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 1i32_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 P HA 0.206 nan 4.420 nan 0.000 0.260 2 P C -0.107 177.188 177.300 -0.009 0.000 1.172 2 P CA 0.303 63.389 63.100 -0.024 0.000 0.760 2 P CB 0.209 31.900 31.700 -0.014 0.000 0.773 3 I N 3.568 124.114 120.570 -0.040 0.000 2.587 3 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 3 I C 0.921 177.055 176.117 0.029 0.000 1.134 3 I CA -0.174 61.112 61.300 -0.023 0.000 1.410 3 I CB 0.211 38.117 38.000 -0.156 0.000 1.392 3 I HN 0.079 nan 8.210 nan 0.000 0.545 4 K N 7.352 127.818 120.400 0.110 0.000 2.292 4 K HA 0.327 4.646 4.320 -0.000 0.000 0.290 4 K C -0.406 176.254 176.600 0.101 0.000 1.083 4 K CA -0.265 56.080 56.287 0.097 0.000 0.918 4 K CB 1.005 33.557 32.500 0.087 0.000 1.089 4 K HN 0.529 nan 8.250 nan 0.000 0.473 5 V N -0.803 119.143 119.914 0.054 0.000 2.769 5 V HA 0.944 5.064 4.120 -0.000 0.000 0.312 5 V C 0.070 176.154 176.094 -0.017 0.000 1.061 5 V CA -0.861 61.443 62.300 0.006 0.000 0.931 5 V CB 2.044 33.862 31.823 -0.008 0.000 1.010 5 V HN 0.649 nan 8.190 nan 0.000 0.433 6 G N 4.052 112.760 108.800 -0.154 0.000 2.566 6 G HA2 0.668 4.628 3.960 -0.000 0.000 0.311 6 G HA3 0.668 4.628 3.960 -0.000 0.000 0.311 6 G C -1.029 173.805 174.900 -0.110 0.000 1.322 6 G CA -0.730 44.303 45.100 -0.111 0.000 0.969 6 G HN 0.686 nan 8.290 nan 0.000 0.490 7 I N 2.261 122.868 120.570 0.061 0.000 2.307 7 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 7 I C -0.308 175.920 176.117 0.184 0.000 1.021 7 I CA -1.055 60.299 61.300 0.091 0.000 1.224 7 I CB 1.003 39.089 38.000 0.144 0.000 1.376 7 I HN 0.380 nan 8.210 nan 0.000 0.470 8 N N 5.116 123.930 118.700 0.188 0.000 2.420 8 N HA 0.529 5.269 4.740 -0.000 0.000 0.249 8 N C 0.067 175.739 175.510 0.270 0.000 1.033 8 N CA 0.282 53.511 53.050 0.299 0.000 0.944 8 N CB 0.865 39.585 38.487 0.388 0.000 1.113 8 N HN 0.857 nan 8.380 nan 0.000 0.502 9 G N 3.061 112.017 108.800 0.259 0.000 3.251 9 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.680 9 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.680 9 G C -0.843 174.211 174.900 0.255 0.000 1.129 9 G CA -0.791 44.454 45.100 0.241 0.000 0.994 9 G HN 0.482 nan 8.290 nan 0.000 0.450 10 F N 3.749 123.701 119.950 0.004 0.000 2.753 10 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 10 F C 1.151 176.944 175.800 -0.012 0.000 1.215 10 F CA -0.103 57.835 58.000 -0.104 0.000 1.243 10 F CB 0.115 38.872 39.000 -0.405 0.000 1.400 10 F HN 0.640 nan 8.300 nan 0.000 0.548 11 G N 0.981 109.785 108.800 0.007 0.000 2.695 11 G HA2 0.160 4.120 3.960 -0.000 0.000 0.213 11 G HA3 0.160 4.120 3.960 -0.000 0.000 0.213 11 G C 1.094 175.943 174.900 -0.085 0.000 1.406 11 G CA -0.335 44.769 45.100 0.006 0.000 1.049 11 G HN 0.106 nan 8.290 nan 0.000 0.573 12 R N -0.746 119.752 120.500 -0.002 0.000 2.080 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 12 R C 2.553 178.854 176.300 0.002 0.000 1.137 12 R CA 0.974 57.081 56.100 0.011 0.000 0.943 12 R CB -0.880 29.465 30.300 0.074 0.000 0.846 12 R HN 0.482 nan 8.270 nan 0.000 0.431 13 I N -0.412 120.180 120.570 0.036 0.000 2.113 13 I HA -0.163 4.007 4.170 -0.000 0.000 0.238 13 I C 2.445 178.569 176.117 0.011 0.000 1.070 13 I CA 1.739 63.079 61.300 0.066 0.000 1.332 13 I CB -1.989 36.077 38.000 0.109 0.000 1.044 13 I HN 0.207 nan 8.210 nan 0.000 0.402 14 G N 1.015 109.805 108.800 -0.017 0.000 2.476 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 14 G C 1.914 176.696 174.900 -0.196 0.000 1.164 14 G CA 0.584 45.668 45.100 -0.026 0.000 0.768 14 G HN 0.323 nan 8.290 nan 0.000 0.560 15 R N -0.751 119.432 120.500 -0.529 0.000 2.073 15 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 15 R C 2.785 179.001 176.300 -0.139 0.000 1.134 15 R CA 1.312 57.054 56.100 -0.596 0.000 0.952 15 R CB -0.413 29.532 30.300 -0.592 0.000 0.850 15 R HN 0.285 nan 8.270 nan 0.000 0.433 16 M N 0.374 119.917 119.600 -0.096 0.000 2.082 16 M HA -0.171 4.309 4.480 -0.000 0.000 0.258 16 M C 2.441 178.647 176.300 -0.156 0.000 1.069 16 M CA 1.520 56.775 55.300 -0.075 0.000 1.102 16 M CB -0.798 31.792 32.600 -0.015 0.000 1.336 16 M HN 0.005 nan 8.290 nan 0.000 0.404 17 V N -0.119 119.735 119.914 -0.100 0.000 2.287 17 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 17 V C 2.220 178.247 176.094 -0.113 0.000 1.053 17 V CA 1.956 64.177 62.300 -0.131 0.000 1.027 17 V CB -0.919 30.875 31.823 -0.048 0.000 0.646 17 V HN 0.286 nan 8.190 nan 0.000 0.447 18 F N 0.933 120.811 119.950 -0.120 0.000 2.102 18 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 18 F C 2.567 178.274 175.800 -0.154 0.000 1.105 18 F CA 1.936 59.894 58.000 -0.071 0.000 1.239 18 F CB -0.423 38.654 39.000 0.127 0.000 0.991 18 F HN 0.173 nan 8.300 nan 0.000 0.474 19 Q N -0.093 119.623 119.800 -0.139 0.000 2.170 19 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 19 Q C 2.436 178.214 176.000 -0.370 0.000 0.976 19 Q CA 1.308 57.008 55.803 -0.171 0.000 0.858 19 Q CB -0.517 28.276 28.738 0.091 0.000 0.907 19 Q HN 0.535 nan 8.270 nan 0.000 0.433 20 A N 1.144 123.640 122.820 -0.539 0.000 1.902 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 20 A C 2.049 179.235 177.584 -0.663 0.000 1.181 20 A CA 1.104 52.629 52.037 -0.854 0.000 0.623 20 A CB -0.598 17.805 19.000 -0.995 0.000 0.818 20 A HN 0.287 nan 8.150 nan 0.000 0.443 21 I N -0.484 119.755 120.570 -0.552 0.000 2.127 21 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 21 I C 2.553 178.367 176.117 -0.505 0.000 1.075 21 I CA 1.408 62.415 61.300 -0.487 0.000 1.334 21 I CB -0.614 37.108 38.000 -0.463 0.000 1.040 21 I HN 0.385 nan 8.210 nan 0.000 0.405 22 C N 0.380 119.266 119.300 -0.690 0.000 2.429 22 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 22 C C 2.585 177.358 174.990 -0.361 0.000 1.262 22 C CA 1.082 59.670 59.018 -0.716 0.000 1.733 22 C CB -1.070 25.839 27.740 -1.385 0.000 2.010 22 C HN 0.560 nan 8.230 nan 0.000 0.483 23 D N 0.336 120.614 120.400 -0.203 0.000 2.123 23 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 23 D C 2.053 178.356 176.300 0.006 0.000 0.992 23 D CA 1.317 55.351 54.000 0.056 0.000 0.833 23 D CB -0.210 40.683 40.800 0.154 0.000 0.954 23 D HN 0.561 nan 8.370 nan 0.000 0.455 24 Q N -0.869 118.861 119.800 -0.117 0.000 2.466 24 Q HA 0.145 4.485 4.340 -0.000 0.000 0.210 24 Q C 1.083 177.031 176.000 -0.088 0.000 0.961 24 Q CA 0.438 56.193 55.803 -0.081 0.000 0.953 24 Q CB 0.287 28.939 28.738 -0.143 0.000 1.011 24 Q HN 0.423 nan 8.270 nan 0.000 0.516 25 G N 0.918 109.655 108.800 -0.106 0.000 2.249 25 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 25 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 25 G C 0.365 175.187 174.900 -0.131 0.000 1.036 25 G CA 0.125 45.166 45.100 -0.099 0.000 0.824 25 G HN 0.285 nan 8.290 nan 0.000 0.504 26 L N -0.546 120.566 121.223 -0.185 0.000 2.416 26 L HA 0.440 4.780 4.340 -0.000 0.000 0.216 26 L C 1.635 178.370 176.870 -0.226 0.000 1.098 26 L CA -0.208 54.519 54.840 -0.188 0.000 0.840 26 L CB -0.178 41.760 42.059 -0.202 0.000 0.981 26 L HN 0.456 nan 8.230 nan 0.000 0.462 27 I N 0.687 121.088 120.570 -0.282 0.000 2.742 27 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 27 I C 1.371 177.298 176.117 -0.318 0.000 1.186 27 I CA 1.117 62.217 61.300 -0.332 0.000 1.417 27 I CB -0.246 37.540 38.000 -0.356 0.000 1.377 27 I HN 0.417 nan 8.210 nan 0.000 0.556 28 G N 4.242 112.750 108.800 -0.488 0.000 4.365 28 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.214 28 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.214 28 G C 0.934 175.719 174.900 -0.192 0.000 1.450 28 G CA 0.938 45.804 45.100 -0.389 0.000 0.937 28 G HN 0.914 nan 8.290 nan 0.000 0.625 29 T N -1.038 113.435 114.554 -0.136 0.000 2.545 29 T HA 0.033 4.383 4.350 -0.000 0.000 0.261 29 T C 1.857 176.501 174.700 -0.094 0.000 1.097 29 T CA 2.100 64.147 62.100 -0.089 0.000 1.189 29 T CB -0.394 68.430 68.868 -0.073 0.000 0.863 29 T HN 0.437 nan 8.240 nan 0.000 0.405 30 E N 0.957 121.089 120.200 -0.112 0.000 2.060 30 E HA 0.250 4.600 4.350 -0.000 0.000 0.189 30 E C 0.870 177.395 176.600 -0.125 0.000 0.974 30 E CA 0.509 56.843 56.400 -0.109 0.000 0.808 30 E CB 0.078 29.709 29.700 -0.114 0.000 0.768 30 E HN 0.582 nan 8.360 nan 0.000 0.453 31 I N 1.555 122.029 120.570 -0.160 0.000 2.474 31 I HA 0.148 4.318 4.170 -0.000 0.000 0.294 31 I C -0.296 175.711 176.117 -0.184 0.000 1.005 31 I CA -0.656 60.551 61.300 -0.155 0.000 1.113 31 I CB 1.834 39.733 38.000 -0.168 0.000 1.289 31 I HN -0.205 nan 8.210 nan 0.000 0.436 32 D N 6.565 126.904 120.400 -0.101 0.000 2.473 32 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 32 D C -0.617 175.736 176.300 0.088 0.000 1.089 32 D CA -0.367 53.602 54.000 -0.052 0.000 0.883 32 D CB 1.457 42.296 40.800 0.064 0.000 1.029 32 D HN 0.101 nan 8.370 nan 0.000 0.517 33 V N 5.470 125.471 119.914 0.145 0.000 2.302 33 V HA -0.023 4.097 4.120 -0.000 0.000 0.244 33 V C 1.927 178.168 176.094 0.244 0.000 1.160 33 V CA -0.261 62.165 62.300 0.211 0.000 1.127 33 V CB 0.536 32.562 31.823 0.338 0.000 1.253 33 V HN 0.424 nan 8.190 nan 0.000 0.496 34 V N 3.398 123.417 119.914 0.176 0.000 2.392 34 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 34 V C 1.095 177.238 176.094 0.082 0.000 1.059 34 V CA 1.941 64.322 62.300 0.135 0.000 1.051 34 V CB -0.689 31.215 31.823 0.134 0.000 0.658 34 V HN 0.976 nan 8.190 nan 0.000 0.455 35 A N -1.206 121.664 122.820 0.082 0.000 2.567 35 A HA 0.639 4.959 4.320 -0.000 0.000 0.291 35 A C -1.165 176.401 177.584 -0.030 0.000 1.048 35 A CA 0.069 52.110 52.037 0.007 0.000 0.661 35 A CB 1.382 20.407 19.000 0.043 0.000 1.288 35 A HN 0.790 nan 8.150 nan 0.000 0.424 36 V N -1.187 118.610 119.914 -0.194 0.000 2.680 36 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 36 V C -0.570 175.421 176.094 -0.170 0.000 1.052 36 V CA -0.814 61.308 62.300 -0.297 0.000 0.908 36 V CB 1.297 32.547 31.823 -0.955 0.000 1.001 36 V HN 1.055 nan 8.190 nan 0.000 0.431 37 V N 3.437 123.340 119.914 -0.018 0.000 2.495 37 V HA 0.742 4.862 4.120 -0.000 0.000 0.298 37 V C -0.463 175.697 176.094 0.110 0.000 1.031 37 V CA -0.050 62.276 62.300 0.044 0.000 0.871 37 V CB 1.370 33.245 31.823 0.087 0.000 0.988 37 V HN 1.143 nan 8.190 nan 0.000 0.432 38 D N 2.548 123.035 120.400 0.144 0.000 2.692 38 D HA 0.281 4.921 4.640 -0.000 0.000 0.290 38 D C 0.531 176.955 176.300 0.207 0.000 1.281 38 D CA -0.546 53.589 54.000 0.224 0.000 0.804 38 D CB 2.042 43.046 40.800 0.341 0.000 1.331 38 D HN 0.274 nan 8.370 nan 0.000 0.432 39 M N -0.016 119.707 119.600 0.205 0.000 2.539 39 M HA -0.015 4.465 4.480 -0.000 0.000 0.261 39 M C 0.977 177.356 176.300 0.133 0.000 1.069 39 M CA 1.004 56.393 55.300 0.148 0.000 1.081 39 M CB -1.006 31.674 32.600 0.133 0.000 1.412 39 M HN 0.170 nan 8.290 nan 0.000 0.482 40 S N -0.044 115.773 115.700 0.195 0.000 2.548 40 S HA 0.457 4.927 4.470 -0.000 0.000 0.286 40 S C 0.569 175.253 174.600 0.140 0.000 1.098 40 S CA -0.527 57.739 58.200 0.109 0.000 0.930 40 S CB 1.657 64.878 63.200 0.034 0.000 1.070 40 S HN 0.373 nan 8.310 nan 0.000 0.480 41 T N 0.218 114.788 114.554 0.026 0.000 3.182 41 T HA 0.290 4.640 4.350 -0.000 0.000 0.277 41 T C 0.173 174.829 174.700 -0.074 0.000 1.013 41 T CA -0.422 61.710 62.100 0.054 0.000 0.900 41 T CB -0.436 68.457 68.868 0.042 0.000 1.098 41 T HN 0.441 nan 8.240 nan 0.000 0.543 42 N N 1.989 120.544 118.700 -0.243 0.000 2.434 42 N HA 0.311 5.051 4.740 -0.000 0.000 0.273 42 N C 1.403 176.708 175.510 -0.341 0.000 1.210 42 N CA 0.249 53.157 53.050 -0.237 0.000 0.992 42 N CB 0.868 39.233 38.487 -0.204 0.000 1.355 42 N HN 0.464 nan 8.380 nan 0.000 0.495 43 A N 3.981 126.742 122.820 -0.098 0.000 1.978 43 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 43 A C 1.849 179.485 177.584 0.087 0.000 1.170 43 A CA 1.255 53.328 52.037 0.059 0.000 0.636 43 A CB -0.220 18.835 19.000 0.092 0.000 0.810 43 A HN 0.770 nan 8.150 nan 0.000 0.448 44 E N -1.735 118.499 120.200 0.057 0.000 2.110 44 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 44 E C 1.844 178.556 176.600 0.186 0.000 0.988 44 E CA 1.389 57.857 56.400 0.113 0.000 0.804 44 E CB -0.285 29.463 29.700 0.081 0.000 0.745 44 E HN 0.799 nan 8.360 nan 0.000 0.458 45 Y N 0.560 120.841 120.300 -0.032 0.000 2.220 45 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 45 Y C 1.826 177.866 175.900 0.232 0.000 1.129 45 Y CA 1.063 59.186 58.100 0.038 0.000 1.161 45 Y CB -0.253 38.131 38.460 -0.127 0.000 0.997 45 Y HN -0.080 nan 8.280 nan 0.000 0.522 46 F N -0.036 120.006 119.950 0.154 0.000 2.134 46 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 46 F C 2.648 178.525 175.800 0.127 0.000 1.097 46 F CA 0.905 58.983 58.000 0.131 0.000 1.264 46 F CB -1.565 37.557 39.000 