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 3ggc_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE YCXXQSTGDI 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 0.000 174.552 174.600 -0.080 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 4 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 5 P HA 0.416 nan 4.420 nan 0.000 0.258 5 P C 0.881 178.136 177.300 -0.075 0.000 1.416 5 P CA 0.725 63.781 63.100 -0.073 0.000 0.927 5 P CB -0.235 31.429 31.700 -0.061 0.000 1.444 6 G N 0.158 108.904 108.800 -0.091 0.000 2.642 6 G HA2 -0.214 3.746 3.960 0.001 0.000 0.231 6 G HA3 -0.214 3.746 3.960 0.001 0.000 0.231 6 G C -0.632 174.185 174.900 -0.138 0.000 1.338 6 G CA -0.473 44.544 45.100 -0.137 0.000 0.883 6 G HN 0.099 nan 8.290 nan 0.000 0.570 7 V N 0.802 120.584 119.914 -0.220 0.000 2.403 7 V HA 0.327 4.447 4.120 0.001 0.000 0.265 7 V C 1.070 177.167 176.094 0.005 0.000 1.034 7 V CA -0.122 62.110 62.300 -0.114 0.000 1.036 7 V CB 0.795 32.531 31.823 -0.146 0.000 1.032 7 V HN 0.771 nan 8.190 nan 0.000 0.478 8 V N 7.641 127.545 119.914 -0.016 0.000 2.427 8 V HA 0.265 4.386 4.120 0.001 0.000 0.268 8 V C 0.284 176.357 176.094 -0.035 0.000 1.046 8 V CA -0.031 62.256 62.300 -0.022 0.000 0.970 8 V CB 0.909 32.708 31.823 -0.040 0.000 1.001 8 V HN 0.617 nan 8.190 nan 0.000 0.476 9 I N 4.478 125.009 120.570 -0.066 0.000 2.304 9 I HA 0.255 4.425 4.170 0.001 0.000 0.291 9 I C 0.707 176.700 176.117 -0.207 0.000 1.018 9 I CA 0.169 61.365 61.300 -0.172 0.000 1.260 9 I CB 1.396 39.219 38.000 -0.293 0.000 1.390 9 I HN 0.559 nan 8.210 nan 0.000 0.475 10 S N 4.310 119.896 115.700 -0.189 0.000 2.585 10 S HA 0.036 4.506 4.470 0.001 0.000 0.273 10 S C 0.886 175.387 174.600 -0.166 0.000 1.339 10 S CA -0.592 57.520 58.200 -0.147 0.000 1.028 10 S CB 0.867 64.000 63.200 -0.112 0.000 0.906 10 S HN 0.558 nan 8.310 nan 0.000 0.528 11 D N 1.242 121.577 120.400 -0.108 0.000 2.264 11 D HA -0.088 4.552 4.640 0.001 0.000 0.208 11 D C 1.179 177.438 176.300 -0.069 0.000 0.966 11 D CA 0.815 54.768 54.000 -0.078 0.000 0.864 11 D CB -0.044 40.730 40.800 -0.043 0.000 0.933 11 D HN 0.500 nan 8.370 nan 0.000 0.499 12 D N 0.894 121.250 120.400 -0.074 0.000 1.872 12 D HA -0.125 4.515 4.640 0.001 0.000 0.274 12 D C 0.549 176.810 176.300 -0.065 0.000 1.117 12 D CA 1.551 55.515 54.000 -0.059 0.000 0.998 12 D CB -0.162 40.603 40.800 -0.058 0.000 1.521 12 D HN 0.147 nan 8.370 nan 0.000 0.549 13 E N 0.343 120.495 120.200 -0.080 0.000 1.996 13 E HA 0.290 4.641 4.350 0.001 0.000 0.280 13 E C -1.869 174.645 176.600 -0.144 0.000 1.092 13 E CA -1.314 55.034 56.400 -0.087 0.000 0.862 13 E CB 0.157 29.808 29.700 -0.081 0.000 1.066 13 E HN 0.172 nan 8.360 nan 0.000 0.396 14 P HA -0.131 nan 4.420 nan 0.000 0.217 14 P C 1.183 178.277 177.300 -0.344 0.000 0.876 14 P CA 1.986 64.971 63.100 -0.192 0.000 1.034 14 P CB 0.197 31.928 31.700 0.052 0.000 0.655 15 G N -3.511 105.177 108.800 -0.187 0.000 2.890 15 G HA2 0.434 4.395 3.960 0.001 0.000 0.199 15 G HA3 0.434 4.395 3.960 0.001 0.000 0.199 15 G C -1.160 173.455 174.900 -0.475 0.000 1.729 15 G CA 0.000 44.901 45.100 -0.333 0.000 0.767 15 G HN 0.210 nan 8.290 nan 0.000 0.804 16 Y N 0.455 120.845 120.300 0.150 0.000 2.512 16 Y HA 0.459 5.010 4.550 0.001 0.000 0.348 16 Y C -0.714 175.276 175.900 0.149 0.000 0.990 16 Y CA -1.161 57.042 58.100 0.171 0.000 1.033 16 Y CB 1.876 40.519 38.460 0.305 0.000 1.259 16 Y HN 0.217 nan 8.280 nan 0.000 0.461 17 D N 2.287 122.856 120.400 0.282 0.000 2.425 17 D HA 0.060 4.701 4.640 0.001 0.000 0.247 17 D C 1.093 177.500 176.300 0.179 0.000 1.147 17 D CA 0.539 54.641 54.000 0.170 0.000 0.879 17 D CB 1.149 42.011 40.800 0.105 0.000 1.179 17 D HN 0.674 nan 8.370 nan 0.000 0.456 18 L N 2.781 124.087 121.223 0.139 0.000 2.043 18 L HA -0.230 4.111 4.340 0.001 0.000 0.212 18 L C 1.561 178.497 176.870 0.111 0.000 1.075 18 L CA 1.159 56.081 54.840 0.137 0.000 0.752 18 L CB -0.271 41.852 42.059 0.107 0.000 0.891 18 L HN 0.448 nan 8.230 nan 0.000 0.432 19 D N -0.164 120.274 120.400 0.064 0.000 2.371 19 D HA -0.081 4.559 4.640 0.001 0.000 0.221 19 D C 2.161 178.437 176.300 -0.040 0.000 0.986 19 D CA 0.657 54.671 54.000 0.023 0.000 0.899 19 D CB -0.044 40.763 40.800 0.012 0.000 0.902 19 D HN 0.388 nan 8.370 nan 0.000 0.530 20 L N -0.944 120.229 121.223 -0.084 0.000 2.313 20 L HA 0.067 4.408 4.340 0.001 0.000 0.214 20 L C 0.370 176.854 176.870 -0.644 0.000 1.119 20 L CA 0.572 55.206 54.840 -0.343 0.000 0.809 20 L CB -0.018 41.808 42.059 -0.388 0.000 0.933 20 L HN -0.122 nan 8.230 nan 0.000 0.449 21 F N -1.534 118.374 119.950 -0.069 0.000 2.618 21 F HA 0.496 5.024 4.527 0.002 0.000 0.332 21 F C 0.638 176.435 175.800 -0.005 0.000 1.061 21 F CA -1.322 56.619 58.000 -0.098 0.000 0.974 21 F CB 0.473 39.303 39.000 -0.283 0.000 1.310 21 F HN -0.310 nan 8.300 nan 0.000 0.491 22 C N 3.306 122.780 119.300 0.290 0.000 2.322 22 C HA 0.748 5.209 4.460 0.001 0.000 0.343 22 C C 0.134 175.304 174.990 0.301 0.000 1.190 22 C CA -0.374 58.783 59.018 0.231 0.000 1.704 22 C CB -1.605 26.251 27.740 0.193 0.000 2.293 22 C HN 0.642 nan 8.230 nan 0.000 0.523 23 I N 3.573 124.271 120.570 0.213 0.000 2.646 23 I HA 0.786 4.957 4.170 0.001 0.000 0.299 23 I C -2.642 173.534 176.117 0.098 0.000 1.036 23 I CA -2.104 59.324 61.300 0.214 0.000 1.074 23 I CB 1.811 39.961 38.000 0.250 0.000 1.258 23 I HN 0.426 nan 8.210 nan 0.000 0.430 24 P HA 0.199 nan 4.420 nan 0.000 0.265 24 P C -0.070 177.060 177.300 -0.283 0.000 1.193 24 P CA -0.130 62.840 63.100 -0.216 0.000 0.765 24 P CB 0.431 31.866 31.700 -0.442 0.000 0.823 25 N N 1.564 120.094 118.700 -0.283 0.000 2.205 25 N HA -0.190 4.551 4.740 0.001 0.000 0.186 25 N C 1.332 176.750 175.510 -0.153 0.000 1.015 25 N CA 1.400 54.357 53.050 -0.154 0.000 0.862 25 N CB -0.714 37.721 38.487 -0.086 0.000 0.986 25 N HN 0.674 nan 8.380 nan 0.000 0.429 26 H N -2.216 116.761 119.070 -0.155 0.000 2.559 26 H HA 0.032 4.589 4.556 0.001 0.000 0.273 26 H C 0.389 175.597 175.328 -0.199 0.000 1.000 26 H CA 0.744 56.654 56.048 -0.231 0.000 1.195 26 H CB -0.474 29.081 29.762 -0.346 0.000 1.368 26 H HN 0.242 nan 8.280 nan 0.000 0.592 27 Y N -0.235 120.148 120.300 0.138 0.000 2.481 27 Y HA 0.543 5.093 4.550 0.001 0.000 0.247 27 Y C 2.219 178.216 175.900 0.162 0.000 1.151 27 Y CA -0.445 57.791 58.100 0.226 0.000 1.238 27 Y CB -0.037 38.598 38.460 0.292 0.000 1.179 27 Y HN 0.379 nan 8.280 nan 0.000 0.524 28 A N 0.303 123.243 122.820 0.199 0.000 2.009 28 A HA -0.293 4.028 4.320 0.001 0.000 0.222 28 A C 1.991 179.660 177.584 0.141 0.000 1.175 28 A CA 2.542 54.663 52.037 0.139 0.000 0.651 28 A CB -0.245 18.803 19.000 0.079 0.000 0.815 28 A HN 0.368 nan 8.150 nan 0.000 0.459 29 E N -0.969 119.327 120.200 0.160 0.000 2.460 29 E HA 0.046 4.397 4.350 0.001 0.000 0.200 29 E C 0.249 176.926 176.600 0.129 0.000 1.011 29 E CA 0.350 56.818 56.400 0.112 0.000 0.912 29 E CB 0.310 30.054 29.700 0.074 0.000 0.953 29 E HN 0.509 nan 8.360 nan 0.000 0.494 30 D N -0.154 120.388 120.400 0.236 0.000 2.368 30 D HA 0.171 4.812 4.640 0.001 0.000 0.218 30 D C -0.034 176.385 176.300 0.199 0.000 1.112 30 D CA 0.182 54.348 54.000 0.277 0.000 0.834 30 D CB 0.797 41.947 40.800 0.583 0.000 0.953 30 D HN 0.171 nan 8.370 nan 0.000 0.505 31 L N -0.535 120.760 121.223 