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 2c3t_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLELYLDLLS QPCRAVYIFA KKNDIPFELR IVDLIKGQHL SDAFAQVNPL DATA SEQUENCE KKVPALKDGD FTLTESVAIL LYLTRKYKVP DYWYPQDLQA RARVDEYLAW DATA SEQUENCE QHTTLRRSCL RALWHKVMFP VFLGEPVSPQ TLAATLAELD VTLQLLEDKF DATA SEQUENCE LQNKAFLTGP HISLADLVAI TELMHPVGAG CQVFEGRPKL ATWRQRVEAA DATA SEQUENCE VGEDLFQEAH EVILKAKDFP PADPTIKQKL MPRVLAMIR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 2 G C 0.000 174.990 174.900 0.149 0.000 0.946 2 G CA 0.000 45.169 45.100 0.115 0.000 0.502 3 L N 0.707 122.044 121.223 0.190 0.000 2.462 3 L HA 0.489 4.833 4.340 0.007 0.000 0.272 3 L C 0.211 177.204 176.870 0.205 0.000 1.166 3 L CA 0.382 55.363 54.840 0.234 0.000 0.880 3 L CB -0.056 42.182 42.059 0.297 0.000 1.142 3 L HN 0.545 nan 8.230 nan 0.000 0.473 4 E N 5.855 126.164 120.200 0.182 0.000 2.238 4 E HA 0.551 4.905 4.350 0.007 0.000 0.267 4 E C -1.293 175.373 176.600 0.109 0.000 0.887 4 E CA -0.729 55.736 56.400 0.108 0.000 0.769 4 E CB 2.109 31.824 29.700 0.024 0.000 1.187 4 E HN 0.521 nan 8.360 nan 0.000 0.416 5 L N 3.234 124.490 121.223 0.054 0.000 2.406 5 L HA 0.374 4.719 4.340 0.007 0.000 0.270 5 L C -1.317 175.568 176.870 0.025 0.000 0.982 5 L CA -0.850 54.026 54.840 0.058 0.000 0.843 5 L CB 0.751 42.748 42.059 -0.104 0.000 1.225 5 L HN 0.533 nan 8.230 nan 0.000 0.412 6 Y N 4.687 125.065 120.300 0.131 0.000 2.504 6 Y HA 0.521 5.075 4.550 0.007 0.000 0.351 6 Y C 0.130 176.089 175.900 0.098 0.000 0.988 6 Y CA -0.110 58.086 58.100 0.160 0.000 1.239 6 Y CB 0.527 39.169 38.460 0.304 0.000 1.128 6 Y HN 0.373 nan 8.280 nan 0.000 0.525 7 L N 2.336 123.652 121.223 0.154 0.000 2.303 7 L HA 0.642 4.986 4.340 0.007 0.000 0.256 7 L C -1.085 175.782 176.870 -0.004 0.000 1.034 7 L CA -1.109 53.773 54.840 0.071 0.000 0.832 7 L CB 2.394 44.498 42.059 0.074 0.000 1.403 7 L HN 0.289 nan 8.230 nan 0.000 0.419 8 D N 0.518 120.885 120.400 -0.055 0.000 2.478 8 D HA 0.283 4.928 4.640 0.007 0.000 0.240 8 D C 0.367 176.591 176.300 -0.126 0.000 1.364 8 D CA -0.411 53.530 54.000 -0.097 0.000 0.987 8 D CB 1.639 42.371 40.800 -0.112 0.000 1.328 8 D HN 0.437 nan 8.370 nan 0.000 0.584 9 L N 2.817 123.931 121.223 -0.183 0.000 2.450 9 L HA -0.160 4.184 4.340 0.007 0.000 0.225 9 L C 2.108 178.889 176.870 -0.149 0.000 1.145 9 L CA 0.486 55.181 54.840 -0.240 0.000 0.801 9 L CB -0.273 41.584 42.059 -0.336 0.000 0.924 9 L HN 0.431 nan 8.230 nan 0.000 0.447 10 L N -0.156 121.001 121.223 -0.110 0.000 2.056 10 L HA -0.043 4.301 4.340 0.007 0.000 0.207 10 L C 1.758 178.629 176.870 0.003 0.000 1.078 10 L CA 1.015 55.798 54.840 -0.094 0.000 0.749 10 L CB -0.320 41.630 42.059 -0.180 0.000 0.901 10 L HN 0.305 nan 8.230 nan 0.000 0.433 11 S N -0.615 115.082 115.700 -0.005 0.000 2.548 11 S HA 0.044 4.518 4.470 0.007 0.000 0.277 11 S C 1.000 175.635 174.600 0.059 0.000 1.315 11 S CA -0.364 57.868 58.200 0.054 0.000 1.050 11 S CB 1.023 64.208 63.200 -0.026 0.000 0.918 11 S HN 0.476 nan 8.310 nan 0.000 0.497 12 Q N 3.082 122.895 119.800 0.022 0.000 2.030 12 Q HA -0.098 4.247 4.340 0.007 0.000 0.204 12 Q C -0.875 175.117 176.000 -0.012 0.000 0.986 12 Q CA 2.193 57.976 55.803 -0.033 0.000 0.843 12 Q CB -1.787 26.798 28.738 -0.255 0.000 0.904 12 Q HN 0.689 nan 8.270 nan 0.000 0.420 13 P HA -0.104 nan 4.420 nan 0.000 0.218 13 P C 1.469 178.768 177.300 -0.001 0.000 1.148 13 P CA 1.284 64.377 63.100 -0.011 0.000 0.822 13 P CB -0.393 31.296 31.700 -0.017 0.000 0.784 14 C N -0.313 118.981 119.300 -0.009 0.000 2.435 14 C HA 0.006 4.470 4.460 0.007 0.000 0.279 14 C C 2.889 177.880 174.990 0.002 0.000 1.321 14 C CA 0.471 59.486 59.018 -0.005 0.000 1.752 14 C CB -1.531 26.192 27.740 -0.029 0.000 1.959 14 C HN 0.269 nan 8.230 nan 0.000 0.500 15 R N 1.089 121.569 120.500 -0.033 0.000 2.115 15 R HA -0.051 4.294 4.340 0.007 0.000 0.230 15 R C 2.387 178.718 176.300 0.050 0.000 1.111 15 R CA 1.422 57.486 56.100 -0.061 0.000 0.976 15 R CB -0.420 29.761 30.300 -0.200 0.000 0.870 15 R HN 0.546 nan 8.270 nan 0.000 0.445 16 A N 0.850 123.706 122.820 0.061 0.000 1.858 16 A HA -0.109 4.215 4.320 0.007 0.000 0.216 16 A C 2.352 179.975 177.584 0.065 0.000 1.190 16 A CA 1.365 53.453 52.037 0.086 0.000 0.617 16 A CB -0.581 18.459 19.000 0.067 0.000 0.827 16 A HN 0.097 nan 8.150 nan 0.000 0.443 17 V N -1.398 118.534 119.914 0.030 0.000 2.407 17 V HA -0.273 3.851 4.120 0.007 0.000 0.248 17 V C 2.345 178.437 176.094 -0.002 0.000 1.055 17 V CA 2.104 64.403 62.300 -0.003 0.000 1.049 17 V CB -1.042 30.764 31.823 -0.028 0.000 0.662 17 V HN 0.694 nan 8.190 nan 0.000 0.455 18 Y N 0.562 120.804 120.300 -0.096 0.000 2.114 18 Y HA -0.211 4.344 4.550 0.007 0.000 0.284 18 Y C 2.291 178.163 175.900 -0.047 0.000 1.143 18 Y CA 1.870 59.911 58.100 -0.098 0.000 1.135 18 Y CB -0.162 38.262 38.460 -0.061 0.000 0.980 18 Y HN 0.152 nan 8.280 nan 0.000 0.499 19 I N -0.955 119.692 120.570 0.129 0.000 2.226 19 I HA -0.298 3.877 4.170 0.007 0.000 0.245 19 I C 2.225 178.319 176.117 -0.037 0.000 1.100 19 I CA 1.550 62.890 61.300 0.066 0.000 1.374 19 I CB -0.556 37.553 38.000 0.181 0.000 1.057 19 I HN 0.257 nan 8.210 nan 0.000 0.413 20 F N 1.857 121.682 119.950 -0.208 0.000 2.134 20 F HA -0.248 4.283 4.527 0.006 0.000 0.299 20 F C 2.471 178.058 175.800 -0.355 0.000 1.097 20 F CA 1.603 59.363 58.000 -0.400 0.000 1.264 20 F CB -0.246 38.481 39.000 -0.456 0.000 1.001 20 F HN -0.004 nan 8.300 nan 0.000 0.479 21 A N 0.320 122.988 122.820 -0.254 0.000 1.898 21 A HA -0.123 4.201 4.320 0.007 0.000 0.216 21 A C 2.244 179.678 177.584 -0.250 0.000 1.181 21 A CA 1.374 53.199 52.037 -0.353 0.000 0.620 21 A CB -0.478 18.178 19.000 -0.574 0.000 0.819 21 A HN 0.279 nan 8.150 nan 0.000 0.442 22 K N 0.097 120.355 120.400 -0.238 0.000 2.001 22 K HA -0.116 4.208 4.320 0.007 0.000 0.208 22 K C 1.962 178.472 176.600 -0.149 0.000 1.048 22 K CA 1.660 57.842 56.287 -0.176 0.000 0.932 22 K CB -0.468 31.857 32.500 -0.292 0.000 0.715 22 K HN 0.387 nan 8.250 nan 0.000 0.437 23 K N 1.768 122.076 120.400 -0.153 0.000 2.152 23 K HA -0.093 4.231 4.320 0.007 0.000 0.206 23 K C 1.261 177.785 176.600 -0.126 0.000 1.048 23 K CA 1.394 57.635 56.287 -0.077 0.000 0.933 23 K CB -0.103 32.405 32.500 0.014 0.000 0.721 23 K HN 0.099 nan 8.250 nan 0.000 0.447 24 N N 1.100 119.616 118.700 -0.308 0.000 2.270 24 N HA -0.021 4.723 4.740 0.007 0.000 0.198 24 N C -0.815 174.565 175.510 -0.217 0.000 1.117 24 N CA 0.606 53.466 53.050 -0.317 0.000 0.845 24 N CB 0.358 38.462 38.487 -0.638 0.000 0.980 24 N HN 0.175 nan 8.380 nan 0.000 0.486 25 D N 0.730 121.029 120.400 -0.168 0.000 2.723 25 D HA -0.183 4.462 4.640 0.007 0.000 0.236 25 D C -0.141 176.072 176.300 -0.145 0.000 1.138 25 D CA 0.636 54.564 54.000 -0.120 0.000 0.676 25 D CB -1.601 39.151 40.800 -0.080 0.000 1.069 25 D HN 0.419 nan 8.370 nan 0.000 0.430 26 I N 0.749 121.201 120.570 -0.196 0.000 2.371 26 I HA 0.180 4.354 4.170 0.007 0.000 0.290 26 I C -1.790 174.277 176.117 -0.084 0.000 1.028 26 I CA -1.703 59.413 61.300 -0.307 0.000 1.345 26 I CB 0.739 38.401 38.000 -0.563 0.000 1.407 26 I HN -0.289 nan 8.210 nan 0.000 0.501 27 P HA 0.259 nan 4.420 nan 0.000 0.276 27 P C -1.060 176.289 177.300 0.082 0.000 1.253 27 P CA 0.036 63.112 63.100 -0.040 0.000 0.766 27 P CB 0.207 31.895 31.700 -0.019 0.000 0.845 28 F N -0.781 119.114 119.950 -0.092 0.000 2.678 28 F HA 0.550 5.081 4.527 0.007 0.000 0.308 28 F C -1.050 174.718 175.800 -0.052 0.000 1.118 28 F CA -1.254 56.712 58.000 -0.057 0.000 0.959 28 F CB 1.512 40.474 39.000 -0.064 0.000 1.305 28 F HN 0.078 nan 8.300 nan 0.000 0.443 29 E N 2.390 122.603 120.200 0.020 0.000 2.197 29 E HA 0.442 4.796 4.350 0.007 0.000 0.281 29 E C -1.474 175.151 176.600 0.042 0.000 0.995 29 E CA -1.111 55.236 56.400 -0.089 0.000 0.808 29 E CB 2.457 32.127 29.700 -0.049 0.000 1.093 29 E HN 0.612 nan 8.360 nan 0.000 0.394 30 L N 3.509 124.713 121.223 -0.033 0.000 2.265 30 L HA 0.293 4.638 4.340 0.007 0.000 0.288 30 L C -0.804 176.055 176.870 -0.018 0.000 1.058 30 L CA -0.267 54.639 54.840 0.108 0.000 0.809 30 L CB 0.445 42.598 42.059 0.156 0.000 1.179 30 L HN 0.326 nan 8.230 nan 0.000 0.429 31 R N 5.166 125.610 120.500 -0.094 0.000 2.272 31 R HA 0.472 4.817 4.340 0.007 0.000 0.323 31 