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 1aei_1_D DATA FIRST_RESID 2 DATA SEQUENCE VVQGTVKPHA SFNSREDAET LRKAMKGIGT DEKSITHILA TRSNAQRQQI DATA SEQUENCE KTDYTTLFGK HLEDELKSEL SGNYEAAALA LLRKPDEFLA EQLHAAMKGL DATA SEQUENCE GTDENALIDI LCTQSNAQIH AIKAAFKLLY KEDLEKEIIS ETSGNFQRLL DATA SEQUENCE VSMLQGGRKE DEPVNAAHAA EDAAAIYQAG EGQIGTDESR FNAVLATRSY DATA SEQUENCE PQLHQIFHEY SKISNKTILQ AIENEFSGDI KNGLLAIVKS VENRFAYFAE DATA SEQUENCE RLHHAMKGLG TSDKTLIRIL VSRSEIDLAN IKETFQAMYG KSLYEFIADD DATA SEQUENCE CSGDYKDLLL QITGH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.116 176.094 0.037 0.000 1.182 2 V CA 0.000 62.325 62.300 0.042 0.000 1.235 2 V CB 0.000 31.837 31.823 0.023 0.000 1.184 3 V N 5.789 125.739 119.914 0.061 0.000 2.417 3 V HA 0.627 nan 4.120 nan 0.000 0.291 3 V C -2.163 173.948 176.094 0.027 0.000 1.024 3 V CA -0.869 61.467 62.300 0.060 0.000 0.861 3 V CB 1.102 33.052 31.823 0.212 0.000 0.985 3 V HN 0.173 8.402 8.190 0.065 0.000 0.436 4 Q N 6.618 126.406 119.800 -0.021 0.000 2.522 4 Q HA 0.376 nan 4.340 nan 0.000 0.285 4 Q C -1.732 174.247 176.000 -0.036 0.000 0.982 4 Q CA -1.527 54.266 55.803 -0.016 0.000 0.805 4 Q CB 3.980 32.709 28.738 -0.016 0.000 1.457 4 Q HN 0.353 8.814 8.270 -0.071 -0.233 0.394 5 G N -1.672 107.113 108.800 -0.025 0.000 2.537 5 G HA2 0.312 nan 3.960 nan 0.000 0.297 5 G HA3 0.312 nan 3.960 nan 0.000 0.297 5 G C -0.545 174.336 174.900 -0.032 0.000 1.310 5 G CA -0.681 44.399 45.100 -0.034 0.000 1.027 5 G HN 0.194 8.475 8.290 -0.016 0.000 0.505 6 T N -5.236 109.299 114.554 -0.032 0.000 3.060 6 T HA 0.094 nan 4.350 nan 0.000 0.249 6 T C 0.244 174.933 174.700 -0.018 0.000 1.079 6 T CA 0.215 62.302 62.100 -0.022 0.000 1.013 6 T CB 0.215 69.071 68.868 -0.021 0.000 0.975 6 T HN 0.053 8.187 8.240 -0.037 0.084 0.518 7 V N 3.940 123.838 119.914 -0.027 0.000 2.495 7 V HA 0.208 nan 4.120 nan 0.000 0.298 7 V C -1.499 174.578 176.094 -0.029 0.000 1.031 7 V CA -0.790 61.492 62.300 -0.029 0.000 0.871 7 V CB 1.181 32.977 31.823 -0.045 0.000 0.988 7 V HN -0.578 7.593 8.190 -0.031 0.000 0.432 8 K N 6.436 126.823 120.400 -0.023 0.000 2.371 8 K HA 0.463 nan 4.320 nan 0.000 0.251 8 K C -2.458 174.126 176.600 -0.025 0.000 0.934 8 K CA -3.639 52.635 56.287 -0.022 0.000 0.798 8 K CB 2.582 35.075 32.500 -0.011 0.000 1.204 8 K HN 0.168 8.408 8.250 -0.017 0.000 0.427 9 P HA -0.107 nan 4.420 nan 0.000 0.264 9 P C -1.248 176.052 177.300 -0.001 0.000 1.183 9 P CA 0.345 63.413 63.100 -0.054 0.000 0.763 9 P CB 0.491 32.147 31.700 -0.073 0.000 0.807 10 H N 6.082 125.101 119.070 -0.085 0.000 2.929 10 H HA -0.156 nan 4.556 nan 0.000 0.317 10 H C -0.644 174.713 175.328 0.049 0.000 1.031 10 H CA 1.089 57.136 56.048 -0.002 0.000 1.466 10 H CB 0.756 30.542 29.762 0.039 0.000 1.482 10 H HN -0.149 8.432 8.280 0.028 -0.284 0.561 11 A N 4.623 127.239 122.820 -0.341 0.000 2.327 11 A HA 0.019 nan 4.320 nan 0.000 0.283 11 A C -0.710 176.734 177.584 -0.233 0.000 1.127 11 A CA -0.182 51.737 52.037 -0.196 0.000 0.810 11 A CB 0.107 19.013 19.000 -0.156 0.000 1.066 11 A HN 0.092 7.943 8.150 -0.499 0.000 0.492 12 S N -0.380 115.314 115.700 -0.011 0.000 3.667 12 S HA -0.376 nan 4.470 nan 0.000 0.405 12 S C -1.706 173.035 174.600 0.234 0.000 0.913 12 S CA 0.314 58.555 58.200 0.068 0.000 1.288 12 S CB -0.890 62.322 63.200 0.020 0.000 0.905 12 S HN 0.374 8.695 8.310 0.018 0.000 0.550 13 F N 0.897 120.934 119.950 0.145 0.000 2.404 13 F HA 0.129 nan 4.527 nan 0.000 0.339 13 F C -1.913 173.954 175.800 0.111 0.000 1.105 13 F CA -1.094 57.039 58.000 0.221 0.000 1.087 13 F CB 1.553 40.660 39.000 0.179 0.000 1.143 13 F HN -0.349 8.146 8.300 0.325 0.000 0.491 14 N N 6.838 125.123 118.700 -0.692 0.000 2.480 14 N HA 0.213 nan 4.740 nan 0.000 0.289 14 N C -0.071 174.929 175.510 -0.851 0.000 1.073 14 N CA -1.084 51.570 53.050 -0.660 0.000 0.885 14 N CB 1.850 40.186 38.487 -0.252 0.000 1.421 14 N HN -0.095 7.979 8.380 -0.510 0.000 0.503 15 S N 7.415 122.581 115.700 -0.890 0.000 2.383 15 S HA -0.280 nan 4.470 nan 0.000 0.227 15 S C 1.632 176.127 174.600 -0.175 0.000 1.026 15 S CA 3.718 61.636 58.200 -0.471 0.000 0.981 15 S CB 0.105 63.217 63.200 -0.147 0.000 0.818 15 S HN 0.552 8.408 8.310 -0.757 0.000 0.472 16 R N 1.382 121.783 120.500 -0.165 0.000 2.083 16 R HA -0.370 nan 4.340 nan 0.000 0.237 16 R C 1.650 177.916 176.300 -0.057 0.000 1.137 16 R CA 3.693 59.736 56.100 -0.096 0.000 0.951 16 R CB -0.102 30.137 30.300 -0.102 0.000 0.851 16 R HN -0.248 7.976 8.270 -0.203 -0.076 0.434 17 E N -1.551 118.600 120.200 -0.081 0.000 2.107 17 E HA -0.265 nan 4.350 nan 0.000 0.191 17 E C 2.408 179.014 176.600 0.009 0.000 0.982 17 E CA 2.917 59.298 56.400 -0.031 0.000 0.809 17 E CB -0.234 29.434 29.700 -0.052 0.000 0.756 17 E HN -0.669 7.845 8.360 -0.141 -0.239 0.459 18 D N 0.107 120.500 120.400 -0.011 0.000 2.144 18 D HA -0.247 nan 4.640 nan 0.000 0.199 18 D C 2.211 178.591 176.300 0.135 0.000 0.984 18 D CA 3.160 57.196 54.000 0.060 0.000 0.834 18 D CB -0.521 40.326 40.800 0.078 0.000 0.955 18 D HN -0.315 7.997 8.370 -0.097 0.000 0.465 19 A N -0.355 122.564 122.820 0.165 0.000 1.898 19 A HA -0.258 nan 4.320 nan 0.000 0.216 19 A C 2.047 179.844 177.584 0.356 0.000 1.181 19 A CA 3.202 55.440 52.037 0.335 0.000 0.620 19 A CB -0.694 18.474 19.000 0.279 0.000 0.819 19 A HN 0.309 8.515 8.150 0.094 0.000 0.442 20 E N -2.693 117.643 120.200 0.227 0.000 2.072 20 E HA -0.298 nan 4.350 nan 0.000 0.191 20 E C 3.261 179.948 176.600 0.145 0.000 0.985 20 E CA 3.198 59.730 56.400 0.221 0.000 0.801 20 E CB -0.181 29.603 29.700 0.141 0.000 0.750 20 E HN -0.106 8.341 8.360 0.145 0.000 0.452 21 T N 3.770 118.396 114.554 0.120 0.000 2.759 21 T HA -0.213 nan 4.350 nan 0.000 0.269 21 T C 2.063 176.823 174.700 0.099 0.000 1.042 21 T CA 4.552 66.707 62.100 0.093 0.000 1.140 21 T CB -0.564 68.355 68.868 0.085 0.000 0.864 21 T HN 0.085 8.393 8.240 0.113 0.000 0.455 22 L N 0.984 122.293 121.223 0.144 0.000 2.072 22 L HA -0.312 nan 4.340 nan 0.000 0.205 22 L C 1.684 178.639 176.870 0.142 0.000 1.079 22 L CA 3.105 58.024 54.840 0.132 0.000 0.752 22 L CB -0.576 41.560 42.059 0.129 0.000 0.906 22 L HN -0.282 8.055 8.230 0.180 0.000 0.436 23 R N -0.545 120.073 120.500 0.196 0.000 2.094 23 R HA -0.422 nan 4.340 nan 0.000 0.239 23 R C 2.400 178.666 176.300 -0.056 0.000 1.137 23 R CA 3.411 59.494 56.100 -0.029 0.000 0.943 23 R CB -0.411 29.601 30.300 -0.480 0.000 0.850 23 R HN -0.276 8.179 8.270 0.309 0.000 0.433 24 K N -2.003 118.385 120.400 -0.020 0.000 2.026 24 K HA -0.258 nan 4.320 nan 0.000 0.208 24 K C 2.875 179.478 176.600 0.005 0.000 1.048 24 K CA 2.613 58.894 56.287 -0.011 0.000 0.929 24 K CB -0.516 31.991 32.500 0.011 0.000 0.713 24 K HN -0.210 8.050 8.250 0.016 0.000 0.439 25 A N -1.242 121.594 122.820 0.027 0.000 2.032 25 A HA -0.221 nan 4.320 nan 0.000 0.221 25 A C 1.513 179.111 177.584 0.024 0.000 1.165 25 A CA 2.840 54.896 52.037 0.032 0.000 0.645 25 A CB -0.612 18.418 19.000 0.050 0.000 0.807 25 A HN 0.220 8.285 8.150 0.041 0.109 0.453 26 M N -3.846 115.762 119.600 0.013 0.000 2.516 26 M HA -0.102 nan 4.480 nan 0.000 0.259 26 M C 0.877 177.173 176.300 -0.008 0.000 1.146 26 M CA 0.526 55.830 55.300 0.006 0.000 1.122 26 M CB 0.915 33.518 32.600 0.005 0.000 1.341 26 M HN -0.641 7.514 8.290 0.012 0.142 0.478 27 K N 0.012 120.398 120.400 -0.024 0.000 2.550 27 K HA -0.182 nan 4.320 nan 0.000 0.280 27 K C 0.175 176.764 176.600 -0.018 0.000 0.987 27 K CA 1.498 57.764 56.287 -0.035 0.000 1.048 27 K CB 0.357 32.828 32.500 -0.048 0.000 0.879 27 K HN -0.594 7.539 8.250 -0.026 0.102 0.491 28 G N 3.097 111.886 108.800 -0.018 0.000 2.693 28 G HA2 -0.321 nan 3.960 nan 0.000 0.226 28 G HA3 -0.321 nan 3.960 nan 0.000 0.226 28 G C -1.489 173.408 174.900 -0.004 0.000 1.354 28 G CA -0.463 44.631 45.100 -0.010 0.000 0.873 28 G HN 0.124 8.400 8.290 -0.024 0.000 0.562 29 I N 1.688 122.257 120.570 -0.002 0.000 2.720 29 I HA 0.462 nan 4.170 nan 0.000 0.287 29 I C 1.218 177.337 176.117 0.004 0.000 1.090 29 I CA 2.478 63.779 61.300 0.001 0.000 1.384 29 I CB 0.801 38.802 38.000 0.001 0.000 1.420 29 I HN 1.058 9.266 8.210 -0.003 0.000 0.575 30 G N 6.572 115.377 108.800 0.008 0.000 2.750 30 G HA2 -0.222 nan 3.960 nan 0.000 0.228 30 G HA3 -0.222 nan 3.960 nan 0.000 0.228 30 G C -2.027 172.883 174.900 0.017 0.000 1.367 30 G CA -0.407 44.701 45.100 0.012 0.000 0.871 30 G HN 0.313 8.607 8.290 0.007 0.000 0.560 31 T N 0.347 114.916 114.554 0.024 0.000 2.942 31 T HA 0.126 nan 4.350 nan 0.000 0.327 31 T C -1.590 173.133 174.700 0.039 0.000 1.360 31 T CA -0.410 61.712 62.100 0.036 0.000 1.055 31 T CB 3.666 72.570 68.868 0.059 0.000 1.261 31 T HN -0.354 7.899 8.240 0.022 0.000 0.485 32 D N 2.771 123.198 120.400 0.044 0.000 2.485 32 D HA 0.277 nan 4.640 nan 0.000 0.229 32 D C 0.070 176.412 176.300 0.071 0.000 1.101 32 D CA -2.547 51.478 54.000 0.042 0.000 0.906 32 D CB 0.679 41.499 40.800 0.034 0.000 1.019 32 D HN 0.434 8.734 8.370 0.046 0.098 0.516 33 E N 5.474 125.718 120.200 0.072 0.000 2.204 33 E HA -0.318 nan 4.350 nan 0.000 0.194 33 E C 1.607 178.267 176.600 0.102 0.000 0.989 33 E CA 3.281 59.757 56.400 0.126 0.000 0.824 33 E CB -0.141 29.564 29.700 0.009 0.000 0.756 33 E HN 0.045 8.431 8.360 0.043 0.000 0.477 34 K N -1.131 119.297 120.400 0.047 0.000 2.148 34 K HA -0.193 nan 4.320 nan 0.000 0.204 34 K C 2.498 179.156 176.600 0.096 0.000 1.050 34 K CA 2.515 58.831 56.287 0.048 0.000 0.942 34 K CB -0.550 31.959 32.500 0.014 0.000 0.724 34 K HN -0.477 7.889 8.250 0.035 -0.096 0.446 35 S N 0.478 116.232 115.700 0.091 0.000 2.387 35 S HA -0.216 nan 4.470 nan 0.000 0.226 35 S C 1.589 176.274 174.600 0.142 0.000 1.026 35 S CA 2.842 61.110 58.200 0.112 0.000 0.972 35 S CB -0.263 62.983 63.200 0.076 0.000 0.814 35 S HN -0.698 7.875 8.310 0.068 -0.222 0.477 36 I N 1.829 122.481 120.570 0.135 0.000 2.252 36 I HA -0.503 nan 4.170 nan 0.000 0.245 36 I C 1.249 177.447 176.117 0.135 0.000 1.102 36 I CA 4.478 65.849 61.300 0.119 0.000 1.385 36 I CB 0.077 38.152 38.000 0.125 0.000 1.064 36 I HN -0.612 7.589 8.210 0.137 0.090 0.414 37 T N 1.719 116.401 114.554 0.213 0.000 2.720 37 T HA -0.363 nan 4.350 nan 0.000 0.268 37 T C 1.803 176.573 174.700 0.117 0.000 1.037 37 T CA 5.460 67.678 62.100 0.197 0.000 1.144 37 T CB -0.684 68.302 68.868 0.197 0.000 0.864 37 T HN 0.462 8.856 8.240 0.257 0.000 0.444 38 H N 2.650 121.754 119.070 0.057 0.000 2.299 38 H HA -0.208 nan 4.556 nan 0.000 0.302 38 H C 1.765 177.102 175.328 0.014 0.000 1.078 38 H CA 3.765 59.833 56.048 0.033 0.000 1.323 38 H CB -0.048 29.731 29.762 0.029 0.000 1.381 38 H HN -0.556 7.762 8.280 0.231 0.100 0.498 39 I N -0.849 119.682 120.570 -0.065 0.000 2.252 39 I HA -0.537 nan 4.170 nan 0.000 0.245 39 I C 1.867 177.911 176.117 -0.121 0.000 1.102 39 I CA 4.046 65.272 61.300 -0.125 0.000 1.385 39 I CB -0.078 37.929 38.000 0.010 0.000 1.064 39 I HN -0.312 7.950 8.210 0.086 0.000 0.414 40 L N -2.166 119.015 121.223 -0.070 0.000 2.027 40 L HA -0.359 nan 4.340 nan 0.000 0.206 40 L C 2.357 179.173 176.870 -0.091 0.000 1.074 40 L CA 3.097 57.893 54.840 -0.074 0.000 0.745 40 L CB -0.465 41.558 42.059 -0.060 0.000 0.898 40 L HN -0.230 7.981 8.230 -0.032 0.000 