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 1njg_1_A DATA FIRST_RESID 4 DATA SEQUENCE QVLARKWRPQ TFADVVGQEH VLTALANGLS LGRIHHAYLF SGTRGVGKTS DATA SEQUENCE IARLLAKGLN CETGITATPC GVCDNCREIE QGRFVDLIEI DAASRTKVED DATA SEQUENCE TRDLLDNVQY APARGRFKVY LIDEVHMLSR HSFNALLKTL EEPPEHVKFL DATA SEQUENCE LATTDPQKLP VTILSRCLQF HLKALDVEQI RHQLEHILNE EHIAHEPRAL DATA SEQUENCE QLLARAAEGS LRDALSLTDQ AIASGDGQVS TQAVSAMLGT 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.016 176.000 0.027 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 5 V N 1.093 121.031 119.914 0.040 0.000 2.630 5 V HA 0.499 4.619 4.120 0.000 0.000 0.305 5 V C 1.159 177.330 176.094 0.128 0.000 1.046 5 V CA -0.773 61.568 62.300 0.068 0.000 0.934 5 V CB 1.360 33.212 31.823 0.048 0.000 1.003 5 V HN 0.898 nan 8.190 nan 0.000 0.451 6 L N 3.718 125.049 121.223 0.181 0.000 2.030 6 L HA -0.263 4.077 4.340 0.000 0.000 0.222 6 L C 2.908 179.962 176.870 0.307 0.000 1.082 6 L CA 2.584 57.623 54.840 0.331 0.000 0.785 6 L CB -0.983 41.132 42.059 0.094 0.000 0.895 6 L HN 0.950 nan 8.230 nan 0.000 0.439 7 A N -0.738 122.168 122.820 0.143 0.000 1.948 7 A HA -0.224 4.096 4.320 0.000 0.000 0.220 7 A C 2.465 180.114 177.584 0.109 0.000 1.177 7 A CA 1.776 53.876 52.037 0.106 0.000 0.636 7 A CB -0.446 18.589 19.000 0.057 0.000 0.815 7 A HN 0.329 nan 8.150 nan 0.000 0.449 8 R N -1.015 119.538 120.500 0.088 0.000 2.090 8 R HA 0.023 4.363 4.340 0.000 0.000 0.219 8 R C 2.241 178.552 176.300 0.019 0.000 1.100 8 R CA 1.201 57.327 56.100 0.042 0.000 0.991 8 R CB -0.324 29.986 30.300 0.017 0.000 0.893 8 R HN 0.593 nan 8.270 nan 0.000 0.443 9 K N -0.410 120.007 120.400 0.028 0.000 2.280 9 K HA -0.145 4.175 4.320 0.000 0.000 0.202 9 K C 0.355 176.745 176.600 -0.351 0.000 1.047 9 K CA 1.114 57.316 56.287 -0.143 0.000 0.942 9 K CB 0.084 32.504 32.500 -0.133 0.000 0.739 9 K HN 0.110 nan 8.250 nan 0.000 0.457 10 W N 1.845 123.131 121.300 -0.024 0.000 2.937 10 W HA 0.273 4.933 4.660 0.000 0.000 0.435 10 W C -0.407 176.100 176.519 -0.021 0.000 0.912 10 W CA -0.717 56.618 57.345 -0.018 0.000 2.209 10 W CB 0.278 29.733 29.460 -0.009 0.000 1.144 10 W HN -0.216 nan 8.180 nan 0.000 0.762 11 R N 1.429 121.961 120.500 0.055 0.000 2.491 11 R HA 0.151 4.491 4.340 0.000 0.000 0.283 11 R C -2.103 174.192 176.300 -0.008 0.000 1.072 11 R CA -1.499 54.615 56.100 0.023 0.000 1.048 11 R CB 0.023 30.311 30.300 -0.020 0.000 0.983 11 R HN -0.264 nan 8.270 nan 0.000 0.450 12 P HA -0.052 nan 4.420 nan 0.000 0.264 12 P C -0.124 177.127 177.300 -0.083 0.000 1.193 12 P CA 0.261 63.347 63.100 -0.024 0.000 0.763 12 P CB 0.755 32.444 31.700 -0.018 0.000 0.810 13 Q N 0.283 120.024 119.800 -0.099 0.000 2.317 13 Q HA 0.145 4.485 4.340 0.000 0.000 0.220 13 Q C 0.544 176.433 176.000 -0.185 0.000 0.873 13 Q CA 0.765 56.485 55.803 -0.138 0.000 0.936 13 Q CB 0.806 29.468 28.738 -0.127 0.000 1.105 13 Q HN 0.426 nan 8.270 nan 0.000 0.520 14 T N -1.584 112.865 114.554 -0.175 0.000 2.853 14 T HA 0.345 4.696 4.350 0.000 0.000 0.311 14 T C -0.047 174.555 174.700 -0.164 0.000 1.307 14 T CA -0.536 61.417 62.100 -0.245 0.000 1.019 14 T CB 0.364 69.144 68.868 -0.147 0.000 1.264 14 T HN -0.179 nan 8.240 nan 0.000 0.497 15 F N 1.935 121.853 119.950 -0.053 0.000 2.147 15 F HA -0.017 4.510 4.527 0.000 0.000 0.301 15 F C 2.741 178.517 175.800 -0.040 0.000 1.084 15 F CA 1.650 59.618 58.000 -0.054 0.000 1.268 15 F CB -1.127 37.839 39.000 -0.057 0.000 1.009 15 F HN 0.735 nan 8.300 nan 0.000 0.486 16 A N -0.065 122.835 122.820 0.133 0.000 1.940 16 A HA -0.210 4.110 4.320 0.000 0.000 0.219 16 A C 1.864 179.477 177.584 0.048 0.000 1.176 16 A CA 2.077 54.157 52.037 0.073 0.000 0.631 16 A CB -0.818 18.208 19.000 0.043 0.000 0.814 16 A HN 0.291 nan 8.150 nan 0.000 0.446 17 D N -0.551 119.870 120.400 0.035 0.000 2.348 17 D HA 0.068 4.708 4.640 0.000 0.000 0.216 17 D C 0.457 176.787 176.300 0.051 0.000 0.970 17 D CA 0.240 54.265 54.000 0.041 0.000 0.889 17 D CB -0.271 40.545 40.800 0.027 0.000 0.912 17 D HN 0.196 nan 8.370 nan 0.000 0.524 18 V N 1.382 121.329 119.914 0.055 0.000 2.637 18 V HA 0.030 4.150 4.120 0.000 0.000 0.296 18 V C 0.600 176.714 176.094 0.034 0.000 1.046 18 V CA -0.422 61.909 62.300 0.052 0.000 1.066 18 V CB 1.738 33.604 31.823 0.072 0.000 0.968 18 V HN -0.180 nan 8.190 nan 0.000 0.483 19 V N 5.579 125.510 119.914 0.028 0.000 2.432 19 V HA 0.732 4.852 4.120 0.000 0.000 0.275 19 V C 0.917 177.014 176.094 0.005 0.000 1.043 19 V CA 0.883 63.191 62.300 0.014 0.000 0.925 19 V CB 0.244 32.078 31.823 0.018 0.000 0.985 19 V HN 1.353 nan 8.190 nan 0.000 0.466 20 G N 4.051 112.842 108.800 -0.014 0.000 2.593 20 G HA2 -0.184 3.777 3.960 0.000 0.000 0.237 20 G HA3 -0.184 3.777 3.960 0.000 0.000 0.237 20 G C -0.044 174.840 174.900 -0.027 0.000 1.312 20 G CA -0.084 45.002 45.100 -0.023 0.000 0.896 20 G HN 1.087 nan 8.290 nan 0.000 0.574 21 Q N -1.228 118.560 119.800 -0.020 0.000 2.461 21 Q HA -0.235 4.106 4.340 0.000 0.000 0.273 21 Q C 1.297 177.257 176.000 -0.067 0.000 1.163 21 Q CA 1.942 57.740 55.803 -0.009 0.000 0.929 21 Q CB -1.926 26.822 28.738 0.017 0.000 1.334 21 Q HN 0.966 nan 8.270 nan 0.000 0.499 22 E N 0.112 120.225 120.200 -0.146 0.000 2.113 22 E HA -0.263 4.087 4.350 0.000 0.000 0.210 22 E C 1.493 177.979 176.600 -0.189 0.000 1.040 22 E CA 1.878 58.151 56.400 -0.212 0.000 0.847 22 E CB -0.149 29.351 29.700 -0.333 0.000 0.755 22 E HN 0.631 nan 8.360 nan 0.000 0.459 23 H N -0.374 118.698 119.070 0.005 0.000 2.353 23 H HA -0.085 4.471 4.556 0.000 0.000 0.300 23 H C 2.385 177.712 175.328 -0.002 0.000 1.090 23 H CA 1.286 57.348 56.048 0.022 0.000 1.327 23 H CB -0.471 29.331 29.762 0.067 0.000 1.383 23 H HN 0.067 nan 8.280 nan 0.000 0.508 24 V N 1.453 121.405 119.914 0.063 0.000 2.358 24 V HA -0.207 3.913 4.120 0.000 0.000 0.246 24 V C 2.880 178.740 176.094 -0.391 0.000 1.047 24 V CA 1.203 63.380 62.300 -0.205 0.000 1.035 24 V CB -0.685 31.021 31.823 -0.195 0.000 0.658 24 V HN 0.229 nan 8.190 nan 0.000 0.452 25 L N -0.292 120.769 121.223 -0.271 0.000 2.046 25 L HA -0.183 4.157 4.340 0.000 0.000 0.208 25 L C 2.672 179.349 176.870 -0.322 0.000 1.077 25 L CA 2.020 56.645 54.840 -0.358 0.000 0.747 25 L CB -1.152 40.803 42.059 -0.173 0.000 0.896 25 L HN 0.341 nan 8.230 nan 0.000 0.432 26 T N 0.026 114.488 114.554 -0.154 0.000 2.684 26 T HA -0.187 4.163 4.350 0.000 0.000 0.267 26 T C 1.997 176.656 174.700 -0.068 0.000 1.036 26 T CA 1.470 63.523 62.100 -0.078 0.000 1.148 26 T CB -0.216 68.655 68.868 0.005 0.000 0.863 26 T HN 0.460 nan 8.240 nan 0.000 0.436 27 A N 0.863 123.661 122.820 -0.037 0.000 1.933 27 A HA 0.051 4.371 4.320 0.000 0.000 0.218 27 A C 2.297 179.884 177.584 0.006 0.000 1.175 27 A CA 1.123 53.199 52.037 0.065 0.000 0.628 27 A CB -0.687 18.492 19.000 0.299 0.000 0.814 27 A HN 0.472 nan 8.150 nan 0.000 0.444 28 L N -1.166 119.899 121.223 -0.262 0.000 2.095 28 L HA -0.088 4.252 4.340 0.000 0.000 0.204 28 L C 3.113 179.800 176.870 -0.305 0.000 1.080 28 L CA 0.841 55.479 54.840 -0.336 0.000 0.759 28 L CB -0.603 40.992 42.059 -0.773 0.000 0.914 28 L HN 0.439 nan 8.230 nan 0.000 0.439 29 A N 0.717 123.288 122.820 -0.415 0.000 1.851 29 A HA -0.231 4.089 4.320 0.000 0.000 0.216 29 A C 2.022 179.606 177.584 -0.001 0.000 1.195 29 A CA 2.054 54.015 52.037 -0.127 0.000 0.622 29 A CB -0.657 18.291 19.000 -0.086 0.000 0.831 29 A HN 0.420 nan 8.150 nan 0.000 0.444 30 N N 0.177 118.870 118.700 -0.011 0.000 2.166 30 N HA -0.112 4.628 4.740 0.000 0.000 0.186 30 N C 1.810 177.352 175.510 0.054 0.000 1.019 30 N CA 1.480 54.547 53.050 0.030 0.000 0.856 30 N CB -0.899 37.608 38.487 0.033 0.000 0.993 30 N HN 0.499 nan 8.380 nan 0.000 0.426 31 G N 1.242 110.084 108.800 0.071 0.000 2.421 31 G HA2 -0.165 3.796 3.960 0.000 0.000 0.216 31 G HA3 -0.165 3.796 3.960 0.000 0.000 0.216 31 G C 1.706 176.668 174.900 0.102 0.000 1.171 31 G CA 0.438 45.605 45.100 0.112 0.000 0.775 31 G HN 0.227 nan 8.290 nan 0.000 0.543 32 L N 0.814 122.100 121.223 0.106 0.000 2.056 32 L HA -0.064 4.276 4.340 0.000 0.000 0.207 32 L C 3.153 180.080 176.870 0.096 0.000 1.078 32 L CA 1.305 56.215 54.840 0.117 0.000 0.749 32 L CB -0.316 41.841 42.059 0.164 0.000 0.901 32 L HN 0.146 nan 8.230 nan 0.000 0.433 33 S N -0.253 115.497 115.700 0.084 0.000 2.442 33 S HA -0.078 4.392 4.470 0.000 0.000 0.236 33 S C 1.520 176.153 174.600 0.055 0.000 1.007 33 S CA 0.980 59.219 58.200 0.066 