R C -1.009 175.280 176.300 -0.018 0.000 1.002 31 R CA -0.562 55.452 56.100 -0.143 0.000 0.900 31 R CB 0.391 30.394 30.300 -0.495 0.000 1.151 31 R HN 0.492 nan 8.270 nan 0.000 0.507 32 I N 2.591 123.167 120.570 0.011 0.000 2.452 32 I HA 0.088 4.262 4.170 0.007 0.000 0.287 32 I C 0.036 176.155 176.117 0.005 0.000 1.079 32 I CA -0.125 61.182 61.300 0.011 0.000 1.387 32 I CB 0.790 38.788 38.000 -0.003 0.000 1.404 32 I HN 0.167 nan 8.210 nan 0.000 0.522 33 V N 5.781 125.678 119.914 -0.028 0.000 2.370 33 V HA 0.234 4.358 4.120 0.007 0.000 0.279 33 V C -0.071 175.962 176.094 -0.102 0.000 1.029 33 V CA -0.633 61.598 62.300 -0.116 0.000 0.870 33 V CB 1.501 33.148 31.823 -0.294 0.000 0.984 33 V HN 0.610 nan 8.190 nan 0.000 0.451 34 D N 4.424 124.781 120.400 -0.071 0.000 2.380 34 D HA 0.292 4.936 4.640 0.007 0.000 0.230 34 D C 0.952 177.242 176.300 -0.016 0.000 1.154 34 D CA -0.130 53.843 54.000 -0.046 0.000 0.859 34 D CB 1.381 42.172 40.800 -0.014 0.000 1.045 34 D HN 0.413 nan 8.370 nan 0.000 0.495 35 L N 3.461 124.652 121.223 -0.053 0.000 2.056 35 L HA -0.146 4.198 4.340 0.007 0.000 0.207 35 L C 2.072 178.955 176.870 0.021 0.000 1.078 35 L CA 0.426 55.271 54.840 0.007 0.000 0.749 35 L CB -0.263 41.687 42.059 -0.182 0.000 0.901 35 L HN 0.420 nan 8.230 nan 0.000 0.433 36 I N 0.255 120.749 120.570 -0.126 0.000 2.248 36 I HA -0.287 3.887 4.170 0.007 0.000 0.248 36 I C 2.024 178.253 176.117 0.186 0.000 1.107 36 I CA 1.679 62.939 61.300 -0.067 0.000 1.373 36 I CB -0.390 37.478 38.000 -0.219 0.000 1.055 36 I HN 0.148 nan 8.210 nan 0.000 0.418 37 K N 0.064 120.522 120.400 0.096 0.000 2.410 37 K HA 0.319 4.643 4.320 0.007 0.000 0.200 37 K C 1.078 177.708 176.600 0.050 0.000 1.023 37 K CA 0.558 56.893 56.287 0.081 0.000 1.149 37 K CB 0.111 32.641 32.500 0.050 0.000 0.859 37 K HN 0.328 nan 8.250 nan 0.000 0.514 38 G N 2.639 111.481 108.800 0.070 0.000 2.283 38 G HA2 -0.360 3.604 3.960 0.007 0.000 0.280 38 G HA3 -0.360 3.604 3.960 0.007 0.000 0.280 38 G C 0.616 175.439 174.900 -0.129 0.000 1.029 38 G CA 0.854 45.930 45.100 -0.039 0.000 0.840 38 G HN 0.516 nan 8.290 nan 0.000 0.505 39 Q N -0.276 119.498 119.800 -0.044 0.000 2.291 39 Q HA -0.140 4.204 4.340 0.007 0.000 0.205 39 Q C 2.370 178.283 176.000 -0.145 0.000 0.970 39 Q CA 1.446 57.205 55.803 -0.074 0.000 0.876 39 Q CB -0.181 28.525 28.738 -0.053 0.000 0.935 39 Q HN 0.941 nan 8.270 nan 0.000 0.455 40 H N -0.672 118.265 119.070 -0.222 0.000 2.495 40 H HA -0.048 4.512 4.556 0.007 0.000 0.287 40 H C 1.314 176.651 175.328 0.014 0.000 1.033 40 H CA 0.665 56.525 56.048 -0.314 0.000 1.307 40 H CB -0.215 29.387 29.762 -0.268 0.000 1.401 40 H HN 0.315 nan 8.280 nan 0.000 0.555 41 L N 2.550 123.501 121.223 -0.453 0.000 2.629 41 L HA 0.091 4.436 4.340 0.007 0.000 0.230 41 L C 0.762 177.583 176.870 -0.081 0.000 1.151 41 L CA -0.221 54.463 54.840 -0.260 0.000 0.924 41 L CB -0.048 41.793 42.059 -0.364 0.000 1.137 41 L HN 0.178 nan 8.230 nan 0.000 0.457 42 S N -1.910 113.780 115.700 -0.017 0.000 2.593 42 S HA 0.071 4.545 4.470 0.007 0.000 0.269 42 S C 0.637 175.270 174.600 0.056 0.000 1.334 42 S CA -0.686 57.529 58.200 0.025 0.000 1.015 42 S CB 1.151 64.379 63.200 0.046 0.000 0.912 42 S HN 0.099 nan 8.310 nan 0.000 0.541 43 D N 0.935 121.354 120.400 0.032 0.000 2.347 43 D HA 0.150 4.794 4.640 0.007 0.000 0.215 43 D C 1.771 178.086 176.300 0.026 0.000 0.976 43 D CA 1.073 55.085 54.000 0.020 0.000 0.884 43 D CB -0.369 40.435 40.800 0.007 0.000 0.915 43 D HN 0.662 nan 8.370 nan 0.000 0.526 44 A N -0.334 122.520 122.820 0.056 0.000 1.997 44 A HA 0.030 4.354 4.320 0.007 0.000 0.212 44 A C 1.720 179.350 177.584 0.075 0.000 1.178 44 A CA 0.070 52.142 52.037 0.059 0.000 0.698 44 A CB -0.480 18.566 19.000 0.077 0.000 0.842 44 A HN 0.207 nan 8.150 nan 0.000 0.458 45 F N 0.649 120.578 119.950 -0.035 0.000 2.615 45 F HA 0.293 4.824 4.527 0.007 0.000 0.297 45 F C 2.074 177.820 175.800 -0.089 0.000 1.124 45 F CA 0.626 58.586 58.000 -0.066 0.000 1.451 45 F CB 0.072 39.054 39.000 -0.030 0.000 1.103 45 F HN 0.198 nan 8.300 nan 0.000 0.569 46 A N -0.349 122.436 122.820 -0.058 0.000 2.239 46 A HA -0.039 4.285 4.320 0.007 0.000 0.209 46 A C 1.911 179.385 177.584 -0.184 0.000 1.171 46 A CA 0.686 52.651 52.037 -0.121 0.000 0.768 46 A CB -0.391 18.587 19.000 -0.036 0.000 0.790 46 A HN 0.425 nan 8.150 nan 0.000 0.478 47 Q N -0.802 118.876 119.800 -0.203 0.000 2.259 47 Q HA 0.022 4.366 4.340 0.007 0.000 0.201 47 Q C 2.172 178.009 176.000 -0.271 0.000 0.938 47 Q CA 1.243 56.938 55.803 -0.181 0.000 0.872 47 Q CB -0.494 28.176 28.738 -0.113 0.000 0.971 47 Q HN 0.474 nan 8.270 nan 0.000 0.494 48 V N 1.617 121.263 119.914 -0.446 0.000 2.323 48 V HA -0.082 4.042 4.120 0.007 0.000 0.244 48 V C 0.833 176.577 176.094 -0.584 0.000 1.041 48 V CA 1.270 63.221 62.300 -0.581 0.000 1.025 48 V CB -0.243 31.008 31.823 -0.952 0.000 0.656 48 V HN 0.278 nan 8.190 nan 0.000 0.451 49 N N -0.446 117.827 118.700 -0.711 0.000 2.549 49 N HA 0.305 5.049 4.740 0.007 0.000 0.281 49 N C -2.491 172.817 175.510 -0.337 0.000 1.084 49 N CA -1.939 50.814 53.050 -0.495 0.000 0.862 49 N CB 2.060 40.238 38.487 -0.515 0.000 1.333 49 N HN -0.086 nan 8.380 nan 0.000 0.523 50 P HA -0.008 nan 4.420 nan 0.000 0.229 50 P C 0.815 178.066 177.300 -0.082 0.000 1.150 50 P CA 0.918 63.938 63.100 -0.133 0.000 0.765 50 P CB 0.314 31.949 31.700 -0.109 0.000 0.783 51 L N -1.549 119.628 121.223 -0.078 0.000 2.477 51 L HA 0.144 4.489 4.340 0.007 0.000 0.220 51 L C 0.616 177.514 176.870 0.047 0.000 1.106 51 L CA 0.140 54.967 54.840 -0.022 0.000 0.851 51 L CB -0.506 41.537 42.059 -0.028 0.000 0.994 51 L HN -0.109 nan 8.230 nan 0.000 0.462 52 K N 0.949 121.396 120.400 0.079 0.000 3.125 52 K HA -0.161 4.163 4.320 0.007 0.000 0.268 52 K C -0.454 176.386 176.600 0.399 0.000 1.078 52 K CA 0.717 57.190 56.287 0.310 0.000 0.775 52 K CB -1.325 31.316 32.500 0.234 0.000 1.253 52 K HN 0.336 nan 8.250 nan 0.000 0.486 53 K N 0.132 120.723 120.400 0.318 0.000 2.400 53 K HA 0.644 4.968 4.320 0.007 0.000 0.246 53 K C -0.163 176.572 176.600 0.224 0.000 0.995 53 K CA -0.932 55.463 56.287 0.180 0.000 0.840 53 K CB 2.451 34.988 32.500 0.061 0.000 1.293 53 K HN 0.051 nan 8.250 nan 0.000 0.445 54 V N -1.455 118.510 119.914 0.084 0.000 2.864 54 V HA 0.641 4.765 4.120 0.007 0.000 0.314 54 V C -2.575 173.539 176.094 0.033 0.000 1.073 54 V CA -2.285 60.071 62.300 0.092 0.000 0.956 54 V CB 1.340 33.178 31.823 0.025 0.000 1.023 54 V HN 0.666 nan 8.190 nan 0.000 0.435 55 P HA 0.652 nan 4.420 nan 0.000 0.276 55 P C -0.837 176.520 177.300 0.095 0.000 1.244 55 P CA -0.300 62.849 63.100 0.082 0.000 0.801 55 P CB 1.636 33.363 31.700 0.045 0.000 1.006 56 A N 2.244 125.161 122.820 0.162 0.000 2.381 56 A HA 0.594 4.918 4.320 0.007 0.000 0.299 56 A C -1.123 176.568 177.584 0.180 0.000 1.049 56 A CA -0.787 51.309 52.037 0.099 0.000 0.715 56 A CB 0.867 19.875 19.000 0.013 0.000 1.222 56 A HN 0.628 nan 8.150 nan 0.000 0.428 57 L N 1.990 123.239 121.223 0.043 0.000 2.325 57 L HA 0.815 5.159 4.340 0.007 0.000 0.278 57 L C -0.397 176.478 176.870 0.007 0.000 1.023 57 L CA -0.566 54.312 54.840 0.063 0.000 0.811 57 L CB 1.385 43.451 42.059 0.011 0.000 1.249 57 L HN 0.732 nan 8.230 nan 0.000 0.431 58 K N 3.196 123.673 120.400 0.128 0.000 2.565 58 K HA 0.294 4.618 4.320 0.007 0.000 0.249 58 K C -1.860 174.841 176.600 0.169 0.000 0.958 58 K CA -0.544 55.803 56.287 0.100 0.000 0.806 58 K CB 1.341 33.952 32.500 0.186 0.000 1.194 58 K HN 0.571 nan 8.250 nan 0.000 0.434 59 D N 3.777 124.294 120.400 0.194 0.000 2.378 59 D HA 0.368 5.013 4.640 0.007 0.000 0.265 59 D C 0.395 176.826 176.300 0.218 0.000 1.229 59 D CA 0.915 55.064 54.000 0.248 0.000 0.914 59 D CB 0.840 41.854 40.800 0.357 0.000 1.140 59 D HN 0.860 nan 8.370 nan 0.000 0.516 60 G N 4.186 113.077 108.800 0.153 0.000 2.514 60 G HA2 -0.308 3.657 3.960 0.007 0.000 0.265 60 G HA3 -0.308 3.657 3.960 0.007 0.000 0.265 60 G C 0.646 175.609 174.900 0.106 0.000 1.150 60 G CA 0.379 45.550 45.100 0.119 0.000 0.959 60 G HN 0.527 nan 8.290 nan 0.000 0.556 61 D N 0.158 120.621 120.400 0.105 0.000 2.349 61 D HA 0.276 4.920 4.640 0.007 0.000 0.224 61 D C 0.764 177.130 176.300 0.111 0.000 1.029 61 D CA 0.377 54.425 54.000 0.080 0.000 0.879 61 D CB -0.047 