0.433 41 A N -2.728 120.042 122.820 -0.083 0.000 2.066 41 A HA -0.128 nan 4.320 nan 0.000 0.218 41 A C 1.277 178.798 177.584 -0.104 0.000 1.157 41 A CA 2.682 54.675 52.037 -0.074 0.000 0.670 41 A CB -0.118 18.864 19.000 -0.031 0.000 0.804 41 A HN -0.111 7.999 8.150 -0.066 0.000 0.453 42 T N -6.745 107.699 114.554 -0.184 0.000 3.145 42 T HA 0.082 nan 4.350 nan 0.000 0.255 42 T C -0.408 174.227 174.700 -0.107 0.000 1.039 42 T CA -0.891 61.114 62.100 -0.158 0.000 0.928 42 T CB -0.089 68.611 68.868 -0.280 0.000 1.029 42 T HN -0.488 7.601 8.240 -0.251 0.000 0.554 43 R N 0.988 121.409 120.500 -0.131 0.000 2.562 43 R HA 0.446 nan 4.340 nan 0.000 0.298 43 R C -1.468 174.742 176.300 -0.149 0.000 0.961 43 R CA -2.948 53.060 56.100 -0.153 0.000 0.881 43 R CB 2.129 32.325 30.300 -0.174 0.000 1.159 43 R HN -0.872 7.247 8.270 -0.136 0.069 0.450 44 S N 2.275 117.871 115.700 -0.173 0.000 2.608 44 S HA 0.024 nan 4.470 nan 0.000 0.261 44 S C 1.055 175.563 174.600 -0.152 0.000 1.314 44 S CA -0.358 57.757 58.200 -0.141 0.000 0.992 44 S CB 1.234 64.358 63.200 -0.126 0.000 0.935 44 S HN 0.036 8.477 8.310 -0.218 -0.262 0.564 45 N N 2.532 121.162 118.700 -0.115 0.000 2.104 45 N HA -0.396 nan 4.740 nan 0.000 0.190 45 N C 1.375 176.826 175.510 -0.099 0.000 1.024 45 N CA 3.597 56.586 53.050 -0.103 0.000 0.853 45 N CB -0.064 38.375 38.487 -0.081 0.000 1.008 45 N HN 0.113 8.876 8.380 -0.098 -0.443 0.424 46 A N -1.323 121.436 122.820 -0.102 0.000 1.969 46 A HA -0.231 nan 4.320 nan 0.000 0.218 46 A C 2.276 179.782 177.584 -0.130 0.000 1.169 46 A CA 2.776 54.760 52.037 -0.087 0.000 0.635 46 A CB -0.749 18.205 19.000 -0.076 0.000 0.810 46 A HN 0.362 8.452 8.150 -0.101 0.000 0.445 47 Q N -1.602 118.027 119.800 -0.284 0.000 2.079 47 Q HA -0.390 nan 4.340 nan 0.000 0.200 47 Q C 2.660 178.542 176.000 -0.198 0.000 0.974 47 Q CA 3.272 58.734 55.803 -0.569 0.000 0.840 47 Q CB -0.157 27.930 28.738 -1.085 0.000 0.898 47 Q HN -0.387 7.717 8.270 -0.277 0.000 0.430 48 R N -0.456 119.964 120.500 -0.132 0.000 2.096 48 R HA -0.365 nan 4.340 nan 0.000 0.235 48 R C 2.663 178.972 176.300 0.015 0.000 1.127 48 R CA 3.613 59.694 56.100 -0.032 0.000 0.968 48 R CB -0.275 29.985 30.300 -0.065 0.000 0.861 48 R HN 0.069 8.159 8.270 -0.175 0.075 0.440 49 Q N -1.834 117.966 119.800 -0.001 0.000 2.170 49 Q HA -0.273 nan 4.340 nan 0.000 0.203 49 Q C 2.716 178.763 176.000 0.078 0.000 0.976 49 Q CA 2.496 58.316 55.803 0.028 0.000 0.858 49 Q CB -0.936 27.810 28.738 0.012 0.000 0.907 49 Q HN 0.081 8.258 8.270 -0.036 0.072 0.433 50 Q N -0.016 119.858 119.800 0.123 0.000 2.046 50 Q HA -0.269 nan 4.340 nan 0.000 0.200 50 Q C 2.546 178.673 176.000 0.211 0.000 0.975 50 Q CA 3.074 58.995 55.803 0.196 0.000 0.836 50 Q CB 0.032 28.969 28.738 0.333 0.000 0.896 50 Q HN -0.451 7.777 8.270 0.092 0.097 0.428 51 I N 0.494 121.226 120.570 0.270 0.000 2.151 51 I HA -0.616 nan 4.170 nan 0.000 0.243 51 I C 1.775 177.997 176.117 0.175 0.000 1.080 51 I CA 4.195 65.625 61.300 0.217 0.000 1.339 51 I CB -0.473 37.656 38.000 0.216 0.000 1.039 51 I HN 0.068 8.471 8.210 0.322 0.000 0.409 52 K N -0.793 119.686 120.400 0.132 0.000 2.032 52 K HA -0.432 nan 4.320 nan 0.000 0.209 52 K C 2.478 179.167 176.600 0.148 0.000 1.048 52 K CA 4.267 60.628 56.287 0.122 0.000 0.927 52 K CB -0.224 32.323 32.500 0.077 0.000 0.712 52 K HN -0.181 8.137 8.250 0.113 0.000 0.441 53 T N 1.862 116.484 114.554 0.113 0.000 2.777 53 T HA -0.245 nan 4.350 nan 0.000 0.266 53 T C 2.284 177.019 174.700 0.059 0.000 1.040 53 T CA 4.984 67.133 62.100 0.082 0.000 1.141 53 T CB -0.709 68.196 68.868 0.062 0.000 0.868 53 T HN -0.568 7.736 8.240 0.107 0.000 0.444 54 D N 2.467 122.905 120.400 0.063 0.000 2.144 54 D HA -0.178 nan 4.640 nan 0.000 0.200 54 D C 1.519 177.823 176.300 0.006 0.000 0.978 54 D CA 3.510 57.512 54.000 0.002 0.000 0.833 54 D CB -0.500 40.298 40.800 -0.004 0.000 0.961 54 D HN -0.464 7.957 8.370 0.085 0.000 0.470 55 Y N 0.550 120.858 120.300 0.014 0.000 2.089 55 Y HA -0.454 nan 4.550 nan 0.000 0.282 55 Y C 1.685 177.604 175.900 0.032 0.000 1.139 55 Y CA 4.599 62.758 58.100 0.100 0.000 1.123 55 Y CB 0.109 38.661 38.460 0.155 0.000 0.980 55 Y HN 0.223 8.599 8.280 0.278 0.071 0.493 56 T N 0.764 115.442 114.554 0.207 0.000 2.778 56 T HA -0.459 nan 4.350 nan 0.000 0.269 56 T C 2.508 177.148 174.700 -0.100 0.000 1.050 56 T CA 4.624 66.719 62.100 -0.009 0.000 1.137 56 T CB -0.742 68.052 68.868 -0.124 0.000 0.860 56 T HN -0.265 8.142 8.240 0.279 0.000 0.468 57 T N 3.931 118.415 114.554 -0.117 0.000 2.942 57 T HA -0.100 nan 4.350 nan 0.000 0.265 57 T C 1.470 176.011 174.700 -0.266 0.000 1.062 57 T CA 3.322 65.332 62.100 -0.150 0.000 1.139 57 T CB -0.497 68.302 68.868 -0.114 0.000 0.883 57 T HN -0.334 7.769 8.240 -0.078 0.089 0.468 58 L N -0.811 120.133 121.223 -0.465 0.000 2.044 58 L HA -0.209 nan 4.340 nan 0.000 0.205 58 L C 1.388 177.721 176.870 -0.895 0.000 1.075 58 L CA 3.223 57.547 54.840 -0.860 0.000 0.747 58 L CB 0.559 41.721 42.059 -1.495 0.000 0.903 58 L HN 0.019 7.998 8.230 -0.418 0.000 0.435 59 F N -5.775 114.013 119.950 -0.270 0.000 2.704 59 F HA 0.154 nan 4.527 nan 0.000 0.304 59 F C 0.801 176.511 175.800 -0.149 0.000 1.094 59 F CA -0.785 57.065 58.000 -0.251 0.000 1.275 59 F CB 0.490 39.218 39.000 -0.452 0.000 1.073 59 F HN 0.002 7.976 8.300 -0.543 0.000 0.586 60 G N -2.076 106.709 108.800 -0.026 0.000 2.166 60 G HA2 -0.398 nan 3.960 nan 0.000 0.260 60 G HA3 -0.398 nan 3.960 nan 0.000 0.260 60 G C -0.884 174.002 174.900 -0.024 0.000 0.986 60 G CA 0.555 45.635 45.100 -0.034 0.000 0.683 60 G HN -0.254 7.881 8.290 -0.102 0.094 0.527 61 K N -0.826 119.589 120.400 0.026 0.000 2.435 61 K HA 0.385 nan 4.320 nan 0.000 0.251 61 K C -1.735 174.888 176.600 0.039 0.000 0.954 61 K CA -1.418 54.900 56.287 0.052 0.000 0.820 61 K CB 2.905 35.492 32.500 0.145 0.000 1.292 61 K HN -0.676 7.593 8.250 0.088 0.034 0.436 62 H N 0.605 119.769 119.070 0.157 0.000 2.511 62 H HA 0.145 nan 4.556 nan 0.000 0.346 62 H C 0.723 176.067 175.328 0.027 0.000 1.128 62 H CA 0.232 56.352 56.048 0.120 0.000 1.342 62 H CB 1.288 31.077 29.762 0.044 0.000 1.470 62 H HN 0.061 8.631 8.280 0.226 -0.154 0.546 63 L N 2.651 123.864 121.223 -0.017 0.000 2.083 63 L HA -0.400 nan 4.340 nan 0.000 0.209 63 L C 1.009 177.768 176.870 -0.186 0.000 1.083 63 L CA 3.816 58.411 54.840 -0.409 0.000 0.752 63 L CB -0.030 41.760 42.059 -0.448 0.000 0.899 63 L HN 0.575 8.858 8.230 0.087 0.000 0.433 64 E N -1.451 118.714 120.200 -0.058 0.000 2.110 64 E HA -0.426 nan 4.350 nan 0.000 0.193 64 E C 2.013 178.589 176.600 -0.039 0.000 0.988 64 E CA 4.040 60.405 56.400 -0.058 0.000 0.804 64 E CB -1.055 28.620 29.700 -0.040 0.000 0.745 64 E HN 0.325 8.689 8.360 0.006 0.000 0.458 65 D N -2.608 117.798 120.400 0.009 0.000 2.183 65 D HA -0.216 nan 4.640 nan 0.000 0.203 65 D C 2.457 178.760 176.300 0.005 0.000 0.969 65 D CA 3.300 57.313 54.000 0.023 0.000 0.842 65 D CB -0.771 40.075 40.800 0.076 0.000 0.957 65 D HN 0.063 8.467 8.370 0.057 0.000 0.484 66 E N 0.156 120.350 120.200 -0.011 0.000 2.047 66 E HA -0.215 nan 4.350 nan 0.000 0.191 66 E C 2.780 179.346 176.600 -0.056 0.000 0.987 66 E CA 2.685 59.069 56.400 -0.026 0.000 0.799 66 E CB -0.011 29.653 29.700 -0.059 0.000 0.752 66 E HN -0.688 7.649 8.360 -0.014 0.015 0.449 67 L N -0.799 120.367 121.223 -0.095 0.000 2.056 67 L HA -0.357 nan 4.340 nan 0.000 0.207 67 L C 1.914 178.742 176.870 -0.070 0.000 1.078 67 L CA 3.072 57.853 54.840 -0.098 0.000 0.749 67 L CB -0.564 41.412 42.059 -0.138 0.000 0.901 67 L HN 0.084 8.241 8.230 -0.122 0.000 0.433 68 K N -0.743 119.624 120.400 -0.055 0.000 2.103 68 K HA -0.343 nan 4.320 nan 0.000 0.207 68 K C 2.004 178.591 176.600 -0.023 0.000 1.048 68 K CA 3.252 59.516 56.287 -0.039 0.000 0.930 68 K CB -0.204 32.280 32.500 -0.026 0.000 0.716 68 K HN 0.199 8.417 8.250 -0.054 0.000 0.444 69 S N -1.811 113.880 115.700 -0.015 0.000 2.371 69 S HA -0.134 nan 4.470 nan 0.000 0.224 69 S C 1.658 176.256 174.600 -0.003 0.000 1.029 69 S CA 2.659 60.856 58.200 -0.005 0.000 0.978 69 S CB 0.154 63.355 63.200 0.001 0.000 0.833 69 S HN -0.568 7.733 8.310 -0.016 -0.000 0.466 70 E N 0.642 120.838 120.200 -0.006 0.000 2.112 70 E HA -0.088 nan 4.350 nan 0.000 0.190 70 E C 0.492 177.104 176.600 0.020 0.000 0.979 70 E CA 1.824 58.228 56.400 0.007 0.000 0.814 70 E CB 0.773 30.477 29.700 0.007 0.000 0.762 70 E HN -0.560 7.790 8.360 -0.017 0.000 0.460 71 L N -2.082 119.142 121.223 0.002 0.000 2.376 71 L HA 0.168 nan 4.340 nan 0.000 0.267 71 L C -0.865 176.014 176.870 0.015 0.000 1.035 71 L CA -0.474 54.381 54.840 0.025 0.000 0.800 71 L CB 1.509 43.540 42.059 -0.046 0.000 1.290 71 L HN 0.247 8.361 8.230 -0.023 0.102 0.462 72 S N -1.447 114.276 115.700 0.040 0.000 2.579 72 S HA 0.138 nan 4.470 nan 0.000 0.272 72 S C 0.019 174.624 174.600 0.009 0.000 1.141 72 S CA -0.718 57.492 58.200 0.018 0.000 0.843 72 S CB 2.666 65.880 63.200 0.023 0.000 1.122 72 S HN -0.079 8.287 8.310 0.094 0.000 0.468 73 G N 3.607 112.392 108.800 -0.024 0.000 2.596 73 G HA2 -0.484 nan 3.960 nan 0.000 0.295 73 G HA3 -0.484 nan 3.960 nan 0.000 0.295 73 G C 0.414 175.243 174.900 -0.118 0.000 1.240 73 G CA 1.318 46.381 45.100 -0.060 0.000 0.985 73 G HN 0.596 8.872 8.290 -0.023 0.000 0.555 74 N N 1.943 120.506 118.700 -0.228 0.000 2.300 74 N HA -0.054 nan 4.740 nan 0.000 0.179 74 N C 1.679 176.963 175.510 -0.377 0.000 1.016 74 N CA 2.115 54.861 53.050 -0.507 0.000 0.876 74 N CB -0.240 37.538 38.487 -1.182 0.000 0.979 74 N HN 0.188 8.448 8.380 -0.201 0.000 0.432 75 Y N 1.220 121.379 120.300 -0.235 0.000 2.181 75 Y HA -0.349 nan 4.550 nan 0.000 0.288 75 Y C 1.392 177.268 175.900 -0.040 0.000 1.146 75 Y CA 2.248 60.331 58.100 -0.028 0.000 1.164 75 Y CB -0.028 38.442 38.460 0.017 0.000 0.982 75 Y HN -0.340 7.958 8.280 0.030 0.000 0.515 76 E N -0.647 119.472 120.200 -0.136 0.000 2.058 76 E HA -0.531 nan 4.350 nan 0.000 0.194 76 E C 1.926 178.434 176.600 -0.154 0.000 0.997 76 E CA 3.321 59.612 56.400 -0.182 0.000 0.801 76 E CB -0.180 29.464 29.700 -0.093 0.000 0.746 76 E HN -0.493 7.848 8.360 -0.032 0.000 0.450 77 A N -1.577 121.178 122.820 -0.107 0.000 1.872 77 A HA -0.177 nan 4.320 nan 0.000 0.214 77 A C 1.965 179.524 177.584 -0.041 0.000 1.187 77 A CA 2.981 54.985 52.037 -0.056 0.000 0.614 77 A CB -0.810 18.166 19.000 -0.039 0.000 0.826 77 A HN -0.403 7.678 8.150 -0.115 0.000 0.442 78 A N -1.958 120.849 122.820 -0.021 0.000 1.933 78 A HA -0.315 nan 4.320 nan 0.000 0.218 78 A C 1.944 179.481 177.584 -0.077 0.000 1.175 78 A CA 2.854 54.914 52.037 0.039 0.000 0.628 78 A CB -0.683 18.464 19.000 0.245 0.000 0.814 78 A HN 0.041 8.164 8.150 -0.045 0.000 0.444 79 A N -1.097 121.607 122.820 -0.195 0.000 1.902 79 A HA -0.225 nan 4.320 nan 0.000 0.217 79 A C 2.147 179.614 177.584 -0.195 0.000 1.181 79 A CA 2.831 54.712 52.037 -0.260 0.000 0.623 79 A CB -0.460 18.262 19.000 -0.463 0.000 0.818 79 A HN -0.118 7.884 8.150 -0.248 0.000 0.443 80 L N -2.490 118.634 121.223 -0.166 0.000 2.156 80 L HA -0.248 nan 4.340 nan 0.000 0.208 80 L C 2.055 178.841 176.870 -0.139 0.000 1.095 80 L CA 1.660 56.425 54.840 -0.125 0.000 0.770 80 L CB -0.833 41.176 42.059 -0.083 0.000 0.914 