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 2v9c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILAVHASP RGERSQSRRL AEVFLAAYRE AHPQARVARR EVGRVPLPAV DATA SEQUENCE TEAFVAAAFH PQPEQRSLAM QADLALSDQL VGELFDSDLL VISTPMYNFS DATA SEQUENCE VPSGLKAWID QIVRLGVTFD FVLDXXVAQY RPLLRGKRAL IVTSRGGHGF DATA SEQUENCE GPGGENQAMN HADPWLRTAL GFIGIDEVTV VAAEGXXXXX XSFEDSCDEA DATA SEQUENCE EQRLLALARS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.032 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 R N 2.745 123.252 120.500 0.011 0.000 2.357 3 R HA 0.590 4.927 4.340 -0.005 0.000 0.296 3 R C -0.426 175.852 176.300 -0.036 0.000 1.052 3 R CA -0.283 55.819 56.100 0.005 0.000 0.988 3 R CB 0.898 31.209 30.300 0.018 0.000 1.025 3 R HN 0.468 nan 8.270 nan 0.000 0.469 4 I N 3.327 123.867 120.570 -0.051 0.000 2.441 4 I HA 0.245 4.412 4.170 -0.005 0.000 0.295 4 I C -0.820 175.264 176.117 -0.055 0.000 0.994 4 I CA -1.125 60.122 61.300 -0.088 0.000 1.144 4 I CB 1.821 39.727 38.000 -0.156 0.000 1.314 4 I HN 0.283 nan 8.210 nan 0.000 0.445 5 L N 6.715 127.900 121.223 -0.063 0.000 2.319 5 L HA 0.733 5.070 4.340 -0.005 0.000 0.281 5 L C -0.394 176.394 176.870 -0.138 0.000 1.005 5 L CA -0.249 54.553 54.840 -0.063 0.000 0.828 5 L CB 1.248 43.301 42.059 -0.009 0.000 1.227 5 L HN 0.648 nan 8.230 nan 0.000 0.415 6 A N 5.407 128.116 122.820 -0.185 0.000 2.258 6 A HA 0.710 5.027 4.320 -0.005 0.000 0.316 6 A C -0.995 176.299 177.584 -0.482 0.000 1.279 6 A CA -0.509 51.327 52.037 -0.335 0.000 0.876 6 A CB 0.886 19.692 19.000 -0.325 0.000 1.170 6 A HN 0.505 nan 8.150 nan 0.000 0.520 7 V N 5.167 124.747 119.914 -0.557 0.000 2.347 7 V HA 0.283 4.400 4.120 -0.005 0.000 0.280 7 V C -0.507 175.263 176.094 -0.541 0.000 1.021 7 V CA -0.531 61.401 62.300 -0.613 0.000 0.847 7 V CB 0.857 32.138 31.823 -0.903 0.000 0.990 7 V HN 0.841 nan 8.190 nan 0.000 0.444 8 H N 4.036 122.969 119.070 -0.229 0.000 2.519 8 H HA 0.508 5.061 4.556 -0.005 0.000 0.316 8 H C 0.572 175.803 175.328 -0.163 0.000 1.065 8 H CA -0.178 55.772 56.048 -0.164 0.000 1.264 8 H CB 2.029 31.726 29.762 -0.109 0.000 1.413 8 H HN 0.679 nan 8.280 nan 0.000 0.465 9 A N 3.066 125.863 122.820 -0.038 0.000 2.343 9 A HA 0.043 4.360 4.320 -0.005 0.000 0.223 9 A C 1.236 178.754 177.584 -0.111 0.000 1.214 9 A CA -0.039 51.946 52.037 -0.086 0.000 0.900 9 A CB 0.390 19.323 19.000 -0.111 0.000 0.942 9 A HN 0.482 nan 8.150 nan 0.000 0.507 10 S N 0.841 116.484 115.700 -0.095 0.000 2.565 10 S HA 0.345 4.812 4.470 -0.005 0.000 0.276 10 S C -1.478 173.091 174.600 -0.052 0.000 1.326 10 S CA -1.216 56.915 58.200 -0.115 0.000 1.045 10 S CB 0.877 64.025 63.200 -0.086 0.000 0.918 10 S HN 0.225 nan 8.310 nan 0.000 0.505 11 P HA 0.059 nan 4.420 nan 0.000 0.240 11 P C -0.088 177.223 177.300 0.018 0.000 1.190 11 P CA 0.368 63.482 63.100 0.024 0.000 0.781 11 P CB 0.188 31.936 31.700 0.080 0.000 0.931 12 R N -0.111 120.397 120.500 0.014 0.000 2.500 12 R HA 0.452 4.789 4.340 -0.005 0.000 0.275 12 R C 1.351 177.637 176.300 -0.022 0.000 1.051 12 R CA -0.086 56.017 56.100 0.005 0.000 1.088 12 R CB 0.671 30.981 30.300 0.017 0.000 1.063 12 R HN 0.023 nan 8.270 nan 0.000 0.511 13 G N 0.625 109.411 108.800 -0.023 0.000 2.992 13 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.201 13 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.201 13 G C 0.640 175.516 174.900 -0.040 0.000 2.057 13 G CA -0.152 44.924 45.100 -0.040 0.000 0.800 13 G HN 0.470 nan 8.290 nan 0.000 0.700 14 E N 0.635 120.818 120.200 -0.027 0.000 2.147 14 E HA -0.136 4.211 4.350 -0.005 0.000 0.199 14 E C 2.456 179.051 176.600 -0.009 0.000 1.005 14 E CA 0.869 57.257 56.400 -0.019 0.000 0.810 14 E CB -0.162 29.532 29.700 -0.010 0.000 0.736 14 E HN 0.310 nan 8.360 nan 0.000 0.460 15 R N 0.353 120.851 120.500 -0.003 0.000 2.313 15 R HA 0.086 4.423 4.340 -0.005 0.000 0.199 15 R C 0.772 177.082 176.300 0.017 0.000 0.958 15 R CA 0.045 56.152 56.100 0.010 0.000 1.047 15 R CB 0.236 30.542 30.300 0.010 0.000 0.955 15 R HN -0.124 nan 8.270 nan 0.000 0.481 16 S N 0.525 116.225 115.700 0.000 0.000 2.481 16 S HA 0.020 4.487 4.470 -0.005 0.000 0.276 16 S C 0.963 175.572 174.600 0.014 0.000 1.247 16 S CA -0.595 57.606 58.200 0.001 0.000 1.053 16 S CB 0.878 64.058 63.200 -0.033 0.000 0.925 16 S HN 0.135 nan 8.310 nan 0.000 0.491 17 Q N 3.227 123.060 119.800 0.054 0.000 2.096 17 Q HA -0.049 4.288 4.340 -0.005 0.000 0.197 17 Q C 2.486 178.510 176.000 0.038 0.000 0.964 17 Q CA 1.753 57.601 55.803 0.074 0.000 0.838 17 Q CB -0.914 27.932 28.738 0.180 0.000 0.906 17 Q HN 0.942 nan 8.270 nan 0.000 0.444 18 S N 0.511 116.228 115.700 0.029 0.000 2.382 18 S HA -0.151 4.317 4.470 -0.005 0.000 0.228 18 S C 1.997 176.602 174.600 0.008 0.000 1.027 18 S CA 1.076 59.283 58.200 0.011 0.000 0.991 18 S CB -0.173 63.023 63.200 -0.007 0.000 0.823 18 S HN 0.266 nan 8.310 nan 0.000 0.469 19 R N 1.197 121.678 120.500 -0.031 0.000 2.073 19 R HA 0.066 4.403 4.340 -0.005 0.000 0.229 19 R C 2.769 179.022 176.300 -0.078 0.000 1.120 19 R CA 1.084 57.113 56.100 -0.119 0.000 0.967 19 R CB -0.268 29.892 30.300 -0.234 0.000 0.862 19 R HN 0.514 nan 8.270 nan 0.000 0.436 20 R N 0.527 121.004 120.500 -0.039 0.000 2.073 20 R HA -0.096 4.241 4.340 -0.005 0.000 0.234 20 R C 2.314 178.626 176.300 0.020 0.000 1.134 20 R CA 1.447 57.540 56.100 -0.012 0.000 0.952 20 R CB -0.307 29.992 30.300 -0.001 0.000 0.850 20 R HN 0.244 nan 8.270 nan 0.000 0.433 21 L N 0.190 121.427 121.223 0.023 0.000 2.083 21 L HA -0.136 4.201 4.340 -0.005 0.000 0.209 21 L C 2.642 179.559 176.870 0.079 0.000 1.083 21 L CA 1.323 56.185 54.840 0.038 0.000 0.752 21 L CB -0.449 41.618 42.059 0.014 0.000 0.899 21 L HN 0.340 nan 8.230 nan 0.000 0.433 22 A N -0.854 122.017 122.820 0.085 0.000 1.970 22 A HA -0.113 4.205 4.320 -0.005 0.000 0.216 22 A C 2.177 179.887 177.584 0.209 0.000 1.170 22 A CA 0.933 53.051 52.037 0.135 0.000 0.645 22 A CB -0.184 18.905 19.000 0.147 0.000 0.816 22 A HN 0.258 nan 8.150 nan 0.000 0.447 23 E N -0.065 120.225 120.200 0.150 0.000 2.208 23 E HA -0.066 4.281 4.350 -0.005 0.000 0.193 23 E C 2.110 178.779 176.600 0.116 0.000 0.988 23 E CA 0.828 57.303 56.400 0.126 0.000 0.828 23 E CB -0.397 29.332 29.700 0.048 0.000 0.763 23 E HN 0.362 nan 8.360 nan 0.000 0.478 24 V N 0.962 120.945 119.914 0.113 0.000 2.295 24 V HA -0.231 3.887 4.120 -0.005 0.000 0.246 24 V C 2.120 178.294 176.094 0.135 0.000 1.049 24 V CA 1.742 64.101 62.300 0.099 0.000 1.024 24 V CB -0.551 31.324 31.823 0.086 0.000 0.648 24 V HN 0.206 nan 8.190 nan 0.000 0.447 25 F N 0.179 120.156 119.950 0.044 0.000 2.134 25 F HA -0.173 4.351 4.527 -0.004 0.000 0.299 25 F C 1.983 177.837 175.800 0.090 0.000 1.097 25 F CA 1.720 59.755 58.000 0.060 0.000 1.264 25 F CB -0.125 38.894 39.000 0.032 0.000 1.001 25 F HN 0.046 nan 8.300 nan 0.000 0.479 26 L N -0.193 121.144 121.223 0.189 0.000 2.109 26 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 26 L C 2.794 179.694 176.870 