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 1yg6_1_F DATA FIRST_RESID 1 DATA SEQUENCE ALVPMVIEQT SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL DATA SEQUENCE EAENPEKDIY LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA DATA SEQUENCE FLLTAGAKGK RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN DATA SEQUENCE ELMALHTGQS LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 L N -0.664 120.553 121.223 -0.009 0.000 2.789 2 L HA 0.573 4.914 4.340 0.001 0.000 0.258 2 L C -1.532 175.328 176.870 -0.017 0.000 0.966 2 L CA -0.404 54.431 54.840 -0.008 0.000 0.916 2 L CB 1.754 43.807 42.059 -0.011 0.000 1.475 2 L HN 0.109 nan 8.230 nan 0.000 0.418 3 V N 4.028 123.936 119.914 -0.010 0.000 2.488 3 V HA 0.360 4.480 4.120 0.001 0.000 0.277 3 V C -1.916 174.150 176.094 -0.046 0.000 1.046 3 V CA -1.222 61.059 62.300 -0.032 0.000 0.986 3 V CB 0.721 32.545 31.823 0.001 0.000 0.989 3 V HN 0.718 nan 8.190 nan 0.000 0.475 4 P HA 0.086 nan 4.420 nan 0.000 0.258 4 P C -0.053 177.218 177.300 -0.049 0.000 1.187 4 P CA 0.520 63.580 63.100 -0.066 0.000 0.767 4 P CB 0.124 31.772 31.700 -0.087 0.000 0.770 5 M N 3.641 123.218 119.600 -0.038 0.000 3.561 5 M HA 0.136 4.616 4.480 0.001 0.000 0.230 5 M C 0.322 176.595 176.300 -0.045 0.000 1.387 5 M CA -0.559 54.721 55.300 -0.035 0.000 1.570 5 M CB -0.276 32.295 32.600 -0.048 0.000 1.057 5 M HN 0.117 nan 8.290 nan 0.000 0.607 6 V N -1.776 118.126 119.914 -0.021 0.000 3.234 6 V HA 0.589 4.710 4.120 0.001 0.000 0.317 6 V C 0.433 176.544 176.094 0.029 0.000 1.081 6 V CA -0.390 61.903 62.300 -0.012 0.000 1.037 6 V CB 1.910 33.727 31.823 -0.009 0.000 1.148 6 V HN 0.636 nan 8.190 nan 0.000 0.453 7 I N -1.815 118.776 120.570 0.034 0.000 3.694 7 I HA 0.373 4.544 4.170 0.001 0.000 0.259 7 I C -0.199 175.975 176.117 0.094 0.000 1.070 7 I CA -0.293 61.068 61.300 0.102 0.000 1.833 7 I CB -0.079 37.939 38.000 0.030 0.000 1.648 7 I HN 0.695 nan 8.210 nan 0.000 0.431 8 E N 3.376 123.608 120.200 0.053 0.000 3.301 8 E HA -0.164 4.187 4.350 0.001 0.000 0.171 8 E C -0.924 175.710 176.600 0.057 0.000 2.011 8 E CA 0.610 57.035 56.400 0.042 0.000 0.763 8 E CB -0.862 28.856 29.700 0.029 0.000 1.050 8 E HN 0.419 nan 8.360 nan 0.000 0.342 9 Q N -0.133 119.701 119.800 0.056 0.000 2.615 9 Q HA 0.538 4.878 4.340 0.001 0.000 0.298 9 Q C 0.652 176.678 176.000 0.043 0.000 1.023 9 Q CA -0.604 55.234 55.803 0.058 0.000 0.768 9 Q CB 1.341 30.129 28.738 0.084 0.000 1.500 9 Q HN 0.268 nan 8.270 nan 0.000 0.441 10 T N -0.355 114.223 114.554 0.040 0.000 2.837 10 T HA 0.041 4.392 4.350 0.001 0.000 0.248 10 T C 0.815 175.534 174.700 0.033 0.000 1.033 10 T CA 0.661 62.779 62.100 0.031 0.000 1.150 10 T CB 0.041 68.925 68.868 0.026 0.000 0.865 10 T HN 0.376 nan 8.240 nan 0.000 0.425 11 S N 0.597 116.320 115.700 0.038 0.000 2.625 11 S HA 0.306 4.776 4.470 0.001 0.000 0.258 11 S C 0.447 175.075 174.600 0.046 0.000 1.256 11 S CA -0.691 57.533 58.200 0.039 0.000 0.983 11 S CB 0.397 63.621 63.200 0.041 0.000 1.032 11 S HN 0.315 nan 8.310 nan 0.000 0.572 12 R N 0.001 120.529 120.500 0.046 0.000 2.543 12 R HA 0.402 4.743 4.340 0.001 0.000 0.277 12 R C 0.131 176.477 176.300 0.076 0.000 1.074 12 R CA -0.111 56.019 56.100 0.049 0.000 1.076 12 R CB 0.015 30.340 30.300 0.041 0.000 0.993 12 R HN 0.684 nan 8.270 nan 0.000 0.459 13 G N 1.563 110.409 108.800 0.076 0.000 2.400 13 G HA2 0.101 4.062 3.960 0.001 0.000 0.333 13 G HA3 0.101 4.062 3.960 0.001 0.000 0.333 13 G C -0.094 174.862 174.900 0.093 0.000 1.143 13 G CA -0.563 44.611 45.100 0.123 0.000 0.914 13 G HN 0.858 nan 8.290 nan 0.000 0.480 14 E N 0.897 121.206 120.200 0.181 0.000 2.013 14 E HA 0.046 4.397 4.350 0.001 0.000 0.194 14 E C 1.273 177.833 176.600 -0.066 0.000 0.973 14 E CA 0.666 57.140 56.400 0.124 0.000 0.842 14 E CB 0.180 30.064 29.700 0.306 0.000 0.801 14 E HN 0.636 nan 8.360 nan 0.000 0.476 15 R N -0.408 119.897 120.500 -0.324 0.000 3.212 15 R HA 0.415 4.755 4.340 0.001 0.000 0.240 15 R C -0.797 174.914 176.300 -0.981 0.000 1.470 15 R CA -0.417 55.397 56.100 -0.477 0.000 1.041 15 R CB 0.519 30.660 30.300 -0.266 0.000 1.494 15 R HN 0.107 nan 8.270 nan 0.000 0.502 16 S N 0.379 115.704 115.700 -0.625 0.000 2.474 16 S HA 0.453 4.923 4.470 0.001 0.000 0.276 16 S C -0.693 173.601 174.600 -0.510 0.000 1.227 16 S CA -0.671 57.216 58.200 -0.523 0.000 1.050 16 S CB -0.143 62.919 63.200 -0.229 0.000 0.939 16 S HN 0.300 nan 8.310 nan 0.000 0.490 17 F N 1.680 121.629 119.950 -0.001 0.000 2.523 17 F HA 0.449 4.977 4.527 0.001 0.000 0.329 17 F C 0.796 176.590 175.800 -0.009 0.000 1.061 17 F CA -1.555 56.446 58.000 0.003 0.000 0.967 17 F CB 0.877 39.884 39.000 0.012 0.000 1.218 17 F HN 0.638 nan 8.300 nan 0.000 0.480 18 D N 0.957 121.477 120.400 0.200 0.000 2.398 18 D HA 0.033 4.674 4.640 0.001 0.000 0.247 18 D C 1.244 177.553 176.300 0.015 0.000 1.227 18 D CA -0.376 53.667 54.000 0.071 0.000 0.980 18 D CB 1.273 42.124 40.800 0.086 0.000 1.106 18 D HN 0.370 nan 8.370 nan 0.000 0.493 19 I N -0.154 120.319 120.570 -0.161 0.000 2.493 19 I HA -0.246 3.925 4.170 0.001 0.000 0.254 19 I C 1.486 177.476 176.117 -0.213 0.000 1.160 19 I CA 1.024 62.179 61.300 -0.241 0.000 1.445 19 I CB -0.639 37.109 38.000 -0.420 0.000 1.086 19 I HN 0.332 nan 8.210 nan 0.000 0.433 20 Y N 0.832 121.159 120.300 0.044 0.000 2.314 20 Y HA -0.098 4.452 4.550 0.001 0.000 0.293 20 Y C 2.858 178.820 175.900 0.104 0.000 1.129 20 Y CA 1.169 59.327 58.100 0.096 0.000 1.201 20 Y CB -0.990 37.518 38.460 0.079 0.000 0.999 20 Y HN 0.135 nan 8.280 nan 0.000 0.541 21 S N -0.105 115.711 115.700 0.194 0.000 2.368 21 S HA -0.189 4.281 4.470 0.001 0.000 0.224 21 S C 2.038 176.672 174.600 0.057 0.000 1.029 21 S CA 1.305 59.554 58.200 0.083 0.000 0.988 21 S CB -0.278 62.935 63.200 0.021 0.000 0.838 21 S HN 0.259 nan 8.310 nan 0.000 0.462 22 R N 1.773 122.321 120.500 0.080 0.000 2.091 22 R HA 0.074 4.414 4.340 0.001 0.000 0.238 22 R C 1.952 178.308 176.300 0.094 0.000 1.136 22 R CA 1.379 57.524 56.100 0.074 0.000 0.959 22 R CB -0.924 29.421 30.300 0.074 0.000 0.856 22 R HN 0.428 nan 8.270 nan 0.000 0.437 23 L N 0.037 121.344 121.223 0.140 0.000 2.217 23 L HA -0.057 4.283 4.340 0.001 0.000 0.211 23 L C 2.054 179.030 176.870 0.176 0.000 1.107 23 L CA 0.313 55.260 54.840 0.178 0.000 0.783 23 L CB -0.441 41.796 42.059 0.297 0.000 0.919 23 L HN 0.217 nan 8.230 nan 0.000 0.442 24 L N 0.171 121.503 121.223 0.181 0.000 2.191 24 L HA -0.175 4.165 4.340 0.001 0.000 0.212 24 L C 2.397 179.362 176.870 0.159 0.000 1.103 24 L CA 1.692 56.636 54.840 0.174 0.000 0.769 24 L CB -0.488 41.666 42.059 0.158 0.000 0.908 24 L HN 0.103 nan 8.230 nan 0.000 0.438 25 K N -0.581 119.893 120.400 0.122 0.000 2.283 25 K HA -0.071 4.249 4.320 0.001 0.000 0.202 25 K C 1.140 177.794 176.600 0.090 0.000 1.048 25 K CA 0.816 57.163 56.287 0.101 0.000 0.948 25 K CB 0.002 32.541 32.500 0.065 0.000 0.742 25 K HN 0.346 nan 8.250 nan 0.000 0.458 26 E N 0.657 120.916 120.200 0.098 0.000 2.437 26 E HA 0.042 4.392 4.350 0.001 0.000 0.189 26 E C -0.273 176.407 176.600 0.133 0.000 1.054 26 E CA -0.036 56.419 56.400 0.091 0.000 0.874 26 E CB 0.227 29.970 29.700 0.071 0.000 1.011 26 E HN 0.185 nan 8.360 nan 0.000 0.474 27 R N -0.656 119.929 120.500 0.143 0.000 3.656 27 R HA -0.119 4.221 4.340 0.001 0.000 0.297 27 R C -0.480 175.944 176.300 0.207 0.000 1.166 27 R CA 0.332 56.530 56.100 0.163 0.000 0.799 27 R CB -2.569 27.829 30.300 0.163 0.000 1.285 27 R HN -0.071 nan 8.270 nan 0.000 0.477 28 V N 2.097 122.112 119.914 0.169 0.000 2.398 28 V HA 0.525 4.646 4.120 0.001 0.000 0.286 28 V C 0.638 176.750 176.094 0.029 0.000 1.026 28 V CA -0.434 61.934 62.300 0.113 0.000 0.868 28 V CB 1.996 33.857 31.823 0.063 0.000 0.982 28 V HN 0.139 nan 8.190 nan 0.000 0.443 29 I N 4.622 125.164 120.570 -0.046 0.000 2.509 29 I HA 0.514 4.685 4.170 0.001 0.000 0.293 29 I C -1.032 174.991 176.117 -0.156 0.000 1.020 29 I CA -0.381 60.907 61.300 -0.019 0.000 1.088 29 I CB 2.029 40.051 38.000 0.037 0.000 1.267 29 I HN 0.400 nan 8.210 nan 0.000 0.430 30 F N 6.166 126.167 119.950 0.086 0.000 2.436 30 F HA 0.430 4.958 4.527 0.001 0.000 0.340 30 F C -0.274 175.533 175.800 0.013 0.000 1.113 30 F CA -0.830 57.212 58.000 0.069 0.000 1.022 30 F CB 1.605 40.594 39.000 -0.018 0.000 1.128 30 F HN 0.156 nan 8.300 nan 0.000 0.466 31 L N 4.011 125.362 121.223 0.213 0.000 2.295 31 L HA 0.625 4.966 4.340 0.001 0.000 0.281 31 L C -0.809 176.143 176.870 0.137 0.000 1.018 31 L CA -0.267 54.651 54.840 0.130 0.000 0.841 31 L CB 0.309 42.429 42.059 0.100 0.000 1.218 31 L HN 0.560 nan 8.230 nan 0.000 0.424 32 T N 3.442 118.052 114.554 0.094 0.000 2.886 32 T HA 0.850 5.201 4.350 0.001 0.000 0.292 32 T C 0.063 174.793 174.700 0.050 0.000 1.012 32 T CA -0.004 62.143 62.100 0.078 0.000 0.982 32 T CB 1.585 70.484 68.868 0.053 0.000 1.018 32 T HN 1.230 nan 8.240 nan 0.000 0.451 33 G N 2.460 111.291 108.800 0.052 0.000 2.681 33 G HA2 -0.165 3.796 3.960 0.001 0.000 0.220 33 G HA3 -0.165 3.796 3.960 0.001 0.000 0.220 33 G C -0.735 174.191 174.900 0.043 0.000 1.353 33 G CA -0.943 44.183 45.100 0.042 0.000 0.872 33 G HN 0.849 nan 8.290 nan 0.000 0.557 34 Q N -0.928 118.895 119.800 0.039 0.000 2.330 34 Q HA 0.371 4.712 4.340 0.001 0.000 0.279 34 Q C 0.632 176.656 176.000 0.041 0.000 1.024 34 Q CA 0.111 55.937 55.803 0.038 0.000 0.900 34 Q CB 1.723 30.483 28.738 0.036 0.000 1.221 34 Q HN 1.077 nan 8.270 nan 0.000 0.396 35 V N 3.196 123.134 119.914 0.040 0.000 2.488 35 V HA 0.263 4.384 4.120 0.001 0.000 0.277 35 V C -0.293 175.823 176.094 0.037 0.000 1.046 35 V CA 0.253 62.577 62.300 0.040 0.000 0.986 35 V CB 1.122 32.970 31.823 0.041 0.000 0.989 35 V HN 0.850 nan 8.190 nan 0.000 0.475 36 E N 4.195 124.419 120.200 0.040 0.000 2.430 36 E HA 0.243 4.594 4.350 0.001 0.000 0.279 36 E C -0.167 176.451 176.600 0.029 0.000 1.003 36 E CA -0.470 55.955 56.400 0.042 0.000 0.801 36 E CB 2.003 31.741 29.700 0.063 0.000 1.313 36 E HN 0.634 nan 8.360 nan 0.000 0.459 37 D N 0.720 121.119 120.400 -0.002 0.000 2.133 37 D HA -0.194 4.447 4.640 0.001 0.000 0.192 37 D C 1.482 177.681 176.300 -0.167 0.000 1.001 37 D CA 1.970 55.908 54.000 -0.105 0.000 0.844 37 D CB -0.166 40.513 40.800 -0.202 0.000 0.944 37 D HN 0.477 nan 8.370 nan 0.000 0.447 38 H N -0.585 118.492 119.070 0.011 0.000 2.363 38 H HA -0.029 4.527 4.556 0.001 0.000 0.301 38 H C 2.072 177.406 175.328 0.009 0.000 1.074 38 H CA 1.591 57.645 56.048 0.010 0.000 1.354 38 H CB -0.209 29.557 29.762 0.008 0.000 1.397 38 H HN 0.205 nan 8.280 nan 0.000 0.516 39 M N -0.220 119.448 119.600 0.114 0.000 2.296 39 M HA 0.138 4.618 4.480 0.001 0.000 0.265 39 M C 2.238 178.563 176.300 0.042 0.000 1.064 39 M CA 1.778 57.117 55.300 0.065 0.000 1.109 39 M CB -0.289 32.342 32.600 0.052 0.000 1.396 39 M HN 0.127 nan 8.290 nan 0.000 0.430 40 A N 0.700 123.539 122.820 0.031 0.000 1.929 40 A HA -0.084 4.237 4.320 0.001 0.000 0.216 40 A C 2.218 179.810 177.584 0.014 0.000 1.176 40 A CA 1.704 53.755 52.037 0.023 0.000 0.628 40 A CB -1.024 17.986 19.000 0.016 0.000 0.816 40 A HN 0.627 nan 8.150 nan 0.000 0.444 41 N N 0.114 118.811 118.700 -0.005 0.000 2.166 41 N HA -0.127 4.613 4.740 0.001 0.000 0.186 41 N C 1.532 177.052 175.510 0.015 0.000 1.019 41 N CA 1.471 54.516 53.050 -0.008 0.000 0.856 41 N CB -0.487 37.977 38.487 -0.038 0.000 0.993 41 N HN 0.310 nan 8.380 nan 0.000 0.426 42 L N 0.553 121.792 121.223 0.027 0.000 2.083 42 L HA 0.068 4.408 4.340 0.001 0.000 0.209 42 L C 2.080 178.968 176.870 0.029 0.000 1.083 42 L CA 1.175 56.031 54.840 0.026 0.000 0.752 42 L CB -0.364 41.711 42.059 0.026 0.000 0.899 42 L HN 0.203 nan 8.230 nan 0.000 0.433 43 I N -2.130 118.460 120.570 0.033 0.000 2.286 43 I HA -0.233 3.937 4.170 0.001 0.000 0.245 43 I C 2.257 178.400 176.117 0.044 0.000 1.104 43 I CA 0.726 62.050 61.300 0.040 0.000 1.397 43 I CB -0.205 37.821 38.000 0.042 0.000 1.072 43 I HN 0.013 nan 8.210 nan 0.000 0.417 44 V N 1.016 120.953 119.914 0.038 0.000 2.343 44 V HA -0.310 3.811 4.120 0.001 0.000 0.247 44 V C 2.681 178.808 176.094 0.054 0.000 1.051 44 V CA 2.057 64.381 62.300 0.041 0.000 1.036 44 V CB -0.921 30.918 31.823 0.026 0.000 0.654 44 V HN 0.501 nan 8.190 nan 0.000 0.451 45 A N -0.983 121.866 122.820 0.048 0.000 1.930 45 A HA -0.265 4.056 4.320 0.001 0.000 0.217 45 A C 2.156 179.799 177.584 0.097 0.000 1.175 45 A CA 1.773 53.847 52.037 0.060 0.000 0.627 45 A CB -0.410 18.608 19.000 0.031 0.000 0.815 45 A HN 0.633 nan 8.150 nan 0.000 0.443 46 Q N -1.008 118.844 119.800 0.085 0.000 2.119 46 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 46 Q C 2.167 178.269 176.000 0.169 0.000 0.972 46 Q CA 1.555 57.437 55.803 0.132 0.000 0.847 46 Q CB -0.256 28.539 28.738 0.096 0.000 0.903 46 Q HN 0.707 nan 8.270 nan 0.000 0.433 47 M N 0.148 119.813 119.600 0.108 0.000 2.086 47 M HA -0.171 4.309 4.480 0.001 0.000 0.261 47 M C 2.078 178.434 176.300 0.093 0.000 1.067 47 M CA 1.388 56.737 55.300 0.082 0.000 1.116 47 M CB -0.200 32.433 32.600 0.054 0.000 1.348 47 M HN 0.224 nan 8.290 nan 0.000 0.407 48 L N -1.031 120.261 121.223 0.115 0.000 2.083 48 L HA -0.212 4.129 4.340 0.001 0.000 0.209 48 L C 2.483 179.433 176.870 0.134 0.000 1.083 48 L CA 1.150 56.061 54.840 0.118 0.000 0.752 48 L CB -0.651 41.478 42.059 0.118 0.000 0.899 48 L HN 0.242 nan 8.230 nan 0.000 0.433 49 F N 0.650 120.613 119.950 0.021 0.000 2.146 49 F HA -0.184 4.343 4.527 0.001 0.000 0.298 49 F C 2.144 177.950 