0.119 0.000 2.359 31 L HA 0.396 4.737 4.340 0.001 0.000 0.256 31 L C 1.010 177.881 176.870 0.002 0.000 1.026 31 L CA -0.795 54.059 54.840 0.022 0.000 0.828 31 L CB 2.517 44.600 42.059 0.040 0.000 1.406 31 L HN -0.335 nan 8.230 nan 0.000 0.413 32 E N -0.089 120.081 120.200 -0.048 0.000 2.176 32 E HA 0.297 4.648 4.350 0.001 0.000 0.194 32 E C -0.049 176.548 176.600 -0.005 0.000 0.947 32 E CA -0.036 56.348 56.400 -0.028 0.000 0.960 32 E CB 0.802 30.470 29.700 -0.052 0.000 1.002 32 E HN 0.358 nan 8.360 nan 0.000 0.479 33 R N 0.641 121.112 120.500 -0.050 0.000 2.854 33 R HA 0.457 4.798 4.340 0.001 0.000 0.271 33 R C -1.104 175.195 176.300 -0.002 0.000 0.994 33 R CA -0.716 55.402 56.100 0.031 0.000 0.945 33 R CB 2.327 32.711 30.300 0.140 0.000 1.194 33 R HN -0.026 nan 8.270 nan 0.000 0.476 34 V N 3.635 123.628 119.914 0.131 0.000 2.408 34 V HA 0.091 4.211 4.120 0.001 0.000 0.267 34 V C 0.686 176.972 176.094 0.320 0.000 1.047 34 V CA 0.183 62.561 62.300 0.129 0.000 0.937 34 V CB 0.535 32.413 31.823 0.092 0.000 0.999 34 V HN 0.636 nan 8.190 nan 0.000 0.472 35 F N 4.537 124.466 119.950 -0.035 0.000 2.147 35 F HA 0.321 4.849 4.527 0.001 0.000 0.291 35 F C 1.013 176.762 175.800 -0.085 0.000 1.093 35 F CA 0.677 58.628 58.000 -0.083 0.000 1.263 35 F CB 0.142 39.062 39.000 -0.134 0.000 1.036 35 F HN 0.280 nan 8.300 nan 0.000 0.481 36 I N 0.367 120.947 120.570 0.016 0.000 2.517 36 I HA 0.274 4.445 4.170 0.001 0.000 0.280 36 I C -2.702 173.278 176.117 -0.228 0.000 1.061 36 I CA -2.101 59.076 61.300 -0.206 0.000 1.091 36 I CB 1.744 39.404 38.000 -0.567 0.000 1.205 36 I HN -0.264 nan 8.210 nan 0.000 0.459 37 P HA -0.033 nan 4.420 nan 0.000 0.267 37 P C 0.660 177.950 177.300 -0.017 0.000 1.200 37 P CA 0.261 63.107 63.100 -0.423 0.000 0.772 37 P CB 0.567 31.676 31.700 -0.985 0.000 0.855 38 H N 2.780 122.022 119.070 0.288 0.000 2.321 38 H HA -0.205 4.351 4.556 0.001 0.000 0.295 38 H C 2.022 177.355 175.328 0.009 0.000 1.102 38 H CA 2.764 58.850 56.048 0.065 0.000 1.266 38 H CB -0.773 29.018 29.762 0.048 0.000 1.363 38 H HN 0.542 nan 8.280 nan 0.000 0.492 39 G N 0.340 109.133 108.800 -0.012 0.000 2.448 39 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 39 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 39 G C 1.826 176.682 174.900 -0.072 0.000 1.127 39 G CA 0.634 45.702 45.100 -0.052 0.000 0.766 39 G HN 0.472 nan 8.290 nan 0.000 0.552 40 L N 0.108 121.286 121.223 -0.075 0.000 2.109 40 L HA 0.073 4.414 4.340 0.001 0.000 0.207 40 L C 2.767 179.677 176.870 0.067 0.000 1.086 40 L CA 0.786 55.625 54.840 -0.002 0.000 0.760 40 L CB -0.157 41.889 42.059 -0.021 0.000 0.910 40 L HN 0.232 nan 8.230 nan 0.000 0.437 41 I N -0.809 119.705 120.570 -0.094 0.000 2.179 41 I HA -0.337 3.833 4.170 0.001 0.000 0.242 41 I C 2.615 178.697 176.117 -0.057 0.000 1.088 41 I CA 0.997 62.242 61.300 -0.091 0.000 1.357 41 I CB -0.276 37.406 38.000 -0.530 0.000 1.051 41 I HN 0.273 nan 8.210 nan 0.000 0.409 42 M N 0.180 119.681 119.600 -0.164 0.000 2.080 42 M HA -0.231 4.250 4.480 0.001 0.000 0.260 42 M C 1.922 178.178 176.300 -0.073 0.000 1.068 42 M CA 1.877 57.168 55.300 -0.015 0.000 1.109 42 M CB -1.335 31.257 32.600 -0.014 0.000 1.342 42 M HN 0.190 nan 8.290 nan 0.000 0.405 43 D N -0.354 120.008 120.400 -0.062 0.000 2.117 43 D HA -0.152 4.488 4.640 0.001 0.000 0.197 43 D C 2.102 178.308 176.300 -0.156 0.000 0.987 43 D CA 1.141 55.080 54.000 -0.101 0.000 0.829 43 D CB -0.274 40.507 40.800 -0.032 0.000 0.961 43 D HN 0.138 nan 8.370 nan 0.000 0.460 44 R N 0.545 120.993 120.500 -0.087 0.000 2.073 44 R HA -0.057 4.284 4.340 0.001 0.000 0.234 44 R C 2.060 178.250 176.300 -0.183 0.000 1.134 44 R CA 1.800 57.802 56.100 -0.165 0.000 0.952 44 R CB -1.076 29.055 30.300 -0.282 0.000 0.850 44 R HN 0.054 nan 8.270 nan 0.000 0.433 45 T N 0.795 115.278 114.554 -0.118 0.000 2.759 45 T HA -0.187 4.164 4.350 0.001 0.000 0.269 45 T C 1.531 175.967 174.700 -0.440 0.000 1.042 45 T CA 1.650 63.686 62.100 -0.107 0.000 1.140 45 T CB -0.292 68.631 68.868 0.092 0.000 0.864 45 T HN 0.513 nan 8.240 nan 0.000 0.455 46 E N 0.535 120.201 120.200 -0.889 0.000 2.118 46 E HA -0.243 4.108 4.350 0.001 0.000 0.195 46 E C 2.388 178.721 176.600 -0.446 0.000 0.992 46 E CA 1.045 56.774 56.400 -1.117 0.000 0.804 46 E CB 0.016 29.116 29.700 -0.999 0.000 0.741 46 E HN 0.117 nan 8.360 nan 0.000 0.458 47 R N 0.728 121.045 120.500 -0.305 0.000 2.062 47 R HA -0.024 4.317 4.340 0.001 0.000 0.229 47 R C 2.362 178.572 176.300 -0.150 0.000 1.128 47 R CA 1.302 57.292 56.100 -0.183 0.000 0.960 47 R CB -0.824 29.387 30.300 -0.148 0.000 0.855 47 R HN 0.268 nan 8.270 nan 0.000 0.432 48 L N 0.144 121.279 121.223 -0.148 0.000 2.043 48 L HA -0.217 4.124 4.340 0.001 0.000 0.212 48 L C 2.443 179.193 176.870 -0.200 0.000 1.075 48 L CA 1.690 56.458 54.840 -0.120 0.000 0.752 48 L CB -0.820 41.209 42.059 -0.050 0.000 0.891 48 L HN 0.326 nan 8.230 nan 0.000 0.432 49 A N -0.532 122.173 122.820 -0.191 0.000 1.940 49 A HA -0.225 4.096 4.320 0.001 0.000 0.219 49 A C 2.468 179.960 177.584 -0.153 0.000 1.176 49 A CA 1.468 53.400 52.037 -0.175 0.000 0.631 49 A CB -0.495 18.451 19.000 -0.091 0.000 0.814 49 A HN 0.249 nan 8.150 nan 0.000 0.446 50 R N -0.055 120.369 120.500 -0.127 0.000 2.073 50 R HA -0.099 4.242 4.340 0.001 0.000 0.229 50 R C 1.256 177.512 176.300 -0.073 0.000 1.120 50 R CA 1.586 57.635 56.100 -0.085 0.000 0.967 50 R CB -0.606 29.651 30.300 -0.072 0.000 0.862 50 R HN 0.505 nan 8.270 nan 0.000 0.436 51 D N 0.071 120.426 120.400 -0.076 0.000 2.144 51 D HA -0.117 4.523 4.640 0.001 0.000 0.199 51 D C 1.964 178.231 176.300 -0.054 0.000 0.984 51 D CA 0.954 54.955 54.000 0.003 0.000 0.834 51 D CB -0.024 40.842 40.800 0.109 0.000 0.955 51 D HN 0.030 nan 8.370 nan 0.000 0.465 52 V N 1.196 120.917 119.914 -0.322 0.000 2.295 52 V HA -0.246 3.874 4.120 0.001 0.000 0.246 52 V C 2.445 178.443 176.094 -0.160 0.000 1.049 52 V CA 1.221 63.253 62.300 -0.447 0.000 1.024 52 V CB -0.325 31.191 31.823 -0.512 0.000 0.648 52 V HN 0.184 nan 8.190 nan 0.000 0.447 53 M N -0.200 119.332 119.600 -0.114 0.000 2.229 53 M HA -0.129 4.351 4.480 0.001 0.000 0.264 53 M C 2.145 178.437 176.300 -0.015 0.000 1.063 53 M CA 1.561 56.828 55.300 -0.055 0.000 1.114 53 M CB -1.277 31.295 32.600 -0.047 0.000 1.387 53 M HN 0.334 nan 8.290 nan 0.000 0.420 54 K N 0.460 120.858 120.400 -0.003 0.000 2.152 54 K HA -0.157 4.164 4.320 0.001 0.000 0.206 54 K C 1.619 178.240 176.600 0.036 0.000 1.048 54 K CA 1.414 57.713 56.287 0.021 0.000 0.933 54 K CB 0.155 32.673 32.500 0.030 0.000 0.721 54 K HN 0.405 nan 8.250 nan 0.000 0.447 55 E N -1.312 118.923 120.200 0.059 0.000 2.431 55 E HA 0.091 4.442 4.350 0.001 0.000 0.200 55 E C 1.158 177.773 176.600 0.024 0.000 0.995 55 E CA 0.372 56.813 56.400 0.068 0.000 0.915 55 E CB 0.478 30.277 29.700 0.165 0.000 0.930 55 E HN 0.348 nan 8.360 nan 0.000 0.496 56 M N -0.387 119.220 119.600 0.012 0.000 2.260 56 M HA 0.212 4.692 4.480 0.001 0.000 0.326 56 M C 1.067 177.374 176.300 0.011 0.000 0.930 56 M CA -0.239 55.052 55.300 -0.015 0.000 1.051 56 M CB 1.332 33.930 32.600 -0.003 0.000 1.748 56 M HN -0.094 nan 8.290 nan 0.000 0.606 57 G N 0.220 109.033 108.800 0.021 0.000 2.690 57 G HA2 0.350 4.310 3.960 0.001 0.000 0.239 57 G HA3 0.350 4.310 3.960 0.001 