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 1bzy_1_C DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE YCNDQSTGDI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.555 174.600 -0.075 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 4 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 5 P HA 0.402 nan 4.420 nan 0.000 0.255 5 P C 0.988 178.249 177.300 -0.066 0.000 1.248 5 P CA 0.967 64.031 63.100 -0.060 0.000 0.807 5 P CB -0.294 31.378 31.700 -0.046 0.000 1.150 6 G N -0.015 108.733 108.800 -0.088 0.000 2.615 6 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 6 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 6 G C -0.850 173.957 174.900 -0.155 0.000 1.339 6 G CA -0.440 44.575 45.100 -0.141 0.000 0.884 6 G HN 0.103 nan 8.290 nan 0.000 0.559 7 V N 0.826 120.586 119.914 -0.257 0.000 2.389 7 V HA 0.409 4.529 4.120 -0.000 0.000 0.264 7 V C 0.886 176.978 176.094 -0.003 0.000 1.049 7 V CA -0.313 61.889 62.300 -0.162 0.000 0.932 7 V CB 0.995 32.650 31.823 -0.281 0.000 1.011 7 V HN 0.811 nan 8.190 nan 0.000 0.475 8 V N 7.494 127.410 119.914 0.003 0.000 2.408 8 V HA 0.354 4.474 4.120 -0.000 0.000 0.267 8 V C 0.188 176.303 176.094 0.034 0.000 1.047 8 V CA -0.160 62.156 62.300 0.027 0.000 0.937 8 V CB 1.036 32.862 31.823 0.005 0.000 0.999 8 V HN 0.618 nan 8.190 nan 0.000 0.472 9 I N 4.976 125.578 120.570 0.053 0.000 2.330 9 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 9 I C 0.824 176.965 176.117 0.039 0.000 1.001 9 I CA -0.119 61.186 61.300 0.009 0.000 1.193 9 I CB 1.776 39.747 38.000 -0.049 0.000 1.345 9 I HN 0.747 nan 8.210 nan 0.000 0.461 10 S N 3.661 119.370 115.700 0.014 0.000 2.600 10 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 10 S C 0.793 175.427 174.600 0.057 0.000 1.325 10 S CA -0.570 57.647 58.200 0.028 0.000 1.002 10 S CB 1.081 64.285 63.200 0.006 0.000 0.921 10 S HN 0.572 nan 8.310 nan 0.000 0.554 11 D N 1.065 121.496 120.400 0.050 0.000 2.218 11 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 11 D C 1.151 177.481 176.300 0.050 0.000 0.976 11 D CA 1.366 55.400 54.000 0.056 0.000 0.853 11 D CB -0.309 40.512 40.800 0.034 0.000 0.939 11 D HN 0.835 nan 8.370 nan 0.000 0.481 12 D N 0.647 121.065 120.400 0.029 0.000 2.349 12 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 12 D C 0.162 176.468 176.300 0.010 0.000 1.029 12 D CA 0.129 54.139 54.000 0.016 0.000 0.879 12 D CB -0.204 40.596 40.800 0.001 0.000 0.906 12 D HN 0.235 nan 8.370 nan 0.000 0.528 13 E N 2.058 122.271 120.200 0.021 0.000 2.152 13 E HA 0.108 4.458 4.350 -0.000 0.000 0.285 13 E C -1.463 175.180 176.600 0.071 0.000 1.043 13 E CA -1.540 54.847 56.400 -0.021 0.000 0.839 13 E CB 1.508 31.144 29.700 -0.107 0.000 1.069 13 E HN 0.107 nan 8.360 nan 0.000 0.399 14 P HA 0.049 nan 4.420 nan 0.000 0.230 14 P C 0.584 177.937 177.300 0.088 0.000 1.168 14 P CA 0.622 63.760 63.100 0.063 0.000 0.793 14 P CB 0.594 32.294 31.700 0.000 0.000 0.851 15 G N -0.377 108.360 108.800 -0.105 0.000 2.582 15 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.222 15 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.222 15 G C -1.407 173.329 174.900 -0.275 0.000 1.311 15 G CA -0.815 44.178 45.100 -0.178 0.000 0.915 15 G HN 0.134 nan 8.290 nan 0.000 0.528 16 Y N 0.244 120.552 120.300 0.013 0.000 2.457 16 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 16 Y C 0.733 176.695 175.900 0.104 0.000 1.119 16 Y CA -0.398 57.758 58.100 0.094 0.000 1.143 16 Y CB 1.294 39.916 38.460 0.271 0.000 1.230 16 Y HN 0.620 nan 8.280 nan 0.000 0.469 17 D N 1.139 121.707 120.400 0.279 0.000 2.455 17 D HA 0.058 4.698 4.640 -0.000 0.000 0.241 17 D C 0.877 177.315 176.300 0.230 0.000 1.138 17 D CA 0.428 54.540 54.000 0.186 0.000 0.877 17 D CB 0.805 41.686 40.800 0.134 0.000 1.187 17 D HN 0.503 nan 8.370 nan 0.000 0.451 18 L N 1.849 123.171 121.223 0.165 0.000 2.187 18 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 18 L C 1.494 178.472 176.870 0.181 0.000 1.100 18 L CA 0.869 55.812 54.840 0.172 0.000 0.765 18 L CB -0.239 41.893 42.059 0.123 0.000 0.904 18 L HN 0.470 nan 8.230 nan 0.000 0.437 19 D N 0.187 120.664 120.400 0.129 0.000 2.309 19 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 19 D C 2.156 178.477 176.300 0.035 0.000 0.968 19 D CA 0.948 54.996 54.000 0.080 0.000 0.882 19 D CB 0.055 40.888 40.800 0.055 0.000 0.918 19 D HN 0.314 nan 8.370 nan 0.000 0.503 20 L N -1.139 120.105 121.223 0.035 0.000 2.509 20 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 20 L C 0.178 176.718 176.870 -0.551 0.000 1.123 20 L CA 0.179 54.877 54.840 -0.236 0.000 0.856 20 L CB 0.090 41.977 42.059 -0.285 0.000 0.985 20 L HN -0.127 nan 8.230 nan 0.000 0.456 21 F N -2.427 117.487 119.950 -0.059 0.000 2.679 21 F HA 0.394 4.921 4.527 -0.000 0.000 0.341 21 F C 0.035 175.850 175.800 0.024 0.000 1.095 21 F CA -1.256 56.706 58.000 -0.062 0.000 1.004 21 F CB 0.740 39.612 39.000 -0.213 0.000 1.388 21 F HN -0.423 nan 8.300 nan 0.000 0.505 22 C N 2.368 121.855 119.300 0.311 0.000 2.307 22 C HA 0.811 5.270 4.460 -0.000 0.000 0.340 22 C C -0.235 174.917 174.990 0.269 0.000 1.275 22 C CA -0.679 58.471 59.018 0.220 0.000 1.811 22 C CB -0.894 26.947 27.740 0.169 0.000 2.372 22 C HN 0.546 nan 8.230 nan 0.000 0.531 23 I N 1.781 122.466 120.570 0.192 0.000 2.769 23 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 23 I C -2.600 173.579 176.117 0.102 0.000 1.128 23 I CA -2.216 59.193 61.300 0.181 0.000 1.031 23 I CB 1.285 39.403 38.000 0.197 0.000 1.235 23 I HN 0.352 nan 8.210 nan 0.000 0.423 24 P HA 0.069 nan 4.420 nan 0.000 0.261 24 P C 0.239 177.456 177.300 -0.139 0.000 1.183 24 P CA 0.041 63.077 63.100 -0.106 0.000 0.761 24 P CB 0.342 31.829 31.700 -0.356 0.000 0.785 25 N N 3.603 122.284 118.700 -0.032 0.000 2.192 25 N HA -0.255 4.485 4.740 -0.000 0.000 0.188 25 N C 1.336 176.862 175.510 0.027 0.000 1.013 25 N CA 1.913 54.980 53.050 0.028 0.000 0.863 25 N CB -1.272 37.255 38.487 0.068 0.000 0.990 25 N HN 0.683 nan 8.380 nan 0.000 0.430 26 H N -2.029 117.012 119.070 -0.048 0.000 2.521 26 H HA 0.011 4.567 4.556 -0.000 0.000 0.286 26 H C 0.567 175.912 175.328 0.028 0.000 1.034 26 H CA 0.876 56.869 56.048 -0.090 0.000 1.278 26 H CB -0.301 29.312 29.762 -0.248 0.000 1.386 26 H HN 0.181 nan 8.280 nan 0.000 0.567 27 Y N 0.162 120.419 120.300 -0.072 0.000 2.467 27 Y HA 0.514 5.064 4.550 -0.000 0.000 0.250 27 Y C 2.267 178.260 175.900 0.155 0.000 1.155 27 Y CA -0.604 57.573 58.100 0.128 0.000 1.249 27 Y CB -0.156 38.391 38.460 0.146 0.000 1.146 27 Y HN 0.422 nan 8.280 nan 0.000 0.524 28 A N 1.217 124.170 122.820 0.223 0.000 1.881 28 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 28 A C 2.156 179.838 177.584 0.164 0.000 1.215 28 A CA 2.519 54.656 52.037 0.166 0.000 0.648 28 A CB -0.671 18.399 19.000 0.116 0.000 0.832 28 A HN 0.593 nan 8.150 nan 0.000 0.455 29 E N -0.931 119.367 120.200 0.164 0.000 2.358 29 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 29 E C 0.270 176.965 176.600 0.158 0.000 1.010 29 E CA 0.989 57.468 56.400 0.132 0.000 0.856 29 E CB -0.296 29.465 29.700 0.101 0.000 0.795 29 E HN 0.607 nan 8.360 nan 0.000 0.504 30 D N 0.958 121.519 120.400 0.267 0.000 2.349 30 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 30 D C 0.461 176.854 176.300 0.155 0.000 1.016 30 D CA 0.359 54.558 54.000 0.333 0.000 0.870 30 D CB 0.469 41.714 40.800 0.742 0.000 0.917 30 D HN 0.221 nan 8.370 nan 0.000 0.524 31 L N 0.511 121.797 121.223 0.105 0.000 2.346 31 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 31 L C 1.222 178.092 176.870 0.001 0.000 1.007 