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 3dv0_1_H DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 Q N 1.074 120.886 119.800 0.019 0.000 2.276 2 Q HA 0.303 4.644 4.340 0.001 0.000 0.267 2 Q C -0.500 175.500 176.000 -0.001 0.000 1.135 2 Q CA 0.959 56.768 55.803 0.010 0.000 0.910 2 Q CB 0.029 28.772 28.738 0.009 0.000 1.271 2 Q HN 0.625 nan 8.270 nan 0.000 0.417 3 M N 1.292 120.885 119.600 -0.011 0.000 2.528 3 M HA 0.306 4.787 4.480 0.001 0.000 0.321 3 M C 0.568 176.812 176.300 -0.093 0.000 1.153 3 M CA -0.707 54.576 55.300 -0.029 0.000 0.951 3 M CB 2.038 34.638 32.600 -0.000 0.000 1.705 3 M HN 0.466 nan 8.290 nan 0.000 0.451 4 T N -1.527 112.969 114.554 -0.096 0.000 2.771 4 T HA 0.294 4.645 4.350 0.001 0.000 0.290 4 T C 0.841 175.455 174.700 -0.142 0.000 1.005 4 T CA -0.650 61.353 62.100 -0.161 0.000 0.944 4 T CB 0.903 69.720 68.868 -0.085 0.000 1.147 4 T HN 0.841 nan 8.240 nan 0.000 0.534 5 M N -0.028 119.490 119.600 -0.136 0.000 2.236 5 M HA 0.035 4.516 4.480 0.001 0.000 0.266 5 M C 2.158 178.509 176.300 0.086 0.000 1.070 5 M CA 1.091 56.377 55.300 -0.024 0.000 1.137 5 M CB -0.372 32.234 32.600 0.011 0.000 1.378 5 M HN 0.549 nan 8.290 nan 0.000 0.426 6 V N 0.519 120.496 119.914 0.104 0.000 2.490 6 V HA -0.294 3.826 4.120 0.001 0.000 0.250 6 V C 1.925 178.005 176.094 -0.024 0.000 1.061 6 V CA 2.086 64.388 62.300 0.002 0.000 1.064 6 V CB -0.408 31.265 31.823 -0.250 0.000 0.670 6 V HN 0.633 nan 8.190 nan 0.000 0.461 7 Q N -0.378 119.408 119.800 -0.023 0.000 2.046 7 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 7 Q C 2.423 178.419 176.000 -0.006 0.000 0.975 7 Q CA 1.697 57.489 55.803 -0.019 0.000 0.836 7 Q CB -0.411 28.315 28.738 -0.019 0.000 0.896 7 Q HN 0.754 nan 8.270 nan 0.000 0.428 8 A N 0.971 123.793 122.820 0.003 0.000 1.908 8 A HA -0.210 4.111 4.320 0.001 0.000 0.218 8 A C 2.013 179.595 177.584 -0.004 0.000 1.181 8 A CA 1.279 53.323 52.037 0.011 0.000 0.627 8 A CB -0.713 18.304 19.000 0.029 0.000 0.818 8 A HN 0.325 nan 8.150 nan 0.000 0.445 9 I N -0.686 119.898 120.570 0.023 0.000 2.179 9 I HA -0.234 3.937 4.170 0.001 0.000 0.242 9 I C 2.631 178.724 176.117 -0.039 0.000 1.088 9 I CA 1.833 63.140 61.300 0.012 0.000 1.357 9 I CB -0.696 37.365 38.000 0.101 0.000 1.051 9 I HN 0.266 nan 8.210 nan 0.000 0.409 10 T N -0.349 114.190 114.554 -0.026 0.000 2.720 10 T HA -0.260 4.091 4.350 0.001 0.000 0.268 10 T C 1.539 176.223 174.700 -0.027 0.000 1.037 10 T CA 1.984 64.066 62.100 -0.030 0.000 1.144 10 T CB -0.406 68.450 68.868 -0.021 0.000 0.864 10 T HN 0.373 nan 8.240 nan 0.000 0.444 11 D N 0.723 121.110 120.400 -0.022 0.000 2.178 11 D HA -0.007 4.634 4.640 0.001 0.000 0.201 11 D C 2.133 178.402 176.300 -0.051 0.000 0.980 11 D CA 1.019 55.009 54.000 -0.017 0.000 0.842 11 D CB -0.189 40.609 40.800 -0.004 0.000 0.948 11 D HN 0.373 nan 8.370 nan 0.000 0.472 12 A N -0.118 122.645 122.820 -0.094 0.000 1.872 12 A HA -0.044 4.277 4.320 0.001 0.000 0.214 12 A C 2.292 179.785 177.584 -0.152 0.000 1.187 12 A CA 0.794 52.738 52.037 -0.154 0.000 0.614 12 A CB -0.744 18.129 19.000 -0.212 0.000 0.826 12 A HN 0.309 nan 8.150 nan 0.000 0.442 13 L N -0.899 120.239 121.223 -0.143 0.000 1.989 13 L HA -0.214 4.127 4.340 0.001 0.000 0.211 13 L C 2.810 179.592 176.870 -0.146 0.000 1.071 13 L CA 2.004 56.750 54.840 -0.156 0.000 0.749 13 L CB -0.502 41.475 42.059 -0.136 0.000 0.890 13 L HN 0.477 nan 8.230 nan 0.000 0.431 14 R N 0.589 121.051 120.500 -0.063 0.000 2.127 14 R HA -0.169 4.172 4.340 0.001 0.000 0.238 14 R C 2.244 178.558 176.300 0.022 0.000 1.134 14 R CA 1.411 57.530 56.100 0.032 0.000 0.975 14 R CB -0.237 30.150 30.300 0.145 0.000 0.865 14 R HN 0.318 nan 8.270 nan 0.000 0.447 15 I N 0.707 121.264 120.570 -0.021 0.000 2.252 15 I HA -0.220 3.951 4.170 0.001 0.000 0.245 15 I C 2.176 178.260 176.117 -0.056 0.000 1.102 15 I CA 1.126 62.414 61.300 -0.019 0.000 1.385 15 I CB -0.206 37.766 38.000 -0.048 0.000 1.064 15 I HN 0.212 nan 8.210 nan 0.000 0.414 16 E N 0.620 120.753 120.200 -0.112 0.000 2.107 16 E HA -0.119 4.231 4.350 0.001 0.000 0.191 16 E C 2.343 178.847 176.600 -0.160 0.000 0.982 16 E CA 0.920 57.246 56.400 -0.123 0.000 0.809 16 E CB -0.203 29.411 29.700 -0.143 0.000 0.756 16 E HN 0.480 nan 8.360 nan 0.000 0.459 17 L N 0.798 121.846 121.223 -0.292 0.000 2.187 17 L HA -0.207 4.133 4.340 0.001 0.000 0.213 17 L C 2.415 179.068 176.870 -0.362 0.000 1.100 17 L CA 1.102 55.622 54.840 -0.534 0.000 0.765 17 L CB -0.164 41.154 42.059 -1.235 0.000 0.904 17 L HN 0.020 nan 8.230 nan 0.000 0.437 18 K N -0.008 120.335 120.400 -0.096 0.000 2.166 18 K HA -0.027 4.294 4.320 0.001 0.000 0.201 18 K C 1.595 178.240 176.600 0.074 0.000 1.052 18 K CA 1.088 57.468 56.287 0.154 0.000 0.969 18 K CB 0.061 32.706 32.500 0.241 0.000 0.761 18 K HN 0.120 nan 8.250 nan 0.000 0.459 19 N N 0.558 119.270 118.700 0.019 0.000 2.376 19 N HA -0.046 4.695 4.740 0.001 0.000 0.177 19 N C -0.617 174.898 175.510 0.008 0.000 1.024 19 N CA 0.821 53.880 53.050 0.014 0.000 0.893 19 N CB 0.206 38.691 38.487 -0.003 0.000 0.980 19 N HN 0.171 nan 8.380 nan 0.000 0.439 20 D N -0.361 120.034 120.400 -0.008 0.000 2.473 20 D HA 0.183 4.824 4.640 0.001 0.000 0.253 20 D C -2.017 174.291 176.300 0.012 0.000 1.233 20 D CA -2.215 51.786 54.000 0.002 0.000 0.908 20 D CB 1.798 42.594 40.800 -0.006 0.000 1.170 20 D HN -0.049 nan 8.370 nan 0.000 0.558 21 P HA -0.118 nan 4.420 nan 0.000 0.221 21 P C 0.775 178.148 177.300 0.121 0.000 1.145 21 P CA 0.584 63.728 63.100 0.073 0.000 0.795 21 P CB 0.575 32.323 31.700 0.079 0.000 0.775 22 N N -0.097 118.670 118.700 0.112 0.000 2.396 22 N HA -0.025 4.716 4.740 0.001 0.000 0.180 22 N C 0.521 176.178 175.510 0.246 0.000 1.028 22 N CA 0.348 53.524 53.050 0.209 0.000 0.893 22 N CB -0.501 38.033 38.487 0.079 0.000 0.967 22 N HN 0.084 nan 8.380 nan 0.000 0.440 23 V N 2.468 122.443 119.914 0.102 0.000 2.599 23 V HA 0.044 4.164 4.120 0.001 0.000 0.300 23 V C 0.418 176.538 176.094 0.045 0.000 1.034 23 V CA 0.336 62.661 62.300 0.042 0.000 1.115 23 V CB 0.313 32.100 31.823 -0.061 0.000 0.934 23 V HN 0.056 nan 8.190 nan 0.000 0.485 24 L N 6.110 127.374 121.223 0.069 0.000 2.401 24 L HA 0.653 4.993 4.340 0.001 0.000 0.266 24 L C -0.709 176.176 176.870 0.025 0.000 0.991 24 L CA -0.507 54.392 54.840 0.098 0.000 0.818 24 L CB 2.387 44.571 42.059 0.208 0.000 1.321 24 L HN 0.441 nan 8.230 nan 0.000 0.413 25 I N 3.124 123.656 120.570 -0.064 0.000 2.436 25 I HA 0.531 4.702 4.170 0.001 0.000 0.289 25 I C -1.077 174.837 176.117 -0.338 0.000 1.010 25 I CA -0.493 60.666 61.300 -0.234 0.000 1.098 25 I CB 1.562 39.442 38.000 -0.200 0.000 1.266 25 I HN 0.427 nan 8.210 nan 0.000 0.434 26 F N 3.520 123.158 119.950 -0.520 0.000 2.668 26 F HA 0.982 5.510 4.527 0.001 0.000 0.309 26 F C -0.195 175.417 175.800 -0.313 0.000 1.117 26 F CA -0.876 56.722 58.000 -0.671 0.000 0.951 26 F CB 1.548 39.822 39.000 -1.211 0.000 1.323 26 F HN 0.617 nan 8.300 nan 0.000 0.451 27 G N 0.289 109.064 108.800 -0.041 0.000 2.324 27 G HA2 0.319 4.280 3.960 0.001 0.000 0.293 27 G HA3 0.319 4.280 3.960 0.001 0.000 0.293 27 G C -2.162 172.753 174.900 0.025 0.000 1.297 27 G CA -1.136 43.958 45.100 -0.010 0.000 0.853 27 G HN 0.842 nan 8.290 nan 0.000 0.535 28 E N 1.333 121.551 120.200 0.030 0.000 2.328 28 E HA 0.293 4.643 4.350 0.001 0.000 0.265 28 E C -0.498 176.112 176.600 0.016 0.000 1.057 28 E CA 0.232 56.651 56.400 0.032 0.000 0.916 28 E CB 0.412 30.133 29.700 0.034 0.000 0.993 28 E HN 0.462 nan 8.360 nan 0.000 0.446 29 D N 1.603 122.014 120.400 0.018 0.000 2.911 29 D HA -0.171 4.469 4.640 0.001 0.000 0.227 29 D C 0.878 177.172 176.300 -0.010 0.000 1.164 29 D CA 1.075 55.078 54.000 0.006 0.000 0.782 29 D CB -1.423 39.376 40.800 -0.001 0.000 1.094 29 D HN 0.431 nan 8.370 nan 0.000 0.425 30 V N -3.560 116.345 119.914 -0.014 0.000 3.650 30 V HA 0.378 4.498 4.120 0.001 0.000 0.271 30 V C 1.793 177.875 176.094 -0.020 0.000 1.281 30 V CA 1.445 63.725 62.300 -0.033 0.000 1.120 30 V CB 0.765 32.547 31.823 -0.070 0.000 0.856 30 V HN 0.192 nan 8.190 nan 0.000 0.443 31 G N 1.115 109.919 108.800 0.007 0.000 2.542 31 G HA2 0.060 4.020 3.960 0.001 0.000 0.211 31 G HA3 0.060 4.020 3.960 0.001 0.000 0.211 31 G C 1.262 176.181 174.900 0.031 0.000 1.702 31 G CA 0.984 46.103 45.100 0.032 0.000 0.935 31 G HN 0.242 nan 8.290 nan 0.000 0.509 32 V N 1.863 121.799 119.914 0.036 0.000 2.282 32 V HA -0.245 3.876 4.120 0.001 0.000 0.249 32 V C 2.566 178.668 176.094 0.013 0.000 1.057 32 V CA 2.322 64.638 62.300 0.026 0.000 1.032 32 V CB -0.816 31.022 31.823 0.025 0.000 0.645 32 V HN 0.524 nan 8.190 nan 0.000 0.447 33 N N 0.485 119.188 118.700 0.006 0.000 2.453 33 N HA -0.019 4.721 4.740 0.001 0.000 0.183 33 N C 1.416 176.917 175.510 -0.015 0.000 1.041 33 N CA 1.182 54.228 53.050 -0.007 0.000 0.900 33 N CB -0.096 38.384 38.487 -0.013 0.000 0.961 33 N HN 0.588 nan 8.380 nan 0.000 0.443 34 G N -1.598 107.196 108.800 -0.009 0.000 2.168 34 G HA2 -0.113 3.847 3.960 0.001 0.000 0.263 34 G HA3 -0.113 3.847 3.960 0.001 0.000 0.263 34 G C 0.507 175.389 174.900 -0.030 0.000 0.977 34 G CA 0.586 45.678 45.100 -0.014 0.000 0.659 34 G HN 1.152 nan 8.290 nan 0.000 0.533 35 G N -3.063 105.714 108.800 -0.039 0.000 2.674 35 G HA2 0.211 4.171 3.960 0.001 0.000 0.686 35 G HA3 0.211 4.171 3.960 0.001 0.000 0.686 35 G C 0.452 175.292 174.900 -0.101 0.000 1.195 35 G CA -0.092 44.977 45.100 -0.053 0.000 0.776 35 G HN 1.226 nan 8.290 nan 0.000 0.654 36 V N 0.576 120.389 119.914 -0.168 0.000 2.970 36 V HA 0.083 4.204 4.120 0.001 0.000 0.260 36 V C 1.720 177.445 176.094 -0.614 0.000 1.100 36 V CA 2.081 64.157 62.300 -0.372 0.000 1.122 36 V CB -0.555 30.984 31.823 -0.473 0.000 0.721 36 V HN 0.570 nan 8.190 nan 0.000 0.483 37 F N -0.473 119.415 119.950 -0.103 0.000 2.724 37 F HA 0.422 4.950 4.527 0.001 0.000 0.310 37 F C 1.082 176.735 175.800 -0.245 0.000 1.107 37 F CA -0.721 57.163 58.000 -0.195 0.000 1.218 37 F CB 0.431 39.217 39.000 -0.356 0.000 1.042 37 F HN -0.087 nan 8.300 nan 0.000 0.540 38 R N -0.894 119.575 120.500 -0.051 0.000 3.989 38 R HA -0.252 4.089 4.340 0.001 0.000 0.377 38 R C 1.354 177.609 176.300 -0.074 0.000 1.158 38 R CA 0.731 56.796 56.100 -0.058 0.000 1.035 38 R CB -2.609 27.660 30.300 -0.051 0.000 1.557 38 R HN 0.353 nan 8.270 nan 0.000 0.551 39 A N 0.478 123.243 122.820 -0.092 0.000 2.131 39 A HA -0.094 4.226 4.320 0.001 0.000 0.220 39 A C 1.669 179.221 177.584 -0.052 0.000 1.158 39 A CA 1.892 53.872 52.037 -0.094 0.000 0.665 39 A CB -0.309 18.648 19.000 -0.071 0.000 0.795 39 A HN 0.569 nan 8.150 nan 0.000 0.460 40 T N -2.811 111.719 114.554 -0.041 0.000 3.252 40 T HA 0.332 4.682 4.350 0.001 0.000 0.286 40 T C -0.021 174.675 174.700 -0.008 0.000 1.013 40 T CA -0.054 62.030 62.100 -0.028 0.000 0.914 40 T CB 0.052 68.897 68.868 -0.038 0.000 1.131 40 T HN 0.227 nan 8.240 nan 0.000 0.529 41 E N 1.850 122.043 120.200 -0.012 0.000 2.417 41 E HA 0.422 4.773 4.350 0.001 0.000 0.261 41 E C 1.474 178.083 176.600 0.015 0.000 1.000 41 E CA 1.112 57.510 56.400 -0.003 0.000 0.919 41 E CB -0.180 29.512 29.700 -0.013 0.000 0.955 41 E HN 0.520 nan 8.360 nan 0.000 0.455 42 G N 3.957 112.771 108.800 0.023 0.000 2.179 42 