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_B 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 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 0.000 176.552 176.519 0.055 0.000 1.175 19 W CA 0.000 57.390 57.345 0.075 0.000 1.226 19 W CB 0.000 29.532 29.460 0.120 0.000 1.126 20 Q N 7.684 127.391 119.800 -0.155 0.000 2.390 20 Q HA 0.549 4.891 4.340 0.003 0.000 0.249 20 Q C -2.394 173.232 176.000 -0.623 0.000 0.996 20 Q CA -2.001 53.585 55.803 -0.361 0.000 0.899 20 Q CB 1.369 30.035 28.738 -0.121 0.000 1.216 20 Q HN 0.143 nan 8.270 nan 0.000 0.465 21 P HA -0.005 nan 4.420 nan 0.000 0.265 21 P C -1.181 176.003 177.300 -0.193 0.000 1.193 21 P CA 0.314 63.002 63.100 -0.688 0.000 0.765 21 P CB 0.581 31.857 31.700 -0.706 0.000 0.823 22 Q N 0.572 120.388 119.800 0.026 0.000 2.397 22 Q HA 0.351 4.693 4.340 0.003 0.000 0.275 22 Q C -0.475 175.553 176.000 0.047 0.000 1.090 22 Q CA -0.817 55.001 55.803 0.025 0.000 0.809 22 Q CB 1.480 30.250 28.738 0.053 0.000 1.362 22 Q HN 0.285 nan 8.270 nan 0.000 0.431 23 T N 1.138 115.695 114.554 0.005 0.000 2.891 23 T HA 0.174 4.525 4.350 0.003 0.000 0.296 23 T C 1.181 175.882 174.700 0.002 0.000 1.025 23 T CA 1.683 63.777 62.100 -0.010 0.000 1.149 23 T CB 0.064 68.902 68.868 -0.050 0.000 1.007 23 T HN 0.967 nan 8.240 nan 0.000 0.528 24 G N 3.260 112.062 108.800 0.003 0.000 2.234 24 G HA2 -0.219 3.743 3.960 0.003 0.000 0.235 24 G HA3 -0.219 3.743 3.960 0.003 0.000 0.235 24 G C -0.089 174.915 174.900 0.174 0.000 0.997 24 G CA -0.163 44.968 45.100 0.053 0.000 0.623 24 G HN 0.708 nan 8.290 nan 0.000 0.514 25 D N 0.784 121.268 120.400 0.139 0.000 2.472 25 D HA 0.381 5.023 4.640 0.003 0.000 0.237 25 D C 0.861 177.194 176.300 0.055 0.000 1.141 25 D CA 0.570 54.653 54.000 0.138 0.000 0.875 25 D CB 0.662 41.618 40.800 0.260 0.000 1.192 25 D HN 0.430 nan 8.370 nan 0.000 0.450 26 I N 2.597 123.158 120.570 -0.016 0.000 2.378 26 I HA 0.353 4.525 4.170 0.003 0.000 0.291 26 I C 0.134 176.073 176.117 -0.297 0.000 0.992 26 I CA -0.742 60.452 61.300 -0.176 0.000 1.154 26 I CB 1.571 39.473 38.000 -0.163 0.000 1.315 26 I HN 0.153 nan 8.210 nan 0.000 0.448 27 I N 6.087 126.365 120.570 -0.486 0.000 2.493 27 I HA 0.530 4.702 4.170 0.003 0.000 0.298 27 I C -1.365 174.501 176.117 -0.418 0.000 0.998 27 I CA -0.437 60.652 61.300 -0.351 0.000 1.137 27 I CB 1.507 39.237 38.000 -0.450 0.000 1.310 27 I HN 0.354 nan 8.210 nan 0.000 0.445 28 F N 5.355 125.459 119.950 0.256 0.000 2.563 28 F HA 0.557 5.085 4.527 0.003 0.000 0.316 28 F C -0.140 176.053 175.800 0.655 0.000 1.076 28 F CA -0.381 57.817 58.000 0.330 0.000 0.921 28 F CB 1.885 40.761 39.000 -0.206 0.000 1.209 28 F HN 0.433 nan 8.300 nan 0.000 0.462 29 Q N 1.276 121.565 119.800 0.816 0.000 2.648 29 Q HA 0.633 4.975 4.340 0.003 0.000 0.300 29 Q C -1.892 174.448 176.000 0.566 0.000 0.954 29 Q CA -1.005 55.187 55.803 0.648 0.000 0.757 29 Q CB 2.322 31.189 28.738 0.215 0.000 1.482 29 Q HN 0.662 nan 8.270 nan 0.000 0.437 30 I N 2.193 122.964 120.570 0.335 0.000 2.297 30 I HA 0.214 4.386 4.170 0.003 0.000 0.291 30 I C 0.246 176.426 176.117 0.105 0.000 1.033 30 I CA -0.530 60.912 61.300 0.236 0.000 1.253 30 I CB 1.489 39.565 38.000 0.126 0.000 1.396 30 I HN 0.610 nan 8.210 nan 0.000 0.476 31 S N 5.615 121.387 115.700 0.121 0.000 2.568 31 S HA 0.166 4.637 4.470 0.003 0.000 0.282 31 S C 1.086 175.683 174.600 -0.005 0.000 1.338 31 S CA -0.103 58.108 58.200 0.017 0.000 1.045 31 S CB 0.500 63.713 63.200 0.022 0.000 0.873 31 S HN 0.617 nan 8.310 nan 0.000 0.516 32 R N 1.576 122.049 120.500 -0.044 0.000 2.359 32 R HA 0.112 4.454 4.340 0.003 0.000 0.231 32 R C 0.749 177.028 176.300 -0.034 0.000 0.913 32 R CA -0.017 56.065 56.100 -0.031 0.000 1.075 32 R CB 0.091 30.373 30.300 -0.031 0.000 1.087 32 R HN 0.744 nan 8.270 nan 0.000 0.515 33 S N -0.143 115.528 115.700 -0.047 0.000 2.608 33 S HA 0.006 4.477 4.470 0.003 0.000 0.261 33 S C 1.434 176.027 174.600 -0.011 0.000 1.314 33 S CA -0.256 57.916 58.200 -0.046 0.000 0.992 33 S CB 1.514 64.670 63.200 -0.073 0.000 0.935 33 S HN 0.202 nan 8.310 nan 0.000 0.564 34 S N 0.678 116.373 115.700 -0.008 0.000 2.423 34 S HA -0.182 4.289 4.470 0.003 0.000 0.231 34 S C 1.831 176.449 174.600 0.030 0.000 1.014 34 S CA 0.914 59.118 58.200 0.007 0.000 0.965 34 S CB -0.876 62.323 63.200 -0.002 0.000 0.785 34 S HN 0.912 nan 8.310 nan 0.000 0.495 35 Q N 1.328 121.158 119.800 0.050 0.000 2.435 35 Q HA 0.115 4.457 4.340 0.003 0.000 0.207 35 Q C 1.968 178.024 176.000 0.093 0.000 0.956 35 Q CA 1.070 56.928 55.803 0.091 0.000 0.917 35 Q CB -0.450 28.380 28.738 0.153 0.000 0.997 35 Q HN 0.475 nan 8.270 nan 0.000 0.497 36 S N 1.645 117.388 115.700 0.073 0.000 2.353 36 S HA -0.256 4.215 4.470 0.003 0.000 0.222 36 S C 1.960 176.606 174.600 0.077 0.000 1.035 36 S CA 1.749 59.999 58.200 0.083 0.000 1.025 36 S CB -0.161 63.078 63.200 0.066 0.000 0.902 36 S HN 0.504 nan 8.310 nan 0.000 0.440 37 K N 0.357 120.792 120.400 0.057 0.000 2.103 37 K HA -0.052 4.270 4.320 0.003 0.000 0.207 37 K C 2.170 178.801 176.600 0.052 0.000 1.048 37 K CA 1.203 57.520 56.287 0.049 0.000 0.930 37 K CB -0.495 32.026 32.500 0.035 0.000 0.716 37 K HN 0.442 nan 8.250 nan 0.000 0.444 38 A N 1.098 123.953 122.820 0.058 0.000 1.930 38 A HA -0.124 4.198 4.320 0.003 0.000 0.217 38 A C 1.924 179.541 177.584 0.054 0.000 1.175 38 A CA 1.129 53.203 52.037 0.061 0.000 0.627 38 A CB -0.395 18.648 19.000 0.073 0.000 0.815 38 A HN 0.237 nan 8.150 nan 0.000 0.443 39 I N 0.177 120.782 120.570 0.059 0.000 2.226 39 I HA -0.248 3.924 4.170 0.003 0.000 0.245 39 I C 2.559 178.702 176.117 0.043 0.000 1.100 39 I CA 1.404 62.721 61.300 0.028 0.000 1.374 39 I CB -1.712 36.329 38.000 0.068 0.000 1.057 39 I HN 0.467 nan 8.210 nan 0.000 0.413 40 Q N 0.250 120.088 119.800 0.063 0.000 2.050 40 Q HA -0.162 4.179 4.340 0.003 0.000 0.202 40 Q C 2.466 178.504 176.000 0.063 0.000 0.980 40 Q CA 1.313 57.147 55.803 0.052 0.000 0.840 40 Q CB -0.164 28.599 28.738 0.041 0.000 0.898 40 Q HN 0.461 nan 8.270 nan 0.000 0.424 41 L N 0.036 121.298 121.223 0.066 0.000 1.994 41 L HA -0.191 4.151 4.340 0.003 0.000 0.208 41 L C 2.511 179.492 176.870 0.185 0.000 1.071 41 L CA 1.134 56.031 54.840 0.095 0.000 0.745 41 