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 3fhf_1_A DATA FIRST_RESID -6 DATA SEQUENCE GNHHHHHXXL IKKIEELKNS EIKDIIDKRI QEFKSFKNKS NEEWFKELCF DATA SEQUENCE CILTANFTAE GGIRIQKEIG DGFLTLPREE LEEKLKNLGH RFYRKRAEYI DATA SEQUENCE VLARRFKNIK DIVESFENEK VAREFLVRNI KGIGYKEASH FLRNVGYDDV DATA SEQUENCE AIIDRHILRE LYENNYIDEI PKTLSRRKYL EIENILRDIG EEVNLKLSEL DATA SEQUENCE DLYIWYLRTG KVLK 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -6 G C 0.000 174.912 174.900 0.020 0.000 0.946 -6 G CA 0.000 45.108 45.100 0.013 0.000 0.502 -5 N N -0.355 118.360 118.700 0.026 0.000 2.437 -5 N HA 0.271 5.012 4.740 0.001 0.000 0.243 -5 N C 0.878 176.447 175.510 0.098 0.000 1.041 -5 N CA -0.195 52.877 53.050 0.036 0.000 0.940 -5 N CB 0.195 38.737 38.487 0.091 0.000 1.133 -5 N HN 0.630 nan 8.380 nan 0.000 0.506 -4 H N 1.766 120.708 119.070 -0.214 0.000 2.518 -4 H HA -0.051 4.506 4.556 0.001 0.000 0.289 -4 H C 0.152 175.252 175.328 -0.381 0.000 1.051 -4 H CA 0.691 56.534 56.048 -0.342 0.000 1.280 -4 H CB 0.468 29.927 29.762 -0.505 0.000 1.380 -4 H HN 0.638 nan 8.280 nan 0.000 0.566 -3 H N -1.159 118.016 119.070 0.175 0.000 2.542 -3 H HA -0.006 4.551 4.556 0.001 0.000 0.283 -3 H C 1.653 177.096 175.328 0.191 0.000 1.059 -3 H CA -0.007 56.126 56.048 0.142 0.000 1.162 -3 H CB 0.133 29.945 29.762 0.084 0.000 1.539 -3 H HN 0.555 nan 8.280 nan 0.000 0.543 -2 H N 0.795 119.964 119.070 0.165 0.000 2.389 -2 H HA -0.143 4.414 4.556 0.001 0.000 0.299 -2 H C 1.954 177.366 175.328 0.140 0.000 1.081 -2 H CA 1.185 57.311 56.048 0.130 0.000 1.345 -2 H CB 0.212 30.026 29.762 0.086 0.000 1.393 -2 H HN 0.378 nan 8.280 nan 0.000 0.520 -1 H N 0.152 119.273 119.070 0.085 0.000 2.389 -1 H HA -0.107 4.449 4.556 0.000 0.000 0.299 -1 H C 0.649 176.008 175.328 0.051 0.000 1.081 -1 H CA 1.071 57.139 56.048 0.034 0.000 1.345 -1 H CB -0.259 29.560 29.762 0.094 0.000 1.393 -1 H HN 0.455 nan 8.280 nan 0.000 0.520 4 I N 1.248 121.670 120.570 -0.247 0.000 2.208 4 I HA -0.246 3.924 4.170 0.001 0.000 0.245 4 I C 2.360 178.396 176.117 -0.134 0.000 1.097 4 I CA 1.958 63.137 61.300 -0.202 0.000 1.363 4 I CB -0.975 36.888 38.000 -0.228 0.000 1.051 4 I HN 0.465 nan 8.210 nan 0.000 0.413 5 K N 1.092 121.415 120.400 -0.128 0.000 2.057 5 K HA -0.253 4.067 4.320 0.001 0.000 0.207 5 K C 2.181 178.742 176.600 -0.064 0.000 1.049 5 K CA 1.596 57.830 56.287 -0.088 0.000 0.931 5 K CB 0.049 32.495 32.500 -0.091 0.000 0.714 5 K HN -0.051 nan 8.250 nan 0.000 0.440 6 K N 1.334 121.692 120.400 -0.070 0.000 2.026 6 K HA -0.065 4.255 