0.000 0.965 33 S CB -0.091 63.144 63.200 0.057 0.000 0.773 33 S HN 0.180 nan 8.310 nan 0.000 0.504 34 L N 0.101 121.357 121.223 0.055 0.000 2.693 34 L HA 0.376 4.716 4.340 0.000 0.000 0.235 34 L C 1.571 178.466 176.870 0.041 0.000 1.127 34 L CA 0.479 55.345 54.840 0.043 0.000 0.914 34 L CB -0.483 41.599 42.059 0.037 0.000 1.193 34 L HN 0.346 nan 8.230 nan 0.000 0.502 35 G N 0.107 108.940 108.800 0.055 0.000 2.155 35 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 35 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 35 G C 0.647 175.563 174.900 0.026 0.000 0.983 35 G CA -0.100 45.035 45.100 0.058 0.000 0.676 35 G HN 0.246 nan 8.290 nan 0.000 0.528 36 R N 0.220 120.726 120.500 0.011 0.000 2.565 36 R HA 0.475 4.815 4.340 0.000 0.000 0.286 36 R C 0.121 176.374 176.300 -0.078 0.000 1.256 36 R CA -0.114 55.953 56.100 -0.056 0.000 1.238 36 R CB 0.056 30.340 30.300 -0.028 0.000 1.153 36 R HN 0.425 nan 8.270 nan 0.000 0.553 37 I N 2.554 123.049 120.570 -0.125 0.000 2.465 37 I HA 0.296 4.466 4.170 0.000 0.000 0.291 37 I C 0.676 176.621 176.117 -0.287 0.000 1.014 37 I CA -0.885 60.377 61.300 -0.062 0.000 1.093 37 I CB 1.804 39.816 38.000 0.020 0.000 1.267 37 I HN 0.304 nan 8.210 nan 0.000 0.431 38 H N 4.230 123.205 119.070 -0.158 0.000 2.505 38 H HA 0.284 4.840 4.556 0.000 0.000 0.358 38 H C 0.444 175.567 175.328 -0.342 0.000 1.304 38 H CA -0.345 55.450 56.048 -0.421 0.000 1.393 38 H CB 1.292 30.680 29.762 -0.624 0.000 1.591 38 H HN 0.586 nan 8.280 nan 0.000 0.595 39 H N -0.223 118.872 119.070 0.041 0.000 2.372 39 H HA 0.209 4.765 4.556 0.000 0.000 0.301 39 H C 0.436 175.863 175.328 0.166 0.000 1.065 39 H CA 0.911 57.027 56.048 0.114 0.000 1.364 39 H CB 0.432 30.261 29.762 0.112 0.000 1.406 39 H HN 0.529 nan 8.280 nan 0.000 0.521 40 A N 0.222 123.121 122.820 0.131 0.000 2.449 40 A HA 0.570 4.890 4.320 0.000 0.000 0.302 40 A C -1.736 175.760 177.584 -0.147 0.000 1.048 40 A CA -0.563 51.567 52.037 0.155 0.000 0.708 40 A CB 1.418 20.515 19.000 0.161 0.000 1.274 40 A HN 0.089 nan 8.150 nan 0.000 0.410 41 Y N 0.309 120.657 120.300 0.081 0.000 2.485 41 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 41 Y C -0.418 175.402 175.900 -0.133 0.000 0.998 41 Y CA -0.933 57.111 58.100 -0.095 0.000 1.059 41 Y CB 2.239 40.710 38.460 0.019 0.000 1.234 41 Y HN 0.588 nan 8.280 nan 0.000 0.461 42 L N 3.843 124.927 121.223 -0.232 0.000 2.372 42 L HA 0.607 4.947 4.340 0.000 0.000 0.274 42 L C -1.966 174.731 176.870 -0.289 0.000 0.988 42 L CA -0.721 54.032 54.840 -0.145 0.000 0.833 42 L CB 0.242 42.219 42.059 -0.136 0.000 1.236 42 L HN 0.411 nan 8.230 nan 0.000 0.410 43 F N 3.598 123.629 119.950 0.136 0.000 2.404 43 F HA 0.640 5.168 4.527 0.000 0.000 0.354 43 F C 0.645 176.499 175.800 0.090 0.000 1.122 43 F CA -0.259 57.825 58.000 0.141 0.000 1.080 43 F CB 1.727 40.817 39.000 0.149 0.000 1.131 43 F HN 0.566 nan 8.300 nan 0.000 0.471 44 S N 2.049 117.860 115.700 0.186 0.000 2.566 44 S HA 1.017 5.487 4.470 0.000 0.000 0.298 44 S C -0.373 174.331 174.600 0.172 0.000 1.083 44 S CA -0.444 57.848 58.200 0.153 0.000 0.978 44 S CB 2.110 65.376 63.200 0.110 0.000 1.073 44 S HN 1.256 nan 8.310 nan 0.000 0.491 45 G N 0.845 109.729 108.800 0.140 0.000 2.350 45 G HA2 0.405 4.365 3.960 0.000 0.000 0.304 45 G HA3 0.405 4.365 3.960 0.000 0.000 0.304 45 G C -0.469 174.486 174.900 0.092 0.000 1.421 45 G CA -0.249 44.925 45.100 0.122 0.000 0.934 45 G HN 1.413 nan 8.290 nan 0.000 0.632 46 T N -1.589 113.010 114.554 0.074 0.000 2.802 46 T HA 0.504 4.854 4.350 0.000 0.000 0.305 46 T C 0.831 175.568 174.700 0.061 0.000 1.053 46 T CA -0.025 62.111 62.100 0.059 0.000 1.058 46 T CB 1.078 69.974 68.868 0.047 0.000 0.988 46 T HN 0.884 nan 8.240 nan 0.000 0.539 47 R N 0.383 120.917 120.500 0.056 0.000 2.538 47 R HA 0.362 4.702 4.340 0.000 0.000 0.282 47 R C 1.471 177.798 176.300 0.045 0.000 1.009 47 R CA 1.370 57.502 56.100 0.054 0.000 1.063 47 R CB -0.711 29.619 30.300 0.050 0.000 0.945 47 R HN 1.241 nan 8.270 nan 0.000 0.414 48 G N 2.234 111.059 108.800 0.042 0.000 2.176 48 G HA2 -0.292 3.668 3.960 0.000 0.000 0.232 48 G HA3 -0.292 3.668 3.960 0.000 0.000 0.232 48 G C 0.440 175.362 174.900 0.036 0.000 0.986 48 G CA 0.206 45.327 45.100 0.035 0.000 0.643 48 G HN 0.848 nan 8.290 nan 0.000 0.522 49 V N -1.947 117.995 119.914 0.046 0.000 3.541 49 V HA 0.579 4.699 4.120 0.000 0.000 0.267 49 V C 1.885 178.006 176.094 0.045 0.000 1.213 49 V CA 1.248 63.579 62.300 0.051 0.000 1.149 49 V CB -0.151 31.714 31.823 0.070 0.000 0.822 49 V HN 2.202 nan 8.190 nan 0.000 0.462 50 G N 0.554 109.374 108.800 0.033 0.000 2.131 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.201 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.201 50 G C 0.640 175.532 174.900 -0.014 0.000 1.000 50 G CA 0.439 45.545 45.100 0.010 0.000 0.680 50 G HN 0.472 nan 8.290 nan 0.000 0.514 51 K N -0.127 120.280 120.400 0.012 0.000 2.020 51 K HA -0.160 4.160 4.320 0.000 0.000 0.212 51 K C 2.911 179.409 176.600 -0.171 0.000 1.050 51 K CA 2.292 58.573 56.287 -0.010 0.000 0.929 51 K CB -0.415 32.143 32.500 0.097 0.000 0.714 51 K HN 0.626 nan 8.250 nan 0.000 0.443 52 T N -1.386 113.109 114.554 -0.099 0.000 2.915 52 T HA -0.107 4.243 4.350 0.000 0.000 0.269 52 T C 2.111 176.715 174.700 -0.159 0.000 1.071 52 T CA 1.520 63.541 62.100 -0.131 0.000 1.132 52 T CB -0.157 68.680 68.868 -0.052 0.000 0.878 52 T HN 0.107 nan 8.240 nan 0.000 0.479 53 S N 1.121 116.751 115.700 -0.117 0.000 2.368 53 S HA -0.014 4.457 4.470 0.000 0.000 0.225 53 S C 1.998 176.512 174.600 -0.144 0.000 1.030 53 S CA 1.069 59.208 58.200 -0.102 0.000 0.999 53 S CB -0.608 62.559 63.200 -0.054 0.000 0.844 53 S HN 0.622 nan 8.310 nan 0.000 0.459 54 I N 1.370 121.827 120.570 -0.189 0.000 2.439 54 I HA -0.041 4.129 4.170 0.000 0.000 0.251 54 I C 2.784 178.692 176.117 -0.348 0.000 1.139 54 I CA 0.881 62.070 61.300 -0.184 0.000 1.438 54 I CB -0.543 37.376 38.000 -0.134 0.000 1.085 54 I HN 0.376 nan 8.210 nan 0.000 0.427 55 A N 0.807 123.226 122.820 -0.668 0.000 1.930 55 A HA -0.202 4.118 4.320 0.000 0.000 0.217 55 A C 2.441 179.868 177.584 -0.262 0.000 1.175 55 A CA 1.362 53.007 52.037 -0.653 0.000 0.627 55 A CB -0.539 18.067 19.000 -0.656 0.000 0.815 55 A HN 0.283 nan 8.150 nan 0.000 0.443 56 R N -0.609 119.764 120.500 -0.212 0.000 2.092 56 R HA 0.020 4.360 4.340 0.000 0.000 0.231 56 R C 1.914 178.111 176.300 -0.172 0.000 1.119 56 R CA 1.123 57.133 56.100 -0.150 0.000 0.970 56 R CB -0.327 29.898 30.300 -0.126 0.000 0.864 56 R HN 0.547 nan 8.270 nan 0.000 0.440 57 L N 0.525 121.628 121.223 -0.200 0.000 2.141 57 L HA -0.188 4.152 4.340 0.000 0.000 0.209 57 L C 2.291 178.970 176.870 -0.319 0.000 1.094 57 L CA 0.440 55.089 54.840 -0.318 0.000 0.763 57 L CB -0.345 41.467 42.059 -0.412 0.000 0.908 57 L HN 0.254 nan 8.230 nan 0.000 0.437 58 L N 0.224 121.388 121.223 -0.098 0.000 2.027 58 L HA -0.079 4.261 4.340 0.000 0.000 0.206 58 L C 2.645 179.470 176.870 -0.075 0.000 1.074 58 L CA 2.032 56.888 54.840 0.027 0.000 0.745 58 L CB -0.842 41.226 42.059 0.014 0.000 0.898 58 L HN 0.107 nan 8.230 nan 0.000 0.433 59 A N -0.500 122.262 122.820 -0.097 0.000 1.908 59 A HA -0.276 4.044 4.320 0.000 0.000 0.218 59 A C 2.467 179.994 177.584 -0.095 0.000 1.181 59 A CA 2.091 54.084 52.037 -0.073 0.000 0.627 59 A CB -0.658 18.309 19.000 -0.056 0.000 0.818 59 A HN 0.520 nan 8.150 nan 0.000 0.445 60 K N -0.935 119.370 120.400 -0.158 0.000 2.002 60 K HA -0.130 4.190 4.320 0.000 0.000 0.209 60 K C 2.102 178.606 176.600 -0.160 0.000 1.048 60 K CA 1.393 57.559 56.287 -0.202 0.000 0.930 60 K CB -0.555 31.801 32.500 -0.241 0.000 0.714 60 K HN 0.420 nan 8.250 nan 0.000 0.438 61 G N 1.040 109.739 108.800 -0.167 0.000 2.432 61 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 61 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 61 G C 1.453 176.354 174.900 0.002 0.000 1.135 61 G CA 0.600 45.642 45.100 -0.097 0.000 0.767 61 G HN 0.209 nan 8.290 nan 0.000 0.550 62 L N -0.001 121.231 121.223 0.016 0.000 2.217 62 L HA 0.070 4.410 4.340 0.000 0.000 0.211 62 L C 2.062 179.073 176.870 0.235 0.000 1.107 62 L CA 0.627 55.536 54.840 0.115 0.000 0.783 62 L CB -0.067 41.989 42.059 -0.005 0.000 0.919 62 L HN 0.139 nan 8.230 nan 0.000 0.442 63 N N -1.414 117.346 118.700 0.099 0.000 2.205 63 N HA 0.029 4.769 4.740 0.000 0.000 0.201 63 N C 0.256 175.751 175.510 -0.026 0.000 1.128 63 N CA -0.051 53.046 53.050 0.077 0.000 0.867 63 N CB 0.260 38.776 38.487 0.048 0.000 0.996 63 N HN 0.174 nan 8.380 nan 0.000 0.503 64 C N 2.137 121.404 119.300 -0.056 0.000 2.502 64 C HA -0.041 4.419 4.460 0.000 0.000 0.404 64 C C 1.902 176.868 174.990 -0.041 0.000 1.409 64 C CA 0.149 59.120 59.018 -0.077 0.000 1.648 64 C CB -0.142 27.555 27.740 -0.071 0.000 2.571 64 C HN 0.463 nan 8.230 nan 0.000 0.601 65 E N 1.506 121.677 120.200 -0.049 0.000 2.268 65 E HA -0.143 4.207 4.350 0.000 0.000 0.195 65 E C 1.982 178.568 176.600 -0.023 0.000 0.995 65 E CA 1.620 58.003 56.400 -0.028 0.000 0.836 65 E CB -0.019 29.664 29.700 -0.027 0.000 0.763 65 E HN 0.998 nan 8.360 nan 0.000 0.491 66 T N -2.053 112.485 114.554 -0.026 0.000 3.085 66 T HA 0.234 4.585 4.350 0.000 0.000 0.263 66 T C 0.865 175.559 174.700 -0.010 0.000 1.127 66 T CA 0.327 62.416 62.100 -0.019 0.000 1.103 66 T CB 0.412 69.266 68.868 -0.023 0.000 0.921 66 T HN 0.242 nan 8.240 nan 0.000 0.510 67 G N 0.588 109.386 108.800 -0.004 0.000 2.355 67 G HA2 0.163 4.123 3.960 0.000 0.000 0.619 67 G HA3 0.163 4.123 3.960 0.000 0.000 0.619 67 G C -1.013 173.909 174.900 0.037 0.000 1.337 67 G CA -0.875 44.233 45.100 0.013 0.000 0.993 67 G HN 0.432 nan 8.290 nan 0.000 0.599 68 I N 1.286 121.898 120.570 0.071 0.000 2.668 68 I HA 0.428 4.598 4.170 0.000 0.000 0.285 68 I C 0.964 177.126 176.117 0.076 0.000 1.168 68 I CA 1.060 62.426 61.300 0.111 0.000 1.424 68 I CB 1.001 39.102 38.000 0.168 0.000 1.377 68 I HN 0.734 nan 8.210 nan 0.000 0.560 69 T N 3.614 118.207 114.554 0.065 0.000 2.840 69 T HA 0.526 4.877 4.350 0.000 0.000 0.317 69 T C 0.302 175.048 174.700 0.078 0.000 1.401 69 T CA -0.012 62.123 62.100 0.058 0.000 1.028 69 T CB 1.586 70.468 68.868 0.022 0.000 1.317 69 T HN 0.552 nan 8.240 nan 0.000 0.495 70 A N 1.387 124.278 122.820 0.120 0.000 2.123 70 A HA 0.292 4.612 4.320 0.000 0.000 0.214 70 A C 1.248 178.880 177.584 0.081 0.000 1.152 70 A CA 1.230 53.411 52.037 0.241 0.000 0.728 70 A CB -0.348 18.814 19.000 0.270 0.000 0.814 70 A HN 1.122 nan 8.150 nan 0.000 0.464 71 T N -0.291 114.268 114.554 0.008 0.000 3.390 71 T HA 0.448 4.798 4.350 0.000 0.000 0.351 71 T C -2.866 171.785 174.700 -0.082 0.000 1.759 71 T CA -1.980 60.091 62.100 -0.048 0.000 1.561 71 T CB 0.528 69.390 68.868 -0.011 0.000 1.011 71 T HN 0.129 nan 8.240 nan 0.000 0.689 72 P HA 0.040 nan 4.420 nan 0.000 0.264 72 P C 1.679 178.910 177.300 -0.114 0.000 1.183 72 P CA -0.315 62.706 63.100 -0.133 0.000 0.763 72 P CB 0.646 32.231 31.700 -0.192 0.000 0.807 73 C N 1.662 120.907 119.300 -0.092 0.000 2.413 73 C HA 0.062 4.522 4.460 0.000 0.000 0.277 73 C C 2.110 177.044 174.990 -0.092 0.000 1.265 73 C CA 1.075 60.045 59.018 -0.080 0.000 1.752 73 C CB -1.980 25.721 27.740 -0.065 0.000 1.998 73 C HN 0.777 nan 8.230 nan 0.000 0.489 74 G N 0.087 108.821 108.800 -0.111 0.000 2.212 74 G HA2 -0.282 3.678 3.960 0.000 0.000 0.266 74 G HA3 -0.282 3.678 3.960 0.000 0.000 0.266 74 G C 0.862 175.702 174.900 -0.101 0.000 0.978 74 G CA 1.007 46.036 45.100 -0.117 0.000 0.632 74 G HN 1.756 nan 8.290 nan 0.000 0.537 75 V N -1.446 118.416 119.914 -0.086 0.000 3.605 75 V HA 0.413 4.533 4.120 0.000 0.000 0.284 75 V C 1.700 177.754 176.094 -0.067 0.000 1.386 75 V CA 0.484 62.741 62.300 -0.072 0.000 1.053 75 V CB -0.970 30.817 31.823 -0.060 0.000 0.857 75 V HN 1.288 nan 8.190 nan 0.000 0.436 76 C N -0.033 119.221 119.300 -0.076 0.000 2.470 76 C HA 0.483 4.943 4.460 0.000 0.000 0.350 76 C C 1.684 176.628 174.990 -0.077 0.000 1.341 76 C CA 0.141 59.118 59.018 -0.067 0.000 2.440 76 C CB 0.934 28.633 27.740 -0.069 0.000 2.295 76 C HN 0.495 nan 8.230 nan 0.000 0.645 77 D N 0.918 121.286 120.400 -0.053 0.000 2.117 77 D HA -0.112 4.528 4.640 0.000 0.000 0.198 77 D C 1.756 178.000 176.300 -0.092 0.000 0.982 77 D CA 1.545 55.522 54.000 -0.039 0.000 0.828 77 D CB -0.371 40.437 40.800 0.013 0.000 0.967 77 D HN 0.623 nan 8.370 nan 0.000 0.464 78 N N 0.690 119.297 118.700 -0.155 0.000 2.043 78 N HA -0.133 4.607 4.740 0.000 0.000 0.193 78 N C 2.065 177.257 175.510 -0.529 0.000 1.037 78 N CA 0.740 53.493 53.050 -0.496 0.000 0.851 78 N CB -0.960 37.262 38.487 -0.441 0.000 1.027 78 N HN 0.205 nan 8.380 nan 0.000 0.422 79 C N 1.273 120.385 119.300 -0.314 0.000 2.413 79 C HA -0.040 4.420 4.460 0.000 0.000 0.277 79 C C 2.654 177.519 174.990 -0.207 0.000 1.228 79 C CA 0.430 59.296 59.018 -0.254 0.000 1.731 79 C CB -0.828 26.803 27.740 -0.180 0.000 2.042 79 C HN 0.463 nan 8.230 nan 0.000 0.468 80 R N 0.773 121.180 120.500 -0.155 0.000 2.081 80 R HA -0.119 4.221 4.340 0.000 0.000 0.235 80 R C 1.991 178.233 176.300 -0.098 0.000 1.131 80 R CA 1.338 57.371 56.100 -0.110 0.000 0.960 80 R CB -0.583 29.670 30.300 -0.077 0.000 0.856 80 R HN 0.711 nan 8.270 nan 0.000 0.436 81 E N 0.612 120.751 120.200 -0.102 0.000 2.046 81 E HA -0.084 4.266 4.350 0.000 0.000 0.190 81 E C 2.174 178.739 176.600 -0.058 0.000 0.982 81 E CA 0.738 57.119 56.400 -0.030 0.000 0.800 81 E CB -0.136 29.625 29.700 0.100 0.000 0.756 81 E HN 0.284 nan 8.360 nan 0.000 0.449 82 I N 1.398 121.836 120.570 -0.220 0.000 2.335 82 I HA -0.249 3.921 4.170 0.000 0.000 0.251 82 I C 2.475 178.520 176.117 -0.121 0.000 1.129 82 I CA 1.026 62.208 61.300 -0.195 0.000 1.402 82 I CB -0.090 37.688 38.000 -0.370 0.000 1.069 82 I HN 0.060 nan 8.210 nan 0.000 0.424 83 E N 1.084 121.206 120.200 -0.130 0.000 2.274 83 E HA -0.190 4.160 4.350 0.000 0.000 0.194 83 E C 1.519 178.078 176.600 -0.068 0.000 0.996 83 E CA 1.199 57.536 56.400 -0.105 0.000 0.840 83 E CB 0.027 29.660 29.700 -0.112 0.000 0.772 83 E HN 0.489 nan 8.360 nan 0.000 0.491 84 Q N -1.083 118.687 119.800 -0.050 0.000 2.189 84 Q HA 0.281 4.621 4.340 0.000 0.000 0.221 84 Q C 0.590 176.586 176.000 -0.007 0.000 0.848 84 Q CA 0.237 56.024 55.803 -0.027 0.000 1.007 84 Q CB 0.723 29.448 28.738 -0.021 0.000 1.116 84 Q HN 0.330 nan 8.270 nan 0.000 0.481 85 G N 2.787 111.584 108.800 -0.006 0.000 2.337 85 G HA2 -0.364 3.596 3.960 0.000 0.000 0.290 85 G HA3 -0.364 3.596 3.960 0.000 0.000 0.290 85 G C 0.556 175.479 174.900 0.040 0.000 1.003 85 G CA 1.078 46.187 45.100 0.016 0.000 0.825 85 G HN 0.482 nan 8.290 nan 0.000 0.509 86 R N -0.979 119.557 120.500 0.060 0.000 2.791 86 R HA 0.476 4.816 4.340 0.000 0.000 0.357 86 R C -0.335 176.051 176.300 0.144 0.000 1.173 86 R CA -0.792 55.349 56.100 0.068 0.000 1.060 86 R CB 0.014 30.340 30.300 0.043 0.000 1.406 86 R HN 0.142 nan 8.270 nan 0.000 0.580 87 F N 1.292 121.215 119.950 -0.044 0.000 2.397 87 F HA 0.170 4.697 4.527 0.000 0.000 0.331 87 F C 1.248 177.015 175.800 -0.054 0.000 1.090 87 F CA -1.179 56.792 58.000 -0.048 0.000 1.065 87 F CB 1.960 40.927 39.000 -0.055 0.000 1.184 87 F HN -0.069 nan 8.300 nan 0.000 0.499 88 V N 0.545 120.070 119.914 -0.648 0.000 2.951 88 V HA -0.004 4.116 4.120 0.000 0.000 0.255 88 V C 0.930 176.689 176.094 -0.559 0.000 1.088 88 V CA 1.729 63.728 62.300 -0.502 0.000 1.109 88 V CB -0.327 31.249 31.823 -0.412 0.000 0.724 88 V HN 0.748 nan 8.190 nan 0.000 0.471 89 D N 0.554 120.395 120.400 -0.932 0.000 2.349 89 D HA 0.216 4.856 4.640 0.000 0.000 0.214 89 D C 0.418 176.591 176.300 -0.212 0.000 1.063 89 D CA 0.198 53.906 54.000 -0.487 0.000 0.847 89 D CB 1.193 41.772 40.800 -0.368 0.000 0.933 89 D HN 0.485 nan 8.370 nan 0.000 0.513 90 L N 1.701 122.867 121.223 -0.095 0.000 2.435 90 L HA 0.329 4.669 4.340 0.000 0.000 0.253 90 L C -0.948 175.867 176.870 -0.092 0.000 1.087 90 L CA -0.655 54.182 54.840 -0.006 0.000 0.950 90 L CB 0.385 42.557 42.059 0.189 0.000 1.304 90 L HN -0.275 nan 8.230 nan 0.000 0.453 91 I N 3.301 123.736 120.570 -0.225 0.000 2.421 91 I HA 0.139 4.309 4.170 0.000 0.000 0.291 91 I C 0.554 176.661 176.117 -0.016 0.000 1.089 91 I CA 0.492 61.712 61.300 -0.133 0.000 1.354 91 I CB 0.271 38.165 38.000 -0.176 0.000 1.413 91 I HN 0.489 nan 8.210 nan 0.000 0.513 92 E N 7.387 127.595 120.200 0.013 0.000 2.146 92 E HA 0.512 4.862 4.350 0.000 0.000 0.282 92 E C -0.597 176.036 176.600 0.055 0.000 0.989 92 E CA -0.380 56.042 56.400 0.037 0.000 0.799 92 E CB 1.595 31.308 29.700 0.022 0.000 1.088 92 E HN 0.465 nan 8.360 nan 0.000 0.397 93 I N 1.990 122.604 120.570 0.073 0.000 2.569 93 I HA 0.180 4.350 4.170 0.000 0.000 0.296 93 I C -0.408 175.737 176.117 0.046 0.000 1.028 93 I CA -0.771 60.569 61.300 0.067 0.000 1.082 93 I CB 1.871 39.926 38.000 0.091 0.000 1.264 93 I HN 0.344 nan 8.210 nan 0.000 0.429 94 D