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 3l00_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIIFL GXXXXXXXXX XXXXXXXXXG DATA SEQUENCE GPEPLMQATA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY SHLAALAGNP AATAAVKTAL SGNPVPILIP XHRVVQGDLD DATA SEQUENCE VGGYEGGLAV KEWLLAHEGH RLGKR 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.986 174.990 -0.006 0.000 1.270 5 C CA 0.000 59.054 59.018 0.059 0.000 1.963 5 C CB 0.000 27.798 27.740 0.096 0.000 2.134 6 E N 2.360 122.558 120.200 -0.003 0.000 2.003 6 E HA 0.308 4.672 4.350 0.024 0.000 0.279 6 E C -0.111 176.464 176.600 -0.042 0.000 1.132 6 E CA 0.065 56.454 56.400 -0.019 0.000 0.888 6 E CB 0.411 30.107 29.700 -0.006 0.000 1.056 6 E HN 0.359 nan 8.360 nan 0.000 0.399 7 M N 2.600 122.162 119.600 -0.064 0.000 2.274 7 M HA 0.339 4.834 4.480 0.024 0.000 0.344 7 M C -0.069 176.205 176.300 -0.044 0.000 1.161 7 M CA -0.590 54.657 55.300 -0.087 0.000 1.126 7 M CB 0.905 33.436 32.600 -0.116 0.000 1.522 7 M HN 0.141 nan 8.290 nan 0.000 0.461 8 K N 1.861 122.242 120.400 -0.033 0.000 2.422 8 K HA 0.643 4.977 4.320 0.024 0.000 0.251 8 K C -1.383 175.216 176.600 -0.001 0.000 0.933 8 K CA -0.450 55.832 56.287 -0.009 0.000 0.798 8 K CB 2.041 34.542 32.500 0.002 0.000 1.238 8 K HN 0.647 nan 8.250 nan 0.000 0.428 9 R N 1.191 121.694 120.500 0.004 0.000 2.740 9 R HA 0.636 4.990 4.340 0.024 0.000 0.282 9 R C -1.044 175.264 176.300 0.014 0.000 0.969 9 R CA -1.020 55.086 56.100 0.011 0.000 0.918 9 R CB 2.323 32.627 30.300 0.006 0.000 1.175 9 R HN 0.690 nan 8.270 nan 0.000 0.464 10 T N 0.285 114.850 114.554 0.018 0.000 2.868 10 T HA 0.477 4.841 4.350 0.024 0.000 0.306 10 T C -1.143 173.564 174.700 0.012 0.000 1.224 10 T CA -0.539 61.572 62.100 0.018 0.000 1.012 10 T CB 1.721 70.606 68.868 0.029 0.000 1.221 10 T HN 0.699 nan 8.240 nan 0.000 0.499 11 T N 1.329 115.887 114.554 0.007 0.000 2.912 11 T HA 0.812 5.176 4.350 0.024 0.000 0.288 11 T C -1.175 173.525 174.700 0.000 0.000 1.030 11 T CA -0.870 61.227 62.100 -0.006 0.000 1.020 11 T CB 1.620 70.480 68.868 -0.014 0.000 1.056 11 T HN 0.526 nan 8.240 nan 0.000 0.480 12 L N 1.545 122.761 121.223 -0.012 0.000 2.438 12 L HA 0.518 4.872 4.340 0.024 0.000 0.270 12 L C -1.169 175.682 176.870 -0.032 0.000 0.972 12 L CA -0.412 54.430 54.840 0.004 0.000 0.831 12 L CB 1.952 44.038 42.059 0.045 0.000 1.273 12 L HN 0.713 nan 8.230 nan 0.000 0.405 13 D N 2.516 122.900 120.400 -0.027 0.000 2.382 13 D HA 0.475 5.129 4.640 0.024 0.000 0.245 13 D C -0.312 175.937 176.300 -0.086 0.000 1.120 13 D CA 0.485 54.450 54.000 -0.059 0.000 0.890 13 D CB 1.455 42.228 40.800 -0.045 0.000 1.201 13 D HN 0.632 nan 8.370 nan 0.000 0.433 14 S N 0.704 116.277 115.700 -0.212 0.000 2.596 14 S HA 0.454 4.938 4.470 0.024 0.000 0.270 14 S C -2.522 171.785 174.600 -0.488 0.000 1.155 14 S CA -1.086 56.819 58.200 -0.492 0.000 0.827 14 S CB 1.990 64.700 63.200 -0.818 0.000 1.130 14 S HN -0.030 nan 8.310 nan 0.000 0.467 15 P HA 0.111 nan 4.420 nan 0.000 0.223 15 P C 0.639 177.591 177.300 -0.581 0.000 1.144 15 P CA 0.882 63.690 63.100 -0.488 0.000 0.783 15 P CB -0.049 31.395 31.700 -0.426 0.000 0.771 16 L N -2.281 118.586 121.223 -0.594 0.000 2.741 16 L HA 0.364 4.718 4.340 0.024 0.000 0.237 16 L C 1.090 177.856 176.870 -0.173 0.000 1.178 16 L CA -0.170 54.450 54.840 -0.368 0.000 0.973 16 L CB -0.630 41.333 42.059 -0.160 0.000 1.255 16 L HN 0.071 nan 8.230 nan 0.000 0.498 17 G N 0.348 109.025 108.800 -0.204 0.000 2.610 17 G HA2 -0.191 3.783 3.960 0.024 0.000 0.304 17 G HA3 -0.191 3.783 3.960 0.024 0.000 0.304 17 G C -0.567 174.254 174.900 -0.131 0.000 1.309 17 G CA -0.861 44.164 45.100 -0.125 0.000 0.906 17 G HN 0.057 nan 8.290 nan 0.000 0.521 18 K N -0.146 120.199 120.400 -0.091 0.000 2.368 18 K HA 0.427 4.761 4.320 0.024 0.000 0.282 18 K C 0.062 176.585 176.600 -0.128 0.000 1.035 18 K CA 0.028 56.259 56.287 -0.093 0.000 0.973 18 K CB 0.440 32.905 32.500 -0.058 0.000 0.957 18 K HN 0.381 nan 8.250 nan 0.000 0.474 19 L N 2.936 124.062 121.223 -0.161 0.000 2.313 19 L HA 0.314 4.668 4.340 0.024 0.000 0.283 19 L C 0.060 176.855 176.870 -0.125 0.000 1.013 19 L CA -0.528 54.170 54.840 -0.237 0.000 0.816 19 L CB 1.548 43.432 42.059 -0.293 0.000 1.236 19 L HN 0.602 nan 8.230 nan 0.000 0.419 20 E N 3.473 123.611 120.200 -0.103 0.000 2.134 20 E HA 0.448 4.813 4.350 0.024 0.000 0.278 20 E C -1.474 175.113 176.600 -0.022 0.000 0.959 20 E CA -0.803 55.573 56.400 -0.040 0.000 0.783 20 E CB 1.220 30.911 29.700 -0.015 0.000 1.095 20 E HN 0.339 nan 8.360 nan 0.000 0.399 21 L N 3.565 124.790 121.223 0.002 0.000 2.317 21 L HA 0.384 4.738 4.340 0.024 0.000 0.281 21 L C -0.364 176.532 176.870 0.045 0.000 1.024 21 L CA -0.242 54.617 54.840 0.031 0.000 0.810 21 L CB 1.769 43.853 42.059 0.042 0.000 1.240 21 L HN 0.555 nan 8.230 nan 0.000 0.427 22 S N 0.896 116.638 115.700 0.071 0.000 2.542 22 S HA 1.021 5.505 4.470 0.024 0.000 0.293 22 S C -0.399 174.259 174.600 0.097 0.000 1.089 22 S CA -0.398 57.838 58.200 0.060 0.000 0.961 22 S CB 2.174 65.403 63.200 0.047 0.000 1.062 22 S HN 0.942 nan 8.310 nan 0.000 0.483 23 G N -0.262 108.560 108.800 0.038 0.000 2.576 23 G HA2 0.588 4.562 3.960 0.024 0.000 0.290 23 G HA3 0.588 4.562 3.960 0.024 0.000 