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 1dah_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.535 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 K N 0.852 121.153 120.400 -0.165 0.000 2.237 2 K HA 0.575 4.898 4.320 0.006 0.000 0.270 2 K C -0.407 175.816 176.600 -0.628 0.000 1.015 2 K CA -0.215 55.825 56.287 -0.411 0.000 0.949 2 K CB 0.565 32.821 32.500 -0.406 0.000 0.976 2 K HN 0.384 nan 8.250 nan 0.000 0.472 3 R N 1.820 121.816 120.500 -0.840 0.000 2.621 3 R HA 0.420 4.763 4.340 0.006 0.000 0.284 3 R C -1.547 174.180 176.300 -0.956 0.000 0.998 3 R CA -0.695 55.008 56.100 -0.661 0.000 0.895 3 R CB 1.288 31.385 30.300 -0.337 0.000 1.195 3 R HN 0.449 nan 8.270 nan 0.000 0.450 4 Y N 1.213 121.371 120.300 -0.236 0.000 2.504 4 Y HA 0.427 4.981 4.550 0.006 0.000 0.344 4 Y C -1.081 174.850 175.900 0.052 0.000 1.023 4 Y CA -0.957 57.070 58.100 -0.120 0.000 1.020 4 Y CB 1.729 40.047 38.460 -0.236 0.000 1.282 4 Y HN 0.482 nan 8.280 nan 0.000 0.454 5 F N 2.794 122.831 119.950 0.144 0.000 2.436 5 F HA 0.764 5.295 4.527 0.006 0.000 0.340 5 F C -1.063 174.819 175.800 0.136 0.000 1.113 5 F CA -1.050 57.039 58.000 0.148 0.000 1.022 5 F CB 0.916 40.018 39.000 0.170 0.000 1.128 5 F HN 0.209 nan 8.300 nan 0.000 0.466 6 V N 5.550 125.165 119.914 -0.499 0.000 2.398 6 V HA 0.468 4.592 4.120 0.006 0.000 0.286 6 V C -0.033 175.739 176.094 -0.536 0.000 1.026 6 V CA -0.352 61.753 62.300 -0.324 0.000 0.868 6 V CB 1.361 33.066 31.823 -0.197 0.000 0.982 6 V HN 0.911 nan 8.190 nan 0.000 0.443 7 T N 3.171 117.626 114.554 -0.165 0.000 2.907 7 T HA 0.841 5.195 4.350 0.006 0.000 0.290 7 T C -0.092 174.613 174.700 0.008 0.000 1.066 7 T CA 0.040 62.116 62.100 -0.040 0.000 1.012 7 T CB 1.896 70.963 68.868 0.332 0.000 1.184 7 T HN 0.935 nan 8.240 nan 0.000 0.522 8 G N -0.086 108.730 108.800 0.027 0.000 2.569 8 G HA2 0.476 4.439 3.960 0.006 0.000 0.300 8 G HA3 0.476 4.439 3.960 0.006 0.000 0.300 8 G C 0.948 175.871 174.900 0.039 0.000 1.269 8 G CA 0.027 45.145 45.100 0.031 0.000 0.959 8 G HN 0.810 nan 8.290 nan 0.000 0.478 9 T N -2.464 112.113 114.554 0.038 0.000 3.035 9 T HA 0.119 4.472 4.350 0.006 0.000 0.268 9 T C 0.408 175.075 174.700 -0.056 0.000 1.109 9 T CA 1.420 63.534 62.100 0.024 0.000 1.119 9 T CB 0.069 68.987 68.868 0.085 0.000 0.900 9 T HN 0.484 nan 8.240 nan 0.000 0.503 10 D N -0.836 119.546 120.400 -0.029 0.000 2.692 10 D HA 0.294 4.937 4.640 0.006 0.000 0.290 10 D C -1.104 175.192 176.300 -0.007 0.000 1.281 10 D CA -0.503 53.466 54.000 -0.052 0.000 0.804 10 D CB 1.627 42.391 40.800 -0.060 0.000 1.331 10 D HN -0.036 nan 8.370 nan 0.000 0.432 11 T N 0.623 115.175 114.554 -0.003 0.000 2.926 11 T HA 0.227 4.580 4.350 0.006 0.000 0.307 11 T C -0.292 174.418 174.700 0.017 0.000 1.059 11 T CA 0.586 62.691 62.100 0.008 0.000 1.122 11 T CB 0.128 69.005 68.868 0.014 0.000 0.972 11 T HN 0.367 nan 8.240 nan 0.000 0.545 12 E N 0.877 121.089 120.200 0.020 0.000 2.416 12 E HA -0.138 4.215 4.350 0.006 0.000 0.249 12 E C 0.757 177.380 176.600 0.037 0.000 1.124 12 E CA 0.964 57.382 56.400 0.029 0.000 0.732 12 E CB -2.387 27.332 29.700 0.032 0.000 1.286 12 E HN 0.663 nan 8.360 nan 0.000 0.394 13 V N -3.681 116.255 119.914 0.037 0.000 3.578 13 V HA 0.566 4.690 4.120 0.006 0.000 0.290 13 V C 1.305 177.431 176.094 0.052 0.000 1.376 13 V CA 0.795 63.126 62.300 0.052 0.000 1.083 13 V CB 0.715 32.574 31.823 0.059 0.000 0.911 13 V HN 0.675 nan 8.190 nan 0.000 0.433 14 G N 1.048 109.871 108.800 0.039 0.000 2.131 14 G HA2 -0.267 3.696 3.960 0.006 0.000 0.201 14 G HA3 -0.267 3.696 3.960 0.006 0.000 0.201 14 G C 0.696 175.610 174.900 0.023 0.000 1.000 14 G CA 0.430 45.550 45.100 0.034 0.000 0.680 14 G HN 0.522 nan 8.290 nan 0.000 0.514 15 K N -0.309 120.098 120.400 0.010 0.000 2.063 15 K HA -0.080 4.243 4.320 0.006 0.000 0.208 15 K C 2.486 179.080 176.600 -0.011 0.000 1.048 15 K CA 2.064 58.345 56.287 -0.010 0.000 0.928 15 K CB -0.188 32.290 32.500 -0.038 0.000 0.713 15 K HN 0.343 nan 8.250 nan 0.000 0.442 16 T N 0.265 114.817 114.554 -0.004 0.000 2.904 16 T HA -0.062 4.292 4.350 0.006 0.000 0.267 16 T C 1.759 176.468 174.700 0.016 0.000 1.059 16 T CA 0.947 63.050 62.100 0.005 0.000 1.137 16 T CB 0.052 68.926 68.868 0.010 0.000 0.879 16 T HN -0.018 nan 8.240 nan 0.000 0.467 17 V N 1.675 121.598 119.914 0.016 0.000 2.307 17 V HA -0.126 3.998 4.120 0.006 0.000 0.245 17 V C 2.867 178.977 176.094 0.026 0.000 1.045 17 V CA 1.728 64.040 62.300 0.019 0.000 1.024 17 V CB -1.051 30.780 31.823 0.013 0.000 0.651 17 V HN 0.514 nan 8.190 nan 0.000 0.449 18 A N -0.742 122.093 122.820 0.025 0.000 1.930 18 A HA -0.162 4.162 4.320 0.006 0.000 0.217 18 A C 2.472 180.078 177.584 0.037 0.000 1.175 18 A CA 1.935 53.990 52.037 0.030 0.000 0.627 18 A CB -0.583 18.433 19.000 0.027 0.000 0.815 18 A HN 0.486 nan 8.150 nan 0.000 0.443 19 S N -0.791 114.929 115.700 0.033 0.000 2.368 19 S HA -0.204 4.269 4.470 0.006 0.000 0.225 19 S C 1.946 176.588 174.600 0.070 0.000 1.030 19 S CA 1.478 59.711 58.200 0.055 0.000 0.999 19 S CB -0.651 62.569 63.200 0.034 0.000 0.844 19 S HN 0.731 nan 8.310 nan 0.000 0.459 20 C N 1.575 120.905 119.300 0.050 0.000 2.429 20 C HA 0.016 4.480 4.460 0.006 0.000 0.277 20 C C 3.054 178.063 174.990 0.033 0.000 1.262 20 C CA 0.432 59.476 59.018 0.043 0.000 1.733 20 C CB -1.542 26.218 27.740 0.033 0.000 2.010 20 C HN 0.677 nan 8.230 nan 0.000 0.483 21 A N 0.386 123.228 122.820 0.037 0.000 1.883 21 A HA -0.149 4.174 4.320 0.006 0.000 0.217 21 A C 2.118 179.705 177.584 0.005 0.000 1.186 21 A CA 1.619 53.675 52.037 0.032 0.000 0.624 21 A CB -0.662 18.375 19.000 0.063 0.000 0.822 21 A HN 0.614 nan 8.150 nan 0.000 0.444 22 L N -0.869 120.372 121.223 0.029 0.000 2.046 22 L HA -0.176 4.168 4.340 0.006 0.000 0.208 22 L C 2.610 179.441 176.870 -0.065 0.000 1.077 22 L CA 1.111 55.971 54.840 0.033 0.000 0.747 22 L CB -0.461 41.691 42.059 0.155 0.000 0.896 22 L HN 0.380 nan 8.230 nan 0.000 0.432 23 L N -0.871 120.361 121.223 0.016 0.000 2.046 23 L HA -0.250 4.093 4.340 0.006 0.000 0.208 23 L C 2.701 179.501 176.870 -0.117 0.000 1.077 23 L CA 1.326 56.147 54.840 -0.032 0.000 0.747 23 L CB -0.382 41.724 42.059 0.078 0.000 0.896 23 L HN 0.345 nan 8.230 nan 0.000 0.432 24 Q N -0.610 119.146 119.800 -0.073 0.000 2.119 24 Q HA -0.171 4.173 4.340 0.006 0.000 0.201 24 Q C 2.407 178.334 176.000 -0.121 0.000 0.972 24 Q CA 1.491 57.247 55.803 -0.079 0.000 0.847 24 Q CB -0.243 28.464 28.738 -0.051 0.000 0.903 24 Q HN 0.558 nan 8.270 nan 0.000 0.433 25 A N 0.996 123.729 122.820 -0.145 0.000 1.930 25 A HA -0.084 4.239 4.320 0.006 0.000 0.217 25 A C 2.251 179.697 177.584 -0.231 0.000 1.175 25 A CA 1.498 53.439 52.037 -0.160 0.000 0.627 25 A CB -0.631 18.288 19.000 -0.135 0.000 0.815 25 A HN 0.387 nan 8.150 nan 0.000 0.443 26 A N -0.183 122.376 122.820 -0.434 0.000 1.897 26 A HA -0.104 4.220 4.320 0.006 0.000 0.215 26 A C 2.114 179.555 177.584 -0.239 0.000 1.181 26 A CA 1.827 53.487 52.037 -0.628 0.000 0.620 26 A CB -0.404 17.576 19.000 -1.699 0.000 0.821 26 A HN 0.544 nan 8.150 nan 0.000 0.443 27 K N -0.133 120.152 120.400 -0.192 0.000 2.057 27 K HA -0.078 4.245 4.320 0.006 0.000 0.207 27 K C 2.080 178.634 176.600 -0.077 0.000 1.049 27 K CA 1.247 57.484 56.287 -0.083 0.000 0.931 27 K CB -0.336 32.127 32.500 -0.062 0.000 0.714 27 K HN 0.335 nan 8.250 nan 0.000 0.440 28 A N 0.816 123.581 122.820 -0.092 0.000 2.019 28 A HA -0.059 4.264 4.320 0.006 0.000 0.219 28 A C 2.173 179.707 177.584 -0.082 0.000 1.164 28 A CA 1.684 53.673 52.037 -0.081 0.000 0.644 28 A CB -0.591 18.359 19.000 -0.084 0.000 0.805 28 A HN 0.480 nan 8.150 nan 0.000 0.449 29 A N -2.037 120.733 122.820 -0.084 0.000 2.167 29 A HA 