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 3i8s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTTISSQT SLDEQIACHY ILSGDADLLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCIVALN MLDIAEKQNI RIEIDALSAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK LAIDRYKANE NVELVHYAQP LLNEADSLAK VMPSDIPLKQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG EASQHLDAAL ARLRNEMDDP ALHIADARYQ DATA SEQUENCE CIAAICDVVS N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.432 176.300 0.219 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 K N 1.612 122.090 120.400 0.130 0.000 2.001 2 K HA 0.146 4.467 4.320 0.001 0.000 0.208 2 K C 0.066 176.790 176.600 0.206 0.000 1.048 2 K CA 1.312 57.680 56.287 0.134 0.000 0.932 2 K CB 0.281 32.803 32.500 0.036 0.000 0.715 2 K HN 0.638 nan 8.250 nan 0.000 0.437 3 K N 1.388 121.847 120.400 0.099 0.000 2.234 3 K HA 0.171 4.491 4.320 0.001 0.000 0.282 3 K C -0.962 175.636 176.600 -0.004 0.000 1.039 3 K CA -0.463 55.844 56.287 0.033 0.000 0.928 3 K CB 1.172 33.673 32.500 0.003 0.000 1.039 3 K HN -0.004 nan 8.250 nan 0.000 0.470 4 L N 1.823 122.993 121.223 -0.089 0.000 2.362 4 L HA 0.359 4.699 4.340 0.001 0.000 0.271 4 L C -0.285 176.496 176.870 -0.150 0.000 1.002 4 L CA -0.251 54.485 54.840 -0.173 0.000 0.818 4 L CB 2.208 44.055 42.059 -0.352 0.000 1.298 4 L HN 0.519 nan 8.230 nan 0.000 0.420 5 T N 4.583 119.070 114.554 -0.111 0.000 2.779 5 T HA 0.696 5.046 4.350 0.001 0.000 0.280 5 T C -0.281 174.386 174.700 -0.055 0.000 0.987 5 T CA -0.161 61.907 62.100 -0.053 0.000 0.966 5 T CB 0.663 69.538 68.868 0.012 0.000 0.933 5 T HN 0.275 nan 8.240 nan 0.000 0.442 6 I N 2.175 122.733 120.570 -0.021 0.000 2.465 6 I HA 0.510 4.680 4.170 0.001 0.000 0.291 6 I C 0.710 176.882 176.117 0.092 0.000 1.014 6 I CA -1.022 60.278 61.300 0.001 0.000 1.093 6 I CB 1.998 39.987 38.000 -0.018 0.000 1.267 6 I HN 0.684 nan 8.210 nan 0.000 0.431 7 G N 5.810 114.686 108.800 0.126 0.000 2.338 7 G HA2 0.531 4.491 3.960 0.001 0.000 0.298 7 G HA3 0.531 4.491 3.960 0.001 0.000 0.298 7 G C -1.148 173.792 174.900 0.067 0.000 1.140 7 G CA -0.369 44.798 45.100 0.112 0.000 0.860 7 G HN 0.399 nan 8.290 nan 0.000 0.470 8 L N 3.271 124.525 121.223 0.051 0.000 2.265 8 L HA 0.733 5.074 4.340 0.001 0.000 0.289 8 L C -0.767 176.110 176.870 0.012 0.000 1.033 8 L CA -0.906 53.969 54.840 0.059 0.000 0.814 8 L CB 1.254 43.390 42.059 0.129 0.000 1.203 8 L HN 0.403 nan 8.230 nan 0.000 0.423 9 I N 4.570 125.145 120.570 0.008 0.000 2.533 9 I HA 0.934 5.104 4.170 0.001 0.000 0.290 9 I C -0.267 175.841 176.117 -0.015 0.000 1.056 9 I CA 0.056 61.348 61.300 -0.013 0.000 1.057 9 I CB 1.798 39.794 38.000 -0.007 0.000 1.240 9 I HN 0.648 nan 8.210 nan 0.000 0.423 10 G N 4.894 113.672 108.800 -0.036 0.000 2.495 10 G HA2 0.279 4.239 3.960 0.001 0.000 0.294 10 G HA3 0.279 4.239 3.960 0.001 0.000 0.294 10 G C -1.522 173.320 174.900 -0.095 0.000 1.397 10 G CA -1.049 44.027 45.100 -0.041 0.000 0.790 10 G HN 0.701 nan 8.290 nan 0.000 0.486 11 N N 0.941 119.570 118.700 -0.118 0.000 2.415 11 N HA 0.326 5.067 4.740 0.001 0.000 0.248 11 N C -2.458 172.883 175.510 -0.281 0.000 1.271 11 N CA -0.839 52.032 53.050 -0.297 0.000 0.913 11 N CB 0.780 39.129 38.487 -0.231 0.000 1.129 11 N HN 0.153 nan 8.380 nan 0.000 0.444 12 P HA -0.019 nan 4.420 nan 0.000 0.267 12 P C -0.580 176.656 177.300 -0.106 0.000 1.200 12 P CA 0.222 63.189 63.100 -0.221 0.000 0.772 12 P CB 0.334 31.904 31.700 -0.217 0.000 0.855 13 N N -0.558 118.113 118.700 -0.048 0.000 2.725 13 N HA -0.159 4.582 4.740 0.001 0.000 0.249 13 N C 0.400 175.910 175.510 -0.001 0.000 1.103 13 N CA 1.342 54.387 53.050 -0.008 0.000 0.707 13 N CB -1.868 36.632 38.487 0.023 0.000 1.043 13 N HN 0.572 nan 8.380 nan 0.000 0.553 14 S N -1.865 113.824 115.700 -0.018 0.000 2.556 14 S HA 0.386 4.857 4.470 0.001 0.000 0.216 14 S C 1.454 176.056 174.600 0.003 0.000 0.970 14 S CA 0.811 59.008 58.200 -0.004 0.000 0.912 14 S CB 0.717 63.907 63.200 -0.017 0.000 0.790 14 S HN 0.998 nan 8.310 nan 0.000 0.504 15 G N 2.260 111.061 108.800 0.003 0.000 2.143 15 G HA2 -0.345 3.616 3.960 0.001 0.000 0.249 15 G HA3 -0.345 3.616 3.960 0.001 0.000 0.249 15 G C 0.676 175.585 174.900 0.015 0.000 0.981 15 G CA 0.503 45.608 45.100 0.009 0.000 0.665 15 G HN 0.625 nan 8.290 nan 0.000 0.528 16 K N -0.065 120.341 120.400 0.009 0.000 2.097 16 K HA -0.072 4.248 4.320 0.001 0.000 0.206 16 K C 2.342 178.976 176.600 0.058 0.000 1.049 16 K CA 1.993 58.294 56.287 0.024 0.000 0.933 16 K CB -0.395 32.104 32.500 -0.002 0.000 0.717 16 K HN 0.308 nan 8.250 nan 0.000 0.442 17 T N 0.641 115.216 114.554 0.035 0.000 2.746 17 T HA -0.102 4.248 4.350 0.001 0.000 0.267 17 T C 1.732 176.502 174.700 0.117 0.000 1.039 17 T CA 1.893 64.034 62.100 0.068 0.000 1.142 17 T CB -0.407 68.475 68.868 0.022 0.000 0.866 17 T HN 0.388 nan 8.240 nan 0.000 0.444 18 T N 2.438 117.030 114.554 0.064 0.000 2.720 18 T HA -0.057 4.293 4.350 0.001 0.000 0.268 18 T C 1.875 176.598 174.700 0.039 0.000 1.037 18 T CA 0.899 63.026 62.100 0.045 0.000 1.144 18 T CB -0.450 68.431 68.868 0.021 0.000 0.864 18 T HN 0.123 nan 8.240 nan 0.000 0.444 19 L N 0.625 121.874 121.223 0.043 0.000 2.027 19 L HA 0.113 4.454 4.340 0.001 0.000 0.206 19 L C 2.028 178.909 176.870 0.018 0.000 1.074 19 L CA 1.505 56.351 54.840 0.010 0.000 0.745 19 L CB -1.006 41.060 42.059 0.011 0.000 0.898 19 L HN 0.236 nan 8.230 nan 0.000 0.433 20 F N 0.723 120.647 119.950 -0.043 0.000 2.091 20 F HA -0.320 4.207 4.527 0.000 0.000 0.299 20 F C 2.291 178.070 175.800 -0.035 0.000 1.103 20 F CA 2.208 60.191 58.000 -0.029 0.000 1.228 20 F CB -0.419 38.575 39.000 -0.011 0.000 0.984 20 F HN 0.271 nan 8.300 nan 0.000 0.477 21 N N 0.304 119.059 118.700 0.092 0.000 2.142 21 N HA -0.174 4.566 4.740 0.001 0.000 0.186 21 N C 1.818 177.268 175.510 -0.099 0.000 1.023 21 N CA 1.511 54.560 53.050 -0.000 0.000 0.852 21 N CB -0.608 37.923 38.487 0.073 0.000 0.998 21 N HN 0.528 nan 8.380 nan 0.000 0.424 22 Q N 0.212 119.955 119.800 -0.094 0.000 2.124 22 Q HA 0.000 4.341 4.340 0.001 0.000 0.202 22 Q C 2.051 177.926 176.000 -0.210 0.000 0.977 22 Q CA 0.874 56.604 55.803 -0.121 0.000 0.850 22 Q CB -0.026 28.652 28.738 -0.101 0.000 0.901 22 Q HN 0.348 nan 8.270 nan 0.000 0.429 23 L N -0.367 120.667 121.223 -0.315 0.000 2.095 23 L HA -0.087 4.254 4.340 0.001 0.000 0.204 23 L C 2.495 179.141 176.870 -0.372 0.000 1.080 23 L CA 1.479 56.004 54.840 -0.525 0.000 0.759 23 L CB -0.282 41.300 42.059 -0.796 0.000 0.914 23 L HN 0.333 nan 8.230 nan 0.000 0.439 24 T N -3.900 110.450 114.554 -0.341 0.000 3.057 24 T HA 0.283 4.634 4.350 0.001 0.000 0.254 24 T C 1.438 176.056 174.700 -0.136 0.000 1.094 24 T CA 0.352 62.311 62.100 -0.236 0.000 1.088 24 T CB 0.109 68.692 68.868 -0.474 0.000 0.934 24 T HN 0.416 nan 8.240 nan 0.000 0.497 25 G N 2.277 111.002 108.800 -0.124 0.000 2.672 25 G HA2 -0.408 3.552 3.960 0.001 0.000 0.324 25 G HA3 -0.408 3.552 3.960 0.001 0.000 0.324 25 G C 1.260 176.136 174.900 -0.039 0.000 1.286 25 G CA 1.760 46.822 45.100 -0.063 0.000 1.004 25 G HN 1.306 nan 8.290 nan 0.000 0.548 26 S N 0.052 115.739 115.700 -0.021 0.000 2.593 26 S HA 0.200 4.670 4.470 0.001 0.000 0.217 26 S C 1.257 175.856 174.600 -0.002 0.000 0.966 26 S CA 0.864 59.062 58.200 -0.005 0.000 0.914 26 S CB 0.192 63.391 63.200 -0.001 0.000 0.776 26 S HN 0.665 nan 8.310 nan 0.000 0.523 27 R N 2.804 123.296 120.500 -0.013 0.000 4.138 27 R HA 0.256 4.596 4.340 0.001 0.000 0.206 27 R C -0.091 176.206 176.300 -0.004 0.000 1.667 27 R CA -0.048 56.048 56.100 -0.006 0.000 1.481 27 R CB -0.312 29.985 30.300 -0.004 0.000 1.388 27 R HN 0.695 nan 8.270 nan 0.000 0.776 28 Q N 0.073 119.889 119.800 0.027 0.000 2.462 28 Q HA 0.553 4.894 4.340 0.001 0.000 0.285 28 Q C -0.938 175.110 176.000 0.079 0.000 1.035 28 Q CA -1.224 54.631 55.803 0.087 0.000 0.799 28 Q CB 2.297 31.140 28.738 0.175 0.000 1.452 28 Q HN 0.098 nan 8.270 nan 0.000 0.404 29 R N 0.521 121.073 120.500 0.087 0.000 2.744 29 R HA 0.678 5.018 4.340 0.001 0.000 0.279 29 R C -1.333 174.974 176.300 0.012 0.000 0.977 29 R CA -0.945 55.175 56.100 0.033 0.000 0.906 29 R CB 2.709 33.011 30.300 0.003 0.000 1.197 29 R HN 0.518 nan 8.270 nan 0.000 0.463 30 V N 1.489 121.393 119.914 -0.017 0.000 2.417 30 V HA 0.677 4.797 4.120 0.001 0.000 0.291 30 V C 0.460 176.509 176.094 -0.076 0.000 1.024 30 V CA -0.458 61.810 62.300 -0.054 0.000 0.861 30 V CB 1.450 33.251 31.823 -0.037 0.000 0.985 30 V HN 1.031 nan 8.190 nan 0.000 0.436 31 G N 3.511 112.234 108.800 -0.127 0.000 3.247 31 G HA2 0.585 4.545 3.960 0.001 0.000 0.199 31 G HA3 0.585 4.545 3.960 0.001 0.000 0.199 31 G C -1.063 173.741 174.900 -0.159 0.000 1.172 31 G CA -0.575 44.445 45.100 -0.132 0.000 0.844 31 G HN 0.740 nan 8.290 nan 0.000 0.619 32 N N -1.140 117.455 118.700 -0.174 0.000 2.329 32 N HA 0.244 4.984 4.740 0.001 0.000 0.282 32 N C -1.576 173.821 175.510 -0.188 0.000 1.198 32 N CA -0.756 52.212 53.050 -0.137 0.000 0.790 32 N CB 1.546 40.018 38.487 -0.025 0.000 1.579 32 N HN 0.487 nan 8.380 nan 0.000 0.475 33 W N 0.819 122.101 121.300 -0.030 0.000 2.181 33 W HA 0.463 5.123 4.660 