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 1yj3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTALSPGVLS PTRPVPNWIA RPEYVGKPAA QEGSEPWVQT PEVIEKMRVA DATA SEQUENCE GRIAAGALAE AGKAVAPGVT TDELDRIAHE YLVDNGAYPS TLGYKGFPKS DATA SEQUENCE CCTSLNEVIC HGIPDSTVIT DGDIVNIDVT AYIGGVHGDT NATFPAGDVA DATA SEQUENCE DEHRLLVDRT REATMRAINT VKPGRALSVI GRVIESYANR FGYNVVRDFT DATA SEQUENCE GHGIGTTFHN GLVVLHYDQP AVETIMQPGM TFTIEPMINL GALDYEIWDD DATA SEQUENCE GWTVVTKDRK WTAQFEHTLL VTDTGVEILT CL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.404 176.300 0.173 0.000 0.893 4 R CA 0.000 56.205 56.100 0.175 0.000 0.921 4 R CB 0.000 30.466 30.300 0.277 0.000 0.687 5 T N 2.524 117.152 114.554 0.123 0.000 2.946 5 T HA 0.184 4.534 4.350 -0.001 0.000 0.311 5 T C 0.641 175.414 174.700 0.122 0.000 1.063 5 T CA 0.668 62.832 62.100 0.106 0.000 1.139 5 T CB 0.607 69.518 68.868 0.071 0.000 0.994 5 T HN 0.567 nan 8.240 nan 0.000 0.547 6 A N 3.481 126.375 122.820 0.123 0.000 2.520 6 A HA 0.353 4.672 4.320 -0.001 0.000 0.235 6 A C 0.412 178.066 177.584 0.117 0.000 1.065 6 A CA -0.346 51.773 52.037 0.135 0.000 0.764 6 A CB -0.167 18.912 19.000 0.132 0.000 1.002 6 A HN 0.810 nan 8.150 nan 0.000 0.502 7 L N 1.621 122.931 121.223 0.145 0.000 2.452 7 L HA 0.402 4.741 4.340 -0.001 0.000 0.267 7 L C 0.876 177.867 176.870 0.202 0.000 1.188 7 L CA 0.442 55.389 54.840 0.179 0.000 0.821 7 L CB 1.016 43.206 42.059 0.219 0.000 1.102 7 L HN 0.874 nan 8.230 nan 0.000 0.470 8 S N 0.654 116.415 115.700 0.101 0.000 2.546 8 S HA 0.667 5.136 4.470 -0.001 0.000 0.274 8 S C -2.757 171.778 174.600 -0.109 0.000 1.121 8 S CA -1.587 56.526 58.200 -0.144 0.000 0.887 8 S CB 1.522 64.642 63.200 -0.133 0.000 1.094 8 S HN 0.290 nan 8.310 nan 0.000 0.474 9 P HA 0.243 nan 4.420 nan 0.000 0.263 9 P C 0.574 177.869 177.300 -0.009 0.000 1.175 9 P CA 0.414 63.455 63.100 -0.098 0.000 0.761 9 P CB 0.092 31.659 31.700 -0.222 0.000 0.794 10 G N 1.245 110.080 108.800 0.058 0.000 2.641 10 G HA2 0.451 4.411 3.960 -0.001 0.000 0.239 10 G HA3 0.451 4.411 3.960 -0.001 0.000 0.239 10 G C -0.989 173.917 174.900 0.010 0.000 1.402 10 G CA -0.414 44.701 45.100 0.025 0.000 1.046 10 G HN 0.476 nan 8.290 nan 0.000 0.565 11 V N 0.841 120.755 119.914 0.000 0.000 2.409 11 V HA 0.356 4.476 4.120 -0.001 0.000 0.291 11 V C -0.094 175.991 176.094 -0.014 0.000 1.020 11 V CA -0.755 61.540 62.300 -0.009 0.000 0.848 11 V CB 1.281 33.095 31.823 -0.014 0.000 0.990 11 V HN 0.455 nan 8.190 nan 0.000 0.430 12 L N 5.946 127.158 121.223 -0.018 0.000 2.462 12 L HA 0.254 4.594 4.340 -0.001 0.000 0.272 12 L C 0.985 177.830 176.870 -0.040 0.000 1.166 12 L CA 0.301 55.119 54.840 -0.037 0.000 0.880 12 L CB 1.061 43.091 42.059 -0.047 0.000 1.142 12 L HN 0.821 nan 8.230 nan 0.000 0.473 13 S N 4.929 120.599 115.700 -0.050 0.000 2.624 13 S HA 0.464 4.933 4.470 -0.001 0.000 0.263 13 S C -2.136 172.430 174.600 -0.057 0.000 1.287 13 S CA -1.221 56.948 58.200 -0.051 0.000 0.990 13 S CB 0.644 63.809 63.200 -0.058 0.000 0.950 13 S HN 0.510 nan 8.310 nan 0.000 0.561 14 P HA 0.088 nan 4.420 nan 0.000 0.269 14 P C -0.390 176.873 177.300 -0.063 0.000 1.215 14 P CA -0.189 62.883 63.100 -0.047 0.000 0.780 14 P CB -0.179 31.499 31.700 -0.037 0.000 0.898 15 T N 3.168 117.694 114.554 -0.047 0.000 2.866 15 T HA 0.016 4.365 4.350 -0.001 0.000 0.293 15 T C 0.812 175.469 174.700 -0.071 0.000 1.005 15 T CA 0.107 62.179 62.100 -0.047 0.000 1.162 15 T CB -0.168 68.695 68.868 -0.008 0.000 0.968 15 T HN 0.270 nan 8.240 nan 0.000 0.530 16 R N 4.417 124.838 120.500 -0.131 0.000 2.390 16 R HA 0.302 4.642 4.340 -0.001 0.000 0.291 16 R C -2.063 174.190 176.300 -0.078 0.000 1.070 16 R CA -1.574 54.389 56.100 -0.227 0.000 1.014 16 R CB 0.324 30.235 30.300 -0.649 0.000 1.007 16 R HN 0.496 nan 8.270 nan 0.000 0.466 17 P HA 0.165 nan 4.420 nan 0.000 0.281 17 P C -0.795 176.592 177.300 0.145 0.000 1.249 17 P CA -0.447 62.691 63.100 0.064 0.000 0.810 17 P CB 1.484 33.206 31.700 0.037 0.000 1.008 18 V N -0.447 119.514 119.914 0.079 0.000 2.735 18 V HA 0.538 4.657 4.120 -0.001 0.000 0.310 18 V C -2.857 173.202 176.094 -0.058 0.000 1.061 18 V CA -2.816 59.473 62.300 -0.018 0.000 0.913 18 V CB 1.162 32.883 31.823 -0.170 0.000 1.005 18 V HN 0.300 nan 8.190 nan 0.000 0.428 19 P HA 0.052 nan 4.420 nan 0.000 0.259 19 P C 0.573 177.752 177.300 -0.203 0.000 1.163 19 P CA 0.543 63.534 63.100 -0.182 0.000 0.760 19 P CB 0.269 31.706 31.700 -0.438 0.000 0.762 20 N N 2.441 121.135 118.700 -0.010 0.000 2.443 20 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 20 N C 1.327 176.876 175.510 0.066 0.000 1.037 20 N CA 0.791 53.860 53.050 0.032 0.000 0.896 20 N CB -0.089 38.445 38.487 0.079 0.000 0.959 20 N HN 0.667 nan 8.380 nan 0.000 0.442 21 W N 0.219 121.537 121.300 0.030 0.000 2.770 21 W HA 0.230 4.889 4.660 -0.002 0.000 0.256 21 W C 0.153 176.686 176.519 0.023 0.000 1.291 21 W CA -0.295 57.062 57.345 0.019 0.000 1.396 21 W CB -0.576 28.888 29.460 0.007 0.000 1.114 21 W HN -0.178 nan 8.180 nan 0.000 0.637 22 I N 2.706 122.951 120.570 -0.542 0.000 2.452 22 I HA 0.179 4.348 4.170 -0.001 0.000 0.287 22 I C 0.984 177.024 176.117 -0.128 0.000 1.079 22 I CA -0.344 60.655 61.300 -0.502 0.000 1.387 22 I CB 0.702 38.308 38.000 -0.657 0.000 1.404 22 I HN -0.157 nan 8.210 nan 0.000 0.522 23 A N 7.289 130.086 122.820 -0.038 0.000 2.520 23 A HA 0.290 4.609 4.320 -0.001 0.000 0.245 23 A C 0.175 177.739 177.584 -0.033 0.000 1.072 23 A CA -0.184 51.851 52.037 -0.004 0.000 0.761 23 A CB 0.085 19.102 19.000 0.028 0.000 1.004 23 A HN 0.667 nan 8.150 nan 0.000 0.499 24 R N 2.317 122.702 120.500 -0.192 0.000 2.459 24 R HA 0.493 4.832 4.340 -0.001 0.000 0.281 24 R C -2.528 173.438 176.300 -0.558 0.000 1.050 24 R CA -1.619 54.126 56.100 -0.593 0.000 1.055 24 R CB 0.094 30.058 30.300 -0.560 0.000 1.045 24 R HN 0.468 nan 8.270 nan 0.000 0.495 25 P HA -0.012 nan 4.420 nan 0.000 0.271 25 P C -0.001 176.836 177.300 -0.773 0.000 1.233 25 P CA -0.124 62.260 63.100 -1.194 0.000 0.789 25 P CB 0.674 31.312 31.700 -1.769 0.000 0.951 26 E N 0.835 120.761 120.200 -0.457 0.000 2.204 26 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 26 E C 1.375 177.886 176.600 -0.147 0.000 0.990 26 E CA 1.774 58.051 56.400 -0.205 0.000 0.821 26 E CB -1.414 28.263 29.700 -0.038 0.000 0.750 26 E HN 0.633 nan 8.360 nan 0.000 0.477 27 Y N 0.172 120.475 120.300 0.004 0.000 2.561 27 Y HA 0.274 4.823 4.550 -0.002 0.000 0.291 27 Y C 0.487 176.422 175.900 0.057 0.000 1.141 27 Y CA -0.636 57.502 58.100 0.064 0.000 1.303 27 Y CB -0.767 37.794 38.460 0.169 0.000 1.015 27 Y HN -0.206 nan 8.280 nan 0.000 0.547 28 V N 2.718 122.595 119.914 -0.062 0.000 2.557 28 V HA 0.240 4.359 4.120 -0.001 0.000 0.301 28 V C 1.377 177.522 176.094 0.086 0.000 1.026 28 V CA 1.104 63.442 62.300 0.062 0.000 1.137 28 V CB 0.049 31.773 31.823 -0.166 0.000 0.917 28 V HN 0.822 nan 8.190 nan 0.000 0.484 29 G N 3.928 112.814 108.800 0.142 0.000 2.143 29 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.248 29 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.248 29 G C 0.036 174.991 174.900 0.092 0.000 0.991 29 G CA 0.324 45.484 45.100 0.101 0.000 0.689 29 G HN 0.640 nan 8.290 nan 0.000 0.522 30 K N -0.329 120.143 120.400 0.121 0.000 2.385 30 K HA 0.485 4.804 4.320 -0.001 0.000 0.248 30 K C -1.449 175.204 176.600 0.088 0.000 0.955 30 K CA -1.543 54.801 56.287 0.095 0.000 0.816 30 K CB 2.740 35.301 32.500 0.102 0.000 1.250 30 K HN -0.064 nan 8.250 nan 0.000 0.434 31 P HA -0.108 nan 4.420 nan 0.000 0.218 31 P C -0.148 177.146 177.300 -0.011 0.000 1.149 31 P CA 0.994 64.107 63.100 0.022 0.000 0.817 31 P CB 0.418 32.124 31.700 0.011 0.000 0.785 32 A N -0.828 121.996 122.820 0.006 0.000 2.530 32 A HA 0.737 5.056 4.320 -0.001 0.000 0.288 32 A C -1.133 176.474 177.584 0.038 0.000 1.172 32 A CA -0.374 51.644 52.037 -0.031 0.000 0.733 32 A CB 1.405 20.388 19.000 -0.028 0.000 1.320 32 A HN 0.162 nan 8.150 nan 0.000 0.419 33 A N -0.317 122.514 122.820 0.019 0.000 2.340 33 A HA 0.643 4.962 4.320 -0.001 0.000 0.331 33 A C -0.471 177.203 177.584 0.150 0.000 1.140 33 A CA -0.528 51.605 52.037 0.160 0.000 0.801 33 A CB 0.619 19.712 19.000 0.156 0.000 1.234 33 A HN 0.735 nan 8.150 nan 0.000 0.469 34 Q N 1.429 121.347 119.800 0.196 0.000 2.678 34 Q HA 0.279 4.619 4.340 -0.001 0.000 0.222 34 Q C -0.350 175.756 176.000 0.176 0.000 1.281 34 Q CA 0.163 56.056 55.803 0.151 0.000 0.994 34 Q CB -0.037 28.781 28.738 0.134 0.000 1.452 34 Q HN 0.796 nan 8.270 nan 0.000 0.570 35 E N -0.824 119.469 120.200 0.156 0.000 2.445 35 E HA 0.683 5.033 4.350 -0.001 0.000 0.279 35 E C 0.064 176.748 176.600 0.141 0.000 1.018 35 E CA -0.841 55.662 56.400 0.171 0.000 0.816 35 E CB 1.360 31.185 29.700 0.209 0.000 1.356 35 E HN 0.243 nan 8.360 nan 0.000 0.462 36 G N 0.149 109.046 108.800 0.163 0.000 2.255 36 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.196 36 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.196 36 G C 0.315 175.317 174.900 0.171 0.000 0.998 36 G CA 0.180 45.374 45.100 0.156 0.000 0.656 36 G HN 0.473 nan 8.290 nan 0.000 0.490 37 S N 0.841 116.634 115.700 0.154 0.000 2.902 37 S HA 0.456 4.925 4.470 -0.001 0.000 0.250 37 S C -0.187 174.488 174.600 0.125 0.000 1.046 37 S CA -0.368 57.906 58.200 0.123 0.000 1.069 37 S CB 1.069 64.314 63.200 0.075 0.000 0.967 37 S HN 0.466 nan 8.310 nan 0.000 0.530 38 E N 3.030 123.343 120.200 0.189 0.000 2.283 38 E HA 0.414 4.763 4.350 -0.001 0.000 0.267 38 E C -2.519 174.206 176.600 0.208 0.000 1.045 38 E CA -2.136 54.373 56.400 0.182 0.000 0.884 38 E CB 0.180 30.003 29.700 0.205 0.000 1.106 38 E HN 0.063 nan 8.360 nan 0.000 0.408 39 P HA -0.052 nan 4.420 nan 0.000 0.268 39 P C 0.065 177.563 177.300 0.329 0.000 1.205 39 P CA -0.069 63.114 63.100 0.138 0.000 0.771 39 P CB 0.411 32.166 31.700 0.091 0.000 0.858 40 W N 1.403 122.747 121.300 0.073 0.000 2.518 40 W HA 0.016 4.675 4.660 -0.001 0.000 0.273 40 W C 0.405 176.979 176.519 0.092 