0.000 0.239 57 G C 1.043 176.014 174.900 0.118 0.000 1.233 57 G CA 0.510 45.637 45.100 0.044 0.000 0.847 57 G HN 0.543 nan 8.290 nan 0.000 0.588 58 G N -0.002 108.855 108.800 0.095 0.000 3.078 58 G HA2 -0.312 3.649 3.960 0.001 0.000 0.227 58 G HA3 -0.312 3.649 3.960 0.001 0.000 0.227 58 G C 0.700 175.662 174.900 0.105 0.000 1.306 58 G CA 1.045 46.205 45.100 0.100 0.000 0.841 58 G HN 1.020 nan 8.290 nan 0.000 0.530 59 H N -0.135 118.953 119.070 0.031 0.000 2.745 59 H HA 0.459 5.015 4.556 0.001 0.000 0.373 59 H C 1.333 176.705 175.328 0.072 0.000 1.226 59 H CA 0.637 56.718 56.048 0.054 0.000 1.435 59 H CB 0.506 30.297 29.762 0.050 0.000 1.461 59 H HN 0.469 nan 8.280 nan 0.000 0.616 60 H N 1.500 120.634 119.070 0.107 0.000 2.253 60 H HA -0.130 4.427 4.556 0.001 0.000 0.296 60 H C 0.171 175.530 175.328 0.051 0.000 1.074 60 H CA 1.636 57.717 56.048 0.053 0.000 1.263 60 H CB -0.310 29.474 29.762 0.038 0.000 1.363 60 H HN 0.616 nan 8.280 nan 0.000 0.489 61 I N -2.245 118.269 120.570 -0.095 0.000 8.706 61 I HA -0.203 3.967 4.170 0.001 0.000 0.126 61 I C -1.646 174.261 176.117 -0.350 0.000 1.859 61 I CA 0.411 61.611 61.300 -0.167 0.000 2.041 61 I CB -1.056 36.881 38.000 -0.105 0.000 3.877 61 I HN 0.045 nan 8.210 nan 0.000 0.170 62 V N 7.122 126.949 119.914 -0.144 0.000 2.328 62 V HA 0.790 4.910 4.120 0.001 0.000 0.278 62 V C 1.150 177.210 176.094 -0.057 0.000 1.021 62 V CA 0.004 62.243 62.300 -0.101 0.000 0.838 62 V CB 0.963 32.787 31.823 0.000 0.000 0.999 62 V HN 1.241 nan 8.190 nan 0.000 0.447 63 A N 6.007 128.791 122.820 -0.060 0.000 2.410 63 A HA 0.581 4.902 4.320 0.001 0.000 0.292 63 A C -0.543 177.082 177.584 0.067 0.000 1.232 63 A CA -0.116 51.935 52.037 0.023 0.000 0.893 63 A CB -0.077 18.911 19.000 -0.020 0.000 1.131 63 A HN 0.768 nan 8.150 nan 0.000 0.530 64 L N 4.777 126.024 121.223 0.039 0.000 2.262 64 L HA 0.442 4.783 4.340 0.001 0.000 0.288 64 L C -0.117 176.659 176.870 -0.157 0.000 1.035 64 L CA -0.427 54.359 54.840 -0.089 0.000 0.820 64 L CB 0.886 42.912 42.059 -0.054 0.000 1.204 64 L HN 0.705 nan 8.230 nan 0.000 0.424 65 C N 6.149 125.088 119.300 -0.602 0.000 2.394 65 C HA 0.504 4.965 4.460 0.001 0.000 0.362 65 C C 0.397 175.211 174.990 -0.293 0.000 1.268 65 C CA -0.781 57.779 59.018 -0.764 0.000 1.828 65 C CB -0.125 26.388 27.740 -2.044 0.000 2.442 65 C HN 0.610 nan 8.230 nan 0.000 0.549 66 V N 8.791 128.651 119.914 -0.090 0.000 2.390 66 V HA 0.102 4.223 4.120 0.001 0.000 0.260 66 V C 0.534 176.641 176.094 0.022 0.000 1.043 66 V CA 0.330 62.625 62.300 -0.010 0.000 1.047 66 V CB 0.211 32.058 31.823 0.041 0.000 1.066 66 V HN 0.808 nan 8.190 nan 0.000 0.481 67 L N 6.131 127.367 121.223 0.022 0.000 2.270 67 L HA 0.327 4.668 4.340 0.001 0.000 0.286 67 L C 0.768 177.665 176.870 0.046 0.000 1.059 67 L CA -0.192 54.680 54.840 0.054 0.000 0.839 67 L CB 0.900 42.985 42.059 0.043 0.000 1.221 67 L HN 0.605 nan 8.230 nan 0.000 0.431 68 K N 2.384 122.823 120.400 0.064 0.000 2.315 68 K HA 0.242 4.562 4.320 0.001 0.000 0.215 68 K C 1.492 178.124 176.600 0.053 0.000 1.047 68 K CA 1.078 57.396 56.287 0.053 0.000 1.020 68 K CB -0.266 32.270 32.500 0.060 0.000 1.211 68 K HN 0.612 nan 8.250 nan 0.000 0.462 69 G N -0.984 107.855 108.800 0.066 0.000 2.762 69 G HA2 0.340 4.300 3.960 0.001 0.000 0.209 69 G HA3 0.340 4.300 3.960 0.001 0.000 0.209 69 G C 0.292 175.237 174.900 0.075 0.000 1.134 69 G CA 0.468 45.603 45.100 0.058 0.000 0.781 69 G HN 0.460 nan 8.290 nan 0.000 0.528 70 G N -1.238 107.627 108.800 0.108 0.000 2.645 70 G HA2 0.467 4.428 3.960 0.001 0.000 0.292 70 G HA3 0.467 4.428 3.960 0.001 0.000 0.292 70 G C -0.654 174.397 174.900 0.251 0.000 1.415 70 G CA -0.403 44.780 45.100 0.138 0.000 0.785 70 G HN 0.493 nan 8.290 nan 0.000 0.483 71 Y N -1.003 119.353 120.300 0.094 0.000 2.768 71 Y HA 0.464 5.015 4.550 0.001 0.000 0.249 71 Y C 1.633 177.654 175.900 0.201 0.000 1.146 71 Y CA -0.279 57.936 58.100 0.191 0.000 1.171 71 Y CB 0.334 38.952 38.460 0.263 0.000 1.249 71 Y HN 0.498 nan 8.280 nan 0.000 0.567 72 K N 1.294 121.574 120.400 -0.199 0.000 2.032 72 K HA -0.269 4.052 4.320 0.001 0.000 0.218 72 K C 1.651 178.228 176.600 -0.037 0.000 1.054 72 K CA 2.718 58.834 56.287 -0.287 0.000 0.941 72 K CB -0.718 31.485 32.500 -0.495 0.000 0.720 72 K HN 0.419 nan 8.250 nan 0.000 0.449 73 F N 0.462 120.390 119.950 -0.037 0.000 2.065 73 F HA -0.208 4.319 4.527 0.001 0.000 0.298 73 F C 1.961 177.927 175.800 0.278 0.000 1.112 73 F CA 1.861 60.020 58.000 0.265 0.000 1.212 73 F CB -0.960 38.255 39.000 0.359 0.000 0.975 73 F HN 0.188 nan 8.300 nan 0.000 0.476 74 F N 1.057 121.026 119.950 0.031 0.000 2.063 74 F HA -0.251 4.276 4.527 0.001 0.000 0.298 74 F C 2.418 178.200 175.800 -0.030 0.000 1.109 74 F CA 2.137 60.106 58.000 -0.051 0.000 1.212 74 F CB -1.202 37.905 39.000 0.179 0.000 0.973 74 F HN 0.069 nan 8.300 nan 0.000 0.480 75 A N -0.005 122.928 122.820 0.189 0.000 1.892 75 A HA -0.261 4.060 4.320 0.001 0.000 0.218 75 A C 2.004 179.536 177.584 -0.087 0.000 1.188 75 A CA 2.275 54.352 52.037 0.067 0.000 0.631 75 A CB -1.153 17.873 19.000 0.044 0.000 0.822 75 A HN 0.501 nan 8.150 nan 0.000 0.447 76 D N -0.386 119.988 120.400 -0.044 0.000 2.117 76 D HA -0.085 4.555 4.640 0.001 0.000 0.198 76 D C 1.942 178.214 176.300 -0.046 0.000 0.982 76 D CA 0.670 54.665 54.000 -0.009 0.000 0.828 76 D CB -0.441 40.491 40.800 0.220 0.000 0.967 76 D HN 0.364 nan 8.370 nan 0.000 0.464 77 L N 0.185 121.276 121.223 -0.219 0.000 2.042 77 L HA -0.188 4.153 4.340 0.001 0.000 0.210 77 L C 2.144 178.875 176.870 -0.230 0.000 1.076 77 L CA 1.012 55.693 54.840 -0.265 0.000 0.749 77 L CB -0.112 41.590 42.059 -0.596 0.000 0.893 77 L HN 0.066 nan 8.230 nan 0.000 0.432 78 L N -0.500 120.506 121.223 -0.362 0.000 2.156 78 L HA -0.187 4.153 4.340 0.001 0.000 0.208 78 L C 2.048 178.792 176.870 -0.210 0.000 1.095 78 L CA 1.069 55.703 54.840 -0.343 0.000 0.770 78 L CB -0.460 41.293 42.059 -0.510 0.000 0.914 78 L HN 0.201 nan 8.230 nan 0.000 0.439 79 D N -1.237 119.043 120.400 -0.201 0.000 2.097 79 D HA -0.217 4.424 4.640 0.001 0.000 0.195 79 D C 2.079 178.255 176.300 -0.206 0.000 0.989 79 D CA 1.480 55.352 54.000 -0.213 0.000 0.827 79 D CB -0.252 40.383 40.800 -0.274 0.000 0.966 79 D HN 0.247 nan 8.370 nan 0.000 0.456 80 Y N 0.785 121.023 120.300 -0.103 0.000 2.224 80 Y HA -0.079 4.472 4.550 0.001 0.000 0.289 80 Y C 2.395 178.232 175.900 -0.105 0.000 1.146 80 Y CA 0.549 58.594 58.100 -0.091 0.000 1.182 80 Y CB -0.438 37.966 38.460 -0.093 0.000 0.983 80 Y HN 0.019 nan 8.280 nan 0.000 0.524 81 I N -0.242 120.330 120.570 0.003 0.000 2.252 81 I HA -0.296 3.875 4.170 0.001 0.000 0.245 81 I C 2.153 178.236 176.117 -0.057 0.000 1.102 81 I CA 1.409 62.675 61.300 -0.057 0.000 1.385 81 I CB -0.395 37.528 38.000 -0.127 0.000 1.064 81 I HN 0.146 nan 8.210 nan 0.000 0.414 82 K N 1.042 121.397 120.400 -0.075 0.000 2.097 82 K HA -0.137 4.183 4.320 0.001 0.000 0.206 82 K C 2.252 178.827 176.600 -0.041 0.000 1.049 82 K CA 1.449 57.698 56.287 -0.063 0.000 0.933 82 K CB -0.253 32.202 32.500 -0.075 0.000 0.717 82 K HN 0.303 nan 8.250 nan 0.000 0.442 83 A N 1.310 124.108 122.820 -0.036 0.000 1.933 83 A HA -0.131 4.190 4.320 0.001 0.000 0.218 83 A C 2.072 179.657 177.584 0.003 0.000 1.175 83 A CA 1.238 53.266 52.037 -0.014 