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 3nnk_1_F DATA FIRST_RESID 2 DATA SEQUENCE DITQFSQLNP PSRLLMGPGP INADPRVLRA MSSQLIGQYD PAMTHYMNEV DATA SEQUENCE MALYRGVFRT ENRWTMLVDG TSRAGIEAIL VSAIRPGDKV LVPVFGRFGH DATA SEQUENCE LLCEIARRCR AEVHTIEVPW GEVFTPDQVE DAVKRIRPRL LLTVQGDTST DATA SEQUENCE TMLQPLAELG EICRRYDALF YTDATASLGG NPLETDVWGL DAVSAGMQXC DATA SEQUENCE LGGPSGTSPI TLSARMEEAI RRRKCVEEGI RTDAHRDGDE EMIYSNYFDL DATA SEQUENCE GMVMDYWGPE RLNHHTEATT ALFGARECAR LILQEGLDYG IARHKLHGDA DATA SEQUENCE LVKGIQAMGL ETFGDLKHKM NNVLGVVIPQ GINGDQARKL MLEDFGIEIG DATA SEQUENCE TSFGPLHGKV WRIGTMGYNA RKDCVMTTLS ALEAVLNYLK FPTTQGAAMQ DATA SEQUENCE AAWDHYRSER 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.438 176.300 0.230 0.000 2.045 2 D CA 0.000 54.073 54.000 0.121 0.000 0.868 2 D CB 0.000 40.840 40.800 0.067 0.000 0.688 3 I N 0.156 120.846 120.570 0.200 0.000 3.291 3 I HA 0.057 4.227 4.170 -0.000 0.000 0.279 3 I C 2.600 178.859 176.117 0.236 0.000 1.294 3 I CA 2.449 63.907 61.300 0.264 0.000 1.428 3 I CB -0.084 37.977 38.000 0.102 0.000 1.070 3 I HN 0.695 nan 8.210 nan 0.000 0.478 4 T N -2.507 112.130 114.554 0.139 0.000 2.995 4 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 4 T C 1.612 176.339 174.700 0.045 0.000 1.091 4 T CA 1.212 63.359 62.100 0.079 0.000 1.128 4 T CB -0.623 68.270 68.868 0.042 0.000 0.891 4 T HN 0.430 nan 8.240 nan 0.000 0.492 5 Q N 0.012 119.812 119.800 -0.000 0.000 2.280 5 Q HA 0.473 4.813 4.340 -0.000 0.000 0.202 5 Q C 0.226 176.025 176.000 -0.335 0.000 0.903 5 Q CA -0.276 55.428 55.803 -0.166 0.000 0.948 5 Q CB -0.748 27.843 28.738 -0.245 0.000 1.058 5 Q HN 0.787 nan 8.270 nan 0.000 0.493 6 F N 1.703 121.656 119.950 0.005 0.000 2.311 6 F HA 0.419 4.946 4.527 -0.000 0.000 0.371 6 F C 0.746 176.550 175.800 0.005 0.000 1.083 6 F CA -0.823 57.180 58.000 0.005 0.000 1.113 6 F CB 1.739 40.742 39.000 0.005 0.000 1.349 6 F HN 0.198 nan 8.300 nan 0.000 0.470 7 S N 1.718 117.488 115.700 0.116 0.000 2.745 7 S HA 0.364 4.834 4.470 -0.000 0.000 0.292 7 S C -0.258 174.387 174.600 0.074 0.000 1.133 7 S CA -1.028 57.218 58.200 0.076 0.000 0.998 7 S CB 1.234 64.453 63.200 0.032 0.000 1.087 7 S HN 0.631 nan 8.310 nan 0.000 0.551 8 Q N 0.466 120.298 119.800 0.053 0.000 2.873 8 Q HA -0.089 4.251 4.340 -0.000 0.000 0.385 8 Q C -0.447 175.578 176.000 0.042 0.000 1.117 8 Q CA 0.043 55.871 55.803 0.042 0.000 1.167 8 Q CB 0.134 28.890 28.738 0.030 0.000 1.105 8 Q HN 0.686 nan 8.270 nan 0.000 0.444 9 L N 5.305 126.553 121.223 0.042 0.000 2.559 9 L HA 0.014 4.354 4.340 -0.000 0.000 0.274 9 L C -0.279 176.610 176.870 0.032 0.000 1.205 9 L CA 1.386 56.250 54.840 0.041 0.000 0.907 9 L CB -0.069 42.013 42.059 0.038 0.000 1.153 9 L HN 0.935 nan 8.230 nan 0.000 0.490 10 N N 5.682 124.401 118.700 0.031 0.000 2.751 10 N HA 0.323 5.063 4.740 -0.000 0.000 0.234 10 N C -2.517 173.008 175.510 0.024 0.000 1.403 10 N CA -0.872 52.192 53.050 0.024 0.000 0.747 10 N CB 1.060 39.559 38.487 0.019 0.000 1.326 10 N HN 0.447 nan 8.380 nan 0.000 0.532 11 P HA 0.352 nan 4.420 nan 0.000 0.278 11 P C -2.359 174.956 177.300 0.024 0.000 1.238 11 P CA -0.745 62.371 63.100 0.027 0.000 0.794 11 P CB 0.254 31.972 31.700 0.031 0.000 0.955 12 P HA 0.060 nan 4.420 nan 0.000 0.272 12 P C -0.336 176.979 177.300 0.025 0.000 1.240 12 P CA -0.298 62.814 63.100 0.021 0.000 0.791 12 P CB 0.528 32.240 31.700 0.020 0.000 0.978 13 S N 1.454 117.168 115.700 0.022 0.000 2.481 13 S HA 0.209 4.679 4.470 -0.000 0.000 0.276 13 S C -0.145 174.473 174.600 0.030 0.000 1.247 13 S CA -0.492 57.724 58.200 0.026 0.000 1.053 13 S CB -0.613 62.600 63.200 0.021 0.000 0.925 13 S HN 0.227 nan 8.310 nan 0.000 0.491 14 R N 3.585 124.107 120.500 0.037 0.000 2.628 14 R HA 0.355 4.695 4.340 -0.000 0.000 0.288 14 R C -1.379 174.946 176.300 0.042 0.000 0.980 14 R CA -0.846 55.277 56.100 0.039 0.000 0.891 14 R CB 1.496 31.822 30.300 0.042 0.000 1.188 14 R HN 0.555 nan 8.270 nan 0.000 0.450 15 L N 4.395 125.638 121.223 0.033 0.000 2.288 15 L HA 0.338 4.678 4.340 -0.000 0.000 0.283 15 L C -0.618 176.265 176.870 0.021 0.000 1.072 15 L CA -0.098 54.755 54.840 0.022 0.000 0.862 15 L CB 0.309 42.369 42.059 0.002 0.000 1.245 15 L HN 0.476 nan 8.230 nan 0.000 0.432 16 L N 6.470 127.715 121.223 0.037 0.000 2.433 16 L HA 0.211 4.551 4.340 -0.000 0.000 0.284 16 L C 0.511 177.401 176.870 0.034 0.000 1.120 16 L CA 0.114 54.980 54.840 0.042 0.000 0.879 16 L CB 0.230 42.325 42.059 0.060 0.000 1.232 16 L HN 0.630 nan 8.230 nan 0.000 0.454 17 M N 2.344 121.955 119.600 0.018 0.000 2.685 17 M HA 0.250 4.730 4.480 -0.000 0.000 0.355 17 M C 0.750 177.064 176.300 0.024 0.000 1.197 17 M CA -0.090 55.215 55.300 0.009 0.000 0.947 17 M CB 0.297 32.882 32.600 -0.026 0.000 1.346 17 M HN 0.549 nan 8.290 nan 0.000 0.516 18 G N 1.675 110.504 108.800 0.047 0.000 2.630 18 G HA2 0.416 4.376 3.960 -0.000 0.000 0.223 18 G HA3 0.416 4.376 3.960 -0.000 0.000 0.223 18 G C -1.879 173.075 174.900 0.091 0.000 1.434 18 G CA -0.404 44.737 45.100 0.069 0.000 1.057 18 G HN 0.147 nan 8.290 nan 0.000 0.570 19 P HA 0.246 nan 4.420 nan 0.000 0.251 19 P C 0.433 177.808 177.300 0.125 0.000 1.223 19 P CA 0.950 64.130 63.100 0.133 0.000 0.796 19 P CB 0.805 32.612 31.700 0.178 0.000 1.068 20 G N 0.895 109.767 108.800 0.120 0.000 2.326 20 G HA2 0.164 4.124 3.960 -0.000 0.000 0.478 20 G HA3 0.164 4.124 3.960 -0.000 0.000 0.478 20 G C -3.298 171.671 174.900 0.115 0.000 1.551 20 G CA -0.911 44.253 45.100 0.107 0.000 0.946 20 G HN -0.104 nan 8.290 nan 0.000 0.671 21 P HA 0.669 nan 4.420 nan 0.000 0.274 21 P C -0.033 177.316 177.300 0.082 0.000 1.246 21 P CA -0.442 62.708 63.100 0.083 0.000 0.795 21 P CB 1.217 32.961 31.700 0.074 0.000 1.006 22 I N -1.935 118.685 120.570 0.083 0.000 3.023 22 I HA 0.491 4.661 4.170 -0.000 0.000 0.312 22 I C -0.402 175.772 176.117 0.094 0.000 1.056 22 I CA -1.326 60.027 61.300 0.088 0.000 1.033 22 I CB 0.741 38.798 38.000 0.096 0.000 1.233 22 I HN 0.058 nan 8.210 nan 0.000 0.462 23 N N 2.163 120.930 118.700 0.112 0.000 2.412 23 N HA 0.394 5.134 4.740 -0.000 0.000 0.254 23 N C -0.297 175.286 175.510 0.122 0.000 1.232 23 N CA 0.279 53.406 53.050 0.129 0.000 0.880 23 N CB 0.549 39.152 38.487 0.192 0.000 1.076 23 N HN 0.888 nan 8.380 nan 0.000 0.458 24 A N 1.399 124.242 122.820 0.039 0.000 2.351 24 A HA 0.095 4.415 4.320 -0.000 0.000 0.257 24 A C 0.206 177.651 177.584 -0.232 0.000 1.087 24 A CA -0.531 51.486 52.037 -0.034 0.000 0.798 24 A CB 0.279 19.260 19.000 -0.031 0.000 1.033 24 A HN 0.669 nan 8.150 nan 0.000 0.488 25 D N 1.716 121.943 120.400 -0.288 0.000 2.450 25 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 25 D C -1.500 174.548 176.300 -0.420 0.000 1.162 25 D CA -1.147 52.508 54.000 -0.575 0.000 0.879 25 D CB 1.071 41.716 40.800 -0.259 0.000 1.163 25 D HN 0.125 nan 8.370 nan 0.000 0.472 26 P HA -0.108 nan 4.420 nan 0.000 0.218 26 P C 0.988 178.200 177.300 -0.147 0.000 1.148 26 P CA 1.175 64.125 63.100 -0.250 0.000 0.822 26 P CB 0.305 31.881 31.700 -0.206 0.000 0.784 27 R N -0.944 119.471 120.500 -0.142 0.000 2.115 27 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 27 R C 2.101 178.360 176.300 -0.069 0.000 1.111 27 R CA 0.906 56.956 56.100 -0.085 0.000 0.976 27 R CB -1.442 28.818 30.300 -0.067 0.000 0.870 27 R HN 0.106 nan 8.270 nan 0.000 0.445 28 V N 0.918 120.785 119.914 -0.077 0.000 2.307 28 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 28 V C 2.169 178.249 176.094 -0.024 0.000 1.045 28 V CA 1.624 63.900 62.300 -0.040 0.000 1.024 28 V CB -0.439 31.364 31.823 -0.034 0.000 0.651 28 V HN 0.237 nan 8.190 nan 0.000 0.449 29 L N -0.538 120.658 121.223 -0.045 0.000 2.012 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 29 L C 2.815 179.677 176.870 -0.012 0.000 1.073 29 L CA 1.776 56.602 54.840 -0.024 0.000 0.748 29 L CB -0.642 41.393 42.059 -0.039 0.000 0.891 29 L HN 0.230 nan 8.230 nan 0.000 0.431 30 R N -0.125 120.358 120.500 -0.028 0.000 2.081 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 30 R C 2.426 178.713 176.300 -0.021 0.000 1.131 30 R CA 1.303 57.389 56.100 -0.024 0.000 0.960 30 R CB -0.519 29.760 30.300 -0.035 0.000 0.856 30 R HN 0.366 nan 8.270 nan 0.000 0.436 31 A N 0.988 123.792 122.820 -0.027 0.000 1.978 31 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 31 A C 2.090 179.697 177.584 0.039 0.000 1.170 31 A CA 1.309 53.324 52.037 -0.038 0.000 0.636 31 A CB -0.406 18.570 19.000 -0.040 0.000 0.810 31 A HN 0.217 nan 8.150 nan 0.000 0.448 32 M N 0.427 120.071 119.600 0.074 0.000 2.460 32 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 32 M C 1.937 178.304 176.300 0.111 0.000 1.071 32 M CA 1.398 56.772 55.300 0.124 0.000 1.096 32 M CB -0.239 32.408 32.600 0.078 0.000 1.408 32 M HN 0.631 nan 8.290 nan 0.000 0.463 33 S N -1.485 114.253 115.700 0.064 0.000 2.593 33 S HA 0.059 4.529 4.470 -0.000 0.000 0.217 33 S C 0.829 175.460 174.600 0.053 0.000 0.966 33 S CA -0.430 57.800 58.200 0.050 0.000 0.914 33 S CB -0.154 63.060 63.200 0.023 0.000 0.776 33 S HN 0.263 nan 8.310 nan 0.000 0.523 34 S N 1.768 117.504 115.700 0.059 0.000 2.549 34 S HA 0.252 4.722 4.470 -0.000 0.000 0.279 34 S C -0.039 174.634 174.600 0.121 0.000 1.321 34 S CA -0.490 57.718 58.200 0.014 0.000 1.054 34 S CB 0.572 63.662 63.200 -0.184 0.000 0.899 34 S HN 0.601 nan 8.310 nan 0.000 0.497 35 Q N 3.448 123.296 119.800 0.081 0.000 2.421 35 Q HA 0.367 4.707 4.340 -0.000 0.000 0.255 35 Q C -0.699 175.419 176.000 0.196 0.000 1.013 35 Q CA 0.332 56.203 55.803 0.113 0.000 0.895 35 Q CB 0.421 29.199 28.738 0.066 0.000 1.271 35 Q HN 0.691 nan 8.270 nan 0.000 0.460 36 L N 3.520 124.852 121.223 0.182 0.000 2.431 36 L HA 0.514 4.854 4.340 -0.000 0.000 0.260 36 L C 0.448 177.416 176.870 0.164 0.000 1.098 36 L CA -1.028 53.938 54.840 0.210 0.000 0.800 36 L CB 0.563 42.683 42.059 0.101 0.000 1.210 36 L HN 0.655 nan 8.230 nan 0.000 0.465 37 I N -1.647 119.025 120.570 0.169 0.000 3.264 37 I HA 0.675 4.845 4.170 -0.000 0.000 0.309 37 I C 0.205 176.360 176.117 0.064 0.000 1.099 37 I CA -0.693 60.677 61.300 0.117 0.000 0.989 37 I CB 1.175 39.263 38.000 0.146 0.000 1.250 37 I HN 0.545 nan 8.210 nan 0.000 0.478 38 G N 0.807 109.637 108.800 0.048 0.000 2.594 38 G HA2 0.129 4.089 3.960 -0.000 0.000 0.243 38 G HA3 0.129 4.089 3.960 -0.000 0.000 0.243 38 G C 0.396 175.282 174.900 -0.023 0.000 1.229 38 G CA 0.069 45.182 45.100 0.023 0.000 0.843 38 G HN 0.948 nan 8.290 nan 0.000 0.578 39 Q N -0.122 119.627 119.800 -0.086 0.000 2.112 39 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 39 Q C 0.666 176.435 176.000 -0.385 0.000 0.987 39 Q CA 1.683 57.326 55.803 -0.268 0.000 0.858 39 Q CB -0.157 28.358 28.738 -0.372 0.000 0.905 39 Q HN 0.658 nan 8.270 nan 0.000 0.420 40 Y N 0.650 120.954 120.300 0.007 0.000 2.681 40 Y HA 0.266 4.816 4.550 -0.000 0.000 0.267 40 Y C -0.386 175.513 175.900 -0.002 0.000 1.166 40 Y CA -0.853 57.247 58.100 -0.000 0.000 1.209 40 Y CB 0.414 38.880 38.460 0.011 0.000 1.161 40 Y HN 0.077 nan 8.280 nan 0.000 0.534 41 D N 1.313 121.771 120.400 0.096 0.000 2.424 41 D HA 0.005 4.645 4.640 -0.000 0.000 0.244 41 D C -1.721 174.608 176.300 0.049 0.000 1.134 41 D CA -1.332 52.709 54.000 0.069 0.000 0.881 41 D CB 1.844 42.678 40.800 0.058 0.000 1.191 41 D HN 0.064 nan 8.370 nan 0.000 0.445 42 P HA -0.154 nan 4.420 nan 0.000 0.218 42 P C 0.720 178.006 177.300 -0.022 0.000 1.146 42 P CA 1.312 64.416 63.100 0.006 0.000 0.820 42 P CB 0.213 31.904 31.700 -0.015 0.000 0.778 43 A N -1.447 121.351 122.820 -0.036 0.000 1.930 43 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 43 A C 2.157 179.712 177.584 -0.049 0.000 1.176 43 A CA 1.550 53.525 52.037 -0.104 0.000 0.632 43 A CB -1.185 17.777 19.000 -0.064 0.000 0.819 43 A HN 0.097 nan 8.150 nan 0.000 0.445 44 M N 1.064 120.701 119.600 0.062 0.000 2.086 44 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 44 M C 2.156 178.463 176.300 0.012 0.000 1.067 44 M CA 2.691 58.053 55.300 0.103 0.000 1.116 44 M CB -1.028 31.585 32.600 0.023 0.000 1.348 44 M HN 0.520 nan 8.290 nan 0.000 0.407 45 T N -2.525 112.009 114.554 -0.032 0.000 2.915 45 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 45 T C 2.044 176.730 174.700 -0.023 0.000 1.071 45 T CA 1.612 63.671 62.100 -0.068 0.000 1.132 45 T CB -1.064 67.789 68.868 -0.025 0.000 0.878 45 T HN 0.598 nan 8.240 nan 0.000 0.479 46 H N 0.241 119.244 119.070 -0.112 0.000 2.357 46 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 46 H C 1.783 177.067 175.328 -0.074 0.000 1.082 46 H CA 1.548 57.509 56.048 -0.144 0.000 1.342 46 H CB -0.376 29.221 29.762 -0.276 0.000 1.389 46 H HN 0.575 nan 8.280 nan 0.000 0.511 47 Y N 0.056 120.348 120.300 -0.014 0.000 2.373 47 Y HA -0.133 4.417 4.550 -0.000 0.000 0.293 47 Y C 2.979 178.877 175.900 -0.003 0.000 1.129 47 Y CA 0.477 58.569 58.100 -0.013 0.000 1.226 47 Y CB 0.040 38.594 38.460 0.157 0.000 1.000 47 Y HN 0.166 nan 8.280 nan 0.000 0.549 48 M N -0.239 119.408 119.600 0.078 0.000 2.229 48 M HA -0.216 4.264 4.480 -0.000 0.000 0.264 48 M C 1.515 177.910 176.300 0.157 0.000 1.063 48 M CA 1.673 56.976 55.300 0.004 0.000 1.114 48 M CB -0.351 32.007 32.600 -0.405 0.000 1.387 48 M HN 0.332 nan 8.290 nan 0.000 0.420 49 N N -0.159 118.564 118.700 0.039 0.000 2.142 49 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 49 N C 1.554 177.077 175.510 0.022 0.000 1.023 49 N CA 0.912 53.980 53.050 0.029 0.000 0.852 49 N CB 0.004 38.467 38.487 -0.041 0.000 0.998 49 N HN 0.382 nan 8.380 nan 0.000 0.424 50 E N 0.641 120.812 120.200 -0.048 0.000 2.051 50 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 50 E C 2.097 178.758 176.600 0.101 0.000 0.991 50 E CA 0.931 57.325 56.400 -0.010 0.000 0.799 50 E CB -0.002 29.688 29.700 -0.017 0.000 0.748 50 E HN 0.121 nan 8.360 nan 0.000 0.449 51 V N 1.403 121.438 119.914 0.201 0.000 2.287 51 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 51 V C 2.349 178.641 176.094 0.330 0.000 1.053 51 V CA 1.834 64.321 62.300 0.312 0.000 1.027 51 V CB -0.421 31.665 31.823 0.438 0.000 0.646 51 V HN 0.330 nan 8.190 nan 0.000 0.447 52 M N -0.359 119.413 119.600 0.288 0.000 2.065 52 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 52 M C 2.377 178.764 176.300 0.146 0.000 1.069 52 M CA 2.394 57.816 55.300 0.203 0.000 1.110 52 M CB -0.636 32.069 32.600 0.175 0.000 1.328 52 M HN 0.416 nan 8.290 nan 0.000 0.405 53 A N 0.219 123.096 122.820 0.095 0.000 1.930 53 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 53 A C 2.102 179.708 177.584 0.036 0.000 1.175 53 A CA 1.319 53.384 52.037 0.047 0.000 0.627 53 A CB -0.884 18.127 19.000 0.018 0.000 0.815 53 