N 4.602 125.021 120.400 0.032 0.000 2.462 94 D HA 0.416 5.056 4.640 0.000 0.000 0.249 94 D C 0.682 176.985 176.300 0.005 0.000 1.117 94 D CA -0.394 53.618 54.000 0.020 0.000 0.900 94 D CB 1.718 42.529 40.800 0.019 0.000 1.039 94 D HN 0.615 nan 8.370 nan 0.000 0.516 95 A N 3.004 125.817 122.820 -0.012 0.000 2.070 95 A HA 0.015 4.335 4.320 0.000 0.000 0.220 95 A C 1.961 179.520 177.584 -0.042 0.000 1.159 95 A CA 1.473 53.489 52.037 -0.036 0.000 0.656 95 A CB -0.194 18.759 19.000 -0.078 0.000 0.800 95 A HN 0.555 nan 8.150 nan 0.000 0.453 96 A N -1.151 121.647 122.820 -0.038 0.000 2.209 96 A HA 0.298 4.618 4.320 0.000 0.000 0.212 96 A C 1.223 178.804 177.584 -0.005 0.000 1.158 96 A CA 0.956 52.975 52.037 -0.029 0.000 0.742 96 A CB -0.281 18.713 19.000 -0.011 0.000 0.790 96 A HN 0.405 nan 8.150 nan 0.000 0.472 97 S N -0.837 114.863 115.700 0.000 0.000 2.478 97 S HA 0.418 4.889 4.470 0.000 0.000 0.312 97 S C 1.008 175.613 174.600 0.008 0.000 1.094 97 S CA -0.807 57.398 58.200 0.008 0.000 1.081 97 S CB 0.648 63.855 63.200 0.011 0.000 1.007 97 S HN 0.484 nan 8.310 nan 0.000 0.475 98 R N 2.548 123.053 120.500 0.009 0.000 2.276 98 R HA 0.004 4.344 4.340 0.000 0.000 0.203 98 R C 1.371 177.677 176.300 0.010 0.000 1.017 98 R CA 0.891 56.997 56.100 0.009 0.000 1.010 98 R CB -0.772 29.533 30.300 0.009 0.000 0.900 98 R HN 0.526 nan 8.270 nan 0.000 0.469 99 T N 1.728 116.289 114.554 0.011 0.000 2.881 99 T HA -0.083 4.267 4.350 0.000 0.000 0.270 99 T C 1.182 175.889 174.700 0.012 0.000 1.068 99 T CA 1.366 63.472 62.100 0.011 0.000 1.131 99 T CB 0.028 68.902 68.868 0.011 0.000 0.871 99 T HN 0.352 nan 8.240 nan 0.000 0.479 100 K N 0.994 121.403 120.400 0.014 0.000 2.506 100 K HA 0.274 4.594 4.320 0.000 0.000 0.204 100 K C 1.742 178.354 176.600 0.020 0.000 1.045 100 K CA -0.036 56.262 56.287 0.018 0.000 1.074 100 K CB 0.742 33.254 32.500 0.020 0.000 0.842 100 K HN 0.208 nan 8.250 nan 0.000 0.514 101 V N -0.518 119.406 119.914 0.018 0.000 2.688 101 V HA -0.287 3.833 4.120 0.000 0.000 0.256 101 V C 1.664 177.773 176.094 0.026 0.000 1.084 101 V CA 1.666 63.979 62.300 0.021 0.000 1.103 101 V CB -0.346 31.487 31.823 0.016 0.000 0.688 101 V HN 0.289 nan 8.190 nan 0.000 0.480 102 E N 1.993 122.206 120.200 0.022 0.000 2.017 102 E HA -0.257 4.093 4.350 0.000 0.000 0.193 102 E C 1.961 178.581 176.600 0.034 0.000 0.997 102 E CA 1.727 58.141 56.400 0.023 0.000 0.804 102 E CB -0.522 29.189 29.700 0.018 0.000 0.757 102 E HN 0.902 nan 8.360 nan 0.000 0.448 103 D N 0.759 121.179 120.400 0.033 0.000 2.178 103 D HA -0.139 4.501 4.640 0.000 0.000 0.202 103 D C 1.763 178.092 176.300 0.048 0.000 0.974 103 D CA 1.728 55.751 54.000 0.039 0.000 0.841 103 D CB -0.187 40.635 40.800 0.035 0.000 0.953 103 D HN -0.017 nan 8.370 nan 0.000 0.478 104 T N 0.689 115.270 114.554 0.046 0.000 2.595 104 T HA -0.248 4.102 4.350 0.000 0.000 0.264 104 T C 1.967 176.693 174.700 0.044 0.000 1.058 104 T CA 2.289 64.416 62.100 0.046 0.000 1.166 104 T CB -0.468 68.421 68.868 0.034 0.000 0.863 104 T HN 0.396 nan 8.240 nan 0.000 0.415 105 R N 1.528 122.066 120.500 0.063 0.000 2.119 105 R HA -0.176 4.164 4.340 0.000 0.000 0.246 105 R C 1.917 178.262 176.300 0.074 0.000 1.146 105 R CA 2.003 58.164 56.100 0.101 0.000 0.962 105 R CB -0.796 29.625 30.300 0.202 0.000 0.863 105 R HN 0.312 nan 8.270 nan 0.000 0.442 106 D N 1.263 121.704 120.400 0.068 0.000 2.077 106 D HA -0.104 4.536 4.640 0.000 0.000 0.193 106 D C 2.231 178.556 176.300 0.043 0.000 0.989 106 D CA 1.658 55.693 54.000 0.057 0.000 0.831 106 D CB -0.144 40.688 40.800 0.053 0.000 0.979 106 D HN 0.237 nan 8.370 nan 0.000 0.449 107 L N 0.488 121.742 121.223 0.052 0.000 2.081 107 L HA -0.207 4.133 4.340 0.000 0.000 0.212 107 L C 2.522 179.391 176.870 -0.003 0.000 1.080 107 L CA 0.671 55.554 54.840 0.072 0.000 0.754 107 L CB -0.556 41.583 42.059 0.132 0.000 0.893 107 L HN 0.121 nan 8.230 nan 0.000 0.433 108 L N -0.300 120.897 121.223 -0.043 0.000 2.141 108 L HA -0.160 4.181 4.340 0.000 0.000 0.209 108 L C 2.223 179.016 176.870 -0.127 0.000 1.094 108 L CA 1.737 56.499 54.840 -0.130 0.000 0.763 108 L CB -1.162 40.825 42.059 -0.119 0.000 0.908 108 L HN 0.421 nan 8.230 nan 0.000 0.437 109 D N -0.611 119.748 120.400 -0.068 0.000 2.202 109 D HA -0.081 4.559 4.640 0.000 0.000 0.214 109 D C 0.831 177.123 176.300 -0.014 0.000 0.967 109 D CA 0.384 54.357 54.000 -0.045 0.000 0.871 109 D CB -0.189 40.601 40.800 -0.016 0.000 1.020 109 D HN 0.254 nan 8.370 nan 0.000 0.474 110 N N 1.956 120.665 118.700 0.015 0.000 2.944 110 N HA -0.022 4.718 4.740 0.000 0.000 0.288 110 N C -0.348 175.188 175.510 0.043 0.000 1.334 110 N CA 0.086 53.166 53.050 0.051 0.000 1.063 110 N CB -0.154 38.370 38.487 0.063 0.000 1.386 110 N HN 0.008 nan 8.380 nan 0.000 0.552 111 V N 1.647 121.529 119.914 -0.054 0.000 2.416 111 V HA -0.094 4.026 4.120 0.000 0.000 0.260 111 V C 1.064 177.138 176.094 -0.033 0.000 1.018 111 V CA 0.085 62.297 62.300 -0.146 0.000 1.120 111 V CB -0.401 31.141 31.823 -0.469 0.000 1.081 111 V HN 0.313 nan 8.190 nan 0.000 0.474 112 Q N 4.624 124.527 119.800 0.170 0.000 2.737 112 Q HA -0.055 4.285 4.340 0.000 0.000 0.224 112 Q C 0.622 176.716 176.000 0.156 0.000 1.325 112 Q CA 0.148 56.044 55.803 0.154 0.000 0.868 112 Q CB -0.430 28.369 28.738 0.102 0.000 1.711 112 Q HN 0.794 nan 8.270 nan 0.000 0.540 113 Y N 0.543 120.909 120.300 0.109 0.000 2.387 113 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 113 Y C 0.999 176.934 175.900 0.058 0.000 1.196 113 Y CA 0.983 59.129 58.100 0.076 0.000 1.322 113 Y CB 0.234 38.717 38.460 0.037 0.000 0.970 113 Y HN 0.456 nan 8.280 nan 0.000 0.564 114 A N -0.605 122.336 122.820 0.201 0.000 2.375 114 A HA 0.525 4.845 4.320 0.000 0.000 0.295 114 A C -2.510 175.129 177.584 0.093 0.000 1.066 114 A CA -1.663 50.470 52.037 0.160 0.000 0.722 114 A CB 0.631 19.718 19.000 0.144 0.000 1.206 114 A HN -0.165 nan 8.150 nan 0.000 0.435 115 P HA 0.152 nan 4.420 nan 0.000 0.269 115 P C 0.935 178.226 177.300 -0.015 0.000 1.205 115 P CA 0.863 63.972 63.100 0.016 0.000 0.780 115 P CB 0.799 32.519 31.700 0.033 0.000 0.858 116 A N 2.865 125.643 122.820 -0.070 0.000 1.909 116 A HA -0.013 4.307 4.320 0.000 0.000 0.210 116 A C 1.788 179.339 177.584 -0.055 0.000 1.273 116 A CA 0.917 52.912 52.037 -0.070 0.000 0.654 116 A CB -0.182 18.751 19.000 -0.113 0.000 0.945 116 A HN 0.651 nan 8.150 nan 0.000 0.471 117 R N -1.000 119.458 120.500 -0.071 0.000 2.435 117 R HA 0.250 4.590 4.340 0.000 0.000 0.221 117 R C 0.883 177.224 176.300 0.067 0.000 0.885 117 R CA 0.591 56.691 56.100 -0.002 0.000 1.018 117 R CB -0.112 30.201 30.300 0.021 0.000 1.259 117 R HN 0.339 nan 8.270 nan 0.000 0.597 118 G N 1.669 110.524 108.800 0.092 0.000 2.476 118 G HA2 0.216 4.176 3.960 0.000 0.000 0.286 118 G HA3 0.216 4.176 3.960 0.000 0.000 0.286 118 G C 0.434 175.355 174.900 0.036 0.000 1.177 118 G CA -0.868 44.341 45.100 0.182 0.000 0.870 118 G HN 0.327 nan 8.290 nan 0.000 0.528 119 R N -0.903 119.570 120.500 -0.045 0.000 2.276 119 R HA 0.170 4.510 4.340 0.000 0.000 0.203 119 R C -0.546 175.476 176.300 -0.464 0.000 1.017 119 R CA 0.539 56.458 56.100 -0.302 0.000 1.010 119 R CB -0.035 29.994 30.300 -0.452 0.000 0.900 119 R HN 0.244 nan 8.270 nan 0.000 0.469 120 F N 0.450 120.448 119.950 0.080 0.000 2.578 120 F HA 0.402 4.929 4.527 0.000 0.000 0.311 120 F C -0.426 175.401 175.800 0.044 0.000 1.094 120 F CA -1.500 56.553 58.000 0.088 0.000 0.923 120 F CB 2.091 41.142 39.000 0.085 0.000 1.230 120 F HN -0.276 nan 8.300 nan 0.000 0.450 121 K N 1.815 122.341 120.400 0.209 0.000 2.213 121 K HA 0.764 5.084 4.320 0.000 0.000 0.270 121 K C -1.636 174.887 176.600 -0.129 0.000 1.002 121 K CA -0.320 55.950 56.287 -0.029 0.000 0.868 121 K CB 1.234 33.692 32.500 -0.070 0.000 1.093 121 K HN 0.462 nan 8.250 nan 0.000 0.454 122 V N 5.551 125.318 119.914 -0.245 0.000 2.487 122 V HA 0.372 4.492 4.120 0.000 0.000 0.298 122 V C -1.238 174.600 176.094 -0.426 0.000 1.028 122 V CA -0.816 61.337 62.300 -0.245 0.000 0.860 122 V CB 1.157 32.945 31.823 -0.059 0.000 0.991 122 V HN 0.640 nan 8.190 nan 0.000 0.427 123 Y N 4.740 124.913 120.300 -0.211 0.000 2.342 123 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 123 Y C -0.164 175.746 175.900 0.017 0.000 0.965 123 Y CA -0.711 57.323 58.100 -0.110 0.000 1.159 123 Y CB 1.696 40.061 38.460 -0.159 0.000 1.157 123 Y HN 0.497 nan 8.280 nan 0.000 0.486 