L CB -0.607 41.492 42.059 0.068 0.000 0.892 41 L HN 0.213 nan 8.230 nan 0.000 0.431 42 A N -0.330 122.562 122.820 0.121 0.000 2.015 42 A HA -0.160 4.162 4.320 0.003 0.000 0.219 42 A C 2.210 179.904 177.584 0.183 0.000 1.163 42 A CA 1.991 54.102 52.037 0.122 0.000 0.646 42 A CB -0.727 18.283 19.000 0.017 0.000 0.806 42 A HN 0.531 nan 8.150 nan 0.000 0.448 43 T N -5.054 109.599 114.554 0.165 0.000 3.069 43 T HA 0.178 4.529 4.350 0.003 0.000 0.252 43 T C 0.296 175.125 174.700 0.216 0.000 1.053 43 T CA 0.387 62.618 62.100 0.219 0.000 0.964 43 T CB -0.752 68.206 68.868 0.150 0.000 1.005 43 T HN 0.623 nan 8.240 nan 0.000 0.532 44 H N 0.606 119.693 119.070 0.028 0.000 2.680 44 H HA -0.117 4.440 4.556 0.003 0.000 0.328 44 H C -0.286 174.989 175.328 -0.088 0.000 1.139 44 H CA 0.468 56.500 56.048 -0.027 0.000 1.124 44 H CB -1.409 28.340 29.762 -0.022 0.000 1.584 44 H HN 0.518 nan 8.280 nan 0.000 0.410 45 S N -0.351 115.330 115.700 -0.031 0.000 2.550 45 S HA 0.162 4.634 4.470 0.003 0.000 0.270 45 S C 0.403 174.838 174.600 -0.275 0.000 1.145 45 S CA -0.860 57.212 58.200 -0.214 0.000 0.852 45 S CB 1.695 64.818 63.200 -0.128 0.000 1.119 45 S HN 0.302 nan 8.310 nan 0.000 0.465 46 D N 1.078 121.131 120.400 -0.579 0.000 2.347 46 D HA 0.090 4.732 4.640 0.003 0.000 0.213 46 D C -0.450 175.760 176.300 -0.150 0.000 0.985 46 D CA 1.052 54.824 54.000 -0.380 0.000 0.879 46 D CB -0.000 40.498 40.800 -0.503 0.000 0.919 46 D HN 0.496 nan 8.370 nan 0.000 0.526 47 Y N 0.546 120.897 120.300 0.085 0.000 2.341 47 Y HA 0.274 4.825 4.550 0.003 0.000 0.340 47 Y C 1.283 177.339 175.900 0.260 0.000 0.997 47 Y CA -1.454 56.791 58.100 0.241 0.000 1.149 47 Y CB 1.380 39.981 38.460 0.236 0.000 1.171 47 Y HN -0.226 nan 8.280 nan 0.000 0.494 48 S N 0.159 116.129 115.700 0.449 0.000 2.666 48 S HA 0.227 4.699 4.470 0.003 0.000 0.239 48 S C -0.284 174.570 174.600 0.424 0.000 1.031 48 S CA -0.242 58.166 58.200 0.346 0.000 1.015 48 S CB -0.107 63.233 63.200 0.234 0.000 0.981 48 S HN 0.822 nan 8.310 nan 0.000 0.547 49 H N -0.124 119.160 119.070 0.356 0.000 3.046 49 H HA 0.556 5.114 4.556 0.003 0.000 0.361 49 H C -1.827 173.753 175.328 0.419 0.000 1.235 49 H CA -0.172 56.073 56.048 0.329 0.000 1.146 49 H CB 2.212 32.096 29.762 0.204 0.000 1.859 49 H HN 0.213 nan 8.280 nan 0.000 0.548 50 T N 1.873 116.289 114.554 -0.231 0.000 2.868 50 T HA 0.652 5.004 4.350 0.003 0.000 0.306 50 T C -0.922 173.550 174.700 -0.381 0.000 1.224 50 T CA 0.107 62.051 62.100 -0.260 0.000 1.012 50 T CB 1.762 70.458 68.868 -0.287 0.000 1.221 50 T HN 0.855 nan 8.240 nan 0.000 0.499 51 G N 1.577 110.145 108.800 -0.386 0.000 2.645 51 G HA2 0.616 4.578 3.960 0.003 0.000 0.292 51 G HA3 0.616 4.578 3.960 0.003 0.000 0.292 51 G C -1.799 172.934 174.900 -0.279 0.000 1.415 51 G CA -0.692 44.227 45.100 -0.302 0.000 0.785 51 G HN 0.816 nan 8.290 nan 0.000 0.483 52 M N 1.310 120.868 119.600 -0.070 0.000 2.321 52 M HA 0.493 4.975 4.480 0.003 0.000 0.315 52 M C -0.869 175.447 176.300 0.026 0.000 1.052 52 M CA -0.931 54.376 55.300 0.010 0.000 0.936 52 M CB 1.364 34.051 32.600 0.144 0.000 1.639 52 M HN 0.301 nan 8.290 nan 0.000 0.433 53 L N 4.796 126.023 121.223 0.005 0.000 2.490 53 L HA 0.244 4.586 4.340 0.003 0.000 0.274 53 L C -0.648 176.258 176.870 0.060 0.000 1.201 53 L CA 0.246 55.112 54.840 0.044 0.000 0.869 53 L CB 0.779 42.891 42.059 0.088 0.000 1.123 53 L HN 0.515 nan 8.230 nan 0.000 0.484 54 V N 5.003 124.974 119.914 0.094 0.000 2.525 54 V HA 0.328 4.449 4.120 0.003 0.000 0.299 54 V C 0.146 176.264 176.094 0.040 0.000 1.034 54 V CA -0.843 61.485 62.300 0.046 0.000 0.863 54 V CB 1.992 33.862 31.823 0.078 0.000 0.999 54 V HN 0.594 nan 8.190 nan 0.000 0.423 55 M N 5.112 124.707 119.600 -0.010 0.000 2.146 55 M HA 0.466 4.948 4.480 0.003 0.000 0.352 55 M C 0.008 176.276 176.300 -0.053 0.000 1.343 55 M CA 0.167 55.463 55.300 -0.006 0.000 1.115 55 M CB 0.204 32.783 32.600 -0.034 0.000 1.657 55 M HN 0.491 nan 8.290 nan 0.000 0.471 56 R N 3.008 123.490 120.500 -0.030 0.000 2.360 56 R HA 0.361 4.703 4.340 0.003 0.000 0.318 56 R C -0.015 176.247 176.300 -0.063 0.000 0.950 56 R CA -0.570 55.429 56.100 -0.168 0.000 0.837 56 R CB 0.879 30.880 30.300 -0.499 0.000 1.165 56 R HN 0.692 nan 8.270 nan 0.000 0.458 57 N N 3.532 122.187 118.700 -0.074 0.000 2.721 57 N HA -0.221 4.520 4.740 0.003 0.000 0.249 57 N C -0.648 174.854 175.510 -0.015 0.000 1.072 57 N CA 0.969 53.995 53.050 -0.039 0.000 0.710 57 N CB -0.340 38.127 38.487 -0.032 0.000 0.993 57 N HN 0.764 nan 8.380 nan 0.000 0.547 58 K N -2.941 117.446 120.400 -0.021 0.000 3.341 58 K HA -0.188 4.134 4.320 0.003 0.000 0.305 58 K C -0.253 176.336 176.600 -0.019 0.000 1.270 58 K CA 1.274 57.546 56.287 -0.026 0.000 0.897 58 K CB -1.367 31.114 32.500 -0.032 0.000 1.264 58 K HN 0.553 nan 8.250 nan 0.000 0.468 59 K N 1.107 121.525 120.400 0.030 0.000 2.207 59 K HA 0.345 4.667 4.320 0.003 0.000 0.255 59 K C -2.532 174.100 176.600 0.054 0.000 0.941 59 K CA -2.044 54.258 56.287 0.026 0.000 0.825 59 K CB 2.124 34.681 32.500 0.095 0.000 1.119 59 K HN -0.192 nan 8.250 nan 0.000 0.430 60 P HA 0.120 nan 4.420 nan 0.000 0.282 60 P C -1.432 175.754 177.300 -0.190 0.000 1.274 60 P CA -0.011 63.027 63.100 -0.102 0.000 0.770 60 P CB 0.283 31.861 31.700 -0.203 0.000 0.867 61 Y N 1.075 121.355 120.300 -0.032 0.000 2.485 61 Y HA 0.386 4.938 4.550 0.003 0.000 0.345 61 Y C 0.403 176.331 175.900 0.046 0.000 0.998 61 Y CA -1.196 56.924 58.100 0.034 0.000 1.059 61 Y CB 2.230 40.716 38.460 0.044 0.000 1.234 61 Y HN 0.051 nan 8.280 nan 0.000 0.461 62 V N 3.791 123.810 119.914 0.175 0.000 2.370 62 V HA 0.141 4.263 4.120 0.003 0.000 0.279 62 V C -0.610 175.606 176.094 0.204 0.000 1.029 62 V CA -0.764 61.532 62.300 -0.007 0.000 0.870 62 V CB 0.668 32.151 31.823 -0.566 0.000 0.984 62 V HN 0.571 nan 8.190 nan 0.000 0.451 63 F N 6.339 126.332 119.950 0.072 0.000 2.444 63 F HA 0.525 5.054 4.527 0.003 0.000 0.360 63 F C 0.448 176.239 175.800 -0.015 0.000 1.106 63 F CA -0.108 57.917 58.000 0.042 0.000 1.170 63 F CB 0.317 39.346 39.000 0.049 0.000 1.113 63 F HN 0.714 nan 8.300 nan 0.000 0.521 64 E N 4.334 124.271 120.200 -0.437 0.000 2.390 64 E HA 0.713 5.065 4.350 0.003 0.000 0.277 64 E C -1.884 