4.320 0.001 0.000 0.208 6 K C 1.791 178.397 176.600 0.009 0.000 1.048 6 K CA 1.454 57.725 56.287 -0.026 0.000 0.929 6 K CB -0.290 32.191 32.500 -0.031 0.000 0.713 6 K HN 0.215 nan 8.250 nan 0.000 0.439 7 I N 0.972 121.531 120.570 -0.018 0.000 2.226 7 I HA -0.231 3.939 4.170 0.001 0.000 0.245 7 I C 2.007 178.095 176.117 -0.048 0.000 1.100 7 I CA 1.177 62.467 61.300 -0.018 0.000 1.374 7 I CB -0.265 37.670 38.000 -0.108 0.000 1.057 7 I HN 0.229 nan 8.210 nan 0.000 0.413 8 E N 0.536 120.699 120.200 -0.062 0.000 2.153 8 E HA -0.243 4.108 4.350 0.001 0.000 0.194 8 E C 1.968 178.561 176.600 -0.012 0.000 0.988 8 E CA 1.038 57.407 56.400 -0.053 0.000 0.811 8 E CB -0.125 29.544 29.700 -0.052 0.000 0.746 8 E HN 0.547 nan 8.360 nan 0.000 0.466 9 E N 0.423 120.625 120.200 0.003 0.000 2.072 9 E HA -0.085 4.266 4.350 0.001 0.000 0.191 9 E C 2.233 178.861 176.600 0.048 0.000 0.985 9 E CA 0.475 56.888 56.400 0.021 0.000 0.801 9 E CB 0.050 29.764 29.700 0.022 0.000 0.750 9 E HN 0.151 nan 8.360 nan 0.000 0.452 10 L N 0.497 121.773 121.223 0.089 0.000 2.093 10 L HA -0.177 4.164 4.340 0.001 0.000 0.208 10 L C 2.307 179.270 176.870 0.155 0.000 1.085 10 L CA 1.145 56.062 54.840 0.129 0.000 0.755 10 L CB -0.270 41.936 42.059 0.245 0.000 0.904 10 L HN 0.031 nan 8.230 nan 0.000 0.435 11 K N -0.064 120.431 120.400 0.159 0.000 2.280 11 K HA -0.089 4.232 4.320 0.001 0.000 0.202 11 K C 0.976 177.609 176.600 0.056 0.000 1.047 11 K CA 0.766 57.125 56.287 0.120 0.000 0.942 11 K CB -0.061 32.437 32.500 -0.002 0.000 0.739 11 K HN 0.288 nan 8.250 nan 0.000 0.457 12 N N 0.978 119.699 118.700 0.034 0.000 2.295 12 N HA 0.004 4.744 4.740 0.001 0.000 0.221 12 N C -0.396 175.121 175.510 0.011 0.000 1.129 12 N CA 0.128 53.187 53.050 0.016 0.000 0.836 12 N CB 0.727 39.219 38.487 0.008 0.000 1.040 12 N HN 0.135 nan 8.380 nan 0.000 0.494 13 S N -0.915 114.790 115.700 0.008 0.000 2.745 13 S HA 0.313 4.783 4.470 0.001 0.000 0.306 13 S C 0.944 175.524 174.600 -0.033 0.000 1.137 13 S CA -0.733 57.461 58.200 -0.011 0.000 0.900 13 S CB 1.482 64.674 63.200 -0.013 0.000 1.176 13 S HN 0.146 nan 8.310 nan 0.000 0.520 14 E N 0.125 120.298 120.200 -0.045 0.000 2.338 14 E HA -0.057 4.293 4.350 0.001 0.000 0.197 14 E C 1.291 177.824 176.600 -0.111 0.000 1.007 14 E CA 0.438 56.802 56.400 -0.060 0.000 0.849 14 E CB -0.479 29.194 29.700 -0.046 0.000 0.774 14 E HN 0.507 nan 8.360 nan 0.000 0.506 15 I N 2.248 122.716 120.570 -0.169 0.000 2.361 15 I HA -0.241 3.929 4.170 0.001 0.000 0.251 15 I C 2.439 178.380 176.117 -0.293 0.000 