0.000 1.247 40 W CA 0.250 57.650 57.345 0.091 0.000 1.288 40 W CB -0.967 28.544 29.460 0.084 0.000 1.107 40 W HN 0.006 nan 8.180 nan 0.000 0.586 41 V N 3.135 123.224 119.914 0.291 0.000 2.432 41 V HA 0.152 4.271 4.120 -0.001 0.000 0.275 41 V C 0.297 176.472 176.094 0.135 0.000 1.043 41 V CA -0.710 61.699 62.300 0.183 0.000 0.925 41 V CB 0.887 32.792 31.823 0.136 0.000 0.985 41 V HN -0.178 nan 8.190 nan 0.000 0.466 42 Q N 2.317 122.183 119.800 0.109 0.000 2.260 42 Q HA 0.390 4.730 4.340 -0.001 0.000 0.238 42 Q C 0.463 176.498 176.000 0.059 0.000 0.948 42 Q CA -0.315 55.538 55.803 0.084 0.000 0.895 42 Q CB 1.311 30.092 28.738 0.071 0.000 1.218 42 Q HN 0.925 nan 8.270 nan 0.000 0.470 43 T N -2.142 112.442 114.554 0.051 0.000 2.868 43 T HA 0.201 4.550 4.350 -0.001 0.000 0.292 43 T C -1.780 172.935 174.700 0.025 0.000 1.028 43 T CA -1.456 60.666 62.100 0.036 0.000 1.059 43 T CB 0.578 69.465 68.868 0.032 0.000 0.991 43 T HN 0.203 nan 8.240 nan 0.000 0.531 44 P HA -0.126 nan 4.420 nan 0.000 0.216 44 P C 1.515 178.818 177.300 0.006 0.000 1.150 44 P CA 1.062 64.168 63.100 0.010 0.000 0.843 44 P CB 0.084 31.789 31.700 0.008 0.000 0.787 45 E N -0.285 119.919 120.200 0.007 0.000 2.051 45 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 45 E C 1.851 178.451 176.600 0.000 0.000 0.991 45 E CA 1.254 57.655 56.400 0.002 0.000 0.799 45 E CB -0.406 29.295 29.700 0.003 0.000 0.748 45 E HN -0.038 nan 8.360 nan 0.000 0.449 46 V N 1.394 121.314 119.914 0.011 0.000 2.407 46 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 46 V C 2.395 178.494 176.094 0.008 0.000 1.055 46 V CA 1.581 63.889 62.300 0.014 0.000 1.049 46 V CB -0.365 31.481 31.823 0.038 0.000 0.662 46 V HN 0.328 nan 8.190 nan 0.000 0.455 47 I N -0.590 119.984 120.570 0.008 0.000 2.179 47 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 47 I C 2.661 178.771 176.117 -0.012 0.000 1.088 47 I CA 1.396 62.695 61.300 -0.002 0.000 1.357 47 I CB -0.432 37.566 38.000 -0.004 0.000 1.051 47 I HN 0.289 nan 8.210 nan 0.000 0.409 48 E N 1.188 121.381 120.200 -0.011 0.000 2.110 48 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 48 E C 2.142 178.729 176.600 -0.021 0.000 0.988 48 E CA 1.200 57.591 56.400 -0.016 0.000 0.804 48 E CB -0.078 29.614 29.700 -0.014 0.000 0.745 48 E HN 0.483 nan 8.360 nan 0.000 0.458 49 K N -0.151 120.234 120.400 -0.025 0.000 2.148 49 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 49 K C 2.168 178.743 176.600 -0.041 0.000 1.050 49 K CA 0.858 57.121 56.287 -0.040 0.000 0.942 49 K CB -0.092 32.375 32.500 -0.054 0.000 0.724 49 K HN 0.132 nan 8.250 nan 0.000 0.446 50 M N 0.117 119.702 119.600 -0.025 0.000 2.394 50 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 50 M C 1.888 178.177 176.300 -0.018 0.000 1.073 50 M CA 1.158 56.447 55.300 -0.017 0.000 1.111 50 M CB -0.009 32.590 32.600 -0.002 0.000 1.401 50 M HN 0.066 nan 8.290 nan 0.000 0.448 51 R N -0.431 120.057 120.500 -0.021 0.000 2.092 51 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 51 R C 2.100 178.393 176.300 -0.013 0.000 1.119 51 R CA 1.105 57.194 56.100 -0.019 0.000 0.970 51 R CB -0.382 29.905 30.300 -0.020 0.000 0.864 51 R HN 0.244 nan 8.270 nan 0.000 0.440 52 V N 0.905 120.808 119.914 -0.018 0.000 2.307 52 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 52 V C 2.459 178.546 176.094 -0.012 0.000 1.045 52 V CA 1.913 64.204 62.300 -0.015 0.000 1.024 52 V CB -0.672 31.135 31.823 -0.027 0.000 0.651 52 V HN 0.362 nan 8.190 nan 0.000 0.449 53 A N 0.672 123.475 122.820 -0.029 0.000 1.902 53 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 53 A C 2.421 180.007 177.584 0.003 0.000 1.181 53 A CA 2.028 54.048 52.037 -0.028 0.000 0.623 53 A CB -1.281 17.689 19.000 -0.050 0.000 0.818 53 A HN 0.523 nan 8.150 nan 0.000 0.443 54 G N -0.659 108.145 108.800 0.007 0.000 2.421 54 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 54 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 54 G C 1.742 176.662 174.900 0.033 0.000 1.171 54 G CA 1.104 46.217 45.100 0.022 0.000 0.775 54 G HN 0.572 nan 8.290 nan 0.000 0.543 55 R N -0.011 120.506 120.500 0.029 0.000 2.091 55 R HA 0.011 4.350 4.340 -0.001 0.000 0.238 55 R C 2.551 178.896 176.300 0.075 0.000 1.136 55 R CA 1.337 57.464 56.100 0.044 0.000 0.959 55 R CB -0.325 29.997 30.300 0.036 0.000 0.856 55 R HN 0.438 nan 8.270 nan 0.000 0.437 56 I N 0.361 120.981 120.570 0.084 0.000 2.315 56 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 56 I C 2.475 178.669 176.117 0.127 0.000 1.117 56 I CA 1.093 62.486 61.300 0.155 0.000 1.404 56 I CB -0.281 37.782 38.000 0.105 0.000 1.071 56 I HN 0.291 nan 8.210 nan 0.000 0.419 57 A N 0.708 123.562 122.820 0.057 0.000 1.930 57 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 57 A C 2.527 180.107 177.584 -0.007 0.000 1.175 57 A CA 1.671 53.722 52.037 0.024 0.000 0.627 57 A CB -0.704 18.308 19.000 0.019 0.000 0.815 57 A HN 0.417 nan 8.150 nan 0.000 0.443 58 A N -0.416 122.411 122.820 0.013 0.000 1.933 58 A HA 0.131 4.450 4.320 -0.001 0.000 0.218 58 A C 2.374 179.906 177.584 -0.086 0.000 1.175 58 A CA 1.856 53.896 52.037 0.005 0.000 0.628 58 A CB -1.283 17.747 19.000 0.050 0.000 0.814 58 A HN 0.688 nan 8.150 nan 0.000 0.444 59 G N -0.580 108.138 108.800 -0.136 0.000 2.402 59 G HA2 0.039 3.998 3.960 -0.001 0.000 0.216 59 G HA3 0.039 3.998 3.960 -0.001 0.000 0.216 59 G C 1.726 176.046 174.900 -0.966 0.000 1.162 59 G CA 1.351 46.187 45.100 -0.440 0.000 0.777 59 G HN 0.760 nan 8.290 nan 0.000 0.539 60 A N 0.518 122.890 122.820 -0.747 0.000 1.898 60 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 60 A C 2.342 179.748 177.584 -0.297 0.000 1.181 60 A CA 1.647 53.363 52.037 -0.534 0.000 0.620 60 A CB -0.488 18.449 19.000 -0.106 0.000 0.819 60 A HN 0.453 nan 8.150 nan 0.000 0.442 61 L N -0.026 121.092 121.223 -0.176 0.000 2.042 61 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 61 L C 2.587 179.400 176.870 -0.096 0.000 1.076 61 L CA 2.382 57.177 54.840 -0.076 0.000 0.749 61 L CB -0.817 41.250 42.059 0.013 0.000 0.893 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 A N -1.220 121.529 122.820 -0.119 0.000 1.969 62 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 62 A C 2.143 179.618 177.584 -0.181 0.000 1.169 62 A CA 1.420 53.403 52.037 -0.090 0.000 0.635 62 A CB -0.460 18.502 19.000 -0.063 0.000 0.810 62 A HN 0.533 nan 8.150 nan 0.000 0.445 63 E N -0.044 120.003 120.200 -0.255 0.000 2.046 63 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 63 E C 2.382 178.866 176.600 -0.194 0.000 0.982 63 E CA 1.206 57.486 56.400 -0.199 0.000 0.800 63 E CB -0.604 28.980 29.700 -0.192 0.000 0.756 63 E HN 0.538 nan 8.360 nan 0.000 0.449 64 A N 1.092 123.781 122.820 -0.218 0.000 1.930 64 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 64 A C 2.467 179.809 177.584 -0.403 0.000 1.175 64 A CA 1.807 53.706 52.037 -0.230 0.000 0.627 64 A CB -1.054 17.840 19.000 -0.177 0.000 0.815 64 A HN 0.326 nan 8.150 nan 0.000 0.443 65 G N -0.110 108.314 108.800 -0.626 0.000 2.442 65 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 65 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 65 G C 1.587 176.082 174.900 -0.676 0.000 1.141 65 G CA 1.103 45.423 45.100 -1.301 0.000 0.763 65 G HN 0.601 nan 8.290 nan 0.000 0.554 66 K N 0.486 120.679 120.400 -0.346 0.000 2.362 66 K HA 0.148 4.467 4.320 -0.001 0.000 0.200 66 K C 2.437 178.948 176.600 -0.150 0.000 1.046 66 K CA 0.669 56.849 56.287 -0.178 0.000 0.952 66 K CB 0.017 32.454 32.500 -0.105 0.000 0.753 66 K HN 0.295 nan 8.250 nan 0.000 0.466 67 A N 1.075 123.787 122.820 -0.180 0.000 2.251 67 A HA 0.078 4.398 4.320 -0.001 0.000 0.209 67 A C 0.625 178.133 177.584 -0.126 0.000 1.187 67 A CA -0.098 51.865 52.037 -0.124 0.000 0.823 67 A CB 0.234 19.167 19.000 -0.111 0.000 0.846 67 A HN -0.014 nan 8.150 nan 0.000 0.486 68 V N 1.266 121.073 119.914 -0.178 0.000 2.446 68 V HA 0.475 4.594 4.120 -0.001 0.000 0.276 68 V C 0.431 176.492 176.094 -0.055 0.000 1.030 68 V CA 0.789 63.011 62.300 -0.129 0.000 1.033 68 V CB -0.206 31.522 31.823 -0.158 0.000 0.993 68 V HN 0.649 nan 8.190 nan 0.000 0.477 69 A N 6.847 129.644 122.820 -0.037 0.000 2.599 69 A HA 0.754 5.073 4.320 -0.001 0.000 0.294 69 A C -3.218 174.361 177.584 -0.008 0.000 1.055 69 A CA -1.360 50.669 52.037 -0.013 0.000 0.683 69 A CB 1.524 20.515 19.000 -0.015 0.000 1.278 69 A HN 0.550 nan 8.150 nan 0.000 0.412 70 P HA 0.383 nan 4.420 nan 0.000 0.264 70 P C 1.088 178.389 177.300 0.001 0.000 1.193 70 P CA 2.135 65.240 63.100 0.008 0.000 0.763 70 P CB 0.799 32.511 31.700 0.019 0.000 0.810 71 G N 1.075 109.873 108.800 -0.003 0.000 2.391 71 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.204 71 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.204 71 G C 0.069 174.962 174.900 -0.012 0.000 1.012 71 G CA -0.122 44.975 45.100 -0.005 0.000 0.651 71 G HN 0.504 nan 8.290 nan 0.000 0.494 72 V N 2.726 122.629 119.914 -0.019 0.000 3.003 72 V HA 0.589 4.708 4.120 -0.001 0.000 0.305 72 V C 1.187 177.264 176.094 -0.028 0.000 1.078 72 V CA 0.395 62.678 62.300 -0.027 0.000 1.083 72 V CB 1.215 33.015 31.823 -0.039 0.000 1.039 72 V HN 0.830 nan 8.190 nan 0.000 0.481 73 T N -1.149 113.388 114.554 -0.029 0.000 2.944 73 T HA 0.294 4.644 4.350 -0.001 0.000 0.284 73 T C 1.169 175.849 174.700 -0.034 0.000 1.010 73 T CA 0.123 62.207 62.100 -0.027 0.000 1.025 73 T CB 1.335 70.189 68.868 -0.023 0.000 1.079 73 T HN 0.863 nan 8.240 nan 0.000 0.516 74 T N -1.991 112.545 114.554 -0.031 0.000 2.951 74 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 74 T C 1.428 176.108 174.700 -0.033 0.000 1.073 74 T CA 1.238 63.317 62.100 -0.035 0.000 1.134 74 T CB -0.668 68.182 68.868 -0.029 0.000 0.884 74 T HN 0.712 nan 8.240 nan 0.000 0.479 75 D N 1.517 121.898 120.400 -0.031 0.000 2.149 75 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 75 D C 2.159 178.434 176.300 -0.042 0.000 0.990 75 D CA 1.188 55.166 54.000 -0.038 0.000 0.839 75 D CB -0.195 