31 L CA -0.560 54.270 54.840 -0.016 0.000 0.818 31 L CB 2.648 44.716 42.059 0.014 0.000 1.284 31 L HN -0.346 nan 8.230 nan 0.000 0.424 32 E N 1.622 121.798 120.200 -0.039 0.000 2.079 32 E HA 0.181 4.531 4.350 -0.000 0.000 0.191 32 E C -0.268 176.341 176.600 0.014 0.000 0.961 32 E CA 0.984 57.375 56.400 -0.014 0.000 0.823 32 E CB 0.640 30.316 29.700 -0.040 0.000 0.789 32 E HN 0.387 nan 8.360 nan 0.000 0.459 33 R N -0.843 119.664 120.500 0.011 0.000 2.692 33 R HA 0.373 4.713 4.340 -0.000 0.000 0.269 33 R C -1.180 175.150 176.300 0.051 0.000 1.030 33 R CA -0.844 55.289 56.100 0.056 0.000 0.882 33 R CB 1.186 31.534 30.300 0.080 0.000 1.250 33 R HN -0.143 nan 8.270 nan 0.000 0.465 34 V N 2.606 122.544 119.914 0.040 0.000 2.455 34 V HA 0.092 4.212 4.120 -0.000 0.000 0.273 34 V C 0.589 176.721 176.094 0.063 0.000 1.045 34 V CA 0.314 62.563 62.300 -0.084 0.000 0.976 34 V CB 0.394 31.915 31.823 -0.503 0.000 0.993 34 V HN 0.643 nan 8.190 nan 0.000 0.475 35 F N 5.439 125.308 119.950 -0.134 0.000 2.317 35 F HA 0.408 4.935 4.527 -0.000 0.000 0.290 35 F C 0.890 176.602 175.800 -0.147 0.000 1.075 35 F CA 0.643 58.569 58.000 -0.123 0.000 1.380 35 F CB 0.570 39.480 39.000 -0.149 0.000 1.093 35 F HN 0.270 nan 8.300 nan 0.000 0.524 36 I N 1.423 121.899 120.570 -0.155 0.000 2.517 36 I HA 0.263 4.433 4.170 -0.000 0.000 0.280 36 I C -2.577 173.380 176.117 -0.267 0.000 1.061 36 I CA -2.151 58.947 61.300 -0.337 0.000 1.091 36 I CB 1.569 39.223 38.000 -0.577 0.000 1.205 36 I HN -0.190 nan 8.210 nan 0.000 0.459 37 P HA -0.074 nan 4.420 nan 0.000 0.264 37 P C 0.841 178.158 177.300 0.028 0.000 1.183 37 P CA 0.253 63.232 63.100 -0.202 0.000 0.763 37 P CB 0.411 31.958 31.700 -0.254 0.000 0.807 38 H N 3.505 122.704 119.070 0.214 0.000 2.357 38 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 38 H C 1.910 177.242 175.328 0.006 0.000 1.108 38 H CA 2.549 58.597 56.048 -0.001 0.000 1.273 38 H CB -0.549 29.189 29.762 -0.040 0.000 1.367 38 H HN 0.562 nan 8.280 nan 0.000 0.498 39 G N 1.227 110.082 108.800 0.091 0.000 2.432 39 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 39 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 39 G C 2.019 176.910 174.900 -0.014 0.000 1.135 39 G CA 0.510 45.634 45.100 0.039 0.000 0.767 39 G HN 0.438 nan 8.290 nan 0.000 0.550 40 L N 0.049 121.265 121.223 -0.012 0.000 2.093 40 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 40 L C 2.770 179.695 176.870 0.091 0.000 1.085 40 L CA 0.900 55.763 54.840 0.037 0.000 0.755 40 L CB -0.166 41.906 42.059 0.021 0.000 0.904 40 L HN 0.231 nan 8.230 nan 0.000 0.435 41 I N -0.770 119.754 120.570 -0.077 0.000 2.226 41 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 41 I C 2.554 178.645 176.117 -0.044 0.000 1.100 41 I CA 0.960 62.216 61.300 -0.073 0.000 1.374 41 I CB -0.241 37.448 38.000 -0.518 0.000 1.057 41 I HN 0.275 nan 8.210 nan 0.000 0.413 42 M N -0.000 119.515 119.600 -0.142 0.000 2.086 42 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 42 M C 1.940 178.202 176.300 -0.063 0.000 1.067 42 M CA 1.778 57.070 55.300 -0.013 0.000 1.116 42 M CB -1.297 31.307 32.600 0.008 0.000 1.348 42 M HN 0.200 nan 8.290 nan 0.000 0.407 43 D N -0.333 120.039 120.400 -0.047 0.000 2.097 43 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 43 D C 2.142 178.360 176.300 -0.137 0.000 0.989 43 D CA 1.245 55.195 54.000 -0.083 0.000 0.827 43 D CB -0.274 40.513 40.800 -0.021 0.000 0.966 43 D HN 0.179 nan 8.370 nan 0.000 0.456 44 R N 0.574 121.027 120.500 -0.078 0.000 2.075 44 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 44 R C 2.103 178.320 176.300 -0.138 0.000 1.126 44 R CA 1.584 57.595 56.100 -0.149 0.000 0.963 44 R CB -0.910 29.228 30.300 -0.270 0.000 0.858 44 R HN 0.005 nan 8.270 nan 0.000 0.435 45 T N 0.791 115.302 114.554 -0.072 0.000 2.788 45 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 45 T C 1.452 175.942 174.700 -0.350 0.000 1.044 45 T CA 1.512 63.593 62.100 -0.033 0.000 1.139 45 T CB -0.232 68.725 68.868 0.149 0.000 0.867 45 T HN 0.449 nan 8.240 nan 0.000 0.454 46 E N 0.742 120.509 120.200 -0.721 0.000 2.085 46 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 46 E C 2.388 178.756 176.600 -0.387 0.000 0.994 46 E CA 1.125 56.953 56.400 -0.954 0.000 0.801 46 E CB 0.014 29.187 29.700 -0.879 0.000 0.743 46 E HN 0.190 nan 8.360 nan 0.000 0.453 47 R N 0.386 120.735 120.500 -0.253 0.000 2.090 47 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 47 R C 2.165 178.403 176.300 -0.103 0.000 1.110 47 R CA 0.861 56.875 56.100 -0.143 0.000 0.973 47 R CB -0.790 29.441 30.300 -0.114 0.000 0.869 47 R HN 0.185 nan 8.270 nan 0.000 0.440 48 L N 0.697 121.861 121.223 -0.099 0.000 2.079 48 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 48 L C 2.274 179.060 176.870 -0.141 0.000 1.081 48 L CA 2.120 56.930 54.840 -0.051 0.000 0.752 48 L CB -1.202 40.873 42.059 0.026 0.000 0.896 48 L HN 0.383 nan 8.230 nan 0.000 0.433 49 A N -1.239 121.489 122.820 -0.153 0.000 1.972 49 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 49 A C 2.532 180.048 177.584 -0.114 0.000 1.169 49 A CA 1.593 53.543 52.037 -0.145 0.000 0.635 49 A CB -0.483 18.478 19.000 -0.064 0.000 0.810 49 A HN 0.370 nan 8.150 nan 0.000 0.446 50 R N -0.647 119.800 120.500 -0.088 0.000 2.119 50 R HA -0.093 4.247 4.340 -0.000 0.000 0.222 50 R C 1.172 177.456 176.300 -0.027 0.000 1.088 50 R CA 1.290 57.359 56.100 -0.051 0.000 0.984 50 R CB -0.125 30.149 30.300 -0.044 0.000 0.884 50 R HN 0.438 nan 8.270 nan 0.000 0.447 51 D N -0.270 120.122 120.400 -0.013 0.000 2.117 51 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 51 D C 1.891 178.247 176.300 0.092 0.000 0.982 51 D CA 0.997 55.052 54.000 0.092 0.000 0.828 51 D CB -0.126 40.800 40.800 0.210 0.000 0.967 51 D HN 0.022 nan 8.370 nan 0.000 0.464 52 V N 1.288 121.086 119.914 -0.193 0.000 2.295 52 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 52 V C 2.434 178.468 176.094 -0.101 0.000 1.049 52 V CA 1.706 63.785 62.300 -0.369 0.000 1.024 52 V CB -0.474 31.014 31.823 -0.558 0.000 0.648 52 V HN 0.165 nan 8.190 nan 0.000 0.447 53 M N 0.459 120.008 119.600 -0.085 0.000 2.202 53 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 53 M C 2.031 178.332 176.300 0.002 0.000 1.063 53 M CA 1.947 57.223 55.300 -0.040 0.000 1.097 53 M CB -0.682 31.895 32.600 -0.040 0.000 1.382 53 M HN 0.225 nan 8.290 nan 0.000 0.413 54 K N -0.661 119.753 120.400 0.024 0.000 2.217 54 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 54 K C 1.866 178.509 176.600 0.072 0.000 1.051 54 K CA 1.424 57.738 56.287 0.044 0.000 0.952 54 K CB -0.035 32.495 32.500 0.050 0.000 0.736 54 K HN 0.572 nan 8.250 nan 0.000 0.453 55 E N -0.605 119.664 120.200 0.115 0.000 2.216 55 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 55 E C 1.383 178.054 176.600 0.119 0.000 0.973 55 E CA 0.487 56.973 56.400 0.144 0.000 0.851 55 E CB 0.396 30.262 29.700 0.277 0.000 0.804 55 E HN 0.298 nan 8.360 nan 0.000 0.477 56 M N -1.669 117.988 119.600 0.095 0.000 2.300 56 M HA 0.280 4.759 4.480 -0.000 0.000 0.313 56 M C 1.884 178.229 176.300 0.075 0.000 0.988 56 M CA 0.209 55.561 55.300 0.087 0.000 1.012 56 M CB 0.873 33.508 32.600 0.058 0.000 1.586 56 M HN 0.010 nan 8.290 nan 0.000 0.562 57 G N 1.843 110.665 108.800 0.037 0.000 2.545 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 57 G C 1.391 176.272 174.900 -0.032 0.000 1.126 57 G CA 1.294 46.392 45.100 -0.002 0.000 0.754 57 G HN 0.597 nan 8.290 nan 0.000 0.583 58 G N -1.058 107.735 108.800 -0.012 0.000 2.882 58 G HA2 0.240 4.200 3.960 -0.000 0.000 0.206 58 