1.133 15 I CA 1.303 62.404 61.300 -0.331 0.000 1.413 15 I CB -0.972 36.696 38.000 -0.554 0.000 1.073 15 I HN 0.146 nan 8.210 nan 0.000 0.424 16 K N 0.991 121.304 120.400 -0.145 0.000 2.063 16 K HA -0.219 4.102 4.320 0.001 0.000 0.208 16 K C 1.628 178.185 176.600 -0.072 0.000 1.048 16 K CA 1.766 58.023 56.287 -0.050 0.000 0.928 16 K CB 0.038 32.569 32.500 0.051 0.000 0.713 16 K HN 0.195 nan 8.250 nan 0.000 0.442 17 D N 0.617 120.972 120.400 -0.075 0.000 2.178 17 D HA -0.114 4.526 4.640 0.001 0.000 0.202 17 D C 1.910 178.152 176.300 -0.096 0.000 0.974 17 D CA 0.981 54.940 54.000 -0.068 0.000 0.841 17 D CB -0.030 40.736 40.800 -0.055 0.000 0.953 17 D HN 0.319 nan 8.370 nan 0.000 0.478 18 I N 0.475 120.966 120.570 -0.130 0.000 2.252 18 I HA -0.187 3.983 4.170 0.001 0.000 0.245 18 I C 2.362 178.379 176.117 -0.165 0.000 1.102 18 I CA 0.683 61.899 61.300 -0.141 0.000 1.385 18 I CB -0.049 37.858 38.000 -0.155 0.000 1.064 18 I HN -0.060 nan 8.210 nan 0.000 0.414 19 I N 0.578 121.018 120.570 -0.216 0.000 2.252 19 I HA -0.268 3.903 4.170 0.001 0.000 0.245 19 I C 2.009 178.045 176.117 -0.135 0.000 1.102 19 I CA 1.243 62.414 61.300 -0.214 0.000 1.385 19 I CB -0.426 37.347 38.000 -0.378 0.000 1.064 19 I HN 0.206 nan 8.210 nan 0.000 0.414 20 D N 0.888 121.233 120.400 -0.091 0.000 2.149 20 D HA -0.218 4.423 4.640 0.001 0.000 0.198 20 D C 2.042 178.283 176.300 -0.099 0.000 0.990 20 D CA 1.187 55.153 54.000 -0.056 0.000 0.839 20 D CB -0.156 40.629 40.800 -0.026 0.000 0.948 20 D HN 0.095 nan 8.370 nan 0.000 0.460 21 K N 0.947 121.277 120.400 -0.118 0.000 2.057 21 K HA -0.122 4.198 4.320 0.001 0.000 0.207 21 K C 1.994 178.466 176.600 -0.213 0.000 1.049 21 K CA 1.077 57.284 56.287 -0.133 0.000 0.931 21 K CB -0.128 32.303 32.500 -0.114 0.000 0.714 21 K HN -0.138 nan 8.250 nan 0.000 0.440 22 R N 0.413 120.750 120.500 -0.273 0.000 2.081 22 R HA 0.023 4.363 4.340 0.001 0.000 0.235 22 R C 1.995 177.808 176.300 -0.812 0.000 1.131 22 R CA 1.392 57.197 56.100 -0.491 0.000 0.960 22 R CB -0.552 29.506 30.300 -0.405 0.000 0.856 22 R HN 0.235 nan 8.270 nan 0.000 0.436 23 I N 0.828 121.122 120.570 -0.460 0.000 2.226 23 I HA -0.243 3.928 4.170 0.001 0.000 0.245 23 I C 1.941 177.948 176.117 -0.184 0.000 1.100 23 I CA 1.375 62.516 61.300 -0.265 0.000 1.374 23 I CB -1.078 36.909 38.000 -0.023 0.000 1.057 23 I HN 0.289 nan 8.210 nan 0.000 0.413 24 Q N 0.738 120.443 119.800 -0.158 0.000 2.124 24 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 24 Q C 2.079 178.026 176.000 -0.088 0.000 0.977 24 Q