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 2c8w_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.541 125.489 119.914 0.057 0.000 2.427 17 V HA 0.438 4.559 4.120 0.001 0.000 0.286 17 V C 0.774 176.900 176.094 0.054 0.000 1.034 17 V CA -0.311 62.020 62.300 0.051 0.000 0.893 17 V CB 1.273 33.127 31.823 0.051 0.000 0.982 17 V HN 0.871 nan 8.190 nan 0.000 0.452 18 E N 1.567 121.792 120.200 0.042 0.000 2.637 18 E HA -0.180 4.171 4.350 0.001 0.000 0.265 18 E C 0.599 177.225 176.600 0.043 0.000 1.073 18 E CA 0.974 57.397 56.400 0.039 0.000 0.778 18 E CB -1.196 28.531 29.700 0.045 0.000 1.362 18 E HN 0.996 nan 8.360 nan 0.000 0.413 19 G N 0.041 108.861 108.800 0.034 0.000 2.606 19 G HA2 0.672 4.633 3.960 0.001 0.000 0.262 19 G HA3 0.672 4.633 3.960 0.001 0.000 0.262 19 G C 0.021 174.929 174.900 0.012 0.000 1.394 19 G CA 0.383 45.498 45.100 0.026 0.000 1.044 19 G HN 0.351 nan 8.290 nan 0.000 0.553 20 S N -1.356 114.345 115.700 0.001 0.000 2.651 20 S HA 0.493 4.963 4.470 0.001 0.000 0.279 20 S C -1.629 172.963 174.600 -0.015 0.000 1.148 20 S CA -0.853 57.346 58.200 -0.002 0.000 0.837 20 S CB 1.987 65.189 63.200 0.005 0.000 1.138 20 S HN 0.340 nan 8.310 nan 0.000 0.478 21 D N 1.764 122.162 120.400 -0.004 0.000 2.458 21 D HA 0.508 5.149 4.640 0.001 0.000 0.243 21 D C 0.607 176.917 176.300 0.017 0.000 1.146 21 D CA 0.455 54.456 54.000 0.001 0.000 0.877 21 D CB 0.846 41.667 40.800 0.035 0.000 1.176 21 D HN 0.862 nan 8.370 nan 0.000 0.461 22 A N 2.956 125.786 122.820 0.017 0.000 2.406 22 A HA 0.159 4.479 4.320 0.001 0.000 0.243 22 A C 0.528 178.170 177.584 0.097 0.000 1.082 22 A CA -0.232 51.819 52.037 0.023 0.000 0.786 22 A CB 0.248 19.236 19.000 -0.021 0.000 1.029 22 A HN 0.564 nan 8.150 nan 0.000 0.495 23 E N 0.410 120.602 120.200 -0.012 0.000 2.349 23 E HA 0.279 4.630 4.350 0.001 0.000 0.262 23 E C -0.276 176.233 176.600 -0.153 0.000 1.088 23 E CA -0.701 55.660 56.400 -0.065 0.000 0.899 23 E CB 0.632 30.291 29.700 -0.069 0.000 1.044 23 E HN 0.466 nan 8.360 nan 0.000 0.420 24 I N 2.004 122.429 120.570 -0.242 0.000 2.668 24 I HA -0.028 4.143 4.170 0.001 0.000 0.285 24 I C 1.474 177.513 176.117 -0.130 0.000 1.168 24 I CA 1.010 62.151 61.300 -0.266 0.000 1.424 24 I CB -0.541 37.339 38.000 -0.199 0.000 1.377 24 I HN 0.913 nan 8.210 nan 0.000 0.560 25 G N 5.575 114.324 108.800 -0.085 0.000 2.168 25 G HA2 -0.346 3.615 3.960 0.001 0.000 0.257 25 G HA3 -0.346 3.615 3.960 0.001 0.000 0.257 25 G C 0.963 175.693 174.900 -0.283 0.000 0.997 25 G CA 0.653 45.666 45.100 -0.146 0.000 0.708 25 G HN 0.651 nan 8.290 nan 0.000 0.520 26 M N -0.158 119.274 119.600 -0.278 0.000 2.419 26 M HA 0.249 4.730 4.480 0.001 0.000 0.264 26 M C 1.358 177.301 176.300 -0.595 0.000 1.082 26 M CA 1.780 56.872 55.300 -0.347 0.000 1.119 26 M CB 0.323 32.782 32.600 -0.234 0.000 1.398 26 M HN 0.359 nan 8.290 nan 0.000 0.453 27 S N 0.543 115.855 115.700 -0.648 0.000 2.359 27 S HA 0.343 4.813 4.470 0.001 0.000 0.148 27 S C -2.121 171.875 174.600 -1.007 0.000 1.610 27 S CA -1.198 56.407 58.200 -0.993 0.000 1.274 27 S CB 0.600 63.471 63.200 -0.547 0.000 1.380 27 S HN 0.202 nan 8.310 nan 0.000 0.380 28 P HA 0.083 nan 4.420 nan 0.000 0.237 28 P C 0.692 177.812 177.300 -0.300 0.000 1.178 28 P CA 0.257 63.034 63.100 -0.539 0.000 0.766 28 P CB -0.347 31.105 31.700 -0.413 0.000 0.876 29 W N -0.860 120.424 121.300 -0.027 0.000 3.256 29 W HA 0.407 5.068 4.660 0.001 0.000 0.269 29 W C 0.578 177.121 176.519 0.040 0.000 1.310 29 W CA -0.662 56.680 57.345 -0.005 0.000 1.673 29 W CB -1.438 28.010 29.460 -0.021 0.000 1.115 29 W HN -0.144 nan 8.180 nan 0.000 0.686 30 Q N 1.931 121.759 119.800 0.046 0.000 2.311 30 Q HA 0.333 4.673 4.340 0.001 0.000 0.272 30 Q C -0.797 175.347 176.000 0.241 0.000 1.012 30 Q CA 0.224 56.105 55.803 0.132 0.000 0.891 30 Q CB 0.995 29.716 28.738 -0.029 0.000 1.201 30 Q HN 0.103 nan 8.270 nan 0.000 0.391 31 V N 5.347 125.437 119.914 0.293 0.000 2.656 31 V HA 0.400 4.521 4.120 0.001 0.000 0.307 31 V C -0.508 175.797 176.094 0.352 0.000 1.051 31 V CA -0.816 61.653 62.300 0.281 0.000 0.893 31 V CB 1.906 33.861 31.823 0.220 0.000 0.999 31 V HN 0.902 nan 8.190 nan 0.000 0.426 32 M N 4.892 124.650 119.600 0.262 0.000 2.129 32 M HA 0.542 5.023 4.480 0.001 0.000 0.348 32 M C -1.247 175.150 176.300 0.161 0.000 1.116 32 M CA -0.833 54.581 55.300 0.190 0.000 1.022 32 M CB 1.189 33.698 32.600 -0.151 0.000 1.599 32 M HN 0.626 nan 8.290 nan 0.000 0.449 33 L N 6.528 127.861 121.223 0.183 0.000 2.278 33 L HA 0.434 4.775 4.340 0.001 0.000 0.287 33 L C -1.809 175.178 176.870 0.196 0.000 1.072 33 L CA 0.406 55.342 54.840 0.159 0.000 0.819 33 L CB 0.459 42.587 42.059 0.115 0.000 1.176 33 L HN 0.644 nan 8.230 nan 0.000 0.435 34 F N 5.272 125.221 119.950 -0.001 0.000 2.507 34 F HA 0.505 5.033 4.527 0.001 0.000 0.328 34 F C 0.090 175.880 175.800 -0.017 0.000 1.136 34 F CA -0.762 57.225 58.000 -0.021 0.000 0.930 34 F CB 0.963 39.938 39.000 -0.041 0.000 1.166 34 F HN 0.504 nan 8.300 nan 0.000 0.436 35 R N 4.518 124.753 120.500 -0.442 0.000 2.491 35 R HA 0.151 4.491 4.340 0.001 0.000 0.283 35 R C 0.840 176.916 176.300 -0.372 0.000 1.072 35 R CA -0.002 55.906 56.100 -0.321 0.000 1.048 35 R CB 0.874 31.001 30.300 -0.288 0.000 0.983 35 R HN 0.813 nan 8.270 nan 0.000 0.450 36 K N 2.839 123.151 120.400 -0.148 0.000 2.442 36 K HA 0.035 4.356 4.320 0.001 0.000 0.198 36 K C -1.495 175.047 176.600 -0.097 0.000 1.042 36 K CA -0.000 56.246 56.287 -0.068 0.000 0.958 36 K CB -0.514 31.975 32.500 -0.018 0.000 0.766 36 K HN 0.567 nan 8.250 nan 0.000 0.474 37 P HA -0.147 nan 4.420 nan 0.000 0.266 37 P C -0.881 176.299 177.300 -0.201 0.000 1.180 37 P CA 0.660 63.693 63.100 -0.112 0.000 0.765 37 P CB 0.417 32.062 31.700 -0.091 0.000 0.806 38 Q N 1.810 121.494 119.800 -0.194 0.000 2.381 38 Q HA 0.106 4.446 4.340 0.001 0.000 0.243 38 Q C 0.472 176.178 176.000 -0.491 0.000 1.154 38 Q CA 0.273 55.857 55.803 -0.365 0.000 0.899 38 Q CB 0.092 28.822 28.738 -0.012 0.000 1.396 38 Q HN 0.496 nan 8.270 nan 0.000 0.485 39 E N 1.518 121.219 120.200 -0.832 0.000 2.413 39 E HA 0.399 4.749 4.350 0.001 0.000 0.277 39 E C -1.307 175.010 176.600 -0.471 0.000 0.958 39 E CA -1.133 54.983 56.400 -0.474 0.000 0.779 39 E CB 1.024 30.592 29.700 -0.220 0.000 1.278 39 E HN 0.238 nan 8.360 nan 0.000 0.456 40 L N 2.246 123.431 121.223 -0.063 0.000 2.410 40 L HA 0.186 4.527 4.340 0.001 0.000 0.273 40 L C -0.348 176.537 176.870 0.026 0.000 1.144 40 L CA 0.205 55.093 54.840 0.081 0.000 0.863 40 L CB 0.325 42.458 42.059 0.124 0.000 1.140 40 L HN 0.818 nan 8.230 nan 0.000 0.463 41 L N 3.746 124.995 121.223 0.044 0.000 2.349 41 L HA 0.261 4.602 4.340 0.001 0.000 0.200 41 L C 0.292 177.210 176.870 0.080 0.000 1.064 41 L CA 0.176 55.038 54.840 0.036 0.000 0.821 41 L CB 0.330 42.395 42.059 0.009 0.000 1.027 41 L HN 0.640 nan 8.230 nan 0.000 0.476 42 c N -1.846 116.821 118.600 0.113 0.000 3.275 42 c HA 0.560 5.130 4.570 0.001 0.000 0.340 42 c C 0.359 174.561 174.090 0.186 0.000 1.366 42 c CA -1.102 55.301 56.329 0.125 0.000 1.227 42 c CB 0.979 43.522 42.510 0.055 0.000 1.512 42 c HN 0.439 nan 8.230 nan 0.000 0.461 43 G N 0.208 109.126 108.800 0.197 0.000 2.557 43 G HA2 0.848 4.808 3.960 0.001 0.000 0.292 43 G HA3 0.848 4.808 3.960 0.001 0.000 0.292 43 G C -0.518 174.494 174.900 0.187 0.000 1.237 43 G CA 0.492 45.733 45.100 0.234 0.000 0.978 43 G HN 1.733 nan 8.290 nan 0.000 0.498 44 A N -1.102 121.843 122.820 0.209 0.000 2.483 44 A HA 0.824 5.145 4.320 0.001 0.000 0.294 44 A C -0.447 177.270 177.584 0.222 0.000 1.077 44 A CA 0.177 52.331 52.037 0.195 0.000 0.633 44 A CB 0.920 20.029 19.000 0.181 0.000 1.318 44 A HN 2.157 nan 8.150 nan 0.000 0.455 45 S N -0.746 115.087 115.700 0.221 0.000 2.541 45 