174.562 176.600 -0.257 0.000 0.939 64 E CA -1.533 54.732 56.400 -0.226 0.000 0.769 64 E CB 1.582 31.407 29.700 0.208 0.000 1.251 64 E HN 0.622 nan 8.360 nan 0.000 0.450 65 A N 1.491 124.269 122.820 -0.071 0.000 2.366 65 A HA 0.467 4.788 4.320 0.003 0.000 0.322 65 A C 0.369 178.089 177.584 0.226 0.000 1.397 65 A CA -0.554 51.493 52.037 0.017 0.000 0.984 65 A CB -0.069 18.943 19.000 0.020 0.000 1.149 65 A HN 0.781 nan 8.150 nan 0.000 0.540 66 V N 0.334 120.308 119.914 0.100 0.000 3.252 66 V HA 0.579 4.701 4.120 0.003 0.000 0.320 66 V C 0.740 176.782 176.094 -0.087 0.000 1.459 66 V CA -0.016 62.265 62.300 -0.033 0.000 1.095 66 V CB -0.643 31.116 31.823 -0.107 0.000 0.997 66 V HN 2.091 nan 8.190 nan 0.000 0.469 67 G N 2.206 111.034 108.800 0.048 0.000 2.636 67 G HA2 -0.115 3.847 3.960 0.003 0.000 0.261 67 G HA3 -0.115 3.847 3.960 0.003 0.000 0.261 67 G C -1.633 173.269 174.900 0.003 0.000 1.018 67 G CA 0.001 45.122 45.100 0.036 0.000 1.308 67 G HN 0.654 nan 8.290 nan 0.000 0.514 68 P HA 0.689 nan 4.420 nan 0.000 0.314 68 P C 0.282 177.558 177.300 -0.041 0.000 1.306 68 P CA -0.734 62.366 63.100 -0.001 0.000 0.782 68 P CB 0.984 32.682 31.700 -0.003 0.000 1.337 69 V N 0.780 120.647 119.914 -0.078 0.000 2.585 69 V HA 0.174 4.296 4.120 0.003 0.000 0.296 69 V C 0.849 176.800 176.094 -0.238 0.000 1.035 69 V CA 0.735 62.905 62.300 -0.217 0.000 1.084 69 V CB -0.862 30.832 31.823 -0.215 0.000 0.953 69 V HN 0.728 nan 8.190 nan 0.000 0.483 70 K N 3.935 124.137 120.400 -0.331 0.000 2.556 70 K HA 0.528 4.849 4.320 0.003 0.000 0.289 70 K C -1.909 174.538 176.600 -0.256 0.000 1.040 70 K CA -1.091 55.046 56.287 -0.250 0.000 0.894 70 K CB 1.437 33.900 32.500 -0.062 0.000 1.547 70 K HN 0.241 nan 8.250 nan 0.000 0.417 71 Y N 0.349 120.728 120.300 0.131 0.000 2.323 71 Y HA 0.425 4.977 4.550 0.003 0.000 0.331 71 Y C -0.154 175.910 175.900 0.274 0.000 1.092 71 Y CA -0.413 57.812 58.100 0.208 0.000 1.150 71 Y CB 2.295 40.834 38.460 0.131 0.000 1.200 71 Y HN 0.465 nan 8.280 nan 0.000 0.472 72 T N 5.109 119.957 114.554 0.490 0.000 2.848 72 T HA 0.374 4.726 4.350 0.003 0.000 0.285 72 T C -2.829 172.060 174.700 0.314 0.000 0.995 72 T CA -1.899 60.445 62.100 0.407 0.000 0.970 72 T CB 1.738 70.845 68.868 0.397 0.000 0.976 72 T HN 0.215 nan 8.240 nan 0.000 0.441 73 P HA 0.068 nan 4.420 nan 0.000 0.266 73 P C 0.858 178.134 177.300 -0.040 0.000 1.195 73 P CA -0.428 62.525 63.100 -0.245 0.000 0.768 73 P CB 0.526 32.101 31.700 -0.209 0.000 0.838 74 L N 4.671 125.817 121.223 -0.127 0.000 2.012 74 L HA -0.208 4.133 4.340 0.003 0.000 0.210 74 L C 1.930 178.850 176.870 0.082 0.000 1.073 74 L CA 2.058 56.900 54.840 0.002 0.000 0.748 74 L CB -0.866 41.143 42.059 -0.084 0.000 0.891 74 L HN 0.270 nan 8.230 nan 0.000 0.431 75 K N -1.056 119.351 120.400 0.011 0.000 2.057 75 K HA -0.204 4.118 4.320 0.003 0.000 0.207 75 K C 2.133 178.771 176.600 0.063 0.000 1.049 75 K CA 1.825 58.131 56.287 0.032 0.000 0.931 75 K CB -0.198 32.299 32.500 -0.004 0.000 0.714 75 K HN 0.515 nan 8.250 nan 0.000 0.440 76 Q N -0.500 119.344 119.800 0.074 0.000 2.050 76 Q HA -0.216 4.125 4.340 0.003 0.000 0.202 76 Q C 1.891 178.016 176.000 0.207 0.000 0.980 76 Q CA 1.740 57.594 55.803 0.085 0.000 0.840 76 Q CB -0.223 28.592 28.738 0.129 0.000 0.898 76 Q HN 0.423 nan 8.270 nan 0.000 0.424 77 W N 1.225 122.601 121.300 0.128 0.000 2.335 77 W HA -0.206 4.456 4.660 0.003 0.000 0.311 77 W C 1.746 178.358 176.519 0.155 0.000 1.213 77 W CA 1.472 58.934 57.345 0.195 0.000 1.274 77 W CB -0.202 29.338 29.460 0.134 0.000 1.148 77 W HN 0.040 nan 8.180 nan 0.000 0.498 78 I N 0.495 121.310 120.570 0.409 0.000 2.226 78 I HA -0.326 3.846 4.170 0.003 0.000 0.245 78 I C 2.544 178.686 176.117 0.043 0.000 1.100 78 I CA 1.525 62.967 61.300 0.236 0.000 1.374 78 I CB -0.965 37.126 38.000 0.152 0.000 1.057 78 I HN 0.099 nan 8.210 nan 0.000 0.413 79 A N -0.380 122.440 122.820 0.000 0.000 2.067 79 A HA -0.211 4.111 4.320 0.003 0.000 0.219 79 A C 2.058 179.531 177.584 -0.186 0.000 1.158 79 A CA 1.285 53.266 52.037 -0.093 0.000 0.661 79 A CB -0.837 18.086 19.000 -0.128 0.000 0.801 79 A HN 0.454 nan 8.150 nan 0.000 0.452 80 H N 0.006 118.989 119.070 -0.145 0.000 2.495 80 H HA 0.003 4.561 4.556 0.003 0.000 0.287 80 H C 1.462 176.655 175.328 -0.225 0.000 1.033 80 H CA 0.578 56.507 56.048 -0.198 0.000 1.307 80 H CB -0.304 29.296 29.762 -0.271 0.000 1.401 80 H HN 0.466 nan 8.280 nan 0.000 0.555 81 G N 1.112 109.822 108.800 -0.150 0.000 2.483 81 G HA2 0.041 4.003 3.960 0.003 0.000 0.248 81 G HA3 0.041 4.003 3.960 0.003 0.000 0.248 81 G C -0.167 174.678 174.900 -0.092 0.000 1.248 81 G CA -0.497 44.520 45.100 -0.138 0.000 0.838 81 G HN 0.289 nan 8.290 nan 0.000 0.566 82 E N 1.023 121.172 120.200 -0.085 0.000 2.480 82 E HA 0.011 4.363 4.350 0.003 0.000 0.258 82 E C 0.418 176.937 176.600 -0.134 0.000 0.984 82 E CA 0.212 56.558 56.400 -0.091 0.000 0.930 82 E CB 0.091 29.747 29.700 -0.073 0.000 0.936 82 E HN 0.527 nan 8.360 nan 0.000 0.466 83 K N 2.717 123.054 120.400 -0.104 0.000 3.104 83 K HA -0.275 4.047 4.320 0.003 0.000 0.285 83 K C 0.708 177.253 176.600 -0.092 0.000 1.136 83 K CA 0.667 56.891 56.287 -0.105 0.000 0.842 83 K CB -1.614 30.806 32.500 -0.134 0.000 1.217 83 K HN 0.989 nan 8.250 nan 0.000 0.467 84 G N 0.321 109.083 108.800 -0.063 0.000 2.168 84 G HA2 -0.384 3.578 3.960 0.003 0.000 0.257 84 G HA3 -0.384 3.578 3.960 0.003 0.000 0.257 84 G C -0.118 174.825 174.900 0.072 0.000 0.997 84 G CA 0.859 45.975 45.100 0.026 0.000 0.708 84 G HN 0.367 nan 8.290 nan 0.000 0.520 85 K N -0.229 120.083 120.400 -0.146 0.000 2.350 85 K HA 0.539 4.861 4.320 0.003 0.000 0.279 85 K C 0.060 176.661 176.600 0.002 0.000 1.027 85 K CA 0.026 56.091 56.287 -0.370 0.000 0.969 85 K CB 0.526 32.320 32.500 -1.177 0.000 0.954 85 K HN 0.646 nan 8.250 nan 0.000 0.474 86 Y N -1.832 118.601 120.300 0.222 0.000 2.638 86 Y HA 0.669 5.221 4.550 0.003 0.000 0.335 86 Y C -1.584 174.675 175.900 0.598 0.000 1.155 86 Y CA -1.384 57.038 58.100 0.536 0.000 1.046 86 Y CB 1.228 39.954 38.460 0.442 0.000 1.303 86 Y HN 0.249 nan 8.280 nan 0.000 0.460 87 V N 2.280 122.574 119.914 0.633 0.000 2.888 87 V HA 0.836 4.958 4.120 0.003 0.000 0.309 87 V C -1.910 174.356 