0.389 4.713 4.320 0.006 0.000 0.214 29 A C 1.801 179.270 177.584 -0.191 0.000 1.151 29 A CA 1.369 53.347 52.037 -0.098 0.000 0.735 29 A CB -0.698 18.291 19.000 -0.019 0.000 0.802 29 A HN 1.823 nan 8.150 nan 0.000 0.467 30 G N -2.945 105.761 108.800 -0.157 0.000 2.184 30 G HA2 -0.222 3.741 3.960 0.006 0.000 0.206 30 G HA3 -0.222 3.741 3.960 0.006 0.000 0.206 30 G C -0.042 174.748 174.900 -0.183 0.000 0.995 30 G CA -0.023 44.971 45.100 -0.176 0.000 0.651 30 G HN 0.354 nan 8.290 nan 0.000 0.511 31 Y N 0.916 121.167 120.300 -0.081 0.000 2.336 31 Y HA 0.532 5.085 4.550 0.006 0.000 0.331 31 Y C 1.500 177.400 175.900 0.001 0.000 1.211 31 Y CA -0.184 57.901 58.100 -0.026 0.000 1.346 31 Y CB 0.539 38.956 38.460 -0.071 0.000 1.271 31 Y HN 0.071 nan 8.280 nan 0.000 0.538 32 R N 1.768 122.412 120.500 0.240 0.000 2.248 32 R HA 0.217 4.560 4.340 0.006 0.000 0.337 32 R C -0.220 176.211 176.300 0.219 0.000 1.085 32 R CA -0.319 55.882 56.100 0.167 0.000 0.934 32 R CB 0.059 30.439 30.300 0.133 0.000 1.034 32 R HN 0.692 nan 8.270 nan 0.000 0.465 33 T N -0.662 114.002 114.554 0.183 0.000 2.925 33 T HA 0.782 5.135 4.350 0.006 0.000 0.285 33 T C -0.223 174.590 174.700 0.188 0.000 1.021 33 T CA -0.955 61.286 62.100 0.234 0.000 1.042 33 T CB 2.117 71.086 68.868 0.168 0.000 1.037 33 T HN 0.521 nan 8.240 nan 0.000 0.481 34 A N 1.079 124.031 122.820 0.220 0.000 2.459 34 A HA 0.811 5.135 4.320 0.006 0.000 0.296 34 A C 0.035 177.736 177.584 0.196 0.000 1.039 34 A CA -0.660 51.474 52.037 0.162 0.000 0.698 34 A CB 1.329 20.395 19.000 0.110 0.000 1.261 34 A HN 1.324 nan 8.150 nan 0.000 0.405 35 G N 0.168 109.073 108.800 0.174 0.000 2.400 35 G HA2 0.536 4.500 3.960 0.006 0.000 0.301 35 G HA3 0.536 4.500 3.960 0.006 0.000 0.301 35 G C -1.298 173.741 174.900 0.231 0.000 1.154 35 G CA -0.255 44.956 45.100 0.185 0.000 0.852 35 G HN 0.829 nan 8.290 nan 0.000 0.511 36 Y N 1.009 121.348 120.300 0.064 0.000 2.354 36 Y HA 0.573 5.127 4.550 0.007 0.000 0.330 36 Y C -0.493 175.443 175.900 0.059 0.000 1.011 36 Y CA -1.917 56.218 58.100 0.059 0.000 1.099 36 Y CB 2.414 40.940 38.460 0.110 0.000 1.179 36 Y HN 0.459 nan 8.280 nan 0.000 0.442 37 K N 8.936 129.196 120.400 -0.233 0.000 2.540 37 K HA 0.477 4.800 4.320 0.006 0.000 0.218 37 K C -2.408 173.946 176.600 -0.410 0.000 1.017 37 K CA -2.085 54.053 56.287 -0.247 0.000 1.029 37 K CB 1.135 33.571 32.500 -0.107 0.000 1.348 37 K HN 0.255 nan 8.250 nan 0.000 0.508 38 P HA -0.124 nan 4.420 nan 0.000 0.217 38 P C -0.204 177.036 177.300 -0.100 0.000 1.150 38 P CA 0.557 63.325 63.100 -0.553 0.000 0.832 38 P CB 0.304 31.635 31.700 -0.616 0.000 0.787 39 V N -0.276 119.654 119.914 0.028 0.000 2.531 39 V HA 0.682 4.806 4.120 0.006 0.000 0.301 39 V C -0.286 175.909 176.094 0.168 0.000 1.034 39 V CA -0.869 61.521 62.300 0.150 0.000 0.865 39 V CB 1.666 33.559 31.823 0.115 0.000 0.995 39 V HN 0.113 nan 8.190 nan 0.000 0.424 40 A N 3.558 126.494 122.820 0.194 0.000 2.422 40 A HA 0.940 5.263 4.320 0.006 0.000 0.302 40 A C -0.358 177.385 177.584 0.264 0.000 1.041 40 A CA -0.440 51.703 52.037 0.177 0.000 0.708 40 A CB 2.021 21.094 19.000 0.121 0.000 1.257 40 A HN 1.077 nan 8.150 nan 0.000 0.414 41 S N 0.527 116.353 115.700 0.210 0.000 2.526 41 S HA 0.824 5.297 4.470 0.006 0.000 0.293 41 S C 0.083 174.761 174.600 0.131 0.000 1.092 41 S CA -0.212 58.114 58.200 0.209 0.000 0.980 41 S CB 1.422 64.706 63.200 0.140 0.000 1.048 41 S HN 2.648 nan 8.310 nan 0.000 0.483 42 G N 1.435 110.307 108.800 0.119 0.000 2.858 42 G HA2 0.091 4.054 3.960 0.006 0.000 0.272 42 G HA3 0.091 4.054 3.960 0.006 0.000 0.272 42 G C -0.451 174.496 174.900 0.078 0.000 1.003 42 G CA -0.387 44.761 45.100 0.081 0.000 1.241 42 G HN 0.980 nan 8.290 nan 0.000 0.569 43 S N 0.882 116.626 115.700 0.073 0.000 2.548 43 S HA 0.720 5.193 4.470 0.006 0.000 0.286 43 S C -0.282 174.334 174.600 0.026 0.000 1.098 43 S CA -1.009 57.224 58.200 0.054 0.000 0.930 43 S CB 2.169 65.407 63.200 0.062 0.000 1.070 43 S HN 0.519 nan 8.310 nan 0.000 0.480 44 E N 1.369 121.570 120.200 0.002 0.000 2.283 44 E HA 0.372 4.725 4.350 0.006 0.000 0.271 44 E C -0.851 175.730 176.600 -0.031 0.000 1.031 44 E CA -0.804 55.589 56.400 -0.012 0.000 0.868 44 E CB 0.821 30.509 29.700 -0.020 0.000 1.094 44 E HN 0.260 nan 8.360 nan 0.000 0.401 45 K N 0.900 121.285 120.400 -0.025 0.000 2.249 45 K HA 0.309 4.633 4.320 0.006 0.000 0.280 45 K C 0.276 176.849 176.600 -0.046 0.000 1.033 45 K CA -0.243 56.025 56.287 -0.032 0.000 0.946 45 K CB 0.901 33.390 32.500 -0.018 0.000 1.005 45 K HN 0.631 nan 8.250 nan 0.000 0.469 46 T N -1.584 112.934 114.554 -0.060 0.000 2.778 46 T HA 0.448 4.802 4.350 0.006 0.000 0.293 46 T C -1.995 172.673 174.700 -0.053 0.000 1.144 46 T CA -1.706 60.357 62.100 -0.062 0.000 1.010 46 T CB 1.127 69.940 68.868 -0.091 0.000 1.325 46 T HN 0.222 nan 8.240 nan 0.000 0.515 47 P HA 0.064 nan 4.420 nan 0.000 0.225 47 P C 0.863 178.138 177.300 -0.041 0.000 1.148 47 P CA 0.741 63.819 63.100 -0.036 0.000 0.779 47 P CB 0.132 31.814 31.700 -0.029 0.000 0.780 48 E N -0.830 119.334 120.200 -0.059 0.000 2.474 48 E HA 0.300 4.654 4.350 0.006 0.000 0.195 48 E C 1.136 177.693 176.600 -0.072 0.000 1.039 48 E CA 0.492 56.854 56.400 -0.062 0.000 0.881 48 E CB 0.276 29.928 29.700 -0.079 0.000 0.970 48 E HN 0.182 nan 8.360 nan 0.000 0.486 49 G N 1.266 110.021 108.800 -0.075 0.000 2.483 49 G HA2 -0.173 3.790 3.960 0.006 0.000 0.521 49 G HA3 -0.173 3.790 3.960 0.006 0.000 0.521 49 G C -0.727 174.108 174.900 -0.108 0.000 1.278 49 G CA -0.918 44.138 45.100 -0.073 0.000 0.965 49 G HN 0.076 nan 8.290 nan 0.000 0.504 50 L N 0.663 121.832 121.223 -0.090 0.000 2.456 50 L HA 0.513 4.856 4.340 0.006 0.000 0.272 50 L C 0.802 177.563 176.870 -0.181 0.000 1.189 50 L CA -0.222 54.565 54.840 -0.089 0.000 0.846 50 L CB 0.389 42.427 42.059 -0.035 0.000 1.111 50 L HN 0.472 nan 8.230 nan 0.000 0.475 51 R N 2.588 122.977 120.500 -0.186 0.000 2.574 51 R HA 0.305 4.649 4.340 0.006 0.000 0.288 51 R C -0.996 175.283 176.300 -0.034 0.000 1.004 51 R CA -0.701 55.215 56.100 -0.306 0.000 0.895 51 R CB 1.957 32.010 30.300 -0.412 0.000 1.191 51 R HN 0.629 nan 8.270 nan 0.000 0.444 52 N N 0.565 119.352 118.700 0.144 0.000 2.430 52 N HA 0.027 4.771 4.740 0.006 0.000 0.292 52 N C 0.754 176.347 175.510 0.138 0.000 1.051 52 N CA -0.008 53.130 53.050 0.146 0.000 0.917 52 N CB 1.509 40.105 38.487 0.182 0.000 1.164 52 N HN 0.579 nan 8.380 nan 0.000 0.484 53 S N 2.953 118.704 115.700 0.085 0.000 2.368 53 S HA -0.159 4.315 4.470 0.006 0.000 0.225 53 S C 0.934 175.580 174.600 0.078 0.000 1.030 53 S CA 1.090 59.333 58.200 0.071 0.000 0.999 53 S CB -0.163 63.065 63.200 0.046 0.000 0.844 53 S HN 0.613 nan 8.310 nan 0.000 0.459 54 D N 2.692 123.135 120.400 0.070 0.000 2.104 54 D HA 0.020 4.664 4.640 0.006 0.000 0.194 54 D C 2.350 178.688 176.300 0.063 0.000 0.994 54 D CA 1.621 55.653 54.000 0.054 0.000 0.830 54 D CB -0.869 39.953 40.800 0.036 0.000 0.959 54 D HN 0.548 nan 8.370 nan 0.000 0.452 55 A N 0.630 123.500 122.820 0.085 0.000 1.902 55 A HA -0.131 4.192 4.320 0.006 0.000 0.217 55 A C 2.403 180.063 177.584 0.125 0.000 1.181 55 A CA 0.967 53.041 52.037 0.061 0.000 0.623 55 A CB -0.819 18.196 19.000 0.025 0.000 0.818 55 A HN 0.216 nan 8.150 nan 0.000 0.443 56 L N -0.898 120.452 121.223 0.211 0.000 2.083 56 L HA -0.210 4.134 4.340 0.006 0.000 0.209 56 L C 3.083 180.016 176.870 0.105 0.000 1.083 56 L CA 1.043 55.993 54.840 0.183 0.000 0.752 56 L CB -0.517 41.627 42.059 0.140 0.000 0.899 56 L HN 0.455 nan 8.230 nan 0.000 0.433 57 A N -0.046 122.822 122.820 0.080 0.000 1.930 57 A HA -0.134 4.189 4.320 0.006 0.000 0.217 57 A C 2.237 179.857 177.584 0.059 0.000 1.175 57 A CA 1.258 