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 1tqp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIAELYGKXG KHSWRIXDAI FKNLWDYEYV PLQLISSHAR IGEEKARNIL DATA SEQUENCE KYLSDLRVVQ NRQKDYEGST FTFIGLSLYS LHRLVRSGKV DAIGKLXGEG DATA SEQUENCE KESAVFNCYS EKFGECVVKF HKVXXXXXXK VKEXXXXXXX HFSVLAIRSA DATA SEQUENCE RNEFRALQKL QGLAVPKVYA WEGNAVLXEL IDAKELYRVR VENPDEVLDX DATA SEQUENCE ILEEVAKFYH RGIVHGDLSQ YNVLVSEEGI WIIDFPQSVE VGEEGWREIL DATA SEQUENCE ERDVRNIITY FSRTYRTEKD INSAIDRILQ E 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.549 175.510 0.065 0.000 1.280 2 N CA 0.000 53.108 53.050 0.097 0.000 0.885 2 N CB 0.000 38.557 38.487 0.117 0.000 1.341 3 I N 0.096 120.698 120.570 0.054 0.000 2.361 3 I HA -0.093 4.079 4.170 0.003 0.000 0.251 3 I C 1.930 178.058 176.117 0.019 0.000 1.133 3 I CA 1.856 63.129 61.300 -0.045 0.000 1.413 3 I CB -0.213 37.616 38.000 -0.285 0.000 1.073 3 I HN 0.794 nan 8.210 nan 0.000 0.424 4 A N 0.345 123.186 122.820 0.035 0.000 2.015 4 A HA -0.132 4.190 4.320 0.003 0.000 0.219 4 A C 2.251 179.893 177.584 0.096 0.000 1.163 4 A CA 1.751 53.818 52.037 0.051 0.000 0.646 4 A CB -0.917 18.097 19.000 0.022 0.000 0.806 4 A HN 0.552 nan 8.150 nan 0.000 0.448 5 E N -0.560 119.686 120.200 0.077 0.000 2.122 5 E HA 0.083 4.435 4.350 0.003 0.000 0.190 5 E C 1.895 178.535 176.600 0.068 0.000 0.977 5 E CA 1.108 57.550 56.400 0.070 0.000 0.820 5 E CB -0.733 28.997 29.700 0.050 0.000 0.770 5 E HN 0.425 nan 8.360 nan 0.000 0.462 6 L N -0.365 120.889 121.223 0.052 0.000 2.046 6 L HA -0.060 4.281 4.340 0.003 0.000 0.208 6 L C 2.430 179.326 176.870 0.044 0.000 1.077 6 L CA 2.192 57.037 54.840 0.009 0.000 0.747 6 L CB -0.919 41.130 42.059 -0.017 0.000 0.896 6 L HN 0.558 nan 8.230 nan 0.000 0.432 7 Y N -0.200 120.110 120.300 0.017 0.000 2.207 7 Y HA -0.175 4.376 4.550 0.003 0.000 0.287 7 Y C 2.245 178.209 175.900 0.106 0.000 1.156 7 Y CA 1.799 59.968 58.100 0.116 0.000 1.182 7 Y CB -0.399 38.137 38.460 0.127 0.000 0.979 7 Y HN 0.244 nan 8.280 nan 0.000 0.521 8 G N 0.168 109.129 108.800 0.267 0.000 2.484 8 G HA2 -0.099 3.863 3.960 0.003 0.000 0.218 8 G HA3 -0.099 3.863 3.960 0.003 0.000 0.218 8 G C 0.795 175.743 174.900 0.080 0.000 1.130 8 G CA 0.072 45.284 45.100 0.187 0.000 0.784 8 G HN 0.243 nan 8.290 nan 0.000 0.543 12 K N -0.596 119.795 120.400 -0.014 0.000 2.097 12 K HA -0.072 4.250 4.320 0.003 0.000 0.206 12 K C 2.237 178.910 176.600 0.120 0.000 1.049 12 K CA 2.139 58.493 56.287 0.113 0.000 0.933 12 K CB -0.605 31.919 32.500 0.040 0.000 0.717 12 K HN 0.631 nan 8.250 nan 0.000 0.442 13 H N 0.186 119.277 119.070 0.035 0.000 2.387 13 H HA 0.089 4.646 4.556 0.003 0.000 0.299 13 H C 2.418 177.742 175.328 -0.008 0.000 1.090 13 H CA 1.530 57.590 56.048 0.020 0.000 1.332 13 H CB -0.584 29.177 29.762 -0.001 0.000 1.386 13 H HN 0.186 nan 8.280 nan 0.000 0.516 14 S N -0.115 115.597 115.700 0.020 0.000 2.356 14 S HA -0.160 4.311 4.470 0.003 0.000 0.223 14 S C 2.018 176.562 174.600 -0.093 0.000 1.032 14 S CA 1.037 59.166 58.200 -0.118 0.000 1.005 14 S CB -0.379 62.634 63.200 -0.313 0.000 0.867 14 S HN 0.532 nan 8.310 nan 0.000 0.449 15 W N 1.654 122.965 121.300 0.018 0.000 2.358 15 W HA -0.050 4.612 4.660 0.003 0.000 0.303 15 W C 2.631 179.161 176.519 0.018 0.000 1.208 15 W CA 0.404 57.728 57.345 -0.036 0.000 1.274 15 W CB -0.190 29.150 29.460 -0.201 0.000 1.138 15 W HN 0.178 nan 8.180 nan 0.000 0.515 16 R N -0.455 120.201 120.500 0.260 0.000 2.092 16 R HA -0.096 4.246 4.340 0.003 0.000 0.231 16 R C 1.220 177.608 176.300 0.147 0.000 1.119 16 R CA 0.472 56.694 56.100 0.203 0.000 0.970 16 R CB -0.566 29.847 30.300 0.189 0.000 0.864 16 R HN 0.031 nan 8.270 nan 0.000 0.440 20 A N 1.191 123.950 122.820 -0.101 0.000 1.969 20 A HA 0.017 4.338 4.320 0.003 0.000 0.218 20 A C 2.197 179.640 177.584 -0.235 0.000 1.169 20 A CA 1.020 52.872 52.037 -0.309 0.000 0.635 20 A CB -0.615 18.321 19.000 -0.107 0.000 0.810 20 A HN 0.259 nan 8.150 nan 0.000 0.445 21 I N -1.981 118.466 120.570 -0.206 0.000 2.142 21 I HA -0.228 3.944 4.170 0.003 0.000 0.240 21 I C 2.329 178.385 176.117 -0.102 0.000 1.078 21 I CA 1.675 62.812 61.300 -0.270 0.000 1.343 21 I CB -0.447 37.177 38.000 -0.627 0.000 1.046 21 I HN 0.414 nan 8.210 nan 0.000 0.405 22 F N 2.180 122.053 119.950 -0.129 0.000 2.120 22 F HA -0.254 4.275 4.527 0.003 0.000 0.300 22 F C 2.355 178.245 175.800 0.150 0.000 1.095 22 F CA 1.723 59.764 58.000 0.068 0.000 1.249 22 F CB -0.156 38.776 39.000 -0.113 0.000 0.995 22 F HN -0.115 nan 8.300 nan 0.000 0.480 23 K N -0.053 120.457 120.400 0.183 0.000 2.504 23 K HA -0.021 4.300 4.320 0.003 0.000 0.195 23 K C 0.700 177.387 176.600 0.144 0.000 1.036 23 K CA 0.560 56.946 56.287 0.166 0.000 0.984 23 K CB -0.349 32.182 32.500 0.052 0.000 0.788 23 K HN 0.412 nan 8.250 nan 0.000 0.488 24 N N 0.319 119.064 118.700 0.074 0.000 2.171 24 N HA 0.119 4.861 4.740 0.003 0.000 0.212 24 N C 1.391 176.973 175.510 0.120 0.000 1.184 24 N CA -0.002 53.130 53.050 0.137 0.000 0.888 24 N CB 0.622 39.171 38.487 0.103 0.000 1.038 24 N HN 0.077 nan 8.380 nan 0.000 0.517 25 L N -0.398 120.800 121.223 -0.042 0.000 2.191 25 L HA -0.066 4.276 4.340 0.003 0.000 0.212 25 L C 1.881 178.536 176.870 -0.358 0.000 1.103 25 L CA 1.033 55.689 54.840 -0.307 0.000 0.769 25 L CB -0.197 41.444 42.059 -0.696 0.000 0.908 25 L HN 0.346 nan 8.230 nan 0.000 0.438 26 W N 0.651 121.931 121.300 -0.033 0.000 2.699 26 W HA -0.106 4.556 4.660 0.003 0.000 0.249 26 W C 1.264 177.778 176.519 -0.009 0.000 1.280 26 W CA 1.001 58.339 57.345 -0.012 0.000 1.345 26 W CB -0.082 29.361 29.460 -0.027 0.000 1.128 26 W HN 0.469 nan 8.180 nan 0.000 0.642 27 D N -3.179 117.272 120.400 0.085 0.000 2.539 27 D HA 0.015 4.657 4.640 0.003 0.000 0.232 27 D C -0.503 175.556 176.300 -0.401 0.000 1.256 27 D CA -0.035 53.895 54.000 -0.117 0.000 0.810 27 D CB -0.440 40.270 40.800 -0.150 0.000 1.090 27 D HN -0.044 nan 8.370 nan 0.000 0.519 28 Y N 0.442 120.745 120.300 0.005 0.000 2.571 28 Y HA 0.260 4.812 4.550 0.003 0.000 0.341 28 Y C 1.164 176.969 175.900 -0.158 0.000 1.076 28 Y CA -0.994 57.100 58.100 -0.009 0.000 1.029 28 Y CB 2.219 40.695 38.460 0.027 0.000 1.308 28 Y HN -0.294 nan 8.280 nan 0.000 0.461 29 E N 1.166 121.337 120.200 -0.049 0.000 2.014 29 E HA -0.072 4.280 4.350 0.003 0.000 0.190 29 E C -0.588 175.775 176.600 -0.396 0.000 0.980 29 E CA 0.827 57.015 56.400 -0.353 0.000 0.807 29 E CB 0.039 29.475 29.700 -0.441 0.000 0.770 29 E HN 0.626 nan 8.360 nan 0.000 0.451 30 Y N 1.237 121.542 120.300 0.008 0.000 2.556 30 Y HA 0.183 4.734 4.550 0.003 0.000 0.352 30 Y C -0.456 175.458 175.900 0.023 0.000 1.006 30 Y CA -0.709 57.375 58.100 -0.026 0.000 1.277 30 Y CB 1.035 39.415 38.460 -0.134 0.000 1.136 30 Y HN -0.149 nan 8.280 nan 0.000 0.523 31 V N 7.041 126.931 119.914 -0.040 0.000 2.485 31 V HA 0.033 4.155 4.120 0.003 0.000 0.287 31 V C -1.962 174.048 176.094 -0.140 0.000 1.022 31 V CA -1.840 60.337 62.300 -0.205 0.000 1.067 31 V CB 0.053 31.768 31.823 -0.179 0.000 0.967 31 V HN 0.550 nan 8.190 nan 0.000 0.479 32 P HA -0.040 nan 4.420 nan 0.000 0.264 32 P C 0.751 178.007 177.300 -0.072 0.000 1.183 32 P CA -0.082 62.968 63.100 -0.084 0.000 0.763 32 P CB 0.530 32.054 31.700 -0.293 0.000 0.807 33 L N 4.238 125.456 121.223 -0.008 0.000 2.081 33 L HA -0.275 4.067 4.340 0.003 0.000 0.212 33 L C 1.942 178.793 176.870 -0.032 0.000 1.080 33 L CA 2.117 56.942 54.840 -0.025 0.000 0.754 33 L CB -1.025 41.027 42.059 -0.011 0.000 0.893 33 L HN 0.311 nan 8.230 nan 0.000 0.433 34 Q N -1.172 118.607 119.800 -0.034 0.000 2.167 34 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 34 Q C 2.037 178.024 176.000 -0.022 0.000 0.970 34 Q CA 1.617 57.404 55.803 -0.027 0.000 0.855 34 Q CB -0.342 28.379 28.738 -0.028 0.000 0.911 34 Q HN 0.447 nan 8.270 nan 0.000 0.438 35 L N -0.287 120.909 121.223 -0.045 0.000 2.162 35 L HA 0.039 4.381 4.340 0.003 0.000 0.205 35 L C 1.706 178.584 176.870 0.014 0.000 1.086 35 L CA 1.198 56.030 54.840 -0.013 0.000 0.778 35 L CB -0.235 41.790 42.059 -0.057 0.000 0.928 35 L HN 0.231 nan 8.230 nan 0.000 0.446 36 I N -1.463 119.088 120.570 -0.031 0.000 2.127 36 I HA -0.357 3.814 4.170 0.003 0.000 0.241 36 I C 2.662 178.792 176.117 0.022 0.000 1.075 36 I CA 1.663 62.949 61.300 -0.024 0.000 1.334 36 I CB -0.520 37.443 38.000 -0.062 0.000 1.040 36 I HN 0.283 nan 8.210 nan 0.000 0.405 37 S N 0.453 116.156 115.700 0.005 0.000 2.359 37 S HA -0.221 4.250 4.470 0.003 0.000 0.224 37 S C 2.298 176.916 174.600 0.030 0.000 1.035 37 S CA 2.133 60.338 58.200 0.009 0.000 1.018 37 S CB -0.397 62.799 63.200 -0.007 0.000 0.876 37 S HN 0.622 nan 8.310 nan 0.000 0.448 38 S N 0.456 116.179 115.700 0.038 0.000 2.368 38 S HA -0.184 4.288 4.470 0.003 0.000 0.224 38 S C 2.044 176.686 174.600 0.070 0.000 1.029 