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 3k3g_1_A DATA FIRST_RESID 0 DATA SEQUENCE RAFGEQLLKN PLIEFCDSVC RGCGQVMFQN NTVTGLLFFA GIFYNSTTLG DATA SEQUENCE VCAVLGTAAS TLTAQLLGVD KPLVRAGLFG FNGTLAGIAL PFFFNYEPAM DATA SEQUENCE LGYVALNGAF TTIIMASLLN FLGKWGVPAL TAPFVLATWL LMFGVYKLSL DATA SEQUENCE FHPGALIAPA LPSVXXXXDM GTVTGRTFME GLFKGVGEVM FQDNIVTGVI DATA SEQUENCE FVVAILVNSR ISALFAVIGS LVGLCTALIM HSPETPVRLG LYGFNSVLcG DATA SEQUENCE IAMGGIFFYL NIRTFLYALG cMVLGAIATG AFSVLLSPIG MPALTWPFIV DATA SEQUENCE VTWLFLFAGS MFRNIAQVPT EKAGTPEDNL RSLAI 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.123 176.300 -0.295 0.000 0.893 0 R CA 0.000 55.978 56.100 -0.203 0.000 0.921 0 R CB 0.000 30.183 30.300 -0.195 0.000 0.687 1 A N 4.419 127.147 122.820 -0.152 0.000 2.581 1 A HA -0.029 4.289 4.320 -0.003 0.000 0.257 1 A C 0.541 178.070 177.584 -0.092 0.000 1.022 1 A CA 0.585 52.578 52.037 -0.075 0.000 0.812 1 A CB -0.349 18.645 19.000 -0.011 0.000 0.918 1 A HN 0.714 nan 8.150 nan 0.000 0.516 2 F N 2.611 122.563 119.950 0.004 0.000 2.333 2 F HA -0.040 4.485 4.527 -0.003 0.000 0.300 2 F C 2.321 178.124 175.800 0.006 0.000 1.083 2 F CA 1.775 59.778 58.000 0.005 0.000 1.395 2 F CB -0.218 38.785 39.000 0.005 0.000 1.056 2 F HN 0.661 nan 8.300 nan 0.000 0.529 3 G N -0.576 108.321 108.800 0.162 0.000 2.484 3 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.218 3 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.218 3 G C 1.465 176.400 174.900 0.058 0.000 1.130 3 G CA 0.288 45.445 45.100 0.096 0.000 0.784 3 G HN 0.349 nan 8.290 nan 0.000 0.543 4 E N 0.053 120.274 120.200 0.035 0.000 2.265 4 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 4 E C 2.323 178.937 176.600 0.024 0.000 0.996 4 E CA 0.891 57.300 56.400 0.015 0.000 0.832 4 E CB -0.082 29.610 29.700 -0.013 0.000 0.756 4 E HN 0.726 nan 8.360 nan 0.000 0.491 5 Q N 1.119 120.945 119.800 0.043 0.000 2.297 5 Q HA -0.170 4.168 4.340 -0.003 0.000 0.208 5 Q C 1.896 177.923 176.000 0.045 0.000 0.981 5 Q CA 1.014 56.847 55.803 0.052 0.000 0.876 5 Q CB -0.108 28.680 28.738 0.085 0.000 0.921 5 Q HN 0.333 nan 8.270 nan 0.000 0.446 6 L N 0.021 121.269 121.223 0.042 0.000 2.275 6 L HA -0.093 4.245 4.340 -0.003 0.000 0.215 6 L C 1.846 178.732 176.870 0.027 0.000 1.119 6 L CA 0.523 55.383 54.840 0.033 0.000 0.790 6 L CB -0.103 41.974 42.059 0.031 0.000 0.919 6 L HN 0.334 nan 8.230 nan 0.000 0.443 7 L N -1.005 120.233 121.223 0.025 0.000 2.529 7 L HA 0.050 4.388 4.340 -0.003 0.000 0.223 7 L C 0.866 177.750 176.870 0.022 0.000 1.113 7 L CA 0.087 54.939 54.840 0.021 0.000 0.861 7 L CB -0.086 41.983 42.059 0.016 0.000 1.012 7 L HN 0.078 nan 8.230 nan 0.000 0.461 8 K N 2.023 122.439 120.400 0.026 0.000 2.355 8 K HA 0.151 4.469 4.320 -0.003 0.000 0.270 8 K C -0.285 176.334 176.600 0.032 0.000 1.003 8 K CA 0.007 56.313 56.287 0.031 0.000 0.957 8 K CB 0.404 32.924 32.500 0.034 0.000 0.939 8 K HN 0.159 nan 8.250 nan 0.000 0.482 9 N N 0.840 119.562 118.700 0.037 0.000 2.277 9 N HA 0.255 4.993 4.740 -0.003 0.000 0.286 9 N C -2.765 172.775 175.510 0.051 0.000 1.140 9 N CA -1.632 51.440 53.050 0.037 0.000 0.799 9 N CB 2.050 40.555 38.487 0.029 0.000 1.596 9 N HN -0.002 nan 8.380 nan 0.000 0.473 10 P HA -0.171 nan 4.420 nan 0.000 0.217 10 P C 1.126 178.485 177.300 0.099 0.000 1.148 10 P CA 0.611 63.750 63.100 0.065 0.000 0.834 10 P CB 0.225 31.945 31.700 0.034 0.000 0.783 11 L N -1.322 119.945 121.223 0.073 0.000 2.072 11 L HA -0.044 4.294 4.340 -0.003 0.000 0.205 11 L C 2.086 179.042 176.870 0.143 0.000 1.079 11 L CA 1.556 56.452 54.840 0.094 0.000 0.752 11 L CB -1.380 40.705 42.059 0.042 0.000 0.906 11 L HN -0.129 nan 8.230 nan 0.000 0.436 12 I N -0.451 120.177 120.570 0.097 0.000 2.439 12 I HA -0.208 3.961 4.170 -0.003 0.000 0.251 12 I C 2.444 178.616 176.117 0.092 0.000 1.139 12 I CA 1.184 62.535 61.300 0.085 0.000 1.438 12 I CB -0.263 37.768 38.000 0.052 0.000 1.085 12 I HN 0.381 nan 8.210 nan 0.000 0.427 13 E N -0.594 119.667 120.200 0.101 0.000 2.072 13 E HA -0.272 4.077 4.350 -0.003 0.000 0.191 13 E C 2.192 178.866 176.600 0.122 0.000 0.985 13 E CA 1.099 57.555 56.400 0.094 0.000 0.801 13 E CB -0.259 29.494 29.700 0.088 0.000 0.750 13 E HN 0.486 nan 8.360 nan 0.000 0.452 14 F N 0.391 120.361 119.950 0.034 0.000 2.134 14 F HA -0.263 4.262 4.527 -0.003 0.000 0.299 14 F C 2.360 178.192 175.800 0.054 0.000 1.097 14 F CA 1.396 59.421 58.000 0.042 0.000 1.264 14 F CB -0.380 38.641 39.000 0.035 0.000 1.001 14 F HN 0.152 nan 8.300 nan 0.000 0.479 15 C N 0.408 119.792 119.300 0.141 0.000 2.435 15 C HA -0.159 4.300 4.460 -0.003 0.000 0.279 15 C C 2.555 177.544 174.990 -0.002 0.000 1.321 15 C CA 1.862 60.917 59.018 0.063 0.000 1.752 15 C CB -1.511 26.295 27.740 0.110 0.000 1.959 15 C HN 0.718 nan 8.230 nan 0.000 0.500 16 D N -0.406 119.995 120.400 0.002 0.000 2.162 16 D HA -0.064 4.575 4.640 -0.003 0.000 0.205 16 D C 2.233 178.516 176.300 -0.028 0.000 0.964 16 D CA 1.369 55.369 54.000 -0.000 0.000 0.847 16 D CB 0.168 40.974 40.800 0.011 0.000 0.988 16 D HN 0.406 nan 8.370 nan 0.000 0.480 17 S N -0.587 115.072 115.700 -0.068 0.000 2.359 17 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 17 S C 2.135 176.666 174.600 -0.116 0.000 1.035 17 S CA 1.001 59.147 58.200 -0.090 0.000 1.018 17 S CB -0.371 62.755 63.200 -0.123 0.000 0.876 17 S HN 0.171 nan 8.310 nan 0.000 0.448 18 V N 0.944 120.727 119.914 -0.219 0.000 2.295 18 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 18 V C 2.480 178.639 176.094 0.108 0.000 1.049 18 V CA 1.617 63.852 62.300 -0.109 0.000 1.024 18 V CB -0.832 30.877 31.823 -0.190 0.000 0.648 18 V HN 0.593 nan 8.190 nan 0.000 0.447 19 C N -0.527 118.849 119.300 0.126 0.000 2.440 19 C HA -0.087 4.371 4.460 -0.003 0.000 0.278 19 C C 2.871 177.857 174.990 -0.007 0.000 1.295 19 C CA 0.665 59.774 59.018 0.151 0.000 1.738 19 C CB -1.173 26.657 27.740 0.150 0.000 1.987 19 C HN 0.496 nan 8.230 nan 0.000 0.492 20 R N 0.616 121.108 120.500 -0.014 0.000 2.075 20 R HA -0.053 4.286 4.340 -0.003 0.000 0.232 20 R C 2.495 178.784 176.300 -0.019 0.000 1.126 20 R CA 1.520 57.598 56.100 -0.036 0.000 0.963 20 R CB -0.763 29.525 30.300 -0.019 0.000 0.858 20 R HN 0.624 nan 8.270 nan 0.000 0.435 21 G N 0.801 109.614 108.800 0.021 0.000 2.529 21 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.219 21 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.219 21 G C 1.612 176.537 174.900 0.040 0.000 1.177 21 G CA 1.200 46.343 45.100 0.072 0.000 0.773 21 G HN 0.481 nan 8.290 nan 0.000 0.573 22 C N 0.993 120.259 119.300 -0.056 0.000 2.429 22 C HA 0.114 4.572 4.460 -0.003 0.000 0.277 22 C C 3.246 178.193 174.990 -0.070 0.000 1.262 22 C CA 1.444 60.340 59.018 -0.204 0.000 1.733 22 C CB -1.289 25.994 27.740 -0.762 0.000 2.010 22 C HN 0.476 nan 8.230 nan 0.000 0.483 23 G N -0.765 107.967 108.800 -0.114 0.000 2.469 23 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.219 23 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.219 23 G C 1.629 176.495 174.900 -0.056 0.000 1.150 23 G CA 0.779 45.800 45.100 -0.132 0.000 0.763 23 G HN 0.670 nan 8.290 nan 0.000 0.561 24 Q N 0.135 119.859 119.800 -0.127 0.000 2.437 24 Q HA 0.008 4.346 4.340 -0.003 0.000 0.210 24 Q C 2.800 178.449 176.000 -0.584 0.000 0.972 24 Q CA 0.359 55.965 55.803 -0.329 0.000 0.903 24 Q CB -0.184 28.369 28.738 -0.308 0.000 0.967 24 Q HN 0.439 nan 8.270 nan 0.000 0.486 25 V N 0.625 120.377 119.914 -0.270 0.000 2.453 25 V HA -0.222 3.897 4.120 -0.003 0.000 0.252 25 V C 1.789 177.592 176.094 -0.486 0.000 1.068 25 V CA 1.573 63.689 62.300 -0.306 0.000 1.070 25 V CB -0.273 31.366 31.823 -0.306 0.000 0.664 25 V HN 0.393 nan 8.190 nan 0.000 0.461 26 M N -1.663 117.746 119.600 -0.318 0.000 2.785 26 M HA 0.319 4.797 4.480 -0.003 0.000 0.374 26 M C -0.095 176.231 176.300 0.043 0.000 1.221 26 M CA -0.142 55.054 55.300 -0.173 0.000 0.912 26 M CB 0.782 33.378 32.600 -0.006 0.000 1.355 26 M HN 0.286 nan 8.290 nan 0.000 0.513 27 F N -0.597 119.225 119.950 -0.212 0.000 2.953 27 F HA -0.244 4.281 4.527 -0.003 0.000 0.292 27 F C 0.208 175.896 175.800 -0.185 0.000 0.747 27 F CA 0.354 58.217 58.000 -0.228 0.000 1.222 27 F CB -1.727 37.150 39.000 -0.204 0.000 1.457 27 F HN 0.298 nan 8.300 nan 0.000 0.383 28 Q N 1.101 120.881 119.800 -0.033 0.000 2.430 28 Q HA 0.260 4.598 4.340 -0.003 0.000 0.245 28 Q C 0.056 175.991 176.000 -0.109 0.000 1.021 28 Q CA -0.267 55.492 55.803 -0.072 0.000 0.867 28 Q CB 1.012 29.680 28.738 -0.115 0.000 1.210 28 Q HN 0.184 nan 8.270 nan 0.000 0.487 29 N N 3.747 122.395 118.700 -0.086 0.000 2.819 29 N HA 0.003 4.741 4.740 -0.003 0.000 0.284 29 N C -1.160 174.301 175.510 -0.082 0.000 1.196 29 N CA 0.243 53.248 53.050 -0.075 0.000 1.114 29 N CB -0.046 38.410 38.487 -0.051 0.000 1.437 29 N HN 0.376 nan 8.380 nan 0.000 0.518 30 N N 0.775 119.411 118.700 -0.108 0.000 2.493 30 N HA 0.120 4.858 4.740 -0.003 0.000 0.279 30 N C 0.157 175.591 175.510 -0.127 0.000 1.082 30 N CA -0.221 52.760 53.050 -0.115 0.000 0.963 30 N CB 1.347 39.750 38.487 -0.140 0.000 1.627 30 N HN 0.079 nan 8.380 nan 0.000 0.499 31 T N 1.266 115.768 114.554 -0.087 0.000 2.821 31 T HA -0.039 4.309 4.350 -0.003 0.000 0.267 31 T C 1.823 176.478 174.700 -0.076 0.000 1.046 31 T CA 1.184 63.247 62.100 -0.062 0.000 1.139 31 T CB 0.238 69.088 68.868 -0.030 0.000 0.871 31 T HN 0.346 nan 8.240 nan 0.000 0.454 32 V N 1.529 121.388 119.914 -0.092 0.000 2.358 32 V HA -0.156 3.962 4.120 -0.003 0.000 0.246 32 V C 2.777 178.764 176.094 -0.178 0.000 1.047 32 V CA 1.805 64.047 62.300 -0.096 0.000 1.035 32 V CB -1.175 30.599 31.823 -0.081 0.000 0.658 32 V HN 0.492 nan 8.190 nan 0.000 0.452 33 T N 0.620 115.012 114.554 -0.270 0.000 2.684 33 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 33 T C 1.916 176.185 174.700 -0.717 0.000 1.036 33 T CA 1.840 63.627 62.100 -0.522 0.000 1.148 33 T CB -0.720 67.823 68.868 -0.541 0.000 0.863 33 T HN 0.625 nan 8.240 nan 0.000 0.436 34 G N 1.080 109.602 108.800 -0.464 0.000 2.418 34 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.217 34 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.217 34 G C 1.534 176.290 174.900 -0.241 0.000 1.158 34 G CA 0.704 45.571 45.100 -0.388 0.000 0.771 34 G HN 0.403 nan 8.290 nan 0.000 0.545 35 L N 0.383 121.584 121.223 -0.038 0.000 2.042 35 L HA 0.016 4.354 4.340 -0.003 0.000 0.210 35 L C 2.697 179.652 176.870 0.141 0.000 1.076 35 L CA 1.445 56.376 54.840 0.152 0.000 0.749 35 L CB -0.282 41.829 42.059 0.087 0.000 0.893 35 L HN 0.203 nan 8.230 nan 0.000 0.432 36 L N -2.236 118.986 121.223 -0.001 0.000 2.217 36 L HA -0.155 4.183 4.340 -0.003 0.000 0.211 36 L C 2.319 179.322 176.870 0.220 0.000 1.107 36 L CA 0.404 55.282 54.840 0.062 0.000 0.783 36 L CB -0.491 41.553 42.059 -0.026 0.000 0.919 36 L HN 0.205 nan 8.230 nan 0.000 0.442 37 F N -0.121 119.795 119.950 -0.057 0.000 2.102 37 F HA -0.187 4.338 4.527 -0.004 0.000 0.298 37 F C 2.335 178.203 175.800 0.114 0.000 1.105 37 F CA 0.966 58.857 58.000 -0.183 0.000 1.239 37 F CB -1.119 37.515 39.000 -0.610 0.000 0.991 37 F HN -0.042 nan 8.300 nan 0.000 0.474 38 F N 0.352 120.512 119.950 0.350 0.000 2.095 38 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 38 F C 2.564 178.652 175.800 0.480 0.000 1.104 38 F CA 1.031 59.261 58.000 0.384 0.000 1.232 38 F CB -1.524 37.668 39.000 0.320 0.000 0.987 38 F HN -0.044 nan 8.300 nan 0.000 0.475 39 A N 0.216 123.356 122.820 0.534 0.000 1.908 39 A HA -0.103 4.215 4.320 -0.003 0.000 0.218 39 A C 2.629 180.464 177.584 0.418 0.000 1.181 39 A CA 1.933 54.210 52.037 0.400 0.000 0.627 39 A CB -1.605 17.540 19.000 0.242 0.000 0.818 39 A HN 0.412 nan 8.150 nan 0.000 0.445 40 G N -0.080 108.985 108.800 0.441 0.000 2.418 40 