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 1odk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIXXXXX XPPEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.521 174.600 -0.132 0.000 1.055 2 S CA 0.000 58.052 58.200 -0.246 0.000 1.107 2 S CB 0.000 63.001 63.200 -0.332 0.000 0.593 3 P HA 0.386 nan 4.420 nan 0.000 0.270 3 P C 0.940 178.216 177.300 -0.039 0.000 1.223 3 P CA -0.466 62.618 63.100 -0.026 0.000 0.785 3 P CB 0.328 32.041 31.700 0.022 0.000 0.923 4 I N 0.302 120.855 120.570 -0.028 0.000 2.226 4 I HA -0.274 3.896 4.170 0.000 0.000 0.245 4 I C 1.523 177.491 176.117 -0.248 0.000 1.100 4 I CA 1.657 62.852 61.300 -0.175 0.000 1.374 4 I CB -0.387 37.457 38.000 -0.261 0.000 1.057 4 I HN 0.493 nan 8.210 nan 0.000 0.413 5 H N -0.992 118.138 119.070 0.100 0.000 2.422 5 H HA 0.209 4.765 4.556 0.000 0.000 0.303 5 H C 0.462 175.923 175.328 0.222 0.000 1.033 5 H CA 0.175 56.340 56.048 0.196 0.000 1.335 5 H CB -0.007 29.826 29.762 0.117 0.000 1.458 5 H HN -0.076 nan 8.280 nan 0.000 0.556 6 V N 3.413 123.484 119.914 0.263 0.000 2.299 6 V HA 0.158 4.278 4.120 0.000 0.000 0.255 6 V C 0.130 176.302 176.094 0.129 0.000 1.100 6 V CA -0.211 62.217 62.300 0.214 0.000 0.938 6 V CB 0.172 32.115 31.823 0.201 0.000 1.139 6 V HN 0.317 nan 8.190 nan 0.000 0.490 7 R N 3.647 124.209 120.500 0.103 0.000 3.710 7 R HA 0.556 4.896 4.340 0.000 0.000 0.201 7 R C 0.272 176.579 176.300 0.012 0.000 1.641 7 R CA 0.110 56.203 56.100 -0.012 0.000 1.390 7 R CB 0.257 30.498 30.300 -0.098 0.000 1.341 7 R HN 0.747 nan 8.270 nan 0.000 0.728 8 A N 1.005 123.807 122.820 -0.030 0.000 2.504 8 A HA 0.644 4.964 4.320 0.000 0.000 0.285 8 A C -1.215 176.235 177.584 -0.224 0.000 1.261 8 A CA -0.839 51.193 52.037 -0.008 0.000 0.741 8 A CB 1.029 20.059 19.000 0.051 0.000 1.327 8 A HN 0.561 nan 8.150 nan 0.000 0.441 9 H N -0.763 118.274 119.070 -0.054 0.000 2.670 9 H HA 0.472 5.028 4.556 0.000 0.000 0.361 9 H C -2.012 173.264 175.328 -0.088 0.000 1.169 9 H CA -1.584 54.432 56.048 -0.054 0.000 1.198 9 H CB 1.131 30.871 29.762 -0.036 0.000 1.700 9 H HN 0.306 nan 8.280 nan 0.000 0.542 10 P HA -0.203 nan 4.420 nan 0.000 0.216 10 P C 1.526 178.811 177.300 -0.026 0.000 1.157 10 P CA 2.259 65.354 63.100 -0.010 0.000 0.880 10 P CB -0.040 31.665 31.700 0.009 0.000 0.791 11 G N -0.807 107.996 108.800 0.004 0.000 2.501 11 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 11 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 11 G C 1.096 175.973 174.900 -0.039 0.000 1.114 11 G CA 0.794 45.886 45.100 -0.014 0.000 0.757 11 G HN 0.241 nan 8.290 nan 0.000 0.559 12 D N -0.428 119.926 120.400 -0.077 0.000 2.289 12 D HA 0.039 4.679 4.640 0.000 0.000 0.207 12 D C 0.815 176.929 176.300 -0.311 0.000 0.966 12 D CA 0.362 54.269 54.000 -0.154 0.000 0.868 12 D CB 0.576 41.261 40.800 -0.192 0.000 0.943 12 D HN 0.130 nan 8.370 nan 0.000 0.514 13 V N 1.339 121.069 119.914 -0.307 0.000 2.435 13 V HA 0.540 4.660 4.120 0.000 0.000 0.290 13 V C 0.459 176.500 176.094 -0.089 0.000 1.030 13 V CA -1.092 61.043 62.300 -0.275 0.000 0.881 13 V CB 1.494 33.142 31.823 -0.292 0.000 0.983 13 V HN 0.032 nan 8.190 nan 0.000 0.445 14 A N 3.121 125.929 122.820 -0.020 0.000 2.313 14 A HA 0.396 4.716 4.320 0.000 0.000 0.261 14 A C 1.043 178.637 177.584 0.018 0.000 1.090 14 A CA -0.217 51.830 52.037 0.016 0.000 0.807 14 A CB 0.205 19.236 19.000 0.052 0.000 1.055 14 A HN 0.927 nan 8.150 nan 0.000 0.492 15 E N -0.057 120.156 120.200 0.023 0.000 2.150 15 E HA -0.106 4.244 4.350 0.000 0.000 0.193 15 E C 0.094 176.714 176.600 0.034 0.000 0.985 15 E CA 0.790 57.205 56.400 0.024 0.000 0.814 15 E CB 0.033 29.746 29.700 0.023 0.000 0.752 15 E HN 0.504 nan 8.360 nan 0.000 0.466 16 R N 0.963 121.488 120.500 0.042 0.000 2.255 16 R HA 0.367 4.707 4.340 0.000 0.000 0.326 16 R C -1.010 175.323 176.300 0.054 0.000 0.986 16 R CA -0.324 55.804 56.100 0.046 0.000 0.847 16 R CB 1.810 32.138 30.300 0.047 0.000 1.111 16 R HN -0.148 nan 8.270 nan 0.000 0.452 17 V N 4.814 124.761 119.914 0.054 0.000 2.709 17 V HA 0.395 4.515 4.120 0.000 0.000 0.308 17 V C -0.232 175.894 176.094 0.054 0.000 1.062 17 V CA -0.906 61.436 62.300 0.070 0.000 0.901 17 V CB 2.193 34.066 31.823 0.085 0.000 1.003 17 V HN 0.597 nan 8.190 nan 0.000 0.425 18 L N 4.802 126.055 121.223 0.050 0.000 2.322 18 L HA 0.591 4.931 4.340 0.000 0.000 0.279 18 L C -0.709 176.194 176.870 0.055 0.000 1.036 18 L CA -0.587 54.269 54.840 0.026 0.000 0.807 18 L CB 1.662 43.710 42.059 -0.018 0.000 1.226 18 L HN 0.487 nan 8.230 nan 0.000 0.433 19 L N 5.192 126.441 121.223 0.043 0.000 2.445 19 L HA 0.366 4.706 4.340 0.000 0.000 0.252 19 L C -2.250 174.640 176.870 0.034 0.000 1.105 19 L CA -1.570 53.298 54.840 0.048 0.000 0.943 19 L CB 1.136 43.217 42.059 0.038 0.000 1.277 19 L HN 0.318 nan 8.230 nan 0.000 0.465 20 P HA 0.153 nan 4.420 nan 0.000 0.276 20 P C 0.485 177.796 177.300 0.020 0.000 1.244 20 P CA -0.260 62.862 63.100 0.037 0.000 0.801 20 P CB 2.005 33.745 31.700 0.067 0.000 1.006 21 G N 0.386 109.183 108.800 -0.006 0.000 2.539 21 G HA2 -0.045 3.915 3.960 0.000 0.000 0.215 21 G HA3 -0.045 3.915 3.960 0.000 0.000 0.215 21 G C 0.221 175.094 174.900 -0.045 0.000 1.141 21 G CA 0.355 45.437 45.100 -0.030 0.000 0.806 21 G HN 0.515 nan 8.290 nan 0.000 0.533 22 D N 0.323 120.700 120.400 -0.039 0.000 2.274 22 D HA 0.267 4.907 4.640 0.000 0.000 0.239 22 D C -1.045 175.231 176.300 -0.041 0.000 1.104 22 D CA -2.570 51.391 54.000 -0.065 0.000 0.840 22 D CB 2.345 43.108 40.800 -0.063 0.000 1.100 22 D HN -0.015 nan 8.370 nan 0.000 0.477 23 P HA -0.071 nan 4.420 nan 0.000 0.218 23 P C 1.296 178.609 177.300 0.021 0.000 1.149 23 P CA 0.821 63.846 63.100 -0.124 0.000 0.817 23 P CB 0.213 31.547 31.700 -0.609 0.000 0.785 24 G N 0.438 109.198 108.800 -0.066 0.000 2.422 24 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 24 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 24 G C 1.909 176.907 174.900 0.163 0.000 1.146 24 G CA 0.556 45.697 45.100 0.068 0.000 0.769 24 G HN 0.266 nan 8.290 nan 0.000 0.547 25 R N 0.351 120.919 120.500 0.114 0.000 2.115 25 R HA 0.185 4.525 4.340 0.000 0.000 0.226 25 R C 2.821 179.269 176.300 0.247 0.000 1.100 25 R CA 1.239 57.445 56.100 0.176 0.000 0.980 25 R CB -0.294 30.057 30.300 0.085 0.000 0.875 25 R HN 0.257 nan 8.270 nan 0.000 0.445 26 A N 0.942 123.886 122.820 0.207 0.000 1.877 26 A HA -0.230 4.090 4.320 0.000 0.000 0.216 26 A C 2.024 179.626 177.584 0.031 0.000 1.186 26 A CA 1.706 53.864 52.037 0.202 0.000 0.620 26 A CB -0.618 18.593 19.000 0.350 0.000 0.822 26 A HN 0.583 nan 8.150 nan 0.000 0.443 27 E N -1.588 118.703 120.200 0.151 0.000 2.077 27 E HA -0.259 4.091 4.350 0.000 0.000 0.193 27 E C 1.825 178.384 176.600 -0.068 0.000 0.989 27 E CA 1.472 57.813 56.400 -0.099 0.000 0.800 27 E CB -0.312 29.597 29.700 0.348 0.000 0.746 27 E HN 0.769 nan 8.360 nan 0.000 0.452 28 W N 1.248 122.530 121.300 -0.029 0.000 2.358 28 W HA -0.148 4.512 4.660 0.000 0.000 0.303 28 W C 1.823 178.362 176.519 0.032 0.000 1.208 28 W CA 1.683 59.031 57.345 0.004 0.000 1.274 28 W CB -0.288 29.197 29.460 0.041 0.000 1.138 28 W HN 0.056 nan 8.180 nan 0.000 0.515 29 I N 0.715 121.310 120.570 0.043 0.000 2.179 29 I HA -0.331 3.839 4.170 0.000 0.000 0.242 29 I C 2.650 178.686 176.117 -0.135 0.000 1.088 29 I CA 1.626 62.880 61.300 -0.077 0.000 1.357 29 I CB -1.153 36.859 38.000 0.020 0.000 1.051 29 I HN 0.099 nan 8.210 nan 0.000 0.409 30 A N 0.797 123.474 122.820 -0.239 0.000 1.883 30 A HA -0.237 4.083 4.320 0.000 0.000 0.217 30 A C 2.315 179.773 177.584 -0.210 0.000 1.186 30 A CA 1.793 53.670 52.037 -0.267 0.000 0.624 30 A CB -0.478 18.138 19.000 -0.641 0.000 0.822 30 A HN 0.331 nan 8.150 nan 0.000 0.444 31 K N -1.156 119.085 120.400 -0.264 0.000 2.155 31 K HA -0.038 4.282 