A HN 0.438 nan 8.150 nan 0.000 0.443 54 L N -2.252 118.986 121.223 0.026 0.000 2.017 54 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 54 L C 2.427 179.207 176.870 -0.149 0.000 1.073 54 L CA 1.444 56.234 54.840 -0.083 0.000 0.745 54 L CB -0.536 41.437 42.059 -0.142 0.000 0.894 54 L HN 0.470 nan 8.230 nan 0.000 0.432 55 Y N -0.373 119.932 120.300 0.008 0.000 2.509 55 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 55 Y C 2.569 178.518 175.900 0.081 0.000 1.133 55 Y CA 0.598 58.687 58.100 -0.018 0.000 1.283 55 Y CB -0.217 38.255 38.460 0.020 0.000 1.001 55 Y HN 0.048 nan 8.280 nan 0.000 0.555 56 R N -0.830 119.788 120.500 0.197 0.000 2.081 56 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 56 R C 2.569 178.919 176.300 0.082 0.000 1.131 56 R CA 1.285 57.477 56.100 0.153 0.000 0.960 56 R CB -0.888 29.456 30.300 0.074 0.000 0.856 56 R HN 0.379 nan 8.270 nan 0.000 0.436 57 G N 0.302 109.108 108.800 0.011 0.000 2.443 57 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 57 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 57 G C 1.427 176.288 174.900 -0.065 0.000 1.131 57 G CA 0.441 45.521 45.100 -0.034 0.000 0.775 57 G HN 0.115 nan 8.290 nan 0.000 0.547 58 V N -0.001 119.847 119.914 -0.109 0.000 2.407 58 V HA 0.044 4.164 4.120 -0.000 0.000 0.245 58 V C 2.262 178.262 176.094 -0.158 0.000 1.041 58 V CA 0.910 63.098 62.300 -0.187 0.000 1.040 58 V CB -0.587 31.040 31.823 -0.327 0.000 0.671 58 V HN 0.252 nan 8.190 nan 0.000 0.455 59 F N 0.119 120.068 119.950 -0.001 0.000 2.604 59 F HA 0.185 4.712 4.527 0.000 0.000 0.298 59 F C 1.399 177.138 175.800 -0.101 0.000 1.131 59 F CA 0.183 58.159 58.000 -0.039 0.000 1.457 59 F CB -0.220 38.771 39.000 -0.015 0.000 1.095 59 F HN 0.056 nan 8.300 nan 0.000 0.574 60 R N 0.632 121.169 120.500 0.060 0.000 3.267 60 R HA -0.188 4.152 4.340 -0.000 0.000 0.254 60 R C -0.051 176.236 176.300 -0.022 0.000 0.993 60 R CA 0.896 56.979 56.100 -0.028 0.000 0.670 60 R CB -2.465 27.764 30.300 -0.118 0.000 1.125 60 R HN 0.293 nan 8.270 nan 0.000 0.434 61 T N -1.776 112.794 114.554 0.027 0.000 2.901 61 T HA 0.436 4.786 4.350 -0.000 0.000 0.293 61 T C 0.435 175.137 174.700 0.003 0.000 1.084 61 T CA -0.589 61.514 62.100 0.005 0.000 1.008 61 T CB 1.630 70.499 68.868 0.002 0.000 1.170 61 T HN 0.294 nan 8.240 nan 0.000 0.509 62 E N 1.058 121.251 120.200 -0.013 0.000 2.548 62 E HA 0.185 4.535 4.350 -0.000 0.000 0.206 62 E C -0.296 176.285 176.600 -0.032 0.000 1.005 62 E CA -0.379 56.010 56.400 -0.019 0.000 0.951 62 E CB 0.303 29.990 29.700 -0.022 0.000 1.035 62 E HN 0.409 nan 8.360 nan 0.000 0.470 63 N N 2.023 120.706 118.700 -0.027 0.000 2.411 63 N HA -0.066 4.674 4.740 -0.000 0.000 0.265 63 N C 0.921 176.382 175.510 -0.081 0.000 1.266 63 N CA 0.366 53.394 53.050 -0.037 0.000 0.889 63 N CB 0.836 39.307 38.487 -0.028 0.000 1.069 63 N HN 0.222 nan 8.380 nan 0.000 0.476 64 R N 2.630 123.030 120.500 -0.168 0.000 2.081 64 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 64 R C 0.077 176.101 176.300 -0.460 0.000 1.131 64 R CA 1.258 57.125 56.100 -0.387 0.000 0.960 64 R CB 0.045 29.990 30.300 -0.591 0.000 0.856 64 R HN 0.606 nan 8.270 nan 0.000 0.436 65 W N 1.653 122.938 121.300 -0.025 0.000 1.611 65 W HA 0.242 4.902 4.660 -0.000 0.000 0.395 65 W C -0.733 175.723 176.519 -0.104 0.000 0.698 65 W CA -0.645 56.667 57.345 -0.055 0.000 1.845 65 W CB 0.693 30.120 29.460 -0.054 0.000 1.818 65 W HN -0.124 nan 8.180 nan 0.000 0.270 66 T N 4.293 118.881 114.554 0.055 0.000 2.770 66 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 66 T C 0.168 174.815 174.700 -0.088 0.000 0.988 66 T CA -0.592 61.511 62.100 0.004 0.000 0.957 66 T CB 0.765 69.684 68.868 0.086 0.000 0.930 66 T HN 0.269 nan 8.240 nan 0.000 0.443 67 M N 1.889 121.327 119.600 -0.270 0.000 3.517 67 M HA 0.635 5.115 4.480 -0.000 0.000 0.293 67 M C -2.069 173.820 176.300 -0.685 0.000 1.404 67 M CA -1.185 53.658 55.300 -0.761 0.000 0.837 67 M CB 1.277 33.110 32.600 -1.279 0.000 1.756 67 M HN 0.255 nan 8.290 nan 0.000 0.474 68 L N 1.327 121.988 121.223 -0.937 0.000 2.334 68 L HA 0.806 5.146 4.340 -0.000 0.000 0.272 68 L C -0.947 175.861 176.870 -0.102 0.000 1.020 68 L CA -1.237 53.416 54.840 -0.312 0.000 0.812 68 L CB 2.051 44.133 42.059 0.037 0.000 1.264 68 L HN 0.447 nan 8.230 nan 0.000 0.439 69 V N 0.540 120.458 119.914 0.006 0.000 2.448 69 V HA 0.221 4.341 4.120 -0.000 0.000 0.295 69 V C -0.894 175.292 176.094 0.154 0.000 1.025 69 V CA -0.804 61.553 62.300 0.095 0.000 0.859 69 V CB 1.777 33.654 31.823 0.090 0.000 0.988 69 V HN 0.597 nan 8.190 nan 0.000 0.431 70 D N 4.673 125.178 120.400 0.175 0.000 2.435 70 D HA 0.552 5.192 4.640 -0.000 0.000 0.230 70 D C 0.507 176.960 176.300 0.255 0.000 1.215 70 D CA 0.735 54.859 54.000 0.207 0.000 0.947 70 D CB 1.045 41.979 40.800 0.223 0.000 1.048 70 D HN 0.915 nan 8.370 nan 0.000 0.512 71 G N 0.330 109.251 108.800 0.203 0.000 2.316 71 G HA2 0.334 4.294 3.960 -0.000 0.000 0.296 71 G HA3 0.334 4.294 3.960 -0.000 0.000 0.296 71 G C -0.061 174.927 174.900 0.145 0.000 1.399 71 G CA -0.583 44.636 45.100 0.199 0.000 0.833 71 G HN 0.303 nan 8.290 nan 0.000 0.565 72 T N -1.378 113.249 114.554 0.122 0.000 2.652 72 T HA 0.388 4.738 4.350 -0.000 0.000 0.319 72 T C 1.867 176.615 174.700 0.080 0.000 1.029 72 T CA 0.996 63.150 62.100 0.090 0.000 0.990 72 T CB 0.543 69.458 68.868 0.079 0.000 1.098 72 T HN 0.874 nan 8.240 nan 0.000 0.520 73 S N 0.964 116.698 115.700 0.057 0.000 2.365 73 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 73 S C 2.120 176.744 174.600 0.039 0.000 1.039 73 S CA 1.743 59.965 58.200 0.038 0.000 1.033 73 S CB -0.614 62.591 63.200 0.008 0.000 0.887 73 S HN 0.863 nan 8.310 nan 0.000 0.447 74 R N 1.531 122.060 120.500 0.049 0.000 2.280 74 R HA 0.241 4.581 4.340 -0.000 0.000 0.207 74 R C 2.081 178.366 176.300 -0.026 0.000 1.043 74 R CA 0.929 57.050 56.100 0.034 0.000 1.006 74 R CB -0.391 29.951 30.300 0.069 0.000 0.885 74 R HN 0.343 nan 8.270 nan 0.000 0.467 75 A N 1.490 124.323 122.820 0.021 0.000 1.929 75 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 75 A C 2.403 179.909 177.584 -0.130 0.000 1.176 75 A CA 1.258 53.302 52.037 0.010 0.000 0.628 75 A CB -0.861 18.328 19.000 0.314 0.000 0.816 75 A HN 0.525 nan 8.150 nan 0.000 0.444 76 G N 0.180 108.966 108.800 -0.024 0.000 2.408 76 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 76 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 76 G C 1.500 176.341 174.900 -0.099 0.000 1.150 76 G CA 1.046 46.123 45.100 -0.038 0.000 0.776 76 G HN 0.476 nan 8.290 nan 0.000 0.542 77 I N 0.466 120.991 120.570 -0.076 0.000 2.142 77 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 77 I C 2.625 178.572 176.117 -0.283 0.000 1.078 77 I CA 1.684 62.914 61.300 -0.117 0.000 1.343 77 I CB -0.292 37.701 38.000 -0.011 0.000 1.046 77 I HN 0.254 nan 8.210 nan 0.000 0.405 78 E N 1.201 121.195 120.200 -0.343 0.000 2.077 78 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 78 E C 2.264 178.511 176.600 -0.588 0.000 0.989 78 E CA 1.358 57.471 56.400 -0.479 0.000 0.800 78 E CB -0.060 29.279 29.700 -0.601 0.000 0.746 78 E HN 0.469 nan 8.360 nan 0.000 0.452 79 A N 0.866 123.260 122.820 -0.710 0.000 1.883 79 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 79 A C 2.180 179.637 177.584 -0.213 0.000 1.186 79 A CA 1.543 53.352 52.037 -0.382 0.000 0.624 79 A CB -0.664 18.270 19.000 -0.110 0.000 0.822 79 A HN 0.353 nan 8.150 nan 0.000 0.444 80 I N -0.317 120.108 120.570 -0.241 0.000 2.202 80 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 80 I C 2.378 178.343 176.117 -0.254 0.000 1.091 80 I CA 1.062 62.222 61.300 -0.233 0.000 1.368 80 I CB -0.291 37.542 38.000 -0.279 0.000 1.058 80 I HN 0.304 nan 8.210 nan 0.000 0.410 81 L N -0.185 120.852 121.223 -0.310 0.000 2.027 81 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 81 L C 2.605 179.393 176.870 -0.138 0.000 1.074 81 L CA 0.967 55.660 54.840 -0.246 0.000 0.745 81 L CB -0.779 41.126 42.059 -0.256 0.000 0.898 81 L HN 0.090 nan 8.230 nan 0.000 0.433 82 V N -0.680 119.160 119.914 -0.123 0.000 2.490 82 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 82 V C 2.423 178.508 176.094 -0.015 0.000 1.061 82 V CA 1.915 64.195 62.300 -0.034 0.000 1.064 82 V CB -0.441 31.387 31.823 0.008 0.000 0.670 82 V HN 0.366 nan 8.190 nan 0.000 0.461 83 S N -0.359 115.308 115.700 -0.055 0.000 2.496 83 S HA 0.193 4.663 4.470 -0.000 0.000 0.224 83 S C 1.889 176.454 174.600 -0.058 0.000 0.996 83 S CA 0.886 59.052 58.200 -0.056 0.000 0.927 83 S CB 0.140 63.294 63.200 -0.077 0.000 0.774 83 S HN 0.648 nan 8.310 nan 0.000 0.524 84 A N 0.482 123.263 122.820 -0.065 0.000 2.167 84 A HA 0.451 4.771 4.320 -0.000 0.000 0.208 84 A C 0.603 178.171 177.584 -0.026 0.000 1.198 84 A CA -0.039 51.968 52.037 -0.051 0.000 0.863 84 A CB 0.140 19.098 19.000 -0.070 0.000 0.904 84 A HN 0.391 nan 8.150 nan 0.000 0.484 85 I N 1.610 122.167 120.570 -0.021 0.000 2.312 85 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 85 I C -0.265 175.876 176.117 0.039 0.000 1.008 85 I CA -0.638 60.664 61.300 0.003 0.000 1.226 85 I CB 1.330 39.324 38.000 -0.009 0.000 1.371 85 I HN 0.107 nan 8.210 nan 0.000 0.468 86 R N 6.796 127.324 120.500 0.047 0.000 2.500 86 R HA 0.394 4.734 4.340 -0.000 0.000 0.275 86 R C -2.488 173.851 176.300 0.065 0.000 1.051 86 R CA -1.545 54.606 56.100 0.085 0.000 1.088 86 R CB -0.042 30.299 30.300 0.069 0.000 1.063 86 R HN 0.261 nan 8.270 nan 0.000 0.511 87 P HA 0.059 nan 4.420 nan 0.000 0.264 87 P C 0.404 177.709 177.300 0.009 0.000 1.193 87 P CA 0.893 63.994 63.100 0.002 0.000 0.763 87 P CB 0.747 32.413 31.700 -0.057 0.000 0.810 88 G N 2.113 110.913 108.800 0.001 0.000 2.234 88 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 88 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 88 G C 0.081 174.995 174.900 0.022 0.000 0.997 88 G CA -0.374 44.731 45.100 0.009 0.000 0.623 88 G HN 0.485 nan 8.290 nan 0.000 0.514 89 D N 1.415 121.830 120.400 0.025 0.000 2.423 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.238 89 D C 0.754 177.081 176.300 0.046 0.000 1.142 89 D CA 0.470 54.489 54.000 0.032 0.000 0.884 89 D CB 0.614 41.430 40.800 0.027 0.000 1.199 89 D HN 0.338 nan 8.370 nan 0.000 0.438 90 K N 0.656 121.089 120.400 0.056 0.000 2.205 90 K HA 0.467 4.787 4.320 -0.000 0.000 0.279 90 K C -0.677 175.970 176.600 0.078 0.000 1.027 90 K CA -0.625 55.720 56.287 0.097 0.000 0.932 90 K CB 1.584 34.125 32.500 0.067 0.000 1.032 90 K HN 0.091 nan 8.250 nan 0.000 0.466 91 V N 3.911 123.897 119.914 0.120 0.000 2.760 91 V HA 0.336 4.456 4.120 -0.000 0.000 0.309 91 V C -1.393 174.762 176.094 0.102 0.000 1.077 91 V CA -0.994 61.353 62.300 0.079 0.000 0.910 91 V CB 2.062 33.915 31.823 0.051 0.000 1.008 91 V HN 0.527 nan 8.190 nan 0.000 0.424 92 L N 6.079 127.335 121.223 0.055 0.000 2.325 92 L HA 0.761 5.101 4.340 -0.000 0.000 0.281 92 L C -0.869 176.012 176.870 0.019 0.000 1.004 92 L CA -0.067 54.795 54.840 0.036 0.000 0.823 92 L CB 1.832 43.874 42.059 -0.029 0.000 1.236 92 L HN 0.420 nan 8.230 nan 0.000 0.415 93 V N 6.700 126.621 119.914 0.012 0.000 2.349 93 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 93 V C -2.269 173.787 176.094 -0.064 0.000 1.014 93 V CA -1.442 60.857 62.300 -0.001 0.000 0.826 93 V CB 1.410 33.244 31.823 0.019 0.000 1.009 93 V HN 0.682 nan 8.190 nan 0.000 0.431 94 P HA 0.170 nan 4.420 nan 0.000 0.273 94 P C -0.332 177.004 177.300 0.060 0.000 1.319 94 P CA 0.054 62.882 63.100 -0.453 0.000 0.885 94 P CB 0.554 31.715 31.700 -0.898 0.000 1.015 95 V N 5.748 125.809 119.914 0.246 0.000 2.408 95 V HA 0.207 4.327 4.120 -0.000 0.000 0.267 95 V C 0.780 177.175 176.094 0.501 0.000 1.047 95 V CA 0.145 62.578 62.300 0.221 0.000 0.937 95 V CB -0.337 31.468 31.823 -0.030 0.000 0.999 95 V HN 0.521 nan 8.190 nan 0.000 0.472 96 F N 2.107 122.176 119.950 0.198 0.000 2.825 96 F HA 0.836 5.363 4.527 -0.000 0.000 0.322 96 F C 0.504 176.165 175.800 -0.233 0.000 1.127 96 F CA -0.022 58.011 58.000 0.056 0.000 1.164 96 F CB 0.387 39.434 39.000 0.078 0.000 1.101 96 F HN 0.576 nan 8.300 nan 0.000 0.529 97 G N 0.504 108.946 108.800 -0.596 0.000 2.428 97 G HA2 0.157 4.117 3.960 -0.000 0.000 0.304 97 G HA3 0.157 4.117 3.960 -0.000 0.000 0.304 97 G C -0.276 174.374 174.900 -0.418 0.000 1.303 97 G CA -0.491 44.036 45.100 -0.955 0.000 0.825 97 G HN 0.027 nan 8.290 nan 0.000 0.484 98 R N -0.659 119.574 120.500 -0.445 0.000 2.091 98 R HA -0.021 4.319 4.340 -0.000 0.000 0.238 98 R C 1.960 178.130 176.300 -0.217 0.000 1.136 98 R CA 1.909 57.935 56.100 -0.123 0.000 0.959 98 R CB -0.614 29.512 30.300 -0.290 0.000 0.856 98 R HN 0.440 nan 8.270 nan 0.000 0.437 99 F N -0.044 119.836 119.950 -0.117 0.000 2.661 99 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 99 F C 2.340 178.062 175.800 -0.130 0.000 1.137 99 F CA 0.801 58.744 58.000 -0.095 0.000 1.454 99 F CB -0.460 38.477 39.000 -0.105 0.000 1.103 99 F HN 0.188 nan 8.300 nan 0.000 0.577 100 G N -0.613 108.115 108.800 -0.121 0.000 2.408 100 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 100 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 100 G C 1.544 176.366 174.900 -0.130 0.000 1.150 100 G CA 0.617 45.611 45.100 -0.176 0.000 0.776 100 G HN 0.364 nan 8.290 nan 0.000 0.542 101 H N -0.492 118.578 119.070 -0.001 0.000 2.462 101 H HA 0.034 4.590 4.556 -0.000 0.000 0.292 101 H C 2.474 177.802 175.328 0.001 0.000 1.049 101 H CA 1.004 57.061 56.048 0.015 0.000 1.334 101 H CB -0.009 29.765 29.762 0.021 0.000 1.404 101 H HN 0.302 nan 8.280 nan 0.000 0.544 102 L N 1.095 122.379 121.223 0.101 0.000 2.046 102 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 102 L C 2.215 179.131 176.870 0.076 0.000 1.077 102 L CA 1.252 56.141 54.840 0.083 0.000 0.747 102 L CB -0.724 41.419 42.059 0.140 0.000 0.896 102 L HN 0.114 nan 8.230 nan 0.000 0.432 103 L N -1.583 119.689 121.223 0.081 0.000 2.131 103 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 103 L C 2.578 179.468 176.870 0.033 0.000 1.092 103 L CA 1.164 56.041 54.840 0.062 0.000 0.759 103 L CB -0.872 41.243 42.059 0.094 0.000 0.903 103 L HN 0.402 nan 8.230 nan 0.000 0.435 104 C N -0.419 118.902 119.300 0.035 0.000 2.432 104 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 104 C C 2.755 177.759 174.990 0.023 0.000 1.249 104 C CA 0.395 59.431 59.018 0.029 0.000 1.725 104 C CB -0.618 27.148 27.740 0.045 0.000 2.028 104 C HN 0.486 nan 8.230 nan 0.000 0.477 105 E N 0.751 120.971 120.200 0.032 0.000 2.072 105 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 105 E C 2.022 178.622 176.600 -0.000 0.000 0.985 105 E CA 