124 L N 6.246 127.555 121.223 0.143 0.000 2.277 124 L HA 0.550 4.890 4.340 0.000 0.000 0.284 124 L C -1.066 175.888 176.870 0.140 0.000 1.028 124 L CA -0.634 54.283 54.840 0.128 0.000 0.835 124 L CB 0.028 42.120 42.059 0.054 0.000 1.215 124 L HN 0.509 nan 8.230 nan 0.000 0.425 125 I N 4.295 124.965 120.570 0.166 0.000 2.337 125 I HA 0.258 4.428 4.170 0.000 0.000 0.285 125 I C -0.261 175.914 176.117 0.098 0.000 1.041 125 I CA -0.635 60.737 61.300 0.120 0.000 1.199 125 I CB 1.113 39.177 38.000 0.107 0.000 1.370 125 I HN 0.512 nan 8.210 nan 0.000 0.470 126 D N 5.865 126.309 120.400 0.074 0.000 2.341 126 D HA 0.055 4.695 4.640 0.000 0.000 0.245 126 D C 0.532 176.865 176.300 0.055 0.000 1.106 126 D CA 0.449 54.493 54.000 0.073 0.000 0.905 126 D CB 0.793 41.626 40.800 0.055 0.000 1.202 126 D HN 0.354 nan 8.370 nan 0.000 0.426 127 E N 1.457 121.715 120.200 0.096 0.000 2.328 127 E HA -0.189 4.161 4.350 0.000 0.000 0.233 127 E C 1.177 177.719 176.600 -0.097 0.000 1.219 127 E CA 0.349 56.794 56.400 0.074 0.000 0.717 127 E CB -1.603 28.106 29.700 0.015 0.000 1.210 127 E HN 0.388 nan 8.360 nan 0.000 0.381 128 V N 1.367 121.298 119.914 0.029 0.000 2.439 128 V HA -0.330 3.790 4.120 0.000 0.000 0.253 128 V C 2.397 178.433 176.094 -0.096 0.000 1.074 128 V CA 2.700 64.966 62.300 -0.056 0.000 1.076 128 V CB -0.461 31.350 31.823 -0.019 0.000 0.664 128 V HN 0.673 nan 8.190 nan 0.000 0.461 129 H N -1.553 117.565 119.070 0.080 0.000 2.560 129 H HA -0.077 4.479 4.556 0.000 0.000 0.283 129 H C 1.797 177.262 175.328 0.229 0.000 1.028 129 H CA 1.431 57.608 56.048 0.215 0.000 1.221 129 H CB -0.507 29.355 29.762 0.168 0.000 1.363 129 H HN 0.464 nan 8.280 nan 0.000 0.594 130 M N 0.832 120.173 119.600 -0.433 0.000 2.495 130 M HA 0.182 4.662 4.480 0.000 0.000 0.237 130 M C 0.319 176.592 176.300 -0.044 0.000 1.131 130 M CA -0.158 54.997 55.300 -0.241 0.000 1.032 130 M CB 0.462 32.867 32.600 -0.326 0.000 1.513 130 M HN 0.075 nan 8.290 nan 0.000 0.488 131 L N 0.725 121.931 121.223 -0.029 0.000 2.506 131 L HA -0.016 4.324 4.340 0.000 0.000 0.281 131 L C 0.682 177.645 176.870 0.155 0.000 1.228 131 L CA -0.033 54.807 54.840 -0.001 0.000 0.850 131 L CB 0.336 42.283 42.059 -0.187 0.000 1.110 131 L HN 0.072 nan 8.230 nan 0.000 0.496 132 S N 2.104 117.875 115.700 0.118 0.000 2.576 132 S HA 0.116 4.586 4.470 0.000 0.000 0.276 132 S C 1.218 175.944 174.600 0.211 0.000 1.339 132 S CA -0.760 57.524 58.200 0.140 0.000 1.039 132 S CB 1.074 64.334 63.200 0.101 0.000 0.902 132 S HN 0.510 nan 8.310 nan 0.000 0.516 133 R N 0.982 121.585 120.500 0.171 0.000 2.267 133 R HA -0.213 4.128 4.340 0.000 0.000 0.259 133 R C 1.519 177.945 176.300 0.210 0.000 1.192 133 R CA 1.607 57.800 56.100 0.156 0.000 1.013 133 R CB -0.787 29.568 30.300 0.092 0.000 0.877 133 R HN 0.679 nan 8.270 nan 0.000 0.474 134 H N -0.109 119.008 119.070 0.078 0.000 2.306 134 H HA 0.007 4.563 4.556 0.000 0.000 0.307 134 H C 2.073 177.431 175.328 0.050 0.000 1.061 134 H CA 2.089 58.168 56.048 0.052 0.000 1.359 134 H CB -0.120 29.660 29.762 0.030 0.000 1.407 134 H HN 0.203 nan 8.280 nan 0.000 0.517 135 S N -0.572 115.191 115.700 0.106 0.000 2.440 135 S HA -0.176 4.294 4.470 0.000 0.000 0.238 135 S C 2.107 176.654 174.600 -0.088 0.000 1.010 135 S CA 1.101 59.286 58.200 -0.025 0.000 0.972 135 S CB -0.749 62.433 63.200 -0.029 0.000 0.774 135 S HN 0.329 nan 8.310 nan 0.000 0.501 136 F N 2.854 122.769 119.950 -0.059 0.000 2.098 136 F HA 0.032 4.560 4.527 0.000 0.000 0.294 136 F C 2.486 178.224 175.800 -0.104 0.000 1.107 136 F CA 1.315 59.272 58.000 -0.072 0.000 1.234 136 F CB -0.365 38.611 39.000 -0.039 0.000 1.002 136 F HN 0.221 nan 8.300 nan 0.000 0.472 137 N N 0.210 119.001 118.700 0.151 0.000 2.069 137 N HA -0.228 4.512 4.740 0.000 0.000 0.191 137 N C 1.924 177.397 175.510 -0.062 0.000 1.031 137 N CA 1.182 54.248 53.050 0.027 0.000 0.852 137 N CB -0.422 38.057 38.487 -0.013 0.000 1.018 137 N HN 0.276 nan 8.380 nan 0.000 0.423 138 A N 1.911 124.654 122.820 -0.129 0.000 1.873 138 A HA -0.088 4.232 4.320 0.000 0.000 0.215 138 A C 2.293 179.763 177.584 -0.191 0.000 1.186 138 A CA 0.821 52.764 52.037 -0.156 0.000 0.616 138 A CB -0.876 18.016 19.000 -0.181 0.000 0.823 138 A HN 0.244 nan 8.150 nan 0.000 0.442 139 L N -0.518 120.565 121.223 -0.233 0.000 2.013 139 L HA -0.206 4.134 4.340 0.000 0.000 0.212 139 L C 2.523 179.213 176.870 -0.300 0.000 1.073 139 L CA 1.584 56.203 54.840 -0.368 0.000 0.753 139 L CB -0.260 41.561 42.059 -0.396 0.000 0.890 139 L HN 0.444 nan 8.230 nan 0.000 0.432 140 L N -0.574 120.568 121.223 -0.137 0.000 2.042 140 L HA -0.283 4.057 4.340 0.000 0.000 0.210 140 L C 2.607 179.418 176.870 -0.099 0.000 1.076 140 L CA 1.278 56.083 54.840 -0.059 0.000 0.749 140 L CB -0.359 41.731 42.059 0.051 0.000 0.893 140 L HN 0.192 nan 8.230 nan 0.000 0.432 141 K N -0.634 119.703 120.400 -0.105 0.000 2.097 141 K HA -0.097 4.223 4.320 0.000 0.000 0.205 141 K C 2.031 178.567 176.600 -0.108 0.000 1.050 141 K CA 1.561 57.795 56.287 -0.089 0.000 0.938 141 K CB -0.526 31.930 32.500 -0.073 0.000 0.718 141 K HN 0.238 nan 8.250 nan 0.000 0.442 142 T N 0.772 115.221 114.554 -0.175 0.000 2.857 142 T HA -0.056 4.294 4.350 0.000 0.000 0.266 142 T C 1.462 176.051 174.700 -0.186 0.000 1.048 142 T CA 0.803 62.796 62.100 -0.179 0.000 1.139 142 T CB -0.147 68.548 68.868 -0.288 0.000 0.874 142 T HN -0.028 nan 8.240 nan 0.000 0.455 143 L N 1.244 122.314 121.223 -0.255 0.000 2.265 143 L HA -0.043 4.297 4.340 0.000 0.000 0.215 143 L C 2.329 179.119 176.870 -0.133 0.000 1.117 143 L CA 1.437 56.162 54.840 -0.192 0.000 0.782 143 L CB -0.707 41.240 42.059 -0.186 0.000 0.914 143 L HN 0.350 nan 8.230 nan 0.000 0.441 144 E N -0.564 119.569 120.200 -0.112 0.000 2.021 144 E HA -0.080 4.270 4.350 0.000 0.000 0.189 144 E C 0.603 177.150 176.600 -0.088 0.000 0.980 144 E CA 0.740 57.090 56.400 -0.083 0.000 0.803 144 E CB 0.077 29.741 29.700 -0.061 0.000 0.766 144 E HN 0.381 nan 8.360 nan 0.000 0.449 145 E N 1.378 121.536 120.200 -0.070 0.000 2.376 145 E HA 0.181 4.531 4.350 0.000 0.000 0.236 145 E C -2.583 174.001 176.600 -0.027 0.000 0.962 145 E CA -2.206 54.165 56.400 -0.048 0.000 0.768 145 E CB 1.366 31.060 29.700 -0.009 0.000 1.236 145 E HN -0.001 nan 8.360 nan 0.000 0.431 146 P HA 0.226 nan 4.420 nan 0.000 0.287 146 P C -2.560 174.793 177.300 0.088 0.000 1.294 146 P CA -1.616 61.473 63.100 -0.018 0.000 0.776 146 P CB 0.393 31.953 31.700 -0.235 0.000 0.889 147 P HA 0.094 nan 4.420 nan 0.000 0.268 147 P C 0.869 178.270 177.300 0.168 0.000 1.204 147 P CA 0.144 63.350 63.100 0.177 0.000 0.768 147 P CB 0.640 32.476 31.700 0.227 0.000 0.842 148 E N 0.732 120.990 120.200 0.097 0.000 2.110 148 E HA -0.200 4.150 4.350 0.000 0.000 0.193 148 E C 0.467 177.368 176.600 0.501 0.000 0.988 148 E CA 1.261 57.830 56.400 0.282 0.000 0.804 148 E CB -0.207 29.686 29.700 0.322 0.000 0.745 148 E HN 0.657 nan 8.360 nan 0.000 0.458 149 H N -1.415 117.823 119.070 0.281 0.000 2.537 149 H HA 0.294 4.850 4.556 0.000 0.000 0.295 149 H C -0.725 174.824 175.328 0.367 0.000 1.054 149 H CA -0.778 55.461 56.048 0.319 0.000 1.156 149 H CB 0.583 30.425 29.762 0.133 0.000 1.468 149 H HN -0.110 nan 8.280 nan 0.000 0.551 150 V N 1.964 122.093 119.914 0.359 0.000 2.656 150 V HA 0.285 4.405 4.120 0.000 0.000 0.307 150 V C -0.423 175.752 176.094 0.136 0.000 1.051 150 V CA -0.913 61.505 62.300 0.197 0.000 0.893 150 V CB 2.146 34.044 31.823 0.125 0.000 0.999 150 V HN 0.214 nan 8.190 nan 0.000 0.426 151 K N 3.413 123.795 120.400 -0.029 0.000 2.435 151 K HA 0.653 4.973 4.320 0.000 0.000 0.251 151 K C -1.547 174.944 176.600 -0.182 0.000 0.954 151 K CA -0.450 55.846 56.287 0.015 0.000 0.820 151 K CB 2.571 35.083 32.500 0.019 0.000 1.292 151 K HN 0.438 nan 8.250 nan 0.000 0.436 152 F N 1.837 121.946 119.950 0.265 0.000 2.477 152 F HA 0.429 4.956 4.527 0.000 0.000 0.335 152 F C -0.017 175.961 175.800 0.297 0.000 1.130 152 F CA -0.755 57.394 58.000 0.248 0.000 0.948 152 F CB 1.227 40.313 39.000 0.145 0.000 1.154 152 F HN 0.053 nan 8.300 nan 0.000 0.439 153 L N 5.771 127.239 121.223 0.408 0.000 2.295 153 L HA 0.525 4.865 4.340 0.000 0.000 0.281 153 L C -0.794 176.312 176.870 0.392 0.000 1.018 153 L CA -0.434 54.673 54.840 0.445 0.000 0.841 153 L CB 0.970 43.217 42.059 0.312 0.000 1.218 153 L HN 0.505 nan 8.230 nan 0.000 0.424 154 L N 3.013 124.479 121.223 0.405 0.000 2.325 154 L HA 0.870 