0.050 0.000 1.086 26 L CA 0.939 55.840 54.840 0.102 0.000 0.760 26 L CB -1.107 41.052 42.059 0.167 0.000 0.910 26 L HN 0.243 nan 8.230 nan 0.000 0.437 27 A N 0.190 123.038 122.820 0.047 0.000 1.873 27 A HA -0.127 4.190 4.320 -0.005 0.000 0.215 27 A C 2.565 180.150 177.584 0.002 0.000 1.186 27 A CA 1.583 53.638 52.037 0.031 0.000 0.616 27 A CB -0.769 18.249 19.000 0.029 0.000 0.823 27 A HN 0.354 nan 8.150 nan 0.000 0.442 28 A N -1.381 121.421 122.820 -0.031 0.000 1.892 28 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 28 A C 2.180 179.717 177.584 -0.079 0.000 1.188 28 A CA 1.841 53.839 52.037 -0.065 0.000 0.631 28 A CB -0.992 17.960 19.000 -0.081 0.000 0.822 28 A HN 0.752 nan 8.150 nan 0.000 0.447 29 Y N -0.045 120.088 120.300 -0.278 0.000 2.274 29 Y HA -0.176 4.371 4.550 -0.004 0.000 0.290 29 Y C 2.586 178.505 175.900 0.032 0.000 1.145 29 Y CA 1.950 59.940 58.100 -0.182 0.000 1.203 29 Y CB -0.127 38.080 38.460 -0.422 0.000 0.984 29 Y HN 0.201 nan 8.280 nan 0.000 0.533 30 R N 0.199 120.775 120.500 0.127 0.000 2.115 30 R HA -0.147 4.190 4.340 -0.005 0.000 0.230 30 R C 2.061 178.357 176.300 -0.007 0.000 1.111 30 R CA 1.550 57.704 56.100 0.090 0.000 0.976 30 R CB -0.141 30.209 30.300 0.082 0.000 0.870 30 R HN 0.523 nan 8.270 nan 0.000 0.445 31 E N -0.223 119.949 120.200 -0.047 0.000 2.106 31 E HA -0.140 4.208 4.350 -0.005 0.000 0.192 31 E C 1.802 178.303 176.600 -0.165 0.000 0.984 31 E CA 1.131 57.482 56.400 -0.083 0.000 0.806 31 E CB 0.026 29.681 29.700 -0.075 0.000 0.750 31 E HN 0.312 nan 8.360 nan 0.000 0.458 32 A N 0.645 123.305 122.820 -0.266 0.000 2.016 32 A HA -0.080 4.237 4.320 -0.005 0.000 0.217 32 A C 0.340 177.442 177.584 -0.803 0.000 1.162 32 A CA 0.951 52.656 52.037 -0.554 0.000 0.662 32 A CB -0.206 18.369 19.000 -0.709 0.000 0.812 32 A HN 0.218 nan 8.150 nan 0.000 0.450 33 H N -1.508 117.388 119.070 -0.290 0.000 2.380 33 H HA 0.314 4.867 4.556 -0.005 0.000 0.231 33 H C -2.288 172.985 175.328 -0.092 0.000 1.415 33 H CA -1.900 54.018 56.048 -0.216 0.000 1.433 33 H CB 0.252 29.814 29.762 -0.333 0.000 1.544 33 H HN 0.200 nan 8.280 nan 0.000 0.503 34 P HA -0.192 nan 4.420 nan 0.000 0.220 34 P C 0.895 178.217 177.300 0.037 0.000 1.144 34 P CA 1.248 64.355 63.100 0.011 0.000 0.800 34 P CB 0.480 32.170 31.700 -0.016 0.000 0.772 35 Q N -1.182 118.648 119.800 0.050 0.000 2.392 35 Q HA 0.288 4.625 4.340 -0.005 0.000 0.203 35 Q C 0.789 176.832 176.000 0.072 0.000 0.917 35 Q CA -0.167 55.667 55.803 0.052 0.000 0.939 35 Q CB -0.036 28.727 28.738 0.042 0.000 1.063 35 Q HN 0.153 nan 8.270 nan 0.000 0.516 36 A N 1.135 124.020 122.820 0.107 0.000 2.407 36 A HA 0.284 4.602 4.320 -0.005 0.000 0.248 36 A C -0.276 177.369 177.584 0.101 0.000 1.082 36 A CA -0.123 51.991 52.037 0.129 0.000 0.785 36 A CB 0.364 19.505 19.000 0.234 0.000 1.020 36 A HN 0.215 nan 8.150 nan 0.000 0.489 37 R N 0.788 121.335 120.500 0.078 0.000 2.312 37 R HA 0.508 4.846 4.340 -0.005 0.000 0.311 37 R C -1.380 174.946 176.300 0.044 0.000 1.004 37 R CA -0.471 55.662 56.100 0.056 0.000 0.902 37 R CB 1.605 31.931 30.300 0.043 0.000 1.073 37 R HN 0.426 nan 8.270 nan 0.000 0.457 38 V N 2.690 122.628 119.914 0.040 0.000 2.407 38 V HA 0.476 4.594 4.120 -0.005 0.000 0.291 38 V C -0.204 175.902 176.094 0.019 0.000 1.018 38 V CA -0.771 61.542 62.300 0.023 0.000 0.842 38 V CB 1.524 33.369 31.823 0.037 0.000 0.996 38 V HN 0.907 nan 8.190 nan 0.000 0.426 39 A N 5.949 128.772 122.820 0.005 0.000 2.312 39 A HA 0.869 5.187 4.320 -0.005 0.000 0.326 39 A C -0.116 177.457 177.584 -0.018 0.000 1.172 39 A CA -0.703 51.338 52.037 0.007 0.000 0.821 39 A CB 0.928 19.938 19.000 0.017 0.000 1.166 39 A HN 0.812 nan 8.150 nan 0.000 0.493 40 R N 0.499 120.995 120.500 -0.008 0.000 2.562 40 R HA 0.591 4.929 4.340 -0.005 0.000 0.298 40 R C -0.765 175.516 176.300 -0.032 0.000 0.961 40 R CA -0.863 55.217 56.100 -0.033 0.000 0.881 40 R CB 1.922 32.241 30.300 0.032 0.000 1.159 40 R HN 0.631 nan 8.270 nan 0.000 0.450 41 R N 1.947 122.389 120.500 -0.096 0.000 2.435 41 R HA 0.168 4.505 4.340 -0.005 0.000 0.308 41 R C -1.250 174.984 176.300 -0.109 0.000 0.975 41 R CA -0.715 55.337 56.100 -0.081 0.000 0.867 41 R CB 0.980 31.227 30.300 -0.090 0.000 1.171 41 R HN 0.439 nan 8.270 nan 0.000 0.470 42 E N 3.099 123.283 120.200 -0.027 0.000 2.223 42 E HA 0.177 4.525 4.350 -0.005 0.000 0.282 42 E C 0.074 176.660 176.600 -0.023 0.000 1.046 42 E CA -0.046 56.350 56.400 -0.006 0.000 0.857 42 E CB 1.144 30.860 29.700 0.026 0.000 1.055 42 E HN 0.442 nan 8.360 nan 0.000 0.409 43 V N 1.724 121.610 119.914 -0.048 0.000 3.398 43 V HA 0.522 4.639 4.120 -0.005 0.000 0.298 43 V C 0.830 176.919 176.094 -0.008 0.000 1.496 43 V CA 0.705 62.989 62.300 -0.025 0.000 1.044 43 V CB 0.728 32.513 31.823 -0.063 0.000 0.880 43 V HN 0.526 nan 8.190 nan 0.000 0.443 44 G N 0.725 109.519 108.800 -0.011 0.000 2.742 44 G HA2 0.140 4.098 3.960 -0.005 0.000 0.204 44 G HA3 0.140 4.098 3.960 -0.005 0.000 0.204 44 G C 1.466 176.370 174.900 0.007 0.000 1.126 44 G CA 0.045 45.139 45.100 -0.010 0.000 0.829 44 G HN 0.378 nan 8.290 nan 0.000 0.574 45 R N -0.550 119.954 120.500 0.007 0.000 2.317 45 R HA 0.375 4.713 4.340 -0.005 0.000 0.208 45 R C -0.543 175.766 176.300 0.016 0.000 0.914 45 R CA 0.026 56.132 56.100 0.010 0.000 1.060 45 R CB 0.739 31.041 30.300 0.002 0.000 1.015 45 R HN 0.169 nan 8.270 nan 0.000 0.498 46 V N 2.284 122.210 119.914 0.020 0.000 2.760 46 V HA 0.313 4.430 4.120 -0.005 0.000 0.309 46 V C -2.354 173.759 176.094 0.031 0.000 1.077 46 V CA -2.164 60.151 62.300 0.025 0.000 0.910 46 V CB 2.691 34.531 31.823 0.027 0.000 1.008 46 V HN 0.003 nan 8.190 nan 0.000 0.424 47 P HA 0.371 nan 4.420 nan 0.000 0.279 47 P C -1.206 176.121 177.300 0.045 0.000 1.239 47 P CA -0.361 62.760 63.100 0.035 0.000 0.789 47 P CB 1.426 33.144 31.700 0.029 0.000 0.933 48 L N 5.764 127.019 121.223 0.052 0.000 2.349 48 L HA 0.462 4.799 4.340 -0.005 0.000 0.278 48 L C -2.291 174.607 176.870 0.047 0.000 0.996 48 L CA -2.251 52.630 54.840 0.067 0.000 0.825 48 L CB 1.334 43.455 42.059 0.103 0.000 1.243 48 L HN 0.238 nan 8.230 nan 0.000 0.412 49 P HA 0.138 nan 4.420 nan 0.000 0.264 49 P C -0.737 176.553 177.300 -0.017 0.000 1.183 49 P CA -0.071 63.040 63.100 0.018 0.000 0.763 49 P CB 0.530 32.248 31.700 0.030 0.000 0.807 50 A N 3.360 126.162 122.820 -0.028 0.000 2.304 50 A HA 0.291 4.608 4.320 -0.005 0.000 0.271 50 A C 0.092 177.604 177.584 -0.120 0.000 1.091 50 A CA -0.639 51.358 52.037 -0.066 0.000 0.812 50 A CB 0.348 19.324 19.000 -0.040 0.000 1.056 50 A HN 0.391 nan 8.150 nan 0.000 0.489 51 V N 2.177 121.966 119.914 -0.208 0.000 2.540 51 V HA 0.236 4.354 4.120 -0.005 0.000 0.297 51 V C 1.157 177.211 176.094 -0.066 0.000 1.024 51 V CA 0.857 62.976 62.300 -0.301 0.000 1.105 51 V CB 0.167 31.775 31.823 -0.359 0.000 0.938 51 V HN 1.133 nan 8.190 nan 0.000 0.482 52 T N 1.104 115.686 114.554 0.047 0.000 2.910 52 T HA 0.356 4.704 4.350 -0.005 0.000 0.279 52 T C 