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 42 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 42 G C 0.879 175.822 174.900 0.071 0.000 0.977 42 G CA 0.488 45.606 45.100 0.031 0.000 0.641 42 G HN 0.502 nan 8.290 nan 0.000 0.533 43 L N -0.276 121.009 121.223 0.103 0.000 2.044 43 L HA -0.016 4.324 4.340 0.001 0.000 0.205 43 L C 2.835 179.865 176.870 0.266 0.000 1.075 43 L CA 2.031 56.999 54.840 0.213 0.000 0.747 43 L CB -0.482 41.651 42.059 0.123 0.000 0.903 43 L HN 0.468 nan 8.230 nan 0.000 0.435 44 Q N 0.194 120.084 119.800 0.150 0.000 2.119 44 Q HA -0.189 4.151 4.340 0.001 0.000 0.201 44 Q C 2.200 178.263 176.000 0.106 0.000 0.972 44 Q CA 1.553 57.441 55.803 0.142 0.000 0.847 44 Q CB -0.019 28.777 28.738 0.097 0.000 0.903 44 Q HN 0.501 nan 8.270 nan 0.000 0.433 45 A N 0.436 123.291 122.820 0.058 0.000 2.067 45 A HA -0.185 4.135 4.320 0.001 0.000 0.219 45 A C 1.768 179.321 177.584 -0.052 0.000 1.158 45 A CA 1.467 53.508 52.037 0.008 0.000 0.661 45 A CB -0.345 18.654 19.000 -0.002 0.000 0.801 45 A HN 0.586 nan 8.150 nan 0.000 0.452 46 E N -1.912 118.227 120.200 -0.101 0.000 2.216 46 E HA 0.037 4.387 4.350 0.001 0.000 0.192 46 E C 0.874 177.127 176.600 -0.579 0.000 0.973 46 E CA 0.500 56.664 56.400 -0.393 0.000 0.851 46 E CB 0.064 29.390 29.700 -0.623 0.000 0.804 46 E HN 0.617 nan 8.360 nan 0.000 0.477 47 F N -0.187 119.776 119.950 0.021 0.000 2.727 47 F HA 0.386 4.913 4.527 0.001 0.000 0.302 47 F C 0.883 176.706 175.800 0.038 0.000 1.107 47 F CA 0.418 58.436 58.000 0.030 0.000 1.277 47 F CB 1.423 40.444 39.000 0.035 0.000 1.079 47 F HN 0.095 nan 8.300 nan 0.000 0.594 48 G N 0.858 109.768 108.800 0.184 0.000 2.662 48 G HA2 -0.218 3.742 3.960 0.001 0.000 0.686 48 G HA3 -0.218 3.742 3.960 0.001 0.000 0.686 48 G C 0.268 175.259 174.900 0.153 0.000 1.271 48 G CA -0.212 44.966 45.100 0.129 0.000 0.816 48 G HN 0.220 nan 8.290 nan 0.000 0.608 49 E N -0.275 119.993 120.200 0.113 0.000 2.204 49 E HA -0.168 4.182 4.350 0.001 0.000 0.195 49 E C 2.167 178.854 176.600 0.145 0.000 0.990 49 E CA 1.571 58.051 56.400 0.134 0.000 0.821 49 E CB -0.027 29.713 29.700 0.067 0.000 0.750 49 E HN 0.590 nan 8.360 nan 0.000 0.477 50 D N -0.338 120.111 120.400 0.080 0.000 2.269 50 D HA -0.166 4.475 4.640 0.001 0.000 0.208 50 D C 1.555 177.939 176.300 0.141 0.000 0.963 50 D CA 0.558 54.567 54.000 0.015 0.000 0.864 50 D CB 0.018 40.820 40.800 0.003 0.000 0.936 50 D HN 0.097 nan 8.370 nan 0.000 0.505 51 R N -0.024 120.612 120.500 0.227 0.000 2.221 51 R HA 0.252 4.593 4.340 0.001 0.000 0.195 51 R C 0.114 176.542 176.300 0.214 0.000 0.956 51 R CA 0.161 56.389 56.100 0.212 0.000 1.064 51 R CB 1.109 31.502 30.300 0.155 0.000 1.049 51 R HN 0.065 nan 8.270 nan 0.000 0.534 52 V N 3.131 123.192 119.914 0.246 0.000 2.462 52 V HA 0.366 4.487 4.120 0.001 0.000 0.288 52 V C -1.046 175.161 176.094 0.189 0.000 1.020 52 V CA -0.899 61.456 62.300 0.091 0.000 0.857 52 V CB 1.210 33.072 31.823 0.065 0.000 1.013 52 V HN 0.117 nan 8.190 nan 0.000 0.431 53 F N 0.873 120.869 119.950 0.077 0.000 2.629 53 F HA 0.795 5.322 4.527 0.001 0.000 0.316 53 F C -0.391 175.457 175.800 0.080 0.000 1.081 53 F CA -1.294 56.738 58.000 0.053 0.000 0.954 53 F CB 1.113 40.116 39.000 0.005 0.000 1.337 53 F HN 0.252 nan 8.300 nan 0.000 0.474 54 D N 0.680 121.224 120.400 0.240 0.000 2.253 54 D HA 0.451 5.092 4.640 0.001 0.000 0.249 54 D C -0.172 176.262 176.300 0.224 0.000 1.049 54 D CA 0.074 54.164 54.000 0.149 0.000 0.929 54 D CB 2.061 42.920 40.800 0.098 0.000 1.176 54 D HN 0.810 nan 8.370 nan 0.000 0.437 55 T N -2.122 112.531 114.554 0.165 0.000 2.926 55 T HA 0.659 5.009 4.350 0.001 0.000 0.289 55 T C -2.587 172.169 174.700 0.094 0.000 1.054 55 T CA -1.845 60.353 62.100 0.163 0.000 1.015 55 T CB 1.362 70.347 68.868 0.197 0.000 1.167 55 T HN -0.044 nan 8.240 nan 0.000 0.526 56 P HA 0.203 nan 4.420 nan 0.000 0.272 56 P C -0.411 176.910 177.300 0.035 0.000 1.254 56 P CA -0.672 62.453 63.100 0.040 0.000 0.795 56 P CB 0.335 32.052 31.700 0.028 0.000 1.022 57 L N 0.790 122.022 121.223 0.015 0.000 2.391 57 L HA 0.456 4.796 4.340 0.001 0.000 0.249 57 L C -0.609 176.255 176.870 -0.011 0.000 1.308 57 L CA 0.011 54.849 54.840 -0.003 0.000 1.209 57 L CB -1.235 40.812 42.059 -0.019 0.000 1.401 57 L HN 0.331 nan 8.230 nan 0.000 0.416 58 A N 2.022 124.846 122.820 0.007 0.000 2.547 58 A HA 0.372 4.693 4.320 0.001 0.000 0.279 58 A C 0.354 177.956 177.584 0.030 0.000 1.088 58 A CA -0.591 51.451 52.037 0.008 0.000 0.796 58 A CB 0.968 19.977 19.000 0.015 0.000 1.308 58 A HN 0.547 nan 8.150 nan 0.000 0.415 59 E N 0.757 120.971 120.200 0.024 0.000 2.058 59 E HA -0.141 4.210 4.350 0.001 0.000 0.194 59 E C 2.107 178.741 176.600 0.057 0.000 0.997 59 E CA 1.942 58.372 56.400 0.050 0.000 0.801 59 E CB -0.048 29.687 29.700 0.059 0.000 0.746 59 E HN 0.661 nan 8.360 nan 0.000 0.450 60 S N -0.551 115.175 115.700 0.044 0.000 2.370 60 S HA -0.157 4.313 4.470 0.001 0.000 0.226 60 S C 2.059 176.689 174.600 0.051 0.000 1.033 60 S CA 1.504 59.730 58.200 0.044 0.000 1.011 60 S CB -0.677 62.543 63.200 0.033 0.000 0.852 60 S HN 0.433 nan 8.310 nan 0.000 0.457 61 G N 1.105 109.934 108.800 0.049 0.000 2.408 61 G HA2 -0.092 3.868 3.960 0.001 0.000 0.217 61 G HA3 -0.092 3.868 3.960 0.001 0.000 0.217 61 G C 1.378 176.331 174.900 0.088 0.000 1.150 61 G CA 0.825 45.958 45.100 0.054 0.000 0.776 61 G HN 0.580 nan 8.290 nan 0.000 0.542 62 I N 1.220 121.860 120.570 0.117 0.000 2.226 62 I HA -0.074 4.097 4.170 0.001 0.000 0.245 62 I C 3.079 179.329 176.117 0.221 0.000 1.100 62 I CA 1.001 62.425 61.300 0.206 0.000 1.374 62 I CB -0.481 37.624 38.000 0.175 0.000 1.057 62 I HN 0.232 nan 8.210 nan 0.000 0.413 63 G N 0.582 109.461 108.800 0.132 0.000 2.418 63 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 63 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 63 G C 1.719 176.682 174.900 0.106 0.000 1.158 63 G CA 0.854 46.020 45.100 0.110 0.000 0.771 63 G HN 0.498 nan 8.290 nan 0.000 0.545 64 G N 0.687 109.537 108.800 0.083 0.000 2.402 64 G HA2 -0.114 3.847 3.960 0.001 0.000 0.216 64 G HA3 -0.114 3.847 3.960 0.001 0.000 0.216 64 G C 1.733 176.670 174.900 0.062 0.000 1.162 64 G CA 0.916 46.051 45.100 0.058 0.000 0.777 64 G HN 0.371 nan 8.290 nan 0.000 0.539 65 L N 1.397 122.666 121.223 0.077 0.000 2.042 65 L HA 0.044 4.385 4.340 0.001 0.000 0.210 65 L C 3.099 180.013 176.870 0.075 0.000 1.076 65 L CA 2.115 56.972 54.840 0.029 0.000 0.749 65 L CB -0.656 41.396 42.059 -0.012 0.000 0.893 65 L HN 0.251 nan 8.230 nan 0.000 0.432 66 A N -0.342 122.627 122.820 0.248 0.000 1.858 66 A HA -0.201 4.120 4.320 0.001 0.000 0.216 66 A C 2.259 179.939 177.584 0.159 0.000 1.190 66 A CA 2.095 54.331 52.037 0.333 0.000 0.617 66 A CB -0.879 18.307 19.000 0.309 0.000 0.827 66 A HN 0.478 nan 8.150 nan 0.000 0.443 67 I N -0.203 120.427 120.570 0.100 0.000 2.118 67 I HA -0.270 3.901 4.170 0.001 0.000 0.241 67 I C 2.744 178.878 176.117 0.029 0.000 1.070 67 I CA 1.340 62.669 61.300 0.048 0.000 1.327 67 I CB -0.817 37.199 38.000 0.027 0.000 1.034 67 I HN 0.411 nan 8.210 nan 0.000 0.405 68 G N 1.038 109.853 108.800 0.026 0.000 2.446 68 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 68 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 68 G C 1.709 176.641 174.900 0.052 0.000 1.168 68 G CA 0.649 45.755 45.100 0.011 0.000 0.771 68 G HN 0.292 nan 8.290 nan 0.000 0.551 69 L N 0.622 121.892 121.223 0.079 0.000 2.141 69 L HA -0.006 4.334 4.340 0.001 0.000 0.209 69 L C 3.341 180.376 176.870 0.275 0.000 1.094 69 L CA 0.830 55.780 54.840 0.183 0.000 0.763 69 L CB -0.268 41.832 42.059 0.069 0.000 0.908 69 L HN 0.313 nan 8.230 nan 0.000 0.437 70 A N 0.058 122.964 122.820 0.145 0.000 1.898 70 A HA -0.107 4.214 4.320 0.001 0.000 0.216 70 A C 2.140 179.739 177.584 0.025 0.000 1.181 70 A CA 1.073 53.151 52.037 0.069 0.000 0.620 70 A CB -0.631 18.372 19.000 0.005 0.000 0.819 70 A HN 0.364 nan 8.150 nan 0.000 0.442 71 L N -0.522 120.708 121.223 0.013 0.000 2.549 71 L HA -0.121 4.219 4.340 0.001 0.000 0.230 71 L C 1.805 178.703 176.870 0.047 0.000 1.162 71 L CA 0.572 55.401 54.840 -0.018 0.000 0.834 71 L CB -0.176 41.807 42.059 -0.126 0.000 0.947 71 L HN 0.369 nan 8.230 nan 0.000 0.452 72 Q N -0.455 119.391 119.800 0.075 0.000 2.219 72 Q HA 0.197 4.537 4.340 0.001 0.000 0.209 72 Q C 1.338 177.243 176.000 -0.158 0.000 0.854 72 Q CA 0.645 56.476 55.803 0.046 0.000 0.960 72 Q CB 1.203 30.064 28.738 0.206 0.000 1.116 72 Q HN 0.463 nan 8.270 nan 0.000 0.500 73 G N 0.572 109.301 108.800 -0.118 0.000 2.157 73 G HA2 -0.254 3.707 3.960 0.001 0.000 0.239 73 G HA3 -0.254 3.707 3.960 0.001 0.000 0.239 73 G C -0.096 174.620 174.900 -0.307 0.000 0.982 73 G CA -0.195 44.776 45.100 -0.215 0.000 0.650 73 G HN 0.234 nan 8.290 nan 0.000 0.527 74 F N -0.277 119.683 119.950 0.017 0.000 2.368 74 F HA 0.701 5.228 4.527 0.001 0.000 0.315 74 F C 1.249 177.061 175.800 0.018 0.000 1.145 74 F CA -0.767 57.250 58.000 0.029 0.000 1.095 74 F CB 0.912 39.942 39.000 0.049 0.000 1.286 74 F HN -0.032 nan 8.300 nan 0.000 0.530 75 R N 2.963 123.612 120.500 0.248 0.000 2.664 75 R HA 0.318 4.659 4.340 0.001 0.000 0.281 75 R C -2.745 173.634 176.300 0.131 0.000 1.383 75 R CA -1.929 54.245 56.100 0.124 0.000 1.563 75 R CB 0.234 30.577 30.300 0.072 0.000 1.131 75 R HN 0.195 nan 8.270 nan 0.000 0.599 76 P HA 0.003 nan 4.420 nan 0.000 0.271 76 P C -0.520 176.769 177.300 -0.020 0.000 1.226 76 P CA 0.027 63.239 63.100 0.186 0.000 0.765 76 P CB 1.510 33.399 31.700 0.315 0.000 0.835 77 V N 6.456 126.277 119.914 -0.156 0.000 2.271 77 V HA 0.205 4.325 4.120 0.001 0.000 0.259 77 V C -1.634 174.136 176.094 -0.540 0.000 1.030 77 V CA -1.745 60.392 62.300 -0.272 0.000 0.957 77 V CB 0.804 32.498 31.823 -0.215 0.000 1.186 77 V HN 0.551 nan 8.190 nan 0.000 0.471 78 P HA 0.311 nan 4.420 nan 0.000 0.275 78 P C -0.555 176.470 177.300 -0.458 0.000 1.266 78 P CA -0.224 62.288 63.100 -0.979 0.000 0.793 78 P CB 1.703 32.930 31.700 -0.788 0.000 1.074 79 E N 0.189 120.186 120.200 -0.340 0.000 2.290 79 E HA 0.384 4.734 4.350 0.001 0.000 0.274 79 E C -1.218 175.352 176.600 -0.050 0.000 0.889 79 E CA -0.668 55.643 56.400 -0.149 0.000 0.760 79 E CB 1.256 30.878 29.700 -0.129 0.000 1.206 79 E HN 0.185 nan 8.360 nan 0.000 0.419 80 I N 4.791 125.376 120.570 0.026 0.000 2.328 80 I HA 0.072 4.242 4.170 0.001 0.000 0.287 80 I C 1.445 177.628 176.117 0.109 0.000 1.012 80 I CA -0.008 61.355 61.300 0.106 0.000 1.195 80 I CB 0.893 39.000 38.000 0.177 0.000 1.350 80 I HN 0.881 nan 8.210 nan 0.000 0.464 81 Q N 4.832 124.712 119.800 0.135 0.000 2.165 81 Q HA -0.181 4.160 4.340 0.001 0.000 0.215 81 Q C -0.662 175.209 176.000 -0.214 0.000 1.010 81 Q CA 2.261 58.108 55.803 0.073 0.000 0.896 81 Q CB 0.186 29.089 28.738 0.276 0.000 0.956 81 Q HN 0.547 nan 8.270 nan 0.000 0.413 82 F N -2.520 117.507 119.950 0.128 0.000 2.588 82 F HA 0.207 4.734 4.527 0.001 0.000 0.314 82 F C -0.329 175.314 175.800 -0.262 0.000 1.134 82 F CA -0.968 56.895 58.000 -0.229 0.000 0.961 82 F CB 1.121 39.612 39.000 -0.849 0.000 1.239 82 F HN -0.120 nan 8.300 nan 0.000 0.448 83 F N 1.863 121.727 119.950 -0.144 0.000 2.449 83 F HA 0.002 4.530 4.527 0.001 0.000 0.299 83 F C 2.011 177.612 175.800 -0.331 