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 3pzl_1_C DATA FIRST_RESID 13 DATA SEQUENCE ASELRSIFSL KKIADAVNGY EEAKYVVFGI PFDNTSSYRR GSKYAPDSIR DATA SEQUENCE GAYVNLESYE YSYGIDLLAS GXADLGDXEE SEDVEYVIDT VESVVSAVXS DATA SEQUENCE DGKIPIXLGG EHSITVGAVR ALPKDVDLVI VDAHSDFRSS YXGNKYNHAC DATA SEQUENCE VTRRALDLLG EGRITSIGIR SVSREEFEDP DFRKVSFISS FDVKKNGIDK DATA SEQUENCE YIEEVDRKSR RVYISVDXDG IDPAYAPAVG TPEPFGLADT DVRRLIERLS DATA SEQUENCE YKAVGFDIVE FSPLYDNGNT SXLAAKLLQV FIASREKYYK 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.610 177.584 0.043 0.000 1.274 13 A CA 0.000 52.059 52.037 0.036 0.000 0.836 13 A CB 0.000 19.014 19.000 0.024 0.000 0.831 14 S N 0.171 115.895 115.700 0.040 0.000 2.492 14 S HA 0.107 4.578 4.470 0.001 0.000 0.218 14 S C 1.236 175.864 174.600 0.047 0.000 1.016 14 S CA 1.163 59.387 58.200 0.041 0.000 0.916 14 S CB -0.034 63.184 63.200 0.031 0.000 0.791 14 S HN 0.449 nan 8.310 nan 0.000 0.513 15 E N 1.299 121.527 120.200 0.047 0.000 2.274 15 E HA 0.132 4.483 4.350 0.001 0.000 0.194 15 E C 1.791 178.436 176.600 0.074 0.000 0.996 15 E CA 0.727 57.156 56.400 0.048 0.000 0.840 15 E CB -0.232 29.493 29.700 0.041 0.000 0.772 15 E HN 0.492 nan 8.360 nan 0.000 0.491 16 L N 0.286 121.571 121.223 0.103 0.000 2.044 16 L HA -0.111 4.230 4.340 0.001 0.000 0.205 16 L C 2.363 179.354 176.870 0.202 0.000 1.075 16 L CA 1.072 56.023 54.840 0.185 0.000 0.747 16 L CB -0.299 41.856 42.059 0.160 0.000 0.903 16 L HN 0.057 nan 8.230 nan 0.000 0.435 17 R N -0.753 119.824 120.500 0.127 0.000 2.200 17 R HA -0.141 4.200 4.340 0.001 0.000 0.234 17 R C 2.357 178.710 176.300 0.089 0.000 1.127 17 R CA 1.252 57.418 56.100 0.110 0.000 0.989 17 R CB -0.227 30.116 30.300 0.072 0.000 0.869 17 R HN 0.183 nan 8.270 nan 0.000 0.459 18 S N -0.141 115.600 115.700 0.068 0.000 2.528 18 S HA 0.138 4.609 4.470 0.001 0.000 0.219 18 S C 1.577 176.175 174.600 -0.003 0.000 0.985 18 S CA 0.233 58.453 58.200 0.033 0.000 0.914 18 S CB 0.264 63.478 63.200 0.024 0.000 0.776 18 S HN 0.211 nan 8.310 nan 0.000 0.526 19 I N -0.479 120.086 120.570 -0.009 0.000 3.616 19 I HA 0.265 4.436 4.170 0.001 0.000 0.296 19 I C -0.484 175.394 176.117 -0.398 0.000 1.226 19 I CA 0.311 61.493 61.300 -0.197 0.000 1.394 19 I CB 0.330 38.187 38.000 -0.239 0.000 1.171 19 I HN 0.147 nan 8.210 nan 0.000 0.442 20 F N 0.897 120.858 119.950 0.019 0.000 2.522 20 F HA 0.472 5.000 4.527 0.001 0.000 0.324 20 F C 0.341 176.154 175.800 0.022 0.000 1.077 20 F CA -0.705 57.307 58.000 0.020 0.000 0.944 20 F CB 1.867 40.877 39.000 0.018 0.000 1.175 20 F HN -0.182 nan 8.300 nan 0.000 0.468 21 S N 1.603 117.433 115.700 0.216 0.000 2.556 21 S HA 0.739 5.210 4.470 0.001 0.000 0.271 21 S C -1.284 173.389 174.600 0.122 0.000 1.135 21 S CA -1.104 57.177 58.200 0.135 0.000 0.858 21 S CB 1.228 64.479 63.200 0.084 0.000 1.114 21 S HN 0.550 nan 8.310 nan 0.000 0.468 22 L N 1.477 122.754 121.223 0.091 0.000 2.439 22 L HA 0.465 4.806 4.340 0.001 0.000 0.261 22 L C 0.827 177.737 176.870 0.066 0.000 1.153 22 L CA -0.961 53.924 54.840 0.075 0.000 0.808 22 L CB 0.481 42.576 42.059 0.059 0.000 1.126 22 L HN 0.745 nan 8.230 nan 0.000 0.460 23 K N 2.381 122.819 120.400 0.063 0.000 2.466 23 K HA 0.027 4.348 4.320 0.001 0.000 0.278 23 K C -0.548 176.082 176.600 0.050 0.000 1.048 23 K CA 0.771 57.094 56.287 0.059 0.000 1.088 23 K CB 0.365 32.900 32.500 0.059 0.000 0.884 23 K HN 0.458 nan 8.250 nan 0.000 0.478 24 K N 3.757 124.182 120.400 0.042 0.000 2.533 24 K HA 0.351 4.672 4.320 0.001 0.000 0.272 24 K C -0.742 175.851 176.600 -0.012 0.000 0.985 24 K CA -0.838 55.461 56.287 0.021 0.000 0.876 24 K CB 1.158 33.673 32.500 0.025 0.000 1.452 24 K HN 0.457 nan 8.250 nan 0.000 0.439 25 I N 2.930 123.451 120.570 -0.082 0.000 2.587 25 I HA -0.034 4.137 4.170 0.001 0.000 0.284 25 I C 1.240 177.239 176.117 -0.197 0.000 1.134 25 I CA 0.248 61.395 61.300 -0.256 0.000 1.410 25 I CB 1.319 39.061 38.000 -0.430 0.000 1.392 25 I HN 0.843 nan 8.210 nan 0.000 0.545 26 A N 4.754 127.516 122.820 -0.096 0.000 2.178 26 A HA -0.145 4.176 4.320 0.001 0.000 0.218 26 A C 1.372 178.996 177.584 0.067 0.000 1.157 26 A CA 1.272 53.346 52.037 0.062 0.000 0.689 26 A CB -0.357 18.758 19.000 0.192 0.000 0.787 26 A HN 0.749 nan 8.150 nan 0.000 0.465 27 D N -0.825 119.571 120.400 -0.005 0.000 2.369 27 D HA 0.267 4.908 4.640 0.001 0.000 0.211 27 D C 0.706 177.013 176.300 0.013 0.000 1.077 27 D CA 0.691 54.727 54.000 0.060 0.000 0.842 27 D CB 0.194 41.098 40.800 0.172 0.000 0.947 27 D HN 0.324 nan 8.370 nan 0.000 0.509 28 A N 1.115 123.910 122.820 -0.041 0.000 3.037 28 A HA 0.259 4.580 4.320 0.001 0.000 0.272 28 A C 1.253 178.853 177.584 0.028 0.000 1.723 28 A CA -0.172 51.865 52.037 0.000 0.000 1.413 28 A CB -0.413 18.575 19.000 -0.019 0.000 1.112 28 A HN 0.005 nan 8.150 nan 0.000 0.606 29 V N 1.068 121.007 119.914 0.042 0.000 3.541 29 V HA -0.012 4.109 4.120 0.001 0.000 0.267 29 V C 0.573 176.695 176.094 0.048 0.000 1.213 29 V CA 0.493 62.820 62.300 0.046 0.000 1.149 29 V CB -0.743 31.109 31.823 0.049 0.000 0.822 29 V HN 0.690 nan 8.190 nan 0.000 0.462 30 N N 1.303 120.034 118.700 0.051 0.000 2.456 30 N HA 0.367 5.108 4.740 0.001 0.000 0.288 30 N C 0.385 175.930 175.510 0.058 0.000 1.059 30 N CA 0.168 53.247 53.050 0.048 0.000 0.946 30 N CB 1.856 40.367 38.487 0.039 0.000 1.150 30 N HN 0.254 nan 8.380 nan 0.000 0.479 31 G N 0.279 109.115 108.800 0.060 0.000 2.634 31 G HA2 -0.035 3.926 3.960 0.001 0.000 0.255 31 G HA3 -0.035 3.926 3.960 0.001 0.000 0.255 31 G C 0.812 175.773 174.900 0.103 0.000 1.205 31 G CA -0.162 44.991 45.100 0.088 0.000 0.884 31 G HN 0.603 nan 8.290 nan 0.000 0.549 32 Y N 0.079 120.393 120.300 0.022 0.000 2.040 32 Y HA -0.309 4.242 4.550 0.001 0.000 0.275 32 Y C 2.838 178.744 175.900 0.009 0.000 1.171 32 Y CA 2.870 60.980 58.100 0.017 0.000 1.123 32 Y CB -0.284 38.179 38.460 0.006 0.000 0.963 32 Y HN 0.781 nan 8.280 nan 0.000 0.493 33 E N -0.149 120.085 120.200 0.057 0.000 2.068 33 E HA -0.283 4.067 4.350 0.001 0.000 0.207 33 E C 1.372 177.898 176.600 -0.123 0.000 1.032 33 E CA 1.908 58.288 56.400 -0.035 0.000 0.839 33 E CB -0.395 29.329 29.700 0.041 0.000 0.758 33 E HN 0.652 nan 8.360 nan 0.000 0.457 34 E N 0.368 120.527 120.200 -0.069 0.000 2.320 34 E HA 0.285 4.636 4.350 0.001 0.000 0.189 34 E C -0.515 176.038 176.600 -0.079 0.000 1.100 34 E CA -0.412 55.951 56.400 -0.062 0.000 1.009 34 E CB 0.625 30.315 29.700 -0.017 0.000 1.145 34 E HN 0.134 nan 8.360 nan 0.000 0.454 35 A N 0.812 123.541 122.820 -0.152 0.000 2.356 35 A HA 0.424 4.745 4.320 0.001 0.000 0.323 35 A C 0.404 177.872 177.584 -0.193 0.000 1.119 35 A CA -0.659 51.302 52.037 -0.126 0.000 0.790 35 A CB 1.275 20.215 19.000 -0.099 0.000 1.273 35 A HN 0.064 nan 8.150 nan 0.000 0.452 36 K N -0.201 120.086 120.400 -0.188 0.000 2.329 36 K HA 0.160 4.481 4.320 0.001 0.000 0.198 36 K C -0.982 175.301 176.600 -0.527 0.000 1.085 36 K CA 0.783 56.827 56.287 -0.404 0.000 0.961 36 K CB 0.292 32.463 32.500 -0.548 0.000 0.971 36 K HN 0.669 nan 8.250 nan 0.000 0.502 37 Y N 1.001 121.317 120.300 0.027 0.000 2.328 37 Y HA 0.340 4.891 4.550 0.001 0.000 0.337 37 Y C -0.389 175.569 175.900 0.097 0.000 0.966 37 Y CA -1.203 56.951 58.100 0.090 0.000 1.136 37 Y CB 1.530 40.063 38.460 0.121 0.000 1.170 37 Y HN -0.341 nan 8.280 nan 0.000 0.470 38 V N 4.944 125.019 119.914 0.267 0.000 2.357 38 V HA 0.372 4.493 4.120 0.001 0.000 0.284 38 V C -0.377 175.917 176.094 0.334 0.000 1.018 38 V CA -0.930 61.543 62.300 0.288 0.000 0.841 38 V CB 1.293 33.318 31.823 0.337 0.000 0.991 38 V HN 0.536 nan 8.190 nan 0.000 0.437 39 V N 6.921 126.989 119.914 0.256 0.000 2.370 39 V HA 0.606 4.727 4.120 0.001 0.000 0.279 39 V C -0.331 175.899 176.094 0.226 0.000 1.029 39 V CA -0.362 62.029 62.300 0.152 0.000 0.870 39 V CB 0.692 32.553 31.823 0.064 0.000 0.984 39 V HN 0.789 nan 8.190 nan 0.000 0.451 40 F N 2.135 122.115 119.950 0.049 0.000 2.613 40 F HA 0.962 5.490 4.527 0.001 0.000 0.310 40 F C 0.155 175.968 175.800 0.021 0.000 1.085 40 F CA -1.121 56.899 58.000 0.034 0.000 0.945 40 F CB 1.618 40.637 39.000 0.032 0.000 1.298 40 F HN 0.575 nan 8.300 nan 0.000 0.455 41 G N 2.030 110.910 108.800 0.133 0.000 2.400 41 G HA2 0.655 4.615 3.960 0.001 0.000 0.333 41 G HA3 0.655 4.615 3.960 0.001 0.000 0.333 41 G C -1.495 173.480 174.900 0.125 0.000 1.143 41 G CA -0.851 44.272 45.100 0.039 0.000 0.914 41 G HN 0.570 nan 8.290 nan 0.000 0.480 42 I N 2.519 123.129 120.570 0.066 0.000 2.464 42 I HA 0.271 4.442 4.170 0.001 0.000 0.277 42 I C -2.342 173.815 176.117 0.066 0.000 1.040 42 I CA -3.198 58.161 61.300 0.099 0.000 1.153 42 I CB 1.522 39.595 38.000 0.121 0.000 1.274 42 I HN 0.172 nan 8.210 nan 0.000 0.469 43 P HA 0.140 nan 4.420 nan 0.000 0.228 43 P C -0.453 176.854 177.300 0.010 0.000 1.748 43 P CA 0.209 63.291 63.100 -0.029 0.000 0.909 43 P CB -0.513 31.153 31.700 -0.057 0.000 1.882 44 F N 1.134 121.039 119.950 -0.076 0.000 2.450 44 F HA 0.506 5.034 4.527 0.001 0.000 0.332 44 F C 0.749 176.501 175.800 -0.080 0.000 1.093 44 F CA -0.389 57.572 58.000 -0.066 0.000 1.003 44 F CB 1.752 40.732 39.000 -0.033 0.000 1.151 44 F HN -0.174 nan 8.300 nan 0.000 0.474 45 D N 1.979 121.583 120.400 -1.327 0.000 2.337 45 D HA 0.008 4.648 4.640 0.001 0.000 0.349 45 D C 0.039 175.813 176.300 -0.876 0.000 1.123 45 D CA 0.207 53.728 54.000 -0.799 0.000 0.887 45 D CB -0.065 40.429 40.800 -0.510 0.000 1.396 45 D HN 0.476 nan 