1.093 57.502 56.400 0.016 0.000 0.801 105 E CB -0.327 29.385 29.700 0.019 0.000 0.750 105 E HN 0.658 nan 8.360 nan 0.000 0.452 106 I N 1.094 121.662 120.570 -0.005 0.000 2.163 106 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 106 I C 2.564 178.658 176.117 -0.039 0.000 1.085 106 I CA 1.163 62.445 61.300 -0.031 0.000 1.347 106 I CB -0.402 37.566 38.000 -0.053 0.000 1.044 106 I HN -0.001 nan 8.210 nan 0.000 0.408 107 A N 0.932 123.733 122.820 -0.031 0.000 1.908 107 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 107 A C 2.426 179.997 177.584 -0.022 0.000 1.181 107 A CA 2.052 54.072 52.037 -0.029 0.000 0.627 107 A CB -0.717 18.274 19.000 -0.016 0.000 0.818 107 A HN 0.398 nan 8.150 nan 0.000 0.445 108 R N -0.439 120.051 120.500 -0.017 0.000 2.091 108 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 108 R C 2.027 178.312 176.300 -0.024 0.000 1.136 108 R CA 1.569 57.657 56.100 -0.019 0.000 0.959 108 R CB -0.196 30.096 30.300 -0.014 0.000 0.856 108 R HN 0.408 nan 8.270 nan 0.000 0.437 109 R N -0.309 120.178 120.500 -0.020 0.000 2.235 109 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 109 R C 1.681 177.969 176.300 -0.020 0.000 1.059 109 R CA 0.842 56.931 56.100 -0.018 0.000 0.997 109 R CB -0.322 29.974 30.300 -0.007 0.000 0.884 109 R HN 0.328 nan 8.270 nan 0.000 0.462 110 C N 0.526 119.813 119.300 -0.021 0.000 2.613 110 C HA 0.240 4.700 4.460 -0.000 0.000 0.273 110 C C 0.709 175.681 174.990 -0.030 0.000 1.304 110 C CA -0.494 58.516 59.018 -0.013 0.000 1.702 110 C CB -1.222 26.510 27.740 -0.012 0.000 1.792 110 C HN 0.513 nan 8.230 nan 0.000 0.588 111 R N -0.347 120.126 120.500 -0.045 0.000 3.422 111 R HA -0.194 4.146 4.340 -0.000 0.000 0.267 111 R C 0.142 176.422 176.300 -0.033 0.000 1.074 111 R CA 0.466 56.533 56.100 -0.055 0.000 0.718 111 R CB -1.840 28.402 30.300 -0.097 0.000 1.157 111 R HN 0.633 nan 8.270 nan 0.000 0.440 112 A N 1.003 123.811 122.820 -0.021 0.000 2.293 112 A HA 0.342 4.662 4.320 -0.000 0.000 0.302 112 A C 0.215 177.792 177.584 -0.011 0.000 1.119 112 A CA -0.509 51.524 52.037 -0.006 0.000 0.823 112 A CB 0.762 19.762 19.000 -0.001 0.000 1.097 112 A HN 0.333 nan 8.150 nan 0.000 0.491 113 E N 1.810 122.013 120.200 0.005 0.000 2.070 113 E HA 0.372 4.722 4.350 -0.000 0.000 0.282 113 E C -1.108 175.482 176.600 -0.017 0.000 1.104 113 E CA -0.295 56.094 56.400 -0.019 0.000 0.876 113 E CB 0.354 30.067 29.700 0.022 0.000 1.055 113 E HN 0.371 nan 8.360 nan 0.000 0.401 114 V N 6.511 126.375 119.914 -0.083 0.000 2.385 114 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 114 V C 0.122 176.121 176.094 -0.158 0.000 1.043 114 V CA -0.431 61.837 62.300 -0.054 0.000 0.906 114 V CB 0.603 32.407 31.823 -0.032 0.000 0.995 114 V HN 0.656 nan 8.190 nan 0.000 0.467 115 H N 3.188 122.255 119.070 -0.005 0.000 2.472 115 H HA 0.672 5.228 4.556 -0.000 0.000 0.338 115 H C 0.105 175.427 175.328 -0.010 0.000 1.133 115 H CA -0.239 55.805 56.048 -0.007 0.000 1.216 115 H CB 2.365 32.117 29.762 -0.017 0.000 1.497 115 H HN 0.749 nan 8.280 nan 0.000 0.500 116 T N 0.390 115.006 114.554 0.104 0.000 2.900 116 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 116 T C -0.191 174.554 174.700 0.076 0.000 1.142 116 T CA -0.948 61.189 62.100 0.062 0.000 1.007 116 T CB 1.457 70.352 68.868 0.045 0.000 1.156 116 T HN 0.544 nan 8.240 nan 0.000 0.490 117 I N -1.222 119.392 120.570 0.075 0.000 2.740 117 I HA 0.829 4.999 4.170 -0.000 0.000 0.303 117 I C -0.741 175.598 176.117 0.370 0.000 1.044 117 I CA -1.105 60.300 61.300 0.175 0.000 1.064 117 I CB 2.402 40.495 38.000 0.155 0.000 1.249 117 I HN 0.660 nan 8.210 nan 0.000 0.433 118 E N 3.091 123.517 120.200 0.377 0.000 2.256 118 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 118 E C -1.335 175.339 176.600 0.123 0.000 0.877 118 E CA -0.842 55.757 56.400 0.331 0.000 0.757 118 E CB 3.198 33.027 29.700 0.215 0.000 1.183 118 E HN 0.625 nan 8.360 nan 0.000 0.418 119 V N 0.446 120.304 119.914 -0.093 0.000 2.815 119 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 119 V C -2.479 173.636 176.094 0.035 0.000 1.064 119 V CA -2.328 59.841 62.300 -0.218 0.000 0.952 119 V CB 1.317 32.758 31.823 -0.637 0.000 1.020 119 V HN 0.516 nan 8.190 nan 0.000 0.439 120 P HA 0.186 nan 4.420 nan 0.000 0.272 120 P C -1.152 176.366 177.300 0.363 0.000 1.230 120 P CA -0.164 63.071 63.100 0.225 0.000 0.788 120 P CB 0.362 32.133 31.700 0.119 0.000 0.949 121 W N 0.707 122.094 121.300 0.146 0.000 2.368 121 W HA 0.429 5.089 4.660 -0.000 0.000 0.316 121 W C 1.005 177.646 176.519 0.202 0.000 1.375 121 W CA 0.144 57.654 57.345 0.275 0.000 1.261 121 W CB -0.351 29.335 29.460 0.378 0.000 1.298 121 W HN 0.393 nan 8.180 nan 0.000 0.539 122 G N 3.308 112.142 108.800 0.057 0.000 3.114 122 G HA2 0.469 4.429 3.960 -0.000 0.000 0.320 122 G HA3 0.469 4.429 3.960 -0.000 0.000 0.320 122 G C -0.477 174.402 174.900 -0.035 0.000 1.453 122 G CA -0.540 44.631 45.100 0.118 0.000 1.084 122 G HN 0.404 nan 8.290 nan 0.000 0.516 123 E N 0.324 120.509 120.200 -0.025 0.000 2.446 123 E HA 0.676 5.026 4.350 -0.000 0.000 0.251 123 E C -0.793 175.668 176.600 -0.232 0.000 1.087 123 E CA -0.861 55.458 56.400 -0.136 0.000 0.937 123 E CB 2.672 32.274 29.700 -0.164 0.000 1.254 123 E HN 0.220 nan 8.360 nan 0.000 0.479 124 V N 0.795 120.484 119.914 -0.375 0.000 3.001 124 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 124 V C -1.345 174.446 176.094 -0.505 0.000 1.099 124 V CA -0.630 61.357 62.300 -0.521 0.000 0.989 124 V CB 1.395 32.832 31.823 -0.642 0.000 1.040 124 V HN 0.448 nan 8.190 nan 0.000 0.434 125 F N 1.731 121.465 119.950 -0.361 0.000 2.382 125 F HA 0.450 4.977 4.527 -0.000 0.000 0.331 125 F C 0.985 176.655 175.800 -0.217 0.000 1.121 125 F CA 0.105 57.968 58.000 -0.228 0.000 1.183 125 F CB 1.231 40.120 39.000 -0.184 0.000 1.207 125 F HN 0.383 nan 8.300 nan 0.000 0.555 126 T N 3.911 118.495 114.554 0.051 0.000 2.909 126 T HA 0.170 4.520 4.350 -0.000 0.000 0.286 126 T C -1.765 172.936 174.700 0.002 0.000 1.002 126 T CA -1.172 60.924 62.100 -0.007 0.000 1.074 126 T CB 1.514 70.374 68.868 -0.014 0.000 0.984 126 T HN 0.305 nan 8.240 nan 0.000 0.495 127 P HA -0.094 nan 4.420 nan 0.000 0.218 127 P C 0.910 178.183 177.300 -0.046 0.000 1.148 127 P CA 0.925 63.988 63.100 -0.062 0.000 0.822 127 P CB 0.192 31.851 31.700 -0.069 0.000 0.784 128 D N -0.842 119.543 120.400 -0.025 0.000 2.097 128 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 128 D C 2.097 178.387 176.300 -0.016 0.000 0.989 128 D CA 1.141 55.130 54.000 -0.018 0.000 0.827 128 D CB -0.593 40.201 40.800 -0.010 0.000 0.966 128 D HN 0.267 nan 8.370 nan 0.000 0.456 129 Q N 0.014 119.822 119.800 0.013 0.000 2.096 129 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 129 Q C 2.386 178.386 176.000 0.001 0.000 0.982 129 Q CA 1.596 57.429 55.803 0.049 0.000 0.850 129 Q CB -0.061 28.774 28.738 0.162 0.000 0.901 129 Q HN 0.376 nan 8.270 nan 0.000 0.422 130 V N -2.043 117.840 119.914 -0.051 0.000 2.591 130 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 130 V C 1.886 177.884 176.094 -0.159 0.000 1.053 130 V CA 1.801 64.015 62.300 -0.144 0.000 1.068 130 V CB -0.424 31.274 31.823 -0.208 0.000 0.689 130 V HN 0.247 nan 8.190 nan 0.000 0.462 131 E N 0.568 120.689 120.200 -0.132 0.000 2.106 131 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 131 E C 1.880 178.352 176.600 -0.214 0.000 0.984 131 E CA 1.535 57.833 56.400 -0.170 0.000 0.806 131 E CB -0.096 29.566 29.700 -0.064 0.000 0.750 131 E HN 0.667 nan 8.360 nan 0.000 0.458 132 D N 0.314 120.638 120.400 -0.128 0.000 2.104 132 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 132 D C 1.809 178.026 176.300 -0.138 0.000 0.994 132 D CA 1.429 55.363 54.000 -0.110 0.000 0.830 132 D CB -0.296 40.471 40.800 -0.054 0.000 0.959 132 D HN 0.296 nan 8.370 nan 0.000 0.452 133 A N 0.692 123.433 122.820 -0.132 0.000 1.898 133 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 133 A C 2.577 180.042 177.584 -0.197 0.000 1.181 133 A CA 1.029 52.986 52.037 -0.134 0.000 0.620 133 A CB -0.733 18.204 19.000 -0.105 0.000 0.819 133 A HN 0.129 nan 8.150 nan 0.000 0.442 134 V N 0.212 119.972 119.914 -0.257 0.000 2.287 134 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 134 V C 2.483 178.329 176.094 -0.413 0.000 1.053 134 V CA 2.487 64.588 62.300 -0.332 0.000 1.027 134 V CB -0.722 30.862 31.823 -0.399 0.000 0.646 134 V HN 0.556 nan 8.190 nan 0.000 0.447 135 K N -0.449 119.651 120.400 -0.501 0.000 2.044 135 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 135 K C 2.417 178.894 176.600 -0.205 0.000 1.049 135 K CA 1.794 57.852 56.287 -0.383 0.000 0.927 135 K CB -0.265 32.069 32.500 -0.276 0.000 0.713 135 K HN 0.364 nan 8.250 nan 0.000 0.443 136 R N 0.453 120.847 120.500 -0.177 0.000 2.070 136 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 136 R C 2.284 178.494 176.300 -0.151 0.000 1.138 136 R CA 1.631 57.654 56.100 -0.128 0.000 0.936 136 R CB -0.234 30.004 30.300 -0.103 0.000 0.839 136 R HN 0.322 nan 8.270 nan 0.000 0.429 137 I N -1.462 118.979 120.570 -0.214 0.000 3.968 137 I HA 0.188 4.358 4.170 -0.000 0.000 0.328 137 I C -0.438 175.531 176.117 -0.247 0.000 1.290 137 I CA 0.070 61.184 61.300 -0.311 0.000 1.163 137 I CB -0.113 37.496 38.000 -0.651 0.000 1.024 137 I HN 0.025 nan 8.210 nan 0.000 0.413 138 R N 1.940 122.329 120.500 -0.184 0.000 2.974 138 R HA -0.099 4.241 4.340 -0.000 0.000 0.258 138 R C -2.461 173.781 176.300 -0.097 0.000 0.892 138 R CA 0.503 56.531 56.100 -0.119 0.000 0.664 138 R CB -1.669 28.591 30.300 -0.067 0.000 1.478 138 R HN 0.441 nan 8.270 nan 0.000 0.498 139 P HA 0.117 nan 4.420 nan 0.000 0.276 139 P C -0.085 177.209 177.300 -0.010 0.000 1.244 139 P CA -0.434 62.634 63.100 -0.054 0.000 0.801 139 P CB 1.015 32.684 31.700 -0.052 0.000 1.006 140 R N 0.626 121.132 120.500 0.010 0.000 2.127 140 R HA 0.133 4.473 4.340 -0.000 0.000 0.217 140 R C 0.070 176.393 176.300 0.039 0.000 1.074 140 R CA 0.742 56.857 56.100 0.024 0.000 0.991 140 R CB 0.141 30.455 30.300 0.024 0.000 0.895 140 R HN 0.386 nan 8.270 nan 0.000 0.450 141 L N 1.663 122.911 121.223 0.042 0.000 2.386 141 L HA 0.400 4.740 4.340 -0.000 0.000 0.271 141 L C -1.062 175.855 176.870 0.078 0.000 0.993 141 L CA -0.950 53.932 54.840 0.070 0.000 0.819 141 L CB 1.740 43.833 42.059 0.055 0.000 1.294 141 L HN 0.034 nan 8.230 nan 0.000 0.414 142 L N 4.555 125.856 121.223 0.130 0.000 2.280 142 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 142 L C -0.888 176.131 176.870 0.247 0.000 1.023 142 L CA 0.005 54.924 54.840 0.132 0.000 0.819 142 L CB 0.847 42.948 42.059 0.071 0.000 1.212 142 L HN 0.427 nan 8.230 nan 0.000 0.420 143 L N 5.586 126.926 121.223 0.195 0.000 2.277 143 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 143 L C -0.049 176.956 176.870 0.226 0.000 1.028 143 L CA -0.490 54.521 54.840 0.284 0.000 0.835 143 L CB 1.179 43.361 42.059 0.204 0.000 1.215 143 L HN 0.651 nan 8.230 nan 0.000 0.425 144 T N -0.309 114.374 114.554 0.216 0.000 2.888 144 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 144 T C -0.157 174.608 174.700 0.109 0.000 1.017 144 T CA -0.775 61.429 62.100 0.174 0.000 1.022 144 T CB 2.436 71.432 68.868 0.214 0.000 1.013 144 T HN 0.081 nan 8.240 nan 0.000 0.465 145 V N 2.804 122.841 119.914 0.204 0.000 2.439 145 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 145 V C 1.403 177.678 176.094 0.302 0.000 1.039 145 V CA -0.469 61.922 62.300 0.151 0.000 0.913 145 V CB 1.277 33.107 31.823 0.011 0.000 0.983 145 V HN 1.079 nan 8.190 nan 0.000 0.460 146 Q N 3.579 123.472 119.800 0.155 0.000 1.990 146 Q HA 0.134 4.474 4.340 -0.000 0.000 0.195 146 Q C 1.021 177.164 176.000 0.238 0.000 0.977 146 Q CA 1.126 57.033 55.803 0.172 0.000 0.828 146 Q CB 0.079 28.875 28.738 0.098 0.000 0.896 146 Q HN 0.880 nan 8.270 nan 0.000 0.447 147 G N 1.113 110.003 108.800 0.151 0.000 2.437 147 G HA2 0.226 4.186 3.960 -0.000 0.000 0.315 147 G HA3 0.226 4.186 3.960 -0.000 0.000 0.315 147 G C -1.666 173.288 174.900 0.089 0.000 1.210 147 G CA -0.435 44.753 45.100 0.147 0.000 0.943 147 G HN 0.201 nan 8.290 nan 0.000 0.471 148 D N 2.318 122.809 120.400 0.151 0.000 2.392 148 D HA 0.187 4.827 4.640 -0.000 0.000 0.228 148 D C 1.766 178.132 176.300 0.110 0.000 1.074 148 D CA -0.362 53.671 54.000 0.056 0.000 0.838 148 D CB 1.502 42.198 40.800 -0.174 0.000 1.067 148 D HN 0.347 nan 8.370 nan 0.000 0.511 149 T N -0.057 114.582 114.554 0.143 0.000 2.962 149 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 149 T C 1.827 176.633 174.700 0.176 0.000 1.088 149 T CA 1.302 63.501 62.100 0.166 0.000 1.127 149 T CB -0.149 68.824 68.868 0.175 0.000 0.883 149 T HN 0.301 nan 8.240 nan 0.000 0.493 150 S N 1.923 117.718 115.700 0.159 0.000 2.423 150 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 150 S C 2.073 176.671 174.600 -0.003 0.000 1.014 150 S CA 1.261 59.491 58.200 0.050 0.000 0.965 150 S CB -0.979 62.154 63.200 -0.112 0.000 0.785 150 S HN 0.811 nan 8.310 nan 0.000 0.495 151 T N -2.790 111.770 114.554 0.010 0.000 2.959 151 T HA 0.220 4.570 4.350 -0.000 0.000 0.254 151 T C 1.126 176.004 174.700 0.296 0.000 1.003 151 T CA 1.000 63.226 62.100 0.210 0.000 0.950 151 T CB -0.241 68.698 68.868 0.119 0.000 1.090 151 T HN 1.077 nan 8.240 nan 0.000 0.503 152 T N 0.530 115.203 114.554 0.199 0.000 5.383 152 T HA -0.176 4.174 4.350 -0.000 0.000 0.279 152 T C 0.084 174.893 174.700 0.182 0.000 1.930 152 T CA 0.689 62.900 62.100 0.186 0.000 3.248 152 T CB -2.610 66.373 68.868 0.192 0.000 1.367 152 T HN 0.427 nan 8.240 nan 0.000 1.030 153 M N 1.013 120.741 119.600 0.214 0.000 2.314 153 M HA 0.587 5.067 4.480 -0.000 0.000 0.342 153 M C 0.301 176.733 176.300 0.219 0.000 1.171 153 M CA -1.330 54.090 55.300 0.200 0.000 1.098 153 M CB 1.302 34.017 32.600 0.193 0.000 1.559 153 M HN 0.322 nan 8.290 nan 0.000 0.459 154 L N 3.616 124.919 121.223 0.134 0.000 2.318 154 L HA 0.335 4.675 4.340 -0.000 0.000 0.277 154 L C -0.563 176.306 176.870 -0.003 0.000 1.008 154 L CA -0.473 54.433 54.840 0.109 0.000 0.846 154 L CB 1.271 43.398 42.059 0.112 0.000 1.220 154 L HN 0.777 nan 8.230 nan 0.000 0.423 155 Q N 7.239 126.977 119.800 -0.104 0.000 2.286 155 Q HA 0.320 4.660 4.340 -0.000 0.000 0.267 155 Q C -2.321 173.617 176.000 -0.104 0.000 1.028 155 Q CA -1.017 54.633 55.803 -0.255 0.000 0.901 155 Q CB 0.959 29.449 28.738 -0.414 0.000 1.183 155 Q HN 0.364 nan 8.270 nan 0.000 0.392 156 P HA -0.003 nan 4.420 nan 0.000 0.271 156 P C -0.661 176.514 177.300 -0.208 0.000 1.220 156 P CA -0.087 62.919 63.100 -0.156 0.000 0.768 156 P CB 0.750 32.383 31.700 -0.113 0.000 0.848 157 L N 2.608 