176.094 0.286 0.000 1.114 87 V CA -0.709 61.777 62.300 0.311 0.000 0.940 87 V CB 2.095 34.030 31.823 0.187 0.000 1.021 87 V HN 0.876 nan 8.190 nan 0.000 0.426 88 V N 6.763 126.692 119.914 0.025 0.000 2.588 88 V HA 0.751 4.873 4.120 0.003 0.000 0.304 88 V C -0.458 175.556 176.094 -0.134 0.000 1.042 88 V CA -0.823 61.398 62.300 -0.131 0.000 0.877 88 V CB 2.100 33.527 31.823 -0.661 0.000 0.996 88 V HN 0.873 nan 8.190 nan 0.000 0.425 89 R N 3.298 123.762 120.500 -0.059 0.000 2.637 89 R HA 0.713 5.054 4.340 0.003 0.000 0.291 89 R C -0.612 175.646 176.300 -0.069 0.000 0.963 89 R CA -0.791 55.230 56.100 -0.132 0.000 0.901 89 R CB 2.728 32.909 30.300 -0.200 0.000 1.160 89 R HN 0.810 nan 8.270 nan 0.000 0.457 90 R N 0.901 121.358 120.500 -0.072 0.000 2.740 90 R HA 0.344 4.685 4.340 0.003 0.000 0.273 90 R C -0.906 175.375 176.300 -0.031 0.000 0.998 90 R CA -0.720 55.376 56.100 -0.008 0.000 0.900 90 R CB 1.819 32.144 30.300 0.043 0.000 1.223 90 R HN 0.319 nan 8.270 nan 0.000 0.466 91 V N 2.904 122.819 119.914 0.001 0.000 2.617 91 V HA -0.036 4.086 4.120 0.003 0.000 0.304 91 V C 0.615 176.705 176.094 -0.006 0.000 1.040 91 V CA 0.546 62.839 62.300 -0.012 0.000 1.149 91 V CB 0.774 32.618 31.823 0.035 0.000 0.914 91 V HN 0.759 nan 8.190 nan 0.000 0.487 92 E N 3.345 123.531 120.200 -0.023 0.000 2.415 92 E HA 0.326 4.678 4.350 0.003 0.000 0.263 92 E C 1.263 177.862 176.600 -0.002 0.000 0.995 92 E CA 0.830 57.221 56.400 -0.016 0.000 0.915 92 E CB 0.367 30.052 29.700 -0.025 0.000 0.951 92 E HN 0.987 nan 8.360 nan 0.000 0.449 93 G N 2.722 111.526 108.800 0.006 0.000 2.225 93 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 93 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 93 G C 0.572 175.483 174.900 0.018 0.000 0.988 93 G CA -0.040 45.066 45.100 0.011 0.000 0.625 93 G HN 1.439 nan 8.290 nan 0.000 0.527 94 G N -1.225 107.590 108.800 0.023 0.000 2.730 94 G HA2 0.169 4.130 3.960 0.003 0.000 0.686 94 G HA3 0.169 4.130 3.960 0.003 0.000 0.686 94 G C -0.316 174.602 174.900 0.029 0.000 1.343 94 G CA -0.205 44.915 45.100 0.033 0.000 0.826 94 G HN 1.230 nan 8.290 nan 0.000 0.582 95 L N 0.830 122.072 121.223 0.033 0.000 2.343 95 L HA 0.634 4.975 4.340 0.003 0.000 0.275 95 L C 1.470 178.343 176.870 0.005 0.000 1.056 95 L CA -0.368 54.484 54.840 0.020 0.000 0.804 95 L CB 1.751 43.822 42.059 0.020 0.000 1.203 95 L HN 1.024 nan 8.230 nan 0.000 0.440 96 S N 0.694 116.392 115.700 -0.005 0.000 2.614 96 S HA 0.168 4.640 4.470 0.003 0.000 0.265 96 S C 1.110 175.697 174.600 -0.021 0.000 1.303 96 S CA -0.881 57.312 58.200 -0.012 0.000 1.000 96 S CB 1.461 64.652 63.200 -0.014 0.000 0.935 96 S HN 0.338 nan 8.310 nan 0.000 0.551 97 V N 1.407 121.307 119.914 -0.023 0.000 2.332 97 V HA -0.193 3.929 4.120 0.003 0.000 0.248 97 V C 2.780 178.850 176.094 -0.040 0.000 1.055 97 V CA 2.436 64.718 62.300 -0.031 0.000 1.038 97 V CB -1.287 30.520 31.823 -0.028 0.000 0.651 97 V HN 1.062 nan 8.190 nan 0.000 0.450 98 E N -0.179 119.999 120.200 -0.036 0.000 2.077 98 E HA -0.288 4.064 4.350 0.003 0.000 0.193 98 E C 2.268 178.836 176.600 -0.055 0.000 0.989 98 E CA 1.616 57.990 56.400 -0.042 0.000 0.800 98 E CB -0.120 29.560 29.700 -0.034 0.000 0.746 98 E HN 0.699 nan 8.360 nan 0.000 0.452 99 Q N 0.050 119.819 119.800 -0.052 0.000 2.084 99 Q HA -0.224 4.118 4.340 0.003 0.000 0.202 99 Q C 2.363 178.301 176.000 -0.102 0.000 0.978 99 Q CA 1.775 57.535 55.803 -0.071 0.000 0.844 99 Q CB -0.089 28.620 28.738 -0.050 0.000 0.898 99 Q HN 0.409 nan 8.270 nan 0.000 0.426 100 Q N 0.506 120.256 119.800 -0.083 0.000 2.030 100 Q HA -0.245 4.097 4.340 0.003 0.000 0.204 100 Q C 2.153 178.088 176.000 -0.109 0.000 0.986 100 Q CA 1.560 57.305 55.803 -0.096 0.000 0.843 100 Q CB -0.107 28.593 28.738 -0.063 0.000 0.904 100 Q HN 0.434 nan 8.270 nan 0.000 0.420 101 Q N 0.559 120.306 119.800 -0.088 0.000 2.096 101 Q HA -0.191 4.151 4.340 0.003 0.000 0.204 101 Q C 2.018 177.957 176.000 -0.102 0.000 0.982 101 Q CA 1.280 57.031 55.803 -0.086 0.000 0.850 101 Q CB -0.063 28.635 28.738 -0.067 0.000 0.901 101 Q HN 0.254 nan 8.270 nan 0.000 0.422 102 K N 0.410 120.746 120.400 -0.107 0.000 2.057 102 K HA -0.131 4.191 4.320 0.003 0.000 0.207 102 K C 2.103 178.606 176.600 -0.162 0.000 1.049 102 K CA 1.015 57.232 56.287 -0.117 0.000 0.931 102 K CB -0.137 32.298 32.500 -0.108 0.000 0.714 102 K HN 0.189 nan 8.250 nan 0.000 0.440 103 L N 0.360 121.452 121.223 -0.219 0.000 2.046 103 L HA -0.192 4.150 4.340 0.003 0.000 0.208 103 L C 2.569 179.278 176.870 -0.268 0.000 1.077 103 L CA 1.177 55.833 54.840 -0.307 0.000 0.747 103 L CB -0.528 41.282 42.059 -0.414 0.000 0.896 103 L HN 0.204 nan 8.230 nan 0.000 0.432 104 A N -0.949 121.748 122.820 -0.204 0.000 1.898 104 A HA -0.200 4.121 4.320 0.003 0.000 0.216 104 A C 2.262 179.763 177.584 -0.139 0.000 1.181 104 A CA 1.190 53.123 52.037 -0.173 0.000 0.620 104 A CB -0.337 18.588 19.000 -0.126 0.000 0.819 104 A HN 0.355 nan 8.150 nan 0.000 0.442 105 Q N -0.439 119.293 119.800 -0.114 0.000 2.084 105 Q HA -0.110 4.232 4.340 0.003 0.000 0.202 105 Q C 2.193 178.147 176.000 -0.076 0.000 0.978 105 Q CA 2.070 57.825 55.803 -0.080 0.000 0.844 105 Q CB -1.035 27.662 28.738 -0.068 0.000 0.898 105 Q HN 0.658 nan 8.270 nan 0.000 0.426 106 T N 1.192 115.689 114.554 -0.095 0.000 2.821 106 T HA -0.052 4.300 4.350 0.003 0.000 0.267 106 T C 1.831 176.539 174.700 0.014 0.000 1.046 106 T CA 1.178 63.255 62.100 -0.037 0.000 1.139 106 T CB -0.204 68.636 68.868 -0.046 0.000 0.871 106 T HN 0.390 nan 8.240 nan 0.000 0.454 107 A N 2.039 124.745 122.820 -0.191 0.000 1.940 107 A HA -0.178 4.144 4.320 0.003 0.000 0.219 107 A C 2.209 179.753 177.584 -0.067 0.000 1.176 107 A CA 1.672 53.431 52.037 -0.463 0.000 0.631 107 A CB -0.501 17.809 19.000 -1.150 0.000 0.814 107 A HN 0.479 nan 8.150 nan 0.000 0.446 108 K N -0.508 119.876 120.400 -0.027 0.000 2.160 108 K HA -0.176 4.146 4.320 0.003 0.000 0.206 108 K C 2.049 178.680 176.600 0.052 0.000 1.047 108 K CA 1.558 57.879 56.287 0.058 0.000 0.930 108 K CB -0.212 32.309 32.500 0.035 0.000 0.720 108 K HN 0.472 nan 8.250 nan 0.000 0.450 109 R N -0.478 120.025 120.500 0.005 0.000 2.237 109 R HA -0.112 4.230 4.340 0.003 0.000 0.219 109 R C 1.249 177.412 