175.800 0.010 0.000 1.096 49 F CA 1.456 59.465 58.000 0.015 0.000 1.275 49 F CB -0.158 38.851 39.000 0.014 0.000 1.008 49 F HN -0.134 nan 8.300 nan 0.000 0.480 50 L N 0.151 121.358 121.223 -0.026 0.000 2.093 50 L HA -0.172 4.168 4.340 0.001 0.000 0.208 50 L C 2.528 179.307 176.870 -0.152 0.000 1.085 50 L CA 1.736 56.487 54.840 -0.148 0.000 0.755 50 L CB -0.869 41.194 42.059 0.007 0.000 0.904 50 L HN 0.263 nan 8.230 nan 0.000 0.435 51 E N 0.700 120.851 120.200 -0.081 0.000 2.110 51 E HA -0.246 4.104 4.350 0.001 0.000 0.193 51 E C 2.188 178.724 176.600 -0.107 0.000 0.988 51 E CA 1.222 57.574 56.400 -0.079 0.000 0.804 51 E CB 0.056 29.732 29.700 -0.040 0.000 0.745 51 E HN 0.458 nan 8.360 nan 0.000 0.458 52 A N 1.229 123.973 122.820 -0.127 0.000 1.930 52 A HA -0.163 4.157 4.320 0.001 0.000 0.217 52 A C 1.992 179.458 177.584 -0.197 0.000 1.175 52 A CA 1.249 53.206 52.037 -0.134 0.000 0.627 52 A CB -0.333 18.607 19.000 -0.101 0.000 0.815 52 A HN 0.232 nan 8.150 nan 0.000 0.443 53 E N -0.347 119.656 120.200 -0.328 0.000 2.047 53 E HA -0.106 4.245 4.350 0.001 0.000 0.191 53 E C 0.085 176.582 176.600 -0.173 0.000 0.987 53 E CA 0.848 57.062 56.400 -0.309 0.000 0.799 53 E CB -0.059 29.375 29.700 -0.444 0.000 0.752 53 E HN 0.524 nan 8.360 nan 0.000 0.449 54 N N -0.875 117.737 118.700 -0.147 0.000 2.655 54 N HA 0.093 4.834 4.740 0.001 0.000 0.277 54 N C -2.599 172.858 175.510 -0.088 0.000 1.177 54 N CA -1.218 51.774 53.050 -0.096 0.000 0.882 54 N CB 1.582 40.025 38.487 -0.074 0.000 1.481 54 N HN -0.288 nan 8.380 nan 0.000 0.547 55 P HA 0.011 nan 4.420 nan 0.000 0.230 55 P C 0.642 177.895 177.300 -0.078 0.000 1.158 55 P CA 0.872 63.922 63.100 -0.083 0.000 0.769 55 P CB 0.627 32.279 31.700 -0.080 0.000 0.807 56 E N -0.342 119.818 120.200 -0.066 0.000 2.413 56 E HA 0.082 4.432 4.350 0.001 0.000 0.203 56 E C 0.332 176.900 176.600 -0.053 0.000 0.957 56 E CA 0.334 56.699 56.400 -0.058 0.000 0.950 56 E CB -0.075 29.597 29.700 -0.046 0.000 0.957 56 E HN 0.044 nan 8.360 nan 0.000 0.497 57 K N 1.538 121.908 120.400 -0.049 0.000 2.218 57 K HA 0.144 4.464 4.320 0.001 0.000 0.276 57 K C -0.551 176.007 176.600 -0.070 0.000 1.022 57 K CA -0.599 55.666 56.287 -0.037 0.000 0.946 57 K CB 0.676 33.169 32.500 -0.012 0.000 1.000 57 K HN 0.050 nan 8.250 nan 0.000 0.468 58 D N 1.600 121.946 120.400 -0.089 0.000 2.378 58 D HA 0.119 4.760 4.640 0.001 0.000 0.238 58 D C 0.056 176.165 176.300 -0.318 0.000 1.180 58 D CA 0.334 54.196 54.000 -0.230 0.000 0.895 58 D CB 0.557 41.166 40.800 -0.319 0.000 1.192 58 D HN 0.260 nan 8.370 nan 0.000 0.438 59 I N 0.933 121.241 120.570 -0.436 0.000 2.569 59 I HA 0.245 4.415 4.170 0.001 0.000 0.296 59 I C -0.924 174.828 176.117 -0.609 0.000 1.028 59 I CA -0.908 60.185 61.300 -0.346 0.000 1.082 59 I CB 1.338 39.242 38.000 -0.161 0.000 1.264 59 I HN 0.178 nan 8.210 nan 0.000 0.429 60 Y N 5.808 126.082 120.300 -0.042 0.000 2.334 60 Y HA 0.469 5.020 4.550 0.001 0.000 0.336 60 Y C -0.444 175.383 175.900 -0.122 0.000 0.960 60 Y CA -0.750 57.294 58.100 -0.094 0.000 1.164 60 Y CB 1.513 39.919 38.460 -0.090 0.000 1.155 60 Y HN 0.310 nan 8.280 nan 0.000 0.478 61 L N 5.071 126.252 121.223 -0.070 0.000 2.276 61 L HA 0.482 4.823 4.340 0.001 0.000 0.286 61 L C -1.479 175.329 176.870 -0.104 0.000 1.024 61 L CA -0.738 54.066 54.840 -0.061 0.000 0.826 61 L CB -0.093 41.940 42.059 -0.043 0.000 1.211 61 L HN 0.459 nan 8.230 nan 0.000 0.422 62 Y N 5.402 125.628 120.300 -0.123 0.000 2.304 62 Y HA 0.501 5.052 4.550 0.001 0.000 0.328 62 Y C 0.118 176.052 175.900 0.058 0.000 1.123 62 Y CA 0.140 58.218 58.100 -0.037 0.000 1.218 62 Y CB 1.048 39.450 38.460 -0.096 0.000 1.207 62 Y HN 0.430 nan 8.280 nan 0.000 0.495 63 I N 3.806 124.500 120.570 0.206 0.000 2.418 63 I HA 0.270 4.441 4.170 0.001 0.000 0.287 63 I C -0.772 175.445 176.117 0.167 0.000 1.008 63 I CA -0.699 60.697 61.300 0.160 0.000 1.104 63 I CB 1.583 39.637 38.000 0.090 0.000 1.264 63 I HN 0.535 nan 8.210 nan 0.000 0.438 64 N N 4.519 123.312 118.700 0.156 0.000 2.640 64 N HA 0.390 5.131 4.740 0.001 0.000 0.262 64 N C -1.653 173.915 175.510 0.096 0.000 1.174 64 N CA -0.171 52.955 53.050 0.126 0.000 0.791 64 N CB 1.493 40.062 38.487 0.137 0.000 1.279 64 N HN 0.592 nan 8.380 nan 0.000 0.535 65 S N 2.938 118.684 115.700 0.077 0.000 2.537 65 S HA 0.591 5.062 4.470 0.001 0.000 0.270 65 S C -2.528 172.099 174.600 0.045 0.000 1.142 65 S CA -1.002 57.234 58.200 0.060 0.000 0.870 65 S CB 1.767 65.003 63.200 0.061 0.000 1.112 65 S HN 0.328 nan 8.310 nan 0.000 0.466 66 P HA 0.323 nan 4.420 nan 0.000 0.255 66 P C 0.856 178.162 177.300 0.011 0.000 1.248 66 P CA 0.926 64.043 63.100 0.029 0.000 0.807 66 P CB -0.047 31.678 31.700 0.041 0.000 1.150 67 G N -1.250 107.561 108.800 0.018 0.000 2.396 67 G HA2 0.320 4.280 3.960 0.001 0.000 0.254 67 G HA3 0.320 4.280 3.960 0.001 0.000 0.254 67 G C -0.335 174.582 174.900 0.028 0.000 1.248 67 G CA -0.307 44.801 45.100 0.013 0.000 1.033 67 G HN 0.570 nan 8.290 nan 0.000 0.502 68 G N -2.688 106.129 108.800 0.028 0.000 2.398 68 G HA2 0.527 4.488 3.960 0.001 0.000 0.251 68 G HA3 0.527 4.488 3.960 0.001 0.000 0.251 68 G C -0.625 174.286 174.900 0.017 0.000 1.277 68 G CA 0.588 45.705 45.100 0.028 0.000 0.927 68 G HN 1.837 nan 8.290 nan 0.000 0.477 69 V N 2.175 122.097 119.914 0.014 0.000 2.529 69 V HA 0.150 4.271 4.120 0.001 0.000 0.292 69 V C 1.949 178.033 176.094 -0.017 0.000 1.028 69 V CA 0.329 62.630 62.300 0.002 0.000 1.074 69 V CB 0.647 32.474 31.823 0.007 0.000 0.958 69 V HN 0.588 nan 8.190 nan 0.000 0.481 70 I N 3.963 124.510 120.570 -0.039 0.000 2.127 70 I HA -0.233 3.937 4.170 0.001 0.000 0.241 70 I C 2.650 178.728 176.117 -0.065 0.000 1.075 70 I CA 2.036 63.288 61.300 -0.080 0.000 1.334 70 I CB -0.494 37.441 38.000 -0.108 0.000 1.040 70 I HN 0.924 nan 8.210 nan 0.000 0.405 71 T N -0.371 114.158 114.554 -0.042 0.000 2.720 71 T HA -0.165 4.186 4.350 0.001 0.000 0.268 71 T C 1.992 176.685 174.700 -0.011 0.000 1.037 71 T CA 1.138 63.221 62.100 -0.028 0.000 1.144 71 T CB -0.621 68.234 68.868 -0.022 0.000 0.864 71 T HN 0.373 nan 8.240 nan 0.000 0.444 72 A N 1.955 124.770 122.820 -0.009 0.000 1.877 72 A HA 0.236 4.557 4.320 0.001 0.000 0.216 72 A C 2.784 180.383 177.584 0.024 0.000 1.186 72 A CA 1.704 53.741 52.037 0.000 0.000 0.620 72 A CB -1.633 17.367 19.000 0.000 0.000 0.822 72 A HN 0.628 nan 8.150 nan 0.000 0.443 73 G N -1.091 107.724 108.800 0.026 0.000 2.432 73 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 73 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 73 G C 1.398 176.365 174.900 0.111 0.000 1.135 73 G CA 1.240 46.379 45.100 0.065 0.000 0.767 73 G HN 0.340 nan 8.290 nan 0.000 0.550 74 M N 2.027 121.667 119.600 