0.290 23 G C -0.548 174.352 174.900 -0.001 0.000 1.442 23 G CA -0.163 44.993 45.100 0.093 0.000 0.792 23 G HN 1.633 nan 8.290 nan 0.000 0.491 24 C N -0.868 118.476 119.300 0.073 0.000 2.857 24 C HA 0.823 5.297 4.460 0.024 0.000 0.397 24 C C 1.724 176.740 174.990 0.044 0.000 1.558 24 C CA 0.165 59.203 59.018 0.033 0.000 1.694 24 C CB 1.312 29.088 27.740 0.060 0.000 2.120 24 C HN 1.054 nan 8.230 nan 0.000 0.475 25 E N 0.175 120.379 120.200 0.006 0.000 2.338 25 E HA -0.188 4.176 4.350 0.024 0.000 0.197 25 E C 1.532 178.107 176.600 -0.040 0.000 1.007 25 E CA 1.309 57.703 56.400 -0.010 0.000 0.849 25 E CB -0.276 29.415 29.700 -0.015 0.000 0.774 25 E HN 0.803 nan 8.360 nan 0.000 0.506 26 Q N 0.497 120.237 119.800 -0.101 0.000 2.408 26 Q HA 0.239 4.594 4.340 0.024 0.000 0.205 26 Q C 0.349 176.298 176.000 -0.085 0.000 0.919 26 Q CA 0.449 56.125 55.803 -0.212 0.000 0.932 26 Q CB 1.207 29.563 28.738 -0.637 0.000 1.058 26 Q HN 0.348 nan 8.270 nan 0.000 0.517 27 G N 0.475 109.312 108.800 0.061 0.000 2.347 27 G HA2 0.156 4.130 3.960 0.024 0.000 0.303 27 G HA3 0.156 4.130 3.960 0.024 0.000 0.303 27 G C -2.034 173.010 174.900 0.240 0.000 1.481 27 G CA -1.142 44.040 45.100 0.136 0.000 0.914 27 G HN 0.028 nan 8.290 nan 0.000 0.638 28 L N 1.019 122.337 121.223 0.157 0.000 2.490 28 L HA 0.390 4.744 4.340 0.024 0.000 0.274 28 L C 1.330 178.366 176.870 0.277 0.000 1.201 28 L CA 0.481 55.432 54.840 0.185 0.000 0.869 28 L CB 0.128 42.235 42.059 0.080 0.000 1.123 28 L HN 0.751 nan 8.230 nan 0.000 0.484 29 H N 2.909 122.076 119.070 0.161 0.000 2.393 29 H HA 0.299 4.870 4.556 0.025 0.000 0.307 29 H C -0.225 175.249 175.328 0.244 0.000 1.038 29 H CA 0.359 56.546 56.048 0.231 0.000 1.351 29 H CB 0.834 30.702 29.762 0.177 0.000 1.464 29 H HN 0.621 nan 8.280 nan 0.000 0.575 30 E N 0.764 121.143 120.200 0.298 0.000 2.356 30 E HA 0.428 4.793 4.350 0.024 0.000 0.275 30 E C -1.245 175.433 176.600 0.130 0.000 0.904 30 E CA -0.437 56.085 56.400 0.203 0.000 0.757 30 E CB 3.315 33.136 29.700 0.202 0.000 1.232 30 E HN 0.094 nan 8.360 nan 0.000 0.442 31 I N 3.372 124.009 120.570 0.111 0.000 2.410 31 I HA 0.349 4.533 4.170 0.024 0.000 0.286 31 I C -0.742 175.421 176.117 0.077 0.000 1.009 31 I CA -0.652 60.679 61.300 0.052 0.000 1.111 31 I CB 0.986 39.016 38.000 0.049 0.000 1.262 31 I HN 0.261 nan 8.210 nan 0.000 0.443 32 I N 6.126 126.698 120.570 0.004 0.000 2.433 32 I HA 0.343 4.527 4.170 0.024 0.000 0.292 32 I C -0.493 175.609 176.117 -0.024 0.000 1.001 32 I CA -0.525 60.829 61.300 0.090 0.000 1.119 32 I CB 1.589 39.634 38.000 0.075 0.000 1.289 32 I HN 0.364 nan 8.210 nan 0.000 0.438 33 F N 5.875 125.839 119.950 0.024 0.000 2.375 33 F HA 0.281 4.822 4.527 0.023 0.000 0.362 33 F C 1.323 177.123 175.800 0.000 0.000 1.129 33 F CA -0.438 57.570 58.000 0.013 0.000 1.154 33 F CB 0.707 39.716 39.000 0.016 0.000 1.205 33 F HN 0.348 nan 8.300 nan 0.000 0.513 34 L N 3.096 124.364 121.223 0.075 0.000 2.313 34 L HA 0.212 4.566 4.340 0.024 0.000 0.214 34 L C 1.429 178.327 176.870 0.046 0.000 1.119 34 L CA 0.569 55.437 54.840 0.046 0.000 0.809 34 L CB -0.940 41.123 42.059 0.006 0.000 0.933 34 L HN 0.892 nan 8.230 nan 0.000 0.449 55 G N 1.221 110.056 108.800 0.058 0.000 3.434 55 G HA2 0.783 4.757 3.960 0.024 0.000 0.197 55 G HA3 0.783 4.757 3.960 0.024 0.000 0.197 55 G C -0.745 174.184 174.900 0.048 0.000 1.559 55 G CA -0.111 45.016 45.100 0.046 0.000 0.852 55 G HN 0.225 nan 8.290 nan 0.000 0.682 56 P HA 0.132 nan 4.420 nan 0.000 0.245 56 P C 0.365 177.684 177.300 0.031 0.000 1.199 56 P CA 0.278 63.396 63.100 0.030 0.000 0.807 56 P CB 0.168 31.879 31.700 0.018 0.000 1.002 57 E N 1.346 121.567 120.200 0.034 0.000 2.390 57 E HA 0.086 4.450 4.350 0.024 0.000 0.261 57 E C -1.699 174.927 176.600 0.044 0.000 1.076 57 E CA -1.601 54.818 56.400 0.032 0.000 0.905 57 E CB 0.554 30.272 29.700 0.030 0.000 0.984 57 E HN -0.096 nan 8.360 nan 0.000 0.427 58 P HA -0.176 nan 4.420 nan 0.000 0.216 58 P C 1.295 178.634 177.300 0.064 0.000 1.150 58 P CA 0.732 63.861 63.100 0.047 0.000 0.837 58 P CB 0.065 31.795 31.700 0.049 0.000 0.786 59 L N -1.803 119.459 121.223 0.066 0.000 2.083 59 L HA -0.127 4.228 4.340 0.024 0.000 0.209 59 L C 2.096 179.014 176.870 0.081 0.000 1.083 59 L CA 1.990 56.873 54.840 0.071 0.000 0.752 59 L CB -0.916 41.178 42.059 0.059 0.000 0.899 59 L HN -0.109 nan 8.230 nan 0.000 0.433 60 M N -1.286 118.361 119.600 0.078 0.000 2.200 60 M HA -0.135 4.359 4.480 0.024 0.000 0.265 60 M C 2.210 178.587 176.300 0.129 0.000 1.066 60 M CA 1.392 56.747 55.300 0.093 0.000 1.127 60 M CB -1.224 31.422 32.600 0.076 0.000 1.379 60 M HN 0.369 nan 8.290 nan 0.000 0.420 61 Q N -0.179 119.697 119.800 0.127 0.000 2.084 61 Q HA -0.077 4.277 4.340 0.024 0.000 0.202 61 Q C 2.226 178.359 176.000 0.222 0.000 0.978 61 Q CA 1.678 57.586 55.803 0.174 0.000 0.844 61 Q CB -0.282 28.534 28.738 0.129 0.000 0.898 61 Q HN 0.563 nan 8.270 nan 0.000 0.426 62 A N 0.621 123.536 122.820 0.159 0.000 1.902 62 A HA -0.182 4.152 4.320 0.024 0.000 0.217 62 A C 2.252 179.972 177.584 0.228 0.000 1.181 62 A CA 1.912 54.050 52.037 0.168 0.000 0.623 62 A CB -0.872 18.184 19.000 0.094 0.000 0.818 62 A HN 0.324 nan 8.150 nan 0.000 0.443 63 T N 0.319 114.979 114.554 