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 1v8x_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAGLAVELKQ STAQAHEKAE HSTFMSDLLK GRLGVAEFTR LQEQAWLFYT DATA SEQUENCE ALEQAVDAVR ASGFAESLLD PALNRAEVLA RDLDKLNGSS EWRSRITASP DATA SEQUENCE AVIDYVNRLE EIRDNVDGPA LVAHHYVRYL GDLSGGQVIA RMMQRHYGVD DATA SEQUENCE PEALGFYHFE GIAKLKVYKD EYREKLNNLE LSDEQREHLL KEATDAFVFN DATA SEQUENCE HQVFADLGKG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.004 0.000 1.109 5 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 5 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 6 A N 1.109 123.927 122.820 -0.004 0.000 2.535 6 A HA 0.819 5.149 4.320 0.017 0.000 0.273 6 A C 1.293 178.873 177.584 -0.006 0.000 1.267 6 A CA 0.470 52.505 52.037 -0.003 0.000 0.940 6 A CB -0.437 18.563 19.000 -0.001 0.000 1.101 6 A HN 1.904 nan 8.150 nan 0.000 0.521 7 G N -1.416 107.378 108.800 -0.009 0.000 2.707 7 G HA2 0.019 3.989 3.960 0.017 0.000 0.686 7 G HA3 0.019 3.989 3.960 0.017 0.000 0.686 7 G C 0.238 175.126 174.900 -0.020 0.000 1.315 7 G CA -0.193 44.898 45.100 -0.014 0.000 0.832 7 G HN 0.960 nan 8.290 nan 0.000 0.573 8 L N 1.065 122.271 121.223 -0.029 0.000 2.093 8 L HA 0.339 4.689 4.340 0.017 0.000 0.208 8 L C 3.085 179.916 176.870 -0.065 0.000 1.085 8 L CA 3.228 58.042 54.840 -0.044 0.000 0.755 8 L CB -0.925 41.105 42.059 -0.048 0.000 0.904 8 L HN 1.562 nan 8.230 nan 0.000 0.435 9 A N -1.031 121.762 122.820 -0.045 0.000 1.908 9 A HA -0.171 4.159 4.320 0.017 0.000 0.218 9 A C 2.260 179.831 177.584 -0.022 0.000 1.181 9 A CA 2.156 54.171 52.037 -0.036 0.000 0.627 9 A CB -1.118 17.903 19.000 0.035 0.000 0.818 9 A HN 0.300 nan 8.150 nan 0.000 0.445 10 V N -0.251 119.660 119.914 -0.005 0.000 2.358 10 V HA -0.240 3.890 4.120 0.017 0.000 0.246 10 V C 2.496 178.586 176.094 -0.006 0.000 1.047 10 V CA 2.236 64.539 62.300 0.005 0.000 1.035 10 V CB -0.661 31.166 31.823 0.006 0.000 0.658 10 V HN 0.745 nan 8.190 nan 0.000 0.452 11 E N -0.110 120.077 120.200 -0.022 0.000 2.077 11 E HA -0.203 4.157 4.350 0.017 0.000 0.193 11 E C 2.254 178.835 176.600 -0.031 0.000 0.989 11 E CA 1.168 57.555 56.400 -0.022 0.000 0.800 11 E CB -0.088 29.598 29.700 -0.023 0.000 0.746 11 E HN 0.534 nan 8.360 nan 0.000 0.452 12 L N 0.725 121.900 121.223 -0.080 0.000 2.017 12 L HA -0.200 4.150 4.340 0.017 0.000 0.208 12 L C 2.738 179.621 176.870 0.022 0.000 1.073 12 L CA 1.395 56.166 54.840 -0.115 0.000 0.745 12 L CB -0.328 41.450 42.059 -0.469 0.000 0.894 12 L HN 0.091 nan 8.230 nan 0.000 0.432 13 K N -0.211 120.223 120.400 0.057 0.000 2.026 13 K HA -0.234 4.096 4.320 0.017 0.000 0.208 13 K C 2.124 178.758 176.600 0.056 0.000 1.048 13 K CA 1.594 57.962 56.287 0.135 0.000 0.929 13 K CB 0.009 32.576 32.500 0.112 0.000 0.713 13 K HN 0.361 nan 8.250 nan 0.000 0.439 14 Q N -0.332 119.483 119.800 0.024 0.000 2.079 14 Q HA -0.110 4.240 4.340 0.017 0.000 0.200 14 Q C 2.248 178.246 176.000 -0.005 0.000 0.974 14 Q CA 1.459 57.264 55.803 0.004 0.000 0.840 14 Q CB -0.075 28.663 28.738 0.000 0.000 0.898 14 Q HN 0.221 nan 8.270 nan 0.000 0.430 15 S N 0.151 115.852 115.700 0.002 0.000 2.383 15 S HA -0.135 4.345 4.470 0.017 0.000 0.229 15 S C 1.885 176.476 174.600 -0.015 0.000 1.030 15 S CA 1.717 59.915 58.200 -0.003 0.000 1.002 15 S CB -0.179 63.026 63.200 0.008 0.000 0.829 15 S HN 0.637 nan 8.310 nan 0.000 0.467 16 T N -1.634 112.914 114.554 -0.010 0.000 3.054 16 T HA 0.570 4.930 4.350 0.017 0.000 0.255 16 T C 1.561 176.110 174.700 -0.251 0.000 1.035 16 T CA 0.537 62.565 62.100 -0.120 0.000 0.941 16 T CB 0.248 69.129 68.868 0.022 0.000 1.026 16 T HN 0.281 nan 8.240 nan 0.000 0.533 17 A N 2.063 124.812 122.820 -0.118 0.000 1.883 17 A HA -0.204 4.126 4.320 0.017 0.000 0.217 17 A C 2.398 179.927 177.584 -0.091 0.000 1.186 17 A CA 1.971 53.950 52.037 -0.095 0.000 0.624 17 A CB -0.899 18.073 19.000 -0.046 0.000 0.822 17 A HN 0.600 nan 8.150 nan 0.000 0.444 18 Q N -0.830 118.914 119.800 -0.092 0.000 2.079 18 Q HA -0.048 4.302 4.340 0.017 0.000 0.200 18 Q C 2.144 178.071 176.000 -0.122 0.000 0.974 18 Q CA 1.465 57.225 55.803 -0.072 0.000 0.840 18 Q CB -0.350 28.351 28.738 -0.061 0.000 0.898 18 Q HN 0.598 nan 8.270 nan 0.000 0.430 19 A N 0.521 123.211 122.820 -0.216 0.000 1.972 19 A HA -0.236 4.094 4.320 0.017 0.000 0.219 19 A C 2.007 179.339 177.584 -0.421 0.000 1.169 19 A CA 1.574 53.438 52.037 -0.288 0.000 0.635 19 A CB -0.957 17.859 19.000 -0.307 0.000 0.810 19 A HN 0.634 nan 8.150 nan 0.000 0.446 20 H N -0.371 118.282 119.070 -0.696 0.000 2.326 20 H HA -0.110 4.458 4.556 0.019 0.000 0.301 20 H C 2.061 177.321 175.328 -0.113 0.000 1.081 20 H CA 1.778 57.525 56.048 -0.502 0.000 1.334 20 H CB -0.155 29.373 29.762 -0.390 0.000 1.385 20 H HN 0.531 nan 8.280 nan 0.000 0.504 21 E N 1.400 121.628 120.200 0.048 0.000 2.097 21 E HA -0.208 4.152 4.350 0.017 0.000 0.196 21 E C 2.346 179.006 176.600 0.101 0.000 1.000 21 E CA 1.384 57.854 56.400 0.116 0.000 0.804 21 E CB -0.178 29.623 29.700 0.169 0.000 0.740 21 E HN 0.471 nan 8.360 nan 0.000 0.454 22 K N -0.086 120.334 120.400 0.032 0.000 2.057 22 K HA -0.111 4.219 4.320 0.017 0.000 0.207 22 K C 2.043 178.722 176.600 0.133 0.000 1.049 22 K CA 1.326 57.630 56.287 0.029 0.000 0.931 22 K CB -0.174 32.251 32.500 -0.125 0.000 0.714 22 K HN 0.106 nan 8.250 nan 0.000 0.440 23 A N 1.414 124.315 122.820 0.134 0.000 1.872 23 A HA -0.192 4.138 4.320 0.017 0.000 0.214 23 A C 2.020 179.786 177.584 0.303 0.000 1.187 23 A CA 1.682 53.928 52.037 0.349 0.000 0.614 23 A CB -0.685 18.506 19.000 0.318 0.000 0.826 23 A HN 0.641 nan 8.150 nan 0.000 0.442 24 E N -0.740 119.452 120.200 -0.012 0.000 2.118 24 E HA -0.261 4.099 4.350 0.017 0.000 0.195 24 E C 1.231 177.696 176.600 -0.226 0.000 0.992 24 E CA 1.529 57.819 56.400 -0.182 0.000 0.804 24 E CB -0.315 29.161 29.700 -0.373 0.000 0.741 24 E HN 0.709 nan 8.360 nan 0.000 0.458 25 H N 0.710 119.827 119.070 0.079 0.000 2.526 25 H HA 0.148 4.713 4.556 0.015 0.000 0.274 25 H C 0.377 175.763 175.328 0.097 0.000 0.999 25 H CA 0.607 56.693 56.048 0.065 0.000 1.157 25 H CB -0.069 29.724 29.762 0.051 0.000 1.407 25 H HN 0.171 nan 8.280 nan 0.000 0.568 26 S N 0.185 116.025 115.700 0.234 0.000 2.558 26 S HA -0.057 4.423 4.470 0.017 0.000 0.287 26 S C 1.510 176.191 174.600 0.134 0.000 1.321 26 S CA 0.075 58.427 58.200 0.253 0.000 1.048 26 S CB 1.220 64.626 63.200 0.343 0.000 0.844 26 S HN 0.174 nan 8.310 nan 0.000 0.512 27 T N 2.004 116.644 114.554 0.144 0.000 2.720 27 T HA -0.118 4.242 4.350 0.017 0.000 0.268 27 T C 1.154 175.890 174.700 0.060 0.000 1.037 27 T CA 1.862 64.018 62.100 0.094 0.000 1.144 27 T CB -0.618 68.312 68.868 0.104 0.000 0.864 27 T HN 0.650 nan 8.240 nan 0.000 0.444 28 F N 1.412 121.341 119.950 -0.036 0.000 2.069 28 F HA -0.131 4.404 4.527 0.014 0.000 0.298 28 F C 2.306 177.999 175.800 -0.177 0.000 1.113 28 F CA 1.630 59.583 58.000 -0.078 0.000 1.214 28 F CB -0.378 38.596 39.000 -0.044 0.000 0.978 28 F HN 0.044 nan 8.300 nan 0.000 0.474 29 M N -0.159 119.267 119.600 -0.289 0.000 2.200 29 M HA -0.085 4.405 4.480 0.017 0.000 0.265 29 M C 2.473 178.604 176.300 -0.281 0.000 1.066 29 M CA 1.913 56.929 55.300 -0.473 0.000 1.127 29 M CB -0.934 31.224 32.600 -0.736 0.000 1.379 29 M HN 0.221 nan 8.290 nan 0.000 0.420 30 S N 0.031 115.637 115.700 -0.157 0.000 2.359 30 S HA -0.191 4.289 4.470 0.017 0.000 0.224 30 S C 1.661 176.196 174.600 -0.109 