80 L HN -0.135 7.993 8.230 -0.170 0.000 0.439 81 A N -0.748 121.972 122.820 -0.166 0.000 1.933 81 A HA -0.235 nan 4.320 nan 0.000 0.218 81 A C 2.743 180.010 177.584 -0.527 0.000 1.175 81 A CA 2.953 54.762 52.037 -0.380 0.000 0.628 81 A CB -0.721 18.097 19.000 -0.304 0.000 0.814 81 A HN 0.121 8.117 8.150 -0.122 0.082 0.444 82 L N -3.060 117.972 121.223 -0.319 0.000 2.291 82 L HA -0.143 nan 4.340 nan 0.000 0.214 82 L C 0.791 177.536 176.870 -0.208 0.000 1.120 82 L CA 2.225 56.909 54.840 -0.260 0.000 0.799 82 L CB 0.081 42.036 42.059 -0.173 0.000 0.925 82 L HN -0.524 7.455 8.230 -0.239 0.108 0.446 83 L N -3.711 117.403 121.223 -0.182 0.000 2.477 83 L HA -0.083 nan 4.340 nan 0.000 0.220 83 L C -0.031 176.775 176.870 -0.107 0.000 1.106 83 L CA 0.023 54.789 54.840 -0.125 0.000 0.851 83 L CB 0.087 42.082 42.059 -0.106 0.000 0.994 83 L HN -0.832 7.115 8.230 -0.194 0.167 0.462 84 R N -1.135 119.286 120.500 -0.131 0.000 2.590 84 R HA -0.110 nan 4.340 nan 0.000 0.274 84 R C -0.384 175.887 176.300 -0.048 0.000 1.061 84 R CA -1.111 54.952 56.100 -0.062 0.000 1.081 84 R CB -0.153 30.153 30.300 0.009 0.000 0.984 84 R HN -0.902 7.246 8.270 -0.203 0.000 0.448 85 K N 4.063 124.461 120.400 -0.003 0.000 2.448 85 K HA 0.072 nan 4.320 nan 0.000 0.278 85 K C -0.446 176.190 176.600 0.059 0.000 1.009 85 K CA -0.782 55.511 56.287 0.010 0.000 0.995 85 K CB 0.590 33.095 32.500 0.008 0.000 0.917 85 K HN -0.223 8.166 8.250 0.002 -0.138 0.481 86 P HA -0.244 nan 4.420 nan 0.000 0.216 86 P C 0.185 177.586 177.300 0.169 0.000 1.150 86 P CA 2.510 65.680 63.100 0.116 0.000 0.837 86 P CB 0.068 31.810 31.700 0.069 0.000 0.786 87 D N -3.813 116.654 120.400 0.112 0.000 2.149 87 D HA -0.279 nan 4.640 nan 0.000 0.201 87 D C 1.891 178.258 176.300 0.111 0.000 0.972 87 D CA 2.752 56.812 54.000 0.100 0.000 0.835 87 D CB -1.469 39.373 40.800 0.070 0.000 0.966 87 D HN 0.408 8.797 8.370 0.083 0.031 0.476 88 E N 0.204 120.467 120.200 0.105 0.000 2.152 88 E HA -0.213 nan 4.350 nan 0.000 0.192 88 E C 2.381 179.074 176.600 0.155 0.000 0.983 88 E CA 2.160 58.610 56.400 0.084 0.000 0.818 88 E CB -0.100 29.625 29.700 0.042 0.000 0.758 88 E HN -0.646 7.770 8.360 0.094 0.000 0.467 89 F N 1.531 121.500 119.950 0.031 0.000 2.113 89 F HA -0.247 nan 4.527 nan 0.000 0.297 89 F C 0.690 176.541 175.800 0.084 0.000 1.103 89 F CA 2.796 60.823 58.000 0.045 0.000 1.248 89 F CB 0.171 39.189 39.000 0.029 0.000 0.999 89 F HN -0.135 8.349 8.300 0.306 0.000 0.475 90 L N -2.150 119.076 121.223 0.005 0.000 2.093 90 L HA -0.425 nan 4.340 nan 0.000 0.208 90 L C 1.805 178.698 176.870 0.040 0.000 1.085 90 L CA 2.901 57.694 54.840 -0.078 0.000 0.755 90 L CB -0.544 41.531 42.059 0.028 0.000 0.904 90 L HN -0.667 7.659 8.230 0.160 0.000 0.435 91 A N -1.968 120.940 122.820 0.147 0.000 2.015 91 A HA -0.334 nan 4.320 nan 0.000 0.219 91 A C 1.803 179.621 177.584 0.390 0.000 1.163 91 A CA 3.134 55.362 52.037 0.320 0.000 0.646 91 A CB -1.023 18.145 19.000 0.280 0.000 0.806 91 A HN -0.143 8.085 8.150 0.130 0.000 0.448 92 E N -1.158 119.178 120.200 0.226 0.000 2.072 92 E HA -0.314 nan 4.350 nan 0.000 0.190 92 E C 2.223 178.912 176.600 0.148 0.000 0.982 92 E CA 3.039 59.587 56.400 0.246 0.000 0.803 92 E CB -0.093 29.706 29.700 0.165 0.000 0.755 92 E HN -0.311 7.934 8.360 0.140 0.199 0.453 93 Q N -0.717 119.063 119.800 -0.032 0.000 2.135 93 Q HA -0.281 nan 4.340 nan 0.000 0.204 93 Q C 2.986 179.004 176.000 0.030 0.000 0.981 93 Q CA 2.457 58.208 55.803 -0.086 0.000 0.856 93 Q CB -0.418 28.171 28.738 -0.248 0.000 0.902 93 Q HN 0.077 8.198 8.270 -0.133 0.069 0.425 94 L N -1.225 120.060 121.223 0.104 0.000 2.017 94 L HA -0.450 nan 4.340 nan 0.000 0.208 94 L C 1.740 178.708 176.870 0.163 0.000 1.073 94 L CA 3.179 58.098 54.840 0.132 0.000 0.745 94 L CB -0.537 41.625 42.059 0.173 0.000 0.894 94 L HN 0.209 8.506 8.230 0.112 0.000 0.432 95 H N -0.266 118.887 119.070 0.138 0.000 2.290 95 H HA -0.446 nan 4.556 nan 0.000 0.298 95 H C 1.660 176.959 175.328 -0.048 0.000 1.087 95 H CA 4.156 60.185 56.048 -0.032 0.000 1.291 95 H CB 0.010 29.537 29.762 -0.392 0.000 1.369 95 H HN -0.621 7.898 8.280 0.400 0.000 0.492 96 A N -2.046 120.798 122.820 0.040 0.000 2.024 96 A HA -0.315 nan 4.320 nan 0.000 0.220 96 A C 1.453 179.012 177.584 -0.041 0.000 1.164 96 A CA 2.698 54.724 52.037 -0.018 0.000 0.643 96 A CB -0.933 18.091 19.000 0.040 0.000 0.806 96 A HN 0.062 8.297 8.150 0.141 0.000 0.451 97 A N -2.277 120.535 122.820 -0.015 0.000 1.897 97 A HA -0.185 nan 4.320 nan 0.000 0.215 97 A C 2.248 179.819 177.584 -0.023 0.000 1.181 97 A CA 2.382 54.417 52.037 -0.005 0.000 0.620 97 A CB 0.039 19.051 19.000 0.021 0.000 0.821 97 A HN -0.423 7.610 8.150 0.010 0.124 0.443 98 M N -2.320 117.252 119.600 -0.047 0.000 2.216 98 M HA -0.181 nan 4.480 nan 0.000 0.264 98 M C 2.247 178.482 176.300 -0.109 0.000 1.080 98 M CA 3.370 58.633 55.300 -0.061 0.000 1.153 98 M CB 0.696 33.261 32.600 -0.059 0.000 1.356 98 M HN -0.233 8.030 8.290 -0.044 0.000 0.432 99 K N -1.607 118.663 120.400 -0.218 0.000 2.862 99 K HA 0.027 nan 4.320 nan 0.000 0.229 99 K C 0.170 176.668 176.600 -0.170 0.000 1.107 99 K CA -0.980 55.164 56.287 -0.238 0.000 1.222 99 K CB -2.166 30.056 32.500 -0.463 0.000 1.067 99 K HN -0.204 7.876 8.250 -0.283 0.000 0.464 100 G N -1.070 107.667 108.800 -0.104 0.000 3.039 100 G HA2 0.189 nan 3.960 nan 0.000 0.159 100 G HA3 0.189 nan 3.960 nan 0.000 0.159 100 G C -1.059 173.815 174.900 -0.044 0.000 1.284 100 G CA -1.183 43.877 45.100 -0.066 0.000 0.996 100 G HN -0.426 7.745 8.290 -0.089 0.066 0.592 101 L N 2.388 123.593 121.223 -0.029 0.000 2.325 101 L HA -0.071 nan 4.340 nan 0.000 0.284 101 L C 0.255 177.114 176.870 -0.019 0.000 1.089 101 L CA 0.411 55.238 54.840 -0.021 0.000 0.836 101 L CB -0.466 41.584 42.059 -0.015 0.000 1.184 101 L HN 0.098 8.311 8.230 -0.027 0.000 0.444 102 G N 4.254 113.043 108.800 -0.017 0.000 2.587 102 G HA2 -0.169 nan 3.960 nan 0.000 0.212 102 G HA3 -0.169 nan 3.960 nan 0.000 0.212 102 G C -1.995 172.898 174.900 -0.012 0.000 1.327 102 G CA -0.730 44.361 45.100 -0.013 0.000 0.898 102 G HN 0.114 8.393 8.290 -0.018 0.000 0.551 103 T N 1.506 116.057 114.554 -0.004 0.000 2.971 103 T HA 0.203 nan 4.350 nan 0.000 0.304 103 T C -1.722 172.986 174.700 0.014 0.000 1.038 103 T CA -0.044 62.062 62.100 0.009 0.000 1.007 103 T CB 3.027 71.914 68.868 0.032 0.000 1.055 103 T HN 0.102 8.338 8.240 -0.006 0.000 0.451 104 D N 5.037 125.450 120.400 0.021 0.000 2.494 104 D HA 0.223 nan 4.640 nan 0.000 0.217 104 D C 0.385 176.719 176.300 0.056 0.000 1.153 104 D CA -2.239 51.778 54.000 0.028 0.000 0.954 104 D CB 0.314 41.131 40.800 0.028 0.000 1.034 104 D HN 0.086 8.343 8.370 0.017 0.123 0.518 105 E N 4.755 124.984 120.200 0.048 0.000 2.130 105 E HA -0.447 nan 4.350 nan 0.000 0.196 105 E C 1.839 178.512 176.600 0.122 0.000 0.998 105 E CA 3.681 60.131 56.400 0.083 0.000 0.806 105 E CB -0.092 29.561 29.700 -0.078 0.000 0.738 105 E HN -0.195 8.150 8.360 0.015 0.023 0.459 106 N N -1.319 117.423 118.700 0.069 0.000 2.216 106 N HA -0.201 nan 4.740 nan 0.000 0.183 106 N C 1.633 177.213 175.510 0.116 0.000 1.017 106 N CA 2.254 55.357 53.050 0.089 0.000 0.861 106 N CB 0.235 38.755 38.487 0.056 0.000 0.986 106 N HN -0.443 8.015 8.380 0.040 -0.054 0.428 107 A N 0.845 123.722 122.820 0.095 0.000 1.902 107 A HA -0.240 nan 4.320 nan 0.000 0.217 107 A C 1.849 179.492 177.584 0.099 0.000 1.181 107 A CA 2.920 55.012 52.037 0.092 0.000 0.623 107 A CB -0.686 18.348 19.000 0.057 0.000 0.818 107 A HN -0.521 7.839 8.150 0.076 -0.165 0.443 108 L N -2.287 118.998 121.223 0.104 0.000 2.079 108 L HA -0.453 nan 4.340 nan 0.000 0.210 108 L C 2.289 179.215 176.870 0.095 0.000 1.081 108 L CA 3.108 57.999 54.840 0.085 0.000 0.752 108 L CB -0.444 41.672 42.059 0.095 0.000 0.896 108 L HN -0.634 7.663 8.230 0.111 0.000 0.433 109 I N -0.682 119.988 120.570 0.166 0.000 2.353 109 I HA -0.555 nan 4.170 nan 0.000 0.248 109 I C 2.177 178.372 176.117 0.130 0.000 1.119 109 I CA 4.121 65.511 61.300 0.150 0.000 1.417 109 I CB -0.480 37.638 38.000 0.196 0.000 1.078 109 I HN -0.292 8.040 8.210 0.204 0.000 0.421 110 D N 0.743 121.258 120.400 0.193 0.000 2.144 110 D HA -0.278 nan 4.640 nan 0.000 0.199 110 D C 2.375 178.809 176.300 0.224 0.000 0.984 110 D CA 3.832 57.995 54.000 0.272 0.000 0.834 110 D CB -0.322 40.670 40.800 0.320 0.000 0.955 110 D HN -0.283 8.201 8.370 0.190 0.000 0.465 111 I N -1.650 119.006 120.570 0.143 0.000 2.339 111 I HA -0.260 nan 4.170 nan 0.000 0.245 111 I C 2.068 178.218 176.117 0.054 0.000 1.096 111 I CA 3.695 65.056 61.300 0.102 0.000 1.408 111 I CB 0.516 38.551 38.000 0.059 0.000 1.092 111 I HN -0.325 7.950 8.210 0.127 0.011 0.423 112 L N -2.653 118.579 121.223 0.015 0.000 2.307 112 L HA 0.015 nan 4.340 nan 0.000 0.211 112 L C 1.645 178.493 176.870 -0.036 0.000 1.099 112 L CA 2.106 56.928 54.840 -0.031 0.000 0.816 112 L CB 0.607 42.619 42.059 -0.079 0.000 0.952 112 L HN -0.088 8.155 8.230 0.023 0.000 0.455 113 C N -3.317 115.965 119.300 -0.030 0.000 2.697 113 C HA 0.044 nan 4.460 nan 0.000 0.267 113 C C 0.165 175.117 174.990 -0.064 0.000 1.278 113 C CA 0.645 59.630 59.018 -0.055 0.000 1.708 113 C CB -1.025 26.673 27.740 -0.070 0.000 1.860 113 C HN -0.557 7.668 8.230 -0.009 0.000 0.589 114 T N -6.183 108.349 114.554 -0.036 0.000 3.084 114 T HA 0.150 nan 4.350 nan 0.000 0.270 114 T C -0.188 174.559 174.700 0.079 0.000 1.008 114 T CA -0.515 61.580 62.100 -0.008 0.000 0.900 114 T CB 0.351 69.191 68.868 -0.048 0.000 1.084 114 T HN -0.344 7.851 8.240 -0.001 0.044 0.538 115 Q N 1.791 121.614 119.800 0.037 0.000 2.230 115 Q HA 0.294 nan 4.340 nan 0.000 0.248 115 Q C -0.780 175.177 176.000 -0.071 0.000 0.915 115 Q CA -1.329 54.477 55.803 0.005 0.000 0.900 115 Q CB 1.815 30.551 28.738 -0.004 0.000 1.229 115 Q HN -0.474 7.806 8.270 0.017 0.000 0.439 116 S N 2.433 118.081 115.700 -0.086 0.000 2.641 116 S HA 0.083 nan 4.470 nan 0.000 0.261 116 S C 1.111 175.639 174.600 -0.119 0.000 1.257 116 S CA -0.815 57.302 58.200 -0.137 0.000 0.983 116 S CB 1.820 64.953 63.200 -0.111 0.000 0.990 116 S HN -0.131 8.441 8.310 -0.045 -0.289 0.572 117 N N 2.036 120.667 118.700 -0.116 0.000 2.058 117 N HA -0.312 nan 4.740 nan 0.000 0.191 117 N C 2.089 177.553 175.510 -0.077 0.000 1.037 117 N CA 3.253 56.223 53.050 -0.133 0.000 0.848 117 N CB -0.405 38.055 38.487 -0.045 0.000 1.021 117 N HN 0.182 8.798 8.380 -0.119 -0.308 0.422 118 A N -0.697 122.148 122.820 0.041 0.000 1.917 118 A HA -0.315 nan 4.320 nan 0.000 0.219 118 A C 2.432 180.053 177.584 0.062 0.000 1.182 118 A CA 2.904 55.001 52.037 0.099 0.000 0.633 118 A CB -0.763 18.269 19.000 0.054 0.000 0.819 118 A HN 0.237 8.396 8.150 0.014 0.000 0.448 119 Q N -1.724 118.081 119.800 0.008 0.000 2.083 119 Q HA -0.285 nan 4.340 nan 0.000 0.198 119 Q C 2.549 178.549 176.000 -0.000 0.000 0.969 119 Q CA 2.674 58.485 55.803 0.014 0.000 0.838 119 Q CB 0.065 28.808 28.738 0.009 0.000 0.900 119 Q HN -0.736 7.419 8.270 -0.017 0.105 0.436 120 I N 0.945 121.472 120.570 -0.072 0.000 2.163 120 I HA -0.484 nan 4.170 nan 0.000 0.243 120 I C 2.123 178.196 176.117 -0.073 0.000 1.085 120 I CA 2.998 64.228 61.300 -0.118 0.000 1.347 120 I