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 1tyf_1_J DATA FIRST_RESID 11 DATA SEQUENCE SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL EAENPEKDIY DATA SEQUENCE LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA FLLTAGAKGK DATA SEQUENCE RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN ELMALHTGQS DATA SEQUENCE 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.593 174.600 -0.012 0.000 1.055 11 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 11 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 12 R N 0.772 121.259 120.500 -0.021 0.000 2.774 12 R HA 0.757 5.096 4.340 -0.001 0.000 0.272 12 R C 0.020 176.299 176.300 -0.034 0.000 1.000 12 R CA -0.471 55.618 56.100 -0.018 0.000 0.906 12 R CB 0.643 30.931 30.300 -0.019 0.000 1.227 12 R HN 0.156 nan 8.270 nan 0.000 0.468 13 G N 2.268 111.058 108.800 -0.017 0.000 2.327 13 G HA2 0.038 3.998 3.960 -0.001 0.000 0.278 13 G HA3 0.038 3.998 3.960 -0.001 0.000 0.278 13 G C -0.118 174.732 174.900 -0.083 0.000 1.145 13 G CA -0.337 44.736 45.100 -0.046 0.000 1.097 13 G HN 0.556 nan 8.290 nan 0.000 0.430 14 E N 2.212 122.333 120.200 -0.131 0.000 3.490 14 E HA -0.123 4.226 4.350 -0.001 0.000 0.232 14 E C 0.621 177.189 176.600 -0.053 0.000 0.943 14 E CA 0.373 56.716 56.400 -0.095 0.000 0.933 14 E CB 0.275 29.901 29.700 -0.125 0.000 0.890 14 E HN 0.328 nan 8.360 nan 0.000 0.576 15 R N 1.883 122.366 120.500 -0.028 0.000 4.624 15 R HA -0.006 4.334 4.340 -0.001 0.000 0.214 15 R C 1.113 177.434 176.300 0.035 0.000 2.026 15 R CA 0.103 56.201 56.100 -0.003 0.000 1.676 15 R CB -0.921 29.376 30.300 -0.005 0.000 1.291 15 R HN 0.412 nan 8.270 nan 0.000 0.739 16 S N -1.324 114.409 115.700 0.056 0.000 2.558 16 S HA 0.031 4.501 4.470 -0.001 0.000 0.217 16 S C 0.781 175.510 174.600 0.215 0.000 0.975 16 S CA -0.125 58.129 58.200 0.091 0.000 0.912 16 S CB 0.025 63.264 63.200 0.065 0.000 0.776 16 S HN 0.525 nan 8.310 nan 0.000 0.526 17 F N 0.824 120.769 119.950 -0.008 0.000 1.786 17 F HA 0.098 4.625 4.527 -0.001 0.000 0.218 17 F C -1.151 174.652 175.800 0.006 0.000 1.058 17 F CA 0.563 58.564 58.000 0.002 0.000 2.527 17 F CB -0.817 38.188 39.000 0.008 0.000 3.509 17 F HN 0.212 nan 8.300 nan 0.000 0.244 18 D N 1.265 121.634 120.400 -0.051 0.000 4.704 18 D HA -0.168 4.471 4.640 -0.001 0.000 0.225 18 D C 0.554 176.827 176.300 -0.045 0.000 1.436 18 D CA 0.850 54.791 54.000 -0.099 0.000 1.085 18 D CB -0.881 39.818 40.800 -0.169 0.000 0.518 18 D HN 0.313 nan 8.370 nan 0.000 0.246 19 I N 4.308 124.819 120.570 -0.099 0.000 2.236 19 I HA -0.263 3.906 4.170 -0.001 0.000 0.249 19 I C 1.556 177.639 176.117 -0.056 0.000 1.102 19 I CA 1.828 63.050 61.300 -0.130 0.000 1.365 19 I CB -0.327 37.489 38.000 -0.307 0.000 1.051 19 I HN 0.632 nan 8.210 nan 0.000 0.420 20 Y N 0.006 120.331 120.300 0.043 0.000 2.242 20 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 20 Y C 2.789 178.745 175.900 0.095 0.000 1.137 20 Y CA 1.359 59.522 58.100 0.105 0.000 1.181 20 Y CB -1.096 37.408 38.460 0.074 0.000 0.989 20 Y HN 0.139 nan 8.280 nan 0.000 0.527 21 S N -0.557 115.235 115.700 0.152 0.000 2.406 21 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 21 S C 2.144 176.872 174.600 0.214 0.000 1.020 21 S CA 0.471 58.706 58.200 0.058 0.000 0.965 21 S CB -0.081 62.967 63.200 -0.255 0.000 0.798 21 S HN 0.262 nan 8.310 nan 0.000 0.488 22 R N 1.487 122.144 120.500 0.261 0.000 2.073 22 R HA 0.042 4.382 4.340 -0.001 0.000 0.234 22 R C 2.023 178.459 176.300 0.226 0.000 1.134 22 R CA 1.264 57.550 56.100 0.311 0.000 0.952 22 R CB -0.886 29.554 30.300 0.232 0.000 0.850 22 R HN 0.418 nan 8.270 nan 0.000 0.433 23 L N 0.428 121.782 121.223 0.219 0.000 2.240 23 L HA -0.126 4.214 4.340 -0.001 0.000 0.211 23 L C 2.397 179.385 176.870 0.196 0.000 1.106 23 L CA 0.234 55.199 54.840 0.208 0.000 0.793 23 L CB -0.448 41.775 42.059 0.274 0.000 0.927 23 L HN 0.133 nan 8.230 nan 0.000 0.446 24 L N 1.219 122.570 121.223 0.213 0.000 2.079 24 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 24 L C 2.552 179.557 176.870 0.226 0.000 1.081 24 L CA 1.770 56.727 54.840 0.195 0.000 0.752 24 L CB -0.567 41.596 42.059 0.174 0.000 0.896 24 L HN 0.281 nan 8.230 nan 0.000 0.433 25 K N -1.599 118.943 120.400 0.236 0.000 2.504 25 K HA -0.047 4.273 4.320 -0.001 0.000 0.195 25 K C 0.638 177.337 176.600 0.166 0.000 1.036 25 K CA 0.743 57.166 56.287 0.227 0.000 0.984 25 K CB -0.176 32.460 32.500 0.226 0.000 0.788 25 K HN 0.277 nan 8.250 nan 0.000 0.488 26 E N 1.479 121.775 120.200 0.159 0.000 2.451 26 E HA 0.087 4.437 4.350 -0.001 0.000 0.194 26 E C -0.418 176.288 176.600 0.177 0.000 1.027 26 E CA -0.141 56.343 56.400 0.140 0.000 0.914 26 E CB 0.147 29.917 29.700 0.117 0.000 1.054 26 E HN 0.260 nan 8.360 nan 0.000 0.461 27 R N -0.623 119.980 120.500 0.172 0.000 3.651 27 R HA -0.124 4.216 4.340 -0.001 0.000 0.292 27 R C -0.426 175.987 176.300 0.188 0.000 1.161 27 R CA 0.380 56.577 56.100 0.163 0.000 0.787 27 R CB -2.682 27.700 30.300 0.137 0.000 1.249 27 R HN -0.073 nan 8.270 nan 0.000 0.476 28 V N 1.890 121.888 119.914 0.139 0.000 2.398 28 V HA 0.565 4.685 4.120 -0.001 0.000 0.286 28 V C 0.655 176.669 176.094 -0.133 0.000 1.026 28 V CA -0.493 61.832 62.300 0.041 0.000 0.868 28 V CB 2.206 34.020 31.823 -0.014 0.000 0.982 28 V HN 0.155 nan 8.190 nan 0.000 0.443 29 I N 4.522 124.970 120.570 -0.203 0.000 2.498 29 I HA 0.516 4.685 4.170 -0.001 0.000 0.290 29 I C -1.136 174.784 176.117 -0.328 0.000 1.032 29 I CA -0.344 60.841 61.300 -0.192 0.000 1.073 29 I CB 2.105 40.088 38.000 -0.029 0.000 1.251 29 I HN 0.416 nan 8.210 nan 0.000 0.426 30 F N 6.167 126.163 119.950 0.078 0.000 2.443 30 F HA 0.480 5.007 4.527 -0.001 0.000 0.335 30 F C -0.247 175.569 175.800 0.027 0.000 1.104 30 F CA -0.852 57.190 58.000 0.068 0.000 1.013 30 F CB 1.508 40.492 39.000 -0.027 0.000 1.136 30 F HN 0.172 nan 8.300 nan 0.000 0.470 31 L N 3.515 124.882 121.223 0.240 0.000 2.324 31 L HA 0.608 4.947 4.340 -0.001 0.000 0.274 31 L C -0.766 176.190 176.870 0.144 0.000 1.012 31 L CA -0.073 54.852 54.840 0.142 0.000 0.859 31 L CB 0.691 42.815 42.059 0.108 0.000 1.224 31 L HN 0.582 nan 8.230 nan 0.000 0.429 32 T N 3.525 118.140 114.554 0.101 0.000 2.848 32 T HA 0.845 5.195 4.350 -0.001 0.000 0.285 32 T C 0.067 174.798 174.700 0.051 0.000 0.995 32 T CA -0.041 62.106 62.100 0.078 0.000 0.970 32 T CB 1.569 70.469 68.868 0.053 0.000 0.976 32 T HN 1.119 nan 8.240 nan 0.000 0.441 33 G N 2.370 111.201 108.800 0.051 0.000 2.632 33 