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 2pgc_1_D DATA FIRST_RESID 2 DATA SEQUENCE SNINYVILTV ASVDFSYRET XARLXSSYSK DLIDNAGAKG TRFGSIGTGD DATA SEQUENCE HAGSLIFIQF YDDLTGYQKA LEIQSKSSVF KEIXDSGKAN IYLRNISTSL DATA SEQUENCE PTKFEQSYEH PKYIVLTRAE AAXSDKDKFL NCINDTASCF KDNGALTLRF DATA SEQUENCE GNLLTGSNVG NYLLGVGYPS XEAIEKTYDE LLAHSSYKEL XTFAKVNXRN DATA SEQUENCE IIKIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.228 58.200 0.046 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 N N 0.872 119.574 118.700 0.003 0.000 2.457 3 N HA 0.236 4.976 4.740 0.000 0.000 0.180 3 N C -0.247 175.233 175.510 -0.049 0.000 1.050 3 N CA 0.542 53.585 53.050 -0.012 0.000 0.906 3 N CB -0.107 38.375 38.487 -0.008 0.000 0.968 3 N HN 0.483 nan 8.380 nan 0.000 0.445 4 I N 1.015 121.534 120.570 -0.085 0.000 2.575 4 I HA 0.068 4.238 4.170 0.000 0.000 0.285 4 I C 0.227 176.169 176.117 -0.292 0.000 1.085 4 I CA -0.137 61.034 61.300 -0.214 0.000 1.403 4 I CB 0.524 38.354 38.000 -0.283 0.000 1.409 4 I HN 0.017 nan 8.210 nan 0.000 0.557 5 N N 3.296 121.769 118.700 -0.378 0.000 2.619 5 N HA 0.557 5.297 4.740 0.000 0.000 0.294 5 N C -1.366 173.779 175.510 -0.608 0.000 1.279 5 N CA -0.725 52.144 53.050 -0.301 0.000 0.867 5 N CB 1.192 39.636 38.487 -0.072 0.000 1.329 5 N HN 0.391 nan 8.380 nan 0.000 0.557 6 Y N -0.900 119.442 120.300 0.071 0.000 2.477 6 Y HA 0.535 5.085 4.550 0.000 0.000 0.347 6 Y C -0.454 175.472 175.900 0.044 0.000 0.981 6 Y CA -0.918 57.204 58.100 0.037 0.000 1.033 6 Y CB 1.688 40.167 38.460 0.032 0.000 1.245 6 Y HN 0.000 nan 8.280 nan 0.000 0.455 7 V N 4.531 124.491 119.914 0.076 0.000 2.495 7 V HA 0.465 4.585 4.120 0.000 0.000 0.298 7 V C -0.631 175.367 176.094 -0.160 0.000 1.031 7 V CA -0.736 61.498 62.300 -0.110 0.000 0.871 7 V CB 1.551 33.288 31.823 -0.145 0.000 0.988 7 V HN 0.502 nan 8.190 nan 0.000 0.432 8 I N 5.681 126.103 120.570 -0.247 0.000 2.377 8 I HA 0.526 4.696 4.170 0.000 0.000 0.293 8 I C -0.569 175.401 176.117 -0.246 0.000 0.987 8 I CA -0.126 61.014 61.300 -0.266 0.000 1.185 8 I CB 1.578 39.360 38.000 -0.364 0.000 1.341 8 I HN 0.385 nan 8.210 nan 0.000 0.455 9 L N 6.011 127.129 121.223 -0.176 0.000 2.349 9 L HA 0.637 4.977 4.340 0.000 0.000 0.278 9 L C -0.240 176.589 176.870 -0.069 0.000 0.996 9 L CA -0.160 54.597 54.840 -0.138 0.000 0.825 9 L CB 1.866 43.842 42.059 -0.139 0.000 1.243 9 L HN 0.487 nan 8.230 nan 0.000 0.412 10 T N 2.349 116.907 114.554 0.006 0.000 2.824 10 T HA 0.751 5.101 4.350 0.000 0.000 0.282 10 T C -0.561 174.135 174.700 -0.006 0.000 0.993 10 T CA -0.532 61.593 62.100 0.041 0.000 0.967 10 T CB 1.960 70.944 68.868 0.194 0.000 0.960 10 T HN 0.185 nan 8.240 nan 0.000 0.441 11 V N 2.023 121.846 119.914 -0.152 0.000 2.656 11 V HA 0.914 5.034 4.120 0.000 0.000 0.307 11 V C -0.341 175.534 176.094 -0.366 0.000 1.051 11 V CA -0.797 61.342 62.300 -0.268 0.000 0.893 11 V CB 1.649 33.184 31.823 -0.480 0.000 0.999 11 V HN 1.124 nan 8.190 nan 0.000 0.426 12 A N 2.809 125.563 122.820 -0.110 0.000 2.515 12 A HA 0.850 5.170 4.320 0.000 0.000 0.298 12 A C -0.248 177.516 177.584 0.300 0.000 1.059 12 A CA -0.438 51.657 52.037 0.097 0.000 0.698 12 A CB 1.966 21.027 19.000 0.102 0.000 1.289 12 A HN 1.098 nan 8.150 nan 0.000 0.404 13 S N 0.622 116.584 115.700 0.437 0.000 2.537 13 S HA 0.694 5.164 4.470 0.000 0.000 0.275 13 S C -0.396 174.317 174.600 0.188 0.000 1.272 13 S CA -0.462 57.911 58.200 0.288 0.000 1.050 13 S CB 0.993 64.302 63.200 0.182 0.000 0.961 13 S HN 1.127 nan 8.310 nan 0.000 0.496 14 V N 2.425 122.439 119.914 0.167 0.000 2.760 14 V HA 0.319 4.439 4.120 0.000 0.000 0.309 14 V C -0.923 175.266 176.094 0.158 0.000 1.077 14 V CA -1.040 61.358 62.300 0.163 0.000 0.910 14 V CB 2.022 33.953 31.823 0.179 0.000 1.008 14 V HN 0.924 nan 8.190 nan 0.000 0.424 15 D N 2.108 122.597 120.400 0.149 0.000 2.525 15 D HA 0.008 4.648 4.640 0.000 0.000 0.235 15 D C 0.690 177.109 176.300 0.198 0.000 1.137 15 D CA 0.242 54.333 54.000 0.153 0.000 0.868 15 D CB 0.421 41.285 40.800 0.108 0.000 1.180 15 D HN 0.500 nan 8.370 nan 0.000 0.465 16 F N 2.078 122.075 119.950 0.079 0.000 2.161 16 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 16 F C 2.306 178.159 175.800 0.089 0.000 1.089 16 F CA 1.932 59.977 58.000 0.075 0.000 1.282 16 F CB -0.092 38.939 39.000 0.052 0.000 1.010 16 F HN 0.371 nan 8.300 nan 0.000 0.485 17 S N -1.176 114.647 115.700 0.204 0.000 2.399 17 S HA -0.281 4.189 4.470 0.000 0.000 0.231 17 S C 1.825 176.486 174.600 0.102 0.000 1.022 17 S CA 1.122 59.401 58.200 0.132 0.000 0.983 17 S CB -1.262 62.030 63.200 0.154 0.000 0.803 17 S HN 0.532 nan 8.310 nan 0.000 0.480 18 Y N 2.460 122.739 120.300 -0.036 0.000 2.546 18 Y HA 0.296 4.846 4.550 0.000 0.000 0.287 18 Y C 2.238 178.103 175.900 -0.059 0.000 1.158 18 Y CA -0.670 57.407 58.100 -0.039 0.000 1.307 18 Y CB -0.346 38.102 38.460 -0.019 0.000 1.036 18 Y HN 0.135 nan 8.280 nan 0.000 0.532 19 R N 0.200 120.640 120.500 -0.100 0.000 2.096 19 R HA -0.223 4.117 4.340 0.000 0.000 0.240 19 R C 1.998 178.209 176.300 -0.148 0.000 1.139 19 R CA 2.125 58.132 56.100 -0.156 0.000 0.952 19 R CB -0.140 29.973 30.300 -0.312 0.000 0.854 19 R HN 0.482 nan 8.270 nan 0.000 0.436 20 E N -0.447 119.652 120.200 -0.167 0.000 2.028 20 E HA -0.076 4.274 4.350 0.000 0.000 0.191 20 E C 0.745 177.248 176.600 -0.161 0.000 0.988 20 E CA 0.957 57.283 56.400 -0.123 0.000 0.799 20 E CB -0.074 29.569 29.700 -0.095 0.000 0.755 20 E HN 0.250 nan 8.360 nan 0.000 0.447 24 R N 0.689 121.103 120.500 -0.144 0.000 2.066 24 R HA 0.447 4.787 4.340 0.000 0.000 0.232 24 R C 1.390 177.606 176.300 -0.140 0.000 1.131 24 R CA 1.447 57.477 56.100 -0.115 0.000 0.955 24 R CB -1.472 28.770 30.300 -0.096 0.000 0.851 24 R HN 0.581 nan 8.270 nan 0.000 0.432 28 S N 0.690 116.391 115.700 0.001 0.000 2.345 28 S HA -0.036 4.434 4.470 0.000 0.000 0.220 28 S C 1.578 176.221 174.600 0.072 0.000 1.031 28 S CA 1.502 59.718 58.200 0.026 0.000 0.996 28 S CB -0.723 62.488 63.200 0.019 0.000 0.882 28 S HN 0.583 nan 8.310 nan 0.000 0.445 29 Y N 2.142 122.411 120.300 -0.052 0.000 2.207 29 Y HA -0.096 4.454 4.550 -0.000 0.000 0.287 29 Y C 2.603 178.529 175.900 0.043 0.000 1.156 29 Y CA 1.736 59.823 58.100 -0.022 0.000 1.182 29 Y CB -0.761 37.648 38.460 -0.085 0.000 0.979 29 Y HN 0.270 nan 8.280 nan 0.000 0.521 30 S N -0.148 115.602 115.700 0.083 0.000 2.356 30 S HA -0.238 4.232 4.470 0.000 0.000 0.223 30 S C 2.355 176.962 174.600 0.011 0.000 1.032 30 S CA 1.940 60.200 