38 S CA 1.323 59.547 58.200 0.041 0.000 0.988 38 S CB -1.120 62.101 63.200 0.035 0.000 0.838 38 S HN 0.759 nan 8.310 nan 0.000 0.462 39 H N 1.960 121.038 119.070 0.014 0.000 2.357 39 H HA 0.143 4.701 4.556 0.003 0.000 0.301 39 H C 2.225 177.572 175.328 0.031 0.000 1.082 39 H CA 1.723 57.789 56.048 0.031 0.000 1.342 39 H CB -0.606 29.182 29.762 0.043 0.000 1.389 39 H HN 0.555 nan 8.280 nan 0.000 0.511 40 A N 0.747 123.692 122.820 0.209 0.000 2.167 40 A HA -0.018 4.304 4.320 0.003 0.000 0.214 40 A C 0.944 178.567 177.584 0.065 0.000 1.151 40 A CA 0.607 52.735 52.037 0.152 0.000 0.735 40 A CB -0.262 18.798 19.000 0.099 0.000 0.802 40 A HN 0.575 nan 8.150 nan 0.000 0.467 41 R N -1.615 118.905 120.500 0.034 0.000 3.264 41 R HA -0.153 4.189 4.340 0.003 0.000 0.251 41 R C -0.988 175.302 176.300 -0.017 0.000 0.971 41 R CA 1.122 57.224 56.100 0.004 0.000 0.658 41 R CB -2.438 27.861 30.300 -0.001 0.000 1.095 41 R HN 0.542 nan 8.270 nan 0.000 0.443 42 I N -0.503 120.052 120.570 -0.024 0.000 2.582 42 I HA 0.378 4.549 4.170 0.003 0.000 0.292 42 I C 1.248 177.336 176.117 -0.049 0.000 1.066 42 I CA -1.003 60.258 61.300 -0.066 0.000 1.053 42 I CB 2.093 40.041 38.000 -0.086 0.000 1.241 42 I HN 0.265 nan 8.210 nan 0.000 0.421 43 G N 3.199 111.964 108.800 -0.058 0.000 2.474 43 G HA2 0.003 3.964 3.960 0.003 0.000 0.233 43 G HA3 0.003 3.964 3.960 0.003 0.000 0.233 43 G C 0.558 175.435 174.900 -0.038 0.000 1.278 43 G CA -0.063 45.011 45.100 -0.042 0.000 0.861 43 G HN 0.855 nan 8.290 nan 0.000 0.567 44 E N -0.111 120.073 120.200 -0.027 0.000 2.058 44 E HA -0.189 4.163 4.350 0.003 0.000 0.194 44 E C 2.164 178.748 176.600 -0.026 0.000 0.997 44 E CA 1.463 57.849 56.400 -0.024 0.000 0.801 44 E CB 0.053 29.742 29.700 -0.018 0.000 0.746 44 E HN 0.791 nan 8.360 nan 0.000 0.450 45 E N 0.842 121.026 120.200 -0.027 0.000 2.107 45 E HA -0.227 4.125 4.350 0.003 0.000 0.191 45 E C 2.016 178.597 176.600 -0.032 0.000 0.982 45 E CA 1.009 57.393 56.400 -0.026 0.000 0.809 45 E CB 0.054 29.740 29.700 -0.024 0.000 0.756 45 E HN 0.008 nan 8.360 nan 0.000 0.459 46 K N 0.127 120.503 120.400 -0.041 0.000 2.148 46 K HA -0.056 4.265 4.320 0.003 0.000 0.204 46 K C 1.971 178.544 176.600 -0.046 0.000 1.050 46 K CA 1.007 57.264 56.287 -0.050 0.000 0.942 46 K CB -0.103 32.352 32.500 -0.075 0.000 0.724 46 K HN 0.136 nan 8.250 nan 0.000 0.446 47 A N 1.566 124.360 122.820 -0.043 0.000 1.873 47 A HA -0.181 4.141 4.320 0.003 0.000 0.215 47 A C 2.143 179.711 177.584 -0.026 0.000 1.186 47 A CA 1.570 53.587 52.037 -0.034 0.000 0.616 47 A CB -0.617 18.365 19.000 -0.031 0.000 0.823 47 A HN 0.409 nan 8.150 nan 0.000 0.442 48 R N -0.223 120.262 120.500 -0.025 0.000 2.091 48 R HA -0.186 4.155 4.340 0.003 0.000 0.238 48 R C 1.690 177.982 176.300 -0.013 0.000 1.136 48 R CA 1.916 58.003 56.100 -0.021 0.000 0.959 48 R CB -0.371 29.917 30.300 -0.021 0.000 0.856 48 R HN 0.511 nan 8.270 nan 0.000 0.437 49 N N 0.723 119.414 118.700 -0.014 0.000 2.142 49 N HA -0.132 4.610 4.740 0.003 0.000 0.186 49 N C 1.891 177.413 175.510 0.019 0.000 1.023 49 N CA 1.460 54.506 53.050 -0.007 0.000 0.852 49 N CB -0.216 38.256 38.487 -0.025 0.000 0.998 49 N HN 0.309 nan 8.380 nan 0.000 0.424 50 I N 0.901 121.480 120.570 0.015 0.000 2.179 50 I HA -0.240 3.932 4.170 0.003 0.000 0.242 50 I C 2.027 178.179 176.117 0.058 0.000 1.088 50 I CA 0.831 62.161 61.300 0.050 0.000 1.357 50 I CB -0.277 37.739 38.000 0.028 0.000 1.051 50 I HN 0.034 nan 8.210 nan 0.000 0.409 51 L N 0.485 121.714 121.223 0.011 0.000 2.042 51 L HA -0.244 4.098 4.340 0.003 0.000 0.210 51 L C 2.552 179.424 176.870 0.003 0.000 1.076 51 L CA 1.627 56.459 54.840 -0.013 0.000 0.749 51 L CB -0.600 41.437 42.059 -0.037 0.000 0.893 51 L HN 0.161 nan 8.230 nan 0.000 0.432 52 K N -1.185 119.230 120.400 0.024 0.000 2.097 52 K HA -0.230 4.091 4.320 0.003 0.000 0.206 52 K C 2.150 178.797 176.600 0.080 0.000 1.049 52 K CA 1.524 57.830 56.287 0.031 0.000 0.933 52 K CB -0.314 32.205 32.500 0.031 0.000 0.717 52 K HN 0.184 nan 8.250 nan 0.000 0.442 53 Y N 1.787 122.059 120.300 -0.046 0.000 2.200 53 Y HA -0.106 4.446 4.550 0.003 0.000 0.290 53 Y C 1.718 177.585 175.900 -0.056 0.000 1.137 53 Y CA 1.097 59.168 58.100 -0.048 0.000 1.163 53 Y CB -0.264 38.165 38.460 -0.051 0.000 0.988 53 Y HN -0.089 nan 8.280 nan 0.000 0.518 54 L N -1.015 120.157 121.223 -0.085 0.000 2.127 54 L HA -0.228 4.114 4.340 0.003 0.000 0.211 54 L C 2.739 179.512 176.870 -0.163 0.000 1.089 54 L CA 1.632 56.355 54.840 -0.194 0.000 0.757 54 L CB -0.875 41.118 42.059 -0.111 0.000 0.899 54 L HN 0.199 nan 8.230 nan 0.000 0.434 55 S N -0.312 115.329 115.700 -0.098 0.000 2.383 55 S HA -0.183 4.289 4.470 0.003 0.000 0.227 55 S C 1.593 176.139 174.600 -0.091 0.000 1.026 55 S CA 1.419 59.573 58.200 -0.077 0.000 0.981 55 S CB -0.163 63.010 63.200 -0.044 0.000 0.818 55 S HN 0.410 nan 8.310 nan 0.000 0.472 56 D N 1.114 121.449 120.400 -0.107 0.000 2.178 56 D HA 0.015 4.657 4.640 0.003 0.000 0.202 56 D C 1.492 177.700 176.300 -0.153 0.000 0.974 56 D CA 0.774 54.718 54.000 -0.092 0.000 0.841 56 D CB -0.206 40.568 40.800 -0.044 0.000 0.953 56 D HN 0.405 nan 8.370 nan 0.000 0.478 57 L N 0.591 121.654 121.223 -0.267 0.000 2.612 57 L HA 0.144 4.486 4.340 0.003 0.000 0.230 57 L C 0.103 176.878 176.870 -0.158 0.000 1.140 57 L CA -0.032 54.654 54.840 -0.256 0.000 0.896 57 L CB -0.012 41.801 42.059 -0.409 0.000 1.065 57 L HN -0.059 nan 8.230 nan 0.000 0.447 58 R N -1.752 118.677 120.500 -0.118 0.000 3.651 58 R HA -0.151 4.190 4.340 0.003 0.000 0.292 58 R C 0.738 177.000 176.300 -0.063 0.000 1.161 58 R CA 0.549 56.604 56.100 -0.074 0.000 0.787 58 R CB -2.731 27.539 30.300 -0.051 0.000 1.249 58 R HN 0.224 nan 8.270 nan 0.000 0.476 59 V N -0.174 119.697 119.914 -0.073 0.000 2.825 59 V HA 0.025 4.146 4.120 0.003 0.000 0.246 59 V C 1.256 177.378 176.094 0.048 0.000 1.068 59 V CA 1.397 63.685 62.300 -0.020 0.000 1.088 59 V CB 0.781 32.569 31.823 -0.058 0.000 0.733 59 V HN 0.348 nan 8.190 nan 0.000 0.468 60 V N -1.721 118.180 119.914 -0.023 0.000 3.040 60 V HA 0.640 4.761 4.120 0.003 0.000 0.312 60 V C -0.951 175.120 176.094 -0.040 0.000 1.115 60 V CA -0.753 61.517 62.300 -0.050 0.000 0.998 60 V CB 2.063 33.815 31.823 -0.119 0.000 1.042 60 V HN 0.253 nan 8.190 nan 0.000 0.433 61 Q N 2.311 122.096 119.800 -0.025 0.000 2.333 61 Q HA 0.496 4.838 4.340 0.003 0.000 0.268 61 Q C -1.361 174.692 176.000 0.088 0.000 1.007 61 Q CA -0.627 55.193 55.803 0.029 0.000 0.810 61 Q CB 1.590 30.369 28.738 0.069 0.000 1.264 61 Q HN 0.904 nan 8.270 nan 0.000 0.452 62 N N 1.744 120.461 118.700 0.029 0.000 2.400 62 N HA 0.420 5.162 4.740 0.003 0.000 0.288 62 N C -1.013 174.444 175.510 -0.088 0.000 1.024 62 N CA -0.345 52.701 53.050 -0.007 0.000 0.894 62 N CB 1.769 40.233 38.487 -0.039 0.000 1.173 62 N HN 0.283 nan 8.380 nan 0.000 0.487 63 R N 0.991 121.367 120.500 -0.207 0.000 2.854 63 R HA 0.452 4.793 4.340 0.003 0.000 0.271 63 R C 0.061 176.157 176.300 -0.341 0.000 0.994 63 R CA -0.548 55.323 56.100 -0.382 0.000 0.945 63 R CB 1.543 31.345 30.300 -0.830 0.000 1.194 63 R HN 0.697 nan 8.270 nan 0.000 0.476 64 Q N -0.290 119.335 119.800 -0.291 0.000 2.028 64 Q HA 0.308 4.649 4.340 0.003 0.000 0.207 64 Q C 1.268 177.157 176.000 -0.185 0.000 0.776 64 Q CA -0.073 55.604 55.803 -0.209 0.000 1.015 64 Q CB 0.914 29.576 28.738 -0.127 0.000 1.215 64 Q HN 0.477 nan 8.270 nan 0.000 0.445 65 K N 0.581 120.840 120.400 -0.235 0.000 1.980 65 K HA -0.109 4.213 4.320 0.003 0.000 0.208 65 K C 0.531 177.066 176.600 -0.107 0.000 1.043 65 K CA 1.623 57.815 56.287 -0.158 0.000 0.938 65 K CB 0.305 32.706 32.500 -0.165 0.000 0.724 65 K HN 0.158 nan 8.250 nan 0.000 0.438 66 D N -1.020 119.303 120.400 -0.129 0.000 2.240 66 D HA 0.006 4.647 4.640 0.003 0.000 0.206 66 D C 0.025 176.409 176.300 0.139 0.000 0.963 66 D CA 0.773 54.789 54.000 0.027 0.000 0.863 66 D CB 0.413 41.284 40.800 0.118 0.000 0.973 66 D HN 0.256 nan 8.370 nan 0.000 0.501 67 Y N -1.850 118.413 120.300 -0.061 0.000 2.662 67 Y HA 0.364 4.916 4.550 0.003 0.000 0.334 67 Y C -1.080 174.774 175.900 -0.076 0.000 1.185 67 Y CA -1.244 56.823 58.100 -0.055 0.000 1.074 67 Y CB 0.543 38.981 38.460 -0.037 0.000 1.330 67 Y HN -0.385 nan 8.280 nan 0.000 0.458 68 E N 1.500 121.722 120.200 0.036 0.000 2.081 68 E HA 0.455 4.807 4.350 0.003 0.000 0.270 68 E C -0.267 176.334 176.600 0.002 0.000 1.180 68 E CA 0.162 56.538 56.400 -0.040 0.000 0.926 68 E CB 0.324 30.024 29.700 -0.001 0.000 1.035 68 E HN 0.855 nan 8.360 nan 0.000 0.418 69 G N 1.333 110.043 108.800 -0.149 0.000 2.642 69 G HA2 0.544 4.505 3.960 0.003 0.000 0.293 69 G HA3 0.544 4.505 3.960 0.003 0.000 0.293 69 G C -0.977 173.966 174.900 0.071 0.000 1.341 69 G CA -0.391 44.702 45.100 -0.011 0.000 0.916 69 G HN 0.311 nan 8.290 nan 