CB -0.967 36.892 38.000 -0.235 0.000 1.044 120 I HN 0.148 8.297 8.210 -0.101 0.000 0.408 121 H N -1.761 117.308 119.070 -0.001 0.000 2.456 121 H HA -0.231 nan 4.556 nan 0.000 0.296 121 H C 2.238 177.577 175.328 0.017 0.000 1.079 121 H CA 3.583 59.633 56.048 0.004 0.000 1.322 121 H CB -0.467 29.294 29.762 -0.000 0.000 1.388 121 H HN -0.108 8.093 8.280 -0.119 0.008 0.538 122 A N -0.472 122.429 122.820 0.135 0.000 1.878 122 A HA -0.141 nan 4.320 nan 0.000 0.213 122 A C 1.774 179.413 177.584 0.092 0.000 1.192 122 A CA 2.649 54.743 52.037 0.095 0.000 0.619 122 A CB -0.335 18.709 19.000 0.075 0.000 0.837 122 A HN -0.794 7.297 8.150 0.115 0.128 0.446 123 I N -1.162 119.457 120.570 0.081 0.000 2.208 123 I HA -0.695 nan 4.170 nan 0.000 0.245 123 I C 2.055 178.247 176.117 0.124 0.000 1.097 123 I CA 4.428 65.786 61.300 0.096 0.000 1.363 123 I CB -0.343 37.693 38.000 0.061 0.000 1.051 123 I HN 0.067 8.316 8.210 0.065 0.000 0.413 124 K N -1.243 119.210 120.400 0.089 0.000 2.097 124 K HA -0.384 nan 4.320 nan 0.000 0.206 124 K C 2.221 178.909 176.600 0.146 0.000 1.049 124 K CA 3.612 59.955 56.287 0.094 0.000 0.933 124 K CB -0.304 32.239 32.500 0.073 0.000 0.717 124 K HN -0.025 8.265 8.250 0.067 0.000 0.442 125 A N -1.122 121.773 122.820 0.124 0.000 1.840 125 A HA -0.131 nan 4.320 nan 0.000 0.214 125 A C 1.845 179.490 177.584 0.101 0.000 1.198 125 A CA 2.813 54.911 52.037 0.102 0.000 0.608 125 A CB -0.873 18.170 19.000 0.072 0.000 0.839 125 A HN -0.657 7.472 8.150 0.115 0.090 0.443 126 A N -0.824 122.052 122.820 0.093 0.000 1.958 126 A HA -0.329 nan 4.320 nan 0.000 0.221 126 A C 1.767 179.388 177.584 0.061 0.000 1.178 126 A CA 2.923 54.995 52.037 0.057 0.000 0.642 126 A CB -0.833 18.207 19.000 0.067 0.000 0.816 126 A HN 0.016 8.223 8.150 0.095 0.000 0.453 127 F N -0.621 119.351 119.950 0.037 0.000 2.113 127 F HA -0.398 nan 4.527 nan 0.000 0.297 127 F C 1.258 177.110 175.800 0.086 0.000 1.103 127 F CA 3.728 61.802 58.000 0.124 0.000 1.248 127 F CB 0.373 39.483 39.000 0.184 0.000 0.999 127 F HN -0.138 8.361 8.300 0.332 0.000 0.475 128 K N -0.382 120.207 120.400 0.314 0.000 2.057 128 K HA -0.343 nan 4.320 nan 0.000 0.207 128 K C 2.218 178.838 176.600 0.035 0.000 1.049 128 K CA 2.401 58.815 56.287 0.212 0.000 0.931 128 K CB -0.724 31.880 32.500 0.173 0.000 0.714 128 K HN -0.702 7.661 8.250 0.320 0.080 0.440 129 L N -0.578 120.635 121.223 -0.018 0.000 1.955 129 L HA -0.319 nan 4.340 nan 0.000 0.213 129 L C 1.972 178.716 176.870 -0.210 0.000 1.072 129 L CA 3.392 58.181 54.840 -0.086 0.000 0.755 129 L CB 0.007 42.022 42.059 -0.074 0.000 0.888 129 L HN -0.298 7.948 8.230 0.027 0.000 0.432 130 L N -3.397 117.595 121.223 -0.385 0.000 2.079 130 L HA -0.375 nan 4.340 nan 0.000 0.210 130 L C 1.461 177.844 176.870 -0.811 0.000 1.081 130 L CA 2.684 57.092 54.840 -0.720 0.000 0.752 130 L CB 0.368 41.685 42.059 -1.236 0.000 0.896 130 L HN -0.207 7.825 8.230 -0.329 0.000 0.433 131 Y N -6.601 113.496 120.300 -0.337 0.000 2.527 131 Y HA 0.182 nan 4.550 nan 0.000 0.247 131 Y C 0.215 176.005 175.900 -0.182 0.000 1.138 131 Y CA -1.254 56.615 58.100 -0.385 0.000 1.228 131 Y CB 0.600 38.586 38.460 -0.791 0.000 1.252 131 Y HN -0.161 7.744 8.280 -0.417 0.125 0.531 132 K N -0.810 119.588 120.400 -0.003 0.000 3.580 132 K HA -0.411 nan 4.320 nan 0.000 0.288 132 K C -1.098 175.567 176.600 0.109 0.000 1.160 132 K CA 2.121 58.434 56.287 0.043 0.000 1.053 132 K CB -1.199 31.316 32.500 0.026 0.000 1.362 132 K HN 0.348 8.484 8.250 -0.073 0.071 0.436 133 E N -0.647 119.662 120.200 0.182 0.000 2.359 133 E HA 0.026 nan 4.350 nan 0.000 0.255 133 E C -1.624 175.185 176.600 0.349 0.000 1.191 133 E CA -0.805 55.746 56.400 0.252 0.000 0.952 133 E CB 1.278 31.155 29.700 0.295 0.000 1.152 133 E HN -0.559 7.792 8.360 0.180 0.117 0.496 134 D N -0.215 120.339 120.400 0.257 0.000 2.233 134 D HA 0.019 nan 4.640 nan 0.000 0.240 134 D C 0.458 176.788 176.300 0.050 0.000 1.074 134 D CA -0.925 53.176 54.000 0.168 0.000 0.838 134 D CB 1.627 42.477 40.800 0.084 0.000 1.124 134 D HN 0.043 8.536 8.370 0.206 0.000 0.475 135 L N 6.583 127.689 121.223 -0.195 0.000 2.042 135 L HA -0.279 nan 4.340 nan 0.000 0.210 135 L C 0.757 177.427 176.870 -0.334 0.000 1.076 135 L CA 2.981 57.422 54.840 -0.664 0.000 0.749 135 L CB 0.309 41.908 42.059 -0.767 0.000 0.893 135 L HN 0.655 8.854 8.230 -0.051 0.000 0.432 136 E N -1.994 118.099 120.200 -0.178 0.000 2.077 136 E HA -0.442 nan 4.350 nan 0.000 0.193 136 E C 1.743 178.286 176.600 -0.096 0.000 0.989 136 E CA 3.338 59.661 56.400 -0.128 0.000 0.800 136 E CB -0.386 29.268 29.700 -0.078 0.000 0.746 136 E HN -0.489 7.952 8.360 -0.125 -0.155 0.452 137 K N -0.863 119.502 120.400 -0.060 0.000 2.097 137 K HA -0.300 nan 4.320 nan 0.000 0.206 137 K C 2.418 179.000 176.600 -0.030 0.000 1.049 137 K CA 3.231 59.503 56.287 -0.026 0.000 0.933 137 K CB -0.192 32.314 32.500 0.010 0.000 0.717 137 K HN -0.516 7.704 8.250 -0.050 0.000 0.442 138 E N -0.795 119.377 120.200 -0.046 0.000 2.106 138 E HA -0.257 nan 4.350 nan 0.000 0.192 138 E C 2.646 179.199 176.600 -0.078 0.000 0.984 138 E CA 2.799 59.177 56.400 -0.037 0.000 0.806 138 E CB -0.286 29.407 29.700 -0.013 0.000 0.750 138 E HN -0.475 7.769 8.360 -0.066 0.077 0.458 139 I N 0.486 120.977 120.570 -0.130 0.000 2.202 139 I HA -0.350 nan 4.170 nan 0.000 0.242 139 I C 2.530 178.593 176.117 -0.090 0.000 1.091 139 I CA 2.843 64.066 61.300 -0.128 0.000 1.368 139 I CB -0.712 37.183 38.000 -0.176 0.000 1.058 139 I HN 0.212 8.320 8.210 -0.170 0.000 0.410 140 I N 0.435 120.958 120.570 -0.078 0.000 2.423 140 I HA -0.505 nan 4.170 nan 0.000 0.254 140 I C 1.370 177.470 176.117 -0.029 0.000 1.151 140 I CA 3.896 65.165 61.300 -0.051 0.000 1.421 140 I CB -0.338 37.636 38.000 -0.044 0.000 1.079 140 I HN 0.388 8.544 8.210 -0.089 0.000 0.431 141 S N 0.085 115.770 115.700 -0.025 0.000 2.362 141 S HA -0.153 nan 4.470 nan 0.000 0.221 141 S C 1.267 175.861 174.600 -0.009 0.000 1.032 141 S CA 3.055 61.248 58.200 -0.011 0.000 0.973 141 S CB 0.365 63.562 63.200 -0.004 0.000 0.849 141 S HN -0.488 7.689 8.310 -0.032 0.114 0.465 142 E N -2.390 117.801 120.200 -0.015 0.000 2.489 142 E HA 0.081 nan 4.350 nan 0.000 0.193 142 E C 0.191 176.801 176.600 0.018 0.000 1.057 142 E CA 0.572 56.969 56.400 -0.005 0.000 0.866 142 E CB 0.541 30.231 29.700 -0.016 0.000 0.916 142 E HN -0.382 7.962 8.360 -0.026 0.000 0.500 143 T N -3.153 111.411 114.554 0.017 0.000 2.906 143 T HA 0.235 nan 4.350 nan 0.000 0.295 143 T C -1.748 172.986 174.700 0.057 0.000 1.075 143 T CA -2.394 59.747 62.100 0.068 0.000 1.005 143 T CB 2.416 71.317 68.868 0.055 0.000 1.136 143 T HN -0.570 7.666 8.240 -0.006 0.000 0.498 144 S N 2.002 117.758 115.700 0.094 0.000 2.599 144 S HA 0.321 nan 4.470 nan 0.000 0.287 144 S C 0.269 174.921 174.600 0.088 0.000 1.105 144 S CA -0.682 57.557 58.200 0.064 0.000 0.899 144 S CB 2.720 65.947 63.200 0.045 0.000 1.100 144 S HN 0.069 8.466 8.310 0.145 0.000 0.482 145 G N 2.198 111.033 108.800 0.059 0.000 2.539 145 G HA2 -0.495 nan 3.960 nan 0.000 0.256 145 G HA3 -0.495 nan 3.960 nan 0.000 0.256 145 G C 0.253 175.202 174.900 0.082 0.000 1.233 145 G CA 0.401 45.540 45.100 0.065 0.000 0.936 145 G HN 0.279 8.593 8.290 0.040 0.000 0.571 146 N N 1.129 119.889 118.700 0.100 0.000 2.192 146 N HA -0.212 nan 4.740 nan 0.000 0.188 146 N C 1.801 177.397 175.510 0.144 0.000 1.013 146 N CA 2.480 55.598 53.050 0.112 0.000 0.863 146 N CB -0.248 38.319 38.487 0.134 0.000 0.990 146 N HN 0.175 8.611 8.380 0.093 0.000 0.430 147 F N 0.251 120.192 119.950 -0.015 0.000 2.113 147 F HA -0.230 nan 4.527 nan 0.000 0.297 147 F C 1.258 177.040 175.800 -0.031 0.000 1.103 147 F CA 2.529 60.510 58.000 -0.032 0.000 1.248 147 F CB 0.036 39.018 39.000 -0.030 0.000 0.999 147 F HN -0.595 7.843 8.300 0.279 0.029 0.475 148 Q N -0.645 119.146 119.800 -0.014 0.000 2.061 148 Q HA -0.478 nan 4.340 nan 0.000 0.204 148 Q C 2.322 178.236 176.000 -0.144 0.000 0.984 148 Q CA 3.820 59.540 55.803 -0.138 0.000 0.846 148 Q CB -0.106 28.610 28.738 -0.037 0.000 0.902 148 Q HN -0.625 7.727 8.270 0.136 0.000 0.421 149 R N -1.429 119.032 120.500 -0.065 0.000 2.105 149 R HA -0.337 nan 4.340 nan 0.000 0.239 149 R C 2.574 178.827 176.300 -0.078 0.000 1.135 149 R CA 3.276 59.344 56.100 -0.053 0.000 0.967 149 R CB -0.256 30.040 30.300 -0.006 0.000 0.861 149 R HN -0.325 7.935 8.270 -0.018 0.000 0.442 150 L N 0.319 121.485 121.223 -0.095 0.000 2.046 150 L HA -0.237 nan 4.340 nan 0.000 0.208 150 L C 1.488 178.250 176.870 -0.181 0.000 1.077 150 L CA 3.304 58.078 54.840 -0.110 0.000 0.747 150 L CB -0.155 41.851 42.059 -0.088 0.000 0.896 150 L HN -0.304 7.884 8.230 -0.069 0.000 0.432 151 L N -2.291 118.748 121.223 -0.306 0.000 2.156 151 L HA -0.335 nan 4.340 nan 0.000 0.208 151 L C 2.219 178.966 176.870 -0.205 0.000 1.095 151 L CA 3.031 57.684 54.840 -0.312 0.000 0.770 151 L CB -0.589 41.192 42.059 -0.464 0.000 0.914 151 L HN -0.313 7.685 8.230 -0.386 0.000 0.439 152 V N 0.295 120.110 119.914 -0.165 0.000 2.343 152 V HA -0.540 nan 4.120 nan 0.000 0.247 152 V C 2.208 178.248 176.094 -0.091 0.000 1.051 152 V CA 4.405 66.636 62.300 -0.114 0.000 1.036 152 V CB -1.038 30.733 31.823 -0.085 0.000 0.654 152 V HN 0.427 8.512 8.190 -0.175 0.000 0.451 153 S N -0.458 115.194 115.700 -0.080 0.000 2.374 153 S HA -0.364 nan 4.470 nan 0.000 0.227 153 S C 2.583 177.140 174.600 -0.072 0.000 1.037 153 S CA 3.499 61.663 58.200 -0.060 0.000 1.024 153 S CB -0.264 62.907 63.200 -0.047 0.000 0.861 153 S HN -0.198 8.063 8.310 -0.082 0.000 0.456 154 M N 0.868 120.412 119.600 -0.093 0.000 2.159 154 M HA -0.215 nan 4.480 nan 0.000 0.263 154 M C 2.151 178.381 176.300 -0.117 0.000 1.063 154 M CA 1.672 56.913 55.300 -0.099 0.000 1.110 154 M CB -0.786 31.749 32.600 -0.109 0.000 1.374 154 M HN -0.470 7.755 8.290 -0.108 0.000 0.411 155 L N -3.457 117.696 121.223 -0.118 0.000 2.552 155 L HA -0.247 nan 4.340 nan 0.000 0.227 155 L C 1.469 178.279 176.870 -0.100 0.000 1.146 155 L CA 1.647 56.416 54.840 -0.118 0.000 0.858 155 L CB -1.288 40.703 42.059 -0.114 0.000 0.969 155 L HN -0.370 7.688 8.230 -0.118 0.101 0.451 156 Q N -1.528 118.222 119.800 -0.083 0.000 2.311 156 Q HA -0.112 nan 4.340 nan 0.000 0.203 156 Q C 1.500 177.463 176.000 -0.061 0.000 0.954 156 Q CA 0.013 55.791 55.803 -0.041 0.000 0.885 156 Q CB -0.079 28.645 28.738 -0.023 0.000 0.963 156 Q HN -0.641 7.410 8.270 -0.084 0.168 0.471 157 G N -0.984 107.703 108.800 -0.188 0.000 2.295 157 G HA2 -0.287 nan 3.960 nan 0.000 0.287 157 G HA3 -0.287 nan 3.960 nan 0.000 0.287 157 G C 0.029 174.901 174.900 -0.047 0.000 1.055 157 G CA 0.513 45.437 45.100 -0.294 0.000 0.922 157 G HN -0.514 7.669 8.290 -0.178 0.000 0.503 158 G N -2.307 106.474 108.800 -0.032 0.000 3.774 158 G HA2 0.102 nan 3.960 nan 0.000 0.287 158 G HA3 0.102 nan 3.960 nan 0.000 0.287 158 G C -0.863 174.034 174.900 -0.006 0.000 1.030 158 G CA -1.185 43.916 45.100 0.001 0.000 0.824 158 G HN 0.258 8.516 8.290 -0.054 0.000 0.518 159 R N 0.627 121.115 120.500 -0.020 0.000 2.537 159 R HA -0.164 nan 4.340 nan 0.000 0.280 159 R C 0.061 176.357 176.300 -0.006 0.000 1.058 159 R CA 0.469 56.563 56.100 -0.010 0.000 1.057 159 R CB 0.686 