123.613 121.223 -0.363 0.000 2.817 157 L HA 0.264 4.604 4.340 -0.000 0.000 0.248 157 L C 2.032 178.621 176.870 -0.469 0.000 1.133 157 L CA 0.589 55.303 54.840 -0.210 0.000 0.935 157 L CB -1.332 40.773 42.059 0.076 0.000 1.266 157 L HN 0.320 nan 8.230 nan 0.000 0.535 158 A N -0.246 121.960 122.820 -1.022 0.000 1.902 158 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 158 A C 2.102 179.452 177.584 -0.391 0.000 1.181 158 A CA 1.729 53.099 52.037 -1.112 0.000 0.623 158 A CB -0.202 18.220 19.000 -0.964 0.000 0.818 158 A HN 0.461 nan 8.150 nan 0.000 0.443 159 E N -0.940 119.090 120.200 -0.283 0.000 2.385 159 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 159 E C 1.233 177.731 176.600 -0.170 0.000 1.013 159 E CA 0.010 56.311 56.400 -0.165 0.000 0.866 159 E CB 0.025 29.646 29.700 -0.131 0.000 0.832 159 E HN 0.392 nan 8.360 nan 0.000 0.500 160 L N 0.035 121.118 121.223 -0.234 0.000 2.395 160 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 160 L C 2.147 178.678 176.870 -0.564 0.000 1.130 160 L CA 1.170 55.771 54.840 -0.398 0.000 0.826 160 L CB -0.644 41.127 42.059 -0.481 0.000 0.941 160 L HN 0.133 nan 8.230 nan 0.000 0.451 161 G N -1.417 107.231 108.800 -0.253 0.000 2.394 161 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 161 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 161 G C 1.541 176.417 174.900 -0.042 0.000 1.165 161 G CA 0.091 45.164 45.100 -0.045 0.000 0.784 161 G HN 0.249 nan 8.290 nan 0.000 0.535 162 E N 0.522 120.698 120.200 -0.039 0.000 2.110 162 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 162 E C 2.609 179.185 176.600 -0.040 0.000 0.988 162 E CA 0.570 56.953 56.400 -0.028 0.000 0.804 162 E CB -0.184 29.501 29.700 -0.025 0.000 0.745 162 E HN 0.533 nan 8.360 nan 0.000 0.458 163 I N 0.114 120.651 120.570 -0.056 0.000 2.226 163 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 163 I C 2.591 178.754 176.117 0.078 0.000 1.100 163 I CA 0.785 62.104 61.300 0.031 0.000 1.374 163 I CB -0.332 37.646 38.000 -0.037 0.000 1.057 163 I HN 0.113 nan 8.210 nan 0.000 0.413 164 C N 0.197 119.455 119.300 -0.069 0.000 2.440 164 C HA -0.099 4.361 4.460 -0.000 0.000 0.278 164 C C 2.955 177.964 174.990 0.032 0.000 1.295 164 C CA 0.553 59.553 59.018 -0.029 0.000 1.738 164 C CB -1.095 26.578 27.740 -0.112 0.000 1.987 164 C HN 0.425 nan 8.230 nan 0.000 0.492 165 R N 0.755 121.261 120.500 0.011 0.000 2.073 165 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 165 R C 2.453 178.727 176.300 -0.042 0.000 1.134 165 R CA 1.286 57.390 56.100 0.006 0.000 0.952 165 R CB -0.254 30.051 30.300 0.007 0.000 0.850 165 R HN 0.530 nan 8.270 nan 0.000 0.433 166 R N -0.979 119.460 120.500 -0.103 0.000 2.120 166 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 166 R C 1.044 177.096 176.300 -0.413 0.000 1.123 166 R CA 1.338 57.266 56.100 -0.287 0.000 0.975 166 R CB -0.011 30.032 30.300 -0.429 0.000 0.866 166 R HN 0.335 nan 8.270 nan 0.000 0.446 167 Y N -0.376 119.902 120.300 -0.037 0.000 2.555 167 Y HA 0.106 4.656 4.550 -0.000 0.000 0.259 167 Y C -0.145 175.740 175.900 -0.025 0.000 1.179 167 Y CA -0.654 57.425 58.100 -0.035 0.000 1.230 167 Y CB 0.220 38.651 38.460 -0.049 0.000 1.146 167 Y HN 0.042 nan 8.280 nan 0.000 0.526 168 D N 0.859 121.303 120.400 0.073 0.000 2.697 168 D HA -0.181 4.459 4.640 -0.000 0.000 0.238 168 D C -0.347 175.994 176.300 0.068 0.000 1.152 168 D CA 0.756 54.790 54.000 0.055 0.000 0.666 168 D CB -0.722 40.100 40.800 0.037 0.000 1.037 168 D HN 0.352 nan 8.370 nan 0.000 0.423 169 A N 1.008 123.874 122.820 0.077 0.000 2.330 169 A HA 0.691 5.011 4.320 -0.000 0.000 0.327 169 A C 0.106 177.746 177.584 0.094 0.000 1.155 169 A CA -0.721 51.357 52.037 0.068 0.000 0.803 169 A CB 1.006 20.033 19.000 0.044 0.000 1.208 169 A HN 0.301 nan 8.150 nan 0.000 0.477 170 L N 2.207 123.492 121.223 0.103 0.000 2.410 170 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 170 L C -0.531 176.484 176.870 0.241 0.000 1.152 170 L CA -0.003 54.923 54.840 0.144 0.000 0.855 170 L CB 0.340 42.458 42.059 0.099 0.000 1.129 170 L HN 0.687 nan 8.230 nan 0.000 0.463 171 F N 5.341 125.331 119.950 0.068 0.000 2.347 171 F HA 0.336 4.863 4.527 -0.000 0.000 0.366 171 F C -0.603 175.262 175.800 0.109 0.000 1.107 171 F CA -1.229 56.815 58.000 0.074 0.000 1.058 171 F CB 0.484 39.517 39.000 0.055 0.000 1.236 171 F HN 0.255 nan 8.300 nan 0.000 0.456 172 Y N 4.435 124.763 120.300 0.046 0.000 2.487 172 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 172 Y C -0.869 174.921 175.900 -0.184 0.000 1.076 172 Y CA -0.457 57.559 58.100 -0.139 0.000 1.115 172 Y CB 1.827 40.257 38.460 -0.050 0.000 1.235 172 Y HN 0.567 nan 8.280 nan 0.000 0.468 173 T N 3.894 117.646 114.554 -1.335 0.000 2.909 173 T HA 0.211 4.561 4.350 -0.000 0.000 0.299 173 T C -1.997 171.998 174.700 -1.175 0.000 1.073 173 T CA -0.721 60.760 62.100 -1.031 0.000 0.999 173 T CB 0.979 69.543 68.868 -0.506 0.000 1.098 173 T HN 0.714 nan 8.240 nan 0.000 0.477 174 D N 2.755 122.824 120.400 -0.552 0.000 2.380 174 D HA 0.557 5.197 4.640 -0.000 0.000 0.230 174 D C 0.171 176.396 176.300 -0.125 0.000 1.154 174 D CA -0.413 53.461 54.000 -0.210 0.000 0.859 174 D CB 0.867 41.660 40.800 -0.013 0.000 1.045 174 D HN 0.591 nan 8.370 nan 0.000 0.495 175 A N 2.990 125.758 122.820 -0.087 0.000 2.637 175 A HA 0.116 4.436 4.320 -0.000 0.000 0.293 175 A C 1.649 179.222 177.584 -0.018 0.000 1.216 175 A CA 0.146 52.168 52.037 -0.026 0.000 0.956 175 A CB -0.339 18.675 19.000 0.024 0.000 1.174 175 A HN 0.547 nan 8.150 nan 0.000 0.525 176 T N -3.121 111.402 114.554 -0.052 0.000 2.962 176 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 176 T C 1.557 176.212 174.700 -0.075 0.000 1.088 176 T CA 1.831 63.896 62.100 -0.058 0.000 1.127 176 T CB -0.161 68.656 68.868 -0.085 0.000 0.883 176 T HN 0.526 nan 8.240 nan 0.000 0.493 177 A N 0.901 123.663 122.820 -0.098 0.000 2.115 177 A HA 0.345 4.665 4.320 -0.000 0.000 0.211 177 A C 2.457 180.017 177.584 -0.039 0.000 1.169 177 A CA 0.921 52.911 52.037 -0.078 0.000 0.787 177 A CB -0.079 18.854 19.000 -0.112 0.000 0.858 177 A HN 0.682 nan 8.150 nan 0.000 0.474 178 S N -1.213 114.468 115.700 -0.031 0.000 2.539 178 S HA 0.261 4.731 4.470 -0.000 0.000 0.226 178 S C 0.393 174.959 174.600 -0.057 0.000 1.054 178 S CA -0.292 57.892 58.200 -0.026 0.000 0.910 178 S CB -0.647 62.568 63.200 0.025 0.000 0.818 178 S HN 0.298 nan 8.310 nan 0.000 0.490 179 L N 3.518 124.714 121.223 -0.045 0.000 2.601 179 L HA 0.440 4.780 4.340 -0.000 0.000 0.277 179 L C 1.291 178.095 176.870 -0.111 0.000 1.219 179 L CA 1.826 56.626 54.840 -0.066 0.000 0.915 179 L CB -0.246 41.773 42.059 -0.066 0.000 1.160 179 L HN 0.608 nan 8.230 nan 0.000 0.494 180 G N 2.779 111.505 108.800 -0.123 0.000 2.268 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 180 G C 0.797 175.523 174.900 -0.290 0.000 1.010 180 G CA 0.312 45.331 45.100 -0.134 0.000 0.618 180 G HN 1.280 nan 8.290 nan 0.000 0.516 181 G N -0.547 107.992 108.800 -0.435 0.000 2.848 181 G HA2 0.425 4.385 3.960 -0.000 0.000 0.213 181 G HA3 0.425 4.385 3.960 -0.000 0.000 0.213 181 G C 0.286 175.071 174.900 -0.191 0.000 1.101 181 G CA 0.636 45.312 45.100 -0.706 0.000 0.778 181 G HN 0.537 nan 8.290 nan 0.000 0.536 182 N N 0.281 118.925 118.700 -0.093 0.000 2.329 182 N HA 0.310 5.050 4.740 -0.000 0.000 0.282 182 N C -3.309 172.224 175.510 0.038 0.000 1.198 182 N CA -1.137 51.919 53.050 0.010 0.000 0.790 182 N CB 2.619 41.131 38.487 0.042 0.000 1.579 182 N HN -0.232 nan 8.380 nan 0.000 0.475 183 P HA 0.116 nan 4.420 nan 0.000 0.264 183 P C -0.856 176.514 177.300 0.117 0.000 1.193 183 P CA 0.012 63.171 63.100 0.098 0.000 0.763 183 P CB 0.433 32.260 31.700 0.212 0.000 0.810 184 L N 3.372 124.505 121.223 -0.150 0.000 2.555 184 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 184 L C -0.812 175.664 176.870 -0.658 0.000 0.972 184 L CA -0.075 54.565 54.840 -0.334 0.000 0.876 184 L CB 1.462 43.502 42.059 -0.033 0.000 1.216 184 L HN 0.140 nan 8.230 nan 0.000 0.415 185 E N 3.589 122.894 120.200 -1.491 0.000 2.103 185 E HA 0.269 4.619 4.350 -0.000 0.000 0.254 185 E C 0.592 176.765 176.600 -0.711 0.000 0.940 185 E CA -0.148 55.592 56.400 -1.100 0.000 0.771 185 E CB 1.286 30.184 29.700 -1.337 0.000 1.153 185 E HN 0.671 nan 8.360 nan 0.000 0.428 186 T N 1.650 116.016 114.554 -0.314 0.000 2.622 186 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 186 T C 1.007 175.661 174.700 -0.077 0.000 1.047 186 T CA 1.331 63.343 62.100 -0.145 0.000 1.159 186 T CB 0.099 68.903 68.868 -0.106 0.000 0.863 186 T HN 0.277 nan 8.240 nan 0.000 0.422 187 D N 0.558 120.911 120.400 -0.078 0.000 2.123 187 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 187 D C 2.264 178.573 176.300 0.015 0.000 0.976 187 D CA 0.492 54.479 54.000 -0.022 0.000 0.831 187 D CB -0.536 40.248 40.800 -0.026 0.000 0.974 187 D HN 0.174 nan 8.370 nan 0.000 0.469 188 V N 0.173 120.060 119.914 -0.044 0.000 2.490 188 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 188 V C 1.360 177.609 176.094 0.258 0.000 1.061 188 V CA 0.960 63.277 62.300 0.028 0.000 1.064 188 V CB -0.332 31.442 31.823 -0.081 0.000 0.670 188 V HN 0.301 nan 8.190 nan 0.000 0.461 189 W N 0.004 121.344 121.300 0.066 0.000 3.316 189 W HA 0.529 5.189 4.660 -0.000 0.000 0.327 189 W C 1.601 178.237 176.519 0.195 0.000 1.232 189 W CA -0.265 57.153 57.345 0.121 0.000 1.805 189 W CB -1.044 28.495 29.460 0.132 0.000 1.090 189 W HN 0.377 nan 8.180 nan 0.000 0.654 190 G N 1.753 110.746 108.800 0.320 0.000 2.338 190 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.296 190 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.296 190 G C -0.236 174.869 174.900 0.341 0.000 1.040 190 G CA -0.233 45.030 45.100 0.271 0.000 1.004 190 G HN 0.190 nan 8.290 nan 0.000 0.509 191 L N -0.021 121.295 121.223 0.156 0.000 2.292 191 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 191 L C 1.089 177.935 176.870 -0.040 0.000 1.065 191 L CA -0.701 54.089 54.840 -0.084 0.000 0.806 191 L CB 0.967 42.858 42.059 -0.280 0.000 1.175 191 L HN 0.143 nan 8.230 nan 0.000 0.431 192 D N 2.252 122.643 120.400 -0.016 0.000 2.301 192 D HA 0.167 4.807 4.640 -0.000 0.000 0.206 192 D C 0.238 176.525 176.300 -0.020 0.000 0.979 192 D CA 0.546 54.558 54.000 0.020 0.000 0.874 192 D CB 0.870 41.721 40.800 0.085 0.000 0.968 192 D HN 0.516 nan 8.370 nan 0.000 0.510 193 A N 0.586 123.383 122.820 -0.039 0.000 2.517 193 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 193 A C -1.169 176.361 177.584 -0.090 0.000 1.050 193 A CA -0.520 51.515 52.037 -0.002 0.000 0.694 193 A CB 1.887 20.982 19.000 0.159 0.000 1.277 193 A HN -0.101 nan 8.150 nan 0.000 0.400 194 V N 1.660 121.447 119.914 -0.213 0.000 2.686 194 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 194 V C -0.024 175.984 176.094 -0.143 0.000 1.065 194 V CA -0.332 61.791 62.300 -0.295 0.000 0.894 194 V CB 1.954 33.525 31.823 -0.421 0.000 1.004 194 V HN 1.276 nan 8.190 nan 0.000 0.424 195 S N 2.720 118.440 115.700 0.033 0.000 2.526 195 S HA 0.987 5.457 4.470 -0.000 0.000 0.293 195 S C -0.339 174.336 174.600 0.126 0.000 1.092 195 S CA -0.012 58.262 58.200 0.124 0.000 0.980 195 S CB 2.359 65.667 63.200 0.180 0.000 1.048 195 S HN 1.427 nan 8.310 nan 0.000 0.483 196 A N 2.009 124.913 122.820 0.140 0.000 2.985 196 A HA 1.083 5.403 4.320 -0.000 0.000 0.248 196 A C 0.237 177.840 177.584 0.031 0.000 1.195 196 A CA -0.587 51.495 52.037 0.076 0.000 0.798 196 A CB 0.856 19.901 19.000 0.075 0.000 1.376 196 A HN 1.841 nan 8.150 nan 0.000 0.574 197 G N -2.552 106.255 108.800 0.012 0.000 2.608 197 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 197 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 197 G C -0.143 174.771 174.900 0.024 0.000 1.425 197 G CA -0.291 44.818 45.100 0.015 0.000 0.787 197 G HN 0.315 nan 8.290 nan 0.000 0.484 198 M N -0.081 119.542 119.600 0.038 0.000 2.545 198 M HA 0.125 4.605 4.480 -0.000 0.000 0.264 198 M C 1.574 177.906 176.300 0.054 0.000 1.155 198 M CA 0.552 55.885 55.300 0.055 0.000 1.162 198 M CB -0.865 31.774 32.600 0.064 0.000 1.330 198 M HN 0.726 nan 8.290 nan 0.000 0.479 202 L N 1.823 123.085 121.223 0.065 0.000 2.131 202 L HA 0.343 4.683 4.340 -0.000 0.000 0.206 202 L C 1.755 178.668 176.870 0.072 0.000 1.087 202 L CA 2.740 57.618 54.840 0.063 0.000 0.767 202 L CB -1.031 41.068 42.059 0.066 0.000 0.917 202 L HN 0.603 nan 8.230 nan 0.000 0.441 203 G N -0.315 108.531 108.800 0.077 0.000 2.422 203 G HA2 0.192 4.152 3.960 -0.000 0.000 0.290 203 G HA3 0.192 4.152 3.960 -0.000 0.000 0.290 203 G C 0.563 175.482 174.900 0.032 0.000 1.059 203 G CA 0.356 45.497 45.100 0.069 0.000 1.242 203 G HN 1.000 nan 8.290 nan 0.000 0.520 204 G N 0.442 109.264 108.800 0.036 0.000 2.459 204 G HA2 0.362 4.322 3.960 -0.000 0.000 0.273 204 G HA3 0.362 4.322 3.960 -0.000 0.000 0.273 204 G C -2.007 172.923 174.900 0.051 0.000 1.070 204 G CA -0.075 45.057 45.100 0.054 0.000 1.287 204 G HN 0.942 nan 8.290 nan 0.000 0.642 205 P HA 0.488 nan 4.420 nan 0.000 0.288 205 P C 0.724 178.056 177.300 0.053 0.000 1.267 205 P CA -0.083 63.046 63.100 0.048 0.000 0.815 205 P CB 1.490 33.215 31.700 0.043 0.000 0.989 206 S N 1.051 116.783 115.700 0.053 0.000 2.573 206 S HA 0.413 4.883 4.470 -0.000 0.000 0.277 206 S C 1.129 175.763 174.600 0.056 0.000 1.346 206 S CA 0.642 58.875 58.200 0.055 0.000 1.034 206 S CB -0.258 62.976 63.200 0.056 0.000 0.879 206 S HN 0.933 nan 8.310 nan 0.000 0.528 207 G N 0.688 109.526 108.800 0.062 0.000 2.370 207 G HA2 0.039 3.999 3.960 -0.000 0.000 0.174 207 G HA3 0.039 3.999 3.960 -0.000 0.000 0.174 207 G C -0.080 174.869 174.900 0.082 0.000 1.002 207 G CA -0.039 45.102 45.100 0.069 0.000 0.730 207 G HN 1.072 nan 8.290 nan 0.000 0.497 208 T N 0.259 114.858 114.554 0.074 0.000 2.912 208 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 208 T C -0.789 173.939 174.700 0.045 0.000 1.052 208 T CA 0.023 62.166 62.100 0.072 0.000 0.996 208 T CB 2.055 70.963 68.868 0.068 0.000 1.070 208 T HN 0.484 nan 8.240 nan 0.000 0.465 209 S N 3.225 118.946 115.700 0.035 0.000 2.653 209 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 209 S C -2.841 171.729 174.600 -0.050 0.000 1.221 209 S CA -1.528 56.678 58.200 0.010 0.000 1.149 209 S CB 0.339 63.564 63.200 0.042 0.000 1.029 209 S HN 0.292 nan 8.310 nan 0.000 0.481 210 P HA 0.332 nan 4.420 nan 0.000 0.271 210 P C -0.649 176.691 177.300 0.066 0.000 1.220 210 P CA -0.208 62.755 63.100 -0.228 0.000 0.768 210 P CB 0.263 31.593 31.700 -0.618 0.000 0.848 211 I N -0.790 119.772 120.570 -0.013 0.000 2.730 211 I HA 0.779 4.949 4.170 -0.000 0.000 0.298 211 