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 2if6_1_A DATA FIRST_RESID 19 DATA SEQUENCE WQPQTGDIIF QISRSSQSKA IQLATHSDYS HTGMLVMRNK KPYVFEAVGP DATA SEQUENCE VKYTPLKQWI AHGEKGKYVV RRVEGGLSVE QQQKLAQTAK RYLGKPYDFS DATA SEQUENCE FSWSDDRQYC SEVVWKVYQN ALGMRVGEQQ KLKEFDLSNP LVQAKLKERY DATA SEQUENCE GKNIPLEETV VSPQAVFDAP QLTTVAKEWP LF 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 19 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.557 176.519 0.064 0.000 1.175 19 W CA 0.000 57.393 57.345 0.080 0.000 1.226 19 W CB 0.000 29.534 29.460 0.122 0.000 1.126 20 Q N 7.239 126.907 119.800 -0.220 0.000 2.431 20 Q HA 0.429 4.768 4.340 -0.001 0.000 0.249 20 Q C -2.164 173.434 176.000 -0.670 0.000 1.025 20 Q CA -1.876 53.697 55.803 -0.385 0.000 0.835 20 Q CB 1.449 30.108 28.738 -0.131 0.000 1.207 20 Q HN 0.069 nan 8.270 nan 0.000 0.490 21 P HA -0.067 nan 4.420 nan 0.000 0.264 21 P C -1.235 175.912 177.300 -0.255 0.000 1.183 21 P CA 0.582 63.195 63.100 -0.811 0.000 0.763 21 P CB 0.557 31.775 31.700 -0.803 0.000 0.807 22 Q N 0.674 120.459 119.800 -0.024 0.000 2.397 22 Q HA 0.352 4.691 4.340 -0.001 0.000 0.275 22 Q C -0.471 175.554 176.000 0.043 0.000 1.090 22 Q CA -0.806 55.002 55.803 0.009 0.000 0.809 22 Q CB 1.623 30.387 28.738 0.043 0.000 1.362 22 Q HN 0.283 nan 8.270 nan 0.000 0.431 23 T N 0.972 115.529 114.554 0.004 0.000 2.908 23 T HA 0.236 4.585 4.350 -0.001 0.000 0.301 23 T C 1.118 175.823 174.700 0.009 0.000 1.019 23 T CA 1.562 63.658 62.100 -0.007 0.000 1.152 23 T CB 0.191 69.030 68.868 -0.048 0.000 0.966 23 T HN 0.953 nan 8.240 nan 0.000 0.540 24 G N 3.401 112.212 108.800 0.019 0.000 2.258 24 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.233 24 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.233 24 G C -0.120 174.894 174.900 0.189 0.000 1.006 24 G CA -0.280 44.870 45.100 0.083 0.000 0.620 24 G HN 0.690 nan 8.290 nan 0.000 0.511 25 D N 0.998 121.492 120.400 0.157 0.000 2.493 25 D HA 0.391 5.030 4.640 -0.001 0.000 0.240 25 D C 0.884 177.231 176.300 0.079 0.000 1.142 25 D CA 0.506 54.604 54.000 0.164 0.000 0.872 25 D CB 0.664 41.650 40.800 0.310 0.000 1.173 25 D HN 0.442 nan 8.370 nan 0.000 0.467 26 I N 2.816 123.397 120.570 0.019 0.000 2.336 26 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 26 I C 0.255 176.246 176.117 -0.209 0.000 0.991 26 I CA -0.727 60.495 61.300 -0.129 0.000 1.227 26 I CB 1.394 39.320 38.000 -0.124 0.000 1.366 26 I HN 0.169 nan 8.210 nan 0.000 0.466 27 I N 6.128 126.443 120.570 -0.424 0.000 2.530 27 I HA 0.549 4.718 4.170 -0.001 0.000 0.297 27 I C -1.413 174.508 176.117 -0.327 0.000 1.011 27 I CA -0.431 60.707 61.300 -0.270 0.000 1.107 27 I CB 1.594 39.360 38.000 -0.390 0.000 1.285 27 I HN 0.362 nan 8.210 nan 0.000 0.436 28 F N 5.141 125.249 119.950 0.264 0.000 2.576 28 F HA 0.566 5.092 4.527 -0.001 0.000 0.313 28 F C -0.258 175.923 175.800 0.635 0.000 1.078 28 F CA -0.402 57.792 58.000 0.323 0.000 0.921 28 F CB 1.963 40.839 39.000 -0.208 0.000 1.232 28 F HN 0.444 nan 8.300 nan 0.000 0.459 29 Q N 1.008 121.277 119.800 0.782 0.000 2.648 29 Q HA 0.646 4.986 4.340 -0.001 0.000 0.300 29 Q C -1.862 174.444 176.000 0.511 0.000 0.954 29 Q CA -1.041 55.117 55.803 0.592 0.000 0.757 29 Q CB 2.429 31.257 28.738 0.151 0.000 1.482 29 Q HN 0.653 nan 8.270 nan 0.000 0.437 30 I N 2.201 122.929 120.570 0.263 0.000 2.297 30 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 30 I C 0.251 176.379 176.117 0.019 0.000 1.033 30 I CA -0.534 60.866 61.300 0.167 0.000 1.253 30 I CB 1.485 39.513 38.000 0.045 0.000 1.396 30 I HN 0.634 nan 8.210 nan 0.000 0.476 31 S N 5.587 121.316 115.700 0.049 0.000 2.563 31 S HA 0.119 4.588 4.470 -0.001 0.000 0.284 31 S C 1.150 175.669 174.600 -0.134 0.000 1.331 31 S CA -0.008 58.145 58.200 -0.079 0.000 1.047 31 S CB 0.488 63.673 63.200 -0.025 0.000 0.859 31 S HN 0.627 nan 8.310 nan 0.000 0.514 32 R N 1.682 122.033 120.500 -0.248 0.000 2.317 32 R HA 0.097 4.437 4.340 -0.001 0.000 0.208 32 R C 0.798 177.011 176.300 -0.145 0.000 0.914 32 R CA 0.168 56.143 56.100 -0.209 0.000 1.060 32 R CB 0.028 30.155 30.300 -0.289 0.000 1.015 32 R HN 0.753 nan 8.270 nan 0.000 0.498 33 S N 0.048 115.671 115.700 -0.129 0.000 2.584 33 S HA -0.016 4.453 4.470 -0.001 0.000 0.270 33 S C 1.399 175.975 174.600 -0.041 0.000 1.346 33 S CA -0.214 57.939 58.200 -0.079 0.000 1.018 33 S CB 1.553 64.706 63.200 -0.079 0.000 0.899 33 S HN 0.231 nan 8.310 nan 0.000 0.542 34 S N 0.889 116.575 115.700 -0.024 0.000 2.447 34 S HA -0.171 4.298 4.470 -0.001 0.000 0.233 34 S C 1.805 176.413 174.600 0.014 0.000 1.006 34 S CA 0.811 59.006 58.200 -0.009 0.000 0.957 34 S CB -0.688 62.506 63.200 -0.010 0.000 0.773 34 S HN 0.907 nan 8.310 nan 0.000 0.507 35 Q N 1.370 121.191 119.800 0.034 0.000 2.472 35 Q HA 0.122 4.461 4.340 -0.001 0.000 0.208 35 Q C 1.782 177.821 176.000 0.065 0.000 0.958 35 Q CA 1.060 56.904 55.803 0.069 0.000 0.932 35 Q CB -0.500 28.316 28.738 0.131 0.000 1.007 35 Q HN 0.520 nan 8.270 nan 0.000 0.508 36 S N 1.342 117.067 115.700 0.041 0.000 2.356 36 S HA -0.194 4.275 4.470 -0.001 0.000 0.223 36 S C 1.895 176.522 174.600 0.045 0.000 1.032 36 S CA 1.707 59.935 58.200 0.047 0.000 1.005 36 S CB -0.027 63.185 63.200 0.020 0.000 0.867 36 S HN 0.390 nan 8.310 nan 0.000 0.449 37 K N 1.435 121.852 120.400 0.029 0.000 2.026 37 K HA 0.133 4.452 4.320 -0.001 0.000 0.208 37 K C 2.094 178.712 176.600 0.031 0.000 1.048 37 K CA 1.534 57.835 56.287 0.024 0.000 0.929 37 K CB -0.986 31.522 32.500 0.013 0.000 0.713 37 K HN 0.352 nan 8.250 nan 0.000 0.439 38 A N 0.672 123.514 122.820 0.037 0.000 1.908 38 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 38 A C 2.266 179.868 177.584 0.030 0.000 1.181 38 A CA 1.863 53.925 52.037 0.041 0.000 0.627 38 A CB -0.739 18.293 19.000 0.054 0.000 0.818 38 A HN 0.358 nan 8.150 nan 0.000 0.445 39 I N -0.557 120.029 120.570 0.027 0.000 2.163 39 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 39 I C 2.848 178.973 176.117 0.014 0.000 1.085 39 I CA 1.748 63.043 61.300 -0.008 0.000 1.347 39 I CB -0.493 37.517 38.000 0.018 0.000 1.044 39 I HN 0.449 nan 8.210 nan 0.000 0.408 40 Q N 0.344 120.166 119.800 0.037 0.000 2.112 40 Q HA -0.224 4.115 4.340 -0.001 0.000 0.206 40 Q C 2.383 178.411 176.000 0.047 0.000 0.987 40 Q CA 1.537 57.358 55.803 0.031 0.000 0.858 40 Q CB -0.192 28.559 28.738 0.022 0.000 0.905 40 Q HN 0.542 nan 8.270 nan 0.000 0.420 41 L N -0.171 121.083 121.223 0.053 0.000 2.005 41 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 41 L C 2.505 179.480 176.870 0.174 0.000 1.072 41 L CA 0.917 55.807 54.840 0.083 0.000 0.744 41 L CB -0.569 41.522 42.059 0.054 0.000 0.895 41 L HN 0.206 nan 8.230 nan 0.000 0.433 42 A N -0.336 122.551 122.820 0.112 0.000 2.019 42 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 42 A C 2.166 179.852 177.584 0.170 0.000 1.164 42 A CA 2.183 54.291 52.037 0.117 0.000 0.644 42 A CB -0.735 18.271 19.000 0.009 0.000 0.805 42 A HN 0.536 nan 8.150 nan 0.000 0.449 43 T N -5.479 109.162 114.554 0.145 0.000 3.054 43 T HA 0.207 4.556 4.350 -0.001 0.000 0.255 43 T C 0.285 175.083 174.700 0.163 0.000 1.035 43 T CA 0.467 62.679 62.100 0.187 0.000 0.941 43 T CB -0.729 68.208 68.868 0.115 0.000 1.026 43 T HN 0.648 nan 8.240 nan 0.000 0.533 44 H N 0.430 119.517 119.070 0.027 0.000 2.672 44 H HA -0.116 4.439 4.556 -0.001 0.000 0.325 44 H C -0.275 174.995 175.328 -0.097 0.000 1.158 44 H CA 0.368 56.399 56.048 -0.029 0.000 1.134 44 H CB -1.521 28.227 29.762 -0.023 0.000 1.553 44 H HN 0.504 nan 8.280 nan 0.000 0.419 45 S N -0.630 115.054 115.700 -0.027 0.000 2.556 45 S HA 0.182 4.652 4.470 -0.001 0.000 0.271 45 S C 0.476 174.909 174.600 -0.277 0.000 1.135 45 S CA -0.857 57.210 58.200 -0.222 0.000 0.858 45 S CB 1.713 64.823 63.200 -0.149 0.000 1.114 45 S HN 0.270 nan 8.310 nan 0.000 0.468 46 D N 1.031 121.092 120.400 -0.565 0.000 2.317 46 D HA 0.081 4.720 4.640 -0.001 0.000 0.211 46 D C -0.404 175.790 176.300 -0.177 0.000 0.966 46 D CA 1.148 54.913 54.000 -0.391 0.000 0.876 46 D CB -0.032 40.460 40.800 -0.514 0.000 0.927 46 D HN 0.494 nan 8.370 nan 0.000 0.519 47 Y N 0.424 120.758 120.300 0.057 0.000 2.326 47 Y HA 0.271 4.821 4.550 0.000 0.000 0.337 47 Y C 1.362 177.400 175.900 0.229 0.000 1.023 47 Y CA -1.482 56.743 58.100 0.209 0.000 1.143 47 Y CB 1.355 39.934 38.460 0.199 0.000 1.183 47 Y HN -0.222 nan 8.280 nan 0.000 0.485 48 S N 0.088 116.039 115.700 0.419 0.000 2.733 48 S HA 0.247 4.716 4.470 -0.001 0.000 0.247 48 S C -0.472 174.367 174.600 0.398 0.000 1.043 48 S CA -0.155 58.233 58.200 0.314 0.000 1.066 48 S CB -0.166 63.152 63.200 0.197 0.000 1.045 48 S HN 0.731 nan 8.310 nan 0.000 0.586 49 H N 0.411 119.681 119.070 0.333 0.000 3.046 49 H HA 0.715 5.270 4.556 -0.002 0.000 0.363 49 H C -1.306 174.260 175.328 0.397 0.000 1.203 49 H CA 0.046 56.286 56.048 0.321 0.000 1.169 49 H CB 1.987 31.883 29.762 0.222 0.000 1.851 49 H HN 0.133 nan 8.280 nan 0.000 0.546 50 T N 2.149 116.569 114.554 -0.224 0.000 2.900 50 T HA 0.732 5.081 4.350 -0.001 0.000 0.303 50 T C -0.782 173.695 174.700 -0.372 0.000 1.142 50 T CA 0.094 62.027 62.100 -0.278 0.000 1.007 50 T CB 1.221 69.868 68.868 -0.367 0.000 1.156 50 T HN 0.927 nan 8.240 nan 0.000 0.490 51 G N 1.700 110.270 108.800 -0.383 0.000 2.687 51 G HA2 0.648 4.607 3.960 -0.001 0.000 0.291 51 G HA3 0.648 4.607 3.960 -0.001 0.000 0.291 51 G C -1.732 173.008 174.900 -0.267 0.000 1.420 51 G CA -0.698 44.223 45.100 -0.298 0.000 0.796 51 G HN 0.816 nan 8.290 nan 0.000 0.485 52 M N 1.175 120.742 119.600 -0.056 0.000 2.326 52 M HA 0.503 4.982 4.480 -0.001 0.000 0.306 52 M C -1.029 175.294 176.300 0.039 0.000 1.054 52 M CA -0.923 54.389 55.300 0.019 0.000 0.922 52 M CB 1.477 34.160 32.600 0.138 0.000 1.632 52 M HN 0.285 nan 8.290 nan 0.000 0.436 53 L N 4.782 126.017 121.223 0.020 0.000 2.453 53 L HA 0.291 4.630 4.340 -0.001 0.000 0.272 53 L C -0.687 176.221 176.870 0.063 0.000 1.182 53 L CA 0.136 55.006 54.840 0.051 0.000 0.858 53 L CB 0.903 43.022 42.059 0.101 0.000 1.120 53 L HN 0.527 nan 8.230 nan 0.000 0.474 54 V N 5.088 125.057 119.914 0.090 0.000 2.525 54 V HA 0.317 4.436 4.120 -0.001 0.000 0.299 54 V C 0.185 176.291 176.094 0.020 0.000 1.034 54 V CA -0.834 61.487 62.300 0.034 0.000 0.863 54 V CB 1.976 33.829 31.823 0.049 0.000 0.999 54 V HN 0.599 nan 8.190 nan 0.000 0.423 55 M N 5.252 124.839 119.600 -0.022 0.000 2.194 55 M HA 0.440 4.919 4.480 -0.001 0.000 0.347 55 M C 0.010 176.262 176.300 -0.080 0.000 1.439 55 M CA 0.283 55.569 55.300 -0.022 0.000 1.131 55 M CB -0.138 32.436 32.600 -0.042 0.000 1.733 55 M HN 0.491 nan 8.290 nan 0.000 0.467 56 R N 2.996 123.447 120.500 -0.081 0.000 2.360 56 R HA 0.366 4.705 4.340 -0.001 0.000 0.318 56 R C -0.001 176.239 176.300 -0.101 0.000 0.950 56 R CA -0.600 55.369 56.100 -0.217 0.000 0.837 56 R CB 0.895 30.854 30.300 -0.568 0.000 1.165 56 R HN 0.697 nan 8.270 nan 0.000 0.458 57 N N 3.729 122.373 118.700 -0.094 0.000 2.716 57 N HA -0.233 4.507 4.740 -0.001 0.000 0.250 57 N C -0.641 174.856 175.510 -0.022 0.000 1.033 57 N CA 0.862 53.882 53.050 -0.050 0.000 0.727 57 N CB -0.344 38.118 38.487 -0.042 0.000 0.950 57 N HN 0.764 nan 8.380 nan 0.000 0.541 58 K N -3.029 117.354 120.400 -0.029 0.000 3.407 58 K HA -0.188 4.131 4.320 -0.001 0.000 0.312 58 K C -0.324 176.268 176.600 -0.015 0.000 1.302 58 K CA 1.314 57.584 56.287 -0.028 0.000 0.931 58 K CB -1.374 31.106 32.500 -0.033 0.000 1.257 58 K HN 0.561 nan 8.250 nan 0.000 0.454 59 K N 1.208 121.631 120.400 0.038 0.000 2.221 59 K HA 0.341 4.660 4.320 -0.001 0.000 0.258 59 K C -2.540 174.125 176.600 0.109 0.000 0.944 59 K CA -2.042 54.281 56.287 0.060 0.000 0.823 59 K CB 2.056 34.650 32.500 0.156 0.000 1.113 59 K HN -0.189 nan 8.250 nan 0.000 0.431 60 P HA 0.119 nan 4.420 nan 0.000 0.287 60 P C -1.392 175.855 177.300 -0.090 0.000 1.294 60 P CA -0.029 63.049 63.100 -0.036 0.000 0.776 60 P CB 0.324 31.934 31.700 -0.150 0.000 0.889 61 Y N 0.953 121.228 120.300 -0.043 0.000 2.549 61 Y HA 0.439 4.988 4.550 -0.001 0.000 0.339 61 Y C 0.415 176.330 175.900 0.026 0.000 1.053 61 Y CA -1.275 56.833 58.100 0.014 0.000 1.105 61 Y CB 2.198 40.665 38.460 0.012 0.000 1.258 61 Y HN 0.031 nan 8.280 nan 0.000 0.478 62 V N 3.368 123.378 119.914 0.161 0.000 2.347 62 V HA 0.145 4.264 4.120 -0.001 0.000 0.280 62 V C -0.696 175.508 176.094 0.183 0.000 1.021 62 V CA -0.786 61.498 62.300 -0.028 0.000 0.847 62 V CB 0.676 32.145 31.823 -0.590 0.000 0.990 62 V HN 0.554 nan 8.190 nan 0.000 0.444 63 F N 6.242 126.236 119.950 0.073 0.000 2.471 63 F HA 0.520 5.046 4.527 -0.001 0.000 0.365 63 F C 0.461 176.253 175.800 -0.014 0.000 1.095 63 F CA -0.052 57.982 58.000 0.056 0.000 1.174 63 F CB 0.352 39.386 39.000 0.055 0.000 1.105 63 F HN 0.707 nan 8.300 nan 0.000 0.535 64 E N 4.399 124.332 120.200 -0.445 0.000 2.390 64 E HA 0.686 5.035 4.350 -0.001 