0.988 175.780 174.700 0.155 0.000 0.989 52 T CA -0.319 61.839 62.100 0.096 0.000 0.968 52 T CB 1.424 70.355 68.868 0.105 0.000 1.135 52 T HN 0.634 nan 8.240 nan 0.000 0.562 53 E N 0.072 120.341 120.200 0.115 0.000 2.106 53 E HA -0.073 4.274 4.350 -0.005 0.000 0.192 53 E C 2.259 178.946 176.600 0.146 0.000 0.984 53 E CA 1.059 57.529 56.400 0.116 0.000 0.806 53 E CB -0.563 29.182 29.700 0.074 0.000 0.750 53 E HN 0.747 nan 8.360 nan 0.000 0.458 54 A N 0.351 123.256 122.820 0.141 0.000 1.969 54 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 54 A C 1.972 179.658 177.584 0.170 0.000 1.169 54 A CA 1.090 53.206 52.037 0.131 0.000 0.635 54 A CB -0.791 18.272 19.000 0.106 0.000 0.810 54 A HN 0.536 nan 8.150 nan 0.000 0.445 55 F N 0.545 120.543 119.950 0.079 0.000 2.146 55 F HA -0.130 4.395 4.527 -0.004 0.000 0.298 55 F C 2.094 177.986 175.800 0.153 0.000 1.096 55 F CA 1.794 59.849 58.000 0.092 0.000 1.275 55 F CB -0.017 39.032 39.000 0.082 0.000 1.008 55 F HN 0.033 nan 8.300 nan 0.000 0.480 56 V N 0.677 120.863 119.914 0.453 0.000 2.343 56 V HA -0.294 3.823 4.120 -0.005 0.000 0.247 56 V C 2.739 179.024 176.094 0.317 0.000 1.051 56 V CA 1.703 64.264 62.300 0.436 0.000 1.036 56 V CB -1.578 30.417 31.823 0.286 0.000 0.654 56 V HN 0.485 nan 8.190 nan 0.000 0.451 57 A N -0.033 122.903 122.820 0.193 0.000 1.902 57 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 57 A C 2.385 180.066 177.584 0.162 0.000 1.181 57 A CA 2.096 54.229 52.037 0.161 0.000 0.623 57 A CB -0.651 18.423 19.000 0.124 0.000 0.818 57 A HN 0.557 nan 8.150 nan 0.000 0.443 58 A N -0.415 122.441 122.820 0.061 0.000 1.874 58 A HA 0.336 4.653 4.320 -0.005 0.000 0.214 58 A C 2.447 179.961 177.584 -0.117 0.000 1.189 58 A CA 1.596 53.614 52.037 -0.031 0.000 0.615 58 A CB -0.923 18.005 19.000 -0.120 0.000 0.830 58 A HN 1.009 nan 8.150 nan 0.000 0.443 59 A N -1.587 121.065 122.820 -0.280 0.000 2.067 59 A HA 0.147 4.465 4.320 -0.005 0.000 0.219 59 A C 1.273 178.564 177.584 -0.488 0.000 1.158 59 A CA 1.027 52.769 52.037 -0.493 0.000 0.661 59 A CB -0.533 17.985 19.000 -0.804 0.000 0.801 59 A HN 0.484 nan 8.150 nan 0.000 0.452 60 F N -1.329 118.632 119.950 0.019 0.000 2.698 60 F HA 0.220 4.745 4.527 -0.005 0.000 0.304 60 F C 0.798 176.650 175.800 0.087 0.000 1.108 60 F CA -0.746 57.300 58.000 0.077 0.000 1.263 60 F CB -0.010 39.047 39.000 0.095 0.000 1.013 60 F HN 0.231 nan 8.300 nan 0.000 0.532 61 H N 4.293 123.417 119.070 0.090 0.000 3.001 61 H HA 0.017 4.570 4.556 -0.005 0.000 0.334 61 H C -1.474 173.889 175.328 0.058 0.000 1.034 61 H CA -0.663 55.420 56.048 0.058 0.000 1.420 61 H CB 1.527 31.291 29.762 0.002 0.000 1.405 61 H HN 0.027 nan 8.280 nan 0.000 0.593 62 P HA -0.060 nan 4.420 nan 0.000 0.220 62 P C -0.301 177.049 177.300 0.084 0.000 1.152 62 P CA 0.990 64.096 63.100 0.009 0.000 0.812 62 P CB 0.570 32.229 31.700 -0.068 0.000 0.792 63 Q N 0.038 119.972 119.800 0.223 0.000 2.700 63 Q HA 0.225 4.562 4.340 -0.005 0.000 0.249 63 Q C -1.884 174.269 176.000 0.255 0.000 1.033 63 Q CA -1.882 54.049 55.803 0.214 0.000 0.804 63 Q CB 1.364 30.204 28.738 0.170 0.000 1.164 63 Q HN 0.096 nan 8.270 nan 0.000 0.500 64 P HA -0.283 nan 4.420 nan 0.000 0.216 64 P C 0.787 178.027 177.300 -0.100 0.000 1.154 64 P CA 1.459 64.543 63.100 -0.027 0.000 0.865 64 P CB 0.318 31.992 31.700 -0.044 0.000 0.789 65 E N 0.634 120.801 120.200 -0.055 0.000 2.267 65 E HA -0.215 4.132 4.350 -0.005 0.000 0.197 65 E C 1.431 177.984 176.600 -0.078 0.000 0.998 65 E CA 1.091 57.454 56.400 -0.063 0.000 0.830 65 E CB -1.092 28.586 29.700 -0.037 0.000 0.751 65 E HN 0.499 nan 8.360 nan 0.000 0.491 66 Q N 0.781 120.531 119.800 -0.083 0.000 2.320 66 Q HA 0.157 4.495 4.340 -0.005 0.000 0.201 66 Q C 0.214 176.081 176.000 -0.222 0.000 0.910 66 Q CA -0.185 55.567 55.803 -0.085 0.000 0.946 66 Q CB 0.224 28.987 28.738 0.042 0.000 1.062 66 Q HN 0.159 nan 8.270 nan 0.000 0.503 67 R N 1.790 122.082 120.500 -0.347 0.000 2.590 67 R HA 0.074 4.411 4.340 -0.005 0.000 0.274 67 R C 0.585 176.775 176.300 -0.183 0.000 1.061 67 R CA 0.023 55.896 56.100 -0.377 0.000 1.081 67 R CB 0.554 30.655 30.300 -0.331 0.000 0.984 67 R HN 0.145 nan 8.270 nan 0.000 0.448 68 S N 2.205 117.826 115.700 -0.133 0.000 2.617 68 S HA 0.044 4.511 4.470 -0.005 0.000 0.259 68 S C 1.208 175.769 174.600 -0.065 0.000 1.301 68 S CA -0.814 57.343 58.200 -0.072 0.000 0.984 68 S CB 0.585 63.762 63.200 -0.040 0.000 0.954 68 S HN 0.420 nan 8.310 nan 0.000 0.572 69 L N 1.118 122.315 121.223 -0.043 0.000 2.083 69 L HA 0.030 4.368 4.340 -0.005 0.000 0.209 69 L C 2.872 179.725 176.870 -0.028 0.000 1.083 69 L CA 2.062 56.881 54.840 -0.035 0.000 0.752 69 L CB -2.149 39.896 42.059 -0.023 0.000 0.899 69 L HN 0.974 nan 8.230 nan 0.000 0.433 70 A N -1.159 121.648 122.820 -0.021 0.000 1.902 70 A HA -0.238 4.079 4.320 -0.005 0.000 0.217 70 A C 2.318 179.893 177.584 -0.015 0.000 1.181 70 A CA 1.928 53.959 52.037 -0.010 0.000 0.623 70 A CB -0.427 18.572 19.000 -0.001 0.000 0.818 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 M N -1.143 118.438 119.600 -0.033 0.000 2.159 71 M HA -0.221 4.256 4.480 -0.005 0.000 0.263 71 M C 2.423 178.685 176.300 -0.063 0.000 1.063 71 M CA 1.658 56.929 55.300 -0.048 0.000 1.110 71 M CB -0.449 32.099 32.600 -0.086 0.000 1.374 71 M HN 0.509 nan 8.290 nan 0.000 0.411 72 Q N -0.050 119.710 119.800 -0.067 0.000 2.119 72 Q HA -0.102 4.235 4.340 -0.005 0.000 0.201 72 Q C 2.201 178.178 176.000 -0.038 0.000 0.972 72 Q CA 1.558 57.321 55.803 -0.066 0.000 0.847 72 Q CB -0.242 28.458 28.738 -0.063 0.000 0.903 72 Q HN 0.573 nan 8.270 nan 0.000 0.433 73 A N 1.308 124.116 122.820 -0.020 0.000 1.972 73 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 73 A C 1.458 179.053 177.584 0.019 0.000 1.169 73 A CA 1.693 53.730 52.037 0.001 0.000 0.635 73 A CB -0.328 18.675 19.000 0.006 0.000 0.810 73 A HN 0.243 nan 8.150 nan 0.000 0.446 74 D N -0.406 120.004 120.400 0.016 0.000 2.264 74 D HA -0.026 4.612 4.640 -0.005 0.000 0.208 74 D C 1.400 177.737 176.300 0.062 0.000 0.966 74 D CA 0.830 54.860 54.000 0.050 0.000 0.864 74 D CB -0.041 40.784 40.800 0.042 0.000 0.933 74 D HN 0.472 nan 8.370 nan 0.000 0.499 75 L N -0.113 121.107 121.223 -0.006 0.000 2.693 75 L HA 0.289 4.626 4.340 -0.005 0.000 0.235 75 L C 2.092 178.970 176.870 0.014 0.000 1.127 75 L CA -0.130 54.693 54.840 -0.029 0.000 0.914 75 L CB 0.259 42.235 42.059 -0.138 0.000 1.193 75 L HN -0.120 nan 8.230 nan 0.000 0.502 76 A N 0.795 123.630 122.820 0.025 0.000 1.877 76 A HA -0.235 4.082 4.320 -0.005 0.000 0.216 76 A C 2.146 179.759 177.584 0.048 0.000 1.186 76 A CA 1.743 53.795 52.037 0.025 0.000 0.620 76 A CB -0.487 18.526 19.000 0.022 0.000 0.822 76 A HN 0.326 nan 8.150 nan 0.000 0.443 77 L N -0.033 121.234 121.223 0.074 0.000 2.017 77 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 77 L C 2.591 179.518 176.870 0.095 0.000 1.073 77 L CA 2.722 57.614 54.840 0.086 0.000 0.745 77 L CB -0.903 41.214 42.059 