0.204 0.000 1.001 46 F HN 0.125 nan 8.300 nan 0.000 0.479 47 A N -0.554 122.464 122.820 0.330 0.000 1.883 47 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 47 A C 2.169 179.875 177.584 0.204 0.000 1.186 47 A CA 1.734 53.921 52.037 0.250 0.000 0.624 47 A CB -1.615 17.513 19.000 0.213 0.000 0.822 47 A HN 0.462 nan 8.150 nan 0.000 0.444 48 Y N 0.652 121.017 120.300 0.108 0.000 2.128 48 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 48 Y C 2.418 178.371 175.900 0.088 0.000 1.154 48 Y CA 2.372 60.547 58.100 0.125 0.000 1.149 48 Y CB -0.581 37.951 38.460 0.120 0.000 0.976 48 Y HN 0.454 nan 8.280 nan 0.000 0.505 49 Q N -0.638 119.053 119.800 -0.182 0.000 2.167 49 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 49 Q C 2.199 178.125 176.000 -0.125 0.000 0.970 49 Q CA 1.809 57.455 55.803 -0.262 0.000 0.855 49 Q CB -0.124 28.520 28.738 -0.157 0.000 0.911 49 Q HN 0.586 nan 8.270 nan 0.000 0.438 50 M N -0.332 119.269 119.600 0.001 0.000 2.435 50 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 50 M C 1.617 177.893 176.300 -0.039 0.000 1.104 50 M CA 0.973 56.321 55.300 0.080 0.000 1.140 50 M CB 0.208 32.968 32.600 0.267 0.000 1.372 50 M HN -0.038 nan 8.290 nan 0.000 0.456 51 K N -0.483 119.810 120.400 -0.179 0.000 2.366 51 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 51 K C -0.137 175.992 176.600 -0.785 0.000 1.044 51 K CA 0.694 56.706 56.287 -0.458 0.000 0.973 51 K CB 0.231 32.433 32.500 -0.497 0.000 0.767 51 K HN 0.346 nan 8.250 nan 0.000 0.475 52 H N -0.040 118.933 119.070 -0.163 0.000 2.840 52 H HA 0.223 4.779 4.556 -0.000 0.000 0.340 52 H C -1.378 173.858 175.328 -0.152 0.000 1.004 52 H CA -0.621 55.325 56.048 -0.169 0.000 1.288 52 H CB 1.610 31.225 29.762 -0.245 0.000 1.607 52 H HN 0.016 nan 8.280 nan 0.000 0.522 53 D N 2.124 122.541 120.400 0.028 0.000 2.593 53 D HA 0.132 4.772 4.640 -0.000 0.000 0.251 53 D C 0.596 176.902 176.300 0.010 0.000 1.140 53 D CA -0.398 53.623 54.000 0.035 0.000 0.855 53 D CB 2.081 42.944 40.800 0.106 0.000 1.267 53 D HN 0.408 nan 8.370 nan 0.000 0.532 54 T N 1.975 116.529 114.554 -0.000 0.000 2.699 54 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 54 T C 1.790 176.438 174.700 -0.086 0.000 1.036 54 T CA 1.073 63.160 62.100 -0.021 0.000 1.147 54 T CB 0.297 69.167 68.868 0.003 0.000 0.862 54 T HN 0.294 nan 8.240 nan 0.000 0.446 55 V N 0.156 119.969 119.914 -0.168 0.000 2.672 55 V HA 0.018 4.138 4.120 -0.000 0.000 0.242 55 V C 1.896 177.700 176.094 -0.483 0.000 1.059 55 V CA 0.914 62.993 62.300 -0.367 0.000 1.081 55 V CB -0.300 31.192 31.823 -0.552 0.000 0.752 55 V HN 0.516 nan 8.190 nan 0.000 0.472 56 H N 0.210 119.239 119.070 -0.069 0.000 2.551 56 H HA 0.406 4.962 4.556 -0.000 0.000 0.271 56 H C 1.388 176.628 175.328 -0.147 0.000 0.984 56 H CA 0.803 56.751 56.048 -0.167 0.000 1.164 56 H CB 0.129 29.814 29.762 -0.129 0.000 1.437 56 H HN 0.474 nan 8.280 nan 0.000 0.550 57 G N 1.582 110.362 108.800 -0.033 0.000 2.598 57 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 57 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 57 G C -0.187 174.700 174.900 -0.022 0.000 1.302 57 G CA -0.300 44.780 45.100 -0.033 0.000 0.903 57 G HN 0.405 nan 8.290 nan 0.000 0.575 58 R N 1.741 122.212 120.500 -0.049 0.000 2.459 58 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 58 R C -1.515 174.696 176.300 -0.148 0.000 1.050 58 R CA -0.796 55.242 56.100 -0.103 0.000 1.055 58 R CB 0.748 30.996 30.300 -0.088 0.000 1.045 58 R HN 0.591 nan 8.270 nan 0.000 0.495 59 P HA 0.103 nan 4.420 nan 0.000 0.274 59 P C -0.773 176.249 177.300 -0.464 0.000 1.231 59 P CA -0.321 62.474 63.100 -0.508 0.000 0.790 59 P CB 0.934 31.957 31.700 -1.128 0.000 0.951 60 K N 0.858 121.068 120.400 -0.317 0.000 2.459 60 K HA 0.055 4.374 4.320 -0.000 0.000 0.193 60 K C 0.801 177.369 176.600 -0.053 0.000 1.030 60 K CA 0.629 56.856 56.287 -0.100 0.000 1.026 60 K CB -0.577 31.954 32.500 0.052 0.000 0.809 60 K HN 0.611 nan 8.250 nan 0.000 0.504 61 Y N -0.507 119.804 120.300 0.018 0.000 2.602 61 Y HA 0.506 5.056 4.550 -0.000 0.000 0.330 61 Y C 0.359 176.276 175.900 0.028 0.000 1.114 61 Y CA -1.668 56.443 58.100 0.017 0.000 1.182 61 Y CB 0.127 38.591 38.460 0.006 0.000 1.305 61 Y HN -0.138 nan 8.280 nan 0.000 0.502 62 T N -0.232 114.454 114.554 0.220 0.000 2.799 62 T HA 0.680 5.029 4.350 -0.000 0.000 0.286 62 T C -0.829 174.017 174.700 0.244 0.000 0.973 62 T CA -0.651 61.537 62.100 0.147 0.000 1.035 62 T CB 0.927 69.860 68.868 0.108 0.000 0.932 62 T HN 0.630 nan 8.240 nan 0.000 0.469 63 V N 3.168 123.196 119.914 0.189 0.000 2.487 63 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 63 V C -0.173 176.015 176.094 0.157 0.000 1.028 63 V CA -0.754 61.682 62.300 0.226 0.000 0.860 63 V CB 1.434 33.419 31.823 0.271 0.000 0.991 63 V HN 1.081 nan 8.190 nan 0.000 0.427 64 E N 3.002 123.293 120.200 0.152 0.000 2.356 64 E HA 0.787 5.137 4.350 -0.000 0.000 0.275 64 E C -1.220 175.449 176.600 0.115 0.000 0.904 64 E CA -0.807 55.665 56.400 0.120 0.000 0.757 64 E CB 2.416 32.174 29.700 0.097 0.000 1.232 64 E HN 0.825 nan 8.360 nan 0.000 0.442 65 A N 2.890 125.772 122.820 0.103 0.000 2.304 65 A HA 0.668 4.988 4.320 -0.000 0.000 0.323 65 A C -0.406 177.217 177.584 0.064 0.000 1.195 65 A CA -0.414 51.678 52.037 0.091 0.000 0.826 65 A CB 0.798 19.858 19.000 0.100 0.000 1.184 65 A HN 0.517 nan 8.150 nan 0.000 0.496 66 V N -0.128 119.816 119.914 0.050 0.000 3.156 66 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 66 V C -0.703 175.406 176.094 0.024 0.000 1.208 66 V CA -1.231 61.090 62.300 0.035 0.000 1.063 66 V CB 1.673 33.514 31.823 0.029 0.000 1.098 66 V HN 0.771 nan 8.190 nan 0.000 0.452 67 K N 0.788 121.198 120.400 0.016 0.000 2.182 67 K HA 0.478 4.798 4.320 -0.000 0.000 0.262 67 K C 1.124 177.727 176.600 0.004 0.000 0.957 67 K CA 0.149 56.442 56.287 0.009 0.000 0.842 67 K CB 1.906 34.410 32.500 0.008 0.000 1.099 67 K HN 0.906 nan 8.250 nan 0.000 0.438 68 S N 0.824 116.524 115.700 -0.000 0.000 2.368 68 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 68 S C 0.688 175.286 174.600 -0.004 0.000 1.030 68 S CA 0.613 58.810 58.200 -0.005 0.000 0.999 68 S CB 0.057 63.252 63.200 -0.008 0.000 0.844 68 S HN 0.398 nan 8.310 nan 0.000 0.459 69 S N 2.345 118.043 115.700 -0.003 0.000 2.521 69 S HA 0.499 4.969 4.470 -0.000 0.000 0.295 69 S C -2.349 172.250 174.600 -0.000 0.000 1.098 69 S CA -1.322 56.877 58.200 -0.002 0.000 0.999 69 S CB 2.195 65.392 63.200 -0.004 0.000 1.034 69 S HN 0.218 nan 8.310 nan 0.000 0.483 70 P HA -0.039 nan 4.420 nan 0.000 0.234 70 P C 0.663 177.963 177.300 0.001 0.000 1.162 70 P CA 0.744 63.845 63.100 0.002 0.000 0.759 70 P CB 0.046 31.747 31.700 0.003 0.000 0.813 71 S N 0.135 115.834 115.700 -0.001 0.000 2.371 71 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 71 S C 1.259 175.857 174.600 -0.003 0.000 1.036 71 S CA 0.334 58.532 58.200 -0.002 0.000 0.965 71 S CB -1.137 62.061 63.200 -0.003 0.000 0.845 71 S HN 0.207 nan 8.310 nan 0.000 0.475 72 V N 3.289 123.201 119.914 -0.004 0.000 2.814 72 V HA 0.048 4.168 4.120 -0.000 0.000 0.307 72 V C 1.579 177.671 176.094 -0.004 0.000 1.089 72 V CA 0.007 62.304 62.300 -0.005 0.000 1.212 72 V CB 0.428 32.248 31.823 -0.005 0.000 0.912 72 V HN 0.482 nan 8.190 nan 0.000 0.497 73 E N 3.658 123.854 120.200 -0.007 0.000 2.076 73 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 73 E C 0.922 177.518 176.600 -0.007 0.000 0.979 73 E CA 1.376 57.772 56.400 -0.007 0.000 0.807 73 E CB -0.616 29.078 29.700 -0.010 0.000 0.761 73 E HN 1.037 nan 8.360 nan 0.000 0.454 74 T N -1.029 113.519 114.554 -0.010 0.000 2.807 74 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 74 T C 0.068 174.765 174.700 -0.006 0.000 0.993 74 T CA -0.405 61.688 62.100 -0.010 0.000 0.970 74 T CB 1.864 70.719 68.868 -0.023 0.000 0.950 74 T HN 0.370 nan 8.240 nan 0.000 0.441 75 A N 3.210 126.032 122.820 0.004 0.000 2.609 75 A HA 0.302 4.622 4.320 -0.000 0.000 0.232 75 A C 0.953 178.542 177.584 0.009 0.000 1.041 75 A CA 0.359 52.403 52.037 0.013 0.000 0.753 75 A CB -0.174 18.843 19.000 0.028 0.000 0.966 75 A HN 1.007 nan 8.150 nan 0.000 0.510 76 D N 0.240 120.649 120.400 0.014 0.000 2.594 76 D HA 0.275 4.915 4.640 -0.000 0.000 0.256 76 D C -0.599 175.715 176.300 0.022 0.000 1.393 76 D CA -0.011 54.000 54.000 0.018 0.000 0.797 76 D CB -0.459 40.345 40.800 0.006 0.000 1.110 76 D HN 0.198 nan 8.370 nan 0.000 0.495 77 V N 0.885 120.813 119.914 0.024 0.000 2.638 77 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 77 V C -0.891 175.222 176.094 0.031 0.000 1.052 77 V CA -0.855 61.452 62.300 0.012 0.000 0.885 77 V CB 2.331 34.152 31.823 -0.002 0.000 0.999 77 V HN 0.009 nan 8.190 nan 0.000 0.424 78 L N 4.800 126.033 121.223 0.017 0.000 2.295 78 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 78 L C -0.269 176.637 176.870 0.060 0.000 1.035 78 L CA -0.042 54.828 54.840 0.050 0.000 0.806 78 L CB 1.916 43.978 42.059 0.005 0.000 1.214 78 L HN 0.486 nan 8.230 nan 0.000 0.426 79 V N 5.157 125.130 119.914 0.099 0.000 2.325 79 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 79 V C -0.348 175.842 176.094 0.160 0.000 1.016 79 V CA -0.733 61.628 62.300 0.103 0.000 0.818 79 V CB 1.531 33.399 31.823 0.074 0.000 1.019 79 V HN 0.404 nan 8.190 nan 0.000 0.434 80 V N 4.863 124.898 119.914 0.203 0.000 2.370 80 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 80 V C 0.787 176.975 176.094 0.156 0.000 1.029 80 V CA -0.686 61.740 62.300 0.211 0.000 0.870 80 V CB 1.269 33.215 31.823 0.206 0.000 0.984 80 V HN 0.971 nan 8.190 nan 0.000 0.451 81 N N 4.381 123.172 118.700 0.150 0.000 2.708 81 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 81 N C 1.242 176.814 175.510 0.104 0.000 1.017 81 N CA 1.540 54.657 53.050 0.112 0.000 0.742 81 N CB -0.949 37.582 38.487 0.074 0.000 0.943 81 N HN 1.410 nan 8.380 nan 0.000 0.539 82 G N -1.358 107.508 108.800 0.110 0.000 2.336 82 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.233 82 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.233 82 G C 0.003 174.971 174.900 0.114 0.000 1.053 82 G CA 0.624 45.781 45.100 0.095 0.000 0.625 82 G HN 0.809 nan 8.290 nan 0.000 0.511 83 H N 1.911 121.007 119.070 0.042 0.000 2.815 83 H HA 0.628 5.184 4.556 -0.000 0.000 0.350 83 H C 0.772 176.134 175.328 0.057 0.000 1.080 83 H CA 0.194 56.268 56.048 0.043 0.000 1.433 83 H CB 0.358 30.142 29.762 0.037 0.000 1.432 83 H HN 0.335 nan 8.280 nan 0.000 0.592 84 R N 4.720 124.942 120.500 -0.464 0.000 2.255 84 R HA 0.293 4.633 4.340 -0.000 0.000 0.326 84 R C -0.833 175.280 176.300 -0.311 0.000 0.986 84 R CA -0.827 55.107 56.100 -0.277 0.000 0.847 84 R CB 0.669 30.852 30.300 -0.194 0.000 1.111 84 R HN 0.493 nan 8.270 nan 0.000 0.452 85 I N 3.225 123.725 120.570 -0.117 0.000 2.404 85 I HA 0.218 4.387 4.170 -0.000 0.000 0.293 85 I C 0.178 176.241 176.117 -0.089 0.000 0.992 85 I CA -0.502 60.748 61.300 -0.083 0.000 1.149 85 I CB 1.477 39.425 38.000 -0.088 0.000 1.315 85 I HN 0.115 nan 8.210 nan 0.000 0.446 86 K N 4.208 124.563 120.400 -0.075 0.000 2.276 86 K HA 0.330 4.650 4.320 -0.000 0.000 0.283 86 K C -1.036 175.518 176.600 -0.078 0.000 1.044 86 K CA -0.328 55.924 56.287 -0.058 0.000 0.944 86 K CB 1.117 33.596 32.500 -0.035 0.000 1.012 86 K HN 0.601 nan 8.250 nan 0.000 0.472 87 C N 4.269 123.545 119.300 -0.040 0.000 2.200 87 C HA 0.270 4.730 4.460 -0.000 0.000 0.328 87 C C 0.523 175.516 174.990 0.006 0.000 1.148 87 C CA -0.937 58.079 59.018 -0.004 0.000 1.624 87 C CB -0.684 27.126 27.740 0.117 0.000 2.167 87 C HN 0.370 nan 8.230 nan 0.000 0.484 88 V N 3.729 123.628 119.914 -0.025 0.000 2.617 88 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 88 V C 0.260 176.348 176.094 -0.010 0.000 1.048 88 V CA -0.699 61.577 62.300 -0.040 0.000 0.964 88 V CB 1.657 33.417 31.823 -0.106 0.000 1.004 88 V HN 0.696 nan 8.190 nan 0.000 0.466 89 K N 3.302 123.691 120.400 -0.018 0.000 2.401 89 K HA 0.452 4.772 4.320 -0.000 0.000 0.278 89 K C 0.104 176.700 176.600 -0.007 0.000 1.018 89 K CA 0.388 56.677 56.287 0.003 0.000 0.981 89 K CB 0.600 33.094 32.500 -0.010 0.000 0.933 89 K HN 0.871 nan 8.250 nan 0.000 0.477 90 A N 4.000 126.844 122.820 0.039 0.000 2.366 90 A HA 0.315 4.635 4.320 -0.000 0.000 0.249 90 A C -0.599 177.005 177.584 0.033 0.000 1.084 90 A CA -0.223 51.848 52.037 0.056 0.000 0.794 90 A CB 0.305 19.373 19.000 0.114 0.000 1.034 90 A HN 0.711 nan 8.150 nan 0.000 0.491 91 Q N -0.330 119.494 119.800 0.041 0.000 2.394 91 Q HA 0.363 4.703 4.340 -0.000 0.000 0.273 91 Q C 0.589 176.639 176.000 0.084 0.000 1.089 91 Q CA -0.714 55.102 55.803 0.022 0.000 0.812 91 Q CB 1.864 30.574 28.738 -0.047 0.000 1.353 91 Q HN 0.841 nan 8.270 nan 0.000 0.438 92 R N 0.493 121.038 120.500 0.076 0.000 2.075 92 