0.000 0.474 70 S N -1.092 114.665 115.700 0.096 0.000 2.546 70 S HA 0.837 5.308 4.470 0.003 0.000 0.274 70 S C -0.600 173.899 174.600 -0.169 0.000 1.121 70 S CA -0.563 57.656 58.200 0.031 0.000 0.887 70 S CB 2.181 65.328 63.200 -0.090 0.000 1.094 70 S HN 0.822 nan 8.310 nan 0.000 0.474 71 T N 0.948 115.329 114.554 -0.289 0.000 2.841 71 T HA 0.699 5.050 4.350 0.003 0.000 0.296 71 T C -1.402 173.105 174.700 -0.321 0.000 1.166 71 T CA -0.584 61.243 62.100 -0.454 0.000 1.007 71 T CB 0.289 68.738 68.868 -0.698 0.000 1.253 71 T HN 0.276 nan 8.240 nan 0.000 0.511 72 F N 2.727 122.615 119.950 -0.104 0.000 2.471 72 F HA 0.322 4.850 4.527 0.003 0.000 0.353 72 F C 1.806 177.558 175.800 -0.079 0.000 1.113 72 F CA -0.247 57.730 58.000 -0.039 0.000 1.262 72 F CB 0.599 39.636 39.000 0.062 0.000 1.146 72 F HN 0.596 nan 8.300 nan 0.000 0.578 73 T N 0.126 114.739 114.554 0.098 0.000 2.726 73 T HA 0.058 4.409 4.350 0.003 0.000 0.294 73 T C 1.022 175.687 174.700 -0.058 0.000 1.013 73 T CA -0.399 61.653 62.100 -0.080 0.000 0.996 73 T CB 0.325 69.164 68.868 -0.047 0.000 1.016 73 T HN 0.498 nan 8.240 nan 0.000 0.529 74 F N 0.415 120.146 119.950 -0.365 0.000 2.126 74 F HA -0.013 4.515 4.527 0.003 0.000 0.299 74 F C 2.010 177.823 175.800 0.022 0.000 1.096 74 F CA 1.032 58.990 58.000 -0.069 0.000 1.255 74 F CB -0.661 38.315 39.000 -0.041 0.000 0.997 74 F HN 0.548 nan 8.300 nan 0.000 0.479 75 I N 0.113 120.523 120.570 -0.268 0.000 2.226 75 I HA -0.220 3.951 4.170 0.003 0.000 0.245 75 I C 2.744 178.683 176.117 -0.297 0.000 1.100 75 I CA 1.470 62.548 61.300 -0.370 0.000 1.374 75 I CB -1.185 36.731 38.000 -0.139 0.000 1.057 75 I HN 0.311 nan 8.210 nan 0.000 0.413 76 G N 0.775 109.511 108.800 -0.107 0.000 2.421 76 G HA2 -0.267 3.695 3.960 0.003 0.000 0.216 76 G HA3 -0.267 3.695 3.960 0.003 0.000 0.216 76 G C 1.626 176.449 174.900 -0.128 0.000 1.171 76 G CA 0.729 45.852 45.100 0.038 0.000 0.775 76 G HN 0.297 nan 8.290 nan 0.000 0.543 77 L N 0.979 122.052 121.223 -0.250 0.000 2.093 77 L HA 0.074 4.415 4.340 0.003 0.000 0.208 77 L C 2.813 179.535 176.870 -0.247 0.000 1.085 77 L CA 2.221 56.751 54.840 -0.517 0.000 0.755 77 L CB -0.532 41.465 42.059 -0.102 0.000 0.904 77 L HN 0.149 nan 8.230 nan 0.000 0.435 78 S N -0.267 115.218 115.700 -0.359 0.000 2.356 78 S HA -0.176 4.295 4.470 0.003 0.000 0.223 78 S C 1.834 176.137 174.600 -0.496 0.000 1.032 78 S CA 1.645 59.470 58.200 -0.624 0.000 1.005 78 S CB -0.614 61.767 63.200 -1.365 0.000 0.867 78 S HN 0.498 nan 8.310 nan 0.000 0.449 79 L N 0.568 121.587 121.223 -0.340 0.000 2.083 79 L HA -0.093 4.248 4.340 0.003 0.000 0.209 79 L C 2.073 179.027 176.870 0.140 0.000 1.083 79 L CA 1.696 56.501 54.840 -0.060 0.000 0.752 79 L CB -0.656 41.415 42.059 0.020 0.000 0.899 79 L HN 0.378 nan 8.230 nan 0.000 0.433 80 Y N -0.622 119.662 120.300 -0.027 0.000 2.242 80 Y HA -0.185 4.367 4.550 0.003 0.000 0.291 80 Y C 2.540 178.359 175.900 -0.135 0.000 1.137 80 Y CA 1.752 59.836 58.100 -0.027 0.000 1.181 80 Y CB -0.368 37.959 38.460 -0.221 0.000 0.989 80 Y HN 0.227 nan 8.280 nan 0.000 0.527 81 S N 0.330 115.913 115.700 -0.195 0.000 2.383 81 S HA -0.153 4.319 4.470 0.003 0.000 0.227 81 S C 1.879 176.413 174.600 -0.111 0.000 1.026 81 S CA 1.245 59.337 58.200 -0.180 0.000 0.981 81 S CB -0.667 62.591 63.200 0.097 0.000 0.818 81 S HN 0.476 nan 8.310 nan 0.000 0.472 82 L N 1.957 123.212 121.223 0.055 0.000 2.046 82 L HA -0.130 4.212 4.340 0.003 0.000 0.208 82 L C 2.224 179.067 176.870 -0.045 0.000 1.077 82 L CA 1.922 56.812 54.840 0.083 0.000 0.747 82 L CB -0.841 41.322 42.059 0.173 0.000 0.896 82 L HN 0.366 nan 8.230 nan 0.000 0.432 83 H N 0.605 119.563 119.070 -0.186 0.000 2.289 83 H HA -0.195 4.363 4.556 0.003 0.000 0.296 83 H C 2.307 177.322 175.328 -0.523 0.000 1.091 83 H CA 2.404 58.164 56.048 -0.480 0.000 1.274 83 H CB 0.062 29.055 29.762 -1.282 0.000 1.364 83 H HN 0.374 nan 8.280 nan 0.000 0.490 84 R N -0.164 120.109 120.500 -0.379 0.000 2.096 84 R HA -0.090 4.252 4.340 0.003 0.000 0.235 84 R C 2.855 179.000 176.300 -0.258 0.000 1.127 84 R CA 1.202 57.087 56.100 -0.358 0.000 0.968 84 R CB -0.188 29.805 30.300 -0.511 0.000 0.861 84 R HN 0.307 nan 8.270 nan 0.000 0.440 85 L N 0.090 121.178 121.223 -0.224 0.000 2.093 85 L HA -0.136 4.206 4.340 0.003 0.000 0.208 85 L C 2.295 179.072 176.870 -0.155 0.000 1.085 85 L CA 0.828 55.573 54.840 -0.158 0.000 0.755 85 L CB -0.239 41.752 42.059 -0.113 0.000 0.904 85 L HN 0.012 nan 8.230 nan 0.000 0.435 86 V N -0.758 119.031 119.914 -0.208 0.000 2.453 86 V HA -0.142 3.980 4.120 0.003 0.000 0.247 86 V C 2.564 178.528 176.094 -0.216 0.000 1.048 86 V CA 1.270 63.433 62.300 -0.227 0.000 1.049 86 V CB -0.512 31.126 31.823 -0.308 0.000 0.672 86 V HN 0.366 nan 8.190 nan 0.000 0.457 87 R N 0.703 121.056 120.500 -0.245 0.000 2.153 87 R HA -0.008 4.333 4.340 0.003 0.000 0.218 87 R C 2.414 178.640 176.300 -0.123 0.000 1.072 87 R CA 1.342 57.334 56.100 -0.180 0.000 0.990 87 R CB -0.632 29.583 30.300 -0.142 0.000 0.889 87 R HN 0.688 nan 8.270 nan 0.000 0.452 88 S N -0.865 114.762 115.700 -0.123 0.000 2.607 88 S HA 0.049 4.521 4.470 0.003 0.000 0.224 88 S C 1.348 175.907 174.600 -0.067 0.000 0.969 88 S CA 0.639 58.787 58.200 -0.087 0.000 0.927 88 S CB 0.123 63.269 63.200 -0.090 0.000 0.772 88 S HN 0.440 nan 8.310 nan 0.000 0.533 89 G N 1.704 110.453 108.800 -0.084 0.000 2.155 89 G HA2 -0.281 3.681 3.960 0.003 0.000 0.257 89 G HA3 -0.281 3.681 3.960 0.003 0.000 0.257 89 G C 0.862 175.723 174.900 -0.065 0.000 0.983 89 G CA 0.580 45.631 45.100 -0.080 0.000 0.676 89 G HN 0.523 nan 8.290 nan 0.000 0.528 90 K N -0.826 119.560 120.400 -0.022 0.000 2.314 90 K HA 0.294 4.616 4.320 0.003 0.000 0.198 90 K C 0.817 177.445 176.600 0.047 0.000 1.045 90 K CA 0.758 57.093 56.287 0.081 0.000 0.988 90 K CB 0.763 33.344 32.500 0.135 0.000 0.783 90 K HN 0.378 nan 8.250 nan 0.000 0.484 91 V N 1.740 121.634 119.914 -0.033 0.000 2.735 91 V HA 0.124 4.246 4.120 0.003 0.000 0.310 91 V C 0.175 176.214 176.094 -0.093 0.000 1.061 91 V CA -0.580 61.686 62.300 -0.057 0.000 0.913 91 V CB 2.331 34.114 31.823 -0.066 0.000 1.005 91 V HN 0.026 nan 8.190 nan 0.000 0.428 92 D N 2.181 122.538 120.400 -0.071 0.000 2.490 92 D HA 0.342 4.983 4.640 0.003 0.000 0.244 92 D C 0.469 176.714 176.300 -0.091 0.000 0.979 92 D CA 1.007 54.968 54.000 -0.066 0.000 0.924 92 D CB 1.197 41.999 40.800 0.003 0.000 1.075 92 D HN 0.640 nan 8.370 nan 0.000 0.488 93 A N 0.717 123.507 122.820 -0.051 0.000 2.459 93 A HA 0.528 4.849 4.320 0.003 0.000 0.296 93 A C -0.919 176.642 177.584 -0.039 0.000 1.039 93 A CA -0.576 51.421 52.037 -0.068 0.000 0.698 93 A CB 1.478 20.474 19.000 -0.006 0.000 1.261 93 A HN 0.109 nan 8.150 nan 0.000 0.405 94 I N 2.154 122.672 120.570 -0.087 0.000 2.662 94 I HA 0.614 4.786 4.170 0.003 0.000 0.291 94 I C 0.885 177.037 176.117 0.059 0.000 1.046 94 I CA 0.619 61.908 61.300 -0.019 0.000 1.361 94 I CB 1.356 39.303 38.000 -0.088 0.000 1.429 94 I HN 0.730 nan 8.210 nan 0.000 0.558 95 G N 5.240 114.131 108.800 0.151 0.000 3.135 95 G HA2 0.415 4.377 3.960 0.003 0.000 0.159 95 G HA3 0.415 4.377 3.960 0.003 0.000 0.159 95 G C -0.947 174.126 174.900 0.288 0.000 1.244 95 G CA -0.716 44.489 45.100 0.175 0.000 0.965 95 G HN 0.546 nan 8.290 nan 0.000 0.599 96 K N -0.475 120.056 120.400 0.220 0.000 2.098 96 K HA 0.414 4.736 4.320 0.003 0.000 0.257 96 K C -0.153 176.510 176.600 0.104 0.000 0.999 96 K CA -0.544 55.850 56.287 0.179 0.000 0.924 96 K CB 1.805 34.354 32.500 0.082 0.000 1.028 96 K HN 0.254 nan 8.250 nan 0.000 0.466 100 E N -0.825 119.345 120.200 -0.049 0.000 2.311 100 E HA 0.613 4.964 4.350 0.003 0.000 0.281 100 E C 0.104 176.683 176.600 -0.035 0.000 0.905 100 E CA -0.219 56.170 56.400 -0.018 0.000 0.778 100 E CB 1.619 31.325 29.700 0.010 0.000 1.240 100 E HN 0.982 nan 8.360 nan 0.000 0.410 101 G N 1.520 110.292 108.800 -0.047 0.000 3.253 101 G HA2 0.440 4.401 3.960 0.003 0.000 0.175 101 G HA3 0.440 4.401 3.960 0.003 0.000 0.175 101 G C 0.637 175.487 174.900 -0.084 0.000 1.098 101 G CA 0.338 45.397 45.100 -0.068 0.000 0.790 101 G HN 0.500 nan 8.290 nan 0.000 0.648 102 K N -0.219 120.131 120.400 -0.084 0.000 2.147 102 K HA 0.029 4.351 4.320 0.003 0.000 0.205 102 K C 1.854 178.406 176.600 -0.080 0.000 1.049 102 K CA 2.333 58.573 56.287 -0.078 0.000 0.936 102 K CB -0.525 31.936 32.500 -0.065 0.000 0.722 102 K HN 0.471 nan 8.250 nan 0.000 0.446 103 E N -0.541 119.617 120.200 -0.070 0.000 2.413 103 E HA 0.104 4.455 4.350 0.003 0.000 0.203 103 E C 0.364 176.932 176.600 -0.054 0.000 0.957 103 E CA 0.823 57.198 56.400 -0.041 0.000 0.950 103 E CB 0.770 30.463 29.700 -0.011 0.000 0.957 103 E HN 0.555 nan 8.360 nan 0.000 0.497 104 S N -0.394 115.266 115.700 -0.068 0.000 2.567 104 S HA 0.711 5.183 4.470 0.003 0.000 0.270 