40.790 40.800 0.062 0.000 0.906 61 D HN 0.410 nan 8.370 nan 0.000 0.528 62 F N 1.757 121.696 119.950 -0.019 0.000 2.404 62 F HA 0.436 4.967 4.527 0.007 0.000 0.358 62 F C -0.509 175.247 175.800 -0.073 0.000 1.120 62 F CA -0.482 57.486 58.000 -0.055 0.000 1.144 62 F CB 1.049 40.010 39.000 -0.065 0.000 1.133 62 F HN -0.309 nan 8.300 nan 0.000 0.495 63 T N 7.571 121.718 114.554 -0.679 0.000 2.856 63 T HA 0.650 5.004 4.350 0.007 0.000 0.283 63 T C -1.518 172.630 174.700 -0.920 0.000 1.008 63 T CA -0.565 61.154 62.100 -0.634 0.000 0.997 63 T CB 1.620 70.278 68.868 -0.350 0.000 0.992 63 T HN 0.549 nan 8.240 nan 0.000 0.454 64 L N 3.100 123.893 121.223 -0.718 0.000 2.455 64 L HA 0.753 5.097 4.340 0.007 0.000 0.264 64 L C 0.012 176.714 176.870 -0.281 0.000 0.968 64 L CA -0.149 54.353 54.840 -0.564 0.000 0.827 64 L CB 2.222 43.892 42.059 -0.650 0.000 1.317 64 L HN 0.886 nan 8.230 nan 0.000 0.407 65 T N -0.155 114.283 114.554 -0.194 0.000 2.807 65 T HA 0.756 5.110 4.350 0.007 0.000 0.277 65 T C -1.056 173.603 174.700 -0.068 0.000 1.006 65 T CA -0.588 61.445 62.100 -0.112 0.000 1.006 65 T CB 1.474 70.280 68.868 -0.102 0.000 1.274 65 T HN 0.637 nan 8.240 nan 0.000 0.569 66 E N 0.335 120.515 120.200 -0.034 0.000 6.822 66 E HA -0.155 4.199 4.350 0.007 0.000 0.220 66 E C 1.101 177.704 176.600 0.004 0.000 1.203 66 E CA 0.730 57.129 56.400 -0.002 0.000 1.484 66 E CB -1.481 28.216 29.700 -0.004 0.000 0.945 66 E HN 0.985 nan 8.360 nan 0.000 0.289 67 S N 0.763 116.470 115.700 0.012 0.000 2.380 67 S HA -0.255 4.220 4.470 0.007 0.000 0.229 67 S C 1.780 176.368 174.600 -0.020 0.000 1.043 67 S CA 1.722 59.918 58.200 -0.007 0.000 1.038 67 S CB -0.208 62.988 63.200 -0.007 0.000 0.872 67 S HN 0.325 nan 8.310 nan 0.000 0.456 68 V N 2.642 122.567 119.914 0.018 0.000 2.343 68 V HA -0.125 3.999 4.120 0.007 0.000 0.247 68 V C 3.146 179.225 176.094 -0.025 0.000 1.051 68 V CA 1.736 64.041 62.300 0.008 0.000 1.036 68 V CB -1.566 30.319 31.823 0.103 0.000 0.654 68 V HN 0.708 nan 8.190 nan 0.000 0.451 69 A N -0.333 122.490 122.820 0.004 0.000 1.969 69 A HA -0.100 4.224 4.320 0.007 0.000 0.218 69 A C 2.174 179.778 177.584 0.033 0.000 1.169 69 A CA 1.559 53.605 52.037 0.015 0.000 0.635 69 A CB -0.462 18.549 19.000 0.018 0.000 0.810 69 A HN 0.514 nan 8.150 nan 0.000 0.445 70 I N -0.437 120.136 120.570 0.005 0.000 2.202 70 I HA -0.234 3.940 4.170 0.007 0.000 0.242 70 I C 2.352 178.463 176.117 -0.011 0.000 1.091 70 I CA 1.026 62.347 61.300 0.035 0.000 1.368 70 I CB -0.373 37.625 38.000 -0.002 0.000 1.058 70 I HN 0.283 nan 8.210 nan 0.000 0.410 71 L N 0.302 121.425 121.223 -0.167 0.000 2.017 71 L HA -0.229 4.115 4.340 0.007 0.000 0.208 71 L C 2.553 179.164 176.870 -0.432 0.000 1.073 71 L CA 1.411 55.984 54.840 -0.446 0.000 0.745 71 L CB -0.543 41.244 42.059 -0.454 0.000 0.894 71 L HN 0.263 nan 8.230 nan 0.000 0.432 72 L N -1.665 119.394 121.223 -0.273 0.000 2.093 72 L HA -0.256 4.088 4.340 0.007 0.000 0.208 72 L C 2.610 179.422 176.870 -0.097 0.000 1.085 72 L CA 1.313 55.980 54.840 -0.288 0.000 0.755 72 L CB -0.643 41.248 42.059 -0.279 0.000 0.904 72 L HN 0.229 nan 8.230 nan 0.000 0.435 73 Y N 0.817 121.064 120.300 -0.087 0.000 2.145 73 Y HA -0.227 4.327 4.550 0.007 0.000 0.286 73 Y C 2.378 178.311 175.900 0.055 0.000 1.145 73 Y CA 1.497 59.602 58.100 0.007 0.000 1.148 73 Y CB -0.074 38.444 38.460 0.097 0.000 0.981 73 Y HN -0.011 nan 8.280 nan 0.000 0.507 74 L N -0.736 120.543 121.223 0.093 0.000 2.191 74 L HA -0.209 4.135 4.340 0.007 0.000 0.212 74 L C 2.175 179.193 176.870 0.247 0.000 1.103 74 L CA 1.625 56.604 54.840 0.232 0.000 0.769 74 L CB -0.763 41.517 42.059 0.368 0.000 0.908 74 L HN 0.213 nan 8.230 nan 0.000 0.438 75 T N -0.789 113.823 114.554 0.096 0.000 2.995 75 T HA -0.085 4.269 4.350 0.007 0.000 0.269 75 T C 1.972 176.712 174.700 0.068 0.000 1.091 75 T CA 1.045 63.233 62.100 0.148 0.000 1.128 75 T CB -0.006 68.882 68.868 0.033 0.000 0.891 75 T HN 0.353 nan 8.240 nan 0.000 0.492 76 R N 0.190 120.656 120.500 -0.056 0.000 2.142 76 R HA 0.236 4.580 4.340 0.007 0.000 0.204 76 R C 2.320 178.480 176.300 -0.232 0.000 1.059 76 R CA 0.355 56.391 56.100 -0.107 0.000 1.055 76 R CB -0.077 30.154 30.300 -0.114 0.000 0.976 76 R HN 0.045 nan 8.270 nan 0.000 0.483 77 K N 0.282 120.416 120.400 -0.444 0.000 2.148 77 K HA -0.100 4.224 4.320 0.007 0.000 0.204 77 K C 0.599 176.749 176.600 -0.749 0.000 1.050 77 K CA 1.563 57.436 56.287 -0.691 0.000 0.942 77 K CB 0.083 31.946 32.500 -1.061 0.000 0.724 77 K HN 0.217 nan 8.250 nan 0.000 0.446 78 Y N 0.053 120.286 120.300 -0.111 0.000 2.500 78 Y HA 0.302 4.856 4.550 0.007 0.000 0.246 78 Y C -0.660 175.215 175.900 -0.042 0.000 1.146 78 Y CA -0.820 57.243 58.100 -0.062 0.000 1.230 78 Y CB 0.495 38.923 38.460 -0.053 0.000 1.214 78 Y HN -0.205 nan 8.280 nan 0.000 0.526 79 K N 0.463 120.895 120.400 0.054 0.000 5.464 79 K HA -0.135 4.189 4.320 0.007 0.000 0.546 79 K C -0.525 176.115 176.600 0.066 0.000 1.400 79 K CA 0.762 57.079 56.287 0.051 0.000 1.316 79 K CB -1.403 31.107 32.500 0.017 0.000 1.861 79 K HN 0.228 nan 8.250 nan 0.000 0.307 80 V N -0.310 119.658 119.914 0.089 0.000 3.177 80 V HA 0.812 4.936 4.120 0.007 0.000 0.319 80 V C -1.822 174.307 176.094 0.058 0.000 1.125 80 V CA -2.509 59.835 62.300 0.073 0.000 1.029 80 V CB 1.342 33.212 31.823 0.078 0.000 1.119 80 V HN 0.455 nan 8.190 nan 0.000 0.452 81 P HA 0.035 nan 4.420 nan 0.000 0.264 81 P C 0.289 177.399 177.300 -0.318 0.000 1.173 81 P CA 0.671 63.594 63.100 -0.296 0.000 0.761 81 P CB 0.251 31.492 31.700 -0.764 0.000 0.794 82 D N 2.128 122.385 120.400 -0.239 0.000 2.158 82 D HA -0.244 4.400 4.640 0.007 0.000 0.197 82 D C 1.581 177.820 176.300 -0.101 0.000 0.995 82 D CA 1.460 55.396 54.000 -0.106 0.000 0.846 82 D CB -0.396 40.367 40.800 -0.061 0.000 0.941 82 D HN 0.572 nan 8.370 nan 0.000 0.456 83 Y N -1.635 118.587 120.300 -0.129 0.000 2.298 83 Y HA -0.123 4.431 4.550 0.007 0.000 0.287 83 Y C 1.837 177.660 175.900 -0.129 0.000 1.164 83 Y CA 0.659 58.635 58.100 -0.207 0.000 1.229 83 Y CB -1.499 36.723 38.460 -0.397 0.000 0.977 83 Y HN 0.098 nan 8.280 nan 0.000 0.538 84 W N -0.589 120.766 121.300 0.092 0.000 2.353 84 W HA -0.159 4.505 4.660 0.006 0.000 0.319 84 W C 0.645 177.340 176.519 0.294 0.000 1.207 84 W CA 1.490 58.981 57.345 0.243 0.000 1.291 84 W CB -0.439 29.191 29.460 0.284 0.000 1.159 84 W HN 0.063 nan 8.180 nan 0.000 0.478 85 Y N 0.740 121.224 120.300 0.306 0.000 2.628 85 Y HA 0.389 4.943 4.550 0.007 0.000 0.354 85 Y C -2.577 173.400 175.900 0.129 0.000 1.061 85 Y CA -3.662 54.554 58.100 0.194 0.000 1.251 85 Y CB 0.270 38.828 38.460 0.164 0.000 1.098 85 Y HN -0.342 nan 8.280 nan 0.000 0.626 86 P HA 0.019 nan 4.420 nan 0.000 0.264 86 P C 0.425 177.666 177.300 -0.099 0.000 1.183 86 P CA 0.553 63.642 63.100 -0.018 0.000 0.763 86 P CB 0.854 32.554 31.700 0.000 0.000 0.807 87 Q N 1.022 120.794 119.800 -0.046 0.000 2.167 87 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 87 Q C 0.426 176.394 176.000 -0.054 0.000 0.970 87 Q CA 0.809 56.583 55.803 -0.048 0.000 0.855 87 Q CB -0.238 28.491 28.738 -0.016 0.000 0.911 87 Q HN 0.589 nan 8.270 nan 0.000 0.438 88 D N 0.354 120.731 120.400 -0.038 0.000 2.472 88 D HA -0.088 4.556 4.640 0.007 0.000 0.248 88 D C 0.854 177.127 176.300 -0.044 0.000 1.174 88 D CA -0.168 53.816 54.000 -0.026 0.000 0.883 88 D CB 0.701 41.497 40.800 -0.007 0.000 1.149 88 D HN -0.054 nan 8.370 nan 0.000 0.488 89 L N 4.074 125.278 121.223 -0.033 0.000 1.997 89 L HA -0.292 4.052 4.340 0.007 0.000 0.216 89 L C 1.920 178.775 176.870 -0.024 0.000 1.074 89 L CA 1.948 56.769 54.840 -0.032 0.000 0.763 89 L CB -0.569 41.482 42.059 -0.012 0.000 0.890 89 L HN 0.663 nan 8.230 nan 0.000 0.434 90 Q N -1.204 118.591 119.800 -0.007 0.000 2.123 90 Q HA -0.080 4.264 4.340 0.007 0.000 0.199 90 Q C 2.231 178.239 176.000 0.014 0.000 0.966 90 Q CA 1.280 57.087 55.803 0.007 0.000 0.845 90 Q CB -0.298 28.447 28.738 0.012 0.000 0.907 90 Q HN 0.711 nan 8.270 nan 0.000 0.439 91 A N 1.332 124.156 122.820 0.008 0.000 1.930 91 A HA -0.184 4.141 4.320 0.007 0.000 0.217 91 A C 2.025 179.613 177.584 0.007 0.000 1.175 91 A CA 1.332 53.384 52.037 0.024 0.000 0.627 91 A CB -0.401 18.615 19.000 0.028 0.000 0.815 91 A HN 0.212 nan 8.150 nan 0.000 