53.330 52.037 0.058 0.000 0.627 57 A CB -0.535 18.492 19.000 0.046 0.000 0.815 57 A HN 0.352 nan 8.150 nan 0.000 0.443 58 L N -1.027 120.233 121.223 0.061 0.000 2.072 58 L HA -0.206 4.138 4.340 0.006 0.000 0.205 58 L C 2.901 179.814 176.870 0.070 0.000 1.079 58 L CA 1.721 56.600 54.840 0.065 0.000 0.752 58 L CB -0.584 41.510 42.059 0.059 0.000 0.906 58 L HN 0.602 nan 8.230 nan 0.000 0.436 59 Q N 1.158 120.999 119.800 0.068 0.000 2.030 59 Q HA -0.244 4.100 4.340 0.006 0.000 0.204 59 Q C 2.242 178.284 176.000 0.070 0.000 0.986 59 Q CA 2.068 57.914 55.803 0.072 0.000 0.843 59 Q CB -0.025 28.771 28.738 0.097 0.000 0.904 59 Q HN 0.510 nan 8.270 nan 0.000 0.420 60 R N -0.703 119.837 120.500 0.067 0.000 2.316 60 R HA 0.037 4.381 4.340 0.006 0.000 0.202 60 R C 0.969 177.296 176.300 0.044 0.000 1.029 60 R CA 1.087 57.219 56.100 0.052 0.000 1.018 60 R CB -0.095 30.233 30.300 0.046 0.000 0.888 60 R HN 0.231 nan 8.270 nan 0.000 0.471 61 N N 0.594 119.323 118.700 0.049 0.000 2.236 61 N HA 0.079 4.823 4.740 0.006 0.000 0.196 61 N C -0.531 175.009 175.510 0.049 0.000 1.114 61 N CA 0.044 53.119 53.050 0.042 0.000 0.859 61 N CB 0.721 39.233 38.487 0.042 0.000 0.982 61 N HN 0.112 nan 8.380 nan 0.000 0.493 62 S N 0.165 115.903 115.700 0.064 0.000 2.580 62 S HA 0.066 4.540 4.470 0.006 0.000 0.274 62 S C 1.469 176.104 174.600 0.058 0.000 1.329 62 S CA -0.546 57.700 58.200 0.076 0.000 1.036 62 S CB 1.559 64.810 63.200 0.085 0.000 0.919 62 S HN 0.331 nan 8.310 nan 0.000 0.515 63 S N 1.884 117.620 115.700 0.060 0.000 2.470 63 S HA 0.127 4.601 4.470 0.006 0.000 0.225 63 S C 0.485 175.113 174.600 0.046 0.000 1.006 63 S CA 0.066 58.292 58.200 0.043 0.000 0.934 63 S CB -0.487 62.736 63.200 0.040 0.000 0.778 63 S HN 0.535 nan 8.310 nan 0.000 0.517 64 L N 2.104 123.362 121.223 0.057 0.000 2.395 64 L HA 0.309 4.653 4.340 0.006 0.000 0.269 64 L C 0.409 177.306 176.870 0.045 0.000 1.133 64 L CA -0.600 54.270 54.840 0.049 0.000 0.812 64 L CB 0.516 42.606 42.059 0.053 0.000 1.125 64 L HN 0.170 nan 8.230 nan 0.000 0.452 65 Q N 3.938 123.761 119.800 0.038 0.000 2.307 65 Q HA 0.413 4.757 4.340 0.006 0.000 0.259 65 Q C -0.918 175.105 176.000 0.039 0.000 0.998 65 Q CA 0.084 55.909 55.803 0.038 0.000 0.923 65 Q CB 1.156 29.913 28.738 0.031 0.000 1.196 65 Q HN 0.461 nan 8.270 nan 0.000 0.416 66 L N 1.825 123.075 121.223 0.045 0.000 2.341 66 L HA 0.443 4.786 4.340 0.006 0.000 0.267 66 L C 0.089 176.990 176.870 0.051 0.000 1.009 66 L CA -1.017 53.848 54.840 0.042 0.000 0.819 66 L CB 1.798 43.882 42.059 0.041 0.000 1.323 66 L HN 0.417 nan 8.230 nan 0.000 0.425 67 D N -0.029 120.400 120.400 0.048 0.000 2.339 67 D HA -0.001 4.642 4.640 0.006 0.000 0.245 67 D C 0.425 176.774 176.300 0.081 0.000 1.115 67 D CA -0.132 53.911 54.000 0.072 0.000 0.917 67 D CB 1.522 42.357 40.800 0.058 0.000 1.192 67 D HN 0.467 nan 8.370 nan 0.000 0.428 68 Y N 1.935 122.247 120.300 0.019 0.000 2.081 68 Y HA -0.278 4.275 4.550 0.006 0.000 0.280 68 Y C 2.253 178.164 175.900 0.019 0.000 1.163 68 Y CA 2.356 60.467 58.100 0.019 0.000 1.135 68 Y CB -0.241 38.222 38.460 0.006 0.000 0.970 68 Y HN 0.505 nan 8.280 nan 0.000 0.498 69 A N -1.232 121.630 122.820 0.071 0.000 2.070 69 A HA -0.141 4.182 4.320 0.006 0.000 0.220 69 A C 2.122 179.664 177.584 -0.070 0.000 1.159 69 A CA 1.945 53.968 52.037 -0.022 0.000 0.656 69 A CB -1.094 17.924 19.000 0.030 0.000 0.800 69 A HN 0.543 nan 8.150 nan 0.000 0.453 70 T N -0.754 113.777 114.554 -0.038 0.000 2.857 70 T HA -0.056 4.297 4.350 0.006 0.000 0.266 70 T C 1.786 176.516 174.700 0.050 0.000 1.048 70 T CA 1.413 63.511 62.100 -0.003 0.000 1.139 70 T CB -0.198 68.669 68.868 -0.002 0.000 0.874 70 T HN 0.175 nan 8.240 nan 0.000 0.455 71 V N 1.556 121.446 119.914 -0.042 0.000 2.488 71 V HA 0.093 4.216 4.120 0.006 0.000 0.246 71 V C 0.959 177.000 176.094 -0.089 0.000 1.046 71 V CA 0.976 63.274 62.300 -0.005 0.000 1.053 71 V CB -0.357 31.384 31.823 -0.138 0.000 0.679 71 V HN 0.448 nan 8.190 nan 0.000 0.458 72 N N -0.227 118.282 118.700 -0.318 0.000 2.675 72 N HA 0.249 4.993 4.740 0.006 0.000 0.254 72 N C -1.940 173.435 175.510 -0.224 0.000 1.224 72 N CA -1.543 51.320 53.050 -0.312 0.000 0.777 72 N CB 1.639 39.854 38.487 -0.453 0.000 1.256 72 N HN -0.053 nan 8.380 nan 0.000 0.531 73 P HA -0.081 nan 4.420 nan 0.000 0.216 73 P C -0.499 176.567 177.300 -0.390 0.000 1.150 73 P CA 1.309 64.250 63.100 -0.265 0.000 0.837 73 P CB 0.078 31.604 31.700 -0.290 0.000 0.786 74 Y N -0.255 119.960 120.300 -0.142 0.000 2.356 74 Y HA 0.362 4.915 4.550 0.006 0.000 0.334 74 Y C 0.263 175.976 175.900 -0.312 0.000 0.958 74 Y CA -0.426 57.523 58.100 -0.253 0.000 1.196 74 Y CB 0.871 39.258 38.460 -0.122 0.000 1.137 74 Y HN -0.304 nan 8.280 nan 0.000 0.485 75 T N 4.813 119.175 114.554 -0.321 0.000 2.815 75 T HA 0.566 4.920 4.350 0.006 0.000 0.289 75 T C -0.903 173.558 174.700 -0.398 0.000 1.000 75 T CA -0.618 61.365 62.100 -0.195 0.000 0.958 75 T CB 0.229 69.096 68.868 -0.001 0.000 0.944 75 T HN 0.157 nan 8.240 nan 0.000 0.442 76 F N 0.834 120.837 119.950 0.088 0.000 2.508 76 F HA 0.626 5.157 4.527 0.005 0.000 0.325 76 F C 1.232 177.058 175.800 0.043 0.000 1.090 76 F CA -1.333 56.702 58.000 0.057 0.000 0.945 76 F CB 1.426 40.451 39.000 0.041 0.000 1.156 76 F HN 0.636 nan 8.300 nan 0.000 0.463 77 A N 1.145 124.090 122.820 0.208 0.000 1.897 77 A HA -0.087 4.236 4.320 0.006 0.000 0.215 77 A C 0.903 178.550 177.584 0.104 0.000 1.181 77 A CA 0.802 52.909 52.037 0.118 0.000 0.620 77 A CB -0.496 18.553 19.000 0.082 0.000 0.821 77 A HN 0.757 nan 8.150 nan 0.000 0.443 78 E N 1.315 121.578 120.200 0.105 0.000 2.259 78 E HA 0.181 4.534 4.350 0.006 0.000 0.281 78 E C -2.318 174.315 176.600 0.054 0.000 1.037 78 E CA -2.379 54.055 56.400 0.058 0.000 0.854 78 E CB 0.833 30.549 29.700 0.027 0.000 1.051 78 E HN 0.170 nan 8.360 nan 0.000 0.409 79 P HA 0.006 nan 4.420 nan 0.000 0.235 79 P C -0.666 176.646 177.300 0.020 0.000 1.765 79 P CA 0.217 63.340 63.100 0.039 0.000 1.034 79 P CB 0.257 31.979 31.700 0.036 0.000 1.984 80 T N -0.411 114.145 114.554 0.003 0.000 2.693 80 T HA 0.316 4.670 4.350 0.006 0.000 0.278 80 T C -0.494 174.193 174.700 -0.022 0.000 0.994 80 T CA -0.547 61.543 62.100 -0.017 0.000 1.033 80 T CB 1.245 70.084 68.868 -0.048 0.000 1.342 80 T HN -0.018 nan 8.240 nan 0.000 0.538 81 S N 1.586 117.273 115.700 -0.021 0.000 2.546 81 S HA 0.190 4.664 4.470 0.006 0.000 0.290 81 S C -1.616 172.939 174.600 -0.075 0.000 1.290 81 S CA -0.962 57.250 58.200 0.020 0.000 1.069 81 S CB 0.544 63.821 63.200 0.128 0.000 0.846 81 S HN 0.470 nan 8.310 nan 0.000 0.495 82 P HA -0.187 nan 4.420 nan 0.000 0.216 82 P C 1.301 178.426 177.300 -0.292 0.000 1.153 82 P CA 1.354 64.332 63.100 -0.203 0.000 0.858 82 P CB -0.176 31.477 31.700 -0.078 0.000 0.789 83 H N -0.881 118.058 119.070 -0.218 0.000 2.457 83 H HA 0.005 4.565 4.556 0.006 0.000 0.294 83 H C 1.781 176.996 175.328 -0.187 0.000 1.064 83 H CA 0.970 56.901 56.048 -0.195 0.000 1.330 83 H CB -1.212 28.474 29.762 -0.126 0.000 1.395 83 H HN 0.173 nan 8.280 nan 0.000 0.541 84 I N 0.126 120.252 120.570 -0.741 0.000 2.235 84 I HA -0.167 4.006 4.170 0.006 0.000 0.241 84 I C 2.556 178.459 176.117 -0.358 0.000 1.085 84 I CA 0.795 61.757 61.300 -0.564 0.000 1.378 84 I CB -0.126 37.606 38.000 -0.447 0.000 1.076 84 I HN 0.147 nan 8.210 nan 0.000 0.415 85 I N 0.147 120.488 120.570 -0.381 0.000 2.394 85 I HA -0.254 3.919 4.170 0.006 0.000 0.251 85 I C 2.657 178.500 176.117 -0.458 0.000 1.136 85 I CA 1.347 62.429 61.300 -0.364 0.000 1.425 85 I CB -0.335 37.454 38.000 -0.351 0.000 1.079 85 I HN 0.157 nan 8.210 nan 0.000 0.425 86 S N 0.488 115.798 115.700 -0.650 0.000 2.353 86 S HA -0.197 4.276 