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 92 R C 0.427 176.810 176.300 0.139 0.000 1.126 92 R CA 1.007 57.185 56.100 0.131 0.000 0.963 92 R CB 0.098 30.450 30.300 0.086 0.000 0.858 92 R HN 0.438 nan 8.270 nan 0.000 0.435 93 N N 0.373 119.081 118.700 0.013 0.000 2.417 93 N HA 0.143 4.883 4.740 -0.000 0.000 0.274 93 N C -2.229 173.153 175.510 -0.213 0.000 0.987 93 N CA -2.217 50.778 53.050 -0.091 0.000 0.912 93 N CB 1.843 40.298 38.487 -0.053 0.000 1.177 93 N HN -0.299 nan 8.380 nan 0.000 0.490 94 P HA -0.138 nan 4.420 nan 0.000 0.218 94 P C 0.559 177.727 177.300 -0.220 0.000 1.146 94 P CA 1.162 63.964 63.100 -0.496 0.000 0.813 94 P CB 0.183 31.203 31.700 -1.133 0.000 0.778 95 A N -0.538 122.173 122.820 -0.181 0.000 2.172 95 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 95 A C 1.657 179.198 177.584 -0.072 0.000 1.154 95 A CA 1.476 53.465 52.037 -0.081 0.000 0.701 95 A CB -0.922 18.037 19.000 -0.069 0.000 0.789 95 A HN 0.118 nan 8.150 nan 0.000 0.465 96 D N -0.471 119.867 120.400 -0.104 0.000 2.339 96 D HA 0.147 4.786 4.640 -0.000 0.000 0.217 96 D C 0.226 176.425 176.300 -0.167 0.000 1.050 96 D CA 0.120 54.058 54.000 -0.104 0.000 0.856 96 D CB 0.087 40.838 40.800 -0.083 0.000 0.922 96 D HN 0.380 nan 8.370 nan 0.000 0.518 97 L N 2.813 123.886 121.223 -0.249 0.000 2.367 97 L HA 0.145 4.484 4.340 -0.000 0.000 0.275 97 L C -1.551 175.017 176.870 -0.504 0.000 1.129 97 L CA -1.369 53.157 54.840 -0.523 0.000 0.839 97 L CB 0.760 42.261 42.059 -0.930 0.000 1.133 97 L HN -0.241 nan 8.230 nan 0.000 0.453 98 P HA -0.060 nan 4.420 nan 0.000 0.249 98 P C 0.520 177.737 177.300 -0.139 0.000 1.686 98 P CA 0.153 63.112 63.100 -0.235 0.000 0.873 98 P CB -0.200 31.388 31.700 -0.187 0.000 1.828 99 W N 0.932 122.234 121.300 0.003 0.000 2.354 99 W HA -0.098 4.561 4.660 -0.000 0.000 0.315 99 W C 2.631 179.143 176.519 -0.012 0.000 1.206 99 W CA 0.913 58.256 57.345 -0.003 0.000 1.290 99 W CB -1.210 28.252 29.460 0.003 0.000 1.152 99 W HN 0.134 nan 8.180 nan 0.000 0.489 100 G N 0.580 109.513 108.800 0.223 0.000 2.440 100 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 100 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 100 G C 1.424 176.371 174.900 0.078 0.000 1.154 100 G CA 1.321 46.491 45.100 0.116 0.000 0.767 100 G HN 0.244 nan 8.290 nan 0.000 0.552 101 K N 0.105 120.537 120.400 0.055 0.000 2.209 101 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 101 K C 2.173 178.797 176.600 0.039 0.000 1.048 101 K CA 0.821 57.124 56.287 0.028 0.000 0.940 101 K CB -0.212 32.286 32.500 -0.003 0.000 0.729 101 K HN 0.381 nan 8.250 nan 0.000 0.451 102 L N -0.522 120.744 121.223 0.073 0.000 2.529 102 L HA 0.173 4.512 4.340 -0.000 0.000 0.223 102 L C 1.072 178.001 176.870 0.099 0.000 1.113 102 L CA 0.459 55.351 54.840 0.086 0.000 0.861 102 L CB 0.298 42.433 42.059 0.126 0.000 1.012 102 L HN 0.543 nan 8.230 nan 0.000 0.461 103 G N 0.515 109.375 108.800 0.101 0.000 2.137 103 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.237 103 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.237 103 G C 0.066 175.016 174.900 0.082 0.000 1.002 103 G CA -0.055 45.091 45.100 0.077 0.000 0.702 103 G HN 0.078 nan 8.290 nan 0.000 0.515 104 V N 0.881 120.869 119.914 0.123 0.000 2.461 104 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 104 V C 0.915 176.970 176.094 -0.064 0.000 1.047 104 V CA 0.220 62.555 62.300 0.059 0.000 0.955 104 V CB 1.515 33.412 31.823 0.124 0.000 0.988 104 V HN 0.291 nan 8.190 nan 0.000 0.471 105 D N 2.326 122.659 120.400 -0.112 0.000 2.490 105 D HA 0.073 4.712 4.640 -0.000 0.000 0.244 105 D C -0.128 175.848 176.300 -0.539 0.000 0.979 105 D CA 1.069 54.890 54.000 -0.298 0.000 0.924 105 D CB 0.376 41.009 40.800 -0.278 0.000 1.075 105 D HN 0.549 nan 8.370 nan 0.000 0.488 106 Y N 0.967 121.155 120.300 -0.187 0.000 2.342 106 Y HA 0.408 4.957 4.550 -0.000 0.000 0.338 106 Y C 0.008 175.691 175.900 -0.362 0.000 0.965 106 Y CA -0.723 57.244 58.100 -0.221 0.000 1.159 106 Y CB 1.818 40.187 38.460 -0.151 0.000 1.157 106 Y HN -0.372 nan 8.280 nan 0.000 0.486 107 V N 5.676 125.367 119.914 -0.373 0.000 2.398 107 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 107 V C 0.055 175.951 176.094 -0.330 0.000 1.026 107 V CA -0.843 61.094 62.300 -0.605 0.000 0.868 107 V CB 1.483 32.656 31.823 -1.085 0.000 0.982 107 V HN 0.628 nan 8.190 nan 0.000 0.443 108 I N 4.108 124.535 120.570 -0.238 0.000 2.287 108 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 108 I C 0.279 176.369 176.117 -0.044 0.000 1.069 108 I CA -0.333 60.909 61.300 -0.097 0.000 1.237 108 I CB 0.963 38.938 38.000 -0.042 0.000 1.418 108 I HN 0.592 nan 8.210 nan 0.000 0.481 109 E N 5.490 125.691 120.200 0.001 0.000 2.003 109 E HA 0.101 4.450 4.350 -0.000 0.000 0.279 109 E C 0.189 176.896 176.600 0.180 0.000 1.132 109 E CA -0.180 56.307 56.400 0.144 0.000 0.888 109 E CB 0.412 30.264 29.700 0.252 0.000 1.056 109 E HN 0.531 nan 8.360 nan 0.000 0.399 110 S N 1.325 117.139 115.700 0.189 0.000 2.809 110 S HA 0.046 4.516 4.470 -0.000 0.000 0.248 110 S C 0.949 175.647 174.600 0.164 0.000 1.071 110 S CA 0.012 58.310 58.200 0.164 0.000 1.059 110 S CB -0.119 63.162 63.200 0.135 0.000 0.923 110 S HN 0.427 nan 8.310 nan 0.000 0.516 111 T N -2.496 112.178 114.554 0.200 0.000 3.067 111 T HA 0.407 4.757 4.350 -0.000 0.000 0.257 111 T C 1.818 176.543 174.700 0.042 0.000 1.105 111 T CA 0.874 63.059 62.100 0.143 0.000 1.104 111 T CB -0.497 68.484 68.868 0.188 0.000 0.925 111 T HN 1.327 nan 8.240 nan 0.000 0.498 112 G N 1.299 110.126 108.800 0.044 0.000 2.184 112 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 112 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 112 G C 0.668 175.506 174.900 -0.103 0.000 0.975 112 G CA 0.518 45.616 45.100 -0.003 0.000 0.642 112 G HN 0.570 nan 8.290 nan 0.000 0.536 113 L N -1.417 119.637 121.223 -0.282 0.000 2.556 113 L HA 0.417 4.757 4.340 -0.000 0.000 0.226 113 L C 0.770 177.230 176.870 -0.685 0.000 1.089 113 L CA 0.206 54.703 54.840 -0.572 0.000 0.864 113 L CB 0.149 41.662 42.059 -0.911 0.000 1.067 113 L HN 0.153 nan 8.230 nan 0.000 0.477 114 F N -0.483 119.517 119.950 0.083 0.000 2.739 114 F HA 0.173 4.700 4.527 -0.000 0.000 0.345 114 F C 1.599 177.449 175.800 0.082 0.000 1.373 114 F CA -0.581 57.466 58.000 0.078 0.000 1.160 114 F CB -0.279 38.776 39.000 0.092 0.000 1.137 114 F HN -0.124 nan 8.300 nan 0.000 0.524 115 T N -4.512 110.128 114.554 0.143 0.000 3.113 115 T HA -0.021 4.329 4.350 -0.000 0.000 0.256 115 T C 0.335 175.100 174.700 0.109 0.000 1.131 115 T CA 0.037 62.207 62.100 0.117 0.000 1.074 115 T CB -0.213 68.694 68.868 0.065 0.000 0.944 115 T HN 0.158 nan 8.240 nan 0.000 0.516 116 D N 1.188 121.661 120.400 0.123 0.000 2.295 116 D HA 0.271 4.910 4.640 -0.000 0.000 0.248 116 D C 1.233 177.599 176.300 0.111 0.000 1.154 116 D CA -0.507 53.554 54.000 0.101 0.000 0.857 116 D CB 1.491 42.347 40.800 0.093 0.000 1.117 116 D HN 0.022 nan 8.370 nan 0.000 0.468 117 K N 3.315 123.769 120.400 0.090 0.000 2.097 117 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 117 K C 1.415 178.065 176.600 0.084 0.000 1.052 117 K CA 1.796 58.136 56.287 0.088 0.000 0.932 117 K CB -0.436 32.108 32.500 0.074 0.000 0.716 117 K HN 0.502 nan 8.250 nan 0.000 0.455 118 L N 0.889 122.155 121.223 0.072 0.000 2.017 118 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 118 L C 2.283 179.185 176.870 0.053 0.000 1.073 118 L CA 1.933 56.808 54.840 0.058 0.000 0.745 118 L CB -0.530 41.560 42.059 0.051 0.000 0.894 118 L HN 0.180 nan 8.230 nan 0.000 0.432 119 K N -0.601 119.849 120.400 0.082 0.000 2.097 119 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 119 K C 2.188 178.791 176.600 0.005 0.000 1.050 119 K CA 1.165 57.503 56.287 0.085 0.000 0.938 119 K CB -0.360 32.284 32.500 0.240 0.000 0.718 119 K HN 0.294 nan 8.250 nan 0.000 0.442 120 A N 1.840 124.711 122.820 0.083 0.000 1.972 120 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 120 A C 1.748 179.356 177.584 0.040 0.000 1.169 120 A CA 1.371 53.462 52.037 0.090 0.000 0.635 120 A CB -0.360 18.744 19.000 0.172 0.000 0.810 120 A HN 0.302 nan 8.150 nan 0.000 0.446 121 E N -0.469 119.753 120.200 0.036 0.000 2.333 121 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 121 E C 1.935 178.529 176.600 -0.012 0.000 1.007 121 E CA 0.432 56.852 56.400 0.034 0.000 0.845 121 E CB -0.344 29.379 29.700 0.039 0.000 0.766 121 E HN 0.656 nan 8.360 nan 0.000 0.507 122 G N 1.064 109.803 108.800 -0.102 0.000 2.450 122 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.220 122 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.220 122 G C 1.237 176.085 174.900 -0.087 0.000 1.130 122 G CA 0.726 45.737 45.100 -0.149 0.000 0.760 122 G HN 0.320 nan 8.290 nan 0.000 0.557 123 H N 0.358 119.449 119.070 0.035 0.000 2.387 123 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 123 H C 2.682 178.068 175.328 0.096 0.000 1.090 123 H CA 1.035 57.169 56.048 0.143 0.000 1.332 123 H CB -0.088 29.670 29.762 -0.007 0.000 1.386 123 H HN 0.371 nan 8.280 nan 0.000 0.516 124 I N 0.703 121.346 120.570 0.123 0.000 2.315 124 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 124 I C 2.171 178.314 176.117 0.043 0.000 1.117 124 I CA 1.051 62.374 61.300 0.039 0.000 1.404 124 I CB -0.134 37.861 38.000 -0.008 0.000 1.071 124 I HN 0.109 nan 8.210 nan 0.000 0.419 125 K N 0.767 121.191 120.400 0.039 0.000 2.362 125 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 125 K C 1.902 178.532 176.600 0.050 0.000 1.046 125 K CA 1.118 57.418 56.287 0.023 0.000 0.952 125 K CB -0.236 32.263 32.500 -0.001 0.000 0.753 125 K HN 0.408 nan 8.250 nan 0.000 0.466 126 G N -0.294 108.579 108.800 0.122 0.000 2.880 126 G HA2 0.122 4.082 3.960 -0.000 0.000 0.209 126 G HA3 0.122 4.082 3.960 -0.000 0.000 0.209 126 G C 0.842 175.863 174.900 0.201 0.000 1.157 126 G CA 0.483 45.679 45.100 0.159 0.000 0.779 126 G HN 0.400 nan 8.290 nan 0.000 0.539 127 G N -1.526 107.375 108.800 0.168 0.000 2.260 127 G HA2 0.202 4.162 3.960 -0.000 0.000 0.179 127 G HA3 0.202 4.162 3.960 -0.000 0.000 0.179 127 G C 0.521 175.477 174.900 0.093 0.000 1.002 127 G CA 0.124 45.301 45.100 0.129 0.000 0.677 127 G HN 1.091 nan 8.290 nan 0.000 0.486 128 A N 0.164 123.032 122.820 0.079 0.000 2.313 128 A HA 0.778 5.098 4.320 -0.000 0.000 0.261 128 A C 1.173 178.671 177.584 -0.143 0.000 1.090 128 A CA 1.108 53.075 52.037 -0.117 0.000 0.807 128 A CB 0.863 19.671 19.000 -0.320 0.000 1.055 128 A HN 0.388 nan 8.150 nan 0.000 0.492 129 K N -0.584 119.664 120.400 -0.253 0.000 2.240 129 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 129 K C -0.162 176.305 176.600 -0.221 0.000 1.053 129 K CA 0.586 56.718 56.287 -0.257 0.000 0.973 129 K CB 0.096 32.381 32.500 -0.359 0.000 0.924 129 K HN 0.524 nan 8.250 nan 0.000 0.477 130 K N 1.166 121.366 120.400 -0.333 0.000 2.375 130 K HA 0.387 4.707 4.320 -0.000 0.000 0.249 130 K C -1.283 175.265 176.600 -0.087 0.000 0.942 130 K CA -0.785 55.429 56.287 -0.122 0.000 0.806 130 K CB 2.521 34.989 32.500 -0.053 0.000 1.227 130 K HN -0.105 nan 8.250 nan 0.000 0.430 131 V N 1.731 121.654 119.914 0.015 0.000 2.531 131 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 131 V C -0.586 175.527 176.094 0.031 0.000 1.034 131 V CA -0.997 61.300 62.300 -0.005 0.000 0.865 131 V CB 2.085 33.945 31.823 0.063 0.000 0.995 131 V HN 0.412 nan 8.190 nan 0.000 0.424 132 V N 6.259 126.172 119.914 -0.002 0.000 2.334 132 V HA 0.449 4.569 4.120 -0.000 0.000 0.281 132 V C -0.001 176.108 176.094 0.026 0.000 1.016 132 V CA -0.354 61.946 62.300 -0.000 0.000 0.832 132 V CB 1.514 33.312 31.823 -0.041 0.000 0.999 132 V HN 0.693 nan 8.190 nan 0.000 0.439 133 I N 4.452 125.058 120.570 0.060 0.000 2.379 133 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 133 I C 1.094 177.279 176.117 0.114 0.000 1.063 133 I CA 0.118 61.478 61.300 0.101 0.000 1.351 133 I CB 1.405 39.474 38.000 0.115 0.000 1.410 133 I HN 0.695 nan 8.210 nan 0.000 0.505 134 S N 5.254 121.040 115.700 0.143 0.000 3.456 134 S HA 0.636 5.106 4.470 -0.000 0.000 0.229 134 S C 0.098 174.886 174.600 0.313 0.000 1.416 134 S CA -0.355 57.994 58.200 0.248 0.000 1.197 134 S CB -0.316 63.014 63.200 0.217 0.000 1.201 134 S HN 0.804 nan 8.310 nan 0.000 0.479 135 A N 0.771 123.728 122.820 0.229 0.000 2.489 135 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 135 A C -3.409 174.226 177.584 0.084 0.000 1.004 135 A CA -1.393 50.709 52.037 0.109 0.000 0.626 135 A CB -0.159 18.879 19.000 0.065 0.000 1.345 135 A HN 0.292 nan 8.150 nan 0.000 0.447 136 P HA 0.417 nan 4.420 nan 0.000 0.265 136 P C -0.291 177.032 177.300 0.039 0.000 1.193 136 P CA 0.692 63.810 63.100 0.029 0.000 0.765 136 P CB 0.902 32.605 31.700 0.004 0.000 0.823 137 A N 2.615 125.458 