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 2raf_1_B DATA FIRST_RESID -16 DATA SEQUENCE SDKIHHHHHH ENLYFQGXEI TIFGKGNXGQ AIGHNFEIAG HEVTYYGSKD DATA SEQUENCE QATTLGEIVI XAVPYPALAA LAKQYATQLK GKIVVDITNP LNFDTWDDLV DATA SEQUENCE VPADSSAAQE LQQQLPDSQV LKAFNTTFAA TLQSGQVNGK EPTTVLVAGN DATA SEQUENCE DDSAKQRFTR ALADSPLEVK DAGKLKRARE LEAXGFXQXT LAASEQIGWT DATA SEQUENCE GGFAVVK 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 -16 S HA 0.000 nan 4.470 nan 0.000 0.327 -16 S C 0.000 174.532 174.600 -0.113 0.000 1.055 -16 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 -16 S CB 0.000 63.208 63.200 0.014 0.000 0.593 -15 D N 2.772 123.124 120.400 -0.080 0.000 2.204 -15 D HA -0.198 4.442 4.640 0.000 0.000 0.189 -15 D C 1.102 177.316 176.300 -0.144 0.000 1.006 -15 D CA 1.755 55.709 54.000 -0.076 0.000 0.855 -15 D CB 0.162 40.936 40.800 -0.043 0.000 0.946 -15 D HN 0.567 nan 8.370 nan 0.000 0.448 -14 K N -0.731 119.548 120.400 -0.202 0.000 2.514 -14 K HA 0.189 4.509 4.320 0.000 0.000 0.207 -14 K C -0.482 175.815 176.600 -0.505 0.000 1.035 -14 K CA -0.386 55.745 56.287 -0.260 0.000 1.113 -14 K CB 1.303 33.747 32.500 -0.092 0.000 0.846 -14 K HN 0.163 nan 8.250 nan 0.000 0.491 -13 I N 1.939 122.098 120.570 -0.685 0.000 2.331 -13 I HA 0.262 4.432 4.170 0.000 0.000 0.292 -13 I C 0.232 175.667 176.117 -1.136 0.000 0.998 -13 I CA -0.270 60.546 61.300 -0.806 0.000 1.267 -13 I CB 0.609 38.115 38.000 -0.823 0.000 1.386 -13 I HN 0.138 nan 8.210 nan 0.000 0.476 -12 H N 4.015 122.733 119.070 -0.586 0.000 2.977 -12 H HA 0.453 5.009 4.556 0.000 0.000 0.350 -12 H C -0.425 174.542 175.328 -0.602 0.000 1.238 -12 H CA -0.618 55.152 56.048 -0.463 0.000 1.124 -12 H CB 1.730 31.256 29.762 -0.393 0.000 1.866 -12 H HN 0.455 nan 8.280 nan 0.000 0.550 -11 H N 1.033 120.046 119.070 -0.094 0.000 2.582 -11 H HA 0.166 4.722 4.556 0.000 0.000 0.345 -11 H C -0.039 174.948 175.328 -0.569 0.000 1.104 -11 H CA 0.204 56.162 56.048 -0.150 0.000 1.390 -11 H CB 0.863 30.628 29.762 0.005 0.000 1.461 -11 H HN 0.406 nan 8.280 nan 0.000 0.551 -10 H N 2.378 121.409 119.070 -0.065 0.000 2.725 -10 H HA -0.005 4.551 4.556 0.000 0.000 0.283 -10 H C 0.915 176.303 175.328 0.099 0.000 1.110 -10 H CA -0.250 55.743 56.048 -0.091 0.000 1.289 -10 H CB 0.715 30.257 29.762 -0.368 0.000 1.400 -10 H HN 0.786 nan 8.280 nan 0.000 0.493 -9 H N 2.604 121.658 119.070 -0.025 0.000 2.390 -9 H HA -0.149 4.407 4.556 0.000 0.000 0.298 -9 H C 0.860 176.064 175.328 -0.207 0.000 1.106 -9 H CA 1.832 57.783 56.048 -0.163 0.000 1.297 -9 H CB 0.402 29.961 29.762 -0.337 0.000 1.375 -9 H HN 0.557 nan 8.280 nan 0.000 0.509 -8 H N -1.236 117.882 119.070 0.080 0.000 2.505 -8 H HA 0.131 4.687 4.556 0.000 0.000 0.289 -8 H C 0.081 175.320 175.328 -0.149 0.000 1.052 -8 H CA 0.131 56.137 56.048 -0.069 0.000 1.156 -8 H CB -0.029 29.711 29.762 -0.037 0.000 1.507 -8 H HN 0.536 nan 8.280 nan 0.000 0.548 -7 H N 0.809 119.981 119.070 0.170 0.000 2.500 -7 H HA 0.126 4.682 4.556 0.000 0.000 0.243 -7 H C 0.077 175.507 175.328 0.170 0.000 1.318 -7 H CA -0.334 55.835 56.048 0.203 0.000 1.077 -7 H CB 0.311 30.276 29.762 0.339 0.000 1.748 -7 H HN 0.011 nan 8.280 nan 0.000 0.556 -6 E N 0.304 120.583 120.200 0.132 0.000 2.722 -6 E HA -0.322 4.028 4.350 0.000 0.000 0.265 -6 E C 0.178 176.852 176.600 0.124 0.000 1.081 -6 E CA 0.904 57.361 56.400 0.095 0.000 0.781 -6 E CB -1.976 27.793 29.700 0.114 0.000 1.372 -6 E HN 0.767 nan 8.360 nan 0.000 0.423 -5 N N -0.987 117.793 118.700 0.134 0.000 2.741 -5 N HA -0.222 4.518 4.740 0.000 0.000 0.251 -5 N C -0.239 175.472 175.510 0.336 0.000 1.112 -5 N CA 1.124 54.284 53.050 0.183 0.000 0.750 -5 N CB -1.037 37.499 38.487 0.081 0.000 1.119 -5 N HN 0.444 nan 8.380 nan 0.000 0.561 -4 L N -0.155 121.279 121.223 0.352 0.000 2.482 -4 L HA 0.059 4.399 4.340 0.000 0.000 0.273 -4 L C 0.572 177.667 176.870 0.375 0.000 1.228 -4 L CA 0.100 55.189 54.840 0.415 0.000 0.827 -4 L CB 0.119 42.484 42.059 0.510 0.000 1.099 -4 L HN 0.188 nan 8.230 nan 0.000 0.494 -3 Y N 3.852 124.255 120.300 0.170 0.000 2.402 -3 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 -3 Y C -0.658 175.307 175.900 0.108 0.000 0.960 -3 Y CA -1.198 56.843 58.100 -0.098 0.000 1.228 -3 Y CB 0.520 38.845 38.460 -0.225 0.000 1.120 -3 Y HN 0.341 nan 8.280 nan 0.000 0.491 -2 F N 1.685 121.540 119.950 -0.159 0.000 2.741 -2 F HA 0.431 4.958 4.527 0.000 0.000 0.313 -2 F C -1.263 174.466 175.800 -0.119 0.000 1.153 -2 F CA -1.517 56.373 58.000 -0.184 0.000 0.931 -2 F CB 1.185 40.109 39.000 -0.127 0.000 1.335 -2 F HN 0.269 nan 8.300 nan 0.000 0.460 -1 Q N 1.325 121.197 119.800 0.119 0.000 2.313 -1 Q HA 0.531 4.871 4.340 0.000 0.000 0.266 -1 Q C 0.158 176.271 176.000 0.188 0.000 0.989 -1 Q CA 0.195 56.027 55.803 0.048 0.000 0.890 -1 Q CB 1.142 29.885 28.738 0.009 0.000 1.200 -1 Q HN 1.013 nan 8.270 nan 0.000 0.396 3 I N 1.890 122.326 120.570 -0.223 0.000 2.465 3 I HA 0.432 4.602 4.170 0.000 0.000 0.291 3 I C 0.219 176.135 176.117 -0.335 0.000 1.014 3 I CA -0.476 60.608 61.300 -0.361 0.000 1.093 3 I CB 1.857 39.500 38.000 -0.596 0.000 1.267 3 I HN 0.249 nan 8.210 nan 0.000 0.431 4 T N 6.281 120.651 114.554 -0.307 0.000 2.797 4 T HA 0.612 4.962 4.350 0.000 0.000 0.279 4 T C -0.039 174.456 174.700 -0.342 0.000 0.991 4 T CA -0.415 61.487 62.100 -0.331 0.000 0.979 4 T CB 1.782 70.495 68.868 -0.258 0.000 0.943 4 T HN 0.201 nan 8.240 nan 0.000 0.444 5 I N 3.615 123.927 120.570 -0.430 0.000 2.382 5 I HA 0.367 4.537 4.170 0.000 0.000 0.285 5 I C -0.840 175.166 176.117 -0.185 0.000 1.007 5 I CA -0.716 60.424 61.300 -0.266 0.000 1.142 5 I CB 0.886 38.669 38.000 -0.361 0.000 1.289 5 I HN 0.568 nan 8.210 nan 0.000 0.453 6 F N 3.630 123.613 119.950 0.055 0.000 2.411 6 F HA 0.628 5.155 4.527 -0.000 0.000 0.355 6 F C 0.978 176.839 175.800 0.102 0.000 1.117 6 F CA -0.180 57.881 58.000 0.101 0.000 1.139 6 F CB 1.483 40.525 39.000 0.070 0.000 1.120 6 F HN 0.666 nan 8.300 nan 0.000 0.493 7 G N 3.542 112.514 108.800 0.288 0.000 3.444 7 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 7 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 7 G C -0.442 174.558 174.900 0.166 0.000 1.145 7 G CA -1.077 44.140 45.100 0.196 0.000 0.973 7 G HN 0.676 nan 8.290 nan 0.000 0.525 8 K N 1.436 121.903 120.400 0.113 0.000 2.681 8 K HA 0.355 4.675 4.320 0.000 0.000 0.211 8 K C 1.528 178.131 176.600 0.005 0.000 1.075 8 K CA 0.196 56.511 56.287 0.047 0.000 1.141 8 K CB 0.892 33.391 32.500 -0.002 0.000 0.896 8 K HN 0.687 nan 8.250 nan 0.000 0.470 9 G N 0.337 109.156 108.800 0.031 0.000 2.510 9 G HA2 0.088 4.048 3.960 0.000 0.000 0.280 9 G HA3 0.088 4.048 3.960 0.000 0.000 0.280 