CA 1.291 57.042 55.803 -0.088 0.000 0.850 24 Q CB -0.287 28.406 28.738 -0.075 0.000 0.901 24 Q HN 0.598 nan 8.270 nan 0.000 0.429 25 E N -0.381 119.707 120.200 -0.186 0.000 2.110 25 E HA -0.143 4.207 4.350 0.001 0.000 0.193 25 E C 1.760 178.418 176.600 0.097 0.000 0.988 25 E CA 0.737 57.069 56.400 -0.113 0.000 0.804 25 E CB -0.173 29.410 29.700 -0.196 0.000 0.745 25 E HN 0.262 nan 8.360 nan 0.000 0.458 26 F N 1.599 121.587 119.950 0.064 0.000 2.146 26 F HA -0.105 4.423 4.527 0.000 0.000 0.298 26 F C 2.176 178.015 175.800 0.065 0.000 1.096 26 F CA 0.825 58.855 58.000 0.050 0.000 1.275 26 F CB -0.538 38.412 39.000 -0.083 0.000 1.008 26 F HN -0.152 nan 8.300 nan 0.000 0.480 27 K N 0.509 121.020 120.400 0.186 0.000 2.209 27 K HA -0.114 4.207 4.320 0.001 0.000 0.204 27 K C 2.143 178.800 176.600 0.095 0.000 1.048 27 K CA 1.359 57.696 56.287 0.083 0.000 0.940 27 K CB -0.961 31.561 32.500 0.037 0.000 0.729 27 K HN 0.390 nan 8.250 nan 0.000 0.451 28 S N 0.106 115.861 115.700 0.091 0.000 2.469 28 S HA -0.085 4.385 4.470 0.001 0.000 0.238 28 S C 1.838 176.448 174.600 0.017 0.000 0.998 28 S CA 0.473 58.686 58.200 0.023 0.000 0.957 28 S CB -0.572 62.597 63.200 -0.052 0.000 0.764 28 S HN 0.176 nan 8.310 nan 0.000 0.514 29 F N 2.038 121.987 119.950 -0.002 0.000 2.408 29 F HA 0.093 4.620 4.527 0.001 0.000 0.300 29 F C 2.552 178.559 175.800 0.345 0.000 1.090 29 F CA 0.858 58.880 58.000 0.036 0.000 1.427 29 F CB -0.157 38.599 39.000 -0.407 0.000 1.070 29 F HN 0.167 nan 8.300 nan 0.000 0.549 30 K N 0.595 121.206 120.400 0.353 0.000 2.280 30 K HA -0.140 4.181 4.320 0.001 0.000 0.202 30 K C 1.042 177.789 176.600 0.245 0.000 1.047 30 K CA 1.122 57.612 56.287 0.337 0.000 0.942 30 K CB -0.277 32.322 32.500 0.166 0.000 0.739 30 K HN 0.292 nan 8.250 nan 0.000 0.457 31 N N 0.634 119.437 118.700 0.173 0.000 2.254 31 N HA 0.003 4.743 4.740 0.001 0.000 0.190 31 N C -0.084 175.486 175.510 0.099 0.000 1.107 31 N CA 0.140 53.249 53.050 0.099 0.000 0.869 31 N CB 0.614 39.125 38.487 0.041 0.000 0.983 31 N HN 0.144 nan 8.380 nan 0.000 0.487 32 K N 1.021 121.524 120.400 0.172 0.000 2.107 32 K HA 0.226 4.546 4.320 0.001 0.000 0.251 32 K C 0.742 177.488 176.600 0.244 0.000 1.012 32 K CA -0.371 56.011 56.287 0.157 0.000 0.920 32 K CB 0.969 33.480 32.500 0.019 0.000 1.033 32 K HN 0.004 nan 8.250 nan 0.000 0.478 33 S N 0.292 116.106 115.700 0.190 0.000 2.645 33 S HA 0.095 4.565 4.470 0.001 0.000 0.266 33 S C 0.942 175.653 174.600 0.185 0.000 1.258 33 S CA -0.652 57.627 58.200 0.133 0.000 0.990 33 S CB 0.785 