S HA 0.679 5.150 4.470 0.001 0.000 0.271 45 S C -1.374 173.365 174.600 0.232 0.000 1.133 45 S CA -0.571 57.777 58.200 0.246 0.000 0.876 45 S CB 1.423 64.760 63.200 0.228 0.000 1.105 45 S HN 1.880 nan 8.310 nan 0.000 0.470 46 L N 3.130 124.504 121.223 0.251 0.000 2.260 46 L HA 0.565 4.906 4.340 0.001 0.000 0.289 46 L C 0.530 177.504 176.870 0.173 0.000 1.057 46 L CA -0.421 54.549 54.840 0.217 0.000 0.811 46 L CB 0.493 42.672 42.059 0.202 0.000 1.184 46 L HN 0.865 nan 8.230 nan 0.000 0.429 47 I N 1.131 121.807 120.570 0.178 0.000 4.057 47 I HA 0.401 4.572 4.170 0.001 0.000 0.334 47 I C 0.307 176.511 176.117 0.146 0.000 1.308 47 I CA 0.241 61.615 61.300 0.124 0.000 1.125 47 I CB 0.090 38.159 38.000 0.115 0.000 1.034 47 I HN 0.597 nan 8.210 nan 0.000 0.401 48 S N 0.375 116.216 115.700 0.235 0.000 2.661 48 S HA 0.175 4.645 4.470 0.001 0.000 0.268 48 S C 0.073 174.906 174.600 0.388 0.000 1.162 48 S CA -0.013 58.367 58.200 0.301 0.000 0.817 48 S CB 0.970 64.363 63.200 0.322 0.000 1.141 48 S HN 0.275 nan 8.310 nan 0.000 0.477 49 D N 0.060 120.712 120.400 0.420 0.000 2.350 49 D HA -0.060 4.580 4.640 0.001 0.000 0.216 49 D C 1.040 177.425 176.300 0.141 0.000 0.968 49 D CA 0.786 54.952 54.000 0.276 0.000 0.894 49 D CB -0.176 40.557 40.800 -0.110 0.000 0.909 49 D HN 0.558 nan 8.370 nan 0.000 0.520 50 R N -1.923 118.653 120.500 0.127 0.000 2.549 50 R HA 0.210 4.551 4.340 0.001 0.000 0.361 50 R C -0.823 175.334 176.300 -0.238 0.000 0.969 50 R CA -0.407 55.646 56.100 -0.078 0.000 1.158 50 R CB 0.626 30.809 30.300 -0.195 0.000 1.456 50 R HN 0.035 nan 8.270 nan 0.000 0.540 51 W N 0.268 121.630 121.300 0.104 0.000 2.739 51 W HA 0.491 5.152 4.660 0.001 0.000 0.331 51 W C -0.681 175.905 176.519 0.111 0.000 1.049 51 W CA -0.702 56.701 57.345 0.096 0.000 1.234 51 W CB 1.843 31.343 29.460 0.067 0.000 1.404 51 W HN -0.360 nan 8.180 nan 0.000 0.477 52 V N 4.722 124.853 119.914 0.361 0.000 2.540 52 V HA 0.441 4.562 4.120 0.001 0.000 0.302 52 V C -0.884 175.383 176.094 0.289 0.000 1.035 52 V CA -1.032 61.431 62.300 0.273 0.000 0.873 52 V CB 1.606 33.548 31.823 0.200 0.000 0.992 52 V HN 0.355 nan 8.190 nan 0.000 0.428 53 L N 4.347 125.720 121.223 0.249 0.000 2.322 53 L HA 0.901 5.241 4.340 0.001 0.000 0.279 53 L C -0.014 176.977 176.870 0.203 0.000 1.036 53 L CA 0.943 55.926 54.840 0.238 0.000 0.807 53 L CB 1.894 44.083 42.059 0.217 0.000 1.226 53 L HN 0.866 nan 8.230 nan 0.000 0.433 54 T N 2.599 117.263 114.554 0.183 0.000 2.665 54 T HA 0.764 5.115 4.350 0.001 0.000 0.303 54 T C -1.479 173.265 174.700 0.073 0.000 1.334 54 T CA -0.056 62.117 62.100 0.123 0.000 1.011 54 T CB 1.030 69.956 68.868 0.095 0.000 1.573 54 T HN 0.863 nan 8.240 nan 0.000 0.492 55 A N 0.826 123.634 122.820 -0.020 0.000 2.328 55 A HA 0.696 5.017 4.320 0.001 0.000 0.284 55 A C 1.562 179.021 177.584 -0.209 0.000 1.160 55 A CA 0.334 52.306 52.037 -0.109 0.000 0.818 55 A CB 0.152 19.013 19.000 -0.231 0.000 1.087 55 A HN 1.249 nan 8.150 nan 0.000 0.504 56 A N 1.638 124.292 122.820 -0.276 0.000 1.948 56 A HA -0.227 4.094 4.320 0.001 0.000 0.220 56 A C 1.841 179.175 177.584 -0.417 0.000 1.177 56 A CA 2.000 53.738 52.037 -0.498 0.000 0.636 56 A CB -1.094 17.213 19.000 -1.155 0.000 0.815 56 A HN 1.129 nan 8.150 nan 0.000 0.449 57 H N -1.906 117.018 119.070 -0.244 0.000 2.521 57 H HA -0.068 4.489 4.556 0.001 0.000 0.286 57 H C 1.780 177.125 175.328 0.029 0.000 1.034 57 H CA 1.313 57.377 56.048 0.027 0.000 1.278 57 H CB -0.673 29.189 29.762 0.167 0.000 1.386 57 H HN 0.435 nan 8.280 nan 0.000 0.567 58 c N 1.193 119.566 118.600 -0.379 0.000 2.448 58 c HA 0.194 4.765 4.570 0.001 0.000 0.280 58 c C 1.442 175.493 174.090 -0.066 0.000 1.398 58 c CA -0.069 56.141 56.329 -0.198 0.000 1.774 58 c CB -0.752 41.639 42.510 -0.200 0.000 1.888 58 c HN 0.350 nan 8.230 nan 0.000 0.519 59 L N -0.058 121.125 121.223 -0.065 0.000 2.313 59 L HA 0.432 4.773 4.340 0.001 0.000 0.268 59 L C 0.708 177.566 176.870 -0.019 0.000 1.010 59 L CA -0.179 54.641 54.840 -0.033 0.000 0.814 59 L CB 1.236 43.278 42.059 -0.029 0.000 1.304 59 L HN 0.075 nan 8.230 nan 0.000 0.441 60 T N -2.829 111.701 114.554 -0.040 0.000 2.824 60 T HA 0.182 4.532 4.350 0.001 0.000 0.277 60 T C 0.831 175.504 174.700 -0.044 0.000 0.975 60 T CA -0.381 61.692 62.100 -0.045 0.000 0.966 60 T CB 1.216 70.058 68.868 -0.043 0.000 1.054 60 T HN 0.591 nan 8.240 nan 0.000 0.533 61 E N 0.635 120.802 120.200 -0.055 0.000 2.118 61 E HA -0.103 4.248 4.350 0.001 0.000 0.195 61 E C 1.935 178.515 176.600 -0.035 0.000 0.992 61 E CA 1.832 58.201 56.400 -0.051 0.000 0.804 61 E CB -0.432 29.227 29.700 -0.069 0.000 0.741 61 E HN 0.778 nan 8.360 nan 0.000 0.458 62 N N 0.281 118.961 118.700 -0.034 0.000 2.494 62 N HA -0.066 4.674 4.740 0.001 0.000 0.182 62 N C 0.485 175.981 175.510 -0.023 0.000 1.076 62 N CA 0.436 53.470 53.050 -0.026 0.000 0.908 62 N CB 0.243 38.714 38.487 -0.027 0.000 0.967 62 N HN 0.089 nan 8.380 nan 0.000 0.449 63 D N 0.407 120.791 120.400 -0.027 0.000 2.312 63 D HA 0.042 4.682 4.640 0.001 0.000 0.211 63 D C 0.223 176.507 176.300 -0.027 0.000 0.964 63 D CA 0.819 54.800 54.000 -0.032 0.000 0.877 63 D CB 0.399 41.176 40.800 -0.037 0.000 0.924 63 D HN 0.252 nan 8.370 nan 0.000 0.515 64 L N 0.087 121.304 121.223 -0.010 0.000 2.354 64 L HA 0.503 4.844 4.340 0.001 0.000 0.264 64 L C -0.503 176.393 176.870 0.044 0.000 1.008 64 L CA -0.796 54.052 54.840 0.013 0.000 0.819 64 L CB 2.481 44.548 42.059 0.013 0.000 1.339 64 L HN -0.295 nan 8.230 nan 0.000 0.420 65 L N 1.681 122.961 121.223 0.096 0.000 2.333 65 L HA 0.742 5.083 4.340 0.001 0.000 0.263 65 L C -0.666 176.278 176.870 0.123 0.000 1.014 65 L CA -1.152 53.752 54.840 0.108 0.000 0.820 65 L CB 2.481 44.626 42.059 0.143 0.000 1.352 65 L HN 0.358 nan 8.230 nan 0.000 0.421 66 V N -0.645 119.322 119.914 0.088 0.000 2.581 66 V HA 0.655 4.776 4.120 0.001 0.000 0.303 66 V C -0.568 175.559 176.094 0.054 0.000 1.041 66 V CA -0.753 61.601 62.300 0.090 0.000 0.907 66 V CB 1.630 33.510 31.823 0.096 0.000 0.994 66 V HN 0.734 nan 8.190 nan 0.000 0.442 67 R N 4.499 125.015 120.500 0.027 0.000 2.360 67 R HA 0.754 5.095 4.340 0.001 0.000 0.318 67 R C -1.089 175.224 176.300 0.023 0.000 0.950 67 R CA -0.483 55.598 56.100 -0.033 0.000 0.837 67 R CB 1.927 32.117 30.300 -0.185 0.000 1.165 67 R HN 0.776 nan 8.270 nan 0.000 0.458 68 I N 0.656 121.256 120.570 0.051 0.000 2.530 68 I HA 0.440 4.610 4.170 0.001 0.000 0.297 68 I C 0.970 177.140 176.117 0.088 0.000 1.011 68 I CA -0.626 60.735 61.300 0.101 0.000 1.107 68 I CB 2.115 40.188 38.000 0.121 0.000 1.285 68 I HN 0.890 nan 8.210 nan 0.000 0.436 69 G N 3.407 112.278 108.800 0.119 0.000 2.132 69 G HA2 -0.214 3.747 3.960 0.001 0.000 0.234 69 G HA3 -0.214 3.747 3.960 0.001 0.000 0.234 69 G C 0.067 175.014 174.900 0.079 0.000 0.989 69 G CA -0.345 44.824 45.100 0.114 0.000 0.676 69 G HN 0.597 nan 8.290 nan 0.000 0.522 70 K N -1.143 119.342 120.400 0.142 0.000 2.118 70 K HA 0.581 4.902 4.320 0.001 0.000 0.264 70 K C 0.755 177.589 176.600 0.390 0.000 1.000 70 K CA -0.313 56.064 56.287 0.151 0.000 0.929 70 K CB 1.214 33.691 32.500 -0.039 0.000 1.021 70 K HN 0.326 nan 8.250 nan 0.000 0.463 71 H N -0.222 118.959 119.070 0.184 0.000 2.027 71 H HA 0.115 4.671 4.556 0.001 0.000 0.209 71 H C 0.137 175.662 175.328 0.328 0.000 0.903 71 H CA 0.275 56.463 56.048 0.232 0.000 1.078 71 H CB 0.271 30.062 29.762 0.049 0.000 1.248 71 H HN 0.479 nan 8.280 nan 0.000 0.432 72 S N 0.862 116.613 115.700 0.086 0.000 2.549 72 S HA 0.037 4.507 4.470 0.001 0.000 0.286 72 S C 1.514 176.046 174.600 -0.112 0.000 1.314 72 S CA -0.031 58.160 58.200 -0.014 0.000 1.062 72 S CB 0.627 63.805 63.200 -0.036 0.000 0.865 72 S HN 0.542 nan 8.310 nan 0.000 0.498 73 R N 2.067 122.494 120.500 -0.123 0.000 2.070 73 R HA -0.089 4.252 4.340 0.001 0.000 0.232 73 R C 2.116 178.218 176.300 -0.330 0.000 1.138 73 R CA 2.291 58.137 56.100 -0.423 0.000 0.936 73 R CB -0.796 29.456 30.300 -0.079 0.000 0.839 73 R HN 0.862 nan 8.270 nan 0.000 0.429 74 T N -1.525 112.938 114.554 -0.152 0.000 3.040 74 T HA 0.051 4.401 4.350 0.001 0.000 0.252 74 T C 0.953 175.601 174.700 -0.086 0.000 1.064 74 T CA -0.184 61.860 62.100 -0.093 0.000 1.110 74 T CB -0.148 68.702 68.868 -0.029 0.000 0.921 74 T HN 0.302 nan 8.240 nan 0.000 0.480 75 R N 0.070 120.517 120.500 -0.088 0.000 2.582 75 R HA 0.387 4.727 4.340 0.001 0.000 0.271 75 R C 0.012 176.275 176.300 -0.061 0.000 1.078 75 R CA -0.806 55.263 56.100 -0.053 0.000 1.127 75 R CB 0.247 30.516 30.300 -0.051 0.000 1.038 75 R HN 0.261 nan 8.270 nan 0.000 0.500 76 Y N 2.283 122.508 120.300 -0.125 0.000 2.455 76 Y HA 0.389 4.940 4.550 0.001 0.000 0.398 76 Y C -0.356 175.478 175.900 -0.109 0.000 1.386 76 Y CA -0.729 57.289 58.100 -0.136 0.000 1.816 76 Y CB 0.742 39.135 38.460 -0.113 0.000 1.740 76 Y HN 0.764 nan 8.280 nan 0.000 0.612 77 R N 1.236 121.329 120.500 -0.678 0.000 2.633 77 R HA 0.197 4.538 4.340 0.001 0.000 0.256 77 R C -1.077 175.069 176.300 -0.256 0.000 1.131 77 R CA -0.172 55.650 56.100 -0.463 0.000 0.994 77 R CB 0.433 30.635 30.300 -0.162 0.000 1.261 77 R HN 0.842 nan 8.270 nan 0.000 0.446 78 N N 2.127 120.727 118.700 -0.167 0.000 2.863 78 N HA -0.212 4.529 4.740 0.001 0.000 0.245 78 N C 0.084 175.530 175.510 -0.106 0.000 1.001 78 N CA 2.058 55.054 53.050 -0.090 0.000 0.901 78 N CB -1.136 37.316 38.487 -0.058 0.000 1.124 78 N HN 0.658 nan 8.380 nan 0.000 0.582 79 I N -0.389 120.066 120.570 -0.192 0.000 3.669 79 I HA 0.025 4.196 4.170 0.001 0.000 0.255 79 I C 0.854 176.885 176.117 -0.144 0.000 1.144 79 I CA -0.219 60.939 61.300 -0.236 0.000 1.447 79 I CB 0.091 37.814 38.000 -0.463 0.000 1.622 79 I HN 0.100 nan 8.210 nan 0.000 0.435 80 E N 3.400 123.479 120.200 -0.200 0.000 2.373 80 E HA 0.270 4.621 4.350 0.001 0.000 0.263 80 E C -0.843 175.730 176.600 -0.046 0.000 1.073 80 E CA -0.417 55.915 56.400 -0.115 0.000 0.894 80 E CB 0.860 30.462 29.700 -0.163 0.000 1.008 80 E HN -0.031 nan 8.360 nan 0.000 0.420 81 K N 2.487 122.896 120.400 0.015 0.000 2.324 81 K HA 0.478 4.799 4.320 0.001 0.000 0.253 81 K C -0.643 175.985 176.600 0.047 0.000 0.932 81 K CA -0.667 55.648 56.287 0.048 0.000 0.799 81 K CB 1.832 34.372 32.500 0.067 0.000 1.154 81 K HN 0.569 nan 8.250 nan 0.000 0.425 82 I N 1.583 122.185 120.570 0.053 0.000 2.378 82 I HA 0.265 4.436 4.170 0.001 0.000 0.291 82 I C -0.220 175.917 176.117 0.034 0.000 0.992 82 I CA -0.518 60.803 61.300 0.036 0.000 1.154 82 I CB 1.892 39.911 38.000 0.031 0.000 1.315 82 I HN 0.345 nan 8.210 nan 0.000 0.448 83 S N 6.648 122.369 115.700 0.034 0.000 2.536 83 S HA 0.647 5.118 4.470 0.001 0.000 0.298 83 S C -0.341 174.272 174.600 0.021 0.000 1.083 83 S CA -0.815 57.400 58.200 0.025 0.000 0.995 83 S CB 2.113 65.331 63.200 0.029 0.000 1.058 83 S HN 0.455 nan 8.310 nan 0.000 0.488 84 M N 2.254 121.857 119.600 0.005 0.000 2.342 84 M HA 0.448 4.928 4.480 0.001 0.000 0.332 84 M C -0.856 175.432 176.300 -0.019 0.000 1.166 84 M CA -0.472 54.826 55.300 -0.003 0.000 1.086 84 M CB 0.567 33.160 32.600 -0.011 0.000 1.541 84 M HN 0.358 nan 8.290 nan 0.000 0.462 85 L N 1.427 122.635 121.223 -0.024 0.000 2.292 85 L HA 0.223 4.564 4.340 0.001 0.000 0.284 85 L C 1.170 178.000 176.870 -0.067 0.000 1.065 85 L CA -0.103 54.710 54.840 -0.046 0.000 0.806 85 L CB 1.039 43.077 42.059 -0.035 0.000 1.175 85 L HN 0.853 nan 8.230 nan 0.000 0.431 86 E N 2.458 122.601 120.200 -0.095 0.000 2.051 86 E HA -0.070 4.281 4.350 0.001 0.000 0.189 86 E C 0.094 176.620 176.600 -0.123 0.000 0.979 86 E CA 0.885 57.226 56.400 -0.099 0.000 0.803 86 E CB 0.579 30.211 29.700 -0.113 0.000 0.761 86 E HN 0.419 nan 8.360 nan 0.000 0.451 87 K N -0.008 120.296 120.400 -0.160 0.000 2.557 87 K HA 0.381 4.702 4.320 0.001 0.000 0.261 87 K C -1.856 174.568 176.600 -0.294 0.000 0.932 87 K CA -0.346 55.775 56.287 -0.277 0.000 0.829 87 K CB 1.331 33.619 32.500 -0.353 0.000 1.358 87 K HN 0.026 nan 8.250 nan 0.000 0.430 88 I N 4.401 124.751 120.570 -0.365 0.000 2.412 88 I HA 0.398 4.568 4.170 0.001 0.000 0.296 88 I C -0.869 175.006 176.117 -0.403 0.000 0.987 88 I CA -0.905 60.271 61.300 -0.206 0.000 1.180 88 I CB 1.046 38.988 38.000 -0.097 0.000 1.340 88 I HN 0.536 nan 8.210 nan 0.000 0.455 89 Y N 6.290 126.677 120.300 0.144 0.000 2.326 89 Y HA 0.485 5.035 4.550 0.001 0.000 0.331 89 Y C -0.177 175.939 175.900 0.360 0.000 0.962 89 Y CA -0.896 57.335 58.100 0.218 0.000 1.167 89 Y CB 1.309 39.895 38.460 0.209 0.000 1.148 89 Y HN 0.217 nan 8.280 nan 0.000 0.463 90 I N 3.167 123.972 120.570 0.391 0.000 2.392 90 I HA 0.135 4.306 4.170 0.001 0.000 0.295 90 I C 0.473 176.707 176.117 0.194 0.000 0.985 90 I CA -0.758 60.689 61.300 0.246 0.000 1.221 90 I CB 1.063 39.157 38.000 0.156 0.000 1.366 90 I HN 0.679 nan 8.210 nan 0.000 0.467 91 H N 8.492 127.383 119.070 -0.297 0.000 3.034 91 H HA 0.033 4.590 4.556 0.001 0.000 0.324 91 H C -1.562 173.678 175.328 -0.147 0.000 1.015 91 H CA -0.675 54.954 56.048 -0.699 0.000 1.429 91 H CB 1.274 30.492 29.762 -0.907 0.000 1.429 91 H HN 0.314 nan 8.280 nan 0.000 0.585 92 P HA -0.075 nan 4.420 nan 0.000 0.223 92 P C 0.496 177.913 177.300 0.196 0.000 1.151 92 P CA 1.141 64.308 63.100 0.111 0.000 0.787 92 P CB 0.291 32.031 31.700 0.066 0.000 0.788 93 R N -1.519 119.198 120.500 0.363 0.000 2.507 93 R HA 0.120 4.460 4.340 0.001 0.000 0.298 93 R C 0.258 176.608 176.300 0.082 0.000 0.999 93 R CA -0.698 55.508 56.100 0.176 0.000 1.082 93 R CB -0.466 29.914 30.300 0.133 0.000 1.246 93 R HN 0.132 nan 8.270 nan 0.000 0.553 94 Y N 2.443 122.760 120.300 0.029 0.000 2.802 94 Y HA -0.092 4.459 4.550 0.001 0.000 0.333 94 Y C 0.013 175.906 175.900 -0.012 0.000 1.244 94 Y CA -0.441 57.653 58.100 -0.010 0.000 1.558 94 Y CB 0.043 38.554 38.460 0.085 0.000 1.233 94 Y HN -0.087 nan 8.280 nan 0.000 0.547 95 N N 8.698 127.205 118.700 -0.323 0.000 2.949 95 N HA 0.036 4.777 4.740 0.001 0.000 0.243 95 N C -0.330 174.819 175.510 -0.602 0.000 1.113 95 N CA -0.633 52.116 53.050 -0.502 0.000 0.980 95 N CB -0.235 38.067 38.487 -0.309 0.000 1.256 95 N HN 0.807 nan 8.380 nan 0.000 0.508 96 W N 3.388 124.185 121.300 -0.839 0.000 2.423 96 W HA 0.171 4.832 4.660 0.001 0.000 0.447 96 W C 0.865 177.194 176.519 -0.318 0.000 0.711 96 W CA -0.613 56.368 57.345 -0.607 0.000 2.283 96 W CB -0.812 28.298 29.460 -0.583 0.000 0.914 96 W HN 0.526 nan 8.180 nan 0.000 0.641 97 E N 3.185 123.195 120.200 -0.316 0.000 2.351 97 E HA -0.382 3.968 4.350 0.001 0.000 0.249 97 E C 1.150 177.572 176.600 -0.296 0.000 1.062 97 E CA 3.278 59.519 56.400 -0.265 0.000 1.066 97 E CB -0.267 29.283 29.700 -0.249 0.000 0.955 97 E HN 0.457 nan 8.360 nan 0.000 0.504 98 N N -1.167 117.338 118.700 -0.325 0.000 2.167 98 N HA 0.074 4.815 4.740 0.001 0.000 0.234 98 N C 0.147 175.389 175.510 -0.447 0.000 1.312 98 N CA 0.339 53.116 53.050 -0.455 0.000 0.861 98 N CB 0.112 38.372 38.487 -0.380 0.000 1.217 98 N HN 0.390 nan 8.380 nan 0.000 0.504 99 L N -0.185 120.888 121.223 -0.249 0.000 4.040 99 L HA -0.233 4.108 4.340 0.001 0.000 0.410 99 L C -0.542 176.384 176.870 0.093 0.000 1.187 99 L CA 0.714 55.551 54.840 -0.005 0.000 0.956 99 L CB -1.729 40.341 42.059 0.018 0.000 2.022 99 L HN 0.262 nan 8.230 nan 0.000 0.897 100 D N 1.531 121.924 120.400 -0.012 0.000 2.488 100 D HA 0.140 4.780 4.640 0.001 0.000 0.238 100 D C 0.887 177.210 176.300 0.038 0.000 1.138 100 D CA 0.504 54.511 54.000 0.011 0.000 0.873 100 D CB 0.432 41.194 40.800 -0.063 0.000 1.183 100 D HN 0.209 nan 8.370 nan 0.000 0.458 101 R N 1.748 122.244 120.500 -0.007 0.000 3.267 