40.581 40.800 -0.039 0.000 0.948 75 D HN 0.482 nan 8.370 nan 0.000 0.460 76 E N -0.160 120.016 120.200 -0.040 0.000 2.106 76 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 76 E C 2.063 178.636 176.600 -0.045 0.000 0.984 76 E CA 0.844 57.219 56.400 -0.041 0.000 0.806 76 E CB -0.283 29.394 29.700 -0.038 0.000 0.750 76 E HN 0.395 nan 8.360 nan 0.000 0.458 77 L N 0.304 121.495 121.223 -0.053 0.000 2.046 77 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 77 L C 2.301 179.145 176.870 -0.042 0.000 1.077 77 L CA 1.772 56.572 54.840 -0.067 0.000 0.747 77 L CB -0.586 41.425 42.059 -0.080 0.000 0.896 77 L HN 0.237 nan 8.230 nan 0.000 0.432 78 D N -0.001 120.382 120.400 -0.027 0.000 2.117 78 D HA -0.196 4.443 4.640 -0.001 0.000 0.197 78 D C 2.364 178.669 176.300 0.007 0.000 0.987 78 D CA 1.176 55.174 54.000 -0.003 0.000 0.829 78 D CB 0.090 40.884 40.800 -0.011 0.000 0.961 78 D HN 0.019 nan 8.370 nan 0.000 0.460 79 R N -0.192 120.292 120.500 -0.027 0.000 2.083 79 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 79 R C 2.190 178.506 176.300 0.026 0.000 1.137 79 R CA 1.044 57.126 56.100 -0.031 0.000 0.951 79 R CB -0.251 30.022 30.300 -0.045 0.000 0.851 79 R HN 0.341 nan 8.270 nan 0.000 0.434 80 I N 0.218 120.795 120.570 0.012 0.000 2.252 80 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 80 I C 2.498 178.650 176.117 0.058 0.000 1.102 80 I CA 1.220 62.536 61.300 0.026 0.000 1.385 80 I CB -1.401 36.589 38.000 -0.016 0.000 1.064 80 I HN 0.146 nan 8.210 nan 0.000 0.414 81 A N 0.085 122.926 122.820 0.035 0.000 1.877 81 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 81 A C 2.297 179.939 177.584 0.095 0.000 1.186 81 A CA 2.017 54.078 52.037 0.040 0.000 0.620 81 A CB -1.187 17.816 19.000 0.005 0.000 0.822 81 A HN 0.544 nan 8.150 nan 0.000 0.443 82 H N -0.209 118.853 119.070 -0.014 0.000 2.319 82 H HA -0.216 4.340 4.556 -0.000 0.000 0.297 82 H C 2.079 177.393 175.328 -0.024 0.000 1.097 82 H CA 2.296 58.319 56.048 -0.041 0.000 1.285 82 H CB -0.101 29.625 29.762 -0.059 0.000 1.368 82 H HN 0.659 nan 8.280 nan 0.000 0.495 83 E N -0.976 119.337 120.200 0.187 0.000 2.077 83 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 83 E C 1.960 178.596 176.600 0.060 0.000 0.989 83 E CA 1.234 57.702 56.400 0.113 0.000 0.800 83 E CB -0.382 29.379 29.700 0.101 0.000 0.746 83 E HN 0.680 nan 8.360 nan 0.000 0.452 84 Y N 1.032 121.319 120.300 -0.021 0.000 2.242 84 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 84 Y C 1.927 177.791 175.900 -0.059 0.000 1.137 84 Y CA 1.534 59.615 58.100 -0.031 0.000 1.181 84 Y CB -0.039 38.406 38.460 -0.026 0.000 0.989 84 Y HN 0.040 nan 8.280 nan 0.000 0.527 85 L N -1.512 119.763 121.223 0.087 0.000 2.005 85 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 85 L C 2.358 179.135 176.870 -0.155 0.000 1.072 85 L CA 1.232 56.053 54.840 -0.031 0.000 0.744 85 L CB -0.909 41.078 42.059 -0.120 0.000 0.895 85 L HN 0.043 nan 8.230 nan 0.000 0.433 86 V N -0.080 119.697 119.914 -0.228 0.000 2.407 86 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 86 V C 1.920 177.932 176.094 -0.138 0.000 1.055 86 V CA 1.952 64.107 62.300 -0.242 0.000 1.049 86 V CB -0.531 31.137 31.823 -0.259 0.000 0.662 86 V HN 0.420 nan 8.190 nan 0.000 0.455 87 D N 0.033 120.363 120.400 -0.117 0.000 2.218 87 D HA -0.103 4.536 4.640 -0.001 0.000 0.204 87 D C 1.670 177.909 176.300 -0.102 0.000 0.976 87 D CA 0.911 54.854 54.000 -0.095 0.000 0.853 87 D CB -0.189 40.517 40.800 -0.155 0.000 0.939 87 D HN 0.393 nan 8.370 nan 0.000 0.481 88 N N -0.590 118.015 118.700 -0.159 0.000 2.251 88 N HA 0.130 4.869 4.740 -0.001 0.000 0.217 88 N C 0.790 176.287 175.510 -0.021 0.000 1.124 88 N CA 0.499 53.478 53.050 -0.119 0.000 0.843 88 N CB 1.298 39.663 38.487 -0.203 0.000 1.024 88 N HN 0.139 nan 8.380 nan 0.000 0.501 89 G N 0.653 109.448 108.800 -0.008 0.000 2.147 89 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 89 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 89 G C 0.069 174.883 174.900 -0.143 0.000 1.005 89 G CA 0.352 45.436 45.100 -0.026 0.000 0.713 89 G HN 0.549 nan 8.290 nan 0.000 0.515 90 A N -0.722 122.012 122.820 -0.143 0.000 2.325 90 A HA 0.766 5.085 4.320 -0.001 0.000 0.333 90 A C -0.511 177.005 177.584 -0.113 0.000 1.155 90 A CA -0.682 51.294 52.037 -0.102 0.000 0.814 90 A CB 1.217 20.182 19.000 -0.059 0.000 1.206 90 A HN 1.226 nan 8.150 nan 0.000 0.482 91 Y N 2.454 122.683 120.300 -0.118 0.000 2.310 91 Y HA 0.504 5.053 4.550 -0.001 0.000 0.326 91 Y C -2.418 173.441 175.900 -0.068 0.000 1.151 91 Y CA -2.067 55.968 58.100 -0.107 0.000 1.195 91 Y CB 1.485 39.930 38.460 -0.024 0.000 1.210 91 Y HN 0.414 nan 8.280 nan 0.000 0.483 92 P HA 0.137 nan 4.420 nan 0.000 0.279 92 P C -0.012 177.285 177.300 -0.006 0.000 1.318 92 P CA 0.302 63.249 63.100 -0.255 0.000 0.819 92 P CB 1.097 32.605 31.700 -0.319 0.000 0.927 93 S N 1.839 117.598 115.700 0.097 0.000 2.419 93 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 93 S C 1.796 176.564 174.600 0.280 0.000 1.019 93 S CA 2.053 60.357 58.200 0.173 0.000 0.982 93 S CB -0.955 62.074 63.200 -0.286 0.000 0.789 93 S HN 0.609 nan 8.310 nan 0.000 0.490 94 T N -0.205 114.457 114.554 0.181 0.000 3.035 94 T HA 0.107 4.456 4.350 -0.001 0.000 0.268 94 T C 0.617 175.570 174.700 0.421 0.000 1.109 94 T CA 0.046 62.287 62.100 0.235 0.000 1.119 94 T CB -0.420 68.402 68.868 -0.076 0.000 0.900 94 T HN 0.166 nan 8.240 nan 0.000 0.503 95 L N 2.616 124.069 121.223 0.384 0.000 2.515 95 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 95 L C 1.215 178.386 176.870 0.502 0.000 1.131 95 L CA 0.977 56.033 54.840 0.361 0.000 0.905 95 L CB -0.622 41.505 42.059 0.113 0.000 1.246 95 L HN 0.548 nan 8.230 nan 0.000 0.463 96 G N 3.127 112.178 108.800 0.420 0.000 2.141 96 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.242 96 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.242 96 G C -0.142 175.069 174.900 0.517 0.000 0.982 96 G CA 0.153 45.493 45.100 0.400 0.000 0.662 96 G HN 0.686 nan 8.290 nan 0.000 0.527 97 Y N 1.867 122.386 120.300 0.366 0.000 2.452 97 Y HA 0.460 5.009 4.550 -0.002 0.000 0.348 97 Y C 1.312 177.325 175.900 0.189 0.000 0.985 97 Y CA -0.315 57.861 58.100 0.128 0.000 1.214 97 Y CB 0.235 38.694 38.460 -0.000 0.000 1.136 97 Y HN 0.320 nan 8.280 nan 0.000 0.523 98 K N 4.522 124.824 120.400 -0.164 0.000 3.020 98 K HA -0.265 4.054 4.320 -0.001 0.000 0.266 98 K C 0.932 177.659 176.600 0.210 0.000 1.067 98 K CA 0.899 57.119 56.287 -0.112 0.000 0.780 98 K CB -1.673 30.607 32.500 -0.367 0.000 1.220 98 K HN 1.265 nan 8.250 nan 0.000 0.483 99 G N 0.008 108.962 108.800 0.258 0.000 2.175 99 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.244 99 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.244 99 G C 0.091 175.203 174.900 0.353 0.000 0.982 99 G CA 0.084 45.354 45.100 0.284 0.000 0.641 99 G HN 0.361 nan 8.290 nan 0.000 0.527 100 F N 3.418 123.504 119.950 0.227 0.000 2.608 100 F HA 0.391 4.917 4.527 -0.001 0.000 0.380 100 F C 0.015 175.787 175.800 -0.045 0.000 1.083 100 F CA -0.754 57.150 58.000 -0.161 0.000 1.266 100 F CB 1.037 39.678 39.000 -0.599 0.000 1.076 100 F HN -0.009 nan 8.300 nan 0.000 0.574 101 P HA -0.032 nan 4.420 nan 0.000 0.245 101 P C -0.318 176.812 177.300 -0.284 0.000 1.206 101 P CA 0.921 63.812 63.100 -0.349 0.000 0.781 101 P CB 0.496 32.009 31.700 -0.312 0.000 0.994 102 K N -0.988 119.181 120.400 -0.386 0.000 2.279 102 K HA 0.417 4.736 4.320 -0.001 0.000 0.238 102 K C 0.928 177.674 176.600 0.243 0.000 1.084 102 K CA -0.671 55.593 56.287 -0.040 0.000 0.885 102 K CB 0.709 33.163 32.500 -0.076 0.000 1.319 102 K HN -0.310 nan 8.250 nan 0.000 0.494 103 S N -0.111 115.698 115.700 0.182 0.000 2.535 103 S HA 0.078 4.547 4.470 -0.001 0.000 0.214 103 S C 0.565 175.227 174.600 0.104 0.000 0.980 103 S CA -0.348 57.944 58.200 0.154 0.000 0.907 103 S CB -0.480 62.846 63.200 0.210 0.000 0.790 103 S HN 0.645 nan 8.310 nan 0.000 0.510 104 C N -1.060 118.321 119.300 0.134 0.000 3.306 104 C HA 0.736 5.195 4.460 -0.001 0.000 0.335 104 C C -0.943 174.091 174.990 0.075 0.000 1.382 104 C CA -1.603 57.444 59.018 0.049 0.000 1.254 104 C CB 0.467 28.220 27.740 0.023 0.000 1.555 104 C HN 0.204 nan 8.230 nan 0.000 0.463 105 C N 2.365 121.652 119.300 -0.022 0.000 2.329 105 C HA 0.852 5.311 4.460 -0.001 0.000 0.329 105 C C 0.563 175.550 174.990 -0.005 0.000 1.275 105 C CA 0.025 59.044 59.018 0.001 0.000 1.726 105 C CB 0.693 28.378 27.740 -0.092 0.000 2.291 105 C HN 1.045 nan 8.230 nan 0.000 0.514 106 T N 0.449 115.005 114.554 0.003 0.000 2.791 106 T HA 0.551 4.900 4.350 -0.001 0.000 0.288 106 T C -0.415 174.237 174.700 -0.080 0.000 0.999 106 T CA -0.335 61.742 62.100 -0.039 0.000 0.952 106 T CB 0.923 69.772 68.868 -0.031 0.000 0.938 106 T HN 0.516 nan 8.240 nan 0.000 0.444 107 S N 3.847 119.473 115.700 -0.123 0.000 2.622 107 S HA 0.416 4.886 4.470 -0.001 0.000 0.283 107 S C -0.008 174.458 174.600 -0.223 0.000 1.197 107 S CA -0.748 57.341 58.200 -0.186 0.000 1.146 107 S CB 0.131 63.206 63.200 -0.209 0.000 1.007 107 S HN 0.636 nan 8.310 nan 0.000 0.478 108 L N 3.384 124.462 121.223 -0.242 0.000 2.395 108 L HA 0.339 4.679 4.340 -0.001 0.000 0.269 108 L C 1.057 177.641 176.870 -0.477 0.000 1.133 108 L CA -0.472 54.173 54.840 -0.325 0.000 0.812 108 L CB 0.340 42.233 42.059 -0.277 0.000 1.125 108 L HN 0.579 nan 8.230 nan 0.000 0.452 109 N N 1.966 120.209 118.700 -0.760 0.000 1.366 109 N HA -0.349 4.390 4.740 -0.001 0.000 0.141 109 N C 1.093 176.203 175.510 -0.668 0.000 0.460 109 N CA 2.080 54.356 53.050 -1.290 0.000 1.090 109 N CB -0.729 36.656 38.487 -1.836 0.000 1.396 109 N HN 0.850 nan 8.380 nan 0.000 0.443 110 E N 2.318 122.242 120.200 -0.460 0.000 2.511 110 E HA 0.027 4.376 4.350 -0.001 0.000 0.196 110 E C -0.088 176.420 176.600 -0.154 0.000 1.066 110 E CA 0.238 56.566 56.400 -0.121 0.000 0.871 110 E CB -0.186 29.550 29.700 0.060 0.000 0.863 110 E HN 0.338 nan 8.360 nan 0.000 0.520 111 V