64.049 63.200 0.107 0.000 0.967 33 S HN 0.527 nan 8.310 nan 0.000 0.556 34 N N 1.232 119.972 118.700 0.066 0.000 2.137 34 N HA -0.149 4.591 4.740 0.001 0.000 0.190 34 N C 1.458 177.144 175.510 0.293 0.000 1.017 34 N CA 1.794 54.903 53.050 0.098 0.000 0.859 34 N CB -0.545 37.968 38.487 0.042 0.000 1.002 34 N HN 0.686 nan 8.380 nan 0.000 0.428 35 E N 1.155 121.504 120.200 0.248 0.000 2.077 35 E HA -0.121 4.229 4.350 0.001 0.000 0.193 35 E C 1.853 178.700 176.600 0.411 0.000 0.989 35 E CA 0.819 57.398 56.400 0.298 0.000 0.800 35 E CB -0.213 29.609 29.700 0.203 0.000 0.746 35 E HN 0.329 nan 8.360 nan 0.000 0.452 36 E N -0.444 120.002 120.200 0.409 0.000 2.077 36 E HA -0.166 4.185 4.350 0.001 0.000 0.193 36 E C 1.879 178.875 176.600 0.660 0.000 0.989 36 E CA 0.849 57.524 56.400 0.457 0.000 0.800 36 E CB -0.338 29.569 29.700 0.344 0.000 0.746 36 E HN 0.397 nan 8.360 nan 0.000 0.452 37 W N 0.355 121.923 121.300 0.446 0.000 2.381 37 W HA -0.109 4.552 4.660 0.001 0.000 0.301 37 W C 2.201 178.979 176.519 0.432 0.000 1.205 37 W CA 0.405 58.040 57.345 0.484 0.000 1.285 37 W CB -1.006 28.725 29.460 0.452 0.000 1.133 37 W HN 0.063 nan 8.180 nan 0.000 0.521 38 F N 1.587 121.816 119.950 0.465 0.000 2.216 38 F HA -0.196 4.332 4.527 0.001 0.000 0.300 38 F C 2.016 177.910 175.800 0.156 0.000 1.085 38 F CA 1.625 59.776 58.000 0.251 0.000 1.326 38 F CB -0.325 38.799 39.000 0.206 0.000 1.027 38 F HN -0.303 nan 8.300 nan 0.000 0.497 39 K N 0.377 120.929 120.400 0.254 0.000 2.097 39 K HA -0.123 4.197 4.320 0.001 0.000 0.205 39 K C 1.993 178.604 176.600 0.018 0.000 1.050 39 K CA 1.261 57.639 56.287 0.152 0.000 0.938 39 K CB -0.306 32.416 32.500 0.370 0.000 0.718 39 K HN 0.154 nan 8.250 nan 0.000 0.442 40 E N 0.130 120.407 120.200 0.128 0.000 2.152 40 E HA -0.121 4.230 4.350 0.001 0.000 0.192 40 E C 1.874 178.517 176.600 0.071 0.000 0.983 40 E CA 0.541 56.994 56.400 0.089 0.000 0.818 40 E CB -0.162 29.494 29.700 -0.074 0.000 0.758 40 E HN 0.146 nan 8.360 nan 0.000 0.467 41 L N 0.452 121.601 121.223 -0.123 0.000 2.093 41 L HA -0.131 4.209 4.340 0.001 0.000 0.208 41 L C 2.196 178.746 176.870 -0.533 0.000 1.085 41 L CA 1.496 55.992 54.840 -0.573 0.000 0.755 41 L CB -0.466 41.056 42.059 -0.895 0.000 0.904 41 L HN 0.061 nan 8.230 nan 0.000 0.435 42 C N -0.973 117.927 119.300 -0.666 0.000 2.435 42 C HA -0.108 4.353 4.460 0.001 0.000 0.279 42 C C 2.564 177.263 174.990 -0.484 0.000 1.321 42 C CA 0.529 59.075 59.018 -0.787 0.000 1.752 42 C CB -1.303 25.518 27.740 -1.532 0.000 1.959 42 C HN 0.710 