0.000 0.000 0.335 33 W C 0.999 177.504 176.519 -0.023 0.000 1.310 33 W CA -0.253 57.078 57.345 -0.024 0.000 1.226 33 W CB 0.385 29.826 29.460 -0.031 0.000 1.155 33 W HN 0.614 nan 8.180 nan 0.000 0.565 34 A N 3.276 126.215 122.820 0.198 0.000 2.558 34 A HA 0.340 4.660 4.320 0.001 0.000 0.262 34 A C 1.479 179.109 177.584 0.078 0.000 1.049 34 A CA 1.193 53.290 52.037 0.099 0.000 0.804 34 A CB -1.043 18.008 19.000 0.084 0.000 0.957 34 A HN 1.696 nan 8.150 nan 0.000 0.520 35 G N 0.747 109.577 108.800 0.051 0.000 2.212 35 G HA2 -0.114 3.846 3.960 0.001 0.000 0.266 35 G HA3 -0.114 3.846 3.960 0.001 0.000 0.266 35 G C 0.529 175.452 174.900 0.039 0.000 0.978 35 G CA 0.861 45.983 45.100 0.036 0.000 0.632 35 G HN 2.331 nan 8.290 nan 0.000 0.537 36 V N -2.425 117.526 119.914 0.062 0.000 2.994 36 V HA 0.880 5.000 4.120 0.001 0.000 0.318 36 V C 1.364 177.497 176.094 0.065 0.000 1.085 36 V CA 0.576 62.911 62.300 0.058 0.000 0.998 36 V CB 1.387 33.246 31.823 0.060 0.000 1.063 36 V HN 0.794 nan 8.190 nan 0.000 0.447 37 T N -1.192 113.391 114.554 0.048 0.000 3.113 37 T HA 0.117 4.467 4.350 0.001 0.000 0.256 37 T C 0.595 175.332 174.700 0.061 0.000 1.131 37 T CA 0.300 62.425 62.100 0.042 0.000 1.074 37 T CB -0.517 68.366 68.868 0.025 0.000 0.944 37 T HN 0.655 nan 8.240 nan 0.000 0.516 38 V N 2.685 122.659 119.914 0.100 0.000 2.529 38 V HA 0.124 4.245 4.120 0.001 0.000 0.292 38 V C 0.686 176.910 176.094 0.216 0.000 1.028 38 V CA -0.814 61.574 62.300 0.146 0.000 1.074 38 V CB 0.330 32.242 31.823 0.148 0.000 0.958 38 V HN 0.542 nan 8.190 nan 0.000 0.481 39 E N 5.456 125.734 120.200 0.129 0.000 2.392 39 E HA 0.177 4.527 4.350 0.001 0.000 0.264 39 E C 0.017 176.647 176.600 0.050 0.000 1.024 39 E CA -0.535 55.893 56.400 0.046 0.000 0.903 39 E CB 0.604 30.301 29.700 -0.004 0.000 0.963 39 E HN 0.629 nan 8.360 nan 0.000 0.432 40 R N 4.153 124.514 120.500 -0.231 0.000 2.371 40 R HA 0.248 4.588 4.340 0.001 0.000 0.312 40 R C -0.969 175.123 176.300 -0.347 0.000 0.980 40 R CA -0.622 55.173 56.100 -0.507 0.000 0.867 40 R CB 0.757 30.305 30.300 -1.253 0.000 1.163 40 R HN 0.402 nan 8.270 nan 0.000 0.492 41 K N 3.097 123.325 120.400 -0.286 0.000 2.206 41 K HA 0.225 4.546 4.320 0.001 0.000 0.264 41 K C -0.946 175.551 176.600 -0.172 0.000 0.967 41 K CA -0.544 55.585 56.287 -0.263 0.000 0.844 41 K CB 2.173 34.374 32.500 -0.497 0.000 1.099 41 K HN 0.597 nan 8.250 nan 0.000 0.441 42 E N 1.167 121.408 120.200 0.068 0.000 2.340 42 E HA 0.621 4.971 4.350 0.001 0.000 0.273 42 E C -1.147 175.650 176.600 0.328 0.000 0.891 42 E CA -0.850 55.679 56.400 0.214 0.000 0.757 42 E CB 1.952 31.673 29.700 0.034 0.000 1.231 42 E HN 0.741 nan 8.360 nan 0.000 0.439 43 G N 1.783 110.740 108.800 0.263 0.000 2.682 43 G HA2 0.417 4.377 3.960 0.001 0.000 0.290 43 G HA3 0.417 4.377 3.960 0.001 0.000 0.290 43 G C -1.612 173.287 174.900 -0.002 0.000 1.425 43 G CA -0.607 44.524 45.100 0.052 0.000 0.807 43 G HN 0.355 nan 8.290 nan 0.000 0.482 44 Q N -0.530 119.261 119.800 -0.015 0.000 2.365 44 Q HA 0.723 5.063 4.340 0.001 0.000 0.269 44 Q C -1.158 174.885 176.000 0.071 0.000 1.061 44 Q CA -0.675 55.108 55.803 -0.034 0.000 0.816 44 Q CB 2.536 31.253 28.738 -0.035 0.000 1.325 44 Q HN 0.757 nan 8.270 nan 0.000 0.446 45 F N -1.866 118.041 119.950 -0.071 0.000 2.711 45 F HA 0.765 5.293 4.527 0.002 0.000 0.313 45 F C -0.827 174.958 175.800 -0.025 0.000 1.141 45 F CA -1.127 56.837 58.000 -0.060 0.000 0.941 45 F CB 1.148 40.098 39.000 -0.083 0.000 1.349 45 F HN 0.419 nan 8.300 nan 0.000 0.464 46 S N -0.066 115.737 115.700 0.173 0.000 2.568 46 S HA 0.871 5.342 4.470 0.001 0.000 0.302 46 S C -0.598 174.129 174.600 0.212 0.000 1.082 46 S CA 0.037 58.282 58.200 0.075 0.000 1.009 46 S CB 1.699 64.930 63.200 0.051 0.000 1.069 46 S HN 1.203 nan 8.310 nan 0.000 0.500 47 T N -1.831 112.808 114.554 0.141 0.000 2.841 47 T HA 0.471 4.821 4.350 0.001 0.000 0.276 47 T C 1.167 175.914 174.700 0.077 0.000 1.003 47 T CA -0.341 61.856 62.100 0.161 0.000 0.995 47 T CB 0.333 69.328 68.868 0.211 0.000 1.260 47 T HN 0.472 nan 8.240 nan 0.000 0.581 48 T N 0.874 115.463 114.554 0.060 0.000 2.699 48 T HA -0.084 4.266 4.350 0.001 0.000 0.268 48 T C 0.869 175.544 174.700 -0.042 0.000 1.036 48 T CA 1.814 63.922 62.100 0.013 0.000 1.147 48 T CB -0.453 68.423 68.868 0.013 0.000 0.862 48 T HN 0.648 nan 8.240 nan 0.000 0.446 49 D N -0.814 119.529 120.400 -0.096 0.000 2.423 49 D HA 0.178 4.819 4.640 0.001 0.000 0.208 49 D C 0.260 176.266 176.300 -0.490 0.000 1.068 49 D CA 0.267 54.077 54.000 -0.318 0.000 0.860 49 D CB 0.377 40.887 40.800 -0.484 0.000 0.992 49 D HN 0.475 nan 8.370 nan 0.000 0.504 50 H N -0.749 118.321 119.070 0.001 0.000 2.865 50 H HA 0.444 5.000 4.556 0.000 0.000 0.372 50 H C -0.884 174.397 175.328 -0.080 0.000 1.173 50 H CA -0.920 55.107 56.048 -0.034 0.000 1.147 50 H CB 1.683 31.422 29.762 -0.038 0.000 1.805 50 H HN -0.310 nan 8.280 nan 0.000 0.553 51 Q N 1.807 121.632 119.800 0.042 0.000 2.347 51 Q HA 0.422 4.763 4.340 0.001 0.000 0.262 51 Q C -1.716 174.182 176.000 -0.170 0.000 0.980 51 Q CA -0.675 55.085 55.803 -0.073 0.000 0.867 51 Q CB 1.018 29.729 28.738 -0.045 0.000 1.242 51 Q HN 0.466 nan 8.270 nan 0.000 0.453 52 V N 3.976 123.656 119.914 -0.390 0.000 2.483 52 V HA 0.601 4.722 4.120 0.001 0.000 0.295 52 V C -0.179 175.653 176.094 -0.437 0.000 1.035 52 V CA -0.575 61.396 62.300 -0.548 0.000 0.896 52 V CB 1.787 32.928 31.823 -1.137 0.000 0.986 52 V HN 0.941 nan 8.190 nan 0.000 0.447 53 T N 3.198 117.605 114.554 -0.246 0.000 2.758 53 T HA 0.699 5.049 4.350 0.001 0.000 0.285 53 T C -0.835 173.834 174.700 -0.051 0.000 0.981 53 T CA -0.559 61.468 62.100 -0.121 0.000 0.965 53 T CB 1.369 70.206 68.868 -0.051 0.000 0.927 53 T HN 0.356 nan 8.240 nan 0.000 0.448 54 L N 4.362 125.607 121.223 0.038 0.000 2.305 54 L HA 0.661 5.001 4.340 0.001 0.000 0.284 54 L C -0.937 176.091 176.870 0.262 0.000 1.013 54 L CA -0.675 54.266 54.840 0.168 0.000 0.819 54 L CB 1.453 43.670 42.059 0.263 0.000 1.227 54 L HN 0.641 nan 8.230 nan 0.000 0.417 55 V N 4.160 124.170 119.914 0.160 0.000 2.370 55 V HA 0.324 4.444 4.120 0.001 0.000 0.283 55 V C -0.411 175.685 176.094 0.004 0.000 1.023 55 V CA -0.703 61.625 62.300 0.048 0.000 0.857 55 V CB 1.404 33.159 31.823 -0.113 0.000 0.985 55 V HN 0.671 nan 8.190 nan 0.000 0.443 56 D N 4.956 125.298 120.400 -0.096 0.000 2.336 56 D HA 0.358 4.999 4.640 0.001 0.000 0.249 56 D C -0.269 175.973 176.300 -0.096 0.000 1.213 56 D CA 0.091 53.971 54.000 -0.201 0.000 0.870 56 D CB 0.688 41.087 40.800 -0.668 0.000 1.076 56 D HN 0.380 nan 8.370 nan 0.000 0.483 57 L N 4.605 125.784 121.223 -0.073 0.000 2.399 57 L HA 0.447 4.788 4.340 0.001 0.000 0.265 57 L C -1.889 174.944 176.870 -0.062 0.000 1.089 57 L CA -2.076 52.732 54.840 -0.053 0.000 0.802 57 L CB 0.986 42.974 42.059 -0.118 0.000 1.180 57 L HN 0.250 nan 8.230 nan 0.000 0.454 58 P HA 0.029 nan 4.420 nan 0.000 0.268 58 P C -0.144 177.097 177.300 -0.098 0.000 1.205 58 P CA -0.118 62.931 63.100 -0.086 0.000 0.771 58 P CB 0.510 32.132 31.700 -0.130 0.000 0.858 59 G N 1.451 110.191 108.800 -0.100 0.000 2.441 59 G HA2 0.429 4.389 3.960 0.001 0.000 0.243 59 G HA3 0.429 4.389 3.960 0.001 0.000 0.243 59 G C -0.540 174.261 174.900 -0.164 0.000 1.281 59 G CA 0.227 45.246 45.100 -0.135 0.000 0.854 59 G HN 0.514 nan 8.290 nan 0.000 0.560 60 T N 0.571 115.006 114.554 -0.198 0.000 2.932 60 T HA 0.346 4.696 4.350 0.001 0.000 0.318 60 T C 0.106 174.673 174.700 -0.221 0.000 1.265 60 T CA -0.546 61.450 62.100 -0.173 0.000 1.036 60 T CB 0.958 69.800 68.868 -0.042 0.000 1.209 60 T HN 0.357 nan 8.240 nan 0.000 0.484 61 Y N 1.860 122.197 120.300 0.063 0.000 2.519 61 Y HA 0.439 4.989 4.550 0.000 0.000 0.287 61 Y C 1.540 177.548 175.900 0.179 0.000 1.128 61 Y CA 0.251 58.404 58.100 0.089 0.000 1.282 61 Y CB 0.495 38.977 38.460 0.036 0.000 1.027 61 Y HN 0.506 nan 8.280 nan 0.000 0.551 62 S N -1.291 114.593 115.700 0.307 0.000 2.543 62 S HA 0.320 4.790 4.470 0.001 0.000 0.274 62 S C -0.139 174.629 174.600 0.280 0.000 1.149 62 S CA -0.700 57.737 58.200 0.395 0.000 0.866 62 S CB 0.362 63.797 63.200 0.391 0.000 1.111 62 S HN 0.135 nan 8.310 nan 0.000 0.457 63 L N 2.461 123.867 121.223 0.304 0.000 2.552 63 L HA 0.194 4.534 4.340 0.001 0.000 0.227 63 L C 1.098 178.151 176.870 0.304 0.000 1.146 63 L CA 0.809 55.799 54.840 0.249 0.000 0.858 63 L CB -0.378 41.819 42.059 0.230 0.000 0.969 63 L HN 0.848 nan 8.230 nan 0.000 0.451 64 T N -4.553 110.202 114.554 0.334 0.000 2.901 64 T HA 0.452 4.802 4.350 0.001 0.000 0.293 64 T C -0.406 174.437 174.700 0.238 0.000 1.084 64 T CA -0.615 61.661 62.100 0.295 0.000 1.008 64 T CB 2.735 71.747 68.868 0.240 0.000 1.170 64 T HN -0.149 nan 8.240 nan 0.000 0.509 65 T N 0.975 115.659 114.554 0.216 0.000 2.848 65 T HA 0.537 4.887 4.350 0.001 0.000 0.285 65 T C 0.536 175.270 174.700 0.058 0.000 0.995 65 T CA -0.946 61.237 62.100 0.137 0.000 0.970 65 T CB 0.527 69.495 68.868 0.166 0.000 0.976 65 T HN 0.807 nan 8.240 nan 0.000 0.441 66 I N 2.281 122.869 120.570 0.030 0.000 3.914 66 I HA 0.348 4.518 4.170 0.001 0.000 0.333 66 I C 0.956 177.064 176.117 -0.015 0.000 1.449 66 I CA -0.459 60.839 61.300 -0.004 0.000 1.135 66 I CB 0.060 38.061 38.000 0.002 0.000 1.073 66 I HN 0.455 nan 8.210 nan 0.000 0.401 67 S N 0.058 115.754 115.700 -0.007 0.000 3.037 67 S HA 0.453 4.924 4.470 0.001 0.000 0.173 67 S C 0.651 175.241 174.600 -0.017 0.000 0.681 67 S CA -0.179 58.014 58.200 -0.012 0.000 0.807 67 S CB 0.149 63.346 63.200 -0.006 0.000 0.789 67 S HN 0.325 nan 8.310 nan 0.000 0.637 68 S N 0.029 115.732 115.700 0.004 0.000 2.732 68 S HA 0.458 4.929 4.470 0.001 0.000 0.293 68 S C -1.300 173.331 174.600 0.052 0.000 1.159 68 S CA -0.681 57.522 58.200 0.005 0.000 0.847 68 S CB 1.457 64.663 63.200 0.009 0.000 1.169 68 S HN 0.582 nan 8.310 nan 0.000 0.501 69 Q N 1.751 121.592 119.800 0.068 0.000 2.485 69 Q HA -0.016 4.325 4.340 0.001 0.000 0.348 69 Q C 0.062 176.177 176.000 0.191 0.000 1.097 69 Q CA 0.507 56.414 55.803 0.173 0.000 1.079 69 Q CB 0.192 29.005 28.738 0.126 0.000 1.108 69 Q HN 0.750 nan 8.270 nan 0.000 0.400 70 T N 0.260 114.988 114.554 0.291 0.000 2.884 70 T HA 0.462 4.813 4.350 0.001 0.000 0.277 70 T C 0.103 174.840 174.700 0.062 0.000 0.976 70 T CA -0.452 61.746 62.100 0.163 0.000 0.956 70 T CB 1.183 70.156 68.868 0.176 0.000 1.113 70 T HN 0.666 nan 8.240 nan 0.000 0.554 71 S N 0.227 115.946 115.700 0.031 0.000 2.563 71 S HA 0.118 4.588 4.470 0.001 0.000 0.284 71 S C 1.458 176.022 174.600 -0.059 0.000 1.331 71 S CA -0.768 57.428 58.200 -0.006 0.000 1.047 71 S CB -0.209 62.990 63.200 -0.001 0.000 0.859 71 S HN 0.646 nan 8.310 nan 0.000 0.514 72 L N 0.834 122.019 121.223 -0.064 0.000 2.081 72 L HA -0.176 4.164 4.340 0.001 0.000 0.212 72 L C 2.182 178.968 176.870 -0.140 0.000 1.080 72 L CA 1.596 56.373 54.840 -0.104 0.000 0.754 72 L CB -0.702 41.313 42.059 -0.073 0.000 0.893 72 L HN 0.674 nan 8.230 nan 0.000 0.433 73 D N -0.182 120.154 120.400 -0.108 0.000 2.106 73 D HA -0.264 4.377 4.640 0.001 0.000 0.191 73 D C 2.018 178.233 176.300 -0.142 0.000 0.997 73 D CA 1.506 55.426 54.000 -0.132 0.000 0.834 73 D CB -0.132 40.619 40.800 -0.081 0.000 0.956 73 D HN 0.397 nan 8.370 nan 0.000 0.448 74 E N 0.299 120.447 120.200 -0.087 0.000 2.077 74 E HA -0.202 4.149 4.350 0.001 0.000 0.193 74 E C 2.053 178.602 176.600 -0.085 0.000 0.989 74 E CA 0.934 57.302 56.400 -0.054 0.000 0.800 74 E CB 0.099 29.807 29.700 0.012 0.000 0.746 74 E HN 0.326 nan 8.360 nan 0.000 0.452 75 Q N 0.007 119.718 119.800 -0.148 0.000 2.119 75 Q HA -0.140 4.201 4.340 0.001 0.000 0.201 75 Q C 2.299 178.219 176.000 -0.133 0.000 0.972 75 Q CA 1.295 56.995 55.803 -0.172 0.000 0.847 75 Q CB -0.032 28.535 28.738 -0.285 0.000 0.903 75 Q HN 0.399 nan 8.270 nan 0.000 0.433 76 I N 0.530 120.947 120.570 -0.255 0.000 2.226 76 I HA -0.270 3.900 4.170 0.001 0.000 0.245 76 I C 2.399 178.308 176.117 -0.346 0.000 1.100 76 I CA 0.953 61.990 61.300 -0.440 0.000 1.374 76 I CB -0.345 37.159 38.000 -0.827 0.000 1.057 76 I HN 0.162 nan 8.210 nan 0.000 0.413 77 A N -0.358 122.312 122.820 -0.251 0.000 1.877 77 A HA -0.274 4.047 4.320 0.001 0.000 0.216 77 A C 2.524 180.090 177.584 -0.029 0.000 1.186 77 A CA 1.836 53.788 52.037 -0.140 0.000 0.620 77 A CB -1.356 17.582 19.000 -0.103 0.000 0.822 77 A HN 0.591 nan 8.150 nan 0.000 0.443 78 C N -1.213 118.078 119.300 -0.015 0.000 2.413 78 C HA -0.158 4.302 4.460 0.001 0.000 0.276 78 C C 2.660 177.635 174.990 -0.024 0.000 1.236 78 C CA 1.655 60.671 59.018 -0.003 0.000 1.735 78 C CB -1.402 26.377 27.740 0.066 0.000 2.031 78 C HN 0.801 nan 8.230 nan 0.000 0.474 79 H N -2.149 116.917 119.070 -0.008 0.000 2.387 79 H HA -0.189 4.367 4.556 0.000 0.000 0.299 79 H C 2.017 177.356 175.328 0.018 0.000 1.090 79 H CA 2.468 58.554 56.048 0.063 0.000 1.332 79 H CB -0.473 29.352 29.762 0.106 0.000 1.386 79 H HN 0.692 nan 8.280 nan 0.000 0.516 80 Y N 0.157 120.474 120.300 0.029 0.000 2.163 80 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 80 Y C 2.156 178.022 175.900 -0.057 0.000 1.136 80 Y CA 1.539 59.653 58.100 0.024 0.000 1.147 80 Y CB -0.184 38.290 38.460 0.023 0.000 0.987 80 Y HN 0.222 nan 8.280 nan 0.000 0.509 81 I N 0.259 120.856 120.570 0.045 0.000 2.226 81 I HA -0.298 3.872 4.170 0.001 0.000 0.245 81 I C 2.233 178.221 176.117 -0.215 0.000 1.100 81 I CA 1.522 62.784 61.300 -0.064 0.000 1.374 81 I CB -1.226 36.734 38.000 -0.067 0.000 1.057 81 I HN 0.362 nan 8.210 nan 0.000 0.413 82 L N 0.544 121.598 121.223 -0.282 0.000 2.376 82 L HA -0.109 4.231 4.340 0.001 0.000 0.219 82 L C 2.593 179.286 176.870 -0.295 0.000 1.133 82 L CA 0.964 55.600 54.840 -0.339 0.000 0.816 82 L CB -0.511 41.224 42.059 -0.540 0.000 0.933 82 L HN 0.310 nan 8.230 nan 0.000 0.449 83 S N -0.021 115.482 115.700 -0.328 0.000 2.442 83 S HA -0.098 4.373 4.470 0.001 0.000 0.236 83 S C 1.748 176.212 174.600 -0.227 0.000 1.007 83 S CA 0.766 58.796 58.200 -0.283 0.000 0.965 83 S CB -0.417 62.605 63.200 -0.296 0.000 0.773 83 S HN 0.546 nan 8.310 nan 0.000 0.504 84 G N 1.188 109.841 108.800 -0.245 0.000 2.168 84 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 84 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 84 G C 0.343 175.126 174.900 -0.195 0.000 0.997 84 G CA 0.541 45.529 45.100 -0.185 0.000 0.708 84 G HN 0.535 nan 8.290 nan 0.000 0.520 85 D N 0.396 120.607 120.400 -0.315 0.000 2.144 85 D HA 0.199 4.840 4.640 0.001 0.000 0.200 85 D C 1.952 178.162 176.300 -0.150 0.000 0.978 85 D CA 1.449 55.301 54.000 -0.245 0.000 0.833 85 D CB -0.203 40.407 40.800 -0.318 0.000 0.961 85 D HN 0.929 nan 8.370 nan 0.000 0.470 86 A N 0.751 123.470 122.820 -0.169 0.000 2.354 86 A HA 0.129 4.450 4.320 0.001 0.000 0.269 86 A C 0.851 178.403 177.584 -0.053 0.000 1.109 86 A CA -0.382 51.646 52.037 -0.015 0.000 0.800 86 A CB 0.607 19.675 19.000 0.112 0.000 1.045 86 A HN -0.086 nan 8.150 nan 0.000 0.489 87 D N 0.093 120.453 120.400 -0.067 0.000 2.234 87 D HA 0.097 4.737 4.640 0.001 0.000 0.205 87 D C 0.571 176.792 176.300 -0.133 0.000 0.962 87 D CA 1.615 55.569 54.000 -0.076 0.000 0.855 87 D CB -0.071 40.663 40.800 -0.111 0.000 0.951 87 D HN 0.619 nan 8.370 nan 0.000 0.500 88 L N -3.068 118.037 121.223 -0.196 0.000 2.838 88 L HA 0.497 4.837 4.340 0.001 0.000 0.266 88 L C -1.750 175.062 176.870 -0.098 0.000 1.040 88 L CA -1.134 53.594 54.840 -0.187 0.000 0.906 88 L CB 1.731 43.539 42.059 -0.419 0.000 1.501 88 L HN -0.345 nan 8.230 nan 0.000 0.407 89 L N 1.505 122.694 121.223 -0.057 0.000 2.346 89 L HA 0.625 4.966 4.340 0.001 0.000 0.274 89 L C -0.826 176.037 176.870 -0.012 0.000 1.007 89 L CA -0.621 54.212 54.840 -0.012 0.000 0.818 89 L CB 2.258 44.316 42.059 -0.001 0.000 1.284 89 L HN 0.491 nan 8.230 nan 0.000 0.424 90 I N 2.267 122.844 120.570 0.012 0.000 2.330 90 I HA 0.213 4.384 4.170 0.001 0.000 0.289 90 I C -0.341 175.787 176.117 0.018 0.000 1.001 90 I CA -0.304 61.007 61.300 0.018 0.000 1.193 90 I CB 1.433 39.455 38.000 0.036 0.000 1.345 90 I HN 0.527 nan 8.210 nan 0.000 0.461 91 N N 6.745 125.451 118.700 0.010 0.000 2.439 91 N HA 0.259 4.999 4.740 0.001 0.000 0.249 91 N C -0.994 174.522 175.510 0.011 0.000 1.003 91 N CA -0.329 52.725 53.050 0.007 0.000 0.942 91 N CB 1.178 39.666 38.487 0.001 0.000 1.115 91 N HN 0.244 nan 8.380 nan 0.000 0.505 92 V N 3.913 123.833 119.914 0.011 0.000 2.432 92 V HA 0.329 4.449 4.120 0.001 0.000 0.271 92 V C 0.000 176.102 176.094 0.013 0.000 1.046 92 V CA -0.539 61.768 62.300 0.011 0.000 0.945 92 V CB 1.026 32.855 31.823 0.011 0.000 0.992 92 V HN 0.387 nan 8.190 nan 0.000 0.471 93 V N 3.861 123.785 119.914 0.017 0.000 2.531 93 V HA 0.330 4.451 4.120 0.001 0.000 0.301 93 V C -0.349 175.761 176.094 0.027 0.000 1.034 93 V CA -0.762 61.554 62.300 0.026 0.000 0.865 93 V CB 2.114 33.954 31.823 0.028 0.000 0.995 93 V HN 0.905 nan 8.190 nan 0.000 0.424 94 D N 3.906 124.327 120.400 0.035 0.000 2.338 94 D HA 0.309 4.949 4.640 0.001 0.000 0.255 94 D C 1.095 177.415 176.300 0.034 0.000 1.237 94 D CA 0.375 54.395 54.000 0.034 0.000 0.883 94 D CB 1.842 42.669 40.800 0.044 0.000 1.087 94 D HN 0.628 nan 8.370 nan 0.000 0.485 95 A N 3.243 126.078 122.820 0.025 0.000 2.024 95 A HA -0.178 4.143 4.320 0.001 0.000 0.220 95 A C 1.995 179.593 177.584 0.024 0.000 1.164 95 A CA 1.873 53.923 52.037 0.022 0.000 0.643 95 A CB -0.425 18.585 19.000 0.016 0.000 0.806 95 A HN 0.607 nan 8.150 nan 0.000 0.451 96 S N -1.357 114.359 115.700 0.026 0.000 2.593 96 S HA 0.100 4.571 4.470 0.001 0.000 0.217 96 S C 0.523 175.143 174.600 0.033 0.000 0.966 96 S CA 0.195 58.411 58.200 0.026 0.000 0.914 96 S CB -0.076 63.138 63.200 0.024 0.000 0.776 96 S HN 0.484 nan 8.310 nan 0.000 0.523 97 N N 0.874 119.598 118.700 0.041 0.000 2.646 97 N HA 0.240 4.980 4.740 0.001 0.000 0.296 97 N C 0.180 175.726 175.510 0.059 0.000 1.886 97 N CA -0.098 52.984 53.050 0.052 0.000 0.855 97 N CB 1.185 39.711 38.487 0.065 0.000 1.336 97 N HN 0.198 nan 8.380 nan 0.000 0.496 98 L N 1.261 122.512 121.223 0.047 0.000 2.017 98 L HA -0.058 4.283 4.340 0.001 0.000 0.208 98 L C 2.266 179.171 176.870 0.059 0.000 1.073 98 L CA 2.095 56.963 54.840 0.047 0.000 0.745 98 L CB -0.209 41.869 42.059 0.032 0.000 0.894 98 L HN 0.320 nan 8.230 nan 0.000 0.432 99 E N -0.593 119.640 120.200 