101 R HA -0.213 4.127 4.340 0.001 0.000 0.254 101 R C -0.764 175.544 176.300 0.013 0.000 0.993 101 R CA 0.433 56.456 56.100 -0.127 0.000 0.670 101 R CB -1.675 28.335 30.300 -0.483 0.000 1.125 101 R HN 0.439 nan 8.270 nan 0.000 0.434 102 D N 1.439 121.908 120.400 0.116 0.000 2.551 102 D HA 0.335 4.976 4.640 0.001 0.000 0.223 102 D C -0.179 176.118 176.300 -0.005 0.000 1.144 102 D CA 0.152 54.208 54.000 0.093 0.000 1.025 102 D CB 0.121 41.076 40.800 0.258 0.000 1.085 102 D HN 0.402 nan 8.370 nan 0.000 0.506 103 I N 1.002 121.506 120.570 -0.111 0.000 2.827 103 I HA 0.668 4.838 4.170 0.001 0.000 0.298 103 I C -1.794 174.303 176.117 -0.033 0.000 1.235 103 I CA -0.617 60.670 61.300 -0.022 0.000 1.021 103 I CB 1.774 39.799 38.000 0.041 0.000 1.259 103 I HN 0.265 nan 8.210 nan 0.000 0.427 104 A N 6.927 129.849 122.820 0.170 0.000 2.574 104 A HA 0.799 5.119 4.320 0.001 0.000 0.297 104 A C -2.104 175.746 177.584 0.443 0.000 1.062 104 A CA -0.499 51.731 52.037 0.321 0.000 0.686 104 A CB 1.652 20.733 19.000 0.135 0.000 1.285 104 A HN 0.607 nan 8.150 nan 0.000 0.403 105 L N 1.218 122.778 121.223 0.561 0.000 2.334 105 L HA 0.718 5.058 4.340 0.001 0.000 0.273 105 L C -0.348 176.822 176.870 0.501 0.000 1.013 105 L CA -0.337 54.800 54.840 0.495 0.000 0.816 105 L CB 1.986 44.291 42.059 0.410 0.000 1.278 105 L HN 0.751 nan 8.230 nan 0.000 0.431 106 M N 3.046 122.900 119.600 0.424 0.000 2.197 106 M HA 0.380 4.860 4.480 0.001 0.000 0.301 106 M C -0.773 175.579 176.300 0.086 0.000 0.987 106 M CA -0.443 54.999 55.300 0.237 0.000 0.921 106 M CB 2.187 34.871 32.600 0.140 0.000 1.569 106 M HN 0.358 nan 8.290 nan 0.000 0.431 107 K N 4.109 124.401 120.400 -0.179 0.000 2.227 107 K HA 0.565 4.885 4.320 0.001 0.000 0.280 107 K C -1.100 175.291 176.600 -0.347 0.000 1.041 107 K CA -0.431 55.444 56.287 -0.687 0.000 0.905 107 K CB 0.899 32.851 32.500 -0.914 0.000 1.068 107 K HN 0.709 nan 8.250 nan 0.000 0.470 108 L N 4.706 125.737 121.223 -0.320 0.000 2.395 108 L HA 0.163 4.504 4.340 0.001 0.000 0.269 108 L C 1.508 178.288 176.870 -0.149 0.000 1.133 108 L CA -0.330 54.415 54.840 -0.159 0.000 0.812 108 L CB 0.815 42.818 42.059 -0.093 0.000 1.125 108 L HN 0.711 nan 8.230 nan 0.000 0.452 109 K N 1.240 121.585 120.400 -0.091 0.000 2.063 109 K HA -0.077 4.244 4.320 0.001 0.000 0.208 109 K C 0.004 176.565 176.600 -0.064 0.000 1.048 109 K CA 1.470 57.714 56.287 -0.072 0.000 0.928 109 K CB 0.078 32.551 32.500 -0.046 0.000 0.713 109 K HN 0.511 nan 8.250 nan 0.000 0.442 110 K N 0.416 120.783 120.400 -0.054 0.000 2.435 110 K HA 0.307 4.627 4.320 0.001 0.000 0.251 110 K C -2.782 173.792 176.600 -0.044 0.000 0.954 110 K CA -2.234 54.026 56.287 -0.044 0.000 0.820 110 K CB 1.906 34.390 32.500 -0.028 0.000 1.292 110 K HN -0.168 nan 8.250 nan 0.000 0.436 111 P HA -0.036 nan 4.420 nan 0.000 0.268 111 P C -0.340 176.940 177.300 -0.032 0.000 1.204 111 P CA -0.271 62.801 63.100 -0.047 0.000 0.768 111 P CB 0.744 32.398 31.700 -0.076 0.000 0.842 112 V N 3.035 122.954 119.914 0.008 0.000 2.546 112 V HA 0.442 4.563 4.120 0.001 0.000 0.284 112 V C 0.215 176.309 176.094 -0.001 0.000 1.050 112 V CA -0.553 61.779 62.300 0.052 0.000 0.981 112 V CB 0.832 32.740 31.823 0.141 0.000 0.990 112 V HN 0.755 nan 8.190 nan 0.000 0.474 113 A N 6.947 129.778 122.820 0.018 0.000 2.362 113 A HA 0.603 4.924 4.320 0.001 0.000 0.276 113 A C -0.353 177.335 177.584 0.174 0.000 1.153 113 A CA -0.336 51.689 52.037 -0.019 0.000 0.813 113 A CB -0.116 18.889 19.000 0.008 0.000 1.081 113 A HN 0.663 nan 8.150 nan 0.000 0.507 114 F N 1.697 121.679 119.950 0.052 0.000 2.444 114 F HA 0.513 5.041 4.527 0.001 0.000 0.331 114 F C 1.299 177.142 175.800 0.072 0.000 1.167 114 F CA -0.077 57.968 58.000 0.075 0.000 1.262 114 F CB 0.772 39.823 39.000 0.085 0.000 1.196 114 F HN 0.779 nan 8.300 nan 0.000 0.583 115 S N -0.503 115.359 115.700 0.270 0.000 2.703 115 S HA 0.309 4.780 4.470 0.001 0.000 0.273 115 S C 0.038 174.605 174.600 -0.055 0.000 1.178 115 S CA -0.767 57.494 58.200 0.101 0.000 0.838 115 S CB 1.207 64.486 63.200 0.132 0.000 1.178 115 S HN 0.321 nan 8.310 nan 0.000 0.494 116 D N 0.057 120.267 120.400 -0.317 0.000 2.218 116 D HA 0.022 4.663 4.640 0.001 0.000 0.204 116 D C 0.842 176.767 176.300 -0.624 0.000 0.976 116 D CA 1.638 55.286 54.000 -0.586 0.000 0.853 116 D CB -0.306 39.929 40.800 -0.941 0.000 0.939 116 D HN 0.614 nan 8.370 nan 0.000 0.481 117 Y N -0.747 119.531 120.300 -0.036 0.000 2.449 117 Y HA 0.372 4.923 4.550 0.001 0.000 0.254 117 Y C 0.647 176.521 175.900 -0.043 0.000 1.140 117 Y CA -0.208 57.855 58.100 -0.063 0.000 1.272 117 Y CB 0.665 39.098 38.460 -0.045 0.000 1.114 117 Y HN -0.190 nan 8.280 nan 0.000 0.525 118 I N 0.402 121.031 120.570 0.098 0.000 2.468 118 I HA 0.357 4.528 4.170 0.001 0.000 0.284 118 I C -1.334 174.810 176.117 0.046 0.000 1.038 118 I CA -0.531 60.835 61.300 0.109 0.000 1.083 118 I CB 1.666 39.788 38.000 0.203 0.000 1.223 118 I HN 0.037 nan 8.210 nan 0.000 0.443 119 H N 7.003 125.957 119.070 -0.192 0.000 3.123 119 H HA 0.383 4.940 4.556 0.001 0.000 0.346 119 H C -2.947 172.302 175.328 -0.132 0.000 1.138 119 H CA -0.900 54.921 56.048 -0.378 0.000 1.273 119 H CB 3.028 32.674 29.762 -0.193 0.000 1.926 119 H HN 0.200 nan 8.280 nan 0.000 0.524 120 P HA 0.115 nan 4.420 nan 0.000 0.277 120 P C -0.552 176.781 177.300 0.054 0.000 1.240 120 P CA -0.347 62.670 63.100 -0.137 0.000 0.798 120 P CB 1.585 33.136 31.700 -0.248 0.000 0.979 121 V N 2.813 122.666 119.914 -0.101 0.000 2.785 121 V HA 0.196 4.317 4.120 0.001 0.000 0.300 121 V C -0.039 175.856 176.094 -0.332 0.000 1.062 121 V CA -0.357 61.584 62.300 -0.598 0.000 1.029 121 V CB 0.936 32.116 31.823 -1.073 0.000 1.024 121 V HN 0.686 nan 8.190 nan 0.000 0.477 122 C N 5.808 124.863 119.300 -0.409 0.000 2.534 122 C HA 0.476 4.937 4.460 0.001 0.000 0.385 122 C C 0.214 175.159 174.990 -0.075 0.000 1.264 122 C CA -0.865 57.976 59.018 -0.295 0.000 2.342 122 C CB -0.167 27.169 27.740 -0.674 0.000 2.564 122 C HN 0.716 nan 8.230 nan 0.000 0.603 123 L N 4.239 125.516 121.223 0.091 0.000 2.322 123 L HA 0.442 4.782 4.340 0.001 0.000 0.279 123 L C -1.939 175.150 176.870 0.364 0.000 1.036 123 L CA -1.433 53.535 54.840 0.213 0.000 0.807 123 L CB 1.137 43.286 42.059 0.151 0.000 1.226 123 L HN 0.447 nan 8.230 nan 0.000 0.433 124 P HA 0.097 nan 4.420 nan 0.000 0.275 124 P C -1.296 176.100 177.300 0.160 0.000 1.228 124 P CA -0.432 62.757 63.100 0.147 0.000 0.786 124 P CB 0.832 32.550 31.700 0.030 0.000 0.927 125 D N 1.857 122.239 120.400 -0.030 0.000 2.423 125 D HA 0.090 4.730 4.640 0.001 0.000 0.255 125 D C 1.081 177.122 176.300 -0.432 0.000 1.174 125 D CA -0.687 53.292 54.000 -0.034 0.000 1.008 125 D CB 1.406 42.177 40.800 -0.049 0.000 1.101 125 D HN 0.315 nan 8.370 nan 0.000 0.516 126 R N -0.011 120.209 120.500 -0.467 0.000 2.105 126 R HA -0.206 4.134 4.340 0.001 0.000 0.239 126 R C 1.537 177.490 176.300 -0.579 0.000 1.135 126 R CA 1.789 57.348 56.100 -0.902 0.000 0.967 126 R CB 0.007 30.162 30.300 -0.242 0.000 0.861 126 R HN 0.441 nan 8.270 nan 0.000 0.442 127 E N -0.333 119.663 120.200 -0.339 0.000 2.158 127 E HA -0.003 4.347 4.350 0.001 0.000 0.191 127 E C 0.137 176.564 176.600 -0.288 0.000 0.982 127 E CA 0.901 57.150 56.400 -0.251 0.000 0.823 127 E CB 0.131 29.734 29.700 -0.162 0.000 0.766 127 E HN 0.144 nan 8.360 nan 0.000 0.468 128 T N 1.545 115.887 114.554 -0.355 0.000 2.784 128 T HA 0.157 4.508 4.350 0.001 0.000 0.291 128 T C 0.860 175.337 174.700 -0.371 0.000 0.942 128 T CA 0.434 62.284 62.100 -0.416 0.000 1.161 128 T CB 0.135 68.596 68.868 -0.678 0.000 0.885 128 T HN 0.207 nan 8.240 nan 0.000 0.534 129 L N 1.507 122.631 121.223 -0.166 0.000 2.143 129 L HA -0.152 4.189 4.340 0.001 0.000 0.481 129 L C 0.622 