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 40 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 40 G C 1.524 176.602 174.900 0.298 0.000 1.158 40 G CA 1.181 46.480 45.100 0.331 0.000 0.771 40 G HN 0.492 nan 8.290 nan 0.000 0.545 41 I N -0.471 120.344 120.570 0.409 0.000 2.163 41 I HA -0.074 4.094 4.170 -0.003 0.000 0.240 41 I C 2.419 178.628 176.117 0.153 0.000 1.081 41 I CA 0.840 62.284 61.300 0.241 0.000 1.353 41 I CB -0.301 37.838 38.000 0.232 0.000 1.054 41 I HN 0.050 nan 8.210 nan 0.000 0.407 42 F N -0.165 119.917 119.950 0.220 0.000 2.202 42 F HA -0.278 4.247 4.527 -0.003 0.000 0.301 42 F C 2.456 178.334 175.800 0.130 0.000 1.082 42 F CA 1.635 59.726 58.000 0.152 0.000 1.313 42 F CB -0.691 38.396 39.000 0.146 0.000 1.024 42 F HN 0.073 nan 8.300 nan 0.000 0.495 43 Y N 0.768 121.203 120.300 0.226 0.000 2.181 43 Y HA -0.292 4.257 4.550 -0.003 0.000 0.288 43 Y C 2.337 178.271 175.900 0.056 0.000 1.146 43 Y CA 2.049 60.219 58.100 0.117 0.000 1.164 43 Y CB -0.554 37.952 38.460 0.076 0.000 0.982 43 Y HN 0.075 nan 8.280 nan 0.000 0.515 44 N N -0.263 118.466 118.700 0.048 0.000 2.251 44 N HA -0.057 4.681 4.740 -0.003 0.000 0.181 44 N C -0.525 174.939 175.510 -0.077 0.000 1.019 44 N CA 1.061 54.078 53.050 -0.056 0.000 0.862 44 N CB 0.171 38.667 38.487 0.016 0.000 0.992 44 N HN 0.165 nan 8.380 nan 0.000 0.429 45 S N -2.053 113.617 115.700 -0.050 0.000 2.592 45 S HA 0.274 4.742 4.470 -0.003 0.000 0.275 45 S C 0.231 174.756 174.600 -0.126 0.000 1.169 45 S CA -0.642 57.515 58.200 -0.070 0.000 0.958 45 S CB 0.712 63.877 63.200 -0.059 0.000 1.095 45 S HN 0.160 nan 8.310 nan 0.000 0.471 46 T N 3.533 118.051 114.554 -0.060 0.000 2.788 46 T HA -0.066 4.282 4.350 -0.003 0.000 0.268 46 T C 1.760 176.362 174.700 -0.164 0.000 1.044 46 T CA 2.307 64.384 62.100 -0.038 0.000 1.139 46 T CB -0.359 68.578 68.868 0.115 0.000 0.867 46 T HN 0.754 nan 8.240 nan 0.000 0.454 47 T N 2.318 116.808 114.554 -0.106 0.000 2.777 47 T HA 0.079 4.427 4.350 -0.003 0.000 0.266 47 T C 1.957 176.588 174.700 -0.114 0.000 1.040 47 T CA 0.819 62.868 62.100 -0.085 0.000 1.141 47 T CB -0.364 68.467 68.868 -0.061 0.000 0.868 47 T HN 0.269 nan 8.240 nan 0.000 0.444 48 L N 0.654 121.797 121.223 -0.133 0.000 2.141 48 L HA 0.023 4.361 4.340 -0.003 0.000 0.209 48 L C 2.963 179.694 176.870 -0.231 0.000 1.094 48 L CA 1.181 55.947 54.840 -0.124 0.000 0.763 48 L CB -0.951 41.067 42.059 -0.068 0.000 0.908 48 L HN 0.343 nan 8.230 nan 0.000 0.437 49 G N -0.275 108.199 108.800 -0.544 0.000 2.404 49 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.215 49 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.215 49 G C 1.608 176.112 174.900 -0.661 0.000 1.174 49 G CA 0.777 45.210 45.100 -1.110 0.000 0.780 49 G HN 0.152 nan 8.290 nan 0.000 0.537 50 V N 0.251 119.928 119.914 -0.395 0.000 2.343 50 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 50 V C 3.013 179.111 176.094 0.006 0.000 1.051 50 V CA 1.776 64.080 62.300 0.007 0.000 1.036 50 V CB -0.536 31.330 31.823 0.071 0.000 0.654 50 V HN 0.494 nan 8.190 nan 0.000 0.451 51 C N -0.253 119.032 119.300 -0.026 0.000 2.440 51 C HA -0.008 4.450 4.460 -0.003 0.000 0.278 51 C C 3.052 178.063 174.990 0.035 0.000 1.295 51 C CA 0.567 59.595 59.018 0.017 0.000 1.738 51 C CB -1.198 26.549 27.740 0.013 0.000 1.987 51 C HN 0.642 nan 8.230 nan 0.000 0.492 52 A N 0.351 123.194 122.820 0.039 0.000 1.883 52 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 52 A C 2.261 179.981 177.584 0.226 0.000 1.186 52 A CA 2.403 54.527 52.037 0.144 0.000 0.624 52 A CB -0.848 18.294 19.000 0.236 0.000 0.822 52 A HN 0.361 nan 8.150 nan 0.000 0.444 53 V N -0.255 119.741 119.914 0.137 0.000 2.295 53 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 53 V C 2.522 178.667 176.094 0.085 0.000 1.049 53 V CA 2.038 64.344 62.300 0.011 0.000 1.024 53 V CB -0.885 30.850 31.823 -0.146 0.000 0.648 53 V HN 0.614 nan 8.190 nan 0.000 0.447 54 L N 1.319 122.593 121.223 0.085 0.000 2.046 54 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 54 L C 2.299 179.234 176.870 0.108 0.000 1.077 54 L CA 2.463 57.363 54.840 0.100 0.000 0.747 54 L CB -1.255 40.857 42.059 0.089 0.000 0.896 54 L HN 0.253 nan 8.230 nan 0.000 0.432 55 G N -1.696 107.160 108.800 0.094 0.000 2.404 55 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.215 55 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.215 55 G C 1.395 176.351 174.900 0.093 0.000 1.174 55 G CA 1.141 46.289 45.100 0.079 0.000 0.780 55 G HN 0.449 nan 8.290 nan 0.000 0.537 56 T N 1.932 116.559 114.554 0.122 0.000 2.684 56 T HA -0.056 4.293 4.350 -0.003 0.000 0.267 56 T C 2.786 177.554 174.700 0.114 0.000 1.036 56 T CA 1.688 63.864 62.100 0.126 0.000 1.148 56 T CB -0.473 68.530 68.868 0.225 0.000 0.863 56 T HN 0.371 nan 8.240 nan 0.000 0.436 57 A N 1.512 124.426 122.820 0.157 0.000 1.933 57 A HA 0.182 4.500 4.320 -0.003 0.000 0.218 57 A C 2.673 180.439 177.584 0.303 0.000 1.175 57 A CA 1.820 54.033 52.037 0.293 0.000 0.628 57 A CB -1.124 18.083 19.000 0.346 0.000 0.814 57 A HN 0.532 nan 8.150 nan 0.000 0.444 58 A N 0.255 123.188 122.820 0.189 0.000 1.898 58 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 58 A C 2.542 180.217 177.584 0.151 0.000 1.181 58 A CA 2.341 54.470 52.037 0.153 0.000 0.620 58 A CB -0.918 18.148 19.000 0.110 0.000 0.819 58 A HN 0.955 nan 8.150 nan 0.000 0.442 59 S N -0.956 114.825 115.700 0.135 0.000 2.371 59 S HA -0.131 4.337 4.470 -0.003 0.000 0.224 59 S C 1.900 176.606 174.600 0.176 0.000 1.029 59 S CA 1.809 60.091 58.200 0.136 0.000 0.978 59 S CB -1.205 62.047 63.200 0.086 0.000 0.833 59 S HN 0.460 nan 8.310 nan 0.000 0.466 60 T N 3.083 117.737 114.554 0.167 0.000 2.652 60 T HA -0.030 4.318 4.350 -0.003 0.000 0.267 60 T C 1.718 176.570 174.700 0.253 0.000 1.039 60 T CA 1.556 63.752 62.100 0.161 0.000 1.153 60 T CB -0.707 68.139 68.868 -0.037 0.000 0.863 60 T HN 0.301 nan 8.240 nan 0.000 0.428 61 L N 1.019 122.470 121.223 0.380 0.000 2.046 61 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 61 L C 2.500 179.456 176.870 0.142 0.000 1.077 61 L CA 1.836 56.858 54.840 0.302 0.000 0.747 61 L CB -1.184 40.996 42.059 0.202 0.000 0.896 61 L HN 0.212 nan 8.230 nan 0.000 0.432 62 T N -0.079 114.551 114.554 0.126 0.000 2.684 62 T HA -0.203 4.145 4.350 -0.003 0.000 0.267 62 T C 1.940 176.665 174.700 0.043 0.000 1.036 62 T CA 1.460 63.610 62.100 0.084 0.000 1.148 62 T CB -0.668 68.261 68.868 0.102 0.000 0.863 62 T HN 0.543 nan 8.240 nan 0.000 0.436 63 A N 1.571 124.407 122.820 0.026 0.000 1.917 63 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 63 A C 2.300 179.809 177.584 -0.125 0.000 1.182 63 A CA 1.867 53.813 52.037 -0.151 0.000 0.633 63 A CB -0.726 18.089 19.000 -0.309 0.000 0.819 63 A HN 0.605 nan 8.150 nan 0.000 0.448 64 Q N -0.681 119.108 119.800 -0.019 0.000 2.119 64 Q HA -0.017 4.321 4.340 -0.003 0.000 0.201 64 Q C 2.116 178.115 176.000 -0.003 0.000 0.972 64 Q CA 1.164 56.969 55.803 0.003 0.000 0.847 64 Q CB -0.284 28.501 28.738 0.077 0.000 0.903 64 Q HN 0.676 nan 8.270 nan 0.000 0.433 65 L N 0.367 121.596 121.223 0.009 0.000 2.083 65 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 65 L C 2.063 178.930 176.870 -0.005 0.000 1.083 65 L CA 0.972 55.815 54.840 0.005 0.000 0.752 65 L CB -0.201 41.866 42.059 0.014 0.000 0.899 65 L HN 0.261 nan 8.230 nan 0.000 0.433 66 L N -0.724 120.490 121.223 -0.016 0.000 2.509 66 L HA 0.151 4.489 4.340 -0.003 0.000 0.222 66 L C 1.108 177.956 176.870 -0.037 0.000 1.123 66 L CA 0.398 55.226 54.840 -0.019 0.000 0.856 66 L CB -0.399 41.652 42.059 -0.014 0.000 0.985 66 L HN 0.427 nan 8.230 nan 0.000 0.456 67 G N 1.190 109.959 108.800 -0.052 0.000 2.341 67 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.278 67 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.278 67 G C -0.041 174.805 174.900 -0.090 0.000 1.111 67 G CA -0.155 44.912 45.100 -0.055 0.000 0.982 67 G HN 0.039 nan 8.290 nan 0.000 0.502 68 V N 0.711 120.520 119.914 -0.175 0.000 2.740 68 V HA 0.154 4.272 4.120 -0.003 0.000 0.303 68 V C 1.029 177.037 176.094 -0.143 0.000 1.054 68 V CA -0.426 61.721 62.300 -0.256 0.000 1.106 68 V CB 0.821 32.242 31.823 -0.669 0.000 0.957 68 V HN 0.498 nan 8.190 nan 0.000 0.486 69 D N 3.451 123.804 120.400 -0.078 0.000 2.658 69 D HA -0.067 4.571 4.640 -0.003 0.000 0.230 69 D C 1.071 177.363 176.300 -0.014 0.000 1.118 69 D CA 0.500 54.489 54.000 -0.020 0.000 0.848 69 D CB 0.445 41.258 40.800 0.022 0.000 1.160 69 D HN 0.546 nan 8.370 nan 0.000 0.497 70 K N 3.399 123.800 120.400 0.003 0.000 2.044 70 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 70 K C -0.938 175.685 176.600 0.040 0.000 1.049 70 K CA 1.161 57.459 56.287 0.018 0.000 0.927 70 K CB -0.497 32.018 32.500 0.025 0.000 0.713 70 K HN 0.284 nan 8.250 nan 0.000 0.443 71 P HA -0.132 nan 4.420 nan 0.000 0.220 71 P C 1.111 178.468 177.300 0.095 0.000 1.148 71 P CA 1.100 64.238 63.100 0.064 0.000 0.803 71 P CB 0.033 31.769 31.700 0.060 0.000 0.782 72 L N -1.538 119.758 121.223 0.122 0.000 2.056 72 L HA -0.114 4.224 4.340 -0.003 0.000 0.207 72 L C 2.332 179.363 176.870 0.269 0.000 1.078 72 L CA 1.199 56.175 54.840 0.225 0.000 0.749 72 L CB -1.109 41.142 42.059 0.322 0.000 0.901 72 L HN -0.130 nan 8.230 nan 0.000 0.433 73 V N -0.202 119.804 119.914 0.154 0.000 2.307 73 V HA -0.243 3.875 4.120 -0.003 0.000 0.245 73 V C 2.587 178.745 176.094 0.106 0.000 1.045 73 V CA 1.619 63.997 62.300 0.129 0.000 1.024 73 V CB -0.638 31.200 31.823 0.025 0.000 0.651 73 V HN 0.374 nan 8.190 nan 0.000 0.449 74 R N 0.138 120.684 120.500 0.076 0.000 2.127 74 R HA -0.127 4.211 4.340 -0.003 0.000 0.238 74 R C 2.061 178.393 176.300 0.054 0.000 1.134 74 R CA 1.444 57.577 56.100 0.054 0.000 0.975 74 R CB -0.436 29.892 30.300 0.046 0.000 0.865 74 R HN 0.540 nan 8.270 nan 0.000 0.447 75 A N -0.292 122.575 122.820 0.078 0.000 2.238 75 A HA 0.203 4.521 4.320 -0.003 0.000 0.208 75 A C 1.319 178.951 177.584 0.081 0.000 1.177 75 A CA 0.705 52.782 52.037 0.068 0.000 0.804 75 A CB -0.081 18.965 19.000 0.076 0.000 0.823 75 A HN 0.451 nan 8.150 nan 0.000 0.482 76 G N -0.940 107.926 108.800 0.110 0.000 2.155 76 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.257 76 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.257 76 G C 0.729 175.774 174.900 0.243 0.000 0.983 76 G CA 0.555 45.734 45.100 0.132 0.000 0.676 76 G HN 0.492 nan 8.290 nan 0.000 0.528 77 L N -1.525 119.862 121.223 0.272 0.000 2.465 77 L HA 0.278 4.616 4.340 -0.003 0.000 0.224 77 L C 1.873 178.757 176.870 0.024 0.000 1.145 77 L CA 0.627 55.649 54.840 0.304 0.000 0.834 77 L CB -0.104 42.089 42.059 0.223 0.000 0.944 77 L HN 0.265 nan 8.230 nan 0.000 0.451 78 F N -1.343 118.668 119.950 0.102 0.000 2.639 78 F HA 0.253 4.778 4.527 -0.003 0.000 0.302 78 F C 1.761 177.545 175.800 -0.027 0.000 1.097 78 F CA -0.051 57.951 58.000 0.005 0.000 1.294 78 F CB 0.544 39.561 39.000 0.029 0.000 1.027 78 F HN -0.093 nan 8.300 nan 0.000 0.550 79 G N -0.205 108.660 108.800 0.108 0.000 2.727 79 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.203 79 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.203 79 G C 1.430 176.335 174.900 0.008 0.000 1.117 79 G CA 0.358 45.498 45.100 0.067 0.000 0.817 79 G HN 0.330 nan 8.290 nan 0.000 0.553 80 F N 1.913 121.818 119.950 -0.076 0.000 2.134 80 F HA 0.060 4.586 4.527 -0.003 0.000 0.299 80 F C 2.011 177.723 175.800 -0.147 0.000 1.097 80 F CA 1.194 59.113 58.000 -0.136 0.000 1.264 80 F CB -0.804 38.085 39.000 -0.186 0.000 1.001 80 F HN -0.040 nan 8.300 nan 0.000 0.479 81 N N 1.152 119.364 118.700 -0.815 0.000 2.289 81 N HA -0.093 4.645 4.740 -0.003 0.000 0.184 81 N C 2.110 177.497 175.510 -0.206 0.000 1.016 81 N CA 1.339 54.103 