8.370 nan 0.000 0.510 46 N N 0.395 118.249 118.700 -1.411 0.000 2.410 46 N HA 0.049 4.790 4.740 0.001 0.000 0.231 46 N C 0.468 175.818 175.510 -0.266 0.000 1.172 46 N CA 0.839 53.519 53.050 -0.616 0.000 0.849 46 N CB -0.071 38.229 38.487 -0.312 0.000 1.116 46 N HN 0.165 nan 8.380 nan 0.000 0.485 47 T N -4.879 109.481 114.554 -0.324 0.000 3.253 47 T HA 0.256 4.607 4.350 0.001 0.000 0.299 47 T C -0.121 174.329 174.700 -0.416 0.000 0.927 47 T CA -0.432 61.543 62.100 -0.209 0.000 0.926 47 T CB -0.390 68.459 68.868 -0.031 0.000 1.183 47 T HN -0.098 nan 8.240 nan 0.000 0.557 48 S N 1.500 116.937 115.700 -0.438 0.000 2.465 48 S HA 0.490 4.961 4.470 0.001 0.000 0.279 48 S C 0.834 175.416 174.600 -0.031 0.000 1.201 48 S CA -0.536 57.503 58.200 -0.270 0.000 1.053 48 S CB 1.492 64.590 63.200 -0.169 0.000 0.953 48 S HN 0.362 nan 8.310 nan 0.000 0.488 49 S N 1.824 117.604 115.700 0.133 0.000 2.523 49 S HA 0.222 4.693 4.470 0.001 0.000 0.217 49 S C 0.501 175.217 174.600 0.193 0.000 0.996 49 S CA -0.132 58.148 58.200 0.134 0.000 0.921 49 S CB 0.003 63.303 63.200 0.168 0.000 0.829 49 S HN 0.749 nan 8.310 nan 0.000 0.495 50 Y N 2.026 122.359 120.300 0.056 0.000 2.800 50 Y HA 0.514 5.064 4.550 0.001 0.000 0.176 50 Y C 0.474 176.363 175.900 -0.018 0.000 0.915 50 Y CA -0.114 57.997 58.100 0.019 0.000 1.372 50 Y CB -0.098 38.367 38.460 0.007 0.000 1.069 50 Y HN -0.065 nan 8.280 nan 0.000 0.446 51 R N 1.434 121.887 120.500 -0.077 0.000 2.390 51 R HA 0.377 4.717 4.340 0.001 0.000 0.291 51 R C -0.815 175.435 176.300 -0.083 0.000 1.070 51 R CA -0.274 55.664 56.100 -0.270 0.000 1.014 51 R CB 0.890 30.826 30.300 -0.606 0.000 1.007 51 R HN 0.327 nan 8.270 nan 0.000 0.466 52 R N -0.157 120.342 120.500 -0.001 0.000 2.732 52 R HA 0.505 4.846 4.340 0.001 0.000 0.278 52 R C 0.348 176.714 176.300 0.110 0.000 0.976 52 R CA 0.422 56.533 56.100 0.018 0.000 0.963 52 R CB 1.927 32.226 30.300 -0.002 0.000 1.150 52 R HN 0.804 nan 8.270 nan 0.000 0.478 53 G N -0.499 108.327 108.800 0.043 0.000 2.813 53 G HA2 -0.222 3.739 3.960 0.001 0.000 0.194 53 G HA3 -0.222 3.739 3.960 0.001 0.000 0.194 53 G C 0.965 175.847 174.900 -0.030 0.000 1.010 53 G CA 0.172 45.355 45.100 0.139 0.000 0.771 53 G HN 0.537 nan 8.290 nan 0.000 0.485 54 S N 0.704 116.331 115.700 -0.122 0.000 2.426 54 S HA -0.314 4.157 4.470 0.001 0.000 0.253 54 S C 2.154 176.597 174.600 -0.262 0.000 1.104 54 S CA 2.363 60.435 58.200 -0.214 0.000 1.158 54 S CB -0.340 62.763 63.200 -0.162 0.000 1.043 54 S HN 0.613 nan 8.310 nan 0.000 0.443 55 K N -0.711 119.491 120.400 -0.330 0.000 2.227 55 K HA -0.220 4.100 4.320 0.001 0.000 0.208 55 K C 1.362 177.704 176.600 -0.430 0.000 1.045 55 K CA 2.059 58.081 56.287 -0.442 0.000 0.931 55 K CB -0.296 31.774 32.500 -0.717 0.000 0.721 55 K HN 0.536 nan 8.250 nan 0.000 0.469 56 Y N -1.239 118.988 120.300 -0.122 0.000 2.457 56 Y HA 0.205 4.756 4.550 0.001 0.000 0.263 56 Y C 1.766 177.581 175.900 -0.141 0.000 1.164 56 Y CA 0.098 58.138 58.100 -0.100 0.000 1.274 56 Y CB 0.013 38.428 38.460 -0.074 0.000 1.097 56 Y HN 0.037 nan 8.280 nan 0.000 0.523 57 A N 0.872 123.599 122.820 -0.156 0.000 1.898 57 A HA -0.058 4.263 4.320 0.001 0.000 0.216 57 A C -0.228 177.323 177.584 -0.057 0.000 1.181 57 A CA 1.122 52.972 52.037 -0.312 0.000 0.620 57 A CB -1.486 17.054 19.000 -0.767 0.000 0.819 57 A HN 0.221 nan 8.150 nan 0.000 0.442 58 P HA -0.186 nan 4.420 nan 0.000 0.214 58 P C 0.975 178.311 177.300 0.059 0.000 1.163 58 P CA 1.701 64.814 63.100 0.022 0.000 0.889 58 P CB -0.071 31.632 31.700 0.005 0.000 0.790 59 D N -0.651 119.788 120.400 0.066 0.000 2.116 59 D HA -0.165 4.476 4.640 0.001 0.000 0.193 59 D C 1.987 178.343 176.300 0.095 0.000 0.998 59 D CA 2.066 56.116 54.000 0.084 0.000 0.836 59 D CB -0.584 40.277 40.800 0.103 0.000 0.951 59 D HN 0.113 nan 8.370 nan 0.000 0.449 60 S N -0.601 115.161 115.700 0.103 0.000 2.402 60 S HA -0.112 4.359 4.470 0.001 0.000 0.229 60 S C 2.324 177.026 174.600 0.171 0.000 1.021 60 S CA 0.784 59.061 58.200 0.128 0.000 0.974 60 S CB -0.695 62.586 63.200 0.135 0.000 0.800 60 S HN 0.382 nan 8.310 nan 0.000 0.484 61 I N 1.811 122.497 120.570 0.193 0.000 2.286 61 I HA -0.142 4.029 4.170 0.001 0.000 0.248 61 I C 2.998 179.232 176.117 0.196 0.000 1.115 61 I CA 1.197 62.626 61.300 0.215 0.000 1.392 61 I CB -0.268 37.859 38.000 0.211 0.000 1.065 61 I HN 0.257 nan 8.210 nan 0.000 0.418 62 R N 0.501 121.086 120.500 0.143 0.000 2.081 62 R HA -0.102 4.239 4.340 0.001 0.000 0.235 62 R C 2.425 178.819 176.300 0.157 0.000 1.131 62 R CA 1.446 57.621 56.100 0.125 0.000 0.960 62 R CB -0.795 29.550 30.300 0.075 0.000 0.856 62 R HN 0.452 nan 8.270 nan 0.000 0.436 63 G N 0.895 109.775 108.800 0.133 0.000 2.402 63 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 63 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 63 G C 1.569 176.546 174.900 0.128 0.000 1.162 63 G CA 0.724 45.895 45.100 0.118 0.000 0.777 63 G HN 0.401 nan 8.290 nan 0.000 0.539 64 A N -0.188 122.716 122.820 0.141 0.000 1.930 64 A HA -0.006 4.315 4.320 0.001 0.000 0.217 64 A C 2.152 179.804 177.584 0.112 0.000 1.175 64 A CA 1.473 53.579 52.037 0.114 0.000 0.627 64 A CB -0.680 18.388 19.000 0.114 0.000 0.815 64 A HN 0.429 nan 8.150 nan 0.000 0.443 65 Y N 1.073 121.408 120.300 0.059 0.000 2.241 65 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 65 Y C 2.456 178.385 175.900 0.048 0.000 1.166 65 Y CA 1.996 60.128 58.100 0.053 0.000 1.203 65 Y CB -0.190 38.304 38.460 0.057 0.000 0.977 65 Y HN 0.251 nan 8.280 nan 0.000 0.529 66 V N -1.393 118.626 119.914 0.174 0.000 2.568 66 V HA -0.265 3.856 4.120 0.001 0.000 0.253 66 V C 1.913 178.022 176.094 0.026 0.000 1.072 66 V CA 2.292 64.662 62.300 0.115 0.000 1.084 66 V CB -0.895 30.989 31.823 0.101 0.000 0.676 66 V HN 0.428 nan 8.190 nan 0.000 0.469 67 N N -0.088 118.604 118.700 -0.012 0.000 2.446 67 N HA 0.108 4.849 4.740 0.001 0.000 0.179 67 N C 0.527 175.989 175.510 -0.080 0.000 1.054 67 N CA 0.351 53.382 53.050 -0.032 0.000 0.905 67 N CB -0.402 38.075 38.487 -0.017 0.000 0.973 67 N HN 0.645 nan 8.380 nan 0.000 0.448 68 L N 1.077 122.193 121.223 -0.178 0.000 2.436 68 L HA 0.167 4.508 4.340 0.001 0.000 0.265 68 L C 0.746 177.524 176.870 -0.154 0.000 1.168 68 L CA -0.427 54.268 54.840 -0.241 0.000 0.815 68 L CB 0.515 42.259 42.059 -0.525 0.000 1.109 68 L HN 0.142 nan 8.230 nan 0.000 0.462 69 E N 0.817 120.966 120.200 -0.084 0.000 2.349 69 E HA 0.104 4.454 4.350 0.001 0.000 0.265 69 E C 0.703 177.323 176.600 0.033 0.000 1.064 69 E CA -0.126 56.275 56.400 0.002 0.000 0.886 69 E CB 1.335 31.067 29.700 0.054 0.000 1.036 69 E HN 0.517 nan 8.360 nan 0.000 0.413 70 S N 0.846 116.608 115.700 0.103 0.000 2.423 70 S HA -0.146 4.325 4.470 0.001 0.000 0.231 70 S C 0.531 175.247 174.600 0.194 0.000 1.014 70 S CA 0.778 59.070 58.200 0.153 0.000 0.965 70 S CB -0.126 63.164 63.200 0.150 0.000 0.785 70 S HN 0.481 nan 8.310 nan 0.000 0.495 71 Y N 2.582 122.921 120.300 0.065 0.000 2.353 71 Y HA 0.431 4.982 4.550 0.001 0.000 0.340 71 Y C -0.179 175.782 175.900 0.102 0.000 0.972 71 Y CA -1.253 56.898 58.100 0.084 0.000 1.157 71 Y CB 0.613 39.123 38.460 0.083 0.000 1.157 71 Y HN -0.091 nan 8.280 nan 0.000 0.495 72 E N 5.454 125.478 120.200 -0.294 0.000 2.166 72 E HA 0.004 4.355 4.350 0.001 0.000 0.279 72 E C 0.006 176.275 176.600 -0.551 0.000 1.095 72 E CA 0.099 56.347 56.400 -0.254 0.000 0.888 72 E CB 0.188 29.864 29.700 -0.040 0.000 1.041 72 E HN 0.821 nan 8.360 nan 0.000 0.414 73 Y N 3.396 123.427 120.300 -0.448 0.000 2.165 73 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 73 Y C 1.698 177.423 175.900 -0.290 0.000 1.155 73 Y CA 1.770 59.666 58.100 -0.341 0.000 1.164 73 Y CB 0.294 38.708 38.460 -0.077 0.000 0.978 73 Y HN 0.518 nan 8.280 nan 0.000 0.513 74 S N -0.768 114.699 115.700 -0.388 0.000 2.603 74 S HA -0.048 4.423 4.470 0.001 0.000 0.229 74 S C -0.303 173.764 174.600 -0.888 0.000 0.972 74 S CA 0.616 58.408 58.200 -0.681 0.000 0.935 74 S CB -0.302 62.463 63.200 -0.724 0.000 0.769 74 S HN 0.600 nan 8.310 nan 0.000 0.536 75 Y N -1.036 119.114 120.300 -0.249 0.000 2.791 75 Y HA 0.327 4.878 4.550 0.001 0.000 0.263 75 Y C 1.449 177.256 175.900 -0.156 0.000 1.089 75 Y CA -0.480 57.515 58.100 -0.175 0.000 1.253 75 Y CB -0.098 38.279 38.460 -0.137 0.000 1.360 75 Y HN 0.139 nan 8.280 nan 0.000 0.569 76 G N 1.365 110.100 108.800 -0.109 0.000 2.269 76 G HA2 -0.301 3.660 3.960 0.001 0.000 0.277 76 G HA3 -0.301 3.660 3.960 0.001 0.000 0.277 76 G C 0.011 175.012 174.900 0.169 0.000 1.008 76 G CA 0.556 45.706 45.100 0.084 0.000 0.774 76 G HN 0.211 nan 8.290 nan 0.000 0.511 77 I N 0.568 121.140 120.570 0.004 0.000 2.353 77 I HA 0.317 4.488 4.170 0.001 0.000 0.293 77 I C -0.112 176.073 176.117 0.113 0.000 0.992 77 I CA -1.325 60.018 61.300 0.071 0.000 1.268 77 I CB 1.505 39.520 38.000 0.024 0.000 1.387 77 I HN 0.077 nan 8.210 nan 0.000 0.478 78 D N 5.997 126.526 120.400 0.216 0.000 2.359 78 D HA 0.272 4.913 4.640 0.001 0.000 0.230 78 D C 0.858 177.247 176.300 0.149 0.000 1.118 78 D CA -0.303 53.843 54.000 0.243 0.000 0.844 78 D CB 1.010 41.956 40.800 0.244 0.000 1.059 78 D HN 0.370 nan 8.370 nan 0.000 0.493 79 L N 3.373 124.677 121.223 0.134 0.000 2.201 79 L HA -0.030 4.311 4.340 0.001 0.000 0.212 79 L C 2.279 179.222 176.870 0.122 0.000 1.105 79 L CA 0.493 55.401 54.840 0.113 0.000 0.775 79 L CB -0.190 41.947 42.059 0.130 0.000 0.913 79 L HN 0.519 nan 8.230 nan 0.000 0.440 