122.820 0.039 0.000 2.322 137 A HA 0.780 5.100 4.320 -0.000 0.000 0.327 137 A C -0.252 177.354 177.584 0.036 0.000 1.134 137 A CA -0.284 51.781 52.037 0.047 0.000 0.831 137 A CB 1.028 20.061 19.000 0.055 0.000 1.288 137 A HN 0.522 nan 8.150 nan 0.000 0.472 138 S N -1.096 114.630 115.700 0.043 0.000 2.599 138 S HA 0.748 5.218 4.470 -0.000 0.000 0.287 138 S C 0.366 174.992 174.600 0.044 0.000 1.105 138 S CA 0.052 58.273 58.200 0.036 0.000 0.899 138 S CB 1.423 64.642 63.200 0.031 0.000 1.100 138 S HN 2.648 nan 8.310 nan 0.000 0.482 139 G N -0.194 108.628 108.800 0.037 0.000 2.144 139 G HA2 0.320 4.280 3.960 -0.000 0.000 0.218 139 G HA3 0.320 4.280 3.960 -0.000 0.000 0.218 139 G C 1.079 176.005 174.900 0.042 0.000 0.988 139 G CA 0.320 45.445 45.100 0.042 0.000 0.659 139 G HN 2.477 nan 8.290 nan 0.000 0.522 140 G N -1.186 107.636 108.800 0.036 0.000 2.204 140 G HA2 0.285 4.245 3.960 -0.000 0.000 0.244 140 G HA3 0.285 4.245 3.960 -0.000 0.000 0.244 140 G C 0.571 175.497 174.900 0.043 0.000 1.062 140 G CA 0.995 46.116 45.100 0.036 0.000 0.798 140 G HN 2.243 nan 8.290 nan 0.000 0.496 141 A N -0.348 122.496 122.820 0.039 0.000 2.327 141 A HA 0.752 5.072 4.320 -0.000 0.000 0.283 141 A C 0.619 178.203 177.584 -0.001 0.000 1.127 141 A CA -0.006 52.055 52.037 0.040 0.000 0.810 141 A CB 0.681 19.712 19.000 0.051 0.000 1.066 141 A HN 0.820 nan 8.150 nan 0.000 0.492 142 K N 1.629 122.005 120.400 -0.039 0.000 2.436 142 K HA 0.209 4.529 4.320 -0.000 0.000 0.282 142 K C -0.340 176.189 176.600 -0.119 0.000 1.044 142 K CA 0.770 56.957 56.287 -0.166 0.000 1.028 142 K CB -0.175 32.031 32.500 -0.490 0.000 0.919 142 K HN 0.581 nan 8.250 nan 0.000 0.474 143 T N 5.863 120.356 114.554 -0.102 0.000 2.799 143 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 143 T C -0.056 174.584 174.700 -0.100 0.000 0.973 143 T CA -0.487 61.569 62.100 -0.072 0.000 1.035 143 T CB 0.304 69.147 68.868 -0.042 0.000 0.932 143 T HN 0.453 nan 8.240 nan 0.000 0.469 144 I N 2.772 123.285 120.570 -0.096 0.000 2.582 144 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 144 I C -0.839 175.212 176.117 -0.111 0.000 1.066 144 I CA -1.115 60.110 61.300 -0.126 0.000 1.053 144 I CB 2.382 40.285 38.000 -0.160 0.000 1.241 144 I HN 0.266 nan 8.210 nan 0.000 0.421 145 V N 6.489 126.330 119.914 -0.120 0.000 2.326 145 V HA 0.307 4.426 4.120 -0.000 0.000 0.281 145 V C 0.338 176.347 176.094 -0.142 0.000 1.015 145 V CA -0.739 61.498 62.300 -0.105 0.000 0.823 145 V CB 1.384 33.157 31.823 -0.083 0.000 1.009 145 V HN 0.610 nan 8.190 nan 0.000 0.436 146 M N 3.357 122.867 119.600 -0.151 0.000 2.261 146 M HA 0.185 4.664 4.480 -0.000 0.000 0.350 146 M C 1.483 177.708 176.300 -0.126 0.000 1.343 146 M CA 1.454 56.651 55.300 -0.170 0.000 1.003 146 M CB -0.687 31.821 32.600 -0.153 0.000 1.848 146 M HN 1.028 nan 8.290 nan 0.000 0.456 147 G N 2.527 111.251 108.800 -0.127 0.000 2.217 147 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 147 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 147 G C 0.521 175.325 174.900 -0.159 0.000 0.990 147 G CA 0.252 45.304 45.100 -0.080 0.000 0.627 147 G HN 0.548 nan 8.290 nan 0.000 0.522 148 V N 0.479 120.256 119.914 -0.228 0.000 2.996 148 V HA 0.268 4.388 4.120 -0.000 0.000 0.235 148 V C 1.149 177.114 176.094 -0.215 0.000 1.205 148 V CA 1.551 63.594 62.300 -0.427 0.000 1.225 148 V CB 0.491 32.117 31.823 -0.327 0.000 0.995 148 V HN 0.752 nan 8.190 nan 0.000 0.484 149 N N 0.455 119.080 118.700 -0.126 0.000 2.545 149 N HA -0.007 4.732 4.740 -0.000 0.000 0.283 149 N C 1.122 176.478 175.510 -0.256 0.000 1.596 149 N CA -0.043 52.931 53.050 -0.127 0.000 0.862 149 N CB 0.004 38.390 38.487 -0.168 0.000 1.422 149 N HN 0.498 nan 8.380 nan 0.000 0.489 150 Q N 0.903 120.582 119.800 -0.201 0.000 2.297 150 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 150 Q C 1.166 177.051 176.000 -0.191 0.000 0.962 150 Q CA 1.057 56.630 55.803 -0.383 0.000 0.879 150 Q CB -0.871 27.367 28.738 -0.832 0.000 0.947 150 Q HN 0.661 nan 8.270 nan 0.000 0.462 151 H N 1.010 120.055 119.070 -0.042 0.000 2.489 151 H HA 0.038 4.594 4.556 -0.000 0.000 0.293 151 H C 0.598 176.016 175.328 0.150 0.000 1.066 151 H CA 1.206 57.333 56.048 0.131 0.000 1.305 151 H CB -0.240 29.568 29.762 0.077 0.000 1.386 151 H HN 0.462 nan 8.280 nan 0.000 0.551 152 E N 0.356 120.257 120.200 -0.499 0.000 2.511 152 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 152 E C -0.332 176.306 176.600 0.063 0.000 1.066 152 E CA -0.292 55.966 56.400 -0.237 0.000 0.871 152 E CB -0.148 29.359 29.700 -0.321 0.000 0.863 152 E HN 0.388 nan 8.360 nan 0.000 0.520 153 Y N 1.723 122.051 120.300 0.046 0.000 2.402 153 Y HA 0.093 4.642 4.550 -0.000 0.000 0.333 153 Y C -0.227 175.827 175.900 0.257 0.000 1.076 153 Y CA -0.808 57.413 58.100 0.202 0.000 1.299 153 Y CB 1.039 39.640 38.460 0.234 0.000 1.197 153 Y HN -0.279 nan 8.280 nan 0.000 0.517 154 S N 8.432 123.925 115.700 -0.345 0.000 2.520 154 S HA 0.383 4.853 4.470 -0.000 0.000 0.324 154 S C -1.924 172.131 174.600 -0.909 0.000 1.069 154 S CA -1.750 56.072 58.200 -0.630 0.000 1.121 154 S CB 1.005 63.825 63.200 -0.633 0.000 0.971 154 S HN 0.624 nan 8.310 nan 0.000 0.463 155 P HA -0.068 nan 4.420 nan 0.000 0.220 155 P C 0.919 178.101 177.300 -0.198 0.000 1.144 155 P CA 1.123 63.995 63.100 -0.379 0.000 0.800 155 P CB 0.222 31.837 31.700 -0.142 0.000 0.772 156 A N -1.977 120.694 122.820 -0.248 0.000 2.063 156 A HA 0.083 4.402 4.320 -0.000 0.000 0.211 156 A C 2.132 179.572 177.584 -0.240 0.000 1.177 156 A CA 1.092 53.054 52.037 -0.124 0.000 0.759 156 A CB -0.558 18.381 19.000 -0.101 0.000 0.857 156 A HN 0.066 nan 8.150 nan 0.000 0.468 157 S N -0.735 114.670 115.700 -0.492 0.000 2.468 157 S HA 0.103 4.573 4.470 -0.000 0.000 0.226 157 S C 0.188 174.365 174.600 -0.704 0.000 1.051 157 S CA -0.044 57.819 58.200 -0.563 0.000 0.943 157 S CB -0.189 62.615 63.200 -0.660 0.000 0.810 157 S HN 0.730 nan 8.310 nan 0.000 0.509 158 H N 1.055 119.826 119.070 -0.498 0.000 2.640 158 H HA 0.374 4.930 4.556 -0.000 0.000 0.297 158 H C 0.394 175.534 175.328 -0.314 0.000 1.073 158 H CA -0.379 55.493 56.048 -0.293 0.000 1.305 158 H CB 0.580 30.346 29.762 0.007 0.000 1.404 158 H HN 0.236 nan 8.280 nan 0.000 0.459 159 H N 1.935 121.140 119.070 0.226 0.000 3.017 159 H HA 0.169 4.725 4.556 -0.000 0.000 0.255 159 H C -0.095 175.312 175.328 0.131 0.000 0.990 159 H CA 0.259 56.400 56.048 0.155 0.000 1.205 159 H CB 1.126 30.933 29.762 0.075 0.000 1.460 159 H HN 0.276 nan 8.280 nan 0.000 0.478 160 V N 2.958 122.998 119.914 0.209 0.000 2.305 160 V HA 0.229 4.348 4.120 -0.000 0.000 0.275 160 V C -0.072 176.087 176.094 0.108 0.000 1.020 160 V CA -0.557 61.831 62.300 0.146 0.000 0.811 160 V CB 1.769 33.673 31.823 0.135 0.000 1.031 160 V HN -0.100 nan 8.190 nan 0.000 0.439 161 V N 3.118 123.081 119.914 0.080 0.000 2.612 161 V HA 0.586 4.705 4.120 -0.000 0.000 0.301 161 V C 0.394 176.494 176.094 0.011 0.000 1.046 161 V CA -0.291 62.022 62.300 0.022 0.000 0.946 161 V CB 2.064 33.868 31.823 -0.032 0.000 1.003 161 V HN 0.758 nan 8.190 nan 0.000 0.459 162 S N 2.381 118.080 115.700 -0.003 0.000 2.454 162 S HA 0.295 4.765 4.470 -0.000 0.000 0.306 162 S C 0.670 175.273 174.600 0.006 0.000 1.100 162 S CA -0.666 57.547 58.200 0.021 0.000 1.087 162 S CB 0.787 64.006 63.200 0.033 0.000 1.019 162 S HN 0.834 nan 8.310 nan 0.000 0.480 163 N N 3.144 121.867 118.700 0.039 0.000 2.461 163 N HA 0.201 4.941 4.740 -0.000 0.000 0.188 163 N C 0.811 176.416 175.510 0.158 0.000 1.134 163 N CA 0.524 53.591 53.050 0.028 0.000 0.878 163 N CB -0.183 38.258 38.487 -0.077 0.000 0.972 163 N HN 0.893 nan 8.380 nan 0.000 0.456 164 A N 0.209 123.117 122.820 0.146 0.000 5.805 164 A HA -0.224 4.096 4.320 -0.000 0.000 0.256 164 A C 0.111 177.780 177.584 0.143 0.000 2.214 164 A CA 0.632 52.740 52.037 0.118 0.000 0.709 164 A CB -1.901 17.142 19.000 0.073 0.000 1.038 164 A HN 0.552 nan 8.150 nan 0.000 0.350 165 S N -1.628 114.091 115.700 0.032 0.000 2.677 165 S HA 0.556 5.026 4.470 -0.000 0.000 0.304 165 S C 1.354 175.851 174.600 -0.172 0.000 1.108 165 S CA 0.408 58.490 58.200 -0.198 0.000 0.944 165 S CB 1.007 64.132 63.200 -0.126 0.000 1.127 165 S HN 2.463 nan 8.310 nan 0.000 0.511 166 C N 0.134 119.233 119.300 -0.336 0.000 2.413 166 C HA -0.023 4.437 4.460 -0.000 0.000 0.276 166 C C 2.497 177.517 174.990 0.050 0.000 1.248 166 C CA 1.490 60.523 59.018 0.026 0.000 1.742 166 C CB -2.305 25.537 27.740 0.171 0.000 2.017 166 C HN 0.902 nan 8.230 nan 0.000 0.481 167 T N 1.259 115.852 114.554 0.066 0.000 2.746 167 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 167 T C 1.875 176.452 174.700 -0.206 0.000 1.039 167 T CA 2.395 64.427 62.100 -0.113 0.000 1.142 167 T CB -0.698 68.227 68.868 0.095 0.000 0.866 167 T HN 0.708 nan 8.240 nan 0.000 0.444 168 T N 2.340 116.839 114.554 -0.093 0.000 2.833 168 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 168 T C 1.877 176.527 174.700 -0.084 0.000 1.054 168 T CA 0.741 62.796 62.100 -0.076 0.000 1.135 168 T CB -0.266 68.583 68.868 -0.032 0.000 0.869 168 T HN 0.356 nan 8.240 nan 0.000 0.466 169 N N 0.272 118.939 118.700 -0.056 0.000 2.512 169 N HA -0.030 4.709 4.740 -0.000 0.000 0.183 169 N C 1.906 177.350 175.510 -0.110 0.000 1.073 169 N CA 0.447 53.480 53.050 -0.029 0.000 0.911 169 N CB -0.114 38.431 38.487 0.097 0.000 0.964 169 N HN 0.416 nan 8.380 nan 0.000 0.447 170 C N -0.307 118.828 119.300 -0.274 0.000 2.524 170 C HA 0.195 4.655 4.460 -0.000 0.000 0.284 170 C C 2.504 177.358 174.990 -0.228 0.000 1.346 170 C CA -0.167 58.643 59.018 -0.347 0.000 1.739 170 C CB -0.920 26.283 27.740 -0.896 0.000 2.119 170 C HN 0.295 nan 8.230 nan 0.000 0.501 171 L N 2.346 123.436 121.223 -0.221 0.000 2.044 171 L HA 0.248 4.588 4.340 -0.000 0.000 0.205 171 L C 2.678 179.488 176.870 -0.100 0.000 1.075 171 L CA 2.512 57.264 54.840 -0.146 0.000 0.747 171 L CB -1.077 40.905 42.059 -0.127 0.000 0.903 171 L HN 0.350 nan 8.230 nan 0.000 0.435 172 A N 0.291 123.062 122.820 -0.082 0.000 1.873 172 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 172 A C 0.152 177.731 177.584 -0.008 0.000 1.193 172 A CA 2.252 54.261 52.037 -0.046 0.000 0.629 172 A CB -2.175 16.795 19.000 -0.049 0.000 0.826 172 A HN 0.438 nan 8.150 nan 0.000 0.447 173 P HA -0.175 nan 4.420 nan 0.000 0.216 173 P C 1.394 178.712 177.300 0.030 0.000 1.153 173 P CA 1.120 64.237 63.100 0.029 0.000 0.858 173 P CB -0.089 31.611 31.700 -0.001 0.000 0.789 174 I N -1.043 119.501 120.570 -0.044 0.000 2.113 174 I HA -0.167 4.002 4.170 -0.000 0.000 0.238 174 I C 2.319 178.356 176.117 -0.133 0.000 1.070 174 I CA 1.566 62.799 61.300 -0.110 0.000 1.332 174 I CB -1.615 36.302 38.000 -0.137 0.000 1.044 174 I HN -0.146 nan 8.210 nan 0.000 0.402 175 V N 0.708 120.549 119.914 -0.123 0.000 2.380 175 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 175 V C 2.593 178.660 176.094 -0.044 0.000 1.063 175 V CA 2.210 64.428 62.300 -0.136 0.000 1.055 175 V CB -1.145 30.618 31.823 -0.100 0.000 0.657 175 V HN 0.487 nan 8.190 nan 0.000 0.455 176 H N 0.678 119.710 119.070 -0.063 0.000 2.290 176 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 176 H C 2.229 177.574 175.328 0.029 0.000 1.087 176 H CA 2.525 58.569 56.048 -0.007 0.000 1.291 176 H CB -0.374 29.402 29.762 0.023 0.000 1.369 176 H HN 0.286 nan 8.280 nan 0.000 0.492 177 V N -0.265 119.591 119.914 -0.096 0.000 2.548 177 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 177 V C 2.319 178.392 176.094 -0.034 0.000 1.055 177 V CA 1.578 63.826 62.300 -0.087 0.000 1.065 177 V CB -0.688 31.122 31.823 -0.021 0.000 0.681 177 V HN 0.448 nan 8.190 nan 0.000 0.462 178 L N 1.430 122.602 121.223 -0.085 0.000 2.046 178 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 178 L C 2.969 179.886 176.870 0.078 0.000 1.077 178 L CA 2.440 57.258 54.840 -0.037 0.000 0.747 178 L CB -0.957 40.923 42.059 -0.299 0.000 0.896 178 L HN 0.666 nan 8.230 nan 0.000 0.432 179 T N -3.138 111.402 114.554 -0.024 0.000 2.894 179 T HA -0.178 4.172 4.350 -0.000 0.000 0.258 179 T C 1.853 176.519 174.700 -0.056 0.000 1.043 179 T CA 0.841 62.932 62.100 -0.016 0.000 1.141 179 T CB -0.124 68.732 68.868 -0.020 0.000 0.873 179 T HN 0.174 nan 8.240 nan 0.000 0.449 180 K N 1.026 121.339 120.400 -0.144 0.000 2.026 180 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 180 K C 1.776 178.300 176.600 -0.127 0.000 1.048 180 K CA 1.388 57.557 56.287 -0.197 0.000 0.929 180 K CB -0.057 32.208 32.500 -0.391 0.000 0.713 180 K HN 0.172 nan 8.250 nan 0.000 0.439 181 E N 1.320 121.488 120.200 -0.053 0.000 2.485 181 E HA -0.050 4.299 4.350 -0.000 0.000 0.194 181 E C -0.302 176.153 176.600 -0.242 0.000 1.098 181 E CA 0.118 56.467 56.400 -0.084 0.000 0.878 181 E CB -0.276 29.470 29.700 0.077 