0.177 0.000 2.746 63 T HA 0.004 4.368 4.350 0.024 0.000 0.267 63 T C 2.218 177.029 174.700 0.185 0.000 1.039 63 T CA 1.546 63.745 62.100 0.164 0.000 1.142 63 T CB -0.448 68.491 68.868 0.119 0.000 0.866 63 T HN 0.591 nan 8.240 nan 0.000 0.444 64 A N 0.308 123.254 122.820 0.210 0.000 1.902 64 A HA -0.083 4.251 4.320 0.024 0.000 0.217 64 A C 2.060 179.693 177.584 0.082 0.000 1.181 64 A CA 1.359 53.526 52.037 0.217 0.000 0.623 64 A CB -1.130 18.085 19.000 0.357 0.000 0.818 64 A HN 0.689 nan 8.150 nan 0.000 0.443 65 W N 0.506 121.833 121.300 0.045 0.000 2.354 65 W HA -0.154 4.522 4.660 0.025 0.000 0.315 65 W C 1.843 178.322 176.519 -0.067 0.000 1.206 65 W CA 1.975 59.297 57.345 -0.039 0.000 1.290 65 W CB -0.241 29.262 29.460 0.071 0.000 1.152 65 W HN 0.252 nan 8.180 nan 0.000 0.489 66 L N 0.436 121.879 121.223 0.367 0.000 2.093 66 L HA -0.233 4.121 4.340 0.024 0.000 0.208 66 L C 2.271 179.245 176.870 0.173 0.000 1.085 66 L CA 1.756 56.765 54.840 0.283 0.000 0.755 66 L CB -1.085 41.187 42.059 0.355 0.000 0.904 66 L HN 0.124 nan 8.230 nan 0.000 0.435 67 N N 0.288 119.074 118.700 0.144 0.000 2.120 67 N HA -0.190 4.564 4.740 0.024 0.000 0.188 67 N C 1.809 177.326 175.510 0.011 0.000 1.024 67 N CA 1.545 54.716 53.050 0.201 0.000 0.852 67 N CB -0.045 38.542 38.487 0.166 0.000 1.003 67 N HN 0.278 nan 8.380 nan 0.000 0.424 68 A N -0.660 121.934 122.820 -0.377 0.000 1.933 68 A HA -0.157 4.177 4.320 0.024 0.000 0.218 68 A C 2.157 179.444 177.584 -0.496 0.000 1.175 68 A CA 1.373 53.028 52.037 -0.637 0.000 0.628 68 A CB -1.284 16.769 19.000 -1.578 0.000 0.814 68 A HN 0.603 nan 8.150 nan 0.000 0.444 69 Y N -0.516 119.366 120.300 -0.696 0.000 2.114 69 Y HA -0.265 4.299 4.550 0.024 0.000 0.282 69 Y C 1.860 177.568 175.900 -0.321 0.000 1.165 69 Y CA 2.274 59.996 58.100 -0.631 0.000 1.148 69 Y CB -0.387 37.560 38.460 -0.855 0.000 0.972 69 Y HN 0.280 nan 8.280 nan 0.000 0.504 70 F N -1.418 118.430 119.950 -0.171 0.000 2.270 70 F HA -0.082 4.460 4.527 0.024 0.000 0.295 70 F C 2.229 177.781 175.800 -0.413 0.000 1.087 70 F CA 1.599 59.359 58.000 -0.399 0.000 1.365 70 F CB -0.389 38.217 39.000 -0.658 0.000 1.056 70 F HN 0.177 nan 8.300 nan 0.000 0.506 71 H N -1.925 117.232 119.070 0.146 0.000 2.874 71 H HA 0.248 4.818 4.556 0.024 0.000 0.264 71 H C 0.538 175.865 175.328 -0.002 0.000 1.007 71 H CA 0.359 56.457 56.048 0.083 0.000 1.207 71 H CB 0.470 30.275 29.762 0.072 0.000 1.487 71 H HN 0.286 nan 8.280 nan 0.000 0.505 72 Q N 1.235 121.028 119.800 -0.013 0.000 2.632 72 Q HA 0.149 4.504 4.340 0.024 0.000 0.352 72 Q C -2.145 173.732 176.000 -0.204 0.000 0.821 72 Q CA -1.514 54.247 55.803 -0.070 0.000 1.060 72 Q CB 1.160 29.884 28.738 -0.024 0.000 1.429 72 Q HN 0.071 nan 8.270 nan 0.000 0.391 73 P HA -0.218 nan 4.420 nan 0.000 0.219 73 P C 0.960 177.906 177.300 -0.589 0.000 1.146 73 P CA 1.138 63.926 63.100 -0.519 0.000 0.808 73 P CB 0.221 31.594 31.700 -0.545 0.000 0.779 74 E N 0.911 120.892 120.200 -0.365 0.000 2.265 74 E HA -0.132 4.232 4.350 0.024 0.000 0.196 74 E C 1.496 177.978 176.600 -0.196 0.000 0.996 74 E CA 1.490 57.721 56.400 -0.282 0.000 0.832 74 E CB -0.931 28.669 29.700 -0.166 0.000 0.756 74 E HN 0.218 nan 8.360 nan 0.000 0.491 75 A N 0.570 123.311 122.820 -0.131 0.000 2.345 75 A HA 0.239 4.573 4.320 0.024 0.000 0.225 75 A C 1.840 179.467 177.584 0.073 0.000 1.243 75 A CA -0.175 51.872 52.037 0.017 0.000 0.875 75 A CB -0.345 18.760 19.000 0.175 0.000 0.929 75 A HN 0.188 nan 8.150 nan 0.000 0.502 76 I N 0.648 121.129 120.570 -0.148 0.000 2.335 76 I HA -0.233 3.952 4.170 0.024 0.000 0.251 76 I C 1.877 178.036 176.117 0.070 0.000 1.129 76 I CA 1.757 62.946 61.300 -0.186 0.000 1.402 76 I CB -0.143 37.622 38.000 -0.391 0.000 1.069 76 I HN 0.467 nan 8.210 nan 0.000 0.424 77 E N -0.141 120.099 120.200 0.067 0.000 2.338 77 E HA -0.204 4.160 4.350 0.024 0.000 0.197 77 E C 1.839 178.520 176.600 0.136 0.000 1.007 77 E CA 0.874 57.349 56.400 0.125 0.000 0.849 77 E CB -0.054 29.683 29.700 0.062 0.000 0.774 77 E HN 0.630 nan 8.360 nan 0.000 0.506 78 E N -0.199 120.080 120.200 0.132 0.000 2.285 78 E HA -0.043 4.321 4.350 0.024 0.000 0.194 78 E C -0.196 176.389 176.600 -0.024 0.000 0.997 78 E CA 0.174 56.586 56.400 0.021 0.000 0.845 78 E CB 0.129 29.784 29.700 -0.076 0.000 0.782 78 E HN 0.086 nan 8.360 nan 0.000 0.491 79 F N 1.757 121.747 119.950 0.066 0.000 2.438 79 F HA 0.208 4.749 4.527 0.023 0.000 0.356 79 F C -1.930 174.020 175.800 0.249 0.000 1.099 79 F CA -2.954 55.129 58.000 0.138 0.000 1.185 79 F CB 0.385 39.443 39.000 0.097 0.000 1.115 79 F HN -0.209 nan 8.300 nan 0.000 0.526 80 P HA 0.033 nan 4.420 nan 0.000 0.265 80 P C -0.626 176.819 177.300 0.242 0.000 1.193 80 P CA -0.081 63.139 63.100 0.200 0.000 0.765 80 P CB 0.496 32.264 31.700 0.113 0.000 0.823 81 V N 6.537 126.509 119.914 0.097 0.000 2.488 81 V HA 0.177 4.311 4.120 0.024 0.000 0.277 81 V C -1.500 174.543 176.094 -0.085 0.000 1.046 81 V CA -1.253 60.989 62.300 -0.096 0.000 0.986 81 V CB 0.378 32.094 31.823 -0.179 0.000 0.989 81 V HN 0.622 nan 8.190 nan 0.000 0.475 82 P HA 0.237 nan 4.420 nan 0.000 0.272 82 P C -0.358 176.884 177.300 -0.097 0.000 1.223 82 P CA -0.250 62.814 63.100 -0.059 0.000 0.784 82 P CB 0.727 32.408 31.700 -0.033 