53.050 -0.477 0.000 0.872 81 N CB -0.704 37.444 38.487 -0.564 0.000 0.973 81 N HN 0.575 nan 8.380 nan 0.000 0.433 82 G N 0.428 109.131 108.800 -0.163 0.000 2.403 82 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.216 82 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.216 82 G C 1.583 176.468 174.900 -0.025 0.000 1.154 82 G CA 1.033 46.106 45.100 -0.045 0.000 0.784 82 G HN 0.226 nan 8.290 nan 0.000 0.538 83 T N 1.780 116.314 114.554 -0.034 0.000 2.635 83 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 83 T C 2.396 177.037 174.700 -0.098 0.000 1.040 83 T CA 1.209 63.302 62.100 -0.013 0.000 1.156 83 T CB -0.288 68.556 68.868 -0.041 0.000 0.863 83 T HN 0.158 nan 8.240 nan 0.000 0.430 84 L N 0.713 121.783 121.223 -0.256 0.000 2.093 84 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 84 L C 3.106 179.792 176.870 -0.306 0.000 1.085 84 L CA 1.026 55.568 54.840 -0.496 0.000 0.755 84 L CB -0.749 40.541 42.059 -1.281 0.000 0.904 84 L HN 0.249 nan 8.230 nan 0.000 0.435 85 A N 0.509 123.300 122.820 -0.048 0.000 1.940 85 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 85 A C 2.390 179.989 177.584 0.025 0.000 1.176 85 A CA 1.871 53.997 52.037 0.149 0.000 0.631 85 A CB -1.181 17.881 19.000 0.103 0.000 0.814 85 A HN 0.455 nan 8.150 nan 0.000 0.446 86 G N -0.084 108.710 108.800 -0.009 0.000 2.394 86 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.214 86 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.214 86 G C 1.497 176.369 174.900 -0.047 0.000 1.176 86 G CA 1.090 46.186 45.100 -0.007 0.000 0.786 86 G HN 0.484 nan 8.290 nan 0.000 0.533 87 I N 1.504 122.023 120.570 -0.086 0.000 2.286 87 I HA -0.053 4.115 4.170 -0.003 0.000 0.245 87 I C 3.264 179.155 176.117 -0.378 0.000 1.104 87 I CA 0.883 62.088 61.300 -0.159 0.000 1.397 87 I CB -0.244 37.717 38.000 -0.066 0.000 1.072 87 I HN 0.201 nan 8.210 nan 0.000 0.417 88 A N 1.217 123.731 122.820 -0.511 0.000 1.917 88 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 88 A C 2.329 179.789 177.584 -0.208 0.000 1.182 88 A CA 1.699 53.369 52.037 -0.611 0.000 0.633 88 A CB -0.973 17.993 19.000 -0.056 0.000 0.819 88 A HN 0.388 nan 8.150 nan 0.000 0.448 89 L N -0.331 120.798 121.223 -0.156 0.000 1.994 89 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 89 L C -0.417 176.397 176.870 -0.093 0.000 1.071 89 L CA 1.678 56.413 54.840 -0.175 0.000 0.745 89 L CB -1.338 40.631 42.059 -0.149 0.000 0.892 89 L HN 0.305 nan 8.230 nan 0.000 0.431 90 P HA -0.163 nan 4.420 nan 0.000 0.233 90 P C 1.451 178.751 177.300 -0.001 0.000 1.167 90 P CA 1.006 64.130 63.100 0.039 0.000 0.770 90 P CB -0.046 31.694 31.700 0.067 0.000 0.837 91 F N -0.167 119.617 119.950 -0.277 0.000 2.163 91 F HA -0.043 4.482 4.527 -0.003 0.000 0.297 91 F C 1.698 177.232 175.800 -0.444 0.000 1.094 91 F CA 1.570 59.303 58.000 -0.445 0.000 1.290 91 F CB -0.367 38.153 39.000 -0.801 0.000 1.017 91 F HN -0.276 nan 8.300 nan 0.000 0.483 92 F N -1.573 118.333 119.950 -0.074 0.000 2.505 92 F HA 0.175 4.700 4.527 -0.003 0.000 0.289 92 F C 0.439 176.361 175.800 0.203 0.000 1.101 92 F CA -0.018 57.949 58.000 -0.056 0.000 1.446 92 F CB -0.306 38.612 39.000 -0.136 0.000 1.123 92 F HN -0.330 nan 8.300 nan 0.000 0.564 93 F N 0.783 120.811 119.950 0.130 0.000 2.470 93 F HA 0.347 4.873 4.527 -0.003 0.000 0.329 93 F C 0.377 176.232 175.800 0.092 0.000 1.072 93 F CA -2.225 55.830 58.000 0.092 0.000 0.989 93 F CB 0.098 39.114 39.000 0.027 0.000 1.193 93 F HN -0.243 nan 8.300 nan 0.000 0.481 94 N N 0.489 119.373 118.700 0.308 0.000 2.444 94 N HA -0.032 4.706 4.740 -0.003 0.000 0.255 94 N C -0.694 175.002 175.510 0.311 0.000 1.255 94 N CA -0.278 52.920 53.050 0.246 0.000 0.933 94 N CB 0.230 38.830 38.487 0.189 0.000 1.143 94 N HN 0.581 nan 8.380 nan 0.000 0.453 95 Y N 0.446 120.844 120.300 0.163 0.000 2.610 95 Y HA 0.021 4.569 4.550 -0.003 0.000 0.332 95 Y C 0.060 176.072 175.900 0.188 0.000 1.201 95 Y CA 0.515 58.720 58.100 0.175 0.000 1.465 95 Y CB 0.424 38.949 38.460 0.108 0.000 1.283 95 Y HN 0.472 nan 8.280 nan 0.000 0.563 96 E N 6.843 126.704 120.200 -0.565 0.000 2.367 96 E HA 0.301 4.649 4.350 -0.003 0.000 0.273 96 E C -2.005 174.003 176.600 -0.986 0.000 0.903 96 E CA -2.016 54.006 56.400 -0.630 0.000 0.764 96 E CB 1.952 31.413 29.700 -0.399 0.000 1.252 96 E HN 0.344 nan 8.360 nan 0.000 0.446 97 P HA -0.226 nan 4.420 nan 0.000 0.217 97 P C 0.689 177.912 177.300 -0.129 0.000 1.148 97 P CA 1.372 64.307 63.100 -0.275 0.000 0.828 97 P CB 0.116 31.772 31.700 -0.073 0.000 0.783 98 A N -0.872 121.861 122.820 -0.144 0.000 2.178 98 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 98 A C 2.169 179.914 177.584 0.270 0.000 1.157 98 A CA 1.429 53.468 52.037 0.003 0.000 0.689 98 A CB -1.254 17.642 19.000 -0.174 0.000 0.787 98 A HN 0.108 nan 8.150 nan 0.000 0.465 99 M N -0.660 119.106 119.600 0.276 0.000 2.082 99 M HA -0.167 4.311 4.480 -0.003 0.000 0.258 99 M C 1.497 177.952 176.300 0.257 0.000 1.069 99 M CA 1.796 57.301 55.300 0.342 0.000 1.102 99 M CB -0.520 32.215 32.600 0.225 0.000 1.336 99 M HN 0.262 nan 8.290 nan 0.000 0.404 100 L N -0.197 121.159 121.223 0.222 0.000 2.093 100 L HA 0.027 4.365 4.340 -0.003 0.000 0.208 100 L C 2.565 179.539 176.870 0.173 0.000 1.085 100 L CA 2.004 56.953 54.840 0.182 0.000 0.755 100 L CB -2.053 40.107 42.059 0.168 0.000 0.904 100 L HN 0.493 nan 8.230 nan 0.000 0.435 101 G N -2.073 106.843 108.800 0.193 0.000 2.418 101 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.217 101 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.217 101 G C 1.652 176.701 174.900 0.248 0.000 1.158 101 G CA 0.559 45.773 45.100 0.189 0.000 0.771 101 G HN 0.316 nan 8.290 nan 0.000 0.545 102 Y N 0.936 121.321 120.300 0.143 0.000 2.242 102 Y HA -0.045 4.503 4.550 -0.003 0.000 0.291 102 Y C 2.973 178.898 175.900 0.042 0.000 1.137 102 Y CA 0.655 58.820 58.100 0.108 0.000 1.181 102 Y CB -0.365 38.160 38.460 0.108 0.000 0.989 102 Y HN 0.045 nan 8.280 nan 0.000 0.527 103 V N -0.214 119.764 119.914 0.107 0.000 2.287 103 V HA -0.366 3.752 4.120 -0.003 0.000 0.248 103 V C 2.582 178.694 176.094 0.031 0.000 1.053 103 V CA 1.880 64.199 62.300 0.032 0.000 1.027 103 V CB -1.442 30.420 31.823 0.064 0.000 0.646 103 V HN 0.490 nan 8.190 nan 0.000 0.447 104 A N -0.439 122.422 122.820 0.067 0.000 1.902 104 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 104 A C 2.153 179.764 177.584 0.046 0.000 1.181 104 A CA 2.098 54.175 52.037 0.068 0.000 0.623 104 A CB -0.590 18.460 19.000 0.082 0.000 0.818 104 A HN 0.453 nan 8.150 nan 0.000 0.443 105 L N 0.396 121.632 121.223 0.022 0.000 2.017 105 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 105 L C 1.990 178.843 176.870 -0.028 0.000 1.073 105 L CA 2.511 57.339 54.840 -0.019 0.000 0.745 105 L CB -0.863 41.164 42.059 -0.054 0.000 0.894 105 L HN 0.432 nan 8.230 nan 0.000 0.432 106 N N -0.188 118.453 118.700 -0.098 0.000 2.142 106 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 106 N C 1.847 177.376 175.510 0.032 0.000 1.023 106 N CA 1.435 54.452 53.050 -0.055 0.000 0.852 106 N CB -0.609 37.796 38.487 -0.136 0.000 0.998 106 N HN 0.467 nan 8.380 nan 0.000 0.424 107 G N 0.008 108.827 108.800 0.032 0.000 2.459 107 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 107 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 107 G C 1.606 176.556 174.900 0.083 0.000 1.183 107 G CA 1.298 46.430 45.100 0.053 0.000 0.776 107 G HN 0.487 nan 8.290 nan 0.000 0.552 108 A N 0.174 123.053 122.820 0.099 0.000 1.902 108 A HA 0.050 4.368 4.320 -0.003 0.000 0.217 108 A C 2.243 179.942 177.584 0.192 0.000 1.181 108 A CA 1.443 53.554 52.037 0.124 0.000 0.623 108 A CB -0.599 18.456 19.000 0.092 0.000 0.818 108 A HN 0.436 nan 8.150 nan 0.000 0.443 109 F N 1.487 121.426 119.950 -0.019 0.000 2.171 109 F HA -0.238 4.287 4.527 -0.003 0.000 0.300 109 F C 2.831 178.615 175.800 -0.027 0.000 1.090 109 F CA 1.694 59.675 58.000 -0.031 0.000 1.293 109 F CB -0.068 38.888 39.000 -0.073 0.000 1.013 109 F HN 0.437 nan 8.300 nan 0.000 0.486 110 T N -3.041 111.506 114.554 -0.011 0.000 2.803 110 T HA -0.215 4.133 4.350 -0.003 0.000 0.269 110 T C 1.712 176.370 174.700 -0.070 0.000 1.052 110 T CA 1.870 63.882 62.100 -0.147 0.000 1.136 110 T CB -1.016 67.773 68.868 -0.131 0.000 0.864 110 T HN 0.196 nan 8.240 nan 0.000 0.467 111 T N 2.066 116.668 114.554 0.080 0.000 2.777 111 T HA 0.071 4.419 4.350 -0.003 0.000 0.266 111 T C 1.886 176.743 174.700 0.261 0.000 1.040 111 T CA 1.018 63.265 62.100 0.246 0.000 1.141 111 T CB -0.306 68.742 68.868 0.299 0.000 0.868 111 T HN 0.291 nan 8.240 nan 0.000 0.444 112 I N 1.281 121.973 120.570 0.203 0.000 2.163 112 I HA -0.142 4.027 4.170 -0.003 0.000 0.243 112 I C 2.307 178.495 176.117 0.120 0.000 1.085 112 I CA 1.614 63.033 61.300 0.198 0.000 1.347 112 I CB -1.161 37.015 38.000 0.294 0.000 1.044 112 I HN 0.316 nan 8.210 nan 0.000 0.408 113 I N -0.293 120.270 120.570 -0.011 0.000 2.353 113 I HA -0.278 3.890 4.170 -0.003 0.000 0.248 113 I C 2.589 178.678 176.117 -0.046 0.000 1.119 113 I CA 0.836 62.080 61.300 -0.094 0.000 1.417 113 I CB -0.322 37.496 38.000 -0.304 0.000 1.078 113 I HN 0.190 nan 8.210 nan 0.000 0.421 114 M N 1.643 121.189 119.600 -0.091 0.000 2.082 114 M HA -0.205 4.273 4.480 -0.003 0.000 0.258 114 M C 2.321 178.613 176.300 -0.013 0.000 1.069 114 M CA 2.312 57.508 55.300 -0.174 0.000 1.102 114 M CB -0.558 31.711 32.600 -0.551 0.000 1.336 114 M HN 0.219 nan 8.290 nan 0.000 0.404 115 A N -1.213 121.720 122.820 0.189 0.000 1.902 115 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 115 A C 2.228 179.918 177.584 0.176 0.000 1.181 115 A CA 2.220 54.427 52.037 0.283 0.000 0.623 115 A CB -1.201 17.987 19.000 0.313 0.000 0.818 115 A HN 0.607 nan 8.150 nan 0.000 0.443 116 S N 0.011 115.791 115.700 0.133 0.000 2.359 116 S HA -0.161 4.307 4.470 -0.003 0.000 0.223 116 S C 1.810 176.503 174.600 0.154 0.000 1.039 116 S CA 1.718 59.988 58.200 0.117 0.000 1.042 116 S CB -0.472 62.766 63.200 0.063 0.000 0.915 116 S HN 0.507 nan 8.310 nan 0.000 0.439 117 L N 0.589 121.894 121.223 0.137 0.000 2.179 117 L HA 0.054 4.393 4.340 -0.003 0.000 0.208 117 L C 2.180 179.165 176.870 0.193 0.000 1.096 117 L CA 0.567 55.522 54.840 0.192 0.000 0.779 117 L CB -0.427 41.739 42.059 0.177 0.000 0.922 117 L HN 0.270 nan 8.230 nan 0.000 0.443 118 L N -0.107 121.204 121.223 0.146 0.000 2.083 118 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 118 L C 2.405 179.355 176.870 0.133 0.000 1.083 118 L CA 1.109 56.029 54.840 0.133 0.000 0.752 118 L CB -0.536 41.609 42.059 0.145 0.000 0.899 118 L HN 0.354 nan 8.230 nan 0.000 0.433 119 N N 0.340 119.133 118.700 0.155 0.000 2.084 119 N HA -0.247 4.491 4.740 -0.003 0.000 0.190 119 N C 1.776 177.383 175.510 0.161 0.000 1.030 119 N CA 1.539 54.671 53.050 0.137 0.000 0.849 119 N CB -0.263 38.310 38.487 0.143 0.000 1.012 119 N HN 0.266 nan 8.380 nan 0.000 0.423 120 F N 0.810 120.807 119.950 0.078 0.000 2.060 120 F HA 0.036 4.561 4.527 -0.003 0.000 0.295 120 F C 2.002 177.930 175.800 0.213 0.000 1.120 120 F CA 1.215 59.288 58.000 0.122 0.000 1.205 120 F CB -0.241 38.822 39.000 0.105 0.000 0.986 120 F HN 0.014 nan 8.300 nan 0.000 0.470 121 L N -0.007 121.326 121.223 0.183 0.000 2.376 121 L HA -0.021 4.317 4.340 -0.003 0.000 0.219 121 L C 2.609 179.529 176.870 0.083 0.000 1.133 121 L CA 0.760 55.666 54.840 0.110 0.000 0.816 121 L CB -1.224 40.837 42.059 0.002 0.000 0.933 121 L HN 0.370 nan 8.230 nan 0.000 0.449 122 G N 0.087 108.904 108.800 0.027 0.000 2.470 122 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.220 122 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.220 122 G C 1.608 176.434 174.900 -0.123 0.000 1.121 122 G CA 0.248 45.333 