80 L N -0.194 121.107 121.223 0.129 0.000 2.549 80 L HA -0.114 4.227 4.340 0.001 0.000 0.230 80 L C 1.422 178.349 176.870 0.095 0.000 1.162 80 L CA 0.592 55.498 54.840 0.110 0.000 0.834 80 L CB -0.192 41.931 42.059 0.105 0.000 0.947 80 L HN 0.289 nan 8.230 nan 0.000 0.452 81 A N -2.390 120.491 122.820 0.101 0.000 2.610 81 A HA 0.284 4.605 4.320 0.001 0.000 0.290 81 A C 1.118 178.764 177.584 0.103 0.000 1.001 81 A CA -0.199 51.893 52.037 0.090 0.000 1.004 81 A CB 0.318 19.368 19.000 0.083 0.000 1.220 81 A HN 0.102 nan 8.150 nan 0.000 0.507 82 S N 0.097 115.870 115.700 0.122 0.000 2.540 82 S HA 0.452 4.923 4.470 0.001 0.000 0.218 82 S C 1.146 175.889 174.600 0.237 0.000 0.977 82 S CA 0.507 58.811 58.200 0.173 0.000 0.918 82 S CB 0.062 63.345 63.200 0.139 0.000 0.806 82 S HN 1.785 nan 8.310 nan 0.000 0.496 86 D N 1.886 122.343 120.400 0.094 0.000 2.505 86 D HA 0.558 5.199 4.640 0.001 0.000 0.250 86 D C 0.323 176.683 176.300 0.099 0.000 1.164 86 D CA -0.335 53.717 54.000 0.086 0.000 0.870 86 D CB 1.130 41.948 40.800 0.030 0.000 1.160 86 D HN 0.353 nan 8.370 nan 0.000 0.549 87 L N 2.555 123.858 121.223 0.132 0.000 2.585 87 L HA 0.413 4.754 4.340 0.001 0.000 0.226 87 L C 1.475 178.401 176.870 0.093 0.000 1.113 87 L CA 0.194 55.100 54.840 0.110 0.000 0.876 87 L CB -0.506 41.622 42.059 0.115 0.000 1.072 87 L HN 0.653 nan 8.230 nan 0.000 0.468 88 G N 0.640 109.499 108.800 0.099 0.000 2.527 88 G HA2 -0.206 3.755 3.960 0.001 0.000 0.227 88 G HA3 -0.206 3.755 3.960 0.001 0.000 0.227 88 G C -1.049 173.910 174.900 0.099 0.000 1.291 88 G CA -0.340 44.809 45.100 0.081 0.000 0.904 88 G HN 0.182 nan 8.290 nan 0.000 0.577 92 E N 1.073 121.312 120.200 0.065 0.000 2.437 92 E HA 0.232 4.583 4.350 0.001 0.000 0.263 92 E C -0.475 176.192 176.600 0.112 0.000 1.030 92 E CA 0.424 56.871 56.400 0.078 0.000 0.934 92 E CB 1.135 30.855 29.700 0.033 0.000 0.943 92 E HN 0.250 nan 8.360 nan 0.000 0.444 93 S N 1.492 117.298 115.700 0.178 0.000 2.579 93 S HA 0.186 4.657 4.470 0.001 0.000 0.272 93 S C -0.064 174.701 174.600 0.275 0.000 1.141 93 S CA -0.710 57.600 58.200 0.183 0.000 0.843 93 S CB 1.679 65.016 63.200 0.228 0.000 1.122 93 S HN 0.548 nan 8.310 nan 0.000 0.468 94 E N 0.503 120.820 120.200 0.195 0.000 2.472 94 E HA 0.097 4.448 4.350 0.001 0.000 0.196 94 E C -0.773 175.988 176.600 0.268 0.000 1.033 94 E CA 0.016 56.571 56.400 0.258 0.000 0.886 94 E CB 0.279 30.048 29.700 0.116 0.000 0.944 94 E HN 0.555 nan 8.360 nan 0.000 0.492 95 D N 0.657 121.130 120.400 0.122 0.000 2.339 95 D HA 0.024 4.665 4.640 0.001 0.000 0.241 95 D C 1.183 177.368 176.300 -0.190 0.000 1.183 95 D CA -0.170 53.844 54.000 0.022 0.000 0.859 95 D CB 1.507 42.319 40.800 0.020 0.000 1.067 95 D HN -0.222 nan 8.370 nan 0.000 0.484 96 V N 4.051 123.827 119.914 -0.230 0.000 2.233 96 V HA -0.249 3.872 4.120 0.001 0.000 0.247 96 V C 2.168 178.033 176.094 -0.381 0.000 1.050 96 V CA 1.589 63.620 62.300 -0.450 0.000 1.010 96 V CB -0.788 30.975 31.823 -0.100 0.000 0.637 96 V HN 0.542 nan 8.190 nan 0.000 0.444 97 E N -0.563 119.497 120.200 -0.234 0.000 2.049 97 E HA -0.290 4.061 4.350 0.001 0.000 0.198 97 E C 2.108 178.574 176.600 -0.224 0.000 1.007 97 E CA 2.158 58.389 56.400 -0.281 0.000 0.809 97 E CB -0.424 29.203 29.700 -0.121 0.000 0.749 97 E HN 0.747 nan 8.360 nan 0.000 0.450 98 Y N 0.729 120.889 120.300 -0.233 0.000 2.181 98 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 98 Y C 2.066 177.833 175.900 -0.222 0.000 1.146 98 Y CA 1.208 59.193 58.100 -0.192 0.000 1.164 98 Y CB -0.380 37.994 38.460 -0.144 0.000 0.982 98 Y HN -0.142 nan 8.280 nan 0.000 0.515 99 V N 0.698 120.361 119.914 -0.417 0.000 2.295 99 V HA -0.343 3.777 4.120 0.001 0.000 0.246 99 V C 2.459 178.301 176.094 -0.420 0.000 1.049 99 V CA 2.275 64.282 62.300 -0.487 0.000 1.024 99 V CB -0.665 30.792 31.823 -0.611 0.000 0.648 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 I N 0.056 120.384 120.570 -0.402 0.000 2.179 100 I HA -0.245 3.925 4.170 0.001 0.000 0.242 100 I C 2.310 178.249 176.117 -0.296 0.000 1.088 100 I CA 1.661 62.761 61.300 -0.333 0.000 1.357 100 I CB -0.572 37.170 38.000 -0.429 0.000 1.051 100 I HN 0.337 nan 8.210 nan 0.000 0.409 101 D N 0.573 120.781 120.400 -0.320 0.000 2.116 101 D HA -0.174 4.467 4.640 0.001 0.000 0.193 101 D C 2.192 178.328 176.300 -0.273 0.000 0.998 101 D CA 1.862 55.705 54.000 -0.262 0.000 0.836 101 D CB -0.598 40.068 40.800 -0.223 0.000 0.951 101 D HN 0.294 nan 8.370 nan 0.000 0.449 102 T N 0.483 114.804 114.554 -0.388 0.000 2.777 102 T HA -0.081 4.270 4.350 0.001 0.000 0.266 102 T C 2.280 176.837 174.700 -0.240 0.000 1.040 102 T CA 0.717 62.607 62.100 -0.351 0.000 1.141 102 T CB -0.382 68.205 68.868 -0.467 0.000 0.868 102 T HN -0.022 nan 8.240 nan 0.000 0.444 103 V N 1.501 121.293 119.914 -0.204 0.000 2.295 103 V HA -0.198 3.923 4.120 0.001 0.000 0.246 103 V C 2.585 178.616 176.094 -0.105 0.000 1.049 103 V CA 1.888 64.125 62.300 -0.105 0.000 1.024 103 V CB -0.611 31.183 31.823 -0.048 0.000 0.648 103 V HN 0.550 nan 8.190 nan 0.000 0.447 104 E N 0.242 120.365 120.200 -0.130 0.000 2.114 104 E HA -0.264 4.087 4.350 0.001 0.000 0.199 104 E C 2.253 178.788 176.600 -0.108 0.000 1.008 104 E CA 2.013 58.344 56.400 -0.114 0.000 0.810 104 E CB -0.076 29.550 29.700 -0.123 0.000 0.739 104 E HN 0.680 nan 8.360 nan 0.000 0.456 105 S N 0.192 115.813 115.700 -0.131 0.000 2.357 105 S HA -0.139 4.332 4.470 0.001 0.000 0.221 105 S C 2.241 176.758 174.600 -0.138 0.000 1.031 105 S CA 1.326 59.450 58.200 -0.125 0.000 0.982 105 S CB -0.411 62.706 63.200 -0.138 0.000 0.853 105 S HN 0.390 nan 8.310 nan 0.000 0.458 106 V N 0.690 120.492 119.914 -0.186 0.000 2.343 106 V HA -0.088 4.033 4.120 0.001 0.000 0.247 106 V C 2.159 178.143 176.094 -0.182 0.000 1.051 106 V CA 1.308 63.451 62.300 -0.262 0.000 1.036 106 V CB -1.374 30.166 31.823 -0.472 0.000 0.654 106 V HN 0.327 nan 8.190 nan 0.000 0.451 107 V N 0.707 120.561 119.914 -0.100 0.000 2.261 107 V HA -0.240 3.881 4.120 0.001 0.000 0.246 107 V C 2.893 178.986 176.094 -0.003 0.000 1.047 107 V CA 2.529 64.830 62.300 0.003 0.000 1.015 107 V CB -0.960 30.878 31.823 0.026 0.000 0.642 107 V HN 0.592 nan 8.190 nan 0.000 0.446 108 S N -0.010 115.669 115.700 -0.034 0.000 2.359 108 S HA -0.281 4.190 4.470 0.001 0.000 0.223 108 S C 2.207 176.800 174.600 -0.012 0.000 1.039 108 S CA 1.768 59.953 58.200 -0.026 0.000 1.042 108 S CB -0.622 62.553 63.200 -0.042 0.000 0.915 108 S HN 0.672 nan 8.310 nan 0.000 0.439 109 A N 1.063 123.866 122.820 -0.030 0.000 1.908 109 A HA 0.023 4.343 4.320 0.001 0.000 0.218 109 A C 1.395 179.009 177.584 0.050 0.000 1.181 109 A CA 1.066 53.096 52.037 -0.013 0.000 0.627 109 A CB -0.715 18.247 19.000 -0.063 0.000 0.818 109 A HN 0.322 nan 8.150 nan 0.000 0.445 113 D N 2.402 122.822 120.400 0.034 0.000 2.338 113 D HA 0.337 4.977 4.640 0.001 0.000 0.239 113 D C 1.316 177.596 176.300 -0.034 0.000 1.095 113 D CA 1.097 55.107 54.000 0.016 0.000 0.888 113 D CB -0.461 40.377 40.800 0.065 0.000 0.899 113 D HN 0.648 nan 8.370 nan 0.000 0.525 114 G N 0.768 109.552 108.800 -0.026 0.000 2.225 114 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 114 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 114 G C 0.245 175.089 174.900 -0.094 0.000 1.024 114 G CA 0.354 45.423 45.100 -0.053 0.000 0.784 114 G HN 0.339 nan 8.290 nan 0.000 0.507 115 K N -0.954 119.401 120.400 -0.075 0.000 2.221 115 K HA 0.763 5.084 4.320 0.001 0.000 0.243 115 K C 0.227 176.815 176.600 -0.020 0.000 0.968 115 K CA -0.978 55.244 56.287 -0.108 0.000 0.846 115 K CB 1.709 34.123 32.500 -0.144 0.000 1.141 115 K HN 0.141 nan 8.250 nan 0.000 0.434 116 I N 3.439 123.998 120.570 -0.019 0.000 2.339 116 I HA 0.261 4.432 4.170 0.001 0.000 0.290 116 I C -2.276 173.994 176.117 0.256 0.000 0.994 116 I CA -2.436 58.950 61.300 0.143 0.000 1.191 116 I CB 1.633 39.756 38.000 0.205 0.000 1.343 116 I HN 0.242 nan 8.210 nan 0.000 0.458 117 P HA 0.364 nan 4.420 nan 0.000 0.286 117 P C -0.448 176.995 177.300 0.237 0.000 1.321 117 P CA 0.011 63.338 63.100 0.379 0.000 0.790 117 P CB 0.539 32.513 31.700 0.456 0.000 0.897 121 G N 0.719 109.464 108.800 -0.091 0.000 2.938 121 G HA2 0.752 4.713 3.960 0.001 0.000 0.258 121 G HA3 0.752 4.713 3.960 0.001 0.000 0.258 121 G C 0.317 175.190 174.900 -0.045 0.000 1.356 121 G CA 0.221 45.300 45.100 -0.037 0.000 1.052 121 G HN 0.601 nan 8.290 nan 0.000 0.550 122 G N -1.137 107.647 108.800 -0.026 0.000 2.543 122 G HA2 0.313 4.274 3.960 0.001 0.000 0.221 122 G HA3 0.313 4.274 3.960 0.001 0.000 0.221 122 G C 0.342 175.249 174.900 0.011 0.000 1.902 122 G CA -0.082 44.975 45.100 -0.071 0.000 0.838 122 G HN 0.561 nan 8.290 nan 0.000 0.650 123 E N -0.667 119.566 120.200 0.056 0.000 2.391 123 E HA 0.176 4.526 4.350 0.001 0.000 0.255 123 E C 0.811 177.572 176.600 0.268 0.000 1.187 123 E CA -0.280 56.214 56.400 0.157 0.000 0.941 123 E CB 0.996 30.777 29.700 0.135 0.000 1.010 123 E HN 0.501 nan 8.360 nan 0.000 0.458 124 H N 0.080 119.272 119.070 0.204 0.000 2.529 124 H HA -0.065 4.492 4.556 0.001 0.000 0.277 124 H C 1.962 177.401 175.328 0.184 0.000 0.999 124 H CA 0.761 56.912 56.048 0.170 0.000 1.256 124 H CB 0.431 30.285 29.762 0.154 0.000 1.402 124 H HN 0.472 nan 8.280 nan 0.000 0.566 125 S N 0.918 116.805 115.700 0.311 0.000 2.469 125 S HA -0.143 4.327 4.470 0.001 0.000 0.238 125 S C 2.055 176.730 174.600 0.124 0.000 0.998 125 S CA 0.974 59.303 58.200 0.214 