0.000 0.939 181 E HN 0.322 nan 8.360 nan 0.000 0.503 182 N N -0.153 118.462 118.700 -0.141 0.000 2.735 182 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 182 N C 0.208 175.612 175.510 -0.177 0.000 1.083 182 N CA 0.452 53.417 53.050 -0.141 0.000 0.703 182 N CB -1.659 36.731 38.487 -0.162 0.000 1.005 182 N HN 0.201 nan 8.380 nan 0.000 0.550 183 F N 0.507 120.457 119.950 -0.001 0.000 2.367 183 F HA 0.165 4.692 4.527 -0.000 0.000 0.298 183 F C 2.005 177.869 175.800 0.107 0.000 1.094 183 F CA 1.442 59.474 58.000 0.052 0.000 1.409 183 F CB -0.008 39.027 39.000 0.059 0.000 1.064 183 F HN 0.325 nan 8.300 nan 0.000 0.528 184 G N 1.087 110.024 108.800 0.229 0.000 2.755 184 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 184 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 184 G C -0.786 174.265 174.900 0.252 0.000 1.427 184 G CA -0.268 44.941 45.100 0.181 0.000 0.873 184 G HN 0.420 nan 8.290 nan 0.000 0.580 185 I N 0.620 121.300 120.570 0.183 0.000 2.628 185 I HA 0.291 4.461 4.170 -0.000 0.000 0.271 185 I C 0.950 177.154 176.117 0.145 0.000 1.237 185 I CA -0.268 61.164 61.300 0.220 0.000 1.036 185 I CB 0.676 38.732 38.000 0.093 0.000 1.285 185 I HN 0.981 nan 8.210 nan 0.000 0.500 186 E N 3.753 124.039 120.200 0.144 0.000 2.033 186 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 186 E C 0.240 176.886 176.600 0.077 0.000 1.011 186 E CA 2.192 58.647 56.400 0.091 0.000 0.815 186 E CB 0.251 29.997 29.700 0.077 0.000 0.755 186 E HN 0.703 nan 8.360 nan 0.000 0.451 187 T N -3.256 111.350 114.554 0.086 0.000 2.821 187 T HA 0.688 5.038 4.350 -0.000 0.000 0.306 187 T C -0.390 174.359 174.700 0.081 0.000 1.313 187 T CA -0.529 61.610 62.100 0.066 0.000 1.012 187 T CB 1.995 70.892 68.868 0.048 0.000 1.298 187 T HN 0.233 nan 8.240 nan 0.000 0.502 188 G N 0.482 109.317 108.800 0.058 0.000 2.755 188 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 188 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 188 G C -2.285 172.633 174.900 0.031 0.000 1.441 188 G CA -0.755 44.384 45.100 0.065 0.000 0.964 188 G HN 0.699 nan 8.290 nan 0.000 0.540 189 L N 1.633 122.871 121.223 0.025 0.000 2.362 189 L HA 0.840 5.180 4.340 -0.000 0.000 0.275 189 L C 0.099 176.988 176.870 0.030 0.000 0.998 189 L CA -0.818 54.038 54.840 0.027 0.000 0.820 189 L CB 1.877 43.959 42.059 0.038 0.000 1.270 189 L HN 0.819 nan 8.230 nan 0.000 0.415 190 M N 1.004 120.619 119.600 0.025 0.000 2.464 190 M HA 0.824 5.304 4.480 -0.000 0.000 0.308 190 M C -0.834 175.494 176.300 0.048 0.000 1.127 190 M CA -0.087 55.230 55.300 0.029 0.000 0.913 190 M CB 2.166 34.768 32.600 0.004 0.000 1.689 190 M HN 0.343 nan 8.290 nan 0.000 0.445 191 T N 1.481 116.079 114.554 0.073 0.000 2.807 191 T HA 0.588 4.938 4.350 -0.000 0.000 0.279 191 T C -0.869 173.906 174.700 0.124 0.000 0.993 191 T CA -0.585 61.590 62.100 0.126 0.000 0.970 191 T CB 1.584 70.574 68.868 0.203 0.000 0.950 191 T HN 0.796 nan 8.240 nan 0.000 0.441 192 T N 3.199 117.846 114.554 0.154 0.000 2.791 192 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 192 T C -0.427 174.400 174.700 0.211 0.000 0.999 192 T CA -0.681 61.522 62.100 0.172 0.000 0.952 192 T CB -0.132 68.877 68.868 0.235 0.000 0.938 192 T HN 0.320 nan 8.240 nan 0.000 0.444 193 I N 6.712 127.358 120.570 0.127 0.000 2.329 193 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 193 I C 0.667 176.832 176.117 0.079 0.000 1.109 193 I CA -0.189 61.181 61.300 0.116 0.000 1.297 193 I CB -0.058 37.943 38.000 0.002 0.000 1.433 193 I HN 0.548 nan 8.210 nan 0.000 0.509 194 H N 4.895 123.994 119.070 0.047 0.000 2.457 194 H HA 0.452 5.008 4.556 -0.000 0.000 0.335 194 H C -0.282 175.034 175.328 -0.020 0.000 1.115 194 H CA -0.444 55.599 56.048 -0.009 0.000 1.219 194 H CB 1.627 31.411 29.762 0.036 0.000 1.471 194 H HN 0.455 nan 8.280 nan 0.000 0.491 195 S N 3.413 119.087 115.700 -0.044 0.000 2.579 195 S HA 0.041 4.510 4.470 -0.000 0.000 0.275 195 S C -0.382 174.288 174.600 0.117 0.000 1.345 195 S CA -0.407 57.743 58.200 -0.084 0.000 1.031 195 S CB -0.010 63.044 63.200 -0.243 0.000 0.892 195 S HN 0.463 nan 8.310 nan 0.000 0.529 196 Y N 0.557 120.940 120.300 0.139 0.000 2.385 196 Y HA 0.531 5.081 4.550 -0.000 0.000 0.346 196 Y C 0.828 176.797 175.900 0.114 0.000 1.270 196 Y CA -0.928 57.241 58.100 0.116 0.000 1.472 196 Y CB -0.538 37.968 38.460 0.076 0.000 1.354 196 Y HN 0.625 nan 8.280 nan 0.000 0.611 197 T N -2.671 112.086 114.554 0.338 0.000 2.773 197 T HA 0.680 5.030 4.350 -0.000 0.000 0.278 197 T C 0.983 175.795 174.700 0.186 0.000 1.011 197 T CA -0.608 61.632 62.100 0.234 0.000 1.014 197 T CB 1.164 70.116 68.868 0.139 0.000 1.293 197 T HN 0.887 nan 8.240 nan 0.000 0.554 198 A N 0.634 123.537 122.820 0.138 0.000 1.972 198 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 198 A C 2.387 180.014 177.584 0.071 0.000 1.169 198 A CA 2.306 54.404 52.037 0.103 0.000 0.635 198 A CB -1.792 17.265 19.000 0.095 0.000 0.810 198 A HN 1.154 nan 8.150 nan 0.000 0.446 199 T N -2.322 112.269 114.554 0.062 0.000 3.007 199 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 199 T C 0.959 175.679 174.700 0.034 0.000 1.107 199 T CA 0.862 62.986 62.100 0.040 0.000 1.118 199 T CB -0.264 68.620 68.868 0.027 0.000 0.889 199 T HN 0.603 nan 8.240 nan 0.000 0.506 200 Q N 0.505 120.330 119.800 0.041 0.000 2.237 200 Q HA 0.553 4.893 4.340 -0.000 0.000 0.219 200 Q C -0.798 175.194 176.000 -0.015 0.000 0.999 200 Q CA -0.747 55.066 55.803 0.017 0.000 0.959 200 Q CB 0.711 29.465 28.738 0.027 0.000 1.173 200 Q HN 0.091 nan 8.270 nan 0.000 0.527 201 K N -0.250 120.128 120.400 -0.037 0.000 2.203 201 K HA 0.193 4.513 4.320 -0.000 0.000 0.251 201 K C 0.612 177.159 176.600 -0.088 0.000 0.944 201 K CA -0.242 56.017 56.287 -0.047 0.000 0.829 201 K CB 1.491 33.973 32.500 -0.031 0.000 1.125 201 K HN 0.709 nan 8.250 nan 0.000 0.430 202 T N -1.920 112.585 114.554 -0.082 0.000 2.737 202 T HA -0.042 4.307 4.350 -0.000 0.000 0.265 202 T C 1.001 175.657 174.700 -0.074 0.000 1.038 202 T CA 1.040 63.080 62.100 -0.100 0.000 1.144 202 T CB -0.373 68.455 68.868 -0.067 0.000 0.866 202 T HN 0.335 nan 8.240 nan 0.000 0.434 203 V N -1.195 118.690 119.914 -0.049 0.000 3.019 203 V HA 0.525 4.645 4.120 -0.000 0.000 0.317 203 V C -1.036 175.039 176.094 -0.032 0.000 1.094 203 V CA -1.529 60.749 62.300 -0.036 0.000 1.000 203 V CB 1.507 33.313 31.823 -0.027 0.000 1.060 203 V HN 0.091 nan 8.190 nan 0.000 0.443 204 D N 2.238 122.622 120.400 -0.027 0.000 2.662 204 D HA 0.368 5.008 4.640 -0.000 0.000 0.237 204 D C 0.411 176.690 176.300 -0.035 0.000 1.154 204 D CA 1.696 55.679 54.000 -0.028 0.000 0.861 204 D CB 0.747 41.531 40.800 -0.027 0.000 1.146 204 D HN 1.085 nan 8.370 nan 0.000 0.518 205 G N 0.640 109.418 108.800 -0.037 0.000 3.222 205 G HA2 0.506 4.466 3.960 -0.000 0.000 0.263 205 G HA3 0.506 4.466 3.960 -0.000 0.000 0.263 205 G C -0.823 174.044 174.900 -0.055 0.000 1.312 205 G CA -0.516 44.560 45.100 -0.041 0.000 0.934 205 G HN 0.314 nan 8.290 nan 0.000 0.577 206 V N 0.652 120.536 119.914 -0.050 0.000 2.498 206 V HA 0.583 4.703 4.120 -0.000 0.000 0.279 206 V C 0.339 176.412 176.094 -0.035 0.000 1.048 206 V CA 0.030 62.294 62.300 -0.061 0.000 0.967 206 V CB 1.154 32.946 31.823 -0.051 0.000 0.988 206 V HN 0.717 nan 8.190 nan 0.000 0.473 207 S N 4.483 120.159 115.700 -0.040 0.000 2.777 207 S HA 0.323 4.793 4.470 -0.000 0.000 0.140 207 S C 0.636 175.281 174.600 0.075 0.000 1.233 207 S CA -0.533 57.680 58.200 0.021 0.000 1.157 207 S CB 0.126 63.352 63.200 0.044 0.000 1.600 207 S HN 0.618 nan 8.310 nan 0.000 0.432 208 L N 2.283 123.546 121.223 0.066 0.000 2.081 208 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 208 L C 2.350 179.406 176.870 0.310 0.000 1.080 208 L CA 1.526 56.465 54.840 0.165 0.000 0.754 208 L CB -0.176 41.946 42.059 0.105 0.000 0.893 208 L HN 0.534 nan 8.230 nan 0.000 0.433 209 K N -0.874 119.635 120.400 0.182 0.000 2.062 209 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 209 K C 0.414 177.098 176.600 0.140 0.000 1.051 209 K CA 0.935 57.301 56.287 0.131 0.000 0.941 209 K CB -0.024 32.516 32.500 0.068 0.000 0.719 209 K HN 0.060 nan 8.250 nan 0.000 0.440 210 D N -0.628 119.875 120.400 0.171 0.000 2.432 210 D HA 0.064 4.704 4.640 -0.000 0.000 0.265 210 D C 0.132 176.591 176.300 0.264 0.000 1.160 210 D CA -0.581 53.510 54.000 0.151 0.000 0.911 210 D CB 0.217 41.059 40.800 0.071 0.000 1.052 210 D HN -0.030 nan 8.370 nan 0.000 0.508 211 W N 2.512 123.806 121.300 -0.010 0.000 2.301 211 W HA -0.181 4.479 4.660 -0.000 0.000 0.325 211 W C 2.031 178.548 176.519 -0.004 0.000 1.250 211 W CA 0.900 58.242 57.345 -0.006 0.000 1.261 211 W CB -0.679 28.779 29.460 -0.004 0.000 1.157 211 W HN 0.436 nan 8.180 nan 0.000 0.473 212 R N -0.772 119.872 120.500 0.242 0.000 2.105 212 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 212 R C 2.336 178.692 176.300 0.093 0.000 1.135 212 R CA 1.445 57.627 56.100 0.136 0.000 0.967 212 R CB -1.402 28.953 30.300 0.092 0.000 0.861 212 R HN 0.289 nan 8.270 nan 0.000 0.442 213 G N 0.227 109.078 108.800 0.086 0.000 2.653 213 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 213 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 213 G C 1.154 176.081 174.900 0.046 0.000 1.138 213 G CA 0.672 45.807 45.100 0.058 0.000 0.782 213 G HN 0.463 nan 8.290 nan 0.000 0.535 214 G N -0.346 108.482 108.800 0.047 0.000 2.986 214 G HA2 0.139 4.099 3.960 -0.000 0.000 0.213 214 G HA3 0.139 4.099 3.960 -0.000 0.000 0.213 214 G C 0.884 175.785 174.900 0.002 0.000 1.156 214 G CA -0.536 44.573 45.100 0.015 0.000 0.763 214 G HN 0.152 nan 8.290 nan 0.000 0.547 215 R N 0.731 121.241 120.500 0.017 0.000 2.615 215 R HA 0.432 4.772 4.340 -0.000 0.000 0.270 215 R C 0.503 176.801 176.300 -0.004 0.000 1.081 215 R CA -0.328 55.778 56.100 0.009 0.000 1.154 215 R CB 0.238 30.556 30.300 0.030 0.000 1.063 215 R HN 0.087 nan 8.270 nan 0.000 0.519 216 A N 1.489 124.301 122.820 -0.014 0.000 2.572 216 A HA 0.111 4.430 4.320 -0.000 0.000 0.256 216 A C 1.343 178.904 177.584 -0.039 0.000 1.041 216 A CA 0.872 52.889 52.037 -0.034 0.000 0.790 216 A CB -0.161 18.825 19.000 -0.024 0.000 0.947 216 A HN 0.843 nan 8.150 nan 0.000 0.518 217 A N 3.381 126.140 122.820 -0.102 0.000 1.872 217 A HA 0.270 4.590 4.320 -0.000 0.000 0.214 217 A C 2.077 179.594 177.584 -0.111 0.000 1.187 217 A CA 1.579 53.540 52.037 -0.128 0.000 0.614 217 A CB -0.531 18.292 19.000 -0.294 0.000 0.826 217 A HN 1.820 nan 8.150 nan 0.000 0.442 218 A N -1.061 121.629 122.820 -0.216 0.000 2.276 218 A HA 0.426 4.746 4.320 -0.000 0.000 0.212 218 A C 1.142 178.760 177.584 0.057 0.000 1.230 218 A CA 0.979 53.001 52.037 -0.026 0.000 0.844 218 A CB -0.275 18.679 19.000 -0.076 0.000 0.860 218 A HN 0.893 nan 8.150 nan 0.000 0.486 219 V N -0.671 119.265 119.914 0.036 0.000 3.261 219 V HA 0.299 4.419 4.120 -0.000 0.000 0.330 219 V C -0.930 175.194 176.094 0.051 0.000 1.461 219 V CA -0.221 62.105 62.300 0.042 0.000 1.127 219 V CB -0.222 31.613 31.823 0.019 0.000 1.044 219 V HN 0.516 nan 8.190 nan 0.000 0.499 220 N N 0.151 118.893 118.700 0.071 0.000 2.494 220 N HA 0.530 5.270 4.740 -0.000 0.000 0.270 220 N C -1.186 174.389 175.510 0.108 0.000 1.285 220 N CA -0.401 52.695 53.050 0.077 0.000 0.812 220 N CB 2.586 41.114 38.487 0.068 0.000 1.557 220 N HN 0.082 nan 8.380 nan 0.000 0.487 221 I N 2.120 122.755 120.570 0.110 0.000 2.297 221 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 221 I C -0.145 176.083 176.117 0.185 0.000 1.033 221 I CA -0.267 61.122 61.300 0.149 0.000 1.253 221 I CB 0.540 38.610 38.000 0.116 0.000 1.396 221 I HN 0.248 nan 8.210 nan 0.000 0.476 222 I N 8.926 129.614 120.570 0.197 0.000 2.359 222 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 222 I C -2.323 173.865 176.117 0.118 0.000 1.018 222 I CA -2.012 59.378 61.300 0.150 0.000 1.173 222 I CB 1.269 39.333 38.000 0.106 0.000 1.326 222 I HN 0.227 nan 8.210 nan 0.000 0.462 223 P HA 0.187 nan 4.420 nan 0.000 0.272 223 P C -0.702 176.500 177.300 -0.164 0.000 1.223 223 P CA -0.096 62.879 63.100 -0.208 0.000 0.784 223 P CB 0.882 32.470 31.700 -0.187 0.000 0.923 224 S N -1.019 114.531 115.700 -0.250 0.000 2.587 224 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 224 S C -0.716 173.781 174.600 -0.171 0.000 1.154 224 S CA -0.831 57.278 58.200 -0.153 0.000 0.824 224 S CB 0.638 63.781 63.200 -0.096 0.000 1.118 224 S HN 0.468 nan 8.310 nan 0.000 0.462 225 T N -0.810 113.673 114.554 -0.119 0.000 2.918 225 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 225 T C -0.080 174.568 174.700 -0.087 0.000 1.001 225 T CA -0.535 61.503 62.100 -0.103 0.000 1.041 225 T CB 1.456 70.276 68.868 -0.080 0.000 1.028 225 T HN 0.979 nan 8.240 nan 0.000 0.511 226 T N -0.696 113.815 114.554 -0.071 0.000 