58.200 0.100 0.000 1.005 30 S CB -0.592 62.721 63.200 0.188 0.000 0.867 30 S HN 0.618 nan 8.310 nan 0.000 0.449 31 K N 1.509 121.914 120.400 0.009 0.000 2.044 31 K HA -0.207 4.113 4.320 0.000 0.000 0.210 31 K C 1.707 178.289 176.600 -0.030 0.000 1.049 31 K CA 2.011 58.296 56.287 -0.003 0.000 0.927 31 K CB -1.484 31.017 32.500 0.001 0.000 0.713 31 K HN 0.403 nan 8.250 nan 0.000 0.443 32 D N 0.504 120.868 120.400 -0.060 0.000 2.116 32 D HA -0.126 4.514 4.640 0.000 0.000 0.193 32 D C 1.896 178.130 176.300 -0.110 0.000 0.998 32 D CA 1.505 55.451 54.000 -0.089 0.000 0.836 32 D CB -0.141 40.586 40.800 -0.121 0.000 0.951 32 D HN 0.457 nan 8.370 nan 0.000 0.449 33 L N -0.068 121.051 121.223 -0.173 0.000 2.093 33 L HA -0.083 4.257 4.340 0.000 0.000 0.208 33 L C 2.690 179.564 176.870 0.007 0.000 1.085 33 L CA 0.471 55.258 54.840 -0.088 0.000 0.755 33 L CB -0.237 41.768 42.059 -0.090 0.000 0.904 33 L HN 0.070 nan 8.230 nan 0.000 0.435 34 I N -0.139 120.428 120.570 -0.004 0.000 2.226 34 I HA -0.283 3.887 4.170 0.000 0.000 0.245 34 I C 1.992 178.120 176.117 0.019 0.000 1.100 34 I CA 1.303 62.611 61.300 0.015 0.000 1.374 34 I CB -0.281 37.728 38.000 0.015 0.000 1.057 34 I HN 0.272 nan 8.210 nan 0.000 0.413 35 D N 0.249 120.652 120.400 0.005 0.000 2.183 35 D HA -0.062 4.578 4.640 0.000 0.000 0.205 35 D C 1.625 177.930 176.300 0.007 0.000 0.962 35 D CA 0.979 54.982 54.000 0.005 0.000 0.849 35 D CB -0.185 40.614 40.800 -0.003 0.000 0.978 35 D HN 0.339 nan 8.370 nan 0.000 0.488 36 N N -0.084 118.617 118.700 0.002 0.000 2.407 36 N HA 0.109 4.849 4.740 0.000 0.000 0.182 36 N C 1.301 176.818 175.510 0.011 0.000 1.079 36 N CA 0.362 53.412 53.050 -0.001 0.000 0.882 36 N CB 0.438 38.915 38.487 -0.017 0.000 1.106 36 N HN 0.018 nan 8.380 nan 0.000 0.461 37 A N 0.057 122.899 122.820 0.037 0.000 2.267 37 A HA 0.490 4.810 4.320 0.000 0.000 0.213 37 A C 1.397 179.074 177.584 0.156 0.000 1.192 37 A CA 0.707 52.792 52.037 0.080 0.000 0.851 37 A CB -0.217 18.861 19.000 0.129 0.000 0.881 37 A HN 0.243 nan 8.150 nan 0.000 0.494 38 G N -1.168 107.710 108.800 0.131 0.000 2.143 38 G HA2 0.061 4.021 3.960 0.000 0.000 0.248 38 G HA3 0.061 4.021 3.960 0.000 0.000 0.248 38 G C 0.454 175.470 174.900 0.192 0.000 0.991 38 G CA 0.342 45.527 45.100 0.142 0.000 0.689 38 G HN 1.624 nan 8.290 nan 0.000 0.522 39 A N 0.009 122.937 122.820 0.181 0.000 2.548 39 A HA 0.509 4.829 4.320 0.000 0.000 0.247 39 A C 1.127 178.683 177.584 -0.047 0.000 1.067 39 A CA 0.491 52.490 52.037 -0.063 0.000 0.757 39 A CB 0.310 19.222 19.000 -0.147 0.000 0.996 39 A HN 0.212 nan 8.150 nan 0.000 0.504 40 K N 1.930 122.292 120.400 -0.064 0.000 3.041 40 K HA 0.329 4.649 4.320 0.000 0.000 0.243 40 K C 0.556 177.174 176.600 0.030 0.000 1.167 40 K CA 0.848 57.141 56.287 0.011 0.000 1.235 40 K CB -0.683 31.834 32.500 0.029 0.000 1.205 40 K HN 1.402 nan 8.250 nan 0.000 0.448 41 G N 0.494 109.320 108.800 0.042 0.000 2.525 41 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 41 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 41 G C -0.546 174.455 174.900 0.167 0.000 1.285 41 G CA -0.623 44.553 45.100 0.126 0.000 0.849 41 G HN 0.177 nan 8.290 nan 0.000 0.653 42 T N -1.126 113.515 114.554 0.144 0.000 2.883 42 T HA 0.909 5.259 4.350 0.000 0.000 0.296 42 T C -0.647 174.129 174.700 0.127 0.000 1.117 42 T CA -1.076 61.021 62.100 -0.005 0.000 1.006 42 T CB 2.480 71.319 68.868 -0.048 0.000 1.191 42 T HN 0.912 nan 8.240 nan 0.000 0.508 43 R N 0.489 120.978 120.500 -0.018 0.000 2.673 43 R HA 0.687 5.027 4.340 0.000 0.000 0.281 43 R C -1.961 174.488 176.300 0.248 0.000 0.991 43 R CA -0.722 55.459 56.100 0.135 0.000 0.896 43 R CB 2.123 32.454 30.300 0.053 0.000 1.201 43 R HN 0.766 nan 8.270 nan 0.000 0.457 44 F N 0.153 120.221 119.950 0.196 0.000 2.557 44 F HA 0.709 5.236 4.527 -0.000 0.000 0.316 44 F C -0.647 175.241 175.800 0.146 0.000 1.141 44 F CA -0.332 57.819 58.000 0.253 0.000 0.922 44 F CB 2.228 41.417 39.000 0.314 0.000 1.194 44 F HN 0.681 nan 8.300 nan 0.000 0.443 45 G N 1.902 110.365 108.800 -0.562 0.000 2.600 45 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 45 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 45 G C -1.824 172.813 174.900 -0.439 0.000 1.408 45 G CA -0.543 44.305 45.100 -0.420 0.000 0.782 45 G HN 0.926 nan 8.290 nan 0.000 0.482 46 S N -0.755 114.810 115.700 -0.226 0.000 2.525 46 S HA 0.671 5.141 4.470 0.000 0.000 0.290 46 S C -0.074 174.511 174.600 -0.025 0.000 1.152 46 S CA -0.665 57.464 58.200 -0.119 0.000 1.072 46 S CB 1.322 64.490 63.200 -0.054 0.000 1.027 46 S HN 0.578 nan 8.310 nan 0.000 0.500 47 I N 3.348 123.924 120.570 0.011 0.000 2.505 47 I HA 0.219 4.389 4.170 0.000 0.000 0.287 47 I C 1.541 177.702 176.117 0.073 0.000 1.104 47 I CA -0.107 61.224 61.300 0.052 0.000 1.387 47 I CB 0.619 38.668 38.000 0.082 0.000 1.404 47 I HN 1.035 nan 8.210 nan 0.000 0.528 48 G N 4.548 113.392 108.800 0.074 0.000 2.603 48 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 48 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 48 G C 0.572 175.505 174.900 0.055 0.000 1.140 48 G CA 0.551 45.694 45.100 0.072 0.000 0.800 48 G HN 0.601 nan 8.290 nan 0.000 0.533 49 T N -3.589 110.998 114.554 0.055 0.000 2.864 49 T HA 0.676 5.026 4.350 0.000 0.000 0.289 49 T C 0.485 175.224 174.700 0.065 0.000 1.082 49 T CA 0.157 62.282 62.100 0.041 0.000 1.009 49 T CB 1.980 70.857 68.868 0.015 0.000 1.234 49 T HN 1.532 nan 8.240 nan 0.000 0.526 50 G N 0.412 109.241 108.800 0.048 0.000 2.698 50 G HA2 -0.263 3.697 3.960 0.000 0.000 0.233 50 G HA3 -0.263 3.697 3.960 0.000 0.000 0.233 50 G C 0.267 175.193 174.900 0.044 0.000 1.352 50 G CA 0.347 45.484 45.100 0.061 0.000 0.879 50 G HN 1.189 nan 8.290 nan 0.000 0.567 51 D N -0.667 119.743 120.400 0.017 0.000 2.269 51 D HA 0.016 4.656 4.640 0.000 0.000 0.208 51 D C 1.416 177.590 176.300 -0.210 0.000 0.963 51 D CA 1.557 55.487 54.000 -0.117 0.000 0.864 51 D CB -0.236 40.446 40.800 -0.196 0.000 0.936 51 D HN 0.659 nan 8.370 nan 0.000 0.505 52 H N 0.015 119.131 119.070 0.076 0.000 2.519 52 H HA 0.536 5.092 4.556 -0.000 0.000 0.289 52 H C 1.079 176.463 175.328 0.094 0.000 1.040 52 H CA 0.019 56.136 56.048 0.115 0.000 1.165 52 H CB -0.285 29.575 29.762 0.164 0.000 1.462 52 H HN 0.292 nan 8.280 nan 0.000 0.555 53 A N 0.769 123.670 122.820 0.134 0.000 2.580 53 A HA 0.274 4.594 4.320 0.000 0.000 0.244 53 A C 1.599 179.248 177.584 0.108 0.000 1.045 53 A CA 1.094 53.192 52.037 0.102 0.000 0.761 53 A