9 G C 0.125 175.027 174.900 0.003 0.000 1.386 9 G CA -0.598 44.506 45.100 0.007 0.000 1.047 9 G HN 0.118 nan 8.290 nan 0.000 0.527 13 Q N 1.139 121.010 119.800 0.119 0.000 2.050 13 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 13 Q C 2.848 178.925 176.000 0.129 0.000 0.980 13 Q CA 1.996 57.849 55.803 0.084 0.000 0.840 13 Q CB -0.564 28.152 28.738 -0.036 0.000 0.898 13 Q HN 0.532 nan 8.270 nan 0.000 0.424 14 A N 0.542 123.409 122.820 0.077 0.000 1.930 14 A HA -0.103 4.217 4.320 0.000 0.000 0.217 14 A C 2.189 179.824 177.584 0.086 0.000 1.175 14 A CA 0.910 52.996 52.037 0.082 0.000 0.627 14 A CB -0.553 18.480 19.000 0.055 0.000 0.815 14 A HN 0.291 nan 8.150 nan 0.000 0.443 15 I N -0.418 120.143 120.570 -0.015 0.000 2.202 15 I HA -0.157 4.013 4.170 0.000 0.000 0.242 15 I C 2.722 178.899 176.117 0.100 0.000 1.091 15 I CA 1.129 62.329 61.300 -0.166 0.000 1.368 15 I CB -0.623 37.132 38.000 -0.408 0.000 1.058 15 I HN 0.376 nan 8.210 nan 0.000 0.410 16 G N -0.188 108.741 108.800 0.214 0.000 2.442 16 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 16 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 16 G C 1.486 176.549 174.900 0.271 0.000 1.141 16 G CA 1.321 46.581 45.100 0.267 0.000 0.763 16 G HN 0.459 nan 8.290 nan 0.000 0.554 17 H N 1.150 120.313 119.070 0.155 0.000 2.353 17 H HA -0.064 4.492 4.556 0.000 0.000 0.298 17 H C 2.402 177.754 175.328 0.041 0.000 1.103 17 H CA 2.124 58.220 56.048 0.080 0.000 1.293 17 H CB -0.211 29.575 29.762 0.039 0.000 1.372 17 H HN 0.279 nan 8.280 nan 0.000 0.501 18 N N -0.600 118.025 118.700 -0.125 0.000 2.171 18 N HA -0.119 4.621 4.740 0.000 0.000 0.184 18 N C 1.626 177.011 175.510 -0.210 0.000 1.021 18 N CA 1.151 54.046 53.050 -0.258 0.000 0.854 18 N CB -0.257 38.111 38.487 -0.198 0.000 0.994 18 N HN 0.316 nan 8.380 nan 0.000 0.426 19 F N 2.129 122.078 119.950 -0.002 0.000 2.216 19 F HA -0.057 4.470 4.527 0.000 0.000 0.300 19 F C 2.401 178.212 175.800 0.017 0.000 1.085 19 F CA 0.846 58.892 58.000 0.076 0.000 1.326 19 F CB -0.308 38.719 39.000 0.045 0.000 1.027 19 F HN 0.048 nan 8.300 nan 0.000 0.497 20 E N 0.551 120.806 120.200 0.092 0.000 2.028 20 E HA -0.193 4.157 4.350 0.000 0.000 0.191 20 E C 2.315 178.812 176.600 -0.172 0.000 0.988 20 E CA 1.642 58.016 56.400 -0.044 0.000 0.799 20 E CB -0.378 29.308 29.700 -0.023 0.000 0.755 20 E HN 0.545 nan 8.360 nan 0.000 0.447 21 I N -1.583 118.843 120.570 -0.240 0.000 2.756 21 I HA -0.023 4.147 4.170 0.000 0.000 0.262 21 I C 2.106 178.095 176.117 -0.214 0.000 1.225 21 I CA 1.005 62.148 61.300 -0.262 0.000 1.472 21 I CB -0.178 37.621 38.000 -0.335 0.000 1.094 21 I HN -0.099 nan 8.210 nan 0.000 0.454 22 A N 1.385 124.108 122.820 -0.161 0.000 2.235 22 A HA 0.379 4.699 4.320 0.000 0.000 0.208 22 A C 1.880 179.207 177.584 -0.429 0.000 1.172 22 A CA 0.701 52.660 52.037 -0.131 0.000 0.786 22 A CB -0.811 18.233 19.000 0.074 0.000 0.804 22 A HN 0.897 nan 8.150 nan 0.000 0.479 23 G N -1.248 107.263 108.800 -0.482 0.000 2.131 23 G HA2 -0.168 3.792 3.960 0.000 0.000 0.223 23 G HA3 -0.168 3.792 3.960 0.000 0.000 0.223 23 G C -0.035 174.620 174.900 -0.409 0.000 0.990 23 G CA 0.153 44.888 45.100 -0.609 0.000 0.671 23 G HN 0.655 nan 8.290 nan 0.000 0.521 24 H N -0.265 118.835 119.070 0.050 0.000 2.559 24 H HA 0.637 5.193 4.556 0.000 0.000 0.343 24 H C 0.052 175.406 175.328 0.043 0.000 1.209 24 H CA -0.532 55.574 56.048 0.098 0.000 1.287 24 H CB 1.537 31.371 29.762 0.120 0.000 1.650 24 H HN 0.232 nan 8.280 nan 0.000 0.567 25 E N 1.157 121.459 120.200 0.170 0.000 2.081 25 E HA 0.317 4.667 4.350 0.000 0.000 0.281 25 E C -1.371 175.210 176.600 -0.031 0.000 0.986 25 E CA -0.481 55.959 56.400 0.067 0.000 0.796 25 E CB 0.295 30.031 29.700 0.059 0.000 1.085 25 E HN 0.253 nan 8.360 nan 0.000 0.398 26 V N 4.782 124.649 119.914 -0.077 0.000 2.384 26 V HA 0.445 4.565 4.120 0.000 0.000 0.287 26 V C -0.162 175.750 176.094 -0.303 0.000 1.020 26 V CA -0.726 61.429 62.300 -0.240 0.000 0.850 26 V CB 1.856 33.524 31.823 -0.259 0.000 0.987 26 V HN 0.720 nan 8.190 nan 0.000 0.436 27 T N 4.820 119.121 114.554 -0.421 0.000 2.797 27 T HA 0.665 5.015 4.350 0.000 0.000 0.279 27 T C -1.008 173.256 174.700 -0.727 0.000 0.991 27 T CA -0.283 61.542 62.100 -0.459 0.000 0.979 27 T CB 0.879 69.520 68.868 -0.378 0.000 0.943 27 T HN 0.416 nan 8.240 nan 0.000 0.444 28 Y N 1.549 121.498 120.300 -0.585 0.000 2.377 28 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 28 Y C -0.652 174.798 175.900 -0.750 0.000 1.011 28 Y CA -1.092 56.700 58.100 -0.514 0.000 1.093 28 Y CB 1.255 39.562 38.460 -0.255 0.000 1.201 28 Y HN 0.566 nan 8.280 nan 0.000 0.455 29 Y N 0.206 120.472 120.300 -0.057 0.000 2.457 29 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 29 Y C 0.577 176.544 175.900 0.113 0.000 0.994 29 Y CA -1.657 56.429 58.100 -0.025 0.000 1.031 29 Y CB 1.717 40.076 38.460 -0.168 0.000 1.246 29 Y HN 0.769 nan 8.280 nan 0.000 0.449 30 G N 0.283 109.251 108.800 0.280 0.000 2.636 30 G HA2 0.272 4.232 3.960 0.000 0.000 0.246 30 G HA3 0.272 4.232 3.960 0.000 0.000 0.246 30 G C 0.948 176.042 174.900 0.324 0.000 1.216 30 G CA 0.038 45.283 45.100 0.242 0.000 0.854 30 G HN 0.799 nan 8.290 nan 0.000 0.572 31 S N -0.172 115.675 115.700 0.245 0.000 2.419 31 S HA -0.082 4.388 4.470 0.000 0.000 0.233 31 S C 1.668 176.363 174.600 0.159 0.000 1.016 31 S CA 1.127 59.443 58.200 0.194 0.000 0.974 31 S CB -0.024 63.228 63.200 0.087 0.000 0.786 31 S HN 0.457 nan 8.310 nan 0.000 0.492 32 K N 1.227 121.711 120.400 0.141 0.000 2.393 32 K HA 0.268 4.588 4.320 0.000 0.000 0.193 32 K C -0.386 176.292 176.600 0.131 0.000 1.026 32 K CA 0.079 56.429 56.287 0.106 0.000 1.064 32 K CB -0.196 32.347 32.500 0.071 0.000 0.833 32 K HN 0.464 nan 8.250 nan 0.000 0.521 33 D N 1.579 122.093 120.400 0.190 0.000 2.329 33 D HA 0.022 4.662 4.640 0.000 0.000 0.246 33 D C 0.015 176.413 176.300 0.163 0.000 1.111 33 D CA -0.041 54.075 54.000 0.192 0.000 0.941 33 D CB 0.824 41.794 40.800 0.284 0.000 1.169 33 D HN -0.089 nan 8.370 nan 0.000 0.441 34 Q N 0.365 120.221 119.800 0.094 0.000 2.294 34 Q HA 0.431 4.771 4.340 0.000 0.000 0.257 34 Q C -1.029 174.825 176.000 -0.244 0.000 0.955 34 Q CA -0.736 55.089 55.803 0.036 0.000 0.936 34 Q CB 0.750 29.513 28.738 0.042 0.000 1.188 34 Q HN 0.457 nan 8.270 nan 0.000 0.420 35 A N 3.856 126.462 122.820 -0.357 0.000 2.539 35 A HA 0.145 4.465 4.320 0.000 0.000 0.306 35 A C 1.059 178.391 177.584 -0.420 0.000 1.392 35 A CA -0.124 51.264 52.037 -1.082 0.000 1.060 35 A CB -0.228 18.208 19.000 -0.941 0.000 1.134 35 A HN 0.951 nan 8.150 nan 0.000 0.542 36 T N -0.476 113.915 114.554 -0.273 0.000 2.995 36 T HA 