0.000 1.035 30 S CA 2.045 60.200 58.200 -0.074 0.000 1.018 30 S CB -0.565 62.644 63.200 0.014 0.000 0.876 30 S HN 0.585 nan 8.310 nan 0.000 0.448 31 D N 0.727 121.038 120.400 -0.148 0.000 2.144 31 D HA -0.041 4.609 4.640 0.017 0.000 0.199 31 D C 1.878 178.066 176.300 -0.187 0.000 0.984 31 D CA 0.724 54.631 54.000 -0.154 0.000 0.834 31 D CB -0.519 40.191 40.800 -0.150 0.000 0.955 31 D HN 0.334 nan 8.370 nan 0.000 0.465 32 L N 0.442 121.486 121.223 -0.299 0.000 1.994 32 L HA -0.099 4.251 4.340 0.017 0.000 0.208 32 L C 2.097 178.940 176.870 -0.045 0.000 1.071 32 L CA 1.519 56.234 54.840 -0.207 0.000 0.745 32 L CB -0.465 41.364 42.059 -0.384 0.000 0.892 32 L HN 0.035 nan 8.230 nan 0.000 0.431 33 L N -0.433 120.736 121.223 -0.091 0.000 2.313 33 L HA -0.124 4.226 4.340 0.017 0.000 0.214 33 L C 2.161 179.004 176.870 -0.045 0.000 1.119 33 L CA 1.109 55.928 54.840 -0.035 0.000 0.809 33 L CB -0.544 41.496 42.059 -0.032 0.000 0.933 33 L HN 0.406 nan 8.230 nan 0.000 0.449 34 K N -0.056 120.259 120.400 -0.141 0.000 2.404 34 K HA 0.209 4.539 4.320 0.017 0.000 0.194 34 K C 1.106 177.352 176.600 -0.589 0.000 1.023 34 K CA 0.680 56.839 56.287 -0.213 0.000 1.094 34 K CB 0.411 32.845 32.500 -0.110 0.000 0.841 34 K HN 0.113 nan 8.250 nan 0.000 0.523 35 G N 1.953 110.315 108.800 -0.730 0.000 2.141 35 G HA2 -0.261 3.709 3.960 0.017 0.000 0.231 35 G HA3 -0.261 3.709 3.960 0.017 0.000 0.231 35 G C 0.713 175.511 174.900 -0.171 0.000 0.984 35 G CA 0.129 44.724 45.100 -0.843 0.000 0.660 35 G HN 0.377 nan 8.290 nan 0.000 0.525 36 R N -0.662 119.783 120.500 -0.092 0.000 2.275 36 R HA 0.383 4.733 4.340 0.017 0.000 0.199 36 R C 1.811 178.103 176.300 -0.014 0.000 0.989 36 R CA 0.620 56.694 56.100 -0.043 0.000 1.016 36 R CB 0.050 30.310 30.300 -0.068 0.000 0.918 36 R HN 0.479 nan 8.270 nan 0.000 0.473 37 L N -1.665 119.558 121.223 -0.001 0.000 2.665 37 L HA 0.570 4.919 4.340 0.017 0.000 0.201 37 L C 0.828 177.507 176.870 -0.318 0.000 1.805 37 L CA -0.522 54.234 54.840 -0.139 0.000 3.015 37 L CB 0.185 42.112 42.059 -0.219 0.000 2.866 37 L HN 0.130 nan 8.230 nan 0.000 0.765 38 G N -1.441 106.935 108.800 -0.706 0.000 2.430 38 G HA2 0.277 4.247 3.960 0.017 0.000 0.300 38 G HA3 0.277 4.247 3.960 0.017 0.000 0.300 38 G C -0.389 174.040 174.900 -0.785 0.000 1.330 38 G CA 0.059 44.576 45.100 -0.973 0.000 0.813 38 G HN 0.123 nan 8.290 nan 0.000 0.487 39 V N 0.755 120.391 119.914 -0.462 0.000 2.490 39 V HA 0.030 4.160 4.120 0.017 0.000 0.250 39 V C 2.933 179.013 176.094 -0.022 0.000 1.061 39 V CA 3.483 65.715 62.300 -0.114 0.000 1.064 39 V CB -0.700 31.124 31.823 0.002 0.000 0.670 39 V HN 1.285 nan 8.190 nan 0.000 0.461 40 A N -0.271 122.507 122.820 -0.071 0.000 1.883 40 A HA -0.270 4.059 4.320 0.017 0.000 0.217 40 A C 1.976 179.557 177.584 -0.006 0.000 1.186 40 A CA 2.204 54.221 52.037 -0.034 0.000 0.624 40 A CB -0.650 18.328 19.000 -0.036 0.000 0.822 40 A HN 0.630 nan 8.150 nan 0.000 0.444 41 E N -1.109 119.089 120.200 -0.003 0.000 2.077 41 E HA -0.122 4.238 4.350 0.017 0.000 0.193 41 E C 1.644 178.363 176.600 0.197 0.000 0.989 41 E CA 1.229 57.702 56.400 0.122 0.000 0.800 41 E CB -0.421 29.334 29.700 0.091 0.000 0.746 41 E HN 0.648 nan 8.360 nan 0.000 0.452 42 F N 1.406 121.343 119.950 -0.021 0.000 2.126 42 F HA -0.245 4.291 4.527 0.016 0.000 0.299 42 F C 2.023 177.829 175.800 0.009 0.000 1.096 42 F CA 1.735 59.751 58.000 0.027 0.000 1.255 42 F CB -0.662 38.333 39.000 -0.008 0.000 0.997 42 F HN -0.061 nan 8.300 nan 0.000 0.479 43 T N 1.223 115.672 114.554 -0.175 0.000 2.746 43 T HA -0.145 4.215 4.350 0.017 0.000 0.267 43 T C 2.057 176.591 174.700 -0.277 0.000 1.039 43 T CA 1.249 63.166 62.100 -0.306 0.000 1.142 43 T CB -0.179 68.596 68.868 -0.155 0.000 0.866 43 T HN 0.140 nan 8.240 nan 0.000 0.444 44 R N 0.873 121.294 120.500 -0.132 0.000 2.081 44 R HA 0.023 4.373 4.340 0.017 0.000 0.235 44 R C 2.375 178.601 176.300 -0.124 0.000 1.131 44 R CA 0.784 56.825 56.100 -0.098 0.000 0.960 44 R CB -1.340 28.945 30.300 -0.024 0.000 0.856 44 R HN 0.337 nan 8.270 nan 0.000 0.436 45 L N 1.717 122.888 121.223 -0.086 0.000 1.989 45 L HA -0.192 4.158 4.340 0.017 0.000 0.211 45 L C 2.111 178.845 176.870 -0.227 0.000 1.071 45 L CA 1.902 56.706 54.840 -0.060 0.000 0.749 45 L CB -0.581 41.570 42.059 0.154 0.000 0.890 45 L HN 0.060 nan 8.230 nan 0.000 0.431 46 Q N -0.116 119.410 119.800 -0.456 0.000 2.167 46 Q HA -0.192 4.158 4.340 0.017 0.000 0.202 46 Q C 2.166 177.900 176.000 -0.442 0.000 0.970 46 Q CA 1.688 57.139 55.803 -0.586 0.000 0.855 46 Q CB -0.234 28.013 28.738 -0.818 0.000 0.911 46 Q HN 0.695 nan 8.270 nan 0.000 0.438 47 E N 0.163 120.148 120.200 -0.358 0.000 2.077 47 E HA -0.178 4.182 4.350 0.017 0.000 0.193 47 E C 2.080 178.629 176.600 -0.086 0.000 0.989 47 E CA 0.771 57.032 56.400 -0.232 0.000 0.800 47 E CB 0.128 29.726 29.700 -0.170 0.000 0.746 47 E HN 0.260 nan 8.360 nan 0.000 0.452 48 Q N 0.124 119.853 119.800 -0.117 0.000 2.079 48 Q HA -0.093 4.257 4.340 0.017 0.000 0.200 48 Q C 2.256 178.050 176.000 -0.343 0.000 0.974 48 Q CA 1.358 57.117 55.803 -0.074 0.000 0.840 48 Q CB -0.450 28.296 28.738 0.014 0.000 0.898 48 Q HN 0.266 nan 8.270 nan 0.000 0.430 49 A N 0.029 122.503 122.820 -0.578 0.000 1.940 49 A HA -0.202 4.128 4.320 0.017 0.000 0.219 49 A C 1.898 179.072 177.584 -0.685 0.000 1.176 49 A CA 1.434 52.776 52.037 -1.160 0.000 0.631 49 A CB -1.116 17.466 19.000 -0.696 0.000 0.814 49 A HN 0.557 nan 8.150 nan 0.000 0.446 50 W N 0.582 121.584 121.300 -0.496 0.000 2.363 50 W HA -0.156 4.512 4.660 0.012 0.000 0.296 50 W C 1.735 178.148 176.519 -0.175 0.000 1.212 50 W CA 1.898 59.075 57.345 -0.280 0.000 1.260 50 W CB -0.244 29.066 29.460 -0.251 0.000 1.131 50 W HN 0.273 nan 8.180 nan 0.000 0.530 51 L N -0.017 121.113 121.223 -0.155 0.000 2.017 51 L HA -0.210 4.140 4.340 0.017 0.000 0.208 51 L C 2.588 179.272 176.870 -0.310 0.000 1.073 51 L CA 1.913 56.604 54.840 -0.248 0.000 0.745 51 L CB -1.351 40.690 42.059 -0.030 0.000 0.894 51 L HN 0.158 nan 8.230 nan 0.000 0.432 52 F N -2.310 117.461 119.950 -0.299 0.000 2.293 52 F HA -0.064 4.470 4.527 0.011 0.000 0.297 52 F C 2.172 177.643 175.800 -0.549 0.000 1.089 52 F CA 0.356 58.033 58.000 -0.537 0.000 1.377 52 F CB -1.319 37.175 39.000 -0.843 0.000 1.051 52 F HN -0.110 nan 8.300 nan 0.000 0.511 53 Y N 1.678 121.766 120.300 -0.352 0.000 2.224 53 Y HA -0.166 4.393 4.550 0.014 0.000 0.289 53 Y C 2.700 178.445 175.900 -0.259 0.000 1.146 53 Y CA 2.156 60.123 58.100 -0.222 0.000 1.182 53 Y CB -1.021 37.328 38.460 -0.185 0.000 0.983 53 Y HN 0.109 nan 8.280 nan 0.000 0.524 54 T N -0.214 114.149 114.554 -0.318 0.000 2.684 54 T HA -0.287 4.073 4.350 0.017 0.000 0.267 54 T C 2.179 176.734 174.700 -0.243 0.000 1.036 54 T CA 1.521 63.391 62.100 -0.384 0.000 1.148 54 T CB -0.653 67.783 68.868 -0.721 0.000 0.863 54 T HN 0.461 nan 8.240 nan 0.000 0.436 55 A N 1.135 123.797 122.820 -0.264 0.000 1.898 55 A HA 0.025 4.355 4.320 0.017 0.000 0.216 55 A C 2.249 179.718 177.584 -0.192 0.000 1.181 55 A CA 1.305 53.208 52.037 -0.224 0.000 0.620 55 A CB -0.804 18.036 19.000 -0.267 0.000 0.819 55 A HN 0.421 nan 8.150 nan 0.000 0.442 56 L N 0.264 121.353 121.223 -0.223 0.000 2.042 56 L HA -0.164 4.186 4.340 0.017 0.000 0.210 56 L C 2.001 178.871 176.870 0.001 0.000 1.076 56 L CA 2.515 57.261 54.840 -0.158 0.000 0.749 56 L CB -0.611 41.297 42.059 -0.252 0.000 0.893 56 