CB -0.399 18.637 19.000 0.060 0.000 0.962 53 A HN 0.657 nan 8.150 nan 0.000 0.512 54 G N 1.968 110.837 108.800 0.114 0.000 2.241 54 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 54 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 54 G C 0.611 175.595 174.900 0.140 0.000 0.998 54 G CA 0.397 45.574 45.100 0.128 0.000 0.621 54 G HN 1.242 nan 8.290 nan 0.000 0.519 55 S N 0.704 116.505 115.700 0.168 0.000 2.603 55 S HA 0.666 5.136 4.470 0.000 0.000 0.268 55 S C 0.628 175.284 174.600 0.095 0.000 1.317 55 S CA -0.281 58.034 58.200 0.192 0.000 1.012 55 S CB 1.004 64.400 63.200 0.328 0.000 0.926 55 S HN 0.457 nan 8.310 nan 0.000 0.539 56 L N 2.005 123.268 121.223 0.067 0.000 2.360 56 L HA 0.651 4.991 4.340 0.000 0.000 0.271 56 L C -0.203 176.655 176.870 -0.021 0.000 1.057 56 L CA -0.547 54.261 54.840 -0.052 0.000 0.803 56 L CB 0.903 42.933 42.059 -0.049 0.000 1.207 56 L HN 0.543 nan 8.230 nan 0.000 0.445 57 I N 0.832 121.353 120.570 -0.081 0.000 2.647 57 I HA 0.477 4.647 4.170 0.000 0.000 0.295 57 I C -1.773 174.453 176.117 0.182 0.000 1.078 57 I CA -0.534 60.779 61.300 0.022 0.000 1.048 57 I CB 2.684 40.664 38.000 -0.033 0.000 1.239 57 I HN 0.415 nan 8.210 nan 0.000 0.421 58 F N 8.041 128.049 119.950 0.096 0.000 2.529 58 F HA 0.673 5.200 4.527 -0.000 0.000 0.320 58 F C -1.364 174.459 175.800 0.038 0.000 1.118 58 F CA -0.835 57.282 58.000 0.194 0.000 0.915 58 F CB 1.351 40.510 39.000 0.265 0.000 1.161 58 F HN 0.140 nan 8.300 nan 0.000 0.445 59 I N 5.654 125.880 120.570 -0.574 0.000 2.498 59 I HA 0.373 4.543 4.170 0.000 0.000 0.290 59 I C -1.161 174.377 176.117 -0.965 0.000 1.032 59 I CA -0.690 60.222 61.300 -0.647 0.000 1.073 59 I CB 2.156 39.860 38.000 -0.495 0.000 1.251 59 I HN 0.530 nan 8.210 nan 0.000 0.426 60 Q N 5.503 124.779 119.800 -0.874 0.000 2.353 60 Q HA 0.604 4.944 4.340 0.000 0.000 0.268 60 Q C -1.613 173.855 176.000 -0.887 0.000 1.045 60 Q CA -0.657 54.684 55.803 -0.771 0.000 0.811 60 Q CB 2.907 31.440 28.738 -0.342 0.000 1.305 60 Q HN 0.389 nan 8.270 nan 0.000 0.447 61 F N 1.570 121.218 119.950 -0.504 0.000 2.482 61 F HA 0.529 5.056 4.527 0.000 0.000 0.331 61 F C -0.777 174.720 175.800 -0.505 0.000 1.115 61 F CA -0.717 57.072 58.000 -0.351 0.000 0.955 61 F CB 1.011 39.883 39.000 -0.213 0.000 1.136 61 F HN 0.410 nan 8.300 nan 0.000 0.452 62 Y N 1.090 121.510 120.300 0.199 0.000 2.524 62 Y HA 0.283 4.833 4.550 0.000 0.000 0.347 62 Y C 0.602 176.621 175.900 0.198 0.000 1.005 62 Y CA -1.104 57.100 58.100 0.173 0.000 1.025 62 Y CB 1.499 40.051 38.460 0.154 0.000 1.275 62 Y HN 0.499 nan 8.280 nan 0.000 0.460 63 D N 0.434 121.027 120.400 0.322 0.000 2.234 63 D HA -0.024 4.616 4.640 0.000 0.000 0.205 63 D C -0.409 176.083 176.300 0.321 0.000 0.962 63 D CA 1.527 55.669 54.000 0.237 0.000 0.855 63 D CB 0.422 41.314 40.800 0.154 0.000 0.951 63 D HN 0.545 nan 8.370 nan 0.000 0.500 64 D N -0.908 119.680 120.400 0.314 0.000 2.581 64 D HA 0.218 4.858 4.640 0.000 0.000 0.232 64 D C 1.213 177.530 176.300 0.028 0.000 1.143 64 D CA -0.606 53.520 54.000 0.210 0.000 0.881 64 D CB 2.135 42.998 40.800 0.105 0.000 1.500 64 D HN -0.187 nan 8.370 nan 0.000 0.458 65 L N 0.360 121.448 121.223 -0.225 0.000 2.291 65 L HA -0.101 4.239 4.340 0.000 0.000 0.214 65 L C 2.170 178.941 176.870 -0.165 0.000 1.120 65 L CA 0.921 55.595 54.840 -0.278 0.000 0.799 65 L CB -0.306 41.517 42.059 -0.395 0.000 0.925 65 L HN 0.411 nan 8.230 nan 0.000 0.446 66 T N 0.059 114.544 114.554 -0.116 0.000 2.665 66 T HA -0.205 4.145 4.350 0.000 0.000 0.268 66 T C 1.896 176.516 174.700 -0.133 0.000 1.035 66 T CA 1.625 63.666 62.100 -0.099 0.000 1.151 66 T CB -0.566 68.274 68.868 -0.046 0.000 0.862 66 T HN 0.594 nan 8.240 nan 0.000 0.438 67 G N 0.015 108.744 108.800 -0.117 0.000 2.476 67 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 67 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 67 G C 1.393 175.942 174.900 -0.586 0.000 1.164 67 G CA 1.095 46.080 45.100 -0.193 0.000 0.768 67 G HN 0.544 nan 8.290 nan 0.000 0.560 68 Y N 1.047 120.813 120.300 -0.890 0.000 2.293 68 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 68 Y C 2.866 178.523 175.900 -0.404 0.000 1.137 68 Y CA 1.830 59.413 58.100 -0.863 0.000 1.202 68 Y CB -0.425 37.691 38.460 -0.573 0.000 0.990 68 Y HN 0.374 nan 8.280 nan 0.000 0.537 69 Q N 0.194 119.748 119.800 -0.409 0.000 2.084 69 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 69 Q C 2.111 177.930 176.000 -0.302 0.000 0.978 69 Q CA 1.851 57.436 55.803 -0.362 0.000 0.844 69 Q CB -0.029 28.579 28.738 -0.218 0.000 0.898 69 Q HN 0.428 nan 8.270 nan 0.000 0.426 70 K N -0.201 120.057 120.400 -0.237 0.000 2.057 70 K HA -0.122 4.198 4.320 0.000 0.000 0.207 70 K C 2.085 178.583 176.600 -0.170 0.000 1.049 70 K CA 1.035 57.225 56.287 -0.161 0.000 0.931 70 K CB -0.178 32.263 32.500 -0.097 0.000 0.714 70 K HN 0.233 nan 8.250 nan 0.000 0.440 71 A N 1.625 124.318 122.820 -0.211 0.000 1.908 71 A HA -0.159 4.161 4.320 0.000 0.000 0.218 71 A C 2.133 179.591 177.584 -0.209 0.000 1.181 71 A CA 1.299 53.253 52.037 -0.138 0.000 0.627 71 A CB -0.683 18.310 19.000 -0.012 0.000 0.818 71 A HN 0.174 nan 8.150 nan 0.000 0.445 72 L N -0.875 120.116 121.223 -0.387 0.000 2.083 72 L HA -0.207 4.133 4.340 0.000 0.000 0.209 72 L C 3.186 179.913 176.870 -0.239 0.000 1.083 72 L CA 1.695 56.321 54.840 -0.358 0.000 0.752 72 L CB -0.716 41.076 42.059 -0.445 0.000 0.899 72 L HN 0.646 nan 8.230 nan 0.000 0.433 73 E N 0.219 120.300 120.200 -0.198 0.000 2.150 73 E HA -0.188 4.162 4.350 0.000 0.000 0.193 73 E C 1.919 178.451 176.600 -0.114 0.000 0.985 73 E CA 1.287 57.604 56.400 -0.138 0.000 0.814 73 E CB -0.525 29.106 29.700 -0.114 0.000 0.752 73 E HN 0.325 nan 8.360 nan 0.000 0.466 74 I N 1.260 121.763 120.570 -0.111 0.000 2.361 74 I HA -0.243 3.927 4.170 0.000 0.000 0.251 74 I C 2.597 178.674 176.117 -0.066 0.000 1.133 74 I CA 1.371 62.626 61.300 -0.075 0.000 1.413 74 I CB -1.091 36.860 38.000 -0.081 0.000 1.073 74 I HN 0.438 nan 8.210 nan 0.000 0.424 75 Q N 0.574 120.281 119.800 -0.155 0.000 1.993 75 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 75 Q C 2.377 178.196 176.000 -0.302 0.000 0.984 75 Q CA 2.442 58.010 55.803 -0.391 0.000 0.837 75 Q CB -0.262 28.036 28.738 -0.734 0.000 0.902 75 Q HN 0.604 nan 8.270 nan 0.000 0.423 76 S N 0.476 116.051 115.700 -0.207 0.000 2.402 76 S HA -0.165 4.306 4.470 0.000 0.000 0.233 76 S C 1.878 176.455 174.600 -0.038 0.000 1.030 76 S CA 1.427 59.566 58.200 -0.101 