0.443 92 R N -0.348 120.108 120.500 -0.073 0.000 2.092 92 R HA -0.024 4.320 4.340 0.007 0.000 0.231 92 R C 2.208 178.471 176.300 -0.061 0.000 1.119 92 R CA 1.303 57.279 56.100 -0.205 0.000 0.970 92 R CB -0.368 29.692 30.300 -0.399 0.000 0.864 92 R HN 0.405 nan 8.270 nan 0.000 0.440 93 A N 1.099 123.920 122.820 0.002 0.000 1.933 93 A HA -0.132 4.192 4.320 0.007 0.000 0.218 93 A C 2.108 179.768 177.584 0.128 0.000 1.175 93 A CA 1.215 53.293 52.037 0.069 0.000 0.628 93 A CB -0.394 18.637 19.000 0.053 0.000 0.814 93 A HN 0.342 nan 8.150 nan 0.000 0.444 94 R N -0.650 119.925 120.500 0.124 0.000 2.096 94 R HA -0.077 4.267 4.340 0.007 0.000 0.235 94 R C 2.007 178.467 176.300 0.268 0.000 1.127 94 R CA 1.405 57.616 56.100 0.185 0.000 0.968 94 R CB -0.506 29.886 30.300 0.152 0.000 0.861 94 R HN 0.423 nan 8.270 nan 0.000 0.440 95 V N 1.491 121.554 119.914 0.247 0.000 2.307 95 V HA -0.232 3.892 4.120 0.007 0.000 0.245 95 V C 1.669 177.981 176.094 0.365 0.000 1.045 95 V CA 1.880 64.376 62.300 0.327 0.000 1.024 95 V CB -0.419 31.628 31.823 0.373 0.000 0.651 95 V HN 0.250 nan 8.190 nan 0.000 0.449 96 D N -0.281 120.322 120.400 0.339 0.000 2.123 96 D HA -0.205 4.439 4.640 0.007 0.000 0.196 96 D C 2.152 178.616 176.300 0.272 0.000 0.992 96 D CA 1.550 55.733 54.000 0.306 0.000 0.833 96 D CB -0.147 40.813 40.800 0.266 0.000 0.954 96 D HN 0.606 nan 8.370 nan 0.000 0.455 97 E N -0.483 119.885 120.200 0.279 0.000 2.051 97 E HA -0.227 4.127 4.350 0.007 0.000 0.192 97 E C 2.128 178.963 176.600 0.391 0.000 0.991 97 E CA 0.772 57.357 56.400 0.310 0.000 0.799 97 E CB -0.136 29.740 29.700 0.293 0.000 0.748 97 E HN 0.319 nan 8.360 nan 0.000 0.449 98 Y N 1.035 121.513 120.300 0.298 0.000 2.163 98 Y HA -0.132 4.422 4.550 0.007 0.000 0.288 98 Y C 1.983 177.962 175.900 0.131 0.000 1.136 98 Y CA 1.486 59.637 58.100 0.085 0.000 1.147 98 Y CB -0.176 38.207 38.460 -0.129 0.000 0.987 98 Y HN 0.017 nan 8.280 nan 0.000 0.509 99 L N -0.310 121.024 121.223 0.184 0.000 2.127 99 L HA -0.225 4.119 4.340 0.007 0.000 0.211 99 L C 2.632 179.514 176.870 0.020 0.000 1.089 99 L CA 1.143 56.027 54.840 0.073 0.000 0.757 99 L CB -0.831 41.334 42.059 0.177 0.000 0.899 99 L HN 0.379 nan 8.230 nan 0.000 0.434 100 A N -0.966 121.956 122.820 0.169 0.000 1.903 100 A HA -0.204 4.120 4.320 0.007 0.000 0.213 100 A C 1.960 179.693 177.584 0.249 0.000 1.185 100 A CA 0.663 52.870 52.037 0.283 0.000 0.628 100 A CB -0.788 18.346 19.000 0.223 0.000 0.830 100 A HN 0.563 nan 8.150 nan 0.000 0.446 101 W N 1.879 123.156 121.300 -0.038 0.000 2.355 101 W HA -0.297 4.367 4.660 0.006 0.000 0.309 101 W C 2.338 178.734 176.519 -0.204 0.000 1.206 101 W CA 2.490 59.795 57.345 -0.066 0.000 1.284 101 W CB -0.191 29.290 29.460 0.035 0.000 1.145 101 W HN 0.525 nan 8.180 nan 0.000 0.502 102 Q N -0.673 118.895 119.800 -0.385 0.000 2.234 102 Q HA -0.286 4.058 4.340 0.007 0.000 0.206 102 Q C 1.877 177.590 176.000 -0.478 0.000 0.980 102 Q CA 2.275 57.708 55.803 -0.617 0.000 0.869 102 Q CB -1.561 26.798 28.738 -0.633 0.000 0.912 102 Q HN 0.463 nan 8.270 nan 0.000 0.436 103 H N 0.778 119.679 119.070 -0.281 0.000 2.289 103 H HA -0.106 4.454 4.556 0.007 0.000 0.296 103 H C 1.590 176.784 175.328 -0.223 0.000 1.091 103 H CA 2.287 58.216 56.048 -0.197 0.000 1.274 103 H CB -0.398 29.285 29.762 -0.132 0.000 1.364 103 H HN 0.675 nan 8.280 nan 0.000 0.490 104 T N -1.808 112.661 114.554 -0.142 0.000 3.122 104 T HA 0.081 4.435 4.350 0.007 0.000 0.250 104 T C 1.428 175.954 174.700 -0.289 0.000 1.067 104 T CA 0.639 62.632 62.100 -0.180 0.000 0.966 104 T CB 0.037 68.819 68.868 -0.143 0.000 1.002 104 T HN 0.510 nan 8.240 nan 0.000 0.542 105 T N -0.438 113.835 114.554 -0.469 0.000 3.364 105 T HA 0.302 4.656 4.350 0.007 0.000 0.179 105 T C 1.392 175.862 174.700 -0.383 0.000 0.939 105 T CA -0.050 61.719 62.100 -0.550 0.000 1.094 105 T CB -0.665 67.498 68.868 -1.175 0.000 1.532 105 T HN 0.047 nan 8.240 nan 0.000 0.346 106 L N 1.639 122.576 121.223 -0.476 0.000 2.131 106 L HA 0.274 4.618 4.340 0.007 0.000 0.210 106 L C 2.846 179.660 176.870 -0.092 0.000 1.092 106 L CA 1.691 56.446 54.840 -0.141 0.000 0.759 106 L CB -0.776 41.318 42.059 0.059 0.000 0.903 106 L HN 0.405 nan 8.230 nan 0.000 0.435 107 R N -0.626 119.780 120.500 -0.156 0.000 2.073 107 R HA -0.198 4.146 4.340 0.007 0.000 0.234 107 R C 2.545 178.794 176.300 -0.085 0.000 1.134 107 R CA 1.716 57.747 56.100 -0.115 0.000 0.952 107 R CB -0.267 29.950 30.300 -0.139 0.000 0.850 107 R HN 0.348 nan 8.270 nan 0.000 0.433 108 R N -0.168 120.277 120.500 -0.092 0.000 2.075 108 R HA -0.053 4.291 4.340 0.007 0.000 0.232 108 R C 2.135 178.434 176.300 -0.001 0.000 1.126 108 R CA 1.906 57.976 56.100 -0.049 0.000 0.963 108 R CB -0.137 30.125 30.300 -0.064 0.000 0.858 108 R HN 0.161 nan 8.270 nan 0.000 0.435 109 S N -0.068 115.628 115.700 -0.007 0.000 2.368 109 S HA -0.144 4.330 4.470 0.007 0.000 0.224 109 S C 2.069 176.715 174.600 0.077 0.000 1.029 109 S CA 1.258 59.483 58.200 0.043 0.000 0.988 109 S CB -0.228 62.993 63.200 0.034 0.000 0.838 109 S HN 0.491 nan 8.310 nan 0.000 0.462 110 C N 0.885 120.221 119.300 0.060 0.000 2.440 110 C HA 0.080 4.544 4.460 0.007 0.000 0.278 110 C C 2.473 177.548 174.990 0.143 0.000 1.295 110 C CA 0.232 59.309 59.018 0.098 0.000 1.738 110 C CB -1.264 26.521 27.740 0.075 0.000 1.987 110 C HN 0.501 nan 8.230 nan 0.000 0.492 111 L N 1.195 122.474 121.223 0.093 0.000 2.044 111 L HA -0.023 4.322 4.340 0.007 0.000 0.205 111 L C 2.639 179.689 176.870 0.300 0.000 1.075 111 L CA 1.769 56.723 54.840 0.189 0.000 0.747 111 L CB -0.650 41.454 42.059 0.075 0.000 0.903 111 L HN 0.210 nan 8.230 nan 0.000 0.435 112 R N -0.659 119.951 120.500 0.183 0.000 2.115 112 R HA -0.062 4.282 4.340 0.007 0.000 0.230 112 R C 2.226 178.655 176.300 0.214 0.000 1.111 112 R CA 1.043 57.240 56.100 0.163 0.000 0.976 112 R CB -0.566 29.841 30.300 0.177 0.000 0.870 112 R HN 0.505 nan 8.270 nan 0.000 0.445 113 A N 1.442 124.387 122.820 0.209 0.000 1.858 113 A HA -0.172 4.152 4.320 0.007 0.000 0.216 113 A C 2.080 179.758 177.584 0.156 0.000 1.190 113 A CA 1.120 53.272 52.037 0.191 0.000 0.617 113 A CB -0.549 18.539 19.000 0.147 0.000 0.827 113 A HN 0.240 nan 8.150 nan 0.000 0.443 114 L N -1.380 119.919 121.223 0.128 0.000 2.012 114 L HA -0.160 4.184 4.340 0.007 0.000 0.210 114 L C 2.211 178.992 176.870 -0.149 0.000 1.073 114 L CA 2.066 56.881 54.840 -0.041 0.000 0.748 114 L CB -0.836 41.156 42.059 -0.112 0.000 0.891 114 L HN 0.590 nan 8.230 nan 0.000 0.431 115 W N -0.633 120.643 121.300 -0.040 0.000 2.379 115 W HA -0.118 4.547 4.660 0.008 0.000 0.307 115 W C 2.715 179.351 176.519 0.195 0.000 1.200 115 W CA 1.849 59.127 57.345 -0.113 0.000 1.297 115 W CB -0.661 28.614 29.460 -0.308 0.000 1.140 115 W HN 0.298 nan 8.180 nan 0.000 0.507 116 H N -0.925 118.454 119.070 0.516 0.000 2.462 116 H HA -0.055 4.504 4.556 0.006 0.000 0.292 116 H C 2.119 177.587 175.328 0.234 0.000 1.049 116 H CA 1.107 57.385 56.048 0.383 0.000 1.334 116 H CB 0.125 30.027 29.762 0.232 0.000 1.404 116 H HN -0.164 nan 8.280 nan 0.000 0.544 117 K N 0.384 120.939 120.400 0.259 0.000 2.242 117 K HA 0.052 4.377 4.320 0.007 0.000 0.200 117 K C 1.317 177.980 176.600 0.104 0.000 1.050 117 K CA 0.594 56.975 56.287 0.157 0.000 0.981 117 K CB 0.569 33.136 32.500 0.113 0.000 0.795 117 K HN 0.191 nan 8.250 nan 0.000 0.477 118 V N -0.129 119.817 119.914 0.053 0.000 3.442 118 V HA -0.026 4.098 4.120 0.007 0.000 0.205 118 V C 2.091 178.158 176.094 -0.044 0.000 1.320 118 V CA 0.052 62.350 62.300 -0.003 0.000 1.306 118 V CB -0.241 31.544 31.823 -0.063 0.000 1.267 118 V HN -0.015 nan 8.190 nan 0.000 0.538 119 M N -0.065 119.370 119.600 -0.276 0.000 2.089 119 M HA -0.202 4.282 4.480 0.007 0.000 0.257 119 M C 2.162 178.429 176.300 -0.056 0.000 1.071 119 M CA 2.173 57.186 55.300 -0.479 0.000 1.096 119 M CB -1.229 30.385 32.600 -1.644 0.000 1.330 119 M HN 0.333 nan 8.290 nan 0.000 0.403 120 F N 0.419 120.479 119.950 0.183 0.000 2.031 120 F HA -0.155 4.376 4.527 0.006 0.000 0.295 120 F C -0.124 175.775 175.800 0.166 0.000 1.133 120 F CA 1.743 59.903 58.000 0.266 0.000 1.188 120 F CB -2.263 36.903 39.000 0.276 0.000 0.974 120 F HN 0.144 nan 8.300 nan 0.000 0.473 121 P HA -0.133 nan 4.420 nan 0.000 0.215 121 P C 