2.933 226 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 226 T C 0.990 175.665 174.700 -0.042 0.000 1.092 226 T CA -0.149 61.916 62.100 -0.057 0.000 1.008 226 T CB 1.232 70.072 68.868 -0.047 0.000 1.102 226 T HN 0.869 nan 8.240 nan 0.000 0.469 227 G N 1.363 110.140 108.800 -0.038 0.000 2.939 227 G HA2 0.347 4.307 3.960 -0.000 0.000 0.210 227 G HA3 0.347 4.307 3.960 -0.000 0.000 0.210 227 G C 1.572 176.456 174.900 -0.027 0.000 1.160 227 G CA 0.616 45.698 45.100 -0.029 0.000 0.770 227 G HN 0.952 nan 8.290 nan 0.000 0.543 228 A N 1.071 123.874 122.820 -0.029 0.000 2.084 228 A HA 0.175 4.495 4.320 -0.000 0.000 0.221 228 A C 2.655 180.220 177.584 -0.031 0.000 1.161 228 A CA 2.149 54.167 52.037 -0.030 0.000 0.653 228 A CB -0.413 18.570 19.000 -0.029 0.000 0.802 228 A HN 0.615 nan 8.150 nan 0.000 0.457 229 A N 1.036 123.840 122.820 -0.027 0.000 1.841 229 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 229 A C 2.122 179.693 177.584 -0.021 0.000 1.195 229 A CA 1.818 53.841 52.037 -0.024 0.000 0.611 229 A CB -0.506 18.483 19.000 -0.019 0.000 0.835 229 A HN 0.687 nan 8.150 nan 0.000 0.443 230 K N -0.328 120.061 120.400 -0.018 0.000 2.057 230 K HA 0.090 4.410 4.320 -0.000 0.000 0.206 230 K C 2.054 178.644 176.600 -0.015 0.000 1.050 230 K CA 1.337 57.615 56.287 -0.015 0.000 0.935 230 K CB -0.574 31.919 32.500 -0.013 0.000 0.715 230 K HN 0.246 nan 8.250 nan 0.000 0.439 231 A N 1.938 124.747 122.820 -0.018 0.000 1.948 231 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 231 A C 2.378 179.949 177.584 -0.021 0.000 1.177 231 A CA 1.784 53.810 52.037 -0.018 0.000 0.636 231 A CB -0.908 18.081 19.000 -0.018 0.000 0.815 231 A HN 0.254 nan 8.150 nan 0.000 0.449 232 V N 0.092 119.991 119.914 -0.025 0.000 2.913 232 V HA -0.066 4.054 4.120 -0.000 0.000 0.260 232 V C 2.150 178.233 176.094 -0.019 0.000 1.098 232 V CA 2.080 64.364 62.300 -0.027 0.000 1.121 232 V CB -0.723 31.079 31.823 -0.035 0.000 0.714 232 V HN 0.545 nan 8.190 nan 0.000 0.487 233 G N -0.674 108.117 108.800 -0.015 0.000 2.484 233 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 233 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 233 G C 1.438 176.333 174.900 -0.008 0.000 1.130 233 G CA 0.856 45.951 45.100 -0.008 0.000 0.784 233 G HN 0.530 nan 8.290 nan 0.000 0.543 234 M N -0.054 119.538 119.600 -0.014 0.000 2.435 234 M HA 0.099 4.579 4.480 -0.000 0.000 0.265 234 M C 2.331 178.615 176.300 -0.026 0.000 1.104 234 M CA 0.520 55.810 55.300 -0.017 0.000 1.140 234 M CB 0.300 32.888 32.600 -0.020 0.000 1.372 234 M HN 0.062 nan 8.290 nan 0.000 0.456 235 V N 0.205 120.101 119.914 -0.030 0.000 2.649 235 V HA 0.019 4.139 4.120 -0.000 0.000 0.248 235 V C 1.171 177.253 176.094 -0.020 0.000 1.054 235 V CA 1.029 63.304 62.300 -0.042 0.000 1.073 235 V CB 0.064 31.856 31.823 -0.052 0.000 0.699 235 V HN 0.358 nan 8.190 nan 0.000 0.463 236 I N 0.496 121.065 120.570 -0.002 0.000 2.750 236 I HA 0.226 4.396 4.170 -0.000 0.000 0.279 236 I C -1.804 174.324 176.117 0.018 0.000 1.206 236 I CA -1.540 59.775 61.300 0.024 0.000 1.101 236 I CB 1.592 39.616 38.000 0.040 0.000 1.431 236 I HN 0.106 nan 8.210 nan 0.000 0.551 237 P HA -0.326 nan 4.420 nan 0.000 0.222 237 P C 1.801 179.110 177.300 0.015 0.000 1.159 237 P CA 2.089 65.197 63.100 0.013 0.000 0.920 237 P CB 0.078 31.788 31.700 0.017 0.000 0.793 238 S N -1.562 114.150 115.700 0.020 0.000 2.440 238 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 238 S C 1.730 176.340 174.600 0.016 0.000 1.014 238 S CA 2.010 60.222 58.200 0.019 0.000 0.980 238 S CB -2.024 61.189 63.200 0.022 0.000 0.775 238 S HN 0.393 nan 8.310 nan 0.000 0.499 239 T N -1.742 112.819 114.554 0.012 0.000 3.107 239 T HA 0.239 4.589 4.350 -0.000 0.000 0.249 239 T C 0.544 175.248 174.700 0.006 0.000 1.096 239 T CA -0.429 61.675 62.100 0.007 0.000 1.012 239 T CB -0.276 68.590 68.868 -0.003 0.000 0.977 239 T HN 0.076 nan 8.240 nan 0.000 0.527 240 K N 1.804 122.207 120.400 0.007 0.000 2.511 240 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 240 K C 1.538 178.142 176.600 0.007 0.000 1.008 240 K CA 1.135 57.425 56.287 0.005 0.000 1.050 240 K CB 0.121 32.624 32.500 0.006 0.000 0.889 240 K HN 0.538 nan 8.250 nan 0.000 0.484 241 G N 3.171 111.974 108.800 0.005 0.000 2.189 241 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.267 241 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.267 241 G C 0.886 175.793 174.900 0.011 0.000 0.975 241 G CA 0.893 45.998 45.100 0.007 0.000 0.644 241 G HN 0.650 nan 8.290 nan 0.000 0.537 242 K N -1.381 119.027 120.400 0.012 0.000 2.335 242 K HA 0.359 4.678 4.320 -0.000 0.000 0.195 242 K C 0.404 177.014 176.600 0.018 0.000 1.058 242 K CA 0.231 56.530 56.287 0.019 0.000 0.988 242 K CB 0.387 32.902 32.500 0.024 0.000 0.880 242 K HN 0.267 nan 8.250 nan 0.000 0.513 243 L N 0.071 121.299 121.223 0.007 0.000 2.330 243 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 243 L C -0.113 176.757 176.870 -0.000 0.000 1.013 243 L CA -0.181 54.660 54.840 0.002 0.000 0.816 243 L CB 1.932 43.985 42.059 -0.011 0.000 1.287 243 L HN -0.184 nan 8.230 nan 0.000 0.435 244 T N 0.085 114.639 114.554 0.000 0.000 2.886 244 T HA 0.822 5.172 4.350 -0.000 0.000 0.330 244 T C -0.994 173.705 174.700 -0.002 0.000 1.488 244 T CA -0.070 62.028 62.100 -0.003 0.000 1.054 244 T CB 1.607 70.475 68.868 0.000 0.000 1.348 244 T HN 0.948 nan 8.240 nan 0.000 0.489 245 G N 1.916 110.710 108.800 -0.009 0.000 2.576 245 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 245 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 245 G C -1.301 173.583 174.900 -0.027 0.000 1.442 245 G CA -0.548 44.548 45.100 -0.006 0.000 0.792 245 G HN 1.006 nan 8.290 nan 0.000 0.491 246 M N -0.881 118.700 119.600 -0.031 0.000 2.667 246 M HA 0.887 5.367 4.480 -0.000 0.000 0.286 246 M C -0.799 175.442 176.300 -0.098 0.000 1.270 246 M CA -0.915 54.325 55.300 -0.100 0.000 0.826 246 M CB 2.195 34.691 32.600 -0.172 0.000 1.743 246 M HN 0.737 nan 8.290 nan 0.000 0.460 247 S N 0.030 115.612 115.700 -0.195 0.000 2.566 247 S HA 0.843 5.312 4.470 -0.000 0.000 0.298 247 S C -1.934 172.477 174.600 -0.315 0.000 1.083 247 S CA -0.542 57.586 58.200 -0.119 0.000 0.978 247 S CB 1.232 64.393 63.200 -0.065 0.000 1.073 247 S HN 0.565 nan 8.310 nan 0.000 0.491 248 F N 3.187 123.170 119.950 0.056 0.000 2.500 248 F HA 0.494 5.021 4.527 -0.000 0.000 0.349 248 F C 0.333 176.180 175.800 0.079 0.000 1.127 248 F CA -0.796 57.237 58.000 0.055 0.000 0.998 248 F CB 1.356 40.383 39.000 0.044 0.000 1.237 248 F HN 0.347 nan 8.300 nan 0.000 0.439 249 R N 3.069 123.700 120.500 0.219 0.000 2.316 249 R HA 0.483 4.823 4.340 -0.000 0.000 0.314 249 R C -0.392 176.039 176.300 0.219 0.000 1.069 249 R CA -0.307 55.915 56.100 0.203 0.000 0.959 249 R CB 0.789 31.182 30.300 0.155 0.000 0.987 249 R HN 0.485 nan 8.270 nan 0.000 0.446 250 V N 0.758 120.791 119.914 0.198 0.000 3.046 250 V HA 0.561 4.681 4.120 -0.000 0.000 0.316 250 V C -2.319 173.895 176.094 0.200 0.000 1.104 250 V CA -2.855 59.547 62.300 0.170 0.000 1.006 250 V CB 2.301 34.190 31.823 0.110 0.000 1.058 250 V HN 0.412 nan 8.190 nan 0.000 0.440 251 P HA 0.143 nan 4.420 nan 0.000 0.238 251 P C -0.324 177.040 177.300 0.107 0.000 1.649 251 P CA 0.770 64.057 63.100 0.311 0.000 0.960 251 P CB -0.890 30.939 31.700 0.215 0.000 1.911 252 T N -3.035 111.372 114.554 -0.245 0.000 2.886 252 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 252 T C -2.267 171.872 174.700 -0.935 0.000 1.012 252 T CA -2.425 59.444 62.100 -0.385 0.000 0.982 252 T CB 2.482 71.236 68.868 -0.191 0.000 1.018 252 T HN -0.162 nan 8.240 nan 0.000 0.451 253 P HA 0.131 nan 4.420 nan 0.000 0.225 253 P C -0.161 176.952 177.300 -0.313 0.000 1.156 253 P CA 0.913 63.674 63.100 -0.564 0.000 0.787 253 P CB 0.172 31.794 31.700 -0.130 0.000 0.802 254 D N -2.154 118.092 120.400 -0.256 0.000 2.685 254 D HA 0.376 5.015 4.640 -0.000 0.000 0.236 254 D C -1.622 174.591 176.300 -0.145 0.000 1.233 254 D CA -0.416 53.490 54.000 -0.157 0.000 0.760 254 D CB 1.441 42.181 40.800 -0.099 0.000 1.410 254 D HN -0.245 nan 8.370 nan 0.000 0.439 255 V N 0.854 120.672 119.914 -0.160 0.000 3.313 255 V HA 0.075 4.195 4.120 -0.000 0.000 0.477 255 V C -0.600 175.317 176.094 -0.294 0.000 0.682 255 V CA 0.220 62.421 62.300 -0.165 0.000 2.019 255 V CB -0.795 31.026 31.823 -0.004 0.000 2.473 255 V HN 0.694 nan 8.190 nan 0.000 0.500 256 S N 2.472 117.829 115.700 -0.571 0.000 2.704 256 S HA 0.932 5.401 4.470 -0.000 0.000 0.296 256 S C -0.603 173.714 174.600 -0.472 0.000 1.138 256 S CA -0.354 57.449 58.200 -0.663 0.000 0.875 256 S CB 2.569 65.040 63.200 -1.216 0.000 1.151 256 S HN 1.630 nan 8.310 nan 0.000 0.500 257 V N 1.148 120.889 119.914 -0.289 0.000 2.841 257 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 257 V C -1.448 174.605 176.094 -0.070 0.000 1.090 257 V CA -0.499 61.605 62.300 -0.328 0.000 0.930 257 V CB 1.996 33.179 31.823 -1.066 0.000 1.014 257 V HN 0.706 nan 8.190 nan 0.000 0.425 258 V N 4.701 124.588 119.914 -0.044 0.000 2.435 258 V HA 0.481 4.601 4.120 -0.000 0.000 0.290 258 V C -0.646 175.399 176.094 -0.083 0.000 1.030 258 V CA -0.330 61.960 62.300 -0.017 0.000 0.881 258 V CB 1.845 33.646 31.823 -0.038 0.000 0.983 258 V HN 1.001 nan 8.190 nan 0.000 0.445 259 D N 4.477 124.856 120.400 -0.035 0.000 2.462 259 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 259 D C -0.867 175.444 176.300 0.019 0.000 1.117 259 D CA -0.370 53.618 54.000 -0.021 0.000 0.900 259 D CB 1.120 41.911 40.800 -0.014 0.000 1.039 259 D HN 0.313 nan 8.370 nan 0.000 0.516 260 L N 3.498 124.737 121.223 0.027 0.000 2.264 260 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 260 L C -0.664 176.273 176.870 0.112 0.000 1.044 260 L CA 0.043 54.911 54.840 0.047 0.000 0.807 260 L CB 1.492 43.553 42.059 0.004 0.000 1.192 260 L HN 0.306 nan 8.230 nan 0.000 0.425 261 T N 6.948 121.551 114.554 0.081 0.000 2.791 261 T HA 0.628 4.978 4.350 -0.000 0.000 0.288 261 T C -0.781 173.904 174.700 -0.025 0.000 0.999 261 T CA -0.108 61.989 62.100 -0.005 0.000 0.952 261 T CB 0.250 69.085 68.868 -0.054 0.000 0.938 261 T HN 0.446 nan 8.240 nan 0.000 0.444 262 F N 0.586 120.343 119.950 -0.322 0.000 2.643 262 F HA 0.790 5.317 4.527 -0.000 0.000 0.314 262 F C -0.883 174.720 175.800 -0.329 0.000 1.096 262 F CA -1.851 55.985 58.000 -0.273 0.000 0.953 262 F CB 1.570 40.505 39.000 -0.109 0.000 1.345 262 F HN 0.340 nan 8.300 nan 0.000 0.468 263 R N 2.040 122.370 120.500 -0.282 0.000 2.343 263 R HA 0.802 5.141 4.340 -0.000 0.000 0.320 263 R C -0.511 175.782 176.300 -0.012 0.000 0.956 263 R CA -0.659 55.270 56.100 -0.286 0.000 0.836 263 R CB 1.378 31.620 30.300 -0.097 0.000 1.151 263 R HN 1.107 nan 8.270 nan 0.000 0.450 264 A N 2.589 125.394 122.820 -0.024 0.000 2.327 264 A HA 0.199 4.519 4.320 -0.000 0.000 0.255 264 A C 0.802 178.490 177.584 0.173 0.000 1.099 264 A CA -0.273 51.913 52.037 0.247 0.000 0.801 264 A CB 0.625 19.842 19.000 0.362 0.000 1.062 264 A HN 0.862 nan 8.150 nan 0.000 0.496 265 T N 0.155 114.821 114.554 0.186 0.000 2.852 265 T HA 0.042 4.391 4.350 -0.000 0.000 0.256 265 T C 0.959 175.717 174.700 0.096 0.000 1.038 265 T CA 1.567 63.738 62.100 0.118 0.000 1.141 265 T CB -0.146 68.782 68.868 0.100 0.000 0.869 265 T HN 0.812 nan 8.240 nan 0.000 0.439 266 R N 1.152 121.720 120.500 0.113 0.000 2.832 266 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 266 R C -1.431 174.944 176.300 0.126 0.000 0.996 266 R CA -0.933 55.220 56.100 0.087 0.000 0.977 266 R CB 0.794 31.123 30.300 0.048 0.000 1.168 266 R HN -0.103 nan 8.270 nan 0.000 0.482 267 D N 0.840 121.300 120.400 0.100 0.000 2.488 267 D HA 0.101 4.741 4.640 -0.000 0.000 0.238 267 D C -0.145 176.255 176.300 0.165 0.000 1.138 267 D CA 0.879 54.955 54.000 0.126 0.000 0.873 267 D CB 1.527 42.377 40.800 0.084 0.000 1.183 267 D HN 0.573 nan 8.370 nan 0.000 0.458 268 T N -0.586 114.119 114.554 0.251 0.000 2.630 268 T HA 0.556 4.905 4.350 -0.000 0.000 0.300 268 T C -1.363 173.502 174.700 0.276 0.000 1.261 268 T CA -0.358 61.894 62.100 0.254 0.000 1.060 268 T CB 0.867 69.944 68.868 0.348 0.000 1.670 268 T HN 0.419 nan 8.240 nan 0.000 0.473 269 S N -0.262 115.515 115.700 0.128 0.000 2.638 269 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 269 S C 0.527 174.958 174.600 -0.282 0.000 1.157 269 S CA -0.527 57.715 58.200 0.071 0.000 0.826 269 S CB 1.151 64.406 63.200 0.092 0.000 1.139 269 S HN 0.654 nan 8.310 nan 0.000 0.474 270 I N 1.199 121.656 120.570 -0.189 0.000 2.546 270 I HA -0.000 4.170 4.170 -0.000 0.000 0.255 270 I C 2.199 178.226 176.117 -0.151 0.000 1.163 270 I CA 1.634 62.767 61.300 -0.278 0.000 1.457 270 I CB -0.636 37.358 38.000 -0.011 0.000 1.092 270 I HN 0.761 nan 8.210 nan 0.000 0.434 271 Q N 0.421 