0.000 1.092 83 F CA 1.618 59.505 58.000 -0.188 0.000 1.446 83 F CB -0.448 38.457 39.000 -0.159 0.000 1.084 83 F HN 0.587 nan 8.300 nan 0.000 0.567 84 G N -1.331 107.200 108.800 -0.449 0.000 2.559 84 G HA2 -0.224 3.736 3.960 0.001 0.000 0.216 84 G HA3 -0.224 3.736 3.960 0.001 0.000 0.216 84 G C 0.981 175.537 174.900 -0.574 0.000 1.126 84 G CA 0.251 44.983 45.100 -0.612 0.000 0.778 84 G HN 0.303 nan 8.290 nan 0.000 0.543 85 F N -0.159 119.645 119.950 -0.243 0.000 2.660 85 F HA 0.306 4.834 4.527 0.001 0.000 0.302 85 F C 1.883 177.538 175.800 -0.241 0.000 1.103 85 F CA -1.389 56.508 58.000 -0.172 0.000 1.340 85 F CB -0.068 38.904 39.000 -0.047 0.000 1.048 85 F HN 0.019 nan 8.300 nan 0.000 0.551 86 V N -0.351 119.324 119.914 -0.398 0.000 2.626 86 V HA -0.283 3.837 4.120 0.001 0.000 0.252 86 V C 2.162 178.123 176.094 -0.220 0.000 1.067 86 V CA 1.829 63.859 62.300 -0.449 0.000 1.081 86 V CB -0.515 30.645 31.823 -1.104 0.000 0.686 86 V HN 0.274 nan 8.190 nan 0.000 0.468 87 Y N 1.036 121.260 120.300 -0.125 0.000 2.181 87 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 87 Y C 2.441 178.322 175.900 -0.032 0.000 1.179 87 Y CA 1.911 59.969 58.100 -0.071 0.000 1.179 87 Y CB -0.845 37.592 38.460 -0.038 0.000 0.973 87 Y HN 0.379 nan 8.280 nan 0.000 0.519 88 E N -1.056 119.229 120.200 0.142 0.000 2.347 88 E HA -0.043 4.307 4.350 0.001 0.000 0.196 88 E C 1.492 178.125 176.600 0.055 0.000 1.008 88 E CA 0.601 57.052 56.400 0.085 0.000 0.852 88 E CB 0.039 29.777 29.700 0.064 0.000 0.783 88 E HN 0.227 nan 8.360 nan 0.000 0.505 89 V N 0.230 120.170 119.914 0.043 0.000 3.159 89 V HA 0.078 4.199 4.120 0.001 0.000 0.333 89 V C 0.907 177.017 176.094 0.026 0.000 1.424 89 V CA 0.004 62.325 62.300 0.035 0.000 1.125 89 V CB 0.014 31.861 31.823 0.040 0.000 1.075 89 V HN 0.170 nan 8.190 nan 0.000 0.482 90 M N 0.281 119.898 119.600 0.027 0.000 2.144 90 M HA -0.165 4.315 4.480 0.001 0.000 0.260 90 M C 1.750 178.065 176.300 0.026 0.000 1.067 90 M CA 2.210 57.524 55.300 0.024 0.000 1.095 90 M CB -0.972 31.656 32.600 0.046 0.000 1.365 90 M HN 0.563 nan 8.290 nan 0.000 0.406 91 D N -0.411 120.006 120.400 0.027 0.000 2.117 91 D HA -0.077 4.564 4.640 0.001 0.000 0.198 91 D C 1.937 178.252 176.300 0.026 0.000 0.982 91 D CA 1.298 55.312 54.000 0.024 0.000 0.828 91 D CB 0.218 41.030 40.800 0.021 0.000 0.967 91 D HN 0.158 nan 8.370 nan 0.000 0.464 92 S N -0.886 114.833 115.700 0.032 0.000 2.402 92 S HA -0.021 4.450 4.470 0.001 0.000 0.229 92 S C 1.957 176.580 174.600 0.038 0.000 1.021 92 S CA 0.498 58.719 58.200 0.036 0.000 0.974 92 S CB -0.082 63.145 63.200 0.045 0.000 0.800 92 S HN 0.299 nan 8.310 nan 0.000 0.484 93 I N 0.136 120.730 120.570 0.039 0.000 2.188 93 I HA -0.141 4.030 4.170 0.001 0.000 0.237 93 I C 2.028 178.165 176.117 0.034 0.000 1.073 93 I CA 0.927 62.253 61.300 0.043 0.000 1.359 93 I CB -0.295 37.738 38.000 0.055 0.000 1.083 93 I HN 0.337 nan 8.210 nan 0.000 0.412 94 C N 0.449 119.765 119.300 0.027 0.000 2.551 94 C HA 0.181 4.642 4.460 0.001 0.000 0.277 94 C C 2.642 177.637 174.990 0.008 0.000 1.349 94 C CA 0.394 59.421 59.018 0.016 0.000 1.750 94 C CB -1.078 26.670 27.740 0.013 0.000 2.058 94 C HN 0.651 nan 8.230 nan 0.000 0.518 95 G N -0.541 108.268 108.800 0.014 0.000 2.603 95 G HA2 0.041 4.002 3.960 0.001 0.000 0.214 95 G HA3 0.041 4.002 3.960 0.001 0.000 0.214 95 G C 1.603 176.515 174.900 0.020 0.000 1.140 95 G CA 0.498 45.605 45.100 0.013 0.000 0.800 95 G HN 0.441 nan 8.290 nan 0.000 0.533 96 Q N -0.196 119.619 119.800 0.025 0.000 2.505 96 Q HA 0.181 4.521 4.340 0.001 0.000 0.184 96 Q C 2.621 178.643 176.000 0.037 0.000 0.878 96 Q CA 0.572 56.393 55.803 0.030 0.000 0.811 96 Q CB -1.096 27.657 28.738 0.026 0.000 1.118 96 Q HN 0.497 nan 8.270 nan 0.000 0.605 97 M N 0.478 120.100 119.600 0.036 0.000 2.108 97 M HA -0.081 4.400 4.480 0.001 0.000 0.257 97 M C 1.967 178.296 176.300 0.048 0.000 1.071 97 M CA 2.495 57.820 55.300 0.042 0.000 1.093 97 M CB -0.677 31.947 32.600 0.040 0.000 1.345 97 M HN 0.106 nan 8.290 nan 0.000 0.403 98 A N 0.817 123.660 122.820 0.038 0.000 2.121 98 A HA -0.060 4.260 4.320 0.001 0.000 0.218 98 A C 2.140 179.745 177.584 0.036 0.000 1.154 98 A CA 1.400 53.456 52.037 0.032 0.000 0.679 98 A CB -0.535 18.473 19.000 0.013 0.000 0.795 98 A HN 0.724 nan 8.150 nan 0.000 0.458 99 R N -0.905 119.622 120.500 0.046 0.000 2.282 99 R HA 0.218 4.558 4.340 0.001 0.000 0.195 99 R C 1.364 177.759 176.300 0.159 0.000 0.909 99 R CA 0.069 56.213 56.100 0.074 0.000 1.039 99 R CB -0.099 30.226 30.300 0.043 0.000 1.015 99 R HN 0.336 nan 8.270 nan 0.000 0.513 100 I N 1.818 122.462 120.570 0.123 0.000 2.145 100 I HA -0.340 3.830 4.170 0.001 0.000 0.244 100 I C 2.562 178.789 176.117 0.184 0.000 1.075 100 I CA 1.667 63.049 61.300 0.136 0.000 1.332 100 I CB -0.883 37.174 38.000 0.096 0.000 1.033 100 I HN 0.218 nan 8.210 nan 0.000 0.410 101 R N -0.120 120.494 120.500 0.190 0.000 2.081 101 R HA -0.241 4.100 4.340 0.001 0.000 0.235 101 R C 2.615 179.022 176.300 0.179 0.000 1.131 101 R CA 1.649 57.863 56.100 0.191 0.000 0.960 101 R CB -0.523 29.882 30.300 0.175 0.000 0.856 101 R HN 0.348 nan 8.270 nan 0.000 0.436 102 Y N 1.193 121.532 120.300 0.065 0.000 2.114 102 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 102 Y C 2.487 178.418 175.900 0.052 0.000 1.143 102 Y CA 2.074 60.203 58.100 0.049 0.000 1.135 102 Y CB -0.393 38.091 38.460 0.039 0.000 0.980 102 Y HN -0.028 nan 8.280 nan 0.000 0.499 103 R N -0.102 120.580 120.500 0.304 0.000 2.170 103 R HA -0.155 4.185 4.340 0.001 0.000 0.242 103 R C 1.346 177.682 176.300 0.060 0.000 1.145 103 R CA 1.933 58.137 56.100 0.174 0.000 0.984 103 R CB -0.548 29.871 30.300 0.198 0.000 0.869 103 R HN 0.567 nan 8.270 nan 0.000 0.455 104 T N -3.812 110.795 114.554 0.089 0.000 3.134 104 T HA 0.250 4.601 4.350 0.001 0.000 0.260 104 T C 0.898 175.610 174.700 0.021 0.000 1.027 104 T CA 0.201 62.361 62.100 0.101 0.000 0.913 104 T CB 0.819 69.838 68.868 0.252 0.000 1.046 104 T HN 0.351 nan 8.240 nan 0.000 0.553 105 G N 0.821 109.592 108.800 -0.048 0.000 2.283 105 G HA2 0.077 4.038 3.960 0.001 0.000 0.280 105 G HA3 0.077 4.038 3.960 0.001 0.000 0.280 105 G C 1.159 176.036 174.900 -0.037 0.000 1.029 105 G CA 0.435 45.489 45.100 -0.077 0.000 0.840 105 G HN 1.795 nan 8.290 nan 0.000 0.505 106 G N -0.848 107.955 108.800 0.004 0.000 2.225 106 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 106 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 106 G C 1.279 176.170 174.900 -0.014 0.000 0.988 106 G CA 1.387 46.492 45.100 0.007 0.000 0.625 106 G HN 1.512 nan 8.290 nan 0.000 0.527 107 R N -0.050 120.423 120.500 -0.046 0.000 2.105 107 R HA 0.095 4.435 4.340 0.001 0.000 0.239 107 R C 0.530 176.680 176.300 -0.250 0.000 1.135 107 R CA 1.415 57.405 56.100 -0.183 0.000 0.967 107 R CB -0.358 29.796 30.300 -0.245 0.000 0.861 107 R HN 0.485 nan 8.270 nan 0.000 0.442 108 Y N -0.976 119.378 120.300 0.090 0.000 2.524 108 Y HA 0.386 4.937 4.550 0.001 0.000 0.344 108 Y C -0.151 175.876 175.900 0.211 0.000 1.012 108 Y CA -0.847 57.339 58.100 0.142 0.000 1.068 108 Y CB 1.763 40.271 38.460 0.080 0.000 1.249 108 Y HN 0.274 nan 8.280 nan 0.000 0.468 109 H N -1.037 118.159 119.070 0.211 0.000 2.977 109 H HA 0.714 5.271 4.556 0.001 0.000 0.350 109 H C -1.462 173.933 175.328 0.113 0.000 1.238 109 H CA -1.381 54.745 56.048 0.129 0.000 1.124 109 H CB 1.514 31.326 29.762 0.084 0.000 1.866 109 H HN 0.376 nan 8.280 nan 0.000 0.550 110 M N 2.530 122.138 119.600 0.014 0.000 2.065 110 M HA 0.215 4.696 4.480 0.001 0.000 0.308 110 M C -2.728 173.559 176.300 -0.021 0.000 0.939 110 M CA -1.967 53.305 55.300 -0.048 0.000 0.890 110 M CB 1.323 33.937 32.600 0.024 0.000 1.383 110 M HN 0.527 nan 8.290 nan 0.000 0.381 111 P HA 0.295 nan 4.420 nan 0.000 0.230 111 P C -0.533 176.771 177.300 0.008 0.000 1.791 111 P CA 0.217 63.324 63.100 0.011 0.000 1.020 111 P CB -0.280 31.433 31.700 0.022 0.000 1.977 112 I N 0.876 121.453 120.570 0.011 0.000 2.441 112 I HA 0.324 4.495 4.170 0.001 0.000 0.295 112 I C 0.304 176.412 176.117 -0.014 0.000 0.994 112 I CA -0.408 60.895 61.300 0.005 0.000 1.144 112 I CB 2.146 40.157 38.000 0.019 0.000 1.314 112 I HN -0.094 nan 8.210 nan 0.000 0.445 113 T N 6.745 121.269 114.554 -0.049 0.000 2.833 113 T HA 0.541 4.892 4.350 0.001 0.000 0.297 113 T C -0.182 174.469 174.700 -0.081 0.000 1.015 113 T CA -0.316 61.746 62.100 -0.062 0.000 0.963 113 T CB 0.701 69.498 68.868 -0.117 0.000 0.955 113 T HN 0.252 nan 8.240 nan 0.000 0.449 114 I N 3.624 124.171 120.570 -0.038 0.000 2.331 114 I HA 0.395 4.565 4.170 0.001 0.000 0.292 114 I C 0.661 176.769 176.117 -0.015 0.000 0.998 114 I CA -0.632 60.642 61.300 -0.044 0.000 1.267 114 I CB 0.973 38.978 38.000 0.008 0.000 1.386 114 I HN 0.285 nan 8.210 nan 0.000 0.476 115 R N 3.987 124.466 120.500 -0.034 0.000 2.407 115 R HA 0.650 4.990 4.340 0.001 0.000 0.303 115 R C -0.694 175.610 176.300 0.006 0.000 0.981 115 R CA -0.456 55.662 56.100 0.029 0.000 0.905 115 R CB 1.906 32.213 30.300 0.011 0.000 1.099 115 R HN 0.589 nan 8.270 nan 0.000 0.459 116 S N 3.283 118.975 115.700 -0.013 0.000 2.563 116 S HA 0.393 4.864 4.470 0.001 0.000 0.279 116 S C -2.832 171.751 174.600 -0.029 0.000 1.155 116 S CA -1.263 56.928 58.200 -0.015 0.000 0.928 116 S CB 1.715 64.943 63.200 0.047 0.000 1.107 116 S HN 0.371 nan 8.310 nan 0.000 0.462 117 P HA 0.567 nan 4.420 nan 0.000 0.281 117 P C -0.943 176.390 177.300 0.055 0.000 1.249 117 P CA -0.284 62.750 63.100 -0.109 0.000 0.810 117 P CB 0.604 32.138 31.700 -0.276 0.000 1.008 118 F N -1.695 118.083 119.950 -0.286 0.000 3.215 118 F HA 0.788 5.316 4.527 0.001 0.000 0.326 118 F C -0.382 175.135 175.800 -0.472 0.000 1.189 118 F CA -0.506 57.356 58.000 -0.230 0.000 0.905 118 F CB 0.217 39.114 39.000 -0.172 0.000 1.485 118 F HN 0.769 nan 8.300 nan 0.000 0.508 119 G N -0.381 108.022 108.800 -0.663 0.000 2.692 119 G HA2 0.487 4.448 3.960 0.001 0.000 0.686 119 G HA3 0.487 4.448 3.960 0.001 0.000 0.686 119 G C -0.622 174.063 174.900 -0.358 0.000 1.243 119 G CA -0.269 44.159 45.100 -1.120 0.000 0.782 119 G HN 1.940 nan 8.290 nan 0.000 0.625 120 G N -1.475 107.359 108.800 0.056 0.000 2.932 120 G HA2 0.921 4.881 3.960 0.001 0.000 0.283 120 G HA3 0.921 4.881 3.960 0.001 0.000 0.283 120 G C 1.060 176.127 174.900 0.279 0.000 1.336 120 G CA 0.652 45.914 45.100 0.271 0.000 1.056 120 G HN 2.569 nan 8.290 nan 0.000 0.522 121 G N -2.542 106.425 108.800 0.279 0.000 2.141 121 G HA2 0.081 4.041 3.960 0.001 0.000 0.195 121 G HA3 0.081 4.041 3.960 0.001 0.000 0.195 121 G C 0.403 175.439 174.900 0.227 0.000 1.012 121 G CA 0.677 45.922 45.100 0.242 0.000 0.696 121 G HN 2.047 nan 8.290 nan 0.000 0.508 122 V N -4.596 115.469 119.914 0.251 0.000 3.537 122 V HA 0.444 4.565 4.120 0.001 0.000 0.315 122 V C 0.819 177.083 176.094 0.284 0.000 1.541 122 V CA 0.631 63.062 62.300 0.219 0.000 1.160 122 V CB -0.768 31.159 31.823 0.173 0.000 0.998 122 V HN 0.919 nan 8.190 nan 0.000 0.473 123 H N 1.566 120.689 119.070 0.088 0.000 2.791 123 H HA -0.131 4.425 4.556 0.001 0.000 0.302 123 H C 0.886 176.216 175.328 0.003 0.000 1.198 123 H CA 0.966 57.050 56.048 0.060 0.000 1.145 123 H CB -2.067 27.727 29.762 0.054 0.000 1.385 123 