45.100 -0.026 0.000 0.766 122 G HN 0.233 nan 8.290 nan 0.000 0.553 123 K N -0.083 120.159 120.400 -0.263 0.000 2.283 123 K HA -0.038 4.280 4.320 -0.003 0.000 0.202 123 K C 1.522 177.729 176.600 -0.655 0.000 1.048 123 K CA 0.559 56.501 56.287 -0.575 0.000 0.948 123 K CB -0.037 31.863 32.500 -0.999 0.000 0.742 123 K HN 0.595 nan 8.250 nan 0.000 0.458 124 W N 0.395 121.586 121.300 -0.182 0.000 3.008 124 W HA 0.195 4.853 4.660 -0.003 0.000 0.355 124 W C 0.583 176.946 176.519 -0.259 0.000 1.095 124 W CA 0.124 57.347 57.345 -0.204 0.000 1.738 124 W CB 0.177 29.496 29.460 -0.235 0.000 1.091 124 W HN 0.248 nan 8.180 nan 0.000 0.574 125 G N 2.024 110.795 108.800 -0.049 0.000 2.249 125 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.273 125 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.273 125 G C -0.315 174.492 174.900 -0.155 0.000 1.036 125 G CA 0.194 45.245 45.100 -0.082 0.000 0.824 125 G HN 0.019 nan 8.290 nan 0.000 0.504 126 V N 2.075 121.850 119.914 -0.232 0.000 2.427 126 V HA 0.544 4.662 4.120 -0.003 0.000 0.286 126 V C -1.141 174.834 176.094 -0.198 0.000 1.034 126 V CA -1.493 60.578 62.300 -0.381 0.000 0.893 126 V CB 1.812 33.135 31.823 -0.833 0.000 0.982 126 V HN 0.260 nan 8.190 nan 0.000 0.452 127 P HA 0.233 nan 4.420 nan 0.000 0.277 127 P C 0.299 177.741 177.300 0.235 0.000 1.240 127 P CA -0.344 62.778 63.100 0.037 0.000 0.798 127 P CB 1.409 33.117 31.700 0.014 0.000 0.979 128 A N 2.549 125.536 122.820 0.277 0.000 2.066 128 A HA 0.013 4.332 4.320 -0.003 0.000 0.218 128 A C 1.296 179.124 177.584 0.407 0.000 1.157 128 A CA 0.751 53.021 52.037 0.390 0.000 0.670 128 A CB -1.141 17.994 19.000 0.226 0.000 0.804 128 A HN 0.655 nan 8.150 nan 0.000 0.453 129 L N -2.823 118.610 121.223 0.350 0.000 7.010 129 L HA -0.319 4.019 4.340 -0.003 0.000 0.053 129 L C 1.420 178.522 176.870 0.387 0.000 1.604 129 L CA 1.445 56.476 54.840 0.317 0.000 1.640 129 L CB -1.548 40.521 42.059 0.017 0.000 2.749 129 L HN 0.464 nan 8.230 nan 0.000 1.088 130 T N -2.430 112.307 114.554 0.304 0.000 3.235 130 T HA 0.497 4.845 4.350 -0.003 0.000 0.251 130 T C 1.232 175.977 174.700 0.075 0.000 1.060 130 T CA 0.398 62.659 62.100 0.268 0.000 0.949 130 T CB 0.415 69.511 68.868 0.380 0.000 1.020 130 T HN 0.715 nan 8.240 nan 0.000 0.564 131 A N 2.941 125.741 122.820 -0.033 0.000 1.917 131 A HA 0.039 4.358 4.320 -0.003 0.000 0.219 131 A C 0.088 177.596 177.584 -0.126 0.000 1.182 131 A CA 1.182 53.184 52.037 -0.058 0.000 0.633 131 A CB -1.553 17.513 19.000 0.109 0.000 0.819 131 A HN 0.472 nan 8.150 nan 0.000 0.448 132 P HA -0.169 nan 4.420 nan 0.000 0.215 132 P C 1.533 178.664 177.300 -0.282 0.000 1.157 132 P CA 1.206 64.168 63.100 -0.231 0.000 0.868 132 P CB -0.209 31.345 31.700 -0.244 0.000 0.788 133 F N 0.509 120.273 119.950 -0.311 0.000 2.095 133 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 133 F C 1.813 177.411 175.800 -0.337 0.000 1.104 133 F CA 1.513 59.346 58.000 -0.278 0.000 1.232 133 F CB -1.178 37.705 39.000 -0.195 0.000 0.987 133 F HN -0.286 nan 8.300 nan 0.000 0.475 134 V N 0.979 120.290 119.914 -1.004 0.000 2.358 134 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 134 V C 2.552 177.855 176.094 -1.320 0.000 1.047 134 V CA 1.974 63.433 62.300 -1.401 0.000 1.035 134 V CB -0.671 30.518 31.823 -1.056 0.000 0.658 134 V HN 0.420 nan 8.190 nan 0.000 0.452 135 L N -0.087 120.612 121.223 -0.873 0.000 2.072 135 L HA -0.066 4.272 4.340 -0.003 0.000 0.205 135 L C 2.716 179.261 176.870 -0.541 0.000 1.079 135 L CA 1.395 55.849 54.840 -0.643 0.000 0.752 135 L CB -0.784 41.021 42.059 -0.423 0.000 0.906 135 L HN 0.337 nan 8.230 nan 0.000 0.436 136 A N -0.186 122.264 122.820 -0.617 0.000 1.873 136 A HA -0.177 4.141 4.320 -0.003 0.000 0.215 136 A C 2.374 179.787 177.584 -0.285 0.000 1.186 136 A CA 2.284 53.997 52.037 -0.540 0.000 0.616 136 A CB -0.901 17.741 19.000 -0.595 0.000 0.823 136 A HN 0.364 nan 8.150 nan 0.000 0.442 137 T N -1.274 113.032 114.554 -0.412 0.000 2.708 137 T HA -0.171 4.178 4.350 -0.003 0.000 0.266 137 T C 1.599 176.142 174.700 -0.262 0.000 1.037 137 T CA 1.287 63.185 62.100 -0.337 0.000 1.146 137 T CB -0.337 68.247 68.868 -0.473 0.000 0.865 137 T HN 0.632 nan 8.240 nan 0.000 0.435 138 W N 1.552 122.485 121.300 -0.610 0.000 2.317 138 W HA -0.004 4.654 4.660 -0.003 0.000 0.318 138 W C 2.143 178.109 176.519 -0.922 0.000 1.227 138 W CA 0.240 56.979 57.345 -1.010 0.000 1.269 138 W CB -1.481 27.214 29.460 -1.274 0.000 1.155 138 W HN 0.258 nan 8.180 nan 0.000 0.484 139 L N -0.497 120.550 121.223 -0.294 0.000 2.083 139 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 139 L C 2.301 179.183 176.870 0.020 0.000 1.083 139 L CA 0.942 55.721 54.840 -0.100 0.000 0.752 139 L CB -0.843 41.270 42.059 0.090 0.000 0.899 139 L HN -0.059 nan 8.230 nan 0.000 0.433 140 L N -1.496 119.734 121.223 0.012 0.000 2.418 140 L HA -0.056 4.282 4.340 -0.003 0.000 0.218 140 L C 2.217 179.240 176.870 0.255 0.000 1.125 140 L CA 0.773 55.672 54.840 0.098 0.000 0.835 140 L CB -0.143 41.820 42.059 -0.159 0.000 0.953 140 L HN 0.382 nan 8.230 nan 0.000 0.454 141 M N -1.666 118.025 119.600 0.151 0.000 2.556 141 M HA 0.012 4.490 4.480 -0.003 0.000 0.264 141 M C 2.030 178.597 176.300 0.445 0.000 1.163 141 M CA 0.835 56.313 55.300 0.298 0.000 1.186 141 M CB -0.016 32.614 32.600 0.050 0.000 1.321 141 M HN 0.011 nan 8.290 nan 0.000 0.485 142 F N 0.917 120.939 119.950 0.121 0.000 2.154 142 F HA -0.093 4.432 4.527 -0.003 0.000 0.301 142 F C 2.438 178.312 175.800 0.123 0.000 1.087 142 F CA 1.413 59.465 58.000 0.086 0.000 1.274 142 F CB -1.693 37.319 39.000 0.019 0.000 1.009 142 F HN 0.163 nan 8.300 nan 0.000 0.485 143 G N -1.039 107.950 108.800 0.315 0.000 2.920 143 G HA2 0.024 3.982 3.960 -0.003 0.000 0.208 143 G HA3 0.024 3.982 3.960 -0.003 0.000 0.208 143 G C 1.775 176.741 174.900 0.110 0.000 1.159 143 G CA 0.553 45.778 45.100 0.209 0.000 0.784 143 G HN 0.288 nan 8.290 nan 0.000 0.535 144 V N 0.157 120.085 119.914 0.023 0.000 2.469 144 V HA -0.215 3.903 4.120 -0.003 0.000 0.251 144 V C 2.238 178.163 176.094 -0.282 0.000 1.064 144 V CA 1.607 63.774 62.300 -0.221 0.000 1.066 144 V CB -0.471 31.060 31.823 -0.488 0.000 0.667 144 V HN 0.567 nan 8.190 nan 0.000 0.461 145 Y N 0.203 120.497 120.300 -0.010 0.000 2.509 145 Y HA 0.004 4.552 4.550 -0.003 0.000 0.293 145 Y C 2.404 178.292 175.900 -0.021 0.000 1.133 145 Y CA 1.172 59.258 58.100 -0.022 0.000 1.283 145 Y CB -0.160 38.291 38.460 -0.014 0.000 1.001 145 Y HN 0.251 nan 8.280 nan 0.000 0.555 146 K N -0.459 120.010 120.400 0.115 0.000 2.367 146 K HA 0.298 4.616 4.320 -0.003 0.000 0.195 146 K C -0.265 176.344 176.600 0.014 0.000 1.060 146 K CA 0.271 56.598 56.287 0.067 0.000 1.022 146 K CB 0.636 33.183 32.500 0.078 0.000 0.894 146 K HN 0.117 nan 8.250 nan 0.000 0.540 147 L N 1.195 122.409 121.223 -0.015 0.000 2.401 147 L HA 0.248 4.586 4.340 -0.003 0.000 0.263 147 L C 0.041 176.823 176.870 -0.146 0.000 1.004 147 L CA -0.258 54.549 54.840 -0.056 0.000 0.881 147 L CB 1.967 44.020 42.059 -0.011 0.000 1.219 147 L HN -0.095 nan 8.230 nan 0.000 0.441 148 S N 1.407 116.992 115.700 -0.191 0.000 2.710 148 S HA 0.009 4.477 4.470 -0.003 0.000 0.224 148 S C 1.505 175.793 174.600 -0.519 0.000 0.948 148 S CA -0.208 57.795 58.200 -0.328 0.000 0.949 148 S CB -0.013 63.071 63.200 -0.194 0.000 0.778 148 S HN 0.533 nan 8.310 nan 0.000 0.498 149 L N 1.012 121.950 121.223 -0.475 0.000 2.013 149 L HA 0.048 4.386 4.340 -0.003 0.000 0.212 149 L C 0.051 176.343 176.870 -0.964 0.000 1.073 149 L CA 1.884 56.314 54.840 -0.684 0.000 0.753 149 L CB -0.320 41.285 42.059 -0.758 0.000 0.890 149 L HN 0.179 nan 8.230 nan 0.000 0.432 150 F N -1.742 117.868 119.950 -0.566 0.000 2.450 150 F HA 0.441 4.966 4.527 -0.003 0.000 0.328 150 F C 0.028 175.314 175.800 -0.856 0.000 1.068 150 F CA -0.561 57.095 58.000 -0.574 0.000 1.007 150 F CB 0.842 39.604 39.000 -0.397 0.000 1.251 150 F HN -0.114 nan 8.300 nan 0.000 0.492 151 H N 0.800 119.754 119.070 -0.193 0.000 2.609 151 H HA 0.328 4.882 4.556 -0.003 0.000 0.344 151 H C -2.481 172.665 175.328 -0.304 0.000 1.040 151 H CA -1.891 54.005 56.048 -0.254 0.000 1.216 151 H CB 1.526 31.217 29.762 -0.118 0.000 1.529 151 H HN 0.227 nan 8.280 nan 0.000 0.519 152 P HA 0.071 nan 4.420 nan 0.000 0.271 152 P C 0.565 177.935 177.300 0.115 0.000 1.218 152 P CA -0.188 62.850 63.100 -0.104 0.000 0.780 152 P CB 1.000 32.631 31.700 -0.116 0.000 0.901 153 G N 1.003 109.944 108.800 0.235 0.000 2.621 153 G HA2 0.316 4.274 3.960 -0.003 0.000 0.271 153 G HA3 0.316 4.274 3.960 -0.003 0.000 0.271 153 G C 1.152 176.131 174.900 0.131 0.000 1.236 153 G CA -0.042 45.146 45.100 0.148 0.000 0.958 153 G HN 0.483 nan 8.290 nan 0.000 0.512 154 A N -0.527 122.342 122.820 0.082 0.000 2.172 154 A HA 0.069 4.387 4.320 -0.003 0.000 0.216 154 A C 2.227 179.872 177.584 0.102 0.000 1.154 154 A CA 0.571 52.656 52.037 0.078 0.000 0.701 154 A CB -0.301 18.727 19.000 0.046 0.000 0.789 154 A HN 0.503 nan 8.150 nan 0.000 0.465 155 L N -0.754 120.543 121.223 0.124 0.000 2.362 155 L HA 0.022 4.360 4.340 -0.003 0.000 0.219 155 L C 0.282 177.290 176.870 0.230 0.000 1.134 155 L CA 0.639 55.591 54.840 0.186 0.000 0.807 155 L CB -0.283 41.926 42.059 0.250 0.000 0.927 155 L HN 0.310 nan 8.230 nan 0.000 0.447 156 I N 0.811 121.517 120.570 0.226 0.000 2.307 156 I HA 0.292 4.461 4.170 -0.003 0.000 0.287 156 I C -0.076 176.159 176.117 0.197 0.000 1.054 156 I CA -0.104 61.328 61.300 0.220 0.000 1.218 156 I CB 0.981 39.137 38.000 0.260 0.000 1.398 156 I HN -0.065 nan 8.210 nan 0.000 0.475 157 A N 7.783 130.701 122.820 0.164 0.000 2.679 157 A HA 0.619 4.937 4.320 -0.003 0.000 0.288 157 A C -2.714 174.916 177.584 0.076 0.000 1.160 157 A CA -1.212 50.899 52.037 0.124 0.000 0.763 157 A CB 0.380 19.437 19.000 0.095 0.000 1.270 157 A HN 0.333 nan 8.150 nan 0.000 0.417 158 P HA 0.409 nan 4.420 nan 0.000 0.263 158 P C -0.111 177.169 177.300 -0.034 0.000 1.195 158 P CA 0.544 63.618 63.100 -0.042 0.000 0.762 158 P CB 1.087 32.688 31.700 -0.166 0.000 0.799 159 A N 3.327 126.129 122.820 -0.030 0.000 2.574 159 A HA 0.507 4.825 4.320 -0.003 0.000 0.297 159 A C -0.957 176.612 177.584 -0.025 0.000 1.062 159 A CA -0.763 51.261 52.037 -0.021 0.000 0.686 159 A CB 0.906 19.908 19.000 0.003 0.000 1.285 159 A HN 0.405 nan 8.150 nan 0.000 0.403 160 L N 2.856 124.065 121.223 -0.025 0.000 2.456 160 L HA 0.290 4.628 4.340 -0.003 0.000 0.272 160 L C -1.520 175.347 176.870 -0.006 0.000 1.189 160 L CA -1.270 53.558 54.840 -0.021 0.000 0.846 160 L CB 0.362 42.409 42.059 -0.021 0.000 1.111 160 L HN 0.570 nan 8.230 nan 0.000 0.475 161 P HA 0.167 nan 4.420 nan 0.000 0.272 161 P C -0.942 176.364 177.300 0.011 0.000 1.223 161 P CA -0.282 62.825 63.100 0.011 0.000 0.784 161 P CB 1.273 32.981 31.700 0.013 0.000 0.923 162 S N -0.393 115.318 115.700 0.019 0.000 2.588 162 S HA 0.442 4.910 4.470 -0.003 0.000 0.269 162 S C -0.117 174.498 174.600 0.024 0.000 1.157 162 S CA -0.876 57.334 58.200 0.017 0.000 0.824 162 S CB 0.436 63.644 63.200 0.014 0.000 1.126 162 S HN 0.166 nan 8.310 nan 0.000 0.464 169 M N 0.733 120.334 119.600 0.003 0.000 2.319 169 M HA 0.254 4.732 4.480 -0.003 0.000 0.265 169 M C 1.329 177.618 176.300 -0.018 0.000 1.068 169 M CA 1.703 56.996 55.300 -0.011 0.000 1.118 169 M CB -1.565 31.017 32.600 -0.030 0.000 1.395 169 M HN 0.658 nan 8.290 nan 0.000 0.435 170 G N 0.502 109.295 108.800 -0.011 0.000 2.645 170 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.239 170 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.239 170 G C -0.497 174.391 174.900 -0.020 0.000 1.331 170 G CA -0.132 44.962 45.100 -0.010 0.000 0.890 170 G HN 0.366 nan 8.290 nan 0.000 0.572 171 T N -0.179 114.364 114.554 -0.018 0.000 2.937 171 T HA 0.539 4.887 4.350 -0.003 0.000 0.297 171 T C 0.005 174.693 174.700 -0.019 0.000 0.991 171 T CA -0.271 61.819 62.100 -0.015 0.000 0.990 171 T CB 1.924 70.791 68.868 -0.002 0.000 0.991 171 T HN 1.064 nan 8.240 nan 0.000 0.440 172 V N 4.551 124.451 119.914 -0.022 0.000 2.508 172 V HA 0.550 4.668 4.120 -0.003 0.000 0.281 172 V C 0.918 177.038 176.094 0.042 0.000 1.041 172 V CA -0.116 62.168 62.300 -0.027 0.000 1.016 172 V CB 0.566 32.373 31.823 -0.026 0.000 0.984 172 V HN 1.156 nan 8.190 nan 0.000 0.478 173 T N 1.219 115.806 114.554 0.055 0.000 2.716 173 T HA 0.546 4.894 4.350 -0.003 0.000 0.286 173 T C 1.263 176.101 174.700 0.229 0.000 1.052 173 T CA -0.016 62.155 62.100 0.118 0.000 1.024 173 T CB 1.419 70.329 68.868 0.071 0.000 1.349 173 T HN 0.609 nan 8.240 nan 0.000 0.525 174 G N -0.174 108.751 108.800 0.209 0.000 2.469 174 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.220 174 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.220 174 G C 1.461 176.496 174.900 0.225 0.000 1.136 174 G CA 0.908 46.153 45.100 0.242 0.000 0.759 174 G HN 0.808 nan 8.290 nan 0.000 0.562 175 R N -0.101 120.479 120.500 0.134 0.000 2.091 175 R HA -0.103 4.235 4.340 -0.003 0.000 0.238 175 R C 2.681 179.022 176.300 0.067 0.000 1.136 175 R CA 1.831 57.989 56.100 0.097 0.000 0.959 175 R CB -0.610 29.728 30.300 0.063 0.000 0.856 175 R HN 0.353 nan 8.270 nan 0.000 0.437 176 T N 0.433 114.987 114.554 -0.000 0.000 2.721 176 T HA -0.184 4.164 4.350 -0.003 0.000 0.268 176 T C 1.357 175.921 174.700 -0.228 0.000 1.038 176 T CA 1.757 63.755 62.100 -0.171 0.000 1.145 176 T CB -0.263 68.377 68.868 -0.380 0.000 0.858 176 T HN 0.200 nan 8.240 nan 0.000 0.459 177 F N 0.272 120.239 119.950 0.028 0.000 2.262 177 F HA 0.200 4.727 4.527 -0.001 0.000 0.292 177 F C 2.464 178.274 175.800 0.016 0.000 1.081 177 F CA 0.487 58.494 58.000 0.012 0.000 1.355 177 F CB -0.366 38.636 39.000 0.005 0.000 1.069 177 F HN 0.019 nan 8.300 nan 0.000 0.506 178 M N -0.200 119.542 119.600 0.237 0.000 2.156 178 M HA -0.128 4.350 4.480 -0.003 0.000 0.264 178 M C 2.136 178.576 176.300 0.233 0.000 1.067 178 M CA 1.428 56.863 55.300 0.225 0.000 1.131 178 M CB -1.202 31.529 32.600 0.219 0.000 1.368 178 M HN 0.221 nan 8.290 nan 0.000 0.416 179 E N 0.323 120.619 120.200 0.160 0.000 2.047 179 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 179 E C 2.110 178.774 176.600 0.106 0.000 0.987 179 E CA 1.294 57.776 56.400 0.136 0.000 0.799 179 E CB -0.172 29.581 29.700 0.088 0.000 0.752 179 E HN 0.488 nan 8.360 nan 0.000 0.449 180 G N 1.629 110.461 108.800 0.054 0.000 2.446 180 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.217 180 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.217 180 G C 1.494 176.404 174.900 0.016 0.000 1.168 180 G CA 1.021 46.136 45.100 0.025 0.000 0.771 180 G HN 0.306 nan 8.290 nan 0.000 0.551 181 L N -0.249 120.955 121.223 -0.032 0.000 1.956 181 L HA -0.005 4.333 4.340 -0.003 0.000 0.216 181 L C 2.541 179.273 176.870 -0.230 0.000 1.073 181 L CA 1.939 56.658 54.840 -0.201 0.000 0.762 181 L CB -0.793 41.014 42.059 -0.420 0.000 0.889 181 L HN 0.206 nan 8.230 nan 0.000 0.433 182 F N -0.396 119.580 119.950 0.044 0.000 2.416 182 F HA 0.021 4.546 4.527 -0.004 0.000 0.296 182 F C 2.332 178.130 175.800 -0.003 0.000 1.099 182 F CA 0.843 58.855 58.000 0.020 0.000 1.427 182 F CB -0.508 38.495 39.000 0.005 0.000 1.079 182 F HN 0.032 nan 8.300 nan 0.000 0.536 183 K N 0.058 120.554 120.400 0.160 0.000 2.217 183 K HA -0.023 4.295 4.320 -0.003 0.000 0.202 183 K C 2.402 179.046 176.600 0.072 0.000 1.051 183 K CA 0.882 57.219 56.287 0.083 0.000 0.952 183 K CB -0.637 31.910 32.500 0.079 0.000 0.736 183 K HN 0.345 nan 8.250 nan 0.000 0.453 184 G N 1.078 109.930 108.800 0.086 0.000 2.418 184 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 184 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 184 G C 1.539 176.503 174.900 0.107 0.000 1.158 184 G CA 0.675 45.842 45.100 0.112 0.000 0.771 184 G HN 0.078 nan 8.290 nan 0.000 0.545 185 V N 1.380 121.345 119.914 0.085 0.000 2.283 185 V HA 0.016 4.135 4.120 -0.003 0.000 0.243 185 V C 3.165 179.329 176.094 0.117 0.000 1.039 185 V CA 1.826 64.195 62.300 0.115 0.000 1.016 185 V CB -1.136 30.792 31.823 0.176 0.000 0.650 185 V HN 0.411 nan 8.190 nan 0.000 0.449 186 G N -0.356 108.458 108.800 0.023 0.000 2.469 186 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 186 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 186 G C 1.429 176.247 174.900 -0.136 0.000 1.136 186 G CA 0.687 45.703 45.100 -0.140 0.000 0.759 186 G HN 0.472 nan 8.290 nan 0.000 0.562 187 E N 0.312 120.414 120.200 -0.163 0.000 2.418 187 E HA -0.004 4.344 4.350 -0.003 0.000 0.197 187 E C 2.698 178.867 176.600 -0.717 0.000 1.026 187 E CA 0.057 56.196 56.400 -0.435 0.000 0.862 187 E CB -0.007 29.453 29.700 -0.400 0.000 0.799 187 E HN 0.332 nan 8.360 nan 0.000 0.518 188 V N 1.002 120.707 119.914 -0.348 0.000 2.380 188 V HA -0.226 3.892 4.120 -0.003 0.000 0.251 188 V C 1.925 177.645 176.094 -0.623 0.000 1.063 188 V CA 1.548 63.624 62.300 -0.374 0.000 1.055 188 V CB -0.334 31.351 31.823 -0.230 0.000 0.657 188 V HN 0.320 nan 8.190 nan 0.000 0.455 189 M N -1.296 118.022 119.600 -0.469 0.000 2.771 189 M HA 0.328 4.806 4.480 -0.003 0.000 0.341 189 M C -0.195 175.913 176.300 -0.320 0.000 1.226 189 M CA -0.237 54.819 55.300 -0.408 0.000 0.955 189 M CB 0.483 32.995 32.600 -0.146 0.000 1.318 189 M HN 0.276 nan 8.290 nan 0.000 0.514 190 F N 0.224 119.842 119.950 -0.554 0.000 3.091 190 F HA -0.235 4.290 4.527 -0.003 0.000 0.288 190 F C 0.037 175.528 175.800 -0.515 0.000 0.907 190 F CA 0.363 57.830 58.000 -0.888 0.000 1.028 190 F CB -2.113 36.076 39.000 -1.352 0.000 1.022 190 F HN 0.352 nan 8.300 nan 0.000 0.665 191 Q N 0.927 120.606 119.800 -0.201 0.000 2.462 191 Q HA 0.221 4.560 4.340 -0.003 0.000 0.247 191 Q C -0.117 175.835 176.000 -0.081 0.000 1.044 191 Q CA -0.319 55.420 55.803 -0.106 0.000 0.803 191 Q CB 1.222 29.855 28.738 -0.175 0.000 1.190 191 Q HN 0.294 nan 8.270 nan 0.000 0.507 192 D N 2.982 123.390 120.400 0.013 0.000 2.671 192 D HA 0.019 4.657 4.640 -0.003 0.000 0.228 192 D C -0.684 175.631 176.300 0.025 0.000 1.102 192 D CA 0.265 54.291 54.000 0.042 0.000 1.044 192 D CB -0.075 40.789 40.800 0.107 0.000 1.113 192 D HN 0.187 nan 8.370 nan 0.000 0.480 193 N N 3.059 121.757 118.700 -0.002 0.000 2.648 193 N HA 0.066 4.804 4.740 -0.003 0.000 0.272 193 N C 0.754 176.260 175.510 -0.007 0.000 1.118 193 N CA -0.443 52.612 53.050 0.009 0.000 0.973 193 N CB 0.942 39.440 38.487 0.017 0.000 1.565 193 N HN 0.111 nan 8.380 nan 0.000 0.542 194 I N 1.887 122.472 120.570 0.025 0.000 2.127 194 I HA -0.266 3.902 4.170 -0.003 0.000 0.241 194 I C 2.010 178.065 176.117 -0.104 0.000 1.075 194 I CA 1.224 62.535 61.300 0.018 0.000 1.334 194 I CB 0.085 38.102 38.000 0.029 0.000 1.040 194 I HN 0.358 nan 8.210 nan 0.000 0.405 195 V N 0.370 120.224 119.914 -0.101 0.000 2.343 195 V HA -0.274 3.844 4.120 -0.003 0.000 0.247 195 V C 2.494 178.421 176.094 -0.279 0.000 1.051 195 V CA 2.425 64.590 62.300 -0.224 0.000 1.036 195 V CB -1.095 30.582 31.823 -0.244 0.000 0.654 195 V HN 0.477 nan 8.190 nan 0.000 0.451 196 T N 0.638 115.069 114.554 -0.206 0.000 2.665 196 T HA -0.180 4.169 4.350 -0.003 0.000 0.268 196 T C 1.942 176.275 174.700 -0.612 0.000 1.035 196 T CA 1.749 63.612 62.100 -0.395 0.000 1.151 196 T CB -0.755 67.875 68.868 -0.397 0.000 0.862 196 T HN 0.636 nan 8.240 nan 0.000 0.438 197 G N 0.955 109.541 108.800 -0.356 0.000 2.440 197 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.218 197 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.218 197 G C 1.712 176.673 174.900 0.100 0.000 1.154 197 G CA 0.935 45.977 45.100 -0.096 0.000 0.767 197 G HN 0.441 nan 8.290 nan 0.000 0.552 198 V N 1.254 121.110 119.914 -0.097 0.000 2.255 198 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 198 V C 2.801 178.895 176.094 0.001 0.000 1.051 198 V CA 1.775 63.974 62.300 -0.168 0.000 1.018 198 V CB -0.506 31.042 31.823 -0.458 0.000 0.641 198 V HN 0.402 nan 8.190 nan 0.000 0.445 199 I N -0.830 119.713 120.570 -0.045 0.000 2.145 199 I HA -0.296 3.872 4.170 -0.003 0.000 0.244 199 I C 2.408 178.725 176.117 0.333 0.000 1.075 199 I CA 1.794 63.139 61.300 0.076 0.000 1.332 199 I CB -0.500 37.517 38.000 0.028 0.000 1.033 199 I HN 0.209 nan 8.210 nan 0.000 0.410 200 F N 0.467 120.515 119.950 0.163 0.000 2.126 200 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 200 F C 2.523 178.504 175.800 0.301 0.000 1.096 200 F CA 1.148 59.342 58.000 0.324 0.000 1.255 200 F CB -1.418 37.653 39.000 0.119 0.000 0.997 200 F HN -0.110 nan 8.300 nan 0.000 0.479 201 V N -0.719 119.432 119.914 0.395 0.000 2.358 201 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 201 V C 2.447 178.651 176.094 0.183 0.000 1.047 201 V CA 1.282 63.747 62.300 0.275 0.000 1.035 201 V CB -0.842 31.153 31.823 0.288 0.000 0.658 201 V HN 0.131 nan 8.190 nan 0.000 0.452 202 V N 0.476 120.480 119.914 0.149 0.000 2.287 202 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 202 V C 2.757 178.874 176.094 0.039 0.000 1.053 202 V CA 2.130 64.475 62.300 0.076 0.000 1.027 202 V CB -1.251 30.599 31.823 0.043 0.000 0.646 202 V HN 0.565 nan 8.190 nan 0.000 0.447 203 A N 0.003 122.851 122.820 0.046 0.000 1.917 203 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 203 A C 2.160 179.623 177.584 -0.201 0.000 1.182 203 A CA 2.309 54.266 52.037 -0.134 0.000 0.633 203 A CB -0.620 18.203 19.000 -0.295 0.000 0.819 203 A HN 0.548 nan 8.150 nan 0.000 0.448 204 I N -1.026 119.507 120.570 -0.061 0.000 2.252 204 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 204 I C 2.366 178.472 176.117 -0.019 0.000 1.102 204 I CA 1.091 62.373 61.300 -0.030 0.000 1.385 204 I CB -0.332 37.729 38.000 0.102 0.000 1.064 204 I HN 0.377 nan 8.210 nan 0.000 0.414 205 L N 0.601 121.832 121.223 0.014 0.000 2.081 205 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 205 L C 2.453 179.312 176.870 -0.018 0.000 1.080 205 L CA 1.740 56.587 54.840 0.011 0.000 0.754 205 L CB -0.446 41.630 42.059 0.027 0.000 0.893 205 L HN -0.000 nan 8.230 nan 0.000 0.433 206 V N 0.034 119.923 119.914 -0.042 0.000 2.324 206 V HA -0.342 3.776 4.120 -0.003 0.000 0.250 206 V C 2.402 178.460 176.094 -0.061 0.000 1.060 206 V CA 2.228 64.494 62.300 -0.057 0.000 1.042 206 V CB -0.883 30.891 31.823 -0.082 0.000 0.650 206 V HN 0.634 nan 8.190 nan 0.000 0.450 207 N N -0.876 117.777 118.700 -0.077 0.000 2.336 207 N HA -0.027 4.711 4.740 -0.003 0.000 0.177 207 N C 0.559 176.041 175.510 -0.047 0.000 1.018 207 N CA 1.000 54.007 53.050 -0.072 0.000 0.878 207 N CB 0.461 38.888 38.487 -0.101 0.000 0.997 207 N HN 0.403 nan 8.380 nan 0.000 0.433 208 S N -0.544 115.137 115.700 -0.031 0.000 2.626 208 S HA 0.290 4.758 4.470 -0.003 0.000 0.275 208 S C 0.216 174.826 174.600 0.016 0.000 1.175 208 S CA -0.817 57.377 58.200 -0.010 0.000 0.982 208 S CB 0.965 64.155 63.200 -0.016 0.000 1.093 208 S HN 0.257 nan 8.310 nan 0.000 0.472 209 R N 3.696 124.209 120.500 0.021 0.000 2.075 209 R HA 0.030 4.368 4.340 -0.003 0.000 0.232 209 R C 1.516 177.854 176.300 0.063 0.000 1.126 209 R CA 1.732 57.852 56.100 0.034 0.000 0.963 209 R CB -0.389 29.924 30.300 0.022 0.000 0.858 209 R HN 0.852 nan 8.270 nan 0.000 0.435 210 I N 0.534 121.153 120.570 0.081 0.000 2.226 210 I HA -0.242 3.927 4.170 -0.003 0.000 0.245 210 I C 2.251 178.517 176.117 0.248 0.000 1.100 210 I CA 1.276 62.673 61.300 0.162 0.000 1.374 210 I CB -0.197 37.897 38.000 0.156 0.000 1.057 210 I HN 0.126 nan 8.210 nan 0.000 0.413 211 S N 0.526 116.310 115.700 0.139 0.000 2.423 211 S HA -0.084 4.384 4.470 -0.003 0.000 0.231 211 S C 2.196 