104 S C -1.446 173.212 174.600 0.097 0.000 1.152 104 S CA -0.575 57.624 58.200 -0.002 0.000 0.835 104 S CB 1.813 64.939 63.200 -0.123 0.000 1.115 104 S HN 0.139 nan 8.310 nan 0.000 0.459 105 A N 1.463 124.497 122.820 0.357 0.000 2.331 105 A HA 0.795 5.117 4.320 0.003 0.000 0.320 105 A C -0.835 176.976 177.584 0.378 0.000 1.138 105 A CA -0.780 51.488 52.037 0.385 0.000 0.790 105 A CB 1.331 20.747 19.000 0.693 0.000 1.206 105 A HN 1.226 nan 8.150 nan 0.000 0.470 106 V N 3.033 123.027 119.914 0.133 0.000 2.357 106 V HA 0.472 4.593 4.120 0.003 0.000 0.284 106 V C -0.912 175.189 176.094 0.011 0.000 1.018 106 V CA -0.120 62.237 62.300 0.096 0.000 0.841 106 V CB 0.568 32.404 31.823 0.021 0.000 0.991 106 V HN 0.749 nan 8.190 nan 0.000 0.437 107 F N 2.658 122.656 119.950 0.080 0.000 2.508 107 F HA 0.479 5.007 4.527 0.003 0.000 0.325 107 F C 0.934 176.767 175.800 0.054 0.000 1.090 107 F CA -0.749 57.312 58.000 0.101 0.000 0.945 107 F CB 1.533 40.644 39.000 0.184 0.000 1.156 107 F HN 0.410 nan 8.300 nan 0.000 0.463 108 N N 1.721 120.557 118.700 0.227 0.000 2.479 108 N HA 0.328 5.070 4.740 0.003 0.000 0.257 108 N C -0.785 174.839 175.510 0.191 0.000 1.232 108 N CA 0.329 53.480 53.050 0.169 0.000 0.920 108 N CB 1.140 39.705 38.487 0.130 0.000 1.105 108 N HN 0.745 nan 8.380 nan 0.000 0.444 109 C N 0.112 119.501 119.300 0.148 0.000 3.312 109 C HA 0.536 4.997 4.460 0.003 0.000 0.332 109 C C -1.344 173.738 174.990 0.154 0.000 1.340 109 C CA -1.215 57.884 59.018 0.135 0.000 1.265 109 C CB 0.370 28.162 27.740 0.087 0.000 1.563 109 C HN 0.723 nan 8.230 nan 0.000 0.471 110 Y N 1.245 121.564 120.300 0.032 0.000 2.393 110 Y HA 0.703 5.255 4.550 0.003 0.000 0.341 110 Y C -0.004 175.903 175.900 0.012 0.000 0.988 110 Y CA 0.049 58.164 58.100 0.025 0.000 1.078 110 Y CB 1.908 40.373 38.460 0.008 0.000 1.203 110 Y HN 1.089 nan 8.280 nan 0.000 0.453 111 S N 4.221 119.491 115.700 -0.718 0.000 2.561 111 S HA 0.308 4.780 4.470 0.003 0.000 0.303 111 S C 0.396 174.499 174.600 -0.829 0.000 1.110 111 S CA -0.575 57.321 58.200 -0.507 0.000 1.034 111 S CB 1.050 64.118 63.200 -0.220 0.000 1.010 111 S HN 0.930 nan 8.310 nan 0.000 0.482 112 E N 3.142 123.103 120.200 -0.398 0.000 2.058 112 E HA -0.211 4.141 4.350 0.003 0.000 0.194 112 E C 1.632 178.038 176.600 -0.324 0.000 0.997 112 E CA 1.277 57.538 56.400 -0.231 0.000 0.801 112 E CB -0.017 29.626 29.700 -0.096 0.000 0.746 112 E HN 0.692 nan 8.360 nan 0.000 0.450 113 K N -0.090 120.036 120.400 -0.457 0.000 2.062 113 K HA -0.092 4.229 4.320 0.003 0.000 0.205 113 K C 1.281 177.426 176.600 -0.758 0.000 1.051 113 K CA 1.126 57.004 56.287 -0.681 0.000 0.941 113 K CB 0.102 32.007 32.500 -0.991 0.000 0.719 113 K HN 0.017 nan 8.250 nan 0.000 0.440 114 F N -0.100 119.593 119.950 -0.429 0.000 2.704 114 F HA 0.329 4.857 4.527 0.003 0.000 0.304 114 F C 1.301 176.862 175.800 -0.399 0.000 1.094 114 F CA 0.276 57.921 58.000 -0.592 0.000 1.275 114 F CB 0.604 39.012 39.000 -0.987 0.000 1.073 114 F HN 0.318 nan 8.300 nan 0.000 0.586 115 G N 0.845 109.467 108.800 -0.297 0.000 2.509 115 G HA2 -0.325 3.637 3.960 0.003 0.000 0.259 115 G HA3 -0.325 3.637 3.960 0.003 0.000 0.259 115 G C -0.332 174.416 174.900 -0.253 0.000 1.169 115 G CA -0.092 44.839 45.100 -0.282 0.000 0.953 115 G HN 0.310 nan 8.290 nan 0.000 0.563 116 E N -0.022 120.224 120.200 0.076 0.000 2.115 116 E HA 0.595 4.946 4.350 0.003 0.000 0.282 116 E C 0.079 176.755 176.600 0.127 0.000 0.987 116 E CA -0.368 56.137 56.400 0.175 0.000 0.797 116 E CB 0.466 30.337 29.700 0.285 0.000 1.086 116 E HN 0.753 nan 8.360 nan 0.000 0.397 117 C N 3.180 122.551 119.300 0.118 0.000 2.871 117 C HA 0.782 5.244 4.460 0.003 0.000 0.351 117 C C -0.428 174.618 174.990 0.093 0.000 1.338 117 C CA -0.762 58.332 59.018 0.127 0.000 1.686 117 C CB 1.324 29.144 27.740 0.134 0.000 2.135 117 C HN 0.711 nan 8.230 nan 0.000 0.476 118 V N 0.027 119.982 119.914 0.067 0.000 2.769 118 V HA 0.875 4.996 4.120 0.003 0.000 0.312 118 V C -0.849 175.254 176.094 0.015 0.000 1.061 118 V CA -0.460 61.871 62.300 0.052 0.000 0.931 118 V CB 1.579 33.425 31.823 0.038 0.000 1.010 118 V HN 0.734 nan 8.190 nan 0.000 0.433 119 V N 4.251 124.155 119.914 -0.017 0.000 2.409 119 V HA 0.597 4.719 4.120 0.003 0.000 0.291 119 V C -0.205 175.732 176.094 -0.262 0.000 1.020 119 V CA -0.567 61.620 62.300 -0.188 0.000 0.848 119 V CB 1.394 33.043 31.823 -0.290 0.000 0.990 119 V HN 1.162 nan 8.190 nan 0.000 0.430 120 K N 6.442 126.702 120.400 -0.233 0.000 2.293 120 K HA 0.479 4.800 4.320 0.003 0.000 0.267 120 K C -1.610 174.886 176.600 -0.172 0.000 1.010 120 K CA -0.511 55.682 56.287 -0.155 0.000 0.875 120 K CB 0.824 33.283 32.500 -0.068 0.000 1.106 120 K HN 0.555 nan 8.250 nan 0.000 0.450 121 F N 4.103 124.186 119.950 0.222 0.000 2.405 121 F HA 0.243 4.771 4.527 0.003 0.000 0.355 121 F C 0.728 176.752 175.800 0.374 0.000 1.121 121 F CA -0.480 57.713 58.000 0.321 0.000 1.112 121 F CB 0.763 39.939 39.000 0.293 0.000 1.126 121 F HN 0.405 nan 8.300 nan 0.000 0.481 122 H N 3.690 123.079 119.070 0.531 0.000 2.548 122 H HA 0.305 4.862 4.556 0.003 0.000 0.331 122 H C -0.064 175.514 175.328 0.416 0.000 1.093 122 H CA -0.434 55.839 56.048 0.374 0.000 1.367 122 H CB 1.443 31.338 29.762 0.222 0.000 1.455 122 H HN 0.552 nan 8.280 nan 0.000 0.519 123 K N 0.982 121.523 120.400 0.236 0.000 2.419 123 K HA 0.320 4.642 4.320 0.003 0.000 0.246 123 K C 0.316 176.946 176.600 0.050 0.000 1.037 123 K CA -0.634 55.720 56.287 0.112 0.000 0.982 123 K CB 1.089 33.502 32.500 -0.144 0.000 1.283 123 K HN 0.502 nan 8.250 nan 0.000 0.500 132 V N 1.965 121.879 119.914 -0.000 0.000 2.407 132 V HA 0.418 4.539 4.120 0.003 0.000 0.291 132 V C 0.260 176.358 176.094 0.007 0.000 1.018 132 V CA -0.907 61.396 62.300 0.004 0.000 0.842 132 V CB 1.308 33.132 31.823 0.003 0.000 0.996 132 V HN 0.600 nan 8.190 nan 0.000 0.426 133 K N 3.868 124.274 120.400 0.009 0.000 2.316 133 K HA 0.536 4.858 4.320 0.003 0.000 0.289 133 K C 0.034 176.642 176.600 0.014 0.000 1.070 133 K CA -0.270 56.024 56.287 0.012 0.000 0.928 133 K CB 0.218 32.725 32.500 0.012 0.000 1.039 133 K HN 0.855 nan 8.250 nan 0.000 0.480 143 F N 0.728 120.683 119.950 0.008 0.000 2.065 143 F HA -0.244 4.284 4.527 0.003 0.000 0.298 143 F C 1.838 177.667 175.800 0.048 0.000 1.112 143 F CA 2.370 60.395 58.000 0.043 0.000 1.212 143 F CB -0.024 39.004 39.000 0.046 0.000 0.975 143 F HN 0.217 nan 8.300 nan 0.000 0.476 144 S N 0.329 115.998 115.700 -0.053 0.000 2.355 144 S HA -0.160 4.311 4.470 0.003 0.000 0.222 144 S C 2.229 176.691 174.600 -0.230 0.000 1.031 144 S CA 1.533 59.662 58.200 -0.119 0.000 0.993 144 S CB -0.794 62.483 63.200 0.128 0.000 0.859 144 S HN 0.458 nan 8.310 nan 0.000 0.453 145 V N 0.655 120.416 119.914 -0.255 0.000 2.515 145 V HA -0.037 4.085 4.120 0.003 0.000 0.250 145 V C 1.943 177.978 176.094 -0.098 0.000 1.058 145 V CA 1.373 63.501 62.300 -0.287 0.000 1.064 145 V CB -1.090 30.530 31.823 -0.338 0.000 0.675 145 V HN 0.374 nan 8.190 nan 0.000 0.461 146 L N 0.601 121.762 121.223 -0.105 0.000 2.109 146 L HA 0.071 4.413 4.340 0.003 0.000 0.207 146 L C 2.963 179.775 176.870 -0.096 0.000 1.086 146 L CA 1.357 56.154 54.840 -0.073 0.000 0.760 146 L CB -0.768 41.257 42.059 -0.057 0.000 0.910 146 L HN 0.391 nan 8.230 nan 0.000 0.437 147 A N 0.315 123.008 122.820 -0.211 0.000 1.930 147 A HA -0.112 4.209 4.320 0.003 0.000 0.217 147 A C 2.183 179.792 177.584 0.041 0.000 1.175 147 A CA 1.238 53.199 52.037 -0.126 0.000 0.627 147 A CB -0.531 18.288 19.000 -0.302 0.000 0.815 147 A HN 0.341 nan 8.150 nan 0.000 0.443 148 I N -1.183 119.437 120.570 0.083 0.000 2.315 148 I HA -0.185 3.986 4.170 0.003 0.000 0.248 148 I C 2.646 178.894 176.117 0.219 0.000 1.117 148 I CA 1.322 62.787 61.300 0.274 0.000 1.404 148 I CB -0.257 37.964 38.000 0.368 0.000 1.071 148 I HN 0.317 nan 8.210 nan 0.000 0.419 149 R N 0.724 121.295 120.500 0.118 0.000 2.075 149 R HA -0.133 4.209 4.340 0.003 0.000 0.232 149 R C 2.473 178.727 176.300 -0.077 0.000 1.126 149 R CA 1.710 57.831 56.100 0.035 0.000 0.963 149 R CB -0.050 30.280 30.300 0.050 0.000 0.858 149 R HN 0.218 nan 8.270 nan 0.000 0.435 150 S N 0.691 116.345 115.700 -0.077 0.000 2.353 150 S HA -0.215 4.257 4.470 0.003 0.000 0.222 150 S C 2.039 176.404 174.600 -0.392 0.000 1.035 150 S CA 1.328 59.440 58.200 -0.147 0.000 1.025 150 S CB -0.429 62.752 63.200 -0.032 0.000 0.902 150 S HN 0.566 nan 8.310 nan 0.000 0.440 151 A N 2.047 124.551 122.820 -0.527 0.000 1.873 151 A HA -0.226 4.095 4.320 0.003 0.000 0.218 151 A C 2.149 179.432 177.584 -0.501 0.000 1.193 151 A CA 1.937 53.612 52.037 -0.603 0.000 0.629 151 A CB -0.697 18.323 19.000 0.033 0.000 0.826 151 A HN 0.427 nan 8.150 nan 0.000 0.447 152 R N -0.582 119.526 120.500 -0.653 0.000 2.075 152 R HA -0.181 4.160 4.340 