4.320 0.000 0.000 0.203 31 K C 1.920 178.361 176.600 -0.265 0.000 1.052 31 K CA 1.565 57.728 56.287 -0.208 0.000 0.948 31 K CB -0.149 32.255 32.500 -0.161 0.000 0.728 31 K HN 0.489 nan 8.250 nan 0.000 0.448 32 T N -0.096 114.193 114.554 -0.442 0.000 2.976 32 T HA 0.032 4.382 4.350 0.000 0.000 0.257 32 T C 1.211 175.553 174.700 -0.598 0.000 1.051 32 T CA 0.911 62.625 62.100 -0.644 0.000 1.141 32 T CB -0.015 68.106 68.868 -1.245 0.000 0.881 32 T HN 0.065 nan 8.240 nan 0.000 0.461 33 F N 0.351 120.122 119.950 -0.298 0.000 2.653 33 F HA 0.449 4.976 4.527 0.000 0.000 0.288 33 F C 0.648 176.464 175.800 0.028 0.000 1.121 33 F CA -0.285 57.647 58.000 -0.114 0.000 1.384 33 F CB 0.158 39.055 39.000 -0.172 0.000 1.115 33 F HN -0.049 nan 8.300 nan 0.000 0.599 34 L N 1.222 122.528 121.223 0.138 0.000 2.343 34 L HA 0.373 4.713 4.340 0.000 0.000 0.275 34 L C -0.221 176.691 176.870 0.069 0.000 1.056 34 L CA -0.966 53.954 54.840 0.133 0.000 0.804 34 L CB 0.718 42.831 42.059 0.091 0.000 1.203 34 L HN -0.114 nan 8.230 nan 0.000 0.440 35 Q N 1.751 121.598 119.800 0.078 0.000 2.241 35 Q HA 0.140 4.480 4.340 0.000 0.000 0.254 35 Q C -0.070 175.956 176.000 0.044 0.000 0.917 35 Q CA -0.479 55.348 55.803 0.039 0.000 0.919 35 Q CB 1.021 29.776 28.738 0.028 0.000 1.237 35 Q HN 0.566 nan 8.270 nan 0.000 0.434 36 N N 1.220 119.937 118.700 0.030 0.000 2.705 36 N HA -0.130 4.610 4.740 0.000 0.000 0.255 36 N C -2.477 173.069 175.510 0.060 0.000 1.008 36 N CA 0.157 53.229 53.050 0.037 0.000 0.742 36 N CB -0.350 38.158 38.487 0.035 0.000 0.906 36 N HN 0.353 nan 8.380 nan 0.000 0.541 37 P HA 0.142 nan 4.420 nan 0.000 0.276 37 P C -0.744 176.638 177.300 0.137 0.000 1.230 37 P CA 0.409 63.573 63.100 0.106 0.000 0.776 37 P CB 0.674 32.410 31.700 0.059 0.000 0.888 38 R N 2.311 122.914 120.500 0.172 0.000 2.513 38 R HA 0.385 4.725 4.340 0.000 0.000 0.301 38 R C 0.193 176.540 176.300 0.077 0.000 0.968 38 R CA -0.837 55.336 56.100 0.121 0.000 0.872 38 R CB 2.314 32.674 30.300 0.100 0.000 1.177 38 R HN 0.429 nan 8.270 nan 0.000 0.444 39 R N 3.199 123.640 120.500 -0.098 0.000 2.272 39 R HA 0.035 4.375 4.340 0.000 0.000 0.334 39 R C 0.357 176.459 176.300 -0.330 0.000 1.117 39 R CA -0.087 55.701 56.100 -0.519 0.000 0.966 39 R CB 0.277 30.124 30.300 -0.755 0.000 1.049 39 R HN 0.688 nan 8.270 nan 0.000 0.477 40 Y N 1.611 121.816 120.300 -0.159 0.000 2.544 40 Y HA 0.239 4.789 4.550 0.000 0.000 0.286 40 Y C -0.242 175.623 175.900 -0.059 0.000 1.141 40 Y CA -0.574 57.485 58.100 -0.068 0.000 1.299 40 Y CB 0.064 38.519 38.460 -0.008 0.000 1.030 40 Y HN 0.415 nan 8.280 nan 0.000 0.543 41 N N 0.212 118.735 118.700 -0.295 0.000 2.371 41 N HA 0.204 4.944 4.740 0.000 0.000 0.280 41 N C -1.249 174.183 175.510 -0.130 0.000 1.084 41 N CA -0.168 52.836 53.050 -0.078 0.000 0.892 41 N CB 1.458 40.007 38.487 0.103 0.000 1.653 41 N HN 0.190 nan 8.380 nan 0.000 0.480 42 D N -0.077 120.334 120.400 0.019 0.000 2.525 42 D HA 0.084 4.724 4.640 0.000 0.000 0.231 42 D C -0.182 176.262 176.300 0.240 0.000 1.216 42 D CA -0.068 54.016 54.000 0.139 0.000 0.813 42 D CB -0.624 40.143 40.800 -0.054 0.000 1.108 42 D HN 0.556 nan 8.370 nan 0.000 0.524 43 H N 2.180 121.311 119.070 0.103 0.000 3.001 43 H HA 0.263 4.819 4.556 0.000 0.000 0.334 43 H C 0.804 176.194 175.328 0.103 0.000 1.034 43 H CA 1.151 57.253 56.048 0.089 0.000 1.420 43 H CB 0.439 30.238 29.762 0.062 0.000 1.405 43 H HN 0.015 nan 8.280 nan 0.000 0.593 44 R N 2.728 122.926 120.500 -0.503 0.000 4.000 44 R HA -0.236 4.104 4.340 0.000 0.000 0.348 44 R C 1.132 177.355 176.300 -0.127 0.000 1.204 44 R CA 0.991 56.890 56.100 -0.336 0.000 0.987 44 R CB -1.786 28.326 30.300 -0.313 0.000 1.446 44 R HN 1.165 nan 8.270 nan 0.000 0.555 45 G N -0.019 108.763 108.800 -0.030 0.000 2.162 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 45 G C 0.203 175.017 174.900 -0.144 0.000 0.976 45 G CA 0.373 45.411 45.100 -0.104 0.000 0.655 45 G HN 0.287 nan 8.290 nan 0.000 0.533 46 L N 0.925 122.165 121.223 0.028 0.000 2.437 46 L HA 0.254 4.594 4.340 0.000 0.000 0.243 46 L C 0.556 177.532 176.870 0.177 0.000 1.346 46 L CA -1.010 53.867 54.840 0.061 0.000 1.233 46 L CB -0.424 41.684 42.059 0.081 0.000 1.436 46 L HN 0.133 nan 8.230 nan 0.000 0.416 47 W N 1.715 122.977 121.300 -0.064 0.000 2.443 47 W HA 0.260 4.920 4.660 0.000 0.000 0.335 47 W C 0.906 177.282 176.519 -0.238 0.000 1.382 47 W CA -0.678 56.561 57.345 -0.176 0.000 1.305 47 W CB 0.040 29.478 29.460 -0.037 0.000 1.283 47 W HN 0.262 nan 8.180 nan 0.000 0.567 48 G N 3.550 112.094 108.800 -0.426 0.000 2.590 48 G HA2 0.656 4.616 3.960 0.000 0.000 0.310 48 G HA3 0.656 4.616 3.960 0.000 0.000 0.310 48 G C -2.158 172.001 174.900 -1.235 0.000 1.347 48 G CA -0.578 44.122 45.100 -0.667 0.000 0.963 48 G HN 0.242 nan 8.290 nan 0.000 0.494 49 Y N 0.047 120.102 120.300 -0.407 0.000 2.536 49 Y HA 0.736 5.286 4.550 0.000 0.000 0.347 49 Y C 0.466 176.481 175.900 0.191 0.000 1.000 49 Y CA -0.925 57.084 58.100 -0.153 0.000 1.051 49 Y CB 2.841 41.275 38.460 -0.043 0.000 1.259 49 Y HN 0.434 nan 8.280 nan 0.000 0.468 50 T N 1.191 115.991 114.554 0.410 0.000 2.881 50 T HA 0.766 5.116 4.350 0.000 0.000 0.290 50 T C -0.152 174.677 174.700 0.216 0.000 1.000 50 T CA -0.666 61.630 62.100 0.328 0.000 0.978 50 T CB 1.636 70.686 68.868 0.303 0.000 0.997 50 T HN 1.001 nan 8.240 nan 0.000 0.443 51 G N 1.711 110.611 108.800 0.167 0.000 2.731 51 G HA2 0.655 4.615 3.960 0.000 0.000 0.309 51 G HA3 0.655 4.615 3.960 0.000 0.000 0.309 51 G C -2.172 172.799 174.900 0.118 0.000 1.273 51 G CA -0.657 44.519 45.100 0.128 0.000 0.798 51 G HN 0.554 nan 8.290 nan 0.000 0.509 52 L N 0.119 121.408 121.223 0.111 0.000 2.362 52 L HA 0.546 4.886 4.340 0.000 0.000 0.271 52 L C -1.514 175.459 176.870 0.171 0.000 1.002 52 L CA -0.824 54.085 54.840 0.114 0.000 0.818 52 L CB 1.538 43.636 42.059 0.066 0.000 1.298 52 L HN 0.669 nan 8.230 nan 0.000 0.420 53 Y N 3.202 123.526 120.300 0.039 0.000 2.332 53 Y HA 0.296 4.846 4.550 0.000 0.000 0.326 53 Y C 0.436 176.356 175.900 0.034 0.000 0.978 53 Y CA -0.999 57.127 58.100 0.044 0.000 1.205 53 Y CB 0.907 39.396 38.460 0.048 0.000 1.131 53 Y HN 0.689 nan 8.280 nan 0.000 0.462 54 K N 4.686 124.831 120.400 -0.426 0.000 3.035 54 K HA -0.249 4.071 4.320 0.000 0.000 0.262 54 K C 0.944 177.469 176.600 -0.125 0.000 1.024 54 K CA 1.027 57.117 56.287 -0.329 0.000 0.748 54 K CB -1.575 30.652 32.500 -0.454 0.000 1.247 54 K HN 1.342 nan 8.250 nan 0.000 0.482 55 G N -1.533 107.231 108.800 -0.061 0.000 2.205 55 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 55 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 55 G C 0.161 175.071 174.900 0.018 0.000 0.980 55 G CA 0.164 45.254 45.100 -0.016 0.000 0.632 55 G HN 0.260 nan 8.290 nan 0.000 0.533 56 V N 3.237 123.177 119.914 0.044 0.000 2.394 56 V HA 0.509 4.629 4.120 0.000 0.000 0.282 56 V C -1.532 174.619 176.094 0.096 0.000 1.031 56 V CA -1.675 60.667 62.300 0.071 0.000 0.881 56 V CB 1.706 33.584 31.823 0.091 0.000 0.982 56 V HN 0.197 nan 8.190 nan 0.000 0.451 57 P HA 0.214 nan 4.420 nan 0.000 0.271 57 P C -0.936 176.420 177.300 0.094 0.000 1.220 57 P CA 0.131 63.280 63.100 0.083 0.000 0.768 57 P CB 1.229 32.965 31.700 0.061 0.000 0.848 58 V N 2.762 122.742 119.914 0.110 0.000 2.808 58 V HA 0.319 4.439 4.120 0.000 0.000 0.308 58 V C 0.053 176.223 176.094 0.127 0.000 1.099 58 V CA -0.454 61.907 62.300 0.101 0.000 0.920 58 V CB 2.263 34.136 31.823 0.084 0.000 1.014 58 V HN 0.491 nan 8.190 nan 0.000 0.425 59 S N 2.309 118.091 115.700 0.137 0.000 2.593 59 S HA 0.796 5.266 4.470 0.000 0.000 0.297 59 S C -0.641 174.073 174.600 0.190 0.000 1.112 59 S CA -0.637 57.696 58.200 0.222 0.000 1.043 59 S CB 2.023 65.378 63.200 0.257 0.000 1.054 59 S HN 0.501 nan 8.310 nan 0.000 0.516 60 V N 2.907 