176.300 -0.229 0.000 1.080 109 R CA 1.134 57.141 56.100 -0.156 0.000 0.995 109 R CB -0.066 30.048 30.300 -0.311 0.000 0.875 109 R HN 0.335 nan 8.270 nan 0.000 0.462 110 Y N 0.190 120.532 120.300 0.069 0.000 2.458 110 Y HA 0.193 4.745 4.550 0.003 0.000 0.254 110 Y C 0.731 176.667 175.900 0.059 0.000 1.120 110 Y CA -0.495 57.657 58.100 0.087 0.000 1.282 110 Y CB 0.338 38.906 38.460 0.180 0.000 1.109 110 Y HN -0.126 nan 8.280 nan 0.000 0.526 111 L N 0.319 121.656 121.223 0.189 0.000 2.525 111 L HA 0.091 4.432 4.340 0.003 0.000 0.278 111 L C 1.460 178.342 176.870 0.020 0.000 1.218 111 L CA 1.385 56.263 54.840 0.063 0.000 0.878 111 L CB 0.099 42.172 42.059 0.024 0.000 1.127 111 L HN 0.572 nan 8.230 nan 0.000 0.492 112 G N 1.811 110.606 108.800 -0.009 0.000 2.234 112 G HA2 -0.242 3.720 3.960 0.003 0.000 0.235 112 G HA3 -0.242 3.720 3.960 0.003 0.000 0.235 112 G C 0.349 175.252 174.900 0.004 0.000 0.997 112 G CA -0.350 44.750 45.100 -0.001 0.000 0.623 112 G HN 0.538 nan 8.290 nan 0.000 0.514 113 K N 2.395 122.801 120.400 0.010 0.000 2.412 113 K HA 0.338 4.660 4.320 0.003 0.000 0.281 113 K C -1.995 174.610 176.600 0.009 0.000 1.027 113 K CA -1.039 55.257 56.287 0.014 0.000 0.989 113 K CB 1.062 33.584 32.500 0.036 0.000 0.935 113 K HN 0.223 nan 8.250 nan 0.000 0.475 114 P HA -0.080 nan 4.420 nan 0.000 0.273 114 P C -0.807 176.492 177.300 -0.002 0.000 1.250 114 P CA -0.239 62.879 63.100 0.030 0.000 0.793 114 P CB 0.347 32.079 31.700 0.052 0.000 1.011 115 Y N 0.448 120.643 120.300 -0.175 0.000 2.425 115 Y HA 0.060 4.612 4.550 0.003 0.000 0.331 115 Y C 0.737 176.368 175.900 -0.448 0.000 1.157 115 Y CA 0.196 58.085 58.100 -0.351 0.000 1.372 115 Y CB -0.034 38.068 38.460 -0.596 0.000 1.253 115 Y HN 0.231 nan 8.280 nan 0.000 0.536 116 D N 5.914 125.691 120.400 -1.039 0.000 2.435 116 D HA 0.017 4.659 4.640 0.003 0.000 0.230 116 D C 0.246 176.024 176.300 -0.870 0.000 1.215 116 D CA 0.209 53.819 54.000 -0.651 0.000 0.947 116 D CB -0.278 40.392 40.800 -0.216 0.000 1.048 116 D HN 0.556 nan 8.370 nan 0.000 0.512 117 F N 0.882 120.629 119.950 -0.338 0.000 2.451 117 F HA -0.067 4.462 4.527 0.003 0.000 0.299 117 F C 2.550 178.032 175.800 -0.530 0.000 1.101 117 F CA 0.408 58.195 58.000 -0.356 0.000 1.436 117 F CB -0.018 38.883 39.000 -0.164 0.000 1.074 117 F HN 0.262 nan 8.300 nan 0.000 0.553 118 S N -1.154 114.445 115.700 -0.169 0.000 2.558 118 S HA 0.031 4.503 4.470 0.003 0.000 0.217 118 S C 0.085 174.724 174.600 0.064 0.000 0.975 118 S CA -0.126 58.090 58.200 0.028 0.000 0.912 118 S CB -0.564 62.711 63.200 0.126 0.000 0.776 118 S HN 0.314 nan 8.310 nan 0.000 0.526 119 F N 1.942 121.856 119.950 -0.059 0.000 3.048 119 F HA -0.177 4.352 4.527 0.003 0.000 0.269 119 F C 0.798 176.631 175.800 0.054 0.000 0.960 119 F CA 0.194 58.017 58.000 -0.295 0.000 0.909 119 F CB -2.532 36.223 39.000 -0.409 0.000 0.837 119 F HN 0.084 nan 8.300 nan 0.000 0.768 120 S N -0.287 115.596 115.700 0.305 0.000 2.584 120 S HA 0.165 4.637 4.470 0.003 0.000 0.273 120 S C 0.767 175.639 174.600 0.452 0.000 1.311 120 S CA -0.484 57.908 58.200 0.320 0.000 1.034 120 S CB 0.641 63.959 63.200 0.198 0.000 0.939 120 S HN 0.496 nan 8.310 nan 0.000 0.513 121 W N 4.062 125.461 121.300 0.166 0.000 3.077 121 W HA 0.050 4.711 4.660 0.003 0.000 0.245 121 W C 0.744 177.321 176.519 0.097 0.000 1.316 121 W CA 0.142 57.561 57.345 0.124 0.000 1.537 121 W CB -0.105 29.396 29.460 0.068 0.000 1.131 121 W HN 0.851 nan 8.180 nan 0.000 0.695 122 S N 0.080 115.849 115.700 0.115 0.000 2.589 122 S HA -0.029 4.443 4.470 0.003 0.000 0.265 122 S C 0.726 175.288 174.600 -0.064 0.000 1.342 122 S CA -0.147 58.061 58.200 0.013 0.000 1.005 122 S CB 1.121 64.354 63.200 0.054 0.000 0.909 122 S HN 0.064 nan 8.310 nan 0.000 0.555 123 D N 0.519 120.884 120.400 -0.059 0.000 2.349 123 D HA 0.023 4.665 4.640 0.003 0.000 0.215 123 D C 0.854 177.145 176.300 -0.014 0.000 1.016 123 D CA 0.421 54.395 54.000 -0.044 0.000 0.870 123 D CB -0.299 40.480 40.800 -0.036 0.000 0.917 123 D HN 0.582 nan 8.370 nan 0.000 0.524 124 D N 0.779 121.175 120.400 -0.005 0.000 2.133 124 D HA -0.134 4.508 4.640 0.003 0.000 0.192 124 D C 0.807 177.108 176.300 0.002 0.000 1.001 124 D CA 1.339 55.341 54.000 0.003 0.000 0.844 124 D CB 0.197 41.007 40.800 0.017 0.000 0.944 124 D HN 0.236 nan 8.370 nan 0.000 0.447 125 R N -0.729 119.768 120.500 -0.005 0.000 2.836 125 R HA 0.492 4.834 4.340 0.003 0.000 0.269 125 R C -0.678 175.591 176.300 -0.053 0.000 1.010 125 R CA -0.818 55.264 56.100 -0.031 0.000 0.930 125 R CB 1.862 32.132 30.300 -0.049 0.000 1.218 125 R HN -0.118 nan 8.270 nan 0.000 0.473 126 Q N 1.365 121.104 119.800 -0.102 0.000 2.323 126 Q HA 0.293 4.635 4.340 0.003 0.000 0.271 126 Q C -1.252 174.634 176.000 -0.190 0.000 1.048 126 Q CA -0.622 55.101 55.803 -0.133 0.000 0.792 126 Q CB 2.386 31.066 28.738 -0.097 0.000 1.280 126 Q HN 0.616 nan 8.270 nan 0.000 0.441 127 Y N -1.542 118.635 120.300 -0.205 0.000 2.618 127 Y HA 0.453 5.004 4.550 0.003 0.000 0.326 127 Y C 1.620 177.587 175.900 0.112 0.000 1.168 127 Y CA -0.877 57.133 58.100 -0.150 0.000 1.269 127 Y CB 0.010 38.451 38.460 -0.032 0.000 1.388 127 Y HN 0.688 nan 8.280 nan 0.000 0.528 128 C N -1.133 118.425 119.300 0.429 0.000 2.436 128 C HA -0.104 4.358 4.460 0.003 0.000 0.277 128 C C 2.397 177.445 174.990 0.096 0.000 1.241 128 C CA 1.200 60.379 59.018 0.268 0.000 1.721 128 C CB -1.701 26.300 27.740 0.436 0.000 2.043 128 C HN 0.927 nan 8.230 nan 0.000 0.472 129 S N 1.020 116.825 115.700 0.175 0.000 2.436 129 S HA -0.129 4.343 4.470 0.003 0.000 0.228 129 S C 1.866 176.492 174.600 0.044 0.000 1.014 129 S CA 1.164 59.460 58.200 0.160 0.000 0.950 129 S CB -0.758 62.621 63.200 0.298 0.000 0.784 129 S HN 0.833 nan 8.310 nan 0.000 0.504 130 E N 1.164 121.140 120.200 -0.373 0.000 2.038 130 E HA -0.159 4.193 4.350 0.003 0.000 0.195 130 E C 1.996 178.468 176.600 -0.212 0.000 1.000 130 E CA 1.517 57.651 56.400 -0.443 0.000 0.803 130 E CB -0.264 28.742 29.700 -1.156 0.000 0.750 130 E HN 0.354 nan 8.360 nan 0.000 0.448 131 V N 0.211 119.977 119.914 -0.247 0.000 2.427 131 V HA -0.178 3.944 4.120 0.003 0.000 0.248 131 V C 2.314 178.360 176.094 -0.081 0.000 1.051 131 V CA 1.423 63.572 62.300 -0.252 