0.066 0.000 2.374 74 M HA -0.023 4.458 4.480 0.001 0.000 0.264 74 M C 2.839 179.230 176.300 0.152 0.000 1.067 74 M CA 1.288 56.663 55.300 0.124 0.000 1.103 74 M CB -0.909 31.712 32.600 0.035 0.000 1.402 74 M HN 0.424 nan 8.290 nan 0.000 0.444 75 S N 0.324 116.075 115.700 0.085 0.000 2.383 75 S HA -0.073 4.397 4.470 0.001 0.000 0.227 75 S C 1.991 176.638 174.600 0.078 0.000 1.026 75 S CA 0.912 59.147 58.200 0.059 0.000 0.981 75 S CB -0.747 62.465 63.200 0.020 0.000 0.818 75 S HN 0.475 nan 8.310 nan 0.000 0.472 76 I N 0.213 120.841 120.570 0.097 0.000 2.202 76 I HA -0.101 4.069 4.170 0.001 0.000 0.242 76 I C 2.550 178.737 176.117 0.116 0.000 1.091 76 I CA 1.710 63.066 61.300 0.093 0.000 1.368 76 I CB -0.557 37.501 38.000 0.096 0.000 1.058 76 I HN 0.282 nan 8.210 nan 0.000 0.410 77 Y N 2.059 122.406 120.300 0.078 0.000 2.114 77 Y HA -0.357 4.193 4.550 0.001 0.000 0.282 77 Y C 2.191 178.138 175.900 0.079 0.000 1.165 77 Y CA 2.031 60.183 58.100 0.088 0.000 1.148 77 Y CB -0.304 38.276 38.460 0.200 0.000 0.972 77 Y HN 0.184 nan 8.280 nan 0.000 0.504 78 D N -0.990 119.506 120.400 0.161 0.000 2.178 78 D HA -0.128 4.512 4.640 0.001 0.000 0.202 78 D C 2.117 178.426 176.300 0.015 0.000 0.974 78 D CA 1.793 55.835 54.000 0.070 0.000 0.841 78 D CB -0.300 40.575 40.800 0.125 0.000 0.953 78 D HN 0.401 nan 8.370 nan 0.000 0.478 79 T N 0.395 114.965 114.554 0.026 0.000 2.857 79 T HA -0.054 4.297 4.350 0.001 0.000 0.266 79 T C 2.110 176.837 174.700 0.044 0.000 1.048 79 T CA 0.674 62.812 62.100 0.064 0.000 1.139 79 T CB -0.045 68.852 68.868 0.050 0.000 0.874 79 T HN 0.129 nan 8.240 nan 0.000 0.455 80 M N 0.901 120.471 119.600 -0.050 0.000 2.108 80 M HA -0.127 4.353 4.480 0.001 0.000 0.261 80 M C 2.493 178.718 176.300 -0.125 0.000 1.066 80 M CA 1.361 56.600 55.300 -0.102 0.000 1.107 80 M CB -0.257 32.242 32.600 -0.168 0.000 1.356 80 M HN 0.093 nan 8.290 nan 0.000 0.406 81 Q N -0.864 118.826 119.800 -0.183 0.000 2.187 81 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 81 Q C 1.872 177.864 176.000 -0.013 0.000 0.957 81 Q CA 1.245 56.966 55.803 -0.136 0.000 0.857 81 Q CB -0.636 27.982 28.738 -0.199 0.000 0.929 81 Q HN 0.520 nan 8.270 nan 0.000 0.453 82 F N 2.397 122.288 119.950 -0.098 0.000 2.128 82 F HA -0.010 4.518 4.527 0.001 0.000 0.295 82 F C 1.202 176.970 175.800 -0.053 0.000 1.100 82 F CA 0.059 58.024 58.000 -0.058 0.000 1.260 82 F CB -0.085 38.892 39.000 -0.039 0.000 1.009 82 F HN -0.005 nan 8.300 nan 0.000 0.476 83 I N -0.426 120.094 120.570 -0.083 0.000 2.892 83 I HA 0.002 4.173 4.170 0.001 0.000 0.287 83 I C 1.491 177.471 176.117 -0.229 0.000 1.205 83 I CA -0.589 60.595 61.300 -0.194 0.000 1.409 83 I CB 0.423 38.408 38.000 -0.026 0.000 1.367 83 I HN 0.016 nan 8.210 nan 0.000 0.597 84 K N 2.798 123.065 120.400 -0.222 0.000 2.026 84 K HA 0.039 4.360 4.320 0.001 0.000 0.208 84 K C -1.342 175.178 176.600 -0.132 0.000 1.048 84 K CA 0.944 57.124 56.287 -0.178 0.000 0.929 84 K CB -1.539 30.869 32.500 -0.153 0.000 0.713 84 K HN 0.649 nan 8.250 nan 0.000 0.439 85 P HA 0.061 nan 4.420 nan 0.000 0.274 85 P C -0.635 176.594 177.300 -0.118 0.000 1.231 85 P CA -0.013 63.021 63.100 -0.110 0.000 0.790 85 P CB 0.404 32.041 31.700 -0.106 0.000 0.951 86 D N 0.410 120.736 120.400 -0.123 0.000 2.389 86 D HA 0.148 4.789 4.640 0.001 0.000 0.247 86 D C -0.226 175.972 176.300 -0.170 0.000 1.128 86 D CA 0.158 54.080 54.000 -0.131 0.000 0.884 86 D CB 0.607 41.336 40.800 -0.119 0.000 1.194 86 D HN -0.025 nan 8.370 nan 0.000 0.441 87 V N 2.248 122.068 119.914 -0.157 0.000 2.311 87 V HA 0.149 4.270 4.120 0.001 0.000 0.275 87 V C 0.484 176.475 176.094 -0.173 0.000 1.022 87 V CA -0.644 61.550 62.300 -0.177 0.000 0.830 87 V CB 1.290 33.034 31.823 -0.133 0.000 1.012 87 V HN 0.456 nan 8.190 nan 0.000 0.452 88 S N 4.460 120.024 115.700 -0.228 0.000 2.523 88 S HA 0.507 4.978 4.470 0.001 0.000 0.275 88 S C 0.323 174.880 174.600 -0.072 0.000 1.281 88 S CA -0.375 57.754 58.200 -0.119 0.000 1.050 88 S CB 0.583 63.731 63.200 -0.087 0.000 0.937 88 S HN 0.933 nan 8.310 nan 0.000 0.492 89 T N 3.115 117.648 114.554 -0.035 0.000 2.855 89 T HA 0.705 5.056 4.350 0.001 0.000 0.281 89 T C -0.353 174.351 174.700 0.006 0.000 1.007 89 T CA -0.767 61.305 62.100 -0.046 0.000 1.009 89 T CB 0.715 69.546 68.868 -0.062 0.000 0.983 89 T HN 0.525 nan 8.240 nan 0.000 0.455 90 I N 1.927 122.439 120.570 -0.097 0.000 2.468 90 I HA 0.342 4.513 4.170 0.001 0.000 0.285 90 I C -0.135 175.977 176.117 -0.007 0.000 1.039 90 I CA -0.921 60.322 61.300 -0.096 0.000 1.074 90 I CB 1.754 39.464 38.000 -0.483 0.000 1.228 90 I HN 0.813 nan 8.210 nan 0.000 0.436 91 C N 9.147 128.487 119.300 0.068 0.000 2.347 91 C HA 0.738 5.199 4.460 0.001 0.000 0.353 91 C C 0.215 175.286 174.990 0.135 0.000 1.273 91 C CA -0.506 58.571 59.018 0.098 0.000 1.861 91 C CB -0.430 27.356 27.740 0.075 0.000 2.420 91 C HN 0.815 nan 8.230 nan 0.000 0.542 92 M N 6.461 126.163 119.600 0.169 0.000 2.326 92 M HA 0.669 5.149 4.480 0.001 0.000 0.306 92 M C 0.546 176.923 176.300 0.127 0.000 1.054 92 M CA 0.408 55.807 55.300 0.164 0.000 0.922 92 M CB 1.685 34.422 32.600 0.229 0.000 1.632 92 M HN 1.057 nan 8.290 nan 0.000 0.436 93 G N 2.793 111.651 108.800 0.096 0.000 4.886 93 G HA2 -0.278 3.682 3.960 0.001 0.000 0.305 93 G HA3 -0.278 3.682 3.960 0.001 0.000 0.305 93 G C -0.305 174.642 174.900 0.079 0.000 1.483 93 G CA 0.727 45.875 45.100 0.080 0.000 1.029 93 G HN 1.296 nan 8.290 nan 0.000 0.746 94 Q N -0.802 119.048 119.800 0.084 0.000 2.522 94 Q HA 0.709 5.049 4.340 0.001 0.000 0.285 94 Q C -1.145 174.897 176.000 0.070 0.000 0.982 94 Q CA -0.338 55.513 55.803 0.080 0.000 0.805 94 Q CB 1.796 30.586 28.738 0.086 0.000 1.457 94 Q HN 2.050 nan 8.270 nan 0.000 0.394 95 A N 1.048 123.899 122.820 0.052 0.000 2.522 95 A HA 0.822 5.143 4.320 0.001 0.000 0.285 95 A C -1.120 176.460 177.584 -0.006 0.000 1.198 95 A CA 0.010 52.067 52.037 0.032 0.000 0.742 95 A CB 1.023 20.043 19.000 0.033 0.000 1.176 95 A HN 0.916 nan 8.150 nan 0.000 0.444 96 A N 1.730 124.534 122.820 -0.027 0.000 2.355 96 A HA 0.904 5.224 4.320 0.001 0.000 0.324 96 A C 0.789 178.279 177.584 -0.156 0.000 1.117 96 A CA 0.378 52.348 52.037 -0.112 0.000 0.785 96 A CB 0.970 19.910 19.000 -0.100 0.000 1.254 96 A HN 2.328 nan 8.150 nan 0.000 0.453 97 S N -0.027 115.484 115.700 -0.314 0.000 4.054 97 S HA -0.329 4.142 4.470 0.001 0.000 0.618 97 S C 1.557 176.108 174.600 -0.082 0.000 2.026 97 S CA 2.264 60.263 58.200 -0.336 0.000 4.205 97 S CB -1.256 61.751 63.200 -0.322 0.000 0.233 97 S HN 1.964 nan 8.310 nan 0.000 0.612 98 M N 2.335 121.917 119.600 -0.030 0.000 2.346 98 M HA 0.087 4.568 4.480 0.001 0.000 0.263 98 M C 1.754 178.111 176.300 0.094 0.000 1.064 98 M