4.470 0.006 0.000 0.222 86 S C 2.335 176.846 174.600 -0.148 0.000 1.035 86 S CA 1.546 59.491 58.200 -0.425 0.000 1.025 86 S CB -0.666 62.304 63.200 -0.383 0.000 0.902 86 S HN 0.581 nan 8.310 nan 0.000 0.440 87 A N 0.604 123.332 122.820 -0.153 0.000 1.933 87 A HA -0.106 4.218 4.320 0.006 0.000 0.218 87 A C 2.153 179.700 177.584 -0.063 0.000 1.175 87 A CA 1.972 53.959 52.037 -0.083 0.000 0.628 87 A CB -1.058 17.888 19.000 -0.090 0.000 0.814 87 A HN 0.665 nan 8.150 nan 0.000 0.444 88 Q N -0.027 119.720 119.800 -0.089 0.000 2.096 88 Q HA -0.184 4.160 4.340 0.006 0.000 0.204 88 Q C 1.782 177.778 176.000 -0.007 0.000 0.982 88 Q CA 2.234 58.006 55.803 -0.052 0.000 0.850 88 Q CB -0.235 28.460 28.738 -0.071 0.000 0.901 88 Q HN 0.757 nan 8.270 nan 0.000 0.422 89 E N -1.683 118.527 120.200 0.018 0.000 2.371 89 E HA 0.086 4.440 4.350 0.006 0.000 0.194 89 E C 0.444 177.092 176.600 0.079 0.000 1.012 89 E CA 0.389 56.837 56.400 0.079 0.000 0.860 89 E CB 0.201 30.011 29.700 0.182 0.000 0.811 89 E HN 0.551 nan 8.360 nan 0.000 0.502 90 G N 2.232 111.067 108.800 0.059 0.000 2.182 90 G HA2 -0.319 3.645 3.960 0.006 0.000 0.248 90 G HA3 -0.319 3.645 3.960 0.006 0.000 0.248 90 G C 0.105 175.058 174.900 0.089 0.000 1.042 90 G CA 0.291 45.425 45.100 0.055 0.000 0.775 90 G HN 0.180 nan 8.290 nan 0.000 0.501 91 R N 0.810 121.393 120.500 0.138 0.000 2.443 91 R HA 0.391 4.734 4.340 0.006 0.000 0.287 91 R C -2.333 174.079 176.300 0.185 0.000 1.425 91 R CA -1.856 54.363 56.100 0.199 0.000 1.300 91 R CB 1.440 31.923 30.300 0.305 0.000 1.129 91 R HN 0.160 nan 8.270 nan 0.000 0.577 92 P HA -0.032 nan 4.420 nan 0.000 0.264 92 P C -0.296 176.993 177.300 -0.018 0.000 1.183 92 P CA 0.372 63.497 63.100 0.042 0.000 0.763 92 P CB 0.871 32.594 31.700 0.038 0.000 0.807 93 I N 2.337 122.808 120.570 -0.166 0.000 2.301 93 I HA 0.150 4.323 4.170 0.006 0.000 0.292 93 I C 0.930 176.943 176.117 -0.173 0.000 1.046 93 I CA -0.369 60.629 61.300 -0.504 0.000 1.282 93 I CB 0.563 38.254 38.000 -0.515 0.000 1.409 93 I HN 0.274 nan 8.210 nan 0.000 0.484 94 E N 4.405 124.579 120.200 -0.043 0.000 2.174 94 E HA 0.171 4.524 4.350 0.006 0.000 0.282 94 E C 0.815 177.445 176.600 0.051 0.000 0.992 94 E CA -0.056 56.366 56.400 0.037 0.000 0.803 94 E CB 1.653 31.426 29.700 0.121 0.000 1.090 94 E HN 0.487 nan 8.360 nan 0.000 0.396 95 S N 3.800 119.474 115.700 -0.043 0.000 2.382 95 S HA -0.139 4.335 4.470 0.006 0.000 0.228 95 S C 1.503 176.197 174.600 0.157 0.000 1.027 95 S CA 1.060 59.296 58.200 0.060 0.000 0.991 95 S CB -0.113 63.018 63.200 -0.116 0.000 0.823 95 S HN 0.590 nan 8.310 nan 0.000 0.469 96 L N 1.173 122.449 121.223 0.089 0.000 2.141 96 L HA 0.038 4.382 4.340 0.006 0.000 0.209 96 L C 2.421 179.370 176.870 0.130 0.000 1.094 96 L CA 1.112 56.016 54.840 0.108 0.000 0.763 96 L CB -0.906 41.187 42.059 0.056 0.000 0.908 96 L HN 0.198 nan 8.230 nan 0.000 0.437 97 V N -1.036 118.961 119.914 0.137 0.000 2.379 97 V HA -0.282 3.841 4.120 0.006 0.000 0.245 97 V C 2.449 178.645 176.094 0.170 0.000 1.044 97 V CA 1.603 63.982 62.300 0.132 0.000 1.036 97 V CB -0.417 31.497 31.823 0.152 0.000 0.664 97 V HN 0.361 nan 8.190 nan 0.000 0.453 98 M N -0.258 119.451 119.600 0.182 0.000 2.080 98 M HA -0.180 4.303 4.480 0.006 0.000 0.260 98 M C 2.441 178.973 176.300 0.386 0.000 1.068 98 M CA 2.107 57.472 55.300 0.108 0.000 1.109 98 M CB -0.568 31.731 32.600 -0.502 0.000 1.342 98 M HN 0.274 nan 8.290 nan 0.000 0.405 99 S N 0.452 116.449 115.700 0.494 0.000 2.368 99 S HA -0.053 4.420 4.470 0.006 0.000 0.224 99 S C 2.123 176.868 174.600 0.242 0.000 1.029 99 S CA 1.233 59.724 58.200 0.485 0.000 0.988 99 S CB -0.396 63.036 63.200 0.386 0.000 0.838 99 S HN 0.550 nan 8.310 nan 0.000 0.462 100 A N 1.497 124.415 122.820 0.164 0.000 1.933 100 A HA 0.033 4.357 4.320 0.006 0.000 0.218 100 A C 2.312 179.919 177.584 0.039 0.000 1.175 100 A CA 1.771 53.856 52.037 0.080 0.000 0.628 100 A CB -1.397 17.638 19.000 0.059 0.000 0.814 100 A HN 0.520 nan 8.150 nan 0.000 0.444 101 G N -0.273 108.567 108.800 0.067 0.000 2.418 101 G HA2 -0.149 3.814 3.960 0.006 0.000 0.217 101 G HA3 -0.149 3.814 3.960 0.006 0.000 0.217 101 G C 1.468 176.155 174.900 -0.356 0.000 1.158 101 G CA 1.209 46.280 45.100 -0.048 0.000 0.771 101 G HN 0.476 nan 8.290 nan 0.000 0.545 102 L N 0.737 121.801 121.223 -0.265 0.000 2.046 102 L HA 0.044 4.388 4.340 0.006 0.000 0.208 102 L C 2.809 179.588 176.870 -0.152 0.000 1.077 102 L CA 1.492 56.156 54.840 -0.294 0.000 0.747 102 L CB -0.418 41.706 42.059 0.109 0.000 0.896 102 L HN 0.021 nan 8.230 nan 0.000 0.432 103 R N 0.168 120.634 120.500 -0.057 0.000 2.105 103 R HA -0.063 4.281 4.340 0.006 0.000 0.239 103 R C 2.220 178.486 176.300 -0.057 0.000 1.135 103 R CA 1.366 57.442 56.100 -0.041 0.000 0.967 103 R CB -1.604 28.690 30.300 -0.011 0.000 0.861 103 R HN 0.522 nan 8.270 nan 0.000 0.442 104 A N 1.415 124.191 122.820 -0.074 0.000 1.877 104 A HA -0.104 4.219 4.320 0.006 0.000 0.216 104 A C 2.439 179.978 177.584 -0.075 0.000 1.186 104 A CA 1.168 53.166 52.037 -0.064 0.000 0.620 104 A CB -0.618 18.342 19.000 -0.066 0.000 0.822 104 A HN 0.195 nan 8.150 nan 0.000 0.443 105 L N -0.861 120.283 121.223 -0.132 0.000 2.083 105 L HA -0.205 4.138 4.340 0.006 0.000 0.209 105 L C 2.487 179.327 176.870 -0.050 0.000 1.083 105 L CA 1.626 56.405 54.840 -0.102 0.000 0.752 105 L CB -0.571 41.382 42.059 -0.177 0.000 0.899 105 L HN 0.477 nan 8.230 nan 0.000 0.433 106 E N -0.342 119.824 120.200 -0.057 0.000 2.333 106 E HA -0.236 4.118 4.350 0.006 0.000 0.198 106 E C 2.105 178.700 176.600 -0.009 0.000 1.007 106 E CA 0.639 57.023 56.400 -0.027 0.000 0.845 106 E CB 0.040 29.719 29.700 -0.036 0.000 0.766 106 E HN 0.570 nan 8.360 nan 0.000 0.507 107 Q N -0.103 119.689 119.800 -0.012 0.000 2.230 107 Q HA -0.166 4.178 4.340 0.006 0.000 0.202 107 Q C 1.869 177.876 176.000 0.011 0.000 0.963 107 Q CA 1.196 56.999 55.803 -0.001 0.000 0.866 107 Q CB 0.112 28.848 28.738 -0.004 0.000 0.931 107 Q HN 0.435 nan 8.270 nan 0.000 0.452 108 Q N -1.244 118.564 119.800 0.014 0.000 2.322 108 Q HA 0.402 4.745 4.340 0.006 0.000 0.250 108 Q C 0.204 176.234 176.000 0.049 0.000 0.853 108 Q CA 0.077 55.897 55.803 0.028 0.000 0.951 108 Q CB 0.778 29.530 28.738 0.023 0.000 1.114 108 Q HN 0.072 nan 8.270 nan 0.000 0.523 109 A N 2.022 124.876 122.820 0.056 0.000 2.337 109 A HA 0.450 4.774 4.320 0.006 0.000 0.331 109 A C -0.698 176.956 177.584 0.116 0.000 1.137 109 A CA -0.364 51.732 52.037 0.098 0.000 0.807 109 A CB 1.058 20.123 19.000 0.109 0.000 1.250 109 A HN 0.274 nan 8.150 nan 0.000 0.468 110 D N -1.188 119.325 120.400 0.188 0.000 2.398 110 D HA 0.087 4.731 4.640 0.006 0.000 0.210 110 D C -0.434 176.026 176.300 0.267 0.000 1.094 110 D CA 0.034 54.162 54.000 0.213 0.000 0.839 110 D CB 0.049 41.008 40.800 0.264 0.000 0.963 110 D HN 0.438 nan 8.370 nan 0.000 0.506 111 W N 0.954 122.270 121.300 0.026 0.000 2.802 111 W HA 0.515 5.178 4.660 0.005 0.000 0.331 111 W C -1.895 174.624 176.519 0.000 0.000 1.021 111 W CA -0.699 56.595 57.345 -0.085 0.000 1.259 111 W CB 1.561 30.866 29.460 -0.257 0.000 1.323 111 W HN -0.297 nan 8.180 nan 0.000 0.432 112 V N 7.308 127.165 119.914 -0.095 0.000 2.487 112 V HA 0.465 4.588 4.120 0.006 0.000 0.298 112 V C -0.597 175.429 176.094 -0.115 0.000 1.028 112 V CA -1.038 61.259 62.300 -0.004 0.000 0.860 112 V CB 1.634 33.444 31.823 -0.021 0.000 0.991 112 V HN 0.487 nan 8.190 nan 0.000 0.427 113 L N 5.840 127.107 121.223 0.073 0.000 2.296 113 L HA 0.733 5.076 4.340 0.006 0.000 0.286 113 L C -0.919 176.051 176.870 0.165 0.000 1.023 113 L CA -0.371 54.518 54.840 0.082 0.000 0.812 113 L CB 1.630 43.809 42.059 0.200 0.000 1.223 113 L HN 0.472 nan 8.230 