L HN 0.526 nan 8.230 nan 0.000 0.432 57 E N -1.177 119.041 120.200 0.030 0.000 2.216 57 E HA -0.181 4.179 4.350 0.017 0.000 0.192 57 E C 2.094 178.728 176.600 0.056 0.000 0.988 57 E CA 0.811 57.274 56.400 0.105 0.000 0.834 57 E CB -0.062 29.720 29.700 0.136 0.000 0.772 57 E HN 0.674 nan 8.360 nan 0.000 0.479 58 Q N 0.490 120.289 119.800 -0.003 0.000 2.079 58 Q HA -0.114 4.236 4.340 0.017 0.000 0.200 58 Q C 2.264 178.267 176.000 0.004 0.000 0.974 58 Q CA 1.372 57.169 55.803 -0.010 0.000 0.840 58 Q CB -0.140 28.570 28.738 -0.047 0.000 0.898 58 Q HN 0.219 nan 8.270 nan 0.000 0.430 59 A N 0.420 123.237 122.820 -0.005 0.000 1.898 59 A HA -0.118 4.212 4.320 0.017 0.000 0.216 59 A C 2.351 179.975 177.584 0.066 0.000 1.181 59 A CA 1.153 53.195 52.037 0.009 0.000 0.620 59 A CB -0.664 18.321 19.000 -0.026 0.000 0.819 59 A HN 0.198 nan 8.150 nan 0.000 0.442 60 V N 0.714 120.699 119.914 0.119 0.000 2.287 60 V HA -0.280 3.850 4.120 0.017 0.000 0.248 60 V C 2.227 178.393 176.094 0.119 0.000 1.053 60 V CA 2.414 64.820 62.300 0.175 0.000 1.027 60 V CB -0.889 31.098 31.823 0.274 0.000 0.646 60 V HN 0.487 nan 8.190 nan 0.000 0.447 61 D N 0.277 120.732 120.400 0.092 0.000 2.123 61 D HA -0.156 4.494 4.640 0.017 0.000 0.196 61 D C 2.206 178.538 176.300 0.054 0.000 0.992 61 D CA 1.748 55.789 54.000 0.067 0.000 0.833 61 D CB -0.405 40.425 40.800 0.050 0.000 0.954 61 D HN 0.445 nan 8.370 nan 0.000 0.455 62 A N 0.312 123.158 122.820 0.044 0.000 1.858 62 A HA -0.141 4.189 4.320 0.017 0.000 0.216 62 A C 2.534 180.144 177.584 0.043 0.000 1.190 62 A CA 1.447 53.503 52.037 0.032 0.000 0.617 62 A CB -0.802 18.207 19.000 0.015 0.000 0.827 62 A HN 0.155 nan 8.150 nan 0.000 0.443 63 V N 0.065 120.012 119.914 0.055 0.000 2.358 63 V HA -0.225 3.905 4.120 0.017 0.000 0.246 63 V C 2.643 178.803 176.094 0.111 0.000 1.047 63 V CA 2.143 64.486 62.300 0.073 0.000 1.035 63 V CB -0.828 31.044 31.823 0.081 0.000 0.658 63 V HN 0.636 nan 8.190 nan 0.000 0.452 64 R N 0.377 120.936 120.500 0.098 0.000 2.083 64 R HA -0.202 4.148 4.340 0.017 0.000 0.237 64 R C 2.285 178.625 176.300 0.066 0.000 1.137 64 R CA 1.856 58.005 56.100 0.081 0.000 0.951 64 R CB -0.458 29.883 30.300 0.068 0.000 0.851 64 R HN 0.486 nan 8.270 nan 0.000 0.434 65 A N 0.495 123.349 122.820 0.057 0.000 1.972 65 A HA -0.164 4.166 4.320 0.017 0.000 0.219 65 A C 2.111 179.724 177.584 0.048 0.000 1.169 65 A CA 1.838 53.902 52.037 0.044 0.000 0.635 65 A CB -0.605 18.416 19.000 0.035 0.000 0.810 65 A HN 0.624 nan 8.150 nan 0.000 0.446 66 S N -1.599 114.137 115.700 0.059 0.000 2.469 66 S HA 0.251 4.731 4.470 0.017 0.000 0.238 66 S C 1.537 176.188 174.600 0.086 0.000 0.998 66 S CA 1.435 59.674 58.200 0.065 0.000 0.957 66 S CB -0.500 62.737 63.200 0.063 0.000 0.764 66 S HN 1.989 nan 8.310 nan 0.000 0.514 67 G N -0.043 108.812 108.800 0.093 0.000 2.176 67 G HA2 -0.224 3.746 3.960 0.017 0.000 0.232 67 G HA3 -0.224 3.746 3.960 0.017 0.000 0.232 67 G C -0.188 174.775 174.900 0.105 0.000 0.986 67 G CA -0.029 45.117 45.100 0.077 0.000 0.643 67 G HN 0.610 nan 8.290 nan 0.000 0.522 68 F N 1.521 121.466 119.950 -0.008 0.000 2.404 68 F HA 0.547 5.084 4.527 0.017 0.000 0.345 68 F C 1.103 176.885 175.800 -0.030 0.000 1.110 68 F CA 0.436 58.429 58.000 -0.013 0.000 1.130 68 F CB 1.321 40.321 39.000 0.001 0.000 1.129 68 F HN 1.323 nan 8.300 nan 0.000 0.500 69 A N 3.734 126.288 122.820 -0.444 0.000 2.832 69 A HA -0.305 4.025 4.320 0.017 0.000 0.280 69 A C 1.493 178.985 177.584 -0.153 0.000 1.464 69 A CA 1.449 53.295 52.037 -0.319 0.000 0.804 69 A CB -2.459 16.425 19.000 -0.193 0.000 1.020 69 A HN 0.936 nan 8.150 nan 0.000 0.563 70 E N 0.247 120.382 120.200 -0.109 0.000 2.058 70 E HA -0.222 4.138 4.350 0.017 0.000 0.194 70 E C 2.328 178.885 176.600 -0.072 0.000 0.997 70 E CA 1.721 58.087 56.400 -0.057 0.000 0.801 70 E CB -0.227 29.452 29.700 -0.036 0.000 0.746 70 E HN 1.241 nan 8.360 nan 0.000 0.450 71 S N 0.733 116.371 115.700 -0.102 0.000 2.423 71 S HA -0.109 4.371 4.470 0.017 0.000 0.231 71 S C 2.000 176.520 174.600 -0.132 0.000 1.014 71 S CA 0.554 58.695 58.200 -0.099 0.000 0.965 71 S CB -0.135 63.001 63.200 -0.107 0.000 0.785 71 S HN 0.159 nan 8.310 nan 0.000 0.495 72 L N 0.914 122.018 121.223 -0.198 0.000 2.109 72 L HA 0.345 4.695 4.340 0.017 0.000 0.207 72 L C 1.083 177.826 176.870 -0.211 0.000 1.086 72 L CA 1.281 55.942 54.840 -0.298 0.000 0.760 72 L CB -0.329 41.484 42.059 -0.410 0.000 0.910 72 L HN 0.348 nan 8.230 nan 0.000 0.437 73 L N 1.135 122.260 121.223 -0.163 0.000 2.727 73 L HA 0.121 4.471 4.340 0.017 0.000 0.237 73 L C -0.239 176.669 176.870 0.064 0.000 1.370 73 L CA -0.415 54.378 54.840 -0.078 0.000 1.248 73 L CB -0.934 41.099 42.059 -0.042 0.000 1.556 73 L HN 0.122 nan 8.230 nan 0.000 0.420 74 D N 2.879 123.349 120.400 0.116 0.000 2.382 74 D HA 0.033 4.683 4.640 0.017 0.000 0.259 74 D C -1.110 175.255 176.300 0.109 0.000 1.224 74 D CA -1.792 52.287 54.000 0.131 0.000 0.894 74 D CB 1.360 42.301 40.800 0.234 0.000 1.127 74 D HN 0.100 nan 8.370 nan 0.000 0.487 75 P HA -0.123 nan 4.420 nan 0.000 0.222 75 P C 0.983 178.316 177.300 0.055 0.000 1.147 75 P CA 0.741 63.882 63.100 0.068 0.000 0.790 75 P CB 0.069 31.806 31.700 0.060 0.000 0.780 76 A N 0.070 122.930 122.820 0.065 0.000 2.076 76 A HA -0.130 4.200 4.320 0.017 0.000 0.220 76 A C 2.208 179.827 177.584 0.057 0.000 1.160 76 A CA 1.110 53.181 52.037 0.057 0.000 0.653 76 A CB -1.526 17.512 19.000 0.063 0.000 0.801 76 A HN 0.193 nan 8.150 nan 0.000 0.455 77 L N -0.191 121.041 121.223 0.016 0.000 2.376 77 L HA -0.048 4.302 4.340 0.017 0.000 0.219 77 L C 0.207 177.061 176.870 -0.026 0.000 1.133 77 L CA -0.254 54.560 54.840 -0.043 0.000 0.816 77 L CB -0.630 41.150 42.059 -0.465 0.000 0.933 77 L HN 0.269 nan 8.230 nan 0.000 0.449 78 N N 1.163 119.868 118.700 0.009 0.000 2.357 78 N HA -0.051 4.699 4.740 0.017 0.000 0.257 78 N C 0.910 176.437 175.510 0.028 0.000 1.250 78 N CA 0.367 53.467 53.050 0.084 0.000 0.862 78 N CB 0.747 39.279 38.487 0.076 0.000 1.066 78 N HN 0.116 nan 8.380 nan 0.000 0.468 79 R N 1.659 122.197 120.500 0.062 0.000 2.344 79 R HA 0.192 4.542 4.340 0.017 0.000 0.209 79 R C 1.446 177.735 176.300 -0.018 0.000 0.886 79 R CA 0.095 56.120 56.100 -0.123 0.000 1.040 79 R CB -0.395 29.678 30.300 -0.379 0.000 1.114 79 R HN 0.568 nan 8.270 nan 0.000 0.547 80 A N 1.574 124.434 122.820 0.067 0.000 1.902 80 A HA -0.139 4.190 4.320 0.017 0.000 0.217 80 A C 1.814 179.547 177.584 0.247 0.000 1.181 80 A CA 1.264 53.368 52.037 0.113 0.000 0.623 80 A CB -0.084 18.923 19.000 0.012 0.000 0.818 80 A HN 0.062 nan 8.150 nan 0.000 0.443 81 E N -0.116 120.178 120.200 0.157 0.000 2.072 81 E HA -0.082 4.278 4.350 0.017 0.000 0.190 81 E C 2.251 178.905 176.600 0.091 0.000 0.982 81 E CA 1.323 57.812 56.400 0.149 0.000 0.803 81 E CB -0.683 29.075 29.700 0.097 0.000 0.755 81 E HN 0.397 nan 8.360 nan 0.000 0.453 82 V N 1.616 121.545 119.914 0.025 0.000 2.427 82 V HA -0.214 3.916 4.120 0.017 0.000 0.248 82 V C 2.463 178.541 176.094 -0.026 0.000 1.051 82 V CA 1.184 63.468 62.300 -0.025 0.000 1.048 82 V CB -0.565 31.194 31.823 -0.105 0.000 0.666 82 V HN 0.145 nan 8.190 nan 0.000 0.456 83 L N 1.105 122.330 121.223 0.003 0.000 2.042 83 L HA -0.109 4.241 4.340 0.017 0.000 0.210 83 L C 2.492 179.280 176.870 -0.136 0.000 1.076 83 L CA 2.314 57.126 54.840 -0.047 0.000 0.749 83 L CB -1.063 40.993 42.059 -0.004 0.000 0.893 83 L HN 0.246 nan 8.230 nan 0.000 0.432 84 A N -0.662 122.158 122.820 -0.001 0.000 1.902 84 A HA -0.212 4.118 4.320 0.017 0.000 0.217 84 A C 2.407 179.981 177.584 -0.016 0.000 1.181 84 A CA 1.678 53.674 52.037 -0.069 0.000 0.623 84 A CB -0.504 18.615 19.000 0.199 0.000 0.818 84 A HN 0.489 nan 8.150 nan 0.000 0.443 85 R N -0.409 120.096 120.500 0.007 0.000 2.096 85 R HA -0.115 4.235 4.340 0.017 0.000 0.235 85 R C 1.548 177.820 176.300 -0.047 0.000 1.127 85 R CA 1.382 57.485 56.100 0.005 0.000 0.968 85 R CB -0.423 29.887 30.300 0.015 0.000 0.861 85 R HN 0.468 nan 8.270 nan 0.000 0.440 86 D N 0.898 121.239 120.400 -0.098 0.000 2.123 86 D HA -0.143 4.507 4.640 0.017 0.000 0.196 86 D C 1.985 178.154 176.300 -0.217 0.000 0.992 86 D CA 1.093 55.020 54.000 -0.122 0.000 0.833 86 D CB -0.166 40.550 40.800 -0.139 0.000 0.954 86 D HN 0.169 nan 8.370 nan 0.000 0.455 87 L N 0.738 121.708 121.223 -0.421 0.000 2.093 87 L HA -0.152 4.198 4.340 0.017 0.000 0.208 87 L C 1.956 178.567 176.870 -0.432 0.000 1.085 87 L CA 0.881 55.281 54.840 -0.734 0.000 0.755 87 L CB -0.284 40.789 42.059 -1.643 0.000 0.904 87 L HN -0.079 nan 8.230 nan 0.000 0.435 88 D N 0.466 120.817 120.400 -0.083 0.000 2.123 88 D HA -0.186 4.463 4.640 0.017 0.000 0.196 88 D C 2.182 178.503 176.300 0.035 0.000 0.992 88 D CA 1.323 55.407 54.000 0.139 0.000 0.833 88 D CB -0.023 40.863 40.800 0.143 0.000 0.954 88 D HN 0.311 nan 8.370 nan 0.000 0.455 89 K N 0.035 120.428 120.400 -0.012 0.000 2.062 89 K HA 0.011 4.341 4.320 0.017 0.000 0.205 89 K C 2.375 178.967 176.600 -0.013 0.000 1.051 89 K CA 0.464 56.750 56.287 -0.002 0.000 0.941 89 K CB -0.102 32.401 32.500 0.005 0.000 0.719 89 K HN 0.119 nan 8.250 nan 0.000 0.440 90 L N 1.207 122.396 121.223 -0.056 0.000 2.093 90 L HA -0.157 4.193 4.340 0.017 0.000 0.208 90 L C 1.775 178.618 176.870 -0.046 0.000 1.085 90 L CA 0.941 55.752 54.840 -0.048 0.000 0.755 90 L CB -0.276 41.728 42.059 -0.092 0.000 0.904 90 L HN 0.222 nan 8.230 nan 0.000 0.435 91 N N -0.545 118.119 118.700 -0.060 0.000 2.373 91 N HA 0.033 4.783 4.740 0.017 0.000 0.181 91 N C 1.435 176.968 175.510 0.038 0.000 1.082 91 N CA 1.023 54.071 53.050 -0.003 0.000 0.885 91 N CB 0.973 39.485 38.487 0.042 0.000 0.977 91 N HN 0.389 nan 8.380 nan 0.000 0.462 92 G N 0.750 109.572 108.800 0.037 0.000 2.176 92 G HA2 -0.275 3.695 3.960 0.017 0.000 0.253 92 G HA3 -0.275 3.695 3.960 0.017 0.000 0.253 92 G C 0.134 175.060 174.900 0.043 0.000 0.979 92 G CA 0.793 45.914 45.100 0.035 0.000 0.641 92 G HN 0.730 nan 8.290 nan 0.000 0.530 93 S N -2.841 112.904 115.700 0.076 0.000 2.660 93 S HA 0.617 5.097 4.470 0.017 0.000 0.264 93 S C 0.494 175.150 174.600 0.094 0.000 1.131 93 S CA 0.778 59.010 58.200 0.053 0.000 0.846 93 S CB 0.642 63.850 63.200 0.014 0.000 1.151 93 S HN 0.734 nan 8.310 nan 0.000 0.486 94 S N 0.803 116.473 115.700 -0.051 0.000 2.603 94 S HA 0.064 4.544 4.470 0.017 0.000 0.220 94 S C 1.500 175.803 174.600 -0.495 0.000 0.967 94 S CA 0.798 58.816 58.200 -0.303 0.000 0.920 94 S CB -0.551 62.477 63.200 -0.286 0.000 0.773 94 S HN 0.786 nan 8.310 nan 0.000 0.529 95 E N 2.273 122.347 120.200 -0.209 0.000 2.171 95 E HA -0.215 4.145 4.350 0.017 0.000 0.197 95 E C 1.796 178.282 176.600 -0.190 0.000 0.997 95 E CA 1.603 57.907 56.400 -0.160 0.000 0.810 95 E CB -1.046 28.632 29.700 -0.036 0.000 0.738 95 E HN 0.838 nan 8.360 nan 0.000 0.467 96 W N 1.444 122.660 121.300 -0.139 0.000 2.374 96 W HA -0.033 4.635 4.660 0.014 0.000 0.288 96 W C 1.513 177.919 176.519 -0.189 0.000 1.218 96 W CA 0.964 58.212 57.345 -0.161 0.000 1.245 96 W CB -0.801 28.539 29.460 -0.200 0.000 1.126 96 W HN 0.029 nan 8.180 nan 0.000 0.545 97 R N 1.310 121.192 120.500 -1.030 0.000 2.105 97 R HA -0.160 4.190 4.340 0.017 0.000 0.239 97 R C 2.596 178.703 176.300 -0.322 0.000 1.135 97 R CA 2.560 58.126 56.100 -0.890 0.000 0.967 97 R CB -0.602 29.063 30.300 -1.058 0.000 0.861 97 R HN 0.292 nan 8.270 nan 0.000 0.442 98 S N -0.147 115.400 115.700 -0.256 0.000 2.517 98 S HA 0.021 4.501 4.470 0.017 0.000 0.214 98 S C 1.855 176.419 174.600 -0.060 0.000 0.991 98 S CA -0.105 58.019 58.200 -0.126 0.000 0.906 98 S CB 0.284 63.409 63.200 -0.126 0.000 0.789 98 S HN 0.275 nan 8.310 nan 0.000 0.513 99 R N 1.642 122.117 120.500 -0.042 0.000 2.112 99 R HA 0.265 4.615 4.340 0.017 0.000 0.216 99 R C 1.041 177.362 176.300 0.035 0.000 1.080 99 R CA 0.477 56.580 56.100 0.004 0.000 0.996 99 R CB -0.416 29.895 30.300 0.017 0.000 0.902 99 R HN 0.650 nan 8.270 nan 0.000 0.449 100 I N 1.290 121.904 120.570 0.073 0.000 2.696 100 I HA 0.247 4.427 4.170 0.017 0.000 0.284 100 I C -0.454 175.713 176.117 0.084 0.000 1.129 100 I CA -0.426 60.931 61.300 0.095 0.000 1.410 100 I CB 1.385 39.479 38.000 0.156 0.000 1.399 100 I HN 0.073 nan 8.210 nan 0.000 0.579 101 T N 2.109 116.702 114.554 0.066 0.000 2.896 101 T HA 0.742 5.102 4.350 0.017 0.000 0.297 101 T C -0.318 174.414 174.700 0.053 0.000 1.108 101 T CA -0.757 61.378 62.100 0.058 0.000 1.004 101 T CB 1.490 70.379 68.868 0.036 0.000 1.159 101 T HN 0.996 nan 8.240 nan 0.000 0.499 102 A N 2.352 125.202 122.820 0.049 0.000 2.450 102 A HA 0.585 4.915 4.320 0.017 0.000 0.255 102 A C 0.958 178.560 177.584 0.031 0.000 1.096 102 A CA -0.252 51.811 52.037 0.043 0.000 0.778 102 A CB -0.564 18.455 19.000 0.031 0.000 1.031 102 A HN 1.482 nan 8.150 nan 0.000 0.494 103 S N 2.841 118.559 115.700 0.031 0.000 2.589 103 S HA 0.230 4.710 4.470 0.017 0.000 0.265 103 S C -1.817 172.796 174.600 0.022 0.000 1.342 103 S CA -0.457 57.755 58.200 0.018 0.000 1.005 103 S CB 0.150 63.354 63.200 0.007 0.000 0.909 103 S HN 0.458 nan 8.310 nan 0.000 0.555 104 P HA -0.059 nan 4.420 nan 0.000 0.216 104 P C 1.605 178.923 177.300 0.030 0.000 1.150 104 P CA 1.928 65.041 63.100 0.021 0.000 0.837 104 P CB -0.264 31.447 31.700 0.019 0.000 0.786 105 A N -0.690 122.149 122.820 0.031 0.000 1.902 105 A HA -0.162 4.168 4.320 0.017 0.000 0.217 105 A C 2.298 179.916 177.584 0.057 0.000 1.181 105 A CA 1.857 53.921 52.037 0.045 0.000 0.623 105 A CB -1.684 17.323 19.000 0.012 0.000 0.818 105 A HN 0.055 nan 8.150 nan 0.000 0.443 106 V N -0.027 119.929 119.914 0.070 0.000 2.667 106 V HA -0.194 3.936 4.120 0.017 0.000 0.252 106 V C 2.333 178.439 176.094 0.021 0.000 1.065 106 V CA 1.587 63.949 62.300 0.102 0.000 1.083 106 V CB -0.612 31.293 31.823 0.136 0.000 0.692 106 V HN 0.551 nan 8.190 nan 0.000 0.468 107 I N 0.047 120.621 120.570 0.007 0.000 2.179 107 I HA -0.226 3.953 4.170 0.017 0.000 0.242 107 I C 2.294 178.380 176.117 -0.052 0.000 1.088 107 I CA 1.602 62.891 61.300 -0.019 0.000 1.357 107 I CB -0.379 37.619 38.000 -0.003 0.000 1.051 107 I HN 0.301 nan 8.210 nan 0.000 0.409 108 D N -0.123 120.252 120.400 -0.041 0.000 2.117 108 D HA -0.214 4.436 4.640 0.017 0.000 0.198 108 D C 1.978 178.070 176.300 -0.348 0.000 0.982 108 D CA 1.225 55.177 54.000 -0.081 0.000 0.828 108 D CB -0.300 40.546 40.800 0.076 0.000 0.967 108 D HN 0.266 nan 8.370 nan 0.000 0.464 109 Y N 1.935 121.854 120.300 -0.634 0.000 2.114 109 Y HA -0.192 4.366 4.550 0.013 0.000 0.284 109 Y C 2.356 177.899 175.900 -0.595 0.000 1.143 109 Y CA 0.571 58.099 58.100 -0.954 0.000 1.135 109 Y CB -0.737 37.322 38.460 -0.668 0.000 0.980 109 Y HN -0.211 nan 8.280 nan 0.000 0.499 110 V N 1.152 120.903 119.914 -0.271 0.000 2.287 110 V HA -0.360 3.770 4.120 0.017 0.000 0.248 110 V C 2.298 178.261 176.094 -0.219 0.000 1.053 110 V CA 2.147 64.287 62.300 -0.266 0.000 1.027 110 V CB -0.776 30.941 31.823 -0.177 0.000 0.646 110 V HN 0.403 nan 8.190 nan 0.000 0.447 111 N N 0.124 118.721 118.700 -0.172 0.000 2.069 111 N HA -0.214 4.536 4.740 0.017 0.000 0.191 111 N C 1.978 177.408 175.510 -0.133 0.000 1.031 111 N CA 1.717 54.693 53.050 -0.123 0.000 0.852 111 N CB -0.483 37.958 38.487 -0.077 0.000 1.018 111 N HN 0.372 nan 8.380 nan 0.000 0.423 112 R N 1.085 121.471 120.500 -0.190 0.000 2.081 112 R HA 0.083 4.433 4.340 0.017 0.000 0.235 112 R C 2.195 178.382 176.300 -0.189 0.000 1.131 112 R CA 0.907 56.922 56.100 -0.142 0.000 0.960 112 R CB -0.628 29.584 30.300 -0.147 0.000 0.856 112 R HN 0.219 nan 8.270 nan 0.000 0.436 113 L N 0.160 121.204 121.223 -0.299 0.000 2.083 113 L HA -0.154 4.196 4.340 0.017 0.000 0.209 113 L C 2.224 178.985 176.870 -0.182 0.000 1.083 113 L CA 1.703 56.355 54.840 -0.312 0.000 0.752 113 L CB -0.459 41.365 42.059 -0.392 0.000 0.899 113 L HN 0.327 nan 8.230 nan 0.000 0.433 114 E N -0.166 119.941 120.200 -0.155 0.000 2.106 114 E HA -0.262 4.098 4.350 0.017 0.000 0.192 114 E C 2.033 178.592 176.600 -0.069 0.000 0.984 114 E CA 1.030 57.368 56.400 -0.102 0.000 0.806 114 E CB -0.012 29.632 29.700 -0.093 0.000 0.750 114 E HN 0.468 nan 8.360 nan 0.000 0.458 115 E N 1.024 121.187 120.200 -0.062 0.000 2.077 115 E HA -0.203 4.157 4.350 0.017 0.000 0.193 115 E C 2.049 178.637 176.600 -0.020 0.000 0.989 115 E CA 0.943 57.325 56.400 -0.029 0.000 0.800 115 E CB -0.021 29.674 29.700 -0.008 0.000 0.746 115 E HN 0.218 nan 8.360 nan 0.000 0.452 116 I N 0.613 121.164 120.570 -0.031 0.000 2.226 116 I HA -0.265 3.915 4.170 0.017 0.000 0.245 116 I C 2.849 178.953 176.117 -0.022 0.000 1.100 116 I CA 1.056 62.348 61.300 -0.013 0.000 1.374 116 I CB -0.319 37.664 38.000 -0.028 0.000 1.057 116 I HN 0.145 nan 8.210 nan 0.000 0.413 117 R N 1.056 121.533 120.500 -0.038 0.000 2.070 117 R HA -0.201 4.149 4.340 0.017 0.000 0.233 117 R C 1.703 177.991 176.300 -0.022 0.000 1.137 117 R CA 2.173 58.256 56.100 -0.029 0.000 0.945 117 R CB -0.189 30.086 30.300 -0.041 0.000 0.845 117 R HN 0.277 nan 8.270 nan 0.000 0.430 118 D N 0.068 120.453 120.400 -0.024 0.000 2.234 118 D HA -0.061 4.589 4.640 0.017 0.000 0.205 118 D C 1.147 177.438 176.300 -0.016 0.000 0.962 118 D CA 0.673 54.661 54.000 -0.019 0.000 0.855 118 D CB -0.227 40.561 40.800 -0.020 0.000 0.951 118 D HN 0.262 nan 8.370 nan 0.000 0.500 119 N N 0.252 118.943 118.700 -0.015 0.000 2.494 119 N HA -0.057 4.693 4.740 0.017 0.000 0.182 119 N C 0.380 175.874 175.510 -0.026 0.000 1.076 119 N CA 0.133 53.173 53.050 -0.016 0.000 0.908 119 N CB 0.358 38.840 38.487 -0.008 0.000 0.967 119 N HN -0.135 nan 8.380 nan 0.000 0.449 120 V N 1.229 121.127 119.914 -0.026 0.000 5.691 120 V HA -0.233 3.897 4.120 0.017 0.000 0.288 120 V C -0.051 175.995 176.094 -0.080 0.000 0.615 120 V CA 0.565 62.842 62.300 -0.038 0.000 0.619 120 V CB -1.749 30.058 31.823 -0.027 0.000 0.296 120 V HN 0.336 nan 8.190 nan 0.000 0.834 121 D N 1.384 121.747 120.400 -0.063 0.000 2.453 121 D HA 0.425 5.075 4.640 0.017 0.000 0.223 121 D C 1.392 177.593 176.300 -0.164 0.000 1.183 121 D CA 0.730 54.685 54.000 -0.074 0.000 0.933 121 D CB 1.074 41.901 40.800 0.046 0.000 1.038 121 D HN 0.378 nan 8.370 nan 0.000 0.513 122 G N 4.411 112.931 108.800 -0.465 0.000 2.459 122 G HA2 -0.209 3.761 3.960 0.017 0.000 0.217 122 G HA3 -0.209 3.761 3.960 0.017 0.000 0.217 122 G C -0.774 173.853 174.900 -0.456 0.000 1.183 122 G CA 0.380 44.953 45.100 -0.878 0.000 0.776 122 G HN 0.435 nan 8.290 nan 0.000 0.552 123 P HA -0.081 nan 4.420 nan 0.000 0.215 123 P C 2.280 179.623 177.300 0.071 0.000 1.157 123 P CA 2.176 65.308 63.100 0.054 0.000 0.868 123 P CB -0.215 31.571 31.700 0.145 0.000 0.788 124 A N 0.021 122.868 122.820 0.045 0.000 1.883 124 A HA -0.197 4.133 4.320 0.017 0.000 0.217 124 A C 2.179 179.881 177.584 0.198 0.000 1.186 124 A CA 1.525 53.585 52.037 0.039 0.000 0.624 124 A CB -1.765 17.283 19.000 0.080 0.000 0.822 124 A HN 0.156 nan 8.150 nan 0.000 0.444 125 L N 0.265 121.585 121.223 0.163 0.000 2.017 125 L HA -0.111 4.239 4.340 0.017 0.000 0.208 125 L C 2.420 179.469 176.870 0.299 0.000 1.073 125 L CA 2.162 57.134 54.840 0.220 0.000 0.745 125 L CB -1.027 41.118 42.059 0.144 0.000 0.894 125 L HN 0.255 nan 8.230 nan 0.000 0.432 126 V N 1.026 121.095 119.914 0.259 0.000 2.324 126 V HA -0.339 3.791 4.120 0.017 0.000 0.250 126 V C 3.062 179.349 176.094 0.321 0.000 1.060 126 V CA 1.791 64.260 62.300 0.283 0.000 1.042 126 V CB -1.299 30.672 31.823 0.247 0.000 0.650 126 V HN 0.622 nan 8.190 nan 0.000 0.450 127 A N -1.015 121.937 122.820 0.221 0.000 1.873 127 A HA -0.291 4.039 4.320 0.017 0.000 0.218 127 A C 2.139 179.823 177.584 0.166 0.000 1.193 127 A CA 2.114 54.249 52.037 0.163 0.000 0.629 127 A CB -0.892 18.109 19.000 0.003 0.000 0.826 127 A HN 0.681 nan 8.150 nan 0.000 0.447 128 H N -1.875 117.311 119.070 0.193 0.000 2.387 128 H HA -0.141 4.425 4.556 0.015 0.000 0.299 128 H C 2.118 177.535 175.328 0.149 0.000 1.090 128 H CA 1.674 57.803 56.048 0.136 0.000 1.332 128 H CB -0.345 29.483 29.762 0.109 0.000 1.386 128 H HN 0.702 nan 8.280 nan 0.000 0.516 129 H N 0.307 119.568 119.070 0.319 0.000 2.321 129 H HA -0.184 4.383 4.556 0.017 0.000 0.300 129 H C 2.259 177.852 175.328 0.441 0.000 1.087 129 H CA 1.873 58.179 56.048 0.431 0.000 1.319 129 H CB -0.326 29.733 29.762 0.495 0.000 1.379 129 H HN 0.352 nan 8.280 nan 0.000 0.501 130 Y N 1.211 121.802 120.300 0.485 0.000 2.128 130 Y HA -0.203 4.357 4.550 0.017 0.000 0.284 130 Y C 2.534 178.500 175.900 0.110 0.000 1.154 130 Y CA 1.815 60.128 58.100 0.354 0.000 1.149 130 Y CB -0.707 37.962 38.460 0.348 0.000 0.976 130 Y HN -0.029 nan 8.280 nan 0.000 0.505 131 V N 1.007 120.836 119.914 -0.142 0.000 2.358 131 V HA -0.249 3.881 4.120 0.017 0.000 0.246 131 V C 2.574 178.433 176.094 -0.392 0.000 1.047 131 V CA 2.085 64.099 62.300 -0.476 0.000 1.035 131 V CB -0.567 30.931 31.823 -0.542 0.000 0.658 131 V HN 0.306 nan 8.190 nan 0.000 0.452 132 R N -0.881 119.459 120.500 -0.267 0.000 2.056 132 R HA -0.043 4.307 4.340 0.017 0.000 0.227 132 R C 2.212 178.422 176.300 -0.151 0.000 1.149 132 R CA 1.619 57.578 56.100 -0.234 0.000 0.937 132 R CB -1.073 28.965 30.300 -0.437 0.000 0.835 132 R HN 0.528 nan 8.270 nan 0.000 0.430 133 Y N 0.585 120.862 120.300 -0.040 0.000 2.200 133 Y HA -0.106 4.456 4.550 0.019 0.000 0.290 133 Y C 2.213 178.002 175.900 -0.185 0.000 1.137 133 Y CA 0.600 58.658 58.100 -0.070 0.000 1.163 133 Y CB -0.647 37.702 38.460 -0.185 0.000 0.988 133 Y HN -0.060 nan 8.280 nan 0.000 0.518 134 L N -0.220 120.907 121.223 -0.161 0.000 2.131 134 L HA -0.067 4.283 4.340 0.017 0.000 0.210 134 L C 2.423 179.230 176.870 -0.105 0.000 1.092 134 L CA 1.822 56.516 54.840 -0.243 0.000 0.759 134 L CB -1.168 40.672 42.059 -0.365 0.000 0.903 134 L HN 0.245 nan 8.230 nan 0.000 0.435 135 G N -1.270 107.492 108.800 -0.062 0.000 2.421 135 G HA2 -0.253 3.716 3.960 0.017 0.000 0.216 135 G HA3 -0.253 3.716 3.960 0.017 0.000 0.216 135 G C 1.267 176.281 174.900 0.190 0.000 1.171 135 G CA 0.769 45.922 45.100 0.089 0.000 0.775 135 G HN 0.363 nan 8.290 nan 0.000 0.543 136 D N 0.697 121.234 120.400 0.229 0.000 2.149 136 D HA -0.079 4.571 4.640 0.017 0.000 0.198 136 D C 2.360 178.827 176.300 0.278 0.000 0.990 136 D CA 0.613 54.828 54.000 0.358 0.000 0.839 