H HN 0.979 nan 8.280 nan 0.000 0.409 124 T N -2.009 112.570 114.554 0.042 0.000 2.802 124 T HA 0.430 4.780 4.350 0.001 0.000 0.305 124 T C -1.587 172.957 174.700 -0.260 0.000 1.053 124 T CA -1.382 60.639 62.100 -0.130 0.000 1.058 124 T CB 1.716 70.495 68.868 -0.149 0.000 0.988 124 T HN 0.023 nan 8.240 nan 0.000 0.539 125 P HA 0.205 nan 4.420 nan 0.000 0.275 125 P C -0.016 177.101 177.300 -0.306 0.000 1.270 125 P CA -0.703 62.161 63.100 -0.392 0.000 0.791 125 P CB 0.256 31.657 31.700 -0.498 0.000 1.089 126 E N 0.382 120.496 120.200 -0.143 0.000 2.437 126 E HA -0.043 4.307 4.350 0.001 0.000 0.263 126 E C 0.032 176.636 176.600 0.007 0.000 1.030 126 E CA -0.060 56.279 56.400 -0.102 0.000 0.934 126 E CB -0.266 29.389 29.700 -0.075 0.000 0.943 126 E HN 0.334 nan 8.360 nan 0.000 0.444 127 L N 2.729 123.881 121.223 -0.118 0.000 4.001 127 L HA -0.299 4.042 4.340 0.001 0.000 0.413 127 L C 0.071 176.699 176.870 -0.403 0.000 1.185 127 L CA 0.500 55.233 54.840 -0.177 0.000 0.963 127 L CB -1.526 40.515 42.059 -0.030 0.000 1.976 127 L HN 0.723 nan 8.230 nan 0.000 0.939 128 H N -3.003 115.738 119.070 -0.548 0.000 2.594 128 H HA 0.190 4.746 4.556 0.001 0.000 0.274 128 H C 1.862 176.989 175.328 -0.335 0.000 0.982 128 H CA 1.150 56.805 56.048 -0.655 0.000 1.228 128 H CB 0.488 29.747 29.762 -0.837 0.000 1.447 128 H HN 0.224 nan 8.280 nan 0.000 0.485 129 S N 0.089 115.544 115.700 -0.409 0.000 2.502 129 S HA 0.032 4.503 4.470 0.001 0.000 0.215 129 S C -0.157 174.220 174.600 -0.371 0.000 1.009 129 S CA -0.149 57.781 58.200 -0.450 0.000 0.908 129 S CB 0.157 62.957 63.200 -0.667 0.000 0.801 129 S HN 0.377 nan 8.310 nan 0.000 0.505 130 D N 2.414 122.546 120.400 -0.446 0.000 2.601 130 D HA 0.023 4.664 4.640 0.001 0.000 0.229 130 D C -0.311 176.082 176.300 0.155 0.000 1.140 130 D CA 0.787 54.775 54.000 -0.020 0.000 0.862 130 D CB 0.263 41.041 40.800 -0.036 0.000 1.192 130 D HN -0.021 nan 8.370 nan 0.000 0.480 131 S N 1.364 117.223 115.700 0.266 0.000 2.434 131 S HA 0.280 4.751 4.470 0.001 0.000 0.318 131 S C 0.389 175.077 174.600 0.146 0.000 1.062 131 S CA -0.644 57.699 58.200 0.238 0.000 1.116 131 S CB 0.185 63.570 63.200 0.308 0.000 0.977 131 S HN 0.310 nan 8.310 nan 0.000 0.480 132 L N 3.191 124.484 121.223 0.116 0.000 3.062 132 L HA 0.225 4.566 4.340 0.001 0.000 0.255 132 L C 1.888 178.854 176.870 0.161 0.000 1.274 132 L CA -0.199 54.703 54.840 0.104 0.000 1.047 132 L CB 0.028 42.054 42.059 -0.056 0.000 1.402 132 L HN 0.551 nan 8.230 nan 0.000 0.550 133 E N 0.386 120.610 120.200 0.039 0.000 2.347 133 E HA -0.099 4.251 4.350 0.001 0.000 0.196 133 E C 1.731 178.328 176.600 -0.006 0.000 1.008 133 E CA 1.130 57.504 56.400 -0.043 0.000 0.852 133 E CB -0.088 29.482 29.700 -0.218 0.000 0.783 133 E HN 0.381 nan 8.360 nan 0.000 0.505 134 G N 1.773 110.593 108.800 0.033 0.000 2.448 134 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 134 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 134 G C 1.736 176.654 174.900 0.030 0.000 1.127 134 G CA 0.761 45.879 45.100 0.030 0.000 0.766 134 G HN 0.215 nan 8.290 nan 0.000 0.552 135 L N 0.691 121.943 121.223 0.049 0.000 2.007 135 L HA -0.042 4.299 4.340 0.001 0.000 0.205 135 L C 3.067 179.959 176.870 0.037 0.000 1.073 135 L CA 1.182 56.048 54.840 0.044 0.000 0.744 135 L CB -0.900 41.188 42.059 0.048 0.000 0.898 135 L HN 0.212 nan 8.230 nan 0.000 0.435 136 V N -2.246 117.704 119.914 0.061 0.000 2.720 136 V HA -0.101 4.019 4.120 0.001 0.000 0.256 136 V C 2.509 178.609 176.094 0.009 0.000 1.082 136 V CA 1.358 63.691 62.300 0.054 0.000 1.101 136 V CB -1.266 30.626 31.823 0.115 0.000 0.693 136 V HN 0.331 nan 8.190 nan 0.000 0.479 137 A N 0.046 122.859 122.820 -0.011 0.000 2.015 137 A HA -0.131 4.189 4.320 0.001 0.000 0.219 137 A C 2.173 179.742 177.584 -0.025 0.000 1.163 137 A CA 1.517 53.532 52.037 -0.038 0.000 0.646 137 A CB -0.470 18.494 19.000 -0.061 0.000 0.806 137 A HN 0.677 nan 8.150 nan 0.000 0.448 138 Q N -1.095 118.698 119.800 -0.012 0.000 2.444 138 Q HA 0.006 4.346 4.340 0.001 0.000 0.206 138 Q C 0.291 176.282 176.000 -0.015 0.000 0.948 138 Q CA 0.157 55.953 55.803 -0.012 0.000 0.946 138 Q CB 0.137 28.873 28.738 -0.004 0.000 1.027 138 Q HN 0.584 nan 8.270 nan 0.000 0.513 139 Q N 1.812 121.604 119.800 -0.013 0.000 2.390 139 Q HA 0.240 4.581 4.340 0.001 0.000 0.249 139 Q C -2.553 173.430 176.000 -0.028 0.000 0.996 139 Q CA -2.453 53.339 55.803 -0.019 0.000 0.899 139 Q CB 1.084 29.819 28.738 -0.006 0.000 1.216 139 Q HN -0.126 nan 8.270 nan 0.000 0.465 140 P HA 0.160 nan 4.420 nan 0.000 0.266 140 P C 0.259 177.532 177.300 -0.045 0.000 1.195 140 P CA 1.087 64.156 63.100 -0.052 0.000 0.768 140 P CB 0.793 32.440 31.700 -0.088 0.000 0.838 141 G N 1.026 109.814 108.800 -0.021 0.000 2.176 141 G HA2 -0.173 3.787 3.960 0.001 0.000 0.232 141 G HA3 -0.173 3.787 3.960 0.001 0.000 0.232 141 G C -0.287 174.621 174.900 0.014 0.000 0.986 141 G CA -0.450 44.652 45.100 0.003 0.000 0.643 141 G HN 0.448 nan 8.290 nan 0.000 0.522 142 L N -0.196 121.029 121.223 0.004 0.000 2.370 142 L HA 0.672 5.013 4.340 0.001 0.000 0.266 142 L C -0.169 176.699 176.870 -0.004 0.000 1.002 142 L CA -1.026 53.818 54.840 0.006 0.000 0.818 142 L CB 2.219 44.282 42.059 0.006 0.000 1.325 142 L HN -0.017 nan 8.230 nan 0.000 0.418 143 K N 1.917 122.315 120.400 -0.003 0.000 2.323 143 K HA 0.568 4.889 4.320 0.001 0.000 0.259 143 K C -1.318 175.264 176.600 -0.030 0.000 0.947 143 K CA -0.637 55.642 56.287 -0.014 0.000 0.819 143 K CB 2.643 35.143 32.500 0.001 0.000 1.109 143 K HN 0.204 nan 8.250 nan 0.000 0.429 144 V N 3.870 123.745 119.914 -0.065 0.000 2.347 144 V HA 0.280 4.400 4.120 0.001 0.000 0.280 144 V C -0.274 175.736 176.094 -0.140 0.000 1.021 144 V CA -0.877 61.354 62.300 -0.114 0.000 0.847 144 V CB 1.359 33.094 31.823 -0.148 0.000 0.990 144 V HN 0.444 nan 8.190 nan 0.000 0.444 145 V N 6.660 126.487 119.914 -0.146 0.000 2.513 145 V HA 0.578 4.699 4.120 0.001 0.000 0.299 145 V C -0.250 175.639 176.094 -0.342 0.000 1.035 145 V CA -0.452 61.742 62.300 -0.176 0.000 0.889 145 V CB 1.898 33.698 31.823 -0.038 0.000 0.988 145 V HN 0.723 nan 8.190 nan 0.000 0.440 146 I N 6.665 127.079 120.570 -0.260 0.000 2.503 146 I HA 0.378 4.548 4.170 0.001 0.000 0.282 146 I C -2.635 173.418 176.117 -0.106 0.000 1.059 146 I CA -1.507 59.674 61.300 -0.198 0.000 1.081 146 I CB 2.643 40.638 38.000 -0.007 0.000 1.210 146 I HN 0.454 nan 8.210 nan 0.000 0.450 147 P HA 0.265 nan 4.420 nan 0.000 0.284 147 P C 0.099 177.412 177.300 0.022 0.000 1.258 147 P CA -0.438 62.630 63.100 -0.053 0.000 0.824 147 P CB 1.966 33.623 31.700 -0.071 0.000 1.038 148 S N -0.591 115.157 115.700 0.081 0.000 2.632 148 S HA 0.179 4.650 4.470 0.001 0.000 0.237 148 S C 0.575 175.305 174.600 0.217 0.000 1.037 148 S CA -0.001 58.261 58.200 0.103 0.000 1.009 148 S CB -0.501 62.751 63.200 0.086 0.000 0.974 148 S HN 0.664 nan 8.310 nan 0.000 0.544 149 T N -1.636 113.049 114.554 0.218 0.000 2.903 149 T HA 0.615 4.966 4.350 0.001 0.000 0.299 149 T C -2.815 171.976 174.700 0.152 0.000 1.093 149 T CA -1.757 60.516 62.100 0.289 0.000 1.002 149 T CB 1.742 70.800 68.868 0.315 0.000 1.127 149 T HN -0.285 nan 8.240 nan 0.000 0.488 150 P HA -0.085 nan 4.420 nan 0.000 0.215 150 P C 1.096 178.479 177.300 0.139 0.000 1.153 150 P CA 0.800 63.911 63.100 0.019 0.000 0.853 150 P CB -0.158 31.484 31.700 -0.096 0.000 0.788 151 Y N 0.927 121.286 120.300 0.098 0.000 2.165 151 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 151 Y C 1.789 177.830 175.900 0.235 0.000 1.155 151 Y CA 1.790 59.998 58.100 0.180 0.000 1.164 151 Y CB -0.801 37.733 38.460 0.123 0.000 0.978 151 Y HN -0.090 nan 8.280 nan 0.000 0.513 152 D N -0.000 120.506 120.400 0.177 0.000 2.123 152 D HA -0.112 4.528 4.640 0.001 0.000 0.200 152 D C 2.320 178.667 176.300 0.079 0.000 0.976 152 D CA 1.313 55.371 54.000 0.096 0.000 0.831 152 D CB -0.578 40.322 40.800 0.167 0.000 0.974 152 D HN 0.473 nan 8.370 nan 0.000 0.469 153 A N 1.194 124.089 122.820 0.124 0.000 1.940 153 A HA -0.250 4.071 4.320 0.001 0.000 0.219 153 A C 2.078 179.752 177.584 0.150 0.000 1.176 153 A CA 1.898 54.077 52.037 0.237 0.000 0.631 153 A CB -0.422 18.698 19.000 0.200 0.000 0.814 153 A HN 0.193 nan 8.150 nan 0.000 0.446 154 K N -0.964 119.417 120.400 -0.030 0.000 1.975 154 K HA -0.017 4.304 4.320 0.001 0.000 0.210 154 K C 2.127 178.487 176.600 -0.400 0.000 1.041 154 K CA 1.280 57.437 56.287 -0.217 0.000 0.942 154 K CB -0.700 31.653 32.500 -0.246 0.000 0.729 154 K HN 0.288 nan 8.250 nan 0.000 0.439 155 G N 1.264 109.717 108.800 -0.578 0.000 2.450 155 G HA2 -0.228 3.733 3.960 0.001 0.000 0.220 155 G HA3 -0.228 3.733 3.960 0.001 0.000 0.220 155 G C 1.486 176.260 174.900 -0.209 0.000 1.130 155 G CA 0.949 45.722 45.100 -0.545 0.000 0.760 155 G HN 0.246 nan 8.290 nan 0.000 0.557 156 L N -0.670 120.515 121.223 -0.062 0.000 2.131 156 L HA 0.109 4.449 4.340 0.001 0.000 0.206 156 L C 2.578 179.471 176.870 0.038 0.000 1.087 156 L CA 0.225 55.117 54.840 0.086 0.000 0.767 156 L CB -0.256 41.950 42.059 0.245 0.000 0.917 156 L HN 0.216 nan 8.230 nan 0.000 0.441 157 L N -0.337 120.788 121.223 -0.163 0.000 2.156 157 L HA -0.142 4.198 4.340 0.001 0.000 0.208 157 L C 2.286 178.905 176.870 -0.418 0.000 1.095 157 L CA 1.625 56.032 54.840 -0.720 0.000 0.770 157 L CB -0.360 41.134 42.059 -0.942 0.000 0.914 157 L HN 0.075 nan 8.230 nan 0.000 0.439 158 I N -1.006 119.382 120.570 -0.304 0.000 2.252 158 I HA -0.200 3.970 4.170 0.001 0.000 0.245 158 I C 2.431 178.446 176.117 -0.171 0.000 1.102 158 I CA 1.179 62.333 61.300 -0.244 0.000 1.385 158 I CB -1.364 36.474 38.000 -0.270 0.000 1.064 158 I HN 0.227 nan 8.210 nan 0.000 0.414 159 S N 1.014 116.633 115.700 -0.136 0.000 2.383 159 S HA -0.088 4.382 4.470 0.001 0.000 0.227 159 S C 2.243 176.807 174.600 -0.061 0.000 1.026 159 S CA 1.209 59.366 58.200 -0.072 0.000 0.981 159 S CB -0.236 62.944 63.200 -0.032 0.000 0.818 159 S HN 0.529 nan 8.310 nan 0.000 0.472 160 A N 1.998 124.769 122.820 -0.082 0.000 1.851 160 A HA -0.085 4.235 4.320 0.001 0.000 0.216 160 A C 2.024 179.554 177.584 -0.091 0.000 1.195 160 A CA 1.458 53.454 52.037 -0.068 0.000 0.622 160 A CB -0.891 18.046 19.000 -0.104 0.000 0.831 160 A HN 0.491 nan 8.150 nan 0.000 0.444 161 I N -0.938 119.541 120.570 -0.151 0.000 2.423 161 I HA -0.259 3.912 4.170 0.001 0.000 0.254 161 I C 2.575 178.652 176.117 -0.066 0.000 1.151 161 I CA 1.292 62.520 61.300 -0.121 0.000 1.421 161 I CB -0.378 37.526 38.000 -0.160 0.000 1.079 161 I HN 0.312 nan 8.210 nan 0.000 0.431 162 R N 0.134 120.598 120.500 -0.059 0.000 2.210 162 R HA 0.005 4.345 4.340 0.001 0.000 0.203 162 R C 0.791 177.090 176.300 -0.001 0.000 1.010 162 R CA 0.048 56.131 56.100 -0.028 0.000 1.008 162 R CB -0.184 30.095 30.300 -0.034 0.000 0.923 162 R HN 0.269 nan 8.270 nan 0.000 0.469 163 D N 1.075 121.474 120.400 -0.002 0.000 2.472 163 D HA -0.066 4.575 4.640 0.001 0.000 0.237 163 D C 0.187 176.517 176.300 0.049 0.000 1.141 163 D CA 0.406 54.418 54.000 0.020 0.000 0.875 163 D CB 0.650 41.460 40.800 0.016 0.000 1.192 163 D HN -0.031 nan 8.370 nan 0.000 0.450 164 N N 2.514 121.260 118.700 0.076 0.000 2.322 164 N HA 0.034 4.774 4.740 0.001 0.000 0.194 164 N C -0.687 174.942 