0.000 0.277 64 E C -1.886 174.551 176.600 -0.272 0.000 0.939 64 E CA -1.478 54.776 56.400 -0.243 0.000 0.769 64 E CB 1.544 31.356 29.700 0.187 0.000 1.251 64 E HN 0.650 nan 8.360 nan 0.000 0.450 65 A N 1.737 124.496 122.820 -0.101 0.000 2.366 65 A HA 0.450 4.769 4.320 -0.001 0.000 0.322 65 A C 0.424 178.168 177.584 0.266 0.000 1.397 65 A CA -0.469 51.569 52.037 0.001 0.000 0.984 65 A CB -0.221 18.764 19.000 -0.025 0.000 1.149 65 A HN 0.843 nan 8.150 nan 0.000 0.540 66 V N 0.333 120.355 119.914 0.180 0.000 3.166 66 V HA 0.587 4.706 4.120 -0.001 0.000 0.332 66 V C 0.682 176.808 176.094 0.052 0.000 1.434 66 V CA 0.029 62.401 62.300 0.120 0.000 1.121 66 V CB -0.626 31.215 31.823 0.029 0.000 1.062 66 V HN 2.088 nan 8.190 nan 0.000 0.489 67 G N 2.144 111.028 108.800 0.139 0.000 2.502 67 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.273 67 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.273 67 G C -1.580 173.348 174.900 0.047 0.000 1.021 67 G CA 0.025 45.186 45.100 0.101 0.000 1.333 67 G HN 0.682 nan 8.290 nan 0.000 0.508 68 P HA 0.683 nan 4.420 nan 0.000 0.314 68 P C 0.300 177.585 177.300 -0.024 0.000 1.306 68 P CA -0.703 62.408 63.100 0.019 0.000 0.782 68 P CB 1.059 32.764 31.700 0.007 0.000 1.337 69 V N 0.652 120.524 119.914 -0.071 0.000 2.585 69 V HA 0.215 4.334 4.120 -0.001 0.000 0.296 69 V C 0.789 176.743 176.094 -0.234 0.000 1.035 69 V CA 0.696 62.866 62.300 -0.216 0.000 1.084 69 V CB -0.674 31.009 31.823 -0.233 0.000 0.953 69 V HN 0.769 nan 8.190 nan 0.000 0.483 70 K N 3.771 123.971 120.400 -0.334 0.000 2.615 70 K HA 0.497 4.816 4.320 -0.001 0.000 0.291 70 K C -2.019 174.449 176.600 -0.219 0.000 1.017 70 K CA -1.060 55.086 56.287 -0.235 0.000 0.882 70 K CB 1.316 33.786 32.500 -0.051 0.000 1.522 70 K HN 0.247 nan 8.250 nan 0.000 0.412 71 Y N 0.455 120.832 120.300 0.128 0.000 2.323 71 Y HA 0.417 4.967 4.550 -0.001 0.000 0.331 71 Y C -0.120 175.935 175.900 0.258 0.000 1.092 71 Y CA -0.331 57.895 58.100 0.210 0.000 1.150 71 Y CB 2.318 40.880 38.460 0.170 0.000 1.200 71 Y HN 0.500 nan 8.280 nan 0.000 0.472 72 T N 5.300 120.121 114.554 0.445 0.000 2.848 72 T HA 0.371 4.720 4.350 -0.001 0.000 0.285 72 T C -2.834 171.982 174.700 0.195 0.000 0.995 72 T CA -1.932 60.359 62.100 0.318 0.000 0.970 72 T CB 1.710 70.769 68.868 0.319 0.000 0.976 72 T HN 0.208 nan 8.240 nan 0.000 0.441 73 P HA 0.063 nan 4.420 nan 0.000 0.265 73 P C 0.901 178.147 177.300 -0.090 0.000 1.193 73 P CA -0.380 62.525 63.100 -0.325 0.000 0.765 73 P CB 0.486 32.026 31.700 -0.267 0.000 0.823 74 L N 5.255 126.396 121.223 -0.137 0.000 2.043 74 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 74 L C 2.141 179.056 176.870 0.074 0.000 1.075 74 L CA 2.013 56.855 54.840 0.002 0.000 0.752 74 L CB -0.852 41.172 42.059 -0.058 0.000 0.891 74 L HN 0.315 nan 8.230 nan 0.000 0.432 75 K N -0.915 119.489 120.400 0.006 0.000 2.026 75 K HA -0.276 4.043 4.320 -0.001 0.000 0.208 75 K C 2.227 178.869 176.600 0.071 0.000 1.048 75 K CA 1.949 58.256 56.287 0.033 0.000 0.929 75 K CB -0.279 32.221 32.500 0.000 0.000 0.713 75 K HN 0.640 nan 8.250 nan 0.000 0.439 76 Q N -0.506 119.333 119.800 0.064 0.000 2.079 76 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 76 Q C 1.945 178.021 176.000 0.127 0.000 0.974 76 Q CA 1.650 57.494 55.803 0.069 0.000 0.840 76 Q CB -0.351 28.410 28.738 0.039 0.000 0.898 76 Q HN 0.520 nan 8.270 nan 0.000 0.430 77 W N 1.180 122.489 121.300 0.015 0.000 2.318 77 W HA -0.205 4.455 4.660 -0.001 0.000 0.313 77 W C 1.794 178.369 176.519 0.093 0.000 1.221 77 W CA 1.926 59.311 57.345 0.067 0.000 1.266 77 W CB -0.189 29.309 29.460 0.062 0.000 1.150 77 W HN 0.165 nan 8.180 nan 0.000 0.496 78 I N 0.186 120.953 120.570 0.328 0.000 2.315 78 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 78 I C 2.541 178.686 176.117 0.046 0.000 1.117 78 I CA 1.241 62.654 61.300 0.187 0.000 1.404 78 I CB -0.961 37.106 38.000 0.112 0.000 1.071 78 I HN 0.064 nan 8.210 nan 0.000 0.419 79 A N -0.158 122.696 122.820 0.056 0.000 1.972 79 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 79 A C 2.105 179.697 177.584 0.014 0.000 1.169 79 A CA 1.698 53.756 52.037 0.035 0.000 0.635 79 A CB -0.862 18.165 19.000 0.045 0.000 0.810 79 A HN 0.456 nan 8.150 nan 0.000 0.446 80 H N -0.120 118.859 119.070 -0.151 0.000 2.524 80 H HA 0.195 4.751 4.556 -0.001 0.000 0.282 80 H C 1.310 176.495 175.328 -0.239 0.000 1.016 80 H CA 0.248 56.173 56.048 -0.205 0.000 1.270 80 H CB -0.407 29.192 29.762 -0.272 0.000 1.394 80 H HN 0.393 nan 8.280 nan 0.000 0.568 81 G N 0.278 108.926 108.800 -0.254 0.000 2.467 81 G HA2 0.068 4.027 3.960 -0.001 0.000 0.257 81 G HA3 0.068 4.027 3.960 -0.001 0.000 0.257 81 G C -0.626 174.148 174.900 -0.210 0.000 1.227 81 G CA -0.617 44.325 45.100 -0.263 0.000 0.835 81 G HN 0.476 nan 8.290 nan 0.000 0.556 82 E N 0.933 121.009 120.200 -0.207 0.000 2.480 82 E HA 0.020 4.369 4.350 -0.001 0.000 0.258 82 E C 0.249 176.728 176.600 -0.203 0.000 0.984 82 E CA 0.039 56.329 56.400 -0.184 0.000 0.930 82 E CB 0.167 29.773 29.700 -0.158 0.000 0.936 82 E HN 0.474 nan 8.360 nan 0.000 0.466 83 K N 2.627 122.931 120.400 -0.160 0.000 3.349 83 K HA -0.252 4.067 4.320 -0.001 0.000 0.310 83 K C 0.693 177.210 176.600 -0.140 0.000 1.267 83 K CA 0.926 57.120 56.287 -0.155 0.000 0.920 83 K CB -1.958 30.421 32.500 -0.202 0.000 1.240 83 K HN 1.010 nan 8.250 nan 0.000 0.453 84 G N 0.474 109.210 108.800 -0.106 0.000 2.166 84 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.260 84 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.260 84 G C 0.058 174.972 174.900 0.024 0.000 0.986 84 G CA 1.112 46.204 45.100 -0.013 0.000 0.683 84 G HN 0.402 nan 8.290 nan 0.000 0.527 85 K N -0.280 120.001 120.400 -0.199 0.000 2.270 85 K HA 0.564 4.883 4.320 -0.001 0.000 0.276 85 K C 0.005 176.578 176.600 -0.045 0.000 1.023 85 K CA 0.059 56.106 56.287 -0.398 0.000 0.955 85 K CB 0.619 32.392 32.500 -1.211 0.000 0.975 85 K HN 0.673 nan 8.250 nan 0.000 0.471 86 Y N -2.192 118.200 120.300 0.154 0.000 2.624 86 Y HA 0.629 5.179 4.550 -0.001 0.000 0.334 86 Y C -1.695 174.536 175.900 0.551 0.000 1.155 86 Y CA -1.367 57.021 58.100 0.480 0.000 1.046 86 Y CB 1.132 39.836 38.460 0.406 0.000 1.316 86 Y HN 0.270 nan 8.280 nan 0.000 0.457 87 V N 2.284 122.534 119.914 0.560 0.000 2.971 87 V HA 0.842 4.962 4.120 -0.001 0.000 0.309 87 V C -1.872 174.383 176.094 0.269 0.000 1.130 87 V CA -0.756 61.688 