0.000 0.957 125 S CB -0.811 62.563 63.200 0.290 0.000 0.764 125 S HN 0.643 nan 8.310 nan 0.000 0.514 126 I N -0.565 120.092 120.570 0.144 0.000 2.676 126 I HA -0.024 4.147 4.170 0.001 0.000 0.259 126 I C 1.907 178.058 176.117 0.056 0.000 1.194 126 I CA 1.219 62.562 61.300 0.071 0.000 1.473 126 I CB -1.162 36.903 38.000 0.108 0.000 1.096 126 I HN 0.091 nan 8.210 nan 0.000 0.443 127 T N 1.383 115.991 114.554 0.091 0.000 2.915 127 T HA -0.048 4.303 4.350 0.001 0.000 0.269 127 T C 2.054 176.747 174.700 -0.011 0.000 1.071 127 T CA 1.366 63.516 62.100 0.084 0.000 1.132 127 T CB -0.253 68.705 68.868 0.151 0.000 0.878 127 T HN 0.270 nan 8.240 nan 0.000 0.479 128 V N 1.646 121.553 119.914 -0.011 0.000 2.252 128 V HA -0.191 3.930 4.120 0.001 0.000 0.249 128 V C 2.874 178.932 176.094 -0.061 0.000 1.056 128 V CA 2.128 64.421 62.300 -0.012 0.000 1.022 128 V CB -1.416 30.436 31.823 0.047 0.000 0.641 128 V HN 0.575 nan 8.190 nan 0.000 0.445 129 G N -0.487 108.260 108.800 -0.088 0.000 2.469 129 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 129 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 129 G C 1.751 176.582 174.900 -0.115 0.000 1.150 129 G CA 1.217 46.251 45.100 -0.110 0.000 0.763 129 G HN 0.655 nan 8.290 nan 0.000 0.561 130 A N -0.012 122.726 122.820 -0.137 0.000 1.933 130 A HA 0.096 4.417 4.320 0.001 0.000 0.218 130 A C 2.588 179.972 177.584 -0.333 0.000 1.175 130 A CA 1.798 53.672 52.037 -0.273 0.000 0.628 130 A CB -0.509 18.216 19.000 -0.458 0.000 0.814 130 A HN 0.287 nan 8.150 nan 0.000 0.444 131 V N -0.110 119.656 119.914 -0.246 0.000 2.427 131 V HA -0.248 3.873 4.120 0.001 0.000 0.248 131 V C 2.556 178.585 176.094 -0.108 0.000 1.051 131 V CA 2.100 64.298 62.300 -0.171 0.000 1.048 131 V CB -0.837 30.936 31.823 -0.084 0.000 0.666 131 V HN 0.518 nan 8.190 nan 0.000 0.456 132 R N 0.423 120.870 120.500 -0.090 0.000 2.105 132 R HA -0.069 4.272 4.340 0.001 0.000 0.239 132 R C 1.895 178.156 176.300 -0.065 0.000 1.135 132 R CA 1.433 57.496 56.100 -0.062 0.000 0.967 132 R CB -0.407 29.856 30.300 -0.061 0.000 0.861 132 R HN 0.504 nan 8.270 nan 0.000 0.442 133 A N 0.765 123.533 122.820 -0.087 0.000 2.359 133 A HA 0.202 4.523 4.320 0.001 0.000 0.240 133 A C 0.166 177.712 177.584 -0.063 0.000 1.306 133 A CA -0.054 51.941 52.037 -0.070 0.000 0.898 133 A CB -0.056 18.900 19.000 -0.072 0.000 0.956 133 A HN 0.076 nan 8.150 nan 0.000 0.497 134 L N 0.904 122.089 121.223 -0.063 0.000 2.296 134 L HA 0.393 4.733 4.340 0.001 0.000 0.286 134 L C -2.314 174.545 176.870 -0.019 0.000 1.023 134 L CA -2.080 52.734 54.840 -0.044 0.000 0.812 134 L CB 1.546 43.569 42.059 -0.059 0.000 1.223 134 L HN 0.081 nan 8.230 nan 0.000 0.421 135 P HA 0.117 nan 4.420 nan 0.000 0.269 135 P C 0.213 177.514 177.300 0.002 0.000 1.209 135 P CA -0.389 62.711 63.100 -0.000 0.000 0.776 135 P CB 0.660 32.364 31.700 0.006 0.000 0.876 136 K N 1.227 121.628 120.400 0.001 0.000 2.362 136 K HA -0.164 4.156 4.320 0.001 0.000 0.202 136 K C 0.869 177.472 176.600 0.004 0.000 1.045 136 K CA 1.494 57.783 56.287 0.002 0.000 0.936 136 K CB -0.170 32.331 32.500 0.002 0.000 0.747 136 K HN 0.613 nan 8.250 nan 0.000 0.467 137 D N -0.496 119.907 120.400 0.006 0.000 2.402 137 D HA 0.002 4.643 4.640 0.001 0.000 0.216 137 D C -0.300 176.006 176.300 0.010 0.000 1.128 137 D CA -0.110 53.894 54.000 0.007 0.000 0.833 137 D CB 0.251 41.055 40.800 0.006 0.000 0.971 137 D HN -0.212 nan 8.370 nan 0.000 0.503 138 V N 1.450 121.374 119.914 0.017 0.000 2.384 138 V HA 0.258 4.378 4.120 0.001 0.000 0.287 138 V C -0.266 175.848 176.094 0.034 0.000 1.020 138 V CA -0.789 61.529 62.300 0.031 0.000 0.850 138 V CB 1.661 33.514 31.823 0.050 0.000 0.987 138 V HN -0.025 nan 8.190 nan 0.000 0.436 139 D N 2.907 123.328 120.400 0.035 0.000 2.294 139 D HA 0.480 5.121 4.640 0.001 0.000 0.250 139 D C -0.408 175.937 176.300 0.074 0.000 1.058 139 D CA -0.366 53.655 54.000 0.036 0.000 0.950 139 D CB 2.039 42.848 40.800 0.016 0.000 1.158 139 D HN 0.324 nan 8.370 nan 0.000 0.453 140 L N 1.438 122.702 121.223 0.069 0.000 2.275 140 L HA 0.368 4.708 4.340 0.001 0.000 0.288 140 L C -1.139 175.784 176.870 0.088 0.000 1.046 140 L CA -0.500 54.410 54.840 0.117 0.000 0.805 140 L CB 1.363 43.481 42.059 0.098 0.000 1.193 140 L HN 0.087 nan 8.230 nan 0.000 0.426 141 V N 6.910 126.895 119.914 0.117 0.000 2.378 141 V HA 0.498 4.619 4.120 0.001 0.000 0.288 141 V C -0.034 176.126 176.094 0.109 0.000 1.016 141 V CA -0.450 61.901 62.300 0.086 0.000 0.840 141 V CB 1.312 33.177 31.823 0.070 0.000 0.994 141 V HN 0.588 nan 8.190 nan 0.000 0.431 142 I N 4.772 125.402 120.570 0.100 0.000 2.433 142 I HA 0.517 4.688 4.170 0.001 0.000 0.292 142 I C -0.496 175.680 176.117 0.098 0.000 1.001 142 I CA -1.025 60.356 61.300 0.134 0.000 1.119 142 I CB 2.160 40.270 38.000 0.184 0.000 1.289 142 I HN 0.233 nan 8.210 nan 0.000 0.438 143 V N 4.655 124.616 119.914 0.079 0.000 2.407 143 V HA 0.488 4.609 4.120 0.001 0.000 0.278 143 V C -0.476 175.643 176.094 0.041 0.000 1.037 143 V CA 0.046 62.373 62.300 0.044 0.000 0.900 143 V CB 1.387 33.224 31.823 0.023 0.000 0.983 143 V HN 0.746 nan 8.190 nan 0.000 0.459 144 D N 2.990 123.419 120.400 0.048 0.000 2.706 144 D HA 0.456 5.097 4.640 0.001 0.000 0.227 144 D C 0.291 176.599 176.300 0.014 0.000 1.233 144 D CA 0.035 54.075 54.000 0.067 0.000 0.768 144 D CB 2.216 43.124 40.800 0.179 0.000 1.490 144 D HN 0.455 nan 8.370 nan 0.000 0.458 145 A N 1.861 124.648 122.820 -0.054 0.000 2.072 145 A HA 0.124 4.444 4.320 0.001 0.000 0.216 145 A C 0.265 177.605 177.584 -0.407 0.000 1.156 145 A CA 1.073 52.940 52.037 -0.283 0.000 0.701 145 A CB -0.373 18.361 19.000 -0.444 0.000 0.816 145 A HN 0.579 nan 8.150 nan 0.000 0.458 146 H N -1.765 117.309 119.070 0.007 0.000 2.621 146 H HA 0.455 5.011 4.556 0.001 0.000 0.360 146 H C 1.142 176.502 175.328 0.054 0.000 1.163 146 H CA -0.138 55.912 56.048 0.003 0.000 1.194 146 H CB 1.423 31.169 29.762 -0.026 0.000 1.649 146 H HN 0.117 nan 8.280 nan 0.000 0.532 147 S N -0.216 115.566 115.700 0.136 0.000 2.453 147 S HA -0.115 4.356 4.470 0.001 0.000 0.231 147 S C 0.120 174.899 174.600 0.298 0.000 1.005 147 S CA 0.602 58.853 58.200 0.084 0.000 0.949 147 S CB -0.248 62.844 63.200 -0.180 0.000 0.774 147 S HN 0.762 nan 8.310 nan 0.000 0.510 148 D N 0.071 120.610 120.400 0.232 0.000 2.689 148 D HA -0.169 4.472 4.640 0.001 0.000 0.237 148 D C -0.397 176.067 176.300 0.274 0.000 1.148 148 D CA 0.491 54.599 54.000 0.181 0.000 0.656 148 D CB -1.627 39.276 40.800 0.173 0.000 1.050 148 D HN 0.520 nan 8.370 nan 0.000 0.426 149 F N 0.063 120.083 119.950 0.117 0.000 2.683 149 F HA 0.221 4.748 4.527 0.001 0.000 0.306 149 F C 1.096 176.961 175.800 0.110 0.000 1.102 149 F CA -0.389 57.714 58.000 0.171 0.000 1.244 149 F CB 0.375 39.572 39.000 0.328 0.000 1.029 149 F HN -0.228 nan 8.300 nan 0.000 0.545 150 R N 0.465 120.963 120.500 -0.004 0.000 2.583 150 R HA -0.031 4.310 4.340 0.001 0.000 0.274 150 R C 1.892 178.095 176.300 -0.162 0.000 0.998 150 R CA 0.716 56.773 56.100 -0.072 0.000 1.081 150 R CB 0.792 31.064 30.300 -0.045 0.000 0.940 150 R HN 0.369 nan 8.270 nan 0.000 0.413 151 S N 1.219 116.824 115.700 -0.159 0.000 2.400 151 S HA -0.116 4.355 4.470 0.001 0.000 0.232 151 S C 0.737 175.278 174.600 -0.098 0.000 1.025 151 S CA 1.204 59.310 58.200 -0.156 0.000 0.993 151 S CB 0.162 63.297 63.200 -0.108 0.000 0.808 151 S HN 0.517 nan 8.310 nan 0.000 0.478 152 S N -1.508 114.177 115.700 -0.025 0.000 2.578 152 S HA 0.567 5.038 4.470 0.001 0.000 0.285 152 S C -1.891 172.806 174.600 0.161 0.000 1.126 152 S CA -0.793 57.424 58.200 0.029 0.000 0.878 152 S CB 1.090 64.289 63.200 -0.001 0.000 1.091 152 S HN 0.459 nan 8.310 nan 0.000 0.450 156 N N 0.302 119.009 118.700 0.012 0.000 2.554 156 N HA 0.187 4.928 4.740 0.001 0.000 0.271 156 N C 0.628 176.152 175.510 0.023 0.000 1.081 156 N CA -0.512 52.561 53.050 0.037 0.000 0.994 156 N CB 1.600 40.134 38.487 0.078 0.000 1.641 156 N HN 0.079 nan 8.380 nan 0.000 0.511 157 K N 1.745 122.104 120.400 -0.068 0.000 2.426 157 K HA 0.070 4.391 4.320 0.001 0.000 0.193 157 K C 0.098 176.493 176.600 -0.342 0.000 1.028 157 K CA 0.741 56.896 56.287 -0.220 0.000 1.047 157 K CB 0.553 32.850 32.500 -0.337 0.000 0.821 157 K HN 0.453 nan 8.250 nan 0.000 0.513 158 Y N 1.152 121.480 120.300 0.046 0.000 2.607 158 Y HA 0.161 4.712 4.550 0.002 0.000 0.266 158 Y C 0.286 176.251 175.900 0.109 0.000 1.178 158 Y CA -1.411 56.721 58.100 0.053 0.000 1.226 158 Y CB -0.473 37.997 38.460 0.017 0.000 1.144 158 Y HN 0.027 nan 8.280 nan 0.000 0.528 159 N N 0.963 119.802 118.700 0.232 0.000 2.395 159 N HA -0.128 4.612 4.740 0.001 0.000 0.246 159 N C 1.539 177.263 175.510 0.356 0.000 1.246 159 N CA 0.307 53.534 53.050 0.295 0.000 0.879 159 N CB 0.460 39.149 38.487 0.336 0.000 1.098 159 N HN 0.279 nan 8.380 nan 0.000 0.444 160 H N 1.983 121.165 119.070 0.187 0.000 2.521 160 H HA 0.007 4.564 4.556 0.001 0.000 0.286 160 H C 1.152 176.543 175.328 0.104 0.000 1.034 160 H CA 1.233 57.372 56.048 0.153 0.000 1.278 160 H CB -0.776 29.089 29.762 0.172 0.000 1.386 160 H HN 0.502 nan 8.280 nan 0.000 0.567 161 A N 0.158 123.050 122.820 0.120 0.000 2.239 161 A HA 0.093 4.414 4.320 0.001 0.000 0.209 161 A C 1.733 179.316 177.584 -0.002 0.000 1.171 161 A CA 0.693 52.677 52.037 -0.089 0.000 0.768 161 A CB -0.775 18.088 19.000 -0.228 0.000 0.790 161 A HN 0.577 nan 8.150 nan 0.000 0.478 162 C N -2.852 116.485 119.300 0.063 