G HA3 0.240 4.200 3.960 -0.000 0.000 0.206 58 G C 0.374 174.991 174.900 -0.471 0.000 1.155 58 G CA -0.057 44.941 45.100 -0.169 0.000 0.800 58 G HN 0.531 nan 8.290 nan 0.000 0.524 59 H N -1.268 117.684 119.070 -0.196 0.000 2.977 59 H HA 0.260 4.816 4.556 -0.000 0.000 0.350 59 H C -0.785 174.345 175.328 -0.330 0.000 1.238 59 H CA -0.822 55.003 56.048 -0.371 0.000 1.124 59 H CB 1.354 31.011 29.762 -0.174 0.000 1.866 59 H HN 0.307 nan 8.280 nan 0.000 0.550 60 H N 0.386 119.541 119.070 0.141 0.000 2.646 60 H HA 0.374 4.930 4.556 -0.000 0.000 0.325 60 H C -0.386 174.987 175.328 0.075 0.000 1.075 60 H CA -0.280 55.811 56.048 0.073 0.000 1.421 60 H CB 0.401 30.197 29.762 0.056 0.000 1.461 60 H HN 0.233 nan 8.280 nan 0.000 0.525 61 I N 2.409 123.061 120.570 0.137 0.000 2.785 61 I HA 0.273 4.443 4.170 -0.000 0.000 0.302 61 I C -0.812 175.342 176.117 0.061 0.000 1.069 61 I CA -0.814 60.538 61.300 0.086 0.000 1.045 61 I CB 2.442 40.466 38.000 0.040 0.000 1.236 61 I HN 0.444 nan 8.210 nan 0.000 0.429 62 V N 5.208 125.151 119.914 0.049 0.000 2.334 62 V HA 0.675 4.795 4.120 -0.000 0.000 0.281 62 V C 0.013 176.127 176.094 0.033 0.000 1.016 62 V CA -0.771 61.548 62.300 0.032 0.000 0.832 62 V CB 1.240 33.076 31.823 0.022 0.000 0.999 62 V HN 0.801 nan 8.190 nan 0.000 0.439 63 A N 5.764 128.610 122.820 0.043 0.000 2.309 63 A HA 0.714 5.034 4.320 -0.000 0.000 0.290 63 A C -0.723 176.925 177.584 0.107 0.000 1.206 63 A CA -0.265 51.838 52.037 0.110 0.000 0.850 63 A CB 0.447 19.517 19.000 0.116 0.000 1.118 63 A HN 0.795 nan 8.150 nan 0.000 0.523 64 L N 4.221 125.471 121.223 0.046 0.000 2.280 64 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 64 L C -0.310 176.417 176.870 -0.238 0.000 1.023 64 L CA -0.323 54.441 54.840 -0.127 0.000 0.819 64 L CB 0.984 43.007 42.059 -0.061 0.000 1.212 64 L HN 0.726 nan 8.230 nan 0.000 0.420 65 C N 5.809 124.688 119.300 -0.702 0.000 2.415 65 C HA 0.545 5.005 4.460 -0.000 0.000 0.369 65 C C 0.251 175.080 174.990 -0.268 0.000 1.279 65 C CA -0.648 57.897 59.018 -0.787 0.000 1.886 65 C CB 0.056 26.782 27.740 -1.691 0.000 2.468 65 C HN 0.618 nan 8.230 nan 0.000 0.553 66 V N 8.724 128.584 119.914 -0.089 0.000 2.322 66 V HA 0.198 4.318 4.120 -0.000 0.000 0.258 66 V C 0.293 176.412 176.094 0.041 0.000 1.074 66 V CA -0.328 61.972 62.300 0.001 0.000 0.909 66 V CB 0.140 31.986 31.823 0.038 0.000 1.090 66 V HN 0.663 nan 8.190 nan 0.000 0.486 67 L N 5.402 126.656 121.223 0.052 0.000 2.452 67 L HA 0.316 4.656 4.340 -0.000 0.000 0.267 67 L C 1.348 178.251 176.870 0.055 0.000 1.188 67 L CA 0.528 55.410 54.840 0.069 0.000 0.821 67 L CB 0.618 42.705 42.059 0.046 0.000 1.102 67 L HN 0.544 nan 8.230 nan 0.000 0.470 68 K N 1.466 121.902 120.400 0.061 0.000 2.276 68 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 68 K C 1.720 178.421 176.600 0.169 0.000 1.052 68 K CA 0.740 57.081 56.287 0.089 0.000 0.984 68 K CB 0.086 32.617 32.500 0.052 0.000 0.836 68 K HN 0.897 nan 8.250 nan 0.000 0.490 69 G N 1.171 110.037 108.800 0.111 0.000 2.475 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 69 G C 1.311 176.271 174.900 0.100 0.000 1.125 69 G CA 1.094 46.249 45.100 0.093 0.000 0.755 69 G HN 0.408 nan 8.290 nan 0.000 0.565 70 G N -0.316 108.567 108.800 0.139 0.000 2.985 70 G HA2 0.097 4.057 3.960 -0.000 0.000 0.209 70 G HA3 0.097 4.057 3.960 -0.000 0.000 0.209 70 G C 1.285 176.317 174.900 0.219 0.000 1.165 70 G CA 0.598 45.814 45.100 0.193 0.000 0.776 70 G HN 0.615 nan 8.290 nan 0.000 0.541 71 Y N 0.935 121.294 120.300 0.098 0.000 2.207 71 Y HA -0.018 4.532 4.550 -0.000 0.000 0.287 71 Y C 2.420 178.397 175.900 0.128 0.000 1.156 71 Y CA 1.537 59.715 58.100 0.130 0.000 1.182 71 Y CB 0.003 38.505 38.460 0.070 0.000 0.979 71 Y HN -0.023 nan 8.280 nan 0.000 0.521 72 K N 0.579 120.502 120.400 -0.795 0.000 2.031 72 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 72 K C 1.965 178.390 176.600 -0.292 0.000 1.049 72 K CA 1.268 57.038 56.287 -0.863 0.000 0.939 72 K CB -1.201 30.429 32.500 -1.450 0.000 0.717 72 K HN 0.464 nan 8.250 nan 0.000 0.438 73 F N 0.789 120.589 119.950 -0.250 0.000 2.171 73 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 73 F C 2.041 177.943 175.800 0.170 0.000 1.090 73 F CA 0.876 58.978 58.000 0.169 0.000 1.293 73 F CB -0.547 38.612 39.000 0.266 0.000 1.013 73 F HN 0.036 nan 8.300 nan 0.000 0.486 74 F N 0.719 120.639 119.950 -0.050 0.000 2.102 74 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 74 F C 2.334 178.078 175.800 -0.094 0.000 1.105 74 F CA 1.747 59.669 58.000 -0.130 0.000 1.239 74 F CB -0.975 38.024 39.000 -0.000 0.000 0.991 74 F HN -0.025 nan 8.300 nan 0.000 0.474 75 A N 0.082 122.945 122.820 0.071 0.000 1.877 75 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 75 A C 2.001 179.528 177.584 -0.095 0.000 1.186 75 A CA 2.044 54.073 52.037 -0.013 0.000 0.620 75 A CB -1.026 18.048 19.000 0.123 0.000 0.822 75 A HN 0.465 nan 8.150 nan 0.000 0.443 76 D N -0.518 119.872 120.400 -0.016 0.000 2.117 76 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 76 D C 1.899 178.215 176.300 0.026 0.000 0.982 76 D CA 1.251 55.279 54.000 0.048 0.000 0.828 76 D CB -0.438 40.518 40.800 0.260 0.000 0.967 76 D HN 0.347 nan 8.370 nan 0.000 0.464 77 L N 0.433 121.569 121.223 -0.146 0.000 2.046 77 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 77 L C 2.033 178.775 176.870 -0.213 0.000 1.077 77 L CA 1.274 55.977 54.840 -0.228 0.000 0.747 77 L CB -0.392 41.297 42.059 -0.616 0.000 0.896 77 L HN -0.070 nan 8.230 nan 0.000 0.432 78 L N -0.437 120.574 121.223 -0.354 0.000 2.141 78 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 78 L C 2.092 178.836 176.870 -0.210 0.000 1.094 78 L CA 1.425 56.058 54.840 -0.346 0.000 0.763 78 L CB -0.942 40.788 42.059 -0.547 0.000 0.908 78 L HN 0.284 nan 8.230 nan 0.000 0.437 79 D N -1.866 118.420 120.400 -0.191 0.000 2.144 79 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 79 D C 2.098 178.273 176.300 -0.209 0.000 0.978 79 D CA 1.203 55.082 54.000 -0.201 0.000 0.833 79 D CB -0.026 40.626 40.800 -0.247 0.000 0.961 79 D HN 0.286 nan 8.370 nan 0.000 0.470 80 Y N 0.488 120.728 120.300 -0.100 0.000 2.286 80 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 80 Y C 2.314 178.158 175.900 -0.093 0.000 1.124 80 Y CA 0.385 58.437 58.100 -0.080 0.000 1.178 80 Y CB -0.181 38.233 38.460 -0.076 0.000 1.010 80 Y HN -0.029 nan 8.280 nan 0.000 0.536 81 I N -0.266 120.315 120.570 0.019 0.000 2.315 81 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 81 I C 2.051 178.140 176.117 -0.046 0.000 1.117 81 I CA 1.450 62.725 61.300 -0.042 0.000 1.404 81 I CB -0.293 37.642 38.000 -0.107 0.000 1.071 81 I HN 0.149 nan 8.210 nan 0.000 0.419 82 K N 0.928 121.288 120.400 -0.066 0.000 2.057 82 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 82 K C 2.273 178.847 176.600 -0.043 0.000 1.049 82 K CA 1.464 57.714 56.287 -0.062 0.000 0.931 82 K CB -0.286 32.166 32.500 -0.079 0.000 0.714 82 K HN 0.286 nan 8.250 nan 0.000 0.440 83 A N 1.374 124.170 122.820 -0.040 0.000 1.908 83 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 83 A C 2.125 179.708 177.584 -0.000 0.000 1.181 83 A CA 1.458 53.482 52.037 -0.021 0.000 0.627 83 A CB -0.754 18.241 19.000 -0.009 0.000 0.818 83 A HN 0.174 nan 8.150 nan 0.000 0.445 84 L N -0.557 120.671 121.223 0.009 0.000 2.046 84 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 84 L C 2.320 179.184 176.870 -0.011 0.000 1.077 84 L CA 1.305 56.147 54.840 0.003 0.000 0.747 84 L CB -0.726 41.333 42.059 -0.001 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.432 85 