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.224 33 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.224 33 G C -0.441 174.484 174.900 0.041 0.000 1.341 33 G CA -0.629 44.496 45.100 0.041 0.000 0.880 33 G HN 0.842 nan 8.290 nan 0.000 0.566 34 Q N -0.276 119.546 119.800 0.037 0.000 2.247 34 Q HA 0.403 4.743 4.340 -0.001 0.000 0.288 34 Q C 0.789 176.813 176.000 0.041 0.000 1.079 34 Q CA 0.601 56.427 55.803 0.038 0.000 0.932 34 Q CB 0.910 29.670 28.738 0.037 0.000 1.133 34 Q HN 1.932 nan 8.270 nan 0.000 0.377 35 V N 3.606 123.544 119.914 0.040 0.000 2.530 35 V HA 0.624 4.744 4.120 -0.001 0.000 0.282 35 V C -0.498 175.617 176.094 0.036 0.000 1.048 35 V CA -0.128 62.196 62.300 0.041 0.000 0.997 35 V CB 1.275 33.126 31.823 0.046 0.000 0.987 35 V HN 0.918 nan 8.190 nan 0.000 0.477 36 E N 3.530 123.749 120.200 0.032 0.000 2.407 36 E HA 0.219 4.569 4.350 -0.001 0.000 0.279 36 E C -0.270 176.323 176.600 -0.012 0.000 1.012 36 E CA -0.361 56.053 56.400 0.023 0.000 0.800 36 E CB 1.862 31.593 29.700 0.051 0.000 1.276 36 E HN 0.648 nan 8.360 nan 0.000 0.452 37 D N 1.012 121.363 120.400 -0.081 0.000 2.157 37 D HA -0.216 4.424 4.640 -0.001 0.000 0.191 37 D C 1.464 177.600 176.300 -0.274 0.000 1.004 37 D CA 2.273 56.142 54.000 -0.217 0.000 0.854 37 D CB -0.264 40.310 40.800 -0.375 0.000 0.936 37 D HN 0.514 nan 8.370 nan 0.000 0.446 38 H N -0.515 118.562 119.070 0.011 0.000 2.363 38 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 38 H C 2.134 177.466 175.328 0.005 0.000 1.074 38 H CA 1.513 57.565 56.048 0.007 0.000 1.354 38 H CB -0.199 29.565 29.762 0.004 0.000 1.397 38 H HN 0.218 nan 8.280 nan 0.000 0.516 39 M N -0.017 119.644 119.600 0.102 0.000 2.254 39 M HA 0.170 4.650 4.480 -0.001 0.000 0.265 39 M C 2.302 178.624 176.300 0.037 0.000 1.066 39 M CA 1.730 57.066 55.300 0.059 0.000 1.123 39 M CB -0.233 32.397 32.600 0.050 0.000 1.388 39 M HN 0.133 nan 8.290 nan 0.000 0.425 40 A N 0.886 123.720 122.820 0.023 0.000 1.873 40 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 40 A C 2.225 179.816 177.584 0.011 0.000 1.186 40 A CA 1.984 54.031 52.037 0.016 0.000 0.616 40 A CB -1.155 17.847 19.000 0.003 0.000 0.823 40 A HN 0.625 nan 8.150 nan 0.000 0.442 41 N N -0.042 118.656 118.700 -0.002 0.000 2.120 41 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 41 N C 1.542 177.064 175.510 0.021 0.000 1.024 41 N CA 1.556 54.607 53.050 0.003 0.000 0.852 41 N CB -0.509 37.977 38.487 -0.002 0.000 1.003 41 N HN 0.379 nan 8.380 nan 0.000 0.424 42 L N 0.158 121.398 121.223 0.029 0.000 2.083 42 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 42 L C 2.010 178.893 176.870 0.023 0.000 1.083 42 L CA 1.056 55.910 54.840 0.023 0.000 0.752 42 L CB -0.171 41.899 42.059 0.019 0.000 0.899 42 L HN 0.224 nan 8.230 nan 0.000 0.433 43 I N -2.156 118.429 120.570 0.026 0.000 2.500 43 I HA -0.206 3.963 4.170 -0.001 0.000 0.252 43 I C 2.169 178.306 176.117 0.034 0.000 1.142 43 I CA 0.419 61.737 61.300 0.031 0.000 1.451 43 I CB -0.090 37.930 38.000 0.033 0.000 1.093 43 I HN 0.014 nan 8.210 nan 0.000 0.430 44 V N 1.033 120.965 119.914 0.030 0.000 2.307 44 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 44 V C 2.747 178.869 176.094 0.046 0.000 1.045 44 V CA 2.002 64.320 62.300 0.031 0.000 1.024 44 V CB -0.957 30.877 31.823 0.018 0.000 0.651 44 V HN 0.481 nan 8.190 nan 0.000 0.449 45 A N -0.695 122.152 122.820 0.044 0.000 1.883 45 A HA -0.328 3.992 4.320 -0.001 0.000 0.217 45 A C 2.169 179.810 177.584 0.095 0.000 1.186 45 A CA 2.227 54.299 52.037 0.059 0.000 0.624 45 A CB -0.578 18.443 19.000 0.034 0.000 0.822 45 A HN 0.631 nan 8.150 nan 0.000 0.444 46 Q N -1.028 118.819 119.800 0.079 0.000 2.061 46 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 46 Q C 2.245 178.340 176.000 0.157 0.000 0.984 46 Q CA 1.865 57.740 55.803 0.120 0.000 0.846 46 Q CB -0.306 28.478 28.738 0.077 0.000 0.902 46 Q HN 0.724 nan 8.270 nan 0.000 0.421 47 M N 0.115 119.771 119.600 0.095 0.000 2.159 47 M HA -0.170 4.310 4.480 -0.001 0.000 0.263 47 M C 2.070 178.417 176.300 0.078 0.000 1.063 47 M CA 1.233 56.573 55.300 0.067 0.000 1.110 47 M CB -0.200 32.422 32.600 0.037 0.000 1.374 47 M HN 0.245 nan 8.290 nan 0.000 0.411 48 L N -1.056 120.228 121.223 0.102 0.000 2.027 48 L HA -0.194 4.146 4.340 -0.001 0.000 0.206 48 L C 2.526 179.467 176.870 0.118 0.000 1.074 48 L CA 1.345 56.247 54.840 0.103 0.000 0.745 48 L CB -0.735 41.386 42.059 0.104 0.000 0.898 48 L HN 0.251 nan 8.230 nan 0.000 0.433 49 F N 0.678 120.642 119.950 0.024 0.000 2.171 49 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 49 F C 2.181 177.994 175.800 0.023 0.000 1.090 49 F CA 1.389 59.404 58.000 0.026 0.000 1.293 49 F CB -0.113 38.905 39.000 0.030 0.000 1.013 49 F HN -0.119 nan 8.300 nan 0.000 0.486 50 L N 0.187 121.396 121.223 -0.024 0.000 2.056 50 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 50 L C 2.576 179.346 176.870 -0.166 0.000 1.078 50 L CA 1.792 56.547 54.840 -0.142 0.000 0.749 50 L CB -0.856 41.213 42.059 0.017 0.000 0.901 50 L HN 0.224 nan 8.230 nan 0.000 0.433 51 E N 0.381 120.527 120.200 -0.089 0.000 2.118 51 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 51 E C 2.156 178.688 176.600 -0.112 0.000 0.992 51 E CA 1.225 57.575 56.400 -0.083 0.000 0.804 51 E CB 0.066 29.744 29.700 -0.037 0.000 0.741 51 E HN 0.481 nan 8.360 nan 0.000 0.458 52 A N 1.349 124.083 122.820 -0.142 0.000 1.902 52 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 52 A C 1.954 179.407 177.584 -0.218 0.000 1.181 52 A CA 1.377 53.323 52.037 -0.153 0.000 0.623 52 A CB -0.383 18.533 19.000 -0.139 0.000 0.818 52 A HN 0.204 nan 8.150 nan 0.000 0.443 53 E N -0.310 119.671 120.200 -0.366 0.000 2.153 53 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 53 E C 0.111 176.608 176.600 -0.171 0.000 0.988 53 E CA 0.963 57.172 56.400 -0.319 0.000 0.811 53 E CB -0.147 29.297 29.700 -0.426 0.000 0.746 53 E HN 0.590 nan 8.360 nan 0.000 0.466 54 N N -1.340 117.273 118.700 -0.145 0.000 3.392 54 N HA 0.047 4.787 4.740 -0.001 0.000 0.223 54 N C -2.784 172.672 175.510 -0.089 0.000 1.137 54 N CA -0.826 52.167 53.050 -0.096 0.000 0.991 54 N CB 1.120 39.561 38.487 -0.077 0.000 1.602 54 N HN -0.312 nan 8.380 nan 0.000 0.702 55 P HA 0.144 nan 4.420 nan 0.000 0.245 55 P C 0.403 177.656 177.300 -0.077 0.000 1.212 55 P CA 0.728 63.780 63.100 -0.080 0.000 0.774 55 P CB 0.639 32.293 31.700 -0.077 0.000 0.999 56 E N -0.635 119.524 120.200 -0.067 0.000 2.251 56 E HA 0.079 4.428 4.350 -0.001 0.000 0.194 56 E C 0.362 176.926 176.600 -0.060 0.000 0.964 56 E CA 0.473 56.837 56.400 -0.060 0.000 0.868 56 E CB 0.003 29.676 29.700 -0.046 0.000 0.828 56 E HN 0.144 nan 8.360 nan 0.000 0.481 57 K N 1.763 122.127 120.400 -0.060 0.000 2.298 57 K HA 0.099 4.419 4.320 -0.001 0.000 0.280 57 K C -0.526 176.011 176.600 -0.106 0.000 1.032 57 K CA -0.504 55.748 56.287 -0.058 0.000 0.958 57 K CB 0.711 33.193 32.500 -0.030 0.000 0.978 57 K HN 0.009 nan 8.250 nan 0.000 0.472 58 D N 1.738 122.051 120.400 -0.144 0.000 2.364 58 D HA 0.069 4.708 4.640 -0.001 0.000 0.236 58 D C 0.092 176.139 176.300 -0.422 0.000 1.221 58 D CA 0.433 54.258 54.000 -0.293 0.000 0.891 58 D CB 0.546 41.117 40.800 -0.381 0.000 1.190 58 D HN 0.279 nan 8.370 nan 0.000 0.449 59 I N 1.085 121.363 120.570 -0.488 0.000 2.509 59 I HA 0.201 4.370 4.170 -0.001 0.000 0.293 59 I C -0.931 174.842 176.117 -0.573 0.000 1.020 59 I CA -0.889 60.170 61.300 -0.401 0.000 1.088 59 I CB 1.302 39.192 38.000 -0.183 0.000 1.267 59 I HN 0.159 nan 8.210 nan 0.000 0.430 60 Y N 6.109 126.402 120.300 -0.010 0.000 2.369 60 Y HA 0.462 5.011 4.550 -0.000 0.000 0.337 60 Y C -0.360 175.509 175.900 -0.053 0.000 0.961 60 Y CA -0.813 57.264 58.100 -0.038 0.000 1.186 60 Y CB 1.331 39.787 38.460 -0.007 0.000 1.139 60 Y HN 0.323 nan 8.280 nan 0.000 0.494 61 L N 5.126 126.352 121.223 0.006 0.000 2.276 61 L HA 0.502 4.841 4.340 -0.001 0.000 0.286 61 L C -1.497 175.365 176.870 -0.014 0.000 1.024 61 L CA -0.870 53.972 54.840 0.003 0.000 0.826 61 L CB -0.108 41.943 42.059 -0.013 0.000 1.211 61 L HN 0.431 nan 8.230 nan 0.000 0.422 62 Y N 5.449 125.730 120.300 -0.031 0.000 2.319 62 Y HA 0.505 5.055 4.550 -0.001 0.000 0.328 62 Y C 0.170 176.145 175.900 0.125 0.000 1.133 62 Y CA 0.169 58.317 58.100 0.081 0.000 1.265 62 Y CB 0.989 39.546 38.460 0.161 0.000 1.218 62 Y HN 0.437 nan 8.280 nan 0.000 0.508 63 I N 3.737 124.456 120.570 0.248 0.000 2.447 63 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 63 I C -0.842 175.378 176.117 0.172 0.000 1.023 63 I CA -0.722 60.685 61.300 0.178 0.000 1.083 63 I CB 1.648 39.706 38.000 0.097 0.000 1.245 63 I HN 0.531 nan 8.210 nan 0.000 0.434 64 N N 4.386 123.179 118.700 0.155 0.000 2.609 64 N HA 0.428 5.168 4.740 -0.001 0.000 0.268 64 N C -1.710 173.853 175.510 0.089 0.000 1.106 64 N CA -0.127 52.995 53.050 0.120 0.000 0.823 64 N CB 1.662 40.223 38.487 0.123 0.000 1.263 64 N HN 0.562 nan 8.380 nan 0.000 0.533 65 S N 3.248 118.989 115.700 0.070 0.000 2.543 65 S HA 0.539 5.008 4.470 -0.001 0.000 0.273 65 S C -2.512 172.108 174.600 0.034 0.000 1.152 65 S CA -0.960 57.272 58.200 0.053 0.000 0.910 65 S CB 1.665 64.897 63.200 0.054 0.000 1.105 65 S HN 0.383 nan 8.310 nan 0.000 0.465 66 P HA 0.302 nan 4.420 nan 0.000 0.255 66 P C 0.858 178.153 177.300 -0.010 0.000 1.248 66 P CA 0.862 63.970 63.100 0.013 0.000 0.807 66 P CB -0.046 31.672 31.700 0.029 0.000 1.150 67 G N -0.990 107.812 108.800 0.003 0.000 2.416 67 G HA2 0.277 4.236 3.960 -0.001 0.000 0.203 67 G HA3 0.277 4.236 3.960 -0.001 0.000 0.203 67 G C -0.213 174.702 174.900 0.026 0.000 1.227 67 G CA -0.274 44.827 45.100 0.001 0.000 1.041 67 G HN 0.600 nan 8.290 nan 0.000 0.546 68 G N -2.745 106.075 108.800 0.032 0.000 2.403 68 G HA2 0.516 4.476 3.960 -0.001 0.000 0.223 68 G HA3 0.516 4.476 3.960 -0.001 0.000 0.223 68 G C -0.586 174.336 174.900 0.036 0.000 1.287 68 G CA 0.632 45.754 45.100 0.038 0.000 0.982 68 G HN 1.870 nan 8.290 nan 0.000 0.471 69 V N 2.126 122.058 119.914 0.030 0.000 2.521 69 V HA 0.196 4.316 4.120 -0.001 0.000 0.286 69 V C 1.850 177.955 176.094 0.019 0.000 1.034 69 V CA 0.243 62.556 62.300 0.022 0.000 1.045 69 V CB 0.779 32.612 31.823 0.017 0.000 0.974 69 V HN 0.592 nan 8.190 nan 0.000 0.480 70 I N 3.288 123.863 120.570 0.007 0.000 2.202 70 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 70 I C 2.633 178.754 176.117 0.006 0.000 1.091 70 I CA 1.839 63.136 61.300 -0.005 0.000 1.368 70 I CB -0.375 37.600 38.000 -0.041 0.000 1.058 70 I HN 0.866 nan 8.210 nan 0.000 0.410 71 T N 0.533 115.087 114.554 0.001 0.000 2.653 71 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 71 T C 1.916 176.625 174.700 0.015 0.000 1.035 71 T CA 1.967 64.069 62.100 0.004 0.000 1.154 71 T CB -0.161 68.706 68.868 -0.003 0.000 0.862 71 T HN 0.459 nan 8.240 nan 0.000 0.441 72 A N 0.447 123.274 122.820 0.010 0.000 1.902 72 A HA 0.173 4.493 4.320 -0.001 0.000 0.217 72 A C 2.655 180.264 177.584 0.041 0.000 1.181 72 A CA 1.957 54.000 52.037 0.010 0.000 0.623 72 A CB -1.399 17.601 19.000 -0.001 0.000 0.818 72 A HN 0.618 nan 8.150 nan 0.000 0.443 73 G N -1.137 107.698 108.800 0.058 0.000 2.422 73 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.218 73 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.218 73 G C 1.400 176.387 174.900 0.145 0.000 1.140 73 G CA 1.169 46.329 45.100 0.100 0.000 0.775 73 G HN 0.340 nan 8.290 nan 0.000 0.545 74 M N 1.974 121.647 119.600 0.122 0.000 2.319 74 M HA -0.006 4.474 4.480 -0.001 0.000 0.265 74 M C 2.831 179.229 176.300 0.165 0.000 1.068 74 M CA 1.274 56.673 55.300 0.165 0.000 1.118 74 M CB -0.880 31.777 32.600 0.096 0.000 1.395 74 M HN 0.413 nan 8.290 nan 0.000 0.435 75 S N 0.198 115.954 115.700 0.092 0.000 2.402 75 S HA -0.052 4.418 4.470 -0.001 0.000 0.229 75 S C 1.934 176.573 174.600 0.065 0.000 1.021 75 S CA 0.811 59.045 58.200 0.057 0.000 0.974 75 S CB -0.628 62.583 63.200 0.019 0.000 0.800 75 S HN 0.490 nan 8.310 nan 0.000 0.484 76 I N -0.192 120.431 120.570 0.088 0.000 2.277 76 I HA -0.027 4.143 4.170 -0.001 0.000 0.243 76 I C 2.483 178.652 176.117 0.085 0.000 1.094 76 I CA 1.310 62.653 61.300 0.071 0.000 1.393 76 I CB -0.512 37.530 38.000 0.070 0.000 1.078 76 I HN 0.270 nan 8.210 nan 0.000 0.417 77 Y N 2.322 122.625 120.300 0.005 0.000 2.053 77 Y HA -0.362 4.188 4.550 -0.001 0.000 0.277 77 Y C 2.248 178.153 175.900 0.008 0.000 1.159 77 Y CA 2.052 60.140 58.100 -0.020 0.000 1.125 77 Y CB -0.352 38.120 38.460 0.020 0.000 0.969 77 Y HN 0.175 nan 8.280 nan 0.000 0.492 78 D N -0.770 119.722 120.400 0.155 0.000 2.149 78 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 78 D C 2.136 178.424 176.300 -0.021 0.000 0.990 78 D CA 1.930 55.952 54.000 0.037 0.000 0.839 78 D CB -0.509 40.352 40.800 0.102 0.000 0.948 78 D HN 0.427 nan 8.370 nan 0.000 0.460 79 T N 0.819 115.370 114.554 -0.006 0.000 2.684 79 T HA -0.152 4.198 4.350 -0.001 0.000 0.267 79 T C 2.160 176.872 174.700 0.020 0.000 1.036 79 T CA 1.048 63.162 62.100 0.023 0.000 