0.000 3.559 162 C HA 0.143 4.604 4.460 0.001 0.000 0.314 162 C C 2.277 177.285 174.990 0.030 0.000 1.419 162 C CA 0.215 59.249 59.018 0.026 0.000 1.775 162 C CB -0.605 27.138 27.740 0.005 0.000 2.430 162 C HN 0.513 nan 8.230 nan 0.000 0.686 163 V N 1.864 121.799 119.914 0.035 0.000 2.527 163 V HA -0.256 3.864 4.120 0.001 0.000 0.255 163 V C 2.016 178.116 176.094 0.010 0.000 1.081 163 V CA 3.042 65.329 62.300 -0.022 0.000 1.092 163 V CB -0.472 31.212 31.823 -0.232 0.000 0.673 163 V HN 0.659 nan 8.190 nan 0.000 0.470 164 T N -0.286 114.331 114.554 0.105 0.000 2.894 164 T HA -0.013 4.338 4.350 0.001 0.000 0.258 164 T C 1.912 176.760 174.700 0.247 0.000 1.043 164 T CA 1.120 63.350 62.100 0.218 0.000 1.141 164 T CB -0.239 68.865 68.868 0.393 0.000 0.873 164 T HN 0.433 nan 8.240 nan 0.000 0.449 165 R N 1.800 122.371 120.500 0.118 0.000 2.094 165 R HA -0.028 4.312 4.340 0.001 0.000 0.239 165 R C 2.386 178.656 176.300 -0.049 0.000 1.137 165 R CA 1.532 57.535 56.100 -0.162 0.000 0.943 165 R CB -0.374 29.678 30.300 -0.413 0.000 0.850 165 R HN 0.097 nan 8.270 nan 0.000 0.433 166 R N 0.081 120.558 120.500 -0.038 0.000 2.105 166 R HA -0.053 4.288 4.340 0.001 0.000 0.239 166 R C 2.123 178.441 176.300 0.031 0.000 1.135 166 R CA 1.537 57.631 56.100 -0.009 0.000 0.967 166 R CB -1.127 29.195 30.300 0.038 0.000 0.861 166 R HN 0.404 nan 8.270 nan 0.000 0.442 167 A N 1.120 123.967 122.820 0.045 0.000 1.902 167 A HA -0.150 4.171 4.320 0.001 0.000 0.217 167 A C 2.254 179.865 177.584 0.046 0.000 1.181 167 A CA 1.205 53.267 52.037 0.041 0.000 0.623 167 A CB -0.552 18.475 19.000 0.044 0.000 0.818 167 A HN 0.231 nan 8.150 nan 0.000 0.443 168 L N 0.212 121.483 121.223 0.080 0.000 1.989 168 L HA -0.199 4.141 4.340 0.001 0.000 0.211 168 L C 1.745 178.645 176.870 0.050 0.000 1.071 168 L CA 2.621 57.513 54.840 0.087 0.000 0.749 168 L CB -0.650 41.524 42.059 0.192 0.000 0.890 168 L HN 0.353 nan 8.230 nan 0.000 0.431 169 D N -0.394 120.025 120.400 0.032 0.000 2.158 169 D HA -0.228 4.413 4.640 0.001 0.000 0.197 169 D C 2.258 178.568 176.300 0.016 0.000 0.995 169 D CA 1.752 55.761 54.000 0.014 0.000 0.846 169 D CB -0.252 40.544 40.800 -0.007 0.000 0.941 169 D HN 0.400 nan 8.370 nan 0.000 0.456 170 L N -0.589 120.645 121.223 0.018 0.000 2.240 170 L HA 0.029 4.370 4.340 0.001 0.000 0.211 170 L C 1.999 178.873 176.870 0.007 0.000 1.106 170 L CA 0.528 55.375 54.840 0.012 0.000 0.793 170 L CB 0.106 42.171 42.059 0.009 0.000 0.927 170 L HN 0.026 nan 8.230 nan 0.000 0.446 171 L N -1.884 119.345 121.223 0.011 0.000 2.902 171 L HA 0.394 4.735 4.340 0.001 0.000 0.254 171 L C 0.990 177.863 176.870 0.005 0.000 1.115 171 L CA 0.160 55.004 54.840 0.005 0.000 0.947 171 L CB 0.259 42.320 42.059 0.003 0.000 1.369 171 L HN 0.261 nan 8.230 nan 0.000 0.538 172 G N 1.654 110.462 108.800 0.012 0.000 2.888 172 G HA2 -0.278 3.683 3.960 0.001 0.000 0.441 172 G HA3 -0.278 3.683 3.960 0.001 0.000 0.441 172 G C -0.265 174.634 174.900 -0.001 0.000 1.461 172 G CA -0.388 44.719 45.100 0.011 0.000 0.897 172 G HN 0.263 nan 8.290 nan 0.000 0.547 173 E N 0.337 120.535 120.200 -0.003 0.000 2.481 173 E HA 0.355 4.705 4.350 0.001 0.000 0.263 173 E C 1.450 178.033 176.600 -0.029 0.000 0.992 173 E CA 1.316 57.704 56.400 -0.021 0.000 0.938 173 E CB -0.211 29.481 29.700 -0.014 0.000 0.933 173 E HN 2.371 nan 8.360 nan 0.000 0.453 174 G N 3.801 112.572 108.800 -0.049 0.000 2.182 174 G HA2 -0.267 3.694 3.960 0.001 0.000 0.248 174 G HA3 -0.267 3.694 3.960 0.001 0.000 0.248 174 G C 0.585 175.462 174.900 -0.037 0.000 1.042 174 G CA 0.375 45.448 45.100 -0.044 0.000 0.775 174 G HN 0.595 nan 8.290 nan 0.000 0.501 175 R N -1.324 119.149 120.500 -0.045 0.000 2.568 175 R HA 0.313 4.654 4.340 0.001 0.000 0.254 175 R C 0.515 176.793 176.300 -0.036 0.000 0.925 175 R CA 0.223 56.306 56.100 -0.029 0.000 1.025 175 R CB 0.847 31.138 30.300 -0.015 0.000 1.428 175 R HN 0.465 nan 8.270 nan 0.000 0.573 176 I N 1.326 121.849 120.570 -0.078 0.000 2.418 176 I HA 0.265 4.436 4.170 0.001 0.000 0.287 176 I C -0.567 175.443 176.117 -0.178 0.000 1.008 176 I CA -0.379 60.859 61.300 -0.103 0.000 1.104 176 I CB 2.372 40.302 38.000 -0.116 0.000 1.264 176 I HN -0.251 nan 8.210 nan 0.000 0.438 177 T N 3.648 118.130 114.554 -0.121 0.000 2.824 177 T HA 0.404 4.754 4.350 0.001 0.000 0.282 177 T C -0.548 174.096 174.700 -0.094 0.000 0.993 177 T CA -0.626 61.390 62.100 -0.139 0.000 0.967 177 T CB 1.702 70.536 68.868 -0.057 0.000 0.960 177 T HN 0.466 nan 8.240 nan 0.000 0.441 178 S N 2.783 118.410 115.700 -0.122 0.000 2.605 178 S HA 0.700 5.171 4.470 0.001 0.000 0.308 178 S C -0.708 173.920 174.600 0.046 0.000 1.113 178 S CA -0.678 57.533 58.200 0.018 0.000 1.049 178 S CB 0.178 63.452 63.200 0.123 0.000 1.001 178 S HN 0.558 nan 8.310 nan 0.000 0.480 179 I N 3.342 123.926 120.570 0.023 0.000 2.441 179 I HA 0.607 4.778 4.170 0.001 0.000 0.295 179 I C 1.158 177.253 176.117 -0.035 0.000 0.994 179 I CA -0.304 60.974 61.300 -0.036 0.000 1.144 179 I CB 1.802 39.772 38.000 -0.050 0.000 1.314 179 I HN 0.913 nan 8.210 nan 0.000 0.445 180 G N 4.803 113.551 108.800 -0.086 0.000 2.184 180 G HA2 -0.219 3.741 3.960 0.001 0.000 0.206 180 G HA3 -0.219 3.741 3.960 0.001 0.000 0.206 180 G C 0.125 174.948 174.900 -0.128 0.000 0.995 180 G CA -0.114 44.920 45.100 -0.111 0.000 0.651 180 G HN 0.732 nan 8.290 nan 0.000 0.511 181 I N 0.061 120.591 120.570 -0.066 0.000 2.598 181 I HA 0.595 4.766 4.170 0.001 0.000 0.284 181 I C 1.071 177.134 176.117 -0.089 0.000 1.140 181 I CA 0.503 61.772 61.300 -0.052 0.000 1.420 181 I CB 0.632 38.657 38.000 0.042 0.000 1.387 181 I HN 0.335 nan 8.210 nan 0.000 0.553 182 R N 3.177 123.607 120.500 -0.116 0.000 2.526 182 R HA 0.282 4.623 4.340 0.001 0.000 0.346 182 R C -0.049 176.241 176.300 -0.016 0.000 0.926 182 R CA -0.170 55.908 56.100 -0.036 0.000 1.147 182 R CB -0.074 30.154 30.300 -0.120 0.000 1.629 182 R HN 0.596 nan 8.270 nan 0.000 0.516 183 S N 1.139 116.780 115.700 -0.098 0.000 2.774 183 S HA 0.551 5.022 4.470 0.001 0.000 0.297 183 S C -1.135 173.451 174.600 -0.023 0.000 1.143 183 S CA -0.405 57.752 58.200 -0.072 0.000 1.090 183 S CB 1.516 64.628 63.200 -0.147 0.000 1.019 183 S HN 0.113 nan 8.310 nan 0.000 0.482 184 V N 3.978 123.869 119.914 -0.038 0.000 2.623 184 V HA 0.531 4.652 4.120 0.001 0.000 0.304 184 V C 0.434 176.489 176.094 -0.066 0.000 1.054 184 V CA -0.915 61.355 62.300 -0.050 0.000 0.882 184 V CB 1.710 33.475 31.823 -0.097 0.000 1.002 184 V HN 0.873 nan 8.190 nan 0.000 0.424 185 S N 3.922 119.594 115.700 -0.045 0.000 2.568 185 S HA 0.139 4.610 4.470 0.001 0.000 0.282 185 S C 1.379 175.948 174.600 -0.052 0.000 1.338 185 S CA 0.388 58.559 58.200 -0.047 0.000 1.045 185 S CB 0.699 63.873 63.200 -0.045 0.000 0.873 185 S HN 0.888 nan 8.310 nan 0.000 0.516 186 R N 2.750 123.229 120.500 -0.035 0.000 2.092 186 R HA -0.086 4.255 4.340 0.001 0.000 0.231 186 R C 1.666 177.972 176.300 0.010 0.000 1.119 186 R CA 2.051 58.147 56.100 -0.008 0.000 0.970 186 R CB -0.524 29.776 30.300 -0.000 0.000 0.864 186 R HN 0.833 nan 8.270 nan 0.000 0.440 187 E N 0.798 121.002 120.200 0.007 0.000 2.130 187 E HA -0.230 4.121 4.350 0.001 0.000 0.196 187 E C 1.829 178.449 176.600 0.033 0.000 0.998 187 E CA 2.080 58.491 56.400 0.019 0.000 0.806 187 E CB -0.039 29.675 29.700 0.023 0.000 0.738 187 E HN 0.631 nan 8.360 nan 0.000 0.459 188 E N 0.055 120.276 120.200 0.035 0.000 2.107 188 E HA -0.132 4.219 4.350 0.001 0.000 0.191 188 E C 1.786 178.195 176.600 -0.319 0.000 0.982 188 E CA 0.573 57.043 56.400 0.118 0.000 0.809 188 E CB -0.170 29.673 29.700 0.239 0.000 0.756 188 E HN 0.179 nan 8.360 nan 0.000 0.459 189 F N 2.079 121.642 119.950 -0.644 0.000 2.234 189 F HA -0.101 4.427 4.527 0.001 0.000 0.299 189 F C 1.795 177.334 175.800 -0.435 0.000 1.087 189 F CA 1.382 58.837 58.000 -0.909 0.000 1.340 189 F CB 0.193 38.858 39.000 -0.557 0.000 1.031 189 F HN -0.107 nan 8.300 nan 0.000 0.500 190 E N -0.520 119.546 120.200 -0.223 0.000 2.250 190 E HA -0.094 4.257 4.350 0.001 0.000 0.192 190 E C 0.305 176.855 176.600 -0.083 0.000 0.986 190 E CA 0.219 56.521 56.400 -0.163 0.000 0.849 190 E CB -0.131 29.545 29.700 -0.040 0.000 0.797 190 E HN 0.202 nan 8.360 nan 0.000 0.482 191 D N 0.944 121.349 120.400 0.009 0.000 2.531 191 D HA -0.054 4.587 4.640 0.001 0.000 0.239 191 D C -1.731 174.647 176.300 0.130 0.000 1.144 191 D CA -1.440 52.632 54.000 0.120 0.000 0.869 191 D CB 1.071 42.034 40.800 0.272 0.000 1.160 191 D HN -0.165 nan 8.370 nan 0.000 0.484 192 P HA -0.134 nan 4.420 nan 0.000 0.217 192 P C 0.397 177.773 177.300 0.127 0.000 1.148 192 P CA 1.039 64.184 63.100 0.074 0.000 0.834 192 P CB 0.232 31.966 31.700 0.057 0.000 0.783 193 D N -2.759 117.774 120.400 0.221 0.000 2.355 193 D HA -0.026 4.615 4.640 0.001 0.000 0.218 193 D C 1.364 177.800 176.300 0.227 0.000 1.004 193 D CA 0.142 54.295 54.000 0.255 0.000 0.880 193 D CB -0.789 40.216 40.800 0.342 0.000 0.911 193 D HN 0.065 nan 8.370 nan 0.000 0.528 194 F N 1.487 121.443 119.950 0.011 0.000 2.091 194 F HA -0.179 4.349 4.527 0.002 0.000 0.299 194 F C 2.193 177.915 175.800 -0.130 0.000 1.103 194 F CA 1.452 59.279 58.000 -0.289 0.000 1.228 194 F CB 0.085 38.966 39.000 -0.199 0.000 0.984 194 F HN -0.166 nan 8.300 nan 0.000 0.477 195 R N 0.413 120.926 120.500 0.021 0.000 2.237 195 R HA -0.092 4.248 4.340 0.001 0.000 0.219 195 R C 1.697 177.937 176.300 -0.099 0.000 1.080 195 R CA 0.791 56.874 56.100 -0.029 0.000 0.995 195 R CB -0.127 30.189 30.300 0.027 0.000 0.875 195 R HN 0.267 nan 8.270 nan 0.000 0.462 196 K N -0.118 120.226 120.400 -0.094 0.000 2.574 196 K HA 0.023 4.344 4.320 0.001 0.000 0.193 196 K C -0.350 176.135 176.600 -0.193 0.000 1.035 196 K CA 0.316 56.547 56.287 -0.093 0.000 0.982 196 K CB 0.464 32.954 32.500 -0.017 0.000 0.795 196 K HN -0.033 nan 8.250 nan 0.000 0.491 197 V N 0.456 120.147 119.914 -0.371 0.000 2.656 197 V HA 0.074 4.195 4.120 0.001 0.000 0.307 197 V C -0.252 175.433 176.094 -0.682 0.000 1.051 197 V CA -0.937 60.995 62.300 -0.612 0.000 0.893 197 V CB 1.909 33.127 31.823 -1.008 0.000 0.999 197 V HN -0.069 nan 8.190 nan 0.000 0.426 198 S N 4.815 120.215 115.700 -0.501 0.000 2.700 198 S HA 0.428 4.899 4.470 0.001 0.000 0.321 198 S C -0.560 173.832 174.600 -0.348 0.000 1.161 198 S CA -0.281 57.738 58.200 -0.300 0.000 1.078 198 S CB -0.762 62.349 63.200 -0.149 0.000 1.302 198 S HN 0.424 nan 8.310 nan 0.000 0.540 199 F N 5.253 125.109 119.950 -0.157 0.000 2.390 199 F HA 0.450 4.979 4.527 0.002 0.000 0.361 199 F C 0.377 176.128 175.800 -0.082 0.000 1.124 199 F CA -0.687 57.228 58.000 -0.143 0.000 1.149 199 F CB 0.776 39.650 39.000 -0.211 0.000 1.160 199 F HN 0.343 nan 8.300 nan 0.000 0.501 200 I N 3.552 124.164 120.570 0.071 0.000 2.339 200 I HA 0.192 4.363 4.170 0.001 0.000 0.290 200 I C 0.198 176.258 176.117 -0.095 0.000 0.994 200 I CA -0.605 60.630 61.300 -0.108 0.000 1.191 200 I CB 1.490 39.281 38.000 -0.349 0.000 1.343 200 I HN 0.515 nan 8.210 nan 0.000 0.458 201 S N 3.514 119.174 115.700 -0.066 0.000 2.592 201 S HA 0.108 4.579 4.470 0.001 0.000 0.271 201 S C 1.281 175.774 174.600 -0.179 0.000 1.326 201 S CA -0.165 58.001 58.200 -0.056 0.000 1.024 201 S CB 1.453 64.735 63.200 0.136 0.000 0.921 201 S HN 0.741 nan 8.310 nan 0.000 0.527 202 S N 2.235 117.745 115.700 -0.316 0.000 2.399 202 S HA -0.126 4.345 4.470 0.001 0.000 0.231 202 S C 1.363 175.779 174.600 -0.308 0.000 1.022 202 S CA 0.949 58.941 58.200 -0.348 0.000 0.983 202 S CB -1.069 61.877 63.200 -0.423 0.000 0.803 202 S HN 0.723 nan 8.310 nan 0.000 0.480 203 F N 2.891 122.835 119.950 -0.010 0.000 2.095 203 F HA -0.061 4.467 4.527 0.001 0.000 0.298 203 F C 2.405 178.209 175.800 0.006 0.000 1.104 203 F CA 0.985 58.980 58.000 -0.008 0.000 1.232 203 F CB -1.103 37.881 39.000 -0.026 0.000 0.987 203 F HN 0.139 nan 8.300 nan 0.000 0.475 204 D N 0.420 120.909 120.400 0.148 0.000 2.123 204 D HA -0.134 4.507 4.640 0.001 0.000 0.196 204 D C 2.517 178.905 176.300 0.147 0.000 0.992 204 D CA 1.411 55.484 54.000 0.121 0.000 0.833 204 D CB -0.543 40.249 40.800 -0.013 0.000 0.954 204 D HN 0.161 nan 8.370 nan 0.000 0.455 205 V N 0.930 120.853 119.914 0.015 0.000 2.379 205 V HA -0.203 3.918 4.120 0.001 0.000 0.245 205 V C 2.329 178.485 176.094 0.104 0.000 1.044 205 V CA 1.406 63.754 62.300 0.080 0.000 1.036 205 V CB -0.386 31.420 31.823 -0.028 0.000 0.664 205 V HN 0.081 nan 8.190 nan 0.000 0.453 206 K N 1.186 121.631 120.400 0.074 0.000 2.103 206 K HA -0.137 4.184 4.320 0.001 0.000 0.204 206 K C 2.065 178.722 176.600 0.096 0.000 1.052 206 K CA 1.637 57.972 56.287 0.080 0.000 0.945 206 K CB -0.334 32.215 32.500 0.081 0.000 0.722 206 K HN 0.385 nan 8.250 nan 0.000 0.443 207 K N 0.014 120.484 120.400 0.117 0.000 1.980 207 K HA -0.016 4.305 4.320 0.001 0.000 0.208 207 K C 1.099 177.762 176.600 0.106 0.000 1.043 207 K CA 1.498 57.849 56.287 0.107 0.000 0.938 207 K CB -0.044 32.524 32.500 0.115 0.000 0.724 207 K HN 0.185 nan 8.250 nan 0.000 0.438 208 N N 0.213 119.004 118.700 0.153 0.000 2.336 208 N HA 0.070 4.811 4.740 0.001 0.000 0.189 208 N C 0.330 175.903 175.510 0.104 0.000 1.113 208 N CA 0.805 53.927 53.050 0.120 0.000 0.858 208 N CB 1.071 39.638 38.487 0.132 0.000 0.970 208 N HN 0.417 nan 8.380 nan 0.000 0.471 209 G N 1.410 110.291 108.800 0.136 0.000 2.796 209 G HA2 -0.261 3.700 3.960 0.001 0.000 0.571 209 G HA3 -0.261 3.700 3.960 0.001 0.000 0.571 209 G C 0.370 175.388 174.900 0.197 0.000 1.370 209 G CA -0.204 44.966 45.100 0.115 0.000 0.856 209 G HN 0.175 nan 8.290 nan 0.000 0.538 210 I N -0.622 120.037 120.570 0.149 0.000 2.927 210 I HA 0.176 4.346 4.170 0.001 0.000 0.268 210 I C 2.050 178.262 176.117 0.159 0.000 1.153 210 I CA 1.635 63.052 61.300 0.194 0.000 1.459 210 I CB -0.152 37.910 38.000 0.104 0.000 1.149 210 I HN 0.578 nan 8.210 nan 0.000 0.443 211 D N 1.035 121.478 120.400 0.072 0.000 2.190 211 D HA -0.285 4.356 4.640 0.001 0.000 0.200 211 D C 1.919 178.207 176.300 -0.019 0.000 0.992 211 D CA 1.266 55.283 54.000 0.030 0.000 0.854 211 D CB -0.032 40.774 40.800 0.010 0.000 0.936 211 D HN 0.420 nan 8.370 nan 0.000 0.462 212 K N 0.260 120.599 120.400 -0.102 0.000 2.057 212 K HA -0.187 4.134 4.320 0.001 0.000 0.207 212 K C 1.771 178.150 176.600 -0.367 0.000 1.049 212 K CA 1.180 57.284 56.287 -0.305 0.000 0.931 212 K CB -0.077 32.102 32.500 -0.536 0.000 0.714 212 K HN 0.153 nan 8.250 nan 0.000 0.440 213 Y N 0.277 120.588 120.300 0.018 0.000 2.519 213 Y HA 0.089 4.640 4.550 0.002 0.000 0.287 213 Y C 1.776 177.685 175.900 0.015 0.000 1.128 213 Y CA 0.337 58.446 58.100 0.016 0.000 1.282 213 Y CB 0.058 38.529 38.460 0.019 0.000 1.027 213 Y HN 0.009 nan 8.280 nan 0.000 0.551 214 I N -0.295 120.346 120.570 0.118 0.000 2.277 214 I HA -0.177 3.994 4.170 0.001 0.000 0.243 214 I C 2.041 178.187 176.117 0.050 0.000 1.094 214 I CA 0.895 62.244 61.300 0.082 0.000 1.393 214 I CB -0.243 37.800 38.000 0.071 0.000 1.078 214 I HN 0.121 nan 8.210 nan 0.000 0.417 215 E N 1.284 121.496 120.200 0.020 0.000 2.070 215 E HA -0.279 4.072 4.350 0.001 0.000 0.197 215 E C 1.922 178.527 176.600 0.008 0.000 1.004 215 E CA 1.390 57.794 56.400 0.006 0.000 0.805 215 E CB -0.535 29.151 29.700 -0.024 0.000 0.744 215 E HN 0.546 nan 8.360 nan 0.000 0.451 216 E N 0.234 120.434 120.200 -0.000 0.000 2.219 216 E HA -0.143 4.208 4.350 0.001 0.000 0.198 216 E C 2.026 178.641 176.600 0.025 0.000 0.998 216 E CA 1.041 57.448 56.400 0.012 0.000 0.818 216 E CB 0.164 29.881 29.700 0.029 0.000 0.741 216 E HN 0.046 nan 8.360 nan 0.000 0.477 217 V N 0.319 120.255 119.914 0.036 0.000 2.492 217 V HA -0.135 3.986 4.120 0.001 0.000 0.241 217 V C 1.840 177.946 176.094 0.019 0.000 1.041 217 V CA 1.363 63.680 62.300 0.028 0.000 1.057 217 V CB -0.219 31.626 31.823 0.036 0.000 0.711 217 V HN 0.164 nan 8.190 nan 0.000 0.468 218 D N 0.219 120.638 120.400 0.031 0.000 2.158 218 D HA -0.193 4.447 4.640 0.001 0.000 0.197 218 D C 2.305 178.627 176.300 0.036 0.000 0.995 218 D CA 1.528 55.553 54.000 0.041 0.000 0.846 218 D CB 0.044 40.894 40.800 0.084 0.000 0.941 218 D HN 0.283 nan 8.370 nan 0.000 0.456 219 R N -0.088 120.429 120.500 0.028 0.000 2.056 219 R HA 0.015 4.355 4.340 0.001 0.000 0.227 219 R C 2.211 178.519 176.300 0.014 0.000 1.149 219 R CA 1.234 57.347 56.100 0.022 0.000 0.937 219 R CB -0.207 30.102 30.300 0.015 0.000 0.835 219 R HN 0.023 nan 8.270 nan 0.000 0.430 220 K N 0.511 120.917 120.400 0.009 0.000 2.574 220 K HA 0.010 4.331 4.320 0.001 0.000 0.193 220 K C -0.774 175.826 176.600 0.000 0.000 1.035 220 K CA 0.582 56.871 56.287 0.004 0.000 0.982 220 K CB 0.280 32.782 32.500 0.003 0.000 0.795 220 K HN 0.037 nan 8.250 nan 0.000 0.491 221 S N -0.275 115.423 115.700 -0.003 0.000 2.614 221 S HA 0.324 4.795 4.470 0.001 0.000 0.288 221 S C -0.137 174.447 174.600 -0.027 0.000 1.137 221 S CA -0.923 57.270 58.200 -0.012 0.000 0.992 221 S CB 1.950 65.143 63.200 -0.012 0.000 1.026 221 S HN 0.197 nan 8.310 nan 0.000 0.486 222 R N 1.273 121.760 120.500 -0.022 0.000 2.073 222 R HA 0.165 4.505 4.340 0.001 0.000 0.229 222 R C 0.502 176.762 176.300 -0.067 0.000 1.120 222 R CA 1.055 57.137 56.100 -0.030 0.000 0.967 222 R CB 0.161 30.454 30.300 -0.010 0.000 0.862 222 R HN 0.447 nan 8.270 nan 0.000 0.436 223 R N -0.784 119.686 120.500 -0.050 0.000 2.774 223 R HA 0.440 4.781 4.340 0.001 0.000 0.272 223 R C -1.496 174.794 176.300 -0.016 0.000 1.000 223 R CA -0.720 55.348 56.100 -0.053 0.000 0.906 223 R CB 2.712 33.001 30.300 -0.017 0.000 1.227 223 R HN -0.033 nan 8.270 nan 0.000 0.468 224 V N -1.743 118.173 119.914 0.004 0.000 3.159 224 V HA 0.614 4.735 4.120 0.001 0.000 0.308 224 V C -1.798 174.394 176.094 0.162 0.000 1.190 224 V CA -0.949 61.391 62.300 0.067 0.000 1.037 224 V CB 2.104 33.947 31.823 0.033 0.000 1.060 224 V HN 0.784 nan 8.190 nan 0.000 0.437 225 Y N 1.550 121.891 120.300 0.067 0.000 2.350 225 Y HA 0.792 5.342 4.550 0.001 0.000 0.338 225 Y C -0.491 175.486 175.900 0.127 0.000 0.961 225 Y CA -0.873 57.289 58.100 0.103 0.000 1.100 225 Y CB 1.724 40.231 38.460 0.079 0.000 1.179 225 Y HN 0.719 nan 8.280 nan 0.000 0.454 226 I N 5.228 125.624 120.570 -0.290 0.000 2.312 226 I HA 0.286 4.457 4.170 0.001 0.000 0.290 226 I C -0.305 175.709 176.117 -0.171 0.000 1.008 226 I CA -0.457 60.807 61.300 -0.059 0.000 1.226 226 I CB 1.458 39.559 38.000 0.169 0.000 1.371 226 I HN 0.494 nan 8.210 nan 0.000 0.468 227 S N 6.004 121.710 115.700 0.011 0.000 2.498 227 S HA 0.516 4.987 4.470 0.001 0.000 0.317 227 S C -0.557 174.055 174.600 0.021 0.000 1.090 227 S CA -0.550 57.672 58.200 0.037 0.000 1.089 227 S CB 1.032 64.408 63.200 0.293 0.000 0.997 227 S HN 0.330 nan 8.310 nan 0.000 0.470 228 V N 6.044 125.893 119.914 -0.109 0.000 2.288 228 V HA 0.309 4.430 4.120 0.001 0.000 0.266 228 V C 0.579 176.565 176.094 -0.179 0.000 1.048 228 V CA -0.822 61.419 62.300 -0.098 0.000 0.842 228 V CB 0.645 32.417 31.823 -0.086 0.000 