177.367 176.870 -0.208 0.000 0.721 129 L CA 0.500 55.297 54.840 -0.072 0.000 3.051 129 L CB -1.029 40.997 42.059 -0.055 0.000 0.790 129 L HN 0.521 nan 8.230 nan 0.000 0.723 130 L N 2.799 123.841 121.223 -0.303 0.000 2.391 130 L HA 0.166 4.506 4.340 0.001 0.000 0.249 130 L C 0.324 176.956 176.870 -0.395 0.000 1.308 130 L CA 0.638 55.245 54.840 -0.388 0.000 1.209 130 L CB -0.116 41.682 42.059 -0.435 0.000 1.401 130 L HN 0.218 nan 8.230 nan 0.000 0.416 131 Q N 1.315 120.821 119.800 -0.489 0.000 2.356 131 Q HA 0.572 4.913 4.340 0.001 0.000 0.270 131 Q C -0.226 175.579 176.000 -0.325 0.000 1.058 131 Q CA -0.855 54.633 55.803 -0.525 0.000 0.802 131 Q CB 2.826 30.964 28.738 -1.000 0.000 1.303 131 Q HN 0.529 nan 8.270 nan 0.000 0.444 132 A N 0.885 123.582 122.820 -0.204 0.000 2.565 132 A HA 0.363 4.684 4.320 0.001 0.000 0.237 132 A C 1.254 178.832 177.584 -0.010 0.000 1.053 132 A CA 1.307 53.283 52.037 -0.102 0.000 0.755 132 A CB -0.629 18.318 19.000 -0.088 0.000 0.980 132 A HN 1.082 nan 8.150 nan 0.000 0.506 133 G N 0.769 109.589 108.800 0.034 0.000 2.299 133 G HA2 -0.256 3.705 3.960 0.001 0.000 0.237 133 G HA3 -0.256 3.705 3.960 0.001 0.000 0.237 133 G C 0.180 175.192 174.900 0.186 0.000 1.027 133 G CA 0.460 45.621 45.100 0.102 0.000 0.619 133 G HN 0.852 nan 8.290 nan 0.000 0.513 134 Y N 2.128 122.395 120.300 -0.056 0.000 2.511 134 Y HA 0.481 5.031 4.550 0.001 0.000 0.332 134 Y C 1.234 177.113 175.900 -0.033 0.000 1.177 134 Y CA -0.179 57.889 58.100 -0.053 0.000 1.422 134 Y CB 0.557 38.972 38.460 -0.076 0.000 1.271 134 Y HN 0.151 nan 8.280 nan 0.000 0.550 135 K N 1.968 122.398 120.400 0.050 0.000 2.130 135 K HA 0.630 4.950 4.320 0.001 0.000 0.268 135 K C 0.333 176.905 176.600 -0.047 0.000 0.983 135 K CA -0.509 55.782 56.287 0.006 0.000 0.893 135 K CB 1.420 33.904 32.500 -0.027 0.000 1.066 135 K HN 0.861 nan 8.250 nan 0.000 0.450 136 G N 1.192 109.878 108.800 -0.190 0.000 3.013 136 G HA2 0.536 4.497 3.960 0.001 0.000 0.278 136 G HA3 0.536 4.497 3.960 0.001 0.000 0.278 136 G C -1.347 173.160 174.900 -0.655 0.000 1.353 136 G CA -0.615 44.077 45.100 -0.680 0.000 1.043 136 G HN 0.522 nan 8.290 nan 0.000 0.523 137 R N -0.669 119.430 120.500 -0.668 0.000 2.561 137 R HA 0.611 4.952 4.340 0.001 0.000 0.297 137 R C -1.690 174.447 176.300 -0.272 0.000 0.969 137 R CA -0.436 55.486 56.100 -0.296 0.000 0.879 137 R CB 2.155 32.426 30.300 -0.047 0.000 1.178 137 R HN 0.333 nan 8.270 nan 0.000 0.445 138 V N 3.136 122.986 119.914 -0.107 0.000 2.555 138 V HA 0.538 4.658 4.120 0.001 0.000 0.302 138 V C -0.265 175.835 176.094 0.010 0.000 1.038 138 V CA -0.626 61.697 62.300 0.038 0.000 0.887 138 V CB 1.919 33.854 31.823 0.186 0.000 0.991 138 V HN 0.994 nan 8.190 nan 0.000 0.434 139 T N 0.548 115.104 114.554 0.003 0.000 2.900 139 T HA 0.956 5.307 4.350 0.001 0.000 0.295 139 T C -0.194 174.428 174.700 -0.129 0.000 1.044 139 T CA -0.364 61.673 62.100 -0.105 0.000 0.995 139 T CB 2.134 70.903 68.868 -0.166 0.000 1.072 139 T HN 1.397 nan 8.240 nan 0.000 0.473 140 G N -0.132 108.510 108.800 -0.263 0.000 2.356 140 G HA2 0.415 4.375 3.960 0.001 0.000 0.294 140 G HA3 0.415 4.375 3.960 0.001 0.000 0.294 140 G C -1.234 173.484 174.900 -0.303 0.000 1.423 140 G CA -0.859 44.096 45.100 -0.242 0.000 0.806 140 G HN 0.666 nan 8.290 nan 0.000 0.527 141 W N 1.157 122.481 121.300 0.040 0.000 3.102 141 W HA 0.372 5.033 4.660 0.001 0.000 0.401 141 W C 1.107 177.649 176.519 0.039 0.000 1.070 141 W CA -0.166 57.194 57.345 0.025 0.000 1.921 141 W CB 0.780 30.255 29.460 0.024 0.000 1.118 141 W HN 0.803 nan 8.180 nan 0.000 0.647 142 G N 1.208 110.130 108.800 0.204 0.000 2.683 142 G HA2 0.017 3.978 3.960 0.001 0.000 0.260 142 G HA3 0.017 3.978 3.960 0.001 0.000 0.260 142 G C 0.172 175.142 174.900 0.117 0.000 1.238 142 G CA -0.560 44.632 45.100 0.154 0.000 0.934 142 G HN 0.113 nan 8.290 nan 0.000 0.534 143 N N -0.958 117.799 118.700 0.096 0.000 2.416 143 N HA 0.029 4.770 4.740 0.001 0.000 0.246 143 N C 1.224 176.772 175.510 0.063 0.000 1.260 143 N CA -0.363 52.733 53.050 0.075 0.000 0.897 143 N CB 1.036 39.562 38.487 0.065 0.000 1.110 143 N HN 0.299 nan 8.380 nan 0.000 0.439 144 L N 0.681 121.936 121.223 0.053 0.000 2.509 144 L HA 0.122 4.462 4.340 0.001 0.000 0.222 144 L C 0.357 177.251 176.870 0.040 0.000 1.123 144 L CA 0.897 55.763 54.840 0.044 0.000 0.856 144 L CB -0.169 41.912 42.059 0.037 0.000 0.985 144 L HN 0.450 nan 8.230 nan 0.000 0.456 145 K N -0.396 120.028 120.400 0.040 0.000 2.551 145 K HA 0.249 4.570 4.320 0.001 0.000 0.269 145 K C -0.701 175.921 176.600 0.037 0.000 0.949 145 K CA -0.717 55.591 56.287 0.036 0.000 0.849 145 K CB 2.668 35.186 32.500 0.030 0.000 1.411 145 K HN -0.145 nan 8.250 nan 0.000 0.432 151 Q N 1.417 121.245 119.800 0.047 0.000 2.365 151 Q HA 0.516 4.857 4.340 0.001 0.000 0.269 151 Q C -2.660 173.378 176.000 0.064 0.000 1.061 151 Q CA -1.900 53.941 55.803 0.063 0.000 0.816 151 Q CB 3.052 31.829 28.738 0.064 0.000 1.325 151 Q HN 0.203 nan 8.270 nan 0.000 0.446 152 P HA 0.021 nan 4.420 nan 0.000 0.277 152 P C 0.056 177.404 177.300 0.081 0.000 1.240 152 P CA -0.105 63.039 63.100 0.074 0.000 0.798 152 P CB 1.701 33.449 31.700 0.081 0.000 0.979 153 S N 1.284 117.012 115.700 0.046 0.000 2.387 153 S HA 0.020 4.491 4.470 0.001 0.000 0.226 153 S C 0.917 175.532 174.600 0.026 0.000 1.026 153 S CA 0.989 59.207 58.200 0.030 0.000 0.972 153 S CB -0.436 62.771 63.200 0.012 0.000 0.814 153 S HN 0.474 nan 8.310 nan 0.000 0.477 154 V N -0.994 118.913 119.914 -0.011 0.000 3.141 154 V HA 0.677 4.798 4.120 0.001 0.000 0.312 154 V C -0.297 175.734 176.094 -0.105 0.000 1.157 154 V CA -1.496 60.727 62.300 -0.128 0.000 1.041 154 V CB 1.072 32.576 31.823 -0.531 0.000 1.071 154 V HN 0.221 nan 8.190 nan 0.000 0.441 155 L N 2.679 123.751 121.223 -0.251 0.000 2.615 155 L HA 0.205 4.545 4.340 0.001 0.000 0.284 155 L C 0.262 176.920 176.870 -0.353 0.000 1.237 155 L CA 1.288 55.746 54.840 -0.637 0.000 0.905 155 L CB -0.212 41.467 42.059 -0.634 0.000 1.149 155 L HN 0.846 nan 8.230 nan 0.000 0.499 156 Q N 3.647 123.247 119.800 -0.334 0.000 2.257 156 Q HA 0.606 4.947 4.340 0.001 0.000 0.262 156 Q C -1.115 174.791 176.000 -0.158 0.000 0.997 156 Q CA -0.587 55.114 55.803 -0.169 0.000 0.873 156 Q CB 2.363 31.044 28.738 -0.095 0.000 1.312 156 Q HN 0.544 nan 8.270 nan 0.000 0.450 157 V N 1.213 121.073 119.914 -0.089 0.000 2.760 157 V HA 0.716 4.837 4.120 0.001 0.000 0.309 157 V C -1.527 174.556 176.094 -0.019 0.000 1.077 157 V CA -0.653 61.606 62.300 -0.069 0.000 0.910 157 V CB 2.215 33.991 31.823 -0.078 0.000 1.008 157 V HN 0.525 nan 8.190 nan 0.000 0.424 158 V N 6.580 126.494 119.914 -0.000 0.000 2.808 158 V HA 0.662 4.783 4.120 0.001 0.000 0.308 158 V C -1.117 174.993 176.094 0.027 0.000 1.099 158 V CA -0.672 61.651 62.300 0.038 0.000 0.920 158 V CB 2.603 34.469 31.823 0.072 0.000 1.014 158 V HN 0.982 nan 8.190 nan 0.000 0.425 159 N N 6.083 124.814 118.700 0.052 0.000 2.430 159 N HA 0.720 5.461 4.740 0.001 0.000 0.292 159 N C -1.175 174.359 175.510 0.040 0.000 1.051 159 N CA -0.190 52.872 53.050 0.020 0.000 0.917 159 N CB 1.934 40.448 38.487 0.045 0.000 1.164 159 N HN 0.592 nan 8.380 nan 0.000 0.484 160 L N 2.256 123.448 121.223 -0.052 0.000 2.431 160 L HA 0.518 4.858 4.340 0.001 0.000 0.266 160 L C -2.484 174.315 176.870 -0.120 0.000 0.978 160 L CA -1.912 52.843 54.840 -0.141 0.000 0.822 160 L CB 3.132 45.195 42.059 0.007 0.000 1.310 160 L HN 0.260 nan 8.230 nan 0.000 0.409 161 P HA 0.265 nan 4.420 nan 0.000 0.279 161 P C -0.423 176.853 177.300 -0.040 0.000 1.239 161 P CA -0.232 62.791 63.100 -0.129 0.000 0.789 161 P CB 1.082 32.660 31.700 -0.203 0.000 0.933 162 I N 2.239 122.826 120.570 0.028 0.000 2.692 162 I HA 0.061 4.232 4.170 0.001 0.000 0.284 