0.003 0.000 0.232 152 R C 2.123 178.113 176.300 -0.517 0.000 1.126 152 R CA 1.790 57.205 56.100 -1.141 0.000 0.963 152 R CB -0.436 29.233 30.300 -1.051 0.000 0.858 152 R HN 0.609 nan 8.270 nan 0.000 0.435 153 N N 0.915 119.417 118.700 -0.330 0.000 2.120 153 N HA -0.228 4.513 4.740 0.003 0.000 0.188 153 N C 1.635 177.056 175.510 -0.150 0.000 1.024 153 N CA 1.904 54.836 53.050 -0.196 0.000 0.852 153 N CB -0.094 38.318 38.487 -0.126 0.000 1.003 153 N HN 0.356 nan 8.380 nan 0.000 0.424 154 E N -1.159 118.963 120.200 -0.129 0.000 2.077 154 E HA -0.217 4.135 4.350 0.003 0.000 0.193 154 E C 1.786 178.354 176.600 -0.054 0.000 0.989 154 E CA 1.023 57.411 56.400 -0.019 0.000 0.800 154 E CB -0.362 29.386 29.700 0.081 0.000 0.746 154 E HN 0.438 nan 8.360 nan 0.000 0.452 155 F N 1.361 121.173 119.950 -0.230 0.000 2.126 155 F HA -0.130 4.398 4.527 0.003 0.000 0.299 155 F C 2.208 177.872 175.800 -0.227 0.000 1.096 155 F CA 1.729 59.608 58.000 -0.201 0.000 1.255 155 F CB -0.090 38.777 39.000 -0.222 0.000 0.997 155 F HN -0.100 nan 8.300 nan 0.000 0.479 156 R N -0.074 120.259 120.500 -0.279 0.000 2.073 156 R HA -0.025 4.316 4.340 0.003 0.000 0.229 156 R C 2.509 178.581 176.300 -0.380 0.000 1.120 156 R CA 1.057 56.946 56.100 -0.351 0.000 0.967 156 R CB -0.788 29.385 30.300 -0.211 0.000 0.862 156 R HN 0.377 nan 8.270 nan 0.000 0.436 157 A N 1.296 123.914 122.820 -0.337 0.000 1.883 157 A HA -0.158 4.164 4.320 0.003 0.000 0.217 157 A C 2.153 179.358 177.584 -0.632 0.000 1.186 157 A CA 1.246 53.027 52.037 -0.427 0.000 0.624 157 A CB -0.617 18.170 19.000 -0.356 0.000 0.822 157 A HN 0.180 nan 8.150 nan 0.000 0.444 158 L N -0.855 119.987 121.223 -0.636 0.000 2.042 158 L HA -0.280 4.061 4.340 0.003 0.000 0.210 158 L C 2.948 179.506 176.870 -0.521 0.000 1.076 158 L CA 1.720 56.178 54.840 -0.637 0.000 0.749 158 L CB -0.627 41.160 42.059 -0.453 0.000 0.893 158 L HN 0.497 nan 8.230 nan 0.000 0.432 159 Q N 0.078 119.537 119.800 -0.568 0.000 2.061 159 Q HA -0.259 4.082 4.340 0.003 0.000 0.204 159 Q C 2.156 177.951 176.000 -0.341 0.000 0.984 159 Q CA 1.666 57.180 55.803 -0.481 0.000 0.846 159 Q CB -0.109 28.285 28.738 -0.573 0.000 0.902 159 Q HN 0.464 nan 8.270 nan 0.000 0.421 160 K N 0.252 120.447 120.400 -0.342 0.000 2.362 160 K HA -0.048 4.274 4.320 0.003 0.000 0.200 160 K C 1.527 177.983 176.600 -0.241 0.000 1.046 160 K CA 0.608 56.741 56.287 -0.258 0.000 0.952 160 K CB 0.147 32.500 32.500 -0.245 0.000 0.753 160 K HN 0.197 nan 8.250 nan 0.000 0.466 161 L N 0.951 121.979 121.223 -0.326 0.000 2.607 161 L HA 0.060 4.402 4.340 0.003 0.000 0.228 161 L C 0.256 177.029 176.870 -0.162 0.000 1.123 161 L CA -0.276 54.398 54.840 -0.278 0.000 0.890 161 L CB -0.014 41.730 42.059 -0.525 0.000 1.103 161 L HN 0.089 nan 8.230 nan 0.000 0.468 162 Q N 0.796 120.499 119.800 -0.161 0.000 2.361 162 Q HA 0.140 4.481 4.340 0.003 0.000 0.276 162 Q C 1.294 177.272 176.000 -0.035 0.000 1.022 162 Q CA 1.197 56.942 55.803 -0.096 0.000 0.898 162 Q CB 0.788 29.465 28.738 -0.101 0.000 1.246 162 Q HN 0.420 nan 8.270 nan 0.000 0.410 163 G N 1.081 109.882 108.800 0.000 0.000 2.241 163 G HA2 -0.249 3.713 3.960 0.003 0.000 0.244 163 G HA3 -0.249 3.713 3.960 0.003 0.000 0.244 163 G C 0.220 175.145 174.900 0.042 0.000 0.998 163 G CA 0.277 45.391 45.100 0.024 0.000 0.621 163 G HN 0.419 nan 8.290 nan 0.000 0.519 164 L N 0.114 121.375 121.223 0.063 0.000 2.770 164 L HA 0.745 5.086 4.340 0.003 0.000 0.229 164 L C 1.540 178.478 176.870 0.113 0.000 1.173 164 L CA -0.431 54.473 54.840 0.106 0.000 0.871 164 L CB 0.707 42.900 42.059 0.223 0.000 1.682 164 L HN 0.220 nan 8.230 nan 0.000 0.523 165 A N 1.066 123.953 122.820 0.111 0.000 3.091 165 A HA 0.493 4.814 4.320 0.003 0.000 0.264 165 A C -0.367 177.377 177.584 0.268 0.000 1.673 165 A CA -0.288 51.755 52.037 0.011 0.000 1.362 165 A CB -1.103 17.726 19.000 -0.285 0.000 1.137 165 A HN 0.407 nan 8.150 nan 0.000 0.617 166 V N -2.632 117.490 119.914 0.347 0.000 3.102 166 V HA 0.746 4.867 4.120 0.003 0.000 0.312 166 V C -3.181 173.085 176.094 0.287 0.000 1.135 166 V CA -2.871 59.653 62.300 0.372 0.000 1.022 166 V CB 1.502 33.429 31.823 0.173 0.000 1.056 166 V HN 0.259 nan 8.190 nan 0.000 0.436 167 P HA 0.183 nan 4.420 nan 0.000 0.266 167 P C -0.636 176.613 177.300 -0.085 0.000 1.195 167 P CA 0.009 63.127 63.100 0.031 0.000 0.768 167 P CB 0.192 31.880 31.700 -0.020 0.000 0.838 168 K N 1.081 121.398 120.400 -0.139 0.000 2.489 168 K HA 0.180 4.502 4.320 0.003 0.000 0.278 168 K C -0.116 176.093 176.600 -0.651 0.000 1.000 168 K CA -0.059 56.047 56.287 -0.303 0.000 1.012 168 K CB 0.287 32.671 32.500 -0.193 0.000 0.903 168 K HN 0.181 nan 8.250 nan 0.000 0.485 169 V N 4.659 124.250 119.914 -0.540 0.000 2.435 169 V HA 0.192 4.314 4.120 0.003 0.000 0.290 169 V C -0.667 175.186 176.094 -0.402 0.000 1.030 169 V CA -0.251 61.757 62.300 -0.488 0.000 0.881 169 V CB 0.855 32.506 31.823 -0.286 0.000 0.983 169 V HN 0.714 nan 8.190 nan 0.000 0.445 170 Y N 4.672 124.878 120.300 -0.157 0.000 2.581 170 Y HA 0.775 5.327 4.550 0.003 0.000 0.271 170 Y C 0.768 176.594 175.900 -0.124 0.000 1.100 170 Y CA 0.123 57.956 58.100 -0.444 0.000 1.281 170 Y CB 0.237 37.995 38.460 -1.169 0.000 1.237 170 Y HN 0.762 nan 8.280 nan 0.000 0.514 171 A N -1.248 121.685 122.820 0.188 0.000 2.583 171 A HA 0.513 4.834 4.320 0.003 0.000 0.292 171 A C -2.503 175.011 177.584 -0.116 0.000 1.045 171 A CA -0.582 51.483 52.037 0.047 0.000 0.672 171 A CB 0.287 19.278 19.000 -0.016 0.000 1.283 171 A HN 0.151 nan 8.150 nan 0.000 0.419 172 W N 1.698 122.593 121.300 -0.675 0.000 2.900 172 W HA 0.763 5.425 4.660 0.003 0.000 0.336 172 W C -1.449 174.864 176.519 -0.343 0.000 1.064 172 W CA -0.343 56.638 57.345 -0.608 0.000 1.237 172 W CB 1.534 30.323 29.460 -1.118 0.000 1.391 172 W HN 0.626 nan 8.180 nan 0.000 0.468 173 E N 4.344 124.127 120.200 -0.695 0.000 2.278 173 E HA 0.481 4.833 4.350 0.003 0.000 0.272 173 E C 0.563 176.923 176.600 -0.400 0.000 0.890 173 E CA 0.077 56.008 56.400 -0.782 0.000 0.770 173 E CB 1.637 31.054 29.700 -0.471 0.000 1.212 173 E HN 0.840 nan 8.360 nan 0.000 0.415 174 G N 4.519 113.165 108.800 -0.257 0.000 2.591 174 G HA2 -0.382 3.580 3.960 0.003 0.000 0.298 174 G HA3 -0.382 3.580 3.960 0.003 0.000 0.298 174 G C 0.468 175.613 174.900 0.408 0.000 1.195 174 G CA 0.607 45.874 45.100 0.278 0.000 0.989 174 G HN 0.648 nan 8.290 nan 0.000 0.551 175 N N 1.940 120.865 118.700 0.376 0.000 2.276 175 N HA 0.542 5.283 4.740 0.003 0.000 0.212 175 N C 0.319 176.139 175.510 0.517 0.000 1.127 175 N CA 1.158 54.469 53.050 0.435 0.000 0.834 175 N CB 0.201 38.949 38.487 0.434 0.000 1.014 175 N HN 1.371 nan 8.380 nan 0.000 0.491 176 A N 0.079 123.131 122.820 0.387 0.000 2.330 176 A HA 0.685 5.007 4.320 0.003 0.000 0.327 176 A C -0.812 176.911 177.584 0.232 0.000 1.155 176 A CA -0.624 51.546 52.037 0.220 0.000 0.803 176 A CB 1.583 20.613 19.000 0.051 0.000 1.208 176 A HN 0.040 nan 8.150 nan 0.000 0.477 177 V N 3.424 123.450 119.914 0.188 0.000 2.487 177 V HA 0.440 4.561 4.120 0.003 0.000 0.298 177 V C -0.239 175.890 176.094 0.058 0.000 1.028 177 V CA -0.452 61.960 62.300 0.187 0.000 0.860 177 V CB 1.193 33.188 31.823 0.286 0.000 0.991 177 V HN 0.920 nan 8.190 nan 0.000 0.427 181 L N 5.609 126.841 121.223 0.014 0.000 2.361 181 L HA 0.309 4.651 4.340 0.003 0.000 0.278 181 L C -0.784 176.019 176.870 -0.111 0.000 1.113 181 L CA -0.193 54.632 54.840 -0.025 0.000 0.849 181 L CB 0.268 42.337 42.059 0.016 0.000 1.155 181 L HN 0.526 nan 8.230 nan 0.000 0.452 182 I N 4.779 125.238 120.570 -0.185 0.000 2.359 182 I HA 0.164 4.336 4.170 0.003 0.000 0.294 182 I C 0.040 175.972 176.117 -0.308 0.000 0.987 182 I CA -0.441 60.623 61.300 -0.393 0.000 1.225 182 I CB 1.322 39.005 38.000 -0.529 0.000 1.366 182 I HN 0.489 nan 8.210 nan 0.000 0.466 183 D N 6.338 126.537 120.400 -0.335 0.000 2.522 183 D HA 0.590 5.232 4.640 0.003 0.000 0.218 183 D C -0.558 175.631 176.300 -0.186 0.000 1.149 183 D CA 0.047 53.935 54.000 -0.187 0.000 0.981 183 D CB 0.200 40.931 40.800 -0.116 0.000 1.041 183 D HN 0.668 nan 8.370 nan 0.000 0.518 184 A N 2.632 125.369 122.820 -0.138 0.000 2.612 184 A HA 0.596 4.918 4.320 0.003 0.000 0.293 184 A C -0.766 176.827 177.584 0.014 0.000 1.075 184 A CA -0.914 51.102 52.037 -0.035 0.000 0.680 184 A CB 1.305 20.301 19.000 -0.006 0.000 1.279 184 A HN 0.245 nan 8.150 nan 0.000 0.411 185 K N 0.763 121.195 120.400 0.054 0.000 2.123 185 K HA 0.461 4.783 4.320 0.003 0.000 0.248 185 K C -0.527 176.121 176.600 0.080 0.000 0.969 185 K CA -0.625 55.692 56.287 0.051 0.000 0.882 185 K CB 1.375 33.888 32.500 0.022 0.000 1.080 185 K HN 0.764 nan 8.250 nan 0.000 0.441 186 E N 1.535 121.790 120.200 0.090 0.000 2.442 186 E HA -0.112 4.239 4.350 0.003 0.000 0.262 186 E C 0.894 177.538 176.600 