30.971 30.300 -0.026 0.000 0.973 159 R HN -0.918 7.561 8.270 -0.039 -0.232 0.438 160 K N 8.190 128.592 120.400 0.005 0.000 2.155 160 K HA -0.023 nan 4.320 nan 0.000 0.240 160 K C 0.292 176.893 176.600 0.003 0.000 1.193 160 K CA -0.269 56.021 56.287 0.005 0.000 1.104 160 K CB -0.696 31.810 32.500 0.010 0.000 1.558 160 K HN 0.434 8.691 8.250 0.011 0.000 0.313 161 E N 3.853 124.045 120.200 -0.013 0.000 2.333 161 E HA -0.311 nan 4.350 nan 0.000 0.198 161 E C 0.081 176.674 176.600 -0.011 0.000 1.007 161 E CA 2.564 58.948 56.400 -0.027 0.000 0.845 161 E CB -0.135 29.533 29.700 -0.054 0.000 0.766 161 E HN -0.069 8.241 8.360 -0.016 0.040 0.507 162 D N -5.050 115.348 120.400 -0.003 0.000 2.342 162 D HA 0.000 nan 4.640 nan 0.000 0.221 162 D C -0.325 175.980 176.300 0.009 0.000 1.101 162 D CA -0.883 53.118 54.000 0.002 0.000 0.837 162 D CB -0.704 40.097 40.800 0.002 0.000 0.938 162 D HN -0.185 8.140 8.370 -0.001 0.044 0.508 163 E N 1.949 122.158 120.200 0.014 0.000 2.324 163 E HA 0.230 nan 4.350 nan 0.000 0.271 163 E C -1.939 174.675 176.600 0.022 0.000 1.028 163 E CA -1.784 54.629 56.400 0.022 0.000 0.890 163 E CB 0.891 30.607 29.700 0.026 0.000 1.004 163 E HN -0.481 7.717 8.360 0.012 0.169 0.431 164 P HA 0.098 nan 4.420 nan 0.000 0.286 164 P C -1.512 175.798 177.300 0.016 0.000 1.261 164 P CA -0.808 62.301 63.100 0.014 0.000 0.821 164 P CB 1.024 32.729 31.700 0.009 0.000 1.013 165 V N 0.427 120.342 119.914 0.002 0.000 2.475 165 V HA -0.192 nan 4.120 nan 0.000 0.292 165 V C -0.589 175.496 176.094 -0.016 0.000 1.003 165 V CA 0.913 63.210 62.300 -0.005 0.000 1.120 165 V CB -0.933 30.881 31.823 -0.016 0.000 0.937 165 V HN 0.196 8.385 8.190 -0.002 0.000 0.476 166 N N 6.383 125.072 118.700 -0.019 0.000 2.549 166 N HA 0.093 nan 4.740 nan 0.000 0.281 166 N C -0.304 175.166 175.510 -0.066 0.000 1.084 166 N CA -0.387 52.615 53.050 -0.081 0.000 0.862 166 N CB 2.953 41.351 38.487 -0.148 0.000 1.333 166 N HN -0.062 8.475 8.380 0.008 -0.152 0.523 167 A N 7.354 130.141 122.820 -0.054 0.000 1.883 167 A HA -0.283 nan 4.320 nan 0.000 0.217 167 A C 1.348 178.921 177.584 -0.018 0.000 1.186 167 A CA 3.456 55.484 52.037 -0.015 0.000 0.624 167 A CB -0.541 18.455 19.000 -0.007 0.000 0.822 167 A HN 0.789 8.903 8.150 -0.059 0.000 0.444 168 A N -1.674 121.098 122.820 -0.080 0.000 1.948 168 A HA -0.212 nan 4.320 nan 0.000 0.220 168 A C 2.428 180.042 177.584 0.050 0.000 1.177 168 A CA 2.913 54.921 52.037 -0.048 0.000 0.636 168 A CB -0.952 17.984 19.000 -0.108 0.000 0.815 168 A HN 0.438 8.517 8.150 -0.119 0.000 0.449 169 H N -2.016 117.061 119.070 0.010 0.000 2.403 169 H HA -0.068 nan 4.556 nan 0.000 0.298 169 H C 2.310 177.645 175.328 0.013 0.000 1.059 169 H CA 0.636 56.690 56.048 0.009 0.000 1.363 169 H CB -0.331 29.434 29.762 0.005 0.000 1.410 169 H HN -0.201 8.234 8.280 -0.161 -0.251 0.528 170 A N -0.584 122.316 122.820 0.133 0.000 1.917 170 A HA -0.376 nan 4.320 nan 0.000 0.219 170 A C 1.893 179.529 177.584 0.087 0.000 1.182 170 A CA 3.334 55.422 52.037 0.085 0.000 0.633 170 A CB -0.922 18.118 19.000 0.066 0.000 0.819 170 A HN 0.150 8.388 8.150 0.111 -0.021 0.448 171 A N -2.396 120.471 122.820 0.078 0.000 1.898 171 A HA -0.305 nan 4.320 nan 0.000 0.216 171 A C 2.344 179.965 177.584 0.061 0.000 1.181 171 A CA 3.007 55.080 52.037 0.060 0.000 0.620 171 A CB -0.783 18.239 19.000 0.037 0.000 0.819 171 A HN 0.315 8.507 8.150 0.071 0.000 0.442 172 E N -0.837 119.409 120.200 0.076 0.000 2.058 172 E HA -0.438 nan 4.350 nan 0.000 0.194 172 E C 2.573 179.206 176.600 0.054 0.000 0.997 172 E CA 3.440 59.879 56.400 0.064 0.000 0.801 172 E CB -0.139 29.607 29.700 0.075 0.000 0.746 172 E HN -0.393 8.026 8.360 0.099 0.000 0.450 173 D N -0.794 119.640 120.400 0.057 0.000 2.123 173 D HA -0.161 nan 4.640 nan 0.000 0.200 173 D C 2.196 178.537 176.300 0.069 0.000 0.976 173 D CA 2.981 57.005 54.000 0.041 0.000 0.831 173 D CB -0.464 40.354 40.800 0.030 0.000 0.974 173 D HN -0.007 8.406 8.370 0.071 0.000 0.469 174 A N -0.453 122.436 122.820 0.116 0.000 1.908 174 A HA -0.279 nan 4.320 nan 0.000 0.218 174 A C 1.854 179.578 177.584 0.234 0.000 1.181 174 A CA 3.181 55.352 52.037 0.224 0.000 0.627 174 A CB -0.730 18.409 19.000 0.232 0.000 0.818 174 A HN 0.086 8.298 8.150 0.102 0.000 0.445 175 A N -2.861 120.033 122.820 0.123 0.000 1.972 175 A HA -0.274 nan 4.320 nan 0.000 0.219 175 A C 1.709 179.379 177.584 0.142 0.000 1.169 175 A CA 2.738 54.841 52.037 0.110 0.000 0.635 175 A CB -0.714 18.311 19.000 0.042 0.000 0.810 175 A HN -0.210 7.992 8.150 0.086 0.000 0.446 176 A N -0.978 121.892 122.820 0.083 0.000 1.930 176 A HA -0.247 nan 4.320 nan 0.000 0.217 176 A C 2.221 179.795 177.584 -0.016 0.000 1.175 176 A CA 2.832 54.890 52.037 0.036 0.000 0.627 176 A CB -0.706 18.295 19.000 0.001 0.000 0.815 176 A HN -0.349 7.755 8.150 0.068 0.087 0.443 177 I N -1.330 119.213 120.570 -0.044 0.000 2.394 177 I HA -0.514 nan 4.170 nan 0.000 0.251 177 I C 1.156 177.248 176.117 -0.043 0.000 1.136 177 I CA 3.747 64.880 61.300 -0.279 0.000 1.425 177 I CB -0.018 37.779 38.000 -0.337 0.000 1.079 177 I HN -0.026 8.197 8.210 0.022 0.000 0.425 178 Y N 0.767 121.162 120.300 0.157 0.000 2.133 178 Y HA -0.562 nan 4.550 nan 0.000 0.287 178 Y C 1.784 177.743 175.900 0.099 0.000 1.134 178 Y CA 4.475 62.707 58.100 0.220 0.000 1.133 178 Y CB 0.117 38.622 38.460 0.074 0.000 0.987 178 Y HN -0.268 8.141 8.280 0.382 0.101 0.502 179 Q N -3.221 116.647 119.800 0.114 0.000 2.226 179 Q HA -0.352 nan 4.340 nan 0.000 0.204 179 Q C 1.886 177.879 176.000 -0.013 0.000 0.975 179 Q CA 2.272 58.092 55.803 0.028 0.000 0.866 179 Q CB -0.637 28.145 28.738 0.073 0.000 0.915 179 Q HN -0.204 8.208 8.270 0.237 0.000 0.440 180 A N -2.553 120.262 122.820 -0.008 0.000 2.016 180 A HA 0.020 nan 4.320 nan 0.000 0.217 180 A C 0.704 178.384 177.584 0.160 0.000 1.162 180 A CA 1.918 53.986 52.037 0.051 0.000 0.662 180 A CB 0.503 19.495 19.000 -0.013 0.000 0.812 180 A HN -0.427 7.583 8.150 -0.029 0.122 0.450 181 G N -2.024 106.861 108.800 0.142 0.000 2.601 181 G HA2 0.019 nan 3.960 nan 0.000 0.214 181 G HA3 0.019 nan 3.960 nan 0.000 0.214 181 G C 1.191 176.057 174.900 -0.057 0.000 2.067 181 G CA 0.335 45.545 45.100 0.184 0.000 0.774 181 G HN -0.363 7.826 8.290 0.034 0.121 0.729 182 E N 1.988 122.094 120.200 -0.157 0.000 2.171 182 E HA -0.345 nan 4.350 nan 0.000 0.197 182 E C 2.120 178.492 176.600 -0.381 0.000 0.997 182 E CA 2.036 58.253 56.400 -0.305 0.000 0.810 182 E CB 0.067 29.492 29.700 -0.458 0.000 0.738 182 E HN 0.124 8.442 8.360 -0.069 0.000 0.467 183 G N -2.773 105.735 108.800 -0.486 0.000 3.124 183 G HA2 -0.131 nan 3.960 nan 0.000 0.212 183 G HA3 -0.131 nan 3.960 nan 0.000 0.212 183 G C -1.593 173.249 174.900 -0.097 0.000 1.181 183 G CA 0.188 45.140 45.100 -0.247 0.000 0.803 183 G HN -0.101 7.818 8.290 -0.578 0.024 0.529 184 Q N -2.929 116.814 119.800 -0.095 0.000 2.575 184 Q HA 0.085 nan 4.340 nan 0.000 0.290 184 Q C -1.075 174.888 176.000 -0.061 0.000 0.963 184 Q CA -1.206 54.564 55.803 -0.054 0.000 0.783 184 Q CB 1.974 30.691 28.738 -0.035 0.000 1.467 184 Q HN -0.418 7.681 8.270 -0.126 0.096 0.402 185 I N -0.242 120.299 120.570 -0.048 0.000 2.058 185 I HA -0.271 nan 4.170 nan 0.000 0.235 185 I C 0.915 176.991 176.117 -0.069 0.000 1.053 185 I CA 1.969 63.238 61.300 -0.052 0.000 1.313 185 I CB -0.611 37.366 38.000 -0.039 0.000 1.039 185 I HN 0.556 8.744 8.210 -0.037 0.000 0.396 186 G N -1.768 106.993 108.800 -0.064 0.000 2.418 186 G HA2 -0.126 nan 3.960 nan 0.000 0.276 186 G HA3 -0.126 nan 3.960 nan 0.000 0.276 186 G C -1.804 173.029 174.900 -0.111 0.000 1.442 186 G CA -0.048 45.002 45.100 -0.083 0.000 1.066 186 G HN -0.047 8.214 8.290 -0.049 0.000 0.553 187 T N -0.563 113.912 114.554 -0.132 0.000 2.937 187 T HA 0.152 nan 4.350 nan 0.000 0.297 187 T C -1.438 173.243 174.700 -0.032 0.000 0.991 187 T CA -0.933 61.077 62.100 -0.150 0.000 0.990 187 T CB 2.281 70.867 68.868 -0.469 0.000 0.991 187 T HN -0.331 7.838 8.240 -0.118 0.000 0.440 188 D N 5.459 125.906 120.400 0.079 0.000 2.359 188 D HA 0.018 nan 4.640 nan 0.000 0.250 188 D C 0.408 176.853 176.300 0.240 0.000 1.264 188 D CA -1.164 52.903 54.000 0.111 0.000 0.911 188 D CB 0.869 41.726 40.800 0.096 0.000 1.056 188 D HN 0.069 8.401 8.370 0.106 0.102 0.499 189 E N 5.932 126.255 120.200 0.206 0.000 2.150 189 E HA -0.308 nan 4.350 nan 0.000 0.193 189 E C 1.654 178.441 176.600 0.312 0.000 0.985 189 E CA 3.363 59.976 56.400 0.355 0.000 0.814 189 E CB -0.040 29.840 29.700 0.300 0.000 0.752 189 E HN 0.049 8.476 8.360 0.111 0.000 0.466 190 S N 0.340 116.152 115.700 0.187 0.000 2.372 190 S HA -0.396 nan 4.470 nan 0.000 0.227 190 S C 1.774 176.458 174.600 0.140 0.000 1.044 190 S CA 3.650 61.928 58.200 0.130 0.000 1.050 190 S CB -0.334 62.916 63.200 0.082 0.000 0.901 190 S HN -0.224 8.154 8.310 0.154 0.024 0.447 191 R N 0.699 121.286 120.500 0.146 0.000 2.096 191 R HA -0.222 nan 4.340 nan 0.000 0.235 191 R C 2.311 178.646 176.300 0.059 0.000 1.127 191 R CA 2.349 58.489 56.100 0.066 0.000 0.968 191 R CB -0.676 29.619 30.300 -0.008 0.000 0.861 191 R HN -0.671 7.884 8.270 0.156 -0.191 0.440 192 F N -1.527 118.486 119.950 0.105 0.000 2.113 192 F HA -0.345 nan 4.527 nan 0.000 0.297 192 F C 2.157 177.970 175.800 0.020 0.000 1.103 192 F CA 4.014 62.064 58.000 0.084 0.000 1.248 192 F CB -0.382 38.726 39.000 0.181 0.000 0.999 192 F HN -0.761 7.819 8.300 0.599 0.080 0.475 193 N N -0.513 118.327 118.700 0.233 0.000 2.018 193 N HA -0.476 nan 4.740 nan 0.000 0.196 193 N C 1.954 177.504 175.510 0.067 0.000 1.043 193 N CA 3.758 56.869 53.050 0.103 0.000 0.856 193 N CB 0.051 38.591 38.487 0.088 0.000 1.042 193 N HN -0.228 8.337 8.380 0.308 0.000 0.423 194 A N -0.961 121.897 122.820 0.065 0.000 1.865 194 A HA -0.276 nan 4.320 nan 0.000 0.217 194 A C 2.129 179.729 177.584 0.028 0.000 1.191 194 A CA 3.364 55.423 52.037 0.036 0.000 0.623 194 A CB -0.619 18.399 19.000 0.030 0.000 0.826 194 A HN 0.109 8.310 8.150 0.085 0.000 0.444 195 V N -0.713 119.215 119.914 0.023 0.000 2.379 195 V HA -0.327 nan 4.120 nan 0.000 0.245 195 V C 2.114 178.231 176.094 0.038 0.000 1.044 195 V CA 4.218 66.527 62.300 0.015 0.000 1.036 195 V CB -0.663 31.153 31.823 -0.010 0.000 0.664 195 V HN -0.446 7.759 8.190 0.025 0.000 0.453 196 L N -1.472 119.787 121.223 0.060 0.000 2.141 196 L HA -0.256 nan 4.340 nan 0.000 0.209 196 L C 1.837 178.741 176.870 0.057 0.000 1.094 196 L CA 2.438 57.321 54.840 0.071 0.000 0.763 196 L CB -1.110 40.994 42.059 0.075 0.000 0.908 196 L HN -0.276 7.995 8.230 0.069 0.000 0.437 197 A N -2.326 120.518 122.820 0.041 0.000 1.970 197 A HA -0.144 nan 4.320 nan 0.000 0.216 197 A C 1.167 178.769 177.584 0.031 0.000 1.170 197 A CA 3.025 55.080 52.037 0.030 0.000 0.645 197 A CB -0.137 18.869 19.000 0.011 0.000 0.816 197 A HN 0.106 8.279 8.150 0.039 0.000 0.447 198 T N -6.941 107.630 114.554 0.028 0.000 3.023 198 T HA 0.137 nan 4.350 nan 0.000 0.249 198 T C 0.808 175.525 174.700 0.028 0.000 1.050 198 T CA 0.533 62.645 62.100 0.021 0.000 1.088 198 T CB 0.848 69.722 68.868 0.010 0.000 0.946 198 T HN -0.590 7.666 8.240 0.027 0.000 0.480 199 R N 1.797 122.316 120.500 0.032 0.000 2.531 199 R HA 0.349 nan 4.340 