162 I C 0.584 176.646 176.117 -0.091 0.000 1.159 162 I CA -0.033 61.248 61.300 -0.031 0.000 1.423 162 I CB 0.519 38.461 38.000 -0.097 0.000 1.380 162 I HN 0.056 nan 8.210 nan 0.000 0.580 163 V N 5.388 125.212 119.914 -0.151 0.000 2.581 163 V HA 0.196 4.316 4.120 0.001 0.000 0.303 163 V C -0.130 175.850 176.094 -0.191 0.000 1.041 163 V CA -0.903 61.257 62.300 -0.233 0.000 0.907 163 V CB 1.770 33.300 31.823 -0.488 0.000 0.994 163 V HN 0.648 nan 8.190 nan 0.000 0.442 164 E N 2.606 122.710 120.200 -0.159 0.000 2.481 164 E HA 0.041 4.391 4.350 0.001 0.000 0.263 164 E C 1.089 177.627 176.600 -0.102 0.000 0.992 164 E CA 0.254 56.589 56.400 -0.109 0.000 0.938 164 E CB 0.325 29.977 29.700 -0.080 0.000 0.933 164 E HN 0.401 nan 8.360 nan 0.000 0.453 165 R N 3.397 123.866 120.500 -0.051 0.000 2.096 165 R HA -0.104 4.237 4.340 0.001 0.000 0.235 165 R C -0.812 175.493 176.300 0.008 0.000 1.127 165 R CA 1.251 57.346 56.100 -0.008 0.000 0.968 165 R CB -1.118 29.198 30.300 0.026 0.000 0.861 165 R HN 0.479 nan 8.270 nan 0.000 0.440 166 P HA -0.094 nan 4.420 nan 0.000 0.217 166 P C 1.379 178.688 177.300 0.014 0.000 1.150 166 P CA 0.978 64.087 63.100 0.015 0.000 0.832 166 P CB 0.062 31.767 31.700 0.007 0.000 0.787 167 V N -0.745 119.149 119.914 -0.034 0.000 2.427 167 V HA -0.246 3.875 4.120 0.001 0.000 0.248 167 V C 2.519 178.572 176.094 -0.068 0.000 1.051 167 V CA 1.792 64.057 62.300 -0.059 0.000 1.048 167 V CB -1.442 30.297 31.823 -0.140 0.000 0.666 167 V HN 0.201 nan 8.190 nan 0.000 0.456 168 c N -0.042 118.490 118.600 -0.114 0.000 2.413 168 c HA -0.199 4.372 4.570 0.001 0.000 0.277 168 c C 2.789 177.039 174.090 0.267 0.000 1.228 168 c CA 1.531 57.865 56.329 0.007 0.000 1.731 168 c CB -0.938 41.547 42.510 -0.040 0.000 2.042 168 c HN 0.616 nan 8.230 nan 0.000 0.468 169 K N 0.808 121.325 120.400 0.194 0.000 2.074 169 K HA -0.203 4.117 4.320 0.001 0.000 0.209 169 K C 1.226 177.920 176.600 0.156 0.000 1.048 169 K CA 2.104 58.498 56.287 0.179 0.000 0.926 169 K CB -0.253 32.317 32.500 0.116 0.000 0.713 169 K HN 0.391 nan 8.250 nan 0.000 0.444 170 D N -0.256 120.221 120.400 0.130 0.000 2.363 170 D HA -0.058 4.582 4.640 0.001 0.000 0.220 170 D C 1.566 177.959 176.300 0.155 0.000 0.994 170 D CA 0.911 54.982 54.000 0.118 0.000 0.890 170 D CB 0.253 41.107 40.800 0.090 0.000 0.906 170 D HN 0.346 nan 8.370 nan 0.000 0.530 171 S N -1.590 114.245 115.700 0.224 0.000 2.528 171 S HA 0.043 4.514 4.470 0.001 0.000 0.219 171 S C 0.968 175.707 174.600 0.232 0.000 0.985 171 S CA -0.015 58.347 58.200 0.269 0.000 0.914 171 S CB 0.480 63.949 63.200 0.448 0.000 0.776 171 S HN 0.073 nan 8.310 nan 0.000 0.526 172 T N 0.037 114.720 114.554 0.214 0.000 2.868 172 T HA 0.490 4.840 4.350 0.001 0.000 0.306 172 T C -0.156 174.610 174.700 0.109 0.000 1.224 172 T CA -0.835 61.374 62.100 0.182 0.000 1.012 172 T CB 1.620 70.642 68.868 0.257 0.000 1.221 172 T HN 0.148 nan 8.240 nan 0.000 0.499 173 R N 1.484 122.022 120.500 0.063 0.000 2.300 173 R HA 0.312 4.653 4.340 0.001 0.000 0.199 173 R C 0.663 176.946 176.300 -0.029 0.000 0.920 173 R CA -0.024 56.086 56.100 0.017 0.000 1.046 173 R CB 0.129 30.430 30.300 0.001 0.000 0.984 173 R HN 0.478 nan 8.270 nan 0.000 0.493 174 I N 2.115 122.652 120.570 -0.055 0.000 2.588 174 I HA 0.017 4.188 4.170 0.001 0.000 0.283 174 I C 0.776 176.823 176.117 -0.117 0.000 1.119 174 I CA -0.080 61.109 61.300 -0.184 0.000 1.419 174 I CB 0.479 38.201 38.000 -0.463 0.000 1.394 174 I HN 0.041 nan 8.210 nan 0.000 0.562 175 R N 6.043 126.458 120.500 -0.141 0.000 2.343 175 R HA 0.214 4.555 4.340 0.001 0.000 0.326 175 R C -0.555 175.714 176.300 -0.053 0.000 1.055 175 R CA -0.533 55.521 56.100 -0.078 0.000 0.961 175 R CB 0.275 30.523 30.300 -0.088 0.000 0.978 175 R HN 0.372 nan 8.270 nan 0.000 0.443 176 I N 3.841 124.431 120.570 0.033 0.000 2.532 176 I HA 0.148 4.318 4.170 0.001 0.000 0.292 176 I C 1.070 177.245 176.117 0.097 0.000 1.014 176 I CA -0.036 61.334 61.300 0.116 0.000 1.340 176 I CB 1.179 39.307 38.000 0.214 0.000 1.422 176 I HN 0.694 nan 8.210 nan 0.000 0.528 177 T N -0.077 114.550 114.554 0.123 0.000 2.926 177 T HA 0.369 4.719 4.350 0.001 0.000 0.289 177 T C 0.504 175.275 174.700 0.118 0.000 1.054 177 T CA -0.647 61.504 62.100 0.086 0.000 1.015 177 T CB 1.747 70.643 68.868 0.046 0.000 1.167 177 T HN 0.419 nan 8.240 nan 0.000 0.526 178 D N 0.542 120.986 120.400 0.073 0.000 2.350 178 D HA -0.026 4.615 4.640 0.001 0.000 0.216 178 D C 1.061 177.401 176.300 0.067 0.000 0.968 178 D CA 0.661 54.700 54.000 0.066 0.000 0.894 178 D CB -0.115 40.690 40.800 0.008 0.000 0.909 178 D HN 0.482 nan 8.370 nan 0.000 0.520 179 N N -0.067 118.682 118.700 0.082 0.000 2.370 179 N HA 0.073 4.814 4.740 0.001 0.000 0.198 179 N C 0.139 175.795 175.510 0.243 0.000 1.156 179 N CA 0.239 53.357 53.050 0.113 0.000 0.839 179 N CB 0.487 38.996 38.487 0.037 0.000 0.989 179 N HN 0.283 nan 8.380 nan 0.000 0.468 180 M N 0.167 119.940 119.600 0.288 0.000 2.572 180 M HA 0.466 4.946 4.480 0.001 0.000 0.299 180 M C -1.179 175.331 176.300 0.349 0.000 1.205 180 M CA -1.045 54.430 55.300 0.292 0.000 0.876 180 M CB 2.528 35.343 32.600 0.358 0.000 1.728 180 M HN -0.058 nan 8.290 nan 0.000 0.458 181 F N 0.045 120.067 119.950 0.120 0.000 2.626 181 F HA 0.899 5.426 4.527 0.001 0.000 0.311 181 F C -0.890 174.773 175.800 -0.227 0.000 1.088 181 F CA -1.415 56.555 58.000 -0.050 0.000 0.949 181 F CB 0.836 39.745 39.000 -0.152 0.000 1.322 181 F HN 0.822 nan 8.300 nan 0.000 0.461 182 c N 1.893 120.319 118.600 -0.289 0.000 2.562 182 c HA 1.025 5.596 4.570 0.001 0.000 0.332 182 c C -0.474 173.464 174.090 -0.254 0.000 1.201 182 c CA -0.034 55.904 56.329 -0.652 0.000 1.803 182 c CB 0.713 42.383 42.510 -1.400 0.000 2.328 182 c HN 1.567 nan 8.230 nan 0.000 0.500 183 A N 1.580 124.318 122.820 -0.137 0.000 2.517 183 A HA 0.703 5.023 4.320 0.001 0.000 0.297 183 A C -1.474 176.193 177.584 0.138 0.000 1.050 183 A CA -0.443 51.589 52.037 -0.008 0.000 0.694 183 A CB 0.545 19.519 19.000 -0.044 0.000 1.277 183 A HN 0.895 nan 8.150 nan 0.000 0.400 184 Y N 1.531 121.946 120.300 0.191 0.000 2.326 184 Y HA 0.229 4.779 4.550 0.001 0.000 0.333 184 Y C 1.674 177.691 175.900 0.195 0.000 1.240 184 Y CA 0.099 58.299 58.100 0.166 0.000 1.365 184 Y CB 0.991 39.505 38.460 0.089 0.000 1.289 184 Y HN 0.699 nan 8.280 nan 0.000 0.548 185 K N 1.222 121.846 120.400 0.373 0.000 2.418 185 K HA 0.009 4.329 4.320 0.001 0.000 0.195 185 K C 0.050 176.745 176.600 0.158 0.000 1.035 185 K CA 0.188 56.641 56.287 0.276 0.000 1.003 185 K CB -0.072 32.574 32.500 0.244 0.000 0.793 185 K HN 0.647 nan 8.250 nan 0.000 0.494 186 K N 1.316 121.521 120.400 -0.324 0.000 2.675 186 K HA -0.250 4.071 4.320 0.001 0.000 0.459 186 K C -0.046 176.326 176.600 -0.381 0.000 2.260 186 K CA 1.164 57.146 56.287 -0.508 0.000 1.686 186 K CB -0.038 31.832 32.500 -1.050 0.000 0.853 186 K HN 0.250 nan 8.250 nan 0.000 0.379 187 R N -0.358 120.050 120.500 -0.153 0.000 2.987 187 R HA 0.798 5.138 4.340 0.001 0.000 0.248 187 R C -0.344 176.084 176.300 0.213 0.000 1.264 187 R CA -0.807 55.344 56.100 0.085 0.000 1.026 187 R CB 2.072 32.394 30.300 0.036 0.000 1.286 187 R HN 0.832 nan 8.270 nan 0.000 0.483 188 G N 0.603 109.513 108.800 0.183 0.000 2.379 188 G HA2 0.267 4.227 3.960 0.001 0.000 0.609 188 G HA3 0.267 4.227 3.960 0.001 0.000 0.609 188 G C -2.059 172.931 174.900 0.150 0.000 1.484 188 G CA -0.659 44.540 45.100 0.165 0.000 0.921 188 G HN 0.543 nan 8.290 nan 0.000 0.658 189 D N -0.717 119.757 120.400 0.123 0.000 2.683 189 D HA 0.712 5.353 4.640 0.001 0.000 0.246 189 D C 0.428 176.799 176.300 0.118 0.000 1.238 189 D CA 0.642 54.715 54.000 0.122 0.000 0.759 189 D CB 1.718 42.567 40.800 0.081 0.000 1.349 189 D HN 1.192 nan 8.370 nan 0.000 