1.724 179.115 177.300 0.152 0.000 1.157 121 P CA 1.743 64.963 63.100 0.199 0.000 0.868 121 P CB -0.186 31.606 31.700 0.154 0.000 0.788 122 V N -0.322 119.676 119.914 0.141 0.000 2.278 122 V HA -0.160 3.964 4.120 0.007 0.000 0.231 122 V C 2.473 178.661 176.094 0.157 0.000 1.048 122 V CA 1.559 63.935 62.300 0.127 0.000 1.015 122 V CB -1.681 30.211 31.823 0.116 0.000 0.652 122 V HN -0.092 nan 8.190 nan 0.000 0.466 123 F N -0.063 119.895 119.950 0.013 0.000 2.250 123 F HA -0.122 4.408 4.527 0.006 0.000 0.301 123 F C 1.735 177.560 175.800 0.043 0.000 1.077 123 F CA 1.663 59.662 58.000 -0.001 0.000 1.348 123 F CB 0.051 38.979 39.000 -0.119 0.000 1.040 123 F HN 0.025 nan 8.300 nan 0.000 0.509 124 L N -0.941 120.342 121.223 0.101 0.000 2.858 124 L HA 0.328 4.672 4.340 0.007 0.000 0.251 124 L C 1.319 178.250 176.870 0.102 0.000 1.149 124 L CA 0.332 55.214 54.840 0.069 0.000 0.955 124 L CB -0.204 42.016 42.059 0.267 0.000 1.289 124 L HN 0.154 nan 8.230 nan 0.000 0.542 125 G N 1.490 110.352 108.800 0.104 0.000 2.366 125 G HA2 -0.241 3.724 3.960 0.007 0.000 0.299 125 G HA3 -0.241 3.724 3.960 0.007 0.000 0.299 125 G C -0.048 174.924 174.900 0.119 0.000 1.020 125 G CA 0.219 45.373 45.100 0.090 0.000 1.026 125 G HN 0.335 nan 8.290 nan 0.000 0.512 126 E N 0.699 121.014 120.200 0.192 0.000 2.186 126 E HA 0.291 4.645 4.350 0.007 0.000 0.255 126 E C -2.260 174.422 176.600 0.136 0.000 0.881 126 E CA -1.798 54.705 56.400 0.172 0.000 0.752 126 E CB 2.286 32.153 29.700 0.278 0.000 1.176 126 E HN 0.290 nan 8.360 nan 0.000 0.421 127 P HA 0.094 nan 4.420 nan 0.000 0.271 127 P C -0.247 177.064 177.300 0.019 0.000 1.218 127 P CA -0.288 62.845 63.100 0.055 0.000 0.780 127 P CB 1.004 32.723 31.700 0.032 0.000 0.901 128 V N 2.449 122.386 119.914 0.038 0.000 2.443 128 V HA 0.151 4.275 4.120 0.007 0.000 0.293 128 V C 0.642 176.734 176.094 -0.002 0.000 1.021 128 V CA -0.664 61.642 62.300 0.009 0.000 0.848 128 V CB 1.308 33.188 31.823 0.094 0.000 0.998 128 V HN 0.732 nan 8.190 nan 0.000 0.424 129 S N 5.222 120.900 115.700 -0.036 0.000 2.573 129 S HA 0.085 4.559 4.470 0.007 0.000 0.297 129 S C -1.562 173.021 174.600 -0.028 0.000 1.280 129 S CA -0.389 57.792 58.200 -0.032 0.000 1.061 129 S CB 0.473 63.646 63.200 -0.045 0.000 0.812 129 S HN 0.591 nan 8.310 nan 0.000 0.500 130 P HA -0.139 nan 4.420 nan 0.000 0.220 130 P C 1.203 178.494 177.300 -0.015 0.000 1.144 130 P CA 1.311 64.409 63.100 -0.003 0.000 0.800 130 P CB 0.017 31.718 31.700 0.002 0.000 0.772 131 Q N -1.967 117.814 119.800 -0.031 0.000 2.269 131 Q HA -0.012 4.332 4.340 0.007 0.000 0.201 131 Q C 1.826 177.784 176.000 -0.069 0.000 0.946 131 Q CA 1.178 56.958 55.803 -0.038 0.000 0.877 131 Q CB -0.503 28.214 28.738 -0.034 0.000 0.963 131 Q HN 0.239 nan 8.270 nan 0.000 0.472 132 T N 1.636 116.123 114.554 -0.112 0.000 2.777 132 T HA -0.105 4.249 4.350 0.007 0.000 0.266 132 T C 1.725 176.286 174.700 -0.232 0.000 1.040 132 T CA 0.767 62.731 62.100 -0.226 0.000 1.141 132 T CB -0.123 68.552 68.868 -0.322 0.000 0.868 132 T HN 0.098 nan 8.240 nan 0.000 0.444 133 L N 1.522 122.682 121.223 -0.105 0.000 2.056 133 L HA 0.211 4.555 4.340 0.007 0.000 0.207 133 L C 2.550 179.428 176.870 0.014 0.000 1.078 133 L CA 1.658 56.499 54.840 0.002 0.000 0.749 133 L CB -1.044 41.047 42.059 0.054 0.000 0.901 133 L HN 0.202 nan 8.230 nan 0.000 0.433 134 A N -0.538 122.279 122.820 -0.005 0.000 1.930 134 A HA -0.032 4.292 4.320 0.007 0.000 0.217 134 A C 2.430 180.017 177.584 0.005 0.000 1.175 134 A CA 1.593 53.634 52.037 0.006 0.000 0.627 134 A CB -1.019 17.982 19.000 0.001 0.000 0.815 134 A HN 0.557 nan 8.150 nan 0.000 0.443 135 A N -1.005 121.805 122.820 -0.017 0.000 1.873 135 A HA -0.059 4.265 4.320 0.007 0.000 0.215 135 A C 2.309 179.903 177.584 0.017 0.000 1.186 135 A CA 2.210 54.240 52.037 -0.011 0.000 0.616 135 A CB -1.233 17.745 19.000 -0.037 0.000 0.823 135 A HN 0.401 nan 8.150 nan 0.000 0.442 136 T N 0.562 115.132 114.554 0.027 0.000 2.746 136 T HA -0.065 4.289 4.350 0.007 0.000 0.267 136 T C 1.751 176.509 174.700 0.096 0.000 1.039 136 T CA 1.473 63.636 62.100 0.104 0.000 1.142 136 T CB -0.355 68.652 68.868 0.231 0.000 0.866 136 T HN 0.354 nan 8.240 nan 0.000 0.444 137 L N 0.501 121.771 121.223 0.077 0.000 2.217 137 L HA 0.050 4.394 4.340 0.007 0.000 0.211 137 L C 2.946 179.845 176.870 0.049 0.000 1.107 137 L CA 0.740 55.619 54.840 0.066 0.000 0.783 137 L CB -0.592 41.502 42.059 0.058 0.000 0.919 137 L HN 0.236 nan 8.230 nan 0.000 0.442 138 A N 0.185 123.030 122.820 0.041 0.000 1.872 138 A HA -0.213 4.111 4.320 0.007 0.000 0.214 138 A C 2.206 179.814 177.584 0.041 0.000 1.187 138 A CA 1.609 53.667 52.037 0.035 0.000 0.614 138 A CB -0.351 18.665 19.000 0.026 0.000 0.826 138 A HN 0.332 nan 8.150 nan 0.000 0.442 139 E N -0.161 120.066 120.200 0.045 0.000 2.150 139 E HA -0.158 4.197 4.350 0.007 0.000 0.193 139 E C 1.740 178.374 176.600 0.056 0.000 0.985 139 E CA 1.117 57.547 56.400 0.048 0.000 0.814 139 E CB -0.413 29.315 29.700 0.046 0.000 0.752 139 E HN 0.399 nan 8.360 nan 0.000 0.466 140 L N 0.966 122.225 121.223 0.060 0.000 1.989 140 L HA -0.191 4.153 4.340 0.007 0.000 0.211 140 L C 1.529 178.433 176.870 0.057 0.000 1.071 140 L CA 2.358 57.234 54.840 0.060 0.000 0.749 140 L CB -0.896 41.199 42.059 0.060 0.000 0.890 140 L HN 0.074 nan 8.230 nan 0.000 0.431 141 D N -0.829 119.599 120.400 0.046 0.000 2.123 141 D HA -0.173 4.471 4.640 0.007 0.000 0.196 141 D C 2.342 178.677 176.300 0.058 0.000 0.992 141 D CA 1.599 55.623 54.000 0.040 0.000 0.833 141 D CB -0.335 40.483 40.800 0.031 0.000 0.954 141 D HN 0.277 nan 8.370 nan 0.000 0.455 142 V N 0.980 120.933 119.914 0.065 0.000 2.282 142 V HA -0.284 3.841 4.120 0.007 0.000 0.249 142 V C 2.689 178.860 176.094 0.129 0.000 1.057 142 V CA 2.323 64.672 62.300 0.082 0.000 1.032 142 V CB -1.175 30.693 31.823 0.075 0.000 0.645 142 V HN 0.424 nan 8.190 nan 0.000 0.447 143 T N -1.809 112.831 114.554 0.145 0.000 2.904 143 T HA -0.045 4.309 4.350 0.007 0.000 0.267 143 T C 1.823 176.669 174.700 0.244 0.000 1.059 143 T CA 1.130 63.378 62.100 0.247 0.000 1.137 143 T CB -0.398 68.577 68.868 0.178 0.000 0.879 143 T HN 0.380 nan 8.240 nan 0.000 0.467 144 L N 0.386 121.687 121.223 0.130 0.000 2.201 144 L HA -0.008 4.336 4.340 0.007 0.000 0.212 144 L C 3.055 179.959 176.870 0.057 0.000 1.105 144 L CA 1.150 56.033 54.840 0.071 0.000 0.775 144 L CB -0.542 41.523 42.059 0.010 0.000 0.913 144 L HN 0.306 nan 8.230 nan 0.000 0.440 145 Q N 0.733 120.575 119.800 0.070 0.000 2.049 145 Q HA -0.125 4.219 4.340 0.007 0.000 0.198 145 Q C 2.170 178.202 176.000 0.053 0.000 0.971 145 Q CA 1.578 57.409 55.803 0.047 0.000 0.833 145 Q CB -0.264 28.502 28.738 0.046 0.000 0.896 145 Q HN 0.425 nan 8.270 nan 0.000 0.434 146 L N 0.042 121.333 121.223 0.114 0.000 2.131 146 L HA -0.158 4.186 4.340 0.007 0.000 0.210 146 L C 2.214 179.120 176.870 0.061 0.000 1.092 146 L CA 0.583 55.486 54.840 0.105 0.000 0.759 146 L CB -0.554 41.676 42.059 0.284 0.000 0.903 146 L HN 0.298 nan 8.230 nan 0.000 0.435 147 L N -0.123 121.170 121.223 0.118 0.000 2.083 147 L HA -0.199 4.145 4.340 0.007 0.000 0.209 147 L C 2.336 179.207 176.870 0.002 0.000 1.083 147 L CA 1.802 56.692 54.840 0.083 0.000 0.752 147 L CB -0.350 41.734 42.059 0.041 0.000 0.899 147 L HN 0.251 nan 8.230 nan 0.000 0.433 148 E N -1.140 119.038 120.200 -0.037 0.000 2.075 148 E HA -0.119 4.236 4.350 0.007 0.000 0.190 148 E C 1.650 178.205 176.600 -0.074 0.000 0.969 148 E CA 0.928 57.283 56.400 -0.074 0.000 0.815 148 E CB -0.099 29.567 29.700 -0.057 0.000 0.776 148 E HN 0.472 nan 8.360 nan 0.000 0.457 149 D N 0.900 121.259 120.400 -0.068 0.000 2.144 149 D HA -0.129 4.515 4.640 0.007 0.000 0.200 149 D C 1.882 178.081 176.300 -0.168 0.000 0.978 149 D CA 1.191 55.135 54.000 -0.094 0.000 0.833 149 D CB 0.058 40.816 40.800 -0.069 0.000 0.961 149 D HN -0.053 nan 8.370 nan 0.000 0.470 150 K N -0.717 119.526 120.400 -0.262 0.000 2.276 150 K HA 0.095 4.420 4.320 0.007 0.000 0.198 150 K C 1.350 177.517 176.600 -0.723 0.000 1.052 150 K CA 0.626 56.580 56.287 -0.556 0.000 0.984 150 K CB 0.010 32.001 32.500 -0.848 0.000 0.836 150 K HN 0.054 nan 8.250 nan 0.000 0.490 151 F N -0.810 119.007 119.950 -0.221 0.000 2.485 151 F HA 0.186 4.717 4.527 0.006 0.000 