nan 0.000 0.421 114 V N 4.771 124.794 119.914 0.181 0.000 2.370 114 V HA 0.371 4.495 4.120 0.006 0.000 0.283 114 V C -0.148 175.928 176.094 -0.031 0.000 1.023 114 V CA -0.574 61.884 62.300 0.263 0.000 0.857 114 V CB 1.478 33.642 31.823 0.569 0.000 0.985 114 V HN 0.762 nan 8.190 nan 0.000 0.443 115 E N 3.154 123.288 120.200 -0.110 0.000 2.156 115 E HA 0.595 4.949 4.350 0.006 0.000 0.279 115 E C 0.392 176.753 176.600 -0.398 0.000 0.965 115 E CA -0.357 55.854 56.400 -0.314 0.000 0.789 115 E CB 1.704 31.310 29.700 -0.158 0.000 1.098 115 E HN 0.808 nan 8.360 nan 0.000 0.397 116 G N 2.292 110.635 108.800 -0.762 0.000 2.508 116 G HA2 0.526 4.490 3.960 0.006 0.000 0.278 116 G HA3 0.526 4.490 3.960 0.006 0.000 0.278 116 G C -0.852 173.761 174.900 -0.479 0.000 1.389 116 G CA -0.136 44.487 45.100 -0.794 0.000 1.050 116 G HN 0.593 nan 8.290 nan 0.000 0.522 117 A N -1.642 120.880 122.820 -0.497 0.000 2.342 117 A HA 0.791 5.115 4.320 0.006 0.000 0.323 117 A C 0.877 178.412 177.584 -0.081 0.000 1.125 117 A CA 0.711 52.687 52.037 -0.102 0.000 0.785 117 A CB 0.645 19.728 19.000 0.138 0.000 1.221 117 A HN 2.555 nan 8.150 nan 0.000 0.463 118 G N 1.472 110.252 108.800 -0.034 0.000 2.574 118 G HA2 0.170 4.133 3.960 0.006 0.000 0.286 118 G HA3 0.170 4.133 3.960 0.006 0.000 0.286 118 G C 0.782 175.676 174.900 -0.011 0.000 1.212 118 G CA 0.408 45.506 45.100 -0.004 0.000 0.979 118 G HN 2.027 nan 8.290 nan 0.000 0.557 119 G N -2.475 106.343 108.800 0.030 0.000 2.736 119 G HA2 0.448 4.411 3.960 0.006 0.000 0.229 119 G HA3 0.448 4.411 3.960 0.006 0.000 0.229 119 G C 0.865 175.841 174.900 0.127 0.000 1.380 119 G CA 0.630 45.775 45.100 0.075 0.000 1.040 119 G HN 0.920 nan 8.290 nan 0.000 0.568 120 W N -0.644 120.633 121.300 -0.038 0.000 2.355 120 W HA -0.039 4.624 4.660 0.005 0.000 0.309 120 W C 1.048 177.521 176.519 -0.078 0.000 1.206 120 W CA 0.788 58.064 57.345 -0.115 0.000 1.284 120 W CB -0.071 29.200 29.460 -0.316 0.000 1.145 120 W HN 0.209 nan 8.180 nan 0.000 0.502 121 F N 1.535 121.498 119.950 0.022 0.000 2.663 121 F HA 0.128 4.658 4.527 0.005 0.000 0.299 121 F C 0.718 176.470 175.800 -0.080 0.000 1.143 121 F CA 0.288 58.238 58.000 -0.084 0.000 1.387 121 F CB -0.906 38.117 39.000 0.038 0.000 1.019 121 F HN -0.440 nan 8.300 nan 0.000 0.523 122 T N 3.425 118.046 114.554 0.112 0.000 2.793 122 T HA 0.055 4.409 4.350 0.006 0.000 0.289 122 T C -2.326 172.377 174.700 0.005 0.000 0.956 122 T CA -0.801 61.351 62.100 0.086 0.000 1.177 122 T CB 0.275 69.225 68.868 0.137 0.000 0.897 122 T HN -0.092 nan 8.240 nan 0.000 0.533 123 P HA 0.212 nan 4.420 nan 0.000 0.271 123 P C 0.293 177.487 177.300 -0.176 0.000 1.216 123 P CA -0.154 62.792 63.100 -0.257 0.000 0.771 123 P CB 0.625 31.949 31.700 -0.627 0.000 0.864 124 L N 1.061 122.126 121.223 -0.263 0.000 2.575 124 L HA 0.168 4.511 4.340 0.006 0.000 0.228 124 L C 1.105 177.944 176.870 -0.051 0.000 1.075 124 L CA 0.491 55.185 54.840 -0.242 0.000 0.867 124 L CB 0.128 41.849 42.059 -0.563 0.000 1.097 124 L HN 0.474 nan 8.230 nan 0.000 0.485 125 S N -2.914 112.793 115.700 0.012 0.000 2.819 125 S HA 0.274 4.748 4.470 0.006 0.000 0.299 125 S C -0.264 174.362 174.600 0.044 0.000 1.192 125 S CA -0.651 57.598 58.200 0.082 0.000 0.847 125 S CB 1.202 64.481 63.200 0.132 0.000 1.224 125 S HN -0.091 nan 8.310 nan 0.000 0.537 126 D N 1.052 121.488 120.400 0.059 0.000 2.363 126 D HA 0.123 4.767 4.640 0.006 0.000 0.220 126 D C 1.341 177.647 176.300 0.009 0.000 0.994 126 D CA 1.614 55.628 54.000 0.024 0.000 0.890 126 D CB 0.008 40.832 40.800 0.040 0.000 0.906 126 D HN 0.748 nan 8.370 nan 0.000 0.530 127 T N -3.066 111.518 114.554 0.049 0.000 3.111 127 T HA 0.220 4.574 4.350 0.006 0.000 0.284 127 T C -0.142 174.648 174.700 0.149 0.000 0.983 127 T CA -0.663 61.474 62.100 0.060 0.000 0.900 127 T CB -0.159 68.734 68.868 0.042 0.000 1.132 127 T HN -0.070 nan 8.240 nan 0.000 0.531 128 F N 2.846 122.757 119.950 -0.065 0.000 2.574 128 F HA 0.657 5.188 4.527 0.007 0.000 0.313 128 F C -0.583 175.169 175.800 -0.080 0.000 1.130 128 F CA -0.893 57.070 58.000 -0.061 0.000 0.936 128 F CB 1.940 40.900 39.000 -0.067 0.000 1.219 128 F HN 0.207 nan 8.300 nan 0.000 0.445 129 T N 1.943 116.275 114.554 -0.371 0.000 2.942 129 T HA 0.365 4.718 4.350 0.006 0.000 0.289 129 T C 0.699 175.027 174.700 -0.620 0.000 1.044 129 T CA -0.396 61.460 62.100 -0.406 0.000 1.023 129 T CB 1.116 69.930 68.868 -0.089 0.000 1.123 129 T HN 0.469 nan 8.240 nan 0.000 0.512 130 F N 1.374 121.013 119.950 -0.517 0.000 2.161 130 F HA 0.036 4.567 4.527 0.006 0.000 0.300 130 F C 2.781 178.268 175.800 -0.522 0.000 1.089 130 F CA 1.707 59.436 58.000 -0.452 0.000 1.282 130 F CB -0.969 37.855 39.000 -0.292 0.000 1.010 130 F HN 0.825 nan 8.300 nan 0.000 0.485 131 A N -0.300 122.229 122.820 -0.486 0.000 1.940 131 A HA -0.215 4.109 4.320 0.006 0.000 0.219 131 A C 2.060 179.464 177.584 -0.300 0.000 1.176 131 A CA 2.040 53.572 52.037 -0.841 0.000 0.631 131 A CB -0.847 17.607 19.000 -0.909 0.000 0.814 131 A HN 0.358 nan 8.150 nan 0.000 0.446 132 D N -1.599 118.732 120.400 -0.115 0.000 2.117 132 D HA -0.173 4.471 4.640 0.006 0.000 0.197 132 D C 1.598 177.992 176.300 0.157 0.000 0.987 132 D CA 1.322 55.369 54.000 0.078 0.000 0.829 132 D CB -0.397 40.546 40.800 0.239 0.000 0.961 132 D HN 0.785 nan 8.370 nan 0.000 0.460 133 W N 1.619 122.910 121.300 -0.016 0.000 2.381 133 W HA -0.153 4.511 4.660 0.006 0.000 0.301 133 W C 2.074 178.562 176.519 -0.052 0.000 1.205 133 W CA 0.923 58.303 57.345 0.058 0.000 1.285 133 W CB -0.332 29.132 29.460 0.006 0.000 1.133 133 W HN -0.264 nan 8.180 nan 0.000 0.521 134 V N 0.576 120.368 119.914 -0.203 0.000 2.343 134 V HA -0.339 3.785 4.120 0.006 0.000 0.247 134 V C 2.232 178.157 176.094 -0.281 0.000 1.051 134 V CA 2.503 64.536 62.300 -0.445 0.000 1.036 134 V CB -1.428 30.024 31.823 -0.617 0.000 0.654 134 V HN 0.213 nan 8.190 nan 0.000 0.451 135 T N -0.682 113.791 114.554 -0.135 0.000 2.746 135 T HA -0.277 4.076 4.350 0.006 0.000 0.267 135 T C 1.902 176.542 174.700 -0.101 0.000 1.039 135 T CA 1.765 63.835 62.100 -0.050 0.000 1.142 135 T CB -0.277 68.609 68.868 0.031 0.000 0.866 135 T HN 0.517 nan 8.240 nan 0.000 0.444 136 Q N 0.581 120.304 119.800 -0.128 0.000 2.096 136 Q HA -0.174 4.169 4.340 0.006 0.000 0.204 136 Q C 1.854 177.714 176.000 -0.234 0.000 0.982 136 Q CA 1.293 57.012 55.803 -0.140 0.000 0.850 136 Q CB -0.023 28.655 28.738 -0.099 0.000 0.901 136 Q HN 0.412 nan 8.270 nan 0.000 0.422 137 E N 0.255 120.203 120.200 -0.420 0.000 2.482 137 E HA -0.067 4.287 4.350 0.006 0.000 0.196 137 E C 0.047 176.487 176.600 -0.266 0.000 1.047 137 E CA 0.169 56.316 56.400 -0.421 0.000 0.869 137 E CB 0.246 29.505 29.700 -0.735 0.000 0.836 137 E HN 0.337 nan 8.360 nan 0.000 0.520 138 Q N -0.229 119.451 119.800 -0.200 0.000 2.453 138 Q HA -0.212 4.131 4.340 0.006 0.000 0.294 138 Q C -0.338 175.588 176.000 -0.123 0.000 1.295 138 Q CA 0.620 56.349 55.803 -0.124 0.000 0.853 138 Q CB -2.330 26.351 28.738 -0.096 0.000 1.193 138 Q HN 0.352 nan 8.270 nan 0.000 0.461 139 L N 2.119 123.256 121.223 -0.144 0.000 2.367 139 L HA 0.258 4.601 4.340 0.006 0.000 0.275 139 L C -1.351 175.516 176.870 -0.003 0.000 1.129 139 L CA -1.564 53.221 54.840 -0.092 0.000 0.839 139 L CB 0.297 42.313 42.059 -0.071 0.000 1.133 139 L HN -0.058 nan 8.230 nan 0.000 0.453 140 P HA 0.111 nan 4.420 nan 0.000 0.271 140 P C -0.856 176.565 177.300 0.200 0.000 1.218 140 P CA -0.207 62.941 63.100 0.080 0.000 0.780 140 P CB 1.324 33.061 31.700 0.062 0.000 0.901 141 V N 4.332 124.363 119.914 0.195 0.000 2.513 141 V HA 0.394 4.518 4.120 0.006 0.000 0.299 141 V C 0.546 176.746 176.094 0.177 0.000 1.035 141 V CA -0.663 61.787 62.300 