5.210 4.340 0.000 0.000 0.278 154 L C 0.101 177.184 176.870 0.355 0.000 1.023 154 L CA -0.531 54.486 54.840 0.295 0.000 0.811 154 L CB 1.929 44.098 42.059 0.184 0.000 1.249 154 L HN 0.645 nan 8.230 nan 0.000 0.431 155 A N 1.377 124.352 122.820 0.258 0.000 2.393 155 A HA 0.812 5.133 4.320 0.000 0.000 0.306 155 A C -0.645 177.067 177.584 0.213 0.000 1.050 155 A CA -0.480 51.710 52.037 0.255 0.000 0.724 155 A CB 2.085 21.198 19.000 0.188 0.000 1.248 155 A HN 0.597 nan 8.150 nan 0.000 0.424 156 T N -0.243 114.436 114.554 0.207 0.000 2.942 156 T HA 0.493 4.843 4.350 0.000 0.000 0.327 156 T C 0.641 175.412 174.700 0.119 0.000 1.360 156 T CA 0.412 62.641 62.100 0.214 0.000 1.055 156 T CB 1.232 70.234 68.868 0.223 0.000 1.261 156 T HN 1.200 nan 8.240 nan 0.000 0.485 157 T N -0.117 114.478 114.554 0.068 0.000 3.086 157 T HA 0.311 4.661 4.350 0.000 0.000 0.250 157 T C 0.240 174.895 174.700 -0.074 0.000 1.074 157 T CA 0.163 62.277 62.100 0.023 0.000 0.988 157 T CB -0.083 68.814 68.868 0.047 0.000 0.988 157 T HN 0.497 nan 8.240 nan 0.000 0.530 158 D N 1.273 121.539 120.400 -0.222 0.000 2.621 158 D HA 0.372 5.012 4.640 0.000 0.000 0.274 158 D C -2.141 174.059 176.300 -0.166 0.000 1.215 158 D CA -1.852 51.999 54.000 -0.248 0.000 0.810 158 D CB 1.497 42.053 40.800 -0.406 0.000 1.248 158 D HN -0.097 nan 8.370 nan 0.000 0.517 159 P HA -0.231 nan 4.420 nan 0.000 0.216 159 P C 1.262 178.574 177.300 0.020 0.000 1.154 159 P CA 1.304 64.416 63.100 0.020 0.000 0.865 159 P CB 0.271 32.002 31.700 0.051 0.000 0.789 160 Q N -0.260 119.541 119.800 0.001 0.000 2.135 160 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 160 Q C 1.711 177.716 176.000 0.010 0.000 0.981 160 Q CA 1.206 57.010 55.803 0.002 0.000 0.856 160 Q CB -0.505 28.227 28.738 -0.009 0.000 0.902 160 Q HN 0.390 nan 8.270 nan 0.000 0.425 161 K N 0.400 120.805 120.400 0.008 0.000 2.574 161 K HA 0.010 4.330 4.320 0.000 0.000 0.193 161 K C 0.208 176.868 176.600 0.101 0.000 1.035 161 K CA 0.362 56.677 56.287 0.046 0.000 0.982 161 K CB -0.058 32.481 32.500 0.065 0.000 0.795 161 K HN 0.202 nan 8.250 nan 0.000 0.491 162 L N 1.594 122.887 121.223 0.116 0.000 2.343 162 L HA 0.276 4.616 4.340 0.000 0.000 0.275 162 L C -2.240 174.668 176.870 0.064 0.000 1.056 162 L CA -2.450 52.499 54.840 0.183 0.000 0.804 162 L CB 0.729 42.918 42.059 0.217 0.000 1.203 162 L HN -0.221 nan 8.230 nan 0.000 0.440 163 P HA -0.058 nan 4.420 nan 0.000 0.269 163 P C 0.594 177.899 177.300 0.009 0.000 1.215 163 P CA -0.176 62.901 63.100 -0.038 0.000 0.780 163 P CB 0.835 32.483 31.700 -0.087 0.000 0.898 164 V N 2.223 122.130 119.914 -0.012 0.000 2.759 164 V HA -0.175 3.945 4.120 0.000 0.000 0.256 164 V C 1.776 177.865 176.094 -0.008 0.000 1.080 164 V CA 2.712 65.007 62.300 -0.009 0.000 1.101 164 V CB -1.396 30.416 31.823 -0.018 0.000 0.698 164 V HN 0.776 nan 8.190 nan 0.000 0.477 165 T N -2.367 112.183 114.554 -0.007 0.000 2.995 165 T HA -0.021 4.329 4.350 0.000 0.000 0.269 165 T C 1.718 176.418 174.700 -0.000 0.000 1.091 165 T CA 1.653 63.748 62.100 -0.008 0.000 1.128 165 T CB -0.239 68.623 68.868 -0.010 0.000 0.891 165 T HN 0.500 nan 8.240 nan 0.000 0.492 166 I N -0.046 120.540 120.570 0.028 0.000 2.927 166 I HA 0.161 4.331 4.170 0.000 0.000 0.268 166 I C 2.262 178.377 176.117 -0.003 0.000 1.153 166 I CA 0.304 61.619 61.300 0.024 0.000 1.459 166 I CB -0.059 38.000 38.000 0.098 0.000 1.149 166 I HN 0.155 nan 8.210 nan 0.000 0.443 167 L N 0.141 121.367 121.223 0.005 0.000 2.046 167 L HA -0.188 4.152 4.340 0.000 0.000 0.208 167 L C 2.343 179.184 176.870 -0.049 0.000 1.077 167 L CA 1.306 56.134 54.840 -0.020 0.000 0.747 167 L CB -0.470 41.585 42.059 -0.006 0.000 0.896 167 L HN 0.152 nan 8.230 nan 0.000 0.432 168 S N -0.735 114.942 115.700 -0.039 0.000 2.607 168 S HA 0.036 4.506 4.470 0.000 0.000 0.224 168 S C 1.523 176.091 174.600 -0.052 0.000 0.969 168 S CA 0.493 58.665 58.200 -0.046 0.000 0.927 168 S CB -0.052 63.129 63.200 -0.032 0.000 0.772 168 S HN 0.342 nan 8.310 nan 0.000 0.533 169 R N -0.209 120.259 120.500 -0.054 0.000 2.437 169 R HA 0.291 4.631 4.340 0.000 0.000 0.257 169 R C -0.480 175.777 176.300 -0.072 0.000 0.927 169 R CA 0.042 56.114 56.100 -0.046 0.000 1.078 169 R CB 0.112 30.388 30.300 -0.039 0.000 1.161 169 R HN 0.283 nan 8.270 nan 0.000 0.529 170 C N 1.560 120.785 119.300 -0.126 0.000 2.507 170 C HA 0.429 4.889 4.460 0.000 0.000 0.319 170 C C -0.059 174.722 174.990 -0.347 0.000 1.208 170 C CA -1.218 57.678 59.018 -0.204 0.000 1.619 170 C CB 1.489 29.137 27.740 -0.153 0.000 2.230 170 C HN 0.263 nan 8.230 nan 0.000 0.492 171 L N 3.328 124.217 121.223 -0.557 0.000 2.313 171 L HA 0.382 4.722 4.340 0.000 0.000 0.282 171 L C 0.097 176.484 176.870 -0.805 0.000 1.092 171 L CA 0.701 55.085 54.840 -0.760 0.000 0.831 171 L CB 0.340 41.734 42.059 -1.109 0.000 1.159 171 L HN 0.816 nan 8.230 nan 0.000 0.442 172 Q N 3.661 123.018 119.800 -0.738 0.000 2.256 172 Q HA 0.449 4.789 4.340 0.000 0.000 0.257 172 Q C -1.726 173.683 176.000 -0.985 0.000 0.936 172 Q CA -0.537 54.823 55.803 -0.738 0.000 0.903 172 Q CB 1.045 29.483 28.738 -0.499 0.000 1.263 172 Q HN 0.620 nan 8.270 nan 0.000 0.440 173 F N 2.854 122.471 119.950 -0.555 0.000 2.449 173 F HA 0.306 4.833 4.527 0.000 0.000 0.342 173 F C -0.268 175.319 175.800 -0.355 0.000 1.127 173 F CA -0.738 57.020 58.000 -0.403 0.000 0.975 173 F CB 1.327 40.145 39.000 -0.303 0.000 1.146 173 F HN 0.505 nan 8.300 nan 0.000 0.444 174 H N 5.244 124.428 119.070 0.189 0.000 2.787 174 H HA 0.248 4.804 4.556 0.000 0.000 0.275 174 H C -0.313 175.109 175.328 0.157 0.000 1.183 174 H CA -0.583 55.546 56.048 0.135 0.000 1.290 174 H CB 0.789 30.597 29.762 0.077 0.000 1.438 174 H HN 0.251 nan 8.280 nan 0.000 0.487 175 L N 3.332 124.698 121.223 0.238 0.000 2.380 175 L HA 0.207 4.547 4.340 0.000 0.000 0.273 175 L C 0.805 177.763 176.870 0.147 0.000 1.138 175 L CA 0.183 55.134 54.840 0.185 0.000 0.832 175 L CB 0.596 42.759 42.059 0.174 0.000 1.124 175 L HN 0.410 nan 8.230 nan 0.000 0.454 176 K N 1.754 122.223 120.400 0.115 0.000 2.221 176 K HA 0.708 5.028 4.320 0.000 0.000 0.243 176 K C -0.398 176.239 176.600 0.063 0.000 0.968 176 K CA -0.830 55.509 56.287 0.087 0.000 0.846 176 K CB 2.079 34.627 32.500 0.080 0.000 1.141 176 K HN 0.639 nan 8.250 nan 0.000 0.434 177 A N 2.157 125.007 122.820 0.051 0.000 2.386 177 A HA 0.352 4.672 4.320 0.000 0.000 0.248 177 A C -0.003 177.599 177.584 0.030 0.000 1.082 177 A CA -0.386 51.674 52.037 0.038 0.000 0.789 177 A CB -0.002 19.017 19.000 0.032 0.000 1.025 177 A HN 0.603 nan 8.150 nan 0.000 0.490 178 L N 1.121 122.358 121.223 0.023 0.000 2.379 178 L HA 0.371 4.711 4.340 0.000 0.000 0.269 178 L C 0.132 177.009 176.870 0.012 0.000 1.084 178 L CA -0.972 53.877 54.840 0.016 0.000 0.802 178 L CB 1.070 43.137 42.059 0.013 0.000 1.175 178 L HN 0.894 nan 8.230 nan 0.000 0.448 179 D N 0.365 120.770 120.400 0.008 0.000 2.398 179 D HA 0.149 4.789 4.640 0.000 0.000 0.247 179 D C 0.918 177.223 176.300 0.007 0.000 1.227 179 D CA -0.711 53.294 54.000 0.007 0.000 0.980 179 D CB 0.736 41.538 40.800 0.003 0.000 1.106 179 D HN 0.178 nan 8.370 nan 0.000 0.493 180 V N -0.157 119.762 119.914 0.007 0.000 2.490 180 V HA -0.182 3.938 4.120 0.000 0.000 0.250 180 V C 2.190 178.290 176.094 0.011 0.000 1.061 180 V CA 1.560 63.864 62.300 0.008 0.000 1.064 180 V CB -0.833 30.994 31.823 0.007 0.000 0.670 180 V HN 0.515 nan 8.190 nan 0.000 0.461 181 E N 0.402 120.609 120.200 0.012 0.000 2.072 181 E HA -0.214 4.137 4.350 0.000 0.000 0.191 181 E C 2.345 178.966 176.600 0.034 0.000 0.985 181 E CA 1.295 57.707 56.400 0.021 0.000 0.801 181 E CB -0.302 29.402 29.700 0.007 0.000 0.750 181 E HN 0.704 nan 8.360 nan 0.000 0.452 182 Q N 0.094 119.902 119.800 0.013 0.000 2.096 182 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 182 Q C 2.375 178.399 176.000 0.039 0.000 0.982 182 Q CA 1.160 56.973 55.803 0.017 0.000 0.850 182 Q CB -0.155 28.582 28.738 -0.003 0.000 0.901 182 Q HN 0.318 nan 8.270 nan 0.000 0.422 183 I N 0.175 120.758 120.570 0.021 0.000 2.233 183 I HA -0.251 3.919 4.170 0.000 0.000 0.243 183 I C 2.691 178.806 176.117 -0.003 0.000 1.093 183 I CA 0.886 62.190 61.300 0.006 0.000 1.380 183 I CB -0.365 37.634 38.000 -0.001 0.000 1.067 183 I HN 0.182 nan 8.210 nan 0.000 0.413 184 R N 0.576 121.082 120.500 0.010 0.000 2.070 184 R HA -0.257 4.083 4.340 0.000 0.000 0.233 184 R C 2.568 