175.510 0.198 0.000 1.126 164 N CA 0.137 53.285 53.050 0.163 0.000 0.845 164 N CB 0.438 39.015 38.487 0.151 0.000 0.976 164 N HN 0.442 nan 8.380 nan 0.000 0.475 165 D N 0.133 120.600 120.400 0.111 0.000 2.419 165 D HA 0.296 4.937 4.640 0.001 0.000 0.234 165 D C -2.519 173.817 176.300 0.061 0.000 1.014 165 D CA -1.431 52.627 54.000 0.097 0.000 0.919 165 D CB 2.459 43.307 40.800 0.080 0.000 1.366 165 D HN -0.085 nan 8.370 nan 0.000 0.490 166 P HA 0.015 nan 4.420 nan 0.000 0.265 166 P C -0.559 176.758 177.300 0.027 0.000 1.193 166 P CA -0.020 63.101 63.100 0.035 0.000 0.765 166 P CB 0.711 32.433 31.700 0.036 0.000 0.823 167 V N 5.165 125.092 119.914 0.021 0.000 2.577 167 V HA 0.264 4.384 4.120 0.001 0.000 0.303 167 V C 0.212 176.323 176.094 0.028 0.000 1.042 167 V CA -0.622 61.694 62.300 0.026 0.000 0.872 167 V CB 1.870 33.715 31.823 0.038 0.000 0.998 167 V HN 0.312 nan 8.190 nan 0.000 0.423 168 I N 5.075 125.648 120.570 0.006 0.000 2.304 168 I HA 0.348 4.518 4.170 0.001 0.000 0.291 168 I C -0.509 175.585 176.117 -0.038 0.000 1.018 168 I CA 0.062 61.341 61.300 -0.036 0.000 1.260 168 I CB 0.831 38.777 38.000 -0.091 0.000 1.390 168 I HN 0.499 nan 8.210 nan 0.000 0.475 169 F N 7.721 127.565 119.950 -0.177 0.000 2.293 169 F HA 0.503 5.031 4.527 0.001 0.000 0.370 169 F C -0.508 175.176 175.800 -0.194 0.000 1.090 169 F CA -0.584 57.323 58.000 -0.154 0.000 1.133 169 F CB 0.405 39.340 39.000 -0.108 0.000 1.360 169 F HN 0.193 nan 8.300 nan 0.000 0.489 170 L N 6.080 127.039 121.223 -0.439 0.000 2.265 170 L HA 0.372 4.712 4.340 0.001 0.000 0.288 170 L C -0.377 176.451 176.870 -0.069 0.000 1.058 170 L CA -0.460 54.169 54.840 -0.351 0.000 0.809 170 L CB 0.919 42.537 42.059 -0.735 0.000 1.179 170 L HN 0.491 nan 8.230 nan 0.000 0.429 171 E N 2.836 123.047 120.200 0.017 0.000 2.133 171 E HA 0.246 4.597 4.350 0.001 0.000 0.274 171 E C -0.704 175.590 176.600 -0.509 0.000 0.930 171 E CA -0.817 55.478 56.400 -0.175 0.000 0.770 171 E CB 1.684 31.299 29.700 -0.141 0.000 1.104 171 E HN 0.412 nan 8.360 nan 0.000 0.403 172 H N 4.440 123.052 119.070 -0.764 0.000 2.819 172 H HA 0.063 4.620 4.556 0.001 0.000 0.303 172 H C 1.040 175.802 175.328 -0.943 0.000 1.058 172 H CA 0.085 55.494 56.048 -1.065 0.000 1.471 172 H CB 0.722 30.020 29.762 -0.773 0.000 1.480 172 H HN 0.682 nan 8.280 nan 0.000 0.517 173 L N 3.927 124.683 121.223 -0.780 0.000 2.043 173 L HA -0.224 4.116 4.340 0.001 0.000 0.212 173 L C 2.544 179.326 176.870 -0.148 0.000 1.075 173 L CA 1.498 56.013 54.840 -0.542 0.000 0.752 173 L CB -0.261 41.613 42.059 -0.309 0.000 0.891 173 L HN 0.509 nan 8.230 nan 0.000 0.432 174 K N 0.487 120.964 120.400 0.128 0.000 2.439 174 K HA -0.063 4.258 4.320 0.001 0.000 0.197 174 K C 1.407 178.008 176.600 0.002 0.000 1.041 174 K CA 0.641 56.988 56.287 0.099 0.000 0.970 174 K CB 0.177 32.750 32.500 0.122 0.000 0.773 174 K HN 0.356 nan 8.250 nan 0.000 0.479 175 L N 0.229 121.421 121.223 -0.052 0.000 2.857 175 L HA 0.103 4.444 4.340 0.001 0.000 0.249 175 L C 0.874 177.777 176.870 0.054 0.000 1.172 175 L CA -0.386 54.462 54.840 0.012 0.000 0.980 175 L CB 0.010 42.047 42.059 -0.037 0.000 1.299 175 L HN 0.045 nan 8.230 nan 0.000 0.535 176 Y N 1.296 121.577 120.300 -0.032 0.000 2.133 176 Y HA -0.087 4.464 4.550 0.001 0.000 0.287 176 Y C 1.969 177.835 175.900 -0.056 0.000 1.134 176 Y CA 1.305 59.366 58.100 -0.066 0.000 1.133 176 Y CB 0.099 38.496 38.460 -0.105 0.000 0.987 176 Y HN 0.076 nan 8.280 nan 0.000 0.502 177 R N -1.593 119.003 120.500 0.160 0.000 2.629 177 R HA 0.214 4.554 4.340 0.001 0.000 0.408 177 R C 1.637 177.989 176.300 0.087 0.000 1.057 177 R CA 0.182 56.325 56.100 0.071 0.000 1.119 177 R CB 0.377 30.718 30.300 0.069 0.000 1.403 177 R HN -0.030 nan 8.270 nan 0.000 0.576 178 S N 1.022 116.815 115.700 0.154 0.000 2.399 178 S HA -0.050 4.421 4.470 0.001 0.000 0.231 178 S C 0.184 174.989 174.600 0.343 0.000 1.022 178 S CA 1.248 59.584 58.200 0.226 0.000 0.983 178 S CB -0.067 63.283 63.200 0.250 0.000 0.803 178 S HN 0.405 nan 8.310 nan 0.000 0.480 179 F N -1.299 118.631 119.950 -0.034 0.000 2.770 179 F HA 0.635 5.163 4.527 0.001 0.000 0.313 179 F C -0.937 174.863 175.800 0.001 0.000 1.154 179 F CA -1.755 56.229 58.000 -0.028 0.000 0.923 179 F CB 0.767 39.732 39.000 -0.059 0.000 1.301 179 F HN -0.391 nan 8.300 nan 0.000 0.449 180 R N 1.100 121.564 120.500 -0.060 0.000 2.758 180 R HA 0.723 5.064 4.340 0.001 0.000 0.265 180 R C -1.284 174.983 176.300 -0.056 0.000 1.016 180 R CA -1.039 54.982 56.100 -0.131 0.000 1.040 180 R CB 2.037 32.318 30.300 -0.032 0.000 1.152 180 R HN 0.885 nan 8.270 nan 0.000 0.503 181 Q N 1.041 120.807 119.800 -0.055 0.000 2.479 181 Q HA 0.105 4.445 4.340 0.001 0.000 0.276 181 Q C -1.680 174.340 176.000 0.032 0.000 0.989 181 Q CA -0.690 55.128 55.803 0.025 0.000 0.864 181 Q CB 2.128 30.901 28.738 0.059 0.000 1.444 181 Q HN 0.456 nan 8.270 nan 0.000 0.388 182 E N 1.664 121.887 120.200 0.038 0.000 2.328 182 E HA 0.295 4.645 4.350 0.001 0.000 0.265 182 E C -1.589 175.061 176.600 0.083 0.000 1.057 182 E CA 0.188 56.611 56.400 0.039 0.000 0.916 182 E CB 0.829 30.536 29.700 0.011 0.000 0.993 182 E HN 0.353 nan 8.360 nan 0.000 0.446 183 V N 8.577 128.560 119.914 0.114 0.000 2.487 183 V HA 0.408 4.528 4.120 0.001 0.000 0.298 183 V C -2.045 174.144 176.094 0.158 0.000 1.028 183 V CA -1.923 60.502 62.300 0.208 0.000 0.860 183 V CB 1.718 33.668 31.823 0.211 0.000 0.991 183 V HN 0.782 nan 8.190 nan 0.000 0.427 184 P HA 0.127 nan 4.420 nan 0.000 0.267 184 P C -0.463 176.930 177.300 0.155 0.000 1.200 184 P CA -0.138 63.017 63.100 0.091 0.000 0.772 184 P CB 1.037 32.728 31.700 -0.015 0.000 0.855 185 E N 0.588 120.851 120.200 0.105 0.000 2.374 185 E HA 0.497 4.847 4.350 0.001 0.000 0.260 185 E C 0.935 177.604 176.600 0.114 0.000 1.101 185 E CA 0.691 57.150 56.400 0.098 0.000 0.907 185 E CB 0.009 29.746 29.700 0.062 0.000 1.014 185 E HN 0.805 nan 8.360 nan 0.000 0.427 186 G N 1.271 110.128 108.800 0.095 0.000 2.681 186 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 186 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 186 G C -0.703 174.261 174.900 0.106 0.000 1.353 186 G CA -0.136 45.017 45.100 0.087 0.000 0.872 186 G HN 0.692 nan 8.290 nan 0.000 0.557 187 E N -0.814 119.438 120.200 0.087 0.000 2.250 187 E HA 0.812 5.162 4.350 0.001 0.000 0.269 187 E C -0.302 176.397 176.600 0.166 0.000 1.018 187 E CA -0.670 55.757 56.400 0.045 0.000 0.873 187 E CB 1.664 31.360 29.700 -0.007 0.000 1.134 187 E HN 1.941 nan 8.360 nan 0.000 0.403 188 Y N -1.835 118.450 120.300 -0.026 0.000 2.638 188 Y HA 0.470 5.020 4.550 0.001 0.000 0.334 188 Y C -1.552 174.317 175.900 -0.052 0.000 1.182 188 Y CA -0.760 57.325 58.100 -0.025 0.000 1.102 188 Y CB 0.841 39.295 38.460 -0.009 0.000 1.343 188 Y HN 0.754 nan 8.280 nan 0.000 0.463 189 T N 0.802 115.407 114.554 0.084 0.000 2.907 189 T HA 0.840 5.190 4.350 0.001 0.000 0.292 189 T C -1.069 173.683 174.700 0.087 0.000 1.043 189 T CA -0.739 61.350 62.100 -0.019 0.000 1.003 189 T CB 2.002 70.859 68.868 -0.018 0.000 1.084 189 T HN 0.775 nan 8.240 nan 0.000 0.483 190 I N 2.392 122.981 120.570 0.033 0.000 2.436 190 I HA 0.384 4.554 4.170 0.001 0.000 0.289 190 I C -2.506 173.640 176.117 0.049 0.000 1.010 190 I CA -2.856 58.488 61.300 0.074 0.000 1.098 190 I CB 2.442 40.486 38.000 0.073 0.000 1.266 190 I HN 0.425 nan 8.210 nan 0.000 0.434 191 P HA 0.136 nan 4.420 nan 0.000 0.266 191 P C -0.510 176.813 177.300 0.038 0.000 1.195 191 P CA 0.143 63.267 63.100 0.040 0.000 0.768 191 P CB 0.507 32.232 31.700 0.041 0.000 0.838 192 I N 1.556 122.144 120.570 0.030 0.000 2.532 192 I HA 0.319 4.489 4.170 0.001 0.000 0.292 192 I C 1.468 177.596 176.117 0.019 0.000 1.014 192 I CA 0.364 61.681 61.300 0.028 0.000 1.340 192 I CB 0.403 38.418 38.000 0.026 0.000 1.422 192 I HN 0.682 nan 8.210 nan 0.000 0.528 193 G N 3.782 112.589 108.800 0.011 0.000 2.141 193 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 193 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 193 G C -0.109 174.798 174.900 0.010 0.000 0.982 193 G CA -0.090 45.012 45.100 0.003 0.000 0.662 193 G HN 0.587 nan 8.290 nan 0.000 0.527 194 K N 0.540 120.953 120.400 0.021 0.000 2.292 194 K HA 0.836 5.156 4.320 0.001 0.000 0.257 194 K C 0.335 176.957 176.600 0.037 0.000 0.940 194 K CA 0.216 56.521 56.287 0.030 0.000 0.811 194 K CB 1.388 33.913 32.500 0.041 0.000 1.120 194 K HN 0.754 nan 8.250 nan 0.000 0.428 195 A N 2.863 125.704 122.820 0.035 0.000 2.261 195 A HA 0.689 5.010 4.320 0.001 0.000 0.323 195 A C -1.041 176.574 177.584 0.052 0.000 1.107 195 A CA -0.348 51.715 52.037 0.043 0.000 0.883 195 A CB 0.457 19.478 19.000 0.034 0.000 1.251 195 A HN 0.902 nan 8.150 nan 0.000 0.502 196 D N -0.863 119.572 120.400 0.058 0.000 2.661 196 D HA 0.320 4.960 4.640 0.001 0.000 0.228 196 D C -1.206 175.122 176.300 0.046 0.000 1.183 196 D CA -0.465 53.569 54.000 0.057 0.000 0.844 196 D CB 0.736 41.584 40.800 0.080 0.000 1.555 196 D HN 0.175 nan 8.370 nan 0.000 0.453 197 I N 1.878 122.468 120.570 0.034 0.000 2.308 197 I HA 0.122 4.293 4.170 0.001 0.000 0.293 197 I C 1.240 177.370 176.117 0.021 0.000 1.078 197 I CA -0.415 60.899 61.300 0.024 0.000 1.292 197 I CB 0.672 38.681 38.000 0.015 0.000 1.423 197 I HN 0.368 nan 8.210 nan 0.000 0.493 198 K N 4.530 124.944 120.400 0.023 0.000 2.366 198 K HA 0.040 4.360 4.320 0.001 0.000 0.198 198 K C 0.579 177.180 176.600 0.002 0.000 1.044 198 K CA 0.586 56.884 56.287 0.018 0.000 0.973 198 K CB 0.105 32.618 32.500 0.023 0.000 0.767 198 K HN 0.549 nan 8.250 nan 0.000 0.475 199 R N 0.097 120.596 120.500 -0.001 0.000 2.572 199 R HA 0.139 4.479 4.340 0.001 0.000 0.273 199 R C -1.711 174.585 176.300 -0.006 0.000 1.168 199 R CA -0.446 55.649 56.100 -0.009 0.000 1.021 199 R CB 0.860 31.150 30.300 -0.018 0.000 1.249 199 R HN -0.125 nan 8.270 nan 0.000 0.423 200 E N 2.041 122.237 120.200 -0.007 0.000 2.324 200 E HA 0.458 4.808 4.350 0.001 0.000 0.271 200 E C -0.560 176.036 176.600 -0.006 0.000 1.028 200 E CA 0.580 56.977 56.400 -0.005 0.000 0.890 200 E CB 1.269 30.966 29.700 -0.005 0.000 1.004 200 E HN 0.708 nan 8.360 nan 0.000 0.431 201 G N 2.760 111.557 108.800 -0.005 0.000 2.694 201 G HA2 0.379 4.340 3.960 0.001 0.000 0.290 201 G HA3 0.379 4.340 3.960 0.001 0.000 0.290 201 G C -0.513 174.385 174.900 -0.003 0.000 1.386 201 G CA -0.581 44.516 45.100 -0.005 0.000 0.872 201 G HN 0.540 nan 8.290 nan 0.000 0.475 202 K N -1.558 118.840 120.400 -0.003 0.000 2.491 202 K HA 0.273 4.594 4.320 0.001 0.000 0.211 202 K C -0.075 176.525 176.600 -0.000 0.000 1.210 202 K CA -0.070 56.217 56.287 -0.001 0.000 1.003 202 K CB 0.899 33.399 32.500 -0.001 0.000 1.009 202 K HN 0.244 nan 8.250 nan 0.000 0.577 203 D N 1.233 121.633 120.400 -0.000 0.000 2.290 203 D HA 0.163 4.803 4.640 0.001 0.000 0.224 203 D C 0.549 176.850 176.300 0.000 0.000 0.967 203 D CA 0.547 54.547 54.000 0.001 0.000 0.893 203 D CB 0.880 41.681 40.800 0.002 0.000 1.037 203 D HN 0.201 nan 8.370 nan 0.000 0.477 204 I N 0.259 120.828 120.570 -0.002 0.000 2.828 204 I HA 0.221 4.392 4.170 0.001 0.000 0.302 204 I C -1.206 174.908 176.117 -0.007 0.000 1.101 204 I CA -0.372 60.924 61.300 -0.006 0.000 1.031 204 I CB 2.471 40.468 38.000 -0.006 0.000 1.231 204 I HN -0.253 nan 8.210 nan 0.000 0.427 205 T N 7.378 121.927 114.554 -0.009 0.000 2.771 205 T HA 0.538 4.888 4.350 0.001 0.000 0.281 205 T C -0.239 174.457 174.700 -0.006 0.000 0.982 205 T CA -0.219 61.878 62.100 -0.006 0.000 0.978 205 T CB 0.695 69.561 68.868 -0.004 0.000 0.930 205 T HN 0.274 nan 8.240 nan 0.000 0.447 206 I N 4.703 125.271 120.570 -0.004 0.000 2.359 206 I HA 0.396 4.567 4.170 0.001 0.000 0.284 206 I C -0.207 175.914 176.117 0.007 0.000 1.018 206 I CA -0.628 60.669 61.300 -0.004 0.000 1.173 206 I CB 0.897 38.890 38.000 -0.011 0.000 1.326 206 I HN 0.453 nan 8.210 nan 0.000 0.462 207 I N 5.977 126.557 120.570 0.016 0.000 2.353 207 I HA 0.710 4.881 4.170 0.001 0.000 0.293 207 I C 0.373 176.525 176.117 0.059 0.000 0.992 207 I CA -0.054 61.270 61.300 0.041 0.000 1.268 207 I CB 1.496 39.523 38.000 0.046 0.000 1.387 207 I HN 0.668 nan 8.210 nan 0.000 0.478 208 A N 5.851 128.724 122.820 0.088 0.000 2.515 208 A HA 0.920 5.241 4.320 0.001 0.000 0.299 208 A C -1.826 175.885 177.584 0.211 0.000 1.179 208 A CA -0.500 51.585 52.037 0.080 0.000 0.656 208 A CB 1.828 20.812 19.000 -0.027 0.000 1.306 208 A HN 0.732 nan 8.150 nan 0.000 0.459 209 Y N -3.190 117.127 120.300 0.028 0.000 2.604 209 Y HA 0.653 5.203 4.550 0.001 0.000 0.331 209 Y C 0.409 176.350 175.900 0.068 0.000 1.158 209 Y CA -0.480 57.643 58.100 0.038 0.000 1.056 209 Y CB 0.298 38.776 38.460 0.029 0.000 1.330 209 Y HN 2.561 nan 8.280 nan 0.000 0.457 210 G N 1.095 110.009 108.800 0.191 0.000 2.512 210 G HA2 0.010 3.970 3.960 0.001 0.000 0.254 210 G HA3 0.010 3.970 3.960 0.001 0.000 0.254 210 G C 0.895 175.747 174.900 -0.080 0.000 1.199 210 G CA 0.691 45.867 45.100 0.127 0.000 0.941 210 G HN 1.907 nan 8.290 nan 0.000 0.569 211 A N -1.163 121.493 122.820 -0.273 0.000 2.172 211 A HA 0.237 4.558 4.320 0.001 0.000 0.216 211 A C 2.375 179.866 177.584 -0.156 0.000 1.154 211 A CA 2.440 54.241 52.037 -0.394 0.000 0.701 211 A CB -0.344 18.187 19.000 -0.781 0.000 0.789 211 A HN 0.632 nan 8.150 nan 0.000 0.465 212 M N -0.609 118.911 119.600 -0.133 0.000 2.476 212 M HA -0.016 4.465 4.480 0.001 0.000 0.262 212 M C 1.916 178.171 176.300 -0.075 0.000 1.079 212 M CA 0.751 55.984 55.300 -0.111 0.000 1.104 212 M CB -0.947 31.539 32.600 -0.191 0.000 1.409 212 M HN 0.251 nan 8.290 nan 0.000 0.467 213 V N -0.577 119.307 119.914 -0.050 0.000 2.307 213 V HA -0.273 3.847 4.120 0.001 0.000 0.245 213 V C 2.395 178.473 176.094 -0.027 0.000 1.045 213 V CA 2.096 64.385 62.300 -0.019 0.000 1.024 213 V CB -0.956 30.877 31.823 0.017 0.000 0.651 213 V HN 0.444 nan 8.190 nan 0.000 0.449 214 H N 0.609 119.604 119.070 -0.125 0.000 2.353 214 H HA -0.135 4.421 4.556 0.001 0.000 0.300 214 H C 2.218 177.477 175.328 -0.116 0.000 1.090 214 H CA 1.900 57.850 56.048 -0.162 0.000 1.327 214 H CB 0.060 29.680 29.762 -0.236 0.000 1.383 214 H HN 0.343 nan 8.280 nan 0.000 0.508 215 E N -0.147 119.970 120.200 -0.140 0.000 2.204 215 E HA -0.087 4.263 4.350 0.001 0.000 0.194 215 E C 2.354 178.907 176.600 -0.078 0.000 0.989 215 E CA 0.946 57.284 56.400 -0.102 0.000 0.824 215 E CB -0.090 29.621 29.700 0.019 0.000 0.756 215 E HN 0.448 nan 8.360 nan 0.000 0.477 216 S N 0.742 116.392 115.700 -0.084 0.000 2.395 216 S HA 0.027 4.498 4.470 0.001 0.000 0.225 216 S C 2.105 176.654 174.600 -0.084 0.000 1.027 216 S CA 0.355 58.520 58.200 -0.058 0.000 0.965 216 S CB -0.027 63.147 63.200 -0.043 0.000 0.812 216 S HN 0.155 nan 8.310 nan 0.000 0.482 217 L N 1.310 122.453 121.223 -0.134 0.000 2.093 217 L HA -0.058 4.282 4.340 0.001 0.000 0.208 217 L C 2.479 179.230 176.870 -0.198 0.000 1.085 217 L CA 1.131 55.885 54.840 -0.144 0.000 0.755 217 L CB -0.326 41.648 42.059 -0.141 0.000 0.904 217 L HN 0.239 nan 8.230 nan 0.000 0.435 218 K N 0.293 120.501 120.400 -0.320 0.000 2.026 218 K HA -0.175 4.146 4.320 0.001 0.000 0.208 218 K C 2.156 178.635 176.600 -0.201 0.000 1.048 218 K CA 1.334 57.395 56.287 -0.377 0.000 0.929 218 K CB -0.089 32.044 32.500 -0.612 0.000 0.713 218 K HN 0.257 nan 8.250 nan 0.000 0.439 219 A N 0.974 123.764 122.820 -0.049 0.000 1.902 219 A HA -0.080 4.241 4.320 0.001 0.000 0.217 219 A C 2.311 179.896 177.584 0.003 0.000 1.181 219 A CA 1.774 53.852 52.037 0.068 0.000 0.623 219 A CB -0.812 18.243 19.000 0.092 0.000 0.818 219 A HN 0.470 nan 8.150 nan 0.000 0.443 220 A N -0.180 122.621 122.820 -0.033 0.000 1.978 220 A HA 0.137 4.457 4.320 0.001 0.000 0.220 220 A C 2.425 179.986 177.584 -0.038 0.000 1.170 220 A CA 2.038 54.055 52.037 -0.032 0.000 0.636 220 A CB -0.834 18.142 19.000 -0.040 0.000 0.810 220 A HN 1.033 nan 8.150 nan 0.000 0.448 221 A N -0.741 122.042 122.820 -0.062 0.000 1.929 221 A HA -0.069 4.251 4.320 0.001 0.000 0.216 221 A C 1.979 179.536 177.584 -0.044 0.000 1.176 221 A CA 1.503 53.503 52.037 -0.063 0.000 0.628 221 A CB -0.286 18.656 19.000 -0.096 0.000 0.816 221 A HN 0.428 nan 8.150 nan 0.000 0.444 222 E N 0.205 120.385 120.200 -0.033 0.000 2.046 222 E HA -0.080 4.271 4.350 0.001 0.000 0.190 222 E C 2.049 178.653 176.600 0.006 0.000 0.982 222 E CA 0.804 57.203 56.400 -0.002 0.000 0.800 222 E CB -0.477 29.252 29.700 0.048 0.000 0.756 222 E HN 0.650 nan 8.360 nan 0.000 0.449 223 L N 0.960 122.186 121.223 0.006 0.000 2.127 223 L HA -0.209 4.131 4.340 0.001 0.000 0.211 223 L C 2.463 179.332 176.870 -0.002 0.000 1.089 223 L CA 1.190 56.033 54.840 0.004 0.000 0.757 223 L CB -0.295 41.765 42.059 0.002 0.000 0.899 223 L HN 0.080 nan 8.230 nan 0.000 0.434 224 E N 0.696 120.890 120.200 -0.009 0.000 2.208 224 E HA -0.174 4.177 4.350 0.001 0.000 0.193 224 E C 1.905 178.500 176.600 -0.009 0.000 0.988 224 E CA 1.121 57.514 56.400 -0.011 0.000 0.828 224 E CB 0.026 29.716 29.700 -0.017 0.000 0.763 224 E HN 0.288 nan 8.360 nan 0.000 0.478 225 K N 0.064 120.459 120.400 -0.008 0.000 2.442 225 K HA -0.069 4.251 4.320 0.001 0.000 0.198 225 K C 0.790 177.389 176.600 -0.003 0.000 1.042 225 K CA 1.106 57.389 56.287 -0.006 0.000 0.958 225 K CB 0.095 32.592 32.500 -0.006 0.000 0.766 225 K HN 0.239 nan 8.250 nan 0.000 0.474 226 E N -0.647 119.553 120.200 -0.001 0.000 2.548 226 E HA 0.111 4.462 4.350 0.001 0.000 0.206 226 E C 0.488 177.088 176.600 -0.000 0.000 1.005 226 E CA 0.055 56.455 56.400 0.001 0.000 0.951 226 E CB 1.111 30.813 29.700 0.003 0.000 1.035 226 E HN 0.355 nan 8.360 nan 0.000 0.470 227 G N 1.788 110.587 108.800 -0.002 0.000 2.179 227 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 227 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 227 G C 0.237 175.137 174.900 -0.001 0.000 0.977 227 G CA -0.090 45.009 45.100 -0.002 0.000 0.641 227 G HN 0.286 nan 8.290 nan 0.000 0.533 228 I N 1.983 122.553 120.570 -0.001 0.000 2.301 228 I HA 0.370 4.540 4.170 0.001 0.000 0.292 228 I C 0.723 176.838 176.117 -0.003 0.000 1.046 228 I CA -0.198 61.102 61.300 0.000 0.000 1.282 228 I CB 1.645 39.647 38.000 0.002 0.000 1.409 228 I HN 0.119 nan 8.210 nan 0.000 0.484 229 S N 6.163 121.861 115.700 -0.003 0.000 2.409 229 S HA 0.569 5.040 4.470 0.001 0.000 0.308 229 S C 0.058 174.655 174.600 -0.006 0.000 1.080 229 S CA -0.640 57.557 58.200 -0.005 0.000 1.081 229 S CB 0.101 63.298 63.200 -0.005 0.000 1.009 229 S HN 0.659 nan 8.310 nan 0.000 0.502 230 A N 4.243 127.058 122.820 -0.008 0.000 2.301 230 A HA 0.532 4.853 4.320 0.001 0.000 0.312 230 A C -0.051 177.528 177.584 -0.009 0.000 1.182 230 A CA -0.703 51.329 52.037 -0.009 0.000 0.826 230 A CB 0.507 19.500 19.000 -0.011 0.000 1.134 230 A HN 0.848 nan 8.150 nan 0.000 0.501 231 E N 2.434 122.630 120.200 -0.006 0.000 2.081 231 E HA 0.447 4.798 4.350 0.001 0.000 0.281 231 E C -1.287 175.311 176.600 -0.003 0.000 0.986 231 E CA -0.413 55.985 56.400 -0.004 0.000 0.796 231 E CB 0.911 30.610 29.700 -0.001 0.000 1.085 231 E HN 0.361 nan 8.360 nan 0.000 0.398 232 V N 6.128 126.039 119.914 -0.004 0.000 2.353 232 V HA 0.132 4.253 4.120 0.001 0.000 0.264 232 V C -0.139 175.962 176.094 0.011 0.000 1.049 232 V CA -0.536 61.763 62.300 -0.001 0.000 0.896 232 V CB 1.042 32.859 31.823 -0.011 0.000 1.025 232 V HN 0.537 nan 8.190 nan 0.000 0.475 233 V N 5.057 124.982 119.914 0.018 0.000 2.370 233 V HA 0.498 4.619 4.120 0.001 0.000 0.279 233 V C -0.422 175.700 176.094 0.046 0.000 1.029 233 V CA -0.363 61.955 62.300 0.030 0.000 0.870 233 V CB 1.831 33.670 31.823 0.027 0.000 0.984 233 V HN 0.944 nan 8.190 nan 0.000 0.451 234 D N 6.001 126.434 120.400 0.055 0.000 2.373 234 D HA 0.360 5.000 4.640 0.001 0.000 0.227 234 D C -0.213 176.134 176.300 0.078 0.000 1.091 234 D CA -0.217 53.829 54.000 0.077 0.000 0.840 234 D CB 0.836 41.684 40.800 0.079 0.000 1.060 234 D HN 0.576 nan 8.370 nan 0.000 0.502 235 L N 4.188 125.465 121.223 0.090 0.000 2.410 235 L HA 0.353 4.694 4.340 0.001 0.000 0.273 235 L C 1.749 178.651 176.870 0.053 0.000 1.152 235 L CA -0.227 54.644 54.840 0.050 0.000 0.855 235 L CB 0.825 42.896 42.059 0.019 0.000 1.129 235 L HN 0.356 nan 8.230 nan 0.000 0.463 236 R N 0.550 121.070 120.500 0.032 0.000 2.237 236 R HA 0.140 4.480 4.340 0.001 0.000 0.195 236 R C -0.075 176.210 176.300 -0.024 0.000 0.956 236 R CA 0.295 56.412 56.100 0.029 0.000 1.029 236 R CB 0.319 30.651 30.300 0.052 0.000 0.972 236 R HN 0.583 nan 8.270 nan 0.000 0.493 237 T N 0.935 115.466 114.554 -0.038 0.000 2.792 237 T HA 0.158 4.508 4.350 0.001 0.000 0.280 237 T C 0.874 175.500 174.700 -0.124 0.000 0.990 237 T CA -0.505 61.552 62.100 -0.073 0.000 0.960 237 T CB 2.302 71.149 68.868 -0.035 0.000 0.939 237 T HN -0.001 nan 8.240 nan 0.000 0.439 238 V N 0.595 120.388 119.914 -0.202 0.000 3.649 238 V HA 0.398 4.519 4.120 0.001 0.000 0.275 238 V C 0.219 176.203 176.094 -0.183 0.000 1.281 238 V CA 0.268 62.401 62.300 -0.278 0.000 1.143 238 V CB -0.369 31.152 31.823 -0.503 0.000 0.892 238 V HN 0.700 nan 8.190 nan 0.000 0.441 239 Q N 1.483 121.207 119.800 -0.126 0.000 2.476 239 Q HA 0.430 4.770 4.340 0.001 0.000 0.236 239 Q C -3.203 172.763 176.000 -0.056 0.000 0.844 239 Q CA -1.085 54.668 55.803 -0.084 0.000 0.972 239 Q CB 2.594 31.282 28.738 -0.084 0.000 1.498 239 Q HN 0.294 nan 8.270 nan 0.000 0.454 240 P HA 0.195 nan 4.420 nan 0.000 0.274 240 P C -0.529 176.747 177.300 -0.041 0.000 1.246 240 P CA -0.344 62.735 63.100 -0.035 0.000 0.795 240 P CB 1.103 32.792 31.700 -0.019 0.000 1.006 241 L N 1.049 122.249 121.223 -0.038 0.000 2.375 241 L HA 0.218 4.559 4.340 0.001 0.000 0.271 241 L C 1.048 177.908 176.870 -0.017 0.000 1.107 241 L CA -0.305 54.514 54.840 -0.035 0.000 0.806 241 L CB 0.307 42.346 42.059 -0.033 0.000 1.146 241 L HN 0.345 nan 8.230 nan 0.000 0.447 242 D N 2.677 123.070 120.400 -0.010 0.000 2.619 242 D HA 0.079 4.719 4.640 0.001 0.000 0.224 242 D C 1.312 177.613 176.300 0.002 0.000 1.133 242 D CA -0.269 53.731 54.000 0.000 0.000 1.017 242 D CB 0.371 41.176 40.800 0.008 0.000 1.077 242 D HN 0.265 nan 8.370 nan 0.000 0.503 243 I N 2.144 122.713 120.570 -0.001 0.000 2.113 243 I HA -0.339 3.831 4.170 0.001 0.000 0.242 243 I C 2.199 178.317 176.117 0.002 0.000 1.064 243 I CA 1.575 62.875 61.300 -0.000 0.000 1.320 243 I CB -1.216 36.783 38.000 -0.002 0.000 1.028 243 I HN 0.492 nan 8.210 nan 0.000 0.406 244 E N 0.796 120.998 120.200 0.004 0.000 2.077 244 E HA -0.196 4.154 4.350 0.001 0.000 0.193 244 E C 1.984 