0.274 151 F C 1.731 177.430 175.800 -0.169 0.000 0.963 151 F CA -0.124 57.768 58.000 -0.181 0.000 1.169 151 F CB -0.856 38.029 39.000 -0.191 0.000 1.145 151 F HN -0.108 nan 8.300 nan 0.000 0.682 152 L N 0.277 121.481 121.223 -0.031 0.000 1.948 152 L HA -0.135 4.209 4.340 0.007 0.000 0.212 152 L C 1.280 178.099 176.870 -0.085 0.000 1.074 152 L CA 2.089 56.849 54.840 -0.133 0.000 0.753 152 L CB -0.945 40.943 42.059 -0.285 0.000 0.888 152 L HN 0.488 nan 8.230 nan 0.000 0.432 153 Q N -2.009 117.739 119.800 -0.088 0.000 1.748 153 Q HA -0.340 4.004 4.340 0.007 0.000 0.350 153 Q C 0.580 176.547 176.000 -0.056 0.000 0.773 153 Q CA 1.699 57.461 55.803 -0.069 0.000 0.909 153 Q CB -1.414 27.284 28.738 -0.067 0.000 3.006 153 Q HN 0.534 nan 8.270 nan 0.000 0.690 154 N N 1.270 119.943 118.700 -0.045 0.000 2.214 154 N HA 0.201 4.946 4.740 0.007 0.000 0.214 154 N C -0.753 174.736 175.510 -0.036 0.000 1.132 154 N CA 0.312 53.340 53.050 -0.038 0.000 0.856 154 N CB 0.517 38.985 38.487 -0.031 0.000 1.020 154 N HN 0.180 nan 8.380 nan 0.000 0.509 155 K N -0.114 120.267 120.400 -0.033 0.000 2.098 155 K HA 0.475 4.799 4.320 0.007 0.000 0.244 155 K C 1.017 177.590 176.600 -0.046 0.000 1.014 155 K CA -0.362 55.914 56.287 -0.018 0.000 0.917 155 K CB 1.041 33.553 32.500 0.019 0.000 1.072 155 K HN -0.125 nan 8.250 nan 0.000 0.477 156 A N 1.347 124.135 122.820 -0.053 0.000 1.898 156 A HA 0.011 4.335 4.320 0.007 0.000 0.216 156 A C 0.296 177.623 177.584 -0.428 0.000 1.181 156 A CA 1.275 53.176 52.037 -0.226 0.000 0.620 156 A CB -0.216 18.694 19.000 -0.151 0.000 0.819 156 A HN 0.512 nan 8.150 nan 0.000 0.442 157 F N -2.627 117.385 119.950 0.103 0.000 2.712 157 F HA 0.474 5.006 4.527 0.008 0.000 0.367 157 F C 1.161 177.024 175.800 0.105 0.000 1.132 157 F CA -0.806 57.325 58.000 0.219 0.000 1.066 157 F CB 0.920 40.004 39.000 0.141 0.000 1.416 157 F HN -0.130 nan 8.300 nan 0.000 0.515 158 L N -0.108 121.290 121.223 0.292 0.000 2.141 158 L HA -0.082 4.262 4.340 0.007 0.000 0.209 158 L C 1.502 178.452 176.870 0.133 0.000 1.094 158 L CA 1.784 56.664 54.840 0.066 0.000 0.763 158 L CB -0.735 41.255 42.059 -0.115 0.000 0.908 158 L HN 0.807 nan 8.230 nan 0.000 0.437 159 T N -3.624 111.034 114.554 0.172 0.000 3.252 159 T HA 0.583 4.937 4.350 0.007 0.000 0.286 159 T C 0.263 175.047 174.700 0.141 0.000 1.013 159 T CA 0.062 62.257 62.100 0.157 0.000 0.914 159 T CB 0.680 69.651 68.868 0.171 0.000 1.131 159 T HN 0.376 nan 8.240 nan 0.000 0.529 160 G N 2.061 110.956 108.800 0.158 0.000 2.345 160 G HA2 0.369 4.333 3.960 0.007 0.000 0.285 160 G HA3 0.369 4.333 3.960 0.007 0.000 0.285 160 G C -2.765 172.234 174.900 0.166 0.000 1.297 160 G CA -0.390 44.791 45.100 0.135 0.000 0.875 160 G HN -0.147 nan 8.290 nan 0.000 0.506 161 P HA 0.174 nan 4.420 nan 0.000 0.249 161 P C -0.166 176.991 177.300 -0.238 0.000 1.229 161 P CA 0.706 63.775 63.100 -0.052 0.000 0.788 161 P CB 0.080 31.656 31.700 -0.207 0.000 1.072 162 H N -0.687 118.371 119.070 -0.020 0.000 2.768 162 H HA 0.303 4.863 4.556 0.007 0.000 0.371 162 H C 0.064 174.861 175.328 -0.884 0.000 1.151 162 H CA -1.155 54.566 56.048 -0.545 0.000 1.165 162 H CB 2.311 31.819 29.762 -0.423 0.000 1.722 162 H HN -0.074 nan 8.280 nan 0.000 0.543 163 I N 2.283 121.950 120.570 -1.504 0.000 2.813 163 I HA -0.018 4.157 4.170 0.007 0.000 0.287 163 I C 0.408 176.275 176.117 -0.417 0.000 1.196 163 I CA 0.614 61.283 61.300 -1.052 0.000 1.421 163 I CB 0.269 37.662 38.000 -1.011 0.000 1.365 163 I HN 0.704 nan 8.210 nan 0.000 0.591 164 S N 6.016 121.686 115.700 -0.050 0.000 2.851 164 S HA 0.420 4.895 4.470 0.007 0.000 0.317 164 S C 0.658 175.561 174.600 0.506 0.000 1.144 164 S CA -0.941 57.390 58.200 0.218 0.000 0.862 164 S CB 1.149 64.490 63.200 0.236 0.000 1.259 164 S HN 0.643 nan 8.310 nan 0.000 0.564 165 L N 0.639 122.208 121.223 0.577 0.000 2.191 165 L HA 0.010 4.354 4.340 0.007 0.000 0.212 165 L C 2.982 180.047 176.870 0.325 0.000 1.103 165 L CA 1.431 56.543 54.840 0.453 0.000 0.769 165 L CB -1.012 41.191 42.059 0.240 0.000 0.908 165 L HN 0.892 nan 8.230 nan 0.000 0.438 166 A N 0.582 123.566 122.820 0.272 0.000 1.877 166 A HA -0.245 4.079 4.320 0.007 0.000 0.216 166 A C 1.824 179.391 177.584 -0.028 0.000 1.186 166 A CA 2.204 54.298 52.037 0.094 0.000 0.620 166 A CB -0.600 18.391 19.000 -0.016 0.000 0.822 166 A HN 0.395 nan 8.150 nan 0.000 0.443 167 D N -0.627 119.879 120.400 0.177 0.000 2.144 167 D HA -0.097 4.547 4.640 0.007 0.000 0.200 167 D C 1.734 178.262 176.300 0.380 0.000 0.978 167 D CA 1.017 55.244 54.000 0.378 0.000 0.833 167 D CB -0.172 40.911 40.800 0.473 0.000 0.961 167 D HN 0.339 nan 8.370 nan 0.000 0.470 168 L N 0.389 121.841 121.223 0.382 0.000 2.056 168 L HA -0.090 4.254 4.340 0.007 0.000 0.207 168 L C 1.898 178.962 176.870 0.323 0.000 1.078 168 L CA 1.369 56.445 54.840 0.393 0.000 0.749 168 L CB -0.286 42.050 42.059 0.463 0.000 0.901 168 L HN -0.042 nan 8.230 nan 0.000 0.433 169 V N -0.172 119.916 119.914 0.289 0.000 2.453 169 V HA -0.169 3.955 4.120 0.007 0.000 0.247 169 V C 2.750 179.039 176.094 0.325 0.000 1.048 169 V CA 1.326 63.788 62.300 0.269 0.000 1.049 169 V CB -1.178 30.809 31.823 0.273 0.000 0.672 169 V HN 0.571 nan 8.190 nan 0.000 0.457 170 A N -0.094 122.938 122.820 0.355 0.000 1.858 170 A HA -0.195 4.129 4.320 0.007 0.000 0.216 170 A C 2.243 180.133 177.584 0.511 0.000 1.190 170 A CA 2.059 54.346 52.037 0.417 0.000 0.617 170 A CB -0.551 18.609 19.000 0.267 0.000 0.827 170 A HN 0.473 nan 8.150 nan 0.000 0.443 171 I N 0.394 121.292 120.570 0.546 0.000 2.394 171 I HA -0.199 3.975 4.170 0.007 0.000 0.251 171 I C 2.542 178.923 176.117 0.439 0.000 1.136 171 I CA 1.919 63.510 61.300 0.486 0.000 1.425 171 I CB -0.066 38.085 38.000 0.252 0.000 1.079 171 I HN 0.556 nan 8.210 nan 0.000 0.425 172 T N -2.684 112.106 114.554 0.393 0.000 2.951 172 T HA -0.097 4.257 4.350 0.007 0.000 0.268 172 T C 1.577 176.451 174.700 0.289 0.000 1.073 172 T CA 0.984 63.304 62.100 0.367 0.000 1.134 172 T CB -0.303 68.719 68.868 0.257 0.000 0.884 172 T HN 0.440 nan 8.240 nan 0.000 0.479 173 E N 1.170 121.518 120.200 0.247 0.000 2.046 173 E HA 0.084 4.438 4.350 0.007 0.000 0.190 173 E C 2.173 178.904 176.600 0.219 0.000 0.982 173 E CA 0.822 57.319 56.400 0.161 0.000 0.800 173 E CB -0.271 29.518 29.700 0.148 0.000 0.756 173 E HN 0.441 nan 8.360 nan 0.000 0.449 174 L N 0.548 121.945 121.223 0.291 0.000 2.275 174 L HA -0.120 4.224 4.340 0.007 0.000 0.215 174 L C 2.314 179.361 176.870 0.295 0.000 1.119 174 L CA 0.399 55.404 54.840 0.276 0.000 0.790 174 L CB -0.261 42.014 42.059 0.359 0.000 0.919 174 L HN 0.237 nan 8.230 nan 0.000 0.443 175 M N -1.211 118.581 119.600 0.320 0.000 2.460 175 M HA -0.146 4.339 4.480 0.007 0.000 0.263 175 M C 1.930 178.374 176.300 0.239 0.000 1.071 175 M CA 1.353 56.805 55.300 0.253 0.000 1.096 175 M CB -1.062 31.622 32.600 0.141 0.000 1.408 175 M HN 0.238 nan 8.290 nan 0.000 0.463 176 H N 0.727 119.872 119.070 0.124 0.000 2.276 176 H HA -0.044 4.516 4.556 0.007 0.000 0.301 176 H C -0.577 174.785 175.328 0.057 0.000 1.073 176 H CA 2.047 58.137 56.048 0.071 0.000 1.311 176 H CB -1.507 28.293 29.762 0.063 0.000 1.379 176 H HN 0.186 nan 8.280 nan 0.000 0.494 177 P HA -0.102 nan 4.420 nan 0.000 0.220 177 P C 1.485 178.839 177.300 0.090 0.000 1.148 177 P CA 0.993 64.160 63.100 0.112 0.000 0.803 177 P CB 0.110 31.866 31.700 0.093 0.000 0.782 178 V N 0.377 120.365 119.914 0.124 0.000 2.515 178 V HA -0.098 4.026 4.120 0.007 0.000 0.250 178 V C 2.713 178.855 176.094 0.081 0.000 1.058 178 V CA 2.333 64.715 62.300 0.136 0.000 1.064 178 V CB -1.767 30.192 31.823 0.227 0.000 0.675 178 V HN 0.175 nan 8.190 nan 0.000 0.461 179 G N -0.620 108.207 108.800 0.046 0.000 2.572 179 G HA2 0.009 3.973 3.960 0.007 0.000 0.216 179 G HA3 0.009 3.973 3.960 0.007 0.000 0.216 179 G C 1.438 176.319 174.900 -0.032 0.000 1.133 179 G CA 0.725 45.818 45.100 -0.012 0.000 0.791 179 G HN 0.593 nan 8.290 nan 0.000 0.538 180 A N -0.266 122.545 122.820 -0.015 0.000 2.251 180 A HA 0.485 4.809 4.320 0.007 0.000 0.209 180 A C 1.953 179.548 177.584 0.017 0.000 1.187 180 A CA 1.152 53.182 52.037 -0.013 0.000 0.823 180 A CB -0.375 18.625 19.000 -0.000 0.000 0.846 180 A HN 1.446 nan 8.150 nan 0.000 0.486 181 G N -1.436 107.381 