178.865 176.300 -0.005 0.000 1.137 184 R CA 1.897 57.995 56.100 -0.004 0.000 0.945 184 R CB -0.731 29.578 30.300 0.014 0.000 0.845 184 R HN 0.451 nan 8.270 nan 0.000 0.430 185 H N 0.035 119.079 119.070 -0.044 0.000 2.352 185 H HA -0.163 4.393 4.556 0.000 0.000 0.299 185 H C 1.897 177.197 175.328 -0.045 0.000 1.097 185 H CA 2.180 58.205 56.048 -0.039 0.000 1.311 185 H CB 0.219 29.961 29.762 -0.033 0.000 1.377 185 H HN 0.239 nan 8.280 nan 0.000 0.504 186 Q N 0.838 120.637 119.800 -0.001 0.000 2.050 186 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 186 Q C 2.888 178.788 176.000 -0.167 0.000 0.980 186 Q CA 1.291 57.057 55.803 -0.062 0.000 0.840 186 Q CB -0.508 28.221 28.738 -0.016 0.000 0.898 186 Q HN 0.519 nan 8.270 nan 0.000 0.424 187 L N 0.107 121.227 121.223 -0.172 0.000 2.013 187 L HA -0.243 4.097 4.340 0.000 0.000 0.212 187 L C 2.458 179.126 176.870 -0.338 0.000 1.073 187 L CA 1.983 56.679 54.840 -0.240 0.000 0.753 187 L CB -0.525 41.429 42.059 -0.174 0.000 0.890 187 L HN 0.374 nan 8.230 nan 0.000 0.432 188 E N -0.723 119.279 120.200 -0.330 0.000 2.072 188 E HA -0.278 4.072 4.350 0.000 0.000 0.191 188 E C 2.290 178.664 176.600 -0.376 0.000 0.985 188 E CA 1.052 57.183 56.400 -0.448 0.000 0.801 188 E CB -0.116 29.406 29.700 -0.296 0.000 0.750 188 E HN 0.448 nan 8.360 nan 0.000 0.452 189 H N 0.568 119.393 119.070 -0.408 0.000 2.353 189 H HA -0.113 4.444 4.556 0.000 0.000 0.300 189 H C 2.083 177.222 175.328 -0.315 0.000 1.090 189 H CA 1.795 57.652 56.048 -0.319 0.000 1.327 189 H CB -0.027 29.544 29.762 -0.319 0.000 1.383 189 H HN 0.272 nan 8.280 nan 0.000 0.508 190 I N 0.668 120.947 120.570 -0.485 0.000 2.163 190 I HA -0.298 3.872 4.170 0.000 0.000 0.240 190 I C 2.688 178.457 176.117 -0.581 0.000 1.081 190 I CA 0.893 61.653 61.300 -0.900 0.000 1.353 190 I CB -0.275 37.038 38.000 -1.146 0.000 1.054 190 I HN 0.198 nan 8.210 nan 0.000 0.407 191 L N 0.595 121.560 121.223 -0.430 0.000 2.191 191 L HA -0.213 4.128 4.340 0.000 0.000 0.212 191 L C 2.219 179.052 176.870 -0.063 0.000 1.103 191 L CA 0.985 55.687 54.840 -0.230 0.000 0.769 191 L CB -0.741 41.148 42.059 -0.283 0.000 0.908 191 L HN 0.369 nan 8.230 nan 0.000 0.438 192 N N -0.286 118.350 118.700 -0.107 0.000 2.135 192 N HA -0.133 4.608 4.740 0.000 0.000 0.186 192 N C 1.738 177.295 175.510 0.078 0.000 1.027 192 N CA 0.951 54.021 53.050 0.033 0.000 0.849 192 N CB -0.121 38.352 38.487 -0.023 0.000 1.002 192 N HN 0.280 nan 8.380 nan 0.000 0.425 193 E N 1.259 121.425 120.200 -0.057 0.000 2.160 193 E HA -0.152 4.199 4.350 0.000 0.000 0.195 193 E C 1.211 177.835 176.600 0.041 0.000 0.991 193 E CA 0.862 57.282 56.400 0.033 0.000 0.810 193 E CB -0.059 29.706 29.700 0.108 0.000 0.742 193 E HN 0.422 nan 8.360 nan 0.000 0.466 194 E N -0.202 120.032 120.200 0.057 0.000 2.481 194 E HA -0.040 4.310 4.350 0.000 0.000 0.195 194 E C -0.177 176.440 176.600 0.028 0.000 1.047 194 E CA 0.067 56.477 56.400 0.016 0.000 0.867 194 E CB -0.215 29.533 29.700 0.081 0.000 0.858 194 E HN 0.514 nan 8.360 nan 0.000 0.513 195 H N -0.547 118.545 119.070 0.035 0.000 2.886 195 H HA -0.143 4.413 4.556 0.000 0.000 0.294 195 H C -0.297 175.051 175.328 0.034 0.000 1.246 195 H CA 0.034 56.100 56.048 0.030 0.000 1.142 195 H CB -1.874 27.902 29.762 0.023 0.000 1.358 195 H HN 0.131 nan 8.280 nan 0.000 0.406 196 I N 0.978 121.644 120.570 0.160 0.000 2.339 196 I HA 0.453 4.623 4.170 0.000 0.000 0.290 196 I C 0.959 177.171 176.117 0.159 0.000 0.994 196 I CA -0.518 60.853 61.300 0.119 0.000 1.191 196 I CB 1.507 39.554 38.000 0.079 0.000 1.343 196 I HN 0.273 nan 8.210 nan 0.000 0.458 197 A N 7.130 129.991 122.820 0.068 0.000 2.520 197 A HA 0.277 4.597 4.320 0.000 0.000 0.235 197 A C -0.186 177.423 177.584 0.041 0.000 1.065 197 A CA 0.367 52.388 52.037 -0.026 0.000 0.764 197 A CB -0.046 18.926 19.000 -0.047 0.000 1.002 197 A HN 0.892 nan 8.150 nan 0.000 0.502 198 H N 0.220 119.276 119.070 -0.024 0.000 3.086 198 H HA 0.492 5.048 4.556 0.000 0.000 0.353 198 H C -1.382 173.932 175.328 -0.023 0.000 1.134 198 H CA -0.725 55.306 56.048 -0.028 0.000 1.248 198 H CB 0.567 30.305 29.762 -0.041 0.000 1.878 198 H HN 0.670 nan 8.280 nan 0.000 0.527 199 E N 2.755 122.993 120.200 0.064 0.000 2.277 199 E HA 0.192 4.542 4.350 0.000 0.000 0.274 199 E C -1.758 174.884 176.600 0.070 0.000 1.022 199 E CA -1.904 54.513 56.400 0.029 0.000 0.853 199 E CB 1.833 31.541 29.700 0.013 0.000 1.086 199 E HN 0.344 nan 8.360 nan 0.000 0.397 200 P HA -0.204 nan 4.420 nan 0.000 0.210 200 P C 1.218 178.538 177.300 0.033 0.000 1.185 200 P CA 1.209 64.340 63.100 0.051 0.000 0.924 200 P CB 0.163 31.883 31.700 0.033 0.000 0.786 201 R N -0.368 120.145 120.500 0.022 0.000 2.139 201 R HA -0.174 4.166 4.340 0.000 0.000 0.243 201 R C 2.020 178.328 176.300 0.014 0.000 1.145 201 R CA 1.620 57.729 56.100 0.015 0.000 0.976 201 R CB -0.853 29.453 30.300 0.011 0.000 0.866 201 R HN 0.081 nan 8.270 nan 0.000 0.449 202 A N 1.102 123.933 122.820 0.019 0.000 1.883 202 A HA -0.171 4.149 4.320 0.000 0.000 0.217 202 A C 2.178 179.767 177.584 0.008 0.000 1.186 202 A CA 1.370 53.417 52.037 0.016 0.000 0.624 202 A CB -0.569 18.446 19.000 0.025 0.000 0.822 202 A HN 0.337 nan 8.150 nan 0.000 0.444 203 L N -1.349 119.880 121.223 0.010 0.000 2.201 203 L HA -0.183 4.157 4.340 0.000 0.000 0.212 203 L C 2.789 179.653 176.870 -0.010 0.000 1.105 203 L CA 1.466 56.298 54.840 -0.014 0.000 0.775 203 L CB -0.463 41.578 42.059 -0.030 0.000 0.913 203 L HN 0.434 nan 8.230 nan 0.000 0.440 204 Q N 0.584 120.385 119.800 0.001 0.000 2.083 204 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 204 Q C 2.202 178.202 176.000 0.001 0.000 0.969 204 Q CA 1.477 57.282 55.803 0.003 0.000 0.838 204 Q CB -0.160 28.583 28.738 0.008 0.000 0.900 204 Q HN 0.440 nan 8.270 nan 0.000 0.436 205 L N -0.467 120.757 121.223 0.002 0.000 2.083 205 L HA -0.160 4.180 4.340 0.000 0.000 0.209 205 L C 2.177 179.046 176.870 -0.002 0.000 1.083 205 L CA 0.848 55.689 54.840 0.001 0.000 0.752 205 L CB -0.399 41.662 42.059 0.002 0.000 0.899 205 L HN 0.266 nan 8.230 nan 0.000 0.433 206 L N -0.608 120.611 121.223 -0.007 0.000 2.093 206 L HA -0.144 4.196 4.340 0.000 0.000 0.208 206 L C 2.785 179.648 176.870 -0.012 0.000 1.085 206 L CA 1.034 55.867 54.840 -0.012 0.000 0.755 206 L CB -0.563 41.482 42.059 -0.023 0.000 0.904 206 L HN 0.224 nan 8.230 nan 0.000 0.435 207 A N -0.024 122.789 122.820 -0.011 0.000 1.930 207 A HA -0.118 4.202 4.320 0.000 0.000 0.215 207 A C 2.348 179.931 177.584 -0.001 0.000 1.176 207 A CA 0.877 52.909 52.037 -0.008 0.000 0.632 207 A CB -0.307 18.690 19.000 -0.006 0.000 0.819 207 A HN 0.272 nan 8.150 nan 0.000 0.445 208 R N -0.259 120.242 120.500 0.001 0.000 2.096 208 R HA -0.047 4.294 4.340 0.000 0.000 0.235 208 R C 2.427 178.729 176.300 0.004 0.000 1.127 208 R CA 1.122 57.224 56.100 0.003 0.000 0.968 208 R CB -0.419 29.884 30.300 0.004 0.000 0.861 208 R HN 0.500 nan 8.270 nan 0.000 0.440 209 A N 1.480 124.302 122.820 0.002 0.000 1.877 209 A HA -0.099 4.221 4.320 0.000 0.000 0.216 209 A C 2.417 180.003 177.584 0.004 0.000 1.186 209 A CA 1.561 53.599 52.037 0.003 0.000 0.620 209 A CB -0.782 18.219 19.000 0.001 0.000 0.822 209 A HN 0.369 nan 8.150 nan 0.000 0.443 210 A N -0.736 122.085 122.820 0.002 0.000 2.042 210 A HA -0.152 4.168 4.320 0.000 0.000 0.222 210 A C 0.893 178.482 177.584 0.008 0.000 1.167 210 A CA 1.749 53.788 52.037 0.004 0.000 0.649 210 A CB -0.703 18.297 19.000 -0.000 0.000 0.809 210 A HN 0.725 nan 8.150 nan 0.000 0.457 211 E N -3.190 117.015 120.200 0.009 0.000 2.320 211 E HA -0.212 4.138 4.350 0.000 0.000 0.234 211 E C 0.826 177.434 176.600 0.015 0.000 1.183 211 E CA 0.453 56.860 56.400 0.012 0.000 0.713 211 E CB -2.117 27.591 29.700 0.013 0.000 1.226 211 E HN 1.642 nan 8.360 nan 0.000 0.382 212 G N -0.487 108.321 108.800 0.014 0.000 2.241 212 G HA2 -0.360 3.600 3.960 0.000 0.000 0.244 212 G HA3 -0.360 3.600 3.960 0.000 0.000 0.244 212 G C 0.273 175.185 174.900 0.020 0.000 0.998 212 G CA 0.268 45.378 45.100 0.018 0.000 0.621 212 G HN 0.747 nan 8.290 nan 0.000 0.519 213 S N 0.035 115.745 115.700 0.018 0.000 2.457 213 S HA 0.593 5.064 4.470 0.000 0.000 0.289 213 S C 1.148 175.756 174.600 0.013 0.000 1.163 213 S CA 0.019 58.230 58.200 0.019 0.000 1.078 213 S CB 1.332 64.544 63.200 0.020 0.000 0.987 213 S HN 0.966 nan 8.310 nan 0.000 0.482 214 L N 5.794 127.026 121.223 0.015 0.000 2.341 214 