CA 2.701 58.022 55.300 0.036 0.000 1.083 98 M CB -1.189 31.416 32.600 0.008 0.000 1.399 98 M HN 0.575 nan 8.290 nan 0.000 0.435 99 G N -0.952 107.874 108.800 0.044 0.000 2.408 99 G HA2 -0.044 3.917 3.960 0.001 0.000 0.217 99 G HA3 -0.044 3.917 3.960 0.001 0.000 0.217 99 G C 1.526 176.457 174.900 0.051 0.000 1.150 99 G CA 0.762 45.894 45.100 0.053 0.000 0.776 99 G HN 0.644 nan 8.290 nan 0.000 0.542 100 A N 0.280 123.118 122.820 0.029 0.000 1.929 100 A HA 0.144 4.464 4.320 0.001 0.000 0.216 100 A C 2.118 179.729 177.584 0.046 0.000 1.176 100 A CA 1.316 53.363 52.037 0.017 0.000 0.628 100 A CB -0.490 18.494 19.000 -0.026 0.000 0.816 100 A HN 0.363 nan 8.150 nan 0.000 0.444 101 F N 0.632 120.551 119.950 -0.052 0.000 2.134 101 F HA -0.127 4.401 4.527 0.001 0.000 0.299 101 F C 1.849 177.628 175.800 -0.035 0.000 1.097 101 F CA 1.703 59.672 58.000 -0.051 0.000 1.264 101 F CB -0.155 38.807 39.000 -0.064 0.000 1.001 101 F HN 0.133 nan 8.300 nan 0.000 0.479 102 L N -0.536 120.743 121.223 0.092 0.000 2.156 102 L HA -0.149 4.192 4.340 0.001 0.000 0.208 102 L C 2.338 179.165 176.870 -0.072 0.000 1.095 102 L CA 0.574 55.428 54.840 0.023 0.000 0.770 102 L CB -0.711 41.414 42.059 0.109 0.000 0.914 102 L HN 0.280 nan 8.230 nan 0.000 0.439 103 L N -0.474 120.718 121.223 -0.051 0.000 2.017 103 L HA -0.204 4.136 4.340 0.001 0.000 0.208 103 L C 2.484 179.281 176.870 -0.120 0.000 1.073 103 L CA 2.200 57.004 54.840 -0.061 0.000 0.745 103 L CB -0.813 41.232 42.059 -0.023 0.000 0.894 103 L HN 0.085 nan 8.230 nan 0.000 0.432 104 T N -1.091 113.366 114.554 -0.161 0.000 3.007 104 T HA -0.010 4.340 4.350 0.001 0.000 0.270 104 T C 1.606 176.104 174.700 -0.336 0.000 1.107 104 T CA 0.907 62.892 62.100 -0.191 0.000 1.118 104 T CB -0.290 68.488 68.868 -0.151 0.000 0.889 104 T HN 0.526 nan 8.240 nan 0.000 0.506 105 A N 0.374 122.908 122.820 -0.478 0.000 2.235 105 A HA 0.485 4.806 4.320 0.001 0.000 0.208 105 A C 1.391 178.782 177.584 -0.322 0.000 1.172 105 A CA 0.387 52.029 52.037 -0.658 0.000 0.786 105 A CB -0.739 18.017 19.000 -0.408 0.000 0.804 105 A HN 0.555 nan 8.150 nan 0.000 0.479 106 G N -0.832 107.845 108.800 -0.205 0.000 2.699 106 G HA2 0.442 4.403 3.960 0.001 0.000 0.246 106 G HA3 0.442 4.403 3.960 0.001 0.000 0.246 106 G C 0.461 175.299 174.900 -0.104 0.000 1.219 106 G CA 0.028 45.043 45.100 -0.142 0.000 0.866 106 G HN 0.848 nan 8.290 nan 0.000 0.572 107 A N 0.275 123.034 122.820 -0.103 0.000 2.540 107 A HA 0.395 4.715 4.320 0.001 0.000 0.239 107 A C 0.848 178.381 177.584 -0.084 0.000 1.061 107 A CA 0.023 52.010 52.037 -0.083 0.000 0.758 107 A CB 0.136 19.079 19.000 -0.095 0.000 0.991 107 A HN 0.706 nan 8.150 nan 0.000 0.502 108 K N 1.771 122.135 120.400 -0.059 0.000 2.511 108 K HA 0.313 4.633 4.320 0.001 0.000 0.280 108 K C 1.283 177.828 176.600 -0.091 0.000 1.008 108 K CA 1.571 57.818 56.287 -0.066 0.000 1.050 108 K CB -0.292 32.178 32.500 -0.050 0.000 0.889 108 K HN 1.837 nan 8.250 nan 0.000 0.484 109 G N 3.778 112.502 108.800 -0.125 0.000 2.184 109 G HA2 -0.314 3.647 3.960 0.001 0.000 0.264 109 G HA3 -0.314 3.647 3.960 0.001 0.000 0.264 109 G C 0.185 174.941 174.900 -0.239 0.000 0.975 109 G CA 0.732 45.744 45.100 -0.146 0.000 0.642 109 G HN 0.613 nan 8.290 nan 0.000 0.536 110 K N -0.096 120.135 120.400 -0.281 0.000 2.792 110 K HA 0.254 4.574 4.320 0.001 0.000 0.207 110 K C 0.401 176.706 176.600 -0.493 0.000 1.103 110 K CA -0.409 55.680 56.287 -0.329 0.000 1.048 110 K CB 0.840 33.314 32.500 -0.044 0.000 0.777 110 K HN 0.265 nan 8.250 nan 0.000 0.468 111 R N 0.670 120.765 120.500 -0.675 0.000 2.338 111 R HA 0.471 4.811 4.340 0.001 0.000 0.317 111 R C -0.895 175.023 176.300 -0.636 0.000 0.968 111 R CA -0.428 55.410 56.100 -0.437 0.000 0.849 111 R CB 0.812 30.965 30.300 -0.245 0.000 1.128 111 R HN -0.081 nan 8.270 nan 0.000 0.448 112 F N 0.478 120.406 119.950 -0.037 0.000 2.603 112 F HA 0.530 5.058 4.527 0.001 0.000 0.317 112 F C -0.122 175.667 175.800 -0.018 0.000 1.066 112 F CA -0.881 57.105 58.000 -0.024 0.000 0.941 112 F CB 1.725 40.708 39.000 -0.029 0.000 1.291 112 F HN 0.326 nan 8.300 nan 0.000 0.472 113 C N 2.095 121.521 119.300 0.210 0.000 2.634 113 C HA 0.716 5.177 4.460 0.001 0.000 0.313 113 C C -0.521 174.538 174.990 0.116 0.000 1.198 113 C CA -0.668 58.426 59.018 0.126 0.000 1.605 113 C CB 1.446 29.239 27.740 0.088 0.000 2.196 113 C HN 0.508 nan 8.230 nan 0.000 0.486 114 L N 4.096 125.373 121.223 0.089 0.000 2.439 114 L HA 0.363 4.704 4.340 0.001 0.000 0.261 114 L C -1.253 175.644 176.870 0.046 0.000 1.153 114 L CA -1.555 53.321 54.840 0.060 0.000 0.808 114 L CB 0.129 42.228 42.059 0.066 0.000 1.126 114 L HN 0.440 nan 8.230 nan 0.000 0.460 115 P HA -0.167 nan 4.420 nan 0.000 0.217 115 P C 0.113 177.427 177.300 0.024 0.000 1.158 115 P CA 1.651 64.760 63.100 0.016 0.000 0.887 115 P CB 0.157 31.850 31.700 -0.012 0.000 0.792 116 N N -1.836 116.878 118.700 0.023 0.000 2.238 116 N HA 0.066 4.807 4.740 0.001 0.000 0.222 116 N C -0.096 175.436 175.510 0.037 0.000 1.133 116 N CA -0.201 52.865 53.050 0.026 0.000 0.854 116 N CB 0.049 38.546 38.487 0.017 0.000 1.041 116 N HN 0.153 nan 8.380 nan 0.000 0.510 117 S N 0.902 116.631 115.700 0.048 0.000 2.645 117 S HA 0.448 4.919 4.470 0.001 0.000 0.266 117 S C 0.201 174.838 174.600 0.062 0.000 1.258 117 S CA -0.813 57.423 58.200 0.060 0.000 0.990 117 S CB 1.227 64.470 63.200 0.073 0.000 0.967 117 S HN 0.403 nan 8.310 nan 0.000 0.556 118 R N -0.616 119.929 120.500 0.075 0.000 2.725 118 R HA 0.771 5.111 4.340 0.001 0.000 0.277 118 R C -2.013 174.342 176.300 0.091 0.000 0.987 118 R CA -1.019 55.137 56.100 0.093 0.000 0.901 118 R CB 1.432 31.805 30.300 0.123 0.000 1.207 118 R HN 0.459 nan 8.270 nan 0.000 0.463 119 V N 3.376 123.336 119.914 0.076 0.000 2.628 119 V HA 0.542 4.663 4.120 0.001 0.000 0.306 119 V C -0.324 175.757 176.094 -0.023 0.000 1.045 119 V CA -0.837 61.476 62.300 0.022 0.000 0.905 119 V CB 1.755 33.577 31.823 -0.002 0.000 0.997 119 V HN 0.837 nan 8.190 nan 0.000 0.436 120 M N 6.346 125.875 119.600 -0.118 0.000 2.263 120 M HA 0.643 5.124 4.480 0.001 0.000 0.295 120 M C -1.338 174.773 176.300 -0.314 0.000 1.028 120 M CA -0.511 54.604 55.300 -0.309 0.000 0.921 120 M CB 1.619 33.936 32.600 -0.472 0.000 1.601 120 M HN 0.780 nan 8.290 nan 0.000 0.440 121 I N 1.410 121.801 120.570 -0.299 0.000 2.863 121 I HA 0.790 4.960 4.170 0.001 0.000 0.311 121 I C -0.803 175.221 176.117 -0.155 0.000 1.026 121 I CA -0.537 60.625 61.300 -0.230 0.000 1.077 121 I CB 2.200 40.112 38.000 -0.146 0.000 1.262 121 I HN 0.951 nan 8.210 nan 0.000 0.461 122 H N 0.858 119.868 119.070 -0.099 0.000 2.868 122 H HA 0.281 4.837 4.556 0.001 0.000 0.278 122 H C -1.957 173.335 175.328 -0.059 0.000 