0.097 0.000 0.894 77 L HN 0.369 nan 8.230 nan 0.000 0.432 78 S N -0.730 115.043 115.700 0.122 0.000 2.365 78 S HA -0.241 4.226 4.470 -0.005 0.000 0.225 78 S C 1.762 176.399 174.600 0.063 0.000 1.039 78 S CA 1.735 60.008 58.200 0.122 0.000 1.033 78 S CB -0.553 62.785 63.200 0.231 0.000 0.887 78 S HN 0.634 nan 8.310 nan 0.000 0.447 79 D N 0.784 121.205 120.400 0.036 0.000 2.123 79 D HA -0.140 4.497 4.640 -0.005 0.000 0.196 79 D C 2.070 178.386 176.300 0.027 0.000 0.992 79 D CA 1.318 55.322 54.000 0.006 0.000 0.833 79 D CB -0.672 40.116 40.800 -0.020 0.000 0.954 79 D HN 0.664 nan 8.370 nan 0.000 0.455 80 Q N 0.174 120.000 119.800 0.045 0.000 2.096 80 Q HA -0.137 4.201 4.340 -0.005 0.000 0.204 80 Q C 2.341 178.397 176.000 0.093 0.000 0.982 80 Q CA 1.011 56.850 55.803 0.061 0.000 0.850 80 Q CB -0.104 28.673 28.738 0.065 0.000 0.901 80 Q HN 0.281 nan 8.270 nan 0.000 0.422 81 L N 0.164 121.451 121.223 0.106 0.000 2.027 81 L HA -0.142 4.195 4.340 -0.005 0.000 0.206 81 L C 2.636 179.579 176.870 0.122 0.000 1.074 81 L CA 1.202 56.131 54.840 0.148 0.000 0.745 81 L CB -0.729 41.397 42.059 0.111 0.000 0.898 81 L HN 0.314 nan 8.230 nan 0.000 0.433 82 V N -1.065 118.893 119.914 0.074 0.000 2.548 82 V HA -0.042 4.076 4.120 -0.005 0.000 0.249 82 V C 2.260 178.481 176.094 0.213 0.000 1.055 82 V CA 1.796 64.168 62.300 0.120 0.000 1.065 82 V CB -1.047 30.847 31.823 0.118 0.000 0.681 82 V HN 0.380 nan 8.190 nan 0.000 0.462 83 G N 0.020 108.901 108.800 0.135 0.000 2.440 83 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.218 83 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.218 83 G C 1.417 176.415 174.900 0.163 0.000 1.154 83 G CA 1.046 46.221 45.100 0.124 0.000 0.767 83 G HN 0.645 nan 8.290 nan 0.000 0.552 84 E N -0.507 119.784 120.200 0.152 0.000 2.110 84 E HA -0.070 4.277 4.350 -0.005 0.000 0.193 84 E C 2.362 179.055 176.600 0.154 0.000 0.988 84 E CA 0.469 56.956 56.400 0.145 0.000 0.804 84 E CB -0.113 29.680 29.700 0.155 0.000 0.745 84 E HN 0.314 nan 8.360 nan 0.000 0.458 85 L N -0.229 121.105 121.223 0.185 0.000 2.072 85 L HA -0.054 4.283 4.340 -0.005 0.000 0.205 85 L C 1.865 178.780 176.870 0.076 0.000 1.079 85 L CA 1.450 56.371 54.840 0.136 0.000 0.752 85 L CB -0.429 41.703 42.059 0.122 0.000 0.906 85 L HN 0.039 nan 8.230 nan 0.000 0.436 86 F N 0.218 120.187 119.950 0.033 0.000 2.216 86 F HA -0.213 4.311 4.527 -0.005 0.000 0.300 86 F C 1.947 177.758 175.800 0.018 0.000 1.085 86 F CA 1.509 59.520 58.000 0.018 0.000 1.326 86 F CB -0.211 38.794 39.000 0.009 0.000 1.027 86 F HN 0.182 nan 8.300 nan 0.000 0.497 87 D N -0.579 119.937 120.400 0.192 0.000 2.363 87 D HA -0.005 4.633 4.640 -0.005 0.000 0.226 87 D C 0.782 177.120 176.300 0.064 0.000 1.020 87 D CA 0.462 54.532 54.000 0.117 0.000 0.892 87 D CB -0.220 40.638 40.800 0.096 0.000 0.900 87 D HN 0.180 nan 8.370 nan 0.000 0.531 88 S N -0.659 115.066 115.700 0.041 0.000 2.638 88 S HA 0.341 4.808 4.470 -0.005 0.000 0.298 88 S C 0.423 175.013 174.600 -0.018 0.000 1.111 88 S CA -0.810 57.395 58.200 0.009 0.000 1.027 88 S CB 2.525 65.729 63.200 0.006 0.000 1.064 88 S HN -0.144 nan 8.310 nan 0.000 0.525 89 D N 0.005 120.391 120.400 -0.024 0.000 2.463 89 D HA 0.171 4.808 4.640 -0.005 0.000 0.237 89 D C -0.048 176.225 176.300 -0.045 0.000 1.013 89 D CA 0.371 54.352 54.000 -0.031 0.000 0.910 89 D CB 0.230 41.020 40.800 -0.017 0.000 1.080 89 D HN 0.397 nan 8.370 nan 0.000 0.498 90 L N 1.471 122.657 121.223 -0.061 0.000 2.381 90 L HA 0.419 4.756 4.340 -0.005 0.000 0.274 90 L C -1.631 175.187 176.870 -0.088 0.000 0.988 90 L CA -0.919 53.873 54.840 -0.080 0.000 0.824 90 L CB 2.177 44.172 42.059 -0.107 0.000 1.263 90 L HN -0.213 nan 8.230 nan 0.000 0.410 91 L N 6.370 127.542 121.223 -0.085 0.000 2.287 91 L HA 0.688 5.026 4.340 -0.005 0.000 0.287 91 L C -1.216 175.566 176.870 -0.148 0.000 1.022 91 L CA -0.191 54.596 54.840 -0.089 0.000 0.814 91 L CB 1.624 43.665 42.059 -0.029 0.000 1.217 91 L HN 0.423 nan 8.230 nan 0.000 0.420 92 V N 7.034 126.832 119.914 -0.192 0.000 2.384 92 V HA 0.483 4.600 4.120 -0.005 0.000 0.287 92 V C 0.040 175.971 176.094 -0.271 0.000 1.020 92 V CA -0.368 61.785 62.300 -0.246 0.000 0.850 92 V CB 1.452 33.124 31.823 -0.252 0.000 0.987 92 V HN 0.621 nan 8.190 nan 0.000 0.436 93 I N 4.518 124.945 120.570 -0.238 0.000 2.389 93 I HA 0.436 4.603 4.170 -0.005 0.000 0.288 93 I C 0.174 176.191 176.117 -0.167 0.000 0.999 93 I CA -0.190 60.966 61.300 -0.240 0.000 1.129 93 I CB 2.132 40.014 38.000 -0.197 0.000 1.288 93 I HN 0.685 nan 8.210 nan 0.000 0.444 94 S N 3.578 119.200 115.700 -0.130 0.000 2.451 94 S HA 0.759 5.226 4.470 -0.005 0.000 0.301 94 S C -0.404 174.167 174.600 -0.049 0.000 1.116 94 S CA -0.551 57.630 58.200 -0.031 0.000 1.093 94 S CB 1.901 65.178 63.200 0.129 0.000 1.017 94 S HN 0.667 nan 8.310 nan 0.000 0.482 95 T N 3.111 117.628 114.554 -0.061 0.000 2.942 95 T HA 0.635 4.983 4.350 -0.005 0.000 0.327 95 T C -3.290 171.344 174.700 -0.109 0.000 1.360 95 T CA -1.313 60.728 62.100 -0.100 0.000 1.055 95 T CB 1.934 70.752 68.868 -0.084 0.000 1.261 95 T HN 0.524 nan 8.240 nan 0.000 0.485 96 P HA 0.394 nan 4.420 nan 0.000 0.283 96 P C -0.922 176.266 177.300 -0.187 0.000 1.271 96 P CA -0.941 62.054 63.100 -0.174 0.000 0.841 96 P CB 0.906 32.458 31.700 -0.246 0.000 1.122 97 M N 2.232 121.777 119.600 -0.093 0.000 2.108 97 M HA 0.281 4.758 4.480 -0.005 0.000 0.347 97 M C -1.561 174.761 176.300 0.037 0.000 1.326 97 M CA -0.250 54.992 55.300 -0.097 0.000 1.126 97 M CB -0.038 32.436 32.600 -0.210 0.000 1.606 97 M HN 0.175 nan 8.290 nan 0.000 0.462 98 Y N 4.861 125.060 120.300 -0.169 0.000 2.356 98 Y HA 0.330 4.878 4.550 -0.003 0.000 0.334 98 Y C 0.194 175.963 175.900 -0.218 0.000 0.958 98 Y CA -0.999 56.993 58.100 -0.179 0.000 1.196 98 Y CB 0.759 39.152 38.460 -0.112 0.000 1.137 98 Y HN 0.824 nan 8.280 nan 0.000 0.485 99 N N 4.570 123.130 118.700 -0.233 0.000 2.705 99 N HA -0.272 4.465 4.740 -0.005 0.000 0.255 99 N C -0.222 175.201 175.510 -0.145 0.000 1.008 99 N CA 1.369 54.229 53.050 -0.317 0.000 0.742 99 N CB -1.416 37.010 38.487 -0.101 0.000 0.906 99 N HN 0.803 nan 8.380 nan 0.000 0.541 100 F N -3.477 116.439 119.950 -0.056 0.000 2.953 100 F HA -0.297 4.226 4.527 -0.006 0.000 0.292 100 F C 1.065 176.865 175.800 0.000 0.000 0.747 100 F CA 1.142 59.108 58.000 -0.057 0.000 1.222 100 F CB -2.068 36.966 39.000 0.057 0.000 1.457 100 F HN 0.379 nan 8.300 nan 0.000 0.383 101 S N -1.321 114.415 115.700 0.060 0.000 3.287 101 S HA 0.856 5.324 4.470 -0.005 0.000 0.324 101 S C -0.586 174.020 174.600 0.011 0.000 1.205 101 S CA -0.091 58.134 58.200 0.041 0.000 1.020 101 S CB 1.027 64.201 63.200 -0.042 0.000 1.398 101 S HN 0.850 nan 8.310 nan 0.000 0.679 102 V N 0.454 120.364 119.914 -0.007 0.000 2.850 102 V HA 0.787 4.905 4.120 -0.005 0.000 0.315 102 V C -2.840 173.233 176.094 -0.035 0.000 1.064 102 V CA -2.347 59.945 62.300 -0.013 0.000 0.979 102 V CB 0.344 32.225 31.823 0.097 0.000 1.039 