N N 0.761 119.450 118.700 -0.019 0.000 2.205 85 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 85 N C 1.691 177.189 175.510 -0.019 0.000 1.015 85 N CA 1.303 54.339 53.050 -0.023 0.000 0.862 85 N CB -0.215 38.254 38.487 -0.030 0.000 0.986 85 N HN 0.481 nan 8.380 nan 0.000 0.429 86 R N -0.857 119.632 120.500 -0.018 0.000 2.334 86 R HA 0.254 4.594 4.340 -0.000 0.000 0.216 86 R C 0.122 176.415 176.300 -0.011 0.000 0.905 86 R CA 0.264 56.355 56.100 -0.015 0.000 1.064 86 R CB 0.144 30.433 30.300 -0.017 0.000 1.046 86 R HN 0.005 nan 8.270 nan 0.000 0.508 87 N N 0.840 119.535 118.700 -0.009 0.000 2.238 87 N HA 0.046 4.786 4.740 -0.000 0.000 0.235 87 N C -0.913 174.594 175.510 -0.005 0.000 1.209 87 N CA 0.272 53.319 53.050 -0.005 0.000 0.879 87 N CB 1.639 40.126 38.487 -0.000 0.000 1.136 87 N HN 0.316 nan 8.380 nan 0.000 0.517 88 S N -0.448 115.247 115.700 -0.009 0.000 2.565 88 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 88 S C -0.491 174.101 174.600 -0.014 0.000 1.144 88 S CA -0.662 57.532 58.200 -0.010 0.000 0.849 88 S CB 0.826 64.020 63.200 -0.009 0.000 1.103 88 S HN -0.026 nan 8.310 nan 0.000 0.455 89 D N 1.102 121.493 120.400 -0.014 0.000 2.309 89 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 89 D C 0.573 176.859 176.300 -0.023 0.000 0.968 89 D CA 0.672 54.662 54.000 -0.017 0.000 0.882 89 D CB -0.316 40.474 40.800 -0.016 0.000 0.918 89 D HN 0.457 nan 8.370 nan 0.000 0.503 90 R N 0.695 121.181 120.500 -0.023 0.000 2.343 90 R HA 0.346 4.686 4.340 -0.000 0.000 0.326 90 R C -0.573 175.709 176.300 -0.031 0.000 1.055 90 R CA 0.059 56.142 56.100 -0.029 0.000 0.961 90 R CB 0.638 30.924 30.300 -0.023 0.000 0.978 90 R HN -0.041 nan 8.270 nan 0.000 0.443 91 S N 3.986 119.662 115.700 -0.040 0.000 2.707 91 S HA 0.371 4.841 4.470 -0.000 0.000 0.312 91 S C -0.069 174.502 174.600 -0.048 0.000 1.116 91 S CA -0.637 57.540 58.200 -0.038 0.000 1.078 91 S CB 0.806 63.987 63.200 -0.032 0.000 0.997 91 S HN 0.445 nan 8.310 nan 0.000 0.477 92 I N 5.674 126.219 120.570 -0.042 0.000 2.268 92 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 92 I C -2.322 173.780 176.117 -0.025 0.000 1.125 92 I CA -2.084 59.191 61.300 -0.041 0.000 1.236 92 I CB 0.540 38.515 38.000 -0.042 0.000 1.469 92 I HN 0.272 nan 8.210 nan 0.000 0.512 93 P HA 0.219 nan 4.420 nan 0.000 0.271 93 P C -0.807 176.514 177.300 0.034 0.000 1.220 93 P CA -0.000 63.111 63.100 0.018 0.000 0.768 93 P CB 0.651 32.381 31.700 0.049 0.000 0.848 94 M N 0.900 120.509 119.600 0.015 0.000 2.550 94 M HA 0.647 5.127 4.480 -0.000 0.000 0.292 94 M C -0.239 176.070 176.300 0.015 0.000 1.221 94 M CA -0.666 54.642 55.300 0.015 0.000 0.873 94 M CB 2.384 34.971 32.600 -0.021 0.000 1.727 94 M HN 0.175 nan 8.290 nan 0.000 0.459 95 T N -0.507 114.060 114.554 0.023 0.000 2.949 95 T HA 0.879 5.229 4.350 -0.000 0.000 0.287 95 T C -0.267 174.447 174.700 0.023 0.000 1.034 95 T CA -0.812 61.303 62.100 0.024 0.000 1.018 95 T CB 1.968 70.849 68.868 0.023 0.000 1.135 95 T HN 0.966 nan 8.240 nan 0.000 0.532 96 V N -1.629 118.301 119.914 0.027 0.000 2.962 96 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 96 V C -1.762 174.269 176.094 -0.105 0.000 1.099 96 V CA -0.859 61.438 62.300 -0.004 0.000 0.971 96 V CB 1.999 33.868 31.823 0.076 0.000 1.028 96 V HN 0.955 nan 8.190 nan 0.000 0.430 97 D N 1.584 121.809 120.400 -0.291 0.000 2.581 97 D HA 0.745 5.385 4.640 -0.000 0.000 0.232 97 D C -1.425 174.496 176.300 -0.631 0.000 1.143 97 D CA 0.034 53.873 54.000 -0.269 0.000 0.881 97 D CB 2.200 42.922 40.800 -0.129 0.000 1.500 97 D HN 0.560 nan 8.370 nan 0.000 0.458 98 F N 0.559 120.431 119.950 -0.130 0.000 2.565 98 F HA 0.646 5.173 4.527 -0.000 0.000 0.313 98 F C -0.341 175.391 175.800 -0.114 0.000 1.091 98 F CA -0.922 56.972 58.000 -0.177 0.000 0.915 98 F CB 1.968 40.871 39.000 -0.163 0.000 1.208 98 F HN 0.085 nan 8.300 nan 0.000 0.453 99 I N 2.407 123.013 120.570 0.060 0.000 2.656 99 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 99 I C -1.290 174.848 176.117 0.036 0.000 1.144 99 I CA -0.506 60.815 61.300 0.036 0.000 1.038 99 I CB 1.694 39.700 38.000 0.009 0.000 1.244 99 I HN 0.542 nan 8.210 nan 0.000 0.420 100 R N 7.130 127.648 120.500 0.030 0.000 2.514 100 R HA 0.617 4.956 4.340 -0.000 0.000 0.301 100 R C -1.958 174.360 176.300 0.030 0.000 0.962 100 R CA -0.722 55.394 56.100 0.027 0.000 0.882 100 R CB 1.493 31.801 30.300 0.014 0.000 1.143 100 R HN 0.460 nan 8.270 nan 0.000 0.452 101 L N 4.042 125.287 121.223 0.036 0.000 2.404 101 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 101 L C -0.409 176.495 176.870 0.058 0.000 0.980 101 L CA -0.617 54.250 54.840 0.044 0.000 0.836 101 L CB 1.443 43.528 42.059 0.043 0.000 1.238 101 L HN 0.575 nan 8.230 nan 0.000 0.408 102 K N 1.206 121.644 120.400 0.064 0.000 2.259 102 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 102 K C 0.371 177.036 176.600 0.109 0.000 0.936 102 K CA 0.095 56.432 56.287 0.084 0.000 0.810 102 K CB 1.582 34.118 32.500 0.059 0.000 1.143 102 K HN 0.579 nan 8.250 nan 0.000 0.427 103 S N 1.667 117.469 115.700 0.171 0.000 2.184 103 S HA 0.107 4.577 4.470 -0.000 0.000 0.253 103 S C -0.653 174.063 174.600 0.195 0.000 0.950 103 S CA -0.487 57.816 58.200 0.172 0.000 1.541 103 S CB -0.303 63.012 63.200 0.192 0.000 1.172 103 S HN 0.417 nan 8.310 nan 0.000 0.577 104 Y N 1.782 122.118 120.300 0.060 0.000 2.310 104 Y HA 0.697 5.247 4.550 -0.000 0.000 0.326 104 Y C 0.353 176.274 175.900 0.036 0.000 1.151 104 Y CA -1.272 56.872 58.100 0.073 0.000 1.195 104 Y CB 1.476 40.022 38.460 0.144 0.000 1.210 104 Y HN 0.445 nan 8.280 nan 0.000 0.483 105 C N 5.437 124.764 119.300 0.046 0.000 2.481 105 C HA 0.504 4.964 4.460 -0.000 0.000 0.324 105 C C 0.103 175.052 174.990 -0.068 0.000 1.170 105 C CA -0.716 58.293 59.018 -0.014 0.000 1.361 105 C CB -1.361 26.354 27.740 -0.042 0.000 1.977 105 C HN 1.135 nan 8.230 nan 0.000 0.459 106 N N 2.011 120.614 118.700 -0.163 0.000 1.258 106 N HA -0.254 4.486 4.740 -0.000 0.000 0.141 106 N C -0.430 174.981 175.510 -0.165 0.000 0.811 106 N CA 1.876 54.772 53.050 -0.257 0.000 0.960 106 N CB -0.621 37.822 38.487 -0.073 0.000 1.205 106 N HN 0.924 nan 8.380 nan 0.000 0.527 107 D N 1.304 121.568 120.400 -0.226 0.000 2.424 107 D HA 0.123 4.762 4.640 -0.000 0.000 0.220 107 D C -0.248 175.936 176.300 -0.193 0.000 1.150 107 D CA 0.288 53.821 54.000 -0.779 0.000 0.831 107 D CB -0.052 40.253 40.800 -0.826 0.000 0.981 107 D HN 0.581 nan 8.370 nan 0.000 0.500 108 Q N -1.348 118.361 119.800 -0.151 0.000 2.456 108 Q HA 0.532 4.872 4.340 -0.000 0.000 0.283 108 Q C -0.750 174.792 176.000 -0.763 0.000 1.084 108 Q CA -1.008 54.620 55.803 -0.292 0.000 0.801 108 Q CB 1.636 30.267 28.738 -0.178 0.000 1.434 108 Q HN -0.110 nan 8.270 nan 0.000 0.419 109 S N -0.075 114.997 115.700 -1.048 0.000 2.580 109 S HA 0.210 4.680 4.470 -0.000 0.000 0.274 109 S C 0.626 174.992 174.600 -0.390 0.000 1.329 109 S CA 0.202 57.784 58.200 -1.029 0.000 1.036 109 S CB 0.571 63.411 63.200 -0.599 0.000 0.919 109 S HN 0.813 nan 8.310 nan 0.000 0.515 110 T N 1.194 115.612 114.554 -0.227 0.000 3.086 110 T HA 0.396 4.746 4.350 -0.000 0.000 0.250 110 T C 1.513 176.173 174.700 -0.067 0.000 1.074 110 T CA 0.649 62.682 62.100 -0.112 0.000 0.988 110 T CB -0.398 68.434 68.868 -0.059 0.000 0.988 110 T HN 1.451 nan 8.240 nan 0.000 0.530 111 G N 1.559 110.321 108.800 -0.064 0.000 2.708 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.229 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.229 111 G C -0.034 174.866 174.900 0.001 0.000 1.236 111 G CA 0.154 45.239 