1.064 228 V HN 0.855 nan 8.190 nan 0.000 0.472 232 G N 0.779 109.567 108.800 -0.021 0.000 2.443 232 G HA2 0.068 4.029 3.960 0.001 0.000 0.219 232 G HA3 0.068 4.029 3.960 0.001 0.000 0.219 232 G C 0.750 175.628 174.900 -0.037 0.000 1.131 232 G CA 0.393 45.468 45.100 -0.040 0.000 0.775 232 G HN 0.387 nan 8.290 nan 0.000 0.547 233 I N 0.999 121.562 120.570 -0.012 0.000 2.474 233 I HA 0.109 4.280 4.170 0.001 0.000 0.287 233 I C 0.021 176.167 176.117 0.048 0.000 1.048 233 I CA -0.733 60.582 61.300 0.025 0.000 1.383 233 I CB 1.189 39.207 38.000 0.030 0.000 1.412 233 I HN -0.035 nan 8.210 nan 0.000 0.531 234 D N 7.342 127.805 120.400 0.106 0.000 2.488 234 D HA 0.014 4.655 4.640 0.001 0.000 0.238 234 D C -1.646 174.659 176.300 0.008 0.000 1.138 234 D CA -0.906 53.123 54.000 0.049 0.000 0.873 234 D CB 1.013 41.866 40.800 0.088 0.000 1.183 234 D HN 0.242 nan 8.370 nan 0.000 0.458 235 P HA -0.188 nan 4.420 nan 0.000 0.220 235 P C 0.760 177.992 177.300 -0.113 0.000 1.144 235 P CA 1.306 64.366 63.100 -0.067 0.000 0.800 235 P CB 0.054 31.703 31.700 -0.085 0.000 0.772 236 A N -1.618 121.066 122.820 -0.226 0.000 1.948 236 A HA -0.225 4.096 4.320 0.001 0.000 0.220 236 A C 1.587 178.906 177.584 -0.442 0.000 1.177 236 A CA 1.730 53.519 52.037 -0.414 0.000 0.636 236 A CB -1.557 17.016 19.000 -0.711 0.000 0.815 236 A HN 0.232 nan 8.150 nan 0.000 0.449 237 Y N -2.099 118.186 120.300 -0.025 0.000 2.535 237 Y HA 0.528 5.079 4.550 0.001 0.000 0.266 237 Y C 1.389 177.262 175.900 -0.046 0.000 1.088 237 Y CA 0.079 58.160 58.100 -0.031 0.000 1.285 237 Y CB 0.229 38.669 38.460 -0.033 0.000 1.166 237 Y HN 0.227 nan 8.280 nan 0.000 0.525 238 A N 0.712 123.584 122.820 0.086 0.000 3.105 238 A HA 0.456 4.777 4.320 0.001 0.000 0.336 238 A C -2.209 175.392 177.584 0.028 0.000 1.042 238 A CA -1.175 50.873 52.037 0.018 0.000 0.851 238 A CB 0.071 19.064 19.000 -0.011 0.000 1.068 238 A HN -0.003 nan 8.150 nan 0.000 0.477 239 P HA -0.061 nan 4.420 nan 0.000 0.223 239 P C 1.201 178.563 177.300 0.103 0.000 1.151 239 P CA 1.472 64.601 63.100 0.049 0.000 0.787 239 P CB 0.324 32.051 31.700 0.046 0.000 0.788 240 A N -0.344 122.563 122.820 0.146 0.000 2.302 240 A HA 0.196 4.517 4.320 0.001 0.000 0.219 240 A C 0.909 178.631 177.584 0.229 0.000 1.243 240 A CA -0.139 52.045 52.037 0.244 0.000 0.856 240 A CB -1.175 18.033 19.000 0.347 0.000 0.893 240 A HN 0.160 nan 8.150 nan 0.000 0.491 241 V N -2.935 117.069 119.914 0.149 0.000 2.924 241 V HA 0.548 4.668 4.120 0.001 0.000 0.305 241 V C 1.438 177.566 176.094 0.058 0.000 1.073 241 V CA 0.135 62.522 62.300 0.144 0.000 1.098 241 V CB 0.522 32.407 31.823 0.104 0.000 1.000 241 V HN 0.280 nan 8.190 nan 0.000 0.484 242 G N 2.444 111.285 108.800 0.069 0.000 2.440 242 G HA2 -0.045 3.916 3.960 0.001 0.000 0.218 242 G HA3 -0.045 3.916 3.960 0.001 0.000 0.218 242 G C 0.794 175.762 174.900 0.113 0.000 1.154 242 G CA 1.190 46.314 45.100 0.040 0.000 0.767 242 G HN 1.503 nan 8.290 nan 0.000 0.552 243 T N -0.494 114.118 114.554 0.097 0.000 3.141 243 T HA 0.583 4.934 4.350 0.001 0.000 0.377 243 T C -3.123 171.611 174.700 0.058 0.000 1.258 243 T CA -1.967 60.171 62.100 0.063 0.000 1.263 243 T CB 2.561 71.432 68.868 0.005 0.000 1.066 243 T HN -0.068 nan 8.240 nan 0.000 0.546 244 P HA 0.362 nan 4.420 nan 0.000 0.268 244 P C -0.427 176.826 177.300 -0.079 0.000 1.205 244 P CA 0.061 63.147 63.100 -0.024 0.000 0.771 244 P CB 0.542 32.230 31.700 -0.020 0.000 0.858 245 E N 2.961 123.089 120.200 -0.121 0.000 2.281 245 E HA 0.315 4.665 4.350 0.001 0.000 0.266 245 E C -2.582 173.868 176.600 -0.251 0.000 0.893 245 E CA -1.916 54.372 56.400 -0.186 0.000 0.798 245 E CB 1.799 31.360 29.700 -0.231 0.000 1.245 245 E HN 0.287 nan 8.360 nan 0.000 0.410 246 P HA 0.188 nan 4.420 nan 0.000 0.273 246 P C -0.467 176.452 177.300 -0.635 0.000 1.250 246 P CA -0.333 62.361 63.100 -0.676 0.000 0.793 246 P CB 0.182 31.192 31.700 -1.151 0.000 1.011 247 F N -3.329 116.598 119.950 -0.038 0.000 3.006 247 F HA -0.096 4.431 4.527 0.001 0.000 0.318 247 F C 0.865 176.558 175.800 -0.178 0.000 0.936 247 F CA 0.700 58.667 58.000 -0.055 0.000 1.151 247 F CB -2.534 36.488 39.000 0.036 0.000 1.212 247 F HN 0.426 nan 8.300 nan 0.000 0.687 248 G N -0.457 108.338 108.800 -0.008 0.000 2.753 248 G HA2 0.774 4.735 3.960 0.001 0.000 0.285 248 G HA3 0.774 4.735 3.960 0.001 0.000 0.285 248 G C -0.108 174.785 174.900 -0.012 0.000 1.344 248 G CA -1.207 43.855 45.100 -0.063 0.000 1.050 248 G HN 0.243 nan 8.290 nan 0.000 0.532 249 L N 0.267 121.478 121.223 -0.020 0.000 2.464 249 L HA 0.466 4.807 4.340 0.001 0.000 0.264 249 L C 1.069 177.968 176.870 0.050 0.000 1.199 249 L CA -0.643 54.195 54.840 -0.004 0.000 0.818 249 L CB 0.721 42.760 42.059 -0.032 0.000 1.102 249 L HN 0.541 nan 8.230 nan 0.000 0.473 250 A N 0.903 123.716 122.820 -0.013 0.000 2.354 250 A HA 0.164 4.485 4.320 0.001 0.000 0.269 250 A C 0.924 178.311 177.584 -0.328 0.000 1.109 250 A CA -0.378 51.534 52.037 -0.209 0.000 0.800 250 A CB 0.340 19.233 19.000 -0.178 0.000 1.045 250 A HN 0.895 nan 8.150 nan 0.000 0.489 251 D N 1.909 121.925 120.400 -0.640 0.000 2.239 251 D HA -0.252 4.389 4.640 0.001 0.000 0.202 251 D C 1.404 177.559 176.300 -0.241 0.000 0.993 251 D CA 2.270 56.041 54.000 -0.382 0.000 0.874 251 D CB -1.034 39.518 40.800 -0.414 0.000 0.922 251 D HN 0.591 nan 8.370 nan 0.000 0.464 252 T N -3.324 111.073 114.554 -0.261 0.000 3.055 252 T HA -0.055 4.296 4.350 0.001 0.000 0.265 252 T C 1.395 176.049 174.700 -0.077 0.000 1.111 252 T CA 0.734 62.753 62.100 -0.136 0.000 1.118 252 T CB -0.010 68.787 68.868 -0.118 0.000 0.909 252 T HN -0.083 nan 8.240 nan 0.000 0.501 253 D N 1.155 121.507 120.400 -0.080 0.000 2.149 253 D HA 0.012 4.653 4.640 0.001 0.000 0.201 253 D C 2.209 178.502 176.300 -0.013 0.000 0.972 253 D CA 0.605 54.587 54.000 -0.030 0.000 0.835 253 D CB -0.106 40.680 40.800 -0.023 0.000 0.966 253 D HN 0.313 nan 8.370 nan 0.000 0.476 254 V N 0.792 120.690 119.914 -0.028 0.000 2.346 254 V HA -0.127 3.993 4.120 0.001 0.000 0.244 254 V C 2.555 178.658 176.094 0.015 0.000 1.037 254 V CA 1.053 63.354 62.300 0.002 0.000 1.029 254 V CB -0.339 31.483 31.823 -0.001 0.000 0.663 254 V HN 0.090 nan 8.190 nan 0.000 0.454 255 R N 0.272 120.771 120.500 -0.002 0.000 2.113 255 R HA -0.297 4.044 4.340 0.001 0.000 0.244 255 R C 2.448 178.764 176.300 0.028 0.000 1.142 255 R CA 2.381 58.490 56.100 0.015 0.000 0.953 255 R CB -0.286 30.017 30.300 0.005 0.000 0.860 255 R HN 0.312 nan 8.270 nan 0.000 0.438 256 R N 0.940 121.452 120.500 0.020 0.000 2.080 256 R HA -0.137 4.204 4.340 0.001 0.000 0.236 256 R C 2.321 178.644 176.300 0.037 0.000 1.137 256 R CA 1.895 58.013 56.100 0.030 0.000 0.943 256 R CB -1.030 29.284 30.300 0.023 0.000 0.846 256 R HN 0.419 nan 8.270 nan 0.000 0.431 257 L N -0.166 121.080 121.223 0.038 0.000 2.013 257 L HA -0.187 4.154 4.340 0.001 0.000 0.212 257 L C 2.222 179.112 176.870 0.033 0.000 1.073 257 L CA 1.808 56.675 54.840 0.045 0.000 0.753 257 L CB -0.295 41.794 42.059 0.051 0.000 0.890 257 L HN 0.307 nan 8.230 nan 0.000 0.432 258 I N -0.339 120.243 120.570 0.020 0.000 2.142 258 I HA -0.335 3.836 4.170 0.001 0.000 0.240 258 I C 2.537 178.624 176.117 -0.050 0.000 1.078 258 I CA 1.697 62.983 61.300 -0.023 0.000 1.343 258 I CB -0.432 37.541 38.000 -0.045 0.000 1.046 258 I HN 0.384 nan 8.210 nan 0.000 0.405 259 E N 0.613 120.806 120.200 -0.012 0.000 2.147 259 E HA -0.273 4.078 4.350 0.001 0.000 0.199 259 E C 2.220 178.836 176.600 0.026 0.000 1.005 259 E CA 1.332 57.741 56.400 0.015 0.000 0.810 259 E CB 0.147 29.904 29.700 0.094 0.000 0.736 259 E HN 0.275 nan 8.360 nan 0.000 0.460 260 R N -0.753 119.774 120.500 0.045 0.000 2.189 260 R HA 0.038 4.379 4.340 0.001 0.000 0.203 260 R C 1.504 177.895 176.300 0.150 0.000 1.012 260 R CA 0.349 56.502 56.100 0.088 0.000 1.015 260 R CB 0.156 30.502 30.300 0.076 0.000 0.938 260 R HN 0.181 nan 8.270 nan 0.000 0.472 261 L N 0.171 121.431 121.223 0.062 0.000 2.693 261 L HA 0.196 4.537 4.340 0.001 0.000 0.235 261 L C 1.989 178.792 176.870 -0.112 0.000 1.127 261 L CA 0.643 55.474 54.840 -0.015 0.000 0.914 261 L CB -0.250 41.798 42.059 -0.018 0.000 1.193 261 L HN -0.000 nan 8.230 nan 0.000 0.502 262 S N 0.313 115.945 115.700 -0.114 0.000 2.400 262 S HA -0.259 4.212 4.470 0.001 0.000 0.232 262 S C 2.195 176.617 174.600 -0.296 0.000 1.025 262 S CA 1.733 59.722 58.200 -0.351 0.000 0.993 262 S CB -0.335 62.569 63.200 -0.494 0.000 0.808 262 S HN 0.587 nan 8.310 nan 0.000 0.478 263 Y N 0.407 120.521 120.300 -0.310 0.000 2.516 263 Y HA 0.392 4.943 4.550 0.001 0.000 0.291 263 Y C 1.769 177.585 175.900 -0.141 0.000 1.131 263 Y CA 0.680 58.611 58.100 -0.283 0.000 1.281 263 Y CB -0.379 37.500 38.460 -0.969 0.000 1.013 263 Y HN 0.184 nan 8.280 nan 0.000 0.554 264 K N 0.636 120.599 120.400 -0.729 0.000 2.353 264 K HA 0.433 4.753 4.320 0.001 0.000 0.195 264 K C 0.517 176.997 176.600 -0.199 0.000 1.031 264 K CA 0.284 56.257 56.287 -0.524 0.000 1.079 264 K CB 0.444 32.556 32.500 -0.645 0.000 0.857 264 K HN 0.255 nan 8.250 nan 0.000 0.535 265 A N 1.234 123.980 122.820 -0.123 0.000 2.401 265 A HA 0.186 4.507 4.320 0.001 0.000 0.259 265 A C 1.174 178.837 177.584 0.130 0.000 1.103 265 A CA -0.378 51.693 52.037 0.056 0.000 0.789 265 A CB 0.423 19.546 19.000 0.205 0.000 1.035 265 A HN 0.077 nan 8.150 nan 0.000 0.491 266 V N 0.771 120.793 119.914 0.182 0.000 3.307 266 V HA 0.554 4.674 4.120 0.001 0.000 