0.055 4.405 4.350 0.000 0.000 0.269 36 T C 0.845 175.552 174.700 0.012 0.000 1.091 36 T CA 1.254 63.340 62.100 -0.024 0.000 1.128 36 T CB -0.548 68.356 68.868 0.060 0.000 0.891 36 T HN 0.912 nan 8.240 nan 0.000 0.492 37 T N -0.267 114.306 114.554 0.032 0.000 2.909 37 T HA 0.698 5.048 4.350 0.000 0.000 0.299 37 T C -1.102 173.597 174.700 -0.002 0.000 1.073 37 T CA -1.091 61.031 62.100 0.037 0.000 0.999 37 T CB 1.951 70.859 68.868 0.066 0.000 1.098 37 T HN 0.197 nan 8.240 nan 0.000 0.477 38 L N 2.315 123.524 121.223 -0.023 0.000 2.404 38 L HA 0.664 5.004 4.340 0.000 0.000 0.272 38 L C 0.965 177.813 176.870 -0.036 0.000 0.980 38 L CA -0.987 53.825 54.840 -0.046 0.000 0.836 38 L CB 1.834 43.870 42.059 -0.038 0.000 1.238 38 L HN 1.057 nan 8.230 nan 0.000 0.408 39 G N 0.763 109.526 108.800 -0.063 0.000 2.553 39 G HA2 0.078 4.038 3.960 0.000 0.000 0.278 39 G HA3 0.078 4.038 3.960 0.000 0.000 0.278 39 G C 0.537 175.405 174.900 -0.054 0.000 1.349 39 G CA -0.188 44.870 45.100 -0.069 0.000 1.037 39 G HN 0.785 nan 8.290 nan 0.000 0.508 40 E N -1.600 118.562 120.200 -0.062 0.000 2.208 40 E HA -0.001 4.349 4.350 0.000 0.000 0.193 40 E C 0.306 176.886 176.600 -0.032 0.000 0.988 40 E CA 0.432 56.808 56.400 -0.040 0.000 0.828 40 E CB -0.028 29.645 29.700 -0.044 0.000 0.763 40 E HN 0.332 nan 8.360 nan 0.000 0.478 41 I N 1.231 121.756 120.570 -0.076 0.000 2.466 41 I HA 0.235 4.405 4.170 0.000 0.000 0.289 41 I C -1.153 174.915 176.117 -0.082 0.000 1.026 41 I CA -0.948 60.322 61.300 -0.050 0.000 1.078 41 I CB 2.302 40.252 38.000 -0.083 0.000 1.249 41 I HN -0.239 nan 8.210 nan 0.000 0.429 42 V N 6.664 126.580 119.914 0.003 0.000 2.378 42 V HA 0.444 4.564 4.120 0.000 0.000 0.288 42 V C 0.222 176.380 176.094 0.107 0.000 1.016 42 V CA -0.544 61.777 62.300 0.036 0.000 0.840 42 V CB 1.548 33.432 31.823 0.101 0.000 0.994 42 V HN 0.432 nan 8.190 nan 0.000 0.431 46 V N -2.936 117.060 119.914 0.137 0.000 3.074 46 V HA 0.922 5.042 4.120 0.000 0.000 0.314 46 V C -2.845 173.311 176.094 0.104 0.000 1.117 46 V CA -2.614 59.752 62.300 0.109 0.000 1.014 46 V CB 0.956 32.831 31.823 0.087 0.000 1.057 46 V HN 0.197 nan 8.190 nan 0.000 0.438 47 P HA 0.107 nan 4.420 nan 0.000 0.269 47 P C 0.109 177.483 177.300 0.123 0.000 1.217 47 P CA 0.155 63.328 63.100 0.122 0.000 0.783 47 P CB 0.160 31.911 31.700 0.085 0.000 0.898 48 Y N 5.027 125.379 120.300 0.087 0.000 2.114 48 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 48 Y C -0.926 174.994 175.900 0.033 0.000 1.165 48 Y CA 2.047 60.178 58.100 0.052 0.000 1.148 48 Y CB -2.105 36.375 38.460 0.033 0.000 0.972 48 Y HN 0.407 nan 8.280 nan 0.000 0.504 49 P HA -0.130 nan 4.420 nan 0.000 0.221 49 P C 1.149 178.317 177.300 -0.220 0.000 1.145 49 P CA 2.079 65.021 63.100 -0.263 0.000 0.795 49 P CB -0.306 31.376 31.700 -0.030 0.000 0.775 50 A N -1.131 121.604 122.820 -0.141 0.000 2.119 50 A HA -0.027 4.293 4.320 0.000 0.000 0.216 50 A C 2.050 179.550 177.584 -0.140 0.000 1.152 50 A CA 0.630 52.604 52.037 -0.106 0.000 0.708 50 A CB -1.278 17.697 19.000 -0.041 0.000 0.805 50 A HN 0.111 nan 8.150 nan 0.000 0.460 51 L N -0.650 120.462 121.223 -0.185 0.000 1.989 51 L HA -0.235 4.105 4.340 0.000 0.000 0.211 51 L C 3.126 179.906 176.870 -0.150 0.000 1.071 51 L CA 1.349 56.098 54.840 -0.153 0.000 0.749 51 L CB -0.645 41.328 42.059 -0.144 0.000 0.890 51 L HN 0.429 nan 8.230 nan 0.000 0.431 52 A N -0.052 122.654 122.820 -0.191 0.000 1.908 52 A HA -0.197 4.123 4.320 0.000 0.000 0.218 52 A C 2.518 180.034 177.584 -0.113 0.000 1.181 52 A CA 1.880 53.835 52.037 -0.137 0.000 0.627 52 A CB -0.756 18.157 19.000 -0.145 0.000 0.818 52 A HN 0.433 nan 8.150 nan 0.000 0.445 53 A N -0.440 122.308 122.820 -0.121 0.000 1.902 53 A HA -0.031 4.289 4.320 0.000 0.000 0.217 53 A C 2.204 179.718 177.584 -0.116 0.000 1.181 53 A CA 1.492 53.465 52.037 -0.107 0.000 0.623 53 A CB -0.574 18.369 19.000 -0.096 0.000 0.818 53 A HN 0.470 nan 8.150 nan 0.000 0.443 54 L N -0.869 120.275 121.223 -0.131 0.000 2.027 54 L HA -0.186 4.154 4.340 0.000 0.000 0.206 54 L C 3.145 179.974 176.870 -0.068 0.000 1.074 54 L CA 1.036 55.788 54.840 -0.147 0.000 0.745 54 L CB -0.541 41.317 42.059 -0.336 0.000 0.898 54 L HN 0.449 nan 8.230 nan 0.000 0.433 55 A N 0.028 122.802 122.820 -0.077 0.000 1.908 55 A HA -0.295 4.025 4.320 0.000 0.000 0.218 55 A C 2.371 179.935 177.584 -0.033 0.000 1.181 55 A CA 2.199 54.216 52.037 -0.033 0.000 0.627 55 A CB -0.509 18.468 19.000 -0.038 0.000 0.818 55 A HN 0.340 nan 8.150 nan 0.000 0.445 56 K N -1.008 119.351 120.400 -0.067 0.000 2.057 56 K HA -0.238 4.082 4.320 0.000 0.000 0.207 56 K C 2.297 178.821 176.600 -0.127 0.000 1.049 56 K CA 1.774 58.012 56.287 -0.081 0.000 0.931 56 K CB -0.136 32.314 32.500 -0.084 0.000 0.714 56 K HN 0.460 nan 8.250 nan 0.000 0.440 57 Q N -0.529 119.150 119.800 -0.202 0.000 2.167 57 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 57 Q C 0.387 176.055 176.000 -0.554 0.000 0.970 57 Q CA 1.583 57.136 55.803 -0.417 0.000 0.855 57 Q CB 0.108 28.495 28.738 -0.585 0.000 0.911 57 Q HN 0.441 nan 8.270 nan 0.000 0.438 58 Y N -1.352 118.903 120.300 -0.076 0.000 2.660 58 Y HA 0.503 5.053 4.550 0.000 0.000 0.254 58 Y C 1.410 177.294 175.900 -0.028 0.000 1.176 58 Y CA -0.060 58.014 58.100 -0.042 0.000 1.195 58 Y CB -0.186 38.256 38.460 -0.031 0.000 1.190 58 Y HN 0.164 nan 8.280 nan 0.000 0.535 59 A N 0.386 123.237 122.820 0.051 0.000 1.892 59 A HA -0.282 4.038 4.320 0.000 0.000 0.218 59 A C 2.390 179.998 177.584 0.041 0.000 1.188 59 A CA 2.837 54.896 52.037 0.036 0.000 0.631 59 A CB -1.136 17.863 19.000 -0.000 0.000 0.822 59 A HN 0.473 nan 8.150 nan 0.000 0.447 60 T N -2.460 112.113 114.554 0.031 0.000 2.904 60 T HA -0.140 4.210 4.350 0.000 0.000 0.267 60 T C 1.755 176.484 174.700 0.048 0.000 1.059 60 T CA 1.472 63.590 62.100 0.029 0.000 1.137 60 T CB -0.416 68.461 68.868 0.015 0.000 0.879 60 T HN 0.621 nan 8.240 nan 0.000 0.467 61 Q N 0.512 120.360 119.800 0.081 0.000 2.297 61 Q HA 0.254 4.594 4.340 0.000 0.000 0.204 61 Q C 1.977 178.026 176.000 0.082 0.000 0.962 61 Q CA 0.687 56.547 55.803 0.096 0.000 0.879 61 Q CB -0.280 28.559 28.738 0.167 0.000 0.947 61 Q HN 0.500 nan 8.270 nan 0.000 0.462 62 L N 0.401 121.675 121.223 0.085 0.000 2.592 62 L HA 0.081 4.421 4.340 0.000 0.000 0.227 62 L C 0.176 177.072 176.870 0.044 0.000 1.127 62 L CA -0.048 54.831 54.840 0.066 0.000 0.884 62 L CB 0.142 42.246 42.059 0.075 0.000 1.065 62 L HN -0.003 nan 8.230 nan 0.000 0.457 63 K N 0.776 121.199 120.400 0.038 0.000 2.484 63 K HA 0.154 4.474 4.320 0.000 0.000 0.280 63 K C 1.168 177.781 176.600 0.023 0.000 1.013 63 K CA 0.768 57.071 56.287 0.026 0.000 