102 V HN 0.689 nan 8.190 nan 0.000 0.452 103 P HA 0.095 nan 4.420 nan 0.000 0.266 103 P C 1.058 178.365 177.300 0.012 0.000 1.193 103 P CA 0.704 63.779 63.100 -0.042 0.000 0.770 103 P CB 0.594 32.157 31.700 -0.229 0.000 0.836 104 S N 1.273 117.000 115.700 0.045 0.000 2.419 104 S HA -0.141 4.326 4.470 -0.005 0.000 0.235 104 S C 2.151 176.774 174.600 0.037 0.000 1.019 104 S CA 1.319 59.532 58.200 0.022 0.000 0.982 104 S CB -1.583 61.627 63.200 0.016 0.000 0.789 104 S HN 0.574 nan 8.310 nan 0.000 0.490 105 G N 1.699 110.526 108.800 0.044 0.000 2.422 105 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.218 105 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.218 105 G C 1.344 176.309 174.900 0.109 0.000 1.146 105 G CA 0.986 46.123 45.100 0.062 0.000 0.769 105 G HN 0.493 nan 8.290 nan 0.000 0.547 106 L N 0.600 121.882 121.223 0.098 0.000 2.156 106 L HA 0.185 4.522 4.340 -0.005 0.000 0.208 106 L C 2.567 179.619 176.870 0.303 0.000 1.095 106 L CA 2.043 56.992 54.840 0.180 0.000 0.770 106 L CB -0.444 41.686 42.059 0.118 0.000 0.914 106 L HN 0.209 nan 8.230 nan 0.000 0.439 107 K N -0.010 120.513 120.400 0.204 0.000 2.097 107 K HA -0.043 4.274 4.320 -0.005 0.000 0.206 107 K C 1.962 178.659 176.600 0.163 0.000 1.049 107 K CA 1.518 57.919 56.287 0.189 0.000 0.933 107 K CB -0.407 32.082 32.500 -0.018 0.000 0.717 107 K HN 0.357 nan 8.250 nan 0.000 0.442 108 A N -0.447 122.447 122.820 0.123 0.000 1.969 108 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 108 A C 2.056 179.713 177.584 0.122 0.000 1.169 108 A CA 1.250 53.333 52.037 0.076 0.000 0.635 108 A CB -1.016 18.017 19.000 0.056 0.000 0.810 108 A HN 0.672 nan 8.150 nan 0.000 0.445 109 W N 0.776 122.094 121.300 0.031 0.000 2.381 109 W HA -0.160 4.496 4.660 -0.006 0.000 0.301 109 W C 1.657 178.208 176.519 0.053 0.000 1.205 109 W CA 1.617 58.984 57.345 0.036 0.000 1.285 109 W CB -0.120 29.360 29.460 0.033 0.000 1.133 109 W HN 0.223 nan 8.180 nan 0.000 0.521 110 I N 1.034 121.688 120.570 0.139 0.000 2.163 110 I HA -0.302 3.865 4.170 -0.005 0.000 0.243 110 I C 1.825 177.889 176.117 -0.088 0.000 1.085 110 I CA 1.913 63.191 61.300 -0.036 0.000 1.347 110 I CB -1.595 36.536 38.000 0.217 0.000 1.044 110 I HN -0.003 nan 8.210 nan 0.000 0.408 111 D N 0.265 120.653 120.400 -0.020 0.000 2.263 111 D HA -0.166 4.471 4.640 -0.005 0.000 0.208 111 D C 2.226 178.439 176.300 -0.144 0.000 0.971 111 D CA 0.803 54.763 54.000 -0.067 0.000 0.867 111 D CB -0.052 40.688 40.800 -0.100 0.000 0.929 111 D HN 0.383 nan 8.370 nan 0.000 0.492 112 Q N -0.200 119.497 119.800 -0.172 0.000 2.212 112 Q HA 0.012 4.349 4.340 -0.005 0.000 0.199 112 Q C 2.303 178.269 176.000 -0.057 0.000 0.950 112 Q CA 0.445 56.184 55.803 -0.107 0.000 0.863 112 Q CB 0.204 28.881 28.738 -0.101 0.000 0.944 112 Q HN 0.492 nan 8.270 nan 0.000 0.465 113 I N -3.179 117.241 120.570 -0.250 0.000 3.427 113 I HA 0.062 4.230 4.170 -0.005 0.000 0.288 113 I C 0.669 176.761 176.117 -0.041 0.000 1.249 113 I CA 0.134 61.289 61.300 -0.240 0.000 1.421 113 I CB 0.048 37.700 38.000 -0.580 0.000 1.086 113 I HN -0.330 nan 8.210 nan 0.000 0.448 114 V N 4.631 124.570 119.914 0.041 0.000 2.370 114 V HA 0.381 4.499 4.120 -0.005 0.000 0.257 114 V C 0.102 176.414 176.094 0.364 0.000 1.064 114 V CA -0.135 62.297 62.300 0.221 0.000 0.975 114 V CB -0.696 31.221 31.823 0.157 0.000 1.067 114 V HN 0.288 nan 8.190 nan 0.000 0.485 115 R N 3.702 124.412 120.500 0.351 0.000 2.513 115 R HA 0.444 4.781 4.340 -0.005 0.000 0.301 115 R C -0.821 175.375 176.300 -0.174 0.000 0.968 115 R CA -1.106 55.066 56.100 0.119 0.000 0.872 115 R CB 2.426 32.733 30.300 0.012 0.000 1.177 115 R HN 0.568 nan 8.270 nan 0.000 0.444 116 L N 1.920 122.866 121.223 -0.461 0.000 2.499 116 L HA 0.173 4.511 4.340 -0.005 0.000 0.273 116 L C 1.227 177.828 176.870 -0.448 0.000 1.195 116 L CA 1.835 56.200 54.840 -0.791 0.000 0.882 116 L CB 0.523 42.286 42.059 -0.493 0.000 1.133 116 L HN 0.997 nan 8.230 nan 0.000 0.483 117 G N 2.668 111.220 108.800 -0.414 0.000 2.184 117 G HA2 -0.249 3.709 3.960 -0.005 0.000 0.264 117 G HA3 -0.249 3.709 3.960 -0.005 0.000 0.264 117 G C 0.422 175.230 174.900 -0.155 0.000 0.975 117 G CA 0.479 45.444 45.100 -0.225 0.000 0.642 117 G HN 0.749 nan 8.290 nan 0.000 0.536 118 V N -0.790 119.040 119.914 -0.140 0.000 3.102 118 V HA 0.228 4.345 4.120 -0.005 0.000 0.225 118 V C 2.228 178.404 176.094 0.137 0.000 1.301 118 V CA 2.163 64.451 62.300 -0.020 0.000 1.308 118 V CB 0.142 31.939 31.823 -0.043 0.000 1.129 118 V HN 0.737 nan 8.190 nan 0.000 0.502 119 T N -1.234 113.395 114.554 0.126 0.000 3.044 119 T HA 0.428 4.775 4.350 -0.005 0.000 0.260 119 T C -0.106 174.730 174.700 0.226 0.000 1.019 119 T CA 0.058 62.273 62.100 0.191 0.000 0.921 119 T CB -0.007 68.972 68.868 0.185 0.000 1.053 119 T HN 0.520 nan 8.240 nan 0.000 0.533 120 F N -1.112 118.864 119.950 0.042 0.000 2.719 120 F HA 0.827 5.351 4.527 -0.005 0.000 0.309 120 F C -2.214 173.645 175.800 0.099 0.000 1.138 120 F CA -1.162 56.839 58.000 0.001 0.000 0.943 120 F CB 1.075 40.024 39.000 -0.085 0.000 1.304 120 F HN -0.136 nan 8.300 nan 0.000 0.445 121 D N 0.549 120.996 120.400 0.078 0.000 2.664 121 D HA 0.625 5.263 4.640 -0.005 0.000 0.292 121 D C -1.765 174.761 176.300 0.377 0.000 1.214 121 D CA -0.102 53.911 54.000 0.022 0.000 0.932 121 D CB 2.931 43.691 40.800 -0.067 0.000 1.420 121 D HN 0.618 nan 8.370 nan 0.000 0.471 122 F N -0.935 119.066 119.950 0.085 0.000 2.685 122 F HA 0.788 5.313 4.527 -0.004 0.000 0.315 122 F C -1.794 173.981 175.800 -0.042 0.000 1.126 122 F CA -0.720 57.289 58.000 0.015 0.000 0.950 122 F CB 0.996 39.955 39.000 -0.070 0.000 1.360 122 F HN 0.123 nan 8.300 nan 0.000 0.469 123 V N 2.181 122.073 119.914 -0.037 0.000 3.130 123 V HA 0.487 4.604 4.120 -0.005 0.000 0.310 123 V C -1.134 174.996 176.094 0.061 0.000 1.158 123 V CA -1.059 61.173 62.300 -0.115 0.000 1.029 123 V CB 2.626 34.403 31.823 -0.077 0.000 1.057 123 V HN 0.859 nan 8.190 nan 0.000 0.436 124 L N 3.438 124.681 121.223 0.034 0.000 2.325 124 L HA 0.396 4.733 4.340 -0.005 0.000 0.279 124 L C 0.348 177.238 176.870 0.034 0.000 1.054 124 L CA -0.386 54.498 54.840 0.074 0.000 0.804 124 L CB 1.653 43.769 42.059 0.095 0.000 1.200 124 L HN 0.977 nan 8.230 nan 0.000 0.436 129 A N 4.511 127.299 122.820 -0.053 0.000 2.511 129 A HA 0.518 4.835 4.320 -0.005 0.000 0.242 129 A C 0.157 177.572 177.584 -0.282 0.000 1.069 129 A CA 0.269 52.207 52.037 -0.165 0.000 0.763 129 A CB 0.272 18.971 19.000 -0.501 0.000 1.001 129 A HN 0.785 nan 8.150 nan 0.000 0.498 130 Q N 1.413 121.107 119.800 -0.178 0.000 2.348 130 Q HA 0.395 4.732 4.340 -0.005 0.000 0.265 130 Q C -1.531 174.406 176.000 -0.105 0.000 0.998 130 Q CA -0.152 55.589 55.803 -0.104 0.000 0.831 130 Q CB 1.572 30.311 28.738 0.002 0.000 1.251 130 Q HN 0.757 nan 8.270 nan 0.000 0.456 131 Y N 0.965 121.391 120.300 0.211 0.000 2.307 131 Y HA 0.458 5.006 4.550 -0.004 0.000 0.324 131 Y C 0.412 176.349 175.900 0.062 