N 2.797 122.560 119.914 -0.252 0.000 2.405 111 V HA 0.034 4.154 4.120 -0.001 0.000 0.264 111 V C 1.809 177.730 176.094 -0.289 0.000 1.048 111 V CA -0.146 61.973 62.300 -0.301 0.000 0.966 111 V CB 0.581 32.197 31.823 -0.344 0.000 1.015 111 V HN 0.192 nan 8.190 nan 0.000 0.477 112 I N 3.966 124.350 120.570 -0.310 0.000 2.179 112 I HA -0.090 4.079 4.170 -0.001 0.000 0.242 112 I C 1.015 176.870 176.117 -0.437 0.000 1.088 112 I CA 1.449 62.541 61.300 -0.347 0.000 1.357 112 I CB 0.008 37.754 38.000 -0.425 0.000 1.051 112 I HN 0.877 nan 8.210 nan 0.000 0.409 113 C N -3.036 115.942 119.300 -0.536 0.000 3.176 113 C HA 0.329 4.788 4.460 -0.001 0.000 0.343 113 C C 0.319 175.058 174.990 -0.418 0.000 1.332 113 C CA -0.909 57.782 59.018 -0.545 0.000 1.200 113 C CB 1.120 28.318 27.740 -0.903 0.000 1.440 113 C HN 0.698 nan 8.230 nan 0.000 0.458 114 H N -0.855 118.091 119.070 -0.206 0.000 2.992 114 H HA -0.129 4.426 4.556 -0.002 0.000 0.266 114 H C 0.968 176.295 175.328 -0.001 0.000 1.200 114 H CA 0.563 56.553 56.048 -0.097 0.000 1.135 114 H CB -1.358 28.442 29.762 0.063 0.000 1.282 114 H HN 1.307 nan 8.280 nan 0.000 0.351 115 G N 0.853 109.657 108.800 0.007 0.000 2.491 115 G HA2 0.363 4.322 3.960 -0.001 0.000 0.238 115 G HA3 0.363 4.322 3.960 -0.001 0.000 0.238 115 G C 0.274 175.237 174.900 0.104 0.000 1.277 115 G CA -0.260 44.818 45.100 -0.038 0.000 0.851 115 G HN 0.316 nan 8.290 nan 0.000 0.573 116 I N 3.132 123.752 120.570 0.083 0.000 2.315 116 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 116 I C -1.980 174.143 176.117 0.009 0.000 1.006 116 I CA -2.018 59.302 61.300 0.033 0.000 1.265 116 I CB 2.031 39.976 38.000 -0.092 0.000 1.387 116 I HN 0.235 nan 8.210 nan 0.000 0.475 117 P HA -0.009 nan 4.420 nan 0.000 0.264 117 P C -1.203 176.083 177.300 -0.023 0.000 1.183 117 P CA 0.356 63.450 63.100 -0.010 0.000 0.763 117 P CB 0.448 32.141 31.700 -0.011 0.000 0.807 118 D N -0.486 119.909 120.400 -0.009 0.000 3.309 118 D HA 0.077 4.716 4.640 -0.001 0.000 0.335 118 D C 0.539 176.835 176.300 -0.006 0.000 1.393 118 D CA -0.366 53.631 54.000 -0.005 0.000 0.963 118 D CB -0.571 40.243 40.800 0.023 0.000 1.431 118 D HN 0.158 nan 8.370 nan 0.000 0.583 119 S N -1.437 114.262 115.700 -0.002 0.000 2.515 119 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 119 S C 0.698 175.297 174.600 -0.001 0.000 0.987 119 S CA 0.261 58.458 58.200 -0.006 0.000 0.936 119 S CB -1.075 62.121 63.200 -0.007 0.000 0.766 119 S HN 0.545 nan 8.310 nan 0.000 0.528 120 T N 3.237 117.797 114.554 0.011 0.000 2.819 120 T HA 0.161 4.510 4.350 -0.001 0.000 0.282 120 T C -0.121 174.577 174.700 -0.003 0.000 1.013 120 T CA 0.224 62.332 62.100 0.014 0.000 1.159 120 T CB 0.204 69.090 68.868 0.029 0.000 1.007 120 T HN 0.151 nan 8.240 nan 0.000 0.514 121 V N 6.093 126.005 119.914 -0.003 0.000 2.394 121 V HA 0.341 4.460 4.120 -0.001 0.000 0.282 121 V C 0.644 176.730 176.094 -0.013 0.000 1.031 121 V CA -0.813 61.482 62.300 -0.009 0.000 0.881 121 V CB 1.301 33.122 31.823 -0.004 0.000 0.982 121 V HN 0.750 nan 8.190 nan 0.000 0.451 122 I N 4.552 125.109 120.570 -0.022 0.000 2.556 122 I HA 0.225 4.394 4.170 -0.001 0.000 0.284 122 I C 0.659 176.771 176.117 -0.008 0.000 1.114 122 I CA 0.534 61.817 61.300 -0.029 0.000 1.418 122 I CB 0.968 38.945 38.000 -0.037 0.000 1.394 122 I HN 0.648 nan 8.210 nan 0.000 0.552 123 T N 3.370 117.925 114.554 0.001 0.000 2.950 123 T HA 0.172 4.521 4.350 -0.001 0.000 0.288 123 T C -0.523 174.205 174.700 0.047 0.000 1.035 123 T CA -0.696 61.421 62.100 0.028 0.000 1.028 123 T CB 1.342 70.237 68.868 0.045 0.000 1.109 123 T HN 0.524 nan 8.240 nan 0.000 0.514 124 D N -0.275 120.159 120.400 0.056 0.000 2.533 124 D HA 0.354 4.993 4.640 -0.001 0.000 0.236 124 D C 1.407 177.774 176.300 0.112 0.000 1.137 124 D CA 1.985 56.027 54.000 0.071 0.000 0.867 124 D CB -0.154 40.682 40.800 0.060 0.000 1.170 124 D HN 0.845 nan 8.370 nan 0.000 0.474 125 G N 3.115 111.994 108.800 0.133 0.000 2.241 125 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 125 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 125 G C 0.197 175.291 174.900 0.324 0.000 0.998 125 G CA 0.156 45.384 45.100 0.213 0.000 0.621 125 G HN 0.628 nan 8.290 nan 0.000 0.519 126 D N 0.916 121.424 120.400 0.180 0.000 2.360 126 D HA 0.547 5.186 4.640 -0.001 0.000 0.242 126 D C 1.167 177.448 176.300 -0.032 0.000 1.184 126 D CA 0.715 54.700 54.000 -0.024 0.000 0.930 126 D CB 0.983 41.682 40.800 -0.169 0.000 1.161 126 D HN 0.834 nan 8.370 nan 0.000 0.447 127 I N -2.508 117.908 120.570 -0.256 0.000 2.646 127 I HA 0.665 4.834 4.170 -0.001 0.000 0.299 127 I C -0.984 175.006 176.117 -0.211 0.000 1.036 127 I CA -1.050 60.170 61.300 -0.132 0.000 1.074 127 I CB 2.256 40.228 38.000 -0.047 0.000 1.258 127 I HN 0.043 nan 8.210 nan 0.000 0.430 128 V N 5.192 125.047 119.914 -0.097 0.000 2.668 128 V HA 0.396 4.515 4.120 -0.001 0.000 0.304 128 V C -1.147 174.922 176.094 -0.042 0.000 1.071 128 V CA -0.391 61.849 62.300 -0.101 0.000 0.894 128 V CB 1.885 33.666 31.823 -0.071 0.000 1.008 128 V HN 0.967 nan 8.190 nan 0.000 0.425 129 N N 6.360 124.984 118.700 -0.127 0.000 2.499 129 N HA 0.473 5.212 4.740 -0.001 0.000 0.281 129 N C -1.077 174.400 175.510 -0.055 0.000 1.098 129 N CA -0.257 52.702 53.050 -0.152 0.000 0.979 129 N CB 1.278 39.627 38.487 -0.230 0.000 1.121 129 N HN 0.702 nan 8.380 nan 0.000 0.466 130 I N 1.871 122.455 120.570 0.023 0.000 2.465 130 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 130 I C -0.684 175.430 176.117 -0.005 0.000 1.014 130 I CA -0.797 60.519 61.300 0.028 0.000 1.093 130 I CB 1.932 39.975 38.000 0.073 0.000 1.267 130 I HN 0.387 nan 8.210 nan 0.000 0.431 131 D N 6.266 126.651 120.400 -0.024 0.000 2.549 131 D HA 0.477 5.116 4.640 -0.001 0.000 0.251 131 D C -1.322 174.970 176.300 -0.013 0.000 1.153 131 D CA -0.224 53.762 54.000 -0.022 0.000 0.861 131 D CB 2.130 42.918 40.800 -0.020 0.000 1.207 131 D HN 0.105 nan 8.370 nan 0.000 0.543 132 V N 3.106 123.018 119.914 -0.004 0.000 2.540 132 V HA 0.590 4.709 4.120 -0.001 0.000 0.302 132 V C 0.174 176.264 176.094 -0.008 0.000 1.035 132 V CA -0.560 61.734 62.300 -0.009 0.000 0.873 132 V CB 2.084 33.897 31.823 -0.017 0.000 0.992 132 V HN 0.594 nan 8.190 nan 0.000 0.428 133 T N 3.442 117.974 114.554 -0.037 0.000 2.861 133 T HA 0.782 5.131 4.350 -0.001 0.000 0.287 133 T C -0.285 174.374 174.700 -0.070 0.000 1.003 133 T CA -0.380 61.664 62.100 -0.093 0.000 0.977 133 T CB 1.829 70.512 68.868 -0.308 0.000 0.996 133 T HN 0.959 nan 8.240 nan 0.000 0.448 134 A N 2.399 125.200 122.820 -0.032 0.000 2.350 134 A HA 0.762 5.081 4.320 -0.001 0.000 0.324 134 A C -1.701 175.899 177.584 0.027 0.000 1.118 134 A CA -0.666 51.371 52.037 -0.000 0.000 0.783 134 A CB 0.956 19.956 19.000 0.000 0.000 1.236 134 A HN 0.837 nan 8.150 nan 0.000 0.457 135 Y N 2.206 122.427 120.300 -0.131 0.000 2.326 135 Y HA 0.717 5.266 4.550 -0.002 0.000 0.331 135 Y C -0.957 174.837 175.900 -0.176 0.000 0.962 135 Y CA -1.005 56.926 58.100 -0.281 0.000 1.167 135 Y CB 1.079 39.343 38.460 -0.326 0.000 1.148 135 Y HN 0.729 nan 8.280 nan 0.000 0.463 136 I N 4.470 124.710 120.570 -0.549 0.000 2.787 136 I HA 0.496 4.665 4.170 -0.001 0.000 0.294 136 I C 0.382 176.233 176.117 -0.442 0.000 1.365 136 I CA -0.160 60.889 61.300 -0.418 0.000 1.029 136 I CB 2.060 39.951 38.000 -0.181 0.000 1.313 136 I HN 0.777 nan 8.210 nan 0.000 0.431 137 G N 4.384 112.973 108.800 -0.353 0.000 2.249 137 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.273 137 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.273 137 G C 1.049 175.746 174.900 -0.338 0.000 1.036 137 G CA 0.626 45.572 45.100 -0.256 0.000 0.824 137 G HN 2.182 nan 8.290 nan 0.000 0.504 138 G N -3.146 105.277 108.800 -0.627 0.000 2.168 138 G HA2 0.093 4.052 3.960 -0.001 0.000 0.263 138 G HA3 0.093 4.052 3.960 -0.001 0.000 0.263 138 G C 0.871 175.568 174.900 -0.338 0.000 0.977 138 G CA 1.541 46.343 45.100 -0.498 0.000 0.659 138 G HN 2.400 nan 8.290 nan 0.000 0.533 139 V N -3.837 115.791 119.914 -0.476 0.000 3.102 139 V HA 0.882 5.001 4.120 -0.001 0.000 0.312 139 V C -0.119 175.854 176.094 -0.202 0.000 1.135 139 V CA -1.640 60.573 62.300 -0.146 0.000 1.022 139 V CB 1.955 33.749 31.823 -0.049 0.000 1.056 139 V HN 0.319 nan 8.190 nan 0.000 0.436 140 H N 0.496 119.622 119.070 0.094 0.000 2.573 140 H HA 0.780 5.335 4.556 -0.002 0.000 0.351 140 H C -0.115 175.204 175.328 -0.014 0.000 1.163 140 H CA -0.025 56.043 56.048 0.034 0.000 1.205 140 H CB 2.370 32.104 29.762 -0.048 0.000 1.605 140 H HN 1.163 nan 8.280 nan 0.000 0.525 141 G N 1.013 109.860 108.800 0.078 0.000 2.643 141 G HA2 0.296 4.255 3.960 -0.001 0.000 0.305 141 G HA3 0.296 4.255 3.960 -0.001 0.000 0.305 141 G C -1.409 173.510 174.900 0.030 0.000 1.387 141 G CA -0.406 44.721 45.100 0.044 0.000 0.982 141 G HN 0.507 nan 8.290 nan 0.000 0.501 142 D N 0.241 120.670 120.400 0.050 0.000 2.757 142 D HA 0.709 5.348 4.640 -0.001 0.000 0.249 142 D C -0.654 175.684 176.300 0.063 0.000 1.168 142 D CA -0.209 53.833 54.000 0.070 0.000 0.870 142 D CB 2.350 43.246 40.800 0.160 0.000 1.411 142 D HN 0.392 nan 8.370 nan 0.000 0.525 143 T N 2.115 116.692 114.554 0.039 0.000 2.885 143 T HA 0.652 5.001 4.350 -0.001 0.000 0.322 143 T C -1.889 172.789 174.700 -0.038 0.000 1.387 143 T CA -0.680 61.416 62.100 -0.008 0.000 1.041 143 T CB 0.857 69.730 68.868 0.007 0.000 1.287 143 T HN 0.634 nan 8.240 nan 0.000 0.491 144 N N 1.399 120.036 118.700 -0.105 0.000 2.823 144 N HA 0.830 5.569 4.740 -0.001 0.000 0.251 144 N C -1.555 173.791 175.510 -0.274 0.000 1.392 144 N CA -0.482 52.490 53.050 -0.130 0.000 0.864 144 N CB 1.611 40.029 38.487 -0.114 0.000 1.481 144 N HN 0.942 nan 8.380 nan 0.000 0.508 145 A N -0.307 122.271 122.820 -0.403 0.000 2.612 145 A HA 0.757 5.076 4.320 -0.001 0.000 0.293 145 A C -1.386 175.572 177.584 -1.044 0.000 1.075 145 A CA -0.715 50.755 52.037 -0.945 0.000 0.680 145 A CB 1.206 19.812 19.000 -0.656 0.000 1.279 145 A HN 