0.000 0.923 83 A N 3.094 125.878 122.820 -0.059 0.000 2.483 83 A HA 0.292 4.627 4.320 0.024 0.000 0.238 83 A C 0.170 177.720 177.584 -0.056 0.000 1.070 83 A CA -0.017 51.983 52.037 -0.062 0.000 0.770 83 A CB -0.520 18.465 19.000 -0.024 0.000 1.008 83 A HN 0.534 nan 8.150 nan 0.000 0.497 84 L N 1.868 123.034 121.223 -0.095 0.000 2.322 84 L HA 0.405 4.759 4.340 0.024 0.000 0.281 84 L C 0.762 177.689 176.870 0.095 0.000 1.014 84 L CA -0.297 54.464 54.840 -0.132 0.000 0.815 84 L CB 1.600 43.275 42.059 -0.640 0.000 1.247 84 L HN 0.987 nan 8.230 nan 0.000 0.421 85 H N 1.811 120.879 119.070 -0.003 0.000 3.052 85 H HA 0.083 4.653 4.556 0.022 0.000 0.257 85 H C 0.107 175.163 175.328 -0.452 0.000 1.193 85 H CA -0.417 55.587 56.048 -0.073 0.000 1.072 85 H CB 0.746 30.523 29.762 0.023 0.000 1.685 85 H HN 0.623 nan 8.280 nan 0.000 0.630 86 H N 2.458 121.285 119.070 -0.405 0.000 3.016 86 H HA -0.029 4.541 4.556 0.022 0.000 0.345 86 H C -1.736 173.408 175.328 -0.306 0.000 1.066 86 H CA -0.712 55.097 56.048 -0.399 0.000 1.390 86 H CB 1.488 31.230 29.762 -0.034 0.000 1.344 86 H HN 0.171 nan 8.280 nan 0.000 0.605 87 P HA -0.189 nan 4.420 nan 0.000 0.218 87 P C 1.657 178.865 177.300 -0.153 0.000 1.146 87 P CA 0.825 63.733 63.100 -0.319 0.000 0.813 87 P CB 0.147 31.641 31.700 -0.343 0.000 0.778 88 V N -1.805 118.106 119.914 -0.006 0.000 2.720 88 V HA -0.182 3.952 4.120 0.024 0.000 0.256 88 V C 1.417 177.169 176.094 -0.571 0.000 1.082 88 V CA 1.656 63.751 62.300 -0.343 0.000 1.101 88 V CB -1.047 30.458 31.823 -0.530 0.000 0.693 88 V HN -0.026 nan 8.190 nan 0.000 0.479 89 F N -0.535 119.356 119.950 -0.098 0.000 2.765 89 F HA 0.201 4.740 4.527 0.020 0.000 0.302 89 F C 2.200 177.954 175.800 -0.077 0.000 1.111 89 F CA 0.246 58.169 58.000 -0.128 0.000 1.359 89 F CB -0.172 38.862 39.000 0.058 0.000 1.097 89 F HN 0.198 nan 8.300 nan 0.000 0.577 90 Q N -0.466 119.335 119.800 0.002 0.000 2.398 90 Q HA 0.059 4.413 4.340 0.024 0.000 0.204 90 Q C 0.198 176.197 176.000 -0.002 0.000 0.932 90 Q CA 0.569 56.379 55.803 0.011 0.000 0.916 90 Q CB 0.364 29.050 28.738 -0.086 0.000 1.024 90 Q HN 0.228 nan 8.270 nan 0.000 0.504 91 Q N 0.071 119.829 119.800 -0.070 0.000 2.389 91 Q HA 0.251 4.605 4.340 0.024 0.000 0.277 91 Q C -0.937 174.987 176.000 -0.127 0.000 1.082 91 Q CA -0.516 55.245 55.803 -0.069 0.000 0.810 91 Q CB 1.797 30.497 28.738 -0.064 0.000 1.374 91 Q HN -0.032 nan 8.270 nan 0.000 0.422 92 E N 1.533 121.682 120.200 -0.086 0.000 2.360 92 E HA 0.328 4.692 4.350 0.024 0.000 0.269 92 E C -0.653 175.886 176.600 -0.101 0.000 1.022 92 E CA 0.331 56.665 56.400 -0.109 0.000 0.887 92 E CB 0.663 30.345 29.700 -0.031 0.000 0.990 92 E HN 0.718 nan 8.360 nan 0.000 0.426 93 S N 2.444 118.065 115.700 -0.131 0.000 2.587 93 S HA 0.233 4.717 4.470 0.024 0.000 0.269 93 S C 0.317 174.898 174.600 -0.032 0.000 1.154 93 S CA -0.780 57.382 58.200 -0.064 0.000 0.824 93 S CB 0.167 63.311 63.200 -0.093 0.000 1.118 93 S HN 0.380 nan 8.310 nan 0.000 0.462 94 F N 2.056 121.950 119.950 -0.094 0.000 2.171 94 F HA 0.008 4.545 4.527 0.017 0.000 0.300 94 F C 2.332 178.076 175.800 -0.092 0.000 1.090 94 F CA 2.487 60.445 58.000 -0.071 0.000 1.293 94 F CB -0.869 38.103 39.000 -0.046 0.000 1.013 94 F HN 0.744 nan 8.300 nan 0.000 0.486 95 T N 0.549 115.027 114.554 -0.127 0.000 2.684 95 T HA -0.255 4.109 4.350 0.024 0.000 0.267 95 T C 2.108 176.596 174.700 -0.353 0.000 1.036 95 T CA 1.772 63.722 62.100 -0.250 0.000 1.148 95 T CB -0.381 68.386 68.868 -0.168 0.000 0.863 95 T HN 0.272 nan 8.240 nan 0.000 0.436 96 R N 0.530 120.798 120.500 -0.388 0.000 2.081 96 R HA -0.100 4.254 4.340 0.024 0.000 0.235 96 R C 2.574 178.589 176.300 -0.476 0.000 1.131 96 R CA 1.149 56.915 56.100 -0.557 0.000 0.960 96 R CB -0.095 29.782 30.300 -0.704 0.000 0.856 96 R HN 0.302 nan 8.270 nan 0.000 0.436 97 Q N -0.007 119.586 119.800 -0.345 0.000 2.084 97 Q HA -0.122 4.232 4.340 0.024 0.000 0.202 97 Q C 2.213 178.100 176.000 -0.188 0.000 0.978 97 Q CA 1.430 57.124 55.803 -0.182 0.000 0.844 97 Q CB -0.213 28.443 28.738 -0.136 0.000 0.898 97 Q HN 0.257 nan 8.270 nan 0.000 0.426 98 V N 1.268 120.942 119.914 -0.400 0.000 2.287 98 V HA -0.266 3.868 4.120 0.024 0.000 0.248 98 V C 2.439 178.473 176.094 -0.100 0.000 1.053 98 V CA 1.570 63.680 62.300 -0.316 0.000 1.027 98 V CB -0.608 30.960 31.823 -0.425 0.000 0.646 98 V HN 0.261 nan 8.190 nan 0.000 0.447 99 L N -2.040 119.142 121.223 -0.068 0.000 2.072 99 L HA -0.136 4.218 4.340 0.024 0.000 0.205 99 L C 2.519 179.542 176.870 0.255 0.000 1.079 99 L CA 1.498 56.394 54.840 0.094 0.000 0.752 99 L CB -0.585 41.555 42.059 0.135 0.000 0.906 99 L HN 0.383 nan 8.230 nan 0.000 0.436 100 W N 0.867 122.210 121.300 0.072 0.000 2.358 100 W HA -0.123 4.544 4.660 0.012 0.000 0.303 100 W C 2.630 179.144 176.519 -0.008 0.000 1.208 100 W CA 0.629 57.994 57.345 0.033 0.000 1.274 100 W CB -0.544 28.940 29.460 0.041 0.000 1.138 100 W HN 0.013 nan 8.180 nan 0.000 0.515 101 K N -0.051 120.478 120.400 0.215 0.000 2.097 101 K HA -0.143 4.191 4.320 0.024 0.000 0.205 101 K C 1.934 178.574 176.600 0.067 0.000 1.050 101 K CA 0.837 57.189 56.287 0.108 0.000 0.938 101 K CB -1.159 31.380 32.500 0.065 0.000 0.718 101 K HN 0.144 nan 8.250 nan 0.000 0.442 