0.073 0.000 1.004 186 E CA -0.164 56.315 56.400 0.131 0.000 0.928 186 E CB 0.476 30.342 29.700 0.276 0.000 0.937 186 E HN 0.345 nan 8.360 nan 0.000 0.446 187 L N 5.261 126.519 121.223 0.059 0.000 2.051 187 L HA -0.282 4.060 4.340 0.003 0.000 0.214 187 L C 2.092 178.969 176.870 0.012 0.000 1.076 187 L CA 2.017 56.874 54.840 0.029 0.000 0.758 187 L CB -0.877 41.161 42.059 -0.035 0.000 0.890 187 L HN 0.769 nan 8.230 nan 0.000 0.433 188 Y N -0.214 119.994 120.300 -0.154 0.000 2.333 188 Y HA -0.155 4.396 4.550 0.003 0.000 0.290 188 Y C 2.274 178.191 175.900 0.028 0.000 1.144 188 Y CA 1.562 59.587 58.100 -0.124 0.000 1.228 188 Y CB -0.475 37.839 38.460 -0.243 0.000 0.985 188 Y HN 0.143 nan 8.280 nan 0.000 0.542 189 R N 0.307 120.485 120.500 -0.538 0.000 2.317 189 R HA 0.266 4.607 4.340 0.003 0.000 0.208 189 R C -0.768 175.400 176.300 -0.221 0.000 0.914 189 R CA 0.090 55.836 56.100 -0.591 0.000 1.060 189 R CB 0.629 30.614 30.300 -0.524 0.000 1.015 189 R HN 0.118 nan 8.270 nan 0.000 0.498 190 V N 1.059 120.922 119.914 -0.084 0.000 2.495 190 V HA 0.347 4.469 4.120 0.003 0.000 0.298 190 V C -0.080 176.068 176.094 0.090 0.000 1.031 190 V CA -0.933 61.371 62.300 0.006 0.000 0.871 190 V CB 2.040 33.887 31.823 0.041 0.000 0.988 190 V HN 0.104 nan 8.190 nan 0.000 0.432 191 R N 2.684 123.241 120.500 0.095 0.000 2.196 191 R HA 0.536 4.878 4.340 0.003 0.000 0.340 191 R C -0.345 176.046 176.300 0.152 0.000 1.043 191 R CA -0.330 55.882 56.100 0.187 0.000 0.883 191 R CB 1.525 31.901 30.300 0.126 0.000 1.078 191 R HN 0.717 nan 8.270 nan 0.000 0.462 192 V N 0.030 120.020 119.914 0.127 0.000 2.743 192 V HA 0.317 4.438 4.120 0.003 0.000 0.301 192 V C 0.476 176.519 176.094 -0.086 0.000 1.057 192 V CA -0.427 61.856 62.300 -0.030 0.000 1.006 192 V CB 1.905 33.678 31.823 -0.084 0.000 1.024 192 V HN 0.653 nan 8.190 nan 0.000 0.473 193 E N 1.888 122.055 120.200 -0.054 0.000 2.473 193 E HA 0.092 4.444 4.350 0.003 0.000 0.204 193 E C 0.188 176.750 176.600 -0.063 0.000 0.994 193 E CA 0.414 56.794 56.400 -0.033 0.000 0.945 193 E CB 0.073 29.773 29.700 -0.001 0.000 0.990 193 E HN 0.985 nan 8.360 nan 0.000 0.493 194 N N 0.670 119.317 118.700 -0.088 0.000 2.914 194 N HA 0.125 4.867 4.740 0.003 0.000 0.304 194 N C -2.144 173.288 175.510 -0.130 0.000 1.727 194 N CA -1.504 51.493 53.050 -0.089 0.000 0.986 194 N CB 0.944 39.396 38.487 -0.059 0.000 1.297 194 N HN -0.147 nan 8.380 nan 0.000 0.490 195 P HA -0.092 nan 4.420 nan 0.000 0.220 195 P C 0.553 177.778 177.300 -0.126 0.000 1.148 195 P CA 0.962 63.933 63.100 -0.215 0.000 0.803 195 P CB 0.629 31.983 31.700 -0.577 0.000 0.782 196 D N 0.111 120.439 120.400 -0.121 0.000 2.162 196 D HA -0.092 4.549 4.640 0.003 0.000 0.203 196 D C 1.870 178.065 176.300 -0.175 0.000 0.967 196 D CA 0.951 54.867 54.000 -0.141 0.000 0.840 196 D CB 0.122 40.870 40.800 -0.086 0.000 0.972 196 D HN 0.345 nan 8.370 nan 0.000 0.482 197 E N 0.460 120.581 120.200 -0.133 0.000 2.107 197 E HA -0.087 4.265 4.350 0.003 0.000 0.191 197 E C 2.340 178.853 176.600 -0.144 0.000 0.982 197 E CA 0.460 56.788 56.400 -0.121 0.000 0.809 197 E CB 0.221 29.870 29.700 -0.085 0.000 0.756 197 E HN 0.074 nan 8.360 nan 0.000 0.459 198 V N 1.659 121.491 119.914 -0.136 0.000 2.358 198 V HA -0.215 3.906 4.120 0.003 0.000 0.246 198 V C 2.301 178.237 176.094 -0.263 0.000 1.047 198 V CA 1.232 63.469 62.300 -0.105 0.000 1.035 198 V CB -0.365 31.487 31.823 0.047 0.000 0.658 198 V HN 0.209 nan 8.190 nan 0.000 0.452 199 L N 0.109 120.970 121.223 -0.604 0.000 2.046 199 L HA -0.067 4.275 4.340 0.003 0.000 0.208 199 L C 1.149 177.769 176.870 -0.417 0.000 1.077 199 L CA 1.716 56.019 54.840 -0.895 0.000 0.747 199 L CB -0.743 40.600 42.059 -1.193 0.000 0.896 199 L HN 0.298 nan 8.230 nan 0.000 0.432 203 L N 1.433 122.555 121.223 -0.168 0.000 2.141 203 L HA -0.131 4.210 4.340 0.003 0.000 0.209 203 L C 2.411 179.196 176.870 -0.140 0.000 1.094 203 L CA 1.649 56.403 54.840 -0.144 0.000 0.763 203 L CB -0.336 41.646 42.059 -0.129 0.000 0.908 203 L HN 0.287 nan 8.230 nan 0.000 0.437 204 E N 0.734 120.848 120.200 -0.143 0.000 2.110 204 E HA -0.268 4.084 4.350 0.003 0.000 0.193 204 E C 2.024 178.519 176.600 -0.175 0.000 0.988 204 E CA 1.393 57.715 56.400 -0.130 0.000 0.804 204 E CB 0.033 29.664 29.700 -0.115 0.000 0.745 204 E HN 0.407 nan 8.360 nan 0.000 0.458 205 E N -0.791 119.252 120.200 -0.262 0.000 2.107 205 E HA -0.107 4.245 4.350 0.003 0.000 0.191 205 E C 1.925 178.087 176.600 -0.730 0.000 0.982 205 E CA 0.972 57.107 56.400 -0.442 0.000 0.809 205 E CB 0.162 29.596 29.700 -0.443 0.000 0.756 205 E HN 0.165 nan 8.360 nan 0.000 0.459 206 V N 1.142 120.754 119.914 -0.503 0.000 2.407 206 V HA -0.270 3.852 4.120 0.003 0.000 0.248 206 V C 2.385 178.441 176.094 -0.063 0.000 1.055 206 V CA 1.758 63.861 62.300 -0.329 0.000 1.049 206 V CB -0.649 31.098 31.823 -0.127 0.000 0.662 206 V HN 0.406 nan 8.190 nan 0.000 0.455 207 A N -0.153 122.643 122.820 -0.040 0.000 1.902 207 A HA -0.241 4.080 4.320 0.003 0.000 0.217 207 A C 2.280 179.959 177.584 0.160 0.000 1.181 207 A CA 1.951 54.048 52.037 0.100 0.000 0.623 207 A CB -0.417 18.610 19.000 0.044 0.000 0.818 207 A HN 0.555 nan 8.150 nan 0.000 0.443 208 K N -1.091 119.339 120.400 0.049 0.000 2.097 208 K HA -0.095 4.226 4.320 0.003 0.000 0.206 208 K C 1.662 178.451 176.600 0.315 0.000 1.049 208 K CA 1.367 57.734 56.287 0.133 0.000 0.933 208 K CB -0.362 32.176 32.500 0.062 0.000 0.717 208 K HN 0.445 nan 8.250 nan 0.000 0.442 209 F N 0.393 120.431 119.950 0.147 0.000 2.069 209 F HA -0.239 4.290 4.527 0.002 0.000 0.298 209 F C 2.435 178.323 175.800 0.147 0.000 1.113 209 F CA 0.777 58.865 58.000 0.147 0.000 1.214 209 F CB -1.517 37.611 39.000 0.213 0.000 0.978 209 F HN 0.066 nan 8.300 nan 0.000 0.474 210 Y N 0.328 120.800 120.300 0.286 0.000 2.241 210 Y HA -0.309 4.243 4.550 0.002 0.000 0.286 210 Y C 2.781 178.747 175.900 0.109 0.000 1.166 210 Y CA 2.231 60.433 58.100 0.171 0.000 1.203 210 Y CB -0.937 37.625 38.460 0.170 0.000 0.977 210 Y HN 0.244 nan 8.280 nan 0.000 0.529 211 H N 0.033 119.055 119.070 -0.080 0.000 2.462 211 H HA 0.112 4.670 4.556 0.003 0.000 0.292 211 H C 1.670 176.896 175.328 -0.170 0.000 1.049 211 H CA 1.211 57.136 56.048 -0.204 0.000 1.334 211 H CB 0.038 29.768 29.762 -0.053 0.000 1.404 211 H HN 0.206 nan 8.280 nan 0.000 0.544 212 R N -0.355 120.091 120.500 -0.089 0.000 2.310 212 R HA 0.148 4.490 4.340 0.003 0.000 0.202 212 R C 0.700 176.887 176.300 -0.189 0.000 0.933 212 R CA 0.591 56.603 56.100 -0.146 0.000 1.054 212 R CB 0.481 30.762 30.300 -0.031 0.000 0.985 212 R HN 0.532 nan 8.270 nan 0.000 0.489 213 G N 1.351 110.012 108.800 -0.230 0.000 2.132 213 G HA2 -0.194 3.768 3.960 0.003 0.000 0.234 213 G HA3 -0.194 3.768 3.960 0.003 0.000 0.234 213 G C -0.032 174.794 174.900 -0.123 0.000 0.989 213 G CA -0.346 44.610 45.100 -0.241 0.000 0.676 213 G HN 0.159 nan 8.290 nan 0.000 0.522 214 I N 0.633 121.197 120.570 -0.010 0.000 2.509 214 I HA 0.539 4.711 4.170 0.003 0.000 0.293 214 I C 0.255 176.515 176.117 0.238 0.000 1.020 214 I CA -1.137 60.196 61.300 0.055 0.000 1.088 214 I CB 1.882 39.857 38.000 -0.043 0.000 1.267 214 I HN -0.114 nan 8.210 nan 0.000 0.430 215 V N 5.271 125.336 119.914 0.252 0.000 2.459 215 V HA 0.240 4.361 4.120 0.003 0.000 0.295 215 V C 1.242 177.537 176.094 0.336 0.000 1.029 215 V CA -0.571 61.938 62.300 0.348 0.000 0.874 215 V CB 1.552 33.585 31.823 0.350 0.000 0.985 215 V HN 0.775 nan 8.190 nan 0.000 0.438 216 H N 3.912 123.167 119.070 0.308 0.000 2.293 216 H HA -0.093 4.464 4.556 0.003 0.000 0.300 216 H C 1.705 177.090 175.328 0.095 0.000 1.082 216 H CA 2.389 58.560 56.048 0.205 0.000 1.308 216 H CB 0.124 30.000 29.762 0.191 0.000 1.375 216 H HN 0.977 nan 8.280 nan 0.000 0.495 217 G N 0.209 109.241 108.800 0.386 0.000 2.213 217 G HA2 -0.247 3.714 3.960 0.003 0.000 0.236 217 G HA3 -0.247 3.714 3.960 0.003 0.000 0.236 217 G C 0.353 175.397 174.900 0.240 0.000 0.991 217 G CA 0.694 45.933 45.100 0.231 0.000 0.629 217 G HN 0.618 nan 8.290 nan 0.000 0.517 218 D N -0.695 119.984 120.400 0.467 0.000 2.881 218 D HA 0.260 4.902 4.640 0.003 0.000 0.325 218 D C 0.255 176.652 176.300 0.161 0.000 1.621 218 D CA -0.540 53.614 54.000 0.257 0.000 0.785 218 D CB -0.170 40.751 40.800 0.202 0.000 1.233 218 D HN 0.317 nan 8.370 nan 0.000 0.447 219 L N 1.899 123.062 121.223 -0.100 0.000 2.499 219 L HA 0.418 4.759 4.340 0.003 0.000 0.273 219 L C 0.167 176.942 176.870 -0.158 0.000 1.195 219 L CA 0.789 55.379 54.840 -0.417 0.000 0.882 219 L CB 0.389 42.231 42.059 -0.362 0.000 1.133 219 L HN 0.284 nan 8.230 nan 0.000 0.483 220 S N 2.944 118.548 115.700 -0.160 0.000 2.727 220 S HA 0.310 4.781 4.470 0.003 0.000 0.278 220 S C 0.148 174.564 174.600 -0.308 0.000 1.186 220 S CA -0.195 57.897 58.200 -0.179 0.000 