0.648 nan 8.150 nan 0.000 0.411 146 T N 1.435 115.097 114.554 -1.486 0.000 2.794 146 T HA 0.663 5.012 4.350 -0.001 0.000 0.280 146 T C -1.107 173.188 174.700 -0.674 0.000 0.987 146 T CA 0.233 61.866 62.100 -0.778 0.000 0.993 146 T CB 0.065 68.589 68.868 -0.573 0.000 0.939 146 T HN 0.327 nan 8.240 nan 0.000 0.449 147 F N 4.362 124.240 119.950 -0.120 0.000 2.495 147 F HA 0.476 5.003 4.527 -0.000 0.000 0.327 147 F C -2.032 173.757 175.800 -0.020 0.000 1.103 147 F CA -2.709 55.270 58.000 -0.036 0.000 0.949 147 F CB 1.641 40.614 39.000 -0.047 0.000 1.142 147 F HN 0.286 nan 8.300 nan 0.000 0.457 148 P HA 0.364 nan 4.420 nan 0.000 0.278 148 P C -1.373 175.997 177.300 0.117 0.000 1.238 148 P CA -0.363 62.816 63.100 0.131 0.000 0.794 148 P CB 1.700 33.475 31.700 0.125 0.000 0.955 149 A N 2.544 125.418 122.820 0.090 0.000 2.285 149 A HA 0.684 5.003 4.320 -0.001 0.000 0.310 149 A C 0.740 178.367 177.584 0.073 0.000 1.266 149 A CA 0.111 52.187 52.037 0.064 0.000 0.832 149 A CB -0.017 19.002 19.000 0.032 0.000 1.163 149 A HN 0.869 nan 8.150 nan 0.000 0.499 150 G N 1.602 110.440 108.800 0.063 0.000 2.528 150 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.262 150 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.262 150 G C -0.009 174.934 174.900 0.072 0.000 1.200 150 G CA 0.259 45.395 45.100 0.060 0.000 0.951 150 G HN 0.975 nan 8.290 nan 0.000 0.566 151 D N 1.065 121.508 120.400 0.071 0.000 2.435 151 D HA 0.401 5.040 4.640 -0.001 0.000 0.230 151 D C 0.655 177.013 176.300 0.097 0.000 1.215 151 D CA -0.047 53.996 54.000 0.071 0.000 0.947 151 D CB 0.390 41.223 40.800 0.055 0.000 1.048 151 D HN 0.348 nan 8.370 nan 0.000 0.512 152 V N 2.767 122.750 119.914 0.114 0.000 2.607 152 V HA 0.378 4.497 4.120 -0.001 0.000 0.289 152 V C 0.996 177.163 176.094 0.122 0.000 1.053 152 V CA -1.008 61.391 62.300 0.165 0.000 0.996 152 V CB 1.244 33.184 31.823 0.195 0.000 0.995 152 V HN 0.652 nan 8.190 nan 0.000 0.476 153 A N 2.750 125.646 122.820 0.126 0.000 2.498 153 A HA 0.094 4.413 4.320 -0.001 0.000 0.239 153 A C 1.148 178.711 177.584 -0.036 0.000 1.068 153 A CA 0.062 52.097 52.037 -0.002 0.000 0.766 153 A CB -0.269 18.652 19.000 -0.132 0.000 1.003 153 A HN 1.010 nan 8.150 nan 0.000 0.497 154 D N 0.296 120.662 120.400 -0.057 0.000 2.149 154 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 154 D C 1.767 178.018 176.300 -0.081 0.000 1.001 154 D CA 2.171 56.141 54.000 -0.050 0.000 0.849 154 D CB 0.076 40.845 40.800 -0.051 0.000 0.939 154 D HN 0.847 nan 8.370 nan 0.000 0.449 155 E N -0.954 119.132 120.200 -0.190 0.000 2.118 155 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 155 E C 1.686 178.186 176.600 -0.167 0.000 0.992 155 E CA 1.227 57.492 56.400 -0.225 0.000 0.804 155 E CB -0.011 29.445 29.700 -0.407 0.000 0.741 155 E HN 0.594 nan 8.360 nan 0.000 0.458 156 H N -0.955 118.093 119.070 -0.036 0.000 2.403 156 H HA 0.094 4.650 4.556 -0.001 0.000 0.298 156 H C 2.318 177.678 175.328 0.053 0.000 1.059 156 H CA 0.732 56.796 56.048 0.026 0.000 1.363 156 H CB 0.196 30.006 29.762 0.081 0.000 1.410 156 H HN 0.017 nan 8.280 nan 0.000 0.528 157 R N 0.519 121.108 120.500 0.148 0.000 2.081 157 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 157 R C 2.175 178.510 176.300 0.058 0.000 1.131 157 R CA 1.095 57.254 56.100 0.098 0.000 0.960 157 R CB -0.249 30.090 30.300 0.065 0.000 0.856 157 R HN 0.277 nan 8.270 nan 0.000 0.436 158 L N 0.501 121.743 121.223 0.032 0.000 2.083 158 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 158 L C 2.423 179.318 176.870 0.040 0.000 1.083 158 L CA 0.719 55.562 54.840 0.005 0.000 0.752 158 L CB -0.408 41.646 42.059 -0.009 0.000 0.899 158 L HN 0.214 nan 8.230 nan 0.000 0.433 159 L N -0.662 120.586 121.223 0.043 0.000 2.017 159 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 159 L C 2.356 179.229 176.870 0.005 0.000 1.073 159 L CA 1.666 56.454 54.840 -0.087 0.000 0.745 159 L CB -0.402 41.575 42.059 -0.136 0.000 0.894 159 L HN -0.097 nan 8.230 nan 0.000 0.432 160 V N 0.135 120.096 119.914 0.079 0.000 2.261 160 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 160 V C 2.317 178.473 176.094 0.104 0.000 1.047 160 V CA 2.084 64.482 62.300 0.163 0.000 1.015 160 V CB -0.824 31.096 31.823 0.161 0.000 0.642 160 V HN 0.477 nan 8.190 nan 0.000 0.446 161 D N -0.219 120.196 120.400 0.025 0.000 2.144 161 D HA -0.135 4.504 4.640 -0.001 0.000 0.199 161 D C 2.404 178.677 176.300 -0.045 0.000 0.984 161 D CA 1.163 55.131 54.000 -0.053 0.000 0.834 161 D CB -0.256 40.520 40.800 -0.040 0.000 0.955 161 D HN 0.372 nan 8.370 nan 0.000 0.465 162 R N -0.140 120.381 120.500 0.035 0.000 2.148 162 R HA 0.013 4.352 4.340 -0.001 0.000 0.223 162 R C 2.142 178.589 176.300 0.246 0.000 1.088 162 R CA 0.981 57.192 56.100 0.184 0.000 0.985 162 R CB -0.091 30.296 30.300 0.144 0.000 0.880 162 R HN 0.086 nan 8.270 nan 0.000 0.451 163 T N 0.325 114.955 114.554 0.128 0.000 2.857 163 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 163 T C 1.703 176.375 174.700 -0.048 0.000 1.048 163 T CA 0.857 63.038 62.100 0.134 0.000 1.139 163 T CB -0.048 68.945 68.868 0.208 0.000 0.874 163 T HN 0.250 nan 8.240 nan 0.000 0.455 164 R N 1.025 121.271 120.500 -0.423 0.000 2.073 164 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 164 R C 2.412 178.472 176.300 -0.400 0.000 1.134 164 R CA 1.817 57.358 56.100 -0.933 0.000 0.952 164 R CB -0.198 29.347 30.300 -1.259 0.000 0.850 164 R HN 0.230 nan 8.270 nan 0.000 0.433 165 E N 0.446 120.496 120.200 -0.249 0.000 2.077 165 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 165 E C 1.677 178.097 176.600 -0.300 0.000 0.989 165 E CA 1.754 58.013 56.400 -0.235 0.000 0.800 165 E CB -0.253 29.345 29.700 -0.170 0.000 0.746 165 E HN 0.451 nan 8.360 nan 0.000 0.452 166 A N -0.404 122.317 122.820 -0.165 0.000 1.902 166 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 166 A C 2.463 180.005 177.584 -0.069 0.000 1.181 166 A CA 2.192 54.169 52.037 -0.100 0.000 0.623 166 A CB -1.135 17.984 19.000 0.199 0.000 0.818 166 A HN 0.381 nan 8.150 nan 0.000 0.443 167 T N 0.093 114.615 114.554 -0.053 0.000 2.708 167 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 167 T C 1.966 176.657 174.700 -0.016 0.000 1.037 167 T CA 1.752 63.844 62.100 -0.013 0.000 1.146 167 T CB -0.263 68.605 68.868 0.000 0.000 0.865 167 T HN 0.292 nan 8.240 nan 0.000 0.435 168 M N 0.973 120.531 119.600 -0.071 0.000 2.132 168 M HA 0.052 4.531 4.480 -0.001 0.000 0.263 168 M C 2.260 178.517 176.300 -0.071 0.000 1.065 168 M CA 1.324 56.587 55.300 -0.061 0.000 1.122 168 M CB -1.094 31.448 32.600 -0.097 0.000 1.365 168 M HN 0.195 nan 8.290 nan 0.000 0.411 169 R N -0.159 120.269 120.500 -0.120 0.000 2.096 169 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 169 R C 2.279 178.554 176.300 -0.041 0.000 1.127 169 R CA 1.490 57.524 56.100 -0.109 0.000 0.968 169 R CB -0.492 29.689 30.300 -0.198 0.000 0.861 169 R HN 0.397 nan 8.270 nan 0.000 0.440 170 A N 1.193 124.006 122.820 -0.012 0.000 1.898 170 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 170 A C 2.136 179.752 177.584 0.053 0.000 1.181 170 A CA 1.028 53.088 52.037 0.038 0.000 0.620 170 A CB -0.412 18.634 19.000 0.076 0.000 0.819 170 A HN 0.161 nan 8.150 nan 0.000 0.442 171 I N -0.019 120.578 120.570 0.045 0.000 2.208 171 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 171 I C 2.292 178.416 176.117 0.012 0.000 1.097 171 I CA 1.554 62.877 61.300 0.038 0.000 1.363 171 I CB -0.438 37.572 38.000 0.016 0.000 1.051 171 I HN 0.463 nan 8.210 nan 0.000 0.413 172 N N 0.089 118.785 118.700 -0.007 0.000 2.519 172 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 172 N C 1.545 177.056 175.510 0.002 0.000 1.062 172 N CA 1.467 54.509 53.050 -0.013 0.000 0.910 172 N CB 0.151 38.622 38.487 -0.027 0.000 0.958 172 N HN 0.465 nan 8.380 nan 0.000 0.445 173 T N -2.675 111.890 114.554 0.018 0.000 3.107 173 T HA 0.143 4.492 4.350 -0.001 0.000 0.249 173 T C 0.638 175.364 174.700 0.044 0.000 1.096 173 T CA -0.202 61.913 62.100 0.026 0.000 1.012 173 T CB -0.011 68.874 68.868 0.028 0.000 0.977 173 T HN -0.238 nan 8.240 nan 0.000 0.527 174 V N 3.278 123.227 119.914 0.058 0.000 2.521 174 V HA 0.440 4.560 4.120 -0.001 0.000 0.286 174 V C -0.000 176.129 176.094 0.058 0.000 1.034 174 V CA -0.156 62.199 62.300 0.092 0.000 1.045 174 V CB -0.179 31.705 31.823 0.102 0.000 0.974 174 V HN 0.797 nan 8.190 nan 0.000 0.480 175 K N 5.771 126.213 120.400 0.070 0.000 2.578 175 K HA 0.544 4.864 4.320 -0.001 0.000 0.269 175 K C -3.304 173.331 176.600 0.059 0.000 0.941 175 K CA -1.742 54.573 56.287 0.048 0.000 0.847 175 K CB 2.188 34.706 32.500 0.031 0.000 1.397 175 K HN 0.260 nan 8.250 nan 0.000 0.422 176 P HA 0.040 nan 4.420 nan 0.000 0.268 176 P C 0.601 177.929 177.300 0.045 0.000 1.204 176 P CA 1.411 64.544 63.100 0.055 0.000 0.768 176 P CB 0.853 32.580 31.700 0.045 0.000 0.842 177 G N 2.046 110.876 108.800 0.049 0.000 2.225 177 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 177 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 177 G C 0.369 175.290 174.900 0.034 0.000 0.988 177 G CA 0.081 45.204 45.100 0.038 0.000 0.625 177 G HN 0.761 nan 8.290 nan 0.000 0.527 178 R N 1.167 121.690 120.500 0.038 0.000 2.410 178 R HA 0.668 5.007 4.340 -0.001 0.000 0.288 178 R C 0.876 177.190 176.300 0.023 0.000 1.051 178 R CA 0.153 56.271 56.100 0.030 0.000 1.021 178 R CB 0.552 30.872 30.300 0.033 0.000 1.032 178 R HN 0.677 nan 8.270 nan 0.000 0.481 179 A N 4.917 127.743 122.820 0.010 0.000 2.520 179 A HA 0.004 4.324 4.320 -0.001 0.000 0.245 179 A C 1.286 178.851 177.584 -0.032 0.000 1.072 179 A CA -0.200 51.834 52.037 -0.006 0.000 0.761 179 A CB 0.156 19.150 19.000 -0.009 0.000 1.004 179 A HN 1.000 nan 8.150 nan 0.000 0.499 180 L N 2.870 124.052 121.223 -0.069 0.000 2.187 180 L HA -0.178 4.161 4.340 -0.001 0.000 0.213 180 L C 2.595 179.377 176.870 -0.148 0.000 1.100 180 L CA 2.130 56.877 54.840 -0.155 0.000 0.765 180 L CB -0.256 