1.029 63 K CB 0.316 32.829 32.500 0.022 0.000 0.902 63 K HN 0.233 nan 8.250 nan 0.000 0.481 64 G N 2.422 111.234 108.800 0.020 0.000 2.148 64 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 64 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 64 G C -0.215 174.696 174.900 0.019 0.000 0.981 64 G CA 0.293 45.403 45.100 0.017 0.000 0.670 64 G HN 0.537 nan 8.290 nan 0.000 0.528 65 K N -0.539 119.875 120.400 0.023 0.000 2.221 65 K HA 0.685 5.005 4.320 0.000 0.000 0.243 65 K C 0.290 176.908 176.600 0.030 0.000 0.968 65 K CA -1.084 55.218 56.287 0.025 0.000 0.846 65 K CB 1.723 34.239 32.500 0.026 0.000 1.141 65 K HN 0.138 nan 8.250 nan 0.000 0.434 66 I N 2.387 122.979 120.570 0.036 0.000 2.396 66 I HA 0.080 4.250 4.170 0.000 0.000 0.289 66 I C -0.575 175.574 176.117 0.054 0.000 1.056 66 I CA -0.494 60.835 61.300 0.047 0.000 1.365 66 I CB 0.812 38.861 38.000 0.080 0.000 1.407 66 I HN 0.109 nan 8.210 nan 0.000 0.509 67 V N 7.734 127.673 119.914 0.043 0.000 2.407 67 V HA 0.310 4.430 4.120 0.000 0.000 0.291 67 V C -0.101 176.023 176.094 0.050 0.000 1.018 67 V CA -0.671 61.664 62.300 0.058 0.000 0.842 67 V CB 1.779 33.632 31.823 0.051 0.000 0.996 67 V HN 0.371 nan 8.190 nan 0.000 0.426 68 V N 3.563 123.532 119.914 0.091 0.000 2.347 68 V HA 0.367 4.487 4.120 0.000 0.000 0.280 68 V C -0.271 175.903 176.094 0.134 0.000 1.021 68 V CA -0.509 61.847 62.300 0.093 0.000 0.847 68 V CB 1.746 33.682 31.823 0.189 0.000 0.990 68 V HN 0.937 nan 8.190 nan 0.000 0.444 69 D N 4.499 124.958 120.400 0.099 0.000 2.313 69 D HA 0.281 4.921 4.640 0.000 0.000 0.239 69 D C 0.758 177.150 176.300 0.153 0.000 1.142 69 D CA -0.405 53.667 54.000 0.119 0.000 0.847 69 D CB 1.203 42.057 40.800 0.091 0.000 1.082 69 D HN 0.593 nan 8.370 nan 0.000 0.480 70 I N 1.045 121.735 120.570 0.199 0.000 3.956 70 I HA 0.207 4.377 4.170 0.000 0.000 0.333 70 I C 0.445 176.682 176.117 0.201 0.000 1.302 70 I CA -0.447 60.998 61.300 0.242 0.000 1.122 70 I CB -0.137 38.038 38.000 0.291 0.000 1.013 70 I HN 0.242 nan 8.210 nan 0.000 0.405 71 T N 0.074 114.733 114.554 0.174 0.000 2.926 71 T HA 0.209 4.559 4.350 0.000 0.000 0.307 71 T C 0.195 174.969 174.700 0.124 0.000 1.059 71 T CA -0.433 61.769 62.100 0.170 0.000 1.122 71 T CB 0.697 69.688 68.868 0.206 0.000 0.972 71 T HN 0.257 nan 8.240 nan 0.000 0.545 72 N N 3.887 122.653 118.700 0.110 0.000 2.621 72 N HA 0.260 5.000 4.740 0.000 0.000 0.237 72 N C -2.483 172.957 175.510 -0.117 0.000 0.997 72 N CA -1.469 51.591 53.050 0.017 0.000 0.918 72 N CB 1.706 40.236 38.487 0.071 0.000 1.122 72 N HN 0.577 nan 8.380 nan 0.000 0.510 73 P HA 0.117 nan 4.420 nan 0.000 0.230 73 P C -0.147 176.798 177.300 -0.591 0.000 1.791 73 P CA -0.382 62.492 63.100 -0.377 0.000 1.020 73 P CB -0.017 31.335 31.700 -0.580 0.000 1.977 74 L N 1.850 122.580 121.223 -0.823 0.000 2.452 74 L HA 0.192 4.532 4.340 0.000 0.000 0.267 74 L C 1.236 177.498 176.870 -1.013 0.000 1.188 74 L CA 0.181 54.323 54.840 -1.163 0.000 0.821 74 L CB -0.077 40.967 42.059 -1.693 0.000 1.102 74 L HN 0.156 nan 8.230 nan 0.000 0.470 75 N N 1.409 119.664 118.700 -0.742 0.000 2.415 75 N HA 0.005 4.745 4.740 0.000 0.000 0.250 75 N C 0.500 175.750 175.510 -0.433 0.000 1.127 75 N CA 0.199 52.995 53.050 -0.422 0.000 0.945 75 N CB 0.180 38.522 38.487 -0.242 0.000 1.196 75 N HN 0.374 nan 8.380 nan 0.000 0.499 76 F N 1.342 121.213 119.950 -0.131 0.000 2.502 76 F HA 0.006 4.533 4.527 0.000 0.000 0.298 76 F C 1.701 177.609 175.800 0.181 0.000 1.111 76 F CA 0.312 58.291 58.000 -0.035 0.000 1.445 76 F CB 0.204 39.220 39.000 0.028 0.000 1.081 76 F HN 0.390 nan 8.300 nan 0.000 0.558 77 D N -0.723 119.822 120.400 0.241 0.000 2.149 77 D HA -0.117 4.523 4.640 0.000 0.000 0.201 77 D C 2.426 178.856 176.300 0.216 0.000 0.972 77 D CA 2.042 56.166 54.000 0.208 0.000 0.835 77 D CB -0.537 40.340 40.800 0.127 0.000 0.966 77 D HN 0.317 nan 8.370 nan 0.000 0.476 78 T N -4.833 109.828 114.554 0.179 0.000 3.015 78 T HA -0.033 4.317 4.350 0.000 0.000 0.250 78 T C 0.737 175.636 174.700 0.331 0.000 1.057 78 T CA -0.054 62.161 62.100 0.192 0.000 1.066 78 T CB -0.323 68.609 68.868 0.108 0.000 0.959 78 T HN 0.162 nan 8.240 nan 0.000 0.488 79 W N 1.521 122.855 121.300 0.057 0.000 4.973 79 W HA -0.170 4.490 4.660 -0.000 0.000 0.350 79 W C 0.314 176.965 176.519 0.220 0.000 1.280 79 W CA 0.891 58.304 57.345 0.114 0.000 0.854 79 W CB -1.839 27.729 29.460 0.180 0.000 2.367 79 W HN 0.487 nan 8.180 nan 0.000 1.511 80 D N -0.714 119.845 120.400 0.265 0.000 2.539 80 D HA 0.084 4.724 4.640 0.000 0.000 0.232 80 D C -0.021 176.419 176.300 0.233 0.000 1.256 80 D CA 0.407 54.595 54.000 0.313 0.000 0.810 80 D CB 0.456 41.376 40.800 0.199 0.000 1.090 80 D HN 0.075 nan 8.370 nan 0.000 0.519 81 D N -0.213 120.179 120.400 -0.014 0.000 2.653 81 D HA 0.253 4.893 4.640 0.000 0.000 0.258 81 D C -0.618 175.386 176.300 -0.493 0.000 1.252 81 D CA -0.513 53.403 54.000 -0.140 0.000 0.777 81 D CB 1.531 42.269 40.800 -0.103 0.000 1.339 81 D HN -0.057 nan 8.370 nan 0.000 0.422 82 L N 0.499 121.476 121.223 -0.410 0.000 2.358 82 L HA 0.435 4.775 4.340 0.000 0.000 0.268 82 L C 1.355 178.020 176.870 -0.342 0.000 1.032 82 L CA -0.892 53.662 54.840 -0.476 0.000 0.805 82 L CB 1.757 43.583 42.059 -0.388 0.000 1.253 82 L HN 0.319 nan 8.230 nan 0.000 0.452 83 V N -0.618 119.058 119.914 -0.397 0.000 3.342 83 V HA 0.212 4.332 4.120 0.000 0.000 0.322 83 V C 0.123 176.024 176.094 -0.322 0.000 1.370 83 V CA -0.272 61.839 62.300 -0.316 0.000 1.170 83 V CB 0.134 31.785 31.823 -0.288 0.000 1.101 83 V HN 0.447 nan 8.190 nan 0.000 0.442 84 V N -3.474 116.253 119.914 -0.310 0.000 3.046 84 V HA 0.805 4.925 4.120 0.000 0.000 0.316 84 V C -2.663 173.357 176.094 -0.124 0.000 1.104 84 V CA -2.569 59.603 62.300 -0.212 0.000 1.006 84 V CB 1.072 32.750 31.823 -0.242 0.000 1.058 84 V HN 0.194 nan 8.190 nan 0.000 0.440 85 P HA 0.293 nan 4.420 nan 0.000 0.267 85 P C 0.765 178.037 177.300 -0.046 0.000 1.200 85 P CA 0.405 63.477 63.100 -0.046 0.000 0.772 85 P CB 0.828 32.513 31.700 -0.024 0.000 0.855 86 A N 2.585 125.385 122.820 -0.034 0.000 2.019 86 A HA -0.167 4.153 4.320 0.000 0.000 0.219 86 A C 1.260 178.835 177.584 -0.016 0.000 1.164 86 A CA 1.822 53.845 52.037 -0.023 0.000 0.644 86 A CB -0.908 18.085 19.000 -0.013 0.000 0.805 86 A HN 0.668 nan 8.150 nan 0.000 0.449 87 D N -1.617 118.774 120.400 -0.015 0.000 2.427 87 D HA 0.289 4.929 4.640 0.000 0.000 0.224 87 D C 0.334 176.627 176.300 -0.011 0.000 1.157 87 D CA 0.560 54.554 54.000 -0.011 0.000 0.828 87 D CB -0.034 40.761 40.800 -0.008 0.000 0.974 87 D HN 0.172 nan 8.370 nan 0.000 0.498 88 S N -0.851 114.839 115.700 -0.017 0.000 2.973 88 