0.836 220 S CB 0.914 64.058 63.200 -0.093 0.000 1.186 220 S HN 0.638 nan 8.310 nan 0.000 0.499 221 Q N 0.042 119.459 119.800 -0.638 0.000 2.436 221 Q HA -0.064 4.278 4.340 0.003 0.000 0.209 221 Q C 0.523 176.174 176.000 -0.582 0.000 0.965 221 Q CA 1.433 56.717 55.803 -0.864 0.000 0.910 221 Q CB -0.662 27.045 28.738 -1.719 0.000 0.980 221 Q HN 0.828 nan 8.270 nan 0.000 0.491 222 Y N 1.949 122.164 120.300 -0.142 0.000 2.500 222 Y HA 0.082 4.634 4.550 0.003 0.000 0.270 222 Y C 0.829 176.727 175.900 -0.004 0.000 1.134 222 Y CA 0.696 58.761 58.100 -0.058 0.000 1.293 222 Y CB 0.187 38.578 38.460 -0.115 0.000 1.063 222 Y HN 0.460 nan 8.280 nan 0.000 0.534 223 N N -1.607 117.136 118.700 0.071 0.000 2.299 223 N HA 0.191 4.932 4.740 0.003 0.000 0.246 223 N C -1.178 174.376 175.510 0.074 0.000 1.254 223 N CA 0.040 53.143 53.050 0.089 0.000 0.879 223 N CB -0.034 38.519 38.487 0.110 0.000 1.214 223 N HN -0.117 nan 8.380 nan 0.000 0.510 224 V N 1.435 121.376 119.914 0.046 0.000 2.398 224 V HA 0.453 4.574 4.120 0.003 0.000 0.286 224 V C -0.098 176.078 176.094 0.136 0.000 1.026 224 V CA -0.751 61.605 62.300 0.094 0.000 0.868 224 V CB 1.595 33.453 31.823 0.058 0.000 0.982 224 V HN 0.208 nan 8.190 nan 0.000 0.443 225 L N 5.053 126.407 121.223 0.219 0.000 2.331 225 L HA 0.781 5.122 4.340 0.003 0.000 0.275 225 L C -0.632 176.425 176.870 0.311 0.000 1.022 225 L CA -0.824 54.159 54.840 0.238 0.000 0.812 225 L CB 1.987 44.188 42.059 0.236 0.000 1.257 225 L HN 0.323 nan 8.230 nan 0.000 0.435 226 V N 0.950 121.017 119.914 0.255 0.000 2.841 226 V HA 0.640 4.761 4.120 0.003 0.000 0.310 226 V C -0.354 175.890 176.094 0.250 0.000 1.090 226 V CA -0.258 62.194 62.300 0.253 0.000 0.930 226 V CB 2.387 34.305 31.823 0.159 0.000 1.014 226 V HN 1.011 nan 8.190 nan 0.000 0.425 227 S N 2.293 118.174 115.700 0.303 0.000 2.794 227 S HA 0.484 4.955 4.470 0.003 0.000 0.299 227 S C 0.566 175.262 174.600 0.161 0.000 1.179 227 S CA -0.674 57.653 58.200 0.213 0.000 0.838 227 S CB 1.640 64.982 63.200 0.237 0.000 1.206 227 S HN 0.598 nan 8.310 nan 0.000 0.523 228 E N 0.941 121.212 120.200 0.119 0.000 2.171 228 E HA -0.204 4.147 4.350 0.003 0.000 0.197 228 E C 1.470 178.123 176.600 0.088 0.000 0.997 228 E CA 1.572 58.022 56.400 0.083 0.000 0.810 228 E CB -0.270 29.470 29.700 0.067 0.000 0.738 228 E HN 0.698 nan 8.360 nan 0.000 0.467 229 E N 0.416 120.706 120.200 0.150 0.000 2.208 229 E HA 0.018 4.369 4.350 0.003 0.000 0.193 229 E C 1.089 177.706 176.600 0.029 0.000 0.988 229 E CA 0.660 57.149 56.400 0.148 0.000 0.828 229 E CB 0.265 30.134 29.700 0.281 0.000 0.763 229 E HN 0.246 nan 8.360 nan 0.000 0.478 230 G N 0.705 109.509 108.800 0.007 0.000 2.350 230 G HA2 0.176 4.138 3.960 0.003 0.000 0.276 230 G HA3 0.176 4.138 3.960 0.003 0.000 0.276 230 G C -1.339 173.449 174.900 -0.187 0.000 1.313 230 G CA -0.504 44.478 45.100 -0.197 0.000 0.903 230 G HN 0.137 nan 8.290 nan 0.000 0.490 231 I N -3.350 117.016 120.570 -0.340 0.000 2.863 231 I HA 0.939 5.111 4.170 0.003 0.000 0.311 231 I C -0.695 175.199 176.117 -0.372 0.000 1.026 231 I CA -1.361 59.866 61.300 -0.122 0.000 1.077 231 I CB 2.304 40.285 38.000 -0.032 0.000 1.262 231 I HN 0.585 nan 8.210 nan 0.000 0.461 232 W N 2.832 124.187 121.300 0.091 0.000 3.033 232 W HA 0.625 5.287 4.660 0.003 0.000 0.336 232 W C -1.158 175.459 176.519 0.164 0.000 1.173 232 W CA -0.691 56.732 57.345 0.130 0.000 1.185 232 W CB 2.122 31.653 29.460 0.118 0.000 1.425 232 W HN 0.342 nan 8.180 nan 0.000 0.536 233 I N 3.621 124.466 120.570 0.457 0.000 2.441 233 I HA 0.419 4.590 4.170 0.003 0.000 0.295 233 I C 0.239 176.642 176.117 0.476 0.000 0.994 233 I CA -0.868 60.687 61.300 0.425 0.000 1.144 233 I CB 1.635 39.940 38.000 0.508 0.000 1.314 233 I HN 0.239 nan 8.210 nan 0.000 0.445 234 I N 0.889 121.630 120.570 0.284 0.000 3.294 234 I HA 0.697 4.869 4.170 0.003 0.000 0.311 234 I C -0.928 175.159 176.117 -0.049 0.000 1.111 234 I CA -0.759 60.684 61.300 0.239 0.000 0.976 234 I CB 1.924 40.039 38.000 0.193 0.000 1.260 234 I HN 0.557 nan 8.210 nan 0.000 0.474 235 D N 0.971 121.369 120.400 -0.003 0.000 3.585 235 D HA -0.186 4.455 4.640 0.003 0.000 0.251 235 D C -1.017 175.009 176.300 -0.457 0.000 1.065 235 D CA 0.636 54.586 54.000 -0.084 0.000 1.048 235 D CB -1.091 39.709 40.800 -0.001 0.000 0.952 235 D HN 0.591 nan 8.370 nan 0.000 0.421 236 F N 1.549 121.417 119.950 -0.137 0.000 2.708 236 F HA 0.279 4.808 4.527 0.002 0.000 0.300 236 F C -1.004 174.704 175.800 -0.153 0.000 1.118 236 F CA -0.646 57.196 58.000 -0.263 0.000 1.307 236 F CB 0.480 39.333 39.000 -0.244 0.000 0.986 236 F HN 0.171 nan 8.300 nan 0.000 0.522 237 P HA -0.142 nan 4.420 nan 0.000 0.229 237 P C 0.629 177.934 177.300 0.009 0.000 1.160 237 P CA 1.301 64.428 63.100 0.045 0.000 0.777 237 P CB 0.214 32.003 31.700 0.150 0.000 0.814 238 Q N 0.135 119.927 119.800 -0.012 0.000 2.220 238 Q HA 0.116 4.457 4.340 0.003 0.000 0.205 238 Q C 0.648 176.655 176.000 0.011 0.000 0.865 238 Q CA -0.037 55.768 55.803 0.004 0.000 0.960 238 Q CB 0.189 28.938 28.738 0.018 0.000 1.097 238 Q HN 0.263 nan 8.270 nan 0.000 0.493 239 S N 0.450 116.150 115.700 -0.001 0.000 2.572 239 S HA 0.365 4.836 4.470 0.003 0.000 0.279 239 S C 0.363 174.996 174.600 0.055 0.000 1.341 239 S CA -0.673 57.556 58.200 0.049 0.000 1.043 239 S CB 1.254 64.515 63.200 0.101 0.000 0.887 239 S HN 0.135 nan 8.310 nan 0.000 0.516 240 V N -0.539 119.430 119.914 0.092 0.000 3.074 240 V HA 0.652 4.774 4.120 0.003 0.000 0.314 240 V C -0.460 175.672 176.094 0.064 0.000 1.117 240 V CA -1.294 61.054 62.300 0.080 0.000 1.014 240 V CB 1.215 33.117 31.823 0.132 0.000 1.057 240 V HN 0.959 nan 8.190 nan 0.000 0.438 241 E N 0.865 121.075 120.200 0.015 0.000 2.331 241 E HA 0.406 4.757 4.350 0.003 0.000 0.272 241 E C -0.672 175.873 176.600 -0.091 0.000 1.036 241 E CA -0.670 55.702 56.400 -0.048 0.000 0.864 241 E CB 1.839 31.484 29.700 -0.091 0.000 1.035 241 E HN 0.581 nan 8.360 nan 0.000 0.408 242 V N 3.017 122.786 119.914 -0.241 0.000 2.509 242 V HA 0.087 4.209 4.120 0.003 0.000 0.297 242 V C 1.381 177.007 176.094 -0.780 0.000 1.014 242 V CA 1.857 63.724 62.300 -0.721 0.000 1.127 242 V CB 0.029 31.408 31.823 -0.739 0.000 0.925 242 V HN 1.110 nan 8.190 nan 0.000 0.480 243 G N 3.921 112.036 108.800 -1.142 0.000 2.313 243 G HA2 -0.193 3.769 3.960 0.003 0.000 0.215 243 G HA3 -0.193 3.769 3.960 0.003 0.000 0.215 243 G C 0.153 175.073 174.900 0.032 0.000 1.023 243 G CA 0.071 44.952 45.100 -0.364 0.000 0.626 243 G HN 0.642 nan 8.290 nan 0.000 0.503 244 E N 1.215 121.450 120.200 0.058 0.000 2.418 244 E HA 0.404 4.756 4.350 0.003 0.000 0.261 244 E C 0.583 177.367 176.600 0.308 0.000 1.070 244 E CA 0.111 56.607 56.400 0.161 0.000 0.931 244 E CB 0.433 30.204 29.700 0.118 0.000 0.954 244 E HN 0.385 nan 8.360 nan 0.000 0.439 245 E N 1.305 121.617 120.200 0.187 0.000 2.694 245 E HA -0.060 4.291 4.350 0.003 0.000 0.250 245 E C 0.664 177.341 176.600 0.127 0.000 0.963 245 E CA 1.273 57.760 56.400 0.145 0.000 0.949 245 E CB -0.302 29.448 29.700 0.084 0.000 0.911 245 E HN 0.649 nan 8.360 nan 0.000 0.500 246 G N 5.086 113.925 108.800 0.064 0.000 2.168 246 G HA2 -0.307 3.654 3.960 0.003 0.000 0.263 246 G HA3 -0.307 3.654 3.960 0.003 0.000 0.263 246 G C 0.893 175.776 174.900 -0.029 0.000 0.977 246 G CA 0.629 45.718 45.100 -0.018 0.000 0.659 246 G HN 0.833 nan 8.290 nan 0.000 0.533 247 W N 0.473 121.799 121.300 0.045 0.000 2.325 247 W HA -0.143 4.517 4.660 0.001 0.000 0.299 247 W C 1.835 178.390 176.519 0.061 0.000 1.215 247 W CA 1.417 58.800 57.345 0.062 0.000 1.244 247 W CB -0.839 28.667 29.460 0.077 0.000 1.140 247 W HN 0.440 nan 8.180 nan 0.000 0.523 248 R N 1.138 120.901 120.500 -1.229 0.000 2.093 248 R HA -0.117 4.224 4.340 0.003 0.000 0.224 248 R C 2.082 178.093 176.300 -0.482 0.000 1.101 248 R CA 1.868 57.221 56.100 -1.247 0.000 0.979 248 R CB -0.166 29.217 30.300 -1.529 0.000 0.877 248 R HN 0.017 nan 8.270 nan 0.000 0.441 249 E N 0.523 120.512 120.200 -0.351 0.000 2.150 249 E HA -0.100 4.252 4.350 0.003 0.000 0.193 249 E C 1.798 178.349 176.600 -0.081 0.000 0.985 249 E CA 1.029 57.323 56.400 -0.177 0.000 0.814 249 E CB -0.041 29.579 29.700 -0.134 0.000 0.752 249 E HN 0.390 nan 8.360 nan 0.000 0.466 250 I N 0.214 120.761 120.570 -0.038 0.000 2.226 250 I HA -0.224 3.948 4.170 0.003 0.000 0.245 250 I C 2.136 178.295 176.117 0.071 0.000 1.100 250 I CA 0.555 61.881 61.300 0.044 0.000 1.374 250 I CB -0.166 37.893 38.000 0.099 0.000 1.057 250 I HN 0.169 nan 8.210 nan 0.000 0.413 251 L N 0.991 122.262 121.223 0.081 0.000 2.083 251 L HA -0.185 4.157 4.340 0.003 0.000 0.209 251 L C 2.248 179.131 176.870 0.021 0.000 1.083 251 L CA 1.875 56.776 54.840 0.102 0.000 0.752 251 L CB -0.635 41.513 42.059 0.148 0.000 0.899 251 L HN 0.179 nan 8.230 nan 0.000 