L HA 0.352 4.692 4.340 0.000 0.000 0.214 214 L C 2.261 179.137 176.870 0.011 0.000 1.115 214 L CA 1.343 56.189 54.840 0.009 0.000 0.820 214 L CB -0.444 41.623 42.059 0.015 0.000 0.944 214 L HN 0.800 nan 8.230 nan 0.000 0.452 215 R N -0.647 119.863 120.500 0.018 0.000 2.073 215 R HA -0.113 4.227 4.340 0.000 0.000 0.229 215 R C 1.593 177.902 176.300 0.016 0.000 1.120 215 R CA 1.728 57.840 56.100 0.021 0.000 0.967 215 R CB -0.112 30.201 30.300 0.021 0.000 0.862 215 R HN 0.357 nan 8.270 nan 0.000 0.436 216 D N -0.029 120.379 120.400 0.013 0.000 2.289 216 D HA -0.004 4.636 4.640 0.000 0.000 0.207 216 D C 1.578 177.879 176.300 0.001 0.000 0.966 216 D CA 0.972 54.978 54.000 0.009 0.000 0.868 216 D CB 0.171 40.978 40.800 0.011 0.000 0.943 216 D HN 0.367 nan 8.370 nan 0.000 0.514 217 A N 0.898 123.716 122.820 -0.004 0.000 1.933 217 A HA -0.124 4.196 4.320 0.000 0.000 0.218 217 A C 2.315 179.882 177.584 -0.029 0.000 1.175 217 A CA 0.883 52.910 52.037 -0.017 0.000 0.628 217 A CB -0.601 18.386 19.000 -0.022 0.000 0.814 217 A HN 0.185 nan 8.150 nan 0.000 0.444 218 L N -0.908 120.301 121.223 -0.023 0.000 2.072 218 L HA -0.107 4.233 4.340 0.000 0.000 0.205 218 L C 2.872 179.736 176.870 -0.011 0.000 1.079 218 L CA 1.239 56.061 54.840 -0.029 0.000 0.752 218 L CB -0.562 41.494 42.059 -0.004 0.000 0.906 218 L HN 0.314 nan 8.230 nan 0.000 0.436 219 S N 0.496 116.198 115.700 0.003 0.000 2.351 219 S HA -0.194 4.276 4.470 0.000 0.000 0.220 219 S C 2.002 176.603 174.600 0.001 0.000 1.035 219 S CA 1.433 59.638 58.200 0.008 0.000 1.031 219 S CB -0.470 62.737 63.200 0.011 0.000 0.928 219 S HN 0.232 nan 8.310 nan 0.000 0.433 220 L N 1.004 122.225 121.223 -0.003 0.000 1.997 220 L HA -0.210 4.130 4.340 0.000 0.000 0.216 220 L C 2.764 179.628 176.870 -0.011 0.000 1.074 220 L CA 1.567 56.403 54.840 -0.005 0.000 0.763 220 L CB -1.293 40.762 42.059 -0.007 0.000 0.890 220 L HN 0.319 nan 8.230 nan 0.000 0.434 221 T N -0.968 113.572 114.554 -0.023 0.000 2.699 221 T HA -0.218 4.132 4.350 0.000 0.000 0.268 221 T C 1.484 176.172 174.700 -0.020 0.000 1.036 221 T CA 1.678 63.758 62.100 -0.033 0.000 1.147 221 T CB -0.311 68.517 68.868 -0.067 0.000 0.862 221 T HN 0.370 nan 8.240 nan 0.000 0.446 222 D N 1.253 121.646 120.400 -0.012 0.000 2.144 222 D HA -0.056 4.584 4.640 0.000 0.000 0.200 222 D C 2.029 178.331 176.300 0.004 0.000 0.978 222 D CA 0.986 54.987 54.000 0.002 0.000 0.833 222 D CB -0.251 40.557 40.800 0.013 0.000 0.961 222 D HN 0.478 nan 8.370 nan 0.000 0.470 223 Q N -0.308 119.493 119.800 0.003 0.000 2.466 223 Q HA 0.193 4.533 4.340 0.000 0.000 0.210 223 Q C 1.297 177.299 176.000 0.003 0.000 0.961 223 Q CA 0.277 56.083 55.803 0.004 0.000 0.953 223 Q CB 0.497 29.238 28.738 0.005 0.000 1.011 223 Q HN 0.179 nan 8.270 nan 0.000 0.516 224 A N -0.288 122.533 122.820 0.001 0.000 2.026 224 A HA 0.157 4.477 4.320 0.000 0.000 0.198 224 A C 1.663 179.249 177.584 0.004 0.000 1.390 224 A CA -0.088 51.949 52.037 0.001 0.000 0.915 224 A CB 0.125 19.123 19.000 -0.003 0.000 0.974 224 A HN 0.262 nan 8.150 nan 0.000 0.477 225 I N 0.337 120.909 120.570 0.003 0.000 2.614 225 I HA -0.188 3.982 4.170 0.000 0.000 0.258 225 I C 2.673 178.796 176.117 0.009 0.000 1.189 225 I CA 0.916 62.221 61.300 0.008 0.000 1.462 225 I CB -0.040 37.964 38.000 0.008 0.000 1.092 225 I HN 0.388 nan 8.210 nan 0.000 0.442 226 A N -0.275 122.550 122.820 0.008 0.000 1.861 226 A HA -0.125 4.195 4.320 0.000 0.000 0.212 226 A C 2.342 179.931 177.584 0.007 0.000 1.199 226 A CA 1.467 53.509 52.037 0.008 0.000 0.613 226 A CB -0.710 18.295 19.000 0.008 0.000 0.846 226 A HN 0.323 nan 8.150 nan 0.000 0.446 227 S N -0.024 115.680 115.700 0.006 0.000 2.534 227 S HA 0.022 4.492 4.470 0.000 0.000 0.217 227 S C 1.382 175.985 174.600 0.005 0.000 1.097 227 S CA 1.155 59.358 58.200 0.005 0.000 1.288 227 S CB -1.151 62.052 63.200 0.005 0.000 1.109 227 S HN 0.943 nan 8.310 nan 0.000 0.398 228 G N 2.848 111.651 108.800 0.005 0.000 2.272 228 G HA2 0.139 4.099 3.960 0.000 0.000 0.274 228 G HA3 0.139 4.099 3.960 0.000 0.000 0.274 228 G C -0.530 174.374 174.900 0.006 0.000 1.136 228 G CA -0.181 44.922 45.100 0.005 0.000 1.098 228 G HN 0.542 nan 8.290 nan 0.000 0.425 229 D N 1.720 122.123 120.400 0.006 0.000 2.487 229 D HA 0.314 4.954 4.640 0.000 0.000 0.243 229 D C 1.380 177.685 176.300 0.008 0.000 1.154 229 D CA 1.818 55.822 54.000 0.007 0.000 0.876 229 D CB 1.168 41.972 40.800 0.006 0.000 1.161 229 D HN 0.675 nan 8.370 nan 0.000 0.478 230 G N 3.706 112.512 108.800 0.010 0.000 4.677 230 G HA2 -0.252 3.709 3.960 0.000 0.000 0.215 230 G HA3 -0.252 3.709 3.960 0.000 0.000 0.215 230 G C 0.191 175.101 174.900 0.016 0.000 1.506 230 G CA 0.259 45.366 45.100 0.013 0.000 1.016 230 G HN 0.570 nan 8.290 nan 0.000 0.653 231 Q N -0.442 119.366 119.800 0.014 0.000 2.576 231 Q HA 0.742 5.082 4.340 0.000 0.000 0.249 231 Q C -0.441 175.572 176.000 0.022 0.000 1.041 231 Q CA -0.767 55.047 55.803 0.019 0.000 0.928 231 Q CB 2.301 31.044 28.738 0.009 0.000 1.302 231 Q HN 0.379 nan 8.270 nan 0.000 0.504 232 V N 2.066 122.002 119.914 0.036 0.000 2.154 232 V HA 0.171 4.291 4.120 0.000 0.000 0.265 232 V C -0.690 175.424 176.094 0.034 0.000 1.293 232 V CA -0.364 61.958 62.300 0.037 0.000 1.205 232 V CB -0.412 31.446 31.823 0.058 0.000 1.306 232 V HN 0.703 nan 8.190 nan 0.000 0.479 233 S N 0.850 116.560 115.700 0.017 0.000 2.475 233 S HA 0.201 4.671 4.470 0.000 0.000 0.281 233 S C 1.410 176.015 174.600 0.009 0.000 1.198 233 S CA -0.395 57.811 58.200 0.010 0.000 1.063 233 S CB 1.327 64.528 63.200 0.003 0.000 0.972 233 S HN 0.546 nan 8.310 nan 0.000 0.486 234 T N 2.291 116.851 114.554 0.009 0.000 2.718 234 T HA -0.330 4.020 4.350 0.000 0.000 0.266 234 T C 1.937 176.640 174.700 0.005 0.000 1.033 234 T CA 2.281 64.385 62.100 0.008 0.000 1.151 234 T CB -0.475 68.397 68.868 0.007 0.000 0.853 234 T HN 0.892 nan 8.240 nan 0.000 0.466 235 Q N 0.912 120.714 119.800 0.004 0.000 2.123 235 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 235 Q C 2.516 178.518 176.000 0.003 0.000 0.966 235 Q CA 1.362 57.167 55.803 0.003 0.000 0.845 235 Q CB -0.385 28.354 28.738 0.002 0.000 0.907 235 Q HN 0.524 nan 8.270 nan 0.000 0.439 236 A N 1.150 123.973 122.820 0.004 0.000 1.865 236 A HA -0.129 4.191 4.320 0.000 0.000 0.217 236 A C 2.329 179.916 177.584 0.004 0.000 1.191 236 A CA 1.747 53.787 52.037 0.004 0.000 0.623 236 A CB -0.971 18.032 19.000 0.005 0.000 0.826 236 A HN 0.270 nan 8.150 nan 0.000 0.444 237 V N 0.880 120.797 119.914 0.005 0.000 2.220 237 V HA -0.276 3.844 4.120 0.000 0.000 0.246 237 V C 2.941 179.037 176.094 0.003 0.000 1.049 237 V CA 2.593 64.895 62.300 0.003 0.000 1.003 237 V CB -1.161 30.665 31.823 0.004 0.000 0.634 237 V HN 0.825 nan 8.190 nan 0.000 0.444 238 S N 0.503 116.206 115.700 0.004 0.000 2.537 238 S HA -0.010 4.460 4.470 0.000 0.000 0.240 238 S C 1.751 176.353 174.600 0.003 0.000 0.981 238 S CA 1.184 59.386 58.200 0.003 0.000 0.948 238 S CB -0.253 62.950 63.200 0.004 0.000 0.759 238 S HN 0.586 nan 8.310 nan 0.000 0.531 239 A N 1.366 124.188 122.820 0.003 0.000 1.997 239 A HA 0.382 4.702 4.320 0.000 0.000 0.212 239 A C 2.115 179.701 177.584 0.004 0.000 1.178 239 A CA 0.773 52.812 52.037 0.003 0.000 0.698 239 A CB -0.484 18.518 19.000 0.003 0.000 0.842 239 A HN 0.611 nan 8.150 nan 0.000 0.458 240 M N -0.655 118.947 119.600 0.003 0.000 2.334 240 M HA 0.125 4.605 4.480 0.000 0.000 0.266 240 M C 1.279 177.582 176.300 0.004 0.000 1.082 240 M CA 1.240 56.542 55.300 0.004 0.000 1.141 240 M CB -0.171 32.431 32.600 0.003 0.000 1.380 240 M HN 0.335 nan 8.290 nan 0.000 0.440 241 L N 1.257 122.482 121.223 0.003 0.000 2.465 241 L HA 0.072 4.412 4.340 0.000 0.000 0.224 241 L C 1.133 178.005 176.870 0.004 0.000 1.145 241 L CA 0.087 54.929 54.840 0.004 0.000 0.834 241 L CB -1.221 40.840 42.059 0.003 0.000 0.944 241 L HN 0.489 nan 8.230 nan 0.000 0.451 242 G N 0.958 109.760 108.800 0.004 0.000 3.048 242 G HA2 -0.221 3.739 3.960 0.000 0.000 0.255 242 G HA3 -0.221 3.739 3.960 0.000 0.000 0.255 242 G C 0.436 175.339 174.900 0.004 0.000 0.427 242 G CA 0.296 45.398 45.100 0.004 0.000 1.179 242 G HN 0.388 nan 8.290 nan 0.000 0.242 243 T N 0.000 114.556 114.554 0.004 0.000 3.816 243 T HA 0.000 4.350 4.350 0.000 0.000 0.228 243 T CA 0.000 62.102 62.100 0.004 0.000 1.349 243 T CB 0.000 68.870 68.868 0.004 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658