120.188 119.800 -0.054 0.000 2.079 271 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 271 Q C 2.155 178.135 176.000 -0.032 0.000 0.974 271 Q CA 1.794 57.587 55.803 -0.018 0.000 0.840 271 Q CB -0.298 28.450 28.738 0.017 0.000 0.898 271 Q HN 0.546 nan 8.270 nan 0.000 0.430 272 E N -0.026 120.164 120.200 -0.017 0.000 2.051 272 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 272 E C 1.917 178.521 176.600 0.007 0.000 0.991 272 E CA 1.032 57.477 56.400 0.075 0.000 0.799 272 E CB -0.154 29.677 29.700 0.219 0.000 0.748 272 E HN 0.354 nan 8.360 nan 0.000 0.449 273 I N 1.111 121.496 120.570 -0.308 0.000 2.179 273 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 273 I C 2.323 178.194 176.117 -0.411 0.000 1.088 273 I CA 1.353 62.256 61.300 -0.662 0.000 1.357 273 I CB -0.320 37.224 38.000 -0.760 0.000 1.051 273 I HN 0.115 nan 8.210 nan 0.000 0.409 274 D N 1.231 121.489 120.400 -0.237 0.000 2.092 274 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 274 D C 2.168 178.374 176.300 -0.157 0.000 0.994 274 D CA 1.687 55.614 54.000 -0.122 0.000 0.828 274 D CB 0.053 40.879 40.800 0.043 0.000 0.963 274 D HN 0.145 nan 8.370 nan 0.000 0.450 275 K N -0.047 120.293 120.400 -0.101 0.000 2.103 275 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 275 K C 2.210 178.738 176.600 -0.119 0.000 1.048 275 K CA 1.091 57.321 56.287 -0.095 0.000 0.930 275 K CB -0.194 32.287 32.500 -0.032 0.000 0.716 275 K HN 0.171 nan 8.250 nan 0.000 0.444 276 A N 1.641 124.413 122.820 -0.079 0.000 1.877 276 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 276 A C 2.141 179.628 177.584 -0.161 0.000 1.186 276 A CA 1.271 53.292 52.037 -0.028 0.000 0.620 276 A CB -0.577 18.538 19.000 0.192 0.000 0.822 276 A HN 0.165 nan 8.150 nan 0.000 0.443 277 I N -0.429 119.953 120.570 -0.313 0.000 2.226 277 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 277 I C 2.393 178.279 176.117 -0.384 0.000 1.100 277 I CA 1.604 62.657 61.300 -0.411 0.000 1.374 277 I CB -0.334 37.209 38.000 -0.762 0.000 1.057 277 I HN 0.311 nan 8.210 nan 0.000 0.413 278 K N 0.536 120.657 120.400 -0.465 0.000 2.097 278 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 278 K C 2.227 178.580 176.600 -0.411 0.000 1.049 278 K CA 0.899 56.748 56.287 -0.730 0.000 0.933 278 K CB -0.133 31.837 32.500 -0.883 0.000 0.717 278 K HN 0.150 nan 8.250 nan 0.000 0.442 279 K N 1.260 121.506 120.400 -0.257 0.000 2.057 279 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 279 K C 2.071 178.562 176.600 -0.182 0.000 1.050 279 K CA 1.314 57.513 56.287 -0.147 0.000 0.935 279 K CB -0.104 32.352 32.500 -0.073 0.000 0.715 279 K HN 0.097 nan 8.250 nan 0.000 0.439 280 A N 1.027 123.683 122.820 -0.273 0.000 1.933 280 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 280 A C 2.308 179.614 177.584 -0.464 0.000 1.175 280 A CA 1.970 53.656 52.037 -0.585 0.000 0.628 280 A CB -0.575 18.094 19.000 -0.552 0.000 0.814 280 A HN 0.409 nan 8.150 nan 0.000 0.444 281 A N -0.923 121.753 122.820 -0.241 0.000 2.015 281 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 281 A C 1.968 179.548 177.584 -0.007 0.000 1.163 281 A CA 1.494 53.490 52.037 -0.069 0.000 0.646 281 A CB -0.354 18.708 19.000 0.104 0.000 0.806 281 A HN 0.652 nan 8.150 nan 0.000 0.448 282 Q N -0.809 118.973 119.800 -0.029 0.000 2.360 282 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 282 Q C 1.363 177.360 176.000 -0.005 0.000 0.915 282 Q CA 0.955 56.775 55.803 0.027 0.000 0.943 282 Q CB 0.368 29.135 28.738 0.049 0.000 1.064 282 Q HN 0.874 nan 8.270 nan 0.000 0.511 283 T N -2.818 111.694 114.554 -0.069 0.000 2.614 283 T HA -0.031 4.319 4.350 -0.000 0.000 0.163 283 T C 1.258 175.963 174.700 0.007 0.000 0.806 283 T CA -0.048 62.046 62.100 -0.010 0.000 1.020 283 T CB -0.908 67.992 68.868 0.053 0.000 2.539 283 T HN 0.227 nan 8.240 nan 0.000 0.380 284 Y N 0.910 121.224 120.300 0.024 0.000 2.632 284 Y HA 0.491 5.041 4.550 -0.000 0.000 0.301 284 Y C 1.636 177.562 175.900 0.044 0.000 1.172 284 Y CA -0.071 58.048 58.100 0.031 0.000 1.328 284 Y CB -0.460 38.018 38.460 0.030 0.000 1.016 284 Y HN 0.071 nan 8.280 nan 0.000 0.529 285 M N 0.547 120.000 119.600 -0.245 0.000 2.347 285 M HA 0.186 4.666 4.480 -0.000 0.000 0.324 285 M C 0.106 176.374 176.300 -0.052 0.000 1.028 285 M CA -0.197 55.028 55.300 -0.125 0.000 0.988 285 M CB 0.036 32.500 32.600 -0.227 0.000 1.528 285 M HN 0.123 nan 8.290 nan 0.000 0.550 286 K N 0.956 121.336 120.400 -0.034 0.000 2.484 286 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 286 K C 1.233 177.846 176.600 0.021 0.000 1.013 286 K CA 1.514 57.806 56.287 0.008 0.000 1.029 286 K CB 0.277 32.790 32.500 0.021 0.000 0.902 286 K HN 0.484 nan 8.250 nan 0.000 0.481 287 G N 3.695 112.513 108.800 0.030 0.000 2.284 287 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.230 287 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.230 287 G C 0.613 175.529 174.900 0.026 0.000 1.021 287 G CA 0.195 45.312 45.100 0.028 0.000 0.619 287 G HN 0.537 nan 8.290 nan 0.000 0.510 288 I N -0.005 120.578 120.570 0.022 0.000 2.947 288 I HA 0.417 4.587 4.170 -0.000 0.000 0.263 288 I C 1.137 177.275 176.117 0.035 0.000 1.130 288 I CA 0.505 61.817 61.300 0.019 0.000 1.448 288 I CB -0.291 37.710 38.000 0.003 0.000 1.222 288 I HN 0.233 nan 8.210 nan 0.000 0.453 289 L N 1.498 122.741 121.223 0.034 0.000 2.325 289 L HA 0.655 4.994 4.340 -0.000 0.000 0.281 289 L C -0.220 176.715 176.870 0.108 0.000 1.004 289 L CA -0.136 54.738 54.840 0.057 0.000 0.823 289 L CB 1.472 43.537 42.059 0.010 0.000 1.236 289 L HN 0.124 nan 8.230 nan 0.000 0.415 290 G N 3.182 112.086 108.800 0.173 0.000 3.108 290 G HA2 0.744 4.703 3.960 -0.000 0.000 0.268 290 G HA3 0.744 4.703 3.960 -0.000 0.000 0.268 290 G C -1.490 173.659 174.900 0.414 0.000 1.361 290 G CA -0.531 44.718 45.100 0.248 0.000 1.047 290 G HN 0.614 nan 8.290 nan 0.000 0.540 291 F N -2.307 117.733 119.950 0.150 0.000 2.741 291 F HA 0.829 5.356 4.527 -0.000 0.000 0.313 291 F C -0.875 175.004 175.800 0.130 0.000 1.153 291 F CA -1.176 56.939 58.000 0.192 0.000 0.931 291 F CB 1.785 40.952 39.000 0.277 0.000 1.335 291 F HN 0.721 nan 8.300 nan 0.000 0.460 292 T N -0.257 114.324 114.554 0.045 0.000 2.916 292 T HA 0.376 4.726 4.350 -0.000 0.000 0.305 292 T C -1.060 173.658 174.700 0.029 0.000 1.119 292 T CA -0.462 61.573 62.100 -0.109 0.000 1.008 292 T CB 1.609 70.472 68.868 -0.008 0.000 1.129 292 T HN 0.746 nan 8.240 nan 0.000 0.480 293 D N 2.307 122.695 120.400 -0.020 0.000 2.398 293 D HA 0.194 4.834 4.640 -0.000 0.000 0.210 293 D C 0.200 176.501 176.300 0.001 0.000 1.094 293 D CA 0.137 54.164 54.000 0.044 0.000 0.839 293 D CB 0.915 41.754 40.800 0.065 0.000 0.963 293 D HN 0.630 nan 8.370 nan 0.000 0.506 294 E N 0.880 121.058 120.200 -0.037 0.000 2.250 294 E HA 0.166 4.516 4.350 -0.000 0.000 0.265 294 E C 0.029 176.607 176.600 -0.037 0.000 1.033 294 E CA -0.556 55.810 56.400 -0.057 0.000 0.888 294 E CB 1.234 30.865 29.700 -0.115 0.000 1.151 294 E HN -0.123 nan 8.360 nan 0.000 0.412 295 E N 2.061 122.236 120.200 -0.042 0.000 2.148 295 E HA 0.119 4.469 4.350 -0.000 0.000 0.308 295 E C -0.297 176.265 176.600 -0.063 0.000 1.278 295 E CA 0.091 56.478 56.400 -0.021 0.000 1.368 295 E CB -0.527 29.162 29.700 -0.018 0.000 1.229 295 E HN 0.304 nan 8.360 nan 0.000 0.494 296 L N 0.480 121.646 121.223 -0.094 0.000 2.431 296 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 296 L C 0.626 177.380 176.870 -0.193 0.000 1.098 296 L CA -1.098 53.593 54.840 -0.247 0.000 0.800 296 L CB 0.932 42.678 42.059 -0.522 0.000 1.210 296 L HN 0.009 nan 8.230 nan 0.000 0.465 297 V N -2.952 116.769 119.914 -0.323 0.000 3.074 297 V HA 0.387 4.507 4.120 -0.000 0.000 0.314 297 V C 0.874 176.720 176.094 -0.414 0.000 1.117 297 V CA -0.092 62.059 62.300 -0.249 0.000 1.014 297 V CB 1.400 33.169 31.823 -0.090 0.000 1.057 297 V HN 0.906 nan 8.190 nan 0.000 0.438 298 S N 1.511 117.058 115.700 -0.254 0.000 2.393 298 S HA -0.293 4.177 4.470 -0.000 0.000 0.234 298 S C 1.917 176.471 174.600 -0.077 0.000 1.064 298 S CA 2.181 60.341 58.200 -0.066 0.000 1.088 298 S CB -1.210 62.084 63.200 0.156 0.000 0.939 298 S HN 1.953 nan 8.310 nan 0.000 0.448 299 A N 1.966 124.706 122.820 -0.133 0.000 2.076 299 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 299 A C 1.783 179.216 177.584 -0.252 0.000 1.160 299 A CA 1.587 53.528 52.037 -0.159 0.000 0.653 299 A CB -0.677 18.237 19.000 -0.142 0.000 0.801 299 A HN 0.596 nan 8.150 nan 0.000 0.455 300 D N -1.308 118.840 120.400 -0.420 0.000 2.347 300 D HA 0.008 4.647 4.640 -0.000 0.000 0.215 300 D C 0.513 176.360 176.300 -0.755 0.000 0.976 300 D CA 0.691 54.316 54.000 -0.625 0.000 0.884 300 D CB -0.153 40.144 40.800 -0.840 0.000 0.915 300 D HN 0.563 nan 8.370 nan 0.000 0.526 301 F N 0.469 120.244 119.950 -0.291 0.000 2.695 301 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 301 F C 1.083 176.797 175.800 -0.143 0.000 1.091 301 F CA -0.453 57.420 58.000 -0.210 0.000 1.300 301 F CB 0.098 38.975 39.000 -0.205 0.000 1.071 301 F HN -0.243 nan 8.300 nan 0.000 0.578 302 I N 2.074 122.606 120.570 -0.064 0.000 2.662 302 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 302 I C 0.333 176.338 176.117 -0.187 0.000 1.161 302 I CA 0.465 61.709 61.300 -0.094 0.000 1.415 302 I CB 0.031 37.936 38.000 -0.158 0.000 1.385 302 I HN 0.335 nan 8.210 nan 0.000 0.552 303 N N 2.765 121.305 118.700 -0.267 0.000 2.967 303 N HA -0.176 4.564 4.740 -0.000 0.000 0.241 303 N C -0.143 175.151 175.510 -0.359 0.000 0.983 303 N CA 0.671 53.261 53.050 -0.767 0.000 0.918 303 N CB -1.057 37.002 38.487 -0.713 0.000 1.109 303 N HN 0.665 nan 8.380 nan 0.000 0.567 304 D N 1.326 121.700 120.400 -0.043 0.000 2.317 304 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 304 D C 1.010 177.440 176.300 0.217 0.000 1.174 304 D CA -0.147 53.905 54.000 0.086 0.000 0.866 304 D CB 0.237 41.130 40.800 0.156 0.000 1.127 304 D HN 0.445 nan 8.370 nan 0.000 0.467 305 N N 2.678 121.469 118.700 0.152 0.000 2.336 305 N HA -0.012 4.728 4.740 -0.000 0.000 0.189 305 N C 0.021 175.544 175.510 0.021 0.000 1.113 305 N CA -0.512 52.546 53.050 0.014 0.000 0.858 305 N CB 0.479 38.728 38.487 -0.396 0.000 0.970 305 N HN -0.018 nan 8.380 nan 0.000 0.471 306 R N 0.904 121.454 120.500 0.082 0.000 2.491 306 R HA 0.175 4.515 4.340 -0.000 0.000 0.283 306 R C 1.003 177.370 176.300 0.112 0.000 1.072 306 R CA -0.063 56.088 56.100 0.085 0.000 1.048 306 R CB 0.853 31.216 30.300 0.104 0.000 0.983 306 R HN 0.020 nan 8.270 nan 0.000 0.450 307 S N 0.266 116.015 115.700 0.081 0.000 2.419 307 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 307 S C 0.528 175.177 174.600 0.081 0.000 1.019 307 S CA 1.353 59.604 58.200 0.084 0.000 0.982 307 S CB -0.014 63.207 63.200 0.035 0.000 0.789 307 S HN 0.590 nan 8.310 nan 0.000 0.490 308 S N -0.104 115.647 115.700 0.084 0.000 2.592 308 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 308 S C -1.384 173.298 174.600 0.137 0.000 1.169 308 S CA -0.667 57.583 58.200 0.084 0.000 0.958 308 S CB 1.684 64.888 63.200 0.008 0.000 1.095 308 S HN 0.115 nan 8.310 nan 0.000 0.471 309 V N 7.174 127.193 119.914 0.174 0.000 2.349 309 V HA 0.593 4.713 4.120 -0.000 0.000 0.284 309 V C -0.931 175.333 176.094 0.282 0.000 1.014 309 V CA -0.613 61.827 62.300 0.233 0.000 0.826 309 V CB 0.826 32.797 31.823 0.247 0.000 1.009 309 V HN 0.933 nan 8.190 nan 0.000 0.431 310 Y N 5.365 125.779 120.300 0.191 0.000 2.620 310 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 310 Y C 0.487 176.549 175.900 0.269 0.000 1.186 310 Y CA 0.125 58.333 58.100 0.180 0.000 1.467 310 Y CB 0.679 39.220 38.460 0.135 0.000 1.262 310 Y HN 0.813 nan 8.280 nan 0.000 0.550 311 D N 4.582 124.765 120.400 -0.362 0.000 2.411 311 D HA 0.049 4.689 4.640 -0.000 0.000 0.225 311 D C 0.654 176.531 176.300 -0.704 0.000 1.156 311 D CA 0.254 54.105 54.000 -0.248 0.000 0.874 311 D CB 1.364 42.218 40.800 0.090 0.000 1.034 311 D HN 0.770 nan 8.370 nan 0.000 0.502 312 S N 3.898 119.279 115.700 -0.530 0.000 2.345 312 S HA -0.111 4.359 4.470 -0.000 0.000 0.220 312 S C 1.744 176.290 174.600 -0.090 0.000 1.031 312 S CA 0.868 58.874 58.200 -0.323 0.000 0.996 312 S CB 0.158 63.398 63.200 0.066 0.000 0.882 312 S HN 0.374 nan 8.310 nan 0.000 0.445 313 K N 1.648 122.035 120.400 -0.020 0.000 2.002 313 K HA 0.054 4.374 4.320 -0.000 0.000 0.209 313 K C 2.403 179.016 176.600 0.022 0.000 1.048 313 K CA 1.357 57.657 56.287 0.021 0.000 0.930 313 K CB -1.278 31.244 32.500 0.036 0.000 0.714 313 K HN 0.423 nan 8.250 nan 0.000 0.438 314 A N 1.111 123.948 122.820 0.027 0.000 1.917 314 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 314 A C 2.405 180.004 177.584 0.024 0.000 1.182 314 A CA 2.532 54.593 52.037 0.039 0.000 0.633 314 A CB -1.057 17.981 