0.056 0.000 2.051 99 E HA -0.307 4.043 4.350 0.001 0.000 0.192 99 E C 2.452 179.114 176.600 0.104 0.000 0.991 99 E CA 1.411 57.851 56.400 0.066 0.000 0.799 99 E CB -0.231 29.502 29.700 0.055 0.000 0.748 99 E HN 0.465 nan 8.360 nan 0.000 0.449 100 R N 0.351 120.912 120.500 0.102 0.000 2.083 100 R HA -0.130 4.211 4.340 0.001 0.000 0.237 100 R C 2.041 178.452 176.300 0.184 0.000 1.137 100 R CA 1.902 58.078 56.100 0.126 0.000 0.951 100 R CB -0.248 30.110 30.300 0.097 0.000 0.851 100 R HN 0.274 nan 8.270 nan 0.000 0.434 101 N N 0.370 119.164 118.700 0.156 0.000 2.309 101 N HA -0.128 4.613 4.740 0.001 0.000 0.182 101 N C 1.639 177.236 175.510 0.144 0.000 1.018 101 N CA 0.928 54.070 53.050 0.154 0.000 0.876 101 N CB 0.014 38.562 38.487 0.102 0.000 0.972 101 N HN 0.301 nan 8.380 nan 0.000 0.434 102 L N 0.083 121.383 121.223 0.128 0.000 2.551 102 L HA -0.113 4.227 4.340 0.001 0.000 0.228 102 L C 2.106 179.047 176.870 0.119 0.000 1.153 102 L CA 0.331 55.229 54.840 0.096 0.000 0.851 102 L CB -0.366 41.732 42.059 0.064 0.000 0.959 102 L HN 0.203 nan 8.230 nan 0.000 0.451 103 Y N 0.653 121.009 120.300 0.093 0.000 2.145 103 Y HA -0.305 4.245 4.550 0.000 0.000 0.286 103 Y C 2.332 178.304 175.900 0.119 0.000 1.145 103 Y CA 1.730 59.899 58.100 0.115 0.000 1.148 103 Y CB 0.017 38.556 38.460 0.133 0.000 0.981 103 Y HN 0.106 nan 8.280 nan 0.000 0.507 104 L N -0.084 121.277 121.223 0.230 0.000 2.017 104 L HA -0.168 4.172 4.340 0.001 0.000 0.208 104 L C 2.196 179.065 176.870 -0.002 0.000 1.073 104 L CA 2.633 57.545 54.840 0.121 0.000 0.745 104 L CB -1.299 40.846 42.059 0.142 0.000 0.894 104 L HN 0.291 nan 8.230 nan 0.000 0.432 105 T N 0.405 114.966 114.554 0.011 0.000 2.665 105 T HA -0.253 4.098 4.350 0.001 0.000 0.268 105 T C 1.972 176.638 174.700 -0.057 0.000 1.035 105 T CA 1.802 63.891 62.100 -0.018 0.000 1.151 105 T CB -0.549 68.322 68.868 0.005 0.000 0.862 105 T HN 0.357 nan 8.240 nan 0.000 0.438 106 L N 0.853 122.032 121.223 -0.073 0.000 2.042 106 L HA -0.224 4.116 4.340 0.001 0.000 0.210 106 L C 2.653 179.461 176.870 -0.104 0.000 1.076 106 L CA 1.803 56.592 54.840 -0.086 0.000 0.749 106 L CB -0.536 41.456 42.059 -0.112 0.000 0.893 106 L HN 0.441 nan 8.230 nan 0.000 0.432 107 Q N -0.366 119.344 119.800 -0.150 0.000 2.061 107 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 107 Q C 2.269 178.048 176.000 -0.367 0.000 0.984 107 Q CA 1.658 57.363 55.803 -0.163 0.000 0.846 107 Q CB -0.180 28.522 28.738 -0.061 0.000 0.902 107 Q HN 0.553 nan 8.270 nan 0.000 0.421 108 L N 0.211 121.287 121.223 -0.245 0.000 2.046 108 L HA -0.193 4.147 4.340 0.001 0.000 0.208 108 L C 2.334 179.081 176.870 -0.204 0.000 1.077 108 L CA 0.932 55.630 54.840 -0.237 0.000 0.747 108 L CB -0.475 41.504 42.059 -0.133 0.000 0.896 108 L HN 0.241 nan 8.230 nan 0.000 0.432 109 L N -0.548 120.592 121.223 -0.138 0.000 2.093 109 L HA -0.156 4.184 4.340 0.001 0.000 0.208 109 L C 2.519 179.335 176.870 -0.091 0.000 1.085 109 L CA 1.126 55.913 54.840 -0.090 0.000 0.755 109 L CB -0.469 41.561 42.059 -0.048 0.000 0.904 109 L HN 0.277 nan 8.230 nan 0.000 0.435 110 E N -0.106 120.031 120.200 -0.106 0.000 2.150 110 E HA -0.188 4.162 4.350 0.001 0.000 0.193 110 E C 2.030 178.538 176.600 -0.153 0.000 0.985 110 E CA 0.679 57.055 56.400 -0.039 0.000 0.814 110 E CB 0.057 29.842 29.700 0.143 0.000 0.752 110 E HN 0.256 nan 8.360 nan 0.000 0.466 111 L N -0.361 120.629 121.223 -0.389 0.000 2.291 111 L HA 0.012 4.353 4.340 0.001 0.000 0.214 111 L C 1.631 178.388 176.870 -0.187 0.000 1.120 111 L CA 1.643 56.255 54.840 -0.381 0.000 0.799 111 L CB -0.946 40.770 42.059 -0.571 0.000 0.925 111 L HN 0.307 nan 8.230 nan 0.000 0.446 112 G N -0.198 108.519 108.800 -0.138 0.000 2.143 112 G HA2 -0.290 3.670 3.960 0.001 0.000 0.248 112 G HA3 -0.290 3.670 3.960 0.001 0.000 0.248 112 G C 0.469 175.327 174.900 -0.070 0.000 0.991 112 G CA 0.216 45.271 45.100 -0.077 0.000 0.689 112 G HN 0.342 nan 8.290 nan 0.000 0.522 113 I N 1.724 122.234 120.570 -0.099 0.000 2.556 113 I HA 0.217 4.387 4.170 0.001 0.000 0.284 113 I C -1.694 174.404 176.117 -0.031 0.000 1.114 113 I CA -2.032 59.223 61.300 -0.075 0.000 1.418 113 I CB 0.887 38.822 38.000 -0.108 0.000 1.394 113 I HN -0.115 nan 8.210 nan 0.000 0.552 114 P HA -0.005 nan 4.420 nan 0.000 0.267 114 P C -0.823 176.494 177.300 0.029 0.000 1.209 114 P CA -0.124 63.014 63.100 0.064 0.000 0.763 114 P CB 0.459 32.271 31.700 0.187 0.000 0.816 115 C N 5.200 124.517 119.300 0.029 0.000 2.712 115 C HA 0.661 5.122 4.460 0.001 0.000 0.308 115 C C -0.837 174.167 174.990 0.024 0.000 1.201 115 C CA -0.623 58.399 59.018 0.007 0.000 1.554 115 C CB 0.310 28.044 27.740 -0.010 0.000 2.117 115 C HN 0.475 nan 8.230 nan 0.000 0.480 116 I N 4.973 125.552 120.570 0.014 0.000 2.418 116 I HA 0.337 4.507 4.170 0.001 0.000 0.287 116 I C -0.317 175.809 176.117 0.014 0.000 1.008 116 I CA -0.517 60.797 61.300 0.022 0.000 1.104 116 I CB 1.855 39.872 38.000 0.028 0.000 1.264 116 I HN 0.319 nan 8.210 nan 0.000 0.438 117 V N 5.894 125.817 119.914 0.014 0.000 2.455 117 V HA 0.357 4.477 4.120 0.001 0.000 0.273 117 V C 0.639 176.740 176.094 0.012 0.000 1.045 117 V CA -0.313 61.994 62.300 0.012 0.000 0.976 117 V CB 1.063 32.893 31.823 0.012 0.000 0.993 117 V HN 0.812 nan 8.190 nan 0.000 0.475 118 A N 6.911 129.737 122.820 0.011 0.000 2.280 118 A HA 0.628 4.948 4.320 0.001 0.000 0.320 118 A C -0.458 177.131 177.584 0.008 0.000 1.366 118 A CA -0.437 51.604 52.037 0.007 0.000 0.938 118 A CB 0.188 19.190 19.000 0.004 0.000 1.157 118 A HN 0.824 nan 8.150 nan 0.000 0.536 119 L N 4.317 125.544 121.223 0.008 0.000 2.261 119 L HA 0.264 4.604 4.340 0.001 0.000 0.289 119 L C 0.010 176.885 176.870 0.007 0.000 1.059 119 L CA -0.514 54.332 54.840 0.010 0.000 0.816 119 L CB 0.511 42.576 42.059 0.010 0.000 1.191 119 L HN 0.978 nan 8.230 nan 0.000 0.431 120 N N 4.738 123.443 118.700 0.010 0.000 3.002 120 N HA 0.430 5.170 4.740 0.001 0.000 0.331 120 N C 0.130 175.646 175.510 0.011 0.000 1.384 120 N CA -0.708 52.346 53.050 0.007 0.000 0.780 120 N CB 0.840 39.331 38.487 0.006 0.000 1.492 120 N HN 0.405 nan 8.380 nan 0.000 0.608 121 M N -0.810 118.796 119.600 0.009 0.000 2.576 121 M HA -0.161 4.320 4.480 0.001 0.000 0.200 121 M C 0.414 176.720 176.300 0.010 0.000 0.487 121 M CA 0.315 55.622 55.300 0.011 0.000 0.553 121 M CB -2.582 30.028 32.600 0.016 0.000 2.042 121 M HN 0.658 nan 8.290 nan 0.000 0.758 122 L N 0.403 121.630 121.223 0.007 0.000 2.127 122 L HA -0.218 4.122 4.340 0.001 0.000 0.211 122 L C 2.393 179.267 176.870 0.006 0.000 1.089 122 L CA 2.131 56.975 54.840 0.007 0.000 0.757 122 L CB -0.646 41.416 42.059 0.004 0.000 0.899 122 L HN 0.515 nan 8.230 nan 0.000 0.434 123 D N 0.622 121.026 120.400 0.006 0.000 2.144 123 D HA -0.202 4.438 4.640 0.001 0.000 0.200 123 D C 2.049 178.353 176.300 0.007 0.000 0.978 123 D CA 1.301 55.304 54.000 0.005 0.000 0.833 123 D CB -0.432 40.371 40.800 0.004 0.000 0.961 123 D HN 0.379 nan 8.370 nan 0.000 0.470 124 I N 1.305 121.880 120.570 0.009 0.000 2.202 124 I HA -0.195 3.975 4.170 0.001 0.000 0.242 124 I C 2.827 178.951 176.117 0.011 0.000 1.091 124 I CA 1.131 62.438 61.300 0.011 0.000 1.368 124 I CB -0.438 37.571 38.000 0.014 0.000 1.058 124 I HN 0.017 nan 8.210 nan 0.000 0.410 125 A N 0.460 123.287 122.820 0.012 0.000 1.917 125 A HA -0.313 4.007 4.320 0.001 0.000 0.219 125 A C 2.313 179.903 177.584 0.009 0.000 1.182 125 A CA 2.302 54.346 52.037 0.012 0.000 0.633 125 A CB -0.747 18.261 19.000 0.012 0.000 0.819 125 A HN 0.548 nan 8.150 nan 0.000 0.448 126 E N -0.180 120.025 120.200 0.008 0.000 2.072 126 E HA -0.190 4.161 4.350 0.001 0.000 0.191 126 E C 1.907 178.511 176.600 0.006 0.000 0.985 126 E CA 1.309 57.713 56.400 0.006 0.000 0.801 126 E CB -0.118 29.585 29.700 0.005 0.000 0.750 126 E HN 0.612 nan 8.360 nan 0.000 0.452 127 K N -0.173 120.231 120.400 0.007 0.000 2.209 127 K HA -0.102 4.218 4.320 0.001 0.000 0.204 127 K C 1.723 178.327 176.600 0.007 0.000 1.048 127 K CA 0.753 57.044 56.287 0.007 0.000 0.940 127 K CB 0.118 32.622 32.500 0.007 0.000 0.729 127 K HN 0.155 nan 8.250 nan 0.000 0.451 128 Q N 0.565 120.370 119.800 0.009 0.000 2.320 128 Q HA 0.055 4.395 4.340 0.001 0.000 0.201 128 Q C -0.325 175.680 176.000 0.008 0.000 0.910 128 Q CA 0.066 55.875 55.803 0.009 0.000 0.946 128 Q CB 0.158 28.903 28.738 0.011 0.000 1.062 128 Q HN 0.259 nan 8.270 nan 0.000 0.503 129 N N 0.660 119.364 118.700 0.007 0.000 2.710 129 N HA -0.218 4.523 4.740 0.001 0.000 0.249 129 N C -0.583 174.931 175.510 0.007 0.000 1.059 129 N CA 0.672 53.726 53.050 0.006 0.000 0.720 129 N CB -1.558 36.932 38.487 0.006 0.000 0.983 129 N HN 0.382 nan 8.380 nan 0.000 0.544 130 I N 1.022 121.597 120.570 0.008 0.000 2.325 130 I HA 0.147 4.318 4.170 0.001 0.000 0.291 130 I C 0.821 176.943 176.117 0.008 0.000 1.019 130 I CA -0.139 61.166 61.300 0.009 0.000 1.302 130 I CB 0.755 38.762 38.000 0.011 0.000 1.401 130 I HN -0.164 nan 8.210 nan 0.000 0.485 131 R N 6.848 127.352 120.500 0.006 0.000 2.445 131 R HA 0.692 5.032 4.340 0.001 0.000 0.308 131 R C -1.021 175.282 176.300 0.005 0.000 0.961 131 R CA -0.714 55.389 56.100 