62.300 0.238 0.000 0.964 87 V CB 2.154 34.047 31.823 0.115 0.000 1.029 87 V HN 0.876 nan 8.190 nan 0.000 0.427 88 V N 6.700 126.626 119.914 0.020 0.000 2.540 88 V HA 0.726 4.845 4.120 -0.001 0.000 0.302 88 V C -0.312 175.733 176.094 -0.081 0.000 1.035 88 V CA -0.812 61.431 62.300 -0.093 0.000 0.873 88 V CB 1.969 33.422 31.823 -0.615 0.000 0.992 88 V HN 0.877 nan 8.190 nan 0.000 0.428 89 R N 3.418 123.924 120.500 0.010 0.000 2.664 89 R HA 0.719 5.058 4.340 -0.001 0.000 0.286 89 R C -0.527 175.751 176.300 -0.036 0.000 0.967 89 R CA -0.805 55.241 56.100 -0.090 0.000 0.933 89 R CB 2.628 32.822 30.300 -0.177 0.000 1.146 89 R HN 0.773 nan 8.270 nan 0.000 0.468 90 R N 0.762 121.233 120.500 -0.048 0.000 2.771 90 R HA 0.322 4.661 4.340 -0.001 0.000 0.274 90 R C -0.933 175.356 176.300 -0.019 0.000 0.987 90 R CA -0.714 55.393 56.100 0.011 0.000 0.908 90 R CB 1.813 32.154 30.300 0.067 0.000 1.213 90 R HN 0.326 nan 8.270 nan 0.000 0.468 91 V N 2.933 122.855 119.914 0.012 0.000 2.599 91 V HA -0.028 4.092 4.120 -0.001 0.000 0.300 91 V C 0.621 176.715 176.094 0.000 0.000 1.034 91 V CA 0.481 62.779 62.300 -0.003 0.000 1.115 91 V CB 0.848 32.698 31.823 0.044 0.000 0.934 91 V HN 0.763 nan 8.190 nan 0.000 0.485 92 E N 3.325 123.514 120.200 -0.019 0.000 2.415 92 E HA 0.301 4.650 4.350 -0.001 0.000 0.263 92 E C 1.256 177.857 176.600 0.001 0.000 0.995 92 E CA 0.819 57.212 56.400 -0.013 0.000 0.915 92 E CB 0.335 30.021 29.700 -0.024 0.000 0.951 92 E HN 1.012 nan 8.360 nan 0.000 0.449 93 G N 2.814 111.620 108.800 0.009 0.000 2.179 93 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 93 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 93 G C 0.556 175.468 174.900 0.020 0.000 0.977 93 G CA 0.052 45.160 45.100 0.013 0.000 0.641 93 G HN 1.394 nan 8.290 nan 0.000 0.533 94 G N -1.349 107.468 108.800 0.028 0.000 2.758 94 G HA2 0.130 4.089 3.960 -0.001 0.000 0.686 94 G HA3 0.130 4.089 3.960 -0.001 0.000 0.686 94 G C -0.238 174.680 174.900 0.031 0.000 1.389 94 G CA -0.216 44.906 45.100 0.036 0.000 0.845 94 G HN 1.207 nan 8.290 nan 0.000 0.572 95 L N 0.947 122.190 121.223 0.033 0.000 2.379 95 L HA 0.599 4.938 4.340 -0.001 0.000 0.269 95 L C 1.545 178.417 176.870 0.002 0.000 1.084 95 L CA -0.315 54.536 54.840 0.018 0.000 0.802 95 L CB 1.598 43.666 42.059 0.016 0.000 1.175 95 L HN 1.017 nan 8.230 nan 0.000 0.448 96 S N 0.647 116.342 115.700 -0.008 0.000 2.624 96 S HA 0.158 4.627 4.470 -0.001 0.000 0.263 96 S C 1.092 175.678 174.600 -0.024 0.000 1.287 96 S CA -0.885 57.306 58.200 -0.014 0.000 0.990 96 S CB 1.433 64.623 63.200 -0.017 0.000 0.950 96 S HN 0.336 nan 8.310 nan 0.000 0.561 97 V N 1.170 121.069 119.914 -0.025 0.000 2.392 97 V HA -0.178 3.942 4.120 -0.001 0.000 0.249 97 V C 2.786 178.854 176.094 -0.042 0.000 1.059 97 V CA 2.397 64.677 62.300 -0.033 0.000 1.051 97 V CB -1.177 30.628 31.823 -0.030 0.000 0.658 97 V HN 1.035 nan 8.190 nan 0.000 0.455 98 E N -0.380 119.797 120.200 -0.039 0.000 2.077 98 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 98 E C 2.298 178.862 176.600 -0.059 0.000 0.989 98 E CA 1.494 57.867 56.400 -0.045 0.000 0.800 98 E CB -0.054 29.624 29.700 -0.037 0.000 0.746 98 E HN 0.692 nan 8.360 nan 0.000 0.452 99 Q N 0.074 119.839 119.800 -0.057 0.000 2.050 99 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 99 Q C 2.347 178.282 176.000 -0.109 0.000 0.980 99 Q CA 1.730 57.486 55.803 -0.078 0.000 0.840 99 Q CB -0.100 28.604 28.738 -0.057 0.000 0.898 99 Q HN 0.381 nan 8.270 nan 0.000 0.424 100 Q N 0.480 120.227 119.800 -0.088 0.000 2.077 100 Q HA -0.247 4.092 4.340 -0.001 0.000 0.206 100 Q C 2.099 178.032 176.000 -0.112 0.000 0.989 100 Q CA 1.512 57.256 55.803 -0.099 0.000 0.853 100 Q CB -0.118 28.581 28.738 -0.065 0.000 0.907 100 Q HN 0.439 nan 8.270 nan 0.000 0.418 101 Q N 0.424 120.169 119.800 -0.092 0.000 2.170 101 Q HA -0.150 4.189 4.340 -0.001 0.000 0.203 101 Q C 1.851 177.790 176.000 -0.102 0.000 0.976 101 Q CA 1.091 56.841 55.803 -0.089 0.000 0.858 101 Q CB 0.062 28.758 28.738 -0.069 0.000 0.907 101 Q HN 0.262 nan 8.270 nan 0.000 0.433 102 K N 0.238 120.571 120.400 -0.112 0.000 2.103 102 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 102 K C 2.019 178.519 176.600 -0.167 0.000 1.052 102 K CA 0.769 56.983 56.287 -0.122 0.000 0.945 102 K CB 0.009 32.441 32.500 -0.113 0.000 0.722 102 K HN 0.141 nan 8.250 nan 0.000 0.443 103 L N 0.664 121.752 121.223 -0.225 0.000 2.017 103 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 103 L C 2.612 179.323 176.870 -0.265 0.000 1.073 103 L CA 1.293 55.948 54.840 -0.309 0.000 0.745 103 L CB -0.625 41.194 42.059 -0.399 0.000 0.894 103 L HN 0.202 nan 8.230 nan 0.000 0.432 104 A N -0.728 121.972 122.820 -0.201 0.000 1.883 104 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 104 A C 2.272 179.775 177.584 -0.135 0.000 1.186 104 A CA 1.543 53.481 52.037 -0.164 0.000 0.624 104 A CB -0.444 18.483 19.000 -0.121 0.000 0.822 104 A HN 0.418 nan 8.150 nan 0.000 0.444 105 Q N -0.701 119.032 119.800 -0.113 0.000 2.079 105 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 105 Q C 2.234 178.190 176.000 -0.073 0.000 0.974 105 Q CA 1.976 57.732 55.803 -0.079 0.000 0.840 105 Q CB -1.009 27.687 28.738 -0.069 0.000 0.898 105 Q HN 0.680 nan 8.270 nan 0.000 0.430 106 T N 1.483 115.982 114.554 -0.091 0.000 2.746 106 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 106 T C 1.878 176.579 174.700 0.002 0.000 1.039 106 T CA 1.313 63.391 62.100 -0.038 0.000 1.142 106 T CB -0.253 68.586 68.868 -0.048 0.000 0.866 106 T HN 0.404 nan 8.240 nan 0.000 0.444 107 A N 1.889 124.588 122.820 -0.201 0.000 1.986 107 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 107 A C 2.212 179.760 177.584 -0.060 0.000 1.171 107 A CA 1.669 53.423 52.037 -0.472 0.000 0.640 107 A CB -0.504 17.812 19.000 -1.140 0.000 0.811 107 A HN 0.483 nan 8.150 nan 0.000 0.451 108 K N -0.601 119.791 120.400 -0.013 0.000 2.211 108 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 108 K C 2.018 178.647 176.600 0.049 0.000 1.047 108 K CA 1.413 57.736 56.287 0.060 0.000 0.935 108 K CB -0.176 32.346 32.500 0.036 0.000 0.728 108 K HN 0.482 nan 8.250 nan 0.000 0.452 109 R N -0.506 119.993 120.500 -0.002 0.000 2.237 109 R HA -0.094 4.245 4.340 -0.001 0.000 0.219 109 R C 1.091 177.226 176.300 -0.275 0.000 1.080 109 R CA 1.030 57.026 56.100 -0.174 0.000 0.995 109 R CB -0.022 30.089 30.300 -0.315 0.000 0.875 109 