41.656 42.059 -0.244 0.000 0.904 180 L HN 1.017 nan 8.230 nan 0.000 0.437 181 S N -1.800 113.836 115.700 -0.107 0.000 2.507 181 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 181 S C 1.744 176.303 174.600 -0.068 0.000 0.988 181 S CA 0.753 58.891 58.200 -0.104 0.000 0.944 181 S CB -0.420 62.734 63.200 -0.077 0.000 0.762 181 S HN 0.244 nan 8.310 nan 0.000 0.526 182 V N 1.798 121.687 119.914 -0.042 0.000 2.490 182 V HA -0.117 4.002 4.120 -0.001 0.000 0.250 182 V C 2.321 178.414 176.094 -0.003 0.000 1.061 182 V CA 1.622 63.915 62.300 -0.012 0.000 1.064 182 V CB -0.740 31.085 31.823 0.002 0.000 0.670 182 V HN 0.515 nan 8.190 nan 0.000 0.461 183 I N 0.799 121.359 120.570 -0.017 0.000 2.127 183 I HA -0.198 3.971 4.170 -0.001 0.000 0.241 183 I C 2.569 178.706 176.117 0.034 0.000 1.075 183 I CA 1.984 63.294 61.300 0.017 0.000 1.334 183 I CB -0.863 37.139 38.000 0.003 0.000 1.040 183 I HN 0.395 nan 8.210 nan 0.000 0.405 184 G N 0.075 108.862 108.800 -0.020 0.000 2.448 184 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 184 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 184 G C 1.742 176.672 174.900 0.050 0.000 1.135 184 G CA 0.478 45.581 45.100 0.004 0.000 0.784 184 G HN 0.283 nan 8.290 nan 0.000 0.543 185 R N -0.083 120.433 120.500 0.027 0.000 2.075 185 R HA -0.009 4.330 4.340 -0.001 0.000 0.232 185 R C 2.462 178.807 176.300 0.074 0.000 1.126 185 R CA 1.406 57.536 56.100 0.051 0.000 0.963 185 R CB -0.381 29.936 30.300 0.029 0.000 0.858 185 R HN 0.201 nan 8.270 nan 0.000 0.435 186 V N 1.147 121.102 119.914 0.068 0.000 2.307 186 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 186 V C 2.348 178.518 176.094 0.127 0.000 1.045 186 V CA 1.843 64.191 62.300 0.080 0.000 1.024 186 V CB -0.321 31.533 31.823 0.051 0.000 0.651 186 V HN 0.333 nan 8.190 nan 0.000 0.449 187 I N -0.095 120.555 120.570 0.133 0.000 2.127 187 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 187 I C 2.604 178.855 176.117 0.224 0.000 1.075 187 I CA 2.147 63.555 61.300 0.180 0.000 1.334 187 I CB -0.321 37.786 38.000 0.179 0.000 1.040 187 I HN 0.385 nan 8.210 nan 0.000 0.405 188 E N 0.297 120.613 120.200 0.193 0.000 2.072 188 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 188 E C 2.287 178.975 176.600 0.146 0.000 0.985 188 E CA 1.480 57.991 56.400 0.185 0.000 0.801 188 E CB -0.010 29.803 29.700 0.187 0.000 0.750 188 E HN 0.309 nan 8.360 nan 0.000 0.452 189 S N -0.861 114.917 115.700 0.129 0.000 2.368 189 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 189 S C 1.900 176.557 174.600 0.094 0.000 1.030 189 S CA 1.298 59.551 58.200 0.087 0.000 0.999 189 S CB -0.459 62.789 63.200 0.079 0.000 0.844 189 S HN 0.534 nan 8.310 nan 0.000 0.459 190 Y N 1.798 122.127 120.300 0.048 0.000 2.200 190 Y HA 0.120 4.669 4.550 -0.002 0.000 0.290 190 Y C 2.453 178.428 175.900 0.126 0.000 1.137 190 Y CA 1.121 59.263 58.100 0.071 0.000 1.163 190 Y CB -0.883 37.652 38.460 0.126 0.000 0.988 190 Y HN 0.324 nan 8.280 nan 0.000 0.518 191 A N 0.156 123.110 122.820 0.223 0.000 1.930 191 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 191 A C 1.947 179.552 177.584 0.035 0.000 1.175 191 A CA 1.823 53.998 52.037 0.229 0.000 0.627 191 A CB -0.921 18.276 19.000 0.327 0.000 0.815 191 A HN 0.693 nan 8.150 nan 0.000 0.443 192 N N -0.996 117.698 118.700 -0.008 0.000 2.453 192 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 192 N C 1.871 177.233 175.510 -0.246 0.000 1.041 192 N CA 0.481 53.486 53.050 -0.076 0.000 0.900 192 N CB -0.130 38.338 38.487 -0.031 0.000 0.961 192 N HN 0.474 nan 8.380 nan 0.000 0.443 193 R N 0.478 120.728 120.500 -0.417 0.000 2.152 193 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 193 R C 0.377 176.084 176.300 -0.987 0.000 1.117 193 R CA 1.191 56.855 56.100 -0.727 0.000 0.981 193 R CB 0.003 29.703 30.300 -1.000 0.000 0.870 193 R HN 0.227 nan 8.270 nan 0.000 0.451 194 F N -1.157 118.509 119.950 -0.474 0.000 2.654 194 F HA 0.323 4.849 4.527 -0.001 0.000 0.303 194 F C 1.269 176.661 175.800 -0.679 0.000 1.099 194 F CA 0.237 57.844 58.000 -0.656 0.000 1.270 194 F CB 1.430 39.818 39.000 -1.019 0.000 1.024 194 F HN 0.180 nan 8.300 nan 0.000 0.548 195 G N -0.457 108.164 108.800 -0.299 0.000 2.148 195 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.254 195 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.254 195 G C -0.061 174.873 174.900 0.057 0.000 0.981 195 G CA -0.258 44.770 45.100 -0.119 0.000 0.670 195 G HN 0.217 nan 8.290 nan 0.000 0.528 196 Y N 0.640 120.985 120.300 0.075 0.000 2.298 196 Y HA 0.574 5.123 4.550 -0.001 0.000 0.329 196 Y C 0.811 176.755 175.900 0.073 0.000 1.293 196 Y CA -1.826 56.323 58.100 0.083 0.000 1.388 196 Y CB 0.571 39.097 38.460 0.110 0.000 1.309 196 Y HN 0.088 nan 8.280 nan 0.000 0.544 197 N N 0.157 119.005 118.700 0.248 0.000 2.342 197 N HA 0.363 5.102 4.740 -0.001 0.000 0.293 197 N C -1.424 174.177 175.510 0.151 0.000 1.026 197 N CA -0.564 52.581 53.050 0.160 0.000 0.857 197 N CB 2.400 40.957 38.487 0.118 0.000 1.256 197 N HN 0.209 nan 8.380 nan 0.000 0.484 198 V N 1.933 121.938 119.914 0.152 0.000 2.432 198 V HA 0.169 4.288 4.120 -0.001 0.000 0.275 198 V C 0.751 176.935 176.094 0.150 0.000 1.043 198 V CA -0.815 61.587 62.300 0.169 0.000 0.925 198 V CB 1.463 33.423 31.823 0.229 0.000 0.985 198 V HN 0.331 nan 8.190 nan 0.000 0.466 199 V N 6.958 126.962 119.914 0.151 0.000 2.599 199 V HA 0.061 4.180 4.120 -0.001 0.000 0.300 199 V C 1.317 177.534 176.094 0.205 0.000 1.034 199 V CA 0.590 62.981 62.300 0.153 0.000 1.115 199 V CB 0.478 32.389 31.823 0.145 0.000 0.934 199 V HN 0.871 nan 8.190 nan 0.000 0.485 200 R N 1.874 122.434 120.500 0.100 0.000 2.167 200 R HA 0.082 4.421 4.340 -0.001 0.000 0.201 200 R C 1.209 177.566 176.300 0.095 0.000 1.024 200 R CA 0.191 56.324 56.100 0.055 0.000 1.053 200 R CB 0.041 30.119 30.300 -0.369 0.000 0.987 200 R HN 0.632 nan 8.270 nan 0.000 0.493 201 D N 0.061 120.439 120.400 -0.037 0.000 2.310 201 D HA -0.042 4.597 4.640 -0.001 0.000 0.212 201 D C -0.363 175.565 176.300 -0.621 0.000 0.965 201 D CA 1.081 54.901 54.000 -0.300 0.000 0.879 201 D CB 0.145 40.709 40.800 -0.394 0.000 0.921 201 D HN 0.002 nan 8.370 nan 0.000 0.510 202 F N -0.396 119.567 119.950 0.022 0.000 2.495 202 F HA 0.404 4.931 4.527 -0.001 0.000 0.327 202 F C 0.859 176.732 175.800 0.122 0.000 1.103 202 F CA -0.851 57.166 58.000 0.029 0.000 0.949 202 F CB 2.000 40.959 39.000 -0.067 0.000 1.142 202 F HN -0.352 nan 8.300 nan 0.000 0.457 203 T N -0.874 113.824 114.554 0.242 0.000 2.838 203 T HA 0.793 5.142 4.350 -0.001 0.000 0.292 203 T C -0.008 174.818 174.700 0.209 0.000 1.113 203 T CA -0.880 61.276 62.100 0.094 0.000 1.008 203 T CB 1.380 70.216 68.868 -0.054 0.000 1.259 203 T HN 0.763 nan 8.240 nan 0.000 0.520 204 G N -0.234 108.552 108.800 -0.024 0.000 2.621 204 G HA2 0.603 4.562 3.960 -0.001 0.000 0.271 204 G HA3 0.603 4.562 3.960 -0.001 0.000 0.271 204 G C -0.675 174.292 174.900 0.112 0.000 1.236 204 G CA -0.509 44.665 45.100 0.124 0.000 0.958 204 G HN 1.322 nan 8.290 nan 0.000 0.512 205 H N -3.589 115.498 119.070 0.028 0.000 3.064 205 H HA 0.587 5.142 4.556 -0.001 0.000 0.352 205 H C 0.152 175.475 175.328 -0.007 0.000 1.260 205 H CA -0.701 55.333 56.048 -0.024 0.000 1.160 205 H CB 0.635 30.408 29.762 0.017 0.000 1.879 205 H HN 0.803 nan 8.280 nan 0.000 0.544 206 G N 0.547 109.341 108.800 -0.010 0.000 2.594 206 G HA2 0.428 4.388 3.960 -0.001 0.000 0.243 206 G HA3 0.428 4.388 3.960 -0.001 0.000 0.243 206 G C -0.666 174.310 174.900 0.127 0.000 1.229 206 G CA -0.220 44.886 45.100 0.009 0.000 0.843 206 G HN 0.885 nan 8.290 nan 0.000 0.578 207 I N 0.281 120.923 120.570 0.120 0.000 2.842 207 I HA 0.659 4.828 4.170 -0.001 0.000 0.297 207 I C 0.308 176.519 176.117 0.157 0.000 1.380 207 I CA -0.020 61.380 61.300 0.166 0.000 1.018 207 I CB 1.829 39.910 38.000 0.134 0.000 1.311 207 I HN 0.911 nan 8.210 nan 0.000 0.439 208 G N 2.441 111.368 108.800 0.211 0.000 3.183 208 G HA2 0.056 4.015 3.960 -0.001 0.000 0.140 208 G HA3 0.056 4.015 3.960 -0.001 0.000 0.140 208 G C 0.504 175.566 174.900 0.270 0.000 1.209 208 G CA 0.528 45.744 45.100 0.193 0.000 1.438 208 G HN 0.640 nan 8.290 nan 0.000 0.700 209 T N -0.047 114.658 114.554 0.252 0.000 3.085 209 T HA 0.278 4.627 4.350 -0.001 0.000 0.263 209 T C 1.048 176.009 174.700 0.436 0.000 1.127 209 T CA 1.742 64.017 62.100 0.291 0.000 1.103 209 T CB -0.507 68.483 68.868 0.204 0.000 0.921 209 T HN 1.073 nan 8.240 nan 0.000 0.510 210 T N -1.918 112.873 114.554 0.395 0.000 2.924 210 T HA 0.606 4.955 4.350 -0.001 0.000 0.291 210 T C 0.174 174.982 174.700 0.180 0.000 1.045 210 T CA -0.999 61.309 62.100 0.347 0.000 1.015 210 T CB 1.501 70.533 68.868 0.273 0.000 1.103 210 T HN -0.119 nan 8.240 nan 0.000 0.496 211 F N 1.231 121.004 119.950 -0.295 0.000 2.098 211 F HA 0.194 4.720 4.527 -0.002 0.000 0.294 211 F C 0.676 176.240 175.800 -0.392 0.000 1.107 211 F CA 0.845 58.478 58.000 -0.611 0.000 1.234 211 F CB -0.559 37.947 39.000 -0.824 0.000 1.002 211 F HN 0.697 nan 8.300 nan 0.000 0.472 212 H N 0.235 119.305 119.070 -0.001 0.000 2.791 212 H HA 0.216 4.771 4.556 -0.002 0.000 0.272 212 H C 0.591 175.977 175.328 0.096 0.000 1.188 212 H CA -0.413 55.619 56.048 -0.027 0.000 1.436 212 H CB 0.022 29.643 29.762 -0.233 0.000 1.467 212 H HN 0.061 nan 8.280 nan 0.000 0.500 213 N N 1.537 120.367 118.700 0.216 0.000 2.515 213 N HA 0.046 4.785 4.740 -0.001 0.000 0.191 213 N C 1.378 177.044 175.510 0.260 0.000 1.182 213 N CA 0.733 53.922 53.050 0.231 0.000 0.879 213 N CB 0.500 39.136 38.487 0.249 0.000 0.984 213 N HN 0.734 nan 8.380 nan 0.000 0.453 214 G N -0.709 108.220 108.800 0.214 0.000 2.376 214 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.208 214 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.208 214 G C -0.251 174.746 174.900 0.163 0.000 1.032 214 G CA -0.009 45.234 45.100 0.239 0.000 0.641 214 G HN 0.478 nan 8.290 nan 0.000 0.503 215 L N 2.441 123.612 121.223 -0.087 0.000 