1.454 122 H CA -1.202 54.794 56.048 -0.087 0.000 1.145 122 H CB 0.988 30.686 29.762 -0.107 0.000 1.808 122 H HN 0.804 nan 8.280 nan 0.000 0.500 123 Q N 0.433 120.273 119.800 0.067 0.000 2.199 123 Q HA 0.581 4.921 4.340 0.001 0.000 0.232 123 Q C -2.714 173.233 176.000 -0.089 0.000 0.969 123 Q CA -1.972 53.829 55.803 -0.003 0.000 0.925 123 Q CB 1.170 29.881 28.738 -0.045 0.000 1.198 123 Q HN 0.330 nan 8.270 nan 0.000 0.494 124 P HA 0.036 nan 4.420 nan 0.000 0.267 124 P C -1.057 176.178 177.300 -0.108 0.000 1.200 124 P CA 0.079 63.135 63.100 -0.072 0.000 0.772 124 P CB 0.323 31.985 31.700 -0.064 0.000 0.855 125 L N 0.024 121.190 121.223 -0.095 0.000 2.341 125 L HA 1.010 5.351 4.340 0.001 0.000 0.267 125 L C 0.215 177.060 176.870 -0.041 0.000 1.009 125 L CA -0.759 54.029 54.840 -0.087 0.000 0.819 125 L CB 2.152 44.143 42.059 -0.114 0.000 1.323 125 L HN 0.551 nan 8.230 nan 0.000 0.425 126 G N -0.400 108.384 108.800 -0.026 0.000 2.500 126 G HA2 0.702 4.662 3.960 0.001 0.000 0.299 126 G HA3 0.702 4.662 3.960 0.001 0.000 0.299 126 G C -1.081 173.826 174.900 0.011 0.000 1.242 126 G CA -0.188 44.911 45.100 -0.002 0.000 0.859 126 G HN 1.156 nan 8.290 nan 0.000 0.481 127 G N -2.060 106.762 108.800 0.037 0.000 2.387 127 G HA2 0.643 4.603 3.960 0.001 0.000 0.294 127 G HA3 0.643 4.603 3.960 0.001 0.000 0.294 127 G C -2.282 172.688 174.900 0.117 0.000 1.509 127 G CA -0.014 45.118 45.100 0.052 0.000 0.806 127 G HN 1.705 nan 8.290 nan 0.000 0.546 128 Y N -0.311 119.952 120.300 -0.062 0.000 2.689 128 Y HA 0.780 5.330 4.550 0.001 0.000 0.333 128 Y C -1.264 174.589 175.900 -0.078 0.000 1.208 128 Y CA -0.823 57.215 58.100 -0.103 0.000 1.055 128 Y CB 2.281 40.655 38.460 -0.142 0.000 1.304 128 Y HN 0.802 nan 8.280 nan 0.000 0.455 129 Q N 1.991 121.116 119.800 -1.125 0.000 2.295 129 Q HA 0.636 4.976 4.340 0.001 0.000 0.268 129 Q C -1.006 174.435 176.000 -0.931 0.000 1.010 129 Q CA -0.026 55.354 55.803 -0.705 0.000 0.856 129 Q CB 2.153 30.645 28.738 -0.410 0.000 1.349 129 Q HN 1.220 nan 8.270 nan 0.000 0.412 130 G N 1.833 110.387 108.800 -0.410 0.000 2.344 130 G HA2 0.037 3.997 3.960 0.001 0.000 0.282 130 G HA3 0.037 3.997 3.960 0.001 0.000 0.282 130 G C -1.529 173.374 174.900 0.004 0.000 1.281 130 G CA -0.913 44.081 45.100 -0.177 0.000 0.877 130 G HN 0.509 nan 8.290 nan 0.000 0.494 131 Q N -0.007 119.836 119.800 0.073 0.000 2.373 131 Q HA 0.462 4.803 4.340 0.001 0.000 0.255 131 Q C 1.640 177.701 176.000 0.103 0.000 0.980 131 Q CA 0.150 55.995 55.803 0.071 0.000 0.882 131 Q CB 1.561 30.339 28.738 0.067 0.000 1.249 131 Q HN 0.909 nan 8.270 nan 0.000 0.438 132 A N 2.406 125.267 122.820 0.069 0.000 1.927 132 A HA -0.233 4.087 4.320 0.001 0.000 0.220 132 A C 2.029 179.656 177.584 0.072 0.000 1.185 132 A CA 2.396 54.473 52.037 0.067 0.000 0.639 132 A CB -0.810 18.214 19.000 0.041 0.000 0.820 132 A HN 0.851 nan 8.150 nan 0.000 0.451 133 T N 0.142 114.733 114.554 0.062 0.000 2.720 133 T HA -0.134 4.216 4.350 0.001 0.000 0.268 133 T C 1.441 176.180 174.700 0.065 0.000 1.037 133 T CA 1.577 63.707 62.100 0.050 0.000 1.144 133 T CB -0.394 68.497 68.868 0.039 0.000 0.864 133 T HN 0.514 nan 8.240 nan 0.000 0.444 134 D N 0.615 121.086 120.400 0.118 0.000 2.224 134 D HA 0.082 4.722 4.640 0.001 0.000 0.205 134 D C 2.058 178.444 176.300 0.144 0.000 0.965 134 D CA 0.484 54.578 54.000 0.156 0.000 0.852 134 D CB -0.197 40.770 40.800 0.279 0.000 0.947 134 D HN 0.373 nan 8.370 nan 0.000 0.494 135 I N 1.095 121.790 120.570 0.209 0.000 2.252 135 I HA -0.199 3.971 4.170 0.001 0.000 0.245 135 I C 2.509 178.672 176.117 0.076 0.000 1.102 135 I CA 0.899 62.318 61.300 0.197 0.000 1.385 135 I CB -0.060 38.060 38.000 0.200 0.000 1.064 135 I HN -0.082 nan 8.210 nan 0.000 0.414 136 E N 1.596 121.826 120.200 0.050 0.000 2.085 136 E HA -0.225 4.125 4.350 0.001 0.000 0.194 136 E C 2.225 178.807 176.600 -0.031 0.000 0.994 136 E CA 1.607 58.014 56.400 0.011 0.000 0.801 136 E CB -0.152 29.553 29.700 0.008 0.000 0.743 136 E HN 0.495 nan 8.360 nan 0.000 0.453 137 I N 0.503 121.037 120.570 -0.060 0.000 2.179 137 I HA -0.283 3.888 4.170 0.001 0.000 0.242 137 I C 2.555 178.522 176.117 -0.251 0.000 1.088 137 I CA 1.232 62.436 61.300 -0.159 0.000 1.357 137 I CB -0.388 37.484 38.000 -0.214 0.000 1.051 137 I HN 0.191 nan 8.210 nan 0.000 0.409 138 H N 0.125 119.057 119.070 -0.229 0.000 2.436 138 H HA 0.061 4.617 4.556 0.001 0.000 0.294 138 H C 2.310 177.553 175.328 -0.142 0.000 1.048 138 H CA 1.266 57.159 56.048 -0.259 0.000 1.353 138 H CB 0.129 29.570 29.762 -0.535 0.000 1.414 138 H HN 0.352 nan 8.280 nan 0.000 0.536 139 A N 1.307 124.128 122.820 0.002 0.000 1.897 139 A HA -0.147 4.174 4.320 0.001 0.000 0.215 139 A C 2.444 180.013 177.584 -0.024 0.000 1.181 139 A CA 1.204 53.243 52.037 0.003 0.000 0.620 139 A CB -0.415 18.595 19.000 0.016 0.000 0.821 139 A HN 0.269 nan 8.150 nan 0.000 0.443 140 R N -0.329 120.145 120.500 -0.043 0.000 2.096 140 R HA -0.189 4.151 4.340 0.001 0.000 0.235 140 R C 2.041 178.304 176.300 -0.063 0.000 1.127 140 R CA 1.867 57.937 56.100 -0.051 0.000 0.968 140 R CB -0.185 30.079 30.300 -0.059 0.000 0.861 140 R HN 0.502 nan 8.270 nan 0.000 0.440 141 E N 0.577 120.724 120.200 -0.089 0.000 2.107 141 E HA -0.121 4.230 4.350 0.001 0.000 0.191 141 E C 1.778 178.343 176.600 -0.059 0.000 0.982 141 E CA 1.059 57.406 56.400 -0.090 0.000 0.809 141 E CB -0.086 29.533 29.700 -0.135 0.000 0.756 141 E HN 0.270 nan 8.360 nan 0.000 0.459 142 I N 0.764 121.308 120.570 -0.043 0.000 2.208 142 I HA -0.259 3.912 4.170 0.001 0.000 0.245 142 I C 2.228 178.324 176.117 -0.036 0.000 1.097 142 I CA 1.238 62.519 61.300 -0.031 0.000 1.363 142 I CB -0.983 37.008 38.000 -0.015 0.000 1.051 142 I HN 0.268 nan 8.210 nan 0.000 0.413 143 L N -0.177 121.026 121.223 -0.033 0.000 2.156 143 L HA -0.153 4.187 4.340 0.001 0.000 0.208 143 L C 2.467 179.317 176.870 -0.033 0.000 1.095 143 L CA 0.954 55.776 54.840 -0.030 0.000 0.770 143 L CB -0.472 41.573 42.059 -0.024 0.000 0.914 143 L HN 0.191 nan 8.230 nan 0.000 0.439 144 K N -0.287 120.090 120.400 -0.038 0.000 2.097 144 K HA -0.094 4.227 4.320 0.001 0.000 0.205 144 K C 2.067 178.642 176.600 -0.043 0.000 1.050 144 K CA 0.905 57.169 56.287 -0.038 0.000 0.938 144 K CB -0.035 32.439 32.500 -0.043 0.000 0.718 144 K HN 0.093 nan 8.250 nan 0.000 0.442 145 V N 1.851 121.734 119.914 -0.052 0.000 2.358 145 V HA -0.241 3.879 4.120 0.001 0.000 0.246 145 V C 2.340 178.390 176.094 -0.073 0.000 1.047 145 V CA 1.609 63.869 62.300 -0.067 0.000 1.035 145 V CB -0.331 31.448 31.823 -0.073 0.000 0.658 145 V HN 0.323 nan 8.190 nan 0.000 0.452 146 K N 0.262 120.627 120.400 -0.058 0.000 2.057 146 K HA -0.156 4.164 4.320 0.001 0.000 0.207 146 K C 2.141 