0.000 1.003 76 S CB -0.213 62.937 63.200 -0.084 0.000 0.813 76 S HN 0.079 nan 8.310 nan 0.000 0.477 77 K N 0.790 121.169 120.400 -0.034 0.000 2.379 77 K HA 0.338 4.658 4.320 0.000 0.000 0.194 77 K C 1.029 177.649 176.600 0.034 0.000 1.031 77 K CA 0.508 56.794 56.287 -0.001 0.000 1.037 77 K CB 0.171 32.665 32.500 -0.010 0.000 0.824 77 K HN 0.531 nan 8.250 nan 0.000 0.516 78 S N 1.472 117.208 115.700 0.061 0.000 2.505 78 S HA 0.077 4.547 4.470 0.000 0.000 0.276 78 S C 1.356 176.040 174.600 0.141 0.000 1.274 78 S CA -0.146 58.131 58.200 0.129 0.000 1.053 78 S CB 0.789 64.136 63.200 0.245 0.000 0.919 78 S HN 0.485 nan 8.310 nan 0.000 0.490 79 S N 4.826 120.587 115.700 0.102 0.000 2.371 79 S HA -0.088 4.382 4.470 0.000 0.000 0.224 79 S C 1.839 176.483 174.600 0.074 0.000 1.029 79 S CA 1.068 59.314 58.200 0.077 0.000 0.978 79 S CB -0.740 62.489 63.200 0.050 0.000 0.833 79 S HN 0.579 nan 8.310 nan 0.000 0.466 80 V N 1.430 121.395 119.914 0.086 0.000 2.282 80 V HA -0.182 3.938 4.120 0.000 0.000 0.249 80 V C 2.104 178.200 176.094 0.002 0.000 1.057 80 V CA 2.261 64.590 62.300 0.048 0.000 1.032 80 V CB -0.953 30.919 31.823 0.082 0.000 0.645 80 V HN 0.520 nan 8.190 nan 0.000 0.447 81 F N 0.973 120.852 119.950 -0.119 0.000 2.146 81 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 81 F C 2.510 178.238 175.800 -0.120 0.000 1.096 81 F CA 2.284 60.149 58.000 -0.225 0.000 1.275 81 F CB -0.195 38.666 39.000 -0.232 0.000 1.008 81 F HN 0.011 nan 8.300 nan 0.000 0.480 82 K N 0.485 120.967 120.400 0.137 0.000 2.063 82 K HA -0.269 4.051 4.320 0.000 0.000 0.208 82 K C 2.190 178.763 176.600 -0.045 0.000 1.048 82 K CA 1.895 58.216 56.287 0.057 0.000 0.928 82 K CB -0.395 32.153 32.500 0.081 0.000 0.713 82 K HN 0.449 nan 8.250 nan 0.000 0.442 83 E N 0.575 120.753 120.200 -0.037 0.000 2.051 83 E HA -0.141 4.209 4.350 0.000 0.000 0.192 83 E C 0.717 177.285 176.600 -0.054 0.000 0.991 83 E CA 0.714 57.096 56.400 -0.031 0.000 0.799 83 E CB -0.065 29.635 29.700 -0.000 0.000 0.748 83 E HN 0.292 nan 8.360 nan 0.000 0.449 87 S N 0.488 116.107 115.700 -0.136 0.000 2.402 87 S HA 0.187 4.657 4.470 0.000 0.000 0.229 87 S C 2.247 176.719 174.600 -0.214 0.000 1.021 87 S CA 1.904 59.970 58.200 -0.223 0.000 0.974 87 S CB -0.255 62.694 63.200 -0.419 0.000 0.800 87 S HN 1.398 nan 8.310 nan 0.000 0.484 88 G N 1.200 109.905 108.800 -0.158 0.000 2.155 88 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 88 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 88 G C 0.602 175.424 174.900 -0.129 0.000 0.983 88 G CA 0.704 45.733 45.100 -0.117 0.000 0.676 88 G HN 0.617 nan 8.290 nan 0.000 0.528 89 K N -0.279 119.999 120.400 -0.203 0.000 2.358 89 K HA 0.585 4.905 4.320 0.000 0.000 0.200 89 K C 0.795 177.386 176.600 -0.014 0.000 1.030 89 K CA 0.667 56.845 56.287 -0.182 0.000 1.097 89 K CB 1.020 33.225 32.500 -0.492 0.000 0.862 89 K HN 0.623 nan 8.250 nan 0.000 0.534 90 A N 1.745 124.565 122.820 -0.001 0.000 2.359 90 A HA 0.360 4.680 4.320 0.000 0.000 0.303 90 A C -1.375 176.229 177.584 0.033 0.000 1.066 90 A CA -0.731 51.341 52.037 0.059 0.000 0.730 90 A CB 0.633 19.672 19.000 0.065 0.000 1.211 90 A HN 0.192 nan 8.150 nan 0.000 0.439 91 N N 3.658 122.410 118.700 0.086 0.000 2.483 91 N HA 0.370 5.110 4.740 0.000 0.000 0.267 91 N C -1.143 174.474 175.510 0.177 0.000 0.998 91 N CA -0.417 52.696 53.050 0.106 0.000 0.918 91 N CB 0.767 39.319 38.487 0.109 0.000 1.215 91 N HN 0.615 nan 8.380 nan 0.000 0.500 92 I N 4.781 125.419 120.570 0.113 0.000 2.452 92 I HA -0.028 4.142 4.170 0.000 0.000 0.287 92 I C 0.401 176.609 176.117 0.152 0.000 1.079 92 I CA -0.120 61.232 61.300 0.088 0.000 1.387 92 I CB 0.241 38.277 38.000 0.061 0.000 1.404 92 I HN 0.661 nan 8.210 nan 0.000 0.522 93 Y N 5.516 125.852 120.300 0.061 0.000 2.527 93 Y HA 0.677 5.227 4.550 -0.000 0.000 0.247 93 Y C -0.625 175.308 175.900 0.054 0.000 1.138 93 Y CA -0.778 57.358 58.100 0.059 0.000 1.228 93 Y CB 0.381 38.883 38.460 0.069 0.000 1.252 93 Y HN 0.389 nan 8.280 nan 0.000 0.531 94 L N 1.632 122.710 121.223 -0.241 0.000 2.549 94 L HA 0.608 4.948 4.340 0.000 0.000 0.259 94 L C -1.382 175.412 176.870 -0.127 0.000 0.934 94 L CA -1.169 53.570 54.840 -0.168 0.000 0.865 94 L CB 2.274 44.167 42.059 -0.276 0.000 1.352 94 L HN 0.260 nan 8.230 nan 0.000 0.410 95 R N 3.654 124.123 120.500 -0.051 0.000 2.522 95 R HA 0.640 4.980 4.340 0.000 0.000 0.283 95 R C -1.697 174.579 176.300 -0.040 0.000 1.074 95 R CA -0.500 55.580 56.100 -0.033 0.000 0.925 95 R CB 1.488 31.804 30.300 0.027 0.000 1.205 95 R HN 0.776 nan 8.270 nan 0.000 0.436 96 N N 3.500 122.158 118.700 -0.069 0.000 2.455 96 N HA 0.535 5.275 4.740 0.000 0.000 0.278 96 N C -1.063 174.380 175.510 -0.111 0.000 1.291 96 N CA -0.535 52.469 53.050 -0.076 0.000 0.780 96 N CB 1.982 40.428 38.487 -0.068 0.000 1.520 96 N HN 0.455 nan 8.380 nan 0.000 0.486 97 I N 0.240 120.749 120.570 -0.102 0.000 2.474 97 I HA 0.369 4.539 4.170 0.000 0.000 0.294 97 I C 0.095 176.170 176.117 -0.069 0.000 1.005 97 I CA -0.531 60.704 61.300 -0.107 0.000 1.113 97 I CB 1.937 39.877 38.000 -0.099 0.000 1.289 97 I HN 0.259 nan 8.210 nan 0.000 0.436 98 S N 3.146 118.811 115.700 -0.059 0.000 2.542 98 S HA 0.593 5.063 4.470 0.000 0.000 0.293 98 S C -0.220 174.345 174.600 -0.058 0.000 1.089 98 S CA -0.571 57.581 58.200 -0.080 0.000 0.961 98 S CB 1.514 64.644 63.200 -0.116 0.000 1.062 98 S HN 0.719 nan 8.310 nan 0.000 0.483 99 T N 1.017 115.489 114.554 -0.137 0.000 2.828 99 T HA 0.525 4.875 4.350 0.000 0.000 0.290 99 T C 0.088 174.633 174.700 -0.257 0.000 1.019 99 T CA -0.575 61.375 62.100 -0.250 0.000 1.031 99 T CB 1.154 69.858 68.868 -0.274 0.000 1.001 99 T HN 0.496 nan 8.240 nan 0.000 0.531 100 S N 1.251 116.780 115.700 -0.285 0.000 2.707 100 S HA 0.541 5.011 4.470 0.000 0.000 0.312 100 S C -0.648 173.843 174.600 -0.181 0.000 1.116 100 S CA -0.950 57.135 58.200 -0.191 0.000 1.078 100 S CB -0.192 62.951 63.200 -0.096 0.000 0.997 100 S HN 0.645 nan 8.310 nan 0.000 0.477 101 L N 4.731 125.873 121.223 -0.134 0.000 2.343 101 L HA 0.526 4.866 4.340 0.000 0.000 0.275 101 L C -2.077 174.801 176.870 0.013 0.000 1.056 101 L CA -2.536 52.269 54.840 -0.058 0.000 0.804 101 L CB 0.750 42.805 42.059 -0.008 0.000 1.203 101 L HN 0.435 nan 8.230 nan 0.000 0.440 102 P HA 0.004 nan 4.420 nan 0.000 0.260 102 P C -0.607 176.731 177.300 0.063 0.000 1.172 102 P CA 0.204 63.320 63.100 0.026 0.000 0.760 102 P CB 0.270 31.982 31.700 0.020 0.000 0.773 103 T N -0.203 114.383 