45.100 -0.024 0.000 0.749 111 G HN 0.590 nan 8.290 nan 0.000 0.515 112 D N 1.672 122.072 120.400 0.000 0.000 2.346 112 D HA 0.393 5.033 4.640 -0.000 0.000 0.260 112 D C 0.411 176.729 176.300 0.030 0.000 1.252 112 D CA 0.208 54.216 54.000 0.013 0.000 0.895 112 D CB 0.165 40.970 40.800 0.008 0.000 1.097 112 D HN 0.375 nan 8.370 nan 0.000 0.489 113 I N 4.000 124.591 120.570 0.036 0.000 2.307 113 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 113 I C 0.003 176.144 176.117 0.040 0.000 1.021 113 I CA -0.698 60.632 61.300 0.050 0.000 1.224 113 I CB 0.787 38.819 38.000 0.054 0.000 1.376 113 I HN -0.080 nan 8.210 nan 0.000 0.470 114 K N 5.584 126.009 120.400 0.041 0.000 2.211 114 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 114 K C -0.497 176.123 176.600 0.034 0.000 1.024 114 K CA -0.535 55.772 56.287 0.033 0.000 0.887 114 K CB 1.655 34.172 32.500 0.028 0.000 1.084 114 K HN 0.275 nan 8.250 nan 0.000 0.463 115 V N 5.051 124.983 119.914 0.031 0.000 2.162 115 V HA 0.128 4.248 4.120 -0.000 0.000 0.255 115 V C 0.305 176.415 176.094 0.026 0.000 1.304 115 V CA -0.400 61.919 62.300 0.032 0.000 1.198 115 V CB -0.887 30.958 31.823 0.037 0.000 1.333 115 V HN 0.730 nan 8.190 nan 0.000 0.493 116 I N 4.056 124.639 120.570 0.022 0.000 2.749 116 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 116 I C 1.163 177.285 176.117 0.008 0.000 0.993 116 I CA 0.577 61.884 61.300 0.013 0.000 2.393 116 I CB -0.887 37.118 38.000 0.008 0.000 1.549 116 I HN 0.741 nan 8.210 nan 0.000 1.045 117 G N 1.887 110.694 108.800 0.012 0.000 3.306 117 G HA2 0.253 4.213 3.960 -0.000 0.000 0.672 117 G HA3 0.253 4.213 3.960 -0.000 0.000 0.672 117 G C -0.202 174.706 174.900 0.013 0.000 1.212 117 G CA -0.564 44.541 45.100 0.008 0.000 1.150 117 G HN 0.749 nan 8.290 nan 0.000 0.509 118 G N 0.805 109.612 108.800 0.011 0.000 4.340 118 G HA2 0.403 4.363 3.960 -0.000 0.000 0.232 118 G HA3 0.403 4.363 3.960 -0.000 0.000 0.232 118 G C -0.005 174.896 174.900 0.001 0.000 3.572 118 G CA 0.681 45.784 45.100 0.005 0.000 0.648 118 G HN 0.529 nan 8.290 nan 0.000 0.221 119 D N 0.673 121.062 120.400 -0.018 0.000 2.355 119 D HA 0.015 4.654 4.640 -0.000 0.000 0.206 119 D C 1.800 178.014 176.300 -0.144 0.000 1.010 119 D CA 0.890 54.879 54.000 -0.018 0.000 0.875 119 D CB 0.439 41.245 40.800 0.011 0.000 0.966 119 D HN 0.594 nan 8.370 nan 0.000 0.512 120 D N -0.269 120.050 120.400 -0.136 0.000 2.332 120 D HA -0.083 4.557 4.640 -0.000 0.000 0.244 120 D C 1.372 177.506 176.300 -0.277 0.000 1.136 120 D CA 0.080 53.978 54.000 -0.170 0.000 0.884 120 D CB -0.040 40.709 40.800 -0.085 0.000 0.906 120 D HN -0.020 nan 8.370 nan 0.000 0.520 121 L N 0.616 121.554 121.223 -0.476 0.000 2.610 121 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 121 L C 1.945 178.287 176.870 -0.880 0.000 1.149 121 L CA 0.728 55.225 54.840 -0.572 0.000 0.872 121 L CB -0.715 41.056 42.059 -0.480 0.000 0.992 121 L HN 0.245 nan 8.230 nan 0.000 0.447 122 S N -2.441 112.702 115.700 -0.928 0.000 2.474 122 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 122 S C 1.821 176.315 174.600 -0.178 0.000 0.997 122 S CA 1.059 58.963 58.200 -0.494 0.000 0.949 122 S CB -0.913 62.160 63.200 -0.213 0.000 0.766 122 S HN 0.593 nan 8.310 nan 0.000 0.517 123 T N -0.678 113.767 114.554 -0.181 0.000 3.118 123 T HA 0.217 4.567 4.350 -0.000 0.000 0.260 123 T C 1.258 175.926 174.700 -0.053 0.000 1.139 123 T CA 0.100 62.149 62.100 -0.085 0.000 1.085 123 T CB -0.340 68.485 68.868 -0.073 0.000 0.934 123 T HN 0.197 nan 8.240 nan 0.000 0.518 124 L N 1.638 122.825 121.223 -0.060 0.000 2.509 124 L HA 0.279 4.619 4.340 -0.000 0.000 0.222 124 L C 1.041 177.937 176.870 0.044 0.000 1.123 124 L CA 0.495 55.335 54.840 0.000 0.000 0.856 124 L CB -1.032 41.037 42.059 0.017 0.000 0.985 124 L HN 0.234 nan 8.230 nan 0.000 0.456 125 T N 0.707 115.295 114.554 0.057 0.000 2.778 125 T HA 0.296 4.645 4.350 -0.000 0.000 0.282 125 T C 1.313 176.040 174.700 0.045 0.000 0.983 125 T CA 0.876 63.021 62.100 0.075 0.000 1.193 125 T CB -0.024 68.892 68.868 0.081 0.000 0.938 125 T HN 0.580 nan 8.240 nan 0.000 0.523 126 G N 3.079 111.906 108.800 0.046 0.000 2.168 126 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 126 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 126 G C 0.169 175.088 174.900 0.032 0.000 0.977 126 G CA 0.218 45.338 45.100 0.033 0.000 0.659 126 G HN 0.665 nan 8.290 nan 0.000 0.533 127 K N -0.169 120.253 120.400 0.037 0.000 2.211 127 K HA 0.434 4.754 4.320 -0.000 0.000 0.237 127 K C -0.328 176.302 176.600 0.050 0.000 1.002 127 K CA -0.923 55.391 56.287 0.044 0.000 0.885 127 K CB 0.952 33.473 32.500 0.035 0.000 1.136 127 K HN 0.198 nan 8.250 nan 0.000 0.448 128 N N 0.360 119.100 118.700 0.066 0.000 2.419 128 N HA 0.215 4.955 4.740 -0.000 0.000 0.264 128 N C -1.045 174.498 175.510 0.055 0.000 1.031 128 N CA -0.463 52.617 53.050 0.049 0.000 0.951 128 N CB 1.260 39.773 38.487 0.043 0.000 1.101 128 N HN 0.155 nan 8.380 nan 0.000 0.488 129 V N 2.991 122.937 119.914 0.053 0.000 2.513 129 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 129 V C -0.181 175.956 176.094 0.071 0.000 1.035 129 V CA -0.840 61.494 62.300 0.056 0.000 0.889 129 V CB 1.842 33.697 31.823 0.054 0.000 0.988 129 V HN 0.563 nan 8.190 nan 0.000 0.440 130 L N 5.884 127.147 121.223 0.066 0.000 2.318 130 L HA 0.582 4.922 4.340 -0.000 0.000 0.277 130 L C -0.756 176.170 176.870 0.094 0.000 1.008 130 L CA -0.386 54.502 54.840 0.080 0.000 0.846 130 L CB 1.105 43.181 42.059 0.027 0.000 1.220 130 L HN 0.596 nan 8.230 nan 0.000 0.423 131 I N 5.084 125.726 120.570 0.120 0.000 2.395 131 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 131 I C -0.228 175.989 176.117 0.167 0.000 1.023 131 I CA -0.539 60.832 61.300 0.117 0.000 1.350 131 I CB 1.668 39.732 38.000 0.107 0.000 1.409 131 I HN 0.242 nan 8.210 nan 0.000 0.507 132 V N 5.515 125.535 119.914 0.176 0.000 2.378 132 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 132 V C -0.257 176.001 176.094 0.275 0.000 1.016 132 V CA -0.498 61.959 62.300 0.262 0.000 0.840 132 V CB 1.473 33.479 31.823 0.305 0.000 0.994 132 V HN 0.731 nan 8.190 nan 0.000 0.431 133 E N 2.796 123.199 120.200 0.338 0.000 2.336 133 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 133 E C 0.321 177.072 176.600 0.252 0.000 0.906 133 E CA -0.517 56.030 56.400 0.245 0.000 0.781 133 E CB 1.923 31.720 29.700 0.162 0.000 1.261 133 E HN 0.612 nan 8.360 nan 0.000 0.436 134 D N 2.800 123.285 120.400 0.143 0.000 2.110 134 D HA 0.025 4.664 4.640 -0.000 0.000 0.202 134 D C 0.684 176.972 176.300 -0.020 0.000 0.975 134 D CA 0.773 54.806 54.000 0.055 0.000 0.839 134 D CB 0.318 41.142 40.800 0.040 0.000 0.996 134 D HN 0.364 nan 8.370 nan 0.000 0.464 135 I N -0.492 120.073 120.570 -0.009 0.000 2.775 135 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 135 I C -1.697 174.430 176.117 0.016 0.000 1.287 135 I CA -1.060 60.229 61.300 -0.017 0.000 1.029 135 I CB 2.227 40.183 38.000 -0.074 0.000 1.282 135 I HN -0.221 nan 8.210 nan 0.000 0.426 136 I N 6.693 127.299 120.570 0.060 0.000 2.312 136 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 136 I C 0.064 176.234 176.117 0.088 0.000 1.008 136 I CA 0.150 61.514 61.300 0.107 0.000 1.226 136 I CB 0.921 39.035 38.000 0.191 0.000 1.371 136 I HN 0.697 nan 8.210 nan 0.000 0.468 137 D N 3.461 123.918 120.400 0.095 0.000 2.970 137 D HA -0.022 4.618 4.640 -0.000 0.000 0.236 137 D C 1.755 178.139 176.300 0.139 0.000 1.415 137 D CA 1.214 55.285 54.000 0.118 0.000 1.279 137 D CB 0.426 41.323 40.800 0.162 0.000 0.932 137 D HN 0.506 nan 