0.000 1.238 131 Y CA -0.481 57.743 58.100 0.208 0.000 1.280 131 Y CB 1.216 39.805 38.460 0.216 0.000 1.248 131 Y HN 0.399 nan 8.280 nan 0.000 0.508 132 R N 3.341 123.957 120.500 0.193 0.000 2.564 132 R HA 0.417 4.754 4.340 -0.005 0.000 0.284 132 R C -3.183 173.117 176.300 0.000 0.000 1.031 132 R CA -2.071 54.062 56.100 0.055 0.000 0.904 132 R CB 2.022 32.353 30.300 0.053 0.000 1.199 132 R HN 0.346 nan 8.270 nan 0.000 0.443 133 P HA 0.172 nan 4.420 nan 0.000 0.282 133 P C -0.131 177.158 177.300 -0.018 0.000 1.249 133 P CA -0.277 62.775 63.100 -0.080 0.000 0.806 133 P CB 1.151 32.786 31.700 -0.108 0.000 0.984 134 L N 1.042 122.269 121.223 0.006 0.000 2.766 134 L HA 0.297 4.634 4.340 -0.005 0.000 0.242 134 L C 0.876 177.731 176.870 -0.025 0.000 1.136 134 L CA -0.048 54.807 54.840 0.024 0.000 0.933 134 L CB 0.170 42.278 42.059 0.083 0.000 1.241 134 L HN 0.273 nan 8.230 nan 0.000 0.522 135 L N 1.461 122.629 121.223 -0.092 0.000 2.276 135 L HA 0.388 4.725 4.340 -0.005 0.000 0.286 135 L C -0.187 176.601 176.870 -0.137 0.000 1.061 135 L CA -0.030 54.688 54.840 -0.202 0.000 0.807 135 L CB 0.930 42.859 42.059 -0.216 0.000 1.177 135 L HN 0.150 nan 8.230 nan 0.000 0.429 136 R N 2.273 122.687 120.500 -0.143 0.000 2.744 136 R HA 0.516 4.853 4.340 -0.005 0.000 0.279 136 R C 0.356 176.608 176.300 -0.081 0.000 0.977 136 R CA -0.334 55.715 56.100 -0.085 0.000 0.906 136 R CB 1.854 32.125 30.300 -0.048 0.000 1.197 136 R HN 0.782 nan 8.270 nan 0.000 0.463 137 G N 1.552 110.319 108.800 -0.056 0.000 2.143 137 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.248 137 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.248 137 G C -0.301 174.571 174.900 -0.047 0.000 0.991 137 G CA 0.301 45.376 45.100 -0.042 0.000 0.689 137 G HN 0.435 nan 8.290 nan 0.000 0.522 138 K N -0.351 120.012 120.400 -0.062 0.000 2.208 138 K HA 0.789 5.106 4.320 -0.005 0.000 0.247 138 K C 0.494 177.064 176.600 -0.049 0.000 0.953 138 K CA -0.782 55.468 56.287 -0.061 0.000 0.837 138 K CB 1.542 33.991 32.500 -0.086 0.000 1.131 138 K HN 0.249 nan 8.250 nan 0.000 0.431 139 R N 0.379 120.852 120.500 -0.046 0.000 2.892 139 R HA 0.768 5.106 4.340 -0.005 0.000 0.265 139 R C -1.216 175.050 176.300 -0.058 0.000 1.025 139 R CA -1.030 55.043 56.100 -0.045 0.000 0.982 139 R CB 2.037 32.317 30.300 -0.034 0.000 1.185 139 R HN 0.655 nan 8.270 nan 0.000 0.484 140 A N 1.375 124.155 122.820 -0.066 0.000 2.449 140 A HA 0.636 4.953 4.320 -0.005 0.000 0.302 140 A C -1.792 175.722 177.584 -0.116 0.000 1.048 140 A CA -0.591 51.394 52.037 -0.086 0.000 0.708 140 A CB 1.538 20.497 19.000 -0.068 0.000 1.274 140 A HN 0.482 nan 8.150 nan 0.000 0.410 141 L N 2.731 123.852 121.223 -0.170 0.000 2.349 141 L HA 0.734 5.071 4.340 -0.005 0.000 0.278 141 L C -1.339 175.408 176.870 -0.206 0.000 0.996 141 L CA -0.236 54.471 54.840 -0.222 0.000 0.825 141 L CB 1.041 42.865 42.059 -0.392 0.000 1.243 141 L HN 0.571 nan 8.230 nan 0.000 0.412 142 I N 6.055 126.533 120.570 -0.154 0.000 2.328 142 I HA 0.366 4.534 4.170 -0.005 0.000 0.287 142 I C -0.702 175.349 176.117 -0.110 0.000 1.012 142 I CA -0.758 60.469 61.300 -0.122 0.000 1.195 142 I CB 1.670 39.622 38.000 -0.080 0.000 1.350 142 I HN 0.279 nan 8.210 nan 0.000 0.464 143 V N 5.371 125.219 119.914 -0.111 0.000 2.333 143 V HA 0.381 4.498 4.120 -0.005 0.000 0.274 143 V C 0.214 176.283 176.094 -0.043 0.000 1.028 143 V CA -0.230 62.024 62.300 -0.077 0.000 0.851 143 V CB 1.322 33.099 31.823 -0.078 0.000 1.000 143 V HN 0.757 nan 8.190 nan 0.000 0.456 144 T N 3.322 117.863 114.554 -0.022 0.000 2.924 144 T HA 0.641 4.988 4.350 -0.005 0.000 0.291 144 T C -0.665 174.049 174.700 0.024 0.000 1.045 144 T CA -0.340 61.755 62.100 -0.007 0.000 1.015 144 T CB 1.889 70.754 68.868 -0.005 0.000 1.103 144 T HN 0.693 nan 8.240 nan 0.000 0.496 145 S N 1.861 117.582 115.700 0.034 0.000 2.526 145 S HA 0.777 5.244 4.470 -0.005 0.000 0.293 145 S C -1.210 173.437 174.600 0.079 0.000 1.092 145 S CA -0.766 57.494 58.200 0.099 0.000 0.980 145 S CB 0.790 64.069 63.200 0.130 0.000 1.048 145 S HN 0.741 nan 8.310 nan 0.000 0.483 146 R N 1.641 122.218 120.500 0.129 0.000 2.744 146 R HA 0.471 4.808 4.340 -0.005 0.000 0.279 146 R C 1.027 177.340 176.300 0.021 0.000 0.977 146 R CA -0.757 55.378 56.100 0.059 0.000 0.906 146 R CB 1.484 31.842 30.300 0.098 0.000 1.197 146 R HN 0.731 nan 8.270 nan 0.000 0.463 147 G N 1.058 109.822 108.800 -0.061 0.000 2.426 147 G HA2 0.007 3.964 3.960 -0.005 0.000 0.214 147 G HA3 0.007 3.964 3.960 -0.005 0.000 0.214 147 G C 0.611 175.414 174.900 -0.162 0.000 1.156 147 G CA 0.624 45.631 45.100 -0.156 0.000 0.802 147 G HN 0.596 nan 8.290 nan 0.000 0.534 148 G N -1.419 107.370 108.800 -0.020 0.000 2.606 148 G HA2 0.579 4.536 3.960 -0.005 0.000 0.262 148 G HA3 0.579 4.536 3.960 -0.005 0.000 0.262 148 G C -1.156 173.710 174.900 -0.057 0.000 1.394 148 G CA -0.745 44.352 45.100 -0.005 0.000 1.044 148 G HN 0.391 nan 8.290 nan 0.000 0.553 149 H N -3.012 116.127 119.070 0.116 0.000 2.894 149 H HA 0.486 5.040 4.556 -0.004 0.000 0.368 149 H C 0.670 175.875 175.328 -0.205 0.000 1.181 149 H CA -0.063 56.004 56.048 0.032 0.000 1.146 149 H CB 2.117 31.887 29.762 0.013 0.000 1.839 149 H HN 1.047 nan 8.280 nan 0.000 0.557 150 G N 0.606 109.428 108.800 0.037 0.000 2.132 150 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.234 150 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.234 150 G C 0.247 175.014 174.900 -0.222 0.000 0.989 150 G CA 0.340 45.362 45.100 -0.130 0.000 0.676 150 G HN 0.473 nan 8.290 nan 0.000 0.522 151 F N 1.405 121.418 119.950 0.104 0.000 2.789 151 F HA 0.391 4.915 4.527 -0.005 0.000 0.300 151 F C 2.093 177.928 175.800 0.058 0.000 1.132 151 F CA 0.305 58.355 58.000 0.084 0.000 1.404 151 F CB 0.191 39.250 39.000 0.099 0.000 1.114 151 F HN 0.351 nan 8.300 nan 0.000 0.584 152 G N 0.027 108.935 108.800 0.179 0.000 2.557 152 G HA2 0.388 4.345 3.960 -0.005 0.000 0.292 152 G HA3 0.388 4.345 3.960 -0.005 0.000 0.292 152 G C -2.588 172.355 174.900 0.071 0.000 1.237 152 G CA -1.425 43.745 45.100 0.118 0.000 0.978 152 G HN -0.174 nan 8.290 nan 0.000 0.498 153 P HA 0.170 nan 4.420 nan 0.000 0.265 153 P C 0.920 178.233 177.300 0.022 0.000 1.193 153 P CA 1.521 64.640 63.100 0.032 0.000 0.765 153 P CB 0.870 32.586 31.700 0.027 0.000 0.823 154 G N 1.956 110.764 108.800 0.014 0.000 2.189 154 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.267 154 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.267 154 G C 0.662 175.560 174.900 -0.003 0.000 0.975 154 G CA -0.027 45.075 45.100 0.004 0.000 0.644 154 G HN 0.895 nan 8.290 nan 0.000 0.537 155 G N -0.886 107.914 108.800 -0.001 0.000 2.539 155 G HA2 0.498 4.455 3.960 -0.005 0.000 0.258 155 G HA3 0.498 4.455 3.960 -0.005 0.000 0.258 155 G C 0.672 175.545 174.900 -0.045 0.000 1.202 155 G CA 0.621 45.708 45.100 -0.022 0.000 0.851 155 G HN 0.354 nan 8.290 nan 0.000 0.556 156 E N 0.146 120.303 120.200 -0.071 0.000 2.085 156 E HA -0.138 4.209 4.350 -0.005 0.000 0.194 156 E C 0.996 177.537 176.600 -0.099 0.000 0.994 156 E CA 1.011 57.365 56.400 -0.077 0.000 0.801 156 E CB 0.101 29.750 29.700 -0.085 0.000 0.743 156 E HN 0.459 nan 8.360 nan 0.000 0.453 157 N N 0.612 119.203 118.700 -0.183 0.000 2.320 157 N HA -0.019 4.718 4.740 -0.005 0.000 0.237 157 N C 0.831 176.307 175.510 -0.057 0.000 1.129 157 N CA 0.026 52.950 53.050 -0.210 0.000 0.854 157 N CB 0.597 38.726 38.487 -0.598 0.000 1.083 157 N HN 0.269 nan 8.380 nan 0.000 0.504 158 Q N 0.873 120.664 119.800 -0.015 0.000 2.096 158 Q HA -0.086 4.251 4.340 -0.005 0.000 0.204 158 Q C 1.560 177.586 176.000 0.044 0.000 0.982 158 Q CA 1.468 57.301 55.803 0.051 0.000 0.850 158 Q CB 0.105 28.856 28.738 0.023 0.000 0.901 158 Q HN 0.396 nan 8.270 nan 0.000 0.422 159 A N -0.062 122.763 122.820 0.009 0.000 2.119 159 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 159 A C 1.761 179.310 177.584 -0.059 0.000 1.153 159 A CA 0.755 52.778 52.037 -0.023 0.000 0.692 159 A CB -0.277 18.720 19.000 -0.005 0.000 0.799 159 A HN 0.406 nan 8.150 nan 0.000 0.458 160 M N -0.301 119.313 119.600 0.024 0.000 2.558 160 M HA 0.029 4.506 4.480 -0.005 0.000 0.255 160 M C 0.475 176.816 176.300 0.068 0.000 1.113 160 M CA 0.047 55.380 55.300 0.055 0.000 1.097 160 M CB -0.171 32.519 32.600 0.148 0.000 1.426 160 M HN 0.240 nan 8.290 nan 0.000 0.488 161 N N 1.160 119.867 118.700 0.012 0.000 2.399 161 N HA -0.005 4.732 4.740 -0.005 0.000 0.259 161 N C -0.404 174.944 175.510 -0.270 0.000 1.160 161 N CA 0.579 53.622 53.050 -0.011 0.000 0.946 161 N CB 0.278 38.834 38.487 0.114 0.000 1.156 161 N HN 0.249 nan 8.380 nan 0.000 0.489 162 H N 1.679 120.830 119.070 0.135 0.000 2.567 162 H HA 0.294 4.848 4.556 -0.004 0.000 0.267 162 H C 0.504 175.934 175.328 0.170 0.000 1.148 162 H CA -0.118 56.011 56.048 0.136 0.000 1.031 162 H CB 0.712 30.513 29.762 0.065 0.000 1.691 162 H HN 0.578 nan 8.280 nan 0.000 0.588 163 A N 1.405 124.351 122.820 0.211 0.000 2.383 163 A HA -0.047 4.270 4.320 -0.005 0.000 0.225 163 A C 1.880 179.623 177.584 0.264 0.000 1.946 163 A CA 0.913 53.082 52.037 0.221 0.000 0.739 163 A CB -0.463 18.586 19.000 0.082 0.000 1.405 163 A HN 0.349 nan 8.150 nan 0.000 0.548 164 D N -0.294 120.186 120.400 0.134 0.000 2.178 164 D HA -0.076 4.562 4.640 -0.005 0.000 0.202 164 D C -1.101 175.238 176.300 0.066 0.000 0.974 164 D CA 1.338 55.387 54.000 0.082 0.000 0.841 164 D CB -1.339 39.484 40.800 0.038 0.000 0.953 164 D HN 0.297 nan 8.370 nan 0.000 0.478 165 P HA -0.062 nan 4.420 nan 0.000 0.219 165 P C 0.770 178.134 177.300 0.106 0.000 1.150 165 P CA 0.673 63.816 63.100 0.073 0.000 0.814 165 P CB -0.152 31.585 31.700 0.062 0.000 0.787 166 W N 0.099 121.421 121.300 0.037 0.000 2.418 166 W HA -0.034 4.624 4.660 -0.002 0.000 0.292 166 W C 1.667 178.203 176.519 0.028 0.000 1.213 166 W CA 0.934 58.305 57.345 0.044 0.000 1.283 166 W CB -0.912 28.590 29.460 0.069 0.000 1.119 166 W HN -0.235 nan 8.180 nan 0.000 0.542 167 L N 0.737 121.692 121.223 -0.446 0.000 2.083 167 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 167 L C 2.872 179.484 176.870 -0.431 0.000 1.083 167 L CA 1.459 55.891 54.840 -0.681 0.000 0.752 167 L CB -0.678 41.230 42.059 -0.252 0.000 0.899 167 L HN -0.037 nan 8.230 nan 0.000 0.433 168 R N -0.840 119.520 120.500 -0.234 0.000 2.073 168 R HA -0.151 4.186 4.340 -0.005 0.000 0.234 168 R C 2.240 178.445 176.300 -0.159 0.000 1.134 168 R CA 2.002 58.014 56.100 -0.148 0.000 0.952 168 R CB -0.531 29.724 30.300 -0.075 0.000 0.850 168 R HN 0.323 nan 8.270 nan 0.000 0.433 169 T N 0.681 115.127 114.554 -0.181 0.000 2.684 169 T HA -0.180 4.168 4.350 -0.005 0.000 0.267 169 T C 1.820 176.416 174.700 -0.173 0.000 1.036 169 T CA 1.616 63.635 62.100 -0.135 0.000 1.148 169 T CB -0.216 68.597 68.868 -0.092 0.000 0.863 169 T HN 0.405 nan 8.240 nan 0.000 0.436 170 A N 0.825 123.422 122.820 -0.372 0.000 1.897 170 A HA 0.120 4.437 4.320 -0.005 0.000 0.215 170 A C 2.296 179.787 177.584 -0.155 0.000 1.181 170 A CA 0.951 52.797 52.037 -0.318 0.000 0.620 170 A CB -0.718 17.939 19.000 -0.571 0.000 0.821 170 A HN 0.464 nan 8.150 nan 0.000 0.443 171 L N -0.573 120.538 121.223 -0.187 0.000 2.083 171 L HA -0.113 4.224 4.340 -0.005 0.000 0.209 171 L C 2.775 179.619 176.870 -0.044 0.000 1.083 171 L CA 1.040 55.824 54.840 -0.094 0.000 0.752 171 L CB -0.708 41.294 42.059 -0.095 0.000 0.899 171 L HN 0.485 nan 8.230 nan 0.000 0.433 172 G N -0.544 108.232 108.800 -0.040 0.000 2.432 172 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.219 172 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.219 172 G C 1.474 176.395 174.900 0.036 0.000 1.135 172 G CA 0.305 45.401 45.100 -0.007 0.000 0.767 172 G HN 0.319 nan 8.290 nan 0.000 0.550 173 F N 2.015 121.905 119.950 -0.099 0.000 2.365 173 F HA 0.053 4.578 4.527 -0.004 0.000 0.300 173 F C 2.203 177.975 175.800 -0.048 0.000 1.090 173 F CA 1.107 59.050 58.000 -0.096 0.000 1.408 173 F CB 0.102 38.995 39.000 -0.178 0.000 1.060 173 F HN 0.248 nan 8.300 nan 0.000 0.534 174 I N -3.542 117.025 120.570 -0.004 0.000 3.956 174 I HA 0.503 4.670 4.170 -0.005 0.000 0.333 174 I C 1.423 177.505 176.117 -0.058 0.000 1.302 174 I CA 0.738 62.020 61.300 -0.030 0.000 1.122 174 I CB 0.012 38.041 38.000 0.047 0.000 1.013 174 I HN 0.125 nan 8.210 nan 0.000 0.405 175 G N 2.155 110.918 108.800 -0.062 0.000 2.229 175 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.189 175 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.189 175 G C 0.061 174.927 174.900 -0.057 0.000 1.000 175 G CA -0.253 44.809 45.100 -0.063 0.000 0.663 175 G HN 0.331 nan 8.290 nan 0.000 0.493 176 I N 2.882 123.420 120.570 -0.052 0.000 2.256 176 I HA 0.291 4.458 4.170 -0.005 0.000 0.294 176 I C 0.604 176.696 176.117 -0.042 0.000 1.127 176 I CA -0.002 61.268 61.300 -0.050 0.000 1.247 176 I CB 0.734 38.704 38.000 -0.049 0.000 1.460 176 I HN 0.249 nan 8.210 nan 0.000 0.511 177 D N 2.545 122.924 120.400 -0.036 0.000 2.433 177 D HA 0.007 4.644 4.640 -0.005 0.000 0.211 177 D C 0.564 176.848 176.300 -0.026 0.000 1.114 177 D CA -0.068 53.915 54.000 -0.029 0.000 0.837 177 D CB 0.327 41.114 40.800 -0.020 0.000 0.984 177 D HN 0.212 nan 8.370 nan 0.000 0.505 178 E N 1.158 121.341 120.200 -0.028 0.000 2.014 178 E HA 0.327 4.674 4.350 -0.005 0.000 0.275 178 E C -1.171 175.408 176.600 -0.035 0.000 0.997 178 E CA -0.362 56.023 56.400 -0.025 0.000 0.804 178 E CB 1.364 31.052 29.700 -0.021 0.000 1.090 178 E HN -0.029 nan 8.360 nan 0.000 0.401 179 V N 3.406 123.299 119.914 -0.035 0.000 2.577 179 V HA 0.324 4.441 4.120 -0.005 0.000 0.303 179 V C -0.085 175.983 176.094 -0.043 0.000 1.042 179 V CA -0.781 61.490 62.300 -0.047 0.000 0.872 179 V CB 2.240 34.032 31.823 -0.051 0.000 0.998 179 V HN 0.495 nan 8.190 nan 0.000 0.423 180 T N 3.952 118.472 114.554 -0.056 0.000 2.797 180 T HA 0.625 4.972 4.350 -0.005 0.000 0.279 180 T C -0.431 174.231 174.700 -0.063 0.000 0.991 180 T CA -0.442 61.627 62.100 -0.051 0.000 0.979 180 T CB 1.778 70.615 68.868 -0.052 0.000 0.943 180 T HN 0.362 nan 8.240 nan 0.000 0.444 181 V N 3.853 123.742 119.914 -0.042 0.000 2.384 181 V HA 0.462 4.579 4.120 -0.005 0.000 0.287 181 V C -0.266 175.811 176.094 -0.028 0.000 1.020 181 V CA -0.728 61.550 62.300 -0.037 0.000 0.850 181 V CB 1.662 33.476 31.823 -0.015 0.000 0.987 181 V HN 0.697 nan 8.190 nan 0.000 0.436 182 V N 4.504 124.395 119.914 -0.040 0.000 2.357 182 V HA 0.807 4.925 4.120 -0.005 0.000 0.284 182 V C 0.313 176.401 176.094 -0.010 0.000 1.018 182 V CA -0.361 61.924 62.300 -0.025 0.000 0.841 182 V CB 1.487 33.285 31.823 -0.041 0.000 0.991 182 V HN 0.981 nan 8.190 nan 0.000 0.437 183 A N 4.185 127.012 122.820 0.012 0.000 2.350 183 A HA 0.975 5.293 4.320 -0.005 0.000 0.324 183 A C -0.197 177.409 177.584 0.037 0.000 1.118 183 A CA -0.445 51.612 52.037 0.034 0.000 0.783 183 A CB 1.695 20.732 19.000 0.063 0.000 1.236 183 A HN 1.279 nan 8.150 nan 0.000 0.457 184 A N 2.179 125.029 122.820 0.051 0.000 2.319 184 A HA 0.689 5.006 4.320 -0.005 0.000 0.310 184 A C -0.238 177.463 177.584 0.195 0.000 1.152 184 A CA -0.483 51.574 52.037 0.033 0.000 0.783 184 A CB 0.658 19.598 19.000 -0.101 0.000 1.184 184 A HN 0.842 nan 8.150 nan 0.000 0.474 185 E N 0.992 121.346 120.200 0.257 0.000 2.469 185 E HA 0.682 5.030 4.350 -0.005 0.000 0.246 185 E C 0.645 177.506 176.600 0.434 0.000 0.969 185 E CA -0.435 56.168 56.400 0.340 0.000 0.881 185 E CB 1.052 30.972 29.700 0.367 0.000 1.320 185 E HN 1.423 nan 8.360 nan 0.000 0.421 194 F N 3.258 123.251 119.950 0.072 0.000 2.473 194 F HA 0.343 4.868 4.527 -0.004 0.000 0.294 194 F C 1.908 177.738 175.800 0.051 0.000 1.103 194 F CA 1.541 59.585 58.000 0.072 0.000 1.442 194 F CB -0.047 38.981 39.000 0.046 0.000 1.097 194 F HN 0.500 nan 8.300 nan 0.000 0.547 195 E N -0.182 120.043 120.200 0.041 0.000 2.204 195 E HA -0.215 4.132 4.350 -0.005 0.000 0.194 195 E C 1.458 178.009 176.600 -0.081 0.000 0.989 195 E CA 1.764 58.134 56.400 -0.049 0.000 0.824 195 E CB -0.372 29.346 29.700 0.031 0.000 0.756 195 E HN 0.301 nan 8.360 nan 0.000 0.477 196 D N 0.115 120.493 120.400 -0.036 0.000 2.103 196 D HA -0.082 4.555 4.640 -0.005 0.000 0.199 196 D C 1.947 178.208 176.300 -0.065 0.000 0.978 196 D CA 1.219 55.200 54.000 -0.031 0.000 0.829 196 D CB -0.416 40.387 40.800 0.005 0.000 0.981 196 D HN 0.113 nan 8.370 nan 0.000 0.464 197 S N -0.864 114.784 115.700 -0.086 0.000 2.400 197 S HA -0.151 4.316 4.470 -0.005 0.000 0.232 197 S C 2.129 176.619 174.600 -0.184 0.000 1.025 197 S CA 0.912 59.050 58.200 -0.102 0.000 0.993 197 S CB -0.334 62.828 63.200 -0.064 0.000 0.808 197 S HN 0.340 nan 8.310 nan 0.000 0.478 198 C N 0.641 119.753 119.300 -0.312 0.000 2.466 198 C HA 0.022 4.479 4.460 -0.005 0.000 0.278 198 C C 2.422 177.331 174.990 -0.135 0.000 1.288 198 C CA 0.687 59.535 59.018 -0.282 0.000 1.722 198 C CB -1.210 26.298 27.740 -0.386 0.000 2.017 198 C HN 0.653 nan 8.230 nan 0.000 0.488 199 D N 0.611 120.950 120.400 -0.101 0.000 2.144 199 D HA -0.107 4.531 4.640 -0.005 0.000 0.200 199 D C 2.061 178.340 176.300 -0.035 0.000 0.978 199 D CA 1.206 55.175 54.000 -0.051 0.000 0.833 199 D CB -0.142 40.637 40.800 -0.035 0.000 0.961 199 D HN 0.524 nan 8.370 nan 0.000 0.470 200 E N -0.079 120.097 120.200 -0.039 0.000 2.031 200 E HA -0.119 4.228 4.350 -0.005 0.000 0.193 200 E C 2.135 178.726 176.600 -0.015 0.000 0.994 200 E CA 1.151 57.538 56.400 -0.021 0.000 0.800 200 E CB -0.171 29.518 29.700 -0.018 0.000 0.752 200 E HN 0.294 nan 8.360 nan 0.000 0.447 201 A N 1.093 123.895 122.820 -0.030 0.000 1.940 201 A HA -0.289 4.028 4.320 -0.005 0.000 0.219 201 A C 2.043 179.629 177.584 0.002 0.000 1.176 201 A CA 1.799 53.825 52.037 -0.018 0.000 0.631 201 A CB -0.493 18.483 19.000 -0.039 0.000 0.814 201 A HN 0.259 nan 8.150 nan 0.000 0.446 202 E N -0.963 119.233 120.200 -0.005 0.000 2.150 202 E HA -0.195 4.153 4.350 -0.005 0.000 0.193 202 E C 2.110 178.730 176.600 0.033 0.000 0.985 202 E CA 0.987 57.398 56.400 0.018 0.000 0.814 202 E CB -0.030 29.671 29.700 0.001 0.000 0.752 202 E HN 0.551 nan 8.360 nan 0.000 0.466 203 Q N 0.088 119.900 119.800 0.021 0.000 2.123 203 Q HA -0.146 4.191 4.340 -0.005 0.000 0.199 203 Q C 2.164 178.189 176.000 0.041 0.000 0.966 203 Q CA 1.114 56.933 55.803 0.026 0.000 0.845 203 Q CB -0.264 28.482 28.738 0.014 0.000 0.907 203 Q HN 0.108 nan 8.270 nan 0.000 0.439 204 R N 0.704 121.228 120.500 0.040 0.000 2.096 204 R HA -0.059 4.278 4.340 -0.005 0.000 0.235 204 R C 2.129 178.483 176.300 0.090 0.000 1.127 204 R CA 1.021 57.151 56.100 0.050 0.000 0.968 204 R CB -0.398 29.922 30.300 0.033 0.000 0.861 204 R HN 0.199 nan 8.270 nan 0.000 0.440 205 L N -0.217 121.073 121.223 0.113 0.000 2.109 205 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 205 L C 2.267 179.291 176.870 0.258 0.000 1.086 205 L CA 0.893 55.870 54.840 0.229 0.000 0.760 205 L CB -0.369 41.827 42.059 0.227 0.000 0.910 205 L HN 0.188 nan 8.230 nan 0.000 0.437 206 L N -0.359 120.946 121.223 0.137 0.000 2.042 206 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 206 L C 2.886 179.800 176.870 0.075 0.000 1.076 206 L CA 1.271 56.159 54.840 0.079 0.000 0.749 206 L CB -0.750 41.335 42.059 0.045 0.000 0.893 206 L HN 0.268 nan 8.230 nan 0.000 0.432 207 A N 0.015 122.884 122.820 0.082 0.000 1.902 207 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 207 A C 2.231 179.881 177.584 0.111 0.000 1.181 207 A CA 1.533 53.615 52.037 0.075 0.000 0.623 207 A CB -0.724 18.313 19.000 0.062 0.000 0.818 207 A HN 0.368 nan 8.150 nan 0.000 0.443 208 L N -0.927 120.400 121.223 0.174 0.000 2.141 208 L HA -0.136 4.201 4.340 -0.005 0.000 0.209 208 L C 2.991 180.050 176.870 0.314 0.000 1.094 208 L CA 0.822 55.810 54.840 0.248 0.000 0.763 208 L CB -0.358 41.877 42.059 0.293 0.000 0.908 208 L HN 0.442 nan 8.230 nan 0.000 0.437 209 A N 0.096 123.046 122.820 0.216 0.000 1.969 209 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 209 A C 2.369 179.994 177.584 0.068 0.000 1.169 209 A CA 1.380 53.411 52.037 -0.009 0.000 0.635 209 A CB -0.471 18.346 19.000 -0.305 0.000 0.810 209 A HN 0.384 nan 8.150 nan 0.000 0.445 210 R N 0.235 120.763 120.500 0.046 0.000 2.307 210 R HA -0.015 4.322 4.340 -0.005 0.000 0.199 210 R C 1.216 177.543 176.300 0.045 0.000 1.000 210 R CA 1.438 57.544 56.100 0.010 0.000 1.023 210 R CB -0.067 30.228 30.300 -0.009 0.000 0.908 210 R HN 0.551 nan 8.270 nan 0.000 0.473 211 S N -1.988 113.773 115.700 0.101 0.000 2.780 211 S HA 0.423 4.890 4.470 -0.005 0.000 0.248 211 S C 0.194 174.875 174.600 0.137 0.000 1.036 211 S CA -0.324 57.935 58.200 0.099 0.000 1.061 211 S CB 0.944 64.192 63.200 0.080 0.000 1.037 211 S HN 0.275 nan 8.310 nan 0.000 0.584 212 A N 0.000 122.943 122.820 0.205 0.000 2.254 212 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 212 A CA 0.000 52.171 52.037 0.224 0.000 0.836 212 A CB 0.000 19.188 19.000 0.314 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486