114.554 0.053 0.000 2.907 103 T HA 0.448 4.798 4.350 0.000 0.000 0.292 103 T C -0.231 174.512 174.700 0.071 0.000 1.043 103 T CA -1.186 60.951 62.100 0.061 0.000 1.003 103 T CB 1.487 70.379 68.868 0.039 0.000 1.084 103 T HN 0.051 nan 8.240 nan 0.000 0.483 104 K N 1.732 122.176 120.400 0.073 0.000 2.187 104 K HA 0.425 4.745 4.320 0.000 0.000 0.242 104 K C -1.255 175.417 176.600 0.119 0.000 1.179 104 K CA -0.341 55.987 56.287 0.068 0.000 1.097 104 K CB -0.313 32.214 32.500 0.045 0.000 1.634 104 K HN 0.531 nan 8.250 nan 0.000 0.335 105 F N 0.479 120.398 119.950 -0.052 0.000 2.574 105 F HA 0.180 4.707 4.527 0.000 0.000 0.313 105 F C -0.670 175.084 175.800 -0.076 0.000 1.130 105 F CA -0.994 56.966 58.000 -0.065 0.000 0.936 105 F CB 1.655 40.592 39.000 -0.104 0.000 1.219 105 F HN 0.136 nan 8.300 nan 0.000 0.445 106 E N 5.197 124.999 120.200 -0.662 0.000 2.003 106 E HA 0.123 4.473 4.350 0.000 0.000 0.279 106 E C -0.704 175.714 176.600 -0.303 0.000 1.132 106 E CA -0.541 55.621 56.400 -0.397 0.000 0.888 106 E CB 0.458 29.940 29.700 -0.364 0.000 1.056 106 E HN 0.447 nan 8.360 nan 0.000 0.399 107 Q N 1.767 121.540 119.800 -0.046 0.000 2.352 107 Q HA 0.106 4.446 4.340 0.000 0.000 0.260 107 Q C -0.298 175.619 176.000 -0.139 0.000 0.976 107 Q CA 0.057 55.852 55.803 -0.012 0.000 0.881 107 Q CB 1.711 30.354 28.738 -0.157 0.000 1.235 107 Q HN 0.412 nan 8.270 nan 0.000 0.419 108 S N 1.088 116.724 115.700 -0.106 0.000 2.608 108 S HA 0.374 4.844 4.470 0.000 0.000 0.291 108 S C -0.112 174.376 174.600 -0.187 0.000 1.146 108 S CA -0.461 57.682 58.200 -0.094 0.000 1.043 108 S CB 0.501 63.698 63.200 -0.004 0.000 1.037 108 S HN 0.527 nan 8.310 nan 0.000 0.520 109 Y N 1.067 121.366 120.300 -0.001 0.000 2.466 109 Y HA 0.304 4.854 4.550 -0.000 0.000 0.272 109 Y C 1.225 177.140 175.900 0.025 0.000 1.169 109 Y CA -0.068 58.031 58.100 -0.001 0.000 1.285 109 Y CB 0.093 38.552 38.460 -0.001 0.000 1.078 109 Y HN 0.682 nan 8.280 nan 0.000 0.523 110 E N 1.141 121.423 120.200 0.137 0.000 2.558 110 E HA -0.156 4.194 4.350 0.000 0.000 0.255 110 E C -0.598 176.072 176.600 0.116 0.000 0.968 110 E CA -0.095 56.377 56.400 0.120 0.000 0.939 110 E CB 0.227 29.977 29.700 0.084 0.000 0.921 110 E HN 0.280 nan 8.360 nan 0.000 0.477 111 H N 5.930 125.034 119.070 0.056 0.000 2.929 111 H HA 0.112 4.668 4.556 -0.000 0.000 0.317 111 H C -1.978 173.372 175.328 0.036 0.000 1.031 111 H CA -1.186 54.889 56.048 0.045 0.000 1.466 111 H CB 0.616 30.406 29.762 0.047 0.000 1.482 111 H HN 0.346 nan 8.280 nan 0.000 0.561 112 P HA 0.093 nan 4.420 nan 0.000 0.277 112 P C -0.241 177.002 177.300 -0.095 0.000 1.240 112 P CA -0.406 62.631 63.100 -0.104 0.000 0.798 112 P CB 1.580 33.211 31.700 -0.114 0.000 0.979 113 K N 0.717 121.090 120.400 -0.046 0.000 2.284 113 K HA 0.074 4.394 4.320 0.000 0.000 0.198 113 K C -0.040 176.233 176.600 -0.545 0.000 1.048 113 K CA 0.935 57.080 56.287 -0.238 0.000 0.987 113 K CB 0.064 32.442 32.500 -0.203 0.000 0.800 113 K HN 0.476 nan 8.250 nan 0.000 0.486 114 Y N -0.236 120.124 120.300 0.099 0.000 2.524 114 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 114 Y C -0.427 175.570 175.900 0.162 0.000 1.005 114 Y CA -1.047 57.118 58.100 0.109 0.000 1.025 114 Y CB 1.555 40.074 38.460 0.098 0.000 1.275 114 Y HN -0.224 nan 8.280 nan 0.000 0.460 115 I N 2.681 123.416 120.570 0.274 0.000 2.474 115 I HA 0.519 4.689 4.170 0.000 0.000 0.294 115 I C -1.089 175.178 176.117 0.250 0.000 1.005 115 I CA -1.131 60.309 61.300 0.233 0.000 1.113 115 I CB 1.903 39.966 38.000 0.105 0.000 1.289 115 I HN 0.237 nan 8.210 nan 0.000 0.436 116 V N 7.023 127.123 119.914 0.310 0.000 2.357 116 V HA 0.390 4.510 4.120 0.000 0.000 0.284 116 V C -0.050 176.156 176.094 0.188 0.000 1.018 116 V CA -0.531 61.918 62.300 0.248 0.000 0.841 116 V CB 1.496 33.522 31.823 0.339 0.000 0.991 116 V HN 0.456 nan 8.190 nan 0.000 0.437 117 L N 4.822 126.121 121.223 0.127 0.000 2.275 117 L HA 0.591 4.931 4.340 0.000 0.000 0.288 117 L C 0.175 177.117 176.870 0.120 0.000 1.046 117 L CA 0.027 54.925 54.840 0.098 0.000 0.805 117 L CB 1.656 43.748 42.059 0.054 0.000 1.193 117 L HN 0.607 nan 8.230 nan 0.000 0.426 118 T N 3.105 117.744 114.554 0.142 0.000 2.841 118 T HA 0.506 4.856 4.350 0.000 0.000 0.283 118 T C -0.539 174.252 174.700 0.152 0.000 1.000 118 T CA -0.663 61.537 62.100 0.166 0.000 0.977 118 T CB 2.125 71.134 68.868 0.235 0.000 0.979 118 T HN 0.466 nan 8.240 nan 0.000 0.446 119 R N 1.280 121.863 120.500 0.139 0.000 2.599 119 R HA 0.787 5.127 4.340 0.000 0.000 0.295 119 R C -1.500 174.899 176.300 0.165 0.000 0.963 119 R CA -0.564 55.614 56.100 0.131 0.000 0.883 119 R CB 1.231 31.581 30.300 0.084 0.000 1.171 119 R HN 0.797 nan 8.270 nan 0.000 0.450 120 A N 3.200 126.151 122.820 0.219 0.000 2.498 120 A HA 0.456 4.776 4.320 0.000 0.000 0.298 120 A C -1.372 176.394 177.584 0.304 0.000 1.075 120 A CA -0.779 51.415 52.037 0.261 0.000 0.714 120 A CB 1.759 20.978 19.000 0.364 0.000 1.299 120 A HN 0.778 nan 8.150 nan 0.000 0.407 121 E N -0.021 120.331 120.200 0.253 0.000 2.197 121 E HA 0.630 4.980 4.350 0.000 0.000 0.281 121 E C -0.288 176.512 176.600 0.334 0.000 0.995 121 E CA -0.191 56.365 56.400 0.259 0.000 0.808 121 E CB 1.809 31.604 29.700 0.158 0.000 1.093 121 E HN 0.989 nan 8.360 nan 0.000 0.394 122 A N 1.836 124.927 122.820 0.451 0.000 2.608 122 A HA 0.705 5.025 4.320 0.000 0.000 0.292 122 A C -0.773 177.087 177.584 0.460 0.000 1.066 122 A CA -0.408 51.903 52.037 0.456 0.000 0.676 122 A CB 0.870 20.191 19.000 0.535 0.000 1.277 122 A HN 0.658 nan 8.150 nan 0.000 0.413 126 D N 2.297 122.765 120.400 0.114 0.000 2.342 126 D HA 0.394 5.034 4.640 0.000 0.000 0.221 126 D C 1.877 178.282 176.300 0.175 0.000 1.101 126 D CA 0.791 54.806 54.000 0.025 0.000 0.837 126 D CB 0.624 41.391 40.800 -0.055 0.000 0.938 126 D HN 0.665 nan 8.370 nan 0.000 0.508 127 K N 0.842 121.405 120.400 0.271 0.000 2.074 127 K HA -0.199 4.121 4.320 0.000 0.000 0.209 127 K C 1.595 178.370 176.600 0.292 0.000 1.048 127 K CA 1.621 58.129 56.287 0.370 0.000 0.926 127 K CB -0.665 31.999 32.500 0.275 0.000 0.713 127 K HN 0.127 nan 8.250 nan 0.000 0.444 128 D N -0.190 120.307 120.400 0.162 0.000 2.137 128 D HA -0.053 4.587 4.640 0.000 0.000 0.202 128 D C 1.952 178.302 176.300 0.084 0.000 0.970 128 D CA 0.891 54.961 54.000 0.117 0.000 0.837 128 D CB -0.003 40.833 40.800 0.061 0.000 0.981 128 D HN 0.479 nan 8.370 nan 0.000 0.475 129 K N 0.218 120.616 120.400 -0.003 0.000 2.044 129 K HA -0.164 