8.370 nan 0.000 0.216 138 T N -2.136 112.522 114.554 0.172 0.000 2.915 138 T HA 0.159 4.509 4.350 -0.000 0.000 0.269 138 T C 1.583 176.356 174.700 0.122 0.000 1.071 138 T CA 1.958 64.142 62.100 0.140 0.000 1.132 138 T CB -0.059 68.894 68.868 0.142 0.000 0.878 138 T HN 0.526 nan 8.240 nan 0.000 0.479 139 G N 0.807 109.683 108.800 0.126 0.000 2.176 139 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 139 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 139 G C 0.819 175.746 174.900 0.046 0.000 0.986 139 G CA 0.596 45.757 45.100 0.101 0.000 0.643 139 G HN 0.554 nan 8.290 nan 0.000 0.522 140 K N 0.677 121.121 120.400 0.073 0.000 2.009 140 K HA 0.022 4.342 4.320 -0.000 0.000 0.210 140 K C 2.724 179.344 176.600 0.033 0.000 1.049 140 K CA 2.332 58.652 56.287 0.055 0.000 0.929 140 K CB -0.915 31.635 32.500 0.083 0.000 0.714 140 K HN 0.418 nan 8.250 nan 0.000 0.440 141 T N 0.779 115.366 114.554 0.056 0.000 2.580 141 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 141 T C 1.734 176.418 174.700 -0.026 0.000 1.063 141 T CA 1.969 64.090 62.100 0.034 0.000 1.170 141 T CB -0.339 68.559 68.868 0.050 0.000 0.863 141 T HN 0.139 nan 8.240 nan 0.000 0.418 142 M N 1.240 120.794 119.600 -0.076 0.000 2.108 142 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 142 M C 2.240 178.395 176.300 -0.242 0.000 1.066 142 M CA 1.540 56.723 55.300 -0.195 0.000 1.107 142 M CB -0.824 31.551 32.600 -0.375 0.000 1.356 142 M HN 0.229 nan 8.290 nan 0.000 0.406 143 Q N -1.299 118.379 119.800 -0.204 0.000 2.030 143 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 143 Q C 1.824 177.779 176.000 -0.076 0.000 0.986 143 Q CA 2.509 58.226 55.803 -0.142 0.000 0.843 143 Q CB -0.237 28.462 28.738 -0.066 0.000 0.904 143 Q HN 0.554 nan 8.270 nan 0.000 0.420 144 T N 1.626 116.155 114.554 -0.042 0.000 2.684 144 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 144 T C 1.772 176.464 174.700 -0.012 0.000 1.036 144 T CA 0.916 63.008 62.100 -0.014 0.000 1.148 144 T CB -0.279 68.593 68.868 0.006 0.000 0.863 144 T HN 0.233 nan 8.240 nan 0.000 0.436 145 L N 0.410 121.620 121.223 -0.022 0.000 1.994 145 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 145 L C 2.403 179.271 176.870 -0.004 0.000 1.071 145 L CA 1.271 56.107 54.840 -0.006 0.000 0.745 145 L CB -0.434 41.617 42.059 -0.013 0.000 0.892 145 L HN 0.234 nan 8.230 nan 0.000 0.431 146 L N -0.533 120.666 121.223 -0.041 0.000 2.043 146 L HA -0.258 4.081 4.340 -0.000 0.000 0.212 146 L C 2.789 179.656 176.870 -0.004 0.000 1.075 146 L CA 1.618 56.443 54.840 -0.025 0.000 0.752 146 L CB -1.371 40.649 42.059 -0.065 0.000 0.891 146 L HN 0.197 nan 8.230 nan 0.000 0.432 147 S N -0.821 114.870 115.700 -0.014 0.000 2.356 147 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 147 S C 1.999 176.593 174.600 -0.011 0.000 1.032 147 S CA 0.977 59.170 58.200 -0.013 0.000 1.005 147 S CB -0.224 62.967 63.200 -0.015 0.000 0.867 147 S HN 0.349 nan 8.310 nan 0.000 0.449 148 L N 1.185 122.416 121.223 0.014 0.000 2.017 148 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 148 L C 2.195 179.129 176.870 0.106 0.000 1.073 148 L CA 1.407 56.276 54.840 0.049 0.000 0.745 148 L CB -0.446 41.666 42.059 0.088 0.000 0.894 148 L HN 0.227 nan 8.230 nan 0.000 0.432 149 V N -0.134 119.853 119.914 0.122 0.000 2.407 149 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 149 V C 2.605 178.773 176.094 0.124 0.000 1.055 149 V CA 1.986 64.392 62.300 0.178 0.000 1.049 149 V CB -0.763 31.124 31.823 0.106 0.000 0.662 149 V HN 0.517 nan 8.190 nan 0.000 0.455 150 R N 0.041 120.565 120.500 0.040 0.000 2.120 150 R HA -0.221 4.118 4.340 -0.000 0.000 0.234 150 R C 2.288 178.554 176.300 -0.058 0.000 1.123 150 R CA 1.752 57.855 56.100 0.005 0.000 0.975 150 R CB -0.298 29.998 30.300 -0.007 0.000 0.866 150 R HN 0.563 nan 8.270 nan 0.000 0.446 151 Q N -0.636 119.070 119.800 -0.157 0.000 2.297 151 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 151 Q C 0.486 176.183 176.000 -0.506 0.000 0.981 151 Q CA 1.425 57.010 55.803 -0.363 0.000 0.876 151 Q CB 0.102 28.513 28.738 -0.545 0.000 0.921 151 Q HN 0.555 nan 8.270 nan 0.000 0.446 152 Y N -0.058 120.246 120.300 0.006 0.000 2.485 152 Y HA 0.144 4.694 4.550 -0.000 0.000 0.260 152 Y C -0.117 175.788 175.900 0.007 0.000 1.173 152 Y CA -0.602 57.502 58.100 0.007 0.000 1.252 152 Y CB 0.503 38.967 38.460 0.007 0.000 1.123 152 Y HN 0.037 nan 8.280 nan 0.000 0.524 153 N N 0.659 119.402 118.700 0.071 0.000 2.642 153 N HA -0.142 4.598 4.740 -0.000 0.000 0.269 153 N C -2.949 172.603 175.510 0.069 0.000 1.073 153 N CA 0.472 53.554 53.050 0.054 0.000 0.748 153 N CB -0.906 37.602 38.487 0.035 0.000 0.894 153 N HN 0.279 nan 8.380 nan 0.000 0.548 154 P HA 0.116 nan 4.420 nan 0.000 0.276 154 P C 0.843 178.169 177.300 0.043 0.000 1.252 154 P CA -0.389 62.749 63.100 0.063 0.000 0.802 154 P CB 1.336 33.077 31.700 0.069 0.000 1.035 155 K N 0.188 120.609 120.400 0.035 0.000 2.057 155 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 155 K C 1.038 177.645 176.600 0.012 0.000 1.050 155 K CA 1.207 57.507 56.287 0.021 0.000 0.935 155 K CB 0.061 32.571 32.500 0.018 0.000 0.715 155 K HN 0.466 nan 8.250 nan 0.000 0.439 156 M N 0.212 119.822 119.600 0.016 0.000 2.471 156 M HA 0.265 4.745 4.480 -0.000 0.000 0.284 156 M C -2.026 174.298 176.300 0.040 0.000 1.203 156 M CA -0.765 54.545 55.300 0.016 0.000 0.915 156 M CB 2.208 34.800 32.600 -0.014 0.000 1.734 156 M HN -0.249 nan 8.290 nan 0.000 0.485 157 V N 3.090 123.037 119.914 0.054 0.000 2.709 157 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 157 V C -1.035 175.122 176.094 0.103 0.000 1.062 157 V CA -0.693 61.654 62.300 0.077 0.000 0.901 157 V CB 2.193 34.062 31.823 0.077 0.000 1.003 157 V HN 0.813 nan 8.190 nan 0.000 0.425 158 K N 2.253 122.737 120.400 0.140 0.000 2.464 158 K HA 0.815 5.134 4.320 -0.000 0.000 0.253 158 K C -1.364 175.383 176.600 0.245 0.000 0.933 158 K CA -0.455 55.956 56.287 0.206 0.000 0.801 158 K CB 2.347 35.023 32.500 0.293 0.000 1.271 158 K HN 0.441 nan 8.250 nan 0.000 0.430 159 V N 1.510 121.598 119.914 0.290 0.000 2.628 159 V HA 0.861 4.981 4.120 -0.000 0.000 0.306 159 V C -0.823 175.516 176.094 0.410 0.000 1.045 159 V CA -1.076 61.411 62.300 0.312 0.000 0.905 159 V CB 1.807 33.829 31.823 0.332 0.000 0.997 159 V HN 0.827 nan 8.190 nan 0.000 0.436 160 A N 2.680 125.731 122.820 0.386 0.000 2.335 160 A HA 0.805 5.125 4.320 -0.000 0.000 0.304 160 A C -0.433 177.428 177.584 0.461 0.000 1.118 160 A CA -0.446 51.862 52.037 0.453 0.000 0.757 160 A CB 1.656 20.858 19.000 0.337 0.000 1.188 160 A HN 0.723 nan 8.150 nan 0.000 0.460 161 S N 1.878 117.792 115.700 0.356 0.000 2.502 161 S HA 0.439 4.909 4.470 -0.000 0.000 0.304 161 S C 0.755 175.331 174.600 -0.040 0.000 1.097 161 S CA -0.598 57.724 58.200 0.204 0.000 1.045 161 S CB 1.063 64.361 63.200 0.163 0.000 1.019 161 S HN 1.037 nan 8.310 nan 0.000 0.481 162 L N 5.901 126.845 121.223 -0.464 0.000 2.017 162 L HA 0.316 4.656 4.340 -0.000 0.000 0.208 162 L C -0.164 176.611 176.870 -0.158 0.000 1.073 162 L CA 1.939 56.337 54.840 -0.737 0.000 0.745 162 L CB -0.273 41.227 42.059 -0.933 0.000 0.894 162 L HN 0.695 nan 8.230 nan 0.000 0.432 163 L N -1.366 119.811 121.223 -0.077 0.000 2.323 163 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 163 L C -1.047 175.842 176.870 0.033 0.000 1.012 163 L CA -0.931 53.922 54.840 0.022 0.000 0.820 163 L CB 2.005 44.064 42.059 -0.001 0.000 1.334 163 L HN -0.469 nan 8.230 nan 0.000 0.427 164 V N 1.374 121.319 119.914 0.053 0.000 2.569 164 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 