19.000 0.064 0.000 0.819 314 A HN 0.388 nan 8.150 nan 0.000 0.448 315 T N 0.293 114.844 114.554 -0.004 0.000 2.668 315 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 315 T C 1.840 176.593 174.700 0.088 0.000 1.045 315 T CA 1.359 63.497 62.100 0.065 0.000 1.152 315 T CB -0.405 68.555 68.868 0.153 0.000 0.864 315 T HN 0.360 nan 8.240 nan 0.000 0.419 316 L N 0.935 122.205 121.223 0.079 0.000 2.079 316 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 316 L C 2.633 179.544 176.870 0.069 0.000 1.081 316 L CA 1.429 56.317 54.840 0.079 0.000 0.752 316 L CB -0.594 41.507 42.059 0.070 0.000 0.896 316 L HN 0.376 nan 8.230 nan 0.000 0.433 317 Q N -0.629 119.206 119.800 0.058 0.000 2.451 317 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 317 Q C 0.574 176.606 176.000 0.054 0.000 0.947 317 Q CA 0.362 56.196 55.803 0.052 0.000 0.937 317 Q CB 0.222 28.986 28.738 0.044 0.000 1.025 317 Q HN 0.474 nan 8.270 nan 0.000 0.511 318 N N 0.387 119.126 118.700 0.065 0.000 2.299 318 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 318 N C -0.783 174.779 175.510 0.086 0.000 1.254 318 N CA 0.029 53.118 53.050 0.065 0.000 0.879 318 N CB 0.686 39.206 38.487 0.055 0.000 1.214 318 N HN 0.134 nan 8.380 nan 0.000 0.510 319 N N 0.509 119.271 118.700 0.103 0.000 2.459 319 N HA 0.399 5.139 4.740 -0.000 0.000 0.288 319 N C -0.054 175.520 175.510 0.106 0.000 1.186 319 N CA -0.474 52.658 53.050 0.137 0.000 0.917 319 N CB 2.025 40.637 38.487 0.208 0.000 1.219 319 N HN -0.015 nan 8.380 nan 0.000 0.525 320 L N 2.771 124.051 121.223 0.095 0.000 2.490 320 L HA 0.074 4.414 4.340 -0.000 0.000 0.274 320 L C -0.620 176.293 176.870 0.071 0.000 1.201 320 L CA -1.082 53.790 54.840 0.052 0.000 0.869 320 L CB 0.267 42.329 42.059 0.005 0.000 1.123 320 L HN 0.438 nan 8.230 nan 0.000 0.484 321 P HA -0.198 nan 4.420 nan 0.000 0.216 321 P C 0.788 178.126 177.300 0.064 0.000 1.167 321 P CA 1.781 64.912 63.100 0.052 0.000 0.933 321 P CB 0.167 31.886 31.700 0.032 0.000 0.793 322 G N -0.801 108.030 108.800 0.052 0.000 4.044 322 G HA2 0.163 4.122 3.960 -0.000 0.000 0.297 322 G HA3 0.163 4.122 3.960 -0.000 0.000 0.297 322 G C -0.064 174.873 174.900 0.062 0.000 1.101 322 G CA -0.107 45.030 45.100 0.061 0.000 0.884 322 G HN 0.187 nan 8.290 nan 0.000 0.538 323 E N 0.702 120.943 120.200 0.068 0.000 2.404 323 E HA 0.277 4.627 4.350 -0.000 0.000 0.261 323 E C 1.009 177.655 176.600 0.077 0.000 1.074 323 E CA 0.339 56.735 56.400 -0.006 0.000 0.917 323 E CB 0.690 30.323 29.700 -0.112 0.000 0.965 323 E HN 0.194 nan 8.360 nan 0.000 0.433 324 K N 2.534 122.914 120.400 -0.033 0.000 2.481 324 K HA 0.246 4.566 4.320 -0.000 0.000 0.210 324 K C 0.808 177.446 176.600 0.062 0.000 1.161 324 K CA -0.264 56.108 56.287 0.140 0.000 1.023 324 K CB 0.856 33.412 32.500 0.094 0.000 0.971 324 K HN 0.236 nan 8.250 nan 0.000 0.577 325 R N -0.557 119.715 120.500 -0.380 0.000 2.622 325 R HA 0.196 4.536 4.340 -0.000 0.000 0.180 325 R C -0.087 175.733 176.300 -0.801 0.000 0.813 325 R CA 0.029 55.925 56.100 -0.340 0.000 1.049 325 R CB -0.071 30.158 30.300 -0.118 0.000 1.438 325 R HN -0.043 nan 8.270 nan 0.000 0.636 326 F N 2.140 121.504 119.950 -0.976 0.000 2.421 326 F HA 0.419 4.946 4.527 -0.000 0.000 0.358 326 F C -0.665 174.512 175.800 -1.039 0.000 1.115 326 F CA -0.399 57.128 58.000 -0.789 0.000 1.160 326 F CB 0.234 38.976 39.000 -0.430 0.000 1.123 326 F HN -0.210 nan 8.300 nan 0.000 0.508 327 F N 3.895 123.531 119.950 -0.524 0.000 2.650 327 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 327 F C -0.597 175.076 175.800 -0.212 0.000 1.091 327 F CA -1.265 56.548 58.000 -0.312 0.000 0.962 327 F CB 1.756 40.518 39.000 -0.397 0.000 1.363 327 F HN 0.134 nan 8.300 nan 0.000 0.482 328 K N 1.336 121.865 120.400 0.216 0.000 2.471 328 K HA 0.753 5.073 4.320 -0.000 0.000 0.252 328 K C -2.185 174.534 176.600 0.197 0.000 0.938 328 K CA -0.472 55.919 56.287 0.173 0.000 0.796 328 K CB 1.987 34.568 32.500 0.134 0.000 1.161 328 K HN 0.515 nan 8.250 nan 0.000 0.425 329 V N 4.127 124.153 119.914 0.187 0.000 2.495 329 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 329 V C -0.620 175.544 176.094 0.117 0.000 1.031 329 V CA -0.918 61.492 62.300 0.183 0.000 0.871 329 V CB 1.832 33.735 31.823 0.133 0.000 0.988 329 V HN 0.521 nan 8.190 nan 0.000 0.432 330 V N 3.573 123.558 119.914 0.118 0.000 2.417 330 V HA 0.687 4.807 4.120 -0.000 0.000 0.291 330 V C -0.012 176.067 176.094 -0.024 0.000 1.024 330 V CA -0.114 62.165 62.300 -0.035 0.000 0.861 330 V CB 1.738 33.491 31.823 -0.116 0.000 0.985 330 V HN 0.881 nan 8.190 nan 0.000 0.436 331 S N 3.980 119.615 115.700 -0.108 0.000 2.548 331 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 331 S C -1.447 173.071 174.600 -0.138 0.000 1.129 331 S CA -0.573 57.611 58.200 -0.027 0.000 0.931 331 S CB 0.911 64.160 63.200 0.081 0.000 1.068 331 S HN 0.530 nan 8.310 nan 0.000 0.480 332 W N 3.198 124.384 121.300 -0.191 0.000 2.390 332 W HA 0.705 5.365 4.660 -0.000 0.000 0.362 332 W C -0.606 175.888 176.519 -0.041 0.000 1.206 332 W CA -0.248 56.898 57.345 -0.333 0.000 1.355 332 W CB 0.661 29.364 29.460 -1.263 0.000 1.278 332 W HN 0.669 nan 8.180 nan 0.000 0.653 333 Y N -1.207 119.091 120.300 -0.004 0.000 2.409 333 Y HA 0.194 4.744 4.550 -0.000 0.000 0.321 333 Y C -1.105 174.836 175.900 0.068 0.000 1.209 333 Y CA -2.134 55.985 58.100 0.032 0.000 1.086 333 Y CB 0.251 38.729 38.460 0.030 0.000 1.320 333 Y HN 0.385 nan 8.280 nan 0.000 0.440 334 D N 4.622 125.125 120.400 0.171 0.000 2.455 334 D HA -0.004 4.636 4.640 -0.000 0.000 0.234 334 D C 0.829 177.230 176.300 0.169 0.000 1.224 334 D CA 0.396 54.480 54.000 0.140 0.000 0.999 334 D CB 0.272 41.230 40.800 0.262 0.000 1.072 334 D HN 0.822 nan 8.370 nan 0.000 0.514 335 N N 2.959 121.633 118.700 -0.043 0.000 2.242 335 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 335 N C 0.827 176.465 175.510 0.215 0.000 1.005 335 N CA 1.314 54.412 53.050 0.079 0.000 0.877 335 N CB 0.011 38.389 38.487 -0.183 0.000 0.983 335 N HN 0.564 nan 8.380 nan 0.000 0.439 336 E N -0.252 120.094 120.200 0.242 0.000 2.038 336 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 336 E C 1.792 178.578 176.600 0.310 0.000 0.967 336 E CA -0.010 56.567 56.400 0.295 0.000 0.816 336 E CB -0.338 29.588 29.700 0.377 0.000 0.784 336 E HN 0.312 nan 8.360 nan 0.000 0.456 337 W N 1.853 123.202 121.300 0.081 0.000 2.311 337 W HA -0.279 4.381 4.660 -0.000 0.000 0.326 337 W C 2.393 178.989 176.519 0.128 0.000 1.239 337 W CA 2.053 59.403 57.345 0.009 0.000 1.258 337 W CB -0.284 29.149 29.460 -0.045 0.000 1.165 337 W HN 0.115 nan 8.180 nan 0.000 0.466 338 A N -0.364 122.628 122.820 0.288 0.000 1.892 338 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 338 A C 1.786 179.454 177.584 0.140 0.000 1.188 338 A CA 2.060 54.190 52.037 0.154 0.000 0.631 338 A CB -1.860 17.269 19.000 0.215 0.000 0.822 338 A HN 0.572 nan 8.150 nan 0.000 0.447 339 Y N 1.333 121.691 120.300 0.096 0.000 2.207 339 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 339 Y C 2.734 178.635 175.900 0.001 0.000 1.156 339 Y CA 1.606 59.741 58.100 0.059 0.000 1.182 339 Y CB -0.412 38.103 38.460 0.092 0.000 0.979 339 Y HN 0.308 nan 8.280 nan 0.000 0.521 340 S N -0.735 114.944 115.700 -0.036 0.000 2.356 340 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 340 S C 1.589 176.001 174.600 -0.313 0.000 1.032 340 S CA 1.605 59.680 58.200 -0.209 0.000 1.005 340 S CB -0.531 62.527 63.200 -0.237 0.000 0.867 340 S HN 0.626 nan 8.310 nan 0.000 0.449 341 H N 1.134 119.977 119.070 -0.378 0.000 2.421 341 H HA 0.096 4.652 4.556 -0.000 0.000 0.298 341 H C 2.318 177.487 175.328 -0.265 0.000 1.087 341 H CA 1.126 56.976 56.048 -0.330 0.000 1.330 341 H CB 0.060 29.647 29.762 -0.291 0.000 1.388 341 H HN 0.051 nan 8.280 nan 0.000 0.526 342 R N 0.059 120.461 120.500 -0.162 0.000 2.075 342 R HA -0.055 4.284 4.340 -0.000 0.000 0.232 342 R C 2.347 178.471 176.300 -0.293 0.000 1.126 342 R CA 0.737 56.710 56.100 -0.211 0.000 0.963 342 R CB -0.872 29.295 30.300 -0.222 0.000 0.858 342 R HN 0.251 nan 8.270 nan 0.000 0.435 343 V N 0.746 120.411 119.914 -0.415 0.000 2.332 343 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 343 V C 2.548 178.487 176.094 -0.257 0.000 1.055 343 V CA 1.630 63.715 62.300 -0.357 0.000 1.038 343 V CB -0.528 31.076 31.823 -0.364 0.000 0.651 343 V HN 0.020 nan 8.190 nan 0.000 0.450 344 V N 0.077 119.832 119.914 -0.265 0.000 2.427 344 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 344 V C 2.266 178.241 176.094 -0.197 0.000 1.051 344 V CA 2.071 64.226 62.300 -0.242 0.000 1.048 344 V CB -0.672 30.971 31.823 -0.301 0.000 0.666 344 V HN 0.565 nan 8.190 nan 0.000 0.456 345 D N -0.116 120.180 120.400 -0.174 0.000 2.117 345 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 345 D C 1.995 178.229 176.300 -0.111 0.000 0.982 345 D CA 1.037 54.964 54.000 -0.120 0.000 0.828 345 D CB -0.214 40.526 40.800 -0.100 0.000 0.967 345 D HN 0.334 nan 8.370 nan 0.000 0.464 346 L N 0.838 121.966 121.223 -0.157 0.000 2.017 346 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 346 L C 2.263 179.039 176.870 -0.157 0.000 1.073 346 L CA 1.337 56.080 54.840 -0.162 0.000 0.745 346 L CB -0.590 41.352 42.059 -0.195 0.000 0.894 346 L HN -0.140 nan 8.230 nan 0.000 0.432 347 V N 0.092 119.892 119.914 -0.190 0.000 2.261 347 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 347 V C 2.725 178.637 176.094 -0.304 0.000 1.047 347 V CA 2.240 64.389 62.300 -0.252 0.000 1.015 347 V CB -0.652 31.027 31.823 -0.240 0.000 0.642 347 V HN 0.469 nan 8.190 nan 0.000 0.446 348 R N -1.301 119.067 120.500 -0.221 0.000 2.105 348 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 348 R C 2.302 178.520 176.300 -0.137 0.000 1.135 348 R CA 2.072 58.056 56.100 -0.194 0.000 0.967 348 R CB -0.589 29.631 30.300 -0.134 0.000 0.861 348 R HN 0.629 nan 8.270 nan 0.000 0.442 349 Y N 1.397 121.583 120.300 -0.190 0.000 2.089 349 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 349 Y C 2.324 178.141 175.900 -0.138 0.000 1.139 349 Y CA 1.754 59.772 58.100 -0.136 0.000 1.123 349 Y CB -0.205 38.177 38.460 -0.130 0.000 0.980 349 Y HN -0.100 nan 8.280 nan 0.000 0.493 350 M N -0.134 119.400 119.600 -0.110 0.000 2.073 350 M HA -0.306 4.174 4.480 -0.000 0.000 0.258 350 M C 2.487 178.735 176.300 -0.086 0.000 1.070 350 M CA 2.073 57.242 55.300 -0.218 0.000 1.103 350 M CB -0.738 31.644 32.600 -0.363 0.000 1.321 350 M HN 0.447 nan 8.290 nan 0.000 0.405 351 A N 0.235 122.871 122.820 -0.307 0.000 1.917 351 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 351 A C 2.348 179.858 177.584 -0.123 0.000 1.182 351 A CA 2.176 54.017 52.037 -0.325 0.000 0.633 351 A CB -1.044 17.574 19.000 -0.637 0.000 0.819 351 A HN 0.557 nan 8.150 nan 0.000 0.448 352 A N -0.757 121.959 122.820 -0.174 0.000 1.930 352 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 352 A C 2.123 179.627 177.584 -0.133 0.000 1.175 352 A CA 1.961 53.908 52.037 -0.150 0.000 0.627 352 A CB -0.344 18.544 19.000 -0.188 0.000 0.815 352 A HN 0.531 nan 8.150 nan 0.000 0.443 353 K N -0.649 119.649 120.400 -0.170 0.000 2.243 353 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 353 K C 1.018 177.636 176.600 0.031 0.000 1.051 353 K CA 1.093 57.321 56.287 -0.099 0.000 0.970 353 K CB 0.008 32.433 32.500 -0.125 0.000 0.755 353 K HN 0.332 nan 8.250 nan 0.000 0.465 354 D N 0.361 120.831 120.400 0.118 0.000 2.178 354 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 354 D C 1.637 177.987 176.300 0.084 0.000 0.974 354 D CA 1.132 55.222 54.000 0.151 0.000 0.841 354 D CB 0.051 41.016 40.800 0.275 0.000 0.953 354 D HN 0.303 nan 8.370 nan 0.000 0.478 355 A N 1.024 123.879 122.820 0.058 0.000 1.898 355 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 355 A C 2.299 179.888 177.584 0.008 0.000 1.183 355 A CA 1.661 53.718 52.037 0.032 0.000 0.622 355 A CB -0.552 18.459 19.000 0.018 0.000 0.824 355 A HN 0.204 nan 8.150 nan 0.000 0.444 356 A N 0.652 123.467 122.820 -0.009 0.000 1.865 356 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 356 A C 2.507 180.084 177.584 -0.012 0.000 1.191 356 A CA 2.562 54.588 52.037 -0.018 0.000 0.623 356 A CB -1.175 17.804 19.000 -0.035 0.000 0.826 356 A HN 1.069 nan 8.150 nan 0.000 0.444 357 S N -1.058 114.635 115.700 -0.012 0.000 2.469 357 S HA 0.103 4.573 4.470 -0.000 0.000 0.238 357 S C 0.839 175.435 174.600 -0.007 0.000 0.998 357 S CA 0.852 59.044 58.200 -0.014 0.000 0.957 357 S CB -0.790 62.395 63.200 -0.025 0.000 0.764 357 S HN 1.033 nan 8.310 nan 0.000 0.514 358 S N 0.000 115.701 115.700 0.002 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.203 58.200 0.006 0.000 1.107 358 S CB 0.000 63.200 63.200 0.000 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517