0.426 190 A N 0.265 123.165 122.820 0.133 0.000 2.327 190 A HA 0.618 4.939 4.320 0.001 0.000 0.255 190 A C 0.305 177.936 177.584 0.078 0.000 1.099 190 A CA -0.004 52.099 52.037 0.109 0.000 0.801 190 A CB 0.456 19.522 19.000 0.109 0.000 1.062 190 A HN 0.667 nan 8.150 nan 0.000 0.496 191 c N -1.229 117.419 118.600 0.080 0.000 3.214 191 c HA 0.534 5.105 4.570 0.001 0.000 0.378 191 c C -0.133 174.010 174.090 0.089 0.000 2.231 191 c CA -0.488 55.886 56.329 0.075 0.000 1.192 191 c CB 0.576 43.126 42.510 0.067 0.000 2.621 191 c HN 0.994 nan 8.230 nan 0.000 0.433 192 E N -0.052 120.199 120.200 0.085 0.000 2.417 192 E HA 0.384 4.735 4.350 0.001 0.000 0.261 192 E C 0.927 177.592 176.600 0.109 0.000 1.000 192 E CA 1.383 57.840 56.400 0.094 0.000 0.919 192 E CB 0.123 29.869 29.700 0.077 0.000 0.955 192 E HN 1.279 nan 8.360 nan 0.000 0.455 193 G N 4.588 113.464 108.800 0.126 0.000 2.232 193 G HA2 -0.231 3.730 3.960 0.001 0.000 0.226 193 G HA3 -0.231 3.730 3.960 0.001 0.000 0.226 193 G C 0.629 175.630 174.900 0.169 0.000 0.996 193 G CA 0.238 45.425 45.100 0.146 0.000 0.626 193 G HN 0.664 nan 8.290 nan 0.000 0.509 194 D N 0.987 121.477 120.400 0.151 0.000 2.323 194 D HA 0.179 4.819 4.640 0.001 0.000 0.209 194 D C 1.425 177.815 176.300 0.150 0.000 0.973 194 D CA 0.731 54.819 54.000 0.146 0.000 0.874 194 D CB 0.083 40.956 40.800 0.121 0.000 0.930 194 D HN 0.360 nan 8.370 nan 0.000 0.521 195 S N -0.680 115.116 115.700 0.160 0.000 2.558 195 S HA 0.296 4.766 4.470 0.001 0.000 0.291 195 S C 1.544 176.201 174.600 0.096 0.000 1.306 195 S CA 0.831 59.134 58.200 0.171 0.000 1.056 195 S CB 0.990 64.376 63.200 0.309 0.000 0.836 195 S HN 0.472 nan 8.310 nan 0.000 0.504 196 G N 2.000 110.847 108.800 0.078 0.000 2.253 196 G HA2 -0.195 3.766 3.960 0.001 0.000 0.251 196 G HA3 -0.195 3.766 3.960 0.001 0.000 0.251 196 G C 0.452 175.435 174.900 0.138 0.000 0.998 196 G CA 0.025 45.163 45.100 0.064 0.000 0.621 196 G HN 1.117 nan 8.290 nan 0.000 0.524 197 G N 0.739 109.638 108.800 0.165 0.000 2.616 197 G HA2 0.609 4.569 3.960 0.001 0.000 0.268 197 G HA3 0.609 4.569 3.960 0.001 0.000 0.268 197 G C -2.126 172.910 174.900 0.227 0.000 1.213 197 G CA -0.255 44.958 45.100 0.188 0.000 0.926 197 G HN 0.371 nan 8.290 nan 0.000 0.523 198 P HA 0.305 nan 4.420 nan 0.000 0.292 198 P C -1.443 176.038 177.300 0.302 0.000 1.283 198 P CA -0.575 62.681 63.100 0.260 0.000 0.835 198 P CB 1.528 33.362 31.700 0.224 0.000 1.017 199 F N 4.816 124.871 119.950 0.175 0.000 2.361 199 F HA 0.397 4.924 4.527 0.001 0.000 0.364 199 F C -0.469 175.408 175.800 0.127 0.000 1.117 199 F CA -0.587 57.475 58.000 0.103 0.000 1.071 199 F CB 0.651 39.633 39.000 -0.031 0.000 1.188 199 F HN 0.168 nan 8.300 nan 0.000 0.464 200 V N 4.435 124.316 119.914 -0.054 0.000 2.919 200 V HA 0.718 4.839 4.120 0.001 0.000 0.316 200 V C -0.673 175.473 176.094 0.086 0.000 1.077 200 V CA -0.979 61.390 62.300 0.115 0.000 0.977 200 V CB 2.091 34.040 31.823 0.210 0.000 1.039 200 V HN 0.804 nan 8.190 nan 0.000 0.441 201 M N 2.357 122.079 119.600 0.204 0.000 2.501 201 M HA 0.536 5.017 4.480 0.001 0.000 0.293 201 M C -0.917 175.327 176.300 -0.094 0.000 1.192 201 M CA -0.572 54.765 55.300 0.063 0.000 0.886 201 M CB 2.744 35.365 32.600 0.036 0.000 1.710 201 M HN 0.786 nan 8.290 nan 0.000 0.457 202 K N 1.362 121.443 120.400 -0.532 0.000 2.253 202 K HA 0.356 4.676 4.320 0.001 0.000 0.277 202 K C 0.303 176.666 176.600 -0.394 0.000 1.053 202 K CA -0.149 55.598 56.287 -0.899 0.000 0.892 202 K CB 1.472 32.992 32.500 -1.633 0.000 1.102 202 K HN 0.766 nan 8.250 nan 0.000 0.469 203 S N 3.965 119.564 115.700 -0.169 0.000 2.159 203 S HA -0.178 4.293 4.470 0.001 0.000 0.163 203 S C 0.811 175.334 174.600 -0.128 0.000 1.394 203 S CA 1.489 59.643 58.200 -0.078 0.000 2.434 203 S CB -0.276 62.960 63.200 0.060 0.000 0.341 203 S HN 1.027 nan 8.310 nan 0.000 0.348 204 N N 2.153 120.850 118.700 -0.004 0.000 2.300 204 N HA -0.345 4.395 4.740 0.001 0.000 0.235 204 N C 0.355 175.861 175.510 -0.006 0.000 1.305 204 N CA 1.782 54.839 53.050 0.012 0.000 0.781 204 N CB -2.473 36.047 38.487 0.054 0.000 1.217 204 N HN 0.839 nan 8.380 nan 0.000 0.603 205 N N -1.474 117.196 118.700 -0.050 0.000 2.741 205 N HA -0.272 4.469 4.740 0.001 0.000 0.251 205 N C -1.232 174.206 175.510 -0.120 0.000 1.112 205 N CA 1.013 54.004 53.050 -0.098 0.000 0.750 205 N CB -0.630 37.825 38.487 -0.053 0.000 1.119 205 N HN 0.670 nan 8.380 nan 0.000 0.561 206 R N -0.382 120.056 120.500 -0.103 0.000 2.532 206 R HA 0.291 4.632 4.340 0.001 0.000 0.295 206 R C -0.641 175.497 176.300 -0.270 0.000 0.968 206 R CA -0.534 55.478 56.100 -0.146 0.000 0.916 206 R CB 0.604 30.779 30.300 -0.208 0.000 1.124 206 R HN 0.089 nan 8.270 nan 0.000 0.463 207 W N 2.244 123.405 121.300 -0.232 0.000 2.311 207 W HA 0.230 4.891 4.660 0.001 0.000 0.310 207 W C -0.407 175.765 176.519 -0.578 0.000 1.274 207 W CA 0.075 57.247 57.345 -0.289 0.000 1.215 207 W CB 0.394 29.674 29.460 -0.300 0.000 1.227 207 W HN 0.408 nan 8.180 nan 0.000 0.523 208 Y N 1.428 121.724 120.300 -0.007 0.000 2.393 208 Y HA 0.205 4.756 4.550 0.001 0.000 0.341 208 Y C 0.264 176.154 175.900 -0.016 0.000 0.988 208 Y CA -1.304 56.768 58.100 -0.046 0.000 1.078 208 Y CB 1.686 40.130 38.460 -0.027 0.000 1.203 208 Y HN 0.309 nan 8.280 nan 0.000 0.453 209 Q N 3.567 123.424 119.800 0.096 0.000 2.344 209 Q HA 0.168 4.509 4.340 0.001 0.000 0.253 209 Q C 0.111 176.252 176.000 0.235 0.000 1.050 209 Q CA -0.306 55.580 55.803 0.137 0.000 0.912 209 Q CB 0.577 29.358 28.738 0.072 0.000 1.258 209 Q HN 0.763 nan 8.270 nan 0.000 0.443 210 M N 1.895 121.672 119.600 0.296 0.000 2.486 210 M HA 0.260 4.741 4.480 0.001 0.000 0.264 210 M C 0.742 177.262 176.300 0.366 0.000 1.125 210 M CA 0.523 55.975 55.300 0.254 0.000 1.144 210 M CB 0.066 32.765 32.600 0.165 0.000 1.353 210 M HN 0.552 nan 8.290 nan 0.000 0.466 211 G N 0.206 109.294 108.800 0.480 0.000 2.694 211 G HA2 0.738 4.699 3.960 0.001 0.000 0.290 211 G HA3 0.738 4.699 3.960 0.001 0.000 0.290 211 G C -1.453 173.669 174.900 0.371 0.000 1.386 211 G CA -0.584 44.769 45.100 0.421 0.000 0.872 211 G HN 0.129 nan 8.290 nan 0.000 0.475 212 I N 0.564 121.316 120.570 0.302 0.000 2.498 212 I HA 0.254 4.425 4.170 0.001 0.000 0.290 212 I C -0.019 176.239 176.117 0.236 0.000 1.032 212 I CA -1.067 60.395 61.300 0.270 0.000 1.073 212 I CB 2.388 40.506 38.000 0.198 0.000 1.251 212 I HN 0.132 nan 8.210 nan 0.000 0.426 213 V N 5.135 125.193 119.914 0.241 0.000 2.475 213 V HA -0.045 4.076 4.120 0.001 0.000 0.292 213 V C 0.867 176.977 176.094 0.026 0.000 1.003 213 V CA 0.790 63.102 62.300 0.020 0.000 1.120 213 V CB 0.593 32.489 31.823 0.121 0.000 0.937 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.317 120.954 115.700 -0.105 0.000 3.142 214 S HA 0.332 4.803 4.470 0.001 0.000 0.223 214 S C -0.057 174.682 174.600 0.232 0.000 0.939 214 S CA -0.074 58.229 58.200 0.171 0.000 0.826 214 S CB 0.572 63.884 63.200 0.187 0.000 0.823 214 S HN 0.863 nan 8.310 nan 0.000 0.612 215 W N 0.149 121.399 121.300 -0.083 0.000 3.137 215 W HA 0.677 5.337 4.660 0.001 0.000 0.324 215 W C -0.736 175.779 176.519 -0.006 0.000 1.253 215 W CA -0.816 56.478 57.345 -0.085 0.000 1.183 215 W CB 0.480 29.864 29.460 -0.128 0.000 1.424 215 W HN 0.526 nan 8.180 nan 0.000 0.566 216 G N 0.859 109.793 108.800 0.224 0.000 2.702 216 G HA2 0.450 4.411 3.960 0.001 0.000 0.296 216 G HA3 0.450 4.411 3.960 0.001 0.000 0.296 216 G C -1.806 173.220 174.900 0.210 0.000 1.463 216 G CA -0.800 44.378 45.100 0.130 0.000 0.890 216 G HN 0.481 nan 8.290 nan 0.000 0.534 220 c N 0.642 119.265 118.600 0.037 0.000 3.290 220 c HA 0.831 5.401 4.570 0.001 0.000 0.206 220 c C 0.254 174.359 174.090 0.026 0.000 1.639 220 c CA -0.638 55.712 56.329 0.036 0.000 