122.967 119.914 0.243 0.000 2.419 60 V HA 0.437 4.557 4.120 0.000 0.000 0.287 60 V C -0.696 175.547 176.094 0.249 0.000 1.017 60 V CA -0.592 61.825 62.300 0.194 0.000 0.844 60 V CB 1.260 33.170 31.823 0.146 0.000 1.011 60 V HN 0.782 nan 8.190 nan 0.000 0.429 61 Q N 2.931 122.853 119.800 0.203 0.000 2.333 61 Q HA 0.497 4.837 4.340 0.000 0.000 0.268 61 Q C -0.169 175.916 176.000 0.141 0.000 1.007 61 Q CA -0.117 55.801 55.803 0.192 0.000 0.810 61 Q CB 1.816 30.687 28.738 0.221 0.000 1.264 61 Q HN 0.741 nan 8.270 nan 0.000 0.452 62 T N 3.083 117.720 114.554 0.139 0.000 2.888 62 T HA 0.133 4.483 4.350 0.000 0.000 0.301 62 T C 1.023 175.754 174.700 0.051 0.000 1.001 62 T CA 0.746 62.899 62.100 0.087 0.000 1.147 62 T CB 0.627 69.537 68.868 0.070 0.000 0.931 62 T HN 0.802 nan 8.240 nan 0.000 0.541 63 T N 0.003 114.568 114.554 0.019 0.000 2.990 63 T HA 0.488 4.838 4.350 0.000 0.000 0.249 63 T C 1.141 175.824 174.700 -0.028 0.000 1.039 63 T CA 0.321 62.421 62.100 0.000 0.000 1.036 63 T CB -0.161 68.702 68.868 -0.007 0.000 0.994 63 T HN 1.150 nan 8.240 nan 0.000 0.489 64 G N 1.731 110.504 108.800 -0.045 0.000 2.760 64 G HA2 -0.093 3.867 3.960 0.000 0.000 0.246 64 G HA3 -0.093 3.867 3.960 0.000 0.000 0.246 64 G C -0.614 174.245 174.900 -0.069 0.000 1.359 64 G CA -0.438 44.621 45.100 -0.068 0.000 0.861 64 G HN 0.586 nan 8.290 nan 0.000 0.541 65 M N 0.978 120.531 119.600 -0.080 0.000 2.300 65 M HA 0.577 5.057 4.480 0.000 0.000 0.348 65 M C 0.695 176.957 176.300 -0.062 0.000 1.151 65 M CA 0.646 55.897 55.300 -0.082 0.000 1.046 65 M CB 1.315 33.846 32.600 -0.115 0.000 1.647 65 M HN 2.551 nan 8.290 nan 0.000 0.451 66 G N 1.104 109.873 108.800 -0.051 0.000 2.675 66 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 66 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 66 G C 0.288 175.166 174.900 -0.037 0.000 1.215 66 G CA -0.300 44.779 45.100 -0.036 0.000 0.777 66 G HN 0.886 nan 8.290 nan 0.000 0.638 67 T N -1.325 113.212 114.554 -0.029 0.000 2.881 67 T HA 0.007 4.357 4.350 0.000 0.000 0.270 67 T C 0.041 174.737 174.700 -0.007 0.000 1.068 67 T CA 2.032 64.119 62.100 -0.022 0.000 1.131 67 T CB -0.576 68.285 68.868 -0.013 0.000 0.871 67 T HN 0.398 nan 8.240 nan 0.000 0.479 68 P HA -0.008 nan 4.420 nan 0.000 0.216 68 P C 2.084 179.356 177.300 -0.047 0.000 1.153 68 P CA 0.966 64.050 63.100 -0.026 0.000 0.844 68 P CB -0.189 31.490 31.700 -0.035 0.000 0.787 69 S N -0.929 114.739 115.700 -0.054 0.000 2.355 69 S HA -0.108 4.362 4.470 0.000 0.000 0.222 69 S C 1.975 176.540 174.600 -0.059 0.000 1.031 69 S CA 1.271 59.427 58.200 -0.073 0.000 0.993 69 S CB -1.035 62.127 63.200 -0.064 0.000 0.859 69 S HN 0.022 nan 8.310 nan 0.000 0.453 70 A N 1.402 124.198 122.820 -0.040 0.000 1.902 70 A HA 0.145 4.465 4.320 0.000 0.000 0.217 70 A C 2.429 180.005 177.584 -0.013 0.000 1.181 70 A CA 1.913 53.933 52.037 -0.028 0.000 0.623 70 A CB -1.349 17.629 19.000 -0.038 0.000 0.818 70 A HN 0.714 nan 8.150 nan 0.000 0.443 71 A N -0.130 122.694 122.820 0.006 0.000 1.902 71 A HA -0.097 4.223 4.320 0.000 0.000 0.217 71 A C 2.134 179.740 177.584 0.037 0.000 1.181 71 A CA 1.537 53.606 52.037 0.053 0.000 0.623 71 A CB -0.606 18.492 19.000 0.163 0.000 0.818 71 A HN 0.500 nan 8.150 nan 0.000 0.443 72 I N -0.534 120.022 120.570 -0.023 0.000 2.163 72 I HA -0.236 3.934 4.170 0.000 0.000 0.243 72 I C 2.383 178.478 176.117 -0.036 0.000 1.085 72 I CA 1.305 62.554 61.300 -0.084 0.000 1.347 72 I CB -0.278 37.542 38.000 -0.299 0.000 1.044 72 I HN 0.171 nan 8.210 nan 0.000 0.408 73 V N 0.247 120.145 119.914 -0.026 0.000 2.295 73 V HA -0.238 3.882 4.120 0.000 0.000 0.246 73 V C 2.394 178.512 176.094 0.040 0.000 1.049 73 V CA 1.559 63.874 62.300 0.024 0.000 1.024 73 V CB -0.383 31.457 31.823 0.029 0.000 0.648 73 V HN 0.233 nan 8.190 nan 0.000 0.447 74 V N -0.281 119.648 119.914 0.026 0.000 2.295 74 V HA -0.219 3.901 4.120 0.000 0.000 0.246 74 V C 2.582 178.692 176.094 0.027 0.000 1.049 74 V CA 1.869 64.185 62.300 0.026 0.000 1.024 74 V CB -0.654 31.174 31.823 0.010 0.000 0.648 74 V HN 0.566 nan 8.190 nan 0.000 0.447 75 E N 0.121 120.340 120.200 0.031 0.000 2.085 75 E HA -0.259 4.091 4.350 0.000 0.000 0.194 75 E C 2.212 178.838 176.600 0.043 0.000 0.994 75 E CA 1.603 58.026 56.400 0.039 0.000 0.801 75 E CB -0.181 29.561 29.700 0.069 0.000 0.743 75 E HN 0.713 nan 8.360 nan 0.000 0.453 76 E N 0.474 120.706 120.200 0.054 0.000 2.107 76 E HA -0.082 4.268 4.350 0.000 0.000 0.191 76 E C 2.360 178.985 176.600 0.042 0.000 0.982 76 E CA 0.370 56.805 56.400 0.058 0.000 0.809 76 E CB -0.045 29.710 29.700 0.091 0.000 0.756 76 E HN 0.179 nan 8.360 nan 0.000 0.459 77 L N 0.567 121.818 121.223 0.047 0.000 2.083 77 L HA -0.175 4.165 4.340 0.000 0.000 0.209 77 L C 2.432 179.314 176.870 0.020 0.000 1.083 77 L CA 0.671 55.534 54.840 0.038 0.000 0.752 77 L CB -0.283 41.809 42.059 0.056 0.000 0.899 77 L HN 0.056 nan 8.230 nan 0.000 0.433 78 V N -0.508 119.419 119.914 0.022 0.000 2.343 78 V HA -0.236 3.884 4.120 0.000 0.000 0.247 78 V C 2.646 178.746 176.094 0.010 0.000 1.051 78 V CA 1.446 63.755 62.300 0.015 0.000 1.036 78 V CB -0.606 31.224 31.823 0.012 0.000 0.654 78 V HN 0.405 nan 8.190 nan 0.000 0.451 79 R N -0.181 120.326 120.500 0.012 0.000 2.152 79 R HA 0.017 4.357 4.340 0.000 0.000 0.232 79 R C 1.908 178.206 176.300 -0.003 0.000 1.117 79 R CA 1.047 57.152 56.100 0.007 0.000 0.981 79 R CB -0.631 29.675 30.300 0.011 0.000 0.870 79 R HN 0.449 nan 8.270 nan 0.000 0.451 80 L N -0.516 120.701 121.223 -0.010 0.000 2.591 80 L HA 0.139 4.479 4.340 0.000 0.000 0.228 80 L C 1.027 177.880 176.870 -0.028 0.000 1.133 80 L CA 0.569 55.391 54.840 -0.030 0.000 0.880 80 L CB 0.060 42.085 42.059 -0.057 0.000 1.033 80 L HN 0.373 nan 8.230 nan 0.000 0.450 81 G N -0.323 108.471 108.800 -0.011 0.000 2.179 81 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 81 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 81 G C 0.390 175.290 174.900 0.000 0.000 0.990 81 G CA -0.166 44.930 45.100 -0.006 0.000 0.646 81 G HN 0.431 nan 8.290 nan 0.000 0.517 82 A N 0.075 122.897 122.820 0.004 0.000 2.520 82 A HA 0.683 5.003 4.320 0.000 0.000 0.245 82 A C 1.199 178.795 177.584 0.020 0.000 1.072 82 A CA 1.376 53.423 52.037 0.017 0.000 0.761 82 A CB 0.350 19.366 19.000 0.027 0.000 1.004 82 A HN 0.715 nan 8.150 nan 0.000 0.499 83 R N 1.565 122.079 120.500 0.024 0.000 2.310 83 R HA 0.303 4.643 4.340 0.000 0.000 0.199 83 R C -0.868 175.450 176.300 0.031 0.000 0.891 83 R CA 0.513 56.628 56.100 0.024 0.000 1.060 83 R CB 0.623 30.936 30.300 0.021 0.000 1.188 83 R HN 0.507 nan 8.270 nan 0.000 0.607 84 V N 2.782 122.718 119.914 0.036 0.000 2.443 84 V HA 0.422 4.542 4.120 0.000 0.000 0.293 84 V C -1.388 174.736 176.094 0.049 0.000 1.021 84 V CA -0.786 61.540 62.300 0.042 0.000 0.848 84 V CB 1.661 33.507 31.823 0.039 0.000 0.998 84 V HN 0.054 nan 8.190 nan 0.000 0.424 85 L N 5.924 127.184 121.223 0.060 0.000 2.376 85 L HA 0.685 5.025 4.340 0.000 0.000 0.275 85 L C -0.434 176.485 176.870 0.082 0.000 0.987 85 L CA -0.371 54.509 54.840 0.066 0.000 0.828 85 L CB 2.073 44.171 42.059 0.065 0.000 1.249 85 L HN 0.373 nan 8.230 nan 0.000 0.409 86 V N 3.041 122.995 119.914 0.066 0.000 2.407 86 V HA 0.469 4.589 4.120 0.000 0.000 0.291 86 V C 0.200 176.326 176.094 0.053 0.000 1.018 86 V CA -0.741 61.603 62.300 0.074 0.000 0.842 86 V CB 1.622 33.475 31.823 0.050 0.000 0.996 86 V HN 0.739 nan 8.190 nan 0.000 0.426 87 R N 4.292 124.827 120.500 0.059 0.000 2.491 87 R HA 0.552 4.892 4.340 0.000 0.000 0.283 87 R C -0.739 175.572 176.300 0.019 0.000 1.072 87 R CA -0.179 55.934 56.100 0.022 0.000 1.048 87 R CB 1.117 31.405 30.300 -0.020 0.000 0.983 87 R HN 0.637 nan 8.270 nan 0.000 0.450 88 V N 1.411 121.330 119.914 0.008 0.000 2.638 88 V HA 0.964 5.084 4.120 