R HN 0.310 nan 8.270 nan 0.000 0.462 110 Y N 0.098 120.438 120.300 0.067 0.000 2.449 110 Y HA 0.211 4.761 4.550 -0.001 0.000 0.254 110 Y C 0.628 176.560 175.900 0.054 0.000 1.140 110 Y CA -0.537 57.612 58.100 0.082 0.000 1.272 110 Y CB 0.376 38.942 38.460 0.178 0.000 1.114 110 Y HN -0.126 nan 8.280 nan 0.000 0.525 111 L N 0.268 121.596 121.223 0.175 0.000 2.525 111 L HA 0.138 4.477 4.340 -0.001 0.000 0.278 111 L C 1.492 178.372 176.870 0.017 0.000 1.218 111 L CA 1.237 56.111 54.840 0.056 0.000 0.878 111 L CB 0.159 42.228 42.059 0.016 0.000 1.127 111 L HN 0.554 nan 8.230 nan 0.000 0.492 112 G N 1.342 110.136 108.800 -0.011 0.000 2.205 112 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.261 112 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.261 112 G C 0.373 175.278 174.900 0.008 0.000 0.980 112 G CA -0.346 44.754 45.100 -0.000 0.000 0.632 112 G HN 0.478 nan 8.290 nan 0.000 0.533 113 K N 1.684 122.093 120.400 0.014 0.000 2.412 113 K HA 0.319 4.638 4.320 -0.001 0.000 0.281 113 K C -2.051 174.559 176.600 0.016 0.000 1.027 113 K CA -1.217 55.081 56.287 0.019 0.000 0.989 113 K CB 1.006 33.530 32.500 0.041 0.000 0.935 113 K HN 0.222 nan 8.250 nan 0.000 0.475 114 P HA 0.024 nan 4.420 nan 0.000 0.274 114 P C -0.549 176.764 177.300 0.022 0.000 1.256 114 P CA -0.381 62.748 63.100 0.049 0.000 0.795 114 P CB 0.265 32.010 31.700 0.074 0.000 1.038 115 Y N 0.594 120.831 120.300 -0.105 0.000 2.526 115 Y HA 0.039 4.588 4.550 -0.002 0.000 0.330 115 Y C 0.767 176.471 175.900 -0.325 0.000 1.156 115 Y CA 0.277 58.213 58.100 -0.272 0.000 1.419 115 Y CB -0.053 38.089 38.460 -0.530 0.000 1.250 115 Y HN 0.239 nan 8.280 nan 0.000 0.540 116 D N 6.094 125.963 120.400 -0.885 0.000 2.470 116 D HA 0.001 4.640 4.640 -0.001 0.000 0.226 116 D C 0.319 176.202 176.300 -0.695 0.000 1.196 116 D CA 0.184 53.876 54.000 -0.513 0.000 0.979 116 D CB -0.391 40.309 40.800 -0.166 0.000 1.059 116 D HN 0.572 nan 8.370 nan 0.000 0.515 117 F N 0.867 120.666 119.950 -0.252 0.000 2.408 117 F HA -0.091 4.435 4.527 -0.002 0.000 0.300 117 F C 2.532 178.015 175.800 -0.528 0.000 1.090 117 F CA 0.503 58.322 58.000 -0.303 0.000 1.427 117 F CB 0.025 38.948 39.000 -0.128 0.000 1.070 117 F HN 0.259 nan 8.300 nan 0.000 0.549 118 S N -1.304 114.284 115.700 -0.187 0.000 2.558 118 S HA 0.051 4.520 4.470 -0.001 0.000 0.217 118 S C 0.082 174.704 174.600 0.036 0.000 0.975 118 S CA -0.173 58.030 58.200 0.004 0.000 0.912 118 S CB -0.480 62.800 63.200 0.134 0.000 0.776 118 S HN 0.320 nan 8.310 nan 0.000 0.526 119 F N 1.951 121.888 119.950 -0.023 0.000 3.004 119 F HA -0.174 4.352 4.527 -0.002 0.000 0.264 119 F C 0.730 176.591 175.800 0.102 0.000 0.979 119 F CA 0.209 58.057 58.000 -0.253 0.000 0.896 119 F CB -2.563 36.151 39.000 -0.477 0.000 0.813 119 F HN 0.087 nan 8.300 nan 0.000 0.804 120 S N -0.032 115.861 115.700 0.322 0.000 2.562 120 S HA 0.161 4.630 4.470 -0.001 0.000 0.275 120 S C 0.772 175.638 174.600 0.444 0.000 1.281 120 S CA -0.508 57.886 58.200 0.323 0.000 1.045 120 S CB 0.637 63.958 63.200 0.202 0.000 0.962 120 S HN 0.504 nan 8.310 nan 0.000 0.503 121 W N 4.315 125.716 121.300 0.169 0.000 3.077 121 W HA 0.037 4.696 4.660 -0.001 0.000 0.245 121 W C 0.722 177.300 176.519 0.097 0.000 1.316 121 W CA 0.212 57.632 57.345 0.125 0.000 1.537 121 W CB -0.129 29.373 29.460 0.070 0.000 1.131 121 W HN 0.844 nan 8.180 nan 0.000 0.695 122 S N 0.088 115.848 115.700 0.099 0.000 2.593 122 S HA 0.001 4.470 4.470 -0.001 0.000 0.269 122 S C 0.652 175.213 174.600 -0.066 0.000 1.334 122 S CA -0.213 57.989 58.200 0.002 0.000 1.015 122 S CB 1.275 64.507 63.200 0.053 0.000 0.912 122 S HN 0.041 nan 8.310 nan 0.000 0.541 123 D N 0.654 121.016 120.400 -0.063 0.000 2.340 123 D HA 0.062 4.701 4.640 -0.001 0.000 0.220 123 D C 0.821 177.114 176.300 -0.011 0.000 1.039 123 D CA 0.401 54.375 54.000 -0.043 0.000 0.866 123 D CB -0.287 40.494 40.800 -0.031 0.000 0.913 123 D HN 0.623 nan 8.370 nan 0.000 0.523 124 D N 0.502 120.900 120.400 -0.004 0.000 2.133 124 D HA -0.112 4.527 4.640 -0.001 0.000 0.192 124 D C 0.700 177.006 176.300 0.009 0.000 1.001 124 D CA 1.327 55.331 54.000 0.006 0.000 0.844 124 D CB 0.303 41.115 40.800 0.019 0.000 0.944 124 D HN 0.185 nan 8.370 nan 0.000 0.447 125 R N -0.571 119.931 120.500 0.003 0.000 2.867 125 R HA 0.512 4.851 4.340 -0.001 0.000 0.268 125 R C -0.722 175.548 176.300 -0.050 0.000 1.014 125 R CA -0.867 55.222 56.100 -0.019 0.000 0.946 125 R CB 1.690 31.974 30.300 -0.026 0.000 1.208 125 R HN -0.108 nan 8.270 nan 0.000 0.477 126 Q N 1.313 121.048 119.800 -0.107 0.000 2.347 126 Q HA 0.296 4.635 4.340 -0.001 0.000 0.271 126 Q C -1.214 174.637 176.000 -0.249 0.000 1.064 126 Q CA -0.634 55.077 55.803 -0.154 0.000 0.800 126 Q CB 2.376 31.047 28.738 -0.113 0.000 1.304 126 Q HN 0.612 nan 8.270 nan 0.000 0.438 127 Y N -1.592 118.566 120.300 -0.238 0.000 2.545 127 Y HA 0.421 4.970 4.550 -0.001 0.000 0.324 127 Y C 1.627 177.562 175.900 0.059 0.000 1.220 127 Y CA -0.898 57.071 58.100 -0.219 0.000 1.290 127 Y CB 0.020 38.465 38.460 -0.025 0.000 1.355 127 Y HN 0.700 nan 8.280 nan 0.000 0.516 128 C N -1.105 118.416 119.300 0.369 0.000 2.436 128 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 128 C C 2.355 177.397 174.990 0.087 0.000 1.241 128 C CA 1.261 60.427 59.018 0.246 0.000 1.721 128 C CB -1.728 26.257 27.740 0.408 0.000 2.043 128 C HN 0.925 nan 8.230 nan 0.000 0.472 129 S N 0.919 116.715 115.700 0.160 0.000 2.446 129 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 129 S C 1.850 176.480 174.600 0.050 0.000 1.016 129 S CA 1.047 59.337 58.200 0.149 0.000 0.943 129 S CB -0.731 62.636 63.200 0.278 0.000 0.786 129 S HN 0.827 nan 8.310 nan 0.000 0.508 130 E N 1.260 121.250 120.200 -0.351 0.000 2.049 130 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 130 E C 1.974 178.452 176.600 -0.202 0.000 1.007 130 E CA 1.602 57.746 56.400 -0.426 0.000 0.809 130 E CB -0.291 28.699 29.700 -1.182 0.000 0.749 130 E HN 0.343 nan 8.360 nan 0.000 0.450 131 V N 0.178 119.947 119.914 -0.241 0.000 2.427 131 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 131 V C 2.303 178.364 176.094 -0.056 0.000 1.051 131 V CA 1.425 63.587 62.300 -0.230 0.000 1.048 131 V CB 0.100 31.795 31.823 -0.212 0.000 0.666 131 V HN 0.248 nan 8.190 nan 0.000 0.456 132 V N -1.235 118.718 119.914 0.065 0.000 2.343 132 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 132 V C 1.985 178.200 