0.253 266 V C 0.832 177.102 176.094 0.294 0.000 1.149 266 V CA 0.993 63.413 62.300 0.199 0.000 1.112 266 V CB -0.852 31.072 31.823 0.168 0.000 0.777 266 V HN 1.270 nan 8.190 nan 0.000 0.464 267 G N -0.784 108.224 108.800 0.348 0.000 2.645 267 G HA2 0.625 4.586 3.960 0.001 0.000 0.292 267 G HA3 0.625 4.586 3.960 0.001 0.000 0.292 267 G C -2.141 172.632 174.900 -0.213 0.000 1.415 267 G CA -0.530 44.747 45.100 0.295 0.000 0.785 267 G HN 0.397 nan 8.290 nan 0.000 0.483 268 F N 1.311 120.901 119.950 -0.600 0.000 2.651 268 F HA 0.497 5.025 4.527 0.002 0.000 0.327 268 F C -1.984 173.516 175.800 -0.499 0.000 1.133 268 F CA -1.134 56.373 58.000 -0.820 0.000 1.076 268 F CB 1.804 40.017 39.000 -1.312 0.000 1.315 268 F HN 0.760 nan 8.300 nan 0.000 0.499 269 D N 5.218 125.118 120.400 -0.834 0.000 2.477 269 D HA 0.713 5.354 4.640 0.001 0.000 0.234 269 D C -1.187 174.642 176.300 -0.785 0.000 1.048 269 D CA -0.398 53.222 54.000 -0.633 0.000 0.959 269 D CB 2.219 42.926 40.800 -0.155 0.000 1.408 269 D HN 0.495 nan 8.370 nan 0.000 0.496 270 I N 0.487 120.756 120.570 -0.501 0.000 2.499 270 I HA 0.548 4.719 4.170 0.001 0.000 0.288 270 I C -0.526 175.523 176.117 -0.114 0.000 1.048 270 I CA -1.089 60.014 61.300 -0.329 0.000 1.062 270 I CB 1.949 39.782 38.000 -0.278 0.000 1.238 270 I HN 0.536 nan 8.210 nan 0.000 0.426 271 V N 1.526 121.407 119.914 -0.055 0.000 3.181 271 V HA 0.669 4.789 4.120 0.001 0.000 0.308 271 V C -0.600 175.542 176.094 0.079 0.000 1.214 271 V CA -0.674 61.636 62.300 0.016 0.000 1.053 271 V CB 2.050 33.876 31.823 0.005 0.000 1.069 271 V HN 0.779 nan 8.190 nan 0.000 0.441 272 E N 0.344 120.600 120.200 0.093 0.000 2.372 272 E HA -0.178 4.173 4.350 0.001 0.000 0.254 272 E C -0.939 175.789 176.600 0.213 0.000 1.102 272 E CA 1.392 57.859 56.400 0.112 0.000 0.740 272 E CB -1.373 28.363 29.700 0.060 0.000 1.292 272 E HN 1.370 nan 8.360 nan 0.000 0.394 273 F N -1.707 118.250 119.950 0.012 0.000 2.588 273 F HA 0.558 5.086 4.527 0.001 0.000 0.318 273 F C -0.387 175.448 175.800 0.059 0.000 1.155 273 F CA -0.886 57.131 58.000 0.029 0.000 0.967 273 F CB 1.800 40.817 39.000 0.029 0.000 1.236 273 F HN -0.175 nan 8.300 nan 0.000 0.455 274 S N 5.426 121.138 115.700 0.019 0.000 2.404 274 S HA 0.427 4.898 4.470 0.001 0.000 0.309 274 S C -1.787 172.900 174.600 0.146 0.000 1.076 274 S CA -1.497 56.714 58.200 0.018 0.000 1.095 274 S CB 0.698 63.998 63.200 0.167 0.000 0.972 274 S HN 0.567 nan 8.310 nan 0.000 0.484 275 P HA -0.045 nan 4.420 nan 0.000 0.229 275 P C 0.866 178.249 177.300 0.139 0.000 1.150 275 P CA 0.766 63.953 63.100 0.146 0.000 0.765 275 P CB -0.045 31.700 31.700 0.075 0.000 0.783 276 L N -3.362 117.945 121.223 0.139 0.000 2.395 276 L HA -0.033 4.308 4.340 0.001 0.000 0.218 276 L C 1.565 178.379 176.870 -0.094 0.000 1.130 276 L CA 0.895 55.729 54.840 -0.010 0.000 0.826 276 L CB -0.809 41.204 42.059 -0.076 0.000 0.941 276 L HN -0.044 nan 8.230 nan 0.000 0.451 277 Y N 0.273 120.605 120.300 0.053 0.000 2.461 277 Y HA 0.031 4.582 4.550 0.001 0.000 0.277 277 Y C 0.703 176.638 175.900 0.058 0.000 1.182 277 Y CA -0.566 57.565 58.100 0.052 0.000 1.276 277 Y CB -0.076 38.423 38.460 0.065 0.000 1.087 277 Y HN 0.371 nan 8.280 nan 0.000 0.519 278 D N -3.353 117.135 120.400 0.147 0.000 2.921 278 D HA 0.133 4.773 4.640 0.001 0.000 0.329 278 D C -0.341 175.999 176.300 0.067 0.000 1.293 278 D CA -0.596 53.466 54.000 0.104 0.000 0.964 278 D CB 0.145 41.022 40.800 0.127 0.000 1.435 278 D HN -0.279 nan 8.370 nan 0.000 0.548 279 N N -1.576 117.159 118.700 0.058 0.000 2.204 279 N HA 0.382 5.123 4.740 0.001 0.000 0.219 279 N C 0.692 176.233 175.510 0.053 0.000 1.151 279 N CA 0.765 53.840 53.050 0.042 0.000 0.867 279 N CB 1.237 39.739 38.487 0.025 0.000 1.043 279 N HN 0.724 nan 8.380 nan 0.000 0.516 280 G N 0.158 109.005 108.800 0.079 0.000 2.551 280 G HA2 -0.218 3.743 3.960 0.001 0.000 0.186 280 G HA3 -0.218 3.743 3.960 0.001 0.000 0.186 280 G C 1.054 175.999 174.900 0.075 0.000 1.002 280 G CA -0.266 44.885 45.100 0.086 0.000 0.723 280 G HN 0.191 nan 8.290 nan 0.000 0.481 281 N N 1.137 119.872 118.700 0.058 0.000 2.166 281 N HA -0.039 4.702 4.740 0.001 0.000 0.186 281 N C 2.201 177.711 175.510 -0.001 0.000 1.019 281 N CA 1.954 55.023 53.050 0.032 0.000 0.856 281 N CB -0.523 37.983 38.487 0.032 0.000 0.993 281 N HN 0.460 nan 8.380 nan 0.000 0.426 282 T N 0.568 115.118 114.554 -0.007 0.000 2.821 282 T HA -0.041 4.310 4.350 0.001 0.000 0.267 282 T C 1.314 175.806 174.700 -0.347 0.000 1.046 282 T CA 0.927 62.924 62.100 -0.171 0.000 1.139 282 T CB -0.232 68.550 68.868 -0.143 0.000 0.871 282 T HN 0.389 nan 8.240 nan 0.000 0.454 286 A N 0.623 123.343 122.820 -0.167 0.000 1.933 286 A HA 0.221 4.542 4.320 0.001 0.000 0.218 286 A C 2.210 179.814 177.584 0.034 0.000 1.175 286 A CA 2.200 54.171 52.037 -0.110 0.000 0.628 286 A CB -0.821 18.063 19.000 -0.193 0.000 0.814 286 A HN 0.687 nan 8.150 nan 0.000 0.444 287 A N -0.632 122.226 122.820 0.063 0.000 1.968 287 A HA -0.035 4.286 4.320 0.001 0.000 0.217 287 A C 2.041 179.687 177.584 0.105 0.000 1.169 287 A CA 2.040 54.163 52.037 0.144 0.000 0.638 287 A CB -0.275 18.820 19.000 0.159 0.000 0.812 287 A HN 0.383 nan 8.150 nan 0.000 0.446 288 K N 0.108 120.532 120.400 0.040 0.000 2.155 288 K HA 0.135 4.456 4.320 0.001 0.000 0.203 288 K C 1.660 178.297 176.600 0.062 0.000 1.052 288 K CA 0.900 57.204 56.287 0.028 0.000 0.948 288 K CB -0.489 32.011 32.500 0.001 0.000 0.728 288 K HN 0.462 nan 8.250 nan 0.000 0.448 289 L N 0.291 121.562 121.223 0.079 0.000 2.131 289 L HA -0.160 4.181 4.340 0.001 0.000 0.210 289 L C 2.269 179.256 176.870 0.195 0.000 1.092 289 L CA 0.817 55.736 54.840 0.131 0.000 0.759 289 L CB -0.457 41.704 42.059 0.170 0.000 0.903 289 L HN 0.214 nan 8.230 nan 0.000 0.435 290 L N -0.400 120.953 121.223 0.217 0.000 1.994 290 L HA -0.252 4.089 4.340 0.001 0.000 0.208 290 L C 2.654 179.618 176.870 0.156 0.000 1.071 290 L CA 1.649 56.639 54.840 0.250 0.000 0.745 290 L CB -0.314 41.880 42.059 0.224 0.000 0.892 290 L HN 0.211 nan 8.230 nan 0.000 0.431 291 Q N -1.060 118.823 119.800 0.138 0.000 2.297 291 Q HA -0.188 4.153 4.340 0.001 0.000 0.208 291 Q C 2.103 178.092 176.000 -0.019 0.000 0.981 291 Q CA 1.593 57.441 55.803 0.075 0.000 0.876 291 Q CB -0.042 28.735 28.738 0.066 0.000 0.921 291 Q HN 0.505 nan 8.270 nan 0.000 0.446 292 V N -0.082 119.825 119.914 -0.012 0.000 2.302 292 V HA -0.210 3.911 4.120 0.001 0.000 0.243 292 V C 1.772 177.723 176.094 -0.239 0.000 1.036 292 V CA 1.479 63.719 62.300 -0.101 0.000 1.020 292 V CB -0.595 31.225 31.823 -0.005 0.000 0.657 292 V HN 0.322 nan 8.190 nan 0.000 0.453 293 F N 0.751 120.485 119.950 -0.360 0.000 2.087 293 F HA -0.270 4.258 4.527 0.002 0.000 0.299 293 F C 2.098 177.635 175.800 -0.438 0.000 1.100 293 F CA 2.129 59.831 58.000 -0.497 0.000 1.226 293 F CB -0.183 38.368 39.000 -0.749 0.000 0.983 293 F HN 0.060 nan 8.300 nan 0.000 0.479 294 I N -0.565 119.816 120.570 -0.315 0.000 2.500 294 I HA -0.168 4.003 4.170 0.001 0.000 0.252 294 I C 2.478 178.327 176.117 -0.446 0.000 1.142 294 I CA 0.904 61.850 61.300 -0.589 0.000 1.451 294 I CB -0.697 36.941 38.000 -0.603 0.000 1.093 294 I HN 0.233 nan 8.210 nan 0.000 0.430 295 A N 0.625 123.207 122.820 -0.397 0.000 1.935 295 A HA -0.135 4.185 4.320 0.001 0.000 0.214 295 A C 2.486 179.691 177.584 -0.632 0.000 1.178 295 A CA 1.478 53.268 52.037 -0.411 0.000 0.640 295 A CB -0.610 18.186 19.000 -0.340 0.000 0.825 295 A HN 0.455 nan 8.150 nan 0.000 0.447 296 S N -0.169 114.990 115.700 -0.901 0.000 2.383 296 S HA -0.181 4.290 4.470 0.001 0.000 0.227 296 S C 2.095 176.522 174.600 -0.288 0.000 1.026 296 S CA 1.249 59.001 58.200 -0.747 0.000 0.981 296 S CB -0.474 62.369 63.200 -0.594 0.000 0.818 296 S HN 0.557 nan 8.310 nan 0.000 0.472 297 R N 1.051 121.360 120.500 -0.318 0.000 2.073 297 R HA -0.069 4.271 4.340 0.001 0.000 0.234 297 R C 2.618 179.005 176.300 0.146 0.000 1.134 297 R CA 1.750 57.788 56.100 -0.102 0.000 0.952 297 R CB -0.375 29.766 30.300 -0.264 0.000 0.850 297 R HN 0.716 nan 8.270 nan 0.000 0.433 298 E N 0.405 120.634 120.200 0.048 0.000 2.047 298 E HA -0.220 4.131 4.350 0.001 0.000 0.191 298 E C 1.973 178.662 176.600 0.149 0.000 0.987 298 E CA 0.973 57.457 56.400 0.140 0.000 0.799 298 E CB 0.027 29.779 29.700 0.087 0.000 0.752 298 E HN 0.080 nan 8.360 nan 0.000 0.449 299 K N 0.310 120.751 120.400 0.069 0.000 2.077 299 K HA -0.263 4.058 4.320 0.001 0.000 0.213 299 K C 2.017 178.666 176.600 0.081 0.000 1.051 299 K CA 1.813 58.145 56.287 0.074 0.000 0.929 299 K CB -0.615 31.938 32.500 0.087 0.000 0.715 299 K HN 0.266 nan 8.250 nan 0.000 0.451 300 Y N 0.497 120.803 120.300 0.011 0.000 2.036 300 Y HA -0.271 4.280 4.550 0.002 0.000 0.273 300 Y C 1.377 177.238 175.900 -0.063 0.000 1.135 300 Y CA 2.007 60.077 58.100 -0.050 0.000 1.106 300 Y CB -0.608 37.828 38.460 -0.040 0.000 0.976 300 Y HN 0.067 nan 8.280 nan 0.000 0.483 301 Y N 2.020 122.459 120.300 0.231 0.000 2.570 301 Y HA 0.060 4.611 4.550 0.001 0.000 0.358 301 Y C 0.701 176.618 175.900 0.028 0.000 1.185 301 Y CA 0.061 58.237 58.100 0.128 0.000 1.299 301 Y CB -1.098 37.457 38.460 0.159 0.000 1.219 301 Y HN 0.041 nan 8.280 nan 0.000 0.482 302 K N 0.000 120.432 120.400 0.054 0.000 2.780 302 K HA 0.000 4.321 4.320 0.001 0.000 0.191 302 K CA 0.000 56.290 56.287 0.005 0.000 0.838 302 K CB 0.000 32.500 32.500 0.000 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543