102 L N 1.533 122.790 121.223 0.058 0.000 2.012 102 L HA -0.167 4.187 4.340 0.024 0.000 0.210 102 L C 2.218 179.108 176.870 0.034 0.000 1.073 102 L CA 1.398 56.257 54.840 0.031 0.000 0.748 102 L CB -0.856 41.215 42.059 0.021 0.000 0.891 102 L HN 0.079 nan 8.230 nan 0.000 0.431 103 L N -0.071 121.184 121.223 0.053 0.000 2.012 103 L HA -0.243 4.111 4.340 0.024 0.000 0.210 103 L C 2.564 179.441 176.870 0.012 0.000 1.073 103 L CA 2.295 57.147 54.840 0.020 0.000 0.748 103 L CB -0.848 41.215 42.059 0.007 0.000 0.891 103 L HN 0.413 nan 8.230 nan 0.000 0.431 104 K N -1.711 118.697 120.400 0.014 0.000 2.155 104 K HA -0.044 4.291 4.320 0.024 0.000 0.203 104 K C 1.613 178.226 176.600 0.022 0.000 1.052 104 K CA 1.359 57.646 56.287 -0.001 0.000 0.948 104 K CB 0.174 32.661 32.500 -0.021 0.000 0.728 104 K HN 0.321 nan 8.250 nan 0.000 0.448 105 V N 0.125 120.056 119.914 0.030 0.000 2.922 105 V HA 0.052 4.186 4.120 0.024 0.000 0.242 105 V C 0.332 176.448 176.094 0.036 0.000 1.094 105 V CA 0.164 62.483 62.300 0.031 0.000 1.106 105 V CB 1.327 33.167 31.823 0.029 0.000 0.799 105 V HN -0.071 nan 8.190 nan 0.000 0.474 106 V N 3.287 123.218 119.914 0.029 0.000 2.334 106 V HA 0.338 4.472 4.120 0.024 0.000 0.267 106 V C 0.166 176.289 176.094 0.048 0.000 1.040 106 V CA -0.672 61.639 62.300 0.018 0.000 0.866 106 V CB 0.617 32.424 31.823 -0.028 0.000 1.019 106 V HN 0.263 nan 8.190 nan 0.000 0.468 107 K N 2.715 123.163 120.400 0.080 0.000 2.109 107 K HA 0.407 4.741 4.320 0.024 0.000 0.243 107 K C -0.133 176.587 176.600 0.200 0.000 1.006 107 K CA -0.939 55.439 56.287 0.153 0.000 0.917 107 K CB 1.061 33.648 32.500 0.144 0.000 1.081 107 K HN 0.449 nan 8.250 nan 0.000 0.468 108 F N 0.962 120.983 119.950 0.118 0.000 2.604 108 F HA 0.063 4.604 4.527 0.023 0.000 0.393 108 F C 1.349 177.188 175.800 0.065 0.000 1.043 108 F CA 2.010 60.081 58.000 0.117 0.000 1.227 108 F CB -0.206 38.848 39.000 0.090 0.000 1.016 108 F HN 0.836 nan 8.300 nan 0.000 0.556 109 G N 3.464 112.236 108.800 -0.047 0.000 2.176 109 G HA2 -0.251 3.723 3.960 0.024 0.000 0.253 109 G HA3 -0.251 3.723 3.960 0.024 0.000 0.253 109 G C -0.014 174.977 174.900 0.152 0.000 0.979 109 G CA 0.185 45.313 45.100 0.047 0.000 0.641 109 G HN 0.656 nan 8.290 nan 0.000 0.530 110 E N -0.657 119.593 120.200 0.083 0.000 2.235 110 E HA 0.693 5.057 4.350 0.024 0.000 0.265 110 E C 0.220 176.763 176.600 -0.095 0.000 0.940 110 E CA -0.507 55.936 56.400 0.071 0.000 0.819 110 E CB 2.723 32.453 29.700 0.049 0.000 1.206 110 E HN 0.754 nan 8.360 nan 0.000 0.409 111 V N -1.050 118.788 119.914 -0.127 0.000 3.126 111 V HA 0.754 4.888 4.120 0.024 0.000 0.314 111 V C -0.637 175.383 176.094 -0.122 0.000 1.138 111 V CA -0.852 61.308 62.300 -0.233 0.000 1.034 111 V CB 1.849 33.430 31.823 -0.404 0.000 1.075 111 V HN 0.738 nan 8.190 nan 0.000 0.442 112 I N 1.448 121.923 120.570 -0.159 0.000 2.802 112 I HA 0.651 4.835 4.170 0.024 0.000 0.298 112 I C 0.209 176.201 176.117 -0.207 0.000 1.176 112 I CA -0.312 60.925 61.300 -0.104 0.000 1.025 112 I CB 2.544 40.516 38.000 -0.047 0.000 1.243 112 I HN 1.136 nan 8.210 nan 0.000 0.424 113 S N 4.336 119.911 115.700 -0.208 0.000 2.603 113 S HA 0.224 4.708 4.470 0.024 0.000 0.268 113 S C 0.790 175.253 174.600 -0.228 0.000 1.317 113 S CA -0.173 57.848 58.200 -0.299 0.000 1.012 113 S CB 0.709 63.689 63.200 -0.366 0.000 0.926 113 S HN 0.593 nan 8.310 nan 0.000 0.539 114 Y N 1.560 121.831 120.300 -0.049 0.000 2.151 114 Y HA -0.197 4.367 4.550 0.022 0.000 0.284 114 Y C 3.176 179.090 175.900 0.022 0.000 1.166 114 Y CA 1.775 59.873 58.100 -0.004 0.000 1.163 114 Y CB -1.159 37.303 38.460 0.003 0.000 0.974 114 Y HN 0.890 nan 8.280 nan 0.000 0.511 115 S N -1.066 114.715 115.700 0.134 0.000 2.368 115 S HA -0.218 4.266 4.470 0.024 0.000 0.224 115 S C 1.616 176.338 174.600 0.204 0.000 1.029 115 S CA 1.586 59.864 58.200 0.131 0.000 0.988 115 S CB -1.017 62.230 63.200 0.077 0.000 0.838 115 S HN 0.655 nan 8.310 nan 0.000 0.462 116 H N 0.332 119.435 119.070 0.055 0.000 2.428 116 H HA 0.112 4.683 4.556 0.024 0.000 0.296 116 H C 2.142 177.497 175.328 0.046 0.000 1.062 116 H CA 0.905 56.977 56.048 0.041 0.000 1.350 116 H CB -0.072 29.700 29.762 0.016 0.000 1.403 116 H HN 0.282 nan 8.280 nan 0.000 0.533 117 L N 1.221 122.539 121.223 0.158 0.000 2.093 117 L HA -0.068 4.286 4.340 0.024 0.000 0.208 117 L C 2.475 179.423 176.870 0.130 0.000 1.085 117 L CA 1.566 56.467 54.840 0.102 0.000 0.755 117 L CB -0.805 41.286 42.059 0.054 0.000 0.904 117 L HN 0.181 nan 8.230 nan 0.000 0.435 118 A N -0.234 122.702 122.820 0.193 0.000 1.892 118 A HA -0.207 4.127 4.320 0.024 0.000 0.218 118 A C 2.480 180.221 177.584 0.261 0.000 1.188 118 A CA 2.260 54.471 52.037 0.290 0.000 0.631 118 A CB -1.289 17.869 19.000 0.263 0.000 0.822 118 A HN 0.588 nan 8.150 nan 0.000 0.447 119 A N -0.457 122.474 122.820 0.184 0.000 1.877 119 A HA -0.053 4.281 4.320 0.024 0.000 0.216 119 A C 2.185 179.840 177.584 0.118 0.000 1.186 119 A CA 1.490 53.608 52.037 0.136 0.000 0.620 119 A CB -0.660 18.399 19.000 0.097 0.000 0.822 119 A HN 0.483 nan 8.150 nan 0.000 0.443 120 L N -0.912 120.372 121.223 0.102 0.000 2.081 120 L HA -0.242 4.112 4.340 0.024 0.000 0.212 120 L C 2.790 179.710 176.870 0.082 0.000 1.080 