0.000 0.628 83 A CB -0.508 18.492 19.000 0.001 0.000 0.814 83 A HN 0.169 nan 8.150 nan 0.000 0.444 84 L N -0.762 120.465 121.223 0.006 0.000 2.109 84 L HA -0.135 4.206 4.340 0.001 0.000 0.207 84 L C 2.076 178.941 176.870 -0.008 0.000 1.086 84 L CA 1.259 56.100 54.840 0.001 0.000 0.760 84 L CB -0.463 41.592 42.059 -0.007 0.000 0.910 84 L HN 0.501 nan 8.230 nan 0.000 0.437 85 N N -0.346 118.344 118.700 -0.016 0.000 2.459 85 N HA -0.112 4.628 4.740 0.001 0.000 0.181 85 N C 1.691 177.194 175.510 -0.011 0.000 1.046 85 N CA 0.084 53.124 53.050 -0.016 0.000 0.904 85 N CB 0.062 38.534 38.487 -0.025 0.000 0.964 85 N HN 0.194 nan 8.380 nan 0.000 0.444 86 R N 0.925 121.418 120.500 -0.011 0.000 2.211 86 R HA -0.035 4.305 4.340 0.001 0.000 0.240 86 R C 0.965 177.263 176.300 -0.004 0.000 1.144 86 R CA 1.021 57.116 56.100 -0.008 0.000 0.992 86 R CB 0.066 30.361 30.300 -0.008 0.000 0.869 86 R HN 0.289 nan 8.270 nan 0.000 0.462 87 N N -0.386 118.313 118.700 -0.002 0.000 2.388 87 N HA -0.036 4.705 4.740 0.001 0.000 0.176 87 N C -0.005 175.505 175.510 0.001 0.000 1.062 87 N CA 0.522 53.572 53.050 -0.000 0.000 0.895 87 N CB 0.244 38.732 38.487 0.001 0.000 1.018 87 N HN 0.100 nan 8.380 nan 0.000 0.456 88 S N 0.921 116.621 115.700 0.000 0.000 2.552 88 S HA 0.024 4.495 4.470 0.001 0.000 0.289 88 S C 0.638 175.240 174.600 0.002 0.000 1.304 88 S CA -0.331 57.870 58.200 0.002 0.000 1.063 88 S CB 0.950 64.152 63.200 0.003 0.000 0.848 88 S HN 0.029 nan 8.310 nan 0.000 0.499 89 D N 1.520 121.921 120.400 0.003 0.000 2.116 89 D HA -0.062 4.579 4.640 0.001 0.000 0.193 89 D C 1.068 177.369 176.300 0.002 0.000 0.998 89 D CA 1.472 55.473 54.000 0.002 0.000 0.836 89 D CB 0.046 40.847 40.800 0.002 0.000 0.951 89 D HN 0.569 nan 8.370 nan 0.000 0.449 90 R N 0.054 120.556 120.500 0.002 0.000 2.540 90 R HA 0.410 4.751 4.340 0.001 0.000 0.287 90 R C -0.705 175.598 176.300 0.004 0.000 0.980 90 R CA -0.452 55.649 56.100 0.002 0.000 0.966 90 R CB 1.275 31.576 30.300 0.001 0.000 1.106 90 R HN -0.031 nan 8.270 nan 0.000 0.480 91 S N 3.942 119.645 115.700 0.005 0.000 2.505 91 S HA 0.234 4.704 4.470 0.001 0.000 0.276 91 S C 0.030 174.639 174.600 0.014 0.000 1.274 91 S CA -0.435 57.770 58.200 0.007 0.000 1.053 91 S CB 0.536 63.741 63.200 0.007 0.000 0.919 91 S HN 0.331 nan 8.310 nan 0.000 0.490 92 I N 5.641 126.221 120.570 0.016 0.000 2.312 92 I HA 0.295 4.466 4.170 0.001 0.000 0.290 92 I C -1.848 174.293 176.117 0.040 0.000 1.008 92 I CA -3.001 58.317 61.300 0.029 0.000 1.226 92 I CB 0.332 38.344 38.000 0.020 0.000 1.371 92 I HN 0.382 nan 8.210 nan 0.000 0.468 93 P HA 0.349 nan 4.420 nan 0.000 0.271 93 P C -0.453 176.911 177.300 0.107 0.000 1.220 93 P CA -0.251 62.924 63.100 0.125 0.000 0.768 93 P CB 0.792 32.598 31.700 0.176 0.000 0.848 94 M N 1.816 121.424 119.600 0.013 0.000 2.190 94 M HA 0.440 4.920 4.480 0.001 0.000 0.312 94 M C 0.061 176.308 176.300 -0.089 0.000 0.990 94 M CA -0.482 54.733 55.300 -0.141 0.000 0.927 94 M CB 0.936 33.466 32.600 -0.116 0.000 1.571 94 M HN 0.296 nan 8.290 nan 0.000 0.427 95 T N 3.029 117.454 114.554 -0.216 0.000 2.743 95 T HA 0.618 4.969 4.350 0.001 0.000 0.293 95 T C -0.282 174.384 174.700 -0.057 0.000 0.945 95 T CA -0.282 61.808 62.100 -0.017 0.000 1.030 95 T CB 0.443 69.420 68.868 0.182 0.000 0.912 95 T HN 0.696 nan 8.240 nan 0.000 0.483 96 V N 5.005 124.907 119.914 -0.021 0.000 2.398 96 V HA 0.499 4.620 4.120 0.001 0.000 0.286 96 V C -0.029 176.014 176.094 -0.085 0.000 1.026 96 V CA -0.586 61.692 62.300 -0.037 0.000 0.868 96 V CB 1.653 33.472 31.823 -0.007 0.000 0.982 96 V HN 0.820 nan 8.190 nan 0.000 0.443 97 D N 2.518 122.793 120.400 -0.208 0.000 2.559 97 D HA 0.579 5.219 4.640 0.001 0.000 0.250 97 D C -1.570 174.384 176.300 -0.577 0.000 1.135 97 D CA -0.275 53.588 54.000 -0.227 0.000 0.955 97 D CB 2.535 43.294 40.800 -0.068 0.000 1.442 97 D HN 0.222 nan 8.370 nan 0.000 0.471 98 F N 0.723 120.570 119.950 -0.171 0.000 2.546 98 F HA 0.537 5.065 4.527 0.001 0.000 0.320 98 F C 0.123 175.823 175.800 -0.167 0.000 1.076 98 F CA -0.956 56.896 58.000 -0.247 0.000 0.928 98 F CB 1.834 40.667 39.000 -0.278 0.000 1.189 98 F HN 0.092 nan 8.300 nan 0.000 0.465 99 I N 3.186 123.759 120.570 0.006 0.000 2.411 99 I HA 0.419 4.590 4.170 0.001 0.000 0.284 99 I C -0.635 175.482 176.117 0.001 0.000 1.012 99 I CA -0.576 60.719 61.300 -0.008 0.000 1.119 99 I CB 0.642 38.620 38.000 -0.037 0.000 1.261 99 I HN 0.622 nan 8.210 nan 0.000 0.448 100 R N 7.879 128.378 120.500 -0.001 0.000 2.265 100 R HA 0.554 4.895 4.340 0.001 0.000 0.314 100 R C -1.522 174.776 176.300 -0.004 0.000 1.053 100 R CA -0.389 55.706 56.100 -0.007 0.000 0.931 100 R CB 0.716 31.000 30.300 -0.028 0.000 1.024 100 R HN 0.662 nan 8.270 nan 0.000 0.457 101 L N 3.838 125.064 121.223 0.005 0.000 2.329 101 L HA 0.501 4.841 4.340 0.001 0.000 0.279 101 L C -0.310 176.566 176.870 0.010 0.000 1.014 101 L CA -1.066 53.779 54.840 0.008 0.000 0.814 101 L CB 1.757 43.825 42.059 0.015 0.000 1.257 101 L HN 0.465 nan 8.230 nan 0.000 0.424 102 K N 1.418 121.823 120.400 0.008 0.000 2.203 102 K HA 0.533 4.853 4.320 0.001 0.000 0.251 102 K C -0.670 175.938 176.600 0.014 0.000 0.944 102 K CA -0.411 55.881 56.287 0.009 0.000 0.829 102 K CB 1.729 34.231 32.500 0.003 0.000 1.125 102 K HN 0.609 nan 8.250 nan 0.000 0.430 103 S N 0.386 116.096 115.700 0.016 0.000 2.565 103 S HA 0.854 5.325 4.470 0.001 0.000 0.290 103 S C -0.364 174.247 174.600 0.018 0.000 1.150 103 S CA -0.430 57.782 58.200 0.021 0.000 1.058 103 S CB 0.827 64.045 63.200 0.029 0.000 1.032 103 S HN 0.670 nan 8.310 nan 0.000 0.510 104 Y N -2.416 117.897 120.300 0.020 0.000 3.059 104 Y HA 0.696 5.247 4.550 0.001 0.000 0.301 104 Y C 1.052 176.964 175.900 0.020 0.000 1.677 104 Y CA -1.376 56.734 58.100 0.017 0.000 1.079 104 Y CB -0.382 38.086 38.460 0.014 0.000 1.534 104 Y HN 1.786 nan 8.280 nan 0.000 0.473 109 S N 1.516 117.235 115.700 0.032 0.000 2.216 109 S HA 0.396 4.867 4.470 0.001 0.000 0.156 109 S C 0.485 175.102 174.600 0.028 0.000 1.665 109 S CA 0.302 58.518 58.200 0.027 0.000 1.262 109 S CB 0.988 64.201 63.200 0.022 0.000 1.207 109 S HN 0.583 nan 8.310 nan 0.000 0.427 110 T N 0.369 114.942 114.554 0.031 0.000 3.043 110 T HA 0.023 4.374 4.350 0.001 0.000 0.263 110 T C 2.121 176.834 174.700 0.021 0.000 1.094 110 T CA 0.875 62.994 62.100 0.032 0.000 1.127 110 T CB -0.156 68.736 68.868 0.040 0.000 0.905 110 T HN 0.614 nan 8.240 nan 0.000 0.490 111 G N 1.960 110.770 108.800 0.017 0.000 2.448 111 G HA2 -0.101 3.859 3.960 0.001 0.000 0.219 111 G HA3 -0.101 3.859 3.960 0.001 0.000 0.219 111 G C 0.012 174.916 174.900 0.006 0.000 1.127 111 G CA 0.189 45.294 45.100 0.008 0.000 0.766 111 G HN 0.465 nan 8.290 nan 0.000 0.552 112 D N 1.054 121.461 120.400 0.011 0.000 2.383 112 D HA 0.322 4.962 4.640 0.001 0.000 0.245 112 D C 0.799 177.106 176.300 0.011 0.000 1.263 112 D CA -0.119 53.887 54.000 0.011 0.000 0.936 112 D CB 0.664 41.471 40.800 0.012 0.000 1.053 112 D HN 0.479 nan 8.370 nan 0.000 0.507 113 I N -1.589 118.986 120.570 0.009 0.000 2.612 113 I HA 0.385 4.556 4.170 0.001 0.000 0.295 113 I C -0.192 175.931 176.117 0.011 0.000 1.011 113 I CA -0.667 60.639 61.300 0.009 0.000 1.326 113 I CB 1.132 39.135 38.000 0.006 0.000 1.427 113 I HN -0.021 nan 8.210 nan 0.000 0.537 