0.000 1.048 131 V CB 0.090 31.771 31.823 -0.236 0.000 0.666 131 V HN 0.244 nan 8.190 nan 0.000 0.456 132 V N -1.094 118.852 119.914 0.053 0.000 2.343 132 V HA -0.282 3.840 4.120 0.003 0.000 0.247 132 V C 2.008 178.229 176.094 0.212 0.000 1.051 132 V CA 2.596 64.988 62.300 0.154 0.000 1.036 132 V CB -0.883 31.011 31.823 0.118 0.000 0.654 132 V HN 0.830 nan 8.190 nan 0.000 0.451 133 W N 1.057 122.388 121.300 0.051 0.000 2.379 133 W HA -0.143 4.519 4.660 0.004 0.000 0.307 133 W C 2.537 179.111 176.519 0.092 0.000 1.200 133 W CA 1.726 59.139 57.345 0.113 0.000 1.297 133 W CB -0.022 29.556 29.460 0.197 0.000 1.140 133 W HN 0.065 nan 8.180 nan 0.000 0.507 134 K N -0.419 120.172 120.400 0.318 0.000 2.097 134 K HA -0.160 4.162 4.320 0.003 0.000 0.205 134 K C 1.762 178.323 176.600 -0.065 0.000 1.050 134 K CA 1.610 57.967 56.287 0.117 0.000 0.938 134 K CB -0.677 31.777 32.500 -0.078 0.000 0.718 134 K HN 0.069 nan 8.250 nan 0.000 0.442 135 V N 0.546 120.361 119.914 -0.165 0.000 2.295 135 V HA -0.268 3.854 4.120 0.003 0.000 0.246 135 V C 1.887 177.893 176.094 -0.147 0.000 1.049 135 V CA 1.714 63.914 62.300 -0.166 0.000 1.024 135 V CB -0.515 31.174 31.823 -0.222 0.000 0.648 135 V HN 0.245 nan 8.190 nan 0.000 0.447 136 Y N 0.148 120.332 120.300 -0.194 0.000 2.242 136 Y HA -0.259 4.293 4.550 0.002 0.000 0.291 136 Y C 2.717 178.459 175.900 -0.263 0.000 1.137 136 Y CA 2.097 60.063 58.100 -0.224 0.000 1.181 136 Y CB -0.246 38.055 38.460 -0.265 0.000 0.989 136 Y HN 0.296 nan 8.280 nan 0.000 0.527 137 Q N 0.627 120.298 119.800 -0.215 0.000 2.046 137 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 137 Q C 1.609 177.552 176.000 -0.095 0.000 0.975 137 Q CA 2.013 57.650 55.803 -0.277 0.000 0.836 137 Q CB -0.527 27.899 28.738 -0.519 0.000 0.896 137 Q HN 0.345 nan 8.270 nan 0.000 0.428 138 N N -0.183 118.495 118.700 -0.036 0.000 2.188 138 N HA -0.074 4.668 4.740 0.003 0.000 0.184 138 N C 1.458 176.951 175.510 -0.027 0.000 1.018 138 N CA 1.344 54.400 53.050 0.010 0.000 0.858 138 N CB -0.137 38.404 38.487 0.090 0.000 0.989 138 N HN 0.421 nan 8.380 nan 0.000 0.426 139 A N 0.613 123.388 122.820 -0.075 0.000 1.903 139 A HA 0.120 4.442 4.320 0.003 0.000 0.213 139 A C 2.011 179.537 177.584 -0.097 0.000 1.185 139 A CA 0.764 52.737 52.037 -0.106 0.000 0.628 139 A CB -0.081 18.808 19.000 -0.185 0.000 0.830 139 A HN 0.172 nan 8.150 nan 0.000 0.446 140 L N -2.463 118.703 121.223 -0.095 0.000 2.878 140 L HA 0.321 4.663 4.340 0.003 0.000 0.253 140 L C 1.398 178.247 176.870 -0.036 0.000 1.135 140 L CA 0.442 55.245 54.840 -0.062 0.000 0.943 140 L CB 0.392 42.420 42.059 -0.051 0.000 1.307 140 L HN 0.517 nan 8.230 nan 0.000 0.545 141 G N 1.318 110.090 108.800 -0.047 0.000 2.147 141 G HA2 -0.286 3.676 3.960 0.003 0.000 0.244 141 G HA3 -0.286 3.676 3.960 0.003 0.000 0.244 141 G C 0.095 174.962 174.900 -0.054 0.000 1.005 141 G CA 0.130 45.205 45.100 -0.042 0.000 0.713 141 G HN 0.228 nan 8.290 nan 0.000 0.515 142 M N -0.172 119.387 119.600 -0.069 0.000 2.264 142 M HA 0.447 4.929 4.480 0.003 0.000 0.352 142 M C 0.697 176.845 176.300 -0.253 0.000 1.173 142 M CA -0.418 54.830 55.300 -0.086 0.000 1.075 142 M CB 1.392 33.994 32.600 0.002 0.000 1.621 142 M HN 0.096 nan 8.290 nan 0.000 0.457 143 R N 2.081 122.454 120.500 -0.213 0.000 2.233 143 R HA 0.370 4.712 4.340 0.003 0.000 0.334 143 R C -0.908 175.290 176.300 -0.169 0.000 1.037 143 R CA -0.356 55.571 56.100 -0.289 0.000 0.920 143 R CB 0.720 31.069 30.300 0.081 0.000 1.137 143 R HN 0.459 nan 8.270 nan 0.000 0.492 144 V N 3.114 122.803 119.914 -0.374 0.000 2.125 144 V HA 0.461 4.583 4.120 0.003 0.000 0.263 144 V C 0.460 176.652 176.094 0.163 0.000 1.365 144 V CA -0.205 61.981 62.300 -0.190 0.000 1.276 144 V CB 0.404 31.941 31.823 -0.477 0.000 1.350 144 V HN 1.023 nan 8.190 nan 0.000 0.487 145 G N 2.267 111.243 108.800 0.293 0.000 2.379 145 G HA2 0.039 4.001 3.960 0.003 0.000 0.609 145 G HA3 0.039 4.001 3.960 0.003 0.000 0.609 145 G C -1.066 174.050 174.900 0.361 0.000 1.484 145 G CA -1.004 44.310 45.100 0.358 0.000 0.921 145 G HN 0.217 nan 8.290 nan 0.000 0.658 146 E N 1.005 121.302 120.200 0.162 0.000 2.313 146 E HA 0.322 4.674 4.350 0.003 0.000 0.276 146 E C 0.603 177.166 176.600 -0.062 0.000 1.031 146 E CA -0.115 56.319 56.400 0.058 0.000 0.857 146 E CB 1.211 30.915 29.700 0.006 0.000 1.040 146 E HN 0.585 nan 8.360 nan 0.000 0.408 147 Q N 1.551 121.246 119.800 -0.174 0.000 2.230 147 Q HA 0.313 4.655 4.340 0.003 0.000 0.248 147 Q C -0.015 175.840 176.000 -0.242 0.000 0.915 147 Q CA -0.389 55.214 55.803 -0.333 0.000 0.900 147 Q CB 1.375 29.795 28.738 -0.530 0.000 1.229 147 Q HN 0.436 nan 8.270 nan 0.000 0.439 148 Q N 0.038 119.701 119.800 -0.228 0.000 2.511 148 Q HA 0.504 4.845 4.340 0.003 0.000 0.289 148 Q C -1.367 174.550 176.000 -0.139 0.000 1.021 148 Q CA -1.140 54.525 55.803 -0.229 0.000 0.785 148 Q CB 1.551 30.071 28.738 -0.364 0.000 1.472 148 Q HN 0.256 nan 8.270 nan 0.000 0.411 149 K N 0.656 120.978 120.400 -0.129 0.000 2.295 149 K HA 0.084 4.406 4.320 0.003 0.000 0.270 149 K C 0.754 177.403 176.600 0.082 0.000 1.011 149 K CA -0.351 55.909 56.287 -0.045 0.000 0.953 149 K CB 0.725 33.189 32.500 -0.061 0.000 0.956 149 K HN 0.565 nan 8.250 nan 0.000 0.477 150 L N 4.235 125.530 121.223 0.121 0.000 2.081 150 L HA -0.259 4.083 4.340 0.003 0.000 0.212 150 L C 2.051 179.038 176.870 0.195 0.000 1.080 150 L CA 1.903 56.860 54.840 0.196 0.000 0.754 150 L CB -0.465 41.608 42.059 0.024 0.000 0.893 150 L HN 0.678 nan 8.230 nan 0.000 0.433 151 K N -1.015 119.423 120.400 0.064 0.000 2.280 151 K HA -0.177 4.145 4.320 0.003 0.000 0.202 151 K C 1.522 178.123 176.600 0.002 0.000 1.047 151 K CA 1.788 58.090 56.287 0.025 0.000 0.942 151 K CB -0.456 32.036 32.500 -0.012 0.000 0.739 151 K HN 0.483 nan 8.250 nan 0.000 0.457 152 E N 0.127 120.297 120.200 -0.050 0.000 2.481 152 E HA 0.077 4.428 4.350 0.003 0.000 0.195 152 E C -0.314 176.097 176.600 -0.315 0.000 1.047 152 E CA -0.164 56.122 56.400 -0.191 0.000 0.867 152 E CB 0.018 29.561 29.700 -0.262 0.000 0.858 152 E HN 0.177 nan 8.360 nan 0.000 0.513 153 F N 1.019 120.906 119.950 -0.105 0.000 2.390 153 F HA 0.068 4.597 4.527 0.003 0.000 0.307 153 F C 1.039 176.772 175.800 -0.112 0.000 1.227 153 F CA -0.606 57.323 58.000 -0.120 0.000 1.179 153 F CB 0.403 39.340 39.000 -0.106 0.000 1.280 153 F HN -0.210 nan 8.300 nan 0.000 0.548 154 D N 1.593 122.040 120.400 0.078 0.000 2.422 154 D HA 0.168 4.809 4.640 0.003 0.000 0.227 154 D C 0.129 176.478 176.300 0.081 0.000 1.190 154 D CA 0.233 54.246 54.000 0.023 0.000 0.905 154 D CB 0.018 40.804 40.800 -0.024 0.000 1.034 154 D HN 0.398 nan 8.370 nan 0.000 0.507 155 L N 2.518 123.780 121.223 0.066 0.000 2.685 155 L HA 0.066 4.408 4.340 0.003 0.000 0.233 155 L C 1.950 178.851 176.870 0.053 0.000 1.173 155 L CA -0.091 54.787 54.840 0.063 0.000 0.961 155 L CB -0.106 41.986 42.059 0.056 0.000 1.217 155 L HN 0.271 nan 8.230 nan 0.000 0.478 156 S N -1.870 113.861 115.700 0.053 0.000 2.470 156 S HA -0.047 4.425 4.470 0.003 0.000 0.225 156 S C 1.044 175.670 174.600 0.044 0.000 1.006 156 S CA -0.151 58.075 58.200 0.044 0.000 0.934 156 S CB -0.212 63.012 63.200 0.040 0.000 0.778 156 S HN 0.462 nan 8.310 nan 0.000 0.517 157 N N 3.077 121.809 118.700 0.053 0.000 2.483 157 N HA 0.150 4.892 4.740 0.003 0.000 0.264 157 N C -2.044 173.490 175.510 0.039 0.000 1.197 157 N CA -1.328 51.749 53.050 0.044 0.000 0.927 157 N CB 1.354 39.870 38.487 0.049 0.000 1.065 157 N HN 0.020 nan 8.380 nan 0.000 0.461 158 P HA -0.127 nan 4.420 nan 0.000 0.218 158 P C 1.556 178.875 177.300 0.032 0.000 1.148 158 P CA 0.512 63.630 63.100 0.029 0.000 0.822 158 P CB 0.249 31.962 31.700 0.022 0.000 0.784 159 L N -0.494 120.747 121.223 0.031 0.000 2.046 159 L HA -0.132 4.210 4.340 0.003 0.000 0.208 159 L C 2.114 179.011 176.870 0.044 0.000 1.077 159 L CA 1.879 56.739 54.840 0.033 0.000 0.747 159 L CB -1.156 40.921 42.059 0.030 0.000 0.896 159 L HN -0.188 nan 8.230 nan 0.000 0.432 160 V N -0.542 119.403 119.914 0.051 0.000 2.307 160 V HA -0.250 3.871 4.120 0.003 0.000 0.245 160 V C 2.679 178.815 176.094 0.069 0.000 1.045 160 V CA 1.621 63.959 62.300 0.063 0.000 1.024 160 V CB -0.698 31.164 31.823 0.065 0.000 0.651 160 V HN 0.501 nan 8.190 nan 0.000 0.449 161 Q N -0.079 119.756 119.800 0.058 0.000 2.135 161 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 161 Q C 2.424 178.459 176.000 0.059 0.000 0.981 161 Q CA 2.004 57.841 55.803 0.058 0.000 0.856 161 Q CB -0.670 28.094 28.738 0.044 0.000 0.902 161 Q HN 0.661 nan 8.270 nan 0.000 0.425 162 A N 1.164 124.013 122.820 0.048 0.000 1.898 162 A HA -0.155 4.167 4.320 0.003 0.000 0.216 162 A C 2.054 179.666 177.584 0.046 0.000 1.181 162 A CA 1.266 53.327 52.037 0.041 0.000 0.620 162 A CB -0.175 18.843 19.000 0.029 0.000 0.819 162 A HN 0.102 nan 8.150 nan 0.000 0.442 163 K N -0.181 120.252 120.400 0.056 0.000 2.097 163 K HA 0.048 4.370 4.320 0.003 0.000 0.205 163 K C 1.881 178.531 176.600 0.084 0.000 1.050 163 K CA 0.813 57.135 56.287 0.058 0.000 0.938 163 K CB -0.566 31.975 32.500 0.068 0.000 0.718 163 K HN 0.534 nan 8.250 nan 0.000 0.442 164 L N 1.008 122.312 121.223 0.134 0.000 2.056 164 L HA -0.140 4.202 4.340 0.003 0.000 0.207 164 L C 2.701 179.697 176.870 0.209 0.000 1.078 164 L CA 1.220 56.204 54.840 0.241 0.000 0.749 164 L CB -0.349 41.842 42.059 0.219 0.000 0.901 164 L HN 0.178 nan 8.230 nan 0.000 0.433 165 K N 0.424 120.896 120.400 0.120 0.000 2.057 165 K HA -0.266 4.056 4.320 0.003 0.000 0.207 165 K C 2.026 178.658 176.600 0.054 0.000 1.049 165 K CA 1.776 58.115 56.287 0.088 0.000 0.931 165 K CB -0.004 32.530 32.500 0.055 0.000 0.714 165 K HN 0.284 nan 8.250 nan 0.000 0.440 166 E N 0.186 120.401 120.200 0.025 0.000 2.051 166 E HA -0.256 4.096 4.350 0.003 0.000 0.192 166 E C 2.119 178.677 176.600 -0.070 0.000 0.991 166 E CA 1.232 57.621 56.400 -0.019 0.000 0.799 166 E CB -0.001 29.686 29.700 -0.022 0.000 0.748 166 E HN 0.095 nan 8.360 nan 0.000 0.449 167 R N -0.800 119.629 120.500 -0.118 0.000 2.075 167 R HA -0.073 4.269 4.340 0.003 0.000 0.226 167 R C 1.108 177.199 176.300 -0.348 0.000 1.114 167 R CA 1.659 57.563 56.100 -0.327 0.000 0.972 167 R CB -0.285 29.681 30.300 -0.556 0.000 0.869 167 R HN 0.288 nan 8.270 nan 0.000 0.437 168 Y N -1.237 119.064 120.300 0.002 0.000 2.426 168 Y HA 0.410 4.961 4.550 0.003 0.000 0.249 168 Y C 1.410 177.313 175.900 0.005 0.000 1.103 168 Y CA 0.109 58.213 58.100 0.006 0.000 1.256 168 Y CB 0.415 38.888 38.460 0.022 0.000 1.208 168 Y HN 0.284 nan 8.280 nan 0.000 0.519 169 G N 1.362 110.249 108.800 0.145 0.000 2.651 169 G HA2 -0.431 3.531 3.960 0.003 0.000 0.315 169 G HA3 -0.431 3.531 3.960 0.003 0.000 0.315 169 G C 1.221 176.179 174.900 0.096 0.000 1.258 169 G CA 0.989 46.144 45.100 0.092 0.000 1.002 169 G HN 0.346 nan 8.290 nan 0.000 0.551 170 K N 0.810 121.249 120.400 0.065 0.000 2.305 170 K HA 0.061 4.383 4.320 0.003 0.000 0.199 170 K C 0.836 177.459 176.600 0.039 0.000 1.047 170 K CA 0.531 56.845 56.287 0.045 0.000 0.976 170 K CB 0.005 32.523 32.500 0.030 0.000 0.765 170 K HN 0.261 nan 8.250 nan 0.000 0.474 171 N N 1.793 120.529 118.700 0.059 0.000 3.259 171 N HA 0.124 4.866 4.740 0.003 0.000 0.308 171 N C -0.655 174.841 175.510 -0.022 0.000 1.334 171 N CA 0.182 53.252 53.050 0.034 0.000 1.202 171 N CB -0.232 38.289 38.487 0.057 0.000 1.485 171 N HN 0.123 nan 8.380 nan 0.000 0.549 172 I N 1.661 122.174 120.570 -0.094 0.000 2.556 172 I HA 0.075 4.247 4.170 0.003 0.000 0.284 172 I C -1.437 174.492 176.117 -0.314 0.000 1.114 172 I CA -1.325 59.768 61.300 -0.345 0.000 1.418 172 I CB 0.588 38.471 38.000 -0.194 0.000 1.394 172 I HN 0.031 nan 8.210 nan 0.000 0.552 173 P HA 0.176 nan 4.420 nan 0.000 0.231 173 P C 0.782 177.997 177.300 -0.142 0.000 1.811 173 P CA -0.144 62.827 63.100 -0.214 0.000 1.051 173 P CB 0.284 31.883 31.700 -0.169 0.000 1.951 174 L N 0.569 121.726 121.223 -0.109 0.000 2.127 174 L HA -0.163 4.179 4.340 0.003 0.000 0.211 174 L C 1.966 178.814 176.870 -0.037 0.000 1.089 174 L CA 1.386 56.188 54.840 -0.063 0.000 0.757 174 L CB -0.441 41.589 42.059 -0.048 0.000 0.899 174 L HN 0.173 nan 8.230 nan 0.000 0.434 175 E N -0.229 119.950 120.200 -0.034 0.000 2.489 175 E HA -0.024 4.328 4.350 0.003 0.000 0.193 175 E C 0.369 176.956 176.600 -0.021 0.000 1.057 175 E CA 0.049 56.434 56.400 -0.026 0.000 0.866 175 E CB -0.037 29.651 29.700 -0.020 0.000 0.916 175 E HN 0.326 nan 8.360 nan 0.000 0.500 176 