120 L CA 1.242 56.127 54.840 0.075 0.000 0.754 120 L CB -0.388 41.707 42.059 0.059 0.000 0.893 120 L HN 0.469 nan 8.230 nan 0.000 0.433 121 A N -1.101 121.775 122.820 0.094 0.000 2.251 121 A HA 0.306 4.640 4.320 0.024 0.000 0.209 121 A C 1.586 179.316 177.584 0.243 0.000 1.187 121 A CA 0.768 52.835 52.037 0.050 0.000 0.823 121 A CB -0.178 18.655 19.000 -0.278 0.000 0.846 121 A HN 0.554 nan 8.150 nan 0.000 0.486 122 G N -0.972 107.979 108.800 0.253 0.000 2.148 122 G HA2 -0.193 3.782 3.960 0.024 0.000 0.203 122 G HA3 -0.193 3.782 3.960 0.024 0.000 0.203 122 G C -0.181 174.831 174.900 0.188 0.000 0.993 122 G CA 0.161 45.388 45.100 0.212 0.000 0.661 122 G HN 0.632 nan 8.290 nan 0.000 0.518 123 N N 0.264 119.104 118.700 0.234 0.000 2.707 123 N HA 0.454 5.208 4.740 0.024 0.000 0.249 123 N C -1.378 174.173 175.510 0.069 0.000 1.299 123 N CA -1.621 51.448 53.050 0.031 0.000 0.769 123 N CB 1.588 39.874 38.487 -0.334 0.000 1.236 123 N HN -0.047 nan 8.380 nan 0.000 0.524 124 P HA -0.100 nan 4.420 nan 0.000 0.217 124 P C 0.826 178.163 177.300 0.062 0.000 1.148 124 P CA 1.141 64.288 63.100 0.078 0.000 0.828 124 P CB 0.348 32.082 31.700 0.056 0.000 0.783 125 A N -0.663 122.169 122.820 0.019 0.000 2.167 125 A HA 0.241 4.575 4.320 0.024 0.000 0.214 125 A C 1.681 179.272 177.584 0.011 0.000 1.151 125 A CA 0.879 52.922 52.037 0.010 0.000 0.735 125 A CB -0.894 18.097 19.000 -0.014 0.000 0.802 125 A HN 0.185 nan 8.150 nan 0.000 0.467 126 A N -0.167 122.662 122.820 0.014 0.000 3.258 126 A HA 0.426 4.760 4.320 0.024 0.000 0.275 126 A C 1.289 178.921 177.584 0.081 0.000 1.452 126 A CA 0.369 52.401 52.037 -0.009 0.000 1.120 126 A CB -0.932 17.973 19.000 -0.159 0.000 1.107 126 A HN 0.243 nan 8.150 nan 0.000 0.651 127 T N 0.502 115.099 114.554 0.071 0.000 2.708 127 T HA -0.157 4.207 4.350 0.024 0.000 0.266 127 T C 2.347 177.060 174.700 0.021 0.000 1.037 127 T CA 1.925 64.075 62.100 0.082 0.000 1.146 127 T CB -0.130 68.775 68.868 0.063 0.000 0.865 127 T HN 0.711 nan 8.240 nan 0.000 0.435 128 A N 1.451 124.264 122.820 -0.012 0.000 1.902 128 A HA 0.139 4.473 4.320 0.024 0.000 0.217 128 A C 2.650 180.227 177.584 -0.012 0.000 1.181 128 A CA 1.868 53.879 52.037 -0.043 0.000 0.623 128 A CB -1.121 17.854 19.000 -0.042 0.000 0.818 128 A HN 0.511 nan 8.150 nan 0.000 0.443 129 A N -0.650 122.187 122.820 0.029 0.000 1.933 129 A HA 0.008 4.342 4.320 0.024 0.000 0.218 129 A C 2.212 179.911 177.584 0.191 0.000 1.175 129 A CA 1.743 53.835 52.037 0.092 0.000 0.628 129 A CB -0.841 18.194 19.000 0.058 0.000 0.814 129 A HN 0.379 nan 8.150 nan 0.000 0.444 130 V N 0.069 120.116 119.914 0.222 0.000 2.343 130 V HA -0.273 3.861 4.120 0.024 0.000 0.247 130 V C 2.441 178.586 176.094 0.085 0.000 1.051 130 V CA 2.350 64.763 62.300 0.189 0.000 1.036 130 V CB -0.634 31.327 31.823 0.229 0.000 0.654 130 V HN 0.561 nan 8.190 nan 0.000 0.451 131 K N -0.299 120.089 120.400 -0.019 0.000 2.057 131 K HA -0.165 4.169 4.320 0.024 0.000 0.207 131 K C 2.214 178.777 176.600 -0.063 0.000 1.049 131 K CA 1.945 58.151 56.287 -0.135 0.000 0.931 131 K CB -0.481 31.830 32.500 -0.316 0.000 0.714 131 K HN 0.451 nan 8.250 nan 0.000 0.440 132 T N 1.034 115.565 114.554 -0.039 0.000 2.746 132 T HA -0.140 4.224 4.350 0.024 0.000 0.267 132 T C 1.993 176.676 174.700 -0.028 0.000 1.039 132 T CA 1.329 63.410 62.100 -0.032 0.000 1.142 132 T CB -0.271 68.585 68.868 -0.019 0.000 0.866 132 T HN 0.335 nan 8.240 nan 0.000 0.444 133 A N 1.435 124.252 122.820 -0.004 0.000 1.883 133 A HA -0.038 4.296 4.320 0.024 0.000 0.217 133 A C 2.300 179.848 177.584 -0.061 0.000 1.186 133 A CA 1.331 53.342 52.037 -0.044 0.000 0.624 133 A CB -0.932 18.031 19.000 -0.061 0.000 0.822 133 A HN 0.487 nan 8.150 nan 0.000 0.444 134 L N 0.490 121.702 121.223 -0.018 0.000 2.083 134 L HA -0.187 4.167 4.340 0.024 0.000 0.209 134 L C 2.963 179.811 176.870 -0.037 0.000 1.083 134 L CA 1.541 56.381 54.840 0.001 0.000 0.752 134 L CB -0.555 41.558 42.059 0.089 0.000 0.899 134 L HN 0.637 nan 8.230 nan 0.000 0.433 135 S N -0.200 115.468 115.700 -0.053 0.000 2.442 135 S HA -0.106 4.378 4.470 0.024 0.000 0.236 135 S C 1.810 176.355 174.600 -0.092 0.000 1.007 135 S CA 0.978 59.129 58.200 -0.081 0.000 0.965 135 S CB -0.634 62.521 63.200 -0.075 0.000 0.773 135 S HN 0.433 nan 8.310 nan 0.000 0.504 136 G N 1.253 109.994 108.800 -0.098 0.000 3.141 136 G HA2 0.084 4.058 3.960 0.024 0.000 0.218 136 G HA3 0.084 4.058 3.960 0.024 0.000 0.218 136 G C 0.304 175.094 174.900 -0.183 0.000 1.170 136 G CA -0.479 44.541 45.100 -0.133 0.000 0.769 136 G HN 0.518 nan 8.290 nan 0.000 0.546 137 N N 1.743 120.365 118.700 -0.130 0.000 2.434 137 N HA 0.098 4.852 4.740 0.024 0.000 0.268 137 N C -0.964 174.487 175.510 -0.098 0.000 1.256 137 N CA -1.749 51.242 53.050 -0.100 0.000 0.914 137 N CB 1.643 40.121 38.487 -0.015 0.000 1.088 137 N HN 0.012 nan 8.380 nan 0.000 0.478 138 P HA 0.008 nan 4.420 nan 0.000 0.245 138 P C -0.188 177.147 177.300 0.058 0.000 1.206 138 P CA 0.462 63.493 63.100 -0.116 0.000 0.781 138 P CB 0.254 31.726 31.700 -0.380 0.000 0.994 139 V N -3.378 116.596 119.914 0.100 0.000 2.405 139 V HA 0.454 4.588 4.120 0.024 0.000 0.253 139 V C -3.083 173.088 176.094 0.128 0.000 0.963 139 V CA -2.939 59.431 