1.148 79 T CB -0.176 68.702 68.868 0.017 0.000 0.863 79 T HN 0.162 nan 8.240 nan 0.000 0.436 80 M N 0.788 120.344 119.600 -0.073 0.000 2.080 80 M HA -0.150 4.330 4.480 -0.001 0.000 0.260 80 M C 2.602 178.823 176.300 -0.132 0.000 1.068 80 M CA 1.436 56.665 55.300 -0.118 0.000 1.109 80 M CB -0.360 32.126 32.600 -0.190 0.000 1.342 80 M HN 0.094 nan 8.290 nan 0.000 0.405 81 Q N -0.768 118.911 119.800 -0.201 0.000 2.167 81 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 81 Q C 1.858 177.842 176.000 -0.026 0.000 0.970 81 Q CA 1.487 57.198 55.803 -0.153 0.000 0.855 81 Q CB -0.624 27.979 28.738 -0.225 0.000 0.911 81 Q HN 0.545 nan 8.270 nan 0.000 0.438 82 F N 1.587 121.467 119.950 -0.117 0.000 2.270 82 F HA 0.066 4.592 4.527 -0.001 0.000 0.295 82 F C 1.140 176.901 175.800 -0.065 0.000 1.087 82 F CA -0.147 57.809 58.000 -0.073 0.000 1.365 82 F CB 0.188 39.157 39.000 -0.053 0.000 1.056 82 F HN -0.028 nan 8.300 nan 0.000 0.506 83 I N -0.504 120.081 120.570 0.025 0.000 2.836 83 I HA 0.086 4.256 4.170 -0.001 0.000 0.285 83 I C 0.994 177.016 176.117 -0.158 0.000 1.174 83 I CA -0.535 60.723 61.300 -0.071 0.000 1.405 83 I CB 0.877 38.886 38.000 0.015 0.000 1.385 83 I HN 0.047 nan 8.210 nan 0.000 0.594 84 K N 2.699 122.999 120.400 -0.166 0.000 2.025 84 K HA 0.087 4.406 4.320 -0.001 0.000 0.207 84 K C -1.584 174.945 176.600 -0.119 0.000 1.049 84 K CA 0.430 56.626 56.287 -0.152 0.000 0.933 84 K CB -1.668 30.749 32.500 -0.139 0.000 0.714 84 K HN 0.607 nan 8.250 nan 0.000 0.438 85 P HA -0.008 nan 4.420 nan 0.000 0.267 85 P C -0.926 176.303 177.300 -0.118 0.000 1.200 85 P CA 0.275 63.310 63.100 -0.109 0.000 0.772 85 P CB 0.413 32.048 31.700 -0.109 0.000 0.855 86 D N 0.815 121.140 120.400 -0.125 0.000 2.390 86 D HA 0.144 4.784 4.640 -0.001 0.000 0.249 86 D C -0.182 176.018 176.300 -0.167 0.000 1.144 86 D CA 0.104 54.026 54.000 -0.130 0.000 0.880 86 D CB 0.364 41.097 40.800 -0.112 0.000 1.182 86 D HN -0.023 nan 8.370 nan 0.000 0.451 87 V N 2.478 122.302 119.914 -0.148 0.000 2.304 87 V HA 0.140 4.259 4.120 -0.001 0.000 0.269 87 V C 0.557 176.566 176.094 -0.141 0.000 1.036 87 V CA -0.629 61.577 62.300 -0.157 0.000 0.840 87 V CB 1.022 32.771 31.823 -0.124 0.000 1.036 87 V HN 0.480 nan 8.190 nan 0.000 0.466 88 S N 4.688 120.296 115.700 -0.155 0.000 2.505 88 S HA 0.400 4.870 4.470 -0.001 0.000 0.276 88 S C 0.422 175.014 174.600 -0.014 0.000 1.274 88 S CA -0.398 57.775 58.200 -0.045 0.000 1.053 88 S CB 0.419 63.675 63.200 0.094 0.000 0.919 88 S HN 0.938 nan 8.310 nan 0.000 0.490 89 T N 3.398 117.928 114.554 -0.039 0.000 2.867 89 T HA 0.686 5.036 4.350 -0.001 0.000 0.282 89 T C -0.262 174.444 174.700 0.009 0.000 1.000 89 T CA -0.799 61.276 62.100 -0.042 0.000 1.042 89 T CB 0.609 69.434 68.868 -0.072 0.000 0.973 89 T HN 0.542 nan 8.240 nan 0.000 0.465 90 I N 2.269 122.800 120.570 -0.064 0.000 2.468 90 I HA 0.307 4.476 4.170 -0.001 0.000 0.284 90 I C -0.070 176.045 176.117 -0.004 0.000 1.038 90 I CA -0.945 60.317 61.300 -0.063 0.000 1.083 90 I CB 1.640 39.397 38.000 -0.405 0.000 1.223 90 I HN 0.812 nan 8.210 nan 0.000 0.443 91 C N 9.218 128.559 119.300 0.069 0.000 2.394 91 C HA 0.681 5.140 4.460 -0.001 0.000 0.362 91 C C 0.331 175.400 174.990 0.132 0.000 1.268 91 C CA -0.511 58.566 59.018 0.098 0.000 1.828 91 C CB -0.601 27.186 27.740 0.077 0.000 2.442 91 C HN 0.806 nan 8.230 nan 0.000 0.549 92 M N 6.718 126.421 119.600 0.171 0.000 2.253 92 M HA 0.665 5.145 4.480 -0.001 0.000 0.314 92 M C 0.545 176.925 176.300 0.134 0.000 1.019 92 M CA 0.442 55.845 55.300 0.172 0.000 0.932 92 M CB 1.579 34.325 32.600 0.242 0.000 1.606 92 M HN 1.034 nan 8.290 nan 0.000 0.430 93 G N 3.132 111.995 108.800 0.104 0.000 5.259 93 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.288 93 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.288 93 G C -0.342 174.606 174.900 0.081 0.000 1.534 93 G CA 0.556 45.707 45.100 0.085 0.000 1.031 93 G HN 1.225 nan 8.290 nan 0.000 0.724 94 Q N -1.102 118.748 119.800 0.083 0.000 2.630 94 Q HA 0.732 5.072 4.340 -0.001 0.000 0.295 94 Q C -1.059 174.980 176.000 0.066 0.000 0.944 94 Q CA -0.405 55.443 55.803 0.075 0.000 0.766 94 Q CB 1.773 30.556 28.738 0.076 0.000 1.471 94 Q HN 2.142 nan 8.270 nan 0.000 0.416 95 A N 0.434 123.282 122.820 0.046 0.000 2.684 95 A HA 0.769 5.088 4.320 -0.001 0.000 0.289 95 A C -1.260 176.318 177.584 -0.010 0.000 1.139 95 A CA 0.065 52.119 52.037 0.029 0.000 0.793 95 A CB 0.891 19.912 19.000 0.034 0.000 1.334 95 A HN 0.946 nan 8.150 nan 0.000 0.408 96 A N 1.569 124.368 122.820 -0.036 0.000 2.340 96 A HA 0.896 5.216 4.320 -0.001 0.000 0.331 96 A C 0.960 178.439 177.584 -0.175 0.000 1.140 96 A CA 0.400 52.364 52.037 -0.122 0.000 0.801 96 A CB 0.429 19.359 19.000 -0.117 0.000 1.234 96 A HN 2.108 nan 8.150 nan 0.000 0.469 97 S N 0.100 115.606 115.700 -0.322 0.000 4.138 97 S HA -0.361 4.109 4.470 -0.001 0.000 0.574 97 S C 1.504 176.041 174.600 -0.106 0.000 1.895 97 S CA 2.023 60.004 58.200 -0.364 0.000 4.239 97 S CB -1.297 61.602 63.200 -0.502 0.000 0.264 97 S HN 1.708 nan 8.310 nan 0.000 0.489 98 M N 3.114 122.688 119.600 -0.043 0.000 2.346 98 M HA 0.066 4.545 4.480 -0.001 0.000 0.263 98 M C 1.810 178.168 176.300 0.096 0.000 1.064 98 M CA 2.374 57.709 55.300 0.058 0.000 1.083 98 M CB -1.225 31.407 32.600 0.053 0.000 1.399 98 M HN 0.584 nan 8.290 nan 0.000 0.435 99 G N -0.964 107.858 108.800 0.036 0.000 2.394 99 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.215 99 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.215 99 G C 1.518 176.443 174.900 0.041 0.000 1.165 99 G CA 0.705 45.829 45.100 0.040 0.000 0.784 99 G HN 0.636 nan 8.290 nan 0.000 0.535 100 A N 0.094 122.929 122.820 0.026 0.000 2.015 100 A HA 0.162 4.482 4.320 -0.001 0.000 0.219 100 A C 2.088 179.727 177.584 0.092 0.000 1.163 100 A CA 1.253 53.307 52.037 0.029 0.000 0.646 100 A CB -0.433 18.556 19.000 -0.018 0.000 0.806 100 A HN 0.339 nan 8.150 nan 0.000 0.448 101 F N 0.608 120.520 119.950 -0.064 0.000 2.113 101 F HA -0.032 4.495 4.527 -0.001 0.000 0.297 101 F C 1.843 177.603 175.800 -0.066 0.000 1.103 101 F CA 1.248 59.203 58.000 -0.074 0.000 1.248 101 F CB -0.337 38.609 39.000 -0.090 0.000 0.999 101 F HN 0.119 nan 8.300 nan 0.000 0.475 102 L N -0.268 120.930 121.223 -0.043 0.000 2.201 102 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 102 L C 2.353 179.141 176.870 -0.138 0.000 1.105 102 L CA 0.773 55.538 54.840 -0.125 0.000 0.775 102 L CB -0.720 41.342 42.059 0.005 0.000 0.913 102 