4.156 4.320 0.000 0.000 0.210 129 K C 2.115 178.787 176.600 0.119 0.000 1.049 129 K CA 0.756 56.991 56.287 -0.087 0.000 0.927 129 K CB -0.330 31.864 32.500 -0.509 0.000 0.713 129 K HN 0.072 nan 8.250 nan 0.000 0.443 130 F N 1.587 121.597 119.950 0.100 0.000 2.069 130 F HA -0.222 4.305 4.527 0.000 0.000 0.298 130 F C 2.198 177.960 175.800 -0.062 0.000 1.113 130 F CA 1.085 59.146 58.000 0.102 0.000 1.214 130 F CB -0.521 38.459 39.000 -0.033 0.000 0.978 130 F HN -0.064 nan 8.300 nan 0.000 0.474 131 L N 0.624 122.004 121.223 0.261 0.000 2.083 131 L HA -0.212 4.128 4.340 0.000 0.000 0.209 131 L C 1.991 178.876 176.870 0.025 0.000 1.083 131 L CA 1.711 56.602 54.840 0.085 0.000 0.752 131 L CB -1.219 40.967 42.059 0.211 0.000 0.899 131 L HN 0.063 nan 8.230 nan 0.000 0.433 132 N N -0.858 117.879 118.700 0.060 0.000 2.142 132 N HA -0.168 4.572 4.740 0.000 0.000 0.186 132 N C 1.931 177.458 175.510 0.028 0.000 1.023 132 N CA 1.774 54.848 53.050 0.041 0.000 0.852 132 N CB -0.868 37.643 38.487 0.040 0.000 0.998 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 C N 1.073 120.391 119.300 0.029 0.000 2.413 133 C HA -0.037 4.423 4.460 0.000 0.000 0.276 133 C C 2.681 177.651 174.990 -0.034 0.000 1.236 133 C CA 0.066 59.084 59.018 0.001 0.000 1.735 133 C CB -0.952 26.764 27.740 -0.040 0.000 2.031 133 C HN 0.353 nan 8.230 nan 0.000 0.474 134 I N 2.060 122.578 120.570 -0.086 0.000 2.163 134 I HA -0.157 4.013 4.170 0.000 0.000 0.243 134 I C 2.098 178.185 176.117 -0.051 0.000 1.085 134 I CA 1.660 62.877 61.300 -0.140 0.000 1.347 134 I CB -1.549 36.194 38.000 -0.428 0.000 1.044 134 I HN 0.417 nan 8.210 nan 0.000 0.408 135 N N 0.728 119.412 118.700 -0.027 0.000 2.244 135 N HA -0.147 4.593 4.740 0.000 0.000 0.183 135 N C 1.449 176.989 175.510 0.051 0.000 1.016 135 N CA 1.023 54.089 53.050 0.027 0.000 0.866 135 N CB -0.310 38.194 38.487 0.030 0.000 0.980 135 N HN 0.379 nan 8.380 nan 0.000 0.430 136 D N -0.147 120.280 120.400 0.044 0.000 2.269 136 D HA -0.043 4.597 4.640 0.000 0.000 0.208 136 D C 1.321 177.649 176.300 0.047 0.000 0.963 136 D CA 0.988 55.035 54.000 0.078 0.000 0.864 136 D CB 0.060 40.928 40.800 0.112 0.000 0.936 136 D HN 0.421 nan 8.370 nan 0.000 0.505 137 T N -2.625 111.898 114.554 -0.052 0.000 3.086 137 T HA 0.383 4.733 4.350 0.000 0.000 0.250 137 T C 1.900 176.669 174.700 0.114 0.000 1.074 137 T CA 0.421 62.408 62.100 -0.189 0.000 0.988 137 T CB 0.538 69.262 68.868 -0.240 0.000 0.988 137 T HN -0.018 nan 8.240 nan 0.000 0.530 138 A N 2.728 125.669 122.820 0.202 0.000 1.958 138 A HA -0.145 4.175 4.320 0.000 0.000 0.221 138 A C 2.675 180.453 177.584 0.324 0.000 1.178 138 A CA 2.345 54.601 52.037 0.364 0.000 0.642 138 A CB -1.206 17.949 19.000 0.258 0.000 0.816 138 A HN 0.778 nan 8.150 nan 0.000 0.453 139 S N -1.393 114.395 115.700 0.146 0.000 2.428 139 S HA -0.158 4.312 4.470 0.000 0.000 0.230 139 S C 1.875 176.509 174.600 0.056 0.000 1.014 139 S CA 1.138 59.384 58.200 0.076 0.000 0.957 139 S CB -1.271 61.959 63.200 0.049 0.000 0.784 139 S HN 0.571 nan 8.310 nan 0.000 0.499 140 C N 1.043 120.338 119.300 -0.009 0.000 2.413 140 C HA 0.004 4.464 4.460 0.000 0.000 0.276 140 C C 2.321 177.192 174.990 -0.198 0.000 1.248 140 C CA 0.847 59.758 59.018 -0.178 0.000 1.742 140 C CB -1.707 25.763 27.740 -0.450 0.000 2.017 140 C HN 0.625 nan 8.230 nan 0.000 0.481 141 F N 0.985 120.968 119.950 0.055 0.000 2.098 141 F HA -0.044 4.483 4.527 0.000 0.000 0.294 141 F C 2.403 178.302 175.800 0.165 0.000 1.107 141 F CA 1.725 59.794 58.000 0.116 0.000 1.234 141 F CB -0.696 38.388 39.000 0.140 0.000 1.002 141 F HN -0.026 nan 8.300 nan 0.000 0.472 142 K N 0.698 121.316 120.400 0.363 0.000 2.026 142 K HA -0.152 4.168 4.320 0.000 0.000 0.208 142 K C 1.559 178.196 176.600 0.062 0.000 1.048 142 K CA 1.800 58.154 56.287 0.112 0.000 0.929 142 K CB -0.572 31.807 32.500 -0.202 0.000 0.713 142 K HN 0.039 nan 8.250 nan 0.000 0.439 143 D N 0.131 120.557 120.400 0.043 0.000 2.149 143 D HA -0.127 4.513 4.640 0.000 0.000 0.198 143 D C 0.921 177.242 176.300 0.036 0.000 0.990 143 D CA 1.008 55.020 54.000 0.020 0.000 0.839 143 D CB -0.169 40.635 40.800 0.006 0.000 0.948 143 D HN 0.280 nan 8.370 nan 0.000 0.460 144 N N -0.724 118.009 118.700 0.055 0.000 2.270 144 N HA 0.142 4.882 4.740 0.000 0.000 0.198 144 N C 1.017 176.604 175.510 0.129 0.000 1.117 144 N CA 0.678 53.769 53.050 0.068 0.000 0.845 144 N CB 1.628 40.135 38.487 0.034 0.000 0.980 144 N HN 0.250 nan 8.380 nan 0.000 0.486 145 G N 0.202 109.087 108.800 0.142 0.000 2.205 145 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 145 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 145 G C 0.250 175.257 174.900 0.179 0.000 1.004 145 G CA -0.093 45.101 45.100 0.158 0.000 0.670 145 G HN 0.492 nan 8.290 nan 0.000 0.496 146 A N 0.088 123.022 122.820 0.190 0.000 2.531 146 A HA 0.652 4.972 4.320 0.000 0.000 0.236 146 A C 1.488 179.134 177.584 0.105 0.000 1.062 146 A CA 0.894 52.938 52.037 0.012 0.000 0.760 146 A CB 0.210 19.239 19.000 0.049 0.000 0.995 146 A HN 0.785 nan 8.150 nan 0.000 0.501 147 L N 1.269 122.474 121.223 -0.030 0.000 2.269 147 L HA 0.169 4.509 4.340 0.000 0.000 0.200 147 L C 1.103 178.015 176.870 0.069 0.000 1.069 147 L CA 1.148 56.006 54.840 0.030 0.000 0.804 147 L CB -0.400 41.642 42.059 -0.028 0.000 0.987 147 L HN 0.877 nan 8.230 nan 0.000 0.468 148 T N -1.665 112.802 114.554 -0.145 0.000 2.909 148 T HA 0.640 4.990 4.350 0.000 0.000 0.299 148 T C -1.046 173.266 174.700 -0.647 0.000 1.073 148 T CA -0.489 61.444 62.100 -0.277 0.000 0.999 148 T CB 2.632 71.340 68.868 -0.266 0.000 1.098 148 T HN -0.001 nan 8.240 nan 0.000 0.477 149 L N 1.910 122.640 121.223 -0.823 0.000 2.491 149 L HA 0.692 5.032 4.340 0.000 0.000 0.267 149 L C -1.089 175.505 176.870 -0.459 0.000 0.971 149 L CA -0.619 53.700 54.840 -0.870 0.000 0.857 149 L CB 1.282 42.447 42.059 -1.489 0.000 1.226 149 L HN 0.636 nan 8.230 nan 0.000 0.408 150 R N 4.193 124.528 120.500 -0.275 0.000 2.740 150 R HA 0.631 4.971 4.340 0.000 0.000 0.282 150 R C -1.624 174.687 176.300 0.018 0.000 0.969 150 R CA -0.706 55.327 56.100 -0.112 0.000 0.918 150 R CB 2.511 32.772 30.300 -0.065 0.000 1.175 150 R HN 0.540 nan 8.270 nan 0.000 0.464 151 F N -0.497 119.376 119.950 -0.128 0.000 2.628 151 F HA 0.652 5.179 4.527 0.000 0.000 0.309 151 F C -0.664 175.085 175.800 -0.085 0.000 1.108 151 F CA -0.141 57.799 58.000 -0.100 0.000 0.971 151 F CB 2.143 41.087 39.000 -0.094 0.000 1.279 151 F HN 0.716 nan 8.300 nan 