178.721 176.600 -0.034 0.000 1.049 146 K CA 1.725 57.982 56.287 -0.050 0.000 0.931 146 K CB -0.600 31.879 32.500 -0.036 0.000 0.714 146 K HN 0.480 nan 8.250 nan 0.000 0.440 147 G N 1.054 109.838 108.800 -0.027 0.000 2.418 147 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 147 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 147 G C 1.600 176.494 174.900 -0.010 0.000 1.158 147 G CA 0.914 46.006 45.100 -0.014 0.000 0.771 147 G HN 0.263 nan 8.290 nan 0.000 0.545 148 R N 0.028 120.514 120.500 -0.024 0.000 2.081 148 R HA 0.047 4.388 4.340 0.001 0.000 0.235 148 R C 2.508 178.800 176.300 -0.014 0.000 1.131 148 R CA 1.296 57.386 56.100 -0.018 0.000 0.960 148 R CB -0.488 29.791 30.300 -0.034 0.000 0.856 148 R HN 0.263 nan 8.270 nan 0.000 0.436 149 M N 0.695 120.259 119.600 -0.058 0.000 2.175 149 M HA -0.066 4.414 4.480 0.001 0.000 0.264 149 M C 1.483 177.828 176.300 0.076 0.000 1.063 149 M CA 1.396 56.657 55.300 -0.064 0.000 1.119 149 M CB -1.179 31.295 32.600 -0.210 0.000 1.377 149 M HN 0.135 nan 8.290 nan 0.000 0.415 150 N N 0.669 119.397 118.700 0.046 0.000 2.188 150 N HA -0.129 4.612 4.740 0.001 0.000 0.184 150 N C 1.662 177.220 175.510 0.080 0.000 1.018 150 N CA 1.089 54.182 53.050 0.072 0.000 0.858 150 N CB -0.223 38.290 38.487 0.044 0.000 0.989 150 N HN 0.497 nan 8.380 nan 0.000 0.426 151 E N 0.454 120.691 120.200 0.061 0.000 2.077 151 E HA -0.044 4.306 4.350 0.001 0.000 0.193 151 E C 1.951 178.600 176.600 0.083 0.000 0.989 151 E CA 0.603 57.036 56.400 0.055 0.000 0.800 151 E CB -0.033 29.689 29.700 0.037 0.000 0.746 151 E HN 0.277 nan 8.360 nan 0.000 0.452 152 L N 0.159 121.460 121.223 0.130 0.000 2.093 152 L HA -0.144 4.196 4.340 0.001 0.000 0.208 152 L C 2.464 179.467 176.870 0.222 0.000 1.085 152 L CA 0.524 55.478 54.840 0.189 0.000 0.755 152 L CB -0.248 41.941 42.059 0.217 0.000 0.904 152 L HN 0.248 nan 8.230 nan 0.000 0.435 153 M N -0.468 119.262 119.600 0.216 0.000 2.132 153 M HA -0.143 4.338 4.480 0.001 0.000 0.263 153 M C 2.591 178.962 176.300 0.118 0.000 1.065 153 M CA 1.826 57.227 55.300 0.168 0.000 1.122 153 M CB -1.082 31.637 32.600 0.198 0.000 1.365 153 M HN 0.294 nan 8.290 nan 0.000 0.411 154 A N 0.365 123.237 122.820 0.087 0.000 1.902 154 A HA -0.169 4.151 4.320 0.001 0.000 0.217 154 A C 2.193 179.780 177.584 0.006 0.000 1.181 154 A CA 1.401 53.459 52.037 0.035 0.000 0.623 154 A CB -0.946 18.067 19.000 0.022 0.000 0.818 154 A HN 0.427 nan 8.150 nan 0.000 0.443 155 L N -0.587 120.635 121.223 -0.001 0.000 2.012 155 L HA -0.210 4.130 4.340 0.001 0.000 0.210 155 L C 2.188 178.970 176.870 -0.147 0.000 1.073 155 L CA 2.686 57.473 54.840 -0.090 0.000 0.748 155 L CB -0.888 41.088 42.059 -0.138 0.000 0.891 155 L HN 0.550 nan 8.230 nan 0.000 0.431 156 H N -1.723 117.335 119.070 -0.021 0.000 2.470 156 H HA -0.002 4.555 4.556 0.001 0.000 0.289 156 H C 1.991 177.290 175.328 -0.047 0.000 1.033 156 H CA 1.505 57.528 56.048 -0.042 0.000 1.331 156 H CB -0.024 29.694 29.762 -0.072 0.000 1.414 156 H HN 0.563 nan 8.280 nan 0.000 0.545 157 T N -4.276 110.316 114.554 0.063 0.000 3.051 157 T HA 0.201 4.551 4.350 0.001 0.000 0.255 157 T C 1.939 176.609 174.700 -0.051 0.000 1.085 157 T CA 0.534 62.640 62.100 0.009 0.000 1.109 157 T CB 0.194 69.067 68.868 0.008 0.000 0.921 157 T HN 0.465 nan 8.240 nan 0.000 0.488 158 G N 1.026 109.795 108.800 -0.052 0.000 2.176 158 G HA2 -0.212 3.749 3.960 0.001 0.000 0.253 158 G HA3 -0.212 3.749 3.960 0.001 0.000 0.253 158 G C -0.019 174.828 174.900 -0.088 0.000 0.979 158 G CA -0.028 45.031 45.100 -0.068 0.000 0.641 158 G HN 0.631 nan 8.290 nan 0.000 0.530 159 Q N 0.756 120.491 119.800 -0.109 0.000 2.260 159 Q HA 0.534 4.875 4.340 0.001 0.000 0.238 159 Q C 0.934 176.893 176.000 -0.069 0.000 0.948 159 Q CA 0.360 56.083 55.803 -0.133 0.000 0.895 159 Q CB 1.482 30.092 28.738 -0.213 0.000 1.218 159 Q HN 0.767 nan 8.270 nan 0.000 0.470 160 S N 0.286 115.952 115.700 -0.057 0.000 2.585 160 S HA 0.054 4.525 4.470 0.001 0.000 0.273 160 S C 1.085 175.679 174.600 -0.010 0.000 1.339 160 S CA -0.636 57.546 58.200 -0.029 0.000 1.028 160 S CB 0.586 63.771 63.200 -0.025 0.000 0.906 160 S HN 0.605 nan 8.310 nan 0.000 0.528 161 L N 1.662 122.885 121.223 -0.001 0.000 2.013 161 L HA -0.075 4.266 4.340 0.001 0.000 0.212 161 L C 2.274 179.155 176.870 0.018 0.000 1.073 161 L CA 2.108 56.956 54.840 0.012 0.000 0.753 161 L CB -1.300 40.764 42.059 0.010 0.000 0.890 161 L HN 0.865 nan 8.230 nan 0.000 0.432 162 E N -0.893 119.314 120.200 0.011 0.000 2.110 162 E HA -0.262 4.089 4.350 0.001 0.000 0.193 162 E C 2.126 178.741 176.600 0.025 0.000 0.988 162 E CA 1.290 57.699 56.400 0.015 0.000 0.804 162 E CB -0.286 29.419 29.700 0.009 0.000 0.745 162 E HN 0.593 nan 8.360 nan 0.000 0.458 163 Q N 0.318 120.131 119.800 0.021 0.000 2.079 163 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 163 Q C 1.847 177.894 176.000 0.079 0.000 0.974 163 Q CA 1.261 57.086 55.803 0.037 0.000 0.840 163 Q CB -0.105 28.634 28.738 0.001 0.000 0.898 163 Q HN 0.220 nan 8.270 nan 0.000 0.430 164 I N 0.833 121.449 120.570 0.076 0.000 2.226 164 I HA -0.226 3.945 4.170 0.001 0.000 0.245 164 I C 2.028 178.198 176.117 0.089 0.000 1.100 164 I CA 1.584 62.955 61.300 0.118 0.000 1.374 164 I CB -1.233 36.829 38.000 0.104 0.000 1.057 164 I HN 0.405 nan 8.210 nan 0.000 0.413 165 E N 0.424 120.659 120.200 0.058 0.000 2.058 165 E HA -0.266 4.084 4.350 0.001 0.000 0.194 165 E C 2.344 178.968 176.600 0.040 0.000 0.997 165 E CA 1.298 57.722 56.400 0.041 0.000 0.801 165 E CB -0.242 29.474 29.700 0.027 0.000 0.746 165 E HN 0.382 nan 8.360 nan 0.000 0.450 166 R N 0.783 121.310 120.500 0.045 0.000 2.092 166 R HA -0.138 4.203 4.340 0.001 0.000 0.231 166 R C 1.186 177.516 176.300 0.049 0.000 1.119 166 R CA 1.561 57.686 56.100 0.042 0.000 0.970 166 R CB 0.149 30.474 30.300 0.042 0.000 0.864 166 R HN 0.057 nan 8.270 nan 0.000 0.440 167 D N -0.727 119.718 120.400 0.075 0.000 2.347 167 D HA -0.054 4.586 4.640 0.001 0.000 0.213 167 D C 1.245 177.565 176.300 0.033 0.000 0.985 167 D CA 1.299 55.341 54.000 0.071 0.000 0.879 167 D CB 0.410 41.300 40.800 0.150 0.000 0.919 167 D HN 0.410 nan 8.370 nan 0.000 0.526 168 T N -2.433 112.146 114.554 0.041 0.000 3.086 168 T HA 0.097 4.447 4.350 0.001 0.000 0.250 168 T C 1.465 176.177 174.700 0.020 0.000 1.074 168 T CA -0.137 61.982 62.100 0.031 0.000 0.988 168 T CB 0.472 69.369 68.868 0.049 0.000 0.988 168 T HN -0.147 nan 8.240 nan 0.000 0.530 169 E N 1.890 122.098 120.200 0.012 0.000 2.077 169 E HA 0.000 4.351 4.350 0.001 0.000 0.193 169 E C 0.870 177.464 176.600 -0.010 0.000 0.989 169 E CA 0.983 57.382 56.400 -0.001 0.000 0.800 169 E CB 0.130 29.831 29.700 0.002 0.000 0.746 169 E HN 0.620 nan 