2.455 215 L HA 0.646 4.985 4.340 -0.001 0.000 0.272 215 L C 0.243 176.926 176.870 -0.313 0.000 1.174 215 L CA -0.221 54.228 54.840 -0.651 0.000 0.869 215 L CB 1.346 42.600 42.059 -1.342 0.000 1.130 215 L HN 0.224 nan 8.230 nan 0.000 0.474 216 V N 5.873 125.603 119.914 -0.308 0.000 2.555 216 V HA 0.483 4.602 4.120 -0.001 0.000 0.302 216 V C -0.511 175.394 176.094 -0.315 0.000 1.038 216 V CA -0.677 61.505 62.300 -0.197 0.000 0.887 216 V CB 1.958 33.713 31.823 -0.113 0.000 0.991 216 V HN 0.542 nan 8.190 nan 0.000 0.434 217 V N 6.368 126.094 119.914 -0.313 0.000 2.350 217 V HA 0.434 4.553 4.120 -0.001 0.000 0.285 217 V C -0.096 175.704 176.094 -0.488 0.000 1.014 217 V CA -0.444 61.604 62.300 -0.419 0.000 0.831 217 V CB 1.446 33.018 31.823 -0.419 0.000 1.000 217 V HN 0.621 nan 8.190 nan 0.000 0.433 218 L N 4.272 125.211 121.223 -0.474 0.000 2.371 218 L HA 0.438 4.777 4.340 -0.001 0.000 0.272 218 L C 0.836 177.389 176.870 -0.528 0.000 1.124 218 L CA -0.355 54.141 54.840 -0.573 0.000 0.816 218 L CB 0.729 42.347 42.059 -0.734 0.000 1.129 218 L HN 0.719 nan 8.230 nan 0.000 0.448 219 H N 0.623 119.612 119.070 -0.134 0.000 2.551 219 H HA 0.109 4.665 4.556 -0.001 0.000 0.271 219 H C -0.704 174.676 175.328 0.086 0.000 0.984 219 H CA -0.209 55.846 56.048 0.012 0.000 1.164 219 H CB 0.167 29.997 29.762 0.114 0.000 1.437 219 H HN 0.523 nan 8.280 nan 0.000 0.550 220 Y N -2.282 118.084 120.300 0.111 0.000 2.659 220 Y HA 0.418 4.967 4.550 -0.001 0.000 0.333 220 Y C -0.433 175.496 175.900 0.048 0.000 1.064 220 Y CA -2.087 56.065 58.100 0.087 0.000 1.141 220 Y CB 0.601 39.106 38.460 0.076 0.000 1.316 220 Y HN -0.246 nan 8.280 nan 0.000 0.509 221 D N 1.466 122.014 120.400 0.247 0.000 2.346 221 D HA 0.183 4.822 4.640 -0.001 0.000 0.260 221 D C -1.007 175.376 176.300 0.137 0.000 1.252 221 D CA 0.468 54.542 54.000 0.123 0.000 0.895 221 D CB 0.519 41.395 40.800 0.128 0.000 1.097 221 D HN 0.588 nan 8.370 nan 0.000 0.489 222 Q N 5.442 125.233 119.800 -0.014 0.000 3.412 222 Q HA 0.274 4.613 4.340 -0.001 0.000 0.219 222 Q C -2.405 173.576 176.000 -0.031 0.000 0.913 222 Q CA -1.244 54.558 55.803 -0.002 0.000 0.722 222 Q CB 1.646 30.316 28.738 -0.113 0.000 1.385 222 Q HN 0.261 nan 8.270 nan 0.000 0.461 223 P HA -0.002 nan 4.420 nan 0.000 0.237 223 P C 0.619 177.917 177.300 -0.004 0.000 1.178 223 P CA 0.755 63.851 63.100 -0.006 0.000 0.766 223 P CB 0.397 32.102 31.700 0.008 0.000 0.876 224 A N 0.332 123.154 122.820 0.003 0.000 2.015 224 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 224 A C 1.295 178.878 177.584 -0.002 0.000 1.163 224 A CA 0.563 52.604 52.037 0.007 0.000 0.646 224 A CB -1.136 17.874 19.000 0.017 0.000 0.806 224 A HN 0.102 nan 8.150 nan 0.000 0.448 225 V N 1.237 121.138 119.914 -0.021 0.000 2.540 225 V HA -0.024 4.096 4.120 -0.001 0.000 0.297 225 V C 0.890 176.975 176.094 -0.015 0.000 1.024 225 V CA 0.587 62.871 62.300 -0.028 0.000 1.105 225 V CB 0.601 32.379 31.823 -0.076 0.000 0.938 225 V HN 0.620 nan 8.190 nan 0.000 0.482 226 E N 1.524 121.729 120.200 0.008 0.000 2.476 226 E HA 0.056 4.405 4.350 -0.001 0.000 0.199 226 E C 0.420 177.039 176.600 0.032 0.000 1.021 226 E CA -0.121 56.290 56.400 0.017 0.000 0.907 226 E CB 0.344 30.058 29.700 0.024 0.000 0.974 226 E HN 0.772 nan 8.360 nan 0.000 0.489 227 T N 2.518 117.098 114.554 0.044 0.000 2.866 227 T HA -0.006 4.344 4.350 -0.001 0.000 0.293 227 T C 0.213 174.938 174.700 0.041 0.000 1.005 227 T CA 0.422 62.571 62.100 0.081 0.000 1.162 227 T CB 0.456 69.370 68.868 0.076 0.000 0.968 227 T HN -0.015 nan 8.240 nan 0.000 0.530 228 I N 3.766 124.379 120.570 0.071 0.000 2.377 228 I HA 0.285 4.454 4.170 -0.001 0.000 0.293 228 I C 0.710 176.876 176.117 0.081 0.000 0.987 228 I CA -0.854 60.479 61.300 0.056 0.000 1.185 228 I CB 1.247 39.279 38.000 0.054 0.000 1.341 228 I HN 0.620 nan 8.210 nan 0.000 0.455 229 M N 5.655 125.299 119.600 0.072 0.000 2.248 229 M HA 0.122 4.601 4.480 -0.001 0.000 0.345 229 M C -0.056 176.316 176.300 0.120 0.000 1.243 229 M CA 0.611 55.984 55.300 0.122 0.000 1.090 229 M CB 0.253 32.940 32.600 0.144 0.000 1.683 229 M HN 0.465 nan 8.290 nan 0.000 0.450 230 Q N 2.970 122.858 119.800 0.147 0.000 2.394 230 Q HA 0.481 4.820 4.340 -0.001 0.000 0.273 230 Q C -2.465 173.599 176.000 0.106 0.000 1.089 230 Q CA -2.173 53.699 55.803 0.116 0.000 0.812 230 Q CB 1.923 30.738 28.738 0.128 0.000 1.353 230 Q HN 0.328 nan 8.270 nan 0.000 0.438 231 P HA -0.030 nan 4.420 nan 0.000 0.265 231 P C 0.540 177.875 177.300 0.058 0.000 1.193 231 P CA 1.195 64.326 63.100 0.051 0.000 0.765 231 P CB 0.432 32.155 31.700 0.037 0.000 0.823 232 G N 2.024 110.849 108.800 0.041 0.000 2.213 232 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.236 232 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.236 232 G C 0.247 175.186 174.900 0.065 0.000 0.991 232 G CA -0.353 44.774 45.100 0.044 0.000 0.629 232 G HN 0.457 nan 8.290 nan 0.000 0.517 233 M N 2.274 121.933 119.600 0.099 0.000 2.239 233 M HA 0.424 4.903 4.480 -0.001 0.000 0.348 233 M C 0.683 176.992 176.300 0.015 0.000 1.239 233 M CA 1.073 56.467 55.300 0.157 0.000 1.114 233 M CB 0.743 33.518 32.600 0.292 0.000 1.641 233 M HN 0.422 nan 8.290 nan 0.000 0.453 234 T N 1.541 116.113 114.554 0.030 0.000 2.841 234 T HA 0.805 5.154 4.350 -0.001 0.000 0.285 234 T C -0.788 173.880 174.700 -0.054 0.000 0.991 234 T CA -0.785 61.234 62.100 -0.135 0.000 0.966 234 T CB 0.940 69.780 68.868 -0.047 0.000 0.962 234 T HN 0.604 nan 8.240 nan 0.000 0.438 235 F N -1.241 118.657 119.950 -0.086 0.000 2.741 235 F HA 0.790 5.316 4.527 -0.001 0.000 0.313 235 F C -0.422 175.275 175.800 -0.172 0.000 1.153 235 F CA -1.300 56.601 58.000 -0.164 0.000 0.931 235 F CB 0.928 39.812 39.000 -0.193 0.000 1.335 235 F HN 0.688 nan 8.300 nan 0.000 0.460 236 T N -0.393 114.168 114.554 0.012 0.000 2.929 236 T HA 0.783 5.132 4.350 -0.001 0.000 0.284 236 T C -0.793 174.026 174.700 0.198 0.000 1.014 236 T CA -0.584 61.505 62.100 -0.017 0.000 1.051 236 T CB 1.637 70.346 68.868 -0.265 0.000 1.028 236 T HN 0.695 nan 8.240 nan 0.000 0.485 237 I N 2.415 123.117 120.570 0.219 0.000 2.389 237 I HA 0.349 4.518 4.170 -0.001 0.000 0.288 237 I C -0.027 176.215 176.117 0.208 0.000 0.999 237 I CA -0.580 60.904 61.300 0.307 0.000 1.129 237 I CB 1.533 39.684 38.000 0.252 0.000 1.288 237 I HN 0.946 nan 8.210 nan 0.000 0.444 238 E N 7.037 127.362 120.200 0.207 0.000 3.711 238 E HA 0.271 4.620 4.350 -0.001 0.000 0.267 238 E C -2.889 173.470 176.600 -0.400 0.000 1.198 238 E CA -1.538 54.851 56.400 -0.019 0.000 1.150 238 E CB 0.639 30.425 29.700 0.143 0.000 1.297 238 E HN 0.190 nan 8.360 nan 0.000 0.399 239 P HA 0.043 nan 4.420 nan 0.000 0.271 239 P C -0.423 176.755 177.300 -0.203 0.000 1.216 239 P CA 0.026 62.695 63.100 -0.718 0.000 0.771 239 P CB 0.913 32.362 31.700 -0.418 0.000 0.864 240 M N 3.816 123.363 119.600 -0.088 0.000 2.205 240 M HA 0.450 4.929 4.480 -0.001 0.000 0.344 240 M C 0.005 176.309 176.300 0.007 0.000 1.085 240 M CA -0.360 54.911 55.300 -0.048 0.000 1.001 240 M CB 1.321 33.885 32.600 -0.060 0.000 1.626 240 M HN 0.197 nan 8.290 nan 0.000 0.442 241 I N 3.052 123.620 120.570 -0.003 0.000 2.466 241 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 241 I C -0.754 175.341 176.117 -0.036 0.000 1.026 241 I CA -0.874 60.438 61.300 0.020 0.000 1.078 241 I CB 1.856 39.883 38.000 0.045 0.000 1.249 241 I HN 0.609 nan 8.210 nan 0.000 0.429 242 N N 5.185 123.891 118.700 0.010 0.000 2.473 242 N HA 0.436 5.175 4.740 -0.001 0.000 0.291 242 N C 0.692 176.211 175.510 0.015 0.000 1.083 242 N CA -0.534 52.525 53.050 0.016 0.000 0.951 242 N CB 2.240 40.766 38.487 0.064 0.000 1.164 242 N HN 0.542 nan 8.380 nan 0.000 0.480 243 L N 0.135 121.367 121.223 0.015 0.000 2.179 243 L HA 0.185 4.524 4.340 -0.001 0.000 0.208 243 L C 1.513 178.453 176.870 0.118 0.000 1.096 243 L CA 0.642 55.524 54.840 0.070 0.000 0.779 243 L CB -0.233 41.866 42.059 0.066 0.000 0.922 243 L HN 0.553 nan 8.230 nan 0.000 0.443 244 G N -0.931 107.930 108.800 0.102 0.000 2.736 244 G HA2 0.590 4.550 3.960 -0.001 0.000 0.229 244 G HA3 0.590 4.550 3.960 -0.001 0.000 0.229 244 G C -0.526 174.430 174.900 0.095 0.000 1.380 244 G CA 0.052 45.210 45.100 0.097 0.000 1.040 244 G HN 0.187 nan 8.290 nan 0.000 0.568 245 A N -1.161 121.711 122.820 0.087 0.000 2.366 245 A HA 0.459 4.778 4.320 -0.001 0.000 0.249 245 A C 1.319 178.964 177.584 0.102 0.000 1.084 245 A CA -0.423 51.664 52.037 0.083 0.000 0.794 245 A CB 0.264 19.306 19.000 0.070 0.000 1.034 245 A HN 0.525 nan 8.150 nan 0.000 0.491 246 L N -0.032 121.253 121.223 0.104 0.000 2.478 246 L HA -0.039 4.300 4.340 -0.001 0.000 0.223 246 L C -0.063 176.944 176.870 0.229 0.000 1.140 246 L CA 0.362 55.289 54.840 0.145 0.000 0.842 246 L CB -0.631 41.497 42.059 0.116 0.000 0.953 246 L HN 0.708 nan 8.230 nan 0.000 0.452 247 D N 0.254 120.746 120.400 0.153 0.000 2.493 247 D HA 0.149 4.788 4.640 -0.001 0.000 0.240 247 D C -0.462 175.954 176.300 0.194 0.000 1.142 247 D CA 0.626 54.693 54.000 0.112 0.000 0.872 247 D CB 0.292 41.115 40.800 0.039 0.000 1.173 247 D HN 0.125 nan 8.370 nan 0.000 0.467 248 Y N -1.462 118.874 120.300 0.061 0.000 2.644 248 Y HA 0.686 5.235 4.550 -0.002 0.000 0.338 248 Y C -0.720 175.224 175.900 0.072 0.000 1.119 248 Y CA -1.345 56.795 58.100 0.066 0.000 1.060 248 Y CB 1.333 39.840 38.460 0.077 0.000 1.294 248 Y HN 0.203 nan 8.280 nan 0.000 0.472 249 E N 1.209 121.557 120.200 0.247 0.000 2.312 249 E HA 0.619 4.968 4.350 -0.001 0.000 0.267 249 E C -1.572 175.194 176.600 0.277 0.000 0.894 249 E CA -0.939 55.569 56.400 0.181 0.000 0.773 249 E CB 3.161 32.974 29.700 0.188 0.000 1.241 249 E HN 0.585 nan 8.360 nan 0.000 0.432 250 I N 2.205 122.923 120.570 0.246 0.000 2.389 250 I HA 0.272 4.441 4.170 -0.001 0.000 0.288 250 I C -0.331 175.967 176.117 0.301 0.000 0.999 250 I CA -0.841 60.597 61.300 0.230 0.000 1.129 250 I CB 0.691 38.819 38.000 0.213 0.000 1.288 250 I HN 0.379 nan 8.210 nan 0.000 0.444 