0.005 0.000 0.862 131 R CB 2.085 32.388 30.300 0.004 0.000 1.144 131 R HN 0.530 nan 8.270 nan 0.000 0.447 132 I N 2.149 122.722 120.570 0.005 0.000 2.406 132 I HA 0.187 4.357 4.170 0.001 0.000 0.290 132 I C -0.091 176.029 176.117 0.004 0.000 0.999 132 I CA -0.690 60.613 61.300 0.005 0.000 1.124 132 I CB 2.163 40.167 38.000 0.007 0.000 1.289 132 I HN 0.445 nan 8.210 nan 0.000 0.441 133 E N 6.380 126.581 120.200 0.002 0.000 2.003 133 E HA 0.126 4.476 4.350 0.001 0.000 0.279 133 E C 0.622 177.224 176.600 0.003 0.000 1.132 133 E CA -0.321 56.080 56.400 0.002 0.000 0.888 133 E CB 0.858 30.558 29.700 0.000 0.000 1.056 133 E HN 0.486 nan 8.360 nan 0.000 0.399 134 I N 2.121 122.693 120.570 0.004 0.000 2.226 134 I HA -0.221 3.950 4.170 0.001 0.000 0.245 134 I C 1.410 177.530 176.117 0.005 0.000 1.100 134 I CA 1.302 62.605 61.300 0.005 0.000 1.374 134 I CB -0.601 37.403 38.000 0.006 0.000 1.057 134 I HN 0.429 nan 8.210 nan 0.000 0.413 135 D N 0.760 121.163 120.400 0.004 0.000 2.224 135 D HA 0.000 4.641 4.640 0.001 0.000 0.205 135 D C 2.261 178.563 176.300 0.003 0.000 0.965 135 D CA 1.140 55.143 54.000 0.004 0.000 0.852 135 D CB 0.102 40.904 40.800 0.004 0.000 0.947 135 D HN 0.263 nan 8.370 nan 0.000 0.494 136 A N 0.357 123.178 122.820 0.001 0.000 1.898 136 A HA -0.118 4.202 4.320 0.001 0.000 0.216 136 A C 2.048 179.632 177.584 -0.001 0.000 1.181 136 A CA 0.861 52.898 52.037 -0.001 0.000 0.620 136 A CB -0.696 18.302 19.000 -0.003 0.000 0.819 136 A HN 0.256 nan 8.150 nan 0.000 0.442 137 L N -0.049 121.174 121.223 0.000 0.000 2.012 137 L HA -0.128 4.212 4.340 0.001 0.000 0.210 137 L C 2.650 179.521 176.870 0.002 0.000 1.073 137 L CA 2.606 57.446 54.840 0.001 0.000 0.748 137 L CB -0.885 41.176 42.059 0.003 0.000 0.891 137 L HN 0.369 nan 8.230 nan 0.000 0.431 138 S N -0.928 114.775 115.700 0.005 0.000 2.370 138 S HA -0.206 4.264 4.470 0.001 0.000 0.226 138 S C 2.143 176.746 174.600 0.005 0.000 1.033 138 S CA 1.343 59.547 58.200 0.007 0.000 1.011 138 S CB -0.486 62.719 63.200 0.009 0.000 0.852 138 S HN 0.639 nan 8.310 nan 0.000 0.457 139 A N 1.214 124.036 122.820 0.003 0.000 1.933 139 A HA -0.024 4.296 4.320 0.001 0.000 0.218 139 A C 2.263 179.848 177.584 0.001 0.000 1.175 139 A CA 1.339 53.377 52.037 0.002 0.000 0.628 139 A CB -0.496 18.504 19.000 0.001 0.000 0.814 139 A HN 0.614 nan 8.150 nan 0.000 0.444 140 R N -0.861 119.638 120.500 -0.001 0.000 2.119 140 R HA 0.167 4.508 4.340 0.001 0.000 0.222 140 R C 1.762 178.061 176.300 -0.002 0.000 1.088 140 R CA 0.876 56.974 56.100 -0.004 0.000 0.984 140 R CB -0.222 30.073 30.300 -0.008 0.000 0.884 140 R HN 0.484 nan 8.270 nan 0.000 0.447 141 L N -1.059 120.164 121.223 -0.001 0.000 2.307 141 L HA 0.165 4.505 4.340 0.001 0.000 0.211 141 L C 1.255 178.125 176.870 0.000 0.000 1.099 141 L CA 0.652 55.491 54.840 -0.001 0.000 0.816 141 L CB -0.071 41.987 42.059 -0.000 0.000 0.952 141 L HN 0.436 nan 8.230 nan 0.000 0.455 142 G N 0.550 109.352 108.800 0.003 0.000 2.147 142 G HA2 -0.289 3.671 3.960 0.001 0.000 0.244 142 G HA3 -0.289 3.671 3.960 0.001 0.000 0.244 142 G C 0.151 175.056 174.900 0.009 0.000 1.005 142 G CA 0.215 45.318 45.100 0.005 0.000 0.713 142 G HN 0.504 nan 8.290 nan 0.000 0.515 143 C N -2.977 116.329 119.300 0.010 0.000 3.080 143 C HA 0.917 5.377 4.460 0.001 0.000 0.307 143 C C -2.546 172.456 174.990 0.020 0.000 1.311 143 C CA -2.479 56.550 59.018 0.018 0.000 1.533 143 C CB 1.584 29.334 27.740 0.016 0.000 1.970 143 C HN 0.149 nan 8.230 nan 0.000 0.467 144 P HA 0.325 nan 4.420 nan 0.000 0.268 144 P C -0.841 176.472 177.300 0.022 0.000 1.205 144 P CA 0.071 63.187 63.100 0.028 0.000 0.771 144 P CB 0.516 32.240 31.700 0.040 0.000 0.858 145 V N 5.219 125.144 119.914 0.018 0.000 2.407 145 V HA 0.306 4.427 4.120 0.001 0.000 0.291 145 V C -0.150 175.952 176.094 0.014 0.000 1.018 145 V CA -0.448 61.861 62.300 0.014 0.000 0.842 145 V CB 1.403 33.233 31.823 0.011 0.000 0.996 145 V HN 0.362 nan 8.190 nan 0.000 0.426 146 I N 6.822 127.400 120.570 0.013 0.000 2.354 146 I HA 0.425 4.595 4.170 0.001 0.000 0.286 146 I C -2.521 173.600 176.117 0.005 0.000 1.007 146 I CA -2.934 58.372 61.300 0.010 0.000 1.167 146 I CB 1.569 39.576 38.000 0.011 0.000 1.320 146 I HN 0.356 nan 8.210 nan 0.000 0.458 147 P HA 0.197 nan 4.420 nan 0.000 0.271 147 P C -0.170 177.129 177.300 -0.003 0.000 1.220 147 P CA -0.169 62.932 63.100 0.002 0.000 0.768 147 P CB 0.597 32.299 31.700 0.003 0.000 0.848 148 L N 3.712 124.932 121.223 -0.004 0.000 2.422 148 L HA 0.182 4.522 4.340 0.001 0.000 0.256 148 L C -0.142 176.722 176.870 -0.010 0.000 1.202 148 L CA -0.673 54.161 54.840 -0.011 0.000 1.119 148 L CB 0.048 42.099 42.059 -0.013 0.000 1.383 148 L HN 0.111 nan 8.230 nan 0.000 0.411 149 V N 1.125 121.034 119.914 -0.009 0.000 2.470 149 V HA -0.027 4.093 4.120 0.001 0.000 0.276 149 V C 1.366 177.452 176.094 -0.012 0.000 1.040 149 V CA 0.420 62.715 62.300 -0.008 0.000 1.008 149 V CB 1.486 33.306 31.823 -0.006 0.000 0.990 149 V HN 0.724 nan 8.190 nan 0.000 0.477 150 S N 3.351 119.044 115.700 -0.011 0.000 2.387 150 S HA -0.083 4.387 4.470 0.001 0.000 0.226 150 S C 1.120 175.713 174.600 -0.013 0.000 1.026 150 S CA 0.873 59.065 58.200 -0.014 0.000 0.972 150 S CB -0.113 63.080 63.200 -0.011 0.000 0.814 150 S HN 0.920 nan 8.310 nan 0.000 0.477 151 T N 4.154 118.702 114.554 -0.009 0.000 2.765 151 T HA -0.005 4.346 4.350 0.001 0.000 0.275 151 T C 0.481 175.175 174.700 -0.009 0.000 1.007 151 T CA 0.138 62.233 62.100 -0.008 0.000 1.175 151 T CB -0.058 68.807 68.868 -0.005 0.000 0.993 151 T HN 0.355 nan 8.240 nan 0.000 0.510 152 R N 1.676 122.170 120.500 -0.009 0.000 3.847 152 R HA -0.238 4.102 4.340 0.001 0.000 0.304 152 R C 1.330 177.622 176.300 -0.014 0.000 1.203 152 R CA 1.023 57.117 56.100 -0.010 0.000 0.835 152 R CB -2.659 27.636 30.300 -0.008 0.000 1.253 152 R HN 1.456 nan 8.270 nan 0.000 0.516 153 G N 0.715 109.504 108.800 -0.018 0.000 2.233 153 G HA2 -0.441 3.519 3.960 0.001 0.000 0.270 153 G HA3 -0.441 3.519 3.960 0.001 0.000 0.270 153 G C 1.122 176.007 174.900 -0.024 0.000 1.011 153 G CA 1.137 46.221 45.100 -0.025 0.000 0.762 153 G HN 0.710 nan 8.290 nan 0.000 0.511 154 R N -0.494 119.996 120.500 -0.017 0.000 2.189 154 R HA 0.069 4.409 4.340 0.001 0.000 0.223 154 R C 2.456 178.746 176.300 -0.016 0.000 1.092 154 R CA 1.546 57.638 56.100 -0.014 0.000 0.989 154 R CB -0.679 29.616 30.300 -0.008 0.000 0.876 154 R HN 0.471 nan 8.270 nan 0.000 0.457 155 G N 1.964 110.752 108.800 -0.021 0.000 2.404 155 G HA2 -0.168 3.792 3.960 0.001 0.000 0.215 155 G HA3 -0.168 3.792 3.960 0.001 0.000 0.215 155 G C 1.528 176.407 174.900 -0.036 0.000 1.174 155 G CA 0.668 45.754 45.100 -0.024 0.000 0.780 155 G HN 0.219 nan 8.290 nan 0.000 0.537 156 I N 1.342 121.880 120.570 -0.053 0.000 2.315 156 I HA -0.124 4.046 4.170 0.001 0.000 0.248 156 I C 2.965 179.045 176.117 -0.061 0.000 1.117 156 I CA 1.545 62.795 61.300 -0.084 0.000 1.404 156 I CB -0.242 37.685 38.000 -0.122 0.000 1.071 156 I HN 0.497 nan 8.210 nan 0.000 0.419 157 E N 1.882 122.060 120.200 -0.037 0.000 2.106 157 E HA -0.196 4.154 4.350 0.001 0.000 0.192 157 E C 2.172 178.773 176.600 0.001 0.000 0.984 157 E CA 1.252 57.644 56.400 -0.014 0.000 0.806 157 E CB -0.217 29.478 29.700 -0.009 0.000 0.750 157 E HN 0.390 nan 8.360 nan 0.000 0.458 158 A N 1.506 124.325 122.820 -0.002 0.000 1.933 158 A HA -0.119 4.202 4.320 0.001 0.000 0.218 158 A C 2.219 179.812 177.584 0.015 0.000 1.175 158 A CA 1.321 53.362 52.037 0.008 0.000 0.628 158 A CB -0.594 18.409 19.000 0.005 0.000 0.814 158 A HN 0.352 nan 8.150 nan 0.000 0.444 159 L N -0.237 120.987 121.223 0.001 0.000 2.056 159 L HA -0.079 4.261 4.340 0.001 0.000 0.207 159 L C 2.156 179.050 176.870 0.040 0.000 1.078 159 L CA 2.079 56.924 54.840 0.008 0.000 0.749 159 L CB -0.464 41.578 42.059 -0.028 0.000 0.901 159 L HN 0.307 nan 8.230 nan 0.000 0.433 160 K N -0.961 119.461 120.400 0.037 0.000 2.148 160 K HA -0.153 4.167 4.320 0.001 0.000 0.204 160 K C 1.995 178.659 176.600 0.107 0.000 1.050 160 K CA 1.299 57.645 56.287 0.099 0.000 0.942 160 K CB -0.352 32.200 32.500 0.086 0.000 0.724 160 K HN 0.223 nan 8.250 nan 0.000 0.446 161 L N 1.253 122.520 121.223 0.072 0.000 2.046 161 L HA -0.133 4.207 4.340 0.001 0.000 0.208 161 L C 2.211 179.134 176.870 0.087 0.000 1.077 161 L CA 1.775 56.657 54.840 0.071 0.000 0.747 161 L CB -0.718 41.369 42.059 0.047 0.000 0.896 161 L HN 0.105 nan 8.230 nan 0.000 0.432 162 A N -0.365 122.503 122.820 0.080 0.000 1.902 162 A HA -0.197 4.123 4.320 0.001 0.000 0.217 162 A C 2.281 179.947 177.584 0.137 0.000 1.181 162 A CA 2.067 54.159 52.037 0.091 0.000 0.623 162 A CB -0.874 18.167 19.000 0.068 0.000 0.818 162 A HN 0.508 nan 8.150 nan 0.000 0.443 163 I N -0.079 120.572 120.570 0.135 0.000 2.163 163 I HA -0.258 3.912 4.170 0.001 0.000 0.243 163 I C 1.642 177.913 176.117 0.257 0.000 1.085 163 I CA 1.619 63.007 61.300 0.147 0.000 1.347 163 I CB -0.440 37.643 38.000 0.138 0.000 1.044 163 I HN 0.223 nan 8.210 nan 0.000 0.408 164 D N 0.573 121.123 120.400 0.250 0.000 2.310 164 D HA -0.094 4.547 4.640 0.001 0.000 0.212 164 D C 1.828 178.265 