I C -0.727 175.245 176.117 -0.242 0.000 1.089 211 I CA -0.680 60.563 61.300 -0.094 0.000 1.041 211 I CB 2.784 40.722 38.000 -0.104 0.000 1.235 211 I HN 0.118 nan 8.210 nan 0.000 0.423 212 T N 5.835 120.070 114.554 -0.532 0.000 2.876 212 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 212 T C -1.131 173.411 174.700 -0.263 0.000 1.014 212 T CA -0.530 61.301 62.100 -0.448 0.000 0.986 212 T CB 1.215 69.637 68.868 -0.744 0.000 1.021 212 T HN 0.591 nan 8.240 nan 0.000 0.458 213 L N 3.687 124.845 121.223 -0.108 0.000 2.385 213 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 213 L C 0.607 177.484 176.870 0.012 0.000 0.990 213 L CA -1.046 53.772 54.840 -0.037 0.000 0.821 213 L CB 2.306 44.366 42.059 0.002 0.000 1.279 213 L HN 0.794 nan 8.230 nan 0.000 0.412 214 S N 1.579 117.281 115.700 0.003 0.000 2.600 214 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 214 S C 1.308 175.948 174.600 0.067 0.000 1.325 214 S CA 0.038 58.255 58.200 0.027 0.000 1.002 214 S CB 1.507 64.722 63.200 0.025 0.000 0.921 214 S HN 0.733 nan 8.310 nan 0.000 0.554 215 A N 1.911 124.774 122.820 0.070 0.000 1.940 215 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 215 A C 2.369 179.995 177.584 0.070 0.000 1.176 215 A CA 1.609 53.699 52.037 0.089 0.000 0.631 215 A CB -0.811 18.228 19.000 0.066 0.000 0.814 215 A HN 0.933 nan 8.150 nan 0.000 0.446 216 R N -1.489 119.043 120.500 0.053 0.000 2.096 216 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 216 R C 2.194 178.514 176.300 0.033 0.000 1.127 216 R CA 1.437 57.563 56.100 0.043 0.000 0.968 216 R CB -0.353 29.975 30.300 0.046 0.000 0.861 216 R HN 0.405 nan 8.270 nan 0.000 0.440 217 M N 1.168 120.787 119.600 0.031 0.000 2.099 217 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 217 M C 2.283 178.574 176.300 -0.016 0.000 1.067 217 M CA 1.826 57.131 55.300 0.008 0.000 1.124 217 M CB -0.645 31.956 32.600 0.002 0.000 1.353 217 M HN 0.205 nan 8.290 nan 0.000 0.410 218 E N -0.295 119.903 120.200 -0.003 0.000 2.118 218 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 218 E C 1.833 178.403 176.600 -0.049 0.000 0.992 218 E CA 1.587 57.950 56.400 -0.062 0.000 0.804 218 E CB -0.618 29.068 29.700 -0.025 0.000 0.741 218 E HN 0.598 nan 8.360 nan 0.000 0.458 219 E N 0.961 121.160 120.200 -0.001 0.000 2.051 219 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 219 E C 2.095 178.687 176.600 -0.014 0.000 0.991 219 E CA 1.257 57.658 56.400 0.002 0.000 0.799 219 E CB -0.201 29.511 29.700 0.020 0.000 0.748 219 E HN 0.396 nan 8.360 nan 0.000 0.449 220 A N 0.765 123.577 122.820 -0.013 0.000 2.015 220 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 220 A C 2.098 179.660 177.584 -0.037 0.000 1.163 220 A CA 0.995 53.022 52.037 -0.017 0.000 0.646 220 A CB -0.391 18.605 19.000 -0.008 0.000 0.806 220 A HN 0.321 nan 8.150 nan 0.000 0.448 221 I N -1.795 118.740 120.570 -0.059 0.000 2.584 221 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 221 I C 2.544 178.605 176.117 -0.093 0.000 1.145 221 I CA 0.652 61.901 61.300 -0.086 0.000 1.462 221 I CB -0.124 37.803 38.000 -0.121 0.000 1.102 221 I HN 0.106 nan 8.210 nan 0.000 0.433 222 R N 1.025 121.474 120.500 -0.085 0.000 2.115 222 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 222 R C 2.211 178.483 176.300 -0.047 0.000 1.111 222 R CA 1.074 57.130 56.100 -0.072 0.000 0.976 222 R CB -0.325 29.943 30.300 -0.054 0.000 0.870 222 R HN 0.220 nan 8.270 nan 0.000 0.445 223 R N -0.093 120.386 120.500 -0.036 0.000 2.193 223 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 223 R C 1.399 177.679 176.300 -0.034 0.000 1.110 223 R CA 0.826 56.910 56.100 -0.025 0.000 0.988 223 R CB -0.040 30.251 30.300 -0.016 0.000 0.871 223 R HN 0.110 nan 8.270 nan 0.000 0.458 224 R N 1.253 121.723 120.500 -0.050 0.000 2.310 224 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 224 R C 0.397 176.650 176.300 -0.078 0.000 0.933 224 R CA -0.036 56.024 56.100 -0.066 0.000 1.054 224 R CB -0.053 30.201 30.300 -0.076 0.000 0.985 224 R HN 0.050 nan 8.270 nan 0.000 0.489 225 K N 1.231 121.592 120.400 -0.066 0.000 2.473 225 K HA -0.114 4.206 4.320 -0.000 0.000 0.277 225 K C -0.827 175.736 176.600 -0.062 0.000 1.052 225 K CA 0.579 56.827 56.287 -0.065 0.000 1.114 225 K CB 0.207 32.683 32.500 -0.040 0.000 0.869 225 K HN 0.111 nan 8.250 nan 0.000 0.481 226 C N 6.034 125.286 119.300 -0.079 0.000 3.102 226 C HA 0.294 4.754 4.460 -0.000 0.000 0.363 226 C C -1.015 173.922 174.990 -0.088 0.000 1.048 226 C CA -0.864 58.109 59.018 -0.075 0.000 1.330 226 C CB -0.186 27.500 27.740 -0.090 0.000 1.771 226 C HN 0.621 nan 8.230 nan 0.000 0.526 227 V N 5.345 125.200 119.914 -0.098 0.000 2.614 227 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 227 V C 0.843 176.877 176.094 -0.100 0.000 1.049 227 V CA 0.187 62.399 62.300 -0.148 0.000 1.038 227 V CB 1.202 32.836 31.823 -0.316 0.000 0.980 227 V HN 0.826 nan 8.190 nan 0.000 0.481 228 E N 3.600 123.755 120.200 -0.076 0.000 2.442 228 E HA 0.023 4.373 4.350 -0.000 0.000 0.262 228 E C 1.312 177.890 176.600 -0.037 0.000 1.004 228 E CA 0.680 57.059 56.400 -0.036 0.000 0.928 228 E CB 1.229 30.931 29.700 0.003 0.000 0.937 228 E HN 0.858 nan 8.360 nan 0.000 0.446 229 E N 3.632 123.820 120.200 -0.021 0.000 2.110 229 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 229 E C 1.780 178.376 176.600 -0.007 0.000 0.988 229 E CA 1.445 57.838 56.400 -0.012 0.000 0.804 229 E CB -0.764 28.933 29.700 -0.006 0.000 0.745 229 E HN 0.733 nan 8.360 nan 0.000 0.458 230 G N 0.425 109.220 108.800 -0.008 0.000 2.598 230 G HA2 0.157 4.117 3.960 -0.000 0.000 0.215 230 G HA3 0.157 4.117 3.960 -0.000 0.000 0.215 230 G C 1.504 176.403 174.900 -0.002 0.000 1.131 230 G CA 1.013 46.111 45.100 -0.004 0.000 0.785 230 G HN 0.816 nan 8.290 nan 0.000 0.539 231 I N -3.498 117.067 120.570 -0.010 0.000 4.338 231 I HA 0.456 4.626 4.170 -0.000 0.000 0.329 231 I C 0.698 176.801 176.117 -0.023 0.000 1.378 231 I CA -0.711 60.584 61.300 -0.008 0.000 1.170 231 I CB 0.362 38.355 38.000 -0.011 0.000 1.206 231 I HN -0.175 nan 8.210 nan 0.000 0.432 232 R N 3.231 123.713 120.500 -0.030 0.000 2.491 232 R HA 0.302 4.642 4.340 -0.000 0.000 0.283 232 R C 0.281 176.655 176.300 0.124 0.000 1.072 232 R CA 0.693 56.791 56.100 -0.003 0.000 1.048 232 R CB 0.826 31.120 30.300 -0.009 0.000 0.983 232 R HN 0.469 nan 8.270 nan 0.000 0.450 233 T N -0.714 114.030 114.554 0.317 0.000 2.797 233 T HA 0.212 4.562 4.350 -0.000 0.000 0.267 233 T C 0.516 175.285 174.700 0.115 0.000 0.986 233 T CA -0.760 61.449 62.100 0.181 0.000 0.999 233 T CB 0.775 69.722 68.868 0.131 0.000 1.508 233 T HN 0.455 nan 8.240 nan 0.000 0.595 234 D N 0.217 120.638 120.400 0.035 0.000 2.317 234 D HA 0.178 4.818 4.640 -0.000 0.000 0.211 234 D C 1.773 178.050 176.300 -0.038 0.000 0.966 234 D CA 0.823 54.827 54.000 0.006 0.000 0.876 234 D CB -0.320 40.476 40.800 -0.006 0.000 0.927 234 D HN 0.671 nan 8.370 nan 0.000 0.519 235 A N -0.019 122.724 122.820 -0.128 0.000 2.307 235 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 235 A C -0.012 177.342 177.584 -0.383 0.000 1.228 235 A CA 0.057 51.942 52.037 -0.254 0.000 0.857 235 A CB -0.358 18.457 19.000 -0.308 0.000 0.897 235 A HN 0.190 nan 8.150 nan 0.000 0.495 236 H N -0.018 119.054 119.070 0.002 0.000 2.569 236 H HA 0.728 5.284 4.556 -0.000 0.000 0.357 236 H C -0.002 175.324 175.328 -0.004 0.000 1.153 236 H CA -0.757 55.290 56.048 -0.000 0.000 1.193 236 H CB 1.186 30.947 29.762 -0.001 0.000 1.602 236 H HN 0.428 nan 8.280 nan 0.000 0.523 237 R N 1.025 121.596 120.500 0.118 0.000 2.680 237 R HA 0.345 4.685 4.340 -0.000 0.000 0.269 237 R C -1.503 174.820 176.300 0.038 0.000 1.026 237 R CA -1.100 55.035 56.100 0.059 0.000 0.889 237 R CB 1.300 31.619 30.300 0.032 0.000 1.241 237 R HN 0.411 nan 8.270 nan 0.000 0.463 238 D N 0.905 121.315 120.400 0.017 0.000 2.400 238 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 238 D C 0.633 176.931 176.300 -0.003 0.000 1.157 238 D CA 0.601 54.600 54.000 -0.002 0.000 0.889 238 D CB 0.867 41.661 40.800 -0.010 0.000 1.199 238 D HN 0.635 nan 8.370 nan 0.000 0.436 239 G N -0.664 108.127 108.800 -0.014 0.000 2.621 239 G HA2 0.355 4.315 3.960 -0.000 0.000 0.271 239 G HA3 0.355 4.315 3.960 -0.000 0.000 0.271 239 G C 0.937 175.831 174.900 -0.011 0.000 1.236 239 G CA 0.201 45.294 45.100 -0.012 0.000 0.958 239 G HN 0.505 nan 8.290 nan 0.000 0.512 240 D N -0.797 119.599 120.400 -0.007 0.000 2.144 240 D HA 0.037 4.677 4.640 -0.000 0.000 0.200 240 D C 1.209 177.507 176.300 -0.004 0.000 0.978 240 D CA 1.385 55.383 54.000 -0.003 0.000 0.833 240 D CB -0.163 40.638 40.800 0.001 0.000 0.961 240 D HN 0.574 nan 8.370 nan 0.000 0.470 241 E N -0.071 120.124 120.200 -0.009 0.000 2.312 241 E HA 0.368 4.718 4.350 -0.000 0.000 0.259 241 E C 0.321 176.908 176.600 -0.021 0.000 1.122 241 E CA -0.396 55.999 56.400 -0.008 0.000 0.922 241 E CB 0.841 30.537 29.700 -0.007 0.000 1.109 241 E HN 0.687 nan 8.360 nan 0.000 0.442 242 E N 1.189 121.381 120.200 -0.014 0.000 2.410 242 E HA 0.080 4.430 4.350 -0.000 0.000 0.255 242 E C -0.102 176.421 176.600 -0.130 0.000 1.194 242 E CA -0.358 56.016 56.400 -0.043 0.000 0.955 242 E CB 0.366 30.084 29.700 0.029 0.000 0.988 242 E HN 0.384 nan 8.360 nan 0.000 0.461 243 M N 0.246 119.695 119.600 -0.253 0.000 2.241 243 M HA 0.303 4.783 4.480 -0.000 0.000 0.335 243 M C -0.373 175.620 176.300 -0.513 0.000 1.122 243 M CA -0.366 54.732 55.300 -0.337 0.000 1.164 243 M CB 0.252 32.654 32.600 -0.330 0.000 1.459 243 M HN 0.401 nan 8.290 nan 0.000 0.461 244 I N 2.339 122.724 120.570 -0.308 0.000 2.533 244 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 244 I C -0.507 175.465 176.117 -0.242 0.000 1.109 244 I CA 0.041 61.219 61.300 -0.204 0.000 1.412 244 I CB 0.071 38.019 38.000 -0.086 0.000 1.396 244 I HN 0.600 nan 8.210 nan 0.000 0.543 245 Y N 5.047 125.361 120.300 0.024 0.000 3.007 245 Y HA 0.234 4.784 4.550 -0.000 0.000 0.390 245 Y C 0.847 176.784 175.900 0.062 0.000 1.065 245 Y CA 0.005 58.125 58.100 0.033 0.000 1.845 245 Y CB -0.116 38.358 38.460 0.024 0.000 1.828 245 Y HN 0.525 nan 8.280 nan 0.000 0.458 246 S N -0.581 115.196 115.700 0.129 0.000 2.537 246 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 246 S C 0.287 174.943 174.600 0.095 0.000 1.148 246 S CA -0.788 57.501 58.200 0.149 0.000 0.868 246 S CB 0.969 64.328 63.200 0.265 0.000 1.115 246 S HN 0.423 nan 8.310 nan 0.000 0.461 247 N N 1.972 120.729 118.700 0.095 0.000 2.182 247 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 247 N C 1.526 177.175 175.510 0.232 0.000 1.036 247 N CA 1.390 54.510 53.050 0.116 0.000 0.850 247 N CB -0.446 38.094 38.487 0.089 0.000 1.010 247 N HN 0.677 nan 8.380 nan 0.000 0.432 248 Y N -0.619 119.674 120.300 -0.011 0.000 2.293 248 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 248 Y C 0.612 176.457 175.900 -0.091 0.000 1.137 248 Y CA 1.336 59.367 58.100 -0.114 0.000 1.202 248 Y CB -0.091 38.080 38.460 -0.481 0.000 0.990 248 Y HN 0.086 nan 8.280 nan 0.000 0.537 249 F N 0.057 120.093 119.950 0.144 0.000 2.645 249 F HA 0.149 4.676 4.527 -0.000 0.000 0.300 249 F C 0.387 176.150 175.800 -0.062 0.000 1.115 249 F CA -0.670 57.344 58.000 0.023 0.000 1.355 249 F CB -0.446 38.592 39.000 0.064 0.000 1.026 249 F HN -0.121 nan 8.300 nan 0.000 0.536 250 D N 1.302 121.719 120.400 0.029 0.000 2.344 250 D HA 0.076 4.716 4.640 -0.000 0.000 0.253 250 D C 1.197 177.387 176.300 -0.182 0.000 1.255 250 D CA 0.273 54.219 54.000 -0.091 0.000 0.894 250 D CB 0.714 41.433 40.800 -0.135 0.000 1.067 250 D HN 0.232 nan 8.370 nan 0.000 0.492 251 L N 3.092 124.236 121.223 -0.131 0.000 2.395 251 L HA 0.062 4.402 4.340 -0.000 0.000 0.218 251 L C 2.336 179.074 176.870 -0.220 0.000 1.130 251 L CA 0.520 55.264 54.840 -0.160 0.000 0.826 251 L CB -0.032 41.945 42.059 -0.136 0.000 0.941 251 L HN 0.466 nan 8.230 nan 0.000 0.451 252 G N 0.258 108.932 108.800 -0.211 0.000 2.418 252 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 252 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 252 G C 1.596 176.364 174.900 -0.221 0.000 1.158 252 G CA 0.514 45.478 45.100 -0.226 0.000 0.771 252 G HN 0.222 nan 8.290 nan 0.000 0.545 253 M N 0.052 119.509 119.600 -0.238 0.000 2.349 253 M HA 0.058 4.538 4.480 -0.000 0.000 0.266 253 M C 2.554 178.742 176.300 -0.186 0.000 1.076 253 M CA 0.410 55.564 55.300 -0.243 0.000 1.126 253 M CB 0.053 32.434 32.600 -0.364 0.000 1.392 253 M HN 0.091 nan 8.290 nan 0.000 0.440 254 V N 0.615 120.406 119.914 -0.205 0.000 2.358 254 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 254 V C 2.377 178.606 176.094 0.225 0.000 1.047 254 V CA 1.631 63.994 62.300 0.105 0.000 1.035 254 V CB -0.518 31.336 31.823 0.053 0.000 0.658 254 V HN 0.482 nan 8.190 nan 0.000 0.452 255 M N -0.112 119.437 119.600 -0.084 0.000 2.108 255 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 255 M C 1.852 178.115 176.300 -0.062 0.000 1.066 255 M CA 1.867 56.976 55.300 -0.319 0.000 1.107 255 M CB -0.635 31.331 32.600 -1.055 0.000 1.356 255 M HN 0.322 nan 8.290 nan 0.000 0.406 256 D N -0.915 119.477 120.400 -0.014 0.000 2.310 256 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 256 D C 1.553 178.021 176.300 0.280 0.000 0.965 256 D CA 0.975 55.052 54.000 0.129 0.000 0.879 256 D CB -0.191 40.650 40.800 0.068 0.000 0.921 256 D HN 0.395 nan 8.370 nan 0.000 0.510 257 Y N -0.936 119.476 120.300 0.186 0.000 2.365 257 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 257 Y C 1.099 177.086 175.900 0.145 0.000 1.119 257 Y CA 0.561 58.759 58.100 0.163 0.000 1.203 257 Y CB -0.293 38.257 38.460 0.149 0.000 1.026 257 Y HN -0.112 nan 8.280 nan 0.000 0.549 258 W N 1.048 122.384 121.300 0.061 0.000 3.290 258 W HA 0.382 5.042 4.660 -0.000 0.000 0.287 258 W C 1.121 177.742 176.519 0.170 0.000 1.288 258 W CA 0.542 57.905 57.345 0.029 0.000 1.725 258 W CB -0.262 29.285 29.460 0.144 0.000 1.103 258 W HN 0.067 nan 8.180 nan 0.000 0.670 259 G N 0.042 109.095 108.800 0.422 0.000 2.820 259 G HA2 0.300 4.260 3.960 -0.000 0.000 0.291 259 G HA3 0.300 4.260 3.960 -0.000 0.000 0.291 259 G C -1.602 173.427 174.900 0.214 0.000 1.323 259 G CA -0.978 44.351 45.100 0.382 0.000 1.055 259 G HN -0.299 nan 8.290 nan 0.000 0.520 260 P HA -0.064 nan 4.420 nan 0.000 0.216 260 P C 1.633 179.000 177.300 0.110 0.000 1.150 260 P CA 2.242 65.409 63.100 0.112 0.000 0.843 260 P CB 0.023 31.780 31.700 0.095 0.000 0.787 261 E N 0.556 120.840 120.200 0.141 0.000 2.204 261 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 261 E C 1.068 177.748 176.600 0.134 0.000 0.989 261 E CA 0.559 57.035 56.400 0.128 0.000 0.824 