0.433 252 E N -0.658 119.521 120.200 -0.035 0.000 2.106 252 E HA -0.238 4.114 4.350 0.003 0.000 0.192 252 E C 2.282 178.872 176.600 -0.017 0.000 0.984 252 E CA 1.113 57.486 56.400 -0.046 0.000 0.806 252 E CB -0.201 29.452 29.700 -0.078 0.000 0.750 252 E HN 0.449 nan 8.360 nan 0.000 0.458 253 R N 0.906 121.405 120.500 -0.003 0.000 2.115 253 R HA -0.154 4.188 4.340 0.003 0.000 0.230 253 R C 1.272 177.587 176.300 0.025 0.000 1.111 253 R CA 1.530 57.638 56.100 0.013 0.000 0.976 253 R CB 0.082 30.394 30.300 0.020 0.000 0.870 253 R HN 0.073 nan 8.270 nan 0.000 0.445 254 D N -0.103 120.319 120.400 0.037 0.000 2.144 254 D HA -0.107 4.534 4.640 0.003 0.000 0.200 254 D C 1.894 178.200 176.300 0.010 0.000 0.978 254 D CA 1.059 55.075 54.000 0.027 0.000 0.833 254 D CB 0.040 40.872 40.800 0.053 0.000 0.961 254 D HN 0.090 nan 8.370 nan 0.000 0.470 255 V N 0.801 120.719 119.914 0.007 0.000 2.323 255 V HA -0.162 3.960 4.120 0.003 0.000 0.244 255 V C 2.538 178.637 176.094 0.009 0.000 1.041 255 V CA 1.460 63.758 62.300 -0.005 0.000 1.025 255 V CB -0.369 31.441 31.823 -0.022 0.000 0.656 255 V HN 0.102 nan 8.190 nan 0.000 0.451 256 R N 0.359 120.865 120.500 0.010 0.000 2.092 256 R HA -0.159 4.183 4.340 0.003 0.000 0.231 256 R C 2.118 178.446 176.300 0.045 0.000 1.119 256 R CA 1.840 57.952 56.100 0.020 0.000 0.970 256 R CB -0.253 30.053 30.300 0.010 0.000 0.864 256 R HN 0.479 nan 8.270 nan 0.000 0.440 257 N N 0.733 119.460 118.700 0.045 0.000 2.142 257 N HA -0.153 4.589 4.740 0.003 0.000 0.186 257 N C 1.645 177.222 175.510 0.111 0.000 1.023 257 N CA 1.111 54.199 53.050 0.063 0.000 0.852 257 N CB -0.225 38.287 38.487 0.041 0.000 0.998 257 N HN 0.208 nan 8.380 nan 0.000 0.424 258 I N 1.229 121.861 120.570 0.104 0.000 2.315 258 I HA -0.068 4.104 4.170 0.003 0.000 0.248 258 I C 1.891 178.205 176.117 0.330 0.000 1.117 258 I CA 0.727 62.148 61.300 0.203 0.000 1.404 258 I CB -0.093 37.986 38.000 0.131 0.000 1.071 258 I HN 0.067 nan 8.210 nan 0.000 0.419 259 I N -0.434 120.243 120.570 0.177 0.000 2.286 259 I HA -0.292 3.879 4.170 0.003 0.000 0.248 259 I C 2.211 178.444 176.117 0.193 0.000 1.115 259 I CA 1.569 62.964 61.300 0.158 0.000 1.392 259 I CB -0.720 37.315 38.000 0.058 0.000 1.065 259 I HN 0.194 nan 8.210 nan 0.000 0.418 260 T N -0.052 114.592 114.554 0.151 0.000 2.821 260 T HA -0.233 4.119 4.350 0.003 0.000 0.267 260 T C 1.758 176.531 174.700 0.121 0.000 1.046 260 T CA 1.346 63.512 62.100 0.110 0.000 1.139 260 T CB -0.398 68.518 68.868 0.080 0.000 0.871 260 T HN 0.384 nan 8.240 nan 0.000 0.454 261 Y N 0.908 121.247 120.300 0.066 0.000 2.181 261 Y HA -0.122 4.429 4.550 0.003 0.000 0.288 261 Y C 1.809 177.695 175.900 -0.023 0.000 1.146 261 Y CA 1.094 59.184 58.100 -0.016 0.000 1.164 261 Y CB -0.588 37.830 38.460 -0.070 0.000 0.982 261 Y HN 0.176 nan 8.280 nan 0.000 0.515 262 F N -0.320 119.627 119.950 -0.005 0.000 2.134 262 F HA -0.208 4.321 4.527 0.003 0.000 0.299 262 F C 3.028 178.805 175.800 -0.037 0.000 1.097 262 F CA 1.856 59.866 58.000 0.016 0.000 1.264 262 F CB -1.002 38.080 39.000 0.137 0.000 1.001 262 F HN 0.160 nan 8.300 nan 0.000 0.479 263 S N 0.274 116.049 115.700 0.125 0.000 2.370 263 S HA -0.215 4.256 4.470 0.003 0.000 0.226 263 S C 2.245 176.807 174.600 -0.064 0.000 1.033 263 S CA 1.468 59.691 58.200 0.037 0.000 1.011 263 S CB -0.205 63.017 63.200 0.038 0.000 0.852 263 S HN 0.342 nan 8.310 nan 0.000 0.457 264 R N -0.265 120.150 120.500 -0.142 0.000 2.075 264 R HA -0.000 4.342 4.340 0.003 0.000 0.232 264 R C 2.444 178.553 176.300 -0.318 0.000 1.126 264 R CA 1.828 57.813 56.100 -0.192 0.000 0.963 264 R CB -0.747 29.450 30.300 -0.172 0.000 0.858 264 R HN 0.440 nan 8.270 nan 0.000 0.435 265 T N -0.695 113.522 114.554 -0.562 0.000 2.937 265 T HA -0.019 4.333 4.350 0.003 0.000 0.260 265 T C 0.764 174.959 174.700 -0.841 0.000 1.051 265 T CA 1.056 62.648 62.100 -0.847 0.000 1.141 265 T CB 0.023 68.023 68.868 -1.446 0.000 0.879 265 T HN 0.254 nan 8.240 nan 0.000 0.459 266 Y N -0.385 119.803 120.300 -0.187 0.000 2.499 266 Y HA 0.411 4.962 4.550 0.003 0.000 0.253 266 Y C 0.556 176.439 175.900 -0.029 0.000 1.105 266 Y CA -0.799 57.257 58.100 -0.074 0.000 1.240 266 Y CB 0.625 39.086 38.460 0.002 0.000 1.289 266 Y HN -0.200 nan 8.280 nan 0.000 0.534 267 R N 0.186 120.725 120.500 0.064 0.000 3.641 267 R HA -0.155 4.187 4.340 0.003 0.000 0.286 267 R C -0.275 176.074 176.300 0.082 0.000 1.153 267 R CA 0.785 56.914 56.100 0.049 0.000 0.775 267 R CB -3.125 27.188 30.300 0.021 0.000 1.215 267 R HN 0.188 nan 8.270 nan 0.000 0.474 268 T N 0.438 115.074 114.554 0.136 0.000 2.937 268 T HA 0.033 4.385 4.350 0.003 0.000 0.316 268 T C 1.530 176.266 174.700 0.060 0.000 1.079 268 T CA 0.211 62.379 62.100 0.112 0.000 1.131 268 T CB 0.555 69.535 68.868 0.186 0.000 1.000 268 T HN 0.213 nan 8.240 nan 0.000 0.549 269 E N 0.926 121.142 120.200 0.028 0.000 2.474 269 E HA 0.084 4.435 4.350 0.003 0.000 0.195 269 E C 0.402 177.003 176.600 0.001 0.000 1.039 269 E CA -0.159 56.249 56.400 0.013 0.000 0.881 269 E CB 0.331 30.035 29.700 0.006 0.000 0.970 269 E HN 0.422 nan 8.360 nan 0.000 0.486 270 K N 2.066 122.461 120.400 -0.008 0.000 2.548 270 K HA -0.143 4.179 4.320 0.003 0.000 0.277 270 K C -0.396 176.197 176.600 -0.013 0.000 1.001 270 K CA 0.347 56.620 56.287 -0.022 0.000 1.102 270 K CB 0.267 32.741 32.500 -0.043 0.000 0.848 270 K HN -0.096 nan 8.250 nan 0.000 0.487 271 D N 4.449 124.838 120.400 -0.018 0.000 2.325 271 D HA 0.055 4.696 4.640 0.003 0.000 0.251 271 D C 1.061 177.350 176.300 -0.018 0.000 1.196 271 D CA -0.048 53.943 54.000 -0.015 0.000 0.866 271 D CB 0.501 41.292 40.800 -0.016 0.000 1.101 271 D HN 0.478 nan 8.370 nan 0.000 0.476 272 I N 3.370 123.933 120.570 -0.013 0.000 2.118 272 I HA -0.311 3.861 4.170 0.003 0.000 0.241 272 I C 2.086 178.189 176.117 -0.024 0.000 1.070 272 I CA 1.202 62.493 61.300 -0.015 0.000 1.327 272 I CB -0.395 37.602 38.000 -0.006 0.000 1.034 272 I HN 0.540 nan 8.210 nan 0.000 0.405 273 N N 0.373 119.060 118.700 -0.023 0.000 2.149 273 N HA -0.170 4.571 4.740 0.003 0.000 0.188 273 N C 1.810 177.302 175.510 -0.031 0.000 1.019 273 N CA 1.734 54.766 53.050 -0.029 0.000 0.857 273 N CB 0.078 38.550 38.487 -0.025 0.000 0.997 273 N HN 0.204 nan 8.380 nan 0.000 0.426 274 S N -0.214 115.470 115.700 -0.027 0.000 2.383 274 S HA -0.029 4.443 4.470 0.003 0.000 0.227 274 S C 2.064 176.644 174.600 -0.034 0.000 1.026 274 S CA 0.870 59.053 58.200 -0.028 0.000 0.981 274 S CB -0.493 62.691 63.200 -0.025 0.000 0.818 274 S HN 0.575 nan 8.310 nan 0.000 0.472 275 A N 1.562 124.360 122.820 -0.038 0.000 1.902 275 A HA -0.042 4.279 4.320 0.003 0.000 0.217 275 A C 2.093 179.646 177.584 -0.050 0.000 1.181 275 A CA 1.189 53.198 52.037 -0.046 0.000 0.623 275 A CB -0.687 18.284 19.000 -0.048 0.000 0.818 275 A HN 0.468 nan 8.150 nan 0.000 0.443 276 I N -0.248 120.291 120.570 -0.051 0.000 2.202 276 I HA -0.211 3.961 4.170 0.003 0.000 0.242 276 I C 1.765 177.839 176.117 -0.071 0.000 1.091 276 I CA 1.430 62.690 61.300 -0.066 0.000 1.368 276 I CB -0.354 37.608 38.000 -0.064 0.000 1.058 276 I HN 0.234 nan 8.210 nan 0.000 0.410 277 D N 0.307 120.676 120.400 -0.052 0.000 2.178 277 D HA -0.197 4.444 4.640 0.003 0.000 0.201 277 D C 2.157 178.438 176.300 -0.030 0.000 0.980 277 D CA 0.949 54.925 54.000 -0.039 0.000 0.842 277 D CB -0.249 40.535 40.800 -0.027 0.000 0.948 277 D HN 0.264 nan 8.370 nan 0.000 0.472 278 R N 0.344 120.824 120.500 -0.032 0.000 2.066 278 R HA -0.032 4.310 4.340 0.003 0.000 0.232 278 R C 2.397 178.687 176.300 -0.016 0.000 1.131 278 R CA 0.710 56.797 56.100 -0.022 0.000 0.955 278 R CB -0.238 30.046 30.300 -0.028 0.000 0.851 278 R HN 0.105 nan 8.270 nan 0.000 0.432 279 I N 0.678 121.223 120.570 -0.042 0.000 2.179 279 I HA -0.285 3.887 4.170 0.003 0.000 0.242 279 I C 1.865 177.930 176.117 -0.087 0.000 1.088 279 I CA 0.770 62.042 61.300 -0.047 0.000 1.357 279 I CB -0.161 37.786 38.000 -0.087 0.000 1.051 279 I HN 0.226 nan 8.210 nan 0.000 0.409 280 L N 0.606 121.732 121.223 -0.160 0.000 2.275 280 L HA -0.189 4.153 4.340 0.003 0.000 0.215 280 L C 2.392 179.303 176.870 0.068 0.000 1.119 280 L CA 1.791 56.513 54.840 -0.197 0.000 0.790 280 L CB -1.090 40.892 42.059 -0.128 0.000 0.919 280 L HN 0.464 nan 8.230 nan 0.000 0.443 281 Q N -1.394 118.450 119.800 0.073 0.000 2.376 281 Q HA 0.050 4.391 4.340 0.003 0.000 0.206 281 Q C 0.834 176.915 176.000 0.135 0.000 0.921 281 Q CA 0.154 56.016 55.803 0.100 0.000 0.911 281 Q CB -0.300 28.471 28.738 0.055 0.000 1.032 281 Q HN 0.368 nan 8.270 nan 0.000 0.510 282 E N 0.000 120.293 120.200 0.155 0.000 2.725 282 E HA 0.000 4.352 4.350 0.003 0.000 0.291 282 E CA 0.000 56.484 56.400 0.141 0.000 0.976 282 E CB 0.000 29.782 29.700 0.137 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440