62.300 0.116 0.000 1.003 139 V CB 0.519 32.390 31.823 0.080 0.000 1.251 139 V HN -0.184 nan 8.190 nan 0.000 0.520 140 P HA 0.386 nan 4.420 nan 0.000 0.270 140 P C 1.245 178.711 177.300 0.277 0.000 1.227 140 P CA 0.398 63.650 63.100 0.252 0.000 0.788 140 P CB 0.817 32.687 31.700 0.282 0.000 0.926 141 I N -2.937 117.805 120.570 0.288 0.000 4.608 141 I HA -0.412 3.773 4.170 0.024 0.000 0.051 141 I C 1.702 177.878 176.117 0.098 0.000 0.619 141 I CA 1.571 62.974 61.300 0.171 0.000 0.844 141 I CB -1.674 36.312 38.000 -0.023 0.000 0.772 141 I HN 0.303 nan 8.210 nan 0.000 0.161 142 L N 1.692 122.878 121.223 -0.062 0.000 2.013 142 L HA 0.047 4.402 4.340 0.024 0.000 0.212 142 L C 1.120 177.837 176.870 -0.256 0.000 1.073 142 L CA 2.150 56.696 54.840 -0.489 0.000 0.753 142 L CB -0.191 41.544 42.059 -0.541 0.000 0.890 142 L HN 0.279 nan 8.230 nan 0.000 0.432 143 I N 2.141 122.665 120.570 -0.076 0.000 2.297 143 I HA 0.249 4.433 4.170 0.024 0.000 0.291 143 I C -2.055 174.100 176.117 0.064 0.000 1.033 143 I CA -1.907 59.394 61.300 0.002 0.000 1.253 143 I CB 0.956 38.993 38.000 0.062 0.000 1.396 143 I HN 0.140 nan 8.210 nan 0.000 0.476 147 R N 1.568 121.733 120.500 -0.559 0.000 2.317 147 R HA 0.327 4.681 4.340 0.024 0.000 0.208 147 R C -0.110 175.997 176.300 -0.322 0.000 0.914 147 R CA 0.297 56.131 56.100 -0.443 0.000 1.060 147 R CB 1.193 31.229 30.300 -0.440 0.000 1.015 147 R HN -0.052 nan 8.270 nan 0.000 0.498 148 V N 2.384 122.123 119.914 -0.291 0.000 2.370 148 V HA 0.275 4.409 4.120 0.024 0.000 0.279 148 V C 0.283 175.995 176.094 -0.635 0.000 1.029 148 V CA -0.797 61.244 62.300 -0.432 0.000 0.870 148 V CB 1.319 32.925 31.823 -0.362 0.000 0.984 148 V HN -0.056 nan 8.190 nan 0.000 0.451 149 V N 2.626 122.131 119.914 -0.682 0.000 3.113 149 V HA 0.588 4.722 4.120 0.024 0.000 0.316 149 V C 0.743 176.561 176.094 -0.460 0.000 1.125 149 V CA -0.589 61.430 62.300 -0.468 0.000 1.026 149 V CB 2.006 33.681 31.823 -0.246 0.000 1.080 149 V HN 0.608 nan 8.190 nan 0.000 0.444 150 Q N 1.523 121.310 119.800 -0.021 0.000 2.083 150 Q HA 0.379 4.733 4.340 0.024 0.000 0.198 150 Q C 0.742 176.753 176.000 0.017 0.000 0.969 150 Q CA 1.946 57.849 55.803 0.166 0.000 0.838 150 Q CB -0.274 28.583 28.738 0.197 0.000 0.900 150 Q HN 1.383 nan 8.270 nan 0.000 0.436 151 G N -1.585 107.195 108.800 -0.034 0.000 2.428 151 G HA2 0.095 4.069 3.960 0.024 0.000 0.304 151 G HA3 0.095 4.069 3.960 0.024 0.000 0.304 151 G C -0.805 174.072 174.900 -0.037 0.000 1.303 151 G CA -0.087 44.982 45.100 -0.052 0.000 0.825 151 G HN 0.033 nan 8.290 nan 0.000 0.484 152 D N -1.056 119.331 120.400 -0.021 0.000 2.149 152 D HA -0.053 4.601 4.640 0.024 0.000 0.198 152 D C 1.885 178.194 176.300 0.015 0.000 0.990 152 D CA 1.336 55.338 54.000 0.003 0.000 0.839 152 D CB 0.057 40.864 40.800 0.011 0.000 0.948 152 D HN 0.191 nan 8.370 nan 0.000 0.460 153 L N -0.767 120.463 121.223 0.011 0.000 2.959 153 L HA 0.297 4.652 4.340 0.024 0.000 0.259 153 L C -0.279 176.601 176.870 0.016 0.000 1.185 153 L CA -0.260 54.589 54.840 0.016 0.000 0.998 153 L CB 0.634 42.701 42.059 0.014 0.000 1.337 153 L HN -0.083 nan 8.230 nan 0.000 0.555 154 D N -0.032 120.376 120.400 0.012 0.000 2.402 154 D HA 0.080 4.734 4.640 0.024 0.000 0.252 154 D C 0.562 176.872 176.300 0.017 0.000 1.294 154 D CA -0.151 53.862 54.000 0.022 0.000 0.948 154 D CB 2.285 43.104 40.800 0.032 0.000 1.202 154 D HN -0.210 nan 8.370 nan 0.000 0.561 155 V N 3.457 123.379 119.914 0.013 0.000 2.720 155 V HA 0.116 4.250 4.120 0.024 0.000 0.256 155 V C 1.281 177.398 176.094 0.039 0.000 1.082 155 V CA 2.088 64.384 62.300 -0.006 0.000 1.101 155 V CB -1.055 30.762 31.823 -0.011 0.000 0.693 155 V HN 0.919 nan 8.190 nan 0.000 0.479 156 G N -1.359 107.496 108.800 0.092 0.000 2.741 156 G HA2 0.011 3.985 3.960 0.024 0.000 0.222 156 G HA3 0.011 3.985 3.960 0.024 0.000 0.222 156 G C 0.203 175.199 174.900 0.159 0.000 1.364 156 G CA -0.373 44.834 45.100 0.178 0.000 0.866 156 G HN 1.258 nan 8.290 nan 0.000 0.555 157 G N -1.972 106.938 108.800 0.184 0.000 2.557 157 G HA2 0.726 4.700 3.960 0.024 0.000 0.302 157 G HA3 0.726 4.700 3.960 0.024 0.000 0.302 157 G C -1.336 173.730 174.900 0.277 0.000 1.311 157 G CA 0.097 45.295 45.100 0.164 0.000 1.030 157 G HN 1.633 nan 8.290 nan 0.000 0.509 158 Y N -0.646 119.679 120.300 0.042 0.000 2.436 158 Y HA 0.240 4.804 4.550 0.023 0.000 0.327 158 Y C 1.222 177.119 175.900 -0.006 0.000 1.138 158 Y CA -1.069 57.050 58.100 0.031 0.000 1.042 158 Y CB 1.671 40.147 38.460 0.027 0.000 1.302 158 Y HN 0.622 nan 8.280 nan 0.000 0.439 159 E N 2.038 121.979 120.200 -0.431 0.000 2.153 159 E HA -0.085 4.280 4.350 0.024 0.000 0.194 159 E C 1.410 177.758 176.600 -0.420 0.000 0.988 159 E CA 1.279 57.452 56.400 -0.379 0.000 0.811 159 E CB -0.160 29.316 29.700 -0.374 0.000 0.746 159 E HN 0.817 nan 8.360 nan 0.000 0.466 160 G N 0.630 108.983 108.800 -0.744 0.000 3.189 160 G HA2 0.382 4.356 3.960 0.024 0.000 0.225 160 G HA3 0.382 4.356 3.960 0.024 0.000 0.225 160 G C 0.476 175.381 174.900 0.008 0.000 1.159 160 G CA 0.140 45.016 45.100 -0.374 0.000 0.763 160 G HN 0.525 nan 8.290 nan 0.000 0.549 161 G N -0.639 108.230 108.800 0.115 0.000 2.911 161 G HA2 -0.000 3.974 3.960 0.024 0.000 0.686 161 G HA3 -0.000 