164 V C -0.451 175.674 176.094 0.052 0.000 1.044 164 V CA -0.699 61.632 62.300 0.051 0.000 0.874 164 V CB 2.011 33.857 31.823 0.038 0.000 1.002 164 V HN 0.638 nan 8.190 nan 0.000 0.424 165 K N 4.078 124.508 120.400 0.050 0.000 2.201 165 K HA 0.477 4.797 4.320 -0.000 0.000 0.278 165 K C 0.063 176.693 176.600 0.050 0.000 1.027 165 K CA -0.426 55.889 56.287 0.047 0.000 0.909 165 K CB 0.794 33.320 32.500 0.043 0.000 1.062 165 K HN 0.544 nan 8.250 nan 0.000 0.465 166 R N 2.720 123.248 120.500 0.047 0.000 2.248 166 R HA 0.123 4.463 4.340 -0.000 0.000 0.337 166 R C -0.688 175.637 176.300 0.042 0.000 1.106 166 R CA -0.028 56.096 56.100 0.041 0.000 0.959 166 R CB 0.824 31.147 30.300 0.039 0.000 1.075 166 R HN 0.602 nan 8.270 nan 0.000 0.480 167 T N 1.616 116.198 114.554 0.046 0.000 2.923 167 T HA 0.315 4.665 4.350 -0.000 0.000 0.311 167 T C -1.974 172.753 174.700 0.045 0.000 1.183 167 T CA -1.800 60.328 62.100 0.048 0.000 1.020 167 T CB 1.672 70.578 68.868 0.064 0.000 1.165 167 T HN 0.253 nan 8.240 nan 0.000 0.482 168 P HA -0.029 nan 4.420 nan 0.000 0.222 168 P C 1.039 178.362 177.300 0.039 0.000 1.147 168 P CA 0.734 63.854 63.100 0.034 0.000 0.790 168 P CB 0.152 31.869 31.700 0.027 0.000 0.780 169 R N -0.006 120.523 120.500 0.048 0.000 2.148 169 R HA 0.061 4.401 4.340 -0.000 0.000 0.223 169 R C 1.573 177.911 176.300 0.063 0.000 1.088 169 R CA 0.272 56.404 56.100 0.053 0.000 0.985 169 R CB -0.762 29.575 30.300 0.062 0.000 0.880 169 R HN 0.127 nan 8.270 nan 0.000 0.451 170 S N 0.502 116.244 115.700 0.070 0.000 2.563 170 S HA -0.007 4.463 4.470 -0.000 0.000 0.284 170 S C 1.359 176.003 174.600 0.073 0.000 1.331 170 S CA -0.455 57.793 58.200 0.081 0.000 1.047 170 S CB 1.159 64.407 63.200 0.079 0.000 0.859 170 S HN 0.008 nan 8.310 nan 0.000 0.514 171 V N 4.111 124.077 119.914 0.087 0.000 3.129 171 V HA 0.220 4.340 4.120 -0.000 0.000 0.259 171 V C 1.908 178.053 176.094 0.084 0.000 1.116 171 V CA 1.263 63.611 62.300 0.081 0.000 1.127 171 V CB -0.748 31.128 31.823 0.088 0.000 0.742 171 V HN 1.287 nan 8.190 nan 0.000 0.474 172 G N -1.074 107.783 108.800 0.095 0.000 2.163 172 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.213 172 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.213 172 G C 0.053 174.998 174.900 0.076 0.000 0.991 172 G CA 0.001 45.142 45.100 0.069 0.000 0.653 172 G HN 0.471 nan 8.290 nan 0.000 0.518 173 Y N 2.508 122.823 120.300 0.025 0.000 2.610 173 Y HA 0.464 5.014 4.550 -0.000 0.000 0.332 173 Y C 0.464 176.376 175.900 0.021 0.000 1.201 173 Y CA 0.269 58.383 58.100 0.024 0.000 1.465 173 Y CB 0.576 39.056 38.460 0.033 0.000 1.283 173 Y HN 0.133 nan 8.280 nan 0.000 0.563 174 K N 8.321 128.127 120.400 -0.990 0.000 2.376 174 K HA 0.374 4.694 4.320 -0.000 0.000 0.257 174 K C -2.724 173.294 176.600 -0.970 0.000 0.939 174 K CA -1.862 53.997 56.287 -0.713 0.000 0.809 174 K CB 1.762 34.047 32.500 -0.357 0.000 1.121 174 K HN 0.450 nan 8.250 nan 0.000 0.425 175 P HA 0.174 nan 4.420 nan 0.000 0.274 175 P C -0.330 176.874 177.300 -0.161 0.000 1.256 175 P CA -0.303 62.704 63.100 -0.156 0.000 0.795 175 P CB 0.658 32.422 31.700 0.106 0.000 1.038 176 D N -1.232 119.109 120.400 -0.098 0.000 2.234 176 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 176 D C -0.221 175.635 176.300 -0.741 0.000 0.962 176 D CA 1.276 55.034 54.000 -0.404 0.000 0.855 176 D CB -0.192 40.374 40.800 -0.391 0.000 0.951 176 D HN 0.274 nan 8.370 nan 0.000 0.500 177 F N -0.076 119.896 119.950 0.037 0.000 2.547 177 F HA 0.516 5.043 4.527 -0.000 0.000 0.316 177 F C -0.575 175.254 175.800 0.048 0.000 1.121 177 F CA -1.185 56.839 58.000 0.040 0.000 0.911 177 F CB 1.911 40.955 39.000 0.074 0.000 1.179 177 F HN -0.411 nan 8.300 nan 0.000 0.443 178 V N 1.942 121.941 119.914 0.143 0.000 2.686 178 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 178 V C 0.459 176.534 176.094 -0.032 0.000 1.065 178 V CA -0.508 61.825 62.300 0.055 0.000 0.894 178 V CB 1.586 33.405 31.823 -0.006 0.000 1.004 178 V HN 0.972 nan 8.190 nan 0.000 0.424 179 G N 3.437 112.188 108.800 -0.081 0.000 2.439 179 G HA2 0.117 4.076 3.960 -0.000 0.000 0.212 179 G HA3 0.117 4.076 3.960 -0.000 0.000 0.212 179 G C -0.014 174.485 174.900 -0.668 0.000 1.199 179 G CA 0.796 45.702 45.100 -0.322 0.000 0.807 179 G HN 0.436 nan 8.290 nan 0.000 0.537 180 F N -0.574 119.330 119.950 -0.077 0.000 2.578 180 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 180 F C -0.354 175.425 175.800 -0.035 0.000 1.094 180 F CA -1.225 56.740 58.000 -0.059 0.000 0.923 180 F CB 2.417 41.374 39.000 -0.071 0.000 1.230 180 F HN -0.027 nan 8.300 nan 0.000 0.450 181 E N 4.496 124.782 120.200 0.144 0.000 2.092 181 E HA 0.553 4.903 4.350 -0.000 0.000 0.271 181 E C -1.125 175.550 176.600 0.124 0.000 0.919 181 E CA -0.476 55.980 56.400 0.094 0.000 0.760 181 E CB 0.998 30.724 29.700 0.043 0.000 1.106 181 E HN 0.688 nan 8.360 nan 0.000 0.408 182 I N 1.343 121.990 120.570 0.128 0.000 2.863 182 I HA 0.697 4.867 4.170 -0.000 0.000 0.311 182 I C -2.631 173.556 176.117 0.117 0.000 1.026 182 I CA -3.003 58.398 61.300 0.169 0.000 1.077 182 I CB 1.740 39.871 38.000 0.218 0.000 1.262 182 I HN 0.265 nan 8.210 nan 0.000 0.461 183 P HA 0.095 nan 4.420 nan 0.000 0.275 183 P C -1.044 176.262 177.300 0.010 0.000 1.266 183 P CA -0.110 63.031 63.100 0.068 0.000 0.793 183 P CB 0.332 32.086 31.700 0.090 0.000 1.074 184 D N 0.882 121.286 120.400 0.008 0.000 2.545 184 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 184 D C -0.616 175.671 176.300 -0.022 0.000 1.150 184 D CA 0.312 54.316 54.000 0.007 0.000 1.046 184 D CB -0.821 39.994 40.800 0.026 0.000 1.098 184 D HN 0.112 nan 8.370 nan 0.000 0.502 185 K N 1.940 122.295 120.400 -0.076 0.000 2.469 185 K HA 0.235 4.555 4.320 -0.000 0.000 0.254 185 K C -0.795 175.755 176.600 -0.083 0.000 0.939 185 K CA -1.073 55.143 56.287 -0.118 0.000 0.812 185 K CB 1.634 33.949 32.500 -0.307 0.000 1.301 185 K HN 0.078 nan 8.250 nan 0.000 0.433 186 F N 3.525 123.385 119.950 -0.150 0.000 2.439 186 F HA 0.099 4.626 4.527 -0.000 0.000 0.356 186 F C 0.183 175.870 175.800 -0.189 0.000 1.161 186 F CA -0.586 57.349 58.000 -0.110 0.000 1.151 186 F CB 0.333 39.304 39.000 -0.047 0.000 1.222 186 F HN 0.236 nan 8.300 nan 0.000 0.558 187 V N 5.532 125.137 119.914 -0.515 0.000 2.743 187 V HA 0.830 4.950 4.120 -0.000 0.000 0.301 187 V C -0.365 175.448 176.094 -0.467 0.000 1.057 187 V CA -0.443 61.600 62.300 -0.429 0.000 1.006 187 V CB 1.080 32.700 31.823 -0.338 0.000 1.024 187 V HN 0.621 nan 8.190 nan 0.000 0.473 188 V N -0.209 119.516 119.914 -0.315 0.000 3.158 188 V HA 1.121 5.241 4.120 -0.000 0.000 0.311 188 V C 0.291 176.326 176.094 -0.098 0.000 1.181 188 V CA -0.234 61.939 62.300 -0.212 0.000 1.054 188 V CB 0.892 32.525 31.823 -0.316 0.000 1.085 188 V HN 2.634 nan 8.190 nan 0.000 0.446 189 G N -0.414 108.403 108.800 0.029 0.000 2.619 189 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 189 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 189 G C -0.572 174.424 174.900 0.160 0.000 1.256 189 G CA 0.312 45.471 45.100 0.099 0.000 0.826 189 G HN 2.535 nan 8.290 nan 0.000 0.619 190 Y N -1.010 119.297 120.300 0.012 0.000 3.168 190 Y HA -0.005 4.545 4.550 -0.000 0.000 0.207 190 Y C 1.828 177.702 175.900 -0.043 0.000 1.280 190 Y CA 2.739 60.835 58.100 -0.008 0.000 1.235 190 Y CB -1.329 37.129 38.460 -0.004 0.000 1.370 190 Y HN 2.652 nan 8.280 nan 0.000 0.537 191 A N -1.834 120.934 122.820 -0.087 0.000 3.737 191 A HA -0.290 4.030 4.320 -0.000 0.000 0.260 191 A C 0.148 177.767 177.584 0.058 0.000 1.021 191 A CA 