0.000 0.000 0.306 88 V C -0.048 176.047 176.094 0.002 0.000 1.052 88 V CA -0.024 62.278 62.300 0.004 0.000 0.885 88 V CB 1.336 33.155 31.823 -0.005 0.000 0.999 88 V HN 1.005 nan 8.190 nan 0.000 0.424 89 G N 2.735 111.534 108.800 -0.002 0.000 2.428 89 G HA2 0.717 4.677 3.960 0.000 0.000 0.305 89 G HA3 0.717 4.677 3.960 0.000 0.000 0.305 89 G C -0.569 174.325 174.900 -0.009 0.000 1.260 89 G CA 0.111 45.205 45.100 -0.009 0.000 0.853 89 G HN 1.364 nan 8.290 nan 0.000 0.480 90 T N -2.276 112.270 114.554 -0.012 0.000 2.949 90 T HA 0.910 5.260 4.350 0.000 0.000 0.287 90 T C -0.113 174.596 174.700 0.014 0.000 1.034 90 T CA 0.076 62.174 62.100 -0.003 0.000 1.018 90 T CB 1.866 70.728 68.868 -0.009 0.000 1.135 90 T HN 2.191 nan 8.240 nan 0.000 0.532 91 A N -0.006 122.831 122.820 0.028 0.000 2.574 91 A HA 0.815 5.135 4.320 0.000 0.000 0.297 91 A C -0.111 177.510 177.584 0.062 0.000 1.062 91 A CA -0.631 51.437 52.037 0.051 0.000 0.686 91 A CB 1.202 20.224 19.000 0.036 0.000 1.285 91 A HN 1.360 nan 8.150 nan 0.000 0.403 92 G N 0.592 109.443 108.800 0.086 0.000 2.338 92 G HA2 0.657 4.617 3.960 0.000 0.000 0.298 92 G HA3 0.657 4.617 3.960 0.000 0.000 0.298 92 G C 0.337 175.290 174.900 0.089 0.000 1.140 92 G CA 0.346 45.480 45.100 0.057 0.000 0.860 92 G HN 1.697 nan 8.290 nan 0.000 0.470 93 A N 1.774 124.631 122.820 0.061 0.000 2.511 93 A HA 0.520 4.840 4.320 0.000 0.000 0.242 93 A C 1.576 179.224 177.584 0.107 0.000 1.069 93 A CA 0.459 52.543 52.037 0.078 0.000 0.763 93 A CB 0.571 19.599 19.000 0.046 0.000 1.001 93 A HN 1.567 nan 8.150 nan 0.000 0.498 94 A N 2.187 125.111 122.820 0.174 0.000 2.123 94 A HA 0.383 4.703 4.320 0.000 0.000 0.214 94 A C 1.131 178.799 177.584 0.140 0.000 1.152 94 A CA 1.155 53.333 52.037 0.234 0.000 0.728 94 A CB -0.388 18.840 19.000 0.380 0.000 0.814 94 A HN 1.503 nan 8.150 nan 0.000 0.464 95 S N -2.671 113.086 115.700 0.094 0.000 2.627 95 S HA 0.469 4.939 4.470 0.000 0.000 0.283 95 S C 0.394 175.018 174.600 0.039 0.000 1.127 95 S CA 0.060 58.298 58.200 0.063 0.000 0.863 95 S CB 1.522 64.759 63.200 0.062 0.000 1.121 95 S HN 0.036 nan 8.310 nan 0.000 0.479 96 S N 1.183 116.898 115.700 0.026 0.000 2.507 96 S HA -0.088 4.382 4.470 0.000 0.000 0.235 96 S C 1.450 176.059 174.600 0.015 0.000 0.988 96 S CA 1.120 59.330 58.200 0.016 0.000 0.944 96 S CB -0.512 62.695 63.200 0.011 0.000 0.762 96 S HN 0.879 nan 8.310 nan 0.000 0.526 97 D N 0.941 121.351 120.400 0.018 0.000 2.317 97 D HA -0.053 4.587 4.640 0.000 0.000 0.211 97 D C 0.463 176.771 176.300 0.013 0.000 0.966 97 D CA 0.279 54.287 54.000 0.014 0.000 0.876 97 D CB -0.132 40.675 40.800 0.013 0.000 0.927 97 D HN 0.320 nan 8.370 nan 0.000 0.519 98 L N 1.378 122.612 121.223 0.018 0.000 2.278 98 L HA 0.396 4.736 4.340 0.000 0.000 0.287 98 L C 0.377 177.256 176.870 0.015 0.000 1.072 98 L CA -0.614 54.237 54.840 0.018 0.000 0.819 98 L CB 1.285 43.359 42.059 0.025 0.000 1.176 98 L HN -0.007 nan 8.230 nan 0.000 0.435 99 A N 7.307 130.133 122.820 0.011 0.000 2.304 99 A HA 0.639 4.959 4.320 0.000 0.000 0.301 99 A C -2.278 175.311 177.584 0.007 0.000 1.132 99 A CA -1.543 50.499 52.037 0.008 0.000 0.819 99 A CB 0.188 19.192 19.000 0.007 0.000 1.094 99 A HN 0.454 nan 8.150 nan 0.000 0.492 100 P HA 0.159 nan 4.420 nan 0.000 0.266 100 P C 0.895 178.192 177.300 -0.004 0.000 1.195 100 P CA 1.628 64.728 63.100 -0.000 0.000 0.768 100 P CB 0.889 32.587 31.700 -0.004 0.000 0.838 101 G N 1.878 110.674 108.800 -0.008 0.000 2.258 101 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 101 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 101 G C 0.101 174.998 174.900 -0.005 0.000 1.006 101 G CA -0.232 44.859 45.100 -0.014 0.000 0.620 101 G HN 0.583 nan 8.290 nan 0.000 0.511 102 E N 0.618 120.822 120.200 0.007 0.000 2.415 102 E HA 0.454 4.804 4.350 0.000 0.000 0.262 102 E C 0.467 177.086 176.600 0.031 0.000 1.038 102 E CA -0.012 56.402 56.400 0.022 0.000 0.921 102 E CB 0.703 30.415 29.700 0.021 0.000 0.950 102 E HN 0.409 nan 8.360 nan 0.000 0.438 103 L N 3.147 124.405 121.223 0.059 0.000 2.343 103 L HA 0.488 4.828 4.340 0.000 0.000 0.275 103 L C -0.024 176.890 176.870 0.073 0.000 1.056 103 L CA -0.557 54.325 54.840 0.070 0.000 0.804 103 L CB 0.740 42.864 42.059 0.107 0.000 1.203 103 L HN 0.382 nan 8.230 nan 0.000 0.440 104 I N 2.508 123.109 120.570 0.051 0.000 2.468 104 I HA 0.250 4.420 4.170 0.000 0.000 0.285 104 I C -0.655 175.485 176.117 0.039 0.000 1.039 104 I CA -0.644 60.678 61.300 0.037 0.000 1.074 104 I CB 2.246 40.261 38.000 0.024 0.000 1.228 104 I HN 0.186 nan 8.210 nan 0.000 0.436 105 V N 5.839 125.765 119.914 0.019 0.000 2.368 105 V HA 0.345 4.465 4.120 0.000 0.000 0.266 105 V C 0.804 176.975 176.094 0.128 0.000 1.045 105 V CA -0.559 61.763 62.300 0.035 0.000 0.899 105 V CB 1.204 32.961 31.823 -0.110 0.000 1.006 105 V HN 0.818 nan 8.190 nan 0.000 0.470 106 A N 4.177 127.112 122.820 0.193 0.000 2.438 106 A HA 0.176 4.496 4.320 0.000 0.000 0.280 106 A C 1.150 178.851 177.584 0.195 0.000 1.160 106 A CA -0.046 52.118 52.037 0.213 0.000 0.821 106 A CB 0.119 19.295 19.000 0.295 0.000 1.101 106 A HN 0.949 nan 8.150 nan 0.000 0.515 107 Q N 2.544 122.366 119.800 0.038 0.000 2.331 107 Q HA 0.247 4.587 4.340 0.000 0.000 0.203 107 Q C 0.674 176.444 176.000 -0.383 0.000 0.944 107 Q CA 1.046 56.615 55.803 -0.391 0.000 0.892 107 Q CB 0.144 28.729 28.738 -0.254 0.000 0.983 107 Q HN 0.950 nan 8.270 nan 0.000 0.482 108 G N -0.773 107.973 108.800 -0.090 0.000 2.506 108 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 108 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 108 G C -2.028 172.964 174.900 0.152 0.000 1.425 108 G CA -0.275 44.828 45.100 0.004 0.000 0.788 108 G HN 0.167 nan 8.290 nan 0.000 0.490 109 A N -0.050 122.862 122.820 0.154 0.000 2.385 109 A HA 0.687 5.007 4.320 0.000 0.000 0.290 109 A C -0.326 177.213 177.584 -0.075 0.000 1.094 109 A CA -0.481 51.554 52.037 -0.002 0.000 0.729 109 A CB 1.543 20.491 19.000 -0.087 0.000 1.194 109 A HN 1.497 nan 8.150 nan 0.000 0.442 110 V N 4.941 124.747 119.914 -0.180 0.000 2.540 110 V HA 0.183 4.303 4.120 0.000 0.000 0.297 110 V C -1.729 174.236 176.094 -0.215 0.000 1.024 110 V CA -0.397 61.770 62.300 -0.221 0.000 1.105 110 V CB 0.859 32.430 31.823 -0.420 0.000 0.938 110 V HN 0.766 nan 8.190 nan 0.000 0.482 111 P HA 0.243 nan 4.420 nan 0.000 0.251 111 P C 0.077 177.329 177.300 -0.080 0.000 1.718 111 P CA -0.041 63.019 63.100 -0.066 0.000 1.119 111 P CB 0.380 32.100 31.700 0.032 0.000 1.762 112 L N 1.934 123.076 121.223 -0.134 0.000 2.685 112 L HA 0.171 4.511 4.340 0.000 0.000 0.233 112 L C 1.071 177.920 176.870 -0.035 0.000 1.173 112 L CA -0.048 54.736 54.840 -0.094 0.000 0.961 112 L CB -0.246 41.717 42.059 -0.160 0.000 1.217 112 L HN 0.298 nan 8.230 nan 0.000 0.478 113 D N -0.810 119.572 120.400 -0.029 0.000 2.272 113 D HA 0.164 4.804 4.640 0.000 0.000 0.247 113 D C 0.907 177.211 176.300 0.006 0.000 0.990 113 D CA -0.440 53.555 54.000 -0.009 0.000 0.931 113 D CB 2.302 43.092 40.800 -0.017 0.000 1.195 113 D HN -0.039 nan 8.370 nan 0.000 0.477 114 G N 0.072 108.875 108.800 0.006 0.000 2.712 114 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 114 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 114 G C 1.202 176.102 174.900 0.001 0.000 1.142 114 G CA 0.480 45.582 45.100 0.003 0.000 0.789 114 G HN 0.552 nan 8.290 nan 0.000 0.535 115 T N 1.328 115.891 114.554 0.015 0.000 2.737 115 T HA -0.141 4.209 4.350 0.000 0.000 0.265 115 T C 2.897 177.678 174.700 0.136 0.000 1.038 115 T CA 2.050 64.174 62.100 0.041 0.000 1.144 115 T CB -0.567 68.344 68.868 0.073 0.000 0.866 115 T HN 0.517 nan 8.240 nan 0.000 0.434 116 T N 1.089 115.714 114.554 0.119 0.000 2.788 116 T HA -0.107 4.243 4.350 0.000 0.000 0.268 116 T C 1.986 176.740 174.700 0.090 