0.000 0.441 152 G N 3.625 111.733 108.800 -1.154 0.000 2.335 152 G HA2 0.306 4.266 3.960 0.000 0.000 0.291 152 G HA3 0.306 4.266 3.960 0.000 0.000 0.291 152 G C -2.257 172.203 174.900 -0.732 0.000 1.261 152 G CA -1.079 43.468 45.100 -0.921 0.000 0.871 152 G HN 0.729 nan 8.290 nan 0.000 0.491 153 N N -0.848 117.542 118.700 -0.517 0.000 2.272 153 N HA 0.629 5.369 4.740 0.000 0.000 0.305 153 N C -0.553 174.791 175.510 -0.277 0.000 1.103 153 N CA -0.669 52.108 53.050 -0.456 0.000 0.791 153 N CB 2.304 40.475 38.487 -0.526 0.000 1.356 153 N HN 0.460 nan 8.380 nan 0.000 0.486 154 L N 1.931 123.020 121.223 -0.223 0.000 2.534 154 L HA 0.062 4.402 4.340 0.000 0.000 0.271 154 L C 1.178 177.974 176.870 -0.124 0.000 1.178 154 L CA 0.184 54.938 54.840 -0.143 0.000 0.907 154 L CB 0.340 42.334 42.059 -0.108 0.000 1.164 154 L HN 0.548 nan 8.230 nan 0.000 0.482 155 L N 2.151 123.323 121.223 -0.084 0.000 2.270 155 L HA 0.040 4.380 4.340 0.000 0.000 0.210 155 L C 0.993 177.836 176.870 -0.046 0.000 1.104 155 L CA 0.683 55.490 54.840 -0.055 0.000 0.804 155 L CB 0.018 42.068 42.059 -0.014 0.000 0.937 155 L HN 0.835 nan 8.230 nan 0.000 0.450 156 T N -3.470 111.055 114.554 -0.048 0.000 2.865 156 T HA 0.717 5.067 4.350 0.000 0.000 0.294 156 T C -0.074 174.607 174.700 -0.032 0.000 1.119 156 T CA -0.142 61.937 62.100 -0.035 0.000 1.007 156 T CB 2.443 71.294 68.868 -0.029 0.000 1.225 156 T HN 0.295 nan 8.240 nan 0.000 0.515 157 G N 0.589 109.378 108.800 -0.018 0.000 2.631 157 G HA2 -0.049 3.911 3.960 0.000 0.000 0.504 157 G HA3 -0.049 3.911 3.960 0.000 0.000 0.504 157 G C 0.498 175.396 174.900 -0.003 0.000 1.306 157 G CA -0.077 45.017 45.100 -0.009 0.000 0.897 157 G HN 1.270 nan 8.290 nan 0.000 0.520 158 S N -0.213 115.492 115.700 0.009 0.000 2.515 158 S HA -0.005 4.465 4.470 0.000 0.000 0.231 158 S C 1.392 176.000 174.600 0.013 0.000 0.987 158 S CA 1.451 59.661 58.200 0.016 0.000 0.936 158 S CB -0.115 63.104 63.200 0.031 0.000 0.766 158 S HN 0.559 nan 8.310 nan 0.000 0.528 159 N N 0.750 119.452 118.700 0.003 0.000 2.328 159 N HA 0.196 4.936 4.740 0.000 0.000 0.247 159 N C -0.416 175.079 175.510 -0.026 0.000 1.165 159 N CA -0.079 52.970 53.050 -0.001 0.000 0.873 159 N CB 0.936 39.426 38.487 0.005 0.000 1.125 159 N HN 0.092 nan 8.380 nan 0.000 0.513 160 V N 0.303 120.199 119.914 -0.030 0.000 2.644 160 V HA 0.172 4.292 4.120 0.000 0.000 0.305 160 V C 1.393 177.446 176.094 -0.069 0.000 1.053 160 V CA 1.842 64.111 62.300 -0.051 0.000 1.186 160 V CB -0.074 31.727 31.823 -0.037 0.000 0.895 160 V HN 0.689 nan 8.190 nan 0.000 0.490 161 G N 4.151 112.879 108.800 -0.121 0.000 2.317 161 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 161 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 161 G C 0.360 175.113 174.900 -0.245 0.000 1.042 161 G CA 0.321 45.317 45.100 -0.173 0.000 0.623 161 G HN 0.846 nan 8.290 nan 0.000 0.509 162 N N 0.304 118.923 118.700 -0.135 0.000 2.345 162 N HA 0.301 5.041 4.740 0.000 0.000 0.243 162 N C -0.258 175.115 175.510 -0.229 0.000 1.246 162 N CA 0.172 53.175 53.050 -0.078 0.000 0.863 162 N CB 0.235 38.725 38.487 0.005 0.000 1.096 162 N HN 0.328 nan 8.380 nan 0.000 0.446 163 Y N 1.025 121.250 120.300 -0.124 0.000 2.336 163 Y HA 0.328 4.878 4.550 0.000 0.000 0.331 163 Y C 0.216 176.036 175.900 -0.133 0.000 1.211 163 Y CA -0.313 57.627 58.100 -0.267 0.000 1.346 163 Y CB 0.625 38.763 38.460 -0.536 0.000 1.271 163 Y HN 0.329 nan 8.280 nan 0.000 0.538 164 L N 3.851 125.047 121.223 -0.045 0.000 2.410 164 L HA 0.605 4.945 4.340 0.000 0.000 0.270 164 L C -1.912 175.009 176.870 0.086 0.000 0.983 164 L CA -0.805 54.042 54.840 0.010 0.000 0.822 164 L CB 1.775 43.791 42.059 -0.071 0.000 1.285 164 L HN 0.589 nan 8.230 nan 0.000 0.409 165 L N 3.800 125.113 121.223 0.149 0.000 2.362 165 L HA 0.934 5.274 4.340 0.000 0.000 0.275 165 L C -0.285 176.626 176.870 0.067 0.000 0.998 165 L CA 0.015 54.949 54.840 0.157 0.000 0.820 165 L CB 1.953 44.123 42.059 0.186 0.000 1.270 165 L HN 0.671 nan 8.230 nan 0.000 0.415 166 G N 4.074 112.875 108.800 0.003 0.000 2.530 166 G HA2 0.638 4.598 3.960 0.000 0.000 0.316 166 G HA3 0.638 4.598 3.960 0.000 0.000 0.316 166 G C -1.827 172.998 174.900 -0.126 0.000 1.298 166 G CA -0.441 44.650 45.100 -0.016 0.000 0.948 166 G HN 0.473 nan 8.290 nan 0.000 0.486 167 V N 1.400 121.256 119.914 -0.096 0.000 2.577 167 V HA 0.750 4.870 4.120 0.000 0.000 0.303 167 V C 0.681 176.632 176.094 -0.239 0.000 1.042 167 V CA -0.640 61.484 62.300 -0.293 0.000 0.872 167 V CB 1.777 33.394 31.823 -0.344 0.000 0.998 167 V HN 0.970 nan 8.190 nan 0.000 0.423 168 G N 2.913 111.503 108.800 -0.351 0.000 2.377 168 G HA2 0.627 4.587 3.960 0.000 0.000 0.299 168 G HA3 0.627 4.587 3.960 0.000 0.000 0.299 168 G C -1.539 173.165 174.900 -0.327 0.000 1.150 168 G CA -0.134 44.847 45.100 -0.199 0.000 0.847 168 G HN 0.506 nan 8.290 nan 0.000 0.501 169 Y N 1.084 121.437 120.300 0.089 0.000 2.553 169 Y HA 0.396 4.946 4.550 -0.000 0.000 0.347 169 Y C -1.613 174.373 175.900 0.143 0.000 1.019 169 Y CA -1.923 56.259 58.100 0.136 0.000 1.032 169 Y CB 3.138 41.707 38.460 0.181 0.000 1.284 169 Y HN 0.399 nan 8.280 nan 0.000 0.466 170 P HA 0.034 nan 4.420 nan 0.000 0.230 170 P C -0.153 177.309 177.300 0.270 0.000 1.168 170 P CA 0.861 64.093 63.100 0.219 0.000 0.793 170 P CB 0.968 32.769 31.700 0.168 0.000 0.851 174 A N 1.677 124.524 122.820 0.045 0.000 1.972 174 A HA -0.050 4.270 4.320 0.000 0.000 0.219 174 A C 2.012 179.623 177.584 0.045 0.000 1.169 174 A CA 1.410 53.518 52.037 0.120 0.000 0.635 174 A CB -0.584 18.577 19.000 0.269 0.000 0.810 174 A HN 0.349 nan 8.150 nan 0.000 0.446 175 I N -0.828 119.621 120.570 -0.202 0.000 2.179 175 I HA -0.255 3.915 4.170 0.000 0.000 0.242 175 I C 2.547 178.624 176.117 -0.066 0.000 1.088 175 I CA 1.760 62.822 61.300 -0.396 0.000 1.357 175 I CB -0.393 37.275 38.000 -0.554 0.000 1.051 175 I HN 0.504 nan 8.210 nan 0.000 0.409 176 E N 1.255 121.408 120.200 -0.077 0.000 2.049 176 E HA -0.267 4.083 4.350 0.000 0.000 0.198 176 E C 2.129 178.730 176.600 0.002 0.000 1.007 176 E CA 1.416 57.796 56.400 -0.033 0.000 0.809 176 E CB 0.172 29.841 29.700 -0.051 0.000 0.749 176 E HN 0.222 nan 8.360 nan 0.000 0.450 177 K N -0.062 120.337 120.400 -0.001 0.000 2.097 177 K HA -0.074 4.246 4.320 0.000 0.000 0.206 177 K C 2.246 178.828 176.600 -0.030 0.000 1.049 177 K CA 1.431 57.715 56.287 -0.005 0.000 0.933 177 K CB -0.833 31.674 32.500 0.011 0.000 0.717 177 K HN 0.182 nan 8.250 nan 0.000 