S HA 0.780 5.250 4.470 0.000 0.000 0.317 88 S C -1.578 173.009 174.600 -0.023 0.000 1.196 88 S CA -0.098 58.093 58.200 -0.015 0.000 0.894 88 S CB 0.978 64.171 63.200 -0.010 0.000 1.292 88 S HN 0.388 nan 8.310 nan 0.000 0.614 89 S N -0.400 115.290 115.700 -0.017 0.000 2.587 89 S HA 0.705 5.175 4.470 0.000 0.000 0.269 89 S C 0.563 175.167 174.600 0.006 0.000 1.154 89 S CA -0.096 58.092 58.200 -0.021 0.000 0.824 89 S CB 0.746 63.942 63.200 -0.006 0.000 1.118 89 S HN 1.308 nan 8.310 nan 0.000 0.462 90 A N 1.245 124.074 122.820 0.014 0.000 1.933 90 A HA 0.272 4.592 4.320 0.000 0.000 0.218 90 A C 2.280 179.935 177.584 0.119 0.000 1.175 90 A CA 2.053 54.174 52.037 0.140 0.000 0.628 90 A CB -1.541 17.594 19.000 0.225 0.000 0.814 90 A HN 1.632 nan 8.150 nan 0.000 0.444 91 A N -0.760 122.102 122.820 0.070 0.000 1.902 91 A HA -0.210 4.110 4.320 0.000 0.000 0.217 91 A C 2.110 179.715 177.584 0.035 0.000 1.181 91 A CA 1.678 53.744 52.037 0.049 0.000 0.623 91 A CB -0.549 18.467 19.000 0.026 0.000 0.818 91 A HN 0.643 nan 8.150 nan 0.000 0.443 92 Q N -0.502 119.315 119.800 0.027 0.000 2.124 92 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 92 Q C 1.980 177.997 176.000 0.027 0.000 0.977 92 Q CA 1.668 57.483 55.803 0.019 0.000 0.850 92 Q CB -0.180 28.565 28.738 0.011 0.000 0.901 92 Q HN 0.777 nan 8.270 nan 0.000 0.429 93 E N 0.367 120.594 120.200 0.045 0.000 2.077 93 E HA -0.212 4.138 4.350 0.000 0.000 0.193 93 E C 1.939 178.562 176.600 0.037 0.000 0.989 93 E CA 0.904 57.334 56.400 0.051 0.000 0.800 93 E CB -0.109 29.648 29.700 0.095 0.000 0.746 93 E HN 0.174 nan 8.360 nan 0.000 0.452 94 L N 1.201 122.449 121.223 0.042 0.000 2.083 94 L HA -0.213 4.127 4.340 0.000 0.000 0.209 94 L C 2.371 179.251 176.870 0.016 0.000 1.083 94 L CA 1.725 56.579 54.840 0.024 0.000 0.752 94 L CB -0.308 41.770 42.059 0.031 0.000 0.899 94 L HN 0.012 nan 8.230 nan 0.000 0.433 95 Q N -1.041 118.769 119.800 0.017 0.000 2.167 95 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 95 Q C 2.136 178.141 176.000 0.009 0.000 0.970 95 Q CA 1.520 57.329 55.803 0.011 0.000 0.855 95 Q CB -0.159 28.584 28.738 0.008 0.000 0.911 95 Q HN 0.507 nan 8.270 nan 0.000 0.438 96 Q N -0.137 119.669 119.800 0.010 0.000 2.119 96 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 96 Q C 1.853 177.856 176.000 0.004 0.000 0.972 96 Q CA 1.584 57.391 55.803 0.007 0.000 0.847 96 Q CB -0.200 28.543 28.738 0.009 0.000 0.903 96 Q HN 0.626 nan 8.270 nan 0.000 0.433 97 Q N -0.147 119.655 119.800 0.004 0.000 2.172 97 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 97 Q C 0.219 176.218 176.000 -0.001 0.000 0.964 97 Q CA 0.559 56.361 55.803 -0.002 0.000 0.855 97 Q CB 0.352 29.084 28.738 -0.009 0.000 0.918 97 Q HN 0.233 nan 8.270 nan 0.000 0.444 98 L N 2.053 123.279 121.223 0.004 0.000 2.679 98 L HA 0.285 4.625 4.340 0.000 0.000 0.238 98 L C -1.881 174.994 176.870 0.008 0.000 1.330 98 L CA -1.304 53.541 54.840 0.008 0.000 0.935 98 L CB 1.065 43.131 42.059 0.013 0.000 1.243 98 L HN 0.073 nan 8.230 nan 0.000 0.484 99 P HA -0.144 nan 4.420 nan 0.000 0.222 99 P C 0.376 177.680 177.300 0.007 0.000 1.147 99 P CA 1.157 64.260 63.100 0.006 0.000 0.790 99 P CB 0.390 32.092 31.700 0.004 0.000 0.780 100 D N -0.875 119.530 120.400 0.009 0.000 2.340 100 D HA 0.102 4.742 4.640 0.000 0.000 0.217 100 D C 0.384 176.692 176.300 0.014 0.000 1.081 100 D CA 0.361 54.367 54.000 0.011 0.000 0.842 100 D CB 0.287 41.094 40.800 0.011 0.000 0.934 100 D HN 0.122 nan 8.370 nan 0.000 0.511 101 S N 0.406 116.115 115.700 0.015 0.000 2.651 101 S HA 0.373 4.843 4.470 0.000 0.000 0.291 101 S C 0.003 174.612 174.600 0.013 0.000 1.141 101 S CA -0.712 57.499 58.200 0.018 0.000 1.027 101 S CB 1.891 65.105 63.200 0.023 0.000 1.043 101 S HN -0.101 nan 8.310 nan 0.000 0.530 102 Q N 1.680 121.488 119.800 0.014 0.000 2.503 102 Q HA 0.383 4.723 4.340 0.000 0.000 0.227 102 Q C -0.931 175.069 176.000 -0.000 0.000 1.109 102 Q CA -0.161 55.646 55.803 0.007 0.000 0.922 102 Q CB 0.508 29.253 28.738 0.012 0.000 1.249 102 Q HN 0.371 nan 8.270 nan 0.000 0.530 103 V N 4.293 124.204 119.914 -0.004 0.000 2.508 103 V HA 0.247 4.367 4.120 0.000 0.000 0.281 103 V C 0.111 176.181 176.094 -0.041 0.000 1.041 103 V CA -0.171 62.123 62.300 -0.010 0.000 1.016 103 V CB 0.283 32.107 31.823 0.001 0.000 0.984 103 V HN 0.611 nan 8.190 nan 0.000 0.478 104 L N 4.219 125.398 121.223 -0.072 0.000 2.333 104 L HA 0.648 4.988 4.340 0.000 0.000 0.269 104 L C -0.320 176.483 176.870 -0.112 0.000 1.010 104 L CA -1.042 53.713 54.840 -0.142 0.000 0.818 104 L CB 2.046 43.917 42.059 -0.312 0.000 1.306 104 L HN 0.442 nan 8.230 nan 0.000 0.430 105 K N 1.862 122.194 120.400 -0.113 0.000 2.240 105 K HA 0.798 5.118 4.320 0.000 0.000 0.271 105 K C -1.153 175.372 176.600 -0.126 0.000 1.018 105 K CA -0.090 56.160 56.287 -0.062 0.000 0.874 105 K CB 1.527 34.012 32.500 -0.026 0.000 1.098 105 K HN 0.708 nan 8.250 nan 0.000 0.458 106 A N 3.032 125.807 122.820 -0.077 0.000 2.604 106 A HA 0.646 4.966 4.320 0.000 0.000 0.295 106 A C -0.743 176.899 177.584 0.097 0.000 1.067 106 A CA -0.560 51.373 52.037 -0.174 0.000 0.683 106 A CB 0.226 18.916 19.000 -0.517 0.000 1.281 106 A HN 0.705 nan 8.150 nan 0.000 0.407 107 F N -0.354 119.681 119.950 0.142 0.000 2.619 107 F HA -0.303 4.224 4.527 0.000 0.000 0.425 107 F C 1.871 177.757 175.800 0.143 0.000 0.575 107 F CA 1.334 59.430 58.000 0.160 0.000 1.289 107 F CB -1.503 37.616 39.000 0.198 0.000 1.859 107 F HN 0.825 nan 8.300 nan 0.000 0.280 108 N N 1.092 119.946 118.700 0.257 0.000 2.459 108 N HA -0.091 4.649 4.740 0.000 0.000 0.181 108 N C 1.303 176.922 175.510 0.181 0.000 1.046 108 N CA 1.767 54.947 53.050 0.217 0.000 0.904 108 N CB -0.522 38.062 38.487 0.162 0.000 0.964 108 N HN 0.593 nan 8.380 nan 0.000 0.444 109 T N -2.616 112.022 114.554 0.140 0.000 3.086 109 T HA 0.073 4.423 4.350 0.000 0.000 0.250 109 T C 0.618 175.324 174.700 0.010 0.000 1.074 109 T CA -0.055 62.092 62.100 0.079 0.000 0.988 109 T CB -0.546 68.377 68.868 0.092 0.000 0.988 109 T HN 0.289 nan 8.240 nan 0.000 0.530 110 T N 0.714 115.333 114.554 0.108 0.000 2.788 110 T HA 0.638 4.988 4.350 0.000 0.000 0.296 110 T C -0.463 174.377 174.700 0.234 0.000 1.009 110 T CA -0.950 61.221 62.100 0.119 0.000 0.949 110 T CB 0.185 69.189 68.868 0.227 0.000 0.946 110 T HN 0.011 nan 8.240 nan 0.000 0.453 111 F N 2.007 122.054 119.950 0.161 0.000 2.553 111 F HA 0.427 4.955 4.527 0.000 0.000 0.356 111 F C 1.930 177.827 175.800 0.163 0.000 1.142 111 F CA -0.793 57.323 58.000 0.194 0.000 1.322 111 F CB -0.104 39.029 39.000 0.220 0.000 1.126 111 F HN 0.801 nan 8.300 nan 0.000 0.599 112 A N 2.815 125.842 