178.588 176.600 0.007 0.000 0.989 244 E CA 2.223 58.626 56.400 0.006 0.000 0.800 244 E CB -0.931 28.773 29.700 0.007 0.000 0.746 244 E HN 0.344 nan 8.360 nan 0.000 0.452 245 T N 0.722 115.282 114.554 0.010 0.000 2.746 245 T HA -0.053 4.297 4.350 0.001 0.000 0.267 245 T C 1.833 176.540 174.700 0.011 0.000 1.039 245 T CA 1.556 63.663 62.100 0.012 0.000 1.142 245 T CB -0.292 68.586 68.868 0.017 0.000 0.866 245 T HN 0.156 nan 8.240 nan 0.000 0.444 246 I N 0.773 121.348 120.570 0.009 0.000 2.090 246 I HA -0.141 4.029 4.170 0.001 0.000 0.236 246 I C 2.275 178.394 176.117 0.004 0.000 1.064 246 I CA 0.984 62.289 61.300 0.008 0.000 1.324 246 I CB -0.384 37.620 38.000 0.006 0.000 1.044 246 I HN 0.152 nan 8.210 nan 0.000 0.399 247 I N 1.303 121.874 120.570 0.002 0.000 2.194 247 I HA -0.236 3.935 4.170 0.001 0.000 0.246 247 I C 2.671 178.788 176.117 0.001 0.000 1.093 247 I CA 1.822 63.122 61.300 -0.000 0.000 1.355 247 I CB -2.121 35.879 38.000 -0.001 0.000 1.046 247 I HN 0.300 nan 8.210 nan 0.000 0.413 248 G N 0.061 108.863 108.800 0.003 0.000 2.545 248 G HA2 -0.355 3.606 3.960 0.001 0.000 0.217 248 G HA3 -0.355 3.606 3.960 0.001 0.000 0.217 248 G C 1.838 176.740 174.900 0.003 0.000 1.218 248 G CA 1.433 46.535 45.100 0.003 0.000 0.787 248 G HN 0.429 nan 8.290 nan 0.000 0.571 249 S N -0.348 115.354 115.700 0.004 0.000 2.387 249 S HA -0.152 4.318 4.470 0.001 0.000 0.230 249 S C 2.480 177.080 174.600 -0.001 0.000 1.035 249 S CA 1.889 60.090 58.200 0.003 0.000 1.014 249 S CB -0.325 62.878 63.200 0.005 0.000 0.836 249 S HN 0.166 nan 8.310 nan 0.000 0.466 250 V N 1.462 121.375 119.914 -0.002 0.000 2.548 250 V HA -0.072 4.049 4.120 0.001 0.000 0.249 250 V C 2.359 178.449 176.094 -0.006 0.000 1.055 250 V CA 1.830 64.126 62.300 -0.006 0.000 1.065 250 V CB -0.744 31.073 31.823 -0.009 0.000 0.681 250 V HN 0.527 nan 8.190 nan 0.000 0.462 251 E N 0.244 120.442 120.200 -0.003 0.000 2.274 251 E HA -0.206 4.145 4.350 0.001 0.000 0.194 251 E C 2.206 178.806 176.600 -0.001 0.000 0.996 251 E CA 0.950 57.348 56.400 -0.002 0.000 0.840 251 E CB -0.028 29.671 29.700 -0.001 0.000 0.772 251 E HN 0.616 nan 8.360 nan 0.000 0.491 252 K N 0.917 121.317 120.400 -0.001 0.000 2.067 252 K HA -0.091 4.229 4.320 0.001 0.000 0.203 252 K C 2.293 178.893 176.600 -0.000 0.000 1.048 252 K CA 1.745 58.032 56.287 0.000 0.000 0.954 252 K CB -0.008 32.492 32.500 0.001 0.000 0.737 252 K HN 0.104 nan 8.250 nan 0.000 0.444 253 T N -3.361 111.192 114.554 -0.001 0.000 2.937 253 T HA 0.162 4.512 4.350 0.001 0.000 0.260 253 T C 1.622 176.321 174.700 -0.002 0.000 1.051 253 T CA 1.020 63.119 62.100 -0.002 0.000 1.141 253 T CB -0.161 68.705 68.868 -0.003 0.000 0.879 253 T HN 0.474 nan 8.240 nan 0.000 0.459 254 G N 1.494 110.291 108.800 -0.005 0.000 2.199 254 G HA2 -0.217 3.743 3.960 0.001 0.000 0.254 254 G HA3 -0.217 3.743 3.960 0.001 0.000 0.254 254 G C 0.166 175.057 174.900 -0.015 0.000 0.982 254 G CA 0.094 45.190 45.100 -0.007 0.000 0.632 254 G HN 0.808 nan 8.290 nan 0.000 0.529 255 R N -0.375 120.115 120.500 -0.017 0.000 2.740 255 R HA 0.832 5.172 4.340 0.001 0.000 0.273 255 R C -0.440 175.843 176.300 -0.028 0.000 0.998 255 R CA -0.051 56.032 56.100 -0.029 0.000 0.900 255 R CB 2.215 32.504 30.300 -0.017 0.000 1.223 255 R HN 1.153 nan 8.270 nan 0.000 0.466 256 A N 1.859 124.655 122.820 -0.040 0.000 2.599 256 A HA 0.697 5.018 4.320 0.001 0.000 0.294 256 A C -1.472 176.090 177.584 -0.038 0.000 1.055 256 A CA -0.796 51.222 52.037 -0.031 0.000 0.683 256 A CB 1.220 20.205 19.000 -0.024 0.000 1.278 256 A HN 0.741 nan 8.150 nan 0.000 0.412 257 I N -1.379 119.175 120.570 -0.026 0.000 2.802 257 I HA 0.852 5.022 4.170 0.001 0.000 0.298 257 I C -1.236 174.873 176.117 -0.014 0.000 1.176 257 I CA -1.253 60.030 61.300 -0.028 0.000 1.025 257 I CB 2.155 40.136 38.000 -0.031 0.000 1.243 257 I HN 0.314 nan 8.210 nan 0.000 0.424 258 V N 4.878 124.786 119.914 -0.010 0.000 2.435 258 V HA 0.544 4.665 4.120 0.001 0.000 0.290 258 V C -0.082 176.007 176.094 -0.008 0.000 1.030 258 V CA -0.614 61.693 62.300 0.010 0.000 0.881 258 V CB 1.814 33.656 31.823 0.031 0.000 0.983 258 V HN 0.563 nan 8.190 nan 0.000 0.445 259 V N 5.615 125.519 119.914 -0.018 0.000 2.487 259 V HA 0.640 4.760 4.120 0.001 0.000 0.298 259 V C -0.344 175.657 176.094 -0.155 0.000 1.028 259 V CA -0.524 61.734 62.300 -0.071 0.000 0.860 259 V CB 1.523 33.300 31.823 -0.076 0.000 0.991 259 V HN 1.060 nan 8.190 nan 0.000 0.427 260 Q N 2.020 121.719 119.800 -0.168 0.000 2.456 260 Q HA 0.553 4.893 4.340 0.001 0.000 0.284 260 Q C 0.189 176.092 176.000 -0.162 0.000 1.061 260 Q CA -0.778 54.853 55.803 -0.286 0.000 0.799 260 Q CB 2.538 31.215 28.738 -0.102 0.000 1.445 260 Q HN 0.571 nan 8.270 nan 0.000 0.411 261 E N 0.731 120.861 120.200 -0.117 0.000 2.318 261 E HA 0.120 4.471 4.350 0.001 0.000 0.193 261 E C 0.122 176.765 176.600 0.071 0.000 0.998 261 E CA 0.518 56.927 56.400 0.015 0.000 0.859 261 E CB 0.249 30.036 29.700 0.146 0.000 0.812 261 E HN 0.668 nan 8.360 nan 0.000 0.492 262 A N 1.026 123.906 122.820 0.100 0.000 2.386 262 A HA 0.095 4.415 4.320 0.001 0.000 0.246 262 A C -0.041 177.577 177.584 0.057 0.000 1.089 262 A CA -0.274 51.853 52.037 0.150 0.000 0.790 262 A CB 0.278 19.380 19.000 0.171 0.000 1.042 262 A HN 0.196 nan 8.150 nan 0.000 0.497 263 Q N -0.557 119.307 119.800 0.107 0.000 2.454 263 Q HA 0.231 4.572 4.340 0.001 0.000 0.247 263 Q C 1.411 177.417 176.000 0.011 0.000 1.028 263 Q CA 0.345 56.169 55.803 0.035 0.000 0.910 263 Q CB 0.381 29.204 28.738 0.142 0.000 1.276 263 Q HN 0.731 nan 8.270 nan 0.000 0.489 264 R N 1.226 121.708 120.500 -0.031 0.000 2.117 264 R HA -0.258 4.082 4.340 0.001 0.000 0.243 264 R C 1.710 178.017 176.300 0.012 0.000 1.143 264 R CA 2.141 58.229 56.100 -0.020 0.000 0.968 264 R CB 0.058 30.335 30.300 -0.038 0.000 0.863 264 R HN 0.828 nan 8.270 nan 0.000 0.444 265 Q N -0.913 118.904 119.800 0.028 0.000 2.432 265 Q HA 0.140 4.481 4.340 0.001 0.000 0.205 265 Q C 0.394 176.424 176.000 0.049 0.000 0.945 265 Q CA 0.598 56.422 55.803 0.036 0.000 0.924 265 Q CB 0.379 29.140 28.738 0.040 0.000 1.016 265 Q HN 0.301 nan 8.270 nan 0.000 0.503 266 A N 0.496 123.355 122.820 0.064 0.000 3.521 266 A HA 0.780 5.100 4.320 0.001 0.000 0.181 266 A C 0.671 178.305 177.584 0.084 0.000 1.386 266 A CA 0.029 52.114 52.037 0.079 0.000 0.873 266 A CB -0.083 18.982 19.000 0.108 0.000 1.634 266 A HN 0.575 nan 8.150 nan 0.000 0.551 267 G N -1.662 107.201 108.800 0.106 0.000 2.697 267 G HA2 0.053 4.013 3.960 0.001 0.000 0.240 267 G HA3 0.053 4.013 3.960 0.001 0.000 0.240 267 G C 0.110 175.065 174.900 0.092 0.000 1.346 267 G CA 0.967 46.150 45.100 0.139 0.000 0.887 267 G HN 2.128 nan 8.290 nan 0.000 0.569 268 I N -3.428 117.207 120.570 0.110 0.000 4.147 268 I HA 0.720 4.891 4.170 0.001 0.000 0.329 268 I C 2.149 178.299 176.117 0.056 0.000 1.424 268 I CA 1.122 62.437 61.300 0.026 0.000 1.127 268 I CB 0.054 37.995 38.000 -0.098 0.000 1.128 268 I HN 1.159 nan 8.210 nan 0.000 0.417 269 A N 1.662 124.549 122.820 0.111 0.000 1.940 269 A HA 0.001 4.321 4.320 0.001 0.000 0.219 269 A C 2.516 180.124 177.584 0.040 0.000 1.176 269 A CA 2.118 54.209 52.037 0.090 0.000 0.631 269 A CB -0.911 18.135 19.000 0.076 0.000 0.814 269 A HN 0.604 nan 8.150 nan 0.000 0.446 270 A N -0.048 122.789 122.820 0.028 0.000 1.969 270 A HA -0.162 4.159 4.320 0.001 0.000 0.218 270 A C 1.915 179.502 177.584 0.005 0.000 1.169 270 A CA 1.548 53.592 52.037 0.012 0.000 0.635 270 A CB -0.549 18.457 19.000 0.011 0.000 0.810 270 A HN 0.559 nan 8.150 nan 0.000 0.445 271 N N 0.231 118.934 118.700 0.004 0.000 2.188 271 N HA -0.113 4.628 4.740 0.001 0.000 0.184 271 N C 1.737 177.244 175.510 -0.006 0.000 1.018 271 N CA 1.594 54.641 53.050 -0.006 0.000 0.858 271 N CB -0.334 38.144 38.487 -0.016 0.000 0.989 271 N HN 0.310 nan 8.380 nan 0.000 0.426 272 V N 0.872 120.787 119.914 0.001 0.000 2.270 272 V HA -0.142 3.978 4.120 0.001 0.000 0.245 272 V C 2.498 178.591 176.094 -0.001 0.000 1.043 272 V CA 1.105 63.407 62.300 0.003 0.000 1.014 272 V CB -0.636 31.199 31.823 0.020 0.000 0.645 272 V HN 0.024 nan 8.190 nan 0.000 0.447 273 V N 0.590 120.503 119.914 -0.001 0.000 2.392 273 V HA -0.274 3.846 4.120 0.001 0.000 0.249 273 V C 2.677 178.762 176.094 -0.014 0.000 1.059 273 V CA 2.067 64.360 62.300 -0.012 0.000 1.051 273 V CB -1.200 30.614 31.823 -0.015 0.000 0.658 273 V HN 0.561 nan 8.190 nan 0.000 0.455 274 A N -0.700 122.114 122.820 -0.010 0.000 1.929 274 A HA -0.122 4.198 4.320 0.001 0.000 0.216 274 A C 2.222 179.800 177.584 -0.010 0.000 1.176 274 A CA 1.222 53.253 52.037 -0.010 0.000 0.628 274 A CB -0.307 18.688 19.000 -0.008 0.000 0.816 274 A HN 0.485 nan 8.150 nan 0.000 0.444 275 E N 0.222 120.417 120.200 -0.009 0.000 2.072 275 E HA -0.117 4.233 4.350 0.001 0.000 0.191 275 E C 1.993 178.587 176.600 -0.009 0.000 0.985 275 E CA 0.958 57.353 56.400 -0.009 0.000 0.801 275 E CB -0.430 29.265 29.700 -0.008 0.000 0.750 275 E HN 0.714 nan 8.360 nan 0.000 0.452 276 I N 1.640 122.203 120.570 -0.011 0.000 2.099 276 I HA -0.334 3.836 4.170 0.001 0.000 0.239 276 I C 2.408 178.515 176.117 -0.017 0.000 1.066 276 I CA 1.563 62.855 61.300 -0.014 0.000 1.324 276 I CB -0.477 37.512 38.000 -0.018 0.000 1.037 276 I HN 0.122 nan 8.210 nan 0.000 0.401 277 N N 1.453 120.141 118.700 -0.020 0.000 2.091 277 N HA -0.307 4.433 4.740 0.001 0.000 0.193 277 N C 1.737 177.238 175.510 -0.014 0.000 1.021 277 N CA 2.262 55.300 53.050 -0.021 0.000 0.862 277 N CB -0.199 38.275 38.487 -0.021 0.000 1.018 277 N HN 0.584 nan 8.380 nan 0.000 0.429 278 E N -1.131 119.063 120.200 -0.011 0.000 2.385 278 E HA -0.012 4.338 4.350 0.001 0.000 0.194 278 E C 1.676 178.273 176.600 -0.006 0.000 1.013 278 E CA 0.263 56.658 56.400 -0.008 0.000 0.866 278 E CB 0.034 29.731 29.700 -0.006 0.000 0.832 278 E HN 0.378 nan 8.360 nan 0.000 0.500 279 R N 0.013 120.509 120.500 -0.007 0.000 2.307 279 R HA 0.321 4.662 4.340 0.001 0.000 0.200 279 R C 0.914 177.210 176.300 -0.006 0.000 0.893 279 R CA 0.750 56.847 56.100 -0.005 0.000 1.042 279 R CB 0.947 31.244 30.300 -0.004 0.000 1.059 279 R HN 0.162 nan 8.270 nan 0.000 0.530 280 A N 0.250 123.065 122.820 -0.008 0.000 2.543 280 A HA 0.210 4.531 4.320 0.001 0.000 0.279 280 A C 0.953 178.530 177.584 -0.012 0.000 0.917 280 A CA -0.437 51.595 52.037 -0.009 0.000 1.036 280 A CB -0.114 18.881 19.000 -0.009 0.000 1.227 280 A HN 0.227 nan 8.150 nan 0.000 0.503 281 I N -0.391 120.171 120.570 -0.013 0.000 2.423 281 I HA -0.161 4.010 4.170 0.001 0.000 0.254 281 I C 1.277 177.387 176.117 -0.011 0.000 1.151 281 I CA 1.310 62.601 61.300 -0.016 0.000 1.421 281 I CB 0.141 38.132 38.000 -0.014 0.000 1.079 281 I HN 0.423 nan 8.210 nan 0.000 0.431 282 L N 0.006 121.226 121.223 -0.006 0.000 2.650 282 L HA -0.006 4.334 4.340 0.001 0.000 0.235 282 L C 1.324 178.193 176.870 -0.001 0.000 1.149 282 L CA 0.280 55.119 54.840 -0.002 0.000 0.887 282 L CB -0.301 41.758 42.059 0.000 0.000 1.021 282 L HN 0.198 nan 8.230 nan 0.000 0.441 283 S N -1.148 114.549 115.700 -0.005 0.000 2.687 283 S HA 0.269 4.740 4.470 0.001 0.000 0.247 283 S C 0.507 175.103 174.600 -0.008 0.000 1.050 283 S CA -0.433 57.764 58.200 -0.004 0.000 1.063 283 S CB 0.538 63.735 63.200 -0.005 