0.000 1.044 116 T CA 1.032 63.206 62.100 0.124 0.000 1.139 116 T CB -0.305 68.602 68.868 0.064 0.000 0.867 116 T HN 0.274 nan 8.240 nan 0.000 0.454 117 R N 0.934 121.465 120.500 0.052 0.000 2.091 117 R HA -0.155 4.185 4.340 0.000 0.000 0.238 117 R C 2.768 179.077 176.300 0.015 0.000 1.136 117 R CA 1.825 57.943 56.100 0.031 0.000 0.959 117 R CB -0.362 29.950 30.300 0.020 0.000 0.856 117 R HN 0.632 nan 8.270 nan 0.000 0.437 118 Q N -0.750 119.042 119.800 -0.013 0.000 2.046 118 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 118 Q C 1.747 177.710 176.000 -0.062 0.000 0.975 118 Q CA 1.763 57.522 55.803 -0.073 0.000 0.836 118 Q CB -0.161 28.480 28.738 -0.162 0.000 0.896 118 Q HN 0.498 nan 8.270 nan 0.000 0.428 119 Y N 0.114 120.383 120.300 -0.051 0.000 2.224 119 Y HA -0.187 4.363 4.550 0.000 0.000 0.289 119 Y C 1.855 177.705 175.900 -0.083 0.000 1.146 119 Y CA 0.917 58.977 58.100 -0.067 0.000 1.182 119 Y CB 0.202 38.611 38.460 -0.086 0.000 0.983 119 Y HN 0.144 nan 8.280 nan 0.000 0.524 120 L N -0.278 120.989 121.223 0.073 0.000 2.558 120 L HA -0.006 4.334 4.340 0.000 0.000 0.225 120 L C 0.281 177.155 176.870 0.007 0.000 1.128 120 L CA 0.443 55.281 54.840 -0.004 0.000 0.868 120 L CB -0.248 41.788 42.059 -0.038 0.000 1.006 120 L HN 0.208 nan 8.230 nan 0.000 0.454 121 E N -0.147 120.060 120.200 0.011 0.000 2.476 121 E HA -0.271 4.079 4.350 0.000 0.000 0.251 121 E C 1.109 177.715 176.600 0.010 0.000 1.130 121 E CA 0.226 56.628 56.400 0.004 0.000 0.736 121 E CB -1.822 27.881 29.700 0.004 0.000 1.298 121 E HN 0.665 nan 8.360 nan 0.000 0.400 122 G N 0.078 108.887 108.800 0.015 0.000 2.162 122 G HA2 -0.393 3.567 3.960 0.000 0.000 0.260 122 G HA3 -0.393 3.567 3.960 0.000 0.000 0.260 122 G C 0.323 175.243 174.900 0.032 0.000 0.976 122 G CA 0.656 45.769 45.100 0.022 0.000 0.655 122 G HN 0.307 nan 8.290 nan 0.000 0.533 123 R N 0.605 121.125 120.500 0.034 0.000 2.531 123 R HA 0.439 4.779 4.340 0.000 0.000 0.273 123 R C -2.041 174.307 176.300 0.080 0.000 1.070 123 R CA -1.443 54.686 56.100 0.049 0.000 1.112 123 R CB 0.285 30.610 30.300 0.043 0.000 1.049 123 R HN 0.117 nan 8.270 nan 0.000 0.508 124 P HA 0.034 nan 4.420 nan 0.000 0.270 124 P C -1.440 175.986 177.300 0.210 0.000 1.223 124 P CA 0.179 63.347 63.100 0.114 0.000 0.785 124 P CB 0.379 32.126 31.700 0.079 0.000 0.923 125 Y N -0.334 119.974 120.300 0.015 0.000 2.702 125 Y HA 0.522 5.072 4.550 0.000 0.000 0.336 125 Y C -1.709 174.195 175.900 0.008 0.000 1.203 125 Y CA -1.095 57.011 58.100 0.011 0.000 1.072 125 Y CB 0.995 39.463 38.460 0.014 0.000 1.327 125 Y HN 0.407 nan 8.280 nan 0.000 0.456 126 A N 4.539 126.898 122.820 -0.769 0.000 2.709 126 A HA 0.638 4.958 4.320 0.000 0.000 0.332 126 A C -3.028 174.184 177.584 -0.620 0.000 1.241 126 A CA -1.679 50.061 52.037 -0.495 0.000 0.782 126 A CB 0.007 18.793 19.000 -0.356 0.000 1.109 126 A HN 0.363 nan 8.150 nan 0.000 0.472 127 P HA 0.269 nan 4.420 nan 0.000 0.265 127 P C -0.236 177.114 177.300 0.084 0.000 1.222 127 P CA 0.310 63.477 63.100 0.113 0.000 0.767 127 P CB 0.834 32.708 31.700 0.289 0.000 0.801 128 V N 2.172 122.015 119.914 -0.118 0.000 3.007 128 V HA 0.768 4.888 4.120 0.000 0.000 0.311 128 V C -2.581 172.961 176.094 -0.920 0.000 1.120 128 V CA -2.951 59.047 62.300 -0.504 0.000 0.980 128 V CB 2.365 33.951 31.823 -0.397 0.000 1.033 128 V HN 0.259 nan 8.190 nan 0.000 0.429 129 P HA 0.201 nan 4.420 nan 0.000 0.277 129 P C -0.779 176.279 177.300 -0.404 0.000 1.276 129 P CA 0.025 62.493 63.100 -1.052 0.000 0.788 129 P CB 0.684 31.899 31.700 -0.807 0.000 1.114 130 D N 0.255 120.547 120.400 -0.180 0.000 2.424 130 D HA 0.030 4.670 4.640 0.000 0.000 0.244 130 D C -1.125 175.163 176.300 -0.021 0.000 1.134 130 D CA -1.598 52.361 54.000 -0.068 0.000 0.881 130 D CB 0.388 41.185 40.800 -0.006 0.000 1.191 130 D HN 0.130 nan 8.370 nan 0.000 0.445 131 P HA -0.187 nan 4.420 nan 0.000 0.215 131 P C 0.790 178.180 177.300 0.150 0.000 1.153 131 P CA 1.113 64.262 63.100 0.081 0.000 0.853 131 P CB 0.252 31.977 31.700 0.041 0.000 0.788 132 E N -0.216 120.034 120.200 0.083 0.000 2.106 132 E HA -0.071 4.279 4.350 0.000 0.000 0.192 132 E C 2.245 178.890 176.600 0.076 0.000 0.984 132 E CA 0.750 57.191 56.400 0.068 0.000 0.806 132 E CB -0.903 28.820 29.700 0.038 0.000 0.750 132 E HN 0.121 nan 8.360 nan 0.000 0.458 133 V N 1.388 121.352 119.914 0.083 0.000 2.358 133 V HA -0.229 3.891 4.120 0.000 0.000 0.246 133 V C 2.170 178.336 176.094 0.122 0.000 1.047 133 V CA 1.694 64.044 62.300 0.083 0.000 1.035 133 V CB -0.632 31.238 31.823 0.079 0.000 0.658 133 V HN 0.149 nan 8.190 nan 0.000 0.452 134 F N 1.484 121.438 119.950 0.006 0.000 2.095 134 F HA -0.220 4.307 4.527 0.000 0.000 0.298 134 F C 2.630 178.506 175.800 0.127 0.000 1.104 134 F CA 2.333 60.354 58.000 0.035 0.000 1.232 134 F CB -0.453 38.542 39.000 -0.008 0.000 0.987 134 F HN -0.052 nan 8.300 nan 0.000 0.475 135 R N 0.337 120.854 120.500 0.028 0.000 2.081 135 R HA -0.155 4.185 4.340 0.000 0.000 0.235 135 R C 2.338 178.593 176.300 -0.074 0.000 1.131 135 R CA 1.373 57.433 56.100 -0.067 0.000 0.960 135 R CB -0.699 29.611 30.300 0.017 0.000 0.856 135 R HN 0.411 nan 8.270 nan 0.000 0.436 136 A N 1.106 123.910 122.820 -0.026 0.000 1.902 136 A HA -0.127 4.193 4.320 0.000 0.000 0.217 136 A C 2.220 179.787 177.584 -0.029 0.000 1.181 136 A CA 1.168 53.191 52.037 -0.023 0.000 0.623 136 A CB -0.524 18.477 19.000 0.002 0.000 0.818 136 A HN 0.337 nan 8.150 nan 0.000 0.443 137 L N -2.141 119.065 121.223 -0.028 0.000 2.017 137 L HA -0.218 4.122 4.340 0.000 0.000 0.208 137 L C 2.626 179.469 176.870 -0.046 0.000 1.073 137 L CA 1.509 56.328 54.840 -0.035 0.000 0.745 137 L CB -0.511 41.537 42.059 -0.019 0.000 0.894 137 L HN 0.724 nan 8.230 nan 0.000 0.432 138 W N 1.508 122.607 121.300 -0.335 0.000 2.355 138 W HA -0.165 4.495 4.660 0.000 0.000 0.309 138 W C 2.733 179.092 176.519 -0.267 0.000 1.206 138 W CA 1.442 58.574 57.345 -0.355 0.000 1.284 138 W CB -0.485 28.697 29.460 -0.464 0.000 1.145 138 W HN 0.037 nan 8.180 nan 0.000 0.502 139 R N -0.437 120.046 120.500 -0.027 0.000 2.073 139 R HA -0.159 4.181 4.340 0.000 0.000 0.234 139 R C 2.281 178.536 176.300 -0.074 0.000 1.134 139 R CA 1.422 57.459 56.100 -0.106 0.000 0.952 139 R CB -0.446 29.781 30.300 -0.121 0.000 0.850 139 R HN -0.078 nan 8.270 nan 0.000 0.433 140 R N 0.495 120.958 120.500 -0.062 0.000 2.081 140 R HA -0.045 4.295 4.340 0.000 0.000 0.235 140 R C 2.191 178.431 176.300 -0.099 0.000 1.131 140 R CA 1.530 57.592 56.100 -0.063 0.000 0.960 140 R CB -0.948 29.331 30.300 -0.035 0.000 0.856 140 R HN 0.260 nan 8.270 nan 0.000 0.436 141 A N 1.291 124.031 122.820 -0.133 0.000 1.908 141 A HA -0.199 4.121 4.320 0.000 0.000 0.218 141 A C 2.073 179.557 177.584 -0.167 0.000 1.181 141 A CA 1.650 53.557 52.037 -0.216 0.000 0.627 141 A CB -0.356 18.300 19.000 -0.574 0.000 0.818 141 A HN 0.400 nan 8.150 nan 0.000 0.445 142 E N -0.510 119.635 120.200 -0.091 0.000 2.072 142 E HA -0.041 4.309 4.350 0.000 0.000 0.190 142 E C 2.344 178.928 176.600 -0.027 0.000 0.982 142 E CA 0.806 57.237 56.400 0.052 0.000 0.803 142 E CB -0.270 29.475 29.700 0.074 0.000 0.755 142 E HN 0.611 nan 8.360 nan 0.000 0.453 143 A N 1.089 123.865 122.820 -0.073 0.000 1.933 143 A HA -0.131 4.189 4.320 0.000 0.000 0.218 143 A C 2.069 179.568 177.584 -0.141 0.000 1.175 143 A CA 1.029 53.015 52.037 -0.086 0.000 0.628 143 A CB -0.459 18.496 19.000 -0.075 0.000 0.814 143 A HN 0.145 nan 8.150 nan 0.000 0.444 144 L N -1.121 119.953 121.223 -0.248 0.000 2.554 144 L HA 0.166 4.506 4.340 0.000 0.000 0.226 144 L C 1.594 178.122 176.870 -0.569 0.000 1.137 144 L CA 0.436 54.978 54.840 -0.497 0.000 0.863 144 L CB -0.339 41.231 42.059 -0.815 0.000 0.985 144 L HN 0.566 nan 8.230 nan 0.000 0.451 145 G N -0.160 108.489 108.800 -0.251 0.000 2.221 145 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 145 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 145 G C -0.068 174.892 174.900 0.101 0.000 1.041 145 G CA -0.196 44.870 45.100 -0.056 0.000 0.807 145 G HN 0.430 nan 8.290 nan 0.000 0.502 146 Y N 0.752 121.128 120.300 0.127 0.000 2.341 146 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 146 Y C -1.375 174.677 175.900 0.253 0.000 0.997 146 Y CA -2.553 55.632 58.100 0.141 0.000 1.149 146 Y CB 1.470 39.991 38.460 0.101 0.000 1.171 146 Y HN 0.060 nan 8.280 nan 0.000 0.494 147 P HA -0.039 nan 4.420 nan 0.000 0.266 147 P C -0.976 176.470 177.300 0.244 0.000 1.195 147 P CA 0.859 64.080 63.100 0.201 0.000 0.768 147 P CB 0.699 32.460 31.700 0.102 0.000 0.838 148 H N 0.406 119.515 119.070 0.065 0.000 3.003 148 H HA 0.514 5.070 4.556 0.000 0.000 0.327 148 H C -0.840 174.477 175.328 -0.018 0.000 1.353 148 H CA -1.019 55.045 56.048 0.026 0.000 1.142 148 H CB 0.933 30.713 29.762 0.029 0.000 1.864 148 H HN 0.246 nan 8.280 nan 0.000 0.529 149 R N 0.744 121.242 120.500 -0.004 0.000 2.778 149 R HA 0.632 4.972 4.340 0.000 0.000 0.277 149 R C -0.832 175.416 176.300 -0.087 0.000 0.977 149 R CA -1.174 54.879 56.100 -0.078 0.000 0.950 149 R CB 2.542 32.818 30.300 -0.040 0.000 1.165 149 R HN 0.430 nan 8.270 nan 0.000 0.474 150 V N 0.964 120.768 119.914 -0.183 0.000 2.483 150 V HA 0.835 4.955 4.120 0.000 0.000 0.297 150 V C 0.410 176.424 176.094 -0.134 0.000 1.027 150 V CA -0.360 61.780 62.300 -0.267 0.000 0.855 150 V CB 1.549 32.913 31.823 -0.765 0.000 0.995 150 V HN 1.024 nan 8.190 nan 0.000 0.424 151 G N 3.529 112.300 108.800 -0.048 0.000 2.335 151 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 151 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 151 G C -1.632 173.257 174.900 -0.018 0.000 1.261 151 G CA -0.970 44.111 45.100 -0.031 0.000 0.871 151 G HN 0.553 nan 8.290 nan 0.000 0.491 152 L N 0.630 121.838 121.223 -0.026 0.000 2.395 152 L HA 0.634 4.974 4.340 0.000 0.000 0.269 152 L C 0.780 177.608 176.870 -0.071 0.000 1.133 152 L CA -0.775 54.041 54.840 -0.041 0.000 0.812 152 L CB 1.288 43.323 42.059 -0.040 0.000 1.125 152 L HN 0.655 nan 8.230 nan 0.000 0.452 153 V N -0.486 119.363 119.914 -0.108 0.000 3.126 153 V HA 0.971 5.091 4.120 0.000 0.000 0.314 153 V C -0.492 175.402 176.094 -0.332 0.000 1.138 153 V CA -0.850 61.335 62.300 -0.193 0.000 1.034 153 V CB 1.790 33.535 31.823 -0.129 0.000 1.075 153 V HN 0.805 nan 8.190 nan 0.000 0.442 154 A N 0.831 123.321 122.820 -0.551 0.000 2.343 154 A HA 0.810 5.130 4.320 0.000 0.000 0.308 154 A C -0.191 177.108 177.584 -0.474 0.000 1.092 154 A CA -0.471 51.143 52.037 -0.705 0.000 0.751 154 A CB 1.438 19.599 19.000 -1.399 0.000 1.203 154 A HN 0.976 nan 8.150 nan 0.000 0.452 155 S N 2.049 117.560 115.700 -0.315 0.000 2.422 155 S HA 0.446 4.916 4.470 0.000 0.000 0.298 155 S C -0.032 174.496 174.600 -0.121 0.000 1.118 155 S CA -0.538 57.554 58.200 -0.180 0.000 1.083 155 S CB 0.517 63.618 63.200 -0.165 0.000 0.971 155 S HN 0.798 nan 8.310 nan 0.000 0.478 156 E N 2.059 122.243 120.200 -0.026 0.000 2.299 156 E HA 0.519 4.869 4.350 0.000 0.000 0.260 156 E C -0.796 175.822 176.600 0.030 0.000 0.944 156 E CA -0.870 55.544 56.400 0.022 0.000 0.815 156 E CB 0.940 30.710 29.700 0.117 0.000 1.252 156 E HN 0.196 nan 8.360 nan 0.000 0.418 157 D N 0.070 120.491 120.400 0.035 0.000 2.431 157 D HA 0.150 4.790 4.640 0.000 0.000 0.235 157 D C 0.036 176.374 176.300 0.062 0.000 0.980 157 D CA 0.629 54.651 54.000 0.037 0.000 0.912 157 D CB 0.428 41.244 40.800 0.026 0.000 1.056 157 D HN 0.496 nan 8.370 nan 0.000 0.494 158 A N 0.729 123.588 122.820 0.064 0.000 2.774 158 A HA 0.234 4.554 4.320 0.000 0.000 0.326 158 A C 0.572 178.199 177.584 0.073 0.000 1.478 158 A CA -0.525 51.562 52.037 0.084 0.000 1.099 158 A CB -0.698 18.343 19.000 0.068 0.000 1.148 158 A HN 0.063 nan 8.150 nan 0.000 0.519 159 F N 2.179 122.078 119.950 -0.085 0.000 2.087 159 F HA -0.265 4.262 4.527 0.000 0.000 0.299 159 F C 1.191 176.803 175.800 -0.312 0.000 1.100 159 F CA 2.248 60.106 58.000 -0.237 0.000 1.226 159 F CB -0.144 38.642 39.000 -0.357 0.000 0.983 159 F HN 0.669 nan 8.300 nan 0.000 0.479 160 Y N -0.705 119.657 120.300 0.103 0.000 2.470 160 Y HA 0.300 4.850 4.550 0.000 0.000 0.302 160 Y C 1.734 177.605 175.900 -0.049 0.000 1.194 160 Y CA 0.049 58.146 58.100 -0.005 0.000 1.271 160 Y CB -0.384 38.131 38.460 0.092 0.000 1.092 160 Y HN 0.170 nan 8.280 nan 0.000 0.513 161 A N -0.997 121.841 122.820 0.030 0.000 1.963 161 A HA 0.069 4.389 4.320 0.000 0.000 0.207 161 A C 1.219 178.772 177.584 -0.051 0.000 1.243 161 A CA 0.225 52.270 52.037 0.014 0.000 0.728 161 A CB -0.405 18.613 19.000 0.030 0.000 0.895 161 A HN 0.125 nan 8.150 nan 0.000 0.467 162 T N 2.755 117.228 114.554 -0.135 0.000 2.829 162 T HA 0.355 4.705 4.350 0.000 0.000 0.293 162 T C 0.535 175.105 174.700 -0.217 0.000 0.970 162 T CA 0.734 62.712 62.100 -0.204 0.000 1.168 162 T CB 0.153 68.784 68.868 -0.395 0.000 0.911 162 T HN 0.587 nan 8.240 nan 0.000 0.535 163 T N 1.953 116.423 114.554 -0.140 0.000 2.918 163 T HA 0.347 4.697 4.350 0.000 0.000 0.283 163 T C -1.869 172.749 174.700 -0.137 0.000 1.001 163 T CA -2.190 59.841 62.100 -0.115 0.000 1.041 163 T CB 1.271 70.103 68.868 -0.059 0.000 1.028 163 T HN 0.091 nan 8.240 nan 0.000 0.511 164 P HA -0.088 nan 4.420 nan 0.000 0.216 164 P C 1.480 178.749 177.300 -0.052 0.000 1.150 164 P CA 0.806 63.848 63.100 -0.096 0.000 0.837 164 P CB 0.121 31.781 31.700 -0.068 0.000 0.786 165 E N 0.313 120.492 120.200 -0.035 0.000 2.077 165 E HA -0.225 4.125 4.350 0.000 0.000 0.193 165 E C 1.713 178.317 176.600 0.008 0.000 0.989 165 E CA 1.210 57.603 56.400 -0.011 0.000 0.800 165 E CB -0.172 29.520 29.700 -0.013 0.000 0.746 165 E HN 0.316 nan 8.360 nan 0.000 0.452 166 E N 0.284 120.486 120.200 0.004 0.000 2.077 166 E HA -0.174 4.176 4.350 0.000 0.000 0.193 166 E C 2.067 178.775 176.600 0.181 0.000 0.989 166 E CA 0.893 57.331 56.400 0.063 0.000 0.800 166 E CB -0.147 29.595 29.700 0.069 0.000 0.746 166 E HN 0.313 nan 8.360 nan 0.000 0.452 167 A N 1.617 124.463 122.820 0.044 0.000 1.883 167 A HA -0.206 4.114 4.320 0.000 0.000 0.217 167 A C 2.088 179.840 177.584 0.281 0.000 1.186 167 A CA 1.442 53.531 52.037 0.086 0.000 0.624 167 A CB -0.416 18.464 19.000 -0.200 0.000 0.822 167 A HN 0.073 nan 8.150 nan 0.000 0.444 168 R N -0.651 119.934 120.500 0.142 0.000 2.148 168 R HA 0.006 4.346 4.340 0.000 0.000 0.227 168 R C 2.378 178.765 176.300 0.145 0.000 1.103 168 R CA 0.908 57.087 56.100 0.132 0.000 0.983 168 R CB -0.372 29.966 30.300 0.063 0.000 0.874 168 R HN 0.535 nan 8.270 nan 0.000 0.451 169 A N 0.202 123.096 122.820 0.124 0.000 1.898 169 A HA -0.162 4.158 4.320 0.000 0.000 0.216 169 A C 1.631 179.306 177.584 0.152 0.000 1.181 169 A CA 0.911 52.987 52.037 0.064 0.000 0.620 169 A CB -0.763 18.197 19.000 -0.066 0.000 0.819 169 A HN 0.442 nan 8.150 nan 0.000 0.442 170 W N -0.260 121.183 121.300 0.238 0.000 2.425 170 W HA 0.009 4.669 4.660 0.000 0.000 0.277 170 W C 2.629 179.292 176.519 0.241 0.000 1.231 170 W CA 1.035 58.536 57.345 0.261 0.000 1.248 170 W CB 0.030 29.660 29.460 0.284 0.000 1.117 170 W HN 0.406 nan 8.180 nan 0.000 0.568 171 A N 0.477 123.537 122.820 0.399 0.000 1.972 171 A HA -0.174 4.146 4.320 0.000 0.000 0.219 171 A C 1.878 179.554 177.584 0.153 0.000 1.169 171 A CA 1.224 53.406 52.037 0.242 0.000 0.635 171 A CB -0.577 18.528 19.000 0.175 0.000 0.810 171 A HN 0.313 nan 8.150 nan 0.000 0.446 172 R N -2.111 118.460 120.500 0.119 0.000 2.280 172 R HA -0.057 4.283 4.340 0.000 0.000 0.207 172 R C 0.370 176.512 176.300 -0.264 0.000 1.043 172 R CA 0.949 56.999 56.100 -0.083 0.000 1.006 172 R CB -0.214 29.993 30.300 -0.155 0.000 0.885 172 R HN 0.704 nan 8.270 nan 0.000 