nan 0.000 0.273 199 R C -0.042 176.293 176.300 0.059 0.000 1.070 199 R CA -2.521 53.595 56.100 0.027 0.000 1.112 199 R CB 0.421 30.722 30.300 0.001 0.000 1.049 199 R HN -0.526 7.764 8.270 0.034 0.000 0.508 200 S N 1.089 116.819 115.700 0.050 0.000 2.584 200 S HA -0.066 nan 4.470 nan 0.000 0.270 200 S C 1.140 175.836 174.600 0.160 0.000 1.346 200 S CA 0.225 58.474 58.200 0.081 0.000 1.018 200 S CB 1.073 64.300 63.200 0.045 0.000 0.899 200 S HN -0.180 8.351 8.310 0.032 -0.201 0.542 201 Y N 3.325 123.596 120.300 -0.047 0.000 2.207 201 Y HA -0.243 nan 4.550 nan 0.000 0.287 201 Y C 0.039 175.901 175.900 -0.063 0.000 1.156 201 Y CA 3.612 61.677 58.100 -0.058 0.000 1.182 201 Y CB -3.098 35.344 38.460 -0.029 0.000 0.979 201 Y HN 0.895 9.331 8.280 0.260 0.000 0.521 202 P HA -0.235 nan 4.420 nan 0.000 0.216 202 P C 1.507 178.803 177.300 -0.006 0.000 1.153 202 P CA 3.026 66.144 63.100 0.031 0.000 0.848 202 P CB -0.313 31.399 31.700 0.021 0.000 0.787 203 Q N -1.566 118.227 119.800 -0.013 0.000 2.124 203 Q HA -0.235 nan 4.340 nan 0.000 0.202 203 Q C 2.434 178.357 176.000 -0.128 0.000 0.977 203 Q CA 2.526 58.307 55.803 -0.035 0.000 0.850 203 Q CB -0.614 28.122 28.738 -0.004 0.000 0.901 203 Q HN -0.533 7.745 8.270 0.012 0.000 0.429 204 L N -0.638 120.453 121.223 -0.220 0.000 2.046 204 L HA -0.444 nan 4.340 nan 0.000 0.208 204 L C 1.810 178.071 176.870 -1.014 0.000 1.077 204 L CA 3.250 57.753 54.840 -0.562 0.000 0.747 204 L CB -0.502 41.244 42.059 -0.523 0.000 0.896 204 L HN 0.209 8.363 8.230 -0.127 0.000 0.432 205 H N -0.610 118.075 119.070 -0.642 0.000 2.352 205 H HA -0.415 nan 4.556 nan 0.000 0.299 205 H C 2.419 177.614 175.328 -0.222 0.000 1.097 205 H CA 4.622 60.407 56.048 -0.438 0.000 1.311 205 H CB 0.167 29.812 29.762 -0.195 0.000 1.377 205 H HN -0.281 7.827 8.280 -0.287 0.000 0.504 206 Q N -0.810 118.996 119.800 0.010 0.000 2.124 206 Q HA -0.252 nan 4.340 nan 0.000 0.202 206 Q C 2.565 178.612 176.000 0.079 0.000 0.977 206 Q CA 2.412 58.254 55.803 0.065 0.000 0.850 206 Q CB -0.765 27.987 28.738 0.023 0.000 0.901 206 Q HN -0.589 7.669 8.270 -0.020 0.000 0.429 207 I N 0.035 120.571 120.570 -0.056 0.000 2.252 207 I HA -0.497 nan 4.170 nan 0.000 0.245 207 I C 1.903 178.153 176.117 0.222 0.000 1.102 207 I CA 3.979 65.300 61.300 0.036 0.000 1.385 207 I CB -0.192 37.781 38.000 -0.045 0.000 1.064 207 I HN -0.441 7.542 8.210 -0.197 0.109 0.414 208 F N -1.484 118.487 119.950 0.036 0.000 2.134 208 F HA -0.389 nan 4.527 nan 0.000 0.299 208 F C 2.304 178.176 175.800 0.120 0.000 1.097 208 F CA 1.152 59.164 58.000 0.020 0.000 1.264 208 F CB -1.686 37.240 39.000 -0.124 0.000 1.001 208 F HN -0.200 7.948 8.300 -0.254 0.000 0.479 209 H N 0.123 119.326 119.070 0.221 0.000 2.321 209 H HA -0.384 nan 4.556 nan 0.000 0.300 209 H C 2.377 177.789 175.328 0.140 0.000 1.087 209 H CA 4.220 60.367 56.048 0.165 0.000 1.319 209 H CB 0.559 30.407 29.762 0.144 0.000 1.379 209 H HN -0.492 8.004 8.280 0.360 0.000 0.501 210 E N -1.817 118.434 120.200 0.085 0.000 2.153 210 E HA -0.407 nan 4.350 nan 0.000 0.194 210 E C 2.163 178.772 176.600 0.015 0.000 0.988 210 E CA 2.374 58.772 56.400 -0.004 0.000 0.811 210 E CB -0.640 29.110 29.700 0.082 0.000 0.746 210 E HN -0.349 8.145 8.360 0.223 0.000 0.466 211 Y N -0.452 119.853 120.300 0.007 0.000 2.293 211 Y HA -0.325 nan 4.550 nan 0.000 0.291 211 Y C 1.095 176.987 175.900 -0.014 0.000 1.137 211 Y CA 3.233 61.348 58.100 0.025 0.000 1.202 211 Y CB 0.275 38.794 38.460 0.098 0.000 0.990 211 Y HN -0.061 8.296 8.280 0.303 0.104 0.537 212 S N -2.422 113.311 115.700 0.055 0.000 2.496 212 S HA -0.139 nan 4.470 nan 0.000 0.224 212 S C 1.220 175.738 174.600 -0.137 0.000 0.996 212 S CA 2.241 60.430 58.200 -0.019 0.000 0.927 212 S CB -0.311 62.912 63.200 0.037 0.000 0.774 212 S HN -0.411 7.836 8.310 0.090 0.117 0.524 213 K N 1.051 121.333 120.400 -0.198 0.000 2.296 213 K HA -0.128 nan 4.320 nan 0.000 0.200 213 K C 0.892 177.360 176.600 -0.220 0.000 1.048 213 K CA 2.187 58.356 56.287 -0.197 0.000 0.966 213 K CB 0.179 32.552 32.500 -0.210 0.000 0.754 213 K HN -0.410 7.599 8.250 -0.212 0.114 0.466 214 I N -7.626 112.757 120.570 -0.313 0.000 3.265 214 I HA 0.090 nan 4.170 nan 0.000 0.282 214 I C 0.172 175.979 176.117 -0.518 0.000 1.207 214 I CA -0.011 61.030 61.300 -0.431 0.000 1.449 214 I CB 0.691 38.359 38.000 -0.553 0.000 1.121 214 I HN -0.850 7.042 8.210 -0.319 0.127 0.442 215 S N 0.000 115.405 115.700 -0.492 0.000 2.722 215 S HA 0.142 nan 4.470 nan 0.000 0.292 215 S C 0.013 174.529 174.600 -0.139 0.000 1.135 215 S CA -1.516 56.496 58.200 -0.313 0.000 1.003 215 S CB 1.370 64.315 63.200 -0.426 0.000 1.067 215 S HN -0.332 7.704 8.310 -0.456 0.000 0.546 216 N N -0.088 118.593 118.700 -0.031 0.000 2.280 216 N HA 0.133 nan 4.740 nan 0.000 0.192 216 N C -0.530 175.000 175.510 0.034 0.000 1.109 216 N CA 0.339 53.385 53.050 -0.007 0.000 0.855 216 N CB 0.519 39.008 38.487 0.004 0.000 0.974 216 N HN 0.450 8.844 8.380 0.022 0.000 0.482 217 K N 0.034 120.482 120.400 0.080 0.000 2.208 217 K HA 0.258 nan 4.320 nan 0.000 0.247 217 K C -0.695 176.026 176.600 0.201 0.000 0.953 217 K CA -0.981 55.381 56.287 0.124 0.000 0.837 217 K CB 2.846 35.434 32.500 0.147 0.000 1.131 217 K HN -0.409 7.827 8.250 0.077 0.061 0.431 218 T N -3.549 111.099 114.554 0.155 0.000 2.868 218 T HA 0.246 nan 4.350 nan 0.000 0.292 218 T C 1.385 176.165 174.700 0.134 0.000 1.028 218 T CA -1.628 60.564 62.100 0.153 0.000 1.059 218 T CB 1.682 70.579 68.868 0.048 0.000 0.991 218 T HN -0.217 8.321 8.240 0.102 -0.237 0.531 219 I N 1.793 122.350 120.570 -0.023 0.000 2.194 219 I HA -0.437 nan 4.170 nan 0.000 0.246 219 I C 1.380 177.363 176.117 -0.222 0.000 1.093 219 I CA 2.060 63.158 61.300 -0.337 0.000 1.355 219 I CB -0.186 37.438 38.000 -0.626 0.000 1.046 219 I HN 0.512 8.736 8.210 0.024 0.000 0.413 220 L N -2.618 118.480 121.223 -0.208 0.000 2.013 220 L HA -0.514 nan 4.340 nan 0.000 0.212 220 L C 2.256 179.094 176.870 -0.053 0.000 1.073 220 L CA 3.878 58.635 54.840 -0.138 0.000 0.753 220 L CB -0.566 41.425 42.059 -0.113 0.000 0.890 220 L HN -0.254 7.833 8.230 -0.239 0.000 0.432 221 Q N -1.658 118.138 119.800 -0.007 0.000 2.079 221 Q HA -0.396 nan 4.340 nan 0.000 0.200 221 Q C 2.464 178.493 176.000 0.048 0.000 0.974 221 Q CA 3.197 59.016 55.803 0.026 0.000 0.840 221 Q CB -0.156 28.612 28.738 0.050 0.000 0.898 221 Q HN -0.484 7.690 8.270 -0.001 0.096 0.430 222 A N 0.052 122.928 122.820 0.093 0.000 1.933 222 A HA -0.269 nan 4.320 nan 0.000 0.218 222 A C 2.029 179.667 177.584 0.089 0.000 1.175 222 A CA 3.084 55.199 52.037 0.131 0.000 0.628 222 A CB -0.792 18.349 19.000 0.235 0.000 0.814 222 A HN -0.012 8.202 8.150 0.106 0.000 0.444 223 I N -1.226 119.377 120.570 0.054 0.000 2.202 223 I HA -0.570 nan 4.170 nan 0.000 0.242 223 I C 1.851 178.014 176.117 0.076 0.000 1.091 223 I CA 4.360 65.701 61.300 0.068 0.000 1.368 223 I CB -0.241 37.710 38.000 -0.082 0.000 1.058 223 I HN 0.279 8.413 8.210 0.008 0.081 0.410 224 E N -0.986 119.222 120.200 0.013 0.000 2.187 224 E HA -0.417 nan 4.350 nan 0.000 0.199 224 E C 2.671 179.274 176.600 0.005 0.000 1.004 224 E CA 3.287 59.689 56.400 0.003 0.000 0.813 224 E CB -0.626 29.069 29.700 -0.008 0.000 0.736 224 E HN 0.120 8.369 8.360 -0.008 0.106 0.468 225 N N -2.105 116.597 118.700 0.002 0.000 2.436 225 N HA -0.007 nan 4.740 nan 0.000 0.178 225 N C 1.581 177.042 175.510 -0.081 0.000 1.026 225 N CA 1.817 54.851 53.050 -0.026 0.000 0.880 225 N CB 0.662 39.140 38.487 -0.015 0.000 1.061 225 N HN -0.449 7.797 8.380 0.016 0.144 0.434 226 E N -1.606 118.516 120.200 -0.131 0.000 2.285 226 E HA -0.018 nan 4.350 nan 0.000 0.194 226 E C -0.004 176.245 176.600 -0.585 0.000 0.997 226 E CA 1.595 57.780 56.400 -0.358 0.000 0.845 226 E CB 1.015 30.451 29.700 -0.441 0.000 0.782 226 E HN -0.266 8.054 8.360 -0.067 0.000 0.491 227 F N -1.335 118.490 119.950 -0.208 0.000 2.556 227 F HA 0.187 nan 4.527 nan 0.000 0.327 227 F C -1.512 174.206 175.800 -0.137 0.000 1.059 227 F CA -0.514 57.370 58.000 -0.193 0.000 0.953 227 F CB 2.707 41.560 39.000 -0.245 0.000 1.227 227 F HN -0.306 7.974 8.300 0.028 0.037 0.478 228 S N -0.146 115.620 115.700 0.110 0.000 2.548 228 S HA 0.230 nan 4.470 nan 0.000 0.286 228 S C 0.144 174.731 174.600 -0.021 0.000 1.098 228 S CA -1.200 57.009 58.200 0.015 0.000 0.930 228 S CB 2.694 65.883 63.200 -0.018 0.000 1.070 228 S HN 0.088 8.502 8.310 0.173 0.000 0.480 229 G N 4.883 113.645 108.800 -0.063 0.000 2.566 229 G HA2 -0.494 nan 3.960 nan 0.000 0.280 229 G HA3 -0.494 nan 3.960 nan 0.000 0.280 229 G C -0.034 174.753 174.900 -0.189 0.000 1.225 229 G CA 0.716 45.745 45.100 -0.119 0.000 0.966 229 G HN 0.211 8.468 8.290 -0.054 0.000 0.560 230 D N 1.708 121.915 120.400 -0.321 0.000 2.126 230 D HA -0.251 nan 4.640 nan 0.000 0.190 230 D C 2.088 178.110 176.300 -0.463 0.000 1.001 230 D CA 3.286 56.908 54.000 -0.629 0.000 0.841 230 D CB -0.200 39.957 40.800 -1.073 0.000 0.949 230 D HN 0.195 8.386 8.370 -0.299 0.000 0.446 231 I N -0.537 119.909 120.570 -0.207 0.000 2.315 231 I HA -0.363 nan 4.170 nan 0.000 0.248 231 I C 0.999 177.001 176.117 -0.192 0.000 1.117 231 I CA 2.151 63.428 61.300 -0.037 0.000 1.404 231 I CB -0.042 37.972 38.000 0.023 0.000 1.071 231 I HN -0.207 7.888 8.210 -0.191 0.000 0.419 232 K N -0.533 119.766 120.400 -0.168 0.000 2.044 232 K HA -0.465 nan 4.320 nan 0.000 0.210 232 K C 2.354 178.861 176.600 -0.156 0.000 1.049 232 K CA 3.852 60.033 56.287 -0.176 0.000 0.927 232 K CB -0.729 31.741 32.500 -0.051 0.000 0.713 232 K HN -0.460 7.733 8.250 -0.096 0.000 0.443 233 N N -1.638 116.994 118.700 -0.113 0.000 2.270 233 N HA -0.239 nan 4.740 nan 0.000 0.181 233 N C 2.477 177.974 175.510 -0.021 0.000 1.016 233 N CA 2.844 55.859 53.050 -0.059 0.000 0.870 233 N CB -0.157 38.298 38.487 -0.053 0.000 0.979 233 N HN -0.190 8.111 8.380 -0.131 0.000 0.431 234 G N 1.072 109.876 108.800 0.007 0.000 2.480 234 G HA2 -0.297 nan 3.960 nan 0.000 0.216 234 G HA3 -0.297 nan 3.960 nan 0.000 0.216 234 G C 0.835 175.700 174.900 -0.059 0.000 1.200 234 G CA 1.911 47.057 45.100 0.077 0.000 0.782 234 G HN 0.141 8.342 8.290 -0.024 0.075 0.554 235 L N 1.116 122.241 121.223 -0.163 0.000 2.046 235 L HA -0.380 nan 4.340 nan 0.000 0.208 235 L C 2.138 178.898 176.870 -0.183 0.000 1.077 235 L CA 2.699 57.407 54.840 -0.219 0.000 0.747 235 L CB -0.209 41.594 42.059 -0.426 0.000 0.896 235 L HN 0.085 8.191 8.230 -0.207 0.000 0.432 236 L N -2.428 118.697 121.223 -0.163 0.000 2.191 236 L HA -0.409 nan 4.340 nan 0.000 0.212 236 L C 1.807 178.610 176.870 -0.111 0.000 1.103 236 L CA 2.940 57.704 54.840 -0.128 0.000 0.769 236 L CB -0.707 41.307 42.059 -0.075 0.000 0.908 236 L HN 0.041 8.171 8.230 -0.167 0.000 0.438 237 A N -0.354 122.395 122.820 -0.117 0.000 1.972 237 A HA -0.299 nan 4.320 nan 0.000 0.219 237 A C 1.883 179.238 177.584 -0.382 0.000 1.169 237 A CA 3.419 55.270 52.037 -0.311 0.000 0.635 237 A CB -1.178 17.611 19.000 -0.351 0.000 0.810 237 A HN -0.165 7.936 8.150 -0.081 0.000 0.446 238 I N -1.600 118.838 120.570 -0.221 0.000 2.252 238 I HA -0.475 nan 4.170 nan 0.000 0.245 238 I C 1.801 177.811 176.117 -0.178 0.000 1.102 238 I CA 3.703 64.904 61.300 -0.166 