0.251 0.000 0.889 141 V CB 1.568 33.509 31.823 0.197 0.000 0.988 141 V HN 0.404 nan 8.190 nan 0.000 0.440 142 I N 4.948 125.616 120.570 0.163 0.000 2.378 142 I HA 0.382 4.556 4.170 0.006 0.000 0.291 142 I C -0.740 175.434 176.117 0.094 0.000 0.992 142 I CA -0.657 60.701 61.300 0.098 0.000 1.154 142 I CB 1.780 39.804 38.000 0.039 0.000 1.315 142 I HN 0.423 nan 8.210 nan 0.000 0.448 143 L N 8.670 129.963 121.223 0.116 0.000 2.264 143 L HA 0.478 4.822 4.340 0.006 0.000 0.289 143 L C -0.618 176.345 176.870 0.155 0.000 1.044 143 L CA -0.190 54.715 54.840 0.108 0.000 0.807 143 L CB 1.368 43.467 42.059 0.067 0.000 1.192 143 L HN 0.278 nan 8.230 nan 0.000 0.425 144 V N 6.178 126.156 119.914 0.108 0.000 2.407 144 V HA 0.401 4.524 4.120 0.006 0.000 0.278 144 V C -0.216 175.964 176.094 0.144 0.000 1.037 144 V CA -0.589 61.787 62.300 0.127 0.000 0.900 144 V CB 1.549 33.413 31.823 0.067 0.000 0.983 144 V HN 0.534 nan 8.190 nan 0.000 0.459 145 V N 4.318 124.364 119.914 0.219 0.000 2.334 145 V HA 0.528 4.651 4.120 0.006 0.000 0.281 145 V C 0.821 177.024 176.094 0.182 0.000 1.016 145 V CA -0.507 61.912 62.300 0.198 0.000 0.832 145 V CB 1.476 33.445 31.823 0.245 0.000 0.999 145 V HN 0.953 nan 8.190 nan 0.000 0.439 146 G N 3.856 112.737 108.800 0.134 0.000 2.358 146 G HA2 0.401 4.365 3.960 0.006 0.000 0.273 146 G HA3 0.401 4.365 3.960 0.006 0.000 0.273 146 G C -0.249 174.724 174.900 0.122 0.000 1.215 146 G CA -0.220 44.951 45.100 0.118 0.000 0.910 146 G HN 0.559 nan 8.290 nan 0.000 0.467 147 V N 3.939 123.929 119.914 0.127 0.000 2.387 147 V HA 0.370 4.494 4.120 0.006 0.000 0.260 147 V C 0.397 176.493 176.094 0.004 0.000 1.054 147 V CA 0.152 62.515 62.300 0.106 0.000 0.967 147 V CB -0.472 31.444 31.823 0.155 0.000 1.036 147 V HN 0.989 nan 8.190 nan 0.000 0.481 148 K N 3.796 124.163 120.400 -0.056 0.000 2.579 148 K HA 0.651 4.974 4.320 0.006 0.000 0.284 148 K C -1.247 175.249 176.600 -0.174 0.000 0.990 148 K CA -1.198 55.012 56.287 -0.129 0.000 0.880 148 K CB 1.551 34.032 32.500 -0.031 0.000 1.488 148 K HN 0.257 nan 8.250 nan 0.000 0.425 149 L N 1.358 122.466 121.223 -0.192 0.000 2.455 149 L HA 0.325 4.668 4.340 0.006 0.000 0.272 149 L C 1.051 177.926 176.870 0.008 0.000 1.174 149 L CA 2.274 57.061 54.840 -0.088 0.000 0.869 149 L CB 0.318 42.333 42.059 -0.074 0.000 1.130 149 L HN 1.024 nan 8.230 nan 0.000 0.474 150 G N 2.008 110.841 108.800 0.055 0.000 2.213 150 G HA2 -0.337 3.627 3.960 0.006 0.000 0.226 150 G HA3 -0.337 3.627 3.960 0.006 0.000 0.226 150 G C 1.004 175.837 174.900 -0.112 0.000 0.992 150 G CA 0.475 45.528 45.100 -0.077 0.000 0.632 150 G HN 1.139 nan 8.290 nan 0.000 0.511 151 C N 0.365 119.708 119.300 0.072 0.000 2.446 151 C HA 0.459 4.922 4.460 0.006 0.000 0.279 151 C C 2.563 177.575 174.990 0.037 0.000 1.366 151 C CA 1.010 60.088 59.018 0.100 0.000 1.763 151 C CB -1.314 26.516 27.740 0.150 0.000 1.929 151 C HN 0.508 nan 8.230 nan 0.000 0.509 152 I N 2.375 122.951 120.570 0.010 0.000 2.179 152 I HA -0.175 3.998 4.170 0.006 0.000 0.242 152 I C 2.777 178.831 176.117 -0.105 0.000 1.088 152 I CA 2.335 63.572 61.300 -0.106 0.000 1.357 152 I CB -0.758 37.127 38.000 -0.191 0.000 1.051 152 I HN 0.452 nan 8.210 nan 0.000 0.409 153 N N 0.765 119.395 118.700 -0.116 0.000 2.084 153 N HA -0.232 4.511 4.740 0.006 0.000 0.190 153 N C 1.919 177.406 175.510 -0.038 0.000 1.030 153 N CA 1.856 54.839 53.050 -0.111 0.000 0.849 153 N CB -0.296 38.091 38.487 -0.167 0.000 1.012 153 N HN 0.414 nan 8.380 nan 0.000 0.423 154 H N -1.142 117.921 119.070 -0.012 0.000 2.423 154 H HA 0.087 4.646 4.556 0.005 0.000 0.297 154 H C 1.865 177.164 175.328 -0.048 0.000 1.075 154 H CA 0.838 56.881 56.048 -0.009 0.000 1.342 154 H CB 0.048 29.820 29.762 0.016 0.000 1.395 154 H HN 0.407 nan 8.280 nan 0.000 0.530 155 A N 0.882 123.715 122.820 0.022 0.000 1.929 155 A HA -0.123 4.201 4.320 0.006 0.000 0.216 155 A C 2.293 179.798 177.584 -0.132 0.000 1.176 155 A CA 1.041 53.024 52.037 -0.090 0.000 0.628 155 A CB -0.246 18.637 19.000 -0.195 0.000 0.816 155 A HN 0.241 nan 8.150 nan 0.000 0.444 156 M N -0.613 118.916 119.600 -0.117 0.000 2.200 156 M HA -0.027 4.457 4.480 0.006 0.000 0.265 156 M C 2.164 178.408 176.300 -0.095 0.000 1.066 156 M CA 1.092 56.318 55.300 -0.123 0.000 1.127 156 M CB -0.857 31.677 32.600 -0.109 0.000 1.379 156 M HN 0.406 nan 8.290 nan 0.000 0.420 157 L N -0.503 120.696 121.223 -0.039 0.000 1.989 157 L HA -0.234 4.110 4.340 0.006 0.000 0.211 157 L C 2.483 179.312 176.870 -0.068 0.000 1.071 157 L CA 1.547 56.383 54.840 -0.006 0.000 0.749 157 L CB -1.061 41.044 42.059 0.076 0.000 0.890 157 L HN 0.295 nan 8.230 nan 0.000 0.431 158 T N -0.271 114.225 114.554 -0.097 0.000 2.708 158 T HA -0.155 4.198 4.350 0.006 0.000 0.266 158 T C 1.997 176.492 174.700 -0.342 0.000 1.037 158 T CA 1.230 63.195 62.100 -0.224 0.000 1.146 158 T CB -0.310 68.468 68.868 -0.149 0.000 0.865 158 T HN 0.441 nan 8.240 nan 0.000 0.435 159 A N 1.524 124.186 122.820 -0.263 0.000 1.908 159 A HA -0.214 4.110 4.320 0.006 0.000 0.218 159 A C 2.309 179.708 177.584 -0.308 0.000 1.181 159 A CA 1.663 53.536 52.037 -0.273 0.000 0.627 159 A CB -0.675 18.192 19.000 -0.222 0.000 0.818 159 A HN 0.547 nan 8.150 nan 0.000 0.445 160 Q N -0.812 118.815 119.800 -0.288 0.000 2.119 160 Q HA -0.076 4.267 4.340 0.006 0.000 0.201 160 Q C 2.182 177.875 176.000 -0.512 0.000 0.972 160 Q CA 1.408 56.967 55.803 -0.408 0.000 0.847 160 Q CB -0.279 28.286 28.738 -0.289 0.000 0.903 160 Q HN 0.492 nan 8.270 nan 0.000 0.433 161 V N 1.132 120.872 119.914 -0.291 0.000 2.343 161 V HA -0.259 3.864 4.120 0.006 0.000 0.247 161 V C 2.132 178.054 176.094 -0.287 0.000 1.051 161 V CA 1.496 63.702 62.300 -0.157 0.000 1.036 161 V CB -0.362 31.382 31.823 -0.131 0.000 0.654 161 V HN 0.331 nan 8.190 nan 0.000 0.451 162 I N -0.541 119.692 120.570 -0.562 0.000 2.179 162 I HA -0.325 3.848 4.170 0.006 0.000 0.242 162 I C 2.669 178.633 176.117 -0.254 0.000 1.088 162 I CA 1.718 62.678 61.300 -0.566 0.000 1.357 162 I CB -0.367 37.193 38.000 -0.734 0.000 1.051 162 I HN 0.367 nan 8.210 nan 0.000 0.409 163 Q N -0.267 119.373 119.800 -0.265 0.000 2.084 163 Q HA -0.235 4.108 4.340 0.006 0.000 0.202 163 Q C 2.089 178.035 176.000 -0.091 0.000 0.978 163 Q CA 1.661 57.356 55.803 -0.179 0.000 0.844 163 Q CB -0.271 28.335 28.738 -0.220 0.000 0.898 163 Q HN 0.658 nan 8.270 nan 0.000 0.426 164 H N -0.448 118.596 119.070 -0.043 0.000 2.456 164 H HA -0.031 4.528 4.556 0.006 0.000 0.296 164 H C 1.646 176.988 175.328 0.022 0.000 1.079 164 H CA 0.545 56.592 56.048 -0.002 0.000 1.322 164 H CB 0.136 29.910 29.762 0.020 0.000 1.388 164 H HN 0.261 nan 8.280 nan 0.000 0.538 165 A N 0.394 123.292 122.820 0.131 0.000 2.238 165 A HA 0.248 4.572 4.320 0.006 0.000 0.208 165 A C 1.910 179.541 177.584 0.080 0.000 1.177 165 A CA 0.733 52.847 52.037 0.129 0.000 0.804 165 A CB -0.483 18.622 19.000 0.175 0.000 0.823 165 A HN 0.537 nan 8.150 nan 0.000 0.482 166 G N -1.199 107.632 108.800 0.051 0.000 2.147 166 G HA2 -0.215 3.749 3.960 0.006 0.000 0.244 166 G HA3 -0.215 3.749 3.960 0.006 0.000 0.244 166 G C -0.004 174.905 174.900 0.014 0.000 1.005 166 G CA 0.454 45.572 45.100 0.030 0.000 0.713 166 G HN 0.456 nan 8.290 nan 0.000 0.515 167 L N 0.399 121.625 121.223 0.004 0.000 2.360 167 L HA 0.563 4.907 4.340 0.006 0.000 0.271 167 L C 0.829 177.688 176.870 -0.019 0.000 1.057 167 L CA -0.870 53.970 54.840 -0.000 0.000 0.803 167 L CB 1.498 43.571 42.059 0.023 0.000 1.207 167 L HN 0.091 nan 8.230 nan 0.000 0.445 168 T N 2.762 117.314 114.554 -0.003 0.000 2.794 168 T HA 0.262 4.616 4.350 0.006 0.000 0.296 168 T C -0.246 174.460 174.700 0.009 0.000 0.949 168 T CA -0.287 61.815 62.100 0.004 0.000 