0.442 178 T N 0.743 115.287 114.554 -0.017 0.000 2.684 178 T HA -0.141 4.209 4.350 0.000 0.000 0.267 178 T C 1.832 176.352 174.700 -0.299 0.000 1.036 178 T CA 1.393 63.406 62.100 -0.144 0.000 1.148 178 T CB -0.351 68.511 68.868 -0.011 0.000 0.863 178 T HN 0.180 nan 8.240 nan 0.000 0.436 179 Y N 1.372 121.568 120.300 -0.173 0.000 2.314 179 Y HA -0.052 4.498 4.550 -0.000 0.000 0.293 179 Y C 2.443 178.225 175.900 -0.196 0.000 1.129 179 Y CA 0.605 58.581 58.100 -0.208 0.000 1.201 179 Y CB -0.214 38.148 38.460 -0.162 0.000 0.999 179 Y HN 0.153 nan 8.280 nan 0.000 0.541 180 D N 0.194 120.579 120.400 -0.024 0.000 2.116 180 D HA -0.225 4.415 4.640 0.000 0.000 0.193 180 D C 1.999 178.245 176.300 -0.090 0.000 0.998 180 D CA 1.621 55.592 54.000 -0.049 0.000 0.836 180 D CB -0.212 40.567 40.800 -0.035 0.000 0.951 180 D HN 0.455 nan 8.370 nan 0.000 0.449 181 E N -0.349 119.777 120.200 -0.123 0.000 2.046 181 E HA -0.122 4.228 4.350 0.000 0.000 0.190 181 E C 2.176 178.671 176.600 -0.176 0.000 0.982 181 E CA 0.212 56.538 56.400 -0.124 0.000 0.800 181 E CB -0.064 29.567 29.700 -0.116 0.000 0.756 181 E HN 0.040 nan 8.360 nan 0.000 0.449 182 L N 0.944 121.960 121.223 -0.345 0.000 2.017 182 L HA -0.162 4.178 4.340 0.000 0.000 0.208 182 L C 2.167 178.722 176.870 -0.525 0.000 1.073 182 L CA 1.496 56.033 54.840 -0.504 0.000 0.745 182 L CB -0.339 41.225 42.059 -0.826 0.000 0.894 182 L HN 0.230 nan 8.230 nan 0.000 0.432 183 L N -0.607 120.314 121.223 -0.502 0.000 2.187 183 L HA -0.140 4.200 4.340 0.000 0.000 0.213 183 L C 1.804 178.618 176.870 -0.094 0.000 1.100 183 L CA 0.997 55.593 54.840 -0.407 0.000 0.765 183 L CB -0.554 41.392 42.059 -0.188 0.000 0.904 183 L HN 0.384 nan 8.230 nan 0.000 0.437 184 A N -2.104 120.678 122.820 -0.062 0.000 2.684 184 A HA 0.088 4.408 4.320 0.000 0.000 0.288 184 A C -0.012 177.599 177.584 0.045 0.000 1.337 184 A CA -0.211 51.828 52.037 0.003 0.000 0.946 184 A CB -0.579 18.410 19.000 -0.020 0.000 1.093 184 A HN 0.269 nan 8.150 nan 0.000 0.543 185 H N 0.344 119.401 119.070 -0.021 0.000 2.529 185 H HA 0.317 4.873 4.556 0.000 0.000 0.348 185 H C 1.150 176.507 175.328 0.048 0.000 1.079 185 H CA 0.315 56.361 56.048 -0.004 0.000 1.198 185 H CB 2.141 31.880 29.762 -0.038 0.000 1.521 185 H HN 0.279 nan 8.280 nan 0.000 0.514 186 S N 2.689 118.411 115.700 0.036 0.000 2.370 186 S HA -0.178 4.292 4.470 0.000 0.000 0.226 186 S C 1.960 176.672 174.600 0.186 0.000 1.033 186 S CA 1.470 59.718 58.200 0.079 0.000 1.011 186 S CB -0.268 62.919 63.200 -0.022 0.000 0.852 186 S HN 0.495 nan 8.310 nan 0.000 0.457 187 S N 0.624 116.544 115.700 0.367 0.000 2.399 187 S HA -0.054 4.416 4.470 0.000 0.000 0.231 187 S C 1.480 176.141 174.600 0.103 0.000 1.022 187 S CA 1.255 59.587 58.200 0.221 0.000 0.983 187 S CB -0.570 62.757 63.200 0.212 0.000 0.803 187 S HN 0.683 nan 8.310 nan 0.000 0.480 188 Y N 2.162 122.477 120.300 0.026 0.000 2.133 188 Y HA -0.104 4.446 4.550 0.000 0.000 0.287 188 Y C 2.099 177.954 175.900 -0.075 0.000 1.134 188 Y CA 1.600 59.658 58.100 -0.071 0.000 1.133 188 Y CB -0.269 38.149 38.460 -0.070 0.000 0.987 188 Y HN 0.064 nan 8.280 nan 0.000 0.502 189 K N 0.116 120.560 120.400 0.072 0.000 2.113 189 K HA -0.261 4.059 4.320 0.000 0.000 0.208 189 K C 2.170 178.703 176.600 -0.112 0.000 1.047 189 K CA 1.816 58.091 56.287 -0.020 0.000 0.928 189 K CB -0.220 32.317 32.500 0.061 0.000 0.716 189 K HN 0.475 nan 8.250 nan 0.000 0.446 190 E N 0.778 120.937 120.200 -0.070 0.000 2.072 190 E HA -0.141 4.209 4.350 0.000 0.000 0.191 190 E C 0.834 177.329 176.600 -0.174 0.000 0.985 190 E CA 0.257 56.633 56.400 -0.039 0.000 0.801 190 E CB 0.069 29.799 29.700 0.051 0.000 0.750 190 E HN 0.023 nan 8.360 nan 0.000 0.452 194 F N 1.364 121.224 119.950 -0.150 0.000 2.838 194 F HA 0.932 5.459 4.527 -0.000 0.000 0.329 194 F C -0.148 175.573 175.800 -0.131 0.000 1.116 194 F CA -0.836 57.091 58.000 -0.121 0.000 1.155 194 F CB 0.401 39.329 39.000 -0.120 0.000 1.106 194 F HN 0.421 nan 8.300 nan 0.000 0.538 195 A N 1.183 123.700 122.820 -0.504 0.000 2.422 195 A HA 0.732 5.052 4.320 0.000 0.000 0.302 195 A C -1.298 176.167 177.584 -0.197 0.000 1.041 195 A CA -0.833 51.007 52.037 -0.328 0.000 0.708 195 A CB 1.521 20.110 19.000 -0.686 0.000 1.257 195 A HN 0.206 nan 8.150 nan 0.000 0.414 196 K N 1.869 122.252 120.400 -0.030 0.000 2.307 196 K HA 0.560 4.880 4.320 0.000 0.000 0.263 196 K C -0.981 175.649 176.600 0.049 0.000 0.973 196 K CA -0.332 55.950 56.287 -0.007 0.000 0.846 196 K CB 1.481 33.993 32.500 0.020 0.000 1.100 196 K HN 0.474 nan 8.250 nan 0.000 0.438 197 V N 5.184 125.123 119.914 0.041 0.000 2.521 197 V HA 0.086 4.206 4.120 0.000 0.000 0.286 197 V C 0.237 176.379 176.094 0.079 0.000 1.034 197 V CA -0.240 62.113 62.300 0.089 0.000 1.045 197 V CB 0.262 32.147 31.823 0.103 0.000 0.974 197 V HN 0.971 nan 8.190 nan 0.000 0.480 201 N N 3.762 122.492 118.700 0.050 0.000 2.484 201 N HA 0.487 5.227 4.740 0.000 0.000 0.269 201 N C -1.084 174.456 175.510 0.049 0.000 1.237 201 N CA -0.573 52.503 53.050 0.042 0.000 0.838 201 N CB 2.097 40.620 38.487 0.058 0.000 1.593 201 N HN 0.413 nan 8.380 nan 0.000 0.485 202 I N 1.687 122.281 120.570 0.040 0.000 2.392 202 I HA 0.480 4.650 4.170 0.000 0.000 0.295 202 I C -0.025 176.152 176.117 0.099 0.000 0.985 202 I CA -0.634 60.706 61.300 0.066 0.000 1.221 202 I CB 1.240 39.247 38.000 0.011 0.000 1.366 202 I HN 0.250 nan 8.210 nan 0.000 0.467 203 I N 5.522 126.173 120.570 0.134 0.000 2.404 203 I HA 0.328 4.498 4.170 0.000 0.000 0.293 203 I C -0.081 176.135 176.117 0.164 0.000 0.992 203 I CA -0.735 60.629 61.300 0.107 0.000 1.149 203 I CB 1.741 39.772 38.000 0.051 0.000 1.315 203 I HN 0.519 nan 8.210 nan 0.000 0.446 204 K N 7.009 127.477 120.400 0.114 0.000 2.264 204 K HA 0.371 4.691 4.320 0.000 0.000 0.277 204 K C -0.466 176.077 176.600 -0.094 0.000 1.067 204 K CA -0.706 55.598 56.287 0.028 0.000 0.900 204 K CB 0.721 33.295 32.500 0.122 0.000 1.124 204 K HN 0.447 nan 8.250 nan 0.000 0.469 205 I N 5.993 126.468 120.570 -0.157 0.000 2.683 205 I HA -0.014 4.156 4.170 0.000 0.000 0.286 205 I C 0.625 176.720 176.117 -0.037 0.000 1.175 205 I CA 0.276 61.538 61.300 -0.064 0.000 1.429 205 I CB -0.037 37.953 38.000 -0.017 0.000 1.371 205 I HN 0.644 nan 8.210 nan 0.000 0.569 206 L N 0.000 121.227 121.223 0.006 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.867 54.840 0.045 0.000 0.813 206 L CB 0.000 42.062 42.059 0.005 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502