L HN 0.288 nan 8.230 nan 0.000 0.440 103 L N -0.784 120.389 121.223 -0.083 0.000 2.109 103 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 103 L C 2.344 179.141 176.870 -0.120 0.000 1.086 103 L CA 1.940 56.736 54.840 -0.072 0.000 0.760 103 L CB -0.621 41.425 42.059 -0.020 0.000 0.910 103 L HN 0.006 nan 8.230 nan 0.000 0.437 104 T N -1.166 113.297 114.554 -0.150 0.000 3.113 104 T HA 0.120 4.469 4.350 -0.001 0.000 0.256 104 T C 1.592 176.078 174.700 -0.356 0.000 1.131 104 T CA 0.746 62.753 62.100 -0.154 0.000 1.074 104 T CB -0.195 68.646 68.868 -0.044 0.000 0.944 104 T HN 0.506 nan 8.240 nan 0.000 0.516 105 A N 0.327 122.839 122.820 -0.513 0.000 2.169 105 A HA 0.488 4.808 4.320 -0.001 0.000 0.212 105 A C 1.437 178.856 177.584 -0.276 0.000 1.153 105 A CA 0.383 52.033 52.037 -0.646 0.000 0.756 105 A CB -0.639 18.083 19.000 -0.463 0.000 0.813 105 A HN 0.540 nan 8.150 nan 0.000 0.471 106 G N -0.921 107.766 108.800 -0.188 0.000 2.667 106 G HA2 0.444 4.404 3.960 -0.001 0.000 0.250 106 G HA3 0.444 4.404 3.960 -0.001 0.000 0.250 106 G C 0.398 175.242 174.900 -0.092 0.000 1.212 106 G CA 0.037 45.056 45.100 -0.135 0.000 0.874 106 G HN 0.833 nan 8.290 nan 0.000 0.561 107 A N 0.493 123.252 122.820 -0.102 0.000 2.522 107 A HA 0.395 4.715 4.320 -0.001 0.000 0.256 107 A C 0.846 178.373 177.584 -0.094 0.000 1.086 107 A CA -0.040 51.946 52.037 -0.084 0.000 0.763 107 A CB 0.059 19.004 19.000 -0.090 0.000 1.024 107 A HN 0.684 nan 8.150 nan 0.000 0.502 108 K N 2.380 122.743 120.400 -0.062 0.000 2.550 108 K HA 0.270 4.589 4.320 -0.001 0.000 0.280 108 K C 1.356 177.898 176.600 -0.096 0.000 0.987 108 K CA 1.686 57.931 56.287 -0.070 0.000 1.048 108 K CB -0.217 32.255 32.500 -0.047 0.000 0.879 108 K HN 1.791 nan 8.250 nan 0.000 0.491 109 G N 3.723 112.445 108.800 -0.130 0.000 2.253 109 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.251 109 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.251 109 G C 0.441 175.203 174.900 -0.230 0.000 0.998 109 G CA 0.589 45.614 45.100 -0.125 0.000 0.621 109 G HN 0.600 nan 8.290 nan 0.000 0.524 110 K N 0.079 120.288 120.400 -0.319 0.000 2.537 110 K HA 0.296 4.616 4.320 -0.001 0.000 0.206 110 K C 0.541 176.637 176.600 -0.841 0.000 1.041 110 K CA -0.335 55.679 56.287 -0.455 0.000 1.090 110 K CB 0.709 33.157 32.500 -0.086 0.000 0.833 110 K HN 0.248 nan 8.250 nan 0.000 0.493 111 R N 0.885 120.861 120.500 -0.873 0.000 2.229 111 R HA 0.374 4.714 4.340 -0.001 0.000 0.332 111 R C -0.916 174.948 176.300 -0.726 0.000 0.989 111 R CA -0.365 55.383 56.100 -0.587 0.000 0.842 111 R CB 0.554 30.686 30.300 -0.280 0.000 1.119 111 R HN -0.081 nan 8.270 nan 0.000 0.456 112 F N 0.546 120.485 119.950 -0.018 0.000 2.598 112 F HA 0.560 5.087 4.527 -0.000 0.000 0.327 112 F C 0.145 175.943 175.800 -0.003 0.000 1.057 112 F CA -1.019 56.976 58.000 -0.008 0.000 0.957 112 F CB 1.395 40.386 39.000 -0.016 0.000 1.278 112 F HN 0.288 nan 8.300 nan 0.000 0.484 113 C N 2.187 121.620 119.300 0.222 0.000 2.634 113 C HA 0.655 5.115 4.460 -0.001 0.000 0.313 113 C C -0.646 174.425 174.990 0.134 0.000 1.198 113 C CA -0.713 58.389 59.018 0.140 0.000 1.605 113 C CB 1.472 29.275 27.740 0.105 0.000 2.196 113 C HN 0.512 nan 8.230 nan 0.000 0.486 114 L N 3.922 125.211 121.223 0.111 0.000 2.399 114 L HA 0.339 4.679 4.340 -0.001 0.000 0.266 114 L C -1.186 175.733 176.870 0.081 0.000 1.114 114 L CA -1.622 53.275 54.840 0.095 0.000 0.804 114 L CB 0.831 42.951 42.059 0.102 0.000 1.146 114 L HN 0.447 nan 8.230 nan 0.000 0.451 115 P HA -0.175 nan 4.420 nan 0.000 0.218 115 P C 0.342 177.674 177.300 0.053 0.000 1.154 115 P CA 1.713 64.848 63.100 0.058 0.000 0.872 115 P CB 0.293 32.022 31.700 0.048 0.000 0.790 116 N N -2.371 116.361 118.700 0.054 0.000 2.214 116 N HA 0.113 4.852 4.740 -0.001 0.000 0.214 116 N C -0.160 175.383 175.510 0.054 0.000 1.132 116 N CA -0.107 52.972 53.050 0.047 0.000 0.856 116 N CB 0.204 38.714 38.487 0.038 0.000 1.020 116 N HN -0.030 nan 8.380 nan 0.000 0.509 117 S N 0.815 116.555 115.700 0.066 0.000 2.589 117 S HA 0.298 4.767 4.470 -0.001 0.000 0.265 117 S C 0.243 174.886 174.600 0.071 0.000 1.342 117 S CA -0.072 58.171 58.200 0.073 0.000 1.005 117 S CB 0.688 63.938 63.200 0.083 0.000 0.909 117 S HN 0.157 nan 8.310 nan 0.000 0.555 118 R N 0.922 121.470 120.500 0.080 0.000 2.686 118 R HA 0.597 4.937 4.340 -0.001 0.000 0.283 118 R C -1.439 174.918 176.300 0.096 0.000 0.978 118 R CA -0.557 55.603 56.100 0.099 0.000 0.897 118 R CB 1.654 32.028 30.300 0.123 0.000 1.192 118 R HN 0.431 nan 8.270 nan 0.000 0.457 119 V N 3.266 123.230 119.914 0.084 0.000 2.715 119 V HA 0.607 4.727 4.120 -0.001 0.000 0.310 119 V C 0.011 176.087 176.094 -0.031 0.000 1.054 119 V CA -0.817 61.496 62.300 0.022 0.000 0.928 119 V CB 2.161 33.982 31.823 -0.003 0.000 1.007 119 V HN 0.563 nan 8.190 nan 0.000 0.437 120 M N 5.959 125.475 119.600 -0.140 0.000 2.271 120 M HA 0.593 5.073 4.480 -0.001 0.000 0.285 120 M C -1.511 174.597 176.300 -0.319 0.000 1.059 120 M CA -0.396 54.692 55.300 -0.355 0.000 0.940 120 M CB 1.859 34.172 32.600 -0.478 0.000 1.636 120 M HN 0.822 nan 8.290 nan 0.000 0.460 121 I N 2.619 123.002 120.570 -0.312 0.000 2.646 121 I HA 0.772 4.942 4.170 -0.001 0.000 0.299 121 I C -1.126 174.904 176.117 -0.146 0.000 1.036 121 I CA -0.452 60.715 61.300 -0.221 0.000 1.074 121 I CB 2.418 40.332 38.000 -0.143 0.000 1.258 121 I HN 0.896 nan 8.210 nan 0.000 0.430 122 H N 2.646 121.636 119.070 -0.132 0.000 2.948 122 H HA 0.387 4.943 4.556 -0.001 0.000 0.315 122 H C -1.712 173.557 175.328 -0.098 0.000 1.360 122 H CA -1.157 54.821 56.048 -0.116 0.000 1.125 122 H CB 1.403 31.092 29.762 -0.122 0.000 1.844 122 H HN 0.806 nan 8.280 nan 0.000 0.529 123 Q N 0.487 120.296 119.800 0.015 0.000 2.396 123 Q HA 0.478 4.818 4.340 -0.001 0.000 0.221 123 Q C -2.619 173.278 176.000 -0.171 0.000 1.025 123 Q CA -1.818 53.944 55.803 -0.069 0.000 0.946 123 Q CB 0.595 29.279 28.738 -0.089 0.000 1.224 123 Q HN 0.326 nan 8.270 nan 0.000 0.539 124 P HA 0.122 nan 4.420 nan 0.000 0.272 124 P C -1.193 176.020 177.300 -0.146 0.000 1.223 124 P CA -0.041 62.993 63.100 -0.110 0.000 0.784 124 P CB 0.512 32.163 31.700 -0.082 0.000 0.923 125 L N 1.522 122.677 121.223 -0.114 0.000 2.354 125 L HA 0.874 5.214 4.340 -0.001 0.000 0.269 125 L C 0.684 177.531 176.870 -0.039 0.000 1.005 125 L CA 0.100 54.884 54.840 -0.094 0.000 0.819 125 L CB 2.179 44.175 42.059 -0.105 0.000 1.311 125 L HN 0.566 nan 8.230 nan 0.000 0.423 126 G N 0.222 109.008 108.800 -0.023 0.000 2.488 126 G HA2 0.682 4.641 3.960 -0.001 0.000 0.301 126 G HA3 0.682 4.641 3.960 -0.001 0.000 0.301 126 G C -1.565 173.348 174.900 0.021 0.000 1.339 126 G CA -0.078 45.026 45.100 0.007 0.000 0.803 126 G HN 0.848 nan 8.290 nan 0.000 0.482 127 G N -1.705 107.125 108.800 0.051 0.000 2.655 127 G HA2 0.638 4.598 3.960 -0.001 0.000 0.296 127 G HA3 0.638 4.598 3.960 -0.001 0.000 0.296 127 G C -2.309 172.666 174.900 0.125 0.000 1.485 127 G CA -0.394 44.744 45.100 0.064 0.000 0.869 127 G HN 1.288 nan 8.290 nan 0.000 0.540 128 Y N 0.388 120.660 120.300 -0.047 0.000 2.609 128 Y HA 0.759 5.308 4.550 -0.001 0.000 0.342 128 Y C -1.059 174.793 175.900 -0.080 0.000 1.058 128 Y CA -0.865 57.178 58.100 -0.095 0.000 1.055 128 Y CB 2.413 40.789 38.460 -0.140 0.000 1.292 128 Y HN 0.474 nan 8.280 nan 0.000 0.476 129 Q N 2.428 121.772 119.800 -0.761 0.000 2.271 129 Q HA 0.641 4.981 4.340 -0.001 0.000 0.268 129 Q C -0.791 174.763 176.000 -0.743 0.000 1.021 129 Q CA -0.267 55.220 55.803 -0.526 0.000 0.802 129 Q CB 2.139 30.671 28.738 -0.343 0.000 1.282 129 Q HN 1.073 nan 8.270 nan 0.000 0.431 130 G N 1.304 109.897 108.800 -0.345 0.000 2.367 130 G HA2 0.026 3.985 3.960 -0.001 0.000 0.272 130 G HA3 0.026 3.985 3.960 -0.001 0.000 0.272 130 G C -1.318 173.570 174.900 -0.020 0.000 1.271 130 G CA -0.879 44.101 45.100 -0.200 0.000 0.893 130 G HN 0.385 nan 8.290 nan 0.000 0.485 131 Q N -0.119 119.706 119.800 0.040 0.000 2.432 131 Q HA 0.412 4.751 4.340 -0.001 0.000 0.264 131 Q C 1.691 177.746 176.000 0.092 0.000 1.035 131 Q CA 0.282 56.119 55.803 0.057 0.000 0.908 131 Q CB 1.372 30.145 28.738 0.059 0.000 1.280 131 Q HN 0.878 nan 8.270 nan 0.000 0.455 132 A N 2.364 125.221 122.820 0.063 0.000 1.908 132 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 132 A C 2.046 179.673 177.584 0.072 0.000 1.181 132 A CA 2.216 54.291 52.037 0.064 0.000 0.627 132 A CB -0.683 18.341 19.000 0.040 0.000 0.818 132 A HN 0.851 nan 8.150 nan 0.000 0.445 133 T N 0.384 114.976 114.554 0.063 0.000 2.652 133 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 133 T C 1.526 176.272 174.700 0.077 0.000 1.039 133 T CA 1.686 63.819 62.100 0.055 0.000 1.153 133 T CB -0.471 68.425 68.868 0.047 0.000 0.863 133 T HN 0.503 nan 8.240 nan 0.000 0.428 134 D N 0.805 121.284 120.400 0.131 0.000 2.144 134 D HA 0.007 4.647 4.640 -0.001 0.000 0.199 134 D C 2.085 178.497 176.300 0.187 0.000 0.984 134 D CA 0.647 54.766 54.000 0.199 0.000 0.834 134 D CB -0.370 40.635 40.800 0.342 0.000 0.955 134 D HN 0.373 nan 8.370 nan 0.000 0.465 135 I N 0.925 121.628 120.570 0.221 0.000 2.286 135 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 135 I C 2.453 178.621 176.117 0.085 0.000 1.115 135 I CA 1.041 62.462 61.300 0.202 0.000 1.392 135 I CB -0.152 37.956 38.000 0.179 0.000 1.065 135 I HN 0.021 nan 8.210 nan 0.000 0.418 136 E N 1.434 121.667 120.200 0.054 0.000 2.072 136 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 136 E C 2.330 178.915 176.600 -0.026 0.000 0.985 136 E CA 1.066 57.474 56.400 0.014 0.000 0.801 136 E CB 0.056 29.762 29.700 0.010 0.000 0.750 136 E HN 0.446 nan 8.360 nan 0.000 0.452 137 I N 0.736 121.278 120.570 -0.046 0.000 2.142 137 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 137 I C 2.403 178.369 176.117 -0.252 0.000 1.078 137 I CA 1.210 62.425 61.300 -0.142 0.000 1.343 137 I CB -0.487 37.415 38.000 -0.163 0.000 1.046 137 I HN 0.248 nan 8.210 nan 0.000 0.405 138 H N 0.436 119.347 119.070 -0.265 0.000 2.457 138 H HA -0.022 4.533 4.556 -0.001 0.000 0.294 138 H C 2.300 177.528 175.328 -0.167 0.000 1.064 138 H CA 1.338 57.199 56.048 -0.311 0.000 1.330 138 H CB 0.099 29.462 29.762 -0.666 0.000 1.395 138 H HN 0.392 nan 8.280 nan 0.000 0.541 139 A N 1.289 124.097 122.820 -0.021 0.000 1.854 139 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 139 A C 2.460 180.020 177.584 -0.040 0.000 1.192 139 A CA 0.901 52.930 52.037 -0.012 0.000 0.611 139 A CB -0.362 18.641 19.000 0.005 0.000 0.832 139 A HN 0.234 nan 8.150 nan 0.000 0.442 140 R N -0.548 119.919 120.500 -0.056 0.000 2.127 140 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 140 R C 2.204 178.461 176.300 -0.073 0.000 1.134 140 R CA 1.651 57.715 56.100 -0.060 0.000 0.975 140 R CB -0.192 30.070 30.300 -0.063 0.000 0.865 140 R HN 0.684 nan 8.270 nan 0.000 0.447 141 E N 1.078 121.217 120.200 -0.103 0.000 2.017 141 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 141 E C 1.720 178.275 176.600 -0.075 0.000 0.997 141 E CA 1.326 57.662 56.400 -0.108 0.000 0.804 141 E CB -0.306 29.293 29.700 -0.168 0.000 0.757 141 E HN 0.311 nan 8.360 nan 0.000 0.448 142 I N -0.019 120.516 120.570 -0.059 0.000 2.335 142 I HA -0.274 3.896 4.170 -0.001 0.000 0.251 142 I C 1.960 178.047 176.117 -0.051 0.000 1.129 142 I CA 1.030 62.302 61.300 -0.047 0.000 1.402 142 I CB 0.021 38.003 38.000 -0.029 0.000 1.069 142 I HN 0.218 nan 8.210 nan 0.000 0.424 143 L N 0.319 121.513 121.223 -0.047 0.000 2.093 143 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 143 L C 2.512 179.353 176.870 -0.047 0.000 1.085 143 L CA 1.339 56.152 54.840 -0.044 0.000 0.755 143 L CB -0.483 41.554 42.059 -0.037 0.000 0.904 143 L HN 0.125 nan 8.230 nan 0.000 0.435 144 K N -0.448 119.922 120.400 -0.051 0.000 2.002 144 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 144 K C 2.031 178.598 176.600 -0.055 0.000 1.048 144 K CA 1.311 57.569 56.287 -0.049 0.000 0.930 144 K CB -0.298 32.171 32.500 -0.051 0.000 0.714 144 K HN 0.042 nan 8.250 nan 0.000 0.438 145 V N 2.062 121.939 119.914 -0.062 0.000 2.392 145 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 145 V C 2.349 178.389 176.094 -0.090 0.000 1.059 145 V CA 1.842 64.098 62.300 -0.075 0.000 1.051 145 V CB -0.448 31.331 31.823 -0.073 0.000 0.658 145 V HN 0.363 nan 8.190 nan 0.000 0.455 146 K N 0.237 120.589 120.400 -0.079 0.000 2.057 146 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 146 K C 2.180 178.734 176.600 -0.077 0.000 1.049 146 K CA 1.696 57.933 56.287 -0.084 0.000 0.931 146 K CB -0.612 31.849 32.500 -0.066 0.000 0.714 146 K HN 0.475 nan 8.250 nan 0.000 0.440 147 G N 1.181 109.946 108.800 -0.059 0.000 2.421 147 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.216 147 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.216 147 G C 1.589 176.461 174.900 -0.047 0.000 1.171 147 G CA 0.986 46.059 45.100 -0.044 0.000 0.775 147 G HN 0.274 nan 8.290 nan 0.000 0.543 148 R N 0.067 120.534 120.500 -0.055 0.000 2.083 148 R HA -0.014 4.325 