0.000 1.039 283 S HN 0.124 nan 8.310 nan 0.000 0.580 284 L N 3.002 124.215 121.223 -0.017 0.000 2.369 284 L HA 0.241 4.582 4.340 0.001 0.000 0.279 284 L C 1.180 178.039 176.870 -0.020 0.000 1.108 284 L CA -0.218 54.603 54.840 -0.031 0.000 0.852 284 L CB 0.500 42.526 42.059 -0.056 0.000 1.169 284 L HN 0.061 nan 8.230 nan 0.000 0.452 285 E N 2.763 122.958 120.200 -0.009 0.000 2.482 285 E HA 0.141 4.492 4.350 0.001 0.000 0.196 285 E C 0.334 176.958 176.600 0.040 0.000 1.047 285 E CA 0.220 56.639 56.400 0.032 0.000 0.869 285 E CB 0.481 30.206 29.700 0.043 0.000 0.836 285 E HN 0.691 nan 8.360 nan 0.000 0.520 286 A N 1.125 123.887 122.820 -0.098 0.000 2.564 286 A HA 0.512 4.832 4.320 0.001 0.000 0.291 286 A C -2.769 174.545 177.584 -0.451 0.000 1.102 286 A CA -1.243 50.556 52.037 -0.398 0.000 0.660 286 A CB 1.098 19.881 19.000 -0.362 0.000 1.283 286 A HN -0.158 nan 8.150 nan 0.000 0.430 287 P HA 0.328 nan 4.420 nan 0.000 0.275 287 P C -0.433 176.710 177.300 -0.262 0.000 1.227 287 P CA 0.044 62.901 63.100 -0.406 0.000 0.781 287 P CB 0.876 32.316 31.700 -0.435 0.000 0.906 288 V N 4.677 124.496 119.914 -0.158 0.000 2.381 288 V HA 0.043 4.164 4.120 0.001 0.000 0.257 288 V C 0.984 177.025 176.094 -0.088 0.000 1.057 288 V CA 0.020 62.257 62.300 -0.104 0.000 1.013 288 V CB -0.778 31.004 31.823 -0.068 0.000 1.069 288 V HN 0.373 nan 8.190 nan 0.000 0.484 289 L N 5.439 126.611 121.223 -0.086 0.000 2.439 289 L HA 0.551 4.891 4.340 0.001 0.000 0.261 289 L C 0.560 177.402 176.870 -0.046 0.000 1.153 289 L CA -0.471 54.331 54.840 -0.064 0.000 0.808 289 L CB 0.708 42.732 42.059 -0.057 0.000 1.126 289 L HN 0.511 nan 8.230 nan 0.000 0.460 290 R N 0.440 120.916 120.500 -0.041 0.000 2.711 290 R HA 0.638 4.978 4.340 0.001 0.000 0.284 290 R C -1.341 174.929 176.300 -0.050 0.000 0.968 290 R CA -0.767 55.311 56.100 -0.037 0.000 0.924 290 R CB 2.394 32.678 30.300 -0.027 0.000 1.162 290 R HN 0.280 nan 8.270 nan 0.000 0.465 291 V N 2.251 122.130 119.914 -0.057 0.000 2.378 291 V HA 0.739 4.860 4.120 0.001 0.000 0.288 291 V C -0.470 175.565 176.094 -0.097 0.000 1.016 291 V CA -0.345 61.906 62.300 -0.081 0.000 0.840 291 V CB 1.268 33.042 31.823 -0.080 0.000 0.994 291 V HN 0.973 nan 8.190 nan 0.000 0.431 292 A N 4.084 126.827 122.820 -0.127 0.000 2.583 292 A HA 0.995 5.315 4.320 0.001 0.000 0.289 292 A C -0.300 177.122 177.584 -0.269 0.000 1.151 292 A CA -0.208 51.736 52.037 -0.156 0.000 0.695 292 A CB 1.481 20.419 19.000 -0.103 0.000 1.290 292 A HN 1.244 nan 8.150 nan 0.000 0.419 293 A N 0.463 123.055 122.820 -0.380 0.000 2.313 293 A HA 0.714 5.034 4.320 0.001 0.000 0.261 293 A C -2.528 174.673 177.584 -0.638 0.000 1.090 293 A CA -1.362 50.202 52.037 -0.788 0.000 0.807 293 A CB -0.637 17.596 19.000 -1.279 0.000 1.055 293 A HN 0.500 nan 8.150 nan 0.000 0.492 294 P HA 0.043 nan 4.420 nan 0.000 0.268 294 P C -0.567 176.719 177.300 -0.023 0.000 1.208 294 P CA 0.085 63.005 63.100 -0.299 0.000 0.777 294 P CB 0.350 31.926 31.700 -0.206 0.000 0.875 295 D N 0.781 121.202 120.400 0.035 0.000 2.977 295 D HA 0.023 4.664 4.640 0.001 0.000 0.241 295 D C 0.836 177.225 176.300 0.149 0.000 1.206 295 D CA 0.563 54.617 54.000 0.090 0.000 0.902 295 D CB -0.586 40.244 40.800 0.049 0.000 1.131 295 D HN 0.387 nan 8.370 nan 0.000 0.447 296 T N -4.280 110.430 114.554 0.261 0.000 2.804 296 T HA 0.509 4.860 4.350 0.001 0.000 0.272 296 T C 0.343 175.156 174.700 0.188 0.000 0.986 296 T CA -0.788 61.438 62.100 0.210 0.000 0.999 296 T CB 1.208 70.206 68.868 0.217 0.000 1.307 296 T HN -0.215 nan 8.240 nan 0.000 0.586 297 V N 1.295 121.239 119.914 0.050 0.000 2.775 297 V HA 0.199 4.320 4.120 0.001 0.000 0.299 297 V C 0.062 176.018 176.094 -0.229 0.000 1.062 297 V CA -0.698 61.586 62.300 -0.026 0.000 1.063 297 V CB 0.060 31.844 31.823 -0.065 0.000 0.994 297 V HN 0.809 nan 8.190 nan 0.000 0.483 298 Y N 7.199 127.301 120.300 -0.330 0.000 2.944 298 Y HA -0.013 4.538 4.550 0.001 0.000 0.340 298 Y C -1.462 173.966 175.900 -0.788 0.000 1.275 298 Y CA -1.258 56.462 58.100 -0.634 0.000 1.590 298 Y CB 0.115 38.365 38.460 -0.350 0.000 1.218 298 Y HN 0.482 nan 8.280 nan 0.000 0.576 299 P HA -0.081 nan 4.420 nan 0.000 0.266 299 P C -0.628 176.430 177.300 -0.404 0.000 1.195 299 P CA 0.236 62.798 63.100 -0.898 0.000 0.768 299 P CB 0.369 31.383 31.700 -1.144 0.000 0.838 300 F N 1.223 121.037 119.950 -0.227 0.000 2.602 300 F HA 0.042 4.569 4.527 0.001 0.000 0.367 300 F C 2.177 177.877 175.800 -0.166 0.000 1.126 300 F CA 0.689 58.609 58.000 -0.134 0.000 1.321 300 F CB -0.220 38.716 39.000 -0.107 0.000 1.094 300 F HN 0.463 nan 8.300 nan 0.000 0.594 301 A N 2.430 125.248 122.820 -0.002 0.000 1.906 301 A HA -0.346 3.975 4.320 0.001 0.000 0.222 301 A C 2.050 179.325 177.584 -0.515 0.000 1.282 301 A CA 2.341 54.242 52.037 -0.227 0.000 0.675 301 A CB -1.086 17.836 19.000 -0.130 0.000 0.838 301 A HN 0.864 nan 8.150 nan 0.000 0.469 302 Q N -1.355 118.317 119.800 -0.213 0.000 2.500 302 Q HA 0.082 4.422 4.340 0.001 0.000 0.213 302 Q C 1.448 177.424 176.000 -0.039 0.000 0.974 302 Q CA 0.799 56.547 55.803 -0.091 0.000 0.918 302 Q CB -0.202 28.554 28.738 0.030 0.000 0.980 302 Q HN 0.690 nan 8.270 nan 0.000 0.505 303 A N -0.767 122.017 122.820 -0.060 0.000 2.470 303 A HA 0.110 4.430 4.320 0.001 0.000 0.251 303 A C 1.117 178.704 177.584 0.005 0.000 1.245 303 A CA -0.328 51.708 52.037 -0.003 0.000 0.932 303 A CB 0.255 19.265 19.000 0.016 0.000 1.037 303 A HN 0.323 nan 8.150 nan 0.000 0.522 304 E N 0.969 121.142 120.200 -0.047 0.000 2.033 304 E HA -0.243 4.108 4.350 0.001 0.000 0.199 304 E C 2.338 179.023 176.600 0.142 0.000 1.011 304 E CA 1.930 58.348 56.400 0.031 0.000 0.815 304 E CB -0.260 29.472 29.700 0.053 0.000 0.755 304 E HN 0.760 nan 8.360 nan 0.000 0.451 305 S N 1.212 116.996 115.700 0.140 0.000 2.378 305 S HA -0.231 4.239 4.470 0.001 0.000 0.229 305 S C 2.273 176.935 174.600 0.103 0.000 1.052 305 S CA 2.033 60.310 58.200 0.130 0.000 1.084 305 S CB -1.179 62.097 63.200 0.126 0.000 0.950 305 S HN 0.291 nan 8.310 nan 0.000 0.440 306 V N -3.515 116.464 119.914 0.108 0.000 3.573 306 V HA 0.304 4.424 4.120 0.001 0.000 0.270 306 V C 1.517 177.685 176.094 0.124 0.000 1.221 306 V CA 0.579 62.931 62.300 0.086 0.000 1.163 306 V CB -1.019 30.851 31.823 0.078 0.000 0.847 306 V HN 0.661 nan 8.190 nan 0.000 0.468 307 W N 0.312 121.576 121.300 -0.059 0.000 3.033 307 W HA 0.469 5.130 4.660 0.001 0.000 0.250 307 W C 0.737 177.198 176.519 -0.097 0.000 1.105 307 W CA -0.306 56.985 57.345 -0.091 0.000 1.655 307 W CB 0.395 29.770 29.460 -0.142 0.000 1.001 307 W HN 0.067 nan 8.180 nan 0.000 0.653 308 L N 3.540 124.885 121.223 0.204 0.000 2.499 308 L HA 0.133 4.473 4.340 0.001 0.000 0.273 308 L C -1.944 174.887 176.870 -0.065 0.000 1.195 308 L CA -1.508 53.378 54.840 0.076 0.000 0.882 308 L CB 0.007 42.176 42.059 0.183 0.000 1.133 308 L HN -0.240 nan 8.230 nan 0.000 0.483 309 P HA 0.095 nan 4.420 nan 0.000 0.271 309 P C -1.122 176.136 177.300 -0.071 0.000 1.233 309 P CA -0.148 62.869 63.100 -0.138 0.000 0.764 309 P CB 0.325 31.928 31.700 -0.162 0.000 0.825 310 N N 1.663 120.314 118.700 -0.082 0.000 3.002 310 N HA 0.318 5.059 4.740 0.001 0.000 0.331 310 N C 0.778 176.249 175.510 -0.066 0.000 1.384 310 N CA -0.937 52.094 53.050 -0.031 0.000 0.780 310 N CB 0.552 39.037 38.487 -0.003 0.000 1.492 310 N HN 0.178 nan 8.380 nan 0.000 0.608 311 F N -0.198 119.710 119.950 -0.070 0.000 2.250 311 F HA 0.049 4.576 4.527 0.001 0.000 0.301 311 F C 1.716 177.476 175.800 -0.067 0.000 1.077 311 F CA 0.814 58.763 58.000 -0.085 0.000 1.348 311 F CB -0.379 38.555 39.000 -0.110 0.000 1.040 311 F HN 0.329 nan 8.300 nan 0.000 0.509 312 K N 0.449 120.243 120.400 -1.010 0.000 2.148 312 K HA -0.129 4.192 4.320 0.001 0.000 0.204 312 K C 1.579 177.993 176.600 -0.310 0.000 1.050 312 K CA 1.456 57.318 56.287 -0.708 0.000 0.942 312 K CB -0.348 31.735 32.500 -0.695 0.000 0.724 312 K HN 0.347 nan 8.250 nan 0.000 0.446 313 D N 0.480 120.730 120.400 -0.249 0.000 2.183 313 D HA -0.095 4.546 4.640 0.001 0.000 0.203 313 D C 1.986 178.221 176.300 -0.108 0.000 0.969 313 D CA 0.869 54.775 54.000 -0.157 0.000 0.842 313 D CB 0.010 40.721 40.800 -0.148 0.000 0.957 313 D HN -0.044 nan 8.370 nan 0.000 0.484 314 V N 1.545 121.406 119.914 -0.089 0.000 2.307 314 V HA -0.187 3.933 4.120 0.001 0.000 0.245 314 V C 2.597 178.670 176.094 -0.035 0.000 1.045 314 V CA 0.967 63.238 62.300 -0.048 0.000 1.024 314 V CB -0.356 31.455 31.823 -0.020 0.000 0.651 314 V HN 0.145 nan 8.190 nan 0.000 0.449 315 I N 0.173 120.726 120.570 -0.030 0.000 2.163 315 I HA -0.306 3.865 4.170 0.001 0.000 0.243 315 I C 2.633 178.733 176.117 -0.029 0.000 1.085 315 I CA 2.157 63.449 61.300 -0.013 0.000 1.347 315 I CB -0.362 37.639 38.000 0.001 0.000 1.044 315 I HN 0.441 nan 8.210 nan 0.000 0.408 316 E N 0.644 120.811 120.200 -0.054 0.000 2.031 316 E HA -0.222 4.128 4.350 0.001 0.000 0.193 316 E C 2.070 178.650 176.600 -0.032 0.000 0.994 316 E CA 2.165 58.536 56.400 -0.047 0.000 0.800 316 E CB 0.040 29.699 29.700 -0.068 0.000 0.752 316 E HN 0.393 nan 8.360 nan 0.000 0.447 317 T N 0.564 115.095 114.554 -0.039 0.000 2.821 317 T HA -0.071 4.279 4.350 0.001 0.000 0.267 317 T C 1.834 176.523 174.700 -0.018 0.000 1.046 317 T CA 1.008 63.091 62.100 -0.029 0.000 1.139 317 T CB -0.257 68.587 68.868 -0.042 0.000 0.871 317 T HN 0.329 nan 8.240 nan 0.000 0.454 318 A N 1.844 124.653 122.820 -0.018 0.000 1.940 318 A HA -0.138 4.183 4.320 0.001 0.000 0.219 318 A C 2.286 179.870 177.584 0.001 0.000 1.176 318 A CA 1.500 53.531 52.037 -0.010 0.000 0.631 318 A CB -0.379 18.616 19.000 -0.008 0.000 0.814 318 A HN 0.438 nan 8.150 nan 0.000 0.446 319 K N -0.360 120.041 120.400 0.002 0.000 2.062 319 K HA -0.049 4.271 4.320 0.001 0.000 0.205 319 K C 2.000 178.616 176.600 0.027 0.000 1.051 319 K CA 1.217 57.510 56.287 0.011 0.000 0.941 319 K CB -0.154 32.348 32.500 0.004 0.000 0.719 319 K HN 0.378 nan 8.250 nan 0.000 0.440 320 K N 0.711 121.126 120.400 0.025 0.000 2.160 320 K HA -0.156 4.164 4.320 0.001 0.000 0.206 320 K C 2.034 178.691 176.600 0.096 0.000 1.047 320 K CA 1.263 57.582 56.287 0.053 0.000 0.930 320 K CB -0.139 32.386 32.500 0.041 0.000 0.720 320 K HN -0.030 nan 8.250 nan 0.000 0.450 321 V N 1.275 121.223 119.914 0.057 0.000 2.255 321 V HA -0.253 3.867 4.120 0.001 0.000 0.243 321 V C 2.296 178.447 176.094 0.094 0.000 1.038 321 V CA 1.434 63.767 62.300 0.055 0.000 1.008 321 V CB -0.332 31.486 31.823 -0.007 0.000 0.645 321 V HN 0.295 nan 8.190 nan 0.000 0.449 322 M N 0.452 120.086 119.600 0.057 0.000 2.108 322 M HA -0.203 4.277 4.480 0.001 0.000 0.257 322 M C 1.623 177.967 176.300 0.074 0.000 1.071 322 M CA 1.623 56.956 55.300 0.054 0.000 1.093 322 M CB -1.596 31.022 32.600 0.031 0.000 1.345 322 M HN 0.408 nan 8.290 nan 0.000 0.403 323 N N -0.546 118.199 118.700 0.076 0.000 2.370 323 N HA 0.041 4.781 4.740 0.001 0.000 0.198 323 N C 0.281 175.835 175.510 0.073 0.000 1.156 323 N CA -0.103 52.981 53.050 0.056 0.000 0.839 323 N CB 0.066 38.569 38.487 0.027 0.000 0.989 323 N HN 0.171 nan 8.380 nan 0.000 0.468 324 F N 0.000 119.944 119.950 -0.009 0.000 2.286 324 F HA 0.000 4.527 4.527 0.001 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574