E N 1.341 121.535 120.200 -0.010 0.000 2.376 176 E HA 0.007 4.359 4.350 0.003 0.000 0.266 176 E C -0.626 175.961 176.600 -0.023 0.000 1.009 176 E CA 0.113 56.522 56.400 0.015 0.000 0.902 176 E CB 0.519 30.251 29.700 0.053 0.000 0.972 176 E HN -0.232 nan 8.360 nan 0.000 0.439 177 T N 3.646 118.146 114.554 -0.090 0.000 2.888 177 T HA 0.281 4.633 4.350 0.003 0.000 0.301 177 T C -0.532 173.991 174.700 -0.295 0.000 1.001 177 T CA -0.271 61.657 62.100 -0.287 0.000 1.147 177 T CB 0.363 68.891 68.868 -0.567 0.000 0.931 177 T HN 0.244 nan 8.240 nan 0.000 0.541 178 V N 3.889 123.651 119.914 -0.254 0.000 2.925 178 V HA 0.515 4.637 4.120 0.003 0.000 0.311 178 V C -0.458 175.567 176.094 -0.115 0.000 1.104 178 V CA -0.836 61.427 62.300 -0.061 0.000 0.954 178 V CB 2.498 34.336 31.823 0.025 0.000 1.022 178 V HN 0.645 nan 8.190 nan 0.000 0.427 179 V N 3.045 122.978 119.914 0.032 0.000 2.444 179 V HA 0.539 4.661 4.120 0.003 0.000 0.294 179 V C 0.258 176.488 176.094 0.227 0.000 1.022 179 V CA -0.414 61.909 62.300 0.038 0.000 0.850 179 V CB 2.044 33.797 31.823 -0.115 0.000 0.992 179 V HN 1.038 nan 8.190 nan 0.000 0.426 180 S N 5.159 121.001 115.700 0.237 0.000 2.652 180 S HA 0.492 4.964 4.470 0.003 0.000 0.270 180 S C -1.883 172.898 174.600 0.302 0.000 1.243 180 S CA -1.314 57.012 58.200 0.210 0.000 0.999 180 S CB 1.614 64.945 63.200 0.217 0.000 0.973 180 S HN 0.461 nan 8.310 nan 0.000 0.544 181 P HA -0.131 nan 4.420 nan 0.000 0.215 181 P C 1.630 179.236 177.300 0.511 0.000 1.153 181 P CA 1.192 64.594 63.100 0.504 0.000 0.853 181 P CB 0.025 32.050 31.700 0.542 0.000 0.788 182 Q N 0.049 120.068 119.800 0.366 0.000 2.124 182 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 182 Q C 2.034 178.192 176.000 0.263 0.000 0.977 182 Q CA 1.998 57.967 55.803 0.277 0.000 0.850 182 Q CB -1.286 27.544 28.738 0.153 0.000 0.901 182 Q HN 0.113 nan 8.270 nan 0.000 0.429 183 A N -0.664 122.311 122.820 0.258 0.000 1.877 183 A HA -0.146 4.176 4.320 0.003 0.000 0.216 183 A C 2.251 179.986 177.584 0.251 0.000 1.186 183 A CA 1.743 53.910 52.037 0.215 0.000 0.620 183 A CB -0.866 18.250 19.000 0.193 0.000 0.822 183 A HN 0.275 nan 8.150 nan 0.000 0.443 184 V N -1.349 118.765 119.914 0.334 0.000 2.358 184 V HA -0.232 3.890 4.120 0.003 0.000 0.246 184 V C 2.264 178.526 176.094 0.280 0.000 1.047 184 V CA 1.998 64.504 62.300 0.345 0.000 1.035 184 V CB -1.024 31.060 31.823 0.435 0.000 0.658 184 V HN 0.612 nan 8.190 nan 0.000 0.452 185 F N 1.442 121.437 119.950 0.076 0.000 2.120 185 F HA -0.247 4.282 4.527 0.004 0.000 0.300 185 F C 1.960 177.693 175.800 -0.112 0.000 1.095 185 F CA 2.064 59.889 58.000 -0.292 0.000 1.249 185 F CB -0.107 38.500 39.000 -0.655 0.000 0.995 185 F HN 0.211 nan 8.300 nan 0.000 0.480 186 D N 0.938 121.461 120.400 0.204 0.000 2.324 186 D HA 0.151 4.793 4.640 0.003 0.000 0.235 186 D C 0.607 176.932 176.300 0.043 0.000 1.095 186 D CA 0.538 54.617 54.000 0.131 0.000 0.871 186 D CB -0.518 40.370 40.800 0.146 0.000 0.906 186 D HN 0.244 nan 8.370 nan 0.000 0.522 187 A N 2.075 124.906 122.820 0.018 0.000 2.540 187 A HA 0.126 4.448 4.320 0.003 0.000 0.239 187 A C -0.950 176.608 177.584 -0.044 0.000 1.061 187 A CA -0.692 51.343 52.037 -0.004 0.000 0.758 187 A CB 0.437 19.415 19.000 -0.036 0.000 0.991 187 A HN -0.007 nan 8.150 nan 0.000 0.502 188 P HA -0.123 nan 4.420 nan 0.000 0.226 188 P C 0.646 177.915 177.300 -0.051 0.000 1.153 188 P CA 1.069 64.149 63.100 -0.033 0.000 0.777 188 P CB 0.210 31.901 31.700 -0.015 0.000 0.794 189 Q N -0.609 119.150 119.800 -0.068 0.000 2.369 189 Q HA 0.085 4.427 4.340 0.003 0.000 0.206 189 Q C 0.970 176.917 176.000 -0.088 0.000 0.963 189 Q CA 0.576 56.336 55.803 -0.072 0.000 0.894 189 Q CB -0.356 28.331 28.738 -0.086 0.000 0.965 189 Q HN 0.321 nan 8.270 nan 0.000 0.475 190 L N -0.490 120.660 121.223 -0.122 0.000 2.360 190 L HA 0.507 4.849 4.340 0.003 0.000 0.271 190 L C 0.122 176.897 176.870 -0.158 0.000 1.057 190 L CA -0.585 54.160 54.840 -0.158 0.000 0.803 190 L CB 1.717 43.636 42.059 -0.234 0.000 1.207 190 L HN -0.126 nan 8.230 nan 0.000 0.445 191 T N -0.202 114.262 114.554 -0.150 0.000 2.896 191 T HA 0.385 4.737 4.350 0.003 0.000 0.297 191 T C -0.610 173.995 174.700 -0.159 0.000 1.108 191 T CA -0.355 61.665 62.100 -0.134 0.000 1.004 191 T CB 1.714 70.540 68.868 -0.069 0.000 1.159 191 T HN 0.565 nan 8.240 nan 0.000 0.499 192 T N 2.470 116.940 114.554 -0.139 0.000 2.817 192 T HA 0.385 4.737 4.350 0.003 0.000 0.293 192 T C 1.371 176.021 174.700 -0.083 0.000 0.964 192 T CA -0.295 61.729 62.100 -0.128 0.000 1.085 192 T CB 0.950 69.774 68.868 -0.073 0.000 0.921 192 T HN 0.636 nan 8.240 nan 0.000 0.502 193 V N -0.027 119.818 119.914 -0.116 0.000 3.604 193 V HA 0.796 4.918 4.120 0.003 0.000 0.277 193 V C 0.363 176.366 176.094 -0.152 0.000 1.399 193 V CA 0.014 62.266 62.300 -0.079 0.000 1.034 193 V CB -0.397 31.422 31.823 -0.006 0.000 0.824 193 V HN 0.916 nan 8.190 nan 0.000 0.439 194 A N 0.424 123.086 122.820 -0.263 0.000 2.566 194 A HA 0.816 5.138 4.320 0.003 0.000 0.297 194 A C -0.968 176.527 177.584 -0.149 0.000 1.059 194 A CA -0.577 51.322 52.037 -0.229 0.000 0.691 194 A CB 2.030 20.692 19.000 -0.564 0.000 1.282 194 A HN 0.317 nan 8.150 nan 0.000 0.401 195 K N 1.591 121.927 120.400 -0.106 0.000 2.588 195 K HA 0.476 4.798 4.320 0.003 0.000 0.250 195 K C -1.654 174.856 176.600 -0.149 0.000 0.972 195 K CA -0.285 55.947 56.287 -0.092 0.000 0.821 195 K CB 1.386 33.889 32.500 0.005 0.000 1.249 195 K HN 0.556 nan 8.250 nan 0.000 0.442 196 E N 4.791 124.805 120.200 -0.309 0.000 2.675 196 E HA 0.157 4.509 4.350 0.003 0.000 0.236 196 E C -1.522 175.044 176.600 -0.056 0.000 1.059 196 E CA -0.333 55.912 56.400 -0.259 0.000 0.775 196 E CB 0.872 30.263 29.700 -0.516 0.000 1.356 196 E HN 0.577 nan 8.360 nan 0.000 0.403 197 W N 4.336 125.571 121.300 -0.108 0.000 1.982 197 W HA 0.238 4.900 4.660 0.003 0.000 0.299 197 W C -2.408 174.099 176.519 -0.019 0.000 1.011 197 W CA -1.394 55.930 57.345 -0.035 0.000 1.324 197 W CB 0.602 30.061 29.460 -0.001 0.000 1.372 197 W HN 0.277 nan 8.180 nan 0.000 0.323 198 P HA 0.000 nan 4.420 nan 0.000 0.216 198 P CA 0.000 63.150 63.100 0.084 0.000 0.800 198 P CB 0.000 31.706 31.700 0.010 0.000 0.726