4.340 -0.001 0.000 0.237 148 R C 2.571 178.823 176.300 -0.081 0.000 1.137 148 R CA 1.565 57.634 56.100 -0.051 0.000 0.951 148 R CB -0.542 29.726 30.300 -0.053 0.000 0.851 148 R HN 0.282 nan 8.270 nan 0.000 0.434 149 M N 0.636 120.144 119.600 -0.153 0.000 2.117 149 M HA -0.102 4.378 4.480 -0.001 0.000 0.262 149 M C 1.729 177.924 176.300 -0.176 0.000 1.065 149 M CA 1.494 56.623 55.300 -0.285 0.000 1.114 149 M CB -1.266 31.113 32.600 -0.369 0.000 1.361 149 M HN 0.162 nan 8.290 nan 0.000 0.408 150 N N 0.751 119.392 118.700 -0.099 0.000 2.104 150 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 150 N C 1.662 177.178 175.510 0.010 0.000 1.024 150 N CA 1.319 54.347 53.050 -0.037 0.000 0.853 150 N CB -0.279 38.192 38.487 -0.026 0.000 1.008 150 N HN 0.497 nan 8.380 nan 0.000 0.424 151 E N 0.561 120.766 120.200 0.008 0.000 2.051 151 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 151 E C 2.116 178.768 176.600 0.086 0.000 0.991 151 E CA 0.637 57.059 56.400 0.036 0.000 0.799 151 E CB -0.142 29.571 29.700 0.023 0.000 0.748 151 E HN 0.287 nan 8.360 nan 0.000 0.449 152 L N 0.293 121.589 121.223 0.120 0.000 2.083 152 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 152 L C 2.550 179.654 176.870 0.390 0.000 1.083 152 L CA 0.991 55.995 54.840 0.274 0.000 0.752 152 L CB -0.318 41.965 42.059 0.374 0.000 0.899 152 L HN 0.241 nan 8.230 nan 0.000 0.433 153 M N -0.727 119.061 119.600 0.314 0.000 2.086 153 M HA -0.188 4.292 4.480 -0.001 0.000 0.261 153 M C 2.554 178.983 176.300 0.215 0.000 1.067 153 M CA 1.918 57.403 55.300 0.308 0.000 1.116 153 M CB -0.550 32.165 32.600 0.192 0.000 1.348 153 M HN 0.303 nan 8.290 nan 0.000 0.407 154 A N 0.277 123.180 122.820 0.137 0.000 1.933 154 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 154 A C 2.113 179.736 177.584 0.065 0.000 1.175 154 A CA 1.378 53.462 52.037 0.078 0.000 0.628 154 A CB -0.817 18.211 19.000 0.047 0.000 0.814 154 A HN 0.404 nan 8.150 nan 0.000 0.444 155 L N -1.073 120.201 121.223 0.084 0.000 1.955 155 L HA -0.204 4.136 4.340 -0.001 0.000 0.213 155 L C 2.424 179.278 176.870 -0.026 0.000 1.072 155 L CA 2.440 57.287 54.840 0.012 0.000 0.755 155 L CB -0.545 41.515 42.059 0.001 0.000 0.888 155 L HN 0.548 nan 8.230 nan 0.000 0.432 156 H N -1.966 117.141 119.070 0.060 0.000 2.491 156 H HA -0.086 4.470 4.556 -0.001 0.000 0.290 156 H C 2.008 177.348 175.328 0.021 0.000 1.050 156 H CA 1.596 57.663 56.048 0.032 0.000 1.309 156 H CB -0.104 29.674 29.762 0.026 0.000 1.392 156 H HN 0.535 nan 8.280 nan 0.000 0.554 157 T N -5.078 109.560 114.554 0.140 0.000 3.040 157 T HA 0.253 4.603 4.350 -0.001 0.000 0.252 157 T C 1.984 176.672 174.700 -0.021 0.000 1.064 157 T CA 0.568 62.709 62.100 0.069 0.000 1.110 157 T CB 0.338 69.262 68.868 0.094 0.000 0.921 157 T HN 0.452 nan 8.240 nan 0.000 0.480 158 G N 0.956 109.743 108.800 -0.022 0.000 2.213 158 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.236 158 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.236 158 G C 0.073 174.928 174.900 -0.075 0.000 0.991 158 G CA -0.070 45.000 45.100 -0.051 0.000 0.629 158 G HN 0.636 nan 8.290 nan 0.000 0.517 159 Q N 1.313 121.052 119.800 -0.102 0.000 2.417 159 Q HA 0.493 4.833 4.340 -0.001 0.000 0.241 159 Q C 1.102 177.073 176.000 -0.049 0.000 1.008 159 Q CA 0.554 56.284 55.803 -0.121 0.000 0.901 159 Q CB 1.187 29.816 28.738 -0.183 0.000 1.259 159 Q HN 0.819 nan 8.270 nan 0.000 0.489 160 S N 0.211 115.887 115.700 -0.040 0.000 2.600 160 S HA 0.062 4.531 4.470 -0.001 0.000 0.265 160 S C 1.046 175.647 174.600 0.002 0.000 1.325 160 S CA -0.650 57.541 58.200 -0.016 0.000 1.002 160 S CB 0.508 63.700 63.200 -0.014 0.000 0.921 160 S HN 0.595 nan 8.310 nan 0.000 0.554 161 L N 0.496 121.722 121.223 0.006 0.000 2.141 161 L HA 0.058 4.398 4.340 -0.001 0.000 0.209 161 L C 2.134 179.012 176.870 0.014 0.000 1.094 161 L CA 1.840 56.688 54.840 0.013 0.000 0.763 161 L CB -1.140 40.924 42.059 0.008 0.000 0.908 161 L HN 0.795 nan 8.230 nan 0.000 0.437 162 E N -0.918 119.288 120.200 0.010 0.000 2.072 162 E HA -0.203 4.147 4.350 -0.001 0.000 0.190 162 E C 2.134 178.748 176.600 0.023 0.000 0.982 162 E CA 0.993 57.401 56.400 0.013 0.000 0.803 162 E CB -0.230 29.474 29.700 0.008 0.000 0.755 162 E HN 0.456 nan 8.360 nan 0.000 0.453 163 Q N 0.255 120.070 119.800 0.025 0.000 2.084 163 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 163 Q C 1.814 177.862 176.000 0.079 0.000 0.978 163 Q CA 1.160 56.990 55.803 0.045 0.000 0.844 163 Q CB -0.139 28.613 28.738 0.023 0.000 0.898 163 Q HN 0.193 nan 8.270 nan 0.000 0.426 164 I N 0.854 121.469 120.570 0.074 0.000 2.113 164 I HA -0.246 3.923 4.170 -0.001 0.000 0.238 164 I C 2.075 178.228 176.117 0.060 0.000 1.070 164 I CA 1.646 63.003 61.300 0.096 0.000 1.332 164 I CB -1.402 36.648 38.000 0.083 0.000 1.044 164 I HN 0.377 nan 8.210 nan 0.000 0.402 165 E N 0.122 120.342 120.200 0.034 0.000 2.147 165 E HA -0.253 4.097 4.350 -0.001 0.000 0.199 165 E C 2.366 178.977 176.600 0.019 0.000 1.005 165 E CA 1.243 57.653 56.400 0.017 0.000 0.810 165 E CB -0.121 29.584 29.700 0.008 0.000 0.736 165 E HN 0.415 nan 8.360 nan 0.000 0.460 166 R N 0.254 120.772 120.500 0.030 0.000 2.093 166 R HA -0.077 4.263 4.340 -0.001 0.000 0.224 166 R C 1.406 177.728 176.300 0.037 0.000 1.101 166 R CA 0.968 57.086 56.100 0.031 0.000 0.979 166 R CB 0.143 30.464 30.300 0.035 0.000 0.877 166 R HN 0.081 nan 8.270 nan 0.000 0.441 167 D N -0.724 119.710 120.400 0.056 0.000 2.347 167 D HA -0.050 4.589 4.640 -0.001 0.000 0.213 167 D C 1.301 177.609 176.300 0.014 0.000 0.985 167 D CA 1.081 55.111 54.000 0.051 0.000 0.879 167 D CB 0.399 41.266 40.800 0.111 0.000 0.919 167 D HN 0.313 nan 8.370 nan 0.000 0.526 168 T N -2.860 111.703 114.554 0.016 0.000 3.054 168 T HA 0.115 4.465 4.350 -0.001 0.000 0.255 168 T C 1.435 176.132 174.700 -0.006 0.000 1.035 168 T CA -0.247 61.856 62.100 0.004 0.000 0.941 168 T CB 0.580 69.452 68.868 0.006 0.000 1.026 168 T HN -0.222 nan 8.240 nan 0.000 0.533 169 E N 2.239 122.435 120.200 -0.006 0.000 2.085 169 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 169 E C 0.745 177.331 176.600 -0.024 0.000 0.994 169 E CA 1.111 57.502 56.400 -0.016 0.000 0.801 169 E CB 0.096 29.791 29.700 -0.007 0.000 0.743 169 E HN 0.654 nan 8.360 nan 0.000 0.453 170 R N 0.924 121.416 120.500 -0.013 0.000 2.744 170 R HA 0.228 4.568 4.340 -0.001 0.000 0.279 170 R C -0.694 175.599 176.300 -0.012 0.000 0.977 170 R CA -0.922 55.172 56.100 -0.011 0.000 0.906 170 R CB 