108.800 0.029 0.000 2.143 181 G HA2 -0.280 3.684 3.960 0.007 0.000 0.248 181 G HA3 -0.280 3.684 3.960 0.007 0.000 0.248 181 G C 0.291 175.219 174.900 0.047 0.000 0.991 181 G CA 0.190 45.312 45.100 0.038 0.000 0.689 181 G HN 0.598 nan 8.290 nan 0.000 0.522 182 C N 0.697 120.029 119.300 0.053 0.000 2.500 182 C HA 0.592 5.056 4.460 0.007 0.000 0.367 182 C C 0.773 175.793 174.990 0.050 0.000 1.283 182 C CA -0.844 58.205 59.018 0.052 0.000 2.456 182 C CB 1.331 29.104 27.740 0.054 0.000 2.457 182 C HN 0.546 nan 8.230 nan 0.000 0.632 183 Q N 1.148 120.971 119.800 0.039 0.000 2.307 183 Q HA 0.309 4.653 4.340 0.007 0.000 0.259 183 Q C 0.333 176.329 176.000 -0.006 0.000 0.998 183 Q CA 0.173 55.995 55.803 0.033 0.000 0.923 183 Q CB 1.093 29.850 28.738 0.031 0.000 1.196 183 Q HN 0.687 nan 8.270 nan 0.000 0.416 184 V N 1.405 121.297 119.914 -0.038 0.000 3.278 184 V HA 0.037 4.161 4.120 0.007 0.000 0.215 184 V C 0.892 176.782 176.094 -0.340 0.000 1.287 184 V CA 0.382 62.541 62.300 -0.234 0.000 1.302 184 V CB -0.169 31.418 31.823 -0.394 0.000 1.228 184 V HN 0.605 nan 8.190 nan 0.000 0.523 185 F N 0.536 120.537 119.950 0.085 0.000 2.789 185 F HA 0.276 4.805 4.527 0.004 0.000 0.300 185 F C 0.827 176.661 175.800 0.056 0.000 1.132 185 F CA -0.074 57.975 58.000 0.082 0.000 1.404 185 F CB -0.048 39.001 39.000 0.082 0.000 1.114 185 F HN 0.143 nan 8.300 nan 0.000 0.584 186 E N -0.026 120.265 120.200 0.151 0.000 2.316 186 E HA 0.398 4.752 4.350 0.007 0.000 0.275 186 E C 1.185 177.827 176.600 0.069 0.000 1.029 186 E CA 0.669 57.131 56.400 0.102 0.000 0.871 186 E CB 0.527 30.274 29.700 0.078 0.000 1.022 186 E HN 0.273 nan 8.360 nan 0.000 0.418 187 G N 3.457 112.294 108.800 0.063 0.000 2.184 187 G HA2 -0.368 3.596 3.960 0.007 0.000 0.264 187 G HA3 -0.368 3.596 3.960 0.007 0.000 0.264 187 G C 0.127 175.055 174.900 0.047 0.000 0.975 187 G CA 0.239 45.366 45.100 0.045 0.000 0.642 187 G HN 0.452 nan 8.290 nan 0.000 0.536 188 R N 0.480 121.022 120.500 0.070 0.000 2.724 188 R HA 0.283 4.627 4.340 0.007 0.000 0.284 188 R C -1.691 174.675 176.300 0.111 0.000 1.481 188 R CA -1.301 54.844 56.100 0.074 0.000 1.652 188 R CB 1.587 31.926 30.300 0.064 0.000 1.175 188 R HN 0.197 nan 8.270 nan 0.000 0.613 189 P HA -0.197 nan 4.420 nan 0.000 0.216 189 P C 0.559 177.905 177.300 0.078 0.000 1.150 189 P CA 1.275 64.418 63.100 0.072 0.000 0.837 189 P CB 0.345 32.069 31.700 0.039 0.000 0.786 190 K N -0.557 119.882 120.400 0.066 0.000 2.211 190 K HA 0.001 4.325 4.320 0.007 0.000 0.203 190 K C 2.281 178.959 176.600 0.129 0.000 1.050 190 K CA 0.853 57.175 56.287 0.058 0.000 0.945 190 K CB -0.369 32.139 32.500 0.014 0.000 0.732 190 K HN 0.213 nan 8.250 nan 0.000 0.451 191 L N 0.149 121.488 121.223 0.194 0.000 2.131 191 L HA -0.039 4.305 4.340 0.007 0.000 0.206 191 L C 2.538 179.732 176.870 0.541 0.000 1.087 191 L CA 0.578 55.659 54.840 0.401 0.000 0.767 191 L CB -0.460 41.823 42.059 0.373 0.000 0.917 191 L HN 0.136 nan 8.230 nan 0.000 0.441 192 A N -0.044 122.993 122.820 0.363 0.000 1.902 192 A HA -0.199 4.126 4.320 0.007 0.000 0.217 192 A C 2.346 179.931 177.584 0.002 0.000 1.181 192 A CA 2.394 54.523 52.037 0.153 0.000 0.623 192 A CB -0.856 18.221 19.000 0.129 0.000 0.818 192 A HN 0.368 nan 8.150 nan 0.000 0.443 193 T N -1.771 112.811 114.554 0.047 0.000 2.777 193 T HA -0.168 4.186 4.350 0.007 0.000 0.266 193 T C 1.478 176.150 174.700 -0.047 0.000 1.040 193 T CA 1.373 63.460 62.100 -0.023 0.000 1.141 193 T CB -0.336 68.523 68.868 -0.015 0.000 0.868 193 T HN 0.771 nan 8.240 nan 0.000 0.444 194 W N 2.741 123.947 121.300 -0.157 0.000 2.355 194 W HA -0.105 4.558 4.660 0.005 0.000 0.309 194 W C 2.477 178.875 176.519 -0.201 0.000 1.206 194 W CA 1.095 58.315 57.345 -0.210 0.000 1.284 194 W CB -0.318 29.078 29.460 -0.106 0.000 1.145 194 W HN 0.039 nan 8.180 nan 0.000 0.502 195 R N 0.131 120.428 120.500 -0.339 0.000 2.094 195 R HA -0.285 4.059 4.340 0.007 0.000 0.239 195 R C 2.157 178.061 176.300 -0.660 0.000 1.137 195 R CA 2.389 58.051 56.100 -0.729 0.000 0.943 195 R CB -0.671 29.088 30.300 -0.901 0.000 0.850 195 R HN 0.146 nan 8.270 nan 0.000 0.433 196 Q N 0.180 119.700 119.800 -0.466 0.000 2.170 196 Q HA -0.087 4.258 4.340 0.007 0.000 0.203 196 Q C 2.130 177.935 176.000 -0.326 0.000 0.976 196 Q CA 1.624 57.206 55.803 -0.369 0.000 0.858 196 Q CB -0.111 28.474 28.738 -0.255 0.000 0.907 196 Q HN 0.367 nan 8.270 nan 0.000 0.433 197 R N -0.817 119.476 120.500 -0.344 0.000 2.092 197 R HA -0.046 4.299 4.340 0.007 0.000 0.231 197 R C 2.152 178.372 176.300 -0.134 0.000 1.119 197 R CA 1.295 57.235 56.100 -0.266 0.000 0.970 197 R CB -0.291 29.712 30.300 -0.495 0.000 0.864 197 R HN 0.120 nan 8.270 nan 0.000 0.440 198 V N 1.324 121.040 119.914 -0.330 0.000 2.358 198 V HA -0.197 3.927 4.120 0.007 0.000 0.246 198 V C 2.006 177.939 176.094 -0.267 0.000 1.047 198 V CA 1.728 63.889 62.300 -0.231 0.000 1.035 198 V CB -0.420 31.048 31.823 -0.591 0.000 0.658 198 V HN 0.334 nan 8.190 nan 0.000 0.452 199 E N 0.514 120.414 120.200 -0.500 0.000 2.077 199 E HA -0.186 4.168 4.350 0.007 0.000 0.193 199 E C 2.324 178.778 176.600 -0.243 0.000 0.989 199 E CA 1.325 57.378 56.400 -0.579 0.000 0.800 199 E CB -0.307 28.912 29.700 -0.802 0.000 0.746 199 E HN 0.599 nan 8.360 nan 0.000 0.452 200 A N 1.477 124.183 122.820 -0.189 0.000 1.930 200 A HA -0.037 4.287 4.320 0.007 0.000 0.217 200 A C 2.383 179.942 177.584 -0.042 0.000 1.175 200 A CA 1.477 53.458 52.037 -0.094 0.000 0.627 200 A CB -0.481 18.465 19.000 -0.090 0.000 0.815 200 A HN 0.278 nan 8.150 nan 0.000 0.443 201 A N -0.635 122.165 122.820 -0.034 0.000 1.930 201 A HA 0.037 4.361 4.320 0.007 0.000 0.217 201 A C 2.185 179.781 177.584 0.020 0.000 1.175 201 A CA 1.760 53.769 52.037 -0.047 0.000 0.627 201 A CB -0.706 18.218 19.000 -0.126 0.000 0.815 201 A HN 0.359 nan 8.150 nan 0.000 0.443 202 V N -1.025 118.936 119.914 0.080 0.000 2.488 202 V HA 0.288 4.412 4.120 0.007 0.000 0.246 202 V C 1.306 177.496 176.094 0.159 0.000 1.046 202 V CA 1.243 63.661 62.300 0.196 0.000 1.053 202 V CB -1.114 30.885 31.823 0.294 0.000 0.679 202 V HN 1.267 nan 8.190 nan 0.000 0.458 203 G N 0.462 109.322 108.800 0.099 0.000 3.435 203 G HA2 -0.072 3.892 3.960 0.007 0.000 0.683 203 G HA3 -0.072 3.892 3.960 0.007 0.000 0.683 203 G C -0.121 174.846 174.900 0.112 0.000 1.189 203 G CA -0.100 45.050 45.100 0.084 0.000 1.069 203 G HN 0.244 nan 8.290 nan 0.000 0.508 204 E N 1.130 121.365 120.200 0.058 0.000 2.147 204 E HA -0.149 4.205 4.350 0.007 0.000 0.199 204 E C 1.907 178.592 176.600 0.142 0.000 1.005 204 E CA 1.908 58.352 56.400 0.073 0.000 0.810 204 E CB 0.038 29.747 29.700 0.014 0.000 0.736 204 E HN 0.671 nan 8.360 nan 0.000 0.460 205 D N -0.553 119.913 120.400 0.110 0.000 2.097 205 D HA -0.122 4.522 4.640 0.007 0.000 0.197 205 D C 1.747 178.135 176.300 0.146 0.000 0.984 205 D CA 0.590 54.655 54.000 0.108 0.000 0.826 205 D CB -0.097 40.747 40.800 0.073 0.000 0.973 205 D HN 0.143 nan 8.370 nan 0.000 0.460 206 L N -0.427 120.892 121.223 0.160 0.000 2.083 206 L HA -0.002 4.342 4.340 0.007 0.000 0.209 206 L C 1.990 179.011 176.870 0.252 0.000 1.083 206 L CA 1.471 56.421 54.840 0.182 0.000 0.752 206 L CB -0.912 41.239 42.059 0.153 0.000 0.899 206 L HN 0.123 nan 8.230 nan 0.000 0.433 207 F N -0.027 120.015 119.950 0.153 0.000 2.146 207 F HA -0.233 4.298 4.527 0.006 0.000 0.298 207 F C 2.657 178.626 175.800 0.282 0.000 1.096 207 F CA 2.075 60.210 58.000 0.225 0.000 1.275 207 F CB -0.283 38.790 39.000 0.123 0.000 1.008 207 F HN 0.305 nan 8.300 nan 0.000 0.480 208 Q N 0.491 120.487 119.800 0.327 0.000 2.030 208 Q HA -0.313 4.031 4.340 0.007 0.000 0.204 208 Q C 2.324 178.389 176.000 0.108 0.000 0.986 208 Q CA 2.190 58.112 55.803 0.200 0.000 0.843 208 Q CB -0.561 28.269 28.738 0.153 0.000 0.904 208 Q HN 0.659 nan 8.270 nan 0.000 0.420 209 E N -0.412 119.851 120.200 0.106 0.000 2.097 209 E HA -0.229 4.126 4.350 0.007 0.000 0.196 209 E C 1.706 178.300 176.600 -0.010 0.000 1.000 209 E CA 1.255 57.698 56.400 0.072 0.000 0.804 209 E CB -0.197 29.584 29.700 0.134 0.000 0.740 209 E HN 0.483 nan 8.360 nan 0.000 0.454 210 A N -0.245 122.554 122.820 -0.034 0.000 2.066 210 A HA -0.094 4.230 4.320 0.007 0.000 0.218 210 A C 1.064 178.335 177.584 -0.523 0.000 1.157 