8.360 nan 0.000 0.452 170 R N 1.104 121.602 120.500 -0.004 0.000 2.854 170 R HA 0.256 4.597 4.340 0.001 0.000 0.271 170 R C -0.460 175.833 176.300 -0.010 0.000 0.996 170 R CA -0.879 55.217 56.100 -0.007 0.000 0.961 170 R CB 0.849 31.151 30.300 0.002 0.000 1.182 170 R HN -0.084 nan 8.270 nan 0.000 0.479 171 D N 1.746 122.137 120.400 -0.015 0.000 2.472 171 D HA 0.024 4.665 4.640 0.001 0.000 0.237 171 D C 0.101 176.330 176.300 -0.118 0.000 1.141 171 D CA 0.735 54.691 54.000 -0.072 0.000 0.875 171 D CB 0.709 41.453 40.800 -0.093 0.000 1.192 171 D HN 0.250 nan 8.370 nan 0.000 0.450 172 R N 1.778 122.136 120.500 -0.237 0.000 2.522 172 R HA 0.325 4.666 4.340 0.001 0.000 0.283 172 R C -1.538 174.586 176.300 -0.293 0.000 1.074 172 R CA -0.606 55.388 56.100 -0.177 0.000 0.925 172 R CB 0.618 30.834 30.300 -0.140 0.000 1.205 172 R HN 0.171 nan 8.270 nan 0.000 0.436 173 F N 4.530 124.456 119.950 -0.041 0.000 2.404 173 F HA 0.480 5.007 4.527 0.001 0.000 0.339 173 F C -0.362 175.409 175.800 -0.048 0.000 1.105 173 F CA -0.709 57.267 58.000 -0.040 0.000 1.087 173 F CB 1.433 40.421 39.000 -0.019 0.000 1.143 173 F HN 0.232 nan 8.300 nan 0.000 0.491 174 L N 2.444 123.741 121.223 0.123 0.000 2.385 174 L HA 0.475 4.816 4.340 0.001 0.000 0.273 174 L C 0.060 176.974 176.870 0.074 0.000 0.990 174 L CA -0.516 54.358 54.840 0.057 0.000 0.821 174 L CB 1.971 44.018 42.059 -0.020 0.000 1.279 174 L HN 0.662 nan 8.230 nan 0.000 0.412 175 S N 1.303 117.041 115.700 0.062 0.000 2.634 175 S HA 0.534 5.005 4.470 0.001 0.000 0.261 175 S C 1.352 175.983 174.600 0.051 0.000 1.271 175 S CA -0.046 58.186 58.200 0.054 0.000 0.985 175 S CB 1.145 64.370 63.200 0.042 0.000 0.968 175 S HN 0.728 nan 8.310 nan 0.000 0.568 176 A N 1.028 123.877 122.820 0.049 0.000 1.908 176 A HA 0.051 4.372 4.320 0.001 0.000 0.218 176 A C -0.355 177.260 177.584 0.052 0.000 1.181 176 A CA 1.590 53.658 52.037 0.052 0.000 0.627 176 A CB -2.221 16.811 19.000 0.054 0.000 0.818 176 A HN 0.736 nan 8.150 nan 0.000 0.445 177 P HA -0.121 nan 4.420 nan 0.000 0.217 177 P C 1.063 178.396 177.300 0.055 0.000 1.150 177 P CA 1.369 64.498 63.100 0.048 0.000 0.832 177 P CB -0.077 31.648 31.700 0.043 0.000 0.787 178 E N -0.483 119.751 120.200 0.056 0.000 2.150 178 E HA -0.092 4.259 4.350 0.001 0.000 0.193 178 E C 2.019 178.672 176.600 0.087 0.000 0.985 178 E CA 0.998 57.439 56.400 0.068 0.000 0.814 178 E CB -0.443 29.289 29.700 0.054 0.000 0.752 178 E HN 0.174 nan 8.360 nan 0.000 0.466 179 A N 0.838 123.699 122.820 0.068 0.000 1.968 179 A HA -0.084 4.236 4.320 0.001 0.000 0.217 179 A C 2.431 180.067 177.584 0.088 0.000 1.169 179 A CA 0.745 52.827 52.037 0.075 0.000 0.638 179 A CB -0.328 18.701 19.000 0.047 0.000 0.812 179 A HN 0.093 nan 8.150 nan 0.000 0.446 180 V N 0.032 119.986 119.914 0.065 0.000 2.307 180 V HA -0.250 3.870 4.120 0.001 0.000 0.245 180 V C 2.506 178.634 176.094 0.056 0.000 1.045 180 V CA 2.243 64.571 62.300 0.046 0.000 1.024 180 V CB -0.681 31.165 31.823 0.037 0.000 0.651 180 V HN 0.805 nan 8.190 nan 0.000 0.449 181 E N -0.631 119.613 120.200 0.073 0.000 2.118 181 E HA -0.290 4.060 4.350 0.001 0.000 0.195 181 E C 2.102 178.755 176.600 0.087 0.000 0.992 181 E CA 1.663 58.106 56.400 0.071 0.000 0.804 181 E CB -0.255 29.492 29.700 0.079 0.000 0.741 181 E HN 0.695 nan 8.360 nan 0.000 0.458 182 Y N -0.498 119.806 120.300 0.005 0.000 2.457 182 Y HA 0.091 4.641 4.550 0.001 0.000 0.292 182 Y C 1.381 177.281 175.900 -0.001 0.000 1.125 182 Y CA 1.497 59.600 58.100 0.005 0.000 1.254 182 Y CB 0.577 39.042 38.460 0.008 0.000 1.012 182 Y HN 0.226 nan 8.280 nan 0.000 0.555 183 G N -0.541 108.308 108.800 0.081 0.000 2.144 183 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 183 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 183 G C 0.861 175.797 174.900 0.060 0.000 0.988 183 G CA 0.350 45.462 45.100 0.021 0.000 0.659 183 G HN 0.395 nan 8.290 nan 0.000 0.522 184 L N -0.918 120.375 121.223 0.118 0.000 2.179 184 L HA 0.272 4.612 4.340 0.001 0.000 0.208 184 L C 1.242 178.114 176.870 0.002 0.000 1.096 184 L CA 1.005 55.889 54.840 0.074 0.000 0.779 184 L CB -0.069 42.039 42.059 0.083 0.000 0.922 184 L HN 0.224 nan 8.230 nan 0.000 0.443 185 V N -1.419 118.491 119.914 -0.007 0.000 3.160 185 V HA 0.182 4.302 4.120 0.001 0.000 0.310 185 V C -0.176 175.866 176.094 -0.087 0.000 1.181 185 V CA -0.685 61.576 62.300 -0.065 0.000 1.047 185 V CB 2.433 34.234 31.823 -0.037 0.000 1.068 185 V HN -0.010 nan 8.190 nan 0.000 0.441 186 D N 0.538 120.829 120.400 -0.182 0.000 2.277 186 D HA 0.136 4.776 4.640 0.001 0.000 0.209 186 D C 0.612 176.845 176.300 -0.112 0.000 0.970 186 D CA 1.103 54.999 54.000 -0.173 0.000 0.874 186 D CB 0.930 41.566 40.800 -0.273 0.000 0.982 186 D HN 0.654 nan 8.370 nan 0.000 0.504 187 S N -0.695 114.943 115.700 -0.103 0.000 2.703 187 S HA 0.560 5.030 4.470 0.001 0.000 0.273 187 S C -1.120 173.598 174.600 0.197 0.000 1.178 187 S CA -0.933 57.311 58.200 0.074 0.000 0.838 187 S CB 1.509 64.803 63.200 0.156 0.000 1.178 187 S HN -0.021 nan 8.310 nan 0.000 0.494 188 I N 1.043 121.732 120.570 0.199 0.000 2.474 188 I HA 0.416 4.586 4.170 0.001 0.000 0.294 188 I C -1.017 175.183 176.117 0.140 0.000 1.005 188 I CA -0.892 60.507 61.300 0.165 0.000 1.113 188 I CB 1.700 39.755 38.000 0.092 0.000 1.289 188 I HN 0.481 nan 8.210 nan 0.000 0.436 189 L N 5.307 126.577 121.223 0.078 0.000 2.276 189 L HA 0.358 4.698 4.340 0.001 0.000 0.286 189 L C 1.043 177.888 176.870 -0.043 0.000 1.061 189 L CA -0.035 54.784 54.840 -0.035 0.000 0.807 189 L CB 1.531 43.514 42.059 -0.127 0.000 1.177 189 L HN 0.802 nan 8.230 nan 0.000 0.429 190 T N -1.435 113.083 114.554 -0.059 0.000 3.205 190 T HA 0.180 4.531 4.350 0.001 0.000 0.238 190 T C 0.377 174.878 174.700 -0.331 0.000 0.974 190 T CA -0.058 61.953 62.100 -0.148 0.000 1.246 190 T CB 0.113 68.955 68.868 -0.043 0.000 1.007 190 T HN 0.485 nan 8.240 nan 0.000 0.414 191 H N 0.416 119.483 119.070 -0.006 0.000 2.679 191 H HA 0.713 5.269 4.556 0.001 0.000 0.360 191 H C -0.777 174.538 175.328 -0.022 0.000 1.105 191 H CA -0.984 55.058 56.048 -0.009 0.000 1.196 191 H CB 1.755 31.515 29.762 -0.004 0.000 1.636 191 H HN 0.201 nan 8.280 nan 0.000 0.531 192 R N 2.049 122.606 120.500 0.095 0.000 2.538 192 R HA 0.032 4.372 4.340 0.001 0.000 0.282 192 R C -0.467 175.854 176.300 0.035 0.000 1.009 192 R CA 0.030 56.148 56.100 0.031 0.000 1.063 192 R CB -0.095 30.214 30.300 0.016 0.000 0.945 192 R HN 0.596 nan 8.270 nan 0.000 0.414 193 N N 0.000 118.706 118.700 0.010 0.000 1.763 193 N HA 0.000 4.741 4.740 0.001 0.000 0.220 193 N CA 0.000 53.055 53.050 0.008 0.000 0.885 193 N CB 0.000 38.488 38.487 0.001 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667