1.199 31.502 30.300 0.004 0.000 1.197 170 R HN -0.104 nan 8.270 nan 0.000 0.463 171 D N 1.731 122.125 120.400 -0.011 0.000 2.667 171 D HA -0.105 4.534 4.640 -0.001 0.000 0.226 171 D C -0.050 176.160 176.300 -0.149 0.000 1.137 171 D CA 0.966 54.915 54.000 -0.084 0.000 0.855 171 D CB 0.516 41.249 40.800 -0.112 0.000 1.194 171 D HN 0.220 nan 8.370 nan 0.000 0.492 172 R N 1.627 121.963 120.500 -0.273 0.000 2.514 172 R HA 0.356 4.696 4.340 -0.001 0.000 0.296 172 R C -1.609 174.482 176.300 -0.347 0.000 1.012 172 R CA -0.541 55.431 56.100 -0.214 0.000 0.897 172 R CB 0.387 30.603 30.300 -0.139 0.000 1.184 172 R HN 0.153 nan 8.270 nan 0.000 0.440 173 F N 4.417 124.334 119.950 -0.055 0.000 2.379 173 F HA 0.519 5.045 4.527 -0.001 0.000 0.332 173 F C -0.159 175.598 175.800 -0.072 0.000 1.096 173 F CA -0.553 57.414 58.000 -0.056 0.000 1.105 173 F CB 1.121 40.103 39.000 -0.029 0.000 1.189 173 F HN 0.072 nan 8.300 nan 0.000 0.515 174 L N 2.001 123.295 121.223 0.119 0.000 2.436 174 L HA 0.375 4.715 4.340 -0.001 0.000 0.268 174 L C -0.067 176.847 176.870 0.074 0.000 0.974 174 L CA -0.678 54.188 54.840 0.044 0.000 0.826 174 L CB 1.649 43.680 42.059 -0.047 0.000 1.291 174 L HN 0.735 nan 8.230 nan 0.000 0.406 175 S N 1.236 116.974 115.700 0.063 0.000 2.641 175 S HA 0.481 4.950 4.470 -0.001 0.000 0.261 175 S C 1.325 175.960 174.600 0.059 0.000 1.257 175 S CA 0.123 58.358 58.200 0.058 0.000 0.983 175 S CB 1.064 64.293 63.200 0.048 0.000 0.990 175 S HN 0.701 nan 8.310 nan 0.000 0.572 176 A N 1.513 124.368 122.820 0.060 0.000 1.877 176 A HA 0.061 4.381 4.320 -0.001 0.000 0.216 176 A C 0.071 177.696 177.584 0.068 0.000 1.186 176 A CA 1.369 53.445 52.037 0.066 0.000 0.620 176 A CB -2.075 16.966 19.000 0.069 0.000 0.822 176 A HN 0.784 nan 8.150 nan 0.000 0.443 177 P HA -0.168 nan 4.420 nan 0.000 0.216 177 P C 0.961 178.305 177.300 0.073 0.000 1.153 177 P CA 1.513 64.651 63.100 0.064 0.000 0.848 177 P CB -0.187 31.546 31.700 0.054 0.000 0.787 178 E N -0.123 120.120 120.200 0.072 0.000 2.204 178 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 178 E C 2.195 178.863 176.600 0.114 0.000 0.990 178 E CA 1.105 57.558 56.400 0.088 0.000 0.821 178 E CB -0.463 29.277 29.700 0.067 0.000 0.750 178 E HN 0.203 nan 8.360 nan 0.000 0.477 179 A N 0.425 123.298 122.820 0.090 0.000 1.968 179 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 179 A C 2.379 180.045 177.584 0.136 0.000 1.169 179 A CA 0.816 52.914 52.037 0.103 0.000 0.638 179 A CB -0.298 18.742 19.000 0.066 0.000 0.812 179 A HN 0.113 nan 8.150 nan 0.000 0.446 180 V N 0.108 120.084 119.914 0.103 0.000 2.283 180 V HA -0.250 3.870 4.120 -0.001 0.000 0.243 180 V C 2.553 178.700 176.094 0.089 0.000 1.039 180 V CA 2.290 64.640 62.300 0.084 0.000 1.016 180 V CB -0.705 31.160 31.823 0.070 0.000 0.650 180 V HN 0.838 nan 8.190 nan 0.000 0.449 181 E N -0.605 119.653 120.200 0.098 0.000 2.160 181 E HA -0.302 4.048 4.350 -0.001 0.000 0.195 181 E C 2.089 178.749 176.600 0.099 0.000 0.991 181 E CA 1.691 58.142 56.400 0.085 0.000 0.810 181 E CB -0.368 29.384 29.700 0.087 0.000 0.742 181 E HN 0.683 nan 8.360 nan 0.000 0.466 182 Y N -0.170 120.144 120.300 0.025 0.000 2.373 182 Y HA 0.032 4.581 4.550 -0.001 0.000 0.293 182 Y C 1.554 177.468 175.900 0.023 0.000 1.129 182 Y CA 1.770 59.885 58.100 0.025 0.000 1.226 182 Y CB 0.267 38.744 38.460 0.028 0.000 1.000 182 Y HN 0.239 nan 8.280 nan 0.000 0.549 183 G N -0.618 108.242 108.800 0.099 0.000 2.141 183 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.231 183 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.231 183 G C 0.927 175.888 174.900 0.102 0.000 0.984 183 G CA 0.369 45.495 45.100 0.043 0.000 0.660 183 G HN 0.419 nan 8.290 nan 0.000 0.525 184 L N -1.137 120.197 121.223 0.186 0.000 2.109 184 L HA 0.310 4.650 4.340 -0.001 0.000 0.207 184 L C 1.474 178.382 176.870 0.063 0.000 1.086 184 L CA 1.286 56.220 54.840 0.157 0.000 0.760 184 L CB 0.017 42.168 42.059 0.153 0.000 0.910 184 L HN 0.277 nan 8.230 nan 0.000 0.437 185 V N -1.298 118.644 119.914 0.046 0.000 3.102 185 V HA 0.184 4.303 4.120 -0.001 0.000 0.312 185 V C -0.187 175.891 176.094 -0.026 0.000 1.135 185 V CA -0.635 61.657 62.300 -0.013 0.000 1.022 185 V CB 2.288 34.116 31.823 0.007 0.000 1.056 185 V HN 0.059 nan 8.190 nan 0.000 0.436 186 D N 0.663 121.002 120.400 -0.101 0.000 2.259 186 D HA 0.148 4.788 4.640 -0.001 0.000 0.216 186 D C 0.549 176.845 176.300 -0.006 0.000 0.961 186 D CA 1.008 54.959 54.000 -0.082 0.000 0.878 186 D CB 0.973 41.666 40.800 -0.178 0.000 1.009 186 D HN 0.442 nan 8.370 nan 0.000 0.490 187 S N -0.963 114.759 115.700 0.037 0.000 2.705 187 S HA 0.586 5.056 4.470 -0.001 0.000 0.280 187 S C -1.687 173.054 174.600 0.236 0.000 1.174 187 S CA -0.740 57.562 58.200 0.169 0.000 0.823 187 S CB 1.178 64.550 63.200 0.287 0.000 1.162 187 S HN -0.050 nan 8.310 nan 0.000 0.487 188 I N 2.248 122.936 120.570 0.198 0.000 2.433 188 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 188 I C -0.864 175.328 176.117 0.124 0.000 1.001 188 I CA -0.707 60.688 61.300 0.158 0.000 1.119 188 I CB 1.693 39.755 38.000 0.104 0.000 1.289 188 I HN 0.487 nan 8.210 nan 0.000 0.438 189 L N 6.364 127.638 121.223 0.084 0.000 2.261 189 L HA 0.318 4.658 4.340 -0.001 0.000 0.289 189 L C 0.669 177.562 176.870 0.037 0.000 1.059 189 L CA 0.113 54.946 54.840 -0.011 0.000 0.816 189 L CB 1.140 43.132 42.059 -0.111 0.000 1.191 189 L HN 0.721 nan 8.230 nan 0.000 0.431 190 T N -0.214 114.371 114.554 0.052 0.000 3.114 190 T HA -0.034 4.316 4.350 -0.001 0.000 0.240 190 T C 0.677 175.425 174.700 0.080 0.000 0.983 190 T CA -0.070 62.065 62.100 0.059 0.000 1.151 190 T CB -0.079 68.817 68.868 0.047 0.000 0.974 190 T HN 0.683 nan 8.240 nan 0.000 0.442 191 H N 3.916 122.973 119.070 -0.022 0.000 1.513 191 H HA -0.176 4.380 4.556 -0.000 0.000 0.319 191 H C 0.579 175.897 175.328 -0.017 0.000 0.750 191 H CA 0.464 56.497 56.048 -0.025 0.000 1.080 191 H CB -0.344 29.390 29.762 -0.046 0.000 1.444 191 H HN 0.376 nan 8.280 nan 0.000 0.233 192 R N 2.891 123.239 120.500 -0.252 0.000 0.907 192 R HA 0.123 4.462 4.340 -0.001 0.000 0.051 192 R C 0.702 176.812 176.300 -0.316 0.000 0.449 192 R CA 0.186 56.153 56.100 -0.222 0.000 2.146 192 R CB 0.078 30.309 30.300 -0.115 0.000 0.497 192 R HN 0.729 nan 8.270 nan 0.000 0.796 193 N N 0.000 118.591 118.700 -0.182 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 193 N CB 0.000 38.383 38.487 -0.174 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667