1.101 168 T CB 0.874 69.756 68.868 0.023 0.000 0.905 168 T HN 0.179 nan 8.240 nan 0.000 0.516 169 L N 4.092 125.310 121.223 -0.009 0.000 2.268 169 L HA 0.528 4.871 4.340 0.006 0.000 0.289 169 L C 1.175 178.075 176.870 0.050 0.000 1.064 169 L CA -0.153 54.687 54.840 -0.000 0.000 0.824 169 L CB -0.042 41.988 42.059 -0.048 0.000 1.202 169 L HN 0.781 nan 8.230 nan 0.000 0.433 170 A N 3.706 126.579 122.820 0.089 0.000 1.969 170 A HA 0.507 4.830 4.320 0.006 0.000 0.218 170 A C 1.051 178.686 177.584 0.084 0.000 1.169 170 A CA 1.139 53.239 52.037 0.106 0.000 0.635 170 A CB -0.549 18.552 19.000 0.169 0.000 0.810 170 A HN 0.922 nan 8.150 nan 0.000 0.445 171 G N -2.965 105.896 108.800 0.102 0.000 2.322 171 G HA2 0.423 4.387 3.960 0.006 0.000 0.295 171 G HA3 0.423 4.387 3.960 0.006 0.000 0.295 171 G C -1.259 173.772 174.900 0.219 0.000 1.369 171 G CA -0.247 44.930 45.100 0.129 0.000 0.821 171 G HN 0.900 nan 8.290 nan 0.000 0.536 172 W N -0.395 120.898 121.300 -0.012 0.000 3.031 172 W HA 0.780 5.443 4.660 0.005 0.000 0.337 172 W C -1.775 174.744 176.519 0.000 0.000 1.187 172 W CA -1.510 55.829 57.345 -0.009 0.000 1.166 172 W CB 1.187 30.640 29.460 -0.012 0.000 1.437 172 W HN 0.579 nan 8.180 nan 0.000 0.551 173 V N 2.471 122.439 119.914 0.091 0.000 2.487 173 V HA 0.612 4.736 4.120 0.006 0.000 0.298 173 V C 0.186 176.303 176.094 0.038 0.000 1.028 173 V CA -0.830 61.415 62.300 -0.091 0.000 0.860 173 V CB 0.994 32.809 31.823 -0.015 0.000 0.991 173 V HN 0.736 nan 8.190 nan 0.000 0.427 174 A N 3.872 126.614 122.820 -0.131 0.000 2.276 174 A HA 0.650 4.973 4.320 0.006 0.000 0.300 174 A C -0.115 177.511 177.584 0.070 0.000 1.235 174 A CA -0.245 51.851 52.037 0.099 0.000 0.867 174 A CB 0.052 19.084 19.000 0.053 0.000 1.137 174 A HN 0.772 nan 8.150 nan 0.000 0.527 175 N N 2.119 120.889 118.700 0.117 0.000 2.446 175 N HA 0.281 5.025 4.740 0.006 0.000 0.265 175 N C -1.549 174.024 175.510 0.105 0.000 0.975 175 N CA -0.508 52.589 53.050 0.079 0.000 0.928 175 N CB 1.169 39.700 38.487 0.074 0.000 1.160 175 N HN 0.468 nan 8.380 nan 0.000 0.495 176 D N 3.169 123.626 120.400 0.096 0.000 2.435 176 D HA 0.030 4.674 4.640 0.006 0.000 0.230 176 D C 1.534 177.942 176.300 0.181 0.000 1.215 176 D CA -0.102 53.977 54.000 0.130 0.000 0.947 176 D CB 0.731 41.595 40.800 0.106 0.000 1.048 176 D HN 0.447 nan 8.370 nan 0.000 0.512 177 V N 0.681 120.684 119.914 0.148 0.000 3.041 177 V HA 0.004 4.128 4.120 0.006 0.000 0.260 177 V C 0.935 177.132 176.094 0.171 0.000 1.105 177 V CA 0.760 63.165 62.300 0.175 0.000 1.125 177 V CB -0.810 31.077 31.823 0.106 0.000 0.730 177 V HN 0.437 nan 8.190 nan 0.000 0.479 178 T N -3.216 111.339 114.554 0.002 0.000 2.930 178 T HA 0.681 5.034 4.350 0.006 0.000 0.290 178 T C -3.024 171.316 174.700 -0.601 0.000 1.052 178 T CA -2.288 59.632 62.100 -0.299 0.000 1.017 178 T CB 1.656 70.389 68.868 -0.224 0.000 1.137 178 T HN 0.100 nan 8.240 nan 0.000 0.511 179 P HA 0.192 nan 4.420 nan 0.000 0.269 179 P C -2.461 174.600 177.300 -0.398 0.000 1.205 179 P CA -0.742 61.829 63.100 -0.881 0.000 0.780 179 P CB -0.954 30.163 31.700 -0.971 0.000 0.858 180 P HA 0.066 nan 4.420 nan 0.000 0.258 180 P C 0.286 177.488 177.300 -0.163 0.000 1.172 180 P CA 0.984 63.955 63.100 -0.214 0.000 0.762 180 P CB 0.032 31.635 31.700 -0.162 0.000 0.764 181 G N 2.299 111.030 108.800 -0.115 0.000 2.597 181 G HA2 0.258 4.221 3.960 0.006 0.000 0.317 181 G HA3 0.258 4.221 3.960 0.006 0.000 0.317 181 G C 0.624 175.509 174.900 -0.025 0.000 1.230 181 G CA -0.633 44.418 45.100 -0.081 0.000 0.996 181 G HN 0.378 nan 8.290 nan 0.000 0.490 182 K N -0.711 119.676 120.400 -0.022 0.000 2.057 182 K HA -0.039 4.285 4.320 0.006 0.000 0.207 182 K C 1.140 177.766 176.600 0.044 0.000 1.049 182 K CA 0.877 57.168 56.287 0.007 0.000 0.931 182 K CB 0.036 32.536 32.500 -0.002 0.000 0.714 182 K HN 0.196 nan 8.250 nan 0.000 0.440 183 R N 0.248 120.779 120.500 0.052 0.000 2.893 183 R HA 0.038 4.381 4.340 0.006 0.000 0.317 183 R C 1.044 177.442 176.300 0.164 0.000 1.239 183 R CA -0.017 56.154 56.100 0.118 0.000 1.128 183 R CB -0.304 30.101 30.300 0.174 0.000 1.377 183 R HN 0.428 nan 8.270 nan 0.000 0.583 184 H N 0.945 120.044 119.070 0.048 0.000 2.293 184 H HA -0.099 4.460 4.556 0.006 0.000 0.300 184 H C 1.450 176.850 175.328 0.119 0.000 1.082 184 H CA 2.120 58.205 56.048 0.061 0.000 1.308 184 H CB 0.544 30.318 29.762 0.019 0.000 1.375 184 H HN 0.261 nan 8.280 nan 0.000 0.495 185 A N 0.802 123.680 122.820 0.097 0.000 1.933 185 A HA -0.183 4.141 4.320 0.006 0.000 0.218 185 A C 2.293 179.892 177.584 0.024 0.000 1.175 185 A CA 1.902 53.967 52.037 0.046 0.000 0.628 185 A CB -0.355 18.696 19.000 0.085 0.000 0.814 185 A HN 0.519 nan 8.150 nan 0.000 0.444 186 E N -1.503 118.732 120.200 0.059 0.000 2.107 186 E HA -0.089 4.265 4.350 0.006 0.000 0.191 186 E C 1.681 178.272 176.600 -0.015 0.000 0.982 186 E CA 1.008 57.424 56.400 0.028 0.000 0.809 186 E CB -0.384 29.341 29.700 0.042 0.000 0.756 186 E HN 0.732 nan 8.360 nan 0.000 0.459 187 Y N 0.126 120.384 120.300 -0.071 0.000 2.145 187 Y HA -0.216 4.340 4.550 0.009 0.000 0.286 187 Y C 2.137 177.992 175.900 -0.077 0.000 1.145 187 Y CA 1.297 59.349 58.100 -0.080 0.000 1.148 187 Y CB -0.071 38.334 38.460 -0.091 0.000 0.981 187 Y HN 0.056 nan 8.280 nan 0.000 0.507 188 M N -0.901 118.710 119.600 0.017 0.000 2.108 188 M HA -0.211 4.273 4.480 0.006 0.000 0.261 188 M C 2.042 178.383 176.300 0.068 0.000 1.066 188 M CA 1.852 57.179 55.300 0.046 0.000 1.107 188 M CB -1.549 31.021 32.600 -0.051 0.000 1.356 188 M HN 0.203 nan 8.290 nan 0.000 0.406 189 T N 0.361 114.927 114.554 0.018 0.000 2.708 189 T HA -0.108 4.245 4.350 0.006 0.000 0.266 189 T C 1.824 176.510 174.700 -0.023 0.000 1.037 189 T CA 1.999 64.106 62.100 0.012 0.000 1.146 189 T CB -0.412 68.454 68.868 -0.003 0.000 0.865 189 T HN 0.407 nan 8.240 nan 0.000 0.435 190 T N 2.550 117.051 114.554 -0.088 0.000 2.746 190 T HA 0.022 4.375 4.350 0.006 0.000 0.267 190 T C 2.006 176.615 174.700 -0.151 0.000 1.039 190 T CA 0.924 62.937 62.100 -0.145 0.000 1.142 190 T CB -0.494 68.217 68.868 -0.261 0.000 0.866 190 T HN 0.234 nan 8.240 nan 0.000 0.444 191 L N 0.677 121.809 121.223 -0.152 0.000 2.046 191 L HA -0.109 4.235 4.340 0.006 0.000 0.208 191 L C 2.941 179.690 176.870 -0.202 0.000 1.077 191 L CA 1.178 55.855 54.840 -0.271 0.000 0.747 191 L CB -1.029 40.859 42.059 -0.284 0.000 0.896 191 L HN 0.282 nan 8.230 nan 0.000 0.432 192 T N -0.933 113.681 114.554 0.100 0.000 2.746 192 T HA -0.233 4.120 4.350 0.006 0.000 0.267 192 T C 2.006 176.749 174.700 0.072 0.000 1.039 192 T CA 1.342 63.585 62.100 0.238 0.000 1.142 192 T CB -0.211 68.794 68.868 0.228 0.000 0.866 192 T HN 0.271 nan 8.240 nan 0.000 0.444 193 R N 0.474 120.974 120.500 0.001 0.000 2.092 193 R HA 0.071 4.414 4.340 0.006 0.000 0.231 193 R C 2.172 178.434 176.300 -0.063 0.000 1.119 193 R CA 1.246 57.332 56.100 -0.024 0.000 0.970 193 R CB -0.144 30.133 30.300 -0.037 0.000 0.864 193 R HN 0.382 nan 8.270 nan 0.000 0.440 194 M N -0.093 119.435 119.600 -0.120 0.000 2.510 194 M HA 0.168 4.651 4.480 0.006 0.000 0.256 194 M C 0.157 176.344 176.300 -0.189 0.000 1.132 194 M CA 0.306 55.517 55.300 -0.148 0.000 1.105 194 M CB 0.672 33.169 32.600 -0.172 0.000 1.375 194 M HN -0.014 nan 8.290 nan 0.000 0.477 195 I N 3.250 123.665 120.570 -0.260 0.000 2.325 195 I HA 0.155 4.329 4.170 0.006 0.000 0.291 195 I C -1.684 174.352 176.117 -0.135 0.000 1.019 195 I CA -1.754 59.362 61.300 -0.306 0.000 1.302 195 I CB 1.115 38.693 38.000 -0.704 0.000 1.401 195 I HN -0.104 nan 8.210 nan 0.000 0.485 196 P HA 0.274 nan 4.420 nan 0.000 0.218 196 P C -0.767 176.539 177.300 0.011 0.000 1.793 196 P CA 0.101 63.179 