176.889 174.600 0.155 0.000 1.014 211 S CA 1.140 59.418 58.200 0.130 0.000 0.965 211 S CB -0.217 63.006 63.200 0.038 0.000 0.785 211 S HN 0.535 nan 8.310 nan 0.000 0.495 212 A N 0.974 123.865 122.820 0.119 0.000 1.930 212 A HA 0.045 4.363 4.320 -0.003 0.000 0.217 212 A C 2.064 179.710 177.584 0.103 0.000 1.175 212 A CA 0.976 53.079 52.037 0.110 0.000 0.627 212 A CB -0.568 18.483 19.000 0.084 0.000 0.815 212 A HN 0.415 nan 8.150 nan 0.000 0.443 213 L N -1.927 119.349 121.223 0.088 0.000 2.093 213 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 213 L C 2.182 179.037 176.870 -0.025 0.000 1.085 213 L CA 1.589 56.433 54.840 0.007 0.000 0.755 213 L CB -0.401 41.626 42.059 -0.052 0.000 0.904 213 L HN 0.404 nan 8.230 nan 0.000 0.435 214 F N -1.034 118.939 119.950 0.040 0.000 2.259 214 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 214 F C 2.381 178.197 175.800 0.026 0.000 1.088 214 F CA 0.963 58.991 58.000 0.046 0.000 1.358 214 F CB -0.666 38.359 39.000 0.042 0.000 1.040 214 F HN 0.119 nan 8.300 nan 0.000 0.505 215 A N -0.237 122.697 122.820 0.190 0.000 1.883 215 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 215 A C 2.354 179.971 177.584 0.055 0.000 1.186 215 A CA 2.023 54.128 52.037 0.115 0.000 0.624 215 A CB -1.203 17.870 19.000 0.123 0.000 0.822 215 A HN 0.157 nan 8.150 nan 0.000 0.444 216 V N 0.142 120.071 119.914 0.026 0.000 2.295 216 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 216 V C 2.444 178.506 176.094 -0.054 0.000 1.049 216 V CA 2.087 64.361 62.300 -0.044 0.000 1.024 216 V CB -0.693 31.100 31.823 -0.050 0.000 0.648 216 V HN 0.576 nan 8.190 nan 0.000 0.447 217 I N 0.628 121.166 120.570 -0.054 0.000 2.163 217 I HA -0.196 3.972 4.170 -0.003 0.000 0.243 217 I C 2.627 178.739 176.117 -0.008 0.000 1.085 217 I CA 1.799 63.065 61.300 -0.056 0.000 1.347 217 I CB -1.029 36.887 38.000 -0.140 0.000 1.044 217 I HN 0.407 nan 8.210 nan 0.000 0.408 218 G N -0.347 108.473 108.800 0.034 0.000 2.491 218 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.218 218 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.218 218 G C 1.779 176.682 174.900 0.006 0.000 1.180 218 G CA 1.189 46.309 45.100 0.033 0.000 0.774 218 G HN 0.388 nan 8.290 nan 0.000 0.562 219 S N -0.091 115.608 115.700 -0.001 0.000 2.370 219 S HA -0.046 4.422 4.470 -0.003 0.000 0.226 219 S C 2.466 177.063 174.600 -0.004 0.000 1.033 219 S CA 1.319 59.514 58.200 -0.007 0.000 1.011 219 S CB -0.291 62.888 63.200 -0.036 0.000 0.852 219 S HN 0.339 nan 8.310 nan 0.000 0.457 220 L N 0.724 121.939 121.223 -0.013 0.000 2.027 220 L HA -0.066 4.272 4.340 -0.003 0.000 0.206 220 L C 2.486 179.373 176.870 0.028 0.000 1.074 220 L CA 1.058 55.908 54.840 0.016 0.000 0.745 220 L CB -0.602 41.458 42.059 0.001 0.000 0.898 220 L HN 0.224 nan 8.230 nan 0.000 0.433 221 V N 0.152 120.070 119.914 0.007 0.000 2.332 221 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 221 V C 2.598 178.693 176.094 0.002 0.000 1.055 221 V CA 2.057 64.356 62.300 -0.002 0.000 1.038 221 V CB -1.278 30.531 31.823 -0.024 0.000 0.651 221 V HN 0.588 nan 8.190 nan 0.000 0.450 222 G N -0.543 108.262 108.800 0.009 0.000 2.433 222 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.216 222 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.216 222 G C 1.647 176.573 174.900 0.044 0.000 1.186 222 G CA 1.125 46.243 45.100 0.030 0.000 0.779 222 G HN 0.446 nan 8.290 nan 0.000 0.543 223 L N -0.083 121.165 121.223 0.043 0.000 1.978 223 L HA -0.196 4.142 4.340 -0.003 0.000 0.218 223 L C 2.845 179.703 176.870 -0.020 0.000 1.075 223 L CA 1.996 56.846 54.840 0.017 0.000 0.767 223 L CB -0.447 41.620 42.059 0.014 0.000 0.890 223 L HN 0.293 nan 8.230 nan 0.000 0.434 224 C N -0.880 118.437 119.300 0.028 0.000 2.450 224 C HA -0.103 4.355 4.460 -0.003 0.000 0.279 224 C C 2.720 177.709 174.990 -0.001 0.000 1.335 224 C CA 1.218 60.264 59.018 0.047 0.000 1.749 224 C CB -0.825 26.986 27.740 0.119 0.000 1.963 224 C HN 0.645 nan 8.230 nan 0.000 0.501 225 T N 1.100 115.642 114.554 -0.020 0.000 2.665 225 T HA -0.220 4.128 4.350 -0.003 0.000 0.268 225 T C 2.055 176.693 174.700 -0.103 0.000 1.035 225 T CA 1.932 64.005 62.100 -0.046 0.000 1.151 225 T CB -0.438 68.407 68.868 -0.038 0.000 0.862 225 T HN 0.651 nan 8.240 nan 0.000 0.438 226 A N 0.857 123.566 122.820 -0.186 0.000 1.933 226 A HA 0.019 4.338 4.320 -0.003 0.000 0.218 226 A C 2.326 179.768 177.584 -0.235 0.000 1.175 226 A CA 1.183 52.984 52.037 -0.393 0.000 0.628 226 A CB -0.761 17.786 19.000 -0.755 0.000 0.814 226 A HN 0.485 nan 8.150 nan 0.000 0.444 227 L N -0.719 120.424 121.223 -0.133 0.000 2.027 227 L HA -0.143 4.195 4.340 -0.003 0.000 0.206 227 L C 2.460 179.346 176.870 0.028 0.000 1.074 227 L CA 1.231 56.032 54.840 -0.065 0.000 0.745 227 L CB -0.561 41.466 42.059 -0.053 0.000 0.898 227 L HN 0.343 nan 8.230 nan 0.000 0.433 228 I N -0.436 120.152 120.570 0.030 0.000 2.248 228 I HA -0.329 3.839 4.170 -0.003 0.000 0.248 228 I C 2.154 178.316 176.117 0.075 0.000 1.107 228 I CA 1.300 62.638 61.300 0.063 0.000 1.373 228 I CB -0.181 37.829 38.000 0.016 0.000 1.055 228 I HN 0.330 nan 8.210 nan 0.000 0.418 229 M N -0.567 119.037 119.600 0.007 0.000 2.561 229 M HA 0.026 4.504 4.480 -0.003 0.000 0.238 229 M C 0.131 176.460 176.300 0.050 0.000 1.131 229 M CA 0.599 55.876 55.300 -0.038 0.000 1.046 229 M CB -1.224 31.321 32.600 -0.092 0.000 1.532 229 M HN 0.245 nan 8.290 nan 0.000 0.497 230 H N -1.102 117.915 119.070 -0.089 0.000 2.886 230 H HA -0.108 4.446 4.556 -0.003 0.000 0.294 230 H C 0.606 175.886 175.328 -0.079 0.000 1.246 230 H CA 0.345 56.352 56.048 -0.068 0.000 1.142 230 H CB -2.111 27.626 29.762 -0.041 0.000 1.358 230 H HN 0.356 nan 8.280 nan 0.000 0.406 231 S N 1.076 116.750 115.700 -0.043 0.000 2.562 231 S HA 0.307 4.775 4.470 -0.003 0.000 0.281 231 S C -1.920 172.658 174.600 -0.037 0.000 1.333 231 S CA -1.018 57.133 58.200 -0.082 0.000 1.052 231 S CB 0.818 63.851 63.200 -0.279 0.000 0.884 231 S HN 0.139 nan 8.310 nan 0.000 0.506 232 P HA 0.056 nan 4.420 nan 0.000 0.267 232 P C 0.820 178.123 177.300 0.005 0.000 1.201 232 P CA -0.094 63.013 63.100 0.011 0.000 0.775 232 P CB 0.375 32.102 31.700 0.045 0.000 0.854 233 E N 1.367 121.558 120.200 -0.015 0.000 2.110 233 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 233 E C 1.258 177.862 176.600 0.006 0.000 0.988 233 E CA 1.726 58.108 56.400 -0.031 0.000 0.804 233 E CB -0.335 29.337 29.700 -0.046 0.000 0.745 233 E HN 0.368 nan 8.360 nan 0.000 0.458 234 T N 1.411 115.985 114.554 0.034 0.000 2.607 234 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 234 T C -1.007 173.747 174.700 0.090 0.000 1.049 234 T CA 2.160 64.293 62.100 0.054 0.000 1.162 234 T CB -1.142 67.760 68.868 0.058 0.000 0.863 234 T HN 0.250 nan 8.240 nan 0.000 0.424 235 P HA -0.034 nan 4.420 nan 0.000 0.215 235 P C 1.674 179.115 177.300 0.234 0.000 1.153 235 P CA 0.690 63.913 63.100 0.205 0.000 0.853 235 P CB -0.308 31.583 31.700 0.319 0.000 0.788 236 V N 0.501 120.536 119.914 0.202 0.000 2.261 236 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 236 V C 2.757 178.882 176.094 0.052 0.000 1.047 236 V CA 2.140 64.518 62.300 0.131 0.000 1.015 236 V CB -1.175 30.639 31.823 -0.014 0.000 0.642 236 V HN 0.084 nan 8.190 nan 0.000 0.446 237 R N 0.208 120.716 120.500 0.013 0.000 2.091 237 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 237 R C 2.040 178.372 176.300 0.053 0.000 1.136 237 R CA 1.712 57.815 56.100 0.006 0.000 0.959 237 R CB -0.350 29.951 30.300 0.000 0.000 0.856 237 R HN 0.485 nan 8.270 nan 0.000 0.437 238 L N 0.255 121.528 121.223 0.082 0.000 2.610 238 L HA 0.127 4.465 4.340 -0.003 0.000 0.232 238 L C 1.184 178.125 176.870 0.117 0.000 1.149 238 L CA 0.617 55.516 54.840 0.098 0.000 0.872 238 L CB -0.019 42.105 42.059 0.110 0.000 0.992 238 L HN 0.667 nan 8.230 nan 0.000 0.447 239 G N 0.018 108.894 108.800 0.127 0.000 2.153 239 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.252 239 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.252 239 G C 0.801 175.853 174.900 0.253 0.000 0.994 239 G CA 0.402 45.594 45.100 0.155 0.000 0.698 239 G HN 0.382 nan 8.290 nan 0.000 0.521 240 L N -1.776 119.586 121.223 0.232 0.000 2.376 240 L HA 0.101 4.439 4.340 -0.003 0.000 0.219 240 L C 2.061 178.863 176.870 -0.112 0.000 1.133 240 L CA 0.855 55.844 54.840 0.249 0.000 0.816 240 L CB -0.139 41.999 42.059 0.132 0.000 0.933 240 L HN 0.343 nan 8.230 nan 0.000 0.449 241 Y N -0.982 119.355 120.300 0.061 0.000 2.485 241 Y HA 0.204 4.752 4.550 -0.003 0.000 0.260 241 Y C 2.013 177.856 175.900 -0.095 0.000 1.173 241 Y CA 0.156 58.222 58.100 -0.056 0.000 1.252 241 Y CB 0.383 38.830 38.460 -0.021 0.000 1.123 241 Y HN -0.005 nan 8.280 nan 0.000 0.524 242 G N -0.480 108.355 108.800 0.058 0.000 2.576 242 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.210 242 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.210 242 G C 1.430 176.314 174.900 -0.027 0.000 1.143 242 G CA 0.444 45.564 45.100 0.032 0.000 0.819 242 G HN 0.426 nan 8.290 nan 0.000 0.534 243 F N 1.638 121.565 119.950 -0.038 0.000 2.171 243 F HA 0.056 4.581 4.527 -0.003 0.000 0.300 243 F C 2.085 177.819 175.800 -0.109 0.000 1.090 243 F CA 1.126 59.069 58.000 -0.094 0.000 1.293 243 F CB -0.679 38.233 39.000 -0.146 0.000 1.013 243 F HN -0.043 nan 8.300 nan 0.000 0.486 244 N N 0.737 119.075 118.700 -0.603 0.000 2.120 244 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 244 N C 1.959 177.392 175.510 -0.129 0.000 1.024 244 N CA 1.614 54.489 53.050 -0.291 0.000 0.852 244 N CB -0.396 37.911 38.487 -0.299 0.000 1.003 244 N HN 0.355 nan 8.380 nan 0.000 0.424 245 S N 0.471 116.099 115.700 -0.120 0.000 2.428 245 S HA -0.011 4.457 4.470 -0.003 0.000 0.230 245 S C 2.247 176.825 174.600 -0.037 0.000 1.014 245 S CA 0.261 58.429 58.200 -0.054 0.000 0.957 245 S CB -0.022 63.155 63.200 -0.038 0.000 0.784 245 S HN 0.070 nan 8.310 nan 0.000 0.499 246 V N 2.272 122.158 119.914 -0.047 0.000 2.255 246 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 246 V C 2.179 178.234 176.094 -0.065 0.000 1.051 246 V CA 1.676 63.963 62.300 -0.022 0.000 1.018 246 V CB -0.659 31.162 31.823 -0.004 0.000 0.641 246 V HN 0.441 nan 8.190 nan 0.000 0.445 247 L N -1.184 119.905 121.223 -0.222 0.000 2.046 247 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 247 L C 2.683 179.429 176.870 -0.206 0.000 1.077 247 L CA 1.524 56.094 54.840 -0.450 0.000 0.747 247 L CB -0.733 40.509 42.059 -1.361 0.000 0.896 247 L HN 0.401 nan 8.230 nan 0.000 0.432 248 c N 0.166 118.756 118.600 -0.016 0.000 2.413 248 c HA -0.168 4.400 4.570 -0.003 0.000 0.277 248 c C 2.947 177.056 174.090 0.032 0.000 1.228 248 c CA 1.144 57.557 56.329 0.139 0.000 1.731 248 c CB -1.445 41.093 42.510 0.047 0.000 2.042 248 c HN 0.724 nan 8.230 nan 0.000 0.468 249 G N 0.253 109.077 108.800 0.040 0.000 2.491 249 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 249 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 249 G C 1.434 176.343 174.900 0.015 0.000 1.180 249 G CA 1.217 46.401 45.100 0.141 0.000 0.774 249 G HN 0.563 nan 8.290 nan 0.000 0.562 250 I N 1.416 121.982 120.570 -0.007 0.000 2.179 250 I HA -0.166 4.002 4.170 -0.003 0.000 0.242 250 I C 3.323 179.197 176.117 -0.405 0.000 1.088 250 I CA 1.041 62.269 61.300 -0.121 0.000 1.357 250 I CB -0.318 37.697 38.000 0.024 0.000 1.051 250 I HN 0.248 nan 8.210 nan 0.000 0.409 251 A N 0.784 123.327 122.820 -0.461 0.000 1.877 251 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 251 A C 2.322 179.845 177.584 -0.102 0.000 1.186 251 A CA 1.645 53.388 52.037 -0.491 0.000 0.620 251 A CB -0.391 18.583 19.000 -0.042 0.000 0.822 251 A HN 0.311 nan 8.150 nan 0.000 0.443 252 M N -0.597 118.973 119.600 -0.051 0.000 2.388 252 M HA 0.039 4.517 4.480 -0.003 0.000 0.265 252 M C 1.588 177.787 176.300 -0.169 0.000 1.088 252 M CA 0.917 56.256 55.300 0.065 0.000 1.134 252 M CB -1.228 31.365 32.600 -0.012 0.000 1.384 252 M HN 0.409 nan 8.290 nan 0.000 0.447 253 G N 0.240 108.661 108.800 -0.631 0.000 3.316 253 G HA2 0.390 4.348 3.960 -0.003 0.000 0.255 253 G HA3 0.390 4.348 3.960 -0.003 0.000 0.255 253 G C 1.029 175.465 174.900 -0.774 0.000 0.880 253 G CA 0.393 44.617 45.100 -1.461 0.000 1.956 253 G HN 0.660 nan 8.290 nan 0.000 0.634 254 G N 0.319 108.921 108.800 -0.330 0.000 2.213 254 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.236 254 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.236 254 G C 1.264 176.003 174.900 -0.267 0.000 0.991 254 G CA 0.335 45.319 45.100 -0.193 0.000 0.629 254 G HN 0.491 nan 8.290 nan 0.000 0.517 255 I N -0.585 119.749 120.570 -0.393 0.000 2.296 255 I HA 0.171 4.339 4.170 -0.003 0.000 0.242 255 I C 2.104 177.791 176.117 -0.717 0.000 1.087 255 I CA 1.210 62.142 61.300 -0.613 0.000 1.393 255 I CB -0.262 37.201 38.000 -0.895 0.000 1.093 255 I HN 0.111 nan 8.210 nan 0.000 0.421 256 F N -0.296 119.451 119.950 -0.340 0.000 2.746 256 F HA 0.252 4.777 4.527 -0.003 0.000 0.297 256 F C 0.192 175.488 175.800 -0.840 0.000 1.113 256 F CA -0.046 57.640 58.000 -0.524 0.000 1.367 256 F CB 0.082 38.785 39.000 -0.496 0.000 1.111 256 F HN -0.193 nan 8.300 nan 0.000 0.590 257 F N -2.156 117.756 119.950 -0.064 0.000 2.576 257 F HA 0.431 4.957 4.527 -0.003 0.000 0.313 257 F C -0.611 175.093 175.800 -0.160 0.000 1.078 257 F CA -1.827 56.129 58.000 -0.073 0.000 0.921 257 F CB 0.692 39.743 39.000 0.086 0.000 1.232 257 F HN -0.351 nan 8.300 nan 0.000 0.459 258 Y N 2.535 122.943 120.300 0.179 0.000 2.465 258 Y HA 0.219 4.767 4.550 -0.003 0.000 0.331 258 Y C 0.231 176.199 175.900 0.113 0.000 1.102 258 Y CA -0.253 57.905 58.100 0.096 0.000 1.358 258 Y CB 0.306 38.810 38.460 0.074 0.000 1.213 258 Y HN 0.361 nan 8.280 nan 0.000 0.525 259 L N 6.301 127.658 121.223 0.223 0.000 2.500 259 L HA 0.110 4.448 4.340 -0.003 0.000 0.272 259 L C -0.385 176.593 176.870 0.181 0.000 1.149 259 L CA 0.343 55.294 54.840 0.185 0.000 0.897 259 L CB -0.828 41.320 42.059 0.148 0.000 1.178 259 L HN 0.914 nan 8.230 nan 0.000 0.473 260 N N 2.752 121.567 118.700 0.191 0.000 3.243 260 N HA 0.234 4.972 4.740 -0.003 0.000 0.280 260 N C 0.372 175.994 175.510 0.188 0.000 1.545 260 N CA -0.645 52.493 53.050 0.147 0.000 0.854 260 N CB 0.112 38.669 38.487 0.117 0.000 1.612 260 N HN 0.270 nan 8.380 nan 0.000 0.577 261 I N 0.311 120.968 120.570 0.145 0.000 2.208 261 I HA -0.094 4.074 4.170 -0.003 0.000 0.245 261 I C 2.050 178.301 176.117 0.223 0.000 1.097 261 I CA 1.504 62.917 61.300 0.189 0.000 1.363 261 I CB -0.177 37.891 38.000 0.114 0.000 1.051 261 I HN 0.537 nan 8.210 nan 0.000 0.413 262 R N -0.405 120.180 120.500 0.142 0.000 2.066 262 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 262 R C 2.256 178.620 176.300 0.108 0.000 1.131 262 R CA 2.059 58.214 56.100 0.093 0.000 0.955 262 R CB -1.166 29.154 30.300 0.032 0.000 0.851 262 R HN 0.547 nan 8.270 nan 0.000 0.432 263 T N -0.832 113.800 114.554 0.129 0.000 2.915 263 T HA -0.148 4.200 4.350 -0.003 0.000 0.269 263 T C 1.664 176.504 174.700 0.234 0.000 1.071 263 T CA 0.845 63.028 62.100 0.137 0.000 1.132 263 T CB -0.348 68.622 68.868 0.170 0.000 0.878 263 T HN 0.167 nan 8.240 nan 0.000 0.479 264 F N 1.990 122.030 119.950 0.150 0.000 2.102 264 F HA 0.082 4.607 4.527 -0.003 0.000 0.298 264 F C 1.806 177.702 175.800 0.159 0.000 1.105 264 F CA 0.715 58.837 58.000 0.204 0.000 1.239 264 F CB -0.598 38.520 39.000 0.197 0.000 0.991 264 F HN 0.041 nan 8.300 nan 0.000 0.474 265 L N -0.390 120.830 121.223 -0.006 0.000 2.046 265 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 265 L C 2.293 179.141 176.870 -0.036 0.000 1.077 265 L CA 1.734 56.514 54.840 -0.100 0.000 0.747 265 L CB -1.885 40.195 42.059 0.035 0.000 0.896 265 L HN 0.318 nan 8.230 nan 0.000 0.432 266 Y N 0.114 120.358 120.300 -0.094 0.000 2.097 266 Y HA -0.347 4.201 4.550 -0.004 0.000 0.282 266 Y C 2.471 178.292 175.900 -0.131 0.000 1.152 266 Y CA 1.791 59.858 58.100 -0.055 0.000 1.136 266 Y CB -0.006 38.377 38.460 -0.129 0.000 0.975 266 Y HN 0.182 nan 8.280 nan 0.000 0.498 267 A N -0.264 122.496 122.820 -0.099 0.000 1.908 267 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 267 A C 2.072 179.494 177.584 -0.271 0.000 1.181 267 A CA 1.849 53.771 52.037 -0.191 0.000 0.627 267 A CB -1.128 17.870 19.000 -0.004 0.000 0.818 267 A HN 0.517 nan 8.150 nan 0.000 0.445 268 L N 0.031 121.067 121.223 -0.312 0.000 2.083 268 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 268 L C 2.516 179.240 176.870 -0.244 0.000 1.083 268 L CA 2.005 56.659 54.840 -0.310 0.000 0.752 268 L CB -1.222 40.589 42.059 -0.415 0.000 0.899 268 L HN 0.356 nan 8.230 nan 0.000 0.433 269 G N -1.378 107.283 108.800 -0.232 0.000 2.491 269 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.218 269 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.218 269 G C 1.875 176.512 174.900 -0.438 0.000 1.180 269 G CA 1.102 46.093 45.100 -0.181 0.000 0.774 269 G HN 0.544 nan 8.290 nan 0.000 0.562 270 c N 0.345 118.349 118.600 -0.993 0.000 2.413 270 c HA 0.026 4.594 4.570 -0.003 0.000 0.276 270 c C 3.007 176.842 174.090 -0.426 0.000 1.248 270 c CA 1.543 57.232 56.329 -1.067 0.000 1.742 270 c CB -0.923 41.000 42.510 -0.979 0.000 2.017 270 c HN 0.498 nan 8.230 nan 0.000 0.481 271 M N -0.246 119.178 119.600 -0.292 0.000 2.086 271 M HA -0.127 4.351 4.480 -0.003 0.000 0.261 271 M C 2.129 178.367 176.300 -0.103 0.000 1.067 271 M CA 1.736 56.950 55.300 -0.142 0.000 1.116 271 M CB -0.487 32.054 32.600 -0.097 0.000 1.348 271 M HN 0.305 nan 8.290 nan 0.000 0.407 272 V N 0.789 120.636 119.914 -0.112 0.000 2.295 272 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 272 V C 2.234 178.302 176.094 -0.043 0.000 1.049 272 V CA 1.715 63.976 62.300 -0.065 0.000 1.024 272 V CB -0.602 31.184 31.823 -0.061 0.000 0.648 272 V HN 0.458 nan 8.190 nan 0.000 0.447 273 L N 0.252 121.442 121.223 -0.054 0.000 2.217 273 L HA -0.015 4.323 4.340 -0.003 0.000 0.211 273 L C 2.578 179.449 176.870 0.002 0.000 1.107 273 L CA 1.293 56.128 54.840 -0.008 0.000 0.783 273 L CB -0.988 41.096 42.059 0.042 0.000 0.919 273 L HN 0.462 nan 8.230 nan 0.000 0.442 274 G N -0.196 108.587 108.800 -0.029 0.000 2.418 274 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 274 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 274 G C 1.763 176.680 174.900 0.029 0.000 1.158 274 G CA 0.842 45.943 45.100 0.002 0.000 0.771 274 G HN 0.461 nan 8.290 nan 0.000 0.545 275 A N 0.607 123.448 122.820 0.034 0.000 1.897 275 A HA 0.145 4.463 4.320 -0.003 0.000 0.215 275 A C 2.390 180.070 177.584 0.161 0.000 1.181 275 A CA 1.115 53.224 52.037 0.119 0.000 0.620 275 A CB -0.320 18.734 19.000 0.090 0.000 0.821 275 A HN 0.345 nan 8.150 nan 0.000 0.443 276 I N -0.003 120.610 120.570 0.073 0.000 2.226 276 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 276 I C 2.884 179.038 176.117 0.062 0.000 1.100 276 I CA 1.143 62.475 61.300 0.054 0.000 1.374 276 I CB -0.221 37.785 38.000 0.010 0.000 1.057 276 I HN 0.343 nan 8.210 nan 0.000 0.413 277 A N -0.061 122.794 122.820 0.059 0.000 2.015 277 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 277 A C 2.334 180.020 177.584 0.170 0.000 1.163 277 A CA 2.117 54.188 52.037 0.055 0.000 0.646 277 A CB -0.947 18.139 19.000 0.144 0.000 0.806 277 A HN 0.392 nan 8.150 nan 0.000 0.448 278 T N -0.234 114.424 114.554 0.173 0.000 2.746 278 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 278 T C 1.979 176.784 174.700 0.176 0.000 1.039 278 T CA 1.512 63.699 62.100 0.144 0.000 1.142 278 T CB -0.551 68.292 68.868 -0.042 0.000 0.866 278 T HN 0.578 nan 8.240 nan 0.000 0.444 279 G N 1.088 110.046 108.800 0.263 0.000 2.404 279 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.215 279 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.215 279 G C 1.865 176.835 174.900 0.116 0.000 1.174 279 G CA 0.903 46.148 45.100 0.241 0.000 0.780 279 G HN 0.566 nan 8.290 nan 0.000 0.537 280 A N 0.496 123.329 122.820 0.022 0.000 1.873 280 A HA 0.014 4.332 4.320 -0.003 0.000 0.218 280 A C 2.162 179.686 177.584 -0.101 0.000 1.193 280 A CA 1.708 53.669 52.037 -0.126 0.000 0.629 280 A CB -0.601 18.197 19.000 -0.337 0.000 0.826 280 A HN 0.298 nan 8.150 nan 0.000 0.447 281 F N -0.184 119.860 119.950 0.158 0.000 2.367 281 F HA -0.005 4.520 4.527 -0.003 0.000 0.298 281 F C 2.863 178.750 175.800 0.146 0.000 1.094 281 F CA 0.911 59.030 58.000 0.199 0.000 1.409 281 F CB -0.488 38.719 39.000 0.346 0.000 1.064 281 F HN 0.291 nan 8.300 nan 0.000 0.528 282 S N -0.067 115.805 115.700 0.285 0.000 2.356 282 S HA -0.137 4.331 4.470 -0.003 0.000 0.223 282 S C 2.248 176.925 174.600 0.129 0.000 1.032 282 S CA 1.574 59.893 58.200 0.198 0.000 1.005 282 S CB -0.634 62.666 63.200 0.168 0.000 0.867 282 S HN 0.089 nan 8.310 nan 0.000 0.449 283 V N 1.920 121.896 119.914 0.103 0.000 2.295 283 V HA -0.119 3.999 4.120 -0.003 0.000 0.246 283 V C 2.514 178.632 176.094 0.040 0.000 1.049 283 V CA 1.868 64.204 62.300 0.059 0.000 1.024 283 V CB -0.813 31.033 31.823 0.038 0.000 0.648 283 V HN 0.546 nan 8.190 nan 0.000 0.447 284 L N -0.338 120.922 121.223 0.061 0.000 2.043 284 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 284 L C 1.919 178.782 176.870 -0.012 0.000 1.075 284 L CA 2.055 56.925 54.840 0.051 0.000 0.752 284 L CB -0.395 41.752 42.059 0.147 0.000 0.891 284 L HN 0.264 nan 8.230 nan 0.000 0.432 285 L N -1.038 120.174 121.223 -0.018 0.000 2.607 285 L HA 0.088 4.427 4.340 -0.003 0.000 0.228 285 L C 2.218 179.019 176.870 -0.114 0.000 1.123 285 L CA 0.559 55.314 54.840 -0.143 0.000 0.890 285 L CB -0.412 41.531 42.059 -0.193 0.000 1.103 285 L HN 0.348 nan 8.230 nan 0.000 0.468 286 S N -0.191 115.482 115.700 -0.045 0.000 2.383 286 S HA -0.017 4.451 4.470 -0.003 0.000 0.227 286 S C -0.573 173.992 174.600 -0.059 0.000 1.026 286 S CA 0.431 58.615 58.200 -0.026 0.000 0.981 286 S CB -1.402 61.805 63.200 0.012 0.000 0.818 286 S HN 0.193 nan 8.310 nan 0.000 0.472 287 P HA -0.035 nan 4.420 nan 0.000 0.220 287 P C 1.336 178.543 177.300 -0.154 0.000 1.144 287 P CA 1.053 64.090 63.100 -0.105 0.000 0.800 287 P CB -0.298 31.339 31.700 -0.106 0.000 0.772 288 I N -7.146 113.313 120.570 -0.186 0.000 4.082 288 I HA 0.504 4.672 4.170 -0.003 0.000 0.337 288 I C 1.011 177.083 176.117 -0.075 0.000 1.352 288 I CA 0.209 61.380 61.300 -0.216 0.000 1.097 288 I CB -0.312 37.485 38.000 -0.338 0.000 1.048 288 I HN -0.016 nan 8.210 nan 0.000 0.393 289 G N 1.955 110.726 108.800 -0.048 0.000 2.160 289 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.251 289 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.251 289 G C 0.026 174.957 174.900 0.052 0.000 1.008 289 G CA 0.341 45.471 45.100 0.051 0.000 0.724 289 G HN 0.319 nan 8.290 nan 0.000 0.514 290 M N 0.689 120.259 119.600 -0.051 0.000 2.423 290 M HA 0.430 4.908 4.480 -0.003 0.000 0.335 290 M C -2.105 174.183 176.300 -0.020 0.000 1.177 290 M CA -2.564 52.696 55.300 -0.067 0.000 1.038 290 M CB 1.135 33.606 32.600 -0.215 0.000 1.641 290 M HN 0.014 nan 8.290 nan 0.000 0.455 291 P HA 0.252 nan 4.420 nan 0.000 0.278 291 P C -0.219 177.269 177.300 0.314 0.000 1.238 291 P CA -0.180 62.972 63.100 0.086 0.000 0.794 291 P CB 0.653 32.238 31.700 -0.193 0.000 0.955 292 A N 3.207 126.261 122.820 0.391 0.000 2.119 292 A HA 0.071 4.389 4.320 -0.003 0.000 0.216 292 A C 1.284 179.188 177.584 0.534 0.000 1.152 292 A CA 0.511 52.873 52.037 0.540 0.000 0.708 292 A CB -1.031 18.269 19.000 0.501 0.000 0.805 292 A HN 0.654 nan 8.150 nan 