261 E CB -0.946 28.846 29.700 0.153 0.000 0.756 261 E HN 0.140 nan 8.360 nan 0.000 0.477 262 R N -0.555 120.050 120.500 0.176 0.000 3.205 262 R HA -0.118 4.222 4.340 -0.000 0.000 0.249 262 R C 0.067 176.560 176.300 0.322 0.000 0.937 262 R CA 0.587 56.832 56.100 0.243 0.000 0.641 262 R CB -2.660 27.774 30.300 0.223 0.000 1.114 262 R HN 0.525 nan 8.270 nan 0.000 0.451 263 L N 1.730 123.142 121.223 0.314 0.000 2.410 263 L HA 0.141 4.481 4.340 -0.000 0.000 0.273 263 L C 0.725 177.758 176.870 0.272 0.000 1.144 263 L CA 0.200 55.186 54.840 0.243 0.000 0.863 263 L CB 0.741 42.897 42.059 0.162 0.000 1.140 263 L HN 0.150 nan 8.230 nan 0.000 0.463 264 N N 4.141 122.949 118.700 0.180 0.000 2.892 264 N HA -0.080 4.660 4.740 -0.000 0.000 0.300 264 N C 1.150 176.592 175.510 -0.114 0.000 1.211 264 N CA 0.240 53.326 53.050 0.059 0.000 1.158 264 N CB -0.248 38.325 38.487 0.144 0.000 1.455 264 N HN 0.666 nan 8.380 nan 0.000 0.524 265 H N 1.014 119.860 119.070 -0.374 0.000 2.333 265 H HA -0.067 4.489 4.556 -0.000 0.000 0.302 265 H C -0.115 175.093 175.328 -0.200 0.000 1.075 265 H CA 1.314 57.219 56.048 -0.239 0.000 1.348 265 H CB 0.423 30.113 29.762 -0.119 0.000 1.393 265 H HN 0.657 nan 8.280 nan 0.000 0.509 266 H N -1.809 116.822 119.070 -0.732 0.000 3.003 266 H HA 0.150 4.706 4.556 -0.000 0.000 0.327 266 H C -1.227 173.815 175.328 -0.476 0.000 1.353 266 H CA -0.569 55.156 56.048 -0.539 0.000 1.142 266 H CB 0.657 30.126 29.762 -0.488 0.000 1.864 266 H HN -0.042 nan 8.280 nan 0.000 0.529 267 T N 1.958 116.371 114.554 -0.234 0.000 2.738 267 T HA 0.079 4.429 4.350 -0.000 0.000 0.293 267 T C 0.414 175.079 174.700 -0.059 0.000 0.913 267 T CA -0.233 61.753 62.100 -0.189 0.000 1.103 267 T CB 0.458 69.279 68.868 -0.079 0.000 0.880 267 T HN 0.450 nan 8.240 nan 0.000 0.526 268 E N 2.779 122.907 120.200 -0.121 0.000 2.415 268 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 268 E C 0.080 176.693 176.600 0.021 0.000 0.995 268 E CA -0.239 56.184 56.400 0.038 0.000 0.915 268 E CB 0.336 29.993 29.700 -0.071 0.000 0.951 268 E HN 0.712 nan 8.360 nan 0.000 0.449 269 A N 4.586 127.462 122.820 0.094 0.000 2.489 269 A HA 0.078 4.398 4.320 -0.000 0.000 0.289 269 A C 1.117 178.628 177.584 -0.122 0.000 1.216 269 A CA 0.304 52.348 52.037 0.011 0.000 0.883 269 A CB -0.333 18.704 19.000 0.063 0.000 1.110 269 A HN 0.819 nan 8.150 nan 0.000 0.523 270 T N 2.211 116.627 114.554 -0.230 0.000 2.674 270 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 270 T C 2.025 176.191 174.700 -0.890 0.000 1.039 270 T CA 2.276 64.056 62.100 -0.533 0.000 1.150 270 T CB -0.322 68.284 68.868 -0.436 0.000 0.864 270 T HN 0.670 nan 8.240 nan 0.000 0.427 271 T N 2.055 116.328 114.554 -0.469 0.000 2.708 271 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 271 T C 2.430 177.061 174.700 -0.115 0.000 1.037 271 T CA 1.251 63.210 62.100 -0.235 0.000 1.146 271 T CB -0.630 68.216 68.868 -0.037 0.000 0.865 271 T HN 0.448 nan 8.240 nan 0.000 0.435 272 A N 0.834 123.606 122.820 -0.080 0.000 1.972 272 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 272 A C 2.264 179.867 177.584 0.032 0.000 1.169 272 A CA 1.215 53.257 52.037 0.008 0.000 0.635 272 A CB -0.767 18.256 19.000 0.038 0.000 0.810 272 A HN 0.490 nan 8.150 nan 0.000 0.446 273 L N -1.667 119.530 121.223 -0.043 0.000 2.056 273 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 273 L C 2.209 179.153 176.870 0.124 0.000 1.078 273 L CA 1.496 56.358 54.840 0.037 0.000 0.749 273 L CB -0.302 41.733 42.059 -0.039 0.000 0.901 273 L HN 0.331 nan 8.230 nan 0.000 0.433 274 F N 0.256 120.201 119.950 -0.007 0.000 2.134 274 F HA -0.087 4.440 4.527 0.000 0.000 0.299 274 F C 2.491 178.269 175.800 -0.036 0.000 1.097 274 F CA 0.893 58.847 58.000 -0.078 0.000 1.264 274 F CB -1.795 37.149 39.000 -0.093 0.000 1.001 274 F HN 0.150 nan 8.300 nan 0.000 0.479 275 G N -0.524 108.391 108.800 0.191 0.000 2.414 275 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 275 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 275 G C 1.918 176.893 174.900 0.125 0.000 1.188 275 G CA 0.964 46.136 45.100 0.120 0.000 0.783 275 G HN 0.447 nan 8.290 nan 0.000 0.537 276 A N 0.399 123.317 122.820 0.163 0.000 1.972 276 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 276 A C 2.306 180.062 177.584 0.286 0.000 1.169 276 A CA 1.766 53.952 52.037 0.248 0.000 0.635 276 A CB -0.415 18.732 19.000 0.245 0.000 0.810 276 A HN 0.361 nan 8.150 nan 0.000 0.446 277 R N -0.562 120.062 120.500 0.208 0.000 2.081 277 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 277 R C 1.943 178.257 176.300 0.023 0.000 1.131 277 R CA 1.488 57.664 56.100 0.127 0.000 0.960 277 R CB -0.179 30.183 30.300 0.103 0.000 0.856 277 R HN 0.465 nan 8.270 nan 0.000 0.436 278 E N 0.387 120.602 120.200 0.026 0.000 2.028 278 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 278 E C 2.146 178.730 176.600 -0.028 0.000 0.988 278 E CA 1.349 57.742 56.400 -0.012 0.000 0.799 278 E CB -0.502 29.193 29.700 -0.008 0.000 0.755 278 E HN 0.414 nan 8.360 nan 0.000 0.447 279 C N 0.999 120.298 119.300 -0.002 0.000 2.376 279 C HA -0.210 4.250 4.460 -0.000 0.000 0.275 279 C C 2.864 177.793 174.990 -0.102 0.000 1.200 279 C CA 1.245 60.255 59.018 -0.013 0.000 1.756 279 C CB -1.289 26.482 27.740 0.051 0.000 2.050 279 C HN 0.510 nan 8.230 nan 0.000 0.460 280 A N 0.062 122.740 122.820 -0.237 0.000 1.877 280 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 280 A C 2.268 179.705 177.584 -0.245 0.000 1.186 280 A CA 1.922 53.688 52.037 -0.451 0.000 0.620 280 A CB -0.670 17.753 19.000 -0.961 0.000 0.822 280 A HN 0.659 nan 8.150 nan 0.000 0.443 281 R N -0.429 119.977 120.500 -0.156 0.000 2.081 281 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 281 R C 1.994 178.259 176.300 -0.059 0.000 1.131 281 R CA 1.573 57.620 56.100 -0.088 0.000 0.960 281 R CB -0.374 29.894 30.300 -0.053 0.000 0.856 281 R HN 0.547 nan 8.270 nan 0.000 0.436 282 L N 0.066 121.259 121.223 -0.049 0.000 2.056 282 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 282 L C 2.409 179.274 176.870 -0.008 0.000 1.078 282 L CA 1.059 55.887 54.840 -0.020 0.000 0.749 282 L CB -0.350 41.703 42.059 -0.010 0.000 0.901 282 L HN 0.233 nan 8.230 nan 0.000 0.433 283 I N -0.088 120.465 120.570 -0.029 0.000 2.179 283 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 283 I C 2.344 178.451 176.117 -0.016 0.000 1.088 283 I CA 1.506 62.797 61.300 -0.017 0.000 1.357 283 I CB -0.168 37.798 38.000 -0.056 0.000 1.051 283 I HN 0.205 nan 8.210 nan 0.000 0.409 284 L N -0.297 120.895 121.223 -0.052 0.000 2.291 284 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 284 L C 2.498 179.365 176.870 -0.005 0.000 1.120 284 L CA 0.894 55.710 54.840 -0.040 0.000 0.799 284 L CB -0.471 41.545 42.059 -0.071 0.000 0.925 284 L HN 0.326 nan 8.230 nan 0.000 0.446 285 Q N -0.038 119.762 119.800 0.001 0.000 2.046 285 Q HA -0.254 4.086 4.340 -0.000 0.000 0.200 285 Q C 2.131 178.160 176.000 0.050 0.000 0.975 285 Q CA 1.701 57.515 55.803 0.019 0.000 0.836 285 Q CB -0.014 28.731 28.738 0.011 0.000 0.896 285 Q HN 0.460 nan 8.270 nan 0.000 0.428 286 E N -0.241 119.995 120.200 0.060 0.000 2.110 286 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 286 E C 0.008 176.724 176.600 0.194 0.000 0.988 286 E CA 0.730 57.190 56.400 0.101 0.000 0.804 286 E CB 0.072 29.829 29.700 0.096 0.000 0.745 286 E HN 0.342 nan 8.360 nan 0.000 0.458 287 G N 0.262 109.138 108.800 0.128 0.000 3.209 287 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 287 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 287 G C 0.018 174.961 174.900 0.072 0.000 1.065 287 G CA -0.071 45.089 45.100 0.100 0.000 0.812 287 G HN 0.242 nan 8.290 nan 0.000 0.573 288 L N 1.482 122.704 121.223 -0.001 0.000 2.012 288 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 288 L C 2.417 179.284 176.870 -0.004 0.000 1.073 288 L CA 2.991 57.824 54.840 -0.011 0.000 0.748 288 L CB -0.343 41.684 42.059 -0.052 0.000 0.891 288 L HN 0.693 nan 8.230 nan 0.000 0.431 289 D N -1.301 119.059 120.400 -0.067 0.000 2.123 289 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 289 D C 2.134 178.427 176.300 -0.012 0.000 0.992 289 D CA 1.615 55.560 54.000 -0.091 0.000 0.833 289 D CB -0.317 40.358 40.800 -0.208 0.000 0.954 289 D HN 0.377 nan 8.370 nan 0.000 0.455 290 Y N 1.266 121.582 120.300 0.026 0.000 2.181 290 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 290 Y C 2.684 178.621 175.900 0.063 0.000 1.146 290 Y CA 1.030 59.151 58.100 0.036 0.000 1.164 290 Y CB -1.002 37.475 38.460 0.028 0.000 0.982 290 Y HN -0.015 nan 8.280 nan 0.000 0.515 291 G N -0.144 108.800 108.800 0.240 0.000 2.418 291 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 291 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 291 G C 1.787 176.867 174.900 0.300 0.000 1.158 291 G CA 1.191 46.432 45.100 0.236 0.000 0.771 291 G HN 0.401 nan 8.290 nan 0.000 0.545 292 I N 1.438 122.121 120.570 0.188 0.000 2.226 292 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 292 I C 3.242 179.460 176.117 0.169 0.000 1.100 292 I CA 1.065 62.454 61.300 0.149 0.000 1.374 292 I CB -0.165 37.873 38.000 0.063 0.000 1.057 292 I HN 0.234 nan 8.210 nan 0.000 0.413 293 A N 0.478 123.384 122.820 0.144 0.000 2.015 293 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 293 A C 2.419 180.061 177.584 0.097 0.000 1.163 293 A CA 1.506 53.614 52.037 0.117 0.000 0.646 293 A CB -0.590 18.488 19.000 0.130 0.000 0.806 293 A HN 0.379 nan 8.150 nan 0.000 0.448 294 R N -1.277 119.301 120.500 0.129 0.000 2.073 294 R HA -0.113 4.226 4.340 -0.000 0.000 0.229 294 R C 2.005 178.356 176.300 0.084 0.000 1.120 294 R CA 1.314 57.459 56.100 0.075 0.000 0.967 294 R CB -0.420 29.949 30.300 0.115 0.000 0.862 294 R HN 0.677 nan 8.270 nan 0.000 0.436 295 H N 0.128 119.269 119.070 0.118 0.000 2.387 295 H HA -0.120 4.436 4.556 0.000 0.000 0.299 295 H C 1.915 177.292 175.328 0.082 0.000 1.090 295 H CA 1.652 57.770 56.048 0.118 0.000 1.332 295 H CB 0.156 29.973 29.762 0.092 0.000 1.386 295 H HN 0.232 nan 8.280 nan 0.000 0.516 296 K N 0.772 121.269 120.400 0.163 0.000 2.001 296 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 296 K C 2.282 178.902 176.600 0.034 0.000 1.048 296 K CA 0.917 57.257 56.287 0.088 0.000 0.932 296 K CB -0.162 32.381 32.500 0.071 0.000 0.715 296 K HN 0.030 nan 8.250 nan 0.000 0.437 297 L N 1.563 122.769 121.223 -0.029 0.000 1.978 297 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 297 L C 2.173 178.966 176.870 -0.129 0.000 1.075 297 L CA 2.073 56.846 54.840 -0.113 0.000 0.767 297 L CB -0.943 40.943 42.059 -0.288 0.000 0.890 297 L HN 0.377 nan 8.230 nan 0.000 0.434 298 H N -0.764 118.352 119.070 0.077 0.000 2.428 298 H HA 0.089 4.645 4.556 -0.000 0.000 0.296 298 H C 2.112 177.449 175.328 0.015 0.000 1.062 298 H CA 1.025 57.119 56.048 0.076 0.000 1.350 298 H CB -0.621 29.185 29.762 0.073 0.000 1.403 298 H HN 0.547 nan 8.280 nan 0.000 0.533 299 G N 1.136 110.005 108.800 0.115 0.000 2.418 299 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 299 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 299 G C 1.326 176.213 174.900 -0.022 0.000 1.158 299 G CA 0.783 45.921 45.100 0.063 0.000 0.771 299 G HN 0.296 nan 8.290 nan 0.000 0.545 300 D N 1.018 121.372 120.400 -0.077 0.000 2.117 300 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 300 D C 2.823 178.858 176.300 -0.441 0.000 0.987 300 D CA 1.216 55.076 54.000 -0.233 0.000 0.829 300 D CB -0.478 40.184 40.800 -0.230 0.000 0.961 300 D HN 0.289 nan 8.370 nan 0.000 0.460 301 A N 0.649 123.220 122.820 -0.414 0.000 1.902 301 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 301 A C 2.178 179.651 177.584 -0.184 0.000 1.181 301 A CA 1.097 52.898 52.037 -0.394 0.000 0.623 301 A CB -0.768 17.997 19.000 -0.391 0.000 0.818 301 A HN 0.255 nan 8.150 nan 0.000 0.443 302 L N -0.011 121.159 121.223 -0.087 0.000 2.017 302 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 302 L C 2.414 179.252 176.870 -0.053 0.000 1.073 302 L CA 1.954 56.768 54.840 -0.042 0.000 0.745 302 L CB -0.499 41.557 42.059 -0.004 0.000 0.894 302 L HN 0.176 nan 8.230 nan 0.000 0.432 303 V N -0.073 119.798 119.914 -0.072 0.000 2.231 303 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 303 V C 2.616 178.669 176.094 -0.068 0.000 1.054 303 V CA 2.326 64.592 62.300 -0.057 0.000 1.015 303 V CB -0.812 30.969 31.823 -0.070 0.000 0.638 303 V HN 0.462 nan 8.190 nan 0.000 0.444 304 K N 0.126 120.447 120.400 -0.132 0.000 2.044 304 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 304 K C 2.277 178.851 176.600 -0.044 0.000 1.049 304 K CA 1.752 57.976 56.287 -0.105 0.000 0.927 304 K CB -0.870 31.524 32.500 -0.176 0.000 0.713 304 K HN 0.583 nan 8.250 nan 0.000 0.443 305 G N 1.824 110.597 108.800 -0.046 0.000 2.446 305 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 305 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 305 G C 1.455 176.360 174.900 0.007 0.000 1.168 305 G CA 0.647 45.739 45.100 -0.014 0.000 0.771 305 G HN 0.083 nan 8.290 nan 0.000 0.551 306 I N 0.742 121.316 120.570 0.005 0.000 2.226 306 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 306 I C 2.814 178.963 176.117 0.054 0.000 1.100 306 I CA 1.162 62.482 61.300 0.034 0.000 1.374 306 I CB -1.264 36.758 38.000 0.037 0.000 1.057 306 I HN 0.320 nan 8.210 nan 0.000 0.413 307 Q N 0.376 120.197 119.800 0.036 0.000 2.124 307 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 307 Q C 2.288 178.319 176.000 0.052 0.000 0.977 307 Q CA 1.837 57.665 55.803 0.042 0.000 0.850 307 Q CB -0.187 28.564 28.738 0.020 0.000 0.901 307 Q HN 0.543 nan 8.270 nan 0.000 0.429 308 A N 0.174 123.021 122.820 0.045 0.000 2.119 308 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 308 A C 1.789 179.414 177.584 0.069 0.000 1.153 308 A CA 0.572 52.641 52.037 0.052 0.000 0.692 308 A CB -0.295 18.735 19.000 0.049 0.000 0.799 308 A HN 0.342 nan 8.150 nan 0.000 0.458 309 M N -0.839 118.813 119.600 0.086 0.000 2.618 309 M HA 0.145 4.625 4.480 -0.000 0.000 0.240 309 M C 1.145 177.558 176.300 0.188 0.000 1.123 309 M CA 0.874 56.252 55.300 0.129 0.000 1.060 309 M CB -0.005 32.674 32.600 0.132 0.000 1.535 309 M HN 0.603 nan 8.290 nan 0.000 0.507 310 G N 1.691 110.579 108.800 0.146 0.000 2.160 310 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 310 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 310 G C -0.328 174.711 174.900 0.231 0.000 1.022 310 G CA -0.052 45.147 45.100 0.164 0.000 0.741 310 G HN 0.458 nan 8.290 nan 0.000 0.508 311 L N -0.388 120.943 121.223 0.179 0.000 2.325 311 