63.100 -0.037 0.000 0.941 196 P CB 0.103 31.768 31.700 -0.059 0.000 1.919 197 A N 1.730 124.597 122.820 0.079 0.000 2.594 197 A HA 0.636 4.960 4.320 0.006 0.000 0.296 197 A C -3.029 174.699 177.584 0.240 0.000 1.061 197 A CA -1.486 50.633 52.037 0.137 0.000 0.689 197 A CB 1.016 20.108 19.000 0.152 0.000 1.280 197 A HN -0.006 nan 8.150 nan 0.000 0.406 198 P HA 0.218 nan 4.420 nan 0.000 0.266 198 P C -0.369 176.941 177.300 0.016 0.000 1.195 198 P CA -0.042 63.121 63.100 0.106 0.000 0.768 198 P CB 0.501 32.226 31.700 0.041 0.000 0.838 199 L N 4.215 125.348 121.223 -0.150 0.000 2.369 199 L HA 0.059 4.403 4.340 0.006 0.000 0.279 199 L C 1.055 177.689 176.870 -0.394 0.000 1.108 199 L CA 0.321 54.751 54.840 -0.683 0.000 0.852 199 L CB -0.436 41.254 42.059 -0.616 0.000 1.169 199 L HN 0.307 nan 8.230 nan 0.000 0.452 200 L N 5.138 126.134 121.223 -0.380 0.000 2.313 200 L HA 0.364 4.707 4.340 0.006 0.000 0.214 200 L C 1.117 177.882 176.870 -0.176 0.000 1.119 200 L CA 0.513 55.232 54.840 -0.201 0.000 0.809 200 L CB -0.781 41.192 42.059 -0.143 0.000 0.933 200 L HN 0.901 nan 8.230 nan 0.000 0.449 201 G N -0.090 108.561 108.800 -0.249 0.000 2.352 201 G HA2 0.087 4.051 3.960 0.006 0.000 0.302 201 G HA3 0.087 4.051 3.960 0.006 0.000 0.302 201 G C -1.850 172.951 174.900 -0.166 0.000 1.370 201 G CA -0.735 44.277 45.100 -0.146 0.000 0.918 201 G HN -0.065 nan 8.290 nan 0.000 0.610 202 E N -0.178 119.972 120.200 -0.083 0.000 2.185 202 E HA 0.571 4.925 4.350 0.006 0.000 0.261 202 E C -0.566 175.948 176.600 -0.144 0.000 0.879 202 E CA -0.785 55.562 56.400 -0.089 0.000 0.756 202 E CB 1.223 30.897 29.700 -0.044 0.000 1.152 202 E HN 0.434 nan 8.360 nan 0.000 0.416 203 I N 7.244 127.724 120.570 -0.150 0.000 2.325 203 I HA 0.263 4.437 4.170 0.006 0.000 0.291 203 I C -1.884 174.068 176.117 -0.276 0.000 1.019 203 I CA -2.054 59.066 61.300 -0.301 0.000 1.302 203 I CB 0.983 38.913 38.000 -0.117 0.000 1.401 203 I HN 0.400 nan 8.210 nan 0.000 0.485 204 P HA -0.090 nan 4.420 nan 0.000 0.273 204 P C -0.900 176.353 177.300 -0.079 0.000 1.250 204 P CA -0.435 62.534 63.100 -0.218 0.000 0.793 204 P CB 0.505 32.040 31.700 -0.275 0.000 1.011 205 W N 2.733 123.953 121.300 -0.134 0.000 2.368 205 W HA 0.336 4.997 4.660 0.000 0.000 0.316 205 W C -1.228 175.249 176.519 -0.071 0.000 1.375 205 W CA 0.199 57.492 57.345 -0.087 0.000 1.261 205 W CB -0.292 29.122 29.460 -0.077 0.000 1.298 205 W HN 0.122 nan 8.180 nan 0.000 0.539 206 L N 8.292 129.118 121.223 -0.662 0.000 2.377 206 L HA 0.377 4.720 4.340 0.006 0.000 0.270 206 L C 1.194 177.544 176.870 -0.867 0.000 0.991 206 L CA -0.478 53.984 54.840 -0.630 0.000 0.851 206 L CB 1.076 42.959 42.059 -0.294 0.000 1.218 206 L HN 0.744 nan 8.230 nan 0.000 0.420 207 A N 2.581 124.693 122.820 -1.180 0.000 1.849 207 A HA -0.169 4.155 4.320 0.006 0.000 0.217 207 A C 1.064 178.433 177.584 -0.358 0.000 1.202 207 A CA 1.315 52.851 52.037 -0.836 0.000 0.629 207 A CB -0.169 18.436 19.000 -0.659 0.000 0.834 207 A HN 0.712 nan 8.150 nan 0.000 0.447 208 E N 0.594 120.637 120.200 -0.261 0.000 2.152 208 E HA 0.121 4.475 4.350 0.006 0.000 0.285 208 E C -0.678 175.850 176.600 -0.120 0.000 1.043 208 E CA -0.382 55.932 56.400 -0.142 0.000 0.839 208 E CB 0.060 29.697 29.700 -0.104 0.000 1.069 208 E HN 0.397 nan 8.360 nan 0.000 0.399 209 N N 4.697 123.347 118.700 -0.084 0.000 2.705 209 N HA -0.150 4.594 4.740 0.006 0.000 0.255 209 N C -1.884 173.593 175.510 -0.056 0.000 1.008 209 N CA 0.483 53.498 53.050 -0.057 0.000 0.742 209 N CB -0.297 38.166 38.487 -0.040 0.000 0.906 209 N HN 0.531 nan 8.380 nan 0.000 0.541 210 P HA -0.159 nan 4.420 nan 0.000 0.222 210 P C 1.116 178.403 177.300 -0.022 0.000 1.147 210 P CA 1.185 64.248 63.100 -0.062 0.000 0.790 210 P CB 0.212 31.861 31.700 -0.085 0.000 0.780 211 E N -0.178 120.015 120.200 -0.013 0.000 2.347 211 E HA -0.096 4.257 4.350 0.006 0.000 0.196 211 E C 1.115 177.719 176.600 0.005 0.000 1.008 211 E CA 0.712 57.114 56.400 0.003 0.000 0.852 211 E CB -1.056 28.650 29.700 0.009 0.000 0.783 211 E HN 0.282 nan 8.360 nan 0.000 0.505 212 N N 0.981 119.679 118.700 -0.003 0.000 2.299 212 N HA 0.148 4.891 4.740 0.006 0.000 0.187 212 N C 0.346 175.853 175.510 -0.005 0.000 1.099 212 N CA 0.532 53.580 53.050 -0.003 0.000 0.867 212 N CB 0.499 38.982 38.487 -0.007 0.000 0.974 212 N HN 0.195 nan 8.380 nan 0.000 0.477 213 A N 0.715 123.532 122.820 -0.006 0.000 2.406 213 A HA 0.564 4.887 4.320 0.006 0.000 0.243 213 A C 0.298 177.889 177.584 0.011 0.000 1.082 213 A CA -0.288 51.750 52.037 0.001 0.000 0.786 213 A CB 0.211 19.215 19.000 0.005 0.000 1.029 213 A HN 0.201 nan 8.150 nan 0.000 0.495 214 A N 1.434 124.257 122.820 0.004 0.000 2.415 214 A HA 0.487 4.810 4.320 0.006 0.000 0.309 214 A C 1.022 178.599 177.584 -0.011 0.000 1.356 214 A CA 0.278 52.306 52.037 -0.016 0.000 0.998 214 A CB -0.741 18.235 19.000 -0.041 0.000 1.145 214 A HN 1.333 nan 8.150 nan 0.000 0.545 215 T N -0.996 113.572 114.554 0.023 0.000 3.044 215 T HA 0.183 4.536 4.350 0.006 0.000 0.260 215 T C 1.654 176.361 174.700 0.012 0.000 1.019 215 T CA 0.751 62.922 62.100 0.118 0.000 0.921 215 T CB 0.316 69.312 68.868 0.214 0.000 1.053 215 T HN 0.616 nan 8.240 nan 0.000 0.533 216 G N 3.357 112.119 108.800 -0.064 0.000 2.469 216 G HA2 -0.312 3.651 3.960 0.006 0.000 0.220 216 G HA3 -0.312 3.651 3.960 0.006 0.000 0.220 216 G C 1.492 176.307 174.900 -0.143 0.000 1.136 216 G CA 1.157 46.206 45.100 -0.085 0.000 0.759 216 G HN 0.758 nan 8.290 nan 0.000 0.562 217 K N -0.602 119.631 120.400 -0.277 0.000 2.360 217 K HA -0.087 4.236 4.320 0.006 0.000 0.201 217 K C 1.638 178.027 176.600 -0.352 0.000 1.046 217 K CA 1.243 57.318 56.287 -0.353 0.000 0.940 217 K CB -0.405 31.802 32.500 -0.488 0.000 0.748 217 K HN 0.405 nan 8.250 nan 0.000 0.465 218 Y N 1.034 121.310 120.300 -0.040 0.000 2.490 218 Y HA 0.210 4.765 4.550 0.007 0.000 0.281 218 Y C 0.437 176.303 175.900 -0.057 0.000 1.174 218 Y CA -0.540 57.534 58.100 -0.042 0.000 1.295 218 Y CB 0.268 38.706 38.460 -0.036 0.000 1.062 218 Y HN -0.009 nan 8.280 nan 0.000 0.522 219 I N 0.711 121.302 120.570 0.034 0.000 2.377 219 I HA 0.107 4.280 4.170 0.006 0.000 0.293 219 I C -0.065 176.033 176.117 -0.031 0.000 0.987 219 I CA -0.752 60.544 61.300 -0.006 0.000 1.185 219 I CB 1.299 39.289 38.000 -0.017 0.000 1.341 219 I HN 0.155 nan 8.210 nan 0.000 0.455 220 N N 5.433 124.111 118.700 -0.035 0.000 2.767 220 N HA 0.122 4.865 4.740 0.006 0.000 0.238 220 N C 0.947 176.443 175.510 -0.023 0.000 1.083 220 N CA -0.471 52.561 53.050 -0.031 0.000 0.964 220 N CB 0.731 39.200 38.487 -0.030 0.000 1.252 220 N HN 0.465 nan 8.380 nan 0.000 0.512 221 L N 3.792 125.005 121.223 -0.017 0.000 2.349 221 L HA -0.069 4.275 4.340 0.006 0.000 0.220 221 L C 2.278 179.175 176.870 0.044 0.000 1.130 221 L CA 1.213 56.058 54.840 0.009 0.000 0.791 221 L CB -0.343 41.718 42.059 0.004 0.000 0.918 221 L HN 0.639 nan 8.230 nan 0.000 0.444 222 A N -1.033 121.805 122.820 0.031 0.000 2.125 222 A HA -0.120 4.204 4.320 0.006 0.000 0.219 222 A C 1.976 179.584 177.584 0.040 0.000 1.156 222 A CA 1.424 53.486 52.037 0.041 0.000 0.671 222 A CB -0.648 18.366 19.000 0.023 0.000 0.794 222 A HN 0.482 nan 8.150 nan 0.000 0.459 223 L N -1.012 120.225 121.223 0.023 0.000 2.592 223 L HA 0.282 4.626 4.340 0.006 0.000 0.227 223 L C 0.727 177.617 176.870 0.033 0.000 1.127 223 L CA -0.261 54.592 54.840 0.022 0.000 0.884 223 L CB -0.229 41.828 42.059 -0.003 0.000 1.065 223 L HN 0.257 nan 8.230 nan 0.000 0.457 224 L N 0.000 121.249 121.223 0.043 0.000 2.949 224 L HA 0.000 4.344 4.340 0.006 0.000 0.249 224 L CA 0.000 54.871 54.840 0.052 0.000 0.813 224 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502