176.300 0.229 0.000 0.965 164 D CA 0.938 55.111 54.000 0.288 0.000 0.879 164 D CB -0.068 40.838 40.800 0.177 0.000 0.921 164 D HN 0.328 nan 8.370 nan 0.000 0.510 165 R N -0.140 120.470 120.500 0.183 0.000 2.468 165 R HA 0.089 4.430 4.340 0.001 0.000 0.280 165 R C 0.065 176.425 176.300 0.100 0.000 0.963 165 R CA -0.436 55.731 56.100 0.111 0.000 1.083 165 R CB 0.186 30.533 30.300 0.077 0.000 1.200 165 R HN 0.225 nan 8.270 nan 0.000 0.541 166 Y N 1.860 122.184 120.300 0.041 0.000 2.480 166 Y HA 0.188 4.738 4.550 0.001 0.000 0.338 166 Y C 0.026 175.933 175.900 0.011 0.000 1.220 166 Y CA -0.776 57.334 58.100 0.017 0.000 1.430 166 Y CB 0.574 39.033 38.460 -0.001 0.000 1.311 166 Y HN -0.088 nan 8.280 nan 0.000 0.575 167 K N 2.000 122.304 120.400 -0.160 0.000 2.499 167 K HA 0.813 5.134 4.320 0.001 0.000 0.284 167 K C -1.459 175.116 176.600 -0.042 0.000 1.039 167 K CA -0.822 55.311 56.287 -0.257 0.000 0.873 167 K CB 0.761 33.159 32.500 -0.170 0.000 1.545 167 K HN 0.896 nan 8.250 nan 0.000 0.402 168 A N 1.549 124.340 122.820 -0.049 0.000 2.531 168 A HA 0.141 4.461 4.320 0.001 0.000 0.236 168 A C -0.203 177.388 177.584 0.012 0.000 1.062 168 A CA -0.256 51.782 52.037 0.000 0.000 0.760 168 A CB -0.552 18.438 19.000 -0.015 0.000 0.995 168 A HN 0.630 nan 8.150 nan 0.000 0.501 169 N N 1.887 120.600 118.700 0.021 0.000 2.329 169 N HA 0.004 4.745 4.740 0.001 0.000 0.237 169 N C 0.075 175.588 175.510 0.005 0.000 1.258 169 N CA 0.252 53.310 53.050 0.014 0.000 0.866 169 N CB 0.294 38.784 38.487 0.006 0.000 1.102 169 N HN 0.615 nan 8.380 nan 0.000 0.440 170 E N 0.857 121.060 120.200 0.005 0.000 2.384 170 E HA -0.056 4.294 4.350 0.001 0.000 0.266 170 E C -0.025 176.578 176.600 0.005 0.000 1.012 170 E CA -0.063 56.340 56.400 0.004 0.000 0.901 170 E CB 0.380 30.083 29.700 0.004 0.000 0.967 170 E HN 0.340 nan 8.360 nan 0.000 0.435 171 N N 2.984 121.687 118.700 0.006 0.000 3.124 171 N HA 0.040 4.780 4.740 0.001 0.000 0.284 171 N C -0.661 174.858 175.510 0.014 0.000 1.209 171 N CA -0.237 52.818 53.050 0.009 0.000 1.149 171 N CB -0.218 38.275 38.487 0.009 0.000 1.434 171 N HN 0.236 nan 8.380 nan 0.000 0.529 172 V N -0.965 118.958 119.914 0.014 0.000 3.036 172 V HA 0.449 4.569 4.120 0.001 0.000 0.308 172 V C 0.478 176.587 176.094 0.025 0.000 1.070 172 V CA -0.939 61.371 62.300 0.016 0.000 1.056 172 V CB 0.946 32.776 31.823 0.011 0.000 1.084 172 V HN 0.309 nan 8.190 nan 0.000 0.471 173 E N 1.701 121.918 120.200 0.029 0.000 2.324 173 E HA 0.304 4.655 4.350 0.001 0.000 0.271 173 E C -0.116 176.501 176.600 0.028 0.000 1.028 173 E CA -0.018 56.407 56.400 0.041 0.000 0.890 173 E CB 1.248 30.982 29.700 0.056 0.000 1.004 173 E HN 0.613 nan 8.360 nan 0.000 0.431 174 L N 2.094 123.335 121.223 0.030 0.000 3.211 174 L HA 0.235 4.575 4.340 0.001 0.000 0.175 174 L C 0.177 177.035 176.870 -0.019 0.000 1.378 174 L CA -0.273 54.573 54.840 0.010 0.000 0.987 174 L CB 0.025 42.097 42.059 0.022 0.000 1.457 174 L HN 0.257 nan 8.230 nan 0.000 0.628 175 V N -0.577 119.303 119.914 -0.057 0.000 2.567 175 V HA 0.147 4.268 4.120 0.001 0.000 0.289 175 V C -0.844 175.082 176.094 -0.281 0.000 1.049 175 V CA -0.405 61.749 62.300 -0.243 0.000 0.969 175 V CB 1.124 32.652 31.823 -0.492 0.000 0.995 175 V HN 0.320 nan 8.190 nan 0.000 0.471 176 H N 3.425 122.281 119.070 -0.357 0.000 2.643 176 H HA 0.462 5.019 4.556 0.000 0.000 0.259 176 H C -0.907 174.296 175.328 -0.208 0.000 1.298 176 H CA -0.394 55.538 56.048 -0.194 0.000 1.301 176 H CB -0.034 29.677 29.762 -0.085 0.000 1.422 176 H HN 0.580 nan 8.280 nan 0.000 0.521 177 Y N 2.086 122.297 120.300 -0.149 0.000 2.336 177 Y HA 0.336 4.886 4.550 0.001 0.000 0.331 177 Y C 1.048 176.877 175.900 -0.118 0.000 1.211 177 Y CA -0.347 57.708 58.100 -0.075 0.000 1.346 177 Y CB 0.738 39.164 38.460 -0.058 0.000 1.271 177 Y HN 0.648 nan 8.280 nan 0.000 0.538 178 A N 2.268 125.178 122.820 0.151 0.000 2.483 178 A HA -0.015 4.305 4.320 0.001 0.000 0.238 178 A C 1.325 178.926 177.584 0.029 0.000 1.070 178 A CA -0.469 51.614 52.037 0.075 0.000 0.770 178 A CB 0.357 19.383 19.000 0.044 0.000 1.008 178 A HN 0.930 nan 8.150 nan 0.000 0.497 179 Q N 1.594 121.399 119.800 0.009 0.000 2.077 179 Q HA -0.123 4.217 4.340 0.001 0.000 0.206 179 Q C -0.839 175.151 176.000 -0.017 0.000 0.989 179 Q CA 3.006 58.806 55.803 -0.005 0.000 0.853 179 Q CB -1.079 27.661 28.738 0.004 0.000 0.907 179 Q HN 0.684 nan 8.270 nan 0.000 0.418 180 P HA -0.154 nan 4.420 nan 0.000 0.218 180 P C 0.889 178.161 177.300 -0.047 0.000 1.148 180 P CA 1.143 64.219 63.100 -0.040 0.000 0.822 180 P CB -0.072 31.594 31.700 -0.056 0.000 0.784 181 L N -1.606 119.589 121.223 -0.046 0.000 2.056 181 L HA -0.131 4.210 4.340 0.001 0.000 0.207 181 L C 2.544 179.356 176.870 -0.098 0.000 1.078 181 L CA 1.193 55.991 54.840 -0.071 0.000 0.749 181 L CB -0.911 41.116 42.059 -0.053 0.000 0.901 181 L HN -0.063 nan 8.230 nan 0.000 0.433 182 L N -0.302 120.880 121.223 -0.068 0.000 2.017 182 L HA -0.234 4.106 4.340 0.001 0.000 0.208 182 L C 2.412 179.249 176.870 -0.056 0.000 1.073 182 L CA 1.154 55.953 54.840 -0.069 0.000 0.745 182 L CB -0.717 41.323 42.059 -0.031 0.000 0.894 182 L HN 0.384 nan 8.230 nan 0.000 0.432 183 N N -0.183 118.492 118.700 -0.042 0.000 2.084 183 N HA -0.174 4.567 4.740 0.001 0.000 0.190 183 N C 1.769 177.257 175.510 -0.038 0.000 1.030 183 N CA 1.182 54.212 53.050 -0.033 0.000 0.849 183 N CB -0.218 38.254 38.487 -0.025 0.000 1.012 183 N HN 0.329 nan 8.380 nan 0.000 0.423 184 E N 0.900 121.072 120.200 -0.046 0.000 2.107 184 E HA 0.012 4.362 4.350 0.001 0.000 0.191 184 E C 1.940 178.506 176.600 -0.057 0.000 0.982 184 E CA 0.638 57.011 56.400 -0.045 0.000 0.809 184 E CB -0.309 29.364 29.700 -0.045 0.000 0.756 184 E HN 0.314 nan 8.360 nan 0.000 0.459 185 A N 1.981 124.752 122.820 -0.081 0.000 1.908 185 A HA -0.214 4.106 4.320 0.001 0.000 0.218 185 A C 1.808 179.354 177.584 -0.065 0.000 1.181 185 A CA 1.864 53.845 52.037 -0.094 0.000 0.627 185 A CB -0.432 18.480 19.000 -0.146 0.000 0.818 185 A HN 0.062 nan 8.150 nan 0.000 0.445 186 D N -0.633 119.735 120.400 -0.053 0.000 2.123 186 D HA -0.116 4.524 4.640 0.001 0.000 0.196 186 D C 2.239 178.517 176.300 -0.037 0.000 0.992 186 D CA 1.585 55.562 54.000 -0.037 0.000 0.833 186 D CB -0.387 40.395 40.800 -0.030 0.000 0.954 186 D HN 0.407 nan 8.370 nan 0.000 0.455 187 S N -0.583 115.095 115.700 -0.036 0.000 2.382 187 S HA -0.060 4.410 4.470 0.001 0.000 0.228 187 S C 2.027 176.595 174.600 -0.053 0.000 1.027 187 S CA 0.605 58.784 58.200 -0.035 0.000 0.991 187 S CB -0.149 63.040 63.200 -0.019 0.000 0.823 187 S HN 0.175 nan 8.310 nan 0.000 0.469 188 L N 0.877 122.072 121.223 -0.048 0.000 2.095 188 L HA 0.070 4.410 4.340 0.001 0.000 0.204 188 L C 2.987 179.822 176.870 -0.059 0.000 1.080 188 L CA 1.036 55.843 54.840 -0.055 0.000 0.759 188 L CB -0.744 41.293 42.059 -0.036 0.000 0.914 188 L HN 0.375 nan 8.230 nan 0.000 0.439 189 A N -0.067 122.728 122.820 -0.043 0.000 1.940 189 A HA -0.244 4.076 4.320 0.001 0.000 0.219 189 A C 2.303 179.864 177.584 -0.038 0.000 1.176 189 A CA 1.616 53.636 52.037 -0.029 0.000 0.631 189 A CB -0.456 18.534 19.000 -0.017 0.000 0.814 189 A HN 0.265 nan 8.150 nan 0.000 0.446 190 K N -0.840 119.530 120.400 -0.051 0.000 2.286 190 K HA -0.079 4.242 4.320 0.001 0.000 0.203 190 K C 1.091 177.646 176.600 -0.075 0.000 1.045 190 K CA 1.371 57.624 56.287 -0.056 0.000 0.935 190 K CB -0.114 32.349 32.500 -0.060 0.000 0.737 190 K HN 0.361 nan 8.250 nan 0.000 0.460 191 V N 0.508 120.359 119.914 -0.105 0.000 3.528 191 V HA 0.102 4.222 4.120 0.001 0.000 0.294 191 V C 0.664 176.709 176.094 -0.081 0.000 1.404 191 V CA 0.014 62.228 62.300 -0.143 0.000 1.065 191 V CB 0.118 31.749 31.823 -0.319 0.000 0.904 191 V HN 0.204 nan 8.190 nan 0.000 0.435 192 M N 1.061 120.634 119.600 -0.046 0.000 2.202 192 M HA 0.312 4.792 4.480 0.001 0.000 0.316 192 M C -2.145 174.155 176.300 -0.001 0.000 1.138 192 M CA -1.391 53.903 55.300 -0.010 0.000 1.151 192 M CB 0.019 32.624 32.600 0.008 0.000 1.422 192 M HN -0.082 nan 8.290 nan 0.000 0.471 193 P HA -0.026 nan 4.420 nan 0.000 0.262 193 P C 0.190 177.496 177.300 0.010 0.000 1.182 193 P CA 0.189 63.298 63.100 0.015 0.000 0.761 193 P CB 0.388 32.105 31.700 0.029 0.000 0.795 194 S N 1.929 117.631 115.700 0.004 0.000 2.419 194 S HA -0.229 4.241 4.470 0.001 0.000 0.235 194 S C 1.059 175.661 174.600 0.002 0.000 1.019 194 S CA 1.590 59.790 58.200 0.001 0.000 0.982 194 S CB -1.069 62.131 63.200 -0.001 0.000 0.789 194 S HN 0.538 nan 8.310 nan 0.000 0.490 195 D N 1.127 121.529 120.400 0.004 0.000 2.392 195 D HA 0.082 4.723 4.640 0.001 0.000 0.228 195 D C 0.348 176.647 176.300 -0.001 0.000 1.003 195 D CA 0.307 54.308 54.000 0.001 0.000 0.917 195 D CB -0.559 40.243 40.800 0.003 0.000 0.890 195 D HN 0.487 nan 8.370 nan 0.000 0.532 196 I N 0.955 121.528 120.570 0.005 0.000 2.342 196 I HA 0.254 4.425 4.170 0.001 0.000 0.291 196 I C -2.159 173.958 176.117 0.000 0.000 1.010 196 I CA -2.619 58.683 61.300 0.004 0.000 1.308 196 I CB 1.223 39.237 38.000 0.023 0.000 1.400 196 I HN -0.325 nan 8.210 nan 0.000 0.488 197 P HA 0.044 nan 4.420 nan 0.000 