114 K N 5.302 125.708 120.400 0.010 0.000 2.592 114 K HA 0.414 4.735 4.320 0.001 0.000 0.212 114 K C -1.144 175.460 176.600 0.006 0.000 1.013 114 K CA -0.603 55.690 56.287 0.009 0.000 1.034 114 K CB 1.806 34.311 32.500 0.009 0.000 1.292 114 K HN 0.506 nan 8.250 nan 0.000 0.521 115 V N 4.296 124.213 119.914 0.006 0.000 2.655 115 V HA 0.059 4.180 4.120 0.001 0.000 0.300 115 V C 1.294 177.387 176.094 -0.001 0.000 1.044 115 V CA 0.550 62.850 62.300 0.001 0.000 1.095 115 V CB 0.643 32.466 31.823 -0.000 0.000 0.952 115 V HN 0.677 nan 8.190 nan 0.000 0.485 116 I N 2.699 123.265 120.570 -0.007 0.000 3.518 116 I HA 0.259 4.430 4.170 0.001 0.000 0.260 116 I C 1.757 177.865 176.117 -0.016 0.000 1.148 116 I CA 0.606 61.900 61.300 -0.010 0.000 1.440 116 I CB -0.125 37.867 38.000 -0.013 0.000 1.485 116 I HN 0.738 nan 8.210 nan 0.000 0.456 117 G N 1.537 110.324 108.800 -0.021 0.000 2.865 117 G HA2 0.402 4.362 3.960 0.001 0.000 0.292 117 G HA3 0.402 4.362 3.960 0.001 0.000 0.292 117 G C 0.260 175.148 174.900 -0.020 0.000 0.800 117 G CA -0.009 45.077 45.100 -0.024 0.000 1.838 117 G HN 0.446 nan 8.290 nan 0.000 0.535 118 G N 2.811 111.596 108.800 -0.024 0.000 4.951 118 G HA2 0.344 4.304 3.960 0.001 0.000 0.282 118 G HA3 0.344 4.304 3.960 0.001 0.000 0.282 118 G C 0.067 174.942 174.900 -0.042 0.000 1.301 118 G CA -0.627 44.449 45.100 -0.040 0.000 0.975 118 G HN 0.624 nan 8.290 nan 0.000 0.589 119 D N -0.059 120.322 120.400 -0.031 0.000 2.390 119 D HA -0.047 4.594 4.640 0.001 0.000 0.236 119 D C -0.159 176.114 176.300 -0.045 0.000 1.189 119 D CA -0.215 53.770 54.000 -0.025 0.000 0.887 119 D CB 0.675 41.468 40.800 -0.011 0.000 1.198 119 D HN 0.042 nan 8.370 nan 0.000 0.444 120 D N 0.010 120.393 120.400 -0.028 0.000 7.621 120 D HA -0.137 4.503 4.640 0.001 0.000 0.167 120 D C 1.224 177.460 176.300 -0.106 0.000 1.247 120 D CA 0.782 54.762 54.000 -0.033 0.000 0.865 120 D CB -0.820 39.975 40.800 -0.008 0.000 1.601 120 D HN 0.520 nan 8.370 nan 0.000 0.904 121 L N 1.761 122.853 121.223 -0.218 0.000 2.465 121 L HA -0.090 4.250 4.340 0.001 0.000 0.224 121 L C 2.345 178.871 176.870 -0.574 0.000 1.145 121 L CA 1.739 56.261 54.840 -0.530 0.000 0.834 121 L CB -0.953 nan 42.059 nan 0.000 0.944 121 L HN 0.519 nan 8.230 nan 0.000 0.451 122 S N -1.752 113.862 115.700 -0.143 0.000 2.593 122 S HA -0.109 4.362 4.470 0.001 0.000 0.217 122 S C 1.901 176.541 174.600 0.068 0.000 0.966 122 S CA 1.052 59.340 58.200 0.146 0.000 0.914 122 S CB -1.090 62.255 63.200 0.242 0.000 0.776 122 S HN 0.853 nan 8.310 nan 0.000 0.523 123 T N 0.480 115.033 114.554 -0.001 0.000 2.915 123 T HA 0.064 4.415 4.350 0.001 0.000 0.269 123 T C 1.490 176.209 174.700 0.031 0.000 1.071 123 T CA 0.574 62.683 62.100 0.016 0.000 1.132 123 T CB -0.605 68.266 68.868 0.005 0.000 0.878 123 T HN 0.271 nan 8.240 nan 0.000 0.479 124 L N 1.753 122.980 121.223 0.007 0.000 2.201 124 L HA 0.115 4.456 4.340 0.001 0.000 0.212 124 L C 1.392 178.311 176.870 0.082 0.000 1.105 124 L CA 0.907 55.767 54.840 0.033 0.000 0.775 124 L CB -1.476 40.578 42.059 -0.009 0.000 0.913 124 L HN 0.265 nan 8.230 nan 0.000 0.440 125 T N 0.473 115.093 114.554 0.109 0.000 2.866 125 T HA 0.301 4.651 4.350 0.001 0.000 0.293 125 T C 1.292 176.042 174.700 0.083 0.000 1.005 125 T CA 0.720 62.889 62.100 0.115 0.000 1.162 125 T CB 0.118 69.059 68.868 0.122 0.000 0.968 125 T HN 0.581 nan 8.240 nan 0.000 0.530 126 G N 2.369 111.216 108.800 0.078 0.000 2.168 126 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 126 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 126 G C 0.221 175.171 174.900 0.084 0.000 0.997 126 G CA 0.165 45.307 45.100 0.070 0.000 0.708 126 G HN 0.572 nan 8.290 nan 0.000 0.520 127 K N -0.183 120.274 120.400 0.094 0.000 2.258 127 K HA 0.372 4.693 4.320 0.001 0.000 0.236 127 K C 0.096 176.760 176.600 0.107 0.000 1.008 127 K CA -0.960 55.400 56.287 0.122 0.000 0.869 127 K CB 0.787 33.377 32.500 0.150 0.000 1.171 127 K HN 0.265 nan 8.250 nan 0.000 0.447 128 N N 0.281 119.051 118.700 0.117 0.000 2.437 128 N HA 0.182 4.923 4.740 0.001 0.000 0.243 128 N C -0.895 174.645 175.510 0.050 0.000 1.041 128 N CA -0.364 52.731 53.050 0.076 0.000 0.940 128 N CB 0.934 39.464 38.487 0.071 0.000 1.133 128 N HN 0.045 nan 8.380 nan 0.000 0.506 129 V N 3.182 123.127 119.914 0.052 0.000 2.394 129 V HA 0.262 4.382 4.120 0.001 0.000 0.282 129 V C -0.153 175.977 176.094 0.060 0.000 1.031 129 V CA -0.771 61.555 62.300 0.044 0.000 0.881 129 V CB 1.190 33.040 31.823 0.046 0.000 0.982 129 V HN 0.460 nan 8.190 nan 0.000 0.451 130 L N 7.120 128.372 121.223 0.048 0.000 2.265 130 L HA 0.569 4.910 4.340 0.001 0.000 0.289 130 L C -0.330 176.597 176.870 0.096 0.000 1.033 130 L CA 0.235 55.123 54.840 0.079 0.000 0.814 130 L CB 0.784 42.859 42.059 0.026 0.000 1.203 130 L HN 0.513 nan 8.230 nan 0.000 0.423 131 I N 5.998 126.645 120.570 0.127 0.000 2.315 131 I HA 0.315 4.486 4.170 0.001 0.000 0.291 131 I C -0.599 175.631 176.117 0.187 0.000 1.006 131 I CA -0.688 60.687 61.300 0.125 0.000 1.265 131 I CB 1.433 39.497 38.000 0.106 0.000 1.387 131 I HN 0.282 nan 8.210 nan 0.000 0.475 132 V N 5.729 125.767 119.914 0.207 0.000 2.417 132 V HA 0.447 4.568 4.120 0.001 0.000 0.291 132 V C -0.247 176.035 176.094 0.314 0.000 1.024 132 V CA -0.525 61.968 62.300 0.321 0.000 0.861 132 V CB 1.613 33.708 31.823 0.453 0.000 0.985 132 V HN 0.695 nan 8.190 nan 0.000 0.436 133 E N 2.362 122.782 120.200 0.368 0.000 2.367 133 E HA 0.442 4.793 4.350 0.001 0.000 0.273 133 E C -0.091 176.656 176.600 0.244 0.000 0.903 133 E CA -0.511 56.050 56.400 0.267 0.000 0.764 133 E CB 2.128 31.938 29.700 0.183 0.000 1.252 133 E HN 0.667 nan 8.360 nan 0.000 0.446 134 D N 2.809 123.298 120.400 0.149 0.000 2.262 134 D HA 0.121 4.761 4.640 0.001 0.000 0.212 134 D C 0.589 176.841 176.300 -0.080 0.000 0.964 134 D CA 0.401 54.391 54.000 -0.017 0.000 0.875 134 D CB 0.472 41.323 40.800 0.086 0.000 0.996 134 D HN 0.323 nan 8.370 nan 0.000 0.497 135 I N -0.350 120.217 120.570 -0.005 0.000 2.656 135 I HA 0.396 4.567 4.170 0.001 0.000 0.292 135 I C -1.744 174.390 176.117 0.028 0.000 1.144 135 I CA -1.063 60.230 61.300 -0.012 0.000 1.038 135 I CB 2.227 40.202 38.000 -0.043 0.000 1.244 135 I HN -0.183 nan 8.210 nan 0.000 0.420 136 I N 7.005 127.599 120.570 0.040 0.000 2.406 136 I HA 0.345 4.516 4.170 0.001 0.000 0.290 136 I C -0.391 175.757 176.117 0.052 0.000 0.999 136 I CA -0.221 61.121 61.300 0.071 0.000 1.124 136 I CB 1.802 39.874 38.000 0.120 0.000 1.289 136 I HN 0.654 nan 8.210 nan 0.000 0.441 137 D N 2.114 122.547 120.400 0.055 0.000 2.931 137 D HA -0.020 4.621 4.640 0.001 0.000 0.241 137 D C 1.806 178.142 176.300 0.060 0.000 1.494 137 D CA 1.085 55.113 54.000 0.047 0.000 1.260 137 D CB 0.167 40.992 40.800 0.042 0.000 0.953 137 D HN 0.532 nan 8.370 nan 0.000 0.240 138 T N -2.586 112.005 114.554 0.062 0.000 2.995 138 T HA 0.230 4.580 4.350 0.001 0.000 0.269 138 T C 1.658 176.404 174.700 0.076 0.000 1.091 138 T CA 1.350 63.487 62.100 0.062 0.000 1.128 138 T CB -0.081 68.820 68.868 0.054 0.000 0.891 138 T HN 0.550 nan 8.240 nan 0.000 0.492 139 G N 1.202 110.055 108.800 0.089 0.000 2.175 139 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 139 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 139 G C 0.839 