0.000 1.385 238 I CB -0.250 37.703 38.000 -0.079 0.000 1.064 238 I HN -0.753 7.353 8.210 -0.173 0.000 0.414 239 V N 0.717 120.534 119.914 -0.163 0.000 2.295 239 V HA -0.514 nan 4.120 nan 0.000 0.246 239 V C 1.999 178.003 176.094 -0.151 0.000 1.049 239 V CA 4.959 67.142 62.300 -0.195 0.000 1.024 239 V CB -1.000 30.583 31.823 -0.400 0.000 0.648 239 V HN -0.489 7.598 8.190 -0.171 0.000 0.447 240 K N -1.041 119.272 120.400 -0.145 0.000 2.097 240 K HA -0.360 nan 4.320 nan 0.000 0.206 240 K C 2.503 179.030 176.600 -0.121 0.000 1.049 240 K CA 3.288 59.527 56.287 -0.080 0.000 0.933 240 K CB -0.494 32.032 32.500 0.042 0.000 0.717 240 K HN 0.399 8.557 8.250 -0.154 0.000 0.442 241 S N 0.219 115.781 115.700 -0.230 0.000 2.382 241 S HA -0.287 nan 4.470 nan 0.000 0.228 241 S C 2.132 176.619 174.600 -0.188 0.000 1.027 241 S CA 3.846 61.937 58.200 -0.182 0.000 0.991 241 S CB -0.141 62.974 63.200 -0.142 0.000 0.823 241 S HN -0.148 7.876 8.310 -0.300 0.107 0.469 242 V N 0.336 120.028 119.914 -0.371 0.000 2.407 242 V HA -0.218 nan 4.120 nan 0.000 0.245 242 V C 1.554 177.604 176.094 -0.073 0.000 1.041 242 V CA 2.861 64.895 62.300 -0.443 0.000 1.040 242 V CB -0.462 31.078 31.823 -0.471 0.000 0.671 242 V HN -0.408 7.591 8.190 -0.318 0.000 0.455 243 E N -2.391 117.800 120.200 -0.013 0.000 2.033 243 E HA -0.062 nan 4.350 nan 0.000 0.189 243 E C 0.328 176.961 176.600 0.056 0.000 0.979 243 E CA 1.346 57.785 56.400 0.065 0.000 0.802 243 E CB 1.067 30.782 29.700 0.025 0.000 0.763 243 E HN -0.120 8.222 8.360 -0.029 0.000 0.449 244 N N -1.488 117.208 118.700 -0.007 0.000 2.812 244 N HA 0.162 nan 4.740 nan 0.000 0.262 244 N C -0.680 174.794 175.510 -0.060 0.000 1.241 244 N CA -0.125 52.894 53.050 -0.052 0.000 0.854 244 N CB 1.514 40.011 38.487 0.017 0.000 1.506 244 N HN -0.212 8.156 8.380 -0.018 0.000 0.576 245 R N 5.605 126.004 120.500 -0.169 0.000 2.091 245 R HA -0.305 nan 4.340 nan 0.000 0.238 245 R C 1.304 177.742 176.300 0.230 0.000 1.136 245 R CA 3.410 59.498 56.100 -0.021 0.000 0.959 245 R CB -0.086 30.197 30.300 -0.029 0.000 0.856 245 R HN 0.473 8.588 8.270 -0.258 0.000 0.437 246 F N -3.464 116.660 119.950 0.291 0.000 2.216 246 F HA -0.217 nan 4.527 nan 0.000 0.300 246 F C 1.649 177.600 175.800 0.251 0.000 1.085 246 F CA 1.157 59.334 58.000 0.294 0.000 1.326 246 F CB -1.197 37.919 39.000 0.194 0.000 1.027 246 F HN -0.483 7.605 8.300 -0.546 -0.115 0.497 247 A N -0.804 122.213 122.820 0.327 0.000 1.968 247 A HA -0.250 nan 4.320 nan 0.000 0.217 247 A C 1.538 179.217 177.584 0.159 0.000 1.169 247 A CA 2.482 54.638 52.037 0.198 0.000 0.638 247 A CB -0.942 18.122 19.000 0.107 0.000 0.812 247 A HN -0.557 7.939 8.150 0.251 -0.195 0.446 248 Y N 0.386 120.694 120.300 0.014 0.000 2.097 248 Y HA -0.471 nan 4.550 nan 0.000 0.282 248 Y C 1.686 177.517 175.900 -0.116 0.000 1.152 248 Y CA 3.864 61.887 58.100 -0.128 0.000 1.136 248 Y CB 0.014 38.272 38.460 -0.336 0.000 0.975 248 Y HN -0.611 7.710 8.280 0.225 0.093 0.498 249 F N -2.664 117.368 119.950 0.137 0.000 2.186 249 F HA -0.387 nan 4.527 nan 0.000 0.299 249 F C 1.816 177.651 175.800 0.059 0.000 1.090 249 F CA 3.739 61.773 58.000 0.057 0.000 1.307 249 F CB -0.810 38.309 39.000 0.197 0.000 1.019 249 F HN -0.337 8.096 8.300 0.222 0.000 0.489 250 A N -1.186 121.835 122.820 0.335 0.000 1.972 250 A HA -0.337 nan 4.320 nan 0.000 0.219 250 A C 2.250 180.022 177.584 0.314 0.000 1.169 250 A CA 3.290 55.576 52.037 0.415 0.000 0.635 250 A CB -1.072 18.167 19.000 0.397 0.000 0.810 250 A HN -0.139 8.228 8.150 0.362 0.000 0.446 251 E N -1.367 118.890 120.200 0.094 0.000 2.028 251 E HA -0.306 nan 4.350 nan 0.000 0.190 251 E C 2.651 179.056 176.600 -0.326 0.000 0.984 251 E CA 3.061 59.395 56.400 -0.111 0.000 0.800 251 E CB 0.068 29.732 29.700 -0.061 0.000 0.758 251 E HN -0.251 8.053 8.360 0.072 0.099 0.448 252 R N -0.954 119.436 120.500 -0.184 0.000 2.083 252 R HA -0.271 nan 4.340 nan 0.000 0.237 252 R C 2.888 179.185 176.300 -0.006 0.000 1.137 252 R CA 2.097 58.150 56.100 -0.079 0.000 0.951 252 R CB -0.549 29.657 30.300 -0.156 0.000 0.851 252 R HN -0.232 7.822 8.270 -0.262 0.059 0.434 253 L N -1.600 119.641 121.223 0.031 0.000 2.012 253 L HA -0.425 nan 4.340 nan 0.000 0.210 253 L C 1.720 178.568 176.870 -0.037 0.000 1.073 253 L CA 3.384 58.231 54.840 0.012 0.000 0.748 253 L CB -0.585 41.471 42.059 -0.005 0.000 0.891 253 L HN 0.407 8.683 8.230 0.077 0.000 0.431 254 H N -0.908 118.064 119.070 -0.163 0.000 2.387 254 H HA -0.436 nan 4.556 nan 0.000 0.299 254 H C 1.803 176.971 175.328 -0.268 0.000 1.099 254 H CA 3.908 59.718 56.048 -0.397 0.000 1.315 254 H CB 0.212 29.337 29.762 -1.061 0.000 1.380 254 H HN -0.421 7.903 8.280 0.072 0.000 0.513 255 H N -2.703 116.328 119.070 -0.066 0.000 2.428 255 H HA -0.183 nan 4.556 nan 0.000 0.296 255 H C 2.486 177.779 175.328 -0.058 0.000 1.062 255 H CA 1.657 57.667 56.048 -0.063 0.000 1.350 255 H CB 0.019 29.782 29.762 0.000 0.000 1.403 255 H HN -0.564 7.508 8.280 -0.304 0.025 0.533 256 A N 0.776 123.629 122.820 0.054 0.000 1.908 256 A HA -0.258 nan 4.320 nan 0.000 0.218 256 A C 1.487 179.086 177.584 0.025 0.000 1.181 256 A CA 3.067 55.130 52.037 0.043 0.000 0.627 256 A CB -0.657 18.367 19.000 0.040 0.000 0.818 256 A HN -0.157 7.925 8.150 0.039 0.091 0.445 257 M N -4.432 115.165 119.600 -0.005 0.000 2.561 257 M HA -0.073 nan 4.480 nan 0.000 0.238 257 M C -0.041 176.268 176.300 0.015 0.000 1.131 257 M CA 0.503 55.823 55.300 0.034 0.000 1.046 257 M CB 0.464 33.136 32.600 0.121 0.000 1.532 257 M HN -0.466 7.799 8.290 -0.042 0.000 0.497 258 K N -0.210 120.163 120.400 -0.046 0.000 2.154 258 K HA 0.053 nan 4.320 nan 0.000 0.264 258 K C 0.322 176.921 176.600 -0.002 0.000 1.008 258 K CA 0.710 56.968 56.287 -0.049 0.000 0.937 258 K CB 0.564 33.023 32.500 -0.068 0.000 1.002 258 K HN -0.551 7.504 8.250 -0.034 0.175 0.469 259 G N 2.988 111.790 108.800 0.003 0.000 2.598 259 G HA2 -0.333 nan 3.960 nan 0.000 0.269 259 G HA3 -0.333 nan 3.960 nan 0.000 0.269 259 G C -1.485 173.419 174.900 0.005 0.000 1.289 259 G CA -0.151 44.953 45.100 0.007 0.000 0.926 259 G HN 0.195 8.486 8.290 0.002 0.000 0.567 260 L N 2.066 123.293 121.223 0.006 0.000 2.490 260 L HA 0.094 nan 4.340 nan 0.000 0.274 260 L C 1.484 178.360 176.870 0.011 0.000 1.201 260 L CA 2.404 57.247 54.840 0.006 0.000 0.869 260 L CB -0.317 41.745 42.059 0.005 0.000 1.123 260 L HN 0.966 9.199 8.230 0.006 0.000 0.484 261 G N 4.104 112.913 108.800 0.013 0.000 2.692 261 G HA2 -0.305 nan 3.960 nan 0.000 0.248 261 G HA3 -0.305 nan 3.960 nan 0.000 0.248 261 G C -1.815 173.104 174.900 0.031 0.000 1.340 261 G CA -0.402 44.712 45.100 0.023 0.000 0.896 261 G HN 0.331 8.627 8.290 0.010 0.000 0.570 262 T N -0.712 113.869 114.554 0.045 0.000 2.900 262 T HA 0.259 nan 4.350 nan 0.000 0.303 262 T C -1.868 172.868 174.700 0.061 0.000 1.142 262 T CA -0.593 61.542 62.100 0.059 0.000 1.007 262 T CB 3.461 72.382 68.868 0.089 0.000 1.156 262 T HN 0.083 8.351 8.240 0.046 0.000 0.490 263 S N 2.032 117.769 115.700 0.062 0.000 2.665 263 S HA 0.323 nan 4.470 nan 0.000 0.230 263 S C 0.766 175.419 174.600 0.087 0.000 1.326 263 S CA -2.688 55.550 58.200 0.063 0.000 1.055 263 S CB 0.127 63.361 63.200 0.055 0.000 1.178 263 S HN 0.303 8.525 8.310 0.057 0.122 0.489 264 D N 8.346 128.813 120.400 0.111 0.000 2.182 264 D HA -0.357 nan 4.640 nan 0.000 0.201 264 D C 1.404 177.795 176.300 0.151 0.000 0.986 264 D CA 3.791 57.895 54.000 0.174 0.000 0.847 264 D CB 0.006 40.902 40.800 0.161 0.000 0.942 264 D HN -0.043 8.333 8.370 0.099 0.053 0.467 265 K N -1.631 118.829 120.400 0.101 0.000 2.002 265 K HA -0.204 nan 4.320 nan 0.000 0.209 265 K C 2.467 179.130 176.600 0.105 0.000 1.048 265 K CA 3.069 59.411 56.287 0.092 0.000 0.930 265 K CB -0.774 31.762 32.500 0.060 0.000 0.714 265 K HN 0.126 8.363 8.250 0.084 0.064 0.438 266 T N 3.482 118.092 114.554 0.094 0.000 2.684 266 T HA -0.266 nan 4.350 nan 0.000 0.267 266 T C 1.866 176.632 174.700 0.110 0.000 1.036 266 T CA 4.068 66.230 62.100 0.102 0.000 1.148 266 T CB -0.443 68.479 68.868 0.090 0.000 0.863 266 T HN -0.647 7.642 8.240 0.082 0.000 0.436 267 L N 1.728 123.013 121.223 0.103 0.000 1.970 267 L HA -0.331 nan 4.340 nan 0.000 0.212 267 L C 1.307 178.239 176.870 0.104 0.000 1.071 267 L CA 3.075 57.964 54.840 0.082 0.000 0.751 267 L CB -0.290 41.817 42.059 0.081 0.000 0.889 267 L HN -0.481 7.739 8.230 0.106 0.073 0.432 268 I N -1.929 118.742 120.570 0.168 0.000 2.118 268 I HA -0.698 nan 4.170 nan 0.000 0.241 268 I C 1.847 178.107 176.117 0.238 0.000 1.070 268 I CA 4.441 65.860 61.300 0.198 0.000 1.327 268 I CB -0.474 37.668 38.000 0.237 0.000 1.034 268 I HN 0.289 8.523 8.210 0.201 0.097 0.405 269 R N -0.451 120.202 120.500 0.255 0.000 2.094 269 R HA -0.368 nan 4.340 nan 0.000 0.239 269 R C 2.860 179.290 176.300 0.218 0.000 1.137 269 R CA 3.748 60.013 56.100 0.276 0.000 0.943 269 R CB -0.067 30.303 30.300 0.117 0.000 0.850 269 R HN -0.369 8.024 8.270 0.205 0.000 0.433 270 I N -0.831 119.820 120.570 0.135 0.000 2.286 270 I HA -0.410 nan 4.170 nan 0.000 0.245 270 I C 1.939 178.056 176.117 0.000 0.000 1.104 270 I CA 3.719 65.053 61.300 0.057 0.000 1.397 270 I CB 0.030 38.090 38.000 0.101 0.000 1.072 270 I HN 0.037 8.327 8.210 0.133 0.000 0.417 271 L N -0.475 120.760 121.223 0.021 0.000 2.017 271 L HA -0.439 nan 4.340 nan 0.000 0.208 271 L C 2.472 179.331 176.870 -0.018 0.000 1.073 271 L CA 3.705 58.533 54.840 -0.021 0.000 0.745 271 L CB -0.558 41.483 42.059 -0.030 0.000 0.894 271 L HN -0.250 8.010 8.230 0.050 0.000 0.432 272 V N -1.530 118.397 119.914 0.022 0.000 2.270 272 V HA -0.454 nan 4.120 nan 0.000 0.245 272 V C 2.318 178.426 176.094 0.023 0.000 1.043 272 V CA 4.648 66.933 62.300 -0.025 0.000 1.014 272 V CB -0.858 30.894 31.823 -0.119 0.000 0.645 272 V HN 0.104 8.337 8.190 0.071 0.000 0.447 273 S N -0.217 115.573 115.700 0.150 0.000 2.423 273 S HA -0.225 nan 4.470 nan 0.000 0.231 273 S C 1.890 176.489 174.600 -0.002 0.000 1.014 273 S CA 3.582 61.857 58.200 0.125 0.000 0.965 273 S CB -0.073 63.233 63.200 0.177 0.000 0.785 273 S HN 0.147 8.591 8.310 0.223 0.000 0.495 274 R N -0.637 119.819 120.500 -0.074 0.000 2.334 274 R HA 0.260 nan 4.340 nan 0.000 0.212 274 R C 2.297 178.555 176.300 -0.069 0.000 0.897 274 R CA 0.018 56.049 56.100 -0.115 0.000 1.056 274 R CB 0.383 30.537 30.300 -0.244 0.000 1.046 274 R HN -0.201 8.025 8.270 -0.073 0.000 0.513 275 S N 1.270 116.936 115.700 -0.056 0.000 2.389 275 S HA -0.350 nan 4.470 nan 0.000 0.231 275 S C 0.773 175.348 174.600 -0.041 0.000 1.052 275 S CA 4.309 62.479 58.200 -0.050 0.000 1.053 275 S CB -0.467 62.701 63.200 -0.054 0.000 0.886 275 S HN -0.163 8.116 8.310 -0.052 0.000 0.456 276 E N -0.358 119.821 120.200 -0.035 0.000 2.476 276 E HA 0.073 nan 4.350 nan 0.000 0.196 276 E C 0.616 177.209 176.600 -0.012 0.000 1.029 276 E CA 0.327 56.712 56.400 -0.026 0.000 0.896 276 E CB -0.070 29.613 29.700 -0.029 0.000 1.012 276 E HN 0.168 8.508 8.360 -0.035 0.000 0.475 277 I N -1.464 119.101 120.570 -0.009 0.000 3.196 277 I HA -0.151 nan 4.170 nan 0.000 0.248 277 I C -0.123 176.010 176.117 0.027 0.000 1.105 277 I CA 1.357 62.667 61.300 0.016 0.000 1.482 277 I CB 1.666 39.683 38.000 0.029 