176.094 0.202 0.000 1.051 132 V CA 2.470 64.861 62.300 0.152 0.000 1.036 132 V CB -0.831 31.057 31.823 0.109 0.000 0.654 132 V HN 0.825 nan 8.190 nan 0.000 0.451 133 W N 1.111 122.445 121.300 0.056 0.000 2.355 133 W HA -0.169 4.491 4.660 -0.001 0.000 0.309 133 W C 2.533 179.111 176.519 0.097 0.000 1.206 133 W CA 1.835 59.252 57.345 0.120 0.000 1.284 133 W CB -0.023 29.565 29.460 0.214 0.000 1.145 133 W HN 0.065 nan 8.180 nan 0.000 0.502 134 K N -0.513 120.069 120.400 0.304 0.000 2.148 134 K HA -0.150 4.169 4.320 -0.001 0.000 0.204 134 K C 1.743 178.302 176.600 -0.069 0.000 1.050 134 K CA 1.541 57.897 56.287 0.116 0.000 0.942 134 K CB -0.541 31.897 32.500 -0.103 0.000 0.724 134 K HN 0.073 nan 8.250 nan 0.000 0.446 135 V N 0.329 120.148 119.914 -0.158 0.000 2.358 135 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 135 V C 1.805 177.805 176.094 -0.157 0.000 1.047 135 V CA 1.612 63.813 62.300 -0.166 0.000 1.035 135 V CB -0.487 31.195 31.823 -0.234 0.000 0.658 135 V HN 0.238 nan 8.190 nan 0.000 0.452 136 Y N 0.461 120.640 120.300 -0.202 0.000 2.224 136 Y HA -0.271 4.279 4.550 -0.001 0.000 0.289 136 Y C 2.715 178.454 175.900 -0.268 0.000 1.146 136 Y CA 2.142 60.105 58.100 -0.229 0.000 1.182 136 Y CB -0.266 38.034 38.460 -0.266 0.000 0.983 136 Y HN 0.333 nan 8.280 nan 0.000 0.524 137 Q N 0.417 120.082 119.800 -0.225 0.000 2.049 137 Q HA -0.148 4.191 4.340 -0.001 0.000 0.198 137 Q C 1.569 177.505 176.000 -0.107 0.000 0.971 137 Q CA 2.002 57.637 55.803 -0.281 0.000 0.833 137 Q CB -0.440 28.000 28.738 -0.496 0.000 0.896 137 Q HN 0.283 nan 8.270 nan 0.000 0.434 138 N N -0.293 118.376 118.700 -0.052 0.000 2.354 138 N HA 0.005 4.745 4.740 -0.001 0.000 0.179 138 N C 1.322 176.809 175.510 -0.038 0.000 1.021 138 N CA 1.128 54.177 53.050 -0.002 0.000 0.887 138 N CB -0.029 38.505 38.487 0.078 0.000 0.974 138 N HN 0.429 nan 8.380 nan 0.000 0.437 139 A N 0.540 123.306 122.820 -0.090 0.000 1.878 139 A HA 0.146 4.465 4.320 -0.001 0.000 0.213 139 A C 1.923 179.439 177.584 -0.112 0.000 1.192 139 A CA 0.690 52.655 52.037 -0.120 0.000 0.619 139 A CB -0.101 18.779 19.000 -0.200 0.000 0.837 139 A HN 0.171 nan 8.150 nan 0.000 0.446 140 L N -1.803 119.349 121.223 -0.118 0.000 2.858 140 L HA 0.306 4.646 4.340 -0.001 0.000 0.251 140 L C 1.386 178.227 176.870 -0.048 0.000 1.149 140 L CA 0.374 55.165 54.840 -0.081 0.000 0.955 140 L CB 0.209 42.220 42.059 -0.080 0.000 1.289 140 L HN 0.514 nan 8.230 nan 0.000 0.542 141 G N 1.494 110.260 108.800 -0.056 0.000 2.225 141 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.267 141 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.267 141 G C 0.149 175.016 174.900 -0.056 0.000 1.024 141 G CA 0.359 45.430 45.100 -0.048 0.000 0.784 141 G HN 0.291 nan 8.290 nan 0.000 0.507 142 M N -0.371 119.187 119.600 -0.069 0.000 2.264 142 M HA 0.417 4.896 4.480 -0.001 0.000 0.352 142 M C 0.742 176.901 176.300 -0.235 0.000 1.173 142 M CA -0.416 54.839 55.300 -0.077 0.000 1.075 142 M CB 1.395 34.006 32.600 0.017 0.000 1.621 142 M HN 0.088 nan 8.290 nan 0.000 0.457 143 R N 2.082 122.466 120.500 -0.195 0.000 2.230 143 R HA 0.357 4.696 4.340 -0.001 0.000 0.337 143 R C -0.902 175.314 176.300 -0.139 0.000 1.063 143 R CA -0.364 55.583 56.100 -0.255 0.000 0.935 143 R CB 0.542 30.908 30.300 0.111 0.000 1.121 143 R HN 0.463 nan 8.270 nan 0.000 0.486 144 V N 3.047 122.762 119.914 -0.332 0.000 2.125 144 V HA 0.452 4.571 4.120 -0.001 0.000 0.263 144 V C 0.529 176.727 176.094 0.173 0.000 1.365 144 V CA -0.260 61.945 62.300 -0.160 0.000 1.276 144 V CB 0.341 31.914 31.823 -0.416 0.000 1.350 144 V HN 1.030 nan 8.190 nan 0.000 0.487 145 G N 2.433 111.400 108.800 0.279 0.000 2.627 145 G HA2 0.010 3.969 3.960 -0.001 0.000 0.680 145 G HA3 0.010 3.969 3.960 -0.001 0.000 0.680 145 G C -1.013 174.096 174.900 0.349 0.000 1.341 145 G CA -1.007 44.297 45.100 0.341 0.000 0.835 145 G HN 0.258 nan 8.290 nan 0.000 0.643 146 E N 1.072 121.364 120.200 0.154 0.000 2.331 146 E HA 0.334 4.683 4.350 -0.001 0.000 0.272 146 E C 0.598 177.156 176.600 -0.070 0.000 1.036 146 E CA -0.131 56.300 56.400 0.051 0.000 0.864 146 E CB 1.290 30.993 29.700 0.005 0.000 1.035 146 E HN 0.587 nan 8.360 nan 0.000 0.408 147 Q N 1.504 121.194 119.800 -0.183 0.000 2.230 147 Q HA 0.317 4.656 4.340 -0.001 0.000 0.248 147 Q C 0.028 175.880 176.000 -0.246 0.000 0.915 147 Q CA -0.415 55.185 55.803 -0.337 0.000 0.900 147 Q CB 1.559 29.970 28.738 -0.544 0.000 1.229 147 Q HN 0.460 nan 8.270 nan 0.000 0.439 148 Q N 0.095 119.755 119.800 -0.233 0.000 2.626 148 Q HA 0.524 4.863 4.340 -0.001 0.000 0.300 148 Q C -1.336 174.572 176.000 -0.153 0.000 0.988 148 Q CA -1.132 54.528 55.803 -0.238 0.000 0.761 148 Q CB 1.532 30.050 28.738 -0.366 0.000 1.494 148 Q HN 0.254 nan 8.270 nan 0.000 0.439 149 K N 0.428 120.743 120.400 -0.142 0.000 2.154 149 K HA 0.153 4.472 4.320 -0.001 0.000 0.264 149 K C 0.721 177.370 176.600 0.081 0.000 1.008 149 K CA -0.404 55.855 56.287 -0.047 0.000 0.937 149 K CB 0.884 33.346 32.500 -0.063 0.000 1.002 149 K HN 0.553 nan 8.250 nan 0.000 0.469 150 L N 3.986 125.290 121.223 0.135 0.000 2.043 150 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 150 L C 2.050 179.046 176.870 0.208 0.000 1.075 150 L CA 1.907 56.881 54.840 0.222 0.000 0.752 150 L CB -0.422 41.667 42.059 0.050 0.000 0.891 150 L HN 0.665 nan 8.230 nan 0.000 0.432 151 K N -0.986 119.455 120.400 0.068 0.000 2.360 151 K HA -0.173 4.146 4.320 -0.001 0.000 0.201 151 K C 1.471 178.071 176.600 0.000 0.000 1.046 151 K CA 1.711 58.015 56.287 0.029 0.000 0.945 151 K CB -0.430 32.065 32.500 -0.009 0.000 0.750 151 K HN 0.502 nan 8.250 nan 0.000 0.464 152 E N 0.212 120.376 120.200 -0.061 0.000 2.481 152 E HA 0.063 4.412 4.350 -0.001 0.000 0.195 152 E C -0.202 176.207 176.600 -0.318 0.000 1.047 152 E CA -0.123 56.154 56.400 -0.206 0.000 0.867 152 E CB -0.005 29.523 29.700 -0.286 0.000 0.858 152 E HN 0.175 nan 8.360 nan 0.000 0.513 153 F N 1.160 121.048 119.950 -0.102 0.000 2.408 153 F HA 0.056 4.582 4.527 -0.002 0.000 0.303 153 F C 1.031 176.768 175.800 -0.104 0.000 1.268 153 F CA -0.413 57.514 58.000 -0.121 0.000 1.218 153 F CB 0.352 39.289 39.000 -0.105 0.000 1.283 153 F HN -0.205 nan 8.300 nan 0.000 0.545 154 D N 1.270 121.728 120.400 0.097 0.000 2.411 154 D HA 0.227 4.866 4.640 -0.001 0.000 0.225 154 D C -0.018 176.347 176.300 0.109 0.000 1.156 154 D CA 0.168 54.211 54.000 0.072 0.000 0.874 154 D