0.266 197 P C 0.892 178.195 177.300 0.004 0.000 1.195 197 P CA -0.062 63.033 63.100 -0.008 0.000 0.768 197 P CB 0.729 32.417 31.700 -0.020 0.000 0.838 198 L N 2.439 123.665 121.223 0.005 0.000 2.034 198 L HA -0.297 4.043 4.340 0.001 0.000 0.217 198 L C 2.216 179.100 176.870 0.024 0.000 1.077 198 L CA 1.994 56.841 54.840 0.012 0.000 0.769 198 L CB -0.385 41.679 42.059 0.008 0.000 0.890 198 L HN 0.461 nan 8.230 nan 0.000 0.435 199 K N -0.866 119.546 120.400 0.021 0.000 2.097 199 K HA -0.218 4.103 4.320 0.001 0.000 0.206 199 K C 2.077 178.716 176.600 0.066 0.000 1.049 199 K CA 1.473 57.782 56.287 0.036 0.000 0.933 199 K CB -0.111 32.396 32.500 0.012 0.000 0.717 199 K HN 0.489 nan 8.250 nan 0.000 0.442 200 Q N 0.001 119.826 119.800 0.042 0.000 2.172 200 Q HA -0.077 4.263 4.340 0.001 0.000 0.200 200 Q C 2.034 178.124 176.000 0.150 0.000 0.964 200 Q CA 0.922 56.774 55.803 0.082 0.000 0.855 200 Q CB 0.040 28.779 28.738 0.002 0.000 0.918 200 Q HN 0.218 nan 8.270 nan 0.000 0.444 201 R N 0.466 121.017 120.500 0.086 0.000 2.075 201 R HA -0.126 4.214 4.340 0.001 0.000 0.232 201 R C 2.272 178.609 176.300 0.062 0.000 1.126 201 R CA 1.367 57.509 56.100 0.069 0.000 0.963 201 R CB -0.167 30.152 30.300 0.033 0.000 0.858 201 R HN 0.025 nan 8.270 nan 0.000 0.435 202 R N 0.170 120.706 120.500 0.061 0.000 2.091 202 R HA -0.195 4.145 4.340 0.001 0.000 0.238 202 R C 1.767 178.098 176.300 0.052 0.000 1.136 202 R CA 1.732 57.852 56.100 0.033 0.000 0.959 202 R CB -0.835 29.485 30.300 0.034 0.000 0.856 202 R HN 0.399 nan 8.270 nan 0.000 0.437 203 W N 0.498 121.766 121.300 -0.055 0.000 2.379 203 W HA -0.069 4.591 4.660 0.001 0.000 0.307 203 W C 1.553 178.045 176.519 -0.046 0.000 1.200 203 W CA 1.604 58.916 57.345 -0.054 0.000 1.297 203 W CB -0.260 29.178 29.460 -0.037 0.000 1.140 203 W HN 0.129 nan 8.180 nan 0.000 0.507 204 L N 0.423 121.728 121.223 0.137 0.000 2.042 204 L HA -0.133 4.208 4.340 0.001 0.000 0.210 204 L C 2.717 179.513 176.870 -0.123 0.000 1.076 204 L CA 1.539 56.368 54.840 -0.019 0.000 0.749 204 L CB -1.516 40.620 42.059 0.129 0.000 0.893 204 L HN 0.227 nan 8.230 nan 0.000 0.432 205 G N 0.075 108.824 108.800 -0.086 0.000 2.446 205 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 205 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 205 G C 1.622 176.416 174.900 -0.176 0.000 1.168 205 G CA 0.659 45.695 45.100 -0.106 0.000 0.771 205 G HN 0.232 nan 8.290 nan 0.000 0.551 206 L N -0.036 121.031 121.223 -0.259 0.000 2.046 206 L HA -0.126 4.214 4.340 0.001 0.000 0.208 206 L C 3.203 179.878 176.870 -0.324 0.000 1.077 206 L CA 1.009 55.646 54.840 -0.337 0.000 0.747 206 L CB -0.350 41.422 42.059 -0.479 0.000 0.896 206 L HN 0.159 nan 8.230 nan 0.000 0.432 207 Q N -0.617 118.917 119.800 -0.444 0.000 2.119 207 Q HA -0.141 4.199 4.340 0.001 0.000 0.201 207 Q C 2.172 178.043 176.000 -0.215 0.000 0.972 207 Q CA 1.543 57.102 55.803 -0.407 0.000 0.847 207 Q CB -0.388 27.954 28.738 -0.660 0.000 0.903 207 Q HN 0.544 nan 8.270 nan 0.000 0.433 208 M N -0.204 119.292 119.600 -0.175 0.000 2.132 208 M HA -0.118 4.362 4.480 0.001 0.000 0.263 208 M C 2.066 178.313 176.300 -0.088 0.000 1.065 208 M CA 1.202 56.441 55.300 -0.101 0.000 1.122 208 M CB -0.307 32.252 32.600 -0.070 0.000 1.365 208 M HN 0.105 nan 8.290 nan 0.000 0.411 209 L N -0.306 120.855 121.223 -0.103 0.000 2.131 209 L HA -0.185 4.155 4.340 0.001 0.000 0.210 209 L C 2.420 179.252 176.870 -0.064 0.000 1.092 209 L CA 1.170 55.962 54.840 -0.081 0.000 0.759 209 L CB -0.617 41.384 42.059 -0.096 0.000 0.903 209 L HN 0.382 nan 8.230 nan 0.000 0.435 210 E N 0.328 120.483 120.200 -0.076 0.000 2.347 210 E HA -0.098 4.253 4.350 0.001 0.000 0.196 210 E C 1.114 177.695 176.600 -0.031 0.000 1.008 210 E CA 0.642 57.020 56.400 -0.038 0.000 0.852 210 E CB 0.163 29.841 29.700 -0.037 0.000 0.783 210 E HN 0.462 nan 8.360 nan 0.000 0.505 211 G N 2.357 111.127 108.800 -0.049 0.000 2.173 211 G HA2 -0.195 3.766 3.960 0.001 0.000 0.174 211 G HA3 -0.195 3.766 3.960 0.001 0.000 0.174 211 G C -0.211 174.655 174.900 -0.056 0.000 1.025 211 G CA 0.164 45.236 45.100 -0.047 0.000 0.706 211 G HN 0.472 nan 8.290 nan 0.000 0.499 212 D N -0.311 120.051 120.400 -0.064 0.000 2.414 212 D HA 0.425 5.065 4.640 0.001 0.000 0.251 212 D C 1.654 177.887 176.300 -0.111 0.000 1.252 212 D CA -0.248 53.715 54.000 -0.062 0.000 0.999 212 D CB 0.855 41.632 40.800 -0.039 0.000 1.093 212 D HN 0.215 nan 8.370 nan 0.000 0.515 213 I N -1.282 119.173 120.570 -0.192 0.000 2.499 213 I HA -0.130 4.040 4.170 0.001 0.000 0.243 213 I C 1.756 177.674 176.117 -0.331 0.000 1.085 213 I CA 0.182 61.237 61.300 -0.409 0.000 1.422 213 I CB -0.359 37.128 38.000 -0.856 0.000 1.165 213 I HN 0.279 nan 8.210 nan 0.000 0.440 214 Y N 0.907 121.246 120.300 0.065 0.000 2.510 214 Y HA 0.092 4.643 4.550 0.001 0.000 0.273 214 Y C 2.791 178.791 175.900 0.166 0.000 1.119 214 Y CA 0.192 58.349 58.100 0.095 0.000 1.286 214 Y CB -0.519 38.032 38.460 0.152 0.000 1.061 214 Y HN 0.013 nan 8.280 nan 0.000 0.542 215 S N 0.162 116.036 115.700 0.290 0.000 2.387 215 S HA -0.245 4.225 4.470 0.001 0.000 0.230 215 S C 2.065 176.786 174.600 0.202 0.000 1.035 215 S CA 1.295 59.666 58.200 0.286 0.000 1.014 215 S CB -0.253 62.983 63.200 0.060 0.000 0.836 215 S HN 0.438 nan 8.310 nan 0.000 0.466 216 R N 1.059 121.611 120.500 0.087 0.000 2.113 216 R HA -0.174 4.167 4.340 0.001 0.000 0.244 216 R C 2.438 178.758 176.300 0.034 0.000 1.142 216 R CA 1.579 57.705 56.100 0.043 0.000 0.953 216 R CB -0.556 29.747 30.300 0.004 0.000 0.860 216 R HN 0.439 nan 8.270 nan 0.000 0.438 217 A N -0.594 122.218 122.820 -0.013 0.000 2.172 217 A HA -0.128 4.192 4.320 0.001 0.000 0.216 217 A C 1.320 178.743 177.584 -0.267 0.000 1.154 217 A CA 1.011 52.959 52.037 -0.148 0.000 0.701 217 A CB -0.293 18.574 19.000 -0.222 0.000 0.789 217 A HN 0.416 nan 8.150 nan 0.000 0.465 218 Y N -1.830 118.522 120.300 0.086 0.000 2.507 218 Y HA 0.329 4.879 4.550 0.001 0.000 0.263 218 Y C 2.369 178.300 175.900 0.052 0.000 1.093 218 Y CA 0.397 58.539 58.100 0.071 0.000 1.285 218 Y CB 0.252 38.767 38.460 0.091 0.000 1.115 218 Y HN 0.258 nan 8.280 nan 0.000 0.533 219 A N 0.257 123.184 122.820 0.178 0.000 2.251 219 A HA 0.443 4.763 4.320 0.001 0.000 0.209 219 A C 1.832 179.454 177.584 0.063 0.000 1.187 219 A CA 0.826 52.928 52.037 0.109 0.000 0.823 219 A CB -1.145 17.904 19.000 0.082 0.000 0.846 219 A HN 0.505 nan 8.150 nan 0.000 0.486 220 G N 0.215 109.047 108.800 0.054 0.000 2.611 220 G HA2 -0.451 3.510 3.960 0.001 0.000 0.301 220 G HA3 -0.451 3.510 3.960 0.001 0.000 0.301 220 G C 0.843 175.765 174.900 0.038 0.000 1.233 220 G CA 0.859 45.981 45.100 0.037 0.000 0.993 220 G HN 0.515 nan 8.290 nan 0.000 0.553 221 E N 1.008 121.229 120.200 0.035 0.000 2.219 221 E HA 0.071 4.421 4.350 0.001 0.000 0.198 221 E C 2.818 179.472 176.600 0.091 0.000 0.998 221 E CA 2.501 58.937 56.400 0.059 0.000 0.818 221 E CB -0.849 28.873 29.700 0.036 0.000 0.741 221 E HN 1.229 nan 8.360 nan 0.000 0.477 222 A N -0.175 122.661 122.820 0.027 0.000 2.024 222 A HA -0.224 4.096 4.320 0.001 0.000 0.220 222 A C 2.358 179.997 177.584 0.092 0.000 1.164 222 A CA 1.786 53.838 52.037 0.025 0.000 0.643 222 A CB -0.961 18.035 19.000 -0.007 0.000 0.806 222 A HN 0.325 nan 8.150 nan 0.000 0.451 223 S N -0.545 115.198 115.700 0.072 0.000 2.387 223 S HA -0.241 4.229 4.470 0.001 0.000 0.230 223 S C 1.964 176.602 174.600 0.064 0.000 1.035 223 S CA 1.769 60.001 58.200 0.053 0.000 1.014 223 S CB -0.372 62.847 63.200 0.033 0.000 0.836 223 S HN 0.734 nan 8.310 nan 0.000 0.466 224 Q N -1.232 118.635 119.800 0.112 0.000 2.472 224 Q HA 0.001 4.342 4.340 0.001 0.000 0.208 224 Q C 0.711 176.681 176.000 -0.051 0.000 0.958 224 Q CA 0.782 56.613 55.803 0.046 0.000 0.932 224 Q CB 0.031 28.795 28.738 0.044 0.000 1.007 224 Q HN 0.692 nan 8.270 nan 0.000 0.508 225 H N -1.289 117.774 119.070 -0.012 0.000 2.755 225 H HA 0.063 4.619 4.556 0.001 0.000 0.273 225 H C 1.153 176.469 175.328 -0.019 0.000 1.055 225 H CA -0.205 55.834 56.048 -0.014 0.000 1.191 225 H CB 0.613 30.367 29.762 -0.013 0.000 1.536 225 H HN 0.043 nan 8.280 nan 0.000 0.529 226 L N 0.708 121.974 121.223 0.071 0.000 2.056 226 L HA -0.070 4.270 4.340 0.001 0.000 0.207 226 L C 1.660 178.532 176.870 0.004 0.000 1.078 226 L CA 1.840 56.697 54.840 0.028 0.000 0.749 226 L CB -0.301 41.763 42.059 0.009 0.000 0.901 226 L HN 0.138 nan 8.230 nan 0.000 0.433 227 D N -0.710 119.684 120.400 -0.010 0.000 2.117 227 D HA -0.135 4.506 4.640 0.001 0.000 0.198 227 D C 2.183 178.473 176.300 -0.018 0.000 0.982 227 D CA 1.296 55.285 54.000 -0.020 0.000 0.828 227 D CB 0.036 40.819 40.800 -0.028 0.000 0.967 227 D HN 0.434 nan 8.370 nan 0.000 0.464 228 A N 0.459 123.268 122.820 -0.019 0.000 1.908 228 A HA -0.045 4.276 4.320 0.001 0.000 0.218 228 A C 2.322 179.906 177.584 -0.000 0.000 1.181 228 A CA 2.191 54.220 52.037 -0.012 0.000 0.627 228 A CB -1.004 17.986 19.000 -0.017 0.000 0.818 228 A HN 0.300 nan 8.150 nan 0.000 0.445 229 A N -0.277 122.549 122.820 0.010 0.000 1.877 229 A HA -0.047 4.273 4.320 0.001 0.000 0.216 229 A C 2.163 179.740 177.584 -0.012 