0.000 1.400 277 I HN -0.146 7.863 8.210 -0.022 0.187 0.464 278 D N -4.030 116.377 120.400 0.012 0.000 2.783 278 D HA 0.069 nan 4.640 nan 0.000 0.306 278 D C 0.505 176.749 176.300 -0.093 0.000 1.633 278 D CA -0.484 53.509 54.000 -0.012 0.000 0.796 278 D CB -0.084 40.819 40.800 0.171 0.000 1.230 278 D HN -0.506 7.859 8.370 -0.009 0.000 0.441 279 L N 1.455 122.634 121.223 -0.074 0.000 2.265 279 L HA -0.207 nan 4.340 nan 0.000 0.215 279 L C 0.484 177.300 176.870 -0.089 0.000 1.117 279 L CA 2.467 57.261 54.840 -0.076 0.000 0.782 279 L CB -0.380 41.641 42.059 -0.064 0.000 0.914 279 L HN -0.579 7.617 8.230 -0.057 0.000 0.441 280 A N -0.974 121.783 122.820 -0.105 0.000 1.873 280 A HA -0.366 nan 4.320 nan 0.000 0.215 280 A C 1.636 179.119 177.584 -0.168 0.000 1.186 280 A CA 3.565 55.540 52.037 -0.103 0.000 0.616 280 A CB -1.050 17.897 19.000 -0.089 0.000 0.823 280 A HN 0.074 8.125 8.150 -0.100 0.039 0.442 281 N N -0.667 117.830 118.700 -0.338 0.000 2.106 281 N HA -0.273 nan 4.740 nan 0.000 0.188 281 N C 2.032 177.298 175.510 -0.406 0.000 1.029 281 N CA 3.626 56.313 53.050 -0.606 0.000 0.848 281 N CB -0.164 37.406 38.487 -1.529 0.000 1.007 281 N HN -0.800 7.376 8.380 -0.340 0.000 0.423 282 I N 0.324 120.750 120.570 -0.240 0.000 2.335 282 I HA -0.583 nan 4.170 nan 0.000 0.251 282 I C 1.667 177.838 176.117 0.091 0.000 1.129 282 I CA 4.272 65.608 61.300 0.060 0.000 1.402 282 I CB -0.369 37.706 38.000 0.125 0.000 1.069 282 I HN 0.263 8.300 8.210 -0.287 0.000 0.424 283 K N -1.718 118.692 120.400 0.016 0.000 2.097 283 K HA -0.334 nan 4.320 nan 0.000 0.205 283 K C 1.845 178.515 176.600 0.116 0.000 1.050 283 K CA 3.748 60.070 56.287 0.060 0.000 0.938 283 K CB -0.340 32.169 32.500 0.015 0.000 0.718 283 K HN -0.027 8.188 8.250 -0.044 0.008 0.442 284 E N -1.114 119.115 120.200 0.049 0.000 2.107 284 E HA -0.221 nan 4.350 nan 0.000 0.191 284 E C 2.246 178.898 176.600 0.087 0.000 0.982 284 E CA 2.916 59.351 56.400 0.057 0.000 0.809 284 E CB -0.565 29.138 29.700 0.005 0.000 0.756 284 E HN -0.377 7.877 8.360 -0.018 0.095 0.459 285 T N 2.411 117.028 114.554 0.105 0.000 2.867 285 T HA -0.192 nan 4.350 nan 0.000 0.268 285 T C 1.775 176.548 174.700 0.122 0.000 1.057 285 T CA 4.658 66.830 62.100 0.120 0.000 1.136 285 T CB -0.641 68.352 68.868 0.208 0.000 0.874 285 T HN -0.138 8.146 8.240 0.074 0.000 0.466 286 F N 2.727 122.711 119.950 0.057 0.000 2.060 286 F HA -0.438 nan 4.527 nan 0.000 0.295 286 F C 0.716 176.570 175.800 0.091 0.000 1.120 286 F CA 3.836 61.903 58.000 0.111 0.000 1.205 286 F CB 0.364 39.426 39.000 0.104 0.000 0.986 286 F HN -0.174 8.246 8.300 0.347 0.089 0.470 287 Q N -0.634 119.359 119.800 0.321 0.000 2.029 287 Q HA -0.574 nan 4.340 nan 0.000 0.209 287 Q C 2.177 178.194 176.000 0.028 0.000 0.999 287 Q CA 3.603 59.528 55.803 0.203 0.000 0.857 287 Q CB -0.397 28.456 28.738 0.191 0.000 0.926 287 Q HN -0.343 8.170 8.270 0.405 0.000 0.415 288 A N -1.620 121.198 122.820 -0.005 0.000 1.917 288 A HA -0.264 nan 4.320 nan 0.000 0.219 288 A C 2.107 179.579 177.584 -0.187 0.000 1.182 288 A CA 2.810 54.810 52.037 -0.061 0.000 0.633 288 A CB -0.697 18.283 19.000 -0.035 0.000 0.819 288 A HN -0.454 7.721 8.150 0.041 0.000 0.448 289 M N -4.131 115.248 119.600 -0.367 0.000 2.334 289 M HA -0.195 nan 4.480 nan 0.000 0.266 289 M C 1.299 177.066 176.300 -0.890 0.000 1.082 289 M CA 2.858 57.727 55.300 -0.717 0.000 1.141 289 M CB 0.991 32.916 32.600 -1.125 0.000 1.380 289 M HN -0.418 7.578 8.290 -0.318 0.104 0.440 290 Y N -4.330 115.753 120.300 -0.362 0.000 2.453 290 Y HA 0.121 nan 4.550 nan 0.000 0.247 290 Y C 1.272 177.123 175.900 -0.081 0.000 1.124 290 Y CA -0.107 57.771 58.100 -0.370 0.000 1.243 290 Y CB 1.079 39.005 38.460 -0.889 0.000 1.213 290 Y HN -0.143 7.780 8.280 -0.409 0.112 0.523 291 G N -0.239 108.613 108.800 0.086 0.000 4.677 291 G HA2 -0.409 nan 3.960 nan 0.000 0.215 291 G HA3 -0.409 nan 3.960 nan 0.000 0.215 291 G C -0.588 174.440 174.900 0.213 0.000 1.506 291 G CA 0.167 45.350 45.100 0.139 0.000 1.016 291 G HN 0.334 8.627 8.290 0.005 0.000 0.653 292 K N 2.762 123.372 120.400 0.349 0.000 2.138 292 K HA 0.111 nan 4.320 nan 0.000 0.251 292 K C -1.234 175.687 176.600 0.534 0.000 1.015 292 K CA -0.488 56.051 56.287 0.421 0.000 0.917 292 K CB 0.811 33.612 32.500 0.503 0.000 1.021 292 K HN -0.181 8.267 8.250 0.424 0.056 0.485 293 S N 0.045 116.017 115.700 0.454 0.000 2.601 293 S HA 0.021 nan 4.470 nan 0.000 0.271 293 S C 1.434 176.304 174.600 0.449 0.000 1.305 293 S CA -1.206 57.244 58.200 0.417 0.000 1.022 293 S CB 1.186 64.555 63.200 0.282 0.000 0.940 293 S HN -0.052 8.766 8.310 0.356 -0.294 0.525 294 L N 7.047 128.359 121.223 0.148 0.000 2.079 294 L HA -0.265 nan 4.340 nan 0.000 0.210 294 L C 0.726 177.576 176.870 -0.033 0.000 1.081 294 L CA 2.801 57.453 54.840 -0.313 0.000 0.752 294 L CB -0.195 41.581 42.059 -0.471 0.000 0.896 294 L HN 0.527 8.876 8.230 0.200 0.000 0.433 295 Y N -0.886 119.385 120.300 -0.049 0.000 2.128 295 Y HA -0.596 nan 4.550 nan 0.000 0.284 295 Y C 1.244 177.131 175.900 -0.021 0.000 1.154 295 Y CA 4.543 62.594 58.100 -0.083 0.000 1.149 295 Y CB -0.327 38.056 38.460 -0.128 0.000 0.976 295 Y HN -0.536 7.863 8.280 0.219 0.013 0.505 296 E N -1.226 119.155 120.200 0.301 0.000 2.077 296 E HA -0.458 nan 4.350 nan 0.000 0.193 296 E C 2.418 179.063 176.600 0.074 0.000 0.989 296 E CA 2.792 59.313 56.400 0.202 0.000 0.800 296 E CB -0.634 29.193 29.700 0.211 0.000 0.746 296 E HN -0.274 8.220 8.360 0.353 0.078 0.452 297 F N -0.017 119.947 119.950 0.023 0.000 2.095 297 F HA -0.377 nan 4.527 nan 0.000 0.298 297 F C 2.053 177.786 175.800 -0.111 0.000 1.104 297 F CA 4.435 62.425 58.000 -0.017 0.000 1.232 297 F CB 0.101 39.100 39.000 -0.002 0.000 0.987 297 F HN -0.137 8.442 8.300 0.464 0.000 0.475 298 I N -1.256 119.307 120.570 -0.012 0.000 2.202 298 I HA -0.627 nan 4.170 nan 0.000 0.242 298 I C 1.442 177.440 176.117 -0.198 0.000 1.091 298 I CA 4.236 65.441 61.300 -0.158 0.000 1.368 298 I CB -0.216 37.608 38.000 -0.292 0.000 1.058 298 I HN -0.122 8.080 8.210 -0.014 0.000 0.410 299 A N -1.217 121.461 122.820 -0.236 0.000 2.019 299 A HA -0.346 nan 4.320 nan 0.000 0.219 299 A C 1.277 178.785 177.584 -0.126 0.000 1.164 299 A CA 3.112 55.020 52.037 -0.214 0.000 0.644 299 A CB -0.781 18.105 19.000 -0.190 0.000 0.805 299 A HN 0.048 8.052 8.150 -0.243 0.000 0.449 300 D N -1.690 118.642 120.400 -0.114 0.000 2.149 300 D HA -0.044 nan 4.640 nan 0.000 0.206 300 D C 1.761 178.011 176.300 -0.084 0.000 0.967 300 D CA 1.567 55.505 54.000 -0.105 0.000 0.848 300 D CB 0.231 40.938 40.800 -0.154 0.000 0.998 300 D HN -0.397 7.899 8.370 -0.117 0.004 0.474 301 D N -0.789 119.567 120.400 -0.073 0.000 2.234 301 D HA -0.019 nan 4.640 nan 0.000 0.205 301 D C 0.271 176.555 176.300 -0.026 0.000 0.962 301 D CA 1.797 55.776 54.000 -0.035 0.000 0.855 301 D CB 1.052 41.853 40.800 0.002 0.000 0.951 301 D HN -0.294 8.030 8.370 -0.076 0.000 0.500 302 C N -1.906 117.351 119.300 -0.072 0.000 2.349 302 C HA 0.344 nan 4.460 nan 0.000 0.361 302 C C -1.319 173.643 174.990 -0.047 0.000 1.189 302 C CA -1.076 57.898 59.018 -0.074 0.000 2.155 302 C CB 1.881 29.457 27.740 -0.275 0.000 2.336 302 C HN -0.015 8.115 8.230 -0.105 0.037 0.540 303 S N 0.465 116.181 115.700 0.026 0.000 2.732 303 S HA 0.285 nan 4.470 nan 0.000 0.293 303 S C -0.724 173.892 174.600 0.027 0.000 1.159 303 S CA -0.837 57.370 58.200 0.010 0.000 0.847 303 S CB 2.077 65.290 63.200 0.023 0.000 1.169 303 S HN 0.128 8.518 8.310 0.134 0.000 0.501 304 G N 0.952 109.745 108.800 -0.012 0.000 2.575 304 G HA2 -0.410 nan 3.960 nan 0.000 0.267 304 G HA3 -0.410 nan 3.960 nan 0.000 0.267 304 G C 0.279 175.122 174.900 -0.095 0.000 1.264 304 G CA 0.447 45.522 45.100 -0.042 0.000 0.935 304 G HN 0.225 8.503 8.290 -0.020 0.000 0.568 305 D N 1.785 122.067 120.400 -0.196 0.000 2.224 305 D HA -0.116 nan 4.640 nan 0.000 0.205 305 D C 1.583 177.749 176.300 -0.223 0.000 0.965 305 D CA 2.854 56.623 54.000 -0.386 0.000 0.852 305 D CB -0.134 40.090 40.800 -0.960 0.000 0.947 305 D HN 0.227 8.474 8.370 -0.205 0.000 0.494 306 Y N 1.407 121.606 120.300 -0.168 0.000 2.081 306 Y HA -0.481 nan 4.550 nan 0.000 0.280 306 Y C 1.197 177.090 175.900 -0.012 0.000 1.163 306 Y CA 2.171 60.293 58.100 0.037 0.000 1.135 306 Y CB -0.319 38.167 38.460 0.045 0.000 0.970 306 Y HN -0.497 7.796 8.280 0.062 0.024 0.498 307 K N -1.926 118.366 120.400 -0.179 0.000 2.063 307 K HA -0.494 nan 4.320 nan 0.000 0.208 307 K C 2.164 178.626 176.600 -0.231 0.000 1.048 307 K CA 3.753 59.862 56.287 -0.298 0.000 0.928 307 K CB -0.359 32.026 32.500 -0.190 0.000 0.713 307 K HN -0.145 7.993 8.250 -0.018 0.102 0.442 308 D N -0.146 120.170 120.400 -0.140 0.000 2.097 308 D HA -0.258 nan 4.640 nan 0.000 0.197 308 D C 2.377 178.642 176.300 -0.059 0.000 0.984 308 D CA 3.208 57.150 54.000 -0.097 0.000 0.826 308 D CB -0.371 40.388 40.800 -0.068 0.000 0.973 308 D HN -0.756 7.454 8.370 -0.123 0.086 0.460 309 L N 0.322 121.546 121.223 0.000 0.000 1.970 309 L HA -0.305 nan 4.340 nan 0.000 0.212 309 L C 1.633 178.488 176.870 -0.025 0.000 1.071 309 L CA 3.268 58.148 54.840 0.067 0.000 0.751 309 L CB -0.257 41.940 42.059 0.230 0.000 0.889 309 L HN 0.039 8.272 8.230 0.005 0.000 0.432 310 L N -1.812 119.346 121.223 -0.109 0.000 2.042 310 L HA -0.374 nan 4.340 nan 0.000 0.210 310 L C 2.575 179.325 176.870 -0.200 0.000 1.076 310 L CA 3.646 58.375 54.840 -0.185 0.000 0.749 310 L CB -0.505 41.337 42.059 -0.362 0.000 0.893 310 L HN -0.080 8.074 8.230 -0.127 0.000 0.432 311 L N -2.697 118.375 121.223 -0.252 0.000 2.201 311 L HA -0.447 nan 4.340 nan 0.000 0.212 311 L C 2.450 179.266 176.870 -0.090 0.000 1.105 311 L CA 2.978 57.623 54.840 -0.326 0.000 0.775 311 L CB -0.718 41.037 42.059 -0.506 0.000 0.913 311 L HN 0.107 8.107 8.230 -0.247 0.081 0.440 312 Q N -0.273 119.509 119.800 -0.031 0.000 2.096 312 Q HA -0.257 nan 4.340 nan 0.000 0.197 312 Q C 2.207 178.211 176.000 0.007 0.000 0.964 312 Q CA 3.002 58.822 55.803 0.028 0.000 0.838 312 Q CB 0.293 29.054 28.738 0.038 0.000 0.906 312 Q HN -0.127 7.996 8.270 -0.054 0.114 0.444 313 I N -0.583 119.972 120.570 -0.025 0.000 2.208 313 I HA -0.477 nan 4.170 nan 0.000 0.245 313 I C 1.589 177.689 176.117 -0.028 0.000 1.097 313 I CA 4.213 65.494 61.300 -0.033 0.000 1.363 313 I CB 0.247 38.218 38.000 -0.049 0.000 1.051 313 I HN 0.016 8.205 8.210 -0.035 0.000 0.413 314 T N -0.921 113.611 114.554 -0.038 0.000 2.770 314 T HA -0.131 nan 4.350 nan 0.000 0.263 314 T C 0.960 175.682 174.700 0.036 0.000 1.039 314 T CA 3.099 65.185 62.100 -0.025 0.000 1.142 314 T CB 0.271 69.098 68.868 -0.068 0.000 0.868 314 T HN -0.253 7.948 8.240 -0.064 0.000 0.435 315 G N 1.435 110.289 108.800 0.090 0.000 2.829 315 G HA2 -0.375 nan 3.960 nan 0.000 0.628 315 G HA3 -0.375 nan 3.960 nan 0.000 0.628 315 G C -1.986 172.994 174.900 0.134 0.000 1.412 315 G CA -0.343 44.830 45.100 0.122 0.000 0.864 315 G HN -0.417 7.810 8.290 0.079 0.110 0.544 316 H N 0.000 119.051 119.070 -0.032 0.000 2.539 316 H HA 0.000 nan 4.556 nan 0.000 0.296 316 H CA 0.000 55.908 56.048 -0.232 0.000 1.023 316 H CB 0.000 29.528 29.762 -0.390 0.000 1.292 316 H HN 0.000 8.380 8.280 0.166 0.000 0.496