122.820 0.344 0.000 1.917 112 A HA -0.164 4.156 4.320 0.000 0.000 0.219 112 A C 2.245 179.922 177.584 0.155 0.000 1.182 112 A CA 2.182 54.332 52.037 0.188 0.000 0.633 112 A CB -1.294 17.771 19.000 0.108 0.000 0.819 112 A HN 0.845 nan 8.150 nan 0.000 0.448 113 A N -0.602 122.321 122.820 0.172 0.000 1.972 113 A HA -0.081 4.239 4.320 0.000 0.000 0.219 113 A C 2.389 180.053 177.584 0.133 0.000 1.169 113 A CA 2.434 54.546 52.037 0.125 0.000 0.635 113 A CB -1.272 17.807 19.000 0.132 0.000 0.810 113 A HN 0.866 nan 8.150 nan 0.000 0.446 114 T N -2.194 112.471 114.554 0.186 0.000 2.985 114 T HA 0.056 4.406 4.350 0.000 0.000 0.266 114 T C 1.766 176.553 174.700 0.144 0.000 1.076 114 T CA 1.187 63.380 62.100 0.155 0.000 1.135 114 T CB -0.399 68.563 68.868 0.157 0.000 0.890 114 T HN 0.301 nan 8.240 nan 0.000 0.480 115 L N 0.124 121.443 121.223 0.161 0.000 2.095 115 L HA 0.009 4.349 4.340 0.000 0.000 0.204 115 L C 3.324 180.286 176.870 0.153 0.000 1.080 115 L CA 0.875 55.812 54.840 0.163 0.000 0.759 115 L CB -0.514 41.639 42.059 0.156 0.000 0.914 115 L HN 0.179 nan 8.230 nan 0.000 0.439 116 Q N 0.028 119.876 119.800 0.080 0.000 2.050 116 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 116 Q C 2.479 178.471 176.000 -0.014 0.000 0.980 116 Q CA 2.133 57.905 55.803 -0.052 0.000 0.840 116 Q CB -0.356 28.315 28.738 -0.112 0.000 0.898 116 Q HN 0.605 nan 8.270 nan 0.000 0.424 117 S N -1.633 114.091 115.700 0.041 0.000 2.470 117 S HA 0.140 4.610 4.470 0.000 0.000 0.225 117 S C 1.529 176.181 174.600 0.087 0.000 1.006 117 S CA 0.903 59.135 58.200 0.054 0.000 0.934 117 S CB 0.332 63.562 63.200 0.050 0.000 0.778 117 S HN 0.498 nan 8.310 nan 0.000 0.517 118 G N 0.395 109.258 108.800 0.106 0.000 2.179 118 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 118 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 118 G C -0.186 174.766 174.900 0.086 0.000 0.977 118 G CA 0.345 45.507 45.100 0.104 0.000 0.641 118 G HN 0.646 nan 8.290 nan 0.000 0.533 119 Q N -1.020 118.828 119.800 0.080 0.000 2.423 119 Q HA 0.590 4.930 4.340 0.000 0.000 0.278 119 Q C -0.578 175.466 176.000 0.074 0.000 1.097 119 Q CA -1.020 54.824 55.803 0.069 0.000 0.809 119 Q CB 2.975 31.748 28.738 0.058 0.000 1.391 119 Q HN 0.165 nan 8.270 nan 0.000 0.428 120 V N 3.155 123.107 119.914 0.064 0.000 2.338 120 V HA 0.047 4.167 4.120 0.000 0.000 0.255 120 V C 0.368 176.497 176.094 0.058 0.000 1.082 120 V CA -0.295 62.042 62.300 0.062 0.000 0.951 120 V CB -0.112 31.738 31.823 0.045 0.000 1.102 120 V HN 0.832 nan 8.190 nan 0.000 0.489 121 N N 4.568 123.310 118.700 0.070 0.000 2.698 121 N HA -0.235 4.505 4.740 0.000 0.000 0.258 121 N C 1.277 176.815 175.510 0.047 0.000 0.978 121 N CA 1.489 54.576 53.050 0.061 0.000 0.777 121 N CB -0.988 37.535 38.487 0.059 0.000 0.907 121 N HN 1.346 nan 8.380 nan 0.000 0.543 122 G N -0.768 108.061 108.800 0.047 0.000 2.180 122 G HA2 -0.375 3.585 3.960 0.000 0.000 0.263 122 G HA3 -0.375 3.585 3.960 0.000 0.000 0.263 122 G C 0.996 175.918 174.900 0.036 0.000 0.989 122 G CA 1.089 46.212 45.100 0.039 0.000 0.692 122 G HN 0.630 nan 8.290 nan 0.000 0.526 123 K N -0.931 119.491 120.400 0.037 0.000 2.329 123 K HA 0.186 4.506 4.320 0.000 0.000 0.198 123 K C 0.413 177.032 176.600 0.032 0.000 1.085 123 K CA 0.548 56.855 56.287 0.032 0.000 0.961 123 K CB 0.431 32.950 32.500 0.031 0.000 0.971 123 K HN 0.345 nan 8.250 nan 0.000 0.502 124 E N 0.482 120.704 120.200 0.037 0.000 2.383 124 E HA 0.283 4.633 4.350 0.000 0.000 0.275 124 E C -2.845 173.780 176.600 0.041 0.000 0.918 124 E CA -2.375 54.046 56.400 0.036 0.000 0.764 124 E CB 1.910 31.631 29.700 0.035 0.000 1.252 124 E HN -0.112 nan 8.360 nan 0.000 0.449 125 P HA 0.051 nan 4.420 nan 0.000 0.271 125 P C -0.182 177.147 177.300 0.049 0.000 1.216 125 P CA -0.083 63.044 63.100 0.045 0.000 0.776 125 P CB 0.311 32.033 31.700 0.036 0.000 0.881 126 T N 2.611 117.203 114.554 0.062 0.000 2.930 126 T HA 0.245 4.595 4.350 0.000 0.000 0.306 126 T C 0.289 175.027 174.700 0.064 0.000 1.045 126 T CA 0.520 62.663 62.100 0.072 0.000 1.134 126 T CB -0.178 68.749 68.868 0.098 0.000 0.961 126 T HN 0.359 nan 8.240 nan 0.000 0.545 127 T N 2.724 117.314 114.554 0.061 0.000 2.879 127 T HA 0.430 4.780 4.350 0.000 0.000 0.290 127 T C -0.230 174.496 174.700 0.044 0.000 0.993 127 T CA -0.608 61.519 62.100 0.044 0.000 0.975 127 T CB 1.215 70.103 68.868 0.033 0.000 0.981 127 T HN 0.332 nan 8.240 nan 0.000 0.439 128 V N 4.857 124.784 119.914 0.021 0.000 2.498 128 V HA 0.395 4.515 4.120 0.000 0.000 0.279 128 V C -0.035 176.043 176.094 -0.027 0.000 1.048 128 V CA -0.686 61.593 62.300 -0.035 0.000 0.967 128 V CB 0.898 32.632 31.823 -0.149 0.000 0.988 128 V HN 0.711 nan 8.190 nan 0.000 0.473 129 L N 5.676 126.877 121.223 -0.037 0.000 2.280 129 L HA 0.582 4.922 4.340 0.000 0.000 0.287 129 L C -0.393 176.435 176.870 -0.070 0.000 1.023 129 L CA -0.471 54.351 54.840 -0.029 0.000 0.819 129 L CB 1.692 43.745 42.059 -0.010 0.000 1.212 129 L HN 0.470 nan 8.230 nan 0.000 0.420 130 V N 3.828 123.699 119.914 -0.071 0.000 2.409 130 V HA 0.807 4.927 4.120 0.000 0.000 0.291 130 V C -0.062 175.968 176.094 -0.106 0.000 1.020 130 V CA -0.208 62.005 62.300 -0.146 0.000 0.848 130 V CB 1.546 33.249 31.823 -0.200 0.000 0.990 130 V HN 0.820 nan 8.190 nan 0.000 0.430 131 A N 4.837 127.591 122.820 -0.110 0.000 2.325 131 A HA 1.045 5.365 4.320 0.000 0.000 0.333 131 A C 0.197 177.730 177.584 -0.085 0.000 1.155 131 A CA 0.075 52.068 52.037 -0.073 0.000 0.814 131 A CB 1.615 20.586 19.000 -0.047 0.000 1.206 131 A HN 1.940 nan 8.150 nan 0.000 0.482 132 G N 0.271 109.036 108.800 -0.057 0.000 2.411 132 G HA2 0.359 4.320 3.960 0.000 0.000 0.295 132 G HA3 0.359 4.320 3.960 0.000 0.000 0.295 132 G C -0.372 174.510 174.900 -0.029 0.000 1.542 132 G CA -0.567 44.504 45.100 -0.050 0.000 0.814 132 G HN 0.436 nan 8.290 nan 0.000 0.557 133 N N -0.149 118.539 118.700 -0.020 0.000 2.250 133 N HA 0.000 4.740 4.740 0.000 0.000 0.181 133 N C 0.185 175.691 175.510 -0.006 0.000 1.017 133 N CA 0.656 53.700 53.050 -0.011 0.000 0.866 133 N CB 0.311 38.794 38.487 -0.007 0.000 0.985 133 N HN 0.577 nan 8.380 nan 0.000 0.429 134 D N 1.279 121.676 120.400 -0.005 0.000 2.347 134 D HA 0.049 4.689 4.640 0.000 0.000 0.235 134 D C -0.026 176.279 176.300 0.008 0.000 1.149 134 D CA -0.271 53.731 54.000 0.003 0.000 0.850 134 D CB 0.919 41.722 40.800 0.006 0.000 1.061 134 D HN -0.076 nan 8.370 nan 0.000 0.487 135 D N 1.426 121.832 120.400 0.010 0.000 2.144 135 D HA -0.183 4.457 4.640 0.000 0.000 0.199 135 D C 2.057 178.373 176.300 0.028 0.000 0.984 135 D CA 1.270 55.280 54.000 0.016 0.000 0.834 135 D CB 0.010 40.818 40.800 