175.771 174.900 0.053 0.000 0.982 139 G CA 0.468 45.643 45.100 0.125 0.000 0.641 139 G HN 0.559 nan 8.290 nan 0.000 0.527 140 K N -0.293 120.128 120.400 0.035 0.000 2.062 140 K HA 0.015 4.335 4.320 0.001 0.000 0.205 140 K C 2.634 179.224 176.600 -0.017 0.000 1.051 140 K CA 1.594 57.886 56.287 0.008 0.000 0.941 140 K CB -0.322 32.190 32.500 0.020 0.000 0.719 140 K HN 0.311 nan 8.250 nan 0.000 0.440 141 T N 1.500 116.052 114.554 -0.003 0.000 2.635 141 T HA -0.212 4.138 4.350 0.001 0.000 0.267 141 T C 1.779 176.449 174.700 -0.050 0.000 1.040 141 T CA 1.676 63.770 62.100 -0.010 0.000 1.156 141 T CB -0.177 68.698 68.868 0.013 0.000 0.863 141 T HN 0.112 nan 8.240 nan 0.000 0.430 142 M N 1.709 121.259 119.600 -0.083 0.000 2.067 142 M HA -0.117 4.364 4.480 0.001 0.000 0.260 142 M C 2.426 178.542 176.300 -0.306 0.000 1.069 142 M CA 1.749 56.935 55.300 -0.190 0.000 1.117 142 M CB -0.789 31.661 32.600 -0.250 0.000 1.334 142 M HN 0.401 nan 8.290 nan 0.000 0.407 143 Q N -1.482 118.110 119.800 -0.347 0.000 2.226 143 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 143 Q C 1.481 177.393 176.000 -0.147 0.000 0.975 143 Q CA 2.126 57.747 55.803 -0.303 0.000 0.866 143 Q CB -0.868 27.758 28.738 -0.188 0.000 0.915 143 Q HN 0.647 nan 8.270 nan 0.000 0.440 144 T N -1.814 112.682 114.554 -0.096 0.000 3.081 144 T HA 0.071 4.422 4.350 0.001 0.000 0.255 144 T C 1.688 176.365 174.700 -0.039 0.000 1.113 144 T CA 0.011 62.082 62.100 -0.049 0.000 1.082 144 T CB 0.120 68.973 68.868 -0.025 0.000 0.939 144 T HN 0.299 nan 8.240 nan 0.000 0.506 145 L N 0.061 121.249 121.223 -0.059 0.000 2.162 145 L HA 0.197 4.538 4.340 0.001 0.000 0.205 145 L C 2.150 178.999 176.870 -0.036 0.000 1.086 145 L CA 0.953 55.771 54.840 -0.038 0.000 0.778 145 L CB -0.796 41.239 42.059 -0.040 0.000 0.928 145 L HN 0.275 nan 8.230 nan 0.000 0.446 146 L N -0.007 121.169 121.223 -0.079 0.000 2.079 146 L HA -0.162 4.179 4.340 0.001 0.000 0.210 146 L C 2.736 179.598 176.870 -0.013 0.000 1.081 146 L CA 1.463 56.269 54.840 -0.057 0.000 0.752 146 L CB -1.106 40.882 42.059 -0.118 0.000 0.896 146 L HN 0.175 nan 8.230 nan 0.000 0.433 147 S N -0.754 114.935 115.700 -0.018 0.000 2.368 147 S HA -0.151 4.319 4.470 0.001 0.000 0.225 147 S C 1.937 176.558 174.600 0.035 0.000 1.030 147 S CA 0.975 59.178 58.200 0.005 0.000 0.999 147 S CB -0.300 62.898 63.200 -0.003 0.000 0.844 147 S HN 0.378 nan 8.310 nan 0.000 0.459 148 L N 1.545 122.796 121.223 0.045 0.000 1.976 148 L HA -0.117 4.224 4.340 0.001 0.000 0.209 148 L C 2.241 179.213 176.870 0.170 0.000 1.071 148 L CA 1.581 56.480 54.840 0.098 0.000 0.746 148 L CB -0.591 41.512 42.059 0.074 0.000 0.890 148 L HN 0.200 nan 8.230 nan 0.000 0.432 149 V N 0.136 120.116 119.914 0.109 0.000 2.287 149 V HA -0.314 3.806 4.120 0.001 0.000 0.248 149 V C 2.600 178.795 176.094 0.168 0.000 1.053 149 V CA 1.921 64.294 62.300 0.121 0.000 1.027 149 V CB -0.738 31.116 31.823 0.052 0.000 0.646 149 V HN 0.465 nan 8.190 nan 0.000 0.447 150 R N -0.506 120.057 120.500 0.104 0.000 2.193 150 R HA -0.165 4.176 4.340 0.001 0.000 0.229 150 R C 2.313 178.658 176.300 0.076 0.000 1.110 150 R CA 1.095 57.244 56.100 0.082 0.000 0.988 150 R CB -0.223 30.106 30.300 0.048 0.000 0.871 150 R HN 0.648 nan 8.270 nan 0.000 0.458 151 Q N -0.886 118.961 119.800 0.077 0.000 2.297 151 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 151 Q C 0.517 176.443 176.000 -0.124 0.000 0.962 151 Q CA 1.034 56.816 55.803 -0.035 0.000 0.879 151 Q CB 0.151 28.834 28.738 -0.091 0.000 0.947 151 Q HN 0.422 nan 8.270 nan 0.000 0.462 152 Y N 0.849 121.156 120.300 0.011 0.000 2.465 152 Y HA 0.066 4.617 4.550 0.001 0.000 0.311 152 Y C -0.268 175.642 175.900 0.017 0.000 1.204 152 Y CA -0.366 57.742 58.100 0.014 0.000 1.272 152 Y CB -0.724 37.745 38.460 0.015 0.000 1.083 152 Y HN 0.072 nan 8.280 nan 0.000 0.508 153 N N 0.796 119.555 118.700 0.099 0.000 2.676 153 N HA -0.188 4.553 4.740 0.001 0.000 0.290 153 N C -2.954 172.608 175.510 0.087 0.000 1.109 153 N CA -0.287 52.806 53.050 0.071 0.000 0.779 153 N CB -0.335 38.174 38.487 0.037 0.000 0.947 153 N HN 0.164 nan 8.380 nan 0.000 0.566 154 P HA 0.053 nan 4.420 nan 0.000 0.276 154 P C 0.558 177.898 177.300 0.066 0.000 1.252 154 P CA -0.467 62.682 63.100 0.082 0.000 0.802 154 P CB 0.849 32.596 31.700 0.078 0.000 1.035 155 K N 0.639 121.080 120.400 0.067 0.000 2.148 155 K HA 0.035 4.356 4.320 0.001 0.000 0.204 155 K C 0.531 177.159 176.600 0.046 0.000 1.050 155 K CA 1.134 57.457 56.287 0.059 0.000 0.942 155 K CB 0.058 32.602 32.500 0.074 0.000 0.724 155 K HN 0.436 nan 8.250 nan 0.000 0.446 156 M N 0.454 120.083 119.600 0.049 0.000 2.389 156 M HA 0.163 4.644 4.480 0.001 0.000 0.291 156 M C -2.149 174.183 176.300 0.053 0.000 1.128 156 M CA -0.636 54.688 55.300 0.041 0.000 0.942 156 M CB 2.020 34.632 32.600 0.020 0.000 1.783 156 M HN -0.271 nan 8.290 nan 0.000 0.501 157 V N 3.829 123.779 119.914 0.059 0.000 2.444 157 V HA 0.589 4.709 4.120 0.001 0.000 0.294 157 V C -0.652 175.498 176.094 0.093 0.000 1.022 157 V CA -0.666 61.679 62.300 0.075 0.000 0.850 157 V CB 1.787 33.654 31.823 0.072 0.000 0.992 157 V HN 0.813 nan 8.190 nan 0.000 0.426 158 K N 2.664 123.143 120.400 0.131 0.000 2.281 158 K HA 0.842 5.163 4.320 0.001 0.000 0.242 158 K C -1.092 175.648 176.600 0.234 0.000 0.971 158 K CA -0.552 55.844 56.287 0.182 0.000 0.834 158 K CB 2.387 35.065 32.500 0.298 0.000 1.181 158 K HN 0.462 nan 8.250 nan 0.000 0.435 159 V N 1.188 121.256 119.914 0.257 0.000 2.604 159 V HA 0.786 4.907 4.120 0.001 0.000 0.305 159 V C -1.042 175.284 176.094 0.387 0.000 1.043 159 V CA -0.998 61.479 62.300 0.296 0.000 0.888 159 V CB 1.726 33.746 31.823 0.328 0.000 0.995 159 V HN 0.833 nan 8.190 nan 0.000 0.429 160 A N 2.875 125.924 122.820 0.381 0.000 2.335 160 A HA 0.814 5.134 4.320 0.001 0.000 0.304 160 A C -0.450 177.356 177.584 0.371 0.000 1.118 160 A CA -0.447 51.840 52.037 0.418 0.000 0.757 160 A CB 1.687 20.890 19.000 0.338 0.000 1.188 160 A HN 0.710 nan 8.150 nan 0.000 0.460 161 S N 2.185 118.052 115.700 0.279 0.000 2.502 161 S HA 0.459 4.930 4.470 0.001 0.000 0.304 161 S C 0.908 175.509 174.600 0.001 0.000 1.097 161 S CA -0.673 57.620 58.200 0.156 0.000 1.045 161 S CB 1.077 64.347 63.200 0.118 0.000 1.019 161 S HN 0.762 nan 8.310 nan 0.000 0.481 162 L N 4.256 125.250 121.223 -0.382 0.000 2.017 162 L HA 0.220 4.561 4.340 0.001 0.000 0.208 162 L C -0.487 176.327 176.870 -0.094 0.000 1.073 162 L CA 1.418 55.927 54.840 -0.550 0.000 0.745 162 L CB -0.011 41.373 42.059 -1.124 0.000 0.894 162 L HN 0.594 nan 8.230 nan 0.000 0.432 163 L N -0.225 120.952 121.223 -0.076 0.000 2.409 163 L HA 0.435 4.776 4.340 0.001 0.000 0.272 163 L C -1.039 175.841 176.870 0.016 0.000 0.980 163 L CA -0.554 54.294 54.840 0.014 0.000 0.826 163 L CB 2.143 44.193 42.059 -0.015 0.000 1.268 163 L HN -0.343 nan 8.230 nan 0.000 0.407 164 V N 2.749 122.682 119.914 0.032 0.000 2.409 164 V HA 0.341 4.461 4.120 0.001 0.000 0.291 164 V C -0.092 176.015 176.094 0.022 0.000 1.020 164 V CA -0.729 61.585 62.300 0.023 0.000 0.848 164 V CB 2.003 33.828 31.823 0.004 0.000 0.990 164 V HN 0.609 nan 8.190 nan 0.000 0.430 165 K N 3.623 124.037 120.400 0.022 0.000 2.234 165 K HA 0.392 4.713 4.320 0.001 0.000 0.282 165 K C 0.301 176.913 176.600 0.021 0.000 