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 311 L C 0.602 177.535 176.870 0.105 0.000 1.023 311 L CA -1.002 53.926 54.840 0.148 0.000 0.811 311 L CB 1.564 43.703 42.059 0.133 0.000 1.249 311 L HN 0.173 nan 8.230 nan 0.000 0.431 312 E N 0.423 120.676 120.200 0.089 0.000 2.318 312 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 312 E C -0.633 176.020 176.600 0.089 0.000 1.069 312 E CA -0.451 55.995 56.400 0.076 0.000 0.893 312 E CB 1.491 31.229 29.700 0.064 0.000 1.076 312 E HN 0.609 nan 8.360 nan 0.000 0.414 313 T N -0.893 113.714 114.554 0.088 0.000 2.856 313 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 313 T C -0.716 174.072 174.700 0.147 0.000 1.008 313 T CA -0.790 61.380 62.100 0.117 0.000 0.997 313 T CB 0.663 69.581 68.868 0.084 0.000 0.992 313 T HN 0.311 nan 8.240 nan 0.000 0.454 314 F N 2.053 122.032 119.950 0.049 0.000 2.384 314 F HA 0.592 5.119 4.527 -0.000 0.000 0.338 314 F C 0.876 176.717 175.800 0.069 0.000 1.103 314 F CA 1.132 59.166 58.000 0.058 0.000 1.157 314 F CB 0.256 39.297 39.000 0.069 0.000 1.167 314 F HN 1.341 nan 8.300 nan 0.000 0.529 315 G N 4.064 112.393 108.800 -0.786 0.000 2.746 315 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.685 315 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.685 315 G C -1.428 173.345 174.900 -0.211 0.000 1.350 315 G CA -0.543 44.247 45.100 -0.515 0.000 0.837 315 G HN 0.985 nan 8.290 nan 0.000 0.564 316 D N 0.152 120.477 120.400 -0.126 0.000 2.338 316 D HA 0.368 5.008 4.640 -0.000 0.000 0.255 316 D C 1.890 178.198 176.300 0.013 0.000 1.237 316 D CA -0.318 53.661 54.000 -0.036 0.000 0.883 316 D CB 0.392 41.197 40.800 0.007 0.000 1.087 316 D HN 0.452 nan 8.370 nan 0.000 0.485 317 L N 3.441 124.662 121.223 -0.003 0.000 2.191 317 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 317 L C 2.237 179.096 176.870 -0.018 0.000 1.103 317 L CA 0.823 55.663 54.840 0.001 0.000 0.769 317 L CB -0.248 41.807 42.059 -0.007 0.000 0.908 317 L HN 0.439 nan 8.230 nan 0.000 0.438 318 K N -0.575 119.799 120.400 -0.043 0.000 2.209 318 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 318 K C 0.822 177.224 176.600 -0.331 0.000 1.048 318 K CA 1.222 57.405 56.287 -0.173 0.000 0.940 318 K CB -0.090 32.289 32.500 -0.201 0.000 0.729 318 K HN 0.454 nan 8.250 nan 0.000 0.451 319 H N -0.677 118.377 119.070 -0.025 0.000 2.512 319 H HA 0.183 4.739 4.556 -0.000 0.000 0.276 319 H C -0.594 174.736 175.328 0.003 0.000 1.126 319 H CA -0.355 55.679 56.048 -0.024 0.000 1.060 319 H CB 0.509 30.238 29.762 -0.055 0.000 1.646 319 H HN -0.094 nan 8.280 nan 0.000 0.571 320 K N 1.550 122.000 120.400 0.083 0.000 2.401 320 K HA 0.100 4.420 4.320 -0.000 0.000 0.278 320 K C -0.020 176.631 176.600 0.085 0.000 1.018 320 K CA -0.299 56.040 56.287 0.087 0.000 0.981 320 K CB 0.560 33.099 32.500 0.064 0.000 0.933 320 K HN 0.205 nan 8.250 nan 0.000 0.477 321 M N 3.829 123.490 119.600 0.102 0.000 2.251 321 M HA -0.090 4.390 4.480 -0.000 0.000 0.343 321 M C 1.124 177.476 176.300 0.088 0.000 1.245 321 M CA 0.019 55.376 55.300 0.094 0.000 1.061 321 M CB 0.270 32.930 32.600 0.100 0.000 1.723 321 M HN 0.615 nan 8.290 nan 0.000 0.449 322 N N 2.081 120.832 118.700 0.085 0.000 2.272 322 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 322 N C 0.890 176.487 175.510 0.145 0.000 1.014 322 N CA 1.187 54.301 53.050 0.107 0.000 0.870 322 N CB -0.228 38.332 38.487 0.121 0.000 0.975 322 N HN 0.636 nan 8.380 nan 0.000 0.433 323 N N -0.431 118.353 118.700 0.140 0.000 2.205 323 N HA 0.033 4.773 4.740 -0.000 0.000 0.201 323 N C -0.280 175.310 175.510 0.133 0.000 1.128 323 N CA 0.059 53.217 53.050 0.180 0.000 0.867 323 N CB 0.667 39.268 38.487 0.190 0.000 0.996 323 N HN -0.118 nan 8.380 nan 0.000 0.503 324 V N 0.566 120.548 119.914 0.113 0.000 3.007 324 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 324 V C -0.812 175.347 176.094 0.109 0.000 1.120 324 V CA -0.939 61.426 62.300 0.109 0.000 0.980 324 V CB 2.941 34.833 31.823 0.114 0.000 1.033 324 V HN 0.040 nan 8.190 nan 0.000 0.429 325 L N 1.735 123.024 121.223 0.110 0.000 2.410 325 L HA 0.819 5.159 4.340 -0.000 0.000 0.270 325 L C 0.234 177.191 176.870 0.146 0.000 0.983 325 L CA -0.403 54.507 54.840 0.117 0.000 0.822 325 L CB 2.135 44.247 42.059 0.089 0.000 1.285 325 L HN 0.913 nan 8.230 nan 0.000 0.409 326 G N 3.749 112.661 108.800 0.186 0.000 2.327 326 G HA2 0.502 4.462 3.960 -0.000 0.000 0.302 326 G HA3 0.502 4.462 3.960 -0.000 0.000 0.302 326 G C -0.886 174.136 174.900 0.204 0.000 1.113 326 G CA -0.212 45.016 45.100 0.213 0.000 0.921 326 G HN 0.311 nan 8.290 nan 0.000 0.425 327 V N 3.909 123.937 119.914 0.190 0.000 2.384 327 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 327 V C 0.334 176.500 176.094 0.121 0.000 1.020 327 V CA -0.747 61.674 62.300 0.202 0.000 0.850 327 V CB 1.593 33.586 31.823 0.283 0.000 0.987 327 V HN 0.545 nan 8.190 nan 0.000 0.436 328 V N 6.325 126.273 119.914 0.056 0.000 2.572 328 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 328 V C 0.422 176.370 176.094 -0.244 0.000 1.039 328 V CA -0.156 62.096 62.300 -0.081 0.000 1.055 328 V CB 0.919 32.740 31.823 -0.004 0.000 0.969 328 V HN 0.631 nan 8.190 nan 0.000 0.482 329 I N 7.479 127.733 120.570 -0.527 0.000 2.533 329 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 329 I C -1.190 174.697 176.117 -0.384 0.000 1.109 329 I CA -1.219 59.621 61.300 -0.768 0.000 1.412 329 I CB 0.978 38.378 38.000 -0.999 0.000 1.396 329 I HN 0.552 nan 8.210 nan 0.000 0.543 330 P HA -0.066 nan 4.420 nan 0.000 0.242 330 P C -0.498 176.746 177.300 -0.094 0.000 1.197 330 P CA 0.108 63.070 63.100 -0.230 0.000 0.765 330 P CB 0.065 31.405 31.700 -0.599 0.000 0.936 331 Q N -1.448 118.282 119.800 -0.116 0.000 2.798 331 Q HA -0.042 4.298 4.340 -0.000 0.000 0.167 331 Q C 0.703 176.699 176.000 -0.007 0.000 1.478 331 Q CA 0.500 56.269 55.803 -0.057 0.000 0.498 331 Q CB -1.347 27.378 28.738 -0.022 0.000 0.665 331 Q HN 0.453 nan 8.270 nan 0.000 0.319 332 G N -0.284 108.505 108.800 -0.017 0.000 2.176 332 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.232 332 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.232 332 G C 0.099 175.008 174.900 0.015 0.000 0.986 332 G CA -0.172 44.936 45.100 0.013 0.000 0.643 332 G HN 1.581 nan 8.290 nan 0.000 0.522 333 I N 0.405 120.966 120.570 -0.015 0.000 2.406 333 I HA 0.789 4.959 4.170 -0.000 0.000 0.290 333 I C 0.191 176.296 176.117 -0.021 0.000 0.999 333 I CA -0.832 60.471 61.300 0.005 0.000 1.124 333 I CB 1.379 39.389 38.000 0.017 0.000 1.289 333 I HN 0.250 nan 8.210 nan 0.000 0.441 334 N N 4.141 122.848 118.700 0.012 0.000 2.431 334 N HA 0.157 4.897 4.740 -0.000 0.000 0.265 334 N C 1.382 176.926 175.510 0.057 0.000 1.184 334 N CA 0.921 53.971 53.050 -0.000 0.000 0.943 334 N CB 1.727 40.223 38.487 0.015 0.000 1.080 334 N HN 0.924 nan 8.380 nan 0.000 0.477 335 G N 2.660 111.444 108.800 -0.027 0.000 2.418 335 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 335 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 335 G C 1.296 176.345 174.900 0.247 0.000 1.158 335 G CA 1.365 46.509 45.100 0.072 0.000 0.771 335 G HN 0.756 nan 8.290 nan 0.000 0.545 336 D N -0.110 120.341 120.400 0.084 0.000 2.219 336 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 336 D C 2.228 178.596 176.300 0.114 0.000 0.970 336 D CA 1.513 55.573 54.000 0.101 0.000 0.851 336 D CB -0.445 40.389 40.800 0.056 0.000 0.943 336 D HN 0.534 nan 8.370 nan 0.000 0.488 337 Q N -0.785 119.081 119.800 0.111 0.000 2.123 337 Q HA 0.063 4.403 4.340 -0.000 0.000 0.199 337 Q C 2.535 178.607 176.000 0.120 0.000 0.966 337 Q CA 1.111 56.978 55.803 0.106 0.000 0.845 337 Q CB -0.102 28.692 28.738 0.092 0.000 0.907 337 Q HN 0.496 nan 8.270 nan 0.000 0.439 338 A N 0.885 123.795 122.820 0.151 0.000 1.930 338 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 338 A C 2.017 179.597 177.584 -0.007 0.000 1.175 338 A CA 1.115 53.198 52.037 0.076 0.000 0.627 338 A CB -0.359 18.687 19.000 0.077 0.000 0.815 338 A HN 0.306 nan 8.150 nan 0.000 0.443 339 R N -0.461 120.070 120.500 0.053 0.000 2.081 339 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 339 R C 2.352 178.675 176.300 0.040 0.000 1.131 339 R CA 1.593 57.706 56.100 0.022 0.000 0.960 339 R CB -0.241 30.115 30.300 0.093 0.000 0.856 339 R HN 0.565 nan 8.270 nan 0.000 0.436 340 K N 0.997 121.437 120.400 0.067 0.000 2.026 340 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 340 K C 2.042 178.685 176.600 0.070 0.000 1.048 340 K CA 1.302 57.630 56.287 0.068 0.000 0.929 340 K CB -0.066 32.479 32.500 0.074 0.000 0.713 340 K HN 0.105 nan 8.250 nan 0.000 0.439 341 L N 0.551 121.826 121.223 0.086 0.000 2.093 341 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 341 L C 2.669 179.638 176.870 0.164 0.000 1.085 341 L CA 0.798 55.706 54.840 0.114 0.000 0.755 341 L CB -0.272 41.874 42.059 0.145 0.000 0.904 341 L HN 0.272 nan 8.230 nan 0.000 0.435 342 M N -0.909 118.749 119.600 0.098 0.000 2.117 342 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 342 M C 2.378 178.746 176.300 0.113 0.000 1.065 342 M CA 1.745 57.095 55.300 0.084 0.000 1.114 342 M CB -0.829 31.716 32.600 -0.092 0.000 1.361 342 M HN 0.262 nan 8.290 nan 0.000 0.408 343 L N 0.282 121.545 121.223 0.067 0.000 2.068 343 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 343 L C 2.090 178.993 176.870 0.055 0.000 1.076 343 L CA 1.748 56.622 54.840 0.057 0.000 0.753 343 L CB -0.294 41.792 42.059 0.046 0.000 0.910 343 L HN 0.259 nan 8.230 nan 0.000 0.439 344 E N -1.018 119.212 120.200 0.050 0.000 2.250 344 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 344 E C 0.929 177.522 176.600 -0.012 0.000 0.986 344 E CA 0.945 57.358 56.400 0.022 0.000 0.849 344 E CB 0.188 29.901 29.700 0.022 0.000 0.797 344 E HN 0.501 nan 8.360 nan 0.000 0.482 345 D N -1.165 119.228 120.400 -0.011 0.000 2.423 345 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 345 D C 0.691 176.791 176.300 -0.333 0.000 1.068 345 D CA 0.400 54.303 54.000 -0.162 0.000 0.860 345 D CB 0.302 40.986 40.800 -0.192 0.000 0.992 345 D HN 0.080 nan 8.370 nan 0.000 0.504 346 F N -0.383 119.537 119.950 -0.050 0.000 2.752 346 F HA 0.289 4.816 4.527 0.000 0.000 0.310 346 F C 1.641 177.418 175.800 -0.039 0.000 1.097 346 F CA 0.152 58.122 58.000 -0.050 0.000 1.238 346 F CB 0.936 39.899 39.000 -0.062 0.000 1.061 346 F HN -0.009 nan 8.300 nan 0.000 0.591 347 G N 1.958 110.829 108.800 0.118 0.000 2.179 347 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 347 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 347 G C -0.004 174.935 174.900 0.066 0.000 1.010 347 G CA 0.164 45.305 45.100 0.068 0.000 0.736 347 G HN 0.320 nan 8.290 nan 0.000 0.513 348 I N 0.343 120.957 120.570 0.073 0.000 2.362 348 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 348 I C 0.328 176.446 176.117 0.002 0.000 0.994 348 I CA -0.720 60.593 61.300 0.022 0.000 1.158 348 I CB 1.809 39.797 38.000 -0.019 0.000 1.315 348 I HN 0.208 nan 8.210 nan 0.000 0.451 349 E N 8.023 128.226 120.200 0.006 0.000 2.167 349 E HA 0.430 4.780 4.350 -0.000 0.000 0.284 349 E C -0.910 175.681 176.600 -0.015 0.000 1.016 349 E CA -0.615 55.789 56.400 0.008 0.000 0.817 349 E CB 0.987 30.709 29.700 0.036 0.000 1.080 349 E HN 0.596 nan 8.360 nan 0.000 0.397 350 I N 1.047 121.590 120.570 -0.045 0.000 2.525 350 I HA 0.638 4.808 4.170 -0.000 0.000 0.301 350 I C 0.446 176.569 176.117 0.010 0.000 0.992 350 I CA -1.115 60.151 61.300 -0.058 0.000 1.162 350 I CB 1.794 39.677 38.000 -0.195 0.000 1.332 350 I HN 0.467 nan 8.210 nan 0.000 0.458 351 G N 2.504 111.335 108.800 0.051 0.000 2.403 351 G HA2 0.382 4.342 3.960 -0.000 0.000 0.259 351 G HA3 0.382 4.342 3.960 -0.000 0.000 0.259 351 G C -0.185 174.767 174.900 0.088 0.000 1.244 351 G CA -0.231 44.913 45.100 0.074 0.000 0.849 351 G HN 0.798 nan 8.290 nan 0.000 0.532 352 T N 0.728 115.273 114.554 -0.016 0.000 2.849 352 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 352 T C 0.645 175.129 174.700 -0.360 0.000 1.004 352 T CA -0.270 61.758 62.100 -0.121 0.000 1.021 352 T CB 0.509 69.284 68.868 -0.156 0.000 1.013 352 T HN 0.388 nan 8.240 nan 0.000 0.527 353 S N 1.605 117.125 115.700 -0.301 0.000 2.565 353 S HA 0.669 5.139 4.470 -0.000 0.000 0.290 353 S C -1.102 173.278 174.600 -0.366 0.000 1.150 353 S CA -0.505 57.521 58.200 -0.291 0.000 1.058 353 S CB 0.497 63.620 63.200 -0.127 0.000 1.032 353 S HN 0.534 nan 8.310 nan 0.000 0.510 354 F N 1.197 121.194 119.950 0.078 0.000 2.450 354 F HA 0.704 5.231 4.527 -0.000 0.000 0.332 354 F C 1.208 177.013 175.800 0.008 0.000 1.093 354 F CA 0.170 58.162 58.000 -0.013 0.000 1.003 354 F CB 1.066 40.040 39.000 -0.044 0.000 1.151 354 F HN 0.868 nan 8.300 nan 0.000 0.474 355 G N 2.402 111.274 108.800 0.120 0.000 2.527 355 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.262 355 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.262 355 G C -1.783 173.084 174.900 -0.055 0.000 1.153 355 G CA -0.173 44.932 45.100 0.008 0.000 0.954 355 G HN 0.555 nan 8.290 nan 0.000 0.552 356 P HA 0.216 nan 4.420 nan 0.000 0.242 356 P C 1.144 178.328 177.300 -0.194 0.000 1.197 356 P CA 0.978 63.916 63.100 -0.270 0.000 0.765 356 P CB -0.119 31.249 31.700 -0.554 0.000 0.936 357 L N -2.181 118.972 121.223 -0.116 0.000 3.135 357 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 357 L C 0.636 177.439 176.870 -0.111 0.000 1.200 357 L CA -0.565 54.191 54.840 -0.140 0.000 1.016 357 L CB -0.322 41.615 42.059 -0.202 0.000 1.391 357 L HN -0.052 nan 8.230 nan 0.000 0.588 358 H N 1.087 120.067 119.070 -0.150 0.000 2.975 358 H HA 0.328 4.884 4.556 -0.000 0.000 0.303 358 H C 1.229 176.460 175.328 -0.162 0.000 1.023 358 H CA 0.977 56.933 56.048 -0.154 0.000 1.473 358 H CB 0.712 30.419 29.762 -0.091 0.000 1.498 358 H HN 0.307 nan 8.280 nan 0.000 0.549 359 G N 4.654 113.091 108.800 -0.605 0.000 2.179 359 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 359 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 359 G C 1.148 175.802 174.900 -0.409 0.000 0.977 359 G CA 0.536 45.327 45.100 -0.516 0.000 0.641 359 G HN 0.585 nan 8.290 nan 0.000 0.533 360 K N -0.923 119.254 120.400 -0.372 0.000 2.387 360 K HA 0.464 4.784 4.320 -0.000 0.000 0.197 360 K C 0.557 176.916 176.600 -0.402 0.000 1.127 360 K CA 0.708 56.796 56.287 -0.333 0.000 0.950 360 K CB 1.200 33.568 32.500 -0.220 0.000 1.017 360 K HN 0.413 nan 8.250 nan 0.000 0.519 361 V N 1.773 121.442 119.914 -0.408 0.000 2.638 361 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 361 V C -1.061 174.861 176.094 -0.286 0.000 1.052 361 V CA -1.031 61.064 62.300 -0.342 0.000 0.885 361 V