210 A CA 1.186 53.047 52.037 -0.292 0.000 0.670 210 A CB -0.430 18.442 19.000 -0.213 0.000 0.804 210 A HN 0.352 nan 8.150 nan 0.000 0.453 211 H N -0.643 118.300 119.070 -0.213 0.000 2.505 211 H HA 0.231 4.792 4.556 0.008 0.000 0.286 211 H C 1.347 176.602 175.328 -0.123 0.000 1.072 211 H CA 0.070 55.998 56.048 -0.199 0.000 1.141 211 H CB 0.305 29.893 29.762 -0.290 0.000 1.550 211 H HN 0.595 nan 8.280 nan 0.000 0.547 212 E N 0.261 120.430 120.200 -0.053 0.000 2.106 212 E HA -0.125 4.229 4.350 0.007 0.000 0.192 212 E C 1.679 178.234 176.600 -0.074 0.000 0.984 212 E CA 1.204 57.575 56.400 -0.049 0.000 0.806 212 E CB 0.217 29.886 29.700 -0.053 0.000 0.750 212 E HN 0.263 nan 8.360 nan 0.000 0.458 213 V N 1.305 121.168 119.914 -0.085 0.000 2.270 213 V HA -0.222 3.902 4.120 0.007 0.000 0.245 213 V C 2.298 178.380 176.094 -0.020 0.000 1.043 213 V CA 1.353 63.625 62.300 -0.046 0.000 1.014 213 V CB -0.298 31.516 31.823 -0.015 0.000 0.645 213 V HN 0.216 nan 8.190 nan 0.000 0.447 214 I N -0.276 120.272 120.570 -0.037 0.000 2.361 214 I HA -0.161 4.013 4.170 0.007 0.000 0.251 214 I C 1.891 177.976 176.117 -0.052 0.000 1.133 214 I CA 1.605 62.872 61.300 -0.055 0.000 1.413 214 I CB -0.250 37.716 38.000 -0.057 0.000 1.073 214 I HN 0.186 nan 8.210 nan 0.000 0.424 215 L N -0.292 120.910 121.223 -0.034 0.000 2.552 215 L HA -0.039 4.306 4.340 0.007 0.000 0.227 215 L C 1.529 178.347 176.870 -0.088 0.000 1.146 215 L CA 0.668 55.486 54.840 -0.036 0.000 0.858 215 L CB -0.442 41.615 42.059 -0.004 0.000 0.969 215 L HN 0.154 nan 8.230 nan 0.000 0.451 216 K N -0.608 119.698 120.400 -0.157 0.000 2.387 216 K HA 0.263 4.587 4.320 0.007 0.000 0.203 216 K C 1.822 178.174 176.600 -0.413 0.000 1.030 216 K CA 0.267 56.392 56.287 -0.270 0.000 1.099 216 K CB 0.667 32.967 32.500 -0.333 0.000 0.863 216 K HN 0.085 nan 8.250 nan 0.000 0.529 217 A N 2.788 125.483 122.820 -0.208 0.000 1.948 217 A HA -0.247 4.077 4.320 0.007 0.000 0.220 217 A C 1.936 179.526 177.584 0.011 0.000 1.177 217 A CA 1.703 53.751 52.037 0.019 0.000 0.636 217 A CB -0.433 18.569 19.000 0.003 0.000 0.815 217 A HN 0.411 nan 8.150 nan 0.000 0.449 218 K N -1.119 119.241 120.400 -0.066 0.000 2.555 218 K HA -0.037 4.287 4.320 0.007 0.000 0.193 218 K C -0.386 176.186 176.600 -0.046 0.000 1.032 218 K CA 1.280 57.547 56.287 -0.033 0.000 1.004 218 K CB -0.025 32.456 32.500 -0.032 0.000 0.804 218 K HN 0.253 nan 8.250 nan 0.000 0.496 219 D N 0.270 120.585 120.400 -0.142 0.000 2.469 219 D HA 0.141 4.785 4.640 0.007 0.000 0.215 219 D C -0.605 175.605 176.300 -0.150 0.000 1.154 219 D CA -0.290 53.620 54.000 -0.151 0.000 0.832 219 D CB 0.024 40.703 40.800 -0.202 0.000 1.008 219 D HN 0.075 nan 8.370 nan 0.000 0.506 220 F N 2.083 122.026 119.950 -0.013 0.000 2.538 220 F HA 0.208 4.739 4.527 0.007 0.000 0.371 220 F C -1.570 174.303 175.800 0.121 0.000 1.087 220 F CA -1.653 56.372 58.000 0.042 0.000 1.250 220 F CB 0.321 39.323 39.000 0.003 0.000 1.110 220 F HN -0.253 nan 8.300 nan 0.000 0.570 221 P HA 0.129 nan 4.420 nan 0.000 0.271 221 P C -2.527 174.884 177.300 0.184 0.000 1.220 221 P CA -1.167 62.047 63.100 0.190 0.000 0.768 221 P CB 0.031 31.813 31.700 0.137 0.000 0.848 222 P HA 0.009 nan 4.420 nan 0.000 0.262 222 P C -0.231 176.926 177.300 -0.239 0.000 1.182 222 P CA 0.428 63.472 63.100 -0.093 0.000 0.761 222 P CB 0.179 31.852 31.700 -0.046 0.000 0.795 223 A N 3.621 126.058 122.820 -0.637 0.000 2.477 223 A HA 0.212 4.536 4.320 0.007 0.000 0.246 223 A C 0.380 177.808 177.584 -0.261 0.000 1.078 223 A CA -0.422 51.296 52.037 -0.530 0.000 0.770 223 A CB -0.178 18.291 19.000 -0.884 0.000 1.011 223 A HN 0.621 nan 8.150 nan 0.000 0.494 224 D N 3.021 123.335 120.400 -0.142 0.000 2.414 224 D HA 0.166 4.810 4.640 0.007 0.000 0.242 224 D C -1.975 174.279 176.300 -0.077 0.000 1.129 224 D CA -1.790 52.160 54.000 -0.083 0.000 0.885 224 D CB -0.035 40.738 40.800 -0.045 0.000 1.198 224 D HN 0.159 nan 8.370 nan 0.000 0.437 225 P HA -0.322 nan 4.420 nan 0.000 0.225 225 P C 1.429 178.710 177.300 -0.031 0.000 1.154 225 P CA 2.913 65.991 63.100 -0.037 0.000 0.885 225 P CB -0.279 31.407 31.700 -0.024 0.000 0.785 226 T N -3.251 111.285 114.554 -0.029 0.000 2.732 226 T HA -0.077 4.278 4.350 0.007 0.000 0.261 226 T C 1.879 176.566 174.700 -0.023 0.000 1.040 226 T CA 1.081 63.168 62.100 -0.022 0.000 1.145 226 T CB -1.223 67.635 68.868 -0.017 0.000 0.866 226 T HN 0.063 nan 8.240 nan 0.000 0.427 227 I N 1.487 122.038 120.570 -0.031 0.000 2.315 227 I HA -0.081 4.094 4.170 0.007 0.000 0.248 227 I C 2.882 178.988 176.117 -0.019 0.000 1.117 227 I CA 1.373 62.660 61.300 -0.020 0.000 1.404 227 I CB -0.400 37.592 38.000 -0.014 0.000 1.071 227 I HN 0.294 nan 8.210 nan 0.000 0.419 228 K N 0.818 121.186 120.400 -0.054 0.000 2.057 228 K HA -0.258 4.066 4.320 0.007 0.000 0.207 228 K C 2.314 178.917 176.600 0.004 0.000 1.049 228 K CA 1.370 57.634 56.287 -0.037 0.000 0.931 228 K CB -0.115 32.348 32.500 -0.062 0.000 0.714 228 K HN 0.190 nan 8.250 nan 0.000 0.440 229 Q N 1.384 121.182 119.800 -0.004 0.000 2.084 229 Q HA -0.178 4.167 4.340 0.007 0.000 0.202 229 Q C 1.583 177.585 176.000 0.004 0.000 0.978 229 Q CA 1.770 57.575 55.803 0.003 0.000 0.844 229 Q CB 0.077 28.812 28.738 -0.004 0.000 0.898 229 Q HN 0.351 nan 8.270 nan 0.000 0.426 230 K N -0.148 120.252 120.400 -0.001 0.000 2.062 230 K HA -0.018 4.306 4.320 0.007 0.000 0.205 230 K C 2.309 178.913 176.600 0.006 0.000 1.051 230 K CA 0.964 57.246 56.287 -0.007 0.000 0.941 230 K CB -0.013 32.471 32.500 -0.026 0.000 0.719 230 K HN 0.208 nan 8.250 nan 0.000 0.440 231 L N 0.281 121.523 121.223 0.033 0.000 2.179 231 L HA -0.073 4.272 4.340 0.007 0.000 0.208 231 L C 2.502 179.389 176.870 0.028 0.000 1.096 231 L CA 0.214 55.091 54.840 0.062 0.000 0.779 231 L CB -0.308 41.839 42.059 0.148 0.000 0.922 231 L HN 0.181 nan 8.230 nan 0.000 0.443 232 M N 1.090 120.713 119.600 0.039 0.000 2.113 232 M HA -0.165 4.319 4.480 0.007 0.000 0.255 232 M C -0.652 175.657 176.300 0.014 0.000 1.073 232 M CA 2.373 57.702 55.300 0.048 0.000 1.091 232 M CB -1.369 31.269 32.600 0.064 0.000 1.309 232 M HN -0.027 nan 8.290 nan 0.000 0.407 233 P HA -0.187 nan 4.420 nan 0.000 0.214 233 P C 1.329 178.609 177.300 -0.032 0.000 1.163 233 P CA 1.489 64.584 63.100 -0.008 0.000 0.883 233 P CB -0.372 31.325 31.700 -0.006 0.000 0.788 234 R N -0.134 120.348 120.500 -0.030 0.000 2.113 234 R HA -0.108 4.236 4.340 0.007 0.000 0.244 234 R C 2.329 178.541 176.300 -0.145 0.000 1.142 234 R CA 1.156 57.228 56.100 -0.047 0.000 0.953 234 R CB -1.709 28.606 30.300 0.024 0.000 0.860 234 R HN 0.161 nan 8.270 nan 0.000 0.438 235 V N 1.561 121.336 119.914 -0.231 0.000 2.237 235 V HA -0.232 3.892 4.120 0.007 0.000 0.245 235 V C 2.584 178.469 176.094 -0.348 0.000 1.046 235 V CA 1.722 63.711 62.300 -0.518 0.000 1.007 235 V CB -0.571 30.797 31.823 -0.757 0.000 0.638 235 V HN 0.231 nan 8.190 nan 0.000 0.445 236 L N 0.248 121.397 121.223 -0.123 0.000 2.079 236 L HA -0.175 4.169 4.340 0.007 0.000 0.210 236 L C 2.564 179.396 176.870 -0.062 0.000 1.081 236 L CA 1.621 56.445 54.840 -0.027 0.000 0.752 236 L CB -0.734 41.340 42.059 0.026 0.000 0.896 236 L HN 0.392 nan 8.230 nan 0.000 0.433 237 A N -0.957 121.817 122.820 -0.077 0.000 2.119 237 A HA -0.128 4.197 4.320 0.007 0.000 0.216 237 A C 2.249 179.780 177.584 -0.088 0.000 1.152 237 A CA 0.970 52.968 52.037 -0.065 0.000 0.708 237 A CB -0.285 18.686 19.000 -0.049 0.000 0.805 237 A HN 0.434 nan 8.150 nan 0.000 0.460 238 M N -0.060 119.453 119.600 -0.145 0.000 2.357 238 M HA 0.119 4.603 4.480 0.007 0.000 0.266 238 M C 1.722 177.929 176.300 -0.154 0.000 1.095 238 M CA 1.401 56.605 55.300 -0.160 0.000 1.156 238 M CB -0.096 32.366 32.600 -0.230 0.000 1.365 238 M HN 0.523 nan 8.290 nan 0.000 0.447 239 I N -1.877 118.580 120.570 -0.188 0.000 3.684 239 I HA 0.156 4.330 4.170 0.007 0.000 0.304 239 I C 0.510 176.604 176.117 -0.039 0.000 1.278 239 I CA -0.394 60.833 61.300 -0.122 0.000 1.272 239 I CB -0.437 37.467 38.000 -0.161 0.000 1.029 239 I HN 0.140 nan 8.210 nan 0.000 0.458 240 R N 0.000 120.476 120.500 -0.041 0.000 2.786 240 R HA 0.000 4.344 4.340 0.007 0.000 0.208 240 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 240 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535