1.039 165 K CA -0.524 55.778 56.287 0.024 0.000 0.928 165 K CB 0.731 33.245 32.500 0.023 0.000 1.039 165 K HN 0.571 nan 8.250 nan 0.000 0.470 166 R N 3.352 123.862 120.500 0.016 0.000 2.612 166 R HA 0.104 4.444 4.340 0.001 0.000 0.273 166 R C -1.102 175.208 176.300 0.017 0.000 1.376 166 R CA 0.167 56.272 56.100 0.008 0.000 1.171 166 R CB -0.283 30.014 30.300 -0.004 0.000 1.151 166 R HN 0.611 nan 8.270 nan 0.000 0.560 167 T N 3.121 117.688 114.554 0.022 0.000 2.876 167 T HA 0.281 4.632 4.350 0.001 0.000 0.289 167 T C -1.992 172.722 174.700 0.024 0.000 1.014 167 T CA -1.617 60.500 62.100 0.028 0.000 0.986 167 T CB 2.007 70.898 68.868 0.038 0.000 1.021 167 T HN 0.208 nan 8.240 nan 0.000 0.458 168 P HA -0.012 nan 4.420 nan 0.000 0.216 168 P C 1.288 178.604 177.300 0.026 0.000 1.150 168 P CA 0.780 63.893 63.100 0.021 0.000 0.837 168 P CB 0.153 31.865 31.700 0.020 0.000 0.786 169 R N -0.565 119.954 120.500 0.032 0.000 2.377 169 R HA 0.029 4.370 4.340 0.001 0.000 0.207 169 R C 1.009 177.332 176.300 0.039 0.000 1.075 169 R CA 0.241 56.362 56.100 0.036 0.000 1.035 169 R CB -0.566 29.759 30.300 0.042 0.000 0.857 169 R HN 0.120 nan 8.270 nan 0.000 0.475 170 S N 0.189 115.912 115.700 0.038 0.000 2.528 170 S HA 0.088 4.559 4.470 0.001 0.000 0.277 170 S C 1.226 175.853 174.600 0.045 0.000 1.297 170 S CA -0.699 57.528 58.200 0.045 0.000 1.052 170 S CB 1.246 64.469 63.200 0.039 0.000 0.917 170 S HN 0.171 nan 8.310 nan 0.000 0.492 171 V N 2.801 122.750 119.914 0.058 0.000 3.646 171 V HA 0.438 4.559 4.120 0.001 0.000 0.277 171 V C 1.449 177.583 176.094 0.068 0.000 1.274 171 V CA 0.548 62.882 62.300 0.058 0.000 1.164 171 V CB -0.970 30.888 31.823 0.060 0.000 0.926 171 V HN 1.329 nan 8.190 nan 0.000 0.442 172 G N -0.507 108.333 108.800 0.066 0.000 2.175 172 G HA2 -0.354 3.607 3.960 0.001 0.000 0.244 172 G HA3 -0.354 3.607 3.960 0.001 0.000 0.244 172 G C -0.045 174.889 174.900 0.057 0.000 0.982 172 G CA 0.190 45.317 45.100 0.045 0.000 0.641 172 G HN 0.950 nan 8.290 nan 0.000 0.527 173 Y N 2.286 122.589 120.300 0.004 0.000 2.620 173 Y HA 0.490 5.040 4.550 0.001 0.000 0.330 173 Y C 0.486 176.386 175.900 -0.000 0.000 1.186 173 Y CA 0.234 58.336 58.100 0.003 0.000 1.467 173 Y CB 0.515 38.981 38.460 0.011 0.000 1.262 173 Y HN 0.125 nan 8.280 nan 0.000 0.550 174 K N 9.055 128.906 120.400 -0.914 0.000 2.413 174 K HA 0.348 4.668 4.320 0.001 0.000 0.257 174 K C -2.544 173.452 176.600 -1.006 0.000 0.946 174 K CA -2.012 53.833 56.287 -0.737 0.000 0.823 174 K CB 1.579 33.864 32.500 -0.359 0.000 1.109 174 K HN 0.508 nan 8.250 nan 0.000 0.427 175 P HA 0.008 nan 4.420 nan 0.000 0.271 175 P C -0.311 176.840 177.300 -0.249 0.000 1.233 175 P CA -0.050 62.880 63.100 -0.282 0.000 0.789 175 P CB 0.868 32.555 31.700 -0.022 0.000 0.951 176 D N -0.338 119.933 120.400 -0.216 0.000 2.234 176 D HA 0.013 4.653 4.640 0.001 0.000 0.205 176 D C 0.049 175.884 176.300 -0.775 0.000 0.962 176 D CA 1.469 55.158 54.000 -0.519 0.000 0.855 176 D CB 0.023 40.436 40.800 -0.646 0.000 0.951 176 D HN 0.333 nan 8.370 nan 0.000 0.500 177 F N 0.689 120.637 119.950 -0.003 0.000 2.539 177 F HA 0.292 4.820 4.527 0.001 0.000 0.328 177 F C -0.330 175.470 175.800 0.001 0.000 1.148 177 F CA -1.062 56.937 58.000 -0.002 0.000 0.940 177 F CB 1.863 40.880 39.000 0.028 0.000 1.194 177 F HN -0.415 nan 8.300 nan 0.000 0.438 178 V N 2.471 122.439 119.914 0.089 0.000 2.384 178 V HA 0.495 4.616 4.120 0.001 0.000 0.287 178 V C 0.788 176.855 176.094 -0.045 0.000 1.020 178 V CA -0.457 61.856 62.300 0.021 0.000 0.850 178 V CB 1.068 32.869 31.823 -0.037 0.000 0.987 178 V HN 0.971 nan 8.190 nan 0.000 0.436 179 G N 3.745 112.512 108.800 -0.054 0.000 2.464 179 G HA2 0.002 3.963 3.960 0.001 0.000 0.214 179 G HA3 0.002 3.963 3.960 0.001 0.000 0.214 179 G C 0.039 174.570 174.900 -0.616 0.000 1.218 179 G CA 0.909 45.854 45.100 -0.258 0.000 0.794 179 G HN 0.485 nan 8.290 nan 0.000 0.542 180 F N -0.522 119.394 119.950 -0.057 0.000 2.574 180 F HA 0.425 4.952 4.527 0.001 0.000 0.313 180 F C -0.369 175.396 175.800 -0.059 0.000 1.130 180 F CA -1.076 56.887 58.000 -0.061 0.000 0.936 180 F CB 2.326 41.285 39.000 -0.068 0.000 1.219 180 F HN 0.012 nan 8.300 nan 0.000 0.445 181 E N 4.870 125.125 120.200 0.091 0.000 2.130 181 E HA 0.562 4.913 4.350 0.001 0.000 0.284 181 E C -0.937 175.676 176.600 0.022 0.000 1.018 181 E CA -0.398 56.023 56.400 0.036 0.000 0.817 181 E CB 0.849 30.544 29.700 -0.008 0.000 1.078 181 E HN 0.646 nan 8.360 nan 0.000 0.396 182 I N 1.206 121.784 120.570 0.014 0.000 2.957 182 I HA 0.655 4.826 4.170 0.001 0.000 0.310 182 I C -2.603 173.505 176.117 -0.016 0.000 1.063 182 I CA -3.261 58.023 61.300 -0.027 0.000 1.033 182 I CB 1.813 39.845 38.000 0.053 0.000 1.230 182 I HN 0.275 nan 8.210 nan 0.000 0.447 183 P HA 0.022 nan 4.420 nan 0.000 0.270 183 P C -0.833 176.529 177.300 0.102 0.000 1.223 183 P CA 0.034 63.145 63.100 0.018 0.000 0.785 183 P CB 0.343 32.044 31.700 0.002 0.000 0.923 184 D N 2.231 122.676 120.400 0.075 0.000 2.597 184 D HA 0.054 4.695 4.640 0.001 0.000 0.228 184 D C -0.463 175.898 176.300 0.102 0.000 1.120 184 D CA 0.498 54.544 54.000 0.078 0.000 1.083 184 D CB -0.864 39.969 40.800 0.056 0.000 1.116 184 D HN 0.153 nan 8.370 nan 0.000 0.487 185 K N 1.106 121.582 120.400 0.128 0.000 2.477 185 K HA 0.302 4.623 4.320 0.001 0.000 0.255 185 K C -0.818 175.823 176.600 0.067 0.000 0.952 185 K CA -1.031 55.320 56.287 0.108 0.000 0.826 185 K CB 1.790 34.358 32.500 0.113 0.000 1.331 185 K HN 0.045 nan 8.250 nan 0.000 0.437 186 F N 3.460 123.370 119.950 -0.068 0.000 2.438 186 F HA 0.206 4.734 4.527 0.001 0.000 0.360 186 F C -0.080 175.608 175.800 -0.187 0.000 1.118 186 F CA -0.440 57.507 58.000 -0.089 0.000 1.164 186 F CB 0.485 39.443 39.000 -0.070 0.000 1.131 186 F HN 0.170 nan 8.300 nan 0.000 0.527 187 V N 5.645 125.287 119.914 -0.452 0.000 2.732 187 V HA 0.876 4.997 4.120 0.001 0.000 0.310 187 V C -0.627 175.232 176.094 -0.392 0.000 1.053 187 V CA -0.644 61.426 62.300 -0.382 0.000 0.957 187 V CB 1.160 32.794 31.823 -0.316 0.000 1.018 187 V HN 0.697 nan 8.190 nan 0.000 0.452 188 V N -0.347 119.351 119.914 -0.360 0.000 3.102 188 V HA 1.134 5.255 4.120 0.001 0.000 0.312 188 V C 0.230 176.175 176.094 -0.247 0.000 1.135 188 V CA -0.100 61.995 62.300 -0.342 0.000 1.022 188 V CB 0.993 32.390 31.823 -0.710 0.000 1.056 188 V HN 2.608 nan 8.190 nan 0.000 0.436 189 G N -0.059 108.681 108.800 -0.100 0.000 2.440 189 G HA2 0.314 4.274 3.960 0.001 0.000 0.684 189 G HA3 0.314 4.274 3.960 0.001 0.000 0.684 189 G C -0.539 174.443 174.900 0.138 0.000 1.309 189 G CA 0.333 45.443 45.100 0.016 0.000 0.931 189 G HN 2.448 nan 8.290 nan 0.000 0.612 190 Y N -1.413 118.897 120.300 0.016 0.000 2.709 190 Y HA -0.356 4.195 4.550 0.001 0.000 0.481 190 Y C 2.435 178.376 175.900 0.069 0.000 1.059 190 Y CA 5.297 63.432 58.100 0.060 0.000 3.016 190 Y CB -1.534 36.970 38.460 0.074 0.000 1.024 190 Y HN 2.265 nan 8.280 nan 0.000 0.589 191 A N -0.375 122.439 122.820 -0.011 0.000 2.390 191 A HA 0.481 4.801 4.320 0.001 0.000 0.225 191 A C -0.025 177.571 177.584 0.020 0.000 1.232 191 A CA 0.223 52.202 52.037 -0.096 0.000 0.964 191 A CB 0.208 19.203 19.000 -0.009 0.000 1.064 191 A HN 0.229 nan 8.150 nan 0.000 0.525 192 L N 3.001 124.252 121.223 0.046 0.000 