CB 2.480 34.114 31.823 -0.313 0.000 0.999 361 V HN 0.121 nan 8.190 nan 0.000 0.424 362 W N 3.184 124.431 121.300 -0.088 0.000 2.449 362 W HA 0.611 5.271 4.660 0.000 0.000 0.331 362 W C 0.206 176.699 176.519 -0.043 0.000 1.119 362 W CA -0.886 56.414 57.345 -0.074 0.000 1.240 362 W CB 1.422 30.842 29.460 -0.066 0.000 1.251 362 W HN 0.369 nan 8.180 nan 0.000 0.576 363 R N 2.996 123.623 120.500 0.212 0.000 2.337 363 R HA 0.476 4.816 4.340 -0.000 0.000 0.319 363 R C -0.623 175.742 176.300 0.108 0.000 0.954 363 R CA -0.708 55.475 56.100 0.138 0.000 0.840 363 R CB 1.124 31.489 30.300 0.107 0.000 1.164 363 R HN 0.321 nan 8.270 nan 0.000 0.472 364 I N 2.113 122.738 120.570 0.092 0.000 2.330 364 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 364 I C 0.755 176.907 176.117 0.059 0.000 1.001 364 I CA -0.526 60.802 61.300 0.047 0.000 1.193 364 I CB 1.877 39.882 38.000 0.009 0.000 1.345 364 I HN 0.589 nan 8.210 nan 0.000 0.461 365 G N 3.031 111.866 108.800 0.058 0.000 2.389 365 G HA2 0.563 4.523 3.960 -0.000 0.000 0.317 365 G HA3 0.563 4.523 3.960 -0.000 0.000 0.317 365 G C -0.138 174.797 174.900 0.059 0.000 1.137 365 G CA -0.349 44.796 45.100 0.074 0.000 0.870 365 G HN 0.577 nan 8.290 nan 0.000 0.496 366 T N -0.183 114.419 114.554 0.081 0.000 3.410 366 T HA 0.563 4.913 4.350 -0.000 0.000 0.328 366 T C 0.124 174.881 174.700 0.096 0.000 1.567 366 T CA -0.553 61.581 62.100 0.056 0.000 1.626 366 T CB -0.179 68.722 68.868 0.055 0.000 0.939 366 T HN 0.384 nan 8.240 nan 0.000 0.656 367 M N 1.358 121.028 119.600 0.117 0.000 2.644 367 M HA 0.679 5.159 4.480 -0.000 0.000 0.316 367 M C 1.418 177.841 176.300 0.204 0.000 1.200 367 M CA -0.487 54.967 55.300 0.256 0.000 0.944 367 M CB 1.471 34.198 32.600 0.212 0.000 1.691 367 M HN 0.607 nan 8.290 nan 0.000 0.471 368 G N 0.888 109.931 108.800 0.404 0.000 2.702 368 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.342 368 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.342 368 G C 0.490 175.473 174.900 0.138 0.000 1.258 368 G CA 1.457 46.714 45.100 0.261 0.000 0.990 368 G HN 0.867 nan 8.290 nan 0.000 0.548 369 Y N 2.726 123.039 120.300 0.022 0.000 2.274 369 Y HA -0.008 4.542 4.550 -0.000 0.000 0.290 369 Y C 2.662 178.530 175.900 -0.052 0.000 1.145 369 Y CA 2.297 60.389 58.100 -0.014 0.000 1.203 369 Y CB -0.277 38.182 38.460 -0.000 0.000 0.984 369 Y HN 0.361 nan 8.280 nan 0.000 0.533 370 N N 0.328 118.985 118.700 -0.073 0.000 2.398 370 N HA 0.122 4.862 4.740 -0.000 0.000 0.188 370 N C 0.098 175.483 175.510 -0.208 0.000 1.122 370 N CA 0.745 53.690 53.050 -0.176 0.000 0.866 370 N CB -0.174 38.278 38.487 -0.059 0.000 0.970 370 N HN 0.256 nan 8.380 nan 0.000 0.462 371 A N 1.258 123.941 122.820 -0.227 0.000 3.037 371 A HA 0.295 4.615 4.320 -0.000 0.000 0.272 371 A C 0.190 177.477 177.584 -0.495 0.000 1.723 371 A CA -0.167 51.698 52.037 -0.285 0.000 1.413 371 A CB -0.385 18.352 19.000 -0.438 0.000 1.112 371 A HN 0.089 nan 8.150 nan 0.000 0.606 372 R N 0.257 120.340 120.500 -0.694 0.000 2.740 372 R HA 0.319 4.659 4.340 -0.000 0.000 0.273 372 R C 0.535 176.362 176.300 -0.788 0.000 0.998 372 R CA -0.836 54.736 56.100 -0.880 0.000 0.900 372 R CB 1.630 31.639 30.300 -0.486 0.000 1.223 372 R HN 0.477 nan 8.270 nan 0.000 0.466 373 K N 1.356 121.382 120.400 -0.624 0.000 2.044 373 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 373 K C 1.280 177.692 176.600 -0.314 0.000 1.049 373 K CA 2.425 58.479 56.287 -0.387 0.000 0.927 373 K CB -0.019 32.152 32.500 -0.548 0.000 0.713 373 K HN 0.689 nan 8.250 nan 0.000 0.443 374 D N 0.054 120.284 120.400 -0.283 0.000 2.264 374 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 374 D C 1.740 177.929 176.300 -0.185 0.000 0.966 374 D CA 0.932 54.806 54.000 -0.212 0.000 0.864 374 D CB -0.557 40.139 40.800 -0.173 0.000 0.933 374 D HN 0.300 nan 8.370 nan 0.000 0.499 375 C N 0.375 119.547 119.300 -0.213 0.000 2.500 375 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 375 C C 3.080 177.990 174.990 -0.133 0.000 1.288 375 C CA 0.149 59.065 59.018 -0.170 0.000 1.710 375 C CB -0.712 26.912 27.740 -0.195 0.000 2.052 375 C HN 0.224 nan 8.230 nan 0.000 0.488 376 V N 0.710 120.552 119.914 -0.120 0.000 2.261 376 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 376 V C 2.483 178.521 176.094 -0.093 0.000 1.047 376 V CA 2.066 64.333 62.300 -0.055 0.000 1.015 376 V CB -0.677 31.191 31.823 0.075 0.000 0.642 376 V HN 0.381 nan 8.190 nan 0.000 0.446 377 M N 0.249 119.765 119.600 -0.140 0.000 2.065 377 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 377 M C 2.279 178.479 176.300 -0.166 0.000 1.069 377 M CA 2.212 57.388 55.300 -0.207 0.000 1.110 377 M CB -1.390 31.040 32.600 -0.284 0.000 1.328 377 M HN 0.358 nan 8.290 nan 0.000 0.405 378 T N -0.216 114.258 114.554 -0.133 0.000 2.746 378 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 378 T C 1.722 176.341 174.700 -0.135 0.000 1.039 378 T CA 1.966 64.007 62.100 -0.100 0.000 1.142 378 T CB -0.436 68.393 68.868 -0.064 0.000 0.866 378 T HN 0.451 nan 8.240 nan 0.000 0.444 379 T N 2.328 116.799 114.554 -0.139 0.000 2.708 379 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 379 T C 2.001 176.583 174.700 -0.196 0.000 1.037 379 T CA 0.836 62.836 62.100 -0.167 0.000 1.146 379 T CB -0.446 68.346 68.868 -0.128 0.000 0.865 379 T HN 0.227 nan 8.240 nan 0.000 0.435 380 L N 1.474 122.604 121.223 -0.156 0.000 1.994 380 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 380 L C 2.984 179.762 176.870 -0.155 0.000 1.071 380 L CA 1.662 56.418 54.840 -0.140 0.000 0.745 380 L CB -0.743 41.250 42.059 -0.111 0.000 0.892 380 L HN 0.383 nan 8.230 nan 0.000 0.431 381 S N -0.145 115.464 115.700 -0.152 0.000 2.382 381 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 381 S C 2.105 176.567 174.600 -0.230 0.000 1.027 381 S CA 0.876 59.000 58.200 -0.126 0.000 0.991 381 S CB -0.542 62.614 63.200 -0.073 0.000 0.823 381 S HN 0.383 nan 8.310 nan 0.000 0.469 382 A N 1.929 124.505 122.820 -0.407 0.000 1.898 382 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 382 A C 2.253 179.402 177.584 -0.726 0.000 1.181 382 A CA 1.170 52.636 52.037 -0.952 0.000 0.620 382 A CB -0.833 17.537 19.000 -1.050 0.000 0.819 382 A HN 0.500 nan 8.150 nan 0.000 0.442 383 L N -0.638 120.319 121.223 -0.444 0.000 2.017 383 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 383 L C 2.651 179.393 176.870 -0.213 0.000 1.073 383 L CA 2.343 56.974 54.840 -0.348 0.000 0.745 383 L CB -0.384 41.493 42.059 -0.304 0.000 0.894 383 L HN 0.652 nan 8.230 nan 0.000 0.432 384 E N -0.377 119.743 120.200 -0.134 0.000 2.077 384 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 384 E C 2.086 178.698 176.600 0.021 0.000 0.989 384 E CA 1.140 57.532 56.400 -0.013 0.000 0.800 384 E CB -0.024 29.683 29.700 0.012 0.000 0.746 384 E HN 0.564 nan 8.360 nan 0.000 0.452 385 A N 0.448 123.252 122.820 -0.028 0.000 1.940 385 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 385 A C 2.375 180.026 177.584 0.112 0.000 1.176 385 A CA 1.540 53.610 52.037 0.055 0.000 0.631 385 A CB -0.634 18.420 19.000 0.089 0.000 0.814 385 A HN 0.237 nan 8.150 nan 0.000 0.446 386 V N -0.103 119.830 119.914 0.031 0.000 2.358 386 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 386 V C 2.543 178.742 176.094 0.176 0.000 1.047 386 V CA 1.838 64.207 62.300 0.114 0.000 1.035 386 V CB -0.668 31.146 31.823 -0.016 0.000 0.658 386 V HN 0.570 nan 8.190 nan 0.000 0.452 387 L N 0.186 121.481 121.223 0.120 0.000 2.093 387 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 387 L C 2.361 179.395 176.870 0.273 0.000 1.085 387 L CA 1.314 56.277 54.840 0.204 0.000 0.755 387 L CB -0.687 41.514 42.059 0.236 0.000 0.904 387 L HN 0.378 nan 8.230 nan 0.000 0.435 388 N N -0.762 118.073 118.700 0.225 0.000 2.381 388 N HA -0.215 4.525 4.740 -0.000 0.000 0.182 388 N C 1.616 177.249 175.510 0.205 0.000 1.025 388 N CA 1.091 54.252 53.050 0.185 0.000 0.888 388 N CB -0.162 38.411 38.487 0.144 0.000 0.965 388 N HN 0.432 nan 8.380 nan 0.000 0.438 389 Y N 0.183 120.541 120.300 0.096 0.000 2.397 389 Y HA 0.086 4.636 4.550 -0.000 0.000 0.292 389 Y C 1.198 177.150 175.900 0.086 0.000 1.115 389 Y CA 0.413 58.564 58.100 0.085 0.000 1.208 389 Y CB 0.182 38.696 38.460 0.091 0.000 1.046 389 Y HN -0.143 nan 8.280 nan 0.000 0.552 390 L N 1.733 123.012 121.223 0.093 0.000 2.645 390 L HA 0.088 4.428 4.340 -0.000 0.000 0.234 390 L C 0.428 177.334 176.870 0.061 0.000 1.165 390 L CA 0.613 55.467 54.840 0.024 0.000 0.944 390 L CB -1.023 41.099 42.059 0.106 0.000 1.149 390 L HN 0.159 nan 8.230 nan 0.000 0.446 391 K N -1.587 118.850 120.400 0.063 0.000 3.230 391 K HA -0.270 4.050 4.320 -0.000 0.000 0.285 391 K C 0.110 176.793 176.600 0.137 0.000 1.196 391 K CA 0.451 56.778 56.287 0.066 0.000 0.838 391 K CB -2.091 30.420 32.500 0.018 0.000 1.262 391 K HN 0.191 nan 8.250 nan 0.000 0.492 392 F N 2.415 122.386 119.950 0.036 0.000 2.391 392 F HA 0.341 4.868 4.527 -0.000 0.000 0.359 392 F C -2.228 173.598 175.800 0.043 0.000 1.122 392 F CA -2.478 55.549 58.000 0.044 0.000 1.120 392 F CB 0.901 39.940 39.000 0.066 0.000 1.142 392 F HN -0.192 nan 8.300 nan 0.000 0.483 393 P HA 0.294 nan 4.420 nan 0.000 0.275 393 P C -1.159 175.820 177.300 -0.534 0.000 1.227 393 P CA -0.167 62.695 63.100 -0.396 0.000 0.781 393 P CB 1.131 32.652 31.700 -0.298 0.000 0.906 394 T N -1.757 112.666 114.554 -0.219 0.000 2.900 394 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 394 T C -0.445 174.225 174.700 -0.050 0.000 1.142 394 T CA -0.791 61.240 62.100 -0.114 0.000 1.007 394 T CB 0.562 69.439 68.868 0.015 0.000 1.156 394 T HN 0.096 nan 8.240 nan 0.000 0.490 395 T N 2.659 117.200 114.554 -0.022 0.000 2.799 395 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 395 T C 0.364 175.078 174.700 0.023 0.000 0.947 395 T CA -0.073 62.027 62.100 -0.001 0.000 1.141 395 T CB 0.385 69.258 68.868 0.009 0.000 0.891 395 T HN 0.701 nan 8.240 nan 0.000 0.533 396 Q N 2.197 122.011 119.800 0.023 0.000 2.244 396 Q HA 0.285 4.625 4.340 -0.000 0.000 0.276 396 Q C 1.284 177.316 176.000 0.053 0.000 1.122 396 Q CA 0.971 56.798 55.803 0.039 0.000 0.920 396 Q CB -0.452 28.306 28.738 0.033 0.000 1.186 396 Q HN 1.045 nan 8.270 nan 0.000 0.393 397 G N 2.700 111.545 108.800 0.075 0.000 2.234 397 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.235 397 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.235 397 G C 0.785 175.754 174.900 0.115 0.000 0.997 397 G CA 0.277 45.439 45.100 0.104 0.000 0.623 397 G HN 0.865 nan 8.290 nan 0.000 0.514 398 A N 0.764 123.635 122.820 0.084 0.000 1.883 398 A HA 0.358 4.678 4.320 -0.000 0.000 0.217 398 A C 2.854 180.493 177.584 0.091 0.000 1.186 398 A CA 3.151 55.236 52.037 0.080 0.000 0.624 398 A CB -0.958 18.076 19.000 0.058 0.000 0.822 398 A HN 1.830 nan 8.150 nan 0.000 0.444 399 A N -0.984 121.886 122.820 0.082 0.000 1.877 399 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 399 A C 2.169 179.793 177.584 0.067 0.000 1.186 399 A CA 2.051 54.127 52.037 0.065 0.000 0.620 399 A CB -0.455 18.574 19.000 0.050 0.000 0.822 399 A HN 0.427 nan 8.150 nan 0.000 0.443 400 M N -1.041 118.619 119.600 0.101 0.000 2.200 400 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 400 M C 2.207 178.697 176.300 0.318 0.000 1.066 400 M CA 1.692 57.055 55.300 0.105 0.000 1.127 400 M CB -1.328 31.378 32.600 0.178 0.000 1.379 400 M HN 0.587 nan 8.290 nan 0.000 0.420 401 Q N 0.826 120.833 119.800 0.344 0.000 2.061 401 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 401 Q C 2.045 178.205 176.000 0.266 0.000 0.984 401 Q CA 2.638 58.643 55.803 0.336 0.000 0.846 401 Q CB -0.463 28.390 28.738 0.192 0.000 0.902 401 Q HN 0.455 nan 8.270 nan 0.000 0.421 402 A N 0.218 123.139 122.820 0.169 0.000 1.902 402 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 402 A C 2.303 179.963 177.584 0.127 0.000 1.181 402 A CA 2.015 54.125 52.037 0.122 0.000 0.623 402 A CB -1.240 17.800 19.000 0.067 0.000 0.818 402 A HN 0.546 nan 8.150 nan 0.000 0.443 403 A N -1.437 121.444 122.820 0.102 0.000 1.877 403 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 403 A C 2.078 179.799 177.584 0.228 0.000 1.186 403 A CA 1.373 53.457 52.037 0.078 0.000 0.620 403 A CB -0.810 18.184 19.000 -0.010 0.000 0.822 403 A HN 0.747 nan 8.150 nan 0.000 0.443 404 W N 0.722 122.141 121.300 0.198 0.000 2.358 404 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 404 W C 1.681 178.291 176.519 0.152 0.000 1.208 404 W CA 1.611 59.069 57.345 0.189 0.000 1.274 404 W CB -0.753 28.772 29.460 0.110 0.000 1.138 404 W HN 0.421 nan 8.180 nan 0.000 0.515 405 D N -1.922 118.679 120.400 0.336 0.000 2.117 405 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 405 D C 2.012 178.412 176.300 0.167 0.000 0.987 405 D CA 1.418 55.542 54.000 0.207 0.000 0.829 405 D CB -0.716 40.177 40.800 0.154 0.000 0.961 405 D HN 0.281 nan 8.370 nan 0.000 0.460 406 H N -0.675 118.421 119.070 0.045 0.000 2.357 406 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 406 H C 1.789 177.076 175.328 -0.068 0.000 1.082 406 H CA 1.193 57.201 56.048 -0.067 0.000 1.342 406 H CB 0.020 29.665 29.762 -0.195 0.000 1.389 406 H HN 0.168 nan 8.280 nan 0.000 0.511 407 Y N 0.512 120.832 120.300 0.033 0.000 2.293 407 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 407 Y C 3.109 179.001 175.900 -0.014 0.000 1.137 407 Y CA 1.172 59.262 58.100 -0.017 0.000 1.202 407 Y CB -0.269 38.233 38.460 0.069 0.000 0.990 407 Y HN 0.000 nan 8.280 nan 0.000 0.537 408 R N -1.044 119.570 120.500 0.190 0.000 2.073 408 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 408 R C 2.456 178.779 176.300 0.038 0.000 1.120 408 R CA 1.091 57.261 56.100 0.117 0.000 0.967 408 R CB -1.194 29.180 30.300 0.124 0.000 0.862 408 R HN 0.357 nan 8.270 nan 0.000 0.436 409 S N 0.712 116.411 115.700 -0.001 0.000 2.368 409 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 409 S C 1.988 176.541 174.600 -0.079 0.000 1.030 409 S CA 1.564 59.741 58.200 -0.038 0.000 0.999 409 S CB -0.337 62.835 63.200 -0.046 0.000 0.844 409 S HN 0.438 nan 8.310 nan 0.000 0.459 410 E N 1.593 121.697 120.200 -0.159 0.000 2.150 410 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 410 E C 1.250 177.815 176.600 -0.058 0.000 0.985 410 E CA 0.930 57.233 56.400 -0.162 0.000 0.814 410 E CB -0.175 29.348 29.700 -0.295 0.000 0.752 410 E HN 0.499 nan 8.360 nan 0.000 0.466 411 R N 0.000 120.492 120.500 -0.014 0.000 2.786 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 411 R CA 0.000 56.107 56.100 0.011 0.000 0.921 411 R CB 0.000 30.325 30.300 0.041 0.000 0.687 411 R HN 0.000 nan 8.270 nan 0.000 0.535