0.000 0.460 293 L N -2.589 118.926 121.223 0.486 0.000 6.706 293 L HA -0.329 4.009 4.340 -0.003 0.000 0.053 293 L C 1.467 178.637 176.870 0.499 0.000 1.950 293 L CA 1.623 56.751 54.840 0.481 0.000 1.620 293 L CB -1.584 40.629 42.059 0.256 0.000 2.781 293 L HN 0.459 nan 8.230 nan 0.000 1.068 294 T N -3.219 111.580 114.554 0.409 0.000 3.206 294 T HA 0.023 4.372 4.350 -0.003 0.000 0.253 294 T C 1.038 175.876 174.700 0.230 0.000 1.042 294 T CA 0.229 62.556 62.100 0.377 0.000 0.931 294 T CB -0.267 68.859 68.868 0.430 0.000 1.029 294 T HN 0.563 nan 8.240 nan 0.000 0.564 295 W N 2.436 123.669 121.300 -0.112 0.000 2.321 295 W HA -0.109 4.550 4.660 -0.003 0.000 0.306 295 W C -1.730 174.642 176.519 -0.246 0.000 1.217 295 W CA 0.986 58.140 57.345 -0.318 0.000 1.257 295 W CB -0.920 28.332 29.460 -0.346 0.000 1.145 295 W HN 0.325 nan 8.180 nan 0.000 0.509 296 P HA -0.268 nan 4.420 nan 0.000 0.214 296 P C 1.547 178.836 177.300 -0.019 0.000 1.163 296 P CA 2.103 65.294 63.100 0.152 0.000 0.889 296 P CB -0.762 31.072 31.700 0.224 0.000 0.790 297 F N 0.217 120.085 119.950 -0.137 0.000 2.134 297 F HA -0.171 4.354 4.527 -0.003 0.000 0.299 297 F C 1.946 177.578 175.800 -0.280 0.000 1.097 297 F CA 1.368 59.271 58.000 -0.161 0.000 1.264 297 F CB -1.188 37.752 39.000 -0.099 0.000 1.001 297 F HN -0.227 nan 8.300 nan 0.000 0.479 298 I N -0.072 119.875 120.570 -1.039 0.000 2.127 298 I HA -0.303 3.865 4.170 -0.003 0.000 0.241 298 I C 2.400 177.743 176.117 -1.289 0.000 1.075 298 I CA 1.485 61.884 61.300 -1.502 0.000 1.334 298 I CB -0.741 36.424 38.000 -1.393 0.000 1.040 298 I HN 0.066 nan 8.210 nan 0.000 0.405 299 V N 0.215 119.513 119.914 -1.027 0.000 2.295 299 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 299 V C 2.369 178.347 176.094 -0.193 0.000 1.049 299 V CA 1.650 63.596 62.300 -0.591 0.000 1.024 299 V CB -0.304 31.214 31.823 -0.507 0.000 0.648 299 V HN 0.238 nan 8.190 nan 0.000 0.447 300 V N -0.261 119.560 119.914 -0.155 0.000 2.427 300 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 300 V C 2.516 178.658 176.094 0.080 0.000 1.051 300 V CA 2.466 64.783 62.300 0.029 0.000 1.048 300 V CB -0.900 30.929 31.823 0.011 0.000 0.666 300 V HN 0.616 nan 8.190 nan 0.000 0.456 301 T N -1.493 112.980 114.554 -0.135 0.000 2.857 301 T HA -0.165 4.183 4.350 -0.003 0.000 0.266 301 T C 1.599 176.364 174.700 0.108 0.000 1.048 301 T CA 1.183 63.237 62.100 -0.077 0.000 1.139 301 T CB -0.305 68.409 68.868 -0.256 0.000 0.874 301 T HN 0.467 nan 8.240 nan 0.000 0.455 302 W N 1.703 122.923 121.300 -0.133 0.000 2.335 302 W HA 0.018 4.676 4.660 -0.003 0.000 0.311 302 W C 2.077 178.705 176.519 0.183 0.000 1.213 302 W CA 0.160 57.504 57.345 -0.002 0.000 1.274 302 W CB -1.419 28.029 29.460 -0.020 0.000 1.148 302 W HN 0.265 nan 8.180 nan 0.000 0.498 303 L N -1.436 120.004 121.223 0.362 0.000 1.989 303 L HA -0.263 4.075 4.340 -0.003 0.000 0.211 303 L C 2.451 179.464 176.870 0.238 0.000 1.071 303 L CA 1.672 56.657 54.840 0.241 0.000 0.749 303 L CB -1.250 40.900 42.059 0.152 0.000 0.890 303 L HN -0.153 nan 8.230 nan 0.000 0.431 304 F N -0.391 119.630 119.950 0.119 0.000 2.171 304 F HA -0.220 4.305 4.527 -0.003 0.000 0.300 304 F C 2.318 178.344 175.800 0.378 0.000 1.090 304 F CA 0.996 59.077 58.000 0.134 0.000 1.293 304 F CB -0.282 38.617 39.000 -0.169 0.000 1.013 304 F HN -0.027 nan 8.300 nan 0.000 0.486 305 L N -1.620 119.881 121.223 0.464 0.000 2.027 305 L HA -0.214 4.124 4.340 -0.003 0.000 0.206 305 L C 2.245 179.190 176.870 0.125 0.000 1.074 305 L CA 1.230 56.240 54.840 0.285 0.000 0.745 305 L CB -0.687 41.363 42.059 -0.015 0.000 0.898 305 L HN 0.032 nan 8.230 nan 0.000 0.433 306 F N -0.083 119.890 119.950 0.040 0.000 2.234 306 F HA -0.172 4.353 4.527 -0.003 0.000 0.299 306 F C 2.480 178.231 175.800 -0.081 0.000 1.087 306 F CA 1.196 59.143 58.000 -0.089 0.000 1.340 306 F CB -0.449 38.425 39.000 -0.209 0.000 1.031 306 F HN 0.008 nan 8.300 nan 0.000 0.500 307 A N -0.282 122.625 122.820 0.144 0.000 2.067 307 A HA 0.086 4.404 4.320 -0.003 0.000 0.217 307 A C 2.515 179.956 177.584 -0.237 0.000 1.156 307 A CA 1.169 53.136 52.037 -0.116 0.000 0.683 307 A CB -1.452 17.524 19.000 -0.040 0.000 0.808 307 A HN 0.382 nan 8.150 nan 0.000 0.455 308 G N 0.652 109.553 108.800 0.169 0.000 2.440 308 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 308 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 308 G C 1.836 176.796 174.900 0.100 0.000 1.154 308 G CA 1.627 46.909 45.100 0.304 0.000 0.767 308 G HN 0.865 nan 8.290 nan 0.000 0.552 309 S N -0.175 115.538 115.700 0.023 0.000 2.555 309 S HA 0.098 4.566 4.470 -0.003 0.000 0.230 309 S C 2.004 176.567 174.600 -0.062 0.000 0.978 309 S CA 0.806 59.009 58.200 0.005 0.000 0.934 309 S CB -0.080 63.131 63.200 0.017 0.000 0.766 309 S HN 0.199 nan 8.310 nan 0.000 0.533 310 M N 0.256 119.718 119.600 -0.230 0.000 2.465 310 M HA 0.383 4.861 4.480 -0.003 0.000 0.249 310 M C -0.795 175.393 176.300 -0.188 0.000 1.130 310 M CA 0.285 55.408 55.300 -0.295 0.000 1.067 310 M CB -0.634 31.656 32.600 -0.517 0.000 1.394 310 M HN 0.215 nan 8.290 nan 0.000 0.483 311 F N 0.475 120.426 119.950 0.003 0.000 2.347 311 F HA 0.446 4.971 4.527 -0.003 0.000 0.366 311 F C 1.386 177.167 175.800 -0.031 0.000 1.107 311 F CA -1.055 56.921 58.000 -0.041 0.000 1.058 311 F CB 0.475 39.400 39.000 -0.125 0.000 1.236 311 F HN -0.031 nan 8.300 nan 0.000 0.456 312 R N 0.858 121.458 120.500 0.167 0.000 2.120 312 R HA -0.107 4.231 4.340 -0.003 0.000 0.234 312 R C 1.197 177.540 176.300 0.071 0.000 1.123 312 R CA 1.045 57.202 56.100 0.095 0.000 0.975 312 R CB -0.006 30.335 30.300 0.069 0.000 0.866 312 R HN 0.444 nan 8.270 nan 0.000 0.446 313 N N 0.394 119.123 118.700 0.049 0.000 2.515 313 N HA 0.018 4.756 4.740 -0.003 0.000 0.185 313 N C -0.152 175.347 175.510 -0.019 0.000 1.109 313 N CA 0.763 53.815 53.050 0.003 0.000 0.903 313 N CB 0.382 38.849 38.487 -0.035 0.000 0.969 313 N HN 0.160 nan 8.380 nan 0.000 0.450 314 I N 0.805 121.370 120.570 -0.009 0.000 2.405 314 I HA 0.252 4.420 4.170 -0.003 0.000 0.280 314 I C -0.316 175.889 176.117 0.146 0.000 1.027 314 I CA -0.643 60.620 61.300 -0.061 0.000 1.161 314 I CB 1.536 39.289 38.000 -0.413 0.000 1.300 314 I HN -0.151 nan 8.210 nan 0.000 0.463 315 A N 6.630 129.585 122.820 0.225 0.000 2.437 315 A HA 0.287 4.605 4.320 -0.003 0.000 0.303 315 A C 0.075 177.929 177.584 0.451 0.000 1.324 315 A CA -0.150 52.085 52.037 0.331 0.000 0.983 315 A CB 0.016 19.225 19.000 0.349 0.000 1.142 315 A HN 0.728 nan 8.150 nan 0.000 0.541 316 Q N 1.947 121.942 119.800 0.323 0.000 2.299 316 Q HA 0.446 4.784 4.340 -0.003 0.000 0.246 316 Q C -0.644 175.282 176.000 -0.123 0.000 0.935 316 Q CA -0.375 55.430 55.803 0.004 0.000 0.887 316 Q CB 1.016 29.717 28.738 -0.062 0.000 1.223 316 Q HN 0.535 nan 8.270 nan 0.000 0.439 317 V N 5.439 125.101 119.914 -0.421 0.000 2.498 317 V HA 0.252 4.370 4.120 -0.003 0.000 0.279 317 V C -2.127 173.855 176.094 -0.187 0.000 1.048 317 V CA -1.685 60.353 62.300 -0.437 0.000 0.967 317 V CB 0.881 32.329 31.823 -0.625 0.000 0.988 317 V HN 0.819 nan 8.190 nan 0.000 0.473 318 P HA 0.118 nan 4.420 nan 0.000 0.267 318 P C 0.994 178.277 177.300 -0.028 0.000 1.209 318 P CA 0.225 63.303 63.100 -0.037 0.000 0.763 318 P CB 0.486 32.186 31.700 0.001 0.000 0.816 319 T N 1.568 116.123 114.554 0.001 0.000 2.720 319 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 319 T C 1.445 176.180 174.700 0.059 0.000 1.037 319 T CA 1.327 63.473 62.100 0.076 0.000 1.144 319 T CB -0.350 68.564 68.868 0.076 0.000 0.864 319 T HN 0.545 nan 8.240 nan 0.000 0.444 320 E N 0.346 120.565 120.200 0.033 0.000 2.409 320 E HA -0.072 4.276 4.350 -0.003 0.000 0.198 320 E C 1.913 178.524 176.600 0.019 0.000 1.024 320 E CA 0.672 57.092 56.400 0.033 0.000 0.861 320 E CB 0.134 29.851 29.700 0.029 0.000 0.788 320 E HN 0.438 nan 8.360 nan 0.000 0.521 321 K N -0.204 120.198 120.400 0.003 0.000 2.308 321 K HA 0.165 4.483 4.320 -0.003 0.000 0.197 321 K C 0.609 177.181 176.600 -0.047 0.000 1.049 321 K CA 0.241 56.522 56.287 -0.010 0.000 0.991 321 K CB 0.495 32.997 32.500 0.002 0.000 0.836 321 K HN -0.077 nan 8.250 nan 0.000 0.500 322 A N 2.275 125.046 122.820 -0.082 0.000 2.524 322 A HA 0.202 4.520 4.320 -0.003 0.000 0.271 322 A C 0.606 178.078 177.584 -0.186 0.000 1.097 322 A CA 0.625 52.550 52.037 -0.186 0.000 0.791 322 A CB -0.464 18.373 19.000 -0.272 0.000 1.028 322 A HN 0.352 nan 8.150 nan 0.000 0.518 323 G N 1.409 110.108 108.800 -0.167 0.000 3.008 323 G HA2 0.590 4.548 3.960 -0.003 0.000 0.181 323 G HA3 0.590 4.548 3.960 -0.003 0.000 0.181 323 G C 0.446 175.241 174.900 -0.175 0.000 1.309 323 G CA 0.232 45.248 45.100 -0.139 0.000 1.009 323 G HN 1.121 nan 8.290 nan 0.000 0.584 324 T N -0.735 113.746 114.554 -0.122 0.000 2.855 324 T HA 0.212 4.560 4.350 -0.003 0.000 0.314 324 T C -1.541 173.092 174.700 -0.112 0.000 1.077 324 T CA -0.529 61.502 62.100 -0.115 0.000 1.095 324 T CB 1.340 70.166 68.868 -0.070 0.000 0.987 324 T HN 0.110 nan 8.240 nan 0.000 0.546 325 P HA -0.070 nan 4.420 nan 0.000 0.216 325 P C 1.266 178.560 177.300 -0.010 0.000 1.150 325 P CA 1.047 64.105 63.100 -0.070 0.000 0.837 325 P CB 0.059 31.729 31.700 -0.051 0.000 0.786 326 E N -0.315 119.881 120.200 -0.008 0.000 2.047 326 E HA -0.170 4.179 4.350 -0.003 0.000 0.191 326 E C 1.718 178.325 176.600 0.010 0.000 0.987 326 E CA 1.444 57.849 56.400 0.008 0.000 0.799 326 E CB -0.973 28.728 29.700 0.001 0.000 0.752 326 E HN 0.280 nan 8.360 nan 0.000 0.449 327 D N 0.055 120.452 120.400 -0.006 0.000 2.117 327 D HA -0.118 4.521 4.640 -0.003 0.000 0.197 327 D C 1.552 177.869 176.300 0.029 0.000 0.987 327 D CA 0.917 54.918 54.000 0.001 0.000 0.829 327 D CB -0.148 40.641 40.800 -0.019 0.000 0.961 327 D HN 0.059 nan 8.370 nan 0.000 0.460 328 N N 0.181 118.896 118.700 0.025 0.000 2.069 328 N HA -0.123 4.615 4.740 -0.003 0.000 0.191 328 N C 1.883 177.535 175.510 0.237 0.000 1.031 328 N CA 0.600 53.710 53.050 0.100 0.000 0.852 328 N CB -0.449 38.020 38.487 -0.030 0.000 1.018 328 N HN 0.230 nan 8.380 nan 0.000 0.423 329 L N 0.682 122.002 121.223 0.161 0.000 2.083 329 L HA -0.099 4.239 4.340 -0.003 0.000 0.209 329 L C 2.386 179.290 176.870 0.057 0.000 1.083 329 L CA 1.057 55.968 54.840 0.118 0.000 0.752 329 L CB -0.140 41.968 42.059 0.080 0.000 0.899 329 L HN 0.140 nan 8.230 nan 0.000 0.433 330 R N -0.708 119.821 120.500 0.048 0.000 2.148 330 R HA -0.095 4.243 4.340 -0.003 0.000 0.223 330 R C 2.422 178.737 176.300 0.024 0.000 1.088 330 R CA 1.445 57.560 56.100 0.026 0.000 0.985 330 R CB -0.131 30.181 30.300 0.019 0.000 0.880 330 R HN 0.455 nan 8.270 nan 0.000 0.451 331 S N 0.050 115.778 115.700 0.047 0.000 2.478 331 S HA -0.026 4.442 4.470 -0.003 0.000 0.222 331 S C 1.829 176.440 174.600 0.018 0.000 1.008 331 S CA 0.101 58.327 58.200 0.043 0.000 0.928 331 S CB -0.018 63.222 63.200 0.067 0.000 0.781 331 S HN 0.122 nan 8.310 nan 0.000 0.518 332 L N 2.355 123.572 121.223 -0.010 0.000 2.027 332 L HA 0.271 4.609 4.340 -0.003 0.000 0.206 332 L C 2.658 179.465 176.870 -0.105 0.000 1.074 332 L CA 1.772 56.520 54.840 -0.153 0.000 0.745 332 L CB -1.083 40.755 42.059 -0.368 0.000 0.898 332 L HN 0.341 nan 8.230 nan 0.000 0.433 333 A N -0.705 122.077 122.820 -0.063 0.000 2.125 333 A HA -0.017 4.301 4.320 -0.003 0.000 0.219 333 A C 1.440 179.006 177.584 -0.030 0.000 1.156 333 A CA 0.858 52.869 52.037 -0.044 0.000 0.671 333 A CB -0.843 18.142 19.000 -0.025 0.000 0.794 333 A HN 0.439 nan 8.150 nan 0.000 0.459 334 I N 0.000 120.557 120.570 -0.022 0.000 2.984 334 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 334 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 334 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494