CB 0.238 41.109 40.800 0.118 0.000 1.034 154 D HN 0.398 nan 8.370 nan 0.000 0.502 155 L N 2.712 123.986 121.223 0.084 0.000 2.857 155 L HA 0.063 4.402 4.340 -0.001 0.000 0.249 155 L C 2.060 178.966 176.870 0.060 0.000 1.172 155 L CA -0.096 54.788 54.840 0.074 0.000 0.980 155 L CB 0.118 42.217 42.059 0.066 0.000 1.299 155 L HN 0.290 nan 8.230 nan 0.000 0.535 156 S N -1.241 114.496 115.700 0.061 0.000 2.406 156 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 156 S C 1.079 175.706 174.600 0.044 0.000 1.020 156 S CA 0.230 58.459 58.200 0.048 0.000 0.965 156 S CB -0.313 62.915 63.200 0.047 0.000 0.798 156 S HN 0.480 nan 8.310 nan 0.000 0.488 157 N N 2.964 121.695 118.700 0.051 0.000 2.454 157 N HA 0.114 4.853 4.740 -0.001 0.000 0.260 157 N C -2.086 173.445 175.510 0.036 0.000 1.218 157 N CA -1.191 51.883 53.050 0.039 0.000 0.904 157 N CB 1.281 39.791 38.487 0.040 0.000 1.065 157 N HN 0.059 nan 8.380 nan 0.000 0.462 158 P HA -0.087 nan 4.420 nan 0.000 0.220 158 P C 1.607 178.923 177.300 0.028 0.000 1.148 158 P CA 0.644 63.760 63.100 0.026 0.000 0.803 158 P CB 0.301 32.012 31.700 0.019 0.000 0.782 159 L N -0.873 120.366 121.223 0.026 0.000 2.046 159 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 159 L C 2.124 179.017 176.870 0.037 0.000 1.077 159 L CA 1.516 56.373 54.840 0.027 0.000 0.747 159 L CB -0.611 41.461 42.059 0.022 0.000 0.896 159 L HN -0.171 nan 8.230 nan 0.000 0.432 160 V N -0.420 119.520 119.914 0.044 0.000 2.307 160 V HA -0.309 3.810 4.120 -0.001 0.000 0.245 160 V C 2.443 178.575 176.094 0.065 0.000 1.045 160 V CA 1.917 64.251 62.300 0.056 0.000 1.024 160 V CB -0.609 31.250 31.823 0.060 0.000 0.651 160 V HN 0.526 nan 8.190 nan 0.000 0.449 161 Q N -0.093 119.741 119.800 0.056 0.000 2.096 161 Q HA -0.287 4.052 4.340 -0.001 0.000 0.208 161 Q C 2.424 178.459 176.000 0.058 0.000 0.993 161 Q CA 2.131 57.967 55.803 0.057 0.000 0.862 161 Q CB -0.487 28.276 28.738 0.042 0.000 0.915 161 Q HN 0.684 nan 8.270 nan 0.000 0.416 162 A N 1.242 124.089 122.820 0.046 0.000 1.902 162 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 162 A C 2.002 179.612 177.584 0.043 0.000 1.181 162 A CA 1.343 53.403 52.037 0.038 0.000 0.623 162 A CB -0.252 18.764 19.000 0.026 0.000 0.818 162 A HN 0.097 nan 8.150 nan 0.000 0.443 163 K N -0.223 120.207 120.400 0.051 0.000 2.097 163 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 163 K C 1.904 178.552 176.600 0.080 0.000 1.050 163 K CA 0.978 57.298 56.287 0.054 0.000 0.938 163 K CB -0.605 31.933 32.500 0.063 0.000 0.718 163 K HN 0.546 nan 8.250 nan 0.000 0.442 164 L N 0.988 122.288 121.223 0.128 0.000 2.046 164 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 164 L C 2.689 179.677 176.870 0.197 0.000 1.077 164 L CA 1.283 56.263 54.840 0.232 0.000 0.747 164 L CB -0.383 41.808 42.059 0.221 0.000 0.896 164 L HN 0.174 nan 8.230 nan 0.000 0.432 165 K N 0.459 120.928 120.400 0.115 0.000 2.057 165 K HA -0.261 4.058 4.320 -0.001 0.000 0.207 165 K C 2.071 178.701 176.600 0.051 0.000 1.049 165 K CA 1.723 58.061 56.287 0.085 0.000 0.931 165 K CB -0.040 32.493 32.500 0.055 0.000 0.714 165 K HN 0.245 nan 8.250 nan 0.000 0.440 166 E N 0.020 120.234 120.200 0.023 0.000 2.058 166 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 166 E C 2.114 178.676 176.600 -0.063 0.000 0.997 166 E CA 1.343 57.733 56.400 -0.017 0.000 0.801 166 E CB -0.001 29.688 29.700 -0.019 0.000 0.746 166 E HN 0.127 nan 8.360 nan 0.000 0.450 167 R N -0.757 119.678 120.500 -0.110 0.000 2.080 167 R HA -0.070 4.269 4.340 -0.001 0.000 0.222 167 R C 1.358 177.476 176.300 -0.303 0.000 1.107 167 R CA 1.669 57.593 56.100 -0.293 0.000 0.980 167 R CB -0.401 29.600 30.300 -0.498 0.000 0.879 167 R HN 0.260 nan 8.270 nan 0.000 0.439 168 Y N -0.858 119.451 120.300 0.014 0.000 2.462 168 Y HA 0.417 4.966 4.550 -0.002 0.000 0.253 168 Y C 1.448 177.355 175.900 0.011 0.000 1.095 168 Y CA 0.229 58.338 58.100 0.015 0.000 1.283 168 Y CB 0.371 38.848 38.460 0.030 0.000 1.138 168 Y HN 0.332 nan 8.280 nan 0.000 0.522 169 G N 1.165 110.052 108.800 0.145 0.000 2.556 169 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.283 169 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.283 169 G C 1.072 176.031 174.900 0.098 0.000 1.177 169 G CA 0.668 45.823 45.100 0.092 0.000 0.978 169 G HN 0.320 nan 8.290 nan 0.000 0.554 170 K N 0.860 121.302 120.400 0.069 0.000 2.400 170 K HA 0.101 4.420 4.320 -0.001 0.000 0.194 170 K C 0.730 177.355 176.600 0.042 0.000 1.033 170 K CA 0.331 56.648 56.287 0.050 0.000 1.021 170 K CB 0.080 32.599 32.500 0.032 0.000 0.808 170 K HN 0.244 nan 8.250 nan 0.000 0.505 171 N N 1.803 120.541 118.700 0.063 0.000 3.259 171 N HA 0.136 4.875 4.740 -0.001 0.000 0.308 171 N C -0.724 174.770 175.510 -0.027 0.000 1.334 171 N CA 0.145 53.217 53.050 0.037 0.000 1.202 171 N CB -0.208 38.316 38.487 0.062 0.000 1.485 171 N HN 0.113 nan 8.380 nan 0.000 0.549 172 I N 1.725 122.236 120.570 -0.099 0.000 2.533 172 I HA 0.097 4.266 4.170 -0.001 0.000 0.284 172 I C -1.512 174.413 176.117 -0.320 0.000 1.109 172 I CA -1.432 59.663 61.300 -0.342 0.000 1.412 172 I CB 0.686 38.573 38.000 -0.188 0.000 1.396 172 I HN 0.035 nan 8.210 nan 0.000 0.543 173 P HA 0.166 nan 4.420 nan 0.000 0.238 173 P C 0.760 177.971 177.300 -0.148 0.000 1.794 173 P CA -0.123 62.844 63.100 -0.222 0.000 1.088 173 P CB 0.295 31.889 31.700 -0.175 0.000 1.923 174 L N 0.776 121.933 121.223 -0.109 0.000 2.187 174 L HA -0.141 4.198 4.340 -0.001 0.000 0.213 174 L C 1.861 178.711 176.870 -0.033 0.000 1.100 174 L CA 1.334 56.138 54.840 -0.060 0.000 0.765 174 L CB -0.393 41.639 42.059 -0.045 0.000 0.904 174 L HN 0.201 nan 8.230 nan 0.000 0.437 175 E N -0.287 119.894 120.200 -0.031 0.000 2.479 175 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 175 E C 0.329 176.920 176.600 -0.015 0.000 1.049 175 E CA -0.013 56.373 56.400 -0.022 0.000 0.870 175 E CB 0.051 29.741 29.700 -0.017 0.000 0.944 175 E HN 0.304 nan 8.360 nan 0.000 0.492 176 E N 1.596 121.794 120.200 -0.003 0.000 2.415 176 E HA -0.009 4.340 4.350 -0.001 0.000 0.263 176 E C -0.628 175.966 176.600 -0.010 0.000 0.995 176 E CA 0.206 56.621 56.400 0.026 0.000 0.915 176 E CB 0.485 30.224 29.700 0.064 0.000 0.951 176 E HN -0.232 nan 8.360 nan 0.000 0.449 177 T N 4.001 118.511 114.554 -0.073 0.000 2.817 177 T HA 0.245 4.595 4.350 -0.001 0.000 0.295 177 T C -0.469 174.072 174.700 -0.265 0.000 0.958 177 T CA -0.289 61.649 62.100 -0.270 0.000 1.157 177 T CB 0.205 68.741 68.868 -0.553 0.000 0.898 177 T HN 0.216 nan 8.240 nan 0.000 0.536 178 V N 4.181 123.986 119.914 -0.181 0.000 2.914 178 V HA 0.566 4.685 4.120 -0.001 0.000 0.314 178 V C -0.295 175.747 176.094 -0.088 0.000 1.084 178 V CA -0.813 61.472 62.300 -0.025 0.000 0.963 178 V CB 2.472 34.329 31.823 0.057 0.000 1.025 178 V HN 0.606 nan 8.190 nan 0.000 0.432 179 V N 2.738 122.683 119.914 0.051 0.000 2.444 179 V HA 0.498 4.618 4.120 -0.001 0.000 0.294 179 V C 0.206 176.436 176.094 0.227 0.000 1.022 179 V CA -0.418 61.910 62.300 0.047 0.000 0.850 179 V CB 1.970 33.732 31.823 -0.102 0.000 0.992 179 V HN 1.037 nan 8.190 nan 0.000 0.426 180 S N 5.247 121.085 115.700 0.230 0.000 2.652 180 S HA 0.500 4.969 4.470 -0.001 0.000 0.270 180 S C -1.876 172.897 174.600 0.288 0.000 1.243 180 S CA -1.273 57.043 58.200 0.194 0.000 0.999 180 S CB 1.617 64.930 63.200 0.187 0.000 0.973 180 S HN 0.454 nan 8.310 nan 0.000 0.544 181 P HA -0.116 nan 4.420 nan 0.000 0.215 181 P C 1.665 179.268 177.300 0.504 0.000 1.153 181 P CA 1.137 64.525 63.100 0.481 0.000 0.853 181 P CB 0.005 32.015 31.700 0.517 0.000 0.788 182 Q N 0.118 120.136 119.800 0.364 0.000 2.096 182 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 182 Q C 2.057 178.221 176.000 0.273 0.000 0.982 182 Q CA 2.157 58.130 55.803 0.284 0.000 0.850 182 Q CB -1.375 27.453 28.738 0.151 0.000 0.901 182 Q HN 0.119 nan 8.270 nan 0.000 0.422 183 A N -0.744 122.232 122.820 0.259 0.000 1.908 183 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 183 A C 2.260 179.994 177.584 0.250 0.000 1.181 183 A CA 1.781 53.948 52.037 0.217 0.000 0.627 183 A CB -0.853 18.260 19.000 0.189 0.000 0.818 183 A HN 0.275 nan 8.150 nan 0.000 0.445 184 V N -1.386 118.728 119.914 0.333 0.000 2.358 184 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 184 V C 2.263 178.523 176.094 0.278 0.000 1.047 184 V CA 1.978 64.480 62.300 0.337 0.000 1.035 184 V CB -1.024 31.047 31.823 0.414 0.000 0.658 184 V HN 0.614 nan 8.190 nan 0.000 0.452 185 F N 1.479 121.491 119.950 0.102 0.000 2.120 185 F HA -0.230 4.296 4.527 -0.000 0.000 0.300 185 F C 1.941 177.669 175.800 -0.120 0.000 1.095 185 F CA 2.028 59.873 58.000 -0.259 0.000 1.249 185 F CB -0.107 38.511 39.000 -0.636 0.000 0.995 185 F HN 0.205 nan 8.300 nan 0.000 0.480 186 D N 0.879 121.384 120.400 0.175 0.000 2.328 186 D HA 0.163 4.803 4.640 -0.001 0.000 0.226 186 D C 0.634 176.945 176.300 0.018 0.000 1.066 186 D CA 0.537 54.600 54.000 0.106 0.000 0.861 186 D CB -0.502 40.386 40.800 0.148 0.000 0.912 186 D HN 0.245 nan 8.370 nan 0.000 0.521 187 A N 2.029 124.848 122.820 -0.001 0.000 2.565 187 A HA 0.113 4.432 4.320 -0.001 0.000 0.237 187 A C -0.938 176.612 177.584 -0.058 0.000 1.053 187 A CA -0.657 51.371 52.037 -0.014 0.000 0.755 187 A CB 0.426 19.407 19.000 -0.032 0.000 0.980 187 A HN -0.001 nan 8.150 nan 0.000 0.506 188 P HA -0.143 nan 4.420 nan 0.000 0.221 188 P C 0.708 177.973 177.300 -0.058 0.000 1.150 188 P CA 1.161 64.237 63.100 -0.040 0.000 0.800 188 P CB 0.145 31.833 31.700 -0.019 0.000 0.787 189 Q N -0.613 119.146 119.800 -0.069 0.000 2.364 189 Q HA 0.052 4.391 4.340 -0.001 0.000 0.207 189 Q C 0.914 176.861 176.000 -0.089 0.000 0.970 189 Q CA 0.600 56.361 55.803 -0.071 0.000 0.888 189 Q CB -0.467 28.227 28.738 -0.075 0.000 0.951 189 Q HN 0.327 nan 8.270 nan 0.000 0.469 190 L N -0.337 120.809 121.223 -0.128 0.000 2.343 190 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 190 L C 0.092 176.860 176.870 -0.170 0.000 1.056 190 L CA -0.592 54.148 54.840 -0.167 0.000 0.804 190 L CB 1.757 43.668 42.059 -0.247 0.000 1.203 190 L HN -0.119 nan 8.230 nan 0.000 0.440 191 T N 0.123 114.587 114.554 -0.149 0.000 2.916 191 T HA 0.401 4.750 4.350 -0.001 0.000 0.292 191 T C -0.501 174.106 174.700 -0.155 0.000 1.055 191 T CA -0.341 61.677 62.100 -0.136 0.000 1.009 191 T CB 1.674 70.501 68.868 -0.068 0.000 1.118 191 T HN 0.564 nan 8.240 nan 0.000 0.497 192 T N 2.507 116.978 114.554 -0.139 0.000 2.780 192 T HA 0.372 4.721 4.350 -0.001 0.000 0.294 192 T C 1.367 176.022 174.700 -0.074 0.000 0.949 192 T CA -0.326 61.700 62.100 -0.123 0.000 1.074 192 T CB 0.950 69.771 68.868 -0.078 0.000 0.910 192 T HN 0.633 nan 8.240 nan 0.000 0.501 193 V N -0.055 119.799 119.914 -0.099 0.000 3.556 193 V HA 0.798 4.918 4.120 -0.001 0.000 0.287 193 V C 0.354 176.357 176.094 -0.150 0.000 1.422 193 V CA 0.026 62.292 62.300 -0.057 0.000 1.038 193 V CB -0.441 31.404 31.823 0.037 0.000 0.850 193 V HN 0.932 nan 8.190 nan 0.000 0.437 194 A N 0.084 122.737 122.820 -0.278 0.000 2.566 194 A HA 0.786 5.105 4.320 -0.001 0.000 0.297 194 A C -1.024 176.434 177.584 -0.211 0.000 1.059 194 A CA -0.573 51.296 52.037 -0.281 0.000 0.691 194 A CB 1.965 20.555 19.000 -0.684 0.000 1.282 194 A HN 0.165 nan 8.150 nan 0.000 0.401 195 K N 1.712 122.009 120.400 -0.172 0.000 2.619 195 K HA 0.329 4.648 4.320 -0.001 0.000 0.251 195 K C -1.556 174.914 176.600 -0.216 0.000 0.987 195 K CA -0.263 55.926 56.287 -0.164 0.000 0.844 195 K CB 1.467 33.947 32.500 -0.034 0.000 1.237 195 K HN 0.725 nan 8.250 nan 0.000 0.447 196 E N 4.001 123.949 120.200 -0.421 0.000 2.683 196 E HA 0.137 4.486 4.350 -0.001 0.000 0.224 196 E C -1.143 175.387 176.600 -0.115 0.000 1.046 196 E CA -0.331 55.898 56.400 -0.286 0.000 0.811 196 E CB 0.824 30.275 29.700 -0.416 0.000 1.296 196 E HN 0.485 nan 8.360 nan 0.000 0.421 197 W N 5.516 126.700 121.300 -0.193 0.000 2.073 197 W HA 0.218 4.876 4.660 -0.003 0.000 0.295 197 W C -2.785 173.610 176.519 -0.207 0.000 1.005 197 W CA -1.774 55.478 57.345 -0.155 0.000 1.451 197 W CB 0.971 30.376 29.460 -0.092 0.000 1.515 197 W HN 0.144 nan 8.180 nan 0.000 0.341 198 P HA 0.106 nan 4.420 nan 0.000 0.271 198 P C 0.087 177.142 177.300 -0.408 0.000 1.220 198 P CA 0.186 62.969 63.100 -0.527 0.000 0.768 198 P CB 1.459 32.504 31.700 -1.091 0.000 0.848 199 L N 4.122 125.200 121.223 -0.242 0.000 3.035 199 L HA 0.265 4.604 4.340 -0.001 0.000 0.232 199 L C 0.051 176.962 176.870 0.069 0.000 1.341 199 L CA -0.221 54.615 54.840 -0.006 0.000 1.177 199 L CB -0.958 41.154 42.059 0.087 0.000 1.555 199 L HN 0.377 nan 8.230 nan 0.000 0.473 200 F N 0.000 119.983 119.950 0.055 0.000 2.286 200 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 200 F CA 0.000 58.017 58.000 0.029 0.000 1.383 200 F CB 0.000 39.013 39.000 0.022 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574