136 D CB -0.236 40.802 40.800 0.396 0.000 0.948 136 D HN 0.307 nan 8.370 nan 0.000 0.460 137 L N -0.040 121.206 121.223 0.038 0.000 2.599 137 L HA 0.030 4.380 4.340 0.017 0.000 0.230 137 L C 1.507 178.391 176.870 0.025 0.000 1.141 137 L CA 0.123 54.913 54.840 -0.084 0.000 0.877 137 L CB 0.153 42.054 42.059 -0.262 0.000 1.009 137 L HN -0.097 nan 8.230 nan 0.000 0.447 138 S N -1.033 114.718 115.700 0.086 0.000 3.465 138 S HA 0.211 4.691 4.470 0.017 0.000 0.179 138 S C 1.699 176.376 174.600 0.128 0.000 0.922 138 S CA 0.247 58.501 58.200 0.090 0.000 1.168 138 S CB -0.546 62.697 63.200 0.073 0.000 1.229 138 S HN 0.250 nan 8.310 nan 0.000 0.867 139 G N 1.216 110.116 108.800 0.166 0.000 2.475 139 G HA2 -0.105 3.865 3.960 0.017 0.000 0.220 139 G HA3 -0.105 3.865 3.960 0.017 0.000 0.220 139 G C 1.361 176.365 174.900 0.173 0.000 1.125 139 G CA 1.233 46.437 45.100 0.173 0.000 0.755 139 G HN 0.606 nan 8.290 nan 0.000 0.565 140 G N 0.061 109.023 108.800 0.269 0.000 2.475 140 G HA2 -0.214 3.756 3.960 0.017 0.000 0.220 140 G HA3 -0.214 3.756 3.960 0.017 0.000 0.220 140 G C 1.806 176.764 174.900 0.095 0.000 1.125 140 G CA 1.143 46.454 45.100 0.351 0.000 0.755 140 G HN 0.399 nan 8.290 nan 0.000 0.565 141 Q N 0.182 120.062 119.800 0.134 0.000 2.124 141 Q HA -0.038 4.312 4.340 0.017 0.000 0.202 141 Q C 2.922 178.902 176.000 -0.034 0.000 0.977 141 Q CA 0.941 56.783 55.803 0.066 0.000 0.850 141 Q CB -0.761 28.033 28.738 0.093 0.000 0.901 141 Q HN 0.453 nan 8.270 nan 0.000 0.429 142 V N 1.087 120.986 119.914 -0.025 0.000 2.379 142 V HA -0.205 3.925 4.120 0.017 0.000 0.245 142 V C 2.339 178.362 176.094 -0.118 0.000 1.044 142 V CA 1.168 63.437 62.300 -0.051 0.000 1.036 142 V CB -0.553 31.266 31.823 -0.007 0.000 0.664 142 V HN 0.238 nan 8.190 nan 0.000 0.453 143 I N 0.830 121.310 120.570 -0.150 0.000 2.118 143 I HA -0.305 3.874 4.170 0.017 0.000 0.241 143 I C 2.735 178.603 176.117 -0.416 0.000 1.070 143 I CA 1.777 62.935 61.300 -0.237 0.000 1.327 143 I CB -0.705 37.190 38.000 -0.175 0.000 1.034 143 I HN 0.307 nan 8.210 nan 0.000 0.405 144 A N 0.668 123.116 122.820 -0.620 0.000 1.908 144 A HA -0.273 4.057 4.320 0.017 0.000 0.218 144 A C 2.342 179.786 177.584 -0.234 0.000 1.181 144 A CA 2.058 53.810 52.037 -0.475 0.000 0.627 144 A CB -0.562 18.259 19.000 -0.298 0.000 0.818 144 A HN 0.287 nan 8.150 nan 0.000 0.445 145 R N -0.761 119.632 120.500 -0.179 0.000 2.081 145 R HA -0.034 4.316 4.340 0.017 0.000 0.235 145 R C 1.966 178.147 176.300 -0.199 0.000 1.131 145 R CA 1.925 57.938 56.100 -0.144 0.000 0.960 145 R CB -0.485 29.749 30.300 -0.111 0.000 0.856 145 R HN 0.439 nan 8.270 nan 0.000 0.436 146 M N -0.464 119.005 119.600 -0.220 0.000 2.319 146 M HA -0.033 4.457 4.480 0.017 0.000 0.265 146 M C 1.709 177.844 176.300 -0.274 0.000 1.068 146 M CA 1.093 56.234 55.300 -0.266 0.000 1.118 146 M CB -0.538 31.980 32.600 -0.137 0.000 1.395 146 M HN 0.130 nan 8.290 nan 0.000 0.435 147 M N -0.077 119.366 119.600 -0.260 0.000 2.175 147 M HA -0.147 4.343 4.480 0.017 0.000 0.264 147 M C 2.008 178.208 176.300 -0.168 0.000 1.063 147 M CA 1.520 56.675 55.300 -0.242 0.000 1.119 147 M CB -1.343 30.918 32.600 -0.565 0.000 1.377 147 M HN 0.360 nan 8.290 nan 0.000 0.415 148 Q N -0.412 119.288 119.800 -0.167 0.000 2.046 148 Q HA -0.169 4.181 4.340 0.017 0.000 0.200 148 Q C 2.251 178.165 176.000 -0.144 0.000 0.975 148 Q CA 1.520 57.257 55.803 -0.111 0.000 0.836 148 Q CB -0.269 28.420 28.738 -0.083 0.000 0.896 148 Q HN 0.498 nan 8.270 nan 0.000 0.428 149 R N -0.114 120.245 120.500 -0.234 0.000 2.062 149 R HA -0.154 4.196 4.340 0.017 0.000 0.231 149 R C 2.065 178.175 176.300 -0.316 0.000 1.136 149 R CA 1.443 57.365 56.100 -0.296 0.000 0.948 149 R CB -0.091 29.954 30.300 -0.425 0.000 0.845 149 R HN 0.334 nan 8.270 nan 0.000 0.430 150 H N -1.144 117.697 119.070 -0.381 0.000 2.372 150 H HA -0.046 4.521 4.556 0.019 0.000 0.301 150 H C 0.996 176.050 175.328 -0.456 0.000 1.065 150 H CA 1.441 57.155 56.048 -0.556 0.000 1.364 150 H CB 0.059 29.187 29.762 -1.056 0.000 1.406 150 H HN 0.405 nan 8.280 nan 0.000 0.521 151 Y N -1.164 119.161 120.300 0.042 0.000 2.481 151 Y HA 0.291 4.854 4.550 0.021 0.000 0.247 151 Y C 1.574 177.464 175.900 -0.017 0.000 1.151 151 Y CA 0.019 58.119 58.100 0.000 0.000 1.238 151 Y CB 1.080 39.526 38.460 -0.024 0.000 1.179 151 Y HN 0.204 nan 8.280 nan 0.000 0.524 152 G N 1.221 110.061 108.800 0.067 0.000 2.160 152 G HA2 -0.284 3.686 3.960 0.017 0.000 0.251 152 G HA3 -0.284 3.686 3.960 0.017 0.000 0.251 152 G C -0.063 174.861 174.900 0.040 0.000 1.008 152 G CA 0.159 45.281 45.100 0.037 0.000 0.724 152 G HN 0.129 nan 8.290 nan 0.000 0.514 153 V N 1.076 121.012 119.914 0.037 0.000 2.585 153 V HA 0.165 4.295 4.120 0.017 0.000 0.296 153 V C 1.091 177.202 176.094 0.029 0.000 1.035 153 V CA -0.360 61.960 62.300 0.033 0.000 1.084 153 V CB 1.364 33.178 31.823 -0.013 0.000 0.953 153 V HN 0.449 nan 8.190 nan 0.000 0.483 154 D N 6.611 127.039 120.400 0.046 0.000 2.458 154 D HA 0.061 4.711 4.640 0.017 0.000 0.243 154 D C -1.529 174.818 176.300 0.079 0.000 1.146 154 D CA -1.260 52.770 54.000 0.051 0.000 0.877 154 D CB 1.943 42.772 40.800 0.049 0.000 1.176 154 D HN 0.271 nan 8.370 nan 0.000 0.461 155 P HA -0.114 nan 4.420 nan 0.000 0.219 155 P C 0.673 178.118 177.300 0.242 0.000 1.146 155 P CA 1.041 64.245 63.100 0.173 0.000 0.808 155 P CB 0.245 32.010 31.700 0.109 0.000 0.779 156 E N -0.759 119.528 120.200 0.145 0.000 2.418 156 E HA 0.005 4.365 4.350 0.017 0.000 0.197 156 E C 1.541 178.200 176.600 0.098 0.000 1.026 156 E CA 0.518 56.996 56.400 0.130 0.000 0.862 156 E CB -0.263 29.484 29.700 0.078 0.000 0.799 156 E HN 0.172 nan 8.360 nan 0.000 0.518 157 A N 0.264 123.140 122.820 0.093 0.000 2.337 157 A HA 0.168 4.498 4.320 0.017 0.000 0.227 157 A C 1.100 178.750 177.584 0.110 0.000 1.259 157 A CA 0.018 52.102 52.037 0.078 0.000 0.870 157 A CB 0.141 19.193 19.000 0.087 0.000 0.927 157 A HN 0.125 nan 8.150 nan 0.000 0.497 158 L N -1.174 120.096 121.223 0.079 0.000 3.202 158 L HA 0.231 4.581 4.340 0.017 0.000 0.278 158 L C 1.964 178.572 176.870 -0.437 0.000 1.268 158 L CA 0.113 54.980 54.840 0.045 0.000 1.034 158 L CB 0.488 42.633 42.059 0.143 0.000 1.407 158 L HN 0.388 nan 8.230 nan 0.000 0.581 159 G N 0.469 109.090 108.800 -0.300 0.000 2.475 159 G HA2 -0.349 3.621 3.960 0.017 0.000 0.220 159 G HA3 -0.349 3.621 3.960 0.017 0.000 0.220 159 G C 1.356 176.015 174.900 -0.402 0.000 1.125 159 G CA 0.658 45.563 45.100 -0.325 0.000 0.755 159 G HN 0.414 nan 8.290 nan 0.000 0.565 160 F N 0.754 120.401 119.950 -0.505 0.000 2.115 160 F HA -0.202 4.338 4.527 0.021 0.000 0.300 160 F C 2.220 177.528 175.800 -0.820 0.000 1.092 160 F CA 1.608 59.195 58.000 -0.688 0.000 1.245 160 F CB -0.153 38.389 39.000 -0.764 0.000 0.995 160 F HN 0.255 nan 8.300 nan 0.000 0.481 161 Y N -1.482 118.644 120.300 -0.289 0.000 2.544 161 Y HA -0.014 4.544 4.550 0.014 0.000 0.286 161 Y C 2.117 177.996 175.900 -0.034 0.000 1.141 161 Y CA 0.977 58.989 58.100 -0.146 0.000 1.299 161 Y CB -0.623 37.895 38.460 0.096 0.000 1.030 161 Y HN 0.243 nan 8.280 nan 0.000 0.543 162 H N -1.891 117.156 119.070 -0.038 0.000 2.482 162 H HA 0.024 4.590 4.556 0.018 0.000 0.286 162 H C -0.087 175.290 175.328 0.082 0.000 1.017 162 H CA 0.099 56.173 56.048 0.044 0.000 1.322 162 H CB 0.010 29.780 29.762 0.013 0.000 1.426 162 H HN 0.077 nan 8.280 nan 0.000 