nan 8.230 nan 0.000 0.500 43 F N 1.441 121.156 119.950 -0.392 0.000 2.126 43 F HA -0.196 4.331 4.527 0.000 0.000 0.299 43 F C 2.292 178.008 175.800 -0.141 0.000 1.096 43 F CA 1.765 59.666 58.000 -0.164 0.000 1.255 43 F CB -0.696 38.246 39.000 -0.098 0.000 0.997 43 F HN 0.226 nan 8.300 nan 0.000 0.479 44 C N 0.586 119.703 119.300 -0.304 0.000 2.450 44 C HA -0.052 4.408 4.460 0.001 0.000 0.279 44 C C 2.848 177.674 174.990 -0.273 0.000 1.335 44 C CA 0.709 59.514 59.018 -0.355 0.000 1.749 44 C CB -1.310 26.307 27.740 -0.206 0.000 1.963 44 C HN 0.535 nan 8.230 nan 0.000 0.501 45 I N 0.715 121.116 120.570 -0.282 0.000 2.394 45 I HA -0.179 3.991 4.170 0.001 0.000 0.251 45 I C 2.133 178.156 176.117 -0.156 0.000 1.136 45 I CA 1.514 62.684 61.300 -0.217 0.000 1.425 45 I CB -0.244 37.621 38.000 -0.226 0.000 1.079 45 I HN 0.355 nan 8.210 nan 0.000 0.425 46 L N -0.478 120.630 121.223 -0.192 0.000 2.341 46 L HA -0.069 4.271 4.340 0.001 0.000 0.214 46 L C 2.449 179.341 176.870 0.036 0.000 1.115 46 L CA 0.620 55.410 54.840 -0.083 0.000 0.820 46 L CB -0.741 41.275 42.059 -0.071 0.000 0.944 46 L HN 0.172 nan 8.230 nan 0.000 0.452 47 T N 0.684 115.153 114.554 -0.141 0.000 2.665 47 T HA -0.161 4.190 4.350 0.001 0.000 0.268 47 T C 1.137 175.880 174.700 0.072 0.000 1.035 47 T CA 1.052 63.109 62.100 -0.072 0.000 1.151 47 T CB -0.295 68.492 68.868 -0.135 0.000 0.862 47 T HN 0.418 nan 8.240 nan 0.000 0.438 48 A N 2.120 124.958 122.820 0.030 0.000 2.566 48 A HA 0.189 4.510 4.320 0.001 0.000 0.245 48 A C 0.781 178.384 177.584 0.031 0.000 1.056 48 A CA -0.134 51.907 52.037 0.006 0.000 0.757 48 A CB -0.378 18.578 19.000 -0.073 0.000 0.979 48 A HN 0.621 nan 8.150 nan 0.000 0.508 49 N N -0.413 118.316 118.700 0.047 0.000 2.747 49 N HA -0.180 4.561 4.740 0.001 0.000 0.249 49 N C -0.651 174.983 175.510 0.207 0.000 1.107 49 N CA 1.702 54.816 53.050 0.107 0.000 0.707 49 N CB -1.391 37.137 38.487 0.068 0.000 1.054 49 N HN 0.638 nan 8.380 nan 0.000 0.555 50 F N -0.377 119.542 119.950 -0.051 0.000 3.168 50 F HA 0.540 5.068 4.527 0.001 0.000 0.330 50 F C -0.271 175.512 175.800 -0.027 0.000 1.220 50 F CA -0.270 57.676 58.000 -0.091 0.000 0.960 50 F CB 1.296 40.203 39.000 -0.155 0.000 1.501 50 F HN -0.200 nan 8.300 nan 0.000 0.521 51 T N 0.937 115.213 114.554 -0.463 0.000 2.876 51 T HA 0.591 4.942 4.350 0.001 0.000 0.289 51 T C 0.496 175.122 174.700 -0.124 0.000 1.014 51 T CA 0.146 62.062 62.100 -0.306 0.000 0.986 51 T CB 1.667 70.290 68.868 -0.408 0.000 1.021 51 T HN 0.700 nan 8.240 nan 0.000 0.458 52 