251 W N 4.097 125.455 121.300 0.097 0.000 1.918 251 W HA -0.060 4.599 4.660 -0.002 0.000 0.355 251 W C 1.616 178.170 176.519 0.058 0.000 1.368 251 W CA -0.043 57.345 57.345 0.071 0.000 1.412 251 W CB -0.090 29.414 29.460 0.074 0.000 1.309 251 W HN 0.570 nan 8.180 nan 0.000 0.667 252 D N 0.168 120.731 120.400 0.273 0.000 2.183 252 D HA -0.222 4.418 4.640 -0.001 0.000 0.203 252 D C 1.525 177.919 176.300 0.156 0.000 0.969 252 D CA 1.704 55.790 54.000 0.144 0.000 0.842 252 D CB -0.175 40.663 40.800 0.065 0.000 0.957 252 D HN 0.341 nan 8.370 nan 0.000 0.484 253 D N -0.564 119.975 120.400 0.232 0.000 2.417 253 D HA -0.066 4.573 4.640 -0.001 0.000 0.225 253 D C 1.766 178.203 176.300 0.228 0.000 0.983 253 D CA 1.186 55.328 54.000 0.236 0.000 0.949 253 D CB -0.875 40.110 40.800 0.308 0.000 0.879 253 D HN 0.348 nan 8.370 nan 0.000 0.520 254 G N -1.313 107.580 108.800 0.154 0.000 2.189 254 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 254 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 254 G C 0.669 175.492 174.900 -0.128 0.000 0.975 254 G CA 0.544 45.630 45.100 -0.023 0.000 0.644 254 G HN 0.456 nan 8.290 nan 0.000 0.537 255 W N -0.258 121.130 121.300 0.146 0.000 3.772 255 W HA 0.308 4.968 4.660 -0.001 0.000 0.224 255 W C 1.246 177.813 176.519 0.081 0.000 1.009 255 W CA 0.596 58.039 57.345 0.164 0.000 1.889 255 W CB -0.150 29.467 29.460 0.263 0.000 0.909 255 W HN 0.122 nan 8.180 nan 0.000 0.794 256 T N 3.132 117.824 114.554 0.230 0.000 2.758 256 T HA 0.181 4.530 4.350 -0.001 0.000 0.281 256 T C -0.055 174.442 174.700 -0.338 0.000 0.963 256 T CA 0.269 62.244 62.100 -0.209 0.000 1.201 256 T CB 0.213 68.665 68.868 -0.693 0.000 0.906 256 T HN -0.322 nan 8.240 nan 0.000 0.528 257 V N 5.363 125.080 119.914 -0.329 0.000 2.370 257 V HA 0.412 4.531 4.120 -0.001 0.000 0.279 257 V C 0.210 176.118 176.094 -0.310 0.000 1.029 257 V CA -0.634 61.505 62.300 -0.268 0.000 0.870 257 V CB 1.406 32.953 31.823 -0.460 0.000 0.984 257 V HN 0.672 nan 8.190 nan 0.000 0.451 258 V N 3.521 123.344 119.914 -0.152 0.000 2.680 258 V HA 0.472 4.591 4.120 -0.001 0.000 0.309 258 V C 0.412 176.552 176.094 0.077 0.000 1.052 258 V CA -0.744 61.503 62.300 -0.088 0.000 0.908 258 V CB 2.401 34.205 31.823 -0.033 0.000 1.001 258 V HN 0.976 nan 8.190 nan 0.000 0.431 259 T N 0.836 115.432 114.554 0.070 0.000 2.940 259 T HA 0.149 4.498 4.350 -0.001 0.000 0.309 259 T C 0.981 175.765 174.700 0.140 0.000 1.056 259 T CA -0.272 61.905 62.100 0.129 0.000 1.137 259 T CB 0.839 69.774 68.868 0.111 0.000 0.976 259 T HN 0.610 nan 8.240 nan 0.000 0.547 260 K N 1.450 121.934 120.400 0.140 0.000 2.057 260 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 260 K C 1.574 178.234 176.600 0.101 0.000 1.049 260 K CA 1.992 58.344 56.287 0.108 0.000 0.931 260 K CB -0.393 32.154 32.500 0.077 0.000 0.714 260 K HN 0.920 nan 8.250 nan 0.000 0.440 261 D N -0.414 120.047 120.400 0.100 0.000 2.340 261 D HA -0.054 4.585 4.640 -0.001 0.000 0.220 261 D C 0.133 176.502 176.300 0.114 0.000 1.039 261 D CA 0.045 54.101 54.000 0.094 0.000 0.866 261 D CB 0.189 41.038 40.800 0.081 0.000 0.913 261 D HN -0.033 nan 8.370 nan 0.000 0.523 262 R N -0.928 119.654 120.500 0.137 0.000 3.989 262 R HA -0.176 4.163 4.340 -0.001 0.000 0.377 262 R C -0.305 176.141 176.300 0.243 0.000 1.158 262 R CA 0.637 56.843 56.100 0.177 0.000 1.035 262 R CB -2.673 27.728 30.300 0.168 0.000 1.557 262 R HN 0.417 nan 8.270 nan 0.000 0.551 263 K N 0.447 120.966 120.400 0.199 0.000 2.237 263 K HA 0.108 4.427 4.320 -0.001 0.000 0.270 263 K C 0.422 177.230 176.600 0.346 0.000 1.015 263 K CA -0.354 56.066 56.287 0.221 0.000 0.949 263 K CB 0.356 32.934 32.500 0.130 0.000 0.976 263 K HN -0.108 nan 8.250 nan 0.000 0.472 264 W N 0.700 122.018 121.300 0.029 0.000 2.079 264 W HA 0.165 4.825 4.660 -0.001 0.000 0.354 264 W C 0.857 177.342 176.519 -0.057 0.000 1.302 264 W CA -0.230 57.085 57.345 -0.049 0.000 1.281 264 W CB 0.184 29.543 29.460 -0.168 0.000 1.165 264 W HN 0.388 nan 8.180 nan 0.000 0.603 265 T N -0.251 114.373 114.554 0.116 0.000 2.894 265 T HA 0.774 5.123 4.350 -0.001 0.000 0.309 265 T C -1.425 173.241 174.700 -0.056 0.000 1.208 265 T CA -0.467 61.633 62.100 0.001 0.000 1.016 265 T CB 1.145 69.989 68.868 -0.039 0.000 1.192 265 T HN 0.651 nan 8.240 nan 0.000 0.491 266 A N 2.619 125.396 122.820 -0.071 0.000 2.515 266 A HA 0.893 5.212 4.320 -0.001 0.000 0.296 266 A C -1.049 176.477 177.584 -0.097 0.000 1.094 266 A CA -0.650 51.333 52.037 -0.089 0.000 0.718 266 A CB 2.134 21.127 19.000 -0.011 0.000 1.307 266 A HN 0.842 nan 8.150 nan 0.000 0.408 267 Q N 0.131 119.812 119.800 -0.199 0.000 2.391 267 Q HA 0.690 5.029 4.340 -0.001 0.000 0.279 267 Q C -2.240 173.523 176.000 -0.394 0.000 1.028 267 Q CA -0.431 55.265 55.803 -0.177 0.000 0.836 267 Q CB 1.819 30.432 28.738 -0.207 0.000 1.414 267 Q HN 0.642 nan 8.270 nan 0.000 0.397 268 F N 0.688 120.549 119.950 -0.149 0.000 2.599 268 F HA 0.529 5.055 4.527 -0.001 0.000 0.311 268 F C -0.525 175.178 175.800 -0.162 0.000 1.076 268 F CA -0.537 57.358 58.000 -0.175 0.000 0.937 268 F CB 2.412 41.309 39.000 -0.173 0.000 1.282 268 F HN 0.541 nan 8.300 nan 0.000 0.460 269 E N 1.538 121.709 120.200 -0.049 0.000 2.321 269 E HA 0.390 4.739 4.350 -0.001 0.000 0.278 269 E C -1.942 174.542 176.600 -0.193 0.000 0.902 269 E CA -0.613 55.752 56.400 -0.059 0.000 0.758 269 E CB 1.563 31.253 29.700 -0.018 0.000 1.213 269 E HN 0.629 nan 8.360 nan 0.000 0.426 270 H N 1.109 120.208 119.070 0.048 0.000 2.928 270 H HA 0.400 4.955 4.556 -0.001 0.000 0.371 270 H C -0.977 174.341 175.328 -0.017 0.000 1.186 270 H CA -0.561 55.496 56.048 0.016 0.000 1.134 270 H CB 2.419 32.182 29.762 0.001 0.000 1.824 270 H HN 0.419 nan 8.280 nan 0.000 0.554 271 T N 3.728 118.360 114.554 0.130 0.000 2.767 271 T HA 0.345 4.694 4.350 -0.001 0.000 0.284 271 T C -0.037 174.612 174.700 -0.084 0.000 0.973 271 T CA -0.703 61.393 62.100 -0.007 0.000 0.996 271 T CB 0.208 69.073 68.868 -0.004 0.000 0.927 271 T HN 0.096 nan 8.240 nan 0.000 0.456 272 L N 3.483 124.568 121.223 -0.230 0.000 2.330 272 L HA 0.589 4.928 4.340 -0.001 0.000 0.271 272 L C -0.089 176.523 176.870 -0.429 0.000 1.013 272 L CA -0.869 53.766 54.840 -0.342 0.000 0.816 272 L CB 1.450 43.235 42.059 -0.456 0.000 1.287 272 L HN 0.505 nan 8.230 nan 0.000 0.435 273 L N 2.201 123.244 121.223 -0.301 0.000 2.322 273 L HA 0.525 4.864 4.340 -0.001 0.000 0.281 273 L C -0.771 175.973 176.870 -0.211 0.000 1.014 273 L CA -0.683 54.016 54.840 -0.235 0.000 0.815 273 L CB 2.164 44.145 42.059 -0.130 0.000 1.247 273 L HN 0.262 nan 8.230 nan 0.000 0.421 274 V N 4.041 123.855 119.914 -0.165 0.000 2.408 274 V HA 0.208 4.327 4.120 -0.001 0.000 0.267 274 V C 0.911 176.987 176.094 -0.030 0.000 1.047 274 V CA -0.267 61.995 62.300 -0.063 0.000 0.937 274 V CB 1.133 32.978 31.823 0.037 0.000 0.999 274 V HN 0.950 nan 8.190 nan 0.000 0.472 275 T N 0.734 115.272 114.554 -0.027 0.000 2.891 275 T HA 0.208 4.557 4.350 -0.001 0.000 0.294 275 T C 0.791 175.491 174.700 0.001 0.000 1.065 275 T CA -0.439 61.651 62.100 -0.017 0.000 0.936 275 T CB 0.660 69.513 68.868 -0.024 0.000 1.415 275 T HN 0.472 nan 8.240 nan 0.000 0.572 276 D N 0.430 120.831 120.400 0.001 0.000 2.312 276 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 276 D C 1.828 178.133 176.300 0.009 0.000 0.964 276 D CA 1.673 55.678 54.000 0.008 0.000 0.877 276 D CB -0.113 40.690 40.800 0.006 0.000 0.924 276 D HN 0.833 nan 8.370 nan 0.000 0.515 277 T N -4.742 109.814 114.554 0.004 0.000 3.080 277 T HA 0.481 4.830 4.350 -0.001 0.000 0.280 277 T C 0.910 175.611 174.700 0.003 0.000 0.926 277 T CA 0.234 62.336 62.100 0.004 0.000 0.883 277 T CB 1.362 70.230 68.868 0.001 0.000 1.194 277 T HN 0.133 nan 8.240 nan 0.000 0.541 278 G N 0.743 109.542 108.800 -0.002 0.000 3.078 278 G HA2 0.522 4.482 3.960 -0.001 0.000 0.131 278 G HA3 0.522 4.482 3.960 -0.001 0.000 0.131 278 G C -1.725 173.165 174.900 -0.017 0.000 1.219 278 G CA 0.286 45.383 45.100 -0.005 0.000 1.319 278 G HN 0.652 nan 8.290 nan 0.000 0.653 279 V N 0.168 120.062 119.914 -0.034 0.000 3.078 279 V HA 0.827 4.946 4.120 -0.001 0.000 0.311 279 V C -1.689 174.359 176.094 -0.077 0.000 1.138 279 V CA -0.604 61.659 62.300 -0.063 0.000 1.007 279 V CB 2.048 33.834 31.823 -0.061 0.000 1.045 279 V HN 0.832 nan 8.190 nan 0.000 0.432 280 E N 4.024 124.161 120.200 -0.105 0.000 2.263 280 E HA 0.490 4.839 4.350 -0.001 0.000 0.268 280 E C -1.386 175.132 176.600 -0.137 0.000 0.884 280 E CA -0.702 55.636 56.400 -0.104 0.000 0.766 280 E CB 1.822 31.472 29.700 -0.084 0.000 1.196 280 E HN 0.709 nan 8.360 nan 0.000 0.416 281 I N 6.332 126.808 120.570 -0.156 0.000 2.337 281 I HA 0.077 4.246 4.170 -0.001 0.000 0.291 281 I C 1.138 177.162 176.117 -0.155 0.000 1.046 281 I CA -0.118 61.054 61.300 -0.214 0.000 1.324 281 I CB 0.807 38.588 38.000 -0.365 0.000 1.409 281 I HN 0.626 nan 8.210 nan 0.000 0.494 282 L N 4.465 125.622 121.223 -0.110 0.000 2.375 282 L HA 0.004 4.343 4.340 -0.001 0.000 0.215 282 L C 1.364 178.223 176.870 -0.018 0.000 1.108 282 L CA 0.594 55.398 54.840 -0.060 0.000 0.830 282 L CB -0.445 41.585 42.059 -0.049 0.000 0.959 282 L HN 0.685 nan 8.230 nan 0.000 0.457 283 T N -2.139 112.428 114.554 0.022 0.000 3.783 283 T HA 0.370 4.719 4.350 -0.001 0.000 0.262 283 T C -0.084 174.689 174.700 0.122 0.000 1.381 283 T CA -0.556 61.612 62.100 0.112 0.000 1.155 283 T CB -0.769 68.235 68.868 0.226 0.000 1.256 283 T HN 0.052 nan 8.240 nan 0.000 0.807 284 C N 1.426 120.745 119.300 0.033 0.000 2.667 284 C HA 0.657 5.117 4.460 -0.001 0.000 0.323 284 C C 0.906 175.915 174.990 0.030 0.000 1.214 284 C CA -1.373 57.663 59.018 0.029 0.000 1.721 284 C CB 1.156 28.877 27.740 -0.032 0.000 2.275 284 C HN 0.706 nan 8.230 nan 0.000 0.491 285 L N 0.000 121.243 121.223 0.034 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.860 54.840 0.034 0.000 0.813 285 L CB 0.000 42.078 42.059 0.032 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502