0.467 173 Y N -1.019 119.325 120.300 0.072 0.000 2.555 173 Y HA 0.250 4.800 4.550 0.000 0.000 0.259 173 Y C 1.443 177.402 175.900 0.100 0.000 1.179 173 Y CA 0.264 58.415 58.100 0.085 0.000 1.230 173 Y CB 1.309 39.842 38.460 0.122 0.000 1.146 173 Y HN 0.203 nan 8.280 nan 0.000 0.526 174 G N -0.363 108.533 108.800 0.159 0.000 2.195 174 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 174 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 174 G C -0.154 174.801 174.900 0.091 0.000 0.990 174 G CA -0.037 45.125 45.100 0.102 0.000 0.639 174 G HN 0.044 nan 8.290 nan 0.000 0.514 175 V N 2.570 122.569 119.914 0.140 0.000 2.446 175 V HA 0.309 4.429 4.120 0.000 0.000 0.276 175 V C 1.884 178.006 176.094 0.047 0.000 1.030 175 V CA 0.413 62.734 62.300 0.034 0.000 1.033 175 V CB 1.104 32.914 31.823 -0.021 0.000 0.993 175 V HN 0.327 nan 8.190 nan 0.000 0.477 176 L N 4.026 125.249 121.223 0.000 0.000 2.162 176 L HA 0.395 4.735 4.340 0.000 0.000 0.205 176 L C 0.987 177.887 176.870 0.051 0.000 1.086 176 L CA 1.138 55.994 54.840 0.028 0.000 0.778 176 L CB -0.101 41.963 42.059 0.007 0.000 0.928 176 L HN 0.774 nan 8.230 nan 0.000 0.446 177 A N -1.308 121.516 122.820 0.006 0.000 2.610 177 A HA 0.655 4.975 4.320 0.000 0.000 0.291 177 A C -1.841 175.731 177.584 -0.019 0.000 1.086 177 A CA -0.483 51.603 52.037 0.081 0.000 0.677 177 A CB 0.886 19.921 19.000 0.058 0.000 1.278 177 A HN -0.084 nan 8.150 nan 0.000 0.414 178 F N 0.732 120.645 119.950 -0.061 0.000 2.469 178 F HA 0.640 5.167 4.527 0.000 0.000 0.332 178 F C 0.600 176.363 175.800 -0.061 0.000 1.103 178 F CA 0.018 57.964 58.000 -0.091 0.000 0.979 178 F CB 2.235 41.165 39.000 -0.115 0.000 1.137 178 F HN 0.814 nan 8.300 nan 0.000 0.463 179 E N 0.770 121.006 120.200 0.060 0.000 2.433 179 E HA 0.621 4.971 4.350 0.000 0.000 0.264 179 E C -1.047 175.563 176.600 0.016 0.000 0.960 179 E CA -0.803 55.619 56.400 0.038 0.000 0.866 179 E CB 1.432 31.120 29.700 -0.020 0.000 1.615 179 E HN 0.472 nan 8.360 nan 0.000 0.442 180 M N -0.202 119.392 119.600 -0.010 0.000 2.747 180 M HA 0.382 4.862 4.480 0.000 0.000 0.402 180 M C -0.599 175.665 176.300 -0.060 0.000 1.238 180 M CA 0.151 55.438 55.300 -0.021 0.000 0.877 180 M CB 0.681 33.288 32.600 0.011 0.000 1.424 180 M HN 0.541 nan 8.290 nan 0.000 0.511 181 E N -0.152 119.987 120.200 -0.102 0.000 2.652 181 E HA 0.300 4.650 4.350 0.000 0.000 0.197 181 E C 1.744 178.215 176.600 -0.215 0.000 0.936 181 E CA 0.600 56.926 56.400 -0.124 0.000 1.638 181 E CB 0.048 29.688 29.700 -0.099 0.000 1.884 181 E HN 0.316 nan 8.360 nan 0.000 1.005 182 A N 1.401 124.033 122.820 -0.314 0.000 1.892 182 A HA -0.275 4.045 4.320 0.000 0.000 0.218 182 A C 2.264 179.406 177.584 -0.736 0.000 1.188 182 A CA 2.598 54.250 52.037 -0.642 0.000 0.631 182 A CB -1.096 17.485 19.000 -0.698 0.000 0.822 182 A HN 0.321 nan 8.150 nan 0.000 0.447 183 S N 0.455 115.920 115.700 -0.391 0.000 2.365 183 S HA -0.142 4.328 4.470 0.000 0.000 0.225 183 S C 2.126 176.670 174.600 -0.094 0.000 1.039 183 S CA 1.886 59.976 58.200 -0.183 0.000 1.033 183 S CB -0.992 62.157 63.200 -0.084 0.000 0.887 183 S HN 1.103 nan 8.310 nan 0.000 0.447 184 A N 1.895 124.653 122.820 -0.103 0.000 1.902 184 A HA 0.083 4.403 4.320 0.000 0.000 0.217 184 A C 2.281 179.822 177.584 -0.071 0.000 1.181 184 A CA 1.594 53.597 52.037 -0.056 0.000 0.623 184 A CB -0.946 18.043 19.000 -0.020 0.000 0.818 184 A HN 0.565 nan 8.150 nan 0.000 0.443 185 L N -0.727 120.425 121.223 -0.117 0.000 2.012 185 L HA -0.118 4.222 4.340 0.000 0.000 0.210 185 L C 2.292 179.235 176.870 0.121 0.000 1.073 185 L CA 1.946 56.757 54.840 -0.049 0.000 0.748 185 L CB -0.785 41.205 42.059 -0.115 0.000 0.891 185 L HN 0.477 nan 8.230 nan 0.000 0.431 186 F N -1.463 118.485 119.950 -0.004 0.000 2.102 186 F HA -0.256 4.271 4.527 0.000 0.000 0.298 186 F C 2.375 178.199 175.800 0.040 0.000 1.105 186 F CA 0.674 58.684 58.000 0.016 0.000 1.239 186 F CB -0.375 38.635 39.000 0.016 0.000 0.991 186 F HN 0.251 nan 8.300 nan 0.000 0.474 187 L N 0.848 122.208 121.223 0.228 0.000 2.012 187 L HA -0.201 4.139 4.340 0.000 0.000 0.210 187 L C 2.014 178.840 176.870 -0.073 0.000 1.073 187 L CA 1.728 56.609 54.840 0.068 0.000 0.748 187 L CB -0.867 41.130 42.059 -0.104 0.000 0.891 187 L HN 0.089 nan 8.230 nan 0.000 0.431 188 L N -0.642 120.510 121.223 -0.118 0.000 2.201 188 L HA -0.089 4.251 4.340 0.000 0.000 0.212 188 L C 2.494 179.333 176.870 -0.052 0.000 1.105 188 L CA 0.947 55.691 54.840 -0.160 0.000 0.775 188 L CB -1.270 40.691 42.059 -0.164 0.000 0.913 188 L HN 0.488 nan 8.230 nan 0.000 0.440 189 G N -0.226 108.589 108.800 0.025 0.000 2.421 189 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 189 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 189 G C 1.753 176.666 174.900 0.023 0.000 1.171 189 G CA 0.313 45.439 45.100 0.044 0.000 0.775 189 G HN 0.148 nan 8.290 nan 0.000 0.543 190 R N -0.181 120.339 120.500 0.035 0.000 2.073 190 R HA 0.192 4.532 4.340 0.000 0.000 0.229 190 R C 2.693 178.990 176.300 -0.005 0.000 1.120 190 R CA 0.739 56.858 56.100 0.032 0.000 0.967 190 R CB -0.813 29.544 30.300 0.095 0.000 0.862 190 R HN 0.416 nan 8.270 nan 0.000 0.436 191 M N 0.344 119.914 119.600 -0.051 0.000 2.117 191 M HA -0.114 4.366 4.480 0.000 0.000 0.262 191 M C 1.514 177.784 176.300 -0.051 0.000 1.065 191 M CA 1.576 56.829 55.300 -0.079 0.000 1.114 191 M CB -0.047 32.453 32.600 -0.166 0.000 1.361 191 M HN -0.119 nan 8.290 nan 0.000 0.408 192 R N -0.033 120.439 120.500 -0.047 0.000 2.334 192 R HA 0.226 4.566 4.340 0.000 0.000 0.216 192 R C 0.864 177.159 176.300 -0.008 0.000 0.905 192 R CA 0.558 56.643 56.100 -0.025 0.000 1.064 192 R CB -0.547 29.738 30.300 -0.026 0.000 1.046 192 R HN 0.560 nan 8.270 nan 0.000 0.508 193 G N 1.508 110.306 108.800 -0.004 0.000 2.246 193 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 193 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 193 G C 0.184 175.089 174.900 0.009 0.000 1.055 193 G CA 0.552 45.654 45.100 0.004 0.000 0.851 193 G HN 0.287 nan 8.290 nan 0.000 0.500 194 V N -4.079 115.842 119.914 0.012 0.000 3.046 194 V HA 0.894 5.014 4.120 0.000 0.000 0.316 194 V C 0.329 176.439 176.094 0.027 0.000 1.104 194 V CA -1.985 60.327 62.300 0.020 0.000 1.006 194 V CB 1.645 33.481 31.823 0.022 0.000 1.058 194 V HN 0.334 nan 8.190 nan 0.000 0.440 195 R N 1.467 121.986 120.500 0.032 0.000 2.254 195 R HA 0.688 5.028 4.340 0.000 0.000 0.318 195 R C -0.138 176.196 176.300 0.057 0.000 1.031 195 R CA 0.010 56.131 56.100 0.036 0.000 0.905 195 R CB 1.560 31.880 30.300 0.033 0.000 1.050 195 R HN 1.068 nan 8.270 nan 0.000 0.456 196 T N -1.146 113.450 114.554 0.070 0.000 2.901 196 T HA 0.850 5.200 4.350 0.000 0.000 0.293 196 T C -0.023 174.763 174.700 0.144 0.000 1.084 196 T CA -0.891 61.289 62.100 0.134 0.000 1.008 196 T CB 2.461 71.466 68.868 0.228 0.000 1.170 196 T HN 0.661 nan 8.240 nan 0.000 0.509 197 G N -0.737 108.213 108.800 0.250 0.000 2.623 197 G HA2 0.807 4.767 3.960 0.000 0.000 0.290 197 G HA3 0.807 4.767 3.960 0.000 0.000 0.290 197 G C -1.767 173.353 174.900 0.367 0.000 1.437 197 G CA -0.503 44.766 45.100 0.282 0.000 0.798 197 G HN 1.323 nan 8.290 nan 0.000 0.488 198 A N -0.221 122.816 122.820 0.361 0.000 2.517 198 A HA 0.801 5.121 4.320 0.000 0.000 0.297 198 A C -1.472 176.211 177.584 0.164 0.000 1.050 198 A CA -0.477 51.697 52.037 0.229 0.000 0.694 198 A CB 1.525 20.637 19.000 0.187 0.000 1.277 198 A HN 1.573 nan 8.150 nan 0.000 0.400 199 I N 2.488 123.110 120.570 0.087 0.000 2.569 199 I HA 0.698 4.868 4.170 0.000 0.000 0.290 199 I C -1.767 174.370 176.117 0.034 0.000 1.088 199 I CA -0.958 60.377 61.300 0.058 0.000 1.047 199 I CB 1.457 39.479 38.000 0.037 0.000 1.237 199 I HN 0.676 nan 8.210 nan 0.000 0.421 200 L N 6.706 127.947 121.223 0.030 0.000 