3.974 3.960 0.024 0.000 0.686 161 G C 0.272 175.310 174.900 0.230 0.000 1.136 161 G CA -0.179 45.006 45.100 0.141 0.000 0.764 161 G HN 0.679 nan 8.290 nan 0.000 0.626 162 L N 2.439 123.751 121.223 0.149 0.000 2.042 162 L HA 0.155 4.509 4.340 0.024 0.000 0.210 162 L C 2.995 179.909 176.870 0.073 0.000 1.076 162 L CA 3.588 58.495 54.840 0.111 0.000 0.749 162 L CB -0.815 41.292 42.059 0.080 0.000 0.893 162 L HN 1.607 nan 8.230 nan 0.000 0.432 163 A N -1.196 121.670 122.820 0.078 0.000 1.940 163 A HA -0.159 4.175 4.320 0.024 0.000 0.219 163 A C 2.258 179.907 177.584 0.108 0.000 1.176 163 A CA 2.060 54.148 52.037 0.084 0.000 0.631 163 A CB -1.109 17.933 19.000 0.071 0.000 0.814 163 A HN 0.343 nan 8.150 nan 0.000 0.446 164 V N 0.127 120.095 119.914 0.089 0.000 2.358 164 V HA -0.260 3.874 4.120 0.024 0.000 0.246 164 V C 2.510 178.601 176.094 -0.005 0.000 1.047 164 V CA 2.333 64.684 62.300 0.085 0.000 1.035 164 V CB -0.669 31.206 31.823 0.086 0.000 0.658 164 V HN 0.693 nan 8.190 nan 0.000 0.452 165 K N 0.229 120.484 120.400 -0.241 0.000 2.032 165 K HA -0.249 4.085 4.320 0.024 0.000 0.209 165 K C 2.142 178.654 176.600 -0.147 0.000 1.048 165 K CA 2.103 58.084 56.287 -0.510 0.000 0.927 165 K CB -0.171 31.943 32.500 -0.642 0.000 0.712 165 K HN 0.561 nan 8.250 nan 0.000 0.441 166 E N -0.710 119.469 120.200 -0.034 0.000 2.110 166 E HA -0.221 4.143 4.350 0.024 0.000 0.193 166 E C 1.671 178.312 176.600 0.069 0.000 0.988 166 E CA 1.244 57.655 56.400 0.018 0.000 0.804 166 E CB -0.192 29.531 29.700 0.038 0.000 0.745 166 E HN 0.477 nan 8.360 nan 0.000 0.458 167 W N 1.391 122.672 121.300 -0.032 0.000 2.355 167 W HA -0.159 4.515 4.660 0.023 0.000 0.309 167 W C 1.753 178.286 176.519 0.024 0.000 1.206 167 W CA 1.245 58.593 57.345 0.006 0.000 1.284 167 W CB -0.162 29.307 29.460 0.015 0.000 1.145 167 W HN -0.043 nan 8.180 nan 0.000 0.502 168 L N 0.146 121.535 121.223 0.276 0.000 2.046 168 L HA -0.262 4.092 4.340 0.024 0.000 0.208 168 L C 2.483 179.321 176.870 -0.053 0.000 1.077 168 L CA 1.293 56.194 54.840 0.102 0.000 0.747 168 L CB -0.999 40.949 42.059 -0.184 0.000 0.896 168 L HN 0.065 nan 8.230 nan 0.000 0.432 169 L N -0.663 120.541 121.223 -0.032 0.000 2.141 169 L HA -0.173 4.181 4.340 0.024 0.000 0.209 169 L C 2.830 179.634 176.870 -0.110 0.000 1.094 169 L CA 0.988 55.797 54.840 -0.052 0.000 0.763 169 L CB -0.703 41.328 42.059 -0.046 0.000 0.908 169 L HN 0.243 nan 8.230 nan 0.000 0.437 170 A N -0.441 122.276 122.820 -0.173 0.000 1.898 170 A HA -0.285 4.049 4.320 0.024 0.000 0.216 170 A C 2.124 179.517 177.584 -0.317 0.000 1.181 170 A CA 1.755 53.655 52.037 -0.228 0.000 0.620 170 A CB -0.816 18.031 19.000 -0.256 0.000 0.819 170 A HN 0.516 nan 8.150 nan 0.000 0.442 171 H N 0.267 118.965 119.070 -0.621 0.000 2.422 171 H HA -0.081 4.489 4.556 0.023 0.000 0.298 171 H C 1.470 176.582 175.328 -0.360 0.000 1.098 171 H CA 2.034 57.718 56.048 -0.606 0.000 1.315 171 H CB -0.053 29.192 29.762 -0.861 0.000 1.382 171 H HN 0.602 nan 8.280 nan 0.000 0.523 172 E N -1.070 118.841 120.200 -0.482 0.000 2.479 172 E HA 0.142 4.506 4.350 0.024 0.000 0.193 172 E C 1.028 177.487 176.600 -0.234 0.000 1.049 172 E CA 0.296 56.306 56.400 -0.651 0.000 0.870 172 E CB 0.525 29.697 29.700 -0.881 0.000 0.944 172 E HN 0.682 nan 8.360 nan 0.000 0.492 173 G N 2.001 110.699 108.800 -0.169 0.000 2.148 173 G HA2 -0.291 3.683 3.960 0.024 0.000 0.254 173 G HA3 -0.291 3.683 3.960 0.024 0.000 0.254 173 G C 0.047 174.904 174.900 -0.072 0.000 0.981 173 G CA 0.169 45.211 45.100 -0.097 0.000 0.670 173 G HN 0.454 nan 8.290 nan 0.000 0.528 174 H N 0.493 119.489 119.070 -0.123 0.000 2.652 174 H HA 0.306 4.876 4.556 0.024 0.000 0.349 174 H C 1.772 177.056 175.328 -0.072 0.000 1.099 174 H CA 0.355 56.349 56.048 -0.090 0.000 1.417 174 H CB 0.708 30.412 29.762 -0.096 0.000 1.457 174 H HN 0.306 nan 8.280 nan 0.000 0.568 175 R N 3.671 123.979 120.500 -0.320 0.000 2.133 175 R HA -0.132 4.222 4.340 0.024 0.000 0.247 175 R C 1.386 177.730 176.300 0.073 0.000 1.151 175 R CA 1.519 57.550 56.100 -0.115 0.000 0.971 175 R CB -0.059 30.126 30.300 -0.192 0.000 0.866 175 R HN 0.647 nan 8.270 nan 0.000 0.447 176 L N 0.499 121.911 121.223 0.314 0.000 2.599 176 L HA 0.145 4.499 4.340 0.024 0.000 0.230 176 L C 1.189 178.101 176.870 0.071 0.000 1.141 176 L CA -0.016 54.919 54.840 0.160 0.000 0.877 176 L CB -0.043 42.081 42.059 0.108 0.000 1.009 176 L HN 0.233 nan 8.230 nan 0.000 0.447 177 G N 0.649 109.490 108.800 0.068 0.000 2.539 177 G HA2 0.358 4.332 3.960 0.024 0.000 0.258 177 G HA3 0.358 4.332 3.960 0.024 0.000 0.258 177 G C -0.484 174.413 174.900 -0.005 0.000 1.202 177 G CA -0.253 44.849 45.100 0.003 0.000 0.851 177 G HN 0.120 nan 8.290 nan 0.000 0.556 178 K N 1.153 121.550 120.400 -0.005 0.000 2.535 178 K HA 0.307 4.641 4.320 0.024 0.000 0.250 178 K C -0.203 176.415 176.600 0.030 0.000 0.948 178 K CA -0.916 55.378 56.287 0.012 0.000 0.796 178 K CB 2.391 34.911 32.500 0.034 0.000 1.216 178 K HN 0.325 nan 8.250 nan 0.000 0.432 179 R N 0.000 120.513 120.500 0.022 0.000 2.786 179 R HA 0.000 4.354 4.340 0.024 0.000 0.208 179 R CA 0.000 56.151 56.100 0.085 0.000 0.921 179 R CB 0.000 30.326 30.300 0.044 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535