2.262 192 L HA 0.298 4.639 4.340 0.001 0.000 0.288 192 L C -0.605 176.321 176.870 0.092 0.000 1.035 192 L CA -0.800 54.066 54.840 0.043 0.000 0.820 192 L CB 0.969 43.013 42.059 -0.024 0.000 1.204 192 L HN 0.426 nan 8.230 nan 0.000 0.424 193 D N 2.298 122.780 120.400 0.137 0.000 2.388 193 D HA 0.123 4.764 4.640 0.001 0.000 0.254 193 D C -1.206 175.310 176.300 0.360 0.000 1.111 193 D CA -0.366 53.770 54.000 0.228 0.000 0.993 193 D CB 2.172 43.059 40.800 0.146 0.000 1.118 193 D HN 0.338 nan 8.370 nan 0.000 0.502 194 Y N 0.561 121.070 120.300 0.347 0.000 2.327 194 Y HA 0.174 4.724 4.550 0.001 0.000 0.325 194 Y C -0.265 175.845 175.900 0.350 0.000 0.999 194 Y CA -0.848 57.483 58.100 0.386 0.000 1.195 194 Y CB 0.390 39.178 38.460 0.547 0.000 1.132 194 Y HN 0.418 nan 8.280 nan 0.000 0.455 195 N N 4.987 123.636 118.700 -0.086 0.000 2.698 195 N HA -0.315 4.425 4.740 0.001 0.000 0.258 195 N C 0.651 176.212 175.510 0.084 0.000 0.978 195 N CA 1.779 54.815 53.050 -0.023 0.000 0.777 195 N CB -1.148 37.300 38.487 -0.065 0.000 0.907 195 N HN 1.156 nan 8.380 nan 0.000 0.543 196 E N -3.442 116.774 120.200 0.026 0.000 4.028 196 E HA -0.285 4.065 4.350 0.001 0.000 0.343 196 E C -0.440 176.029 176.600 -0.218 0.000 0.700 196 E CA 1.811 58.145 56.400 -0.110 0.000 1.288 196 E CB -2.296 27.276 29.700 -0.214 0.000 1.677 196 E HN 0.677 nan 8.360 nan 0.000 0.424 197 Y N -1.601 118.684 120.300 -0.025 0.000 2.545 197 Y HA 0.595 5.145 4.550 0.001 0.000 0.324 197 Y C 1.474 177.349 175.900 -0.042 0.000 1.220 197 Y CA -0.436 57.535 58.100 -0.215 0.000 1.290 197 Y CB 0.787 38.835 38.460 -0.686 0.000 1.355 197 Y HN 0.334 nan 8.280 nan 0.000 0.516 198 F N -1.588 118.399 119.950 0.062 0.000 2.935 198 F HA -0.329 4.198 4.527 0.001 0.000 0.317 198 F C 1.600 177.398 175.800 -0.003 0.000 0.699 198 F CA 0.684 58.598 58.000 -0.143 0.000 1.127 198 F CB -1.295 37.571 39.000 -0.224 0.000 1.491 198 F HN 0.435 nan 8.300 nan 0.000 0.337 199 R N 1.715 122.305 120.500 0.150 0.000 2.120 199 R HA -0.134 4.206 4.340 0.001 0.000 0.234 199 R C 1.833 178.180 176.300 0.078 0.000 1.123 199 R CA 1.990 58.136 56.100 0.078 0.000 0.975 199 R CB -0.379 29.928 30.300 0.012 0.000 0.866 199 R HN 0.589 nan 8.270 nan 0.000 0.446 200 D N -0.825 119.664 120.400 0.148 0.000 2.339 200 D HA -0.064 4.576 4.640 0.001 0.000 0.217 200 D C -0.091 176.317 176.300 0.179 0.000 1.050 200 D CA -0.155 53.934 54.000 0.147 0.000 0.856 200 D CB -0.057 40.852 40.800 0.182 0.000 0.922 200 D HN 0.111 nan 8.370 nan 0.000 0.518 201 L N 1.587 122.928 121.223 0.197 0.000 2.278 201 L HA 0.248 4.588 4.340 0.001 0.000 0.287 201 L C 0.876 177.759 176.870 0.022 0.000 1.072 201 L CA -0.225 54.697 54.840 0.136 0.000 0.819 201 L CB 1.018 43.159 42.059 0.138 0.000 1.176 201 L HN -0.323 nan 8.230 nan 0.000 0.435 202 N N 1.860 120.470 118.700 -0.150 0.000 2.270 202 N HA -0.055 4.686 4.740 0.001 0.000 0.181 202 N C -0.282 175.194 175.510 -0.056 0.000 1.016 202 N CA 0.831 53.755 53.050 -0.211 0.000 0.870 202 N CB -0.125 38.020 38.487 -0.569 0.000 0.979 202 N HN 0.739 nan 8.380 nan 0.000 0.431 203 H N -1.730 117.407 119.070 0.113 0.000 2.525 203 H HA 0.402 4.959 4.556 0.001 0.000 0.340 203 H C -0.399 174.921 175.328 -0.012 0.000 1.168 203 H CA -1.051 55.010 56.048 0.022 0.000 1.247 203 H CB 1.517 31.250 29.762 -0.048 0.000 1.568 203 H HN -0.310 nan 8.280 nan 0.000 0.536 204 V N 1.272 121.217 119.914 0.052 0.000 2.389 204 V HA 0.331 4.451 4.120 0.001 0.000 0.264 204 V C 0.467 176.507 176.094 -0.091 0.000 1.049 204 V CA -0.071 62.201 62.300 -0.048 0.000 0.932 204 V CB -0.442 31.317 31.823 -0.106 0.000 1.011 204 V HN 0.912 nan 8.190 nan 0.000 0.475 205 C N 5.101 124.291 119.300 -0.183 0.000 2.563 205 C HA 0.818 5.278 4.460 0.001 0.000 0.314 205 C C 0.075 174.805 174.990 -0.433 0.000 1.199 205 C CA -0.696 58.158 59.018 -0.274 0.000 1.564 205 C CB 1.409 29.061 27.740 -0.147 0.000 2.173 205 C HN 0.539 nan 8.230 nan 0.000 0.485 206 V N 4.879 124.443 119.914 -0.583 0.000 2.485 206 V HA 0.138 4.259 4.120 0.001 0.000 0.287 206 V C 0.667 176.578 176.094 -0.306 0.000 1.022 206 V CA 0.387 62.386 62.300 -0.500 0.000 1.067 206 V CB 0.734 32.225 31.823 -0.553 0.000 0.967 206 V HN 0.801 nan 8.190 nan 0.000 0.479 207 I N 5.615 126.027 120.570 -0.263 0.000 2.556 207 I HA 0.180 4.351 4.170 0.001 0.000 0.284 207 I C 1.091 177.118 176.117 -0.150 0.000 1.114 207 I CA 0.187 61.335 61.300 -0.255 0.000 1.418 207 I CB 0.981 38.781 38.000 -0.334 0.000 1.394 207 I HN 0.900 nan 8.210 nan 0.000 0.552 208 S N 5.912 121.558 115.700 -0.089 0.000 2.624 208 S HA 0.194 4.665 4.470 0.001 0.000 0.263 208 S C 0.875 175.431 174.600 -0.072 0.000 1.287 208 S CA -0.550 57.617 58.200 -0.056 0.000 0.990 208 S CB 1.375 64.569 63.200 -0.010 0.000 0.950 208 S HN 0.692 nan 8.310 nan 0.000 0.561 209 E N 0.762 120.926 120.200 -0.059 0.000 2.152 209 E HA -0.080 4.271 4.350 0.001 0.000 0.192 209 E C 2.246 178.805 176.600 -0.068 0.000 0.983 209 E CA 1.694 58.054 56.400 -0.065 0.000 0.818 209 E CB -0.844 28.828 29.700 -0.047 0.000 0.758 209 E HN 0.943 nan 8.360 nan 0.000 0.467 210 T N -1.982 112.538 114.554 -0.058 0.000 2.995 210 T HA 0.005 4.356 4.350 0.001 0.000 0.269 210 T C 1.900 176.521 174.700 -0.132 0.000 1.091 210 T CA 1.260 63.313 62.100 -0.078 0.000 1.128 210 T CB -0.075 68.761 68.868 -0.054 0.000 0.891 210 T HN 0.118 nan 8.240 nan 0.000 0.492 211 G N 0.788 109.536 108.800 -0.087 0.000 2.426 211 G HA2 0.004 3.965 3.960 0.001 0.000 0.214 211 G HA3 0.004 3.965 3.960 0.001 0.000 0.214 211 G C 1.605 176.444 174.900 -0.101 0.000 1.156 211 G CA 0.439 45.488 45.100 -0.084 0.000 0.802 211 G HN 0.529 nan 8.290 nan 0.000 0.534 212 K N 0.342 120.672 120.400 -0.117 0.000 2.103 212 K HA 0.016 4.337 4.320 0.001 0.000 0.207 212 K C 2.716 179.316 176.600 -0.001 0.000 1.048 212 K CA 1.226 57.433 56.287 -0.133 0.000 0.930 212 K CB -0.150 32.252 32.500 -0.162 0.000 0.716 212 K HN 0.250 nan 8.250 nan 0.000 0.444 213 A N 0.952 123.730 122.820 -0.070 0.000 1.874 213 A HA -0.119 4.202 4.320 0.001 0.000 0.214 213 A C 1.955 179.466 177.584 -0.121 0.000 1.189 213 A CA 1.288 53.287 52.037 -0.064 0.000 0.615 213 A CB -0.381 18.575 19.000 -0.074 0.000 0.830 213 A HN 0.241 nan 8.150 nan 0.000 0.443 214 K N -1.546 118.680 120.400 -0.291 0.000 2.063 214 K HA -0.196 4.125 4.320 0.001 0.000 0.208 214 K C 1.117 177.444 176.600 -0.454 0.000 1.048 214 K CA 1.907 57.900 56.287 -0.490 0.000 0.928 214 K CB -0.234 31.739 32.500 -0.878 0.000 0.713 214 K HN 0.577 nan 8.250 nan 0.000 0.442 215 Y N 1.090 121.344 120.300 -0.076 0.000 2.467 215 Y HA 0.119 4.670 4.550 0.001 0.000 0.250 215 Y C 0.292 176.273 175.900 0.136 0.000 1.155 215 Y CA -0.592 57.426 58.100 -0.138 0.000 1.249 215 Y CB -0.126 38.196 38.460 -0.230 0.000 1.146 215 Y HN -0.065 nan 8.280 nan 0.000 0.524 216 K N 2.272 122.841 120.400 0.282 0.000 2.518 216 K HA 0.142 4.462 4.320 0.001 0.000 0.276 216 K C 0.374 177.016 176.600 0.070 0.000 0.974 216 K CA 0.585 56.977 56.287 0.174 0.000 0.986 216 K CB 0.719 33.297 32.500 0.129 0.000 0.901 216 K HN 0.132 nan 8.250 nan 0.000 0.497 217 A N 0.000 122.813 122.820 -0.012 0.000 2.254 217 A HA 0.000 4.321 4.320 0.001 0.000 0.244 217 A CA 0.000 52.037 52.037 0.000 0.000 0.836 217 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486