2.309 200 L HA 0.878 5.218 4.340 0.000 0.000 0.261 200 L C -0.538 176.342 176.870 0.017 0.000 1.021 200 L CA -0.822 54.028 54.840 0.017 0.000 0.823 200 L CB 1.953 44.019 42.059 0.012 0.000 1.366 200 L HN 0.631 nan 8.230 nan 0.000 0.423 201 A N 0.937 123.761 122.820 0.008 0.000 2.318 201 A HA 0.674 4.994 4.320 0.000 0.000 0.317 201 A C -0.636 176.950 177.584 0.004 0.000 1.159 201 A CA -0.550 51.489 52.037 0.003 0.000 0.799 201 A CB 1.275 20.268 19.000 -0.011 0.000 1.194 201 A HN 0.364 nan 8.150 nan 0.000 0.479 202 V N 3.400 123.319 119.914 0.009 0.000 2.450 202 V HA 0.085 4.205 4.120 0.000 0.000 0.281 202 V C 1.470 177.567 176.094 0.004 0.000 1.019 202 V CA 1.193 63.501 62.300 0.013 0.000 1.062 202 V CB 0.514 32.347 31.823 0.016 0.000 0.979 202 V HN 1.117 nan 8.190 nan 0.000 0.477 203 S N 3.090 118.795 115.700 0.008 0.000 2.503 203 S HA 0.148 4.618 4.470 0.000 0.000 0.215 203 S C 0.512 175.116 174.600 0.006 0.000 1.003 203 S CA 0.059 58.259 58.200 0.001 0.000 0.910 203 S CB -0.011 63.189 63.200 0.001 0.000 0.790 203 S HN 0.924 nan 8.310 nan 0.000 0.514 204 N N 0.453 119.160 118.700 0.013 0.000 3.348 204 N HA 0.171 4.912 4.740 0.000 0.000 0.233 204 N C -2.061 173.453 175.510 0.006 0.000 1.440 204 N CA -0.774 52.281 53.050 0.009 0.000 0.887 204 N CB 0.766 39.261 38.487 0.012 0.000 1.410 204 N HN 0.091 nan 8.380 nan 0.000 0.502 205 R N 0.915 121.414 120.500 -0.001 0.000 2.229 205 R HA 0.500 4.840 4.340 0.000 0.000 0.332 205 R C 0.613 176.896 176.300 -0.028 0.000 0.989 205 R CA -0.667 55.431 56.100 -0.004 0.000 0.842 205 R CB 1.054 31.354 30.300 -0.000 0.000 1.119 205 R HN 0.474 nan 8.270 nan 0.000 0.456 214 P HA -0.300 nan 4.420 nan 0.000 0.214 214 P C 1.302 178.572 177.300 -0.051 0.000 1.164 214 P CA 1.643 64.717 63.100 -0.044 0.000 0.942 214 P CB 0.559 32.237 31.700 -0.036 0.000 0.791 215 E N -0.200 119.978 120.200 -0.036 0.000 2.153 215 E HA -0.105 4.245 4.350 0.000 0.000 0.194 215 E C 1.941 178.521 176.600 -0.034 0.000 0.988 215 E CA 0.855 57.236 56.400 -0.032 0.000 0.811 215 E CB -1.042 28.648 29.700 -0.016 0.000 0.746 215 E HN 0.028 nan 8.360 nan 0.000 0.466 216 V N 0.548 120.444 119.914 -0.030 0.000 2.261 216 V HA -0.223 3.898 4.120 0.000 0.000 0.246 216 V C 2.372 178.442 176.094 -0.039 0.000 1.047 216 V CA 1.714 63.998 62.300 -0.028 0.000 1.015 216 V CB -0.671 31.140 31.823 -0.020 0.000 0.642 216 V HN 0.320 nan 8.190 nan 0.000 0.446 217 L N 0.074 121.268 121.223 -0.047 0.000 2.027 217 L HA -0.152 4.188 4.340 0.000 0.000 0.206 217 L C 2.457 179.276 176.870 -0.086 0.000 1.074 217 L CA 2.134 56.938 54.840 -0.059 0.000 0.745 217 L CB -0.940 41.081 42.059 -0.062 0.000 0.898 217 L HN 0.362 nan 8.230 nan 0.000 0.433 218 Q N -0.044 119.691 119.800 -0.108 0.000 2.096 218 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 218 Q C 2.169 178.117 176.000 -0.088 0.000 0.982 218 Q CA 2.099 57.807 55.803 -0.157 0.000 0.850 218 Q CB -0.351 28.287 28.738 -0.168 0.000 0.901 218 Q HN 0.604 nan 8.270 nan 0.000 0.422 219 E N -0.902 119.268 120.200 -0.050 0.000 2.110 219 E HA -0.076 4.274 4.350 0.000 0.000 0.193 219 E C 1.782 178.347 176.600 -0.057 0.000 0.988 219 E CA 1.624 58.005 56.400 -0.031 0.000 0.804 219 E CB -0.927 28.751 29.700 -0.037 0.000 0.745 219 E HN 0.441 nan 8.360 nan 0.000 0.458 220 G N 0.001 108.765 108.800 -0.060 0.000 2.402 220 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 220 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 220 G C 1.733 176.610 174.900 -0.038 0.000 1.162 220 G CA 0.945 46.009 45.100 -0.060 0.000 0.777 220 G HN 0.257 nan 8.290 nan 0.000 0.539 221 V N 0.608 120.501 119.914 -0.036 0.000 2.343 221 V HA -0.142 3.978 4.120 0.000 0.000 0.247 221 V C 2.790 178.958 176.094 0.123 0.000 1.051 221 V CA 2.029 64.325 62.300 -0.006 0.000 1.036 221 V CB -0.439 31.317 31.823 -0.112 0.000 0.654 221 V HN 0.374 nan 8.190 nan 0.000 0.451 222 R N 0.010 120.628 120.500 0.197 0.000 2.081 222 R HA -0.160 4.180 4.340 0.000 0.000 0.235 222 R C 2.568 179.007 176.300 0.233 0.000 1.131 222 R CA 1.652 58.020 56.100 0.446 0.000 0.960 222 R CB -0.157 30.395 30.300 0.420 0.000 0.856 222 R HN 0.449 nan 8.270 nan 0.000 0.436 223 R N 0.170 120.675 120.500 0.009 0.000 2.073 223 R HA -0.147 4.193 4.340 0.000 0.000 0.234 223 R C 2.460 178.775 176.300 0.026 0.000 1.134 223 R CA 1.894 57.905 56.100 -0.147 0.000 0.952 223 R CB -0.456 29.519 30.300 -0.541 0.000 0.850 223 R HN 0.344 nan 8.270 nan 0.000 0.433 224 M N 0.831 120.436 119.600 0.008 0.000 2.108 224 M HA -0.174 4.306 4.480 0.000 0.000 0.261 224 M C 1.892 178.171 176.300 -0.035 0.000 1.066 224 M CA 1.776 57.083 55.300 0.011 0.000 1.107 224 M CB -0.017 32.587 32.600 0.007 0.000 1.356 224 M HN -0.011 nan 8.290 nan 0.000 0.406 225 V N 0.777 120.642 119.914 -0.082 0.000 2.358 225 V HA -0.256 3.864 4.120 0.000 0.000 0.246 225 V C 2.345 178.180 176.094 -0.431 0.000 1.047 225 V CA 2.344 64.463 62.300 -0.302 0.000 1.035 225 V CB -0.973 30.557 31.823 -0.488 0.000 0.658 225 V HN 0.615 nan 8.190 nan 0.000 0.452 226 E N 0.068 120.109 120.200 -0.266 0.000 2.085 226 E HA -0.206 4.144 4.350 0.000 0.000 0.194 226 E C 2.222 178.807 176.600 -0.024 0.000 0.994 226 E CA 1.726 58.079 56.400 -0.078 0.000 0.801 226 E CB -0.036 29.832 29.700 0.280 0.000 0.743 226 E HN 0.407 nan 8.360 nan 0.000 0.453 227 V N 1.154 121.094 119.914 0.044 0.000 2.295 227 V HA -0.283 3.837 4.120 0.000 0.000 0.246 227 V C 2.445 178.518 176.094 -0.035 0.000 1.049 227 V CA 1.864 64.184 62.300 0.034 0.000 1.024 227 V CB -0.767 31.095 31.823 0.065 0.000 0.648 227 V HN 0.452 nan 8.190 nan 0.000 0.447 228 A N -0.418 122.355 122.820 -0.078 0.000 1.902 228 A HA -0.161 4.159 4.320 0.000 0.000 0.217 228 A C 2.217 179.723 177.584 -0.131 0.000 1.181 228 A CA 1.811 53.795 52.037 -0.088 0.000 0.623 228 A CB -0.527 18.415 19.000 -0.097 0.000 0.818 228 A HN 0.500 nan 8.150 nan 0.000 0.443 229 L N -0.678 120.390 121.223 -0.258 0.000 2.046 229 L HA -0.163 4.177 4.340 0.000 0.000 0.208 229 L C 2.659 179.442 176.870 -0.146 0.000 1.077 229 L CA 1.270 55.880 54.840 -0.383 0.000 0.747 229 L CB -0.506 40.982 42.059 -0.951 0.000 0.896 229 L HN 0.351 nan 8.230 nan 0.000 0.432 230 E N 0.130 120.307 120.200 -0.038 0.000 2.106 230 E HA -0.180 4.170 4.350 0.000 0.000 0.192 230 E C 2.250 178.879 176.600 0.049 0.000 0.984 230 E CA 1.312 57.769 56.400 0.095 0.000 0.806 230 E CB -0.118 29.635 29.700 0.089 0.000 0.750 230 E HN 0.477 nan 8.360 nan 0.000 0.458 231 A N 1.303 124.128 122.820 0.008 0.000 1.898 231 A HA -0.123 4.197 4.320 0.000 0.000 0.216 231 A C 2.520 180.116 177.584 0.019 0.000 1.181 231 A CA 1.601 53.644 52.037 0.008 0.000 0.620 231 A CB -0.733 18.267 19.000 -0.001 0.000 0.819 231 A HN 0.206 nan 8.150 nan 0.000 0.442 232 V N -2.751 117.171 119.914 0.013 0.000 2.759 232 V HA -0.120 4.000 4.120 0.000 0.000 0.256 232 V C 1.993 178.114 176.094 0.044 0.000 1.080 232 V CA 1.679 63.995 62.300 0.026 0.000 1.101 232 V CB -0.828 31.004 31.823 0.015 0.000 0.698 232 V HN 0.239 nan 8.190 nan 0.000 0.477 233 L N 0.202 121.463 121.223 0.064 0.000 2.395 233 L HA 0.162 4.502 4.340 0.000 0.000 0.218 233 L C 2.470 179.369 176.870 0.049 0.000 1.130 233 L CA 1.242 56.127 54.840 0.077 0.000 0.826 233 L CB -0.783 41.350 42.059 0.123 0.000 0.941 233 L HN 0.328 nan 8.230 nan 0.000 0.451 234 E N -0.528 119.694 120.200 0.038 0.000 2.435 234 E HA 0.072 4.422 4.350 0.000 0.000 0.195 234 E C 0.570 177.181 176.600 0.019 0.000 1.029 234 E CA 0.301 56.714 56.400 0.022 0.000 0.865 234 E CB 0.231 29.938 29.700 0.013 0.000 0.833 234 E HN 0.345 nan 8.360 nan 0.000 0.510 235 V N 0.000 119.929 119.914 0.025 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.314 62.300 0.024 0.000 1.235 235 V CB 0.000 31.839 31.823 0.027 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556