0.546 163 F N 2.074 122.018 119.950 -0.009 0.000 2.667 163 F HA -0.231 4.306 4.527 0.016 0.000 0.250 163 F C 0.559 176.329 175.800 -0.050 0.000 1.029 163 F CA 0.282 58.228 58.000 -0.089 0.000 0.944 163 F CB -1.406 37.498 39.000 -0.160 0.000 0.994 163 F HN 0.352 nan 8.300 nan 0.000 0.842 164 E N 1.252 121.486 120.200 0.056 0.000 2.480 164 E HA 0.304 4.664 4.350 0.017 0.000 0.258 164 E C 1.388 178.015 176.600 0.045 0.000 0.984 164 E CA 1.031 57.460 56.400 0.047 0.000 0.930 164 E CB 0.309 30.024 29.700 0.024 0.000 0.936 164 E HN 0.803 nan 8.360 nan 0.000 0.466 165 G N 4.112 112.936 108.800 0.041 0.000 2.238 165 G HA2 -0.222 3.748 3.960 0.017 0.000 0.217 165 G HA3 -0.222 3.748 3.960 0.017 0.000 0.217 165 G C 0.165 175.084 174.900 0.032 0.000 0.996 165 G CA 0.003 45.126 45.100 0.038 0.000 0.632 165 G HN 0.537 nan 8.290 nan 0.000 0.503 166 I N 1.347 121.926 120.570 0.016 0.000 2.404 166 I HA 0.652 4.832 4.170 0.017 0.000 0.293 166 I C 1.084 177.208 176.117 0.013 0.000 0.992 166 I CA -0.281 61.004 61.300 -0.024 0.000 1.149 166 I CB 1.766 39.647 38.000 -0.199 0.000 1.315 166 I HN 0.206 nan 8.210 nan 0.000 0.446 167 A N 6.117 128.958 122.820 0.035 0.000 2.984 167 A HA 0.300 4.630 4.320 0.017 0.000 0.212 167 A C 0.151 177.761 177.584 0.043 0.000 2.164 167 A CA 0.081 52.141 52.037 0.039 0.000 0.982 167 A CB -0.200 18.826 19.000 0.043 0.000 1.352 167 A HN 0.637 nan 8.150 nan 0.000 0.491 168 K N 0.773 121.208 120.400 0.059 0.000 2.402 168 K HA 0.336 4.666 4.320 0.017 0.000 0.285 168 K C 0.081 176.734 176.600 0.089 0.000 1.054 168 K CA 0.057 56.382 56.287 0.064 0.000 1.001 168 K CB 0.281 32.818 32.500 0.062 0.000 0.946 168 K HN 0.273 nan 8.250 nan 0.000 0.473 169 L N 2.968 124.230 121.223 0.065 0.000 2.162 169 L HA 0.034 4.384 4.340 0.017 0.000 0.205 169 L C 2.033 178.963 176.870 0.100 0.000 1.086 169 L CA 1.552 56.432 54.840 0.066 0.000 0.778 169 L CB -0.390 41.680 42.059 0.017 0.000 0.928 169 L HN 0.781 nan 8.230 nan 0.000 0.446 170 K N -1.036 119.409 120.400 0.075 0.000 2.057 170 K HA -0.125 4.205 4.320 0.017 0.000 0.207 170 K C 1.945 178.593 176.600 0.081 0.000 1.049 170 K CA 1.425 57.754 56.287 0.069 0.000 0.931 170 K CB 0.023 32.553 32.500 0.050 0.000 0.714 170 K HN 0.144 nan 8.250 nan 0.000 0.440 171 V N 0.654 120.618 119.914 0.083 0.000 2.295 171 V HA -0.263 3.867 4.120 0.017 0.000 0.246 171 V C 2.057 178.205 176.094 0.089 0.000 1.049 171 V CA 1.918 64.262 62.300 0.074 0.000 1.024 171 V CB -0.618 31.247 31.823 0.070 0.000 0.648 171 V HN 0.378 nan 8.190 nan 0.000 0.447 172 Y N 0.982 121.297 120.300 0.025 0.000 2.128 172 Y HA -0.248 4.312 4.550 0.017 0.000 0.284 172 Y C 2.571 178.512 175.900 0.068 0.000 1.154 172 Y CA 1.952 60.073 58.100 0.034 0.000 1.149 172 Y CB -0.107 38.350 38.460 -0.004 0.000 0.976 172 Y HN 0.144 nan 8.280 nan 0.000 0.505 173 K N -0.283 120.246 120.400 0.214 0.000 2.097 173 K HA -0.175 4.155 4.320 0.017 0.000 0.206 173 K C 1.626 178.302 176.600 0.127 0.000 1.049 173 K CA 1.514 57.895 56.287 0.157 0.000 0.933 173 K CB -0.218 32.343 32.500 0.102 0.000 0.717 173 K HN 0.336 nan 8.250 nan 0.000 0.442 174 D N 1.037 121.485 120.400 0.081 0.000 2.117 174 D HA -0.144 4.506 4.640 0.017 0.000 0.197 174 D C 1.733 178.053 176.300 0.035 0.000 0.987 174 D CA 1.209 55.244 54.000 0.059 0.000 0.829 174 D CB -0.047 40.776 40.800 0.039 0.000 0.961 174 D HN 0.293 nan 8.370 nan 0.000 0.460 175 E N -0.688 119.502 120.200 -0.017 0.000 2.150 175 E HA -0.174 4.186 4.350 0.017 0.000 0.193 175 E C 1.909 178.459 176.600 -0.083 0.000 0.985 175 E CA 0.342 56.695 56.400 -0.080 0.000 0.814 175 E CB -0.134 29.474 29.700 -0.153 0.000 0.752 175 E HN 0.350 nan 8.360 nan 0.000 0.466 176 Y N 2.053 122.242 120.300 -0.184 0.000 2.128 176 Y HA -0.214 4.346 4.550 0.017 0.000 0.284 176 Y C 2.188 178.080 175.900 -0.014 0.000 1.154 176 Y CA 1.687 59.726 58.100 -0.102 0.000 1.149 176 Y CB 0.013 38.465 38.460 -0.012 0.000 0.976 176 Y HN -0.165 nan 8.280 nan 0.000 0.505 177 R N -0.007 120.649 120.500 0.259 0.000 2.096 177 R HA -0.191 4.159 4.340 0.017 0.000 0.235 177 R C 2.306 178.623 176.300 0.027 0.000 1.127 177 R CA 1.569 57.768 56.100 0.165 0.000 0.968 177 R CB -0.384 30.007 30.300 0.151 0.000 0.861 177 R HN 0.507 nan 8.270 nan 0.000 0.440 178 E N 1.245 121.442 120.200 -0.006 0.000 2.110 178 E HA -0.195 4.165 4.350 0.017 0.000 0.193 178 E C 1.549 178.098 176.600 -0.086 0.000 0.988 178 E CA 1.243 57.618 56.400 -0.042 0.000 0.804 178 E CB 0.211 29.885 29.700 -0.043 0.000 0.745 178 E HN 0.247 nan 8.360 nan 0.000 0.458 179 K N 0.244 120.561 120.400 -0.137 0.000 2.057 179 K HA -0.100 4.230 4.320 0.017 0.000 0.206 179 K C 2.293 178.776 176.600 -0.195 0.000 1.050 179 K CA 0.996 57.167 56.287 -0.194 0.000 0.935 179 K CB -0.117 32.213 32.500 -0.283 0.000 0.715 179 K HN 0.153 nan 8.250 nan 0.000 0.439 180 L N 1.430 122.538 121.223 -0.192 0.000 2.013 180 L HA -0.278 4.072 4.340 0.017 0.000 0.212 180 L C 1.944 178.760 176.870 -0.090 0.000 1.073 180 L CA 1.191 55.954 54.840 -0.129 0.000 0.753 180 L CB -0.621 41.402 42.059 -0.059 0.000 0.890 180 L HN 0.256 nan 8.230 nan 0.000 0.432 181 N N -0.014 118.646 118.700 -0.068 0.000 2.289 181 N HA -0.153 4.597 4.740 0.017 0.000 0.184 181 N C 1.378 176.851 175.510 -0.062 0.000 1.016 181 N CA 1.042 54.061 53.050 -0.052 0.000 0.872 181 N CB -0.404 38.062 38.487 -0.036 0.000 0.973 181 N HN 0.368 nan 8.380 nan 0.000 0.433 182 N N 0.316 118.966 118.700 -0.083 0.000 2.336 182 N HA 0.090 4.840 4.740 0.017 0.000 0.189 182 N C 0.097 175.540 175.510 -0.112 0.000 1.113 182 N CA -0.025 52.972 53.050 -0.089 0.000 0.858 182 N CB 0.510 38.942 38.487 -0.093 0.000 0.970 182 N HN 0.249 nan 8.380 nan 0.000 0.471 183 L N 1.638 122.783 121.223 -0.129 0.000 2.456 183 L HA 0.043 4.393 4.340 0.017 0.000 0.272 183 L C 0.522 177.323 176.870 -0.114 0.000 1.189 183 L CA 0.109 54.848 54.840 -0.168 0.000 0.846 183 L CB 0.523 42.481 42.059 -0.168 0.000 1.111 183 L HN -0.136 nan 8.230 nan 0.000 0.475 184 E N 5.565 125.688 120.200 -0.129 0.000 2.044 184 E HA 0.388 4.748 4.350 0.017 0.000 0.282 184 E C -0.765 175.832 176.600 -0.005 0.000 1.031 184 E CA -0.079 56.285 56.400 -0.061 0.000 0.824 184 E CB 1.039 30.704 29.700 -0.059 0.000 1.076 184 E HN 0.382 nan 8.360 nan 0.000 0.395 185 L N 1.862 123.098 121.223 0.023 0.000 2.385 185 L HA 0.295 4.645 4.340 0.017 0.000 0.273 185 L C 0.643 177.544 176.870 0.052 0.000 0.990 185 L CA -0.945 53.938 54.840 0.071 0.000 0.821 185 L CB 1.886 43.995 42.059 0.083 0.000 1.279 185 L HN 0.371 nan 8.230 nan 0.000 0.412 186 S N -0.226 115.511 115.700 0.061 0.000 2.589 186 S HA 0.069 4.549 4.470 0.017 0.000 0.265 186 S C 0.583 175.208 174.600 0.041 0.000 1.342 186 S CA -0.535 57.690 58.200 0.042 0.000 1.005 186 S CB 0.961 64.183 63.200 0.038 0.000 0.909 186 S HN 0.625 nan 8.310 nan 0.000 0.555 187 D N 1.219 121.636 120.400 0.029 0.000 2.158 187 D HA -0.101 4.549 4.640 0.017 0.000 0.197 187 D C 1.800 178.122 176.300 0.037 0.000 0.995 187 D CA 1.717 55.734 54.000 0.028 0.000 0.846 187 D CB -0.359 40.453 40.800 0.019 0.000 0.941 187 D HN 0.728 nan 8.370 nan 0.000 0.456 188 E N 0.471 120.691 120.200 0.034 0.000 2.072 188 E HA -0.113 4.247 4.350 0.017 0.000 0.191 188 E C 2.175 178.814 176.600 0.066 0.000 0.985 188 E CA 0.773 57.193 56.400 0.034 0.000 0.801 188 E CB -0.187 29.518 29.700 0.008 0.000 0.750 188 E HN 0.379 nan 8.360 nan 0.000 0.452 189 Q N -0.088 119.756 119.800 0.074 0.000 2.123 189 Q HA -0.061 4.289 4.340 0.017 0.000 0.199 189 Q C 2.278 178.362 176.000 0.139 0.000 0.966 189 Q CA 0.980 56.855 55.803 0.121 0.000 0.845 189 Q CB -0.051 28.762 28.738 0.125 0.000 0.907 189 Q HN 0.123 nan 8.270 nan 0.000 0.439 190 R N 1.143 121.700 120.500 0.095 0.000 2.066 190 R HA -0.190 4.160 4.340 0.017 0.000 0.232 190 R C 2.148 178.489 176.300 0.067 0.000 1.131 190 R CA 1.681 57.823 56.100 0.071 0.000 0.955 190 R CB -0.084 30.242 30.300 0.044 0.000 0.851 190 R HN 0.291 nan 8.270 nan 0.000 0.432 191 E N -0.605 119.638 120.200 0.072 0.000 2.077 191 E HA -0.295 4.065 4.350 0.017 0.000 0.193 191 E C 1.846 178.505 176.600 0.098 0.000 0.989 191 E CA 1.667 58.107 56.400 0.067 0.000 0.800 191 E CB -0.283 29.452 29.700 0.058 0.000 0.746 191 E HN 0.479 nan 8.360 nan 0.000 0.452 192 H N 0.652 119.735 119.070 0.022 0.000 2.353 192 H HA -0.090 4.476 4.556 0.017 0.000 0.300 192 H C 2.133 177.482 175.328 0.035 0.000 1.090 192 H CA 1.822 57.886 56.048 0.026 0.000 1.327 192 H CB -0.284 29.491 29.762 0.021 0.000 1.383 192 H HN 0.273 nan 8.280 nan 0.000 0.508 193 L N -0.531 120.698 121.223 0.009 0.000 2.027 193 L HA -0.130 4.220 4.340 0.017 0.000 0.206 193 L C 2.143 178.988 176.870 -0.042 0.000 1.074 193 L CA 1.252 56.071 54.840 -0.036 0.000 0.745 193 L CB -0.248 41.839 42.059 0.046 0.000 0.898 193 L HN 0.317 nan 8.230 nan 0.000 0.433 194 L N -0.278 120.937 121.223 -0.013 0.000 2.046 194 L HA -0.249 4.101 4.340 0.017 0.000 0.208 194 L C 2.666 179.526 176.870 -0.017 0.000 1.077 194 L CA 1.461 56.294 54.840 -0.010 0.000 0.747 194 L CB -0.489 41.570 42.059 -0.001 0.000 0.896 194 L HN 0.224 nan 8.230 nan 0.000 0.432 195 K N -0.283 120.101 120.400 -0.028 0.000 2.057 195 K HA -0.226 4.104 4.320 0.017 0.000 0.207 195 K C 2.068 178.625 176.600 -0.071 0.000 1.049 195 K CA 1.355 57.621 56.287 -0.034 0.000 0.931 195 K CB -0.055 32.440 32.500 -0.008 0.000 0.714 195 K HN 0.092 nan 8.250 nan 0.000 0.440 196 E N 0.937 121.062 120.200 -0.126 0.000 2.110 196 E HA -0.135 4.225 4.350 0.017 0.000 0.193 196 E C 1.689 178.186 176.600 -0.172 0.000 0.988 196 E CA 1.297 57.608 56.400 -0.148 0.000 0.804 196 E CB -0.074 29.506 29.700 -0.200 0.000 0.745 196 E HN 0.305 nan 8.360 nan 0.000 0.458 197 A N -0.596 122.174 122.820 -0.084 0.000 1.898 197 A HA -0.149 4.181 4.320 0.017 0.000 0.216 197 A C 2.428 180.068 177.584 0.093 0.000 1.181 197 A CA 1.914 53.957 52.037 0.010 0.000 0.620 197 A CB -0.952 18.135 19.000 0.144 0.000 0.819 197 A HN 0.323 nan 8.150 nan 0.000 0.442 198 T N 0.345 114.933 114.554 0.056 0.000 2.708 198 T HA -0.133 4.227 4.350 0.017 0.000 0.266 198 T C 1.514 176.183 174.700 -0.053 0.000 1.037 198 T CA 1.653 63.782 62.100 0.048 0.000 1.146 198 T CB -0.449 68.412 68.868 -0.012 0.000 0.865 198 T HN 0.475 nan 8.240 nan 0.000 0.435 199 D N 1.278 121.585 120.400 -0.155 0.000 2.149 199 D HA -0.040 4.610 4.640 0.017 0.000 0.198 199 D C 2.282 178.325 176.300 -0.428 0.000 0.990 199 D CA 1.157 54.943 54.000 -0.358 0.000 0.839 199 D CB -0.480 40.147 40.800 -0.288 0.000 0.948 199 D HN 0.414 nan 8.370 nan 0.000 0.460 200 A N 0.095 122.765 122.820 -0.250 0.000 1.902 200 A HA -0.167 4.163 4.320 0.017 0.000 0.217 200 A C 2.116 179.507 177.584 -0.321 0.000 1.181 200 A CA 1.015 52.900 52.037 -0.253 0.000 0.623 200 A CB -1.018 17.693 19.000 -0.483 0.000 0.818 200 A HN 0.188 nan 8.150 nan 0.000 0.443 201 F N -0.501 119.321 119.950 -0.214 0.000 2.186 201 F HA -0.126 4.410 4.527 0.014 0.000 0.299 201 F C 2.414 178.085 175.800 -0.215 0.000 1.090 201 F CA 1.279 59.173 58.000 -0.176 0.000 1.307 201 F CB -0.137 38.809 39.000 -0.090 0.000 1.019 201 F HN 0.035 nan 8.300 nan 0.000 0.489 202 V N -0.242 119.608 119.914 -0.107 0.000 2.287 202 V HA -0.334 3.796 4.120 0.017 0.000 0.248 202 V C 2.109 178.043 176.094 -0.267 0.000 1.053 202 V CA 1.948 64.121 62.300 -0.211 0.000 1.027 202 V CB -0.782 30.835 31.823 -0.344 0.000 0.646 202 V HN 0.245 nan 8.190 nan 0.000 0.447 203 F N 0.317 120.072 119.950 -0.325 0.000 2.095 203 F HA -0.186 4.348 4.527 0.012 0.000 0.298 203 F C 2.545 177.980 175.800 -0.609 0.000 1.104 203 F CA 1.692 59.366 58.000 -0.544 0.000 1.232 203 F CB -0.525 37.830 39.000 -1.074 0.000 0.987 203 F HN 0.184 nan 8.300 nan 0.000 0.475 204 N N -0.659 117.746 118.700 -0.492 0.000 2.166 204 N HA -0.238 4.512 4.740 0.017 0.000 0.186 204 N C 1.961 177.162 175.510 -0.514 0.000 1.019 204 N CA 1.219 53.935 53.050 -0.555 0.000 0.856 204 N CB -0.676 37.505 38.487 -0.509 0.000 0.993 204 N HN 0.435 nan 8.380 nan 0.000 0.426 205 H N 1.026 119.932 119.070 -0.272 0.000 2.353 205 H HA -0.110 4.461 4.556 0.024 0.000 0.300 205 H C 1.779 177.076 175.328 -0.052 0.000 1.090 205 H CA 1.575 57.570 56.048 -0.088 0.000 1.327 205 H CB 0.324 30.098 29.762 0.020 0.000 1.383 205 H HN 0.129 nan 8.280 nan 0.000 0.508 206 Q N 0.694 120.389 119.800 -0.176 0.000 2.167 206 Q HA -0.047 4.302 4.340 0.017 0.000 0.202 206 Q C 2.517 178.415 176.000 -0.170 0.000 0.970 206 Q CA 1.260 56.964 55.803 -0.164 0.000 0.855 206 Q CB -0.210 28.521 28.738 -0.012 0.000 0.911 206 Q HN 0.314 nan 8.270 nan 0.000 0.438 207 V N 0.243 120.033 119.914 -0.207 0.000 2.287 207 V HA -0.251 3.879 4.120 0.017 0.000 0.248 207 V C 1.811 177.839 176.094 -0.111 0.000 1.053 207 V CA 1.799 64.008 62.300 -0.151 0.000 1.027 207 V CB -0.713 31.013 31.823 -0.162 0.000 0.646 207 V HN 0.314 nan 8.190 nan 0.000 0.447 208 F N 0.857 120.708 119.950 -0.164 0.000 2.134 208 F HA -0.067 4.464 4.527 0.007 0.000 0.299 208 F C 2.469 178.130 175.800 -0.231 0.000 1.097 208 F CA 0.869 58.756 58.000 -0.187 0.000 1.264 208 F CB -1.584 37.416 39.000 0.001 0.000 1.001 208 F HN 0.116 nan 8.300 nan 0.000 0.479 209 A N 0.094 122.848 122.820 -0.109 0.000 1.902 209 A HA -0.192 4.138 4.320 0.017 0.000 0.217 209 A C 1.990 179.535 177.584 -0.065 0.000 1.181 209 A CA 2.112 54.083 52.037 -0.110 0.000 0.623 209 A CB -0.884 17.997 19.000 -0.199 0.000 0.818 209 A HN 0.270 nan 8.150 nan 0.000 0.443 210 D N -0.145 120.205 120.400 -0.085 0.000 2.144 210 D HA -0.061 4.589 4.640 0.017 0.000 0.200 210 D C 1.875 178.110 176.300 -0.109 0.000 0.978 210 D CA 0.776 54.735 54.000 -0.067 0.000 0.833 210 D CB -0.318 40.453 40.800 -0.050 0.000 0.961 210 D HN 0.436 nan 8.370 nan 0.000 0.470 211 L N 0.374 121.461 121.223 -0.227 0.000 2.131 211 L HA -0.070 4.280 4.340 0.017 0.000 0.210 211 L C 2.455 179.186 176.870 -0.231 0.000 1.092 211 L CA 1.332 55.928 54.840 -0.407 0.000 0.759 211 L CB -0.509 40.907 42.059 -1.071 0.000 0.903 211 L HN 0.095 nan 8.230 nan 0.000 0.435 212 G N -0.546 108.201 108.800 -0.089 0.000 2.443 212 G HA2 -0.199 3.771 3.960 0.017 0.000 0.219 212 G HA3 -0.199 3.771 3.960 0.017 0.000 0.219 212 G C 1.721 176.666 174.900 0.074 0.000 1.131 212 G CA 0.361 45.533 45.100 0.121 0.000 0.775 212 G HN 0.290 nan 8.290 nan 0.000 0.547 213 K N -0.412 120.002 120.400 0.024 0.000 2.116 213 K HA 0.301 4.631 4.320 0.017 0.000 0.203 213 K C 1.179 177.792 176.600 0.022 0.000 1.052 213 K CA 0.658 56.959 56.287 0.023 0.000 0.952 213 K CB 0.114 32.620 32.500 0.011 0.000 0.729 213 K HN 0.412 nan 8.250 nan 0.000 0.446 214 G N 0.000 108.806 108.800 0.011 0.000 5.446 214 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 214 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 214 G CA 0.000 45.107 45.100 0.011 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925