0.000 1.186 229 A CA 1.527 53.565 52.037 0.002 0.000 0.620 229 A CB -0.610 18.392 19.000 0.003 0.000 0.822 229 A HN 0.475 nan 8.150 nan 0.000 0.443 230 L N -0.848 120.367 121.223 -0.014 0.000 2.093 230 L HA -0.166 4.175 4.340 0.001 0.000 0.208 230 L C 3.067 179.927 176.870 -0.016 0.000 1.085 230 L CA 0.902 55.731 54.840 -0.018 0.000 0.755 230 L CB -0.512 41.535 42.059 -0.019 0.000 0.904 230 L HN 0.444 nan 8.230 nan 0.000 0.435 231 A N 0.110 122.921 122.820 -0.014 0.000 1.902 231 A HA -0.198 4.122 4.320 0.001 0.000 0.217 231 A C 2.407 179.984 177.584 -0.013 0.000 1.181 231 A CA 1.389 53.417 52.037 -0.014 0.000 0.623 231 A CB -0.441 18.550 19.000 -0.014 0.000 0.818 231 A HN 0.290 nan 8.150 nan 0.000 0.443 232 R N -0.726 119.767 120.500 -0.012 0.000 2.083 232 R HA -0.050 4.290 4.340 0.001 0.000 0.237 232 R C 2.071 178.360 176.300 -0.018 0.000 1.137 232 R CA 1.440 57.532 56.100 -0.013 0.000 0.951 232 R CB -0.529 29.764 30.300 -0.011 0.000 0.851 232 R HN 0.503 nan 8.270 nan 0.000 0.434 233 L N 0.350 121.560 121.223 -0.022 0.000 2.131 233 L HA -0.176 4.164 4.340 0.001 0.000 0.210 233 L C 2.767 179.621 176.870 -0.026 0.000 1.092 233 L CA 1.050 55.872 54.840 -0.030 0.000 0.759 233 L CB -0.358 41.681 42.059 -0.033 0.000 0.903 233 L HN 0.229 nan 8.230 nan 0.000 0.435 234 R N 0.287 120.776 120.500 -0.018 0.000 2.127 234 R HA -0.175 4.165 4.340 0.001 0.000 0.238 234 R C 1.638 177.930 176.300 -0.012 0.000 1.134 234 R CA 1.522 57.615 56.100 -0.012 0.000 0.975 234 R CB -0.056 30.238 30.300 -0.009 0.000 0.865 234 R HN 0.466 nan 8.270 nan 0.000 0.447 235 N N 0.146 118.838 118.700 -0.014 0.000 2.422 235 N HA -0.067 4.674 4.740 0.001 0.000 0.181 235 N C 0.758 176.258 175.510 -0.017 0.000 1.080 235 N CA 0.764 53.806 53.050 -0.013 0.000 0.893 235 N CB 0.387 38.867 38.487 -0.011 0.000 0.973 235 N HN 0.401 nan 8.380 nan 0.000 0.456 236 E N -0.041 120.143 120.200 -0.027 0.000 2.307 236 E HA 0.171 4.521 4.350 0.001 0.000 0.195 236 E C 0.503 177.069 176.600 -0.056 0.000 0.975 236 E CA 0.412 56.790 56.400 -0.036 0.000 0.878 236 E CB 0.448 30.125 29.700 -0.039 0.000 0.845 236 E HN 0.309 nan 8.360 nan 0.000 0.488 237 M N -2.044 117.518 119.600 -0.064 0.000 2.790 237 M HA 0.263 4.743 4.480 0.001 0.000 0.272 237 M C -0.655 175.619 176.300 -0.044 0.000 1.168 237 M CA -0.720 54.519 55.300 -0.101 0.000 0.829 237 M CB 1.645 34.096 32.600 -0.249 0.000 1.675 237 M HN -0.107 nan 8.290 nan 0.000 0.505 238 D N 0.034 120.443 120.400 0.014 0.000 2.091 238 D HA -0.052 4.588 4.640 0.001 0.000 0.199 238 D C -0.089 176.262 176.300 0.086 0.000 0.980 238 D CA 1.333 55.376 54.000 0.071 0.000 0.831 238 D CB 0.310 41.175 40.800 0.109 0.000 0.987 238 D HN 0.623 nan 8.370 nan 0.000 0.460 239 D N -1.014 119.488 120.400 0.170 0.000 2.386 239 D HA 0.150 4.791 4.640 0.001 0.000 0.247 239 D C -2.127 174.314 176.300 0.235 0.000 1.336 239 D CA -1.716 52.375 54.000 0.153 0.000 0.976 239 D CB 2.066 42.933 40.800 0.111 0.000 1.257 239 D HN -0.121 nan 8.370 nan 0.000 0.570 240 P HA -0.047 nan 4.420 nan 0.000 0.217 240 P C 1.161 178.531 177.300 0.117 0.000 1.150 240 P CA 0.746 63.901 63.100 0.092 0.000 0.832 240 P CB 0.405 32.115 31.700 0.016 0.000 0.787 241 A N -0.003 122.864 122.820 0.079 0.000 1.877 241 A HA -0.169 4.151 4.320 0.001 0.000 0.216 241 A C 2.236 179.867 177.584 0.079 0.000 1.186 241 A CA 1.494 53.569 52.037 0.062 0.000 0.620 241 A CB -1.717 17.301 19.000 0.030 0.000 0.822 241 A HN 0.212 nan 8.150 nan 0.000 0.443 242 L N -1.247 120.017 121.223 0.069 0.000 2.012 242 L HA -0.263 4.078 4.340 0.001 0.000 0.210 242 L C 2.474 179.346 176.870 0.003 0.000 1.073 242 L CA 2.473 57.318 54.840 0.008 0.000 0.748 242 L CB -0.487 41.545 42.059 -0.045 0.000 0.891 242 L HN 0.549 nan 8.230 nan 0.000 0.431 243 H N -0.357 118.748 119.070 0.058 0.000 2.421 243 H HA -0.105 4.451 4.556 0.001 0.000 0.298 243 H C 2.175 177.583 175.328 0.134 0.000 1.087 243 H CA 2.191 58.291 56.048 0.085 0.000 1.330 243 H CB -0.088 29.722 29.762 0.080 0.000 1.388 243 H HN 0.369 nan 8.280 nan 0.000 0.526 244 I N -0.144 120.578 120.570 0.254 0.000 2.252 244 I HA -0.219 3.952 4.170 0.001 0.000 0.245 244 I C 2.556 178.825 176.117 0.253 0.000 1.102 244 I CA 0.920 62.394 61.300 0.290 0.000 1.385 244 I CB -0.232 37.877 38.000 0.181 0.000 1.064 244 I HN 0.309 nan 8.210 nan 0.000 0.414 245 A N 0.366 123.290 122.820 0.174 0.000 1.898 245 A HA -0.210 4.110 4.320 0.001 0.000 0.216 245 A C 1.961 179.638 177.584 0.155 0.000 1.181 245 A CA 1.816 53.951 52.037 0.162 0.000 0.620 245 A CB -0.547 18.512 19.000 0.097 0.000 0.819 245 A HN 0.302 nan 8.150 nan 0.000 0.442 246 D N 0.274 120.735 120.400 0.101 0.000 2.104 246 D HA -0.115 4.525 4.640 0.001 0.000 0.194 246 D C 2.268 178.656 176.300 0.147 0.000 0.994 246 D CA 1.670 55.730 54.000 0.101 0.000 0.830 246 D CB -0.490 40.314 40.800 0.008 0.000 0.959 246 D HN 0.401 nan 8.370 nan 0.000 0.452 247 A N 0.937 123.823 122.820 0.110 0.000 1.883 247 A HA -0.224 4.097 4.320 0.001 0.000 0.217 247 A C 2.215 179.789 177.584 -0.016 0.000 1.186 247 A CA 1.500 53.544 52.037 0.011 0.000 0.624 247 A CB -0.453 18.478 19.000 -0.114 0.000 0.822 247 A HN 0.126 nan 8.150 nan 0.000 0.444 248 R N -2.335 118.207 120.500 0.071 0.000 2.075 248 R HA -0.134 4.206 4.340 0.001 0.000 0.232 248 R C 2.196 178.577 176.300 0.134 0.000 1.126 248 R CA 1.652 57.811 56.100 0.099 0.000 0.963 248 R CB -0.544 29.879 30.300 0.206 0.000 0.858 248 R HN 0.729 nan 8.270 nan 0.000 0.435 249 Y N 1.911 122.257 120.300 0.078 0.000 2.128 249 Y HA -0.321 4.230 4.550 0.000 0.000 0.284 249 Y C 2.573 178.493 175.900 0.034 0.000 1.154 249 Y CA 2.011 60.150 58.100 0.065 0.000 1.149 249 Y CB -0.448 38.041 38.460 0.047 0.000 0.976 249 Y HN 0.079 nan 8.280 nan 0.000 0.505 250 Q N -0.352 119.441 119.800 -0.012 0.000 2.062 250 Q HA -0.320 4.020 4.340 0.001 0.000 0.209 250 Q C 2.561 178.471 176.000 -0.150 0.000 0.996 250 Q CA 2.529 58.269 55.803 -0.105 0.000 0.859 250 Q CB -0.872 27.871 28.738 0.008 0.000 0.920 250 Q HN 0.695 nan 8.270 nan 0.000 0.415 251 C N 0.018 119.263 119.300 -0.092 0.000 2.413 251 C HA -0.154 4.306 4.460 0.001 0.000 0.277 251 C C 2.594 177.527 174.990 -0.095 0.000 1.228 251 C CA 1.119 60.089 59.018 -0.080 0.000 1.731 251 C CB -1.126 26.577 27.740 -0.061 0.000 2.042 251 C HN 0.674 nan 8.230 nan 0.000 0.468 252 I N 1.434 121.946 120.570 -0.097 0.000 2.252 252 I HA -0.105 4.066 4.170 0.001 0.000 0.245 252 I C 2.907 178.933 176.117 -0.151 0.000 1.102 252 I CA 1.519 62.770 61.300 -0.082 0.000 1.385 252 I CB -0.617 37.379 38.000 -0.008 0.000 1.064 252 I HN 0.441 nan 8.210 nan 0.000 0.414 253 A N 0.878 123.506 122.820 -0.320 0.000 1.908 253 A HA -0.198 4.122 4.320 0.001 0.000 0.218 253 A C 2.559 180.028 177.584 -0.191 0.000 1.181 253 A CA 1.954 53.784 52.037 -0.345 0.000 0.627 253 A CB -0.877 17.692 19.000 -0.719 0.000 0.818 253 A HN 0.432 nan 8.150 nan 0.000 0.445 254 A N -0.035 122.685 122.820 -0.167 0.000 1.883 254 A HA -0.124 4.196 4.320 0.001 0.000 0.217 254 A C 2.140 179.682 177.584 -0.071 0.000 1.186 254 A CA 1.632 53.609 52.037 -0.099 0.000 0.624 254 A CB -0.639 18.310 19.000 -0.084 0.000 0.822 254 A HN 0.511 nan 8.150 nan 0.000 0.444 255 I N -0.642 119.888 120.570 -0.066 0.000 2.179 255 I HA -0.333 3.837 4.170 0.001 0.000 0.242 255 I C 2.549 178.645 176.117 -0.035 0.000 1.088 255 I CA 1.314 62.589 61.300 -0.042 0.000 1.357 255 I CB -0.496 37.484 38.000 -0.032 0.000 1.051 255 I HN 0.389 nan 8.210 nan 0.000 0.409 256 C N 0.584 119.858 119.300 -0.043 0.000 2.429 256 C HA -0.169 4.292 4.460 0.001 0.000 0.277 256 C C 2.430 177.404 174.990 -0.027 0.000 1.262 256 C CA 0.712 59.713 59.018 -0.029 0.000 1.733 256 C CB -1.078 26.645 27.740 -0.029 0.000 2.010 256 C HN 0.520 nan 8.230 nan 0.000 0.483 257 D N 0.536 120.912 120.400 -0.039 0.000 2.149 257 D HA -0.105 4.536 4.640 0.001 0.000 0.198 257 D C 2.133 178.421 176.300 -0.021 0.000 0.990 257 D CA 1.089 55.072 54.000 -0.030 0.000 0.839 257 D CB -0.286 40.491 40.800 -0.038 0.000 0.948 257 D HN 0.310 nan 8.370 nan 0.000 0.460 258 V N 0.484 120.384 119.914 -0.023 0.000 2.379 258 V HA -0.125 3.996 4.120 0.001 0.000 0.243 258 V C 2.469 178.557 176.094 -0.011 0.000 1.035 258 V CA 1.469 63.758 62.300 -0.017 0.000 1.035 258 V CB -0.139 31.673 31.823 -0.018 0.000 0.673 258 V HN 0.194 nan 8.190 nan 0.000 0.457 259 V N -3.074 116.834 119.914 -0.011 0.000 3.354 259 V HA 0.283 4.403 4.120 0.001 0.000 0.258 259 V C 0.790 176.882 176.094 -0.003 0.000 1.159 259 V CA 0.820 63.117 62.300 -0.006 0.000 1.125 259 V CB 0.513 32.334 31.823 -0.004 0.000 0.774 259 V HN 0.332 nan 8.190 nan 0.000 0.464 260 S N 0.626 116.324 115.700 -0.003 0.000 2.568 260 S HA 0.729 5.199 4.470 0.001 0.000 0.293 260 S C -0.762 173.838 174.600 0.000 0.000 1.089 260 S CA -0.263 57.937 58.200 0.001 0.000 0.945 260 S CB 1.855 65.057 63.200 0.003 0.000 1.077 260 S HN 0.881 nan 8.310 nan 0.000 0.485 261 N N 0.000 118.702 118.700 0.003 0.000 1.763 261 N HA 0.000 4.740 4.740 0.001 0.000 0.220 261 N CA 0.000 53.052 53.050 0.003 0.000 0.885 261 N CB 0.000 38.488 38.487 0.002 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667