0.991 53.003 52.037 -0.041 0.000 1.356 191 A CB -1.863 16.947 19.000 -0.317 0.000 1.043 191 A HN 0.582 nan 8.150 nan 0.000 0.877 192 L N 2.564 123.813 121.223 0.044 0.000 2.290 192 L HA 0.510 4.849 4.340 -0.000 0.000 0.284 192 L C 0.582 177.497 176.870 0.075 0.000 1.078 192 L CA 0.532 55.381 54.840 0.015 0.000 0.815 192 L CB 0.852 42.870 42.059 -0.068 0.000 1.162 192 L HN 0.516 nan 8.230 nan 0.000 0.435 193 D N 1.898 122.373 120.400 0.126 0.000 2.506 193 D HA 0.236 4.876 4.640 -0.000 0.000 0.254 193 D C -1.196 175.398 176.300 0.490 0.000 1.089 193 D CA -0.487 53.676 54.000 0.271 0.000 1.050 193 D CB 1.504 42.423 40.800 0.198 0.000 1.221 193 D HN 0.326 nan 8.370 nan 0.000 0.589 194 Y N 0.298 120.865 120.300 0.446 0.000 2.400 194 Y HA 0.235 4.785 4.550 -0.000 0.000 0.335 194 Y C -0.665 175.447 175.900 0.353 0.000 1.066 194 Y CA -0.866 57.536 58.100 0.504 0.000 1.285 194 Y CB -0.164 38.654 38.460 0.596 0.000 1.103 194 Y HN 0.412 nan 8.280 nan 0.000 0.490 195 N N 4.926 123.598 118.700 -0.046 0.000 2.740 195 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 195 N C -0.088 175.463 175.510 0.067 0.000 1.062 195 N CA 1.520 54.537 53.050 -0.055 0.000 0.704 195 N CB -0.656 37.716 38.487 -0.191 0.000 0.968 195 N HN 0.894 nan 8.380 nan 0.000 0.547 196 E N -4.339 115.889 120.200 0.046 0.000 4.071 196 E HA -0.267 4.083 4.350 -0.000 0.000 0.355 196 E C -0.222 176.254 176.600 -0.206 0.000 0.653 196 E CA 1.289 57.644 56.400 -0.075 0.000 1.298 196 E CB -1.594 28.005 29.700 -0.168 0.000 1.712 196 E HN 0.692 nan 8.360 nan 0.000 0.416 197 Y N -0.329 119.917 120.300 -0.091 0.000 2.354 197 Y HA 0.403 4.952 4.550 -0.000 0.000 0.322 197 Y C 1.296 177.045 175.900 -0.251 0.000 1.253 197 Y CA 0.060 57.948 58.100 -0.353 0.000 1.272 197 Y CB 0.472 38.353 38.460 -0.965 0.000 1.255 197 Y HN -0.033 nan 8.280 nan 0.000 0.500 198 F N -1.511 118.404 119.950 -0.059 0.000 2.746 198 F HA -0.289 4.237 4.527 -0.000 0.000 0.315 198 F C 1.376 177.180 175.800 0.006 0.000 0.666 198 F CA 0.029 57.890 58.000 -0.233 0.000 1.381 198 F CB -1.260 37.580 39.000 -0.266 0.000 1.739 198 F HN 0.563 nan 8.300 nan 0.000 0.322 199 R N 0.731 121.348 120.500 0.194 0.000 2.119 199 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 199 R C 0.764 177.186 176.300 0.203 0.000 1.088 199 R CA 1.327 57.536 56.100 0.182 0.000 0.984 199 R CB -0.207 30.189 30.300 0.159 0.000 0.884 199 R HN 0.408 nan 8.270 nan 0.000 0.447 200 D N 1.181 121.730 120.400 0.248 0.000 2.845 200 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 200 D C -0.420 176.054 176.300 0.290 0.000 1.158 200 D CA -0.019 54.130 54.000 0.249 0.000 0.990 200 D CB 0.027 40.977 40.800 0.251 0.000 1.094 200 D HN -0.074 nan 8.370 nan 0.000 0.486 201 L N 0.452 121.803 121.223 0.213 0.000 2.476 201 L HA 0.284 4.623 4.340 -0.000 0.000 0.269 201 L C 0.582 177.502 176.870 0.083 0.000 0.965 201 L CA -0.515 54.430 54.840 0.175 0.000 0.845 201 L CB 1.618 43.805 42.059 0.213 0.000 1.259 201 L HN -0.045 nan 8.230 nan 0.000 0.403 202 N N 1.364 120.026 118.700 -0.063 0.000 2.058 202 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 202 N C -0.420 175.020 175.510 -0.116 0.000 1.037 202 N CA 0.981 53.903 53.050 -0.214 0.000 0.848 202 N CB 0.034 38.160 38.487 -0.602 0.000 1.021 202 N HN 0.657 nan 8.380 nan 0.000 0.422 203 H N -0.725 118.391 119.070 0.077 0.000 2.481 203 H HA 0.287 4.843 4.556 -0.000 0.000 0.339 203 H C -0.515 174.799 175.328 -0.024 0.000 1.131 203 H CA -0.936 55.102 56.048 -0.017 0.000 1.301 203 H CB 1.563 31.238 29.762 -0.146 0.000 1.476 203 H HN -0.184 nan 8.280 nan 0.000 0.529 204 V N 3.229 123.166 119.914 0.040 0.000 2.427 204 V HA 0.085 4.205 4.120 -0.000 0.000 0.268 204 V C -0.058 176.038 176.094 0.003 0.000 1.046 204 V CA -0.057 62.236 62.300 -0.011 0.000 0.970 204 V CB -0.452 31.321 31.823 -0.084 0.000 1.001 204 V HN 0.833 nan 8.190 nan 0.000 0.476 205 C N 4.424 123.695 119.300 -0.049 0.000 2.771 205 C HA 0.727 5.187 4.460 -0.000 0.000 0.333 205 C C 0.079 174.957 174.990 -0.187 0.000 1.267 205 C CA -0.956 58.020 59.018 -0.070 0.000 1.721 205 C CB 1.832 29.524 27.740 -0.079 0.000 2.222 205 C HN 0.531 nan 8.230 nan 0.000 0.485 206 V N 2.046 121.847 119.914 -0.189 0.000 2.481 206 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 206 V C 0.145 176.090 176.094 -0.247 0.000 1.042 206 V CA -0.121 62.024 62.300 -0.258 0.000 0.928 206 V CB 1.173 32.842 31.823 -0.257 0.000 0.986 206 V HN 0.622 nan 8.190 nan 0.000 0.462 207 I N 3.560 123.959 120.570 -0.285 0.000 2.720 207 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 207 I C 0.939 176.943 176.117 -0.188 0.000 1.090 207 I CA 0.162 61.265 61.300 -0.329 0.000 1.384 207 I CB 0.890 38.650 38.000 -0.400 0.000 1.420 207 I HN 0.750 nan 8.210 nan 0.000 0.575 208 S N 3.301 118.924 115.700 -0.128 0.000 2.669 208 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 208 S C 0.774 175.335 174.600 -0.065 0.000 1.225 208 S CA -0.680 57.482 58.200 -0.063 0.000 0.991 208 S CB 1.644 64.839 63.200 -0.009 0.000 0.987 208 S HN 0.597 nan 8.310 nan 0.000 0.552 209 E N 1.058 121.231 120.200 -0.045 0.000 2.150 209 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 209 E C 2.279 178.864 176.600 -0.025 0.000 0.985 209 E CA 1.816 58.191 56.400 -0.042 0.000 0.814 209 E CB -0.985 28.698 29.700 -0.029 0.000 0.752 209 E HN 0.957 nan 8.360 nan 0.000 0.466 210 T N -1.902 112.648 114.554 -0.007 0.000 2.821 210 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 210 T C 2.088 176.796 174.700 0.013 0.000 1.046 210 T CA 1.376 63.476 62.100 -0.000 0.000 1.139 210 T CB -0.594 68.281 68.868 0.012 0.000 0.871 210 T HN 0.152 nan 8.240 nan 0.000 0.454 211 G N 1.224 110.067 108.800 0.071 0.000 2.402 211 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 211 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 211 G C 1.745 176.761 174.900 0.194 0.000 1.162 211 G CA 0.498 45.740 45.100 0.237 0.000 0.777 211 G HN 0.488 nan 8.290 nan 0.000 0.539 212 K N 0.352 120.723 120.400 -0.049 0.000 2.097 212 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 212 K C 2.914 179.589 176.600 0.125 0.000 1.049 212 K CA 1.014 57.200 56.287 -0.170 0.000 0.933 212 K CB -0.156 32.218 32.500 -0.211 0.000 0.717 212 K HN 0.280 nan 8.250 nan 0.000 0.442 213 A N 1.670 124.521 122.820 0.052 0.000 1.872 213 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 213 A C 2.018 179.608 177.584 0.009 0.000 1.187 213 A CA 1.451 53.512 52.037 0.040 0.000 0.614 213 A CB -0.339 18.660 19.000 -0.001 0.000 0.826 213 A HN 0.221 nan 8.150 nan 0.000 0.442 214 K N -1.563 118.784 120.400 -0.089 0.000 2.097 214 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 214 K C 0.741 177.123 176.600 -0.363 0.000 1.049 214 K CA 1.600 57.705 56.287 -0.303 0.000 0.933 214 K CB -0.242 31.933 32.500 -0.542 0.000 0.717 214 K HN 0.537 nan 8.250 nan 0.000 0.442 215 Y N 1.139 121.521 120.300 0.137 0.000 2.524 215 Y HA 0.247 4.797 4.550 -0.000 0.000 0.266 215 Y C 0.219 176.224 175.900 0.176 0.000 1.180 215 Y CA -0.459 57.712 58.100 0.119 0.000 1.244 215 Y CB 0.124 38.699 38.460 0.192 0.000 1.125 215 Y HN -0.070 nan 8.280 nan 0.000 0.524 216 K N 1.623 122.200 120.400 0.294 0.000 2.469 216 K HA 0.378 4.698 4.320 -0.000 0.000 0.274 216 K C -0.015 176.617 176.600 0.053 0.000 0.983 216 K CA 0.342 56.740 56.287 0.186 0.000 0.974 216 K CB 0.401 32.987 32.500 0.143 0.000 0.913 216 K HN 0.247 nan 8.250 nan 0.000 0.493 217 A N 0.000 122.810 122.820 -0.017 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 217 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486