1.408 220 c CB -1.617 40.919 42.510 0.044 0.000 2.197 220 c HN 0.602 nan 8.230 nan 0.000 0.508 221 R N 0.262 120.745 120.500 -0.027 0.000 3.329 221 R HA 0.156 4.497 4.340 0.001 0.000 0.251 221 R C -2.092 174.160 176.300 -0.080 0.000 1.023 221 R CA -0.672 55.407 56.100 -0.036 0.000 1.009 221 R CB 0.812 31.098 30.300 -0.023 0.000 1.250 221 R HN 0.216 nan 8.270 nan 0.000 0.518 222 D N 0.647 121.013 120.400 -0.055 0.000 2.455 222 D HA 0.211 4.851 4.640 0.001 0.000 0.241 222 D C 1.382 177.625 176.300 -0.095 0.000 1.138 222 D CA 2.015 55.975 54.000 -0.067 0.000 0.877 222 D CB 0.944 41.730 40.800 -0.023 0.000 1.187 222 D HN 0.767 nan 8.370 nan 0.000 0.451 223 G N 1.589 110.297 108.800 -0.153 0.000 2.162 223 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 223 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 223 G C 0.376 175.148 174.900 -0.213 0.000 0.976 223 G CA 0.292 45.322 45.100 -0.117 0.000 0.655 223 G HN 0.425 nan 8.290 nan 0.000 0.533 224 K N -0.758 119.395 120.400 -0.413 0.000 2.281 224 K HA 0.738 5.059 4.320 0.001 0.000 0.242 224 K C -1.009 175.157 176.600 -0.723 0.000 0.971 224 K CA -0.662 55.438 56.287 -0.312 0.000 0.834 224 K CB 1.793 34.240 32.500 -0.089 0.000 1.181 224 K HN 0.164 nan 8.250 nan 0.000 0.435 225 Y N -1.413 118.899 120.300 0.018 0.000 2.553 225 Y HA 0.381 4.932 4.550 0.001 0.000 0.347 225 Y C 0.749 176.536 175.900 -0.189 0.000 1.019 225 Y CA -1.051 56.981 58.100 -0.113 0.000 1.032 225 Y CB 1.929 40.235 38.460 -0.256 0.000 1.284 225 Y HN 0.705 nan 8.280 nan 0.000 0.466 226 G N 1.337 110.109 108.800 -0.047 0.000 2.442 226 G HA2 0.410 4.370 3.960 0.001 0.000 0.249 226 G HA3 0.410 4.370 3.960 0.001 0.000 0.249 226 G C -1.364 173.185 174.900 -0.585 0.000 1.263 226 G CA -0.078 44.885 45.100 -0.228 0.000 0.846 226 G HN 0.335 nan 8.290 nan 0.000 0.555 227 F N 0.465 119.871 119.950 -0.907 0.000 2.443 227 F HA 0.536 5.063 4.527 0.001 0.000 0.335 227 F C -0.407 174.735 175.800 -1.097 0.000 1.104 227 F CA -0.407 56.986 58.000 -1.011 0.000 1.013 227 F CB 2.053 40.048 39.000 -1.675 0.000 1.136 227 F HN 0.332 nan 8.300 nan 0.000 0.470 228 Y N 0.225 120.148 120.300 -0.628 0.000 2.425 228 Y HA 0.380 4.930 4.550 0.001 0.000 0.344 228 Y C 0.194 175.836 175.900 -0.430 0.000 0.969 228 Y CA -1.318 56.390 58.100 -0.652 0.000 1.052 228 Y CB 1.785 39.466 38.460 -1.299 0.000 1.215 228 Y HN 0.435 nan 8.280 nan 0.000 0.451 229 T N 2.898 117.452 114.554 -0.001 0.000 2.888 229 T HA -0.058 4.293 4.350 0.001 0.000 0.301 229 T C -0.177 174.663 174.700 0.233 0.000 1.001 229 T CA 0.003 62.181 62.100 0.131 0.000 1.147 229 T CB -0.133 68.829 68.868 0.158 0.000 0.931 229 T HN 0.458 nan 8.240 nan 0.000 0.541 230 H N 4.191 123.395 119.070 0.222 0.000 3.067 230 H HA 0.186 4.742 4.556 0.001 0.000 0.265 230 H C 0.915 176.397 175.328 0.257 0.000 1.234 230 H CA -0.538 55.718 56.048 0.346 0.000 1.452 230 H CB 0.032 29.979 29.762 0.308 0.000 1.527 230 H HN 0.388 nan 8.280 nan 0.000 0.486 231 V N 6.037 126.215 119.914 0.441 0.000 2.295 231 V HA -0.266 3.854 4.120 0.001 0.000 0.246 231 V C 2.206 178.512 176.094 0.354 0.000 1.049 231 V CA 1.823 64.331 62.300 0.348 0.000 1.024 231 V CB -0.874 31.128 31.823 0.297 0.000 0.648 231 V HN 0.637 nan 8.190 nan 0.000 0.447 232 F N 1.084 121.238 119.950 0.342 0.000 2.171 232 F HA -0.153 4.374 4.527 0.001 0.000 0.300 232 F C 2.536 178.446 175.800 0.183 0.000 1.090 232 F CA 1.645 59.792 58.000 0.244 0.000 1.293 232 F CB -0.330 38.800 39.000 0.216 0.000 1.013 232 F HN -0.077 nan 8.300 nan 0.000 0.486 233 R N 0.226 120.742 120.500 0.027 0.000 2.193 233 R HA -0.063 4.278 4.340 0.001 0.000 0.229 233 R C 1.413 177.617 176.300 -0.159 0.000 1.110 233 R CA 1.224 57.178 56.100 -0.243 0.000 0.988 233 R CB -0.384 29.720 30.300 -0.326 0.000 0.871 233 R HN 0.377 nan 8.270 nan 0.000 0.458 234 L N -0.213 121.003 121.223 -0.013 0.000 2.910 234 L HA 0.157 4.497 4.340 0.001 0.000 0.252 234 L C 1.858 178.824 176.870 0.160 0.000 1.195 234 L CA -0.069 54.833 54.840 0.104 0.000 1.003 234 L CB 0.261 42.417 42.059 0.162 0.000 1.328 234 L HN -0.094 nan 8.230 nan 0.000 0.540 235 K N 0.805 121.191 120.400 -0.023 0.000 2.217 235 K HA -0.099 4.221 4.320 0.001 0.000 0.202 235 K C 1.788 178.381 176.600 -0.012 0.000 1.051 235 K CA 0.904 57.189 56.287 -0.003 0.000 0.952 235 K CB 0.268 32.729 32.500 -0.065 0.000 0.736 235 K HN 0.255 nan 8.250 nan 0.000 0.453 236 K N -0.384 119.994 120.400 -0.035 0.000 2.063 236 K HA -0.213 4.107 4.320 0.001 0.000 0.208 236 K C 1.817 178.444 176.600 0.045 0.000 1.048 236 K CA 1.829 58.111 56.287 -0.009 0.000 0.928 236 K CB -0.267 32.229 32.500 -0.007 0.000 0.713 236 K HN 0.282 nan 8.250 nan 0.000 0.442 237 W N 1.708 122.986 121.300 -0.037 0.000 2.379 237 W HA -0.126 4.534 4.660 0.001 0.000 0.307 237 W C 1.559 178.033 176.519 -0.076 0.000 1.200 237 W CA 1.161 58.479 57.345 -0.045 0.000 1.297 237 W CB -0.289 29.175 29.460 0.006 0.000 1.140 237 W HN -0.077 nan 8.180 nan 0.000 0.507 238 I N 0.605 121.113 120.570 -0.103 0.000 2.151 238 I HA -0.382 3.788 4.170 0.001 0.000 0.243 238 I C 2.547 178.371 176.117 -0.488 0.000 1.080 238 I CA 2.043 63.103 61.300 -0.400 0.000 1.339 238 I CB -0.766 37.192 38.000 -0.071 0.000 1.039 238 I HN 0.081 nan 8.210 nan 0.000 0.409 239 Q N 1.241 120.867 119.800 -0.289 0.000 2.079 239 Q HA -0.240 4.101 4.340 0.001 0.000 0.200 239 Q C 2.054 177.866 176.000 -0.313 0.000 0.974 239 Q CA 1.823 57.466 55.803 -0.267 0.000 0.840 239 Q CB -0.204 28.446 28.738 -0.147 0.000 0.898 239 Q HN 0.336 nan 8.270 nan 0.000 0.430 240 K N -0.895 119.324 120.400 -0.302 0.000 2.020 240 K HA -0.173 4.148 4.320 0.001 0.000 0.212 240 K C 1.782 178.150 176.600 -0.387 0.000 1.050 240 K CA 1.883 57.995 56.287 -0.292 0.000 0.929 240 K CB -0.310 32.056 32.500 -0.223 0.000 0.714 240 K HN 0.138 nan 8.250 nan 0.000 0.443 241 V N 1.299 120.857 119.914 -0.594 0.000 2.295 241 V HA -0.253 3.868 4.120 0.001 0.000 0.246 241 V C 2.355 178.131 176.094 -0.530 0.000 1.049 241 V CA 2.013 63.967 62.300 -0.577 0.000 1.024 241 V CB -0.371 30.833 31.823 -1.031 0.000 0.648 241 V HN 0.347 nan 8.190 nan 0.000 0.447 242 I N 0.051 120.169 120.570 -0.753 0.000 2.252 242 I HA -0.212 3.959 4.170 0.001 0.000 0.245 242 I C 2.257 178.187 176.117 -0.311 0.000 1.102 242 I CA 1.516 62.363 61.300 -0.756 0.000 1.385 242 I CB -0.453 37.019 38.000 -0.879 0.000 1.064 242 I HN 0.313 nan 8.210 nan 0.000 0.414 243 D N 0.244 120.474 120.400 -0.284 0.000 2.117 243 D HA -0.243 4.398 4.640 0.001 0.000 0.197 243 D C 2.044 178.227 176.300 -0.194 0.000 0.987 243 D CA 1.207 55.094 54.000 -0.188 0.000 0.829 243 D CB -0.248 40.448 40.800 -0.174 0.000 0.961 243 D HN 0.414 nan 8.370 nan 0.000 0.460 244 Q N -0.782 118.834 119.800 -0.306 0.000 2.049 244 Q HA -0.082 4.259 4.340 0.001 0.000 0.198 244 Q C 1.335 177.056 176.000 -0.465 0.000 0.971 244 Q CA 1.231 56.738 55.803 -0.493 0.000 0.833 244 Q CB -0.083 28.145 28.738 -0.851 0.000 0.896 244 Q HN 0.274 nan 8.270 nan 0.000 0.434 245 F N -0.095 119.839 119.950 -0.027 0.000 2.695 245 F HA 0.359 4.886 4.527 0.001 0.000 0.303 245 F C 1.094 177.052 175.800 0.264 0.000 1.091 245 F CA -0.234 57.837 58.000 0.120 0.000 1.300 245 F CB 0.558 39.638 39.000 0.134 0.000 1.071 245 F HN 0.063 nan 8.300 nan 0.000 0.578 246 G N 0.551 109.573 108.800 0.370 0.000 2.503 246 G HA2 0.421 4.381 3.960 0.001 0.000 0.257 246 G HA3 0.421 4.381 3.960 0.001 0.000 0.257 246 G C -0.412 174.613 174.900 0.209 0.000 1.214 246 G CA -0.363 44.978 45.100 0.402 0.000 0.839 246 G HN 0.122 nan 8.290 nan 0.000 0.559 247 E N 0.000 120.307 120.200 0.179 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.462 56.400 0.103 0.000 0.976 247 E CB 0.000 29.746 29.700 0.077 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440