0.014 0.000 0.955 135 D HN 0.501 nan 8.370 nan 0.000 0.465 136 S N 0.386 116.102 115.700 0.026 0.000 2.382 136 S HA -0.084 4.386 4.470 0.000 0.000 0.228 136 S C 2.143 176.772 174.600 0.048 0.000 1.027 136 S CA 1.171 59.391 58.200 0.033 0.000 0.991 136 S CB -0.325 62.890 63.200 0.025 0.000 0.823 136 S HN 0.238 nan 8.310 nan 0.000 0.469 137 A N 2.351 125.197 122.820 0.043 0.000 1.898 137 A HA 0.001 4.321 4.320 0.000 0.000 0.216 137 A C 2.270 179.910 177.584 0.093 0.000 1.181 137 A CA 1.435 53.507 52.037 0.058 0.000 0.620 137 A CB -0.575 18.445 19.000 0.032 0.000 0.819 137 A HN 0.581 nan 8.150 nan 0.000 0.442 138 K N -0.489 119.950 120.400 0.064 0.000 2.097 138 K HA -0.190 4.130 4.320 0.000 0.000 0.206 138 K C 2.301 178.996 176.600 0.158 0.000 1.049 138 K CA 1.709 58.052 56.287 0.093 0.000 0.933 138 K CB -0.206 32.317 32.500 0.038 0.000 0.717 138 K HN 0.609 nan 8.250 nan 0.000 0.442 139 Q N 0.234 120.098 119.800 0.107 0.000 2.084 139 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 139 Q C 2.121 178.191 176.000 0.118 0.000 0.978 139 Q CA 1.270 57.133 55.803 0.101 0.000 0.844 139 Q CB 0.012 28.790 28.738 0.066 0.000 0.898 139 Q HN 0.238 nan 8.270 nan 0.000 0.426 140 R N -0.384 120.188 120.500 0.120 0.000 2.075 140 R HA -0.118 4.222 4.340 0.000 0.000 0.232 140 R C 2.112 178.503 176.300 0.151 0.000 1.126 140 R CA 1.247 57.413 56.100 0.110 0.000 0.963 140 R CB -0.344 30.007 30.300 0.085 0.000 0.858 140 R HN 0.227 nan 8.270 nan 0.000 0.435 141 F N 1.697 121.684 119.950 0.063 0.000 2.095 141 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 141 F C 2.120 177.993 175.800 0.123 0.000 1.104 141 F CA 1.836 59.900 58.000 0.107 0.000 1.232 141 F CB -0.438 38.615 39.000 0.088 0.000 0.987 141 F HN -0.126 nan 8.300 nan 0.000 0.475 142 T N 0.062 114.722 114.554 0.176 0.000 2.720 142 T HA -0.190 4.160 4.350 0.000 0.000 0.268 142 T C 2.158 176.874 174.700 0.026 0.000 1.037 142 T CA 1.695 63.831 62.100 0.061 0.000 1.144 142 T CB -0.389 68.555 68.868 0.127 0.000 0.864 142 T HN 0.153 nan 8.240 nan 0.000 0.444 143 R N 1.011 121.557 120.500 0.076 0.000 2.120 143 R HA 0.172 4.512 4.340 0.000 0.000 0.234 143 R C 2.853 179.237 176.300 0.140 0.000 1.123 143 R CA 0.899 57.071 56.100 0.120 0.000 0.975 143 R CB -1.308 29.061 30.300 0.114 0.000 0.866 143 R HN 0.599 nan 8.270 nan 0.000 0.446 144 A N 0.133 122.988 122.820 0.059 0.000 2.067 144 A HA 0.124 4.444 4.320 0.000 0.000 0.219 144 A C 2.024 179.719 177.584 0.184 0.000 1.158 144 A CA 1.042 53.110 52.037 0.051 0.000 0.661 144 A CB -0.195 18.798 19.000 -0.011 0.000 0.801 144 A HN 0.396 nan 8.150 nan 0.000 0.452 145 L N -1.525 119.685 121.223 -0.022 0.000 2.640 145 L HA 0.160 4.500 4.340 0.000 0.000 0.230 145 L C 2.579 179.479 176.870 0.050 0.000 1.123 145 L CA 0.462 55.235 54.840 -0.112 0.000 0.900 145 L CB -0.058 41.810 42.059 -0.318 0.000 1.146 145 L HN 0.365 nan 8.230 nan 0.000 0.484 146 A N -0.029 122.878 122.820 0.146 0.000 1.978 146 A HA -0.205 4.115 4.320 0.000 0.000 0.220 146 A C 1.648 179.421 177.584 0.316 0.000 1.170 146 A CA 1.682 53.835 52.037 0.194 0.000 0.636 146 A CB -0.245 18.916 19.000 0.268 0.000 0.810 146 A HN 0.343 nan 8.150 nan 0.000 0.448 147 D N -0.202 120.419 120.400 0.368 0.000 2.339 147 D HA 0.056 4.696 4.640 0.000 0.000 0.217 147 D C 0.947 177.415 176.300 0.280 0.000 1.050 147 D CA 0.761 54.992 54.000 0.386 0.000 0.856 147 D CB 0.130 41.117 40.800 0.312 0.000 0.922 147 D HN 0.549 nan 8.370 nan 0.000 0.518 148 S N 0.471 116.299 115.700 0.213 0.000 2.707 148 S HA 0.363 4.833 4.470 0.000 0.000 0.276 148 S C -2.038 172.681 174.600 0.198 0.000 1.179 148 S CA -1.001 57.260 58.200 0.101 0.000 0.992 148 S CB 2.094 65.276 63.200 -0.029 0.000 1.030 148 S HN -0.278 nan 8.310 nan 0.000 0.554 149 P HA 0.243 nan 4.420 nan 0.000 0.245 149 P C -0.297 177.056 177.300 0.087 0.000 1.212 149 P CA 0.309 63.497 63.100 0.146 0.000 0.774 149 P CB -0.138 31.625 31.700 0.105 0.000 0.999 150 L N 0.089 121.348 121.223 0.060 0.000 2.371 150 L HA 0.208 4.548 4.340 0.000 0.000 0.272 150 L C 0.963 177.843 176.870 0.017 0.000 1.124 150 L CA -0.643 54.224 54.840 0.045 0.000 0.816 150 L CB 0.446 42.534 42.059 0.048 0.000 1.129 150 L HN -0.119 nan 8.230 nan 0.000 0.448 151 E N 1.960 122.170 120.200 0.017 0.000 2.313 151 E HA 0.449 4.799 4.350 0.000 0.000 0.272 151 E C -0.891 175.713 176.600 0.007 0.000 1.038 151 E CA -0.403 55.998 56.400 0.002 0.000 0.863 151 E CB 2.383 32.086 29.700 0.005 0.000 1.060 151 E HN 0.198 nan 8.360 nan 0.000 0.402 152 V N 2.756 122.674 119.914 0.006 0.000 2.623 152 V HA 0.348 4.468 4.120 0.000 0.000 0.304 152 V C -0.262 175.848 176.094 0.027 0.000 1.054 152 V CA -0.804 61.510 62.300 0.023 0.000 0.882 152 V CB 1.862 33.706 31.823 0.035 0.000 1.002 152 V HN 0.482 nan 8.190 nan 0.000 0.424 153 K N 1.946 122.362 120.400 0.025 0.000 2.375 153 K HA 0.485 4.805 4.320 0.000 0.000 0.249 153 K C -1.229 175.381 176.600 0.017 0.000 0.942 153 K CA -0.952 55.345 56.287 0.017 0.000 0.806 153 K CB 2.417 34.921 32.500 0.006 0.000 1.227 153 K HN 0.662 nan 8.250 nan 0.000 0.430 154 D N 1.561 121.969 120.400 0.014 0.000 2.339 154 D HA 0.171 4.811 4.640 0.000 0.000 0.241 154 D C 0.235 176.531 176.300 -0.006 0.000 1.183 154 D CA -0.150 53.853 54.000 0.006 0.000 0.859 154 D CB 1.378 42.185 40.800 0.011 0.000 1.067 154 D HN 0.613 nan 8.370 nan 0.000 0.484 155 A N 2.999 125.809 122.820 -0.017 0.000 2.238 155 A HA 0.528 4.848 4.320 0.000 0.000 0.208 155 A C 1.201 178.773 177.584 -0.019 0.000 1.177 155 A CA 0.756 52.781 52.037 -0.020 0.000 0.804 155 A CB -0.477 18.508 19.000 -0.025 0.000 0.823 155 A HN 0.905 nan 8.150 nan 0.000 0.482 156 G N -0.574 108.216 108.800 -0.018 0.000 2.447 156 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 156 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 156 G C -0.647 174.241 174.900 -0.019 0.000 1.261 156 G CA -0.549 44.542 45.100 -0.015 0.000 1.000 156 G HN 0.243 nan 8.290 nan 0.000 0.515 157 K N -0.517 119.874 120.400 -0.015 0.000 2.132 157 K HA 0.360 4.680 4.320 0.000 0.000 0.240 157 K C 1.634 178.223 176.600 -0.018 0.000 1.036 157 K CA -0.499 55.779 56.287 -0.015 0.000 0.888 157 K CB 0.605 33.099 32.500 -0.011 0.000 1.071 157 K HN 0.510 nan 8.250 nan 0.000 0.502 158 L N 2.054 123.266 121.223 -0.018 0.000 2.191 158 L HA -0.155 4.185 4.340 0.000 0.000 0.212 158 L C 2.269 179.131 176.870 -0.012 0.000 1.103 158 L CA 1.800 56.629 54.840 -0.018 0.000 0.769 158 L CB -0.418 41.632 42.059 -0.014 0.000 0.908 158 L HN 0.627 nan 8.230 nan 0.000 0.438 159 K N -0.885 119.509 120.400 -0.010 0.000 2.160 159 K HA -0.210 4.110 4.320 0.000 0.000 0.206 159 K C 1.875 178.470 176.600 -0.009 0.000 1.047 159 K CA 1.083 57.365 56.287 -0.008 0.000 0.930 159 K CB -0.008 32.488 32.500 -0.007 0.000 0.720 159 K HN 0.207 nan 8.250 nan 0.000 0.450 160 R N -0.031 120.462 120.500 -0.012 0.000 2.328 160 R HA -0.023 4.317 4.340 0.000 0.000 0.207 160 R C 1.929 178.223 176.300 -0.009 0.000 1.056 160 R CA 0.828 56.921 56.100 -0.012 0.000 1.016 160 R CB -0.505 29.786 30.300 -0.015 0.000 0.872 160 R HN 0.300 nan 8.270 nan 0.000 0.471 161 A N 1.176 123.990 122.820 -0.009 0.000 2.024 161 A HA -0.191 4.129 4.320 0.000 0.000 0.220 161 A C 2.257 179.841 177.584 0.001 0.000 1.164 161 A CA 1.301 53.336 52.037 -0.003 0.000 0.643 161 A CB -0.465 18.534 19.000 -0.002 0.000 0.806 161 A HN 0.260 nan 8.150 nan 0.000 0.451 162 R N -0.193 120.305 120.500 -0.003 0.000 2.073 162 R HA -0.199 4.141 4.340 0.000 0.000 0.234 162 R C 1.789 178.093 176.300 0.007 0.000 1.134 162 R CA 2.008 58.106 56.100 -0.003 0.000 0.952 162 R CB -0.242 30.055 30.300 -0.005 0.000 0.850 162 R HN 0.470 nan 8.270 nan 0.000 0.433 163 E N 0.615 120.817 120.200 0.003 0.000 2.107 163 E HA -0.098 4.252 4.350 0.000 0.000 0.191 163 E C 1.963 178.573 176.600 0.016 0.000 0.982 163 E CA 0.965 57.368 56.400 0.005 0.000 0.809 163 E CB -0.102 29.593 29.700 -0.008 0.000 0.756 163 E HN 0.342 nan 8.360 nan 0.000 0.459 164 L N 0.622 121.855 121.223 0.017 0.000 2.046 164 L HA -0.200 4.140 4.340 0.000 0.000 0.208 164 L C 2.212 179.117 176.870 0.059 0.000 1.077 164 L CA 1.401 56.261 54.840 0.033 0.000 0.747 164 L CB -0.371 41.702 42.059 0.023 0.000 0.896 164 L HN 0.176 nan 8.230 nan 0.000 0.432 165 E N 0.265 120.492 120.200 0.046 0.000 2.110 165 E HA -0.095 4.255 4.350 0.000 0.000 0.193 165 E C 1.219 177.881 176.600 0.103 0.000 0.988 165 E CA 0.562 56.993 56.400 0.053 0.000 0.804 165 E CB -0.065 29.637 29.700 0.003 0.000 0.745 165 E HN 0.488 nan 8.360 nan 0.000 0.458 174 L N 1.842 123.067 121.223 0.004 0.000 2.093 174 L HA 0.231 4.571 4.340 0.000 0.000 0.208 174 L C 3.263 180.038 176.870 -0.159 0.000 1.085 174 L CA 1.807 56.611 54.840 -0.060 0.000 0.755 174 L CB -0.581 41.440 42.059 -0.064 0.000 0.904 174 L HN 0.573 nan 8.230 nan 0.000 0.435 175 A N -0.111 122.523 122.820 -0.310 0.000 1.898 175 A HA -0.115 4.205 4.320 0.000 0.000 0.216 175 A C 2.519 179.830 177.584 -0.456 0.000 1.181 175 A CA 1.511 53.114 52.037 -0.723 0.000 0.620 175 A CB -0.638 17.256 19.000 -1.842 0.000 0.819 175 A HN 0.384 nan 8.150 nan 0.000 0.442 176 A N 0.365 123.083 122.820 -0.170 0.000 1.933 176 A HA -0.089 4.231 4.320 0.000 0.000 0.218 176 A C 2.374 179.932 177.584 -0.044 0.000 1.175 176 A CA 2.183 54.220 52.037 0.000 0.000 0.628 176 A CB -0.850 18.093 19.000 -0.095 0.000 0.814 176 A HN 1.046 nan 8.150 nan 0.000 0.444 177 S N -1.211 114.458 115.700 -0.052 0.000 2.603 177 S HA 0.075 4.545 4.470 0.000 0.000 0.220 177 S C 0.495 175.069 174.600 -0.043 0.000 0.967 177 S CA 0.829 59.006 58.200 -0.039 0.000 0.920 177 S CB -0.420 62.765 63.200 -0.025 0.000 0.773 177 S HN 0.608 nan 8.310 nan 0.000 0.529 178 E N -0.271 119.890 120.200 -0.066 0.000 3.496 178 E HA -0.283 4.067 4.350 0.000 0.000 0.300 178 E C 0.778 177.345 176.600 -0.055 0.000 0.877 178 E CA 1.010 57.375 56.400 -0.058 0.000 1.050 178 E CB -1.843 27.846 29.700 -0.019 0.000 1.532 178 E HN 0.743 nan 8.360 nan 0.000 0.447 179 Q N -0.116 119.647 119.800 -0.062 0.000 2.311 179 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 179 Q C 1.452 177.420 176.000 -0.053 0.000 0.954 179 Q CA 1.294 57.070 55.803 -0.044 0.000 0.885 179 Q CB 0.112 28.832 28.738 -0.030 0.000 0.963 179 Q HN 0.581 nan 8.270 nan 0.000 0.471 180 I N -4.651 115.862 120.570 -0.096 0.000 3.145 180 I HA 0.745 4.915 4.170 0.000 0.000 0.313 180 I C -0.115 175.906 176.117 -0.162 0.000 1.122 180 I CA -1.410 59.830 61.300 -0.100 0.000 0.987 180 I CB 1.758 39.692 38.000 -0.109 0.000 1.236 180 I HN -0.188 nan 8.210 nan 0.000 0.453 181 G N 0.705 109.439 108.800 -0.110 0.000 2.521 181 G HA2 0.380 4.340 3.960 0.000 0.000 0.323 181 G HA3 0.380 4.340 3.960 0.000 0.000 0.323 181 G C -1.036 173.771 174.900 -0.155 0.000 1.211 181 G CA -0.690 44.335 45.100 -0.125 0.000 0.979 181 G HN 0.860 nan 8.290 nan 0.000 0.490 182 W N -0.675 120.580 121.300 -0.076 0.000 3.180 182 W HA 0.149 4.809 4.660 0.000 0.000 0.254 182 W C 2.275 178.796 176.519 0.003 0.000 1.318 182 W CA 0.745 57.926 57.345 -0.273 0.000 1.608 182 W CB 0.357 29.595 29.460 -0.369 0.000 1.124 182 W HN 0.581 nan 8.180 nan 0.000 0.694 183 T N -3.943 110.762 114.554 0.251 0.000 3.054 183 T HA 0.413 4.763 4.350 0.000 0.000 0.255 183 T C 1.025 175.850 174.700 0.208 0.000 1.035 183 T CA 0.377 62.611 62.100 0.224 0.000 0.941 183 T CB 0.055 69.004 68.868 0.136 0.000 1.026 183 T HN -0.024 nan 8.240 nan 0.000 0.533 184 G N 0.059 108.987 108.800 0.214 0.000 3.019 184 G HA2 0.709 4.669 3.960 0.000 0.000 0.152 184 G HA3 0.709 4.669 3.960 0.000 0.000 0.152 184 G C 0.448 175.374 174.900 0.043 0.000 1.320 184 G CA -0.272 44.893 45.100 0.109 0.000 1.013 184 G HN 1.087 nan 8.290 nan 0.000 0.593 185 G N -1.538 107.193 108.800 -0.115 0.000 2.341 185 G HA2 0.191 4.151 3.960 0.000 0.000 0.196 185 G HA3 0.191 4.151 3.960 0.000 0.000 0.196 185 G C -1.008 173.721 174.900 -0.286 0.000 1.231 185 G CA -0.455 44.379 45.100 -0.442 0.000 1.155 185 G HN 0.735 nan 8.290 nan 0.000 0.529 186 F N 2.342 122.195 119.950 -0.163 0.000 2.413 186 F HA 0.684 5.211 4.527 0.000 0.000 0.359 186 F C 1.085 176.844 175.800 -0.068 0.000 1.122 186 F CA -0.458 57.483 58.000 -0.098 0.000 1.160 186 F CB 1.045 39.986 39.000 -0.099 0.000 1.146 186 F HN 0.818 nan 8.300 nan 0.000 0.514 187 A N 3.453 126.358 122.820 0.141 0.000 2.309 187 A HA 0.652 4.972 4.320 0.000 0.000 0.298 187 A C -0.540 177.084 177.584 0.066 0.000 1.165 187 A CA -0.627 51.457 52.037 0.078 0.000 0.821 187 A CB 0.554 19.588 19.000 0.056 0.000 1.102 187 A HN 0.501 nan 8.150 nan 0.000 0.500 188 V N 3.985 123.927 119.914 0.047 0.000 2.353 188 V HA 0.262 4.382 4.120 0.000 0.000 0.264 188 V C -0.128 175.976 176.094 0.016 0.000 1.049 188 V CA -0.265 62.050 62.300 0.025 0.000 0.896 188 V CB 0.758 32.593 31.823 0.021 0.000 1.025 188 V HN 0.573 nan 8.190 nan 0.000 0.475 189 V N 6.095 126.014 119.914 0.009 0.000 2.398 189 V HA 0.359 4.479 4.120 0.000 0.000 0.286 189 V C 0.561 176.654 176.094 -0.001 0.000 1.026 189 V CA -0.971 61.332 62.300 0.006 0.000 0.868 189 V CB 1.434 33.261 31.823 0.007 0.000 0.982 189 V HN 0.800 nan 8.190 nan 0.000 0.443 190 K N 0.000 120.400 120.400 -0.001 0.000 2.780 190 K HA 0.000 4.320 4.320 0.000 0.000 0.191 190 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 190 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543