A N 1.964 124.775 122.820 -0.014 0.000 1.908 52 A HA -0.106 4.214 4.320 0.001 0.000 0.218 52 A C 1.915 179.628 177.584 0.216 0.000 1.181 52 A CA 1.650 53.810 52.037 0.205 0.000 0.627 52 A CB -0.516 18.563 19.000 0.132 0.000 0.818 52 A HN 0.928 nan 8.150 nan 0.000 0.445 53 E N -0.662 119.560 120.200 0.036 0.000 2.110 53 E HA -0.109 4.242 4.350 0.001 0.000 0.193 53 E C 2.087 178.710 176.600 0.038 0.000 0.988 53 E CA 0.785 57.199 56.400 0.024 0.000 0.804 53 E CB -0.373 29.304 29.700 -0.039 0.000 0.745 53 E HN 0.608 nan 8.360 nan 0.000 0.458 54 G N 1.167 109.910 108.800 -0.095 0.000 2.403 54 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 54 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 54 G C 1.598 176.740 174.900 0.403 0.000 1.154 54 G CA 0.654 45.694 45.100 -0.099 0.000 0.784 54 G HN 0.363 nan 8.290 nan 0.000 0.538 55 G N 1.167 110.260 108.800 0.488 0.000 2.418 55 G HA2 -0.162 3.798 3.960 0.001 0.000 0.217 55 G HA3 -0.162 3.798 3.960 0.001 0.000 0.217 55 G C 1.760 177.031 174.900 0.619 0.000 1.158 55 G CA 0.766 46.253 45.100 0.645 0.000 0.771 55 G HN 0.430 nan 8.290 nan 0.000 0.545 56 I N 1.258 122.111 120.570 0.473 0.000 2.264 56 I HA -0.219 3.951 4.170 0.001 0.000 0.248 56 I C 2.997 179.239 176.117 0.208 0.000 1.111 56 I CA 1.710 63.151 61.300 0.235 0.000 1.382 56 I CB -0.186 37.877 38.000 0.106 0.000 1.060 56 I HN 0.289 nan 8.210 nan 0.000 0.418 57 R N 1.385 122.010 120.500 0.208 0.000 2.119 57 R HA -0.035 4.305 4.340 0.001 0.000 0.222 57 R C 2.109 178.525 176.300 0.193 0.000 1.088 57 R CA 1.149 57.348 56.100 0.164 0.000 0.984 57 R CB -0.630 29.749 30.300 0.131 0.000 0.884 57 R HN 0.261 nan 8.270 nan 0.000 0.447 58 I N 1.262 122.001 120.570 0.283 0.000 2.286 58 I HA -0.226 3.945 4.170 0.001 0.000 0.248 58 I C 2.531 178.790 176.117 0.237 0.000 1.115 58 I CA 1.354 62.813 61.300 0.266 0.000 1.392 58 I CB -0.296 37.918 38.000 0.357 0.000 1.065 58 I HN 0.389 nan 8.210 nan 0.000 0.418 59 Q N 0.874 120.875 119.800 0.335 0.000 1.993 59 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 59 Q C 2.246 178.349 176.000 0.172 0.000 0.984 59 Q CA 1.660 57.677 55.803 0.357 0.000 0.837 59 Q CB -0.048 28.898 28.738 0.348 0.000 0.902 59 Q HN 0.452 nan 8.270 nan 0.000 0.423 60 K N 0.289 120.771 120.400 0.137 0.000 2.103 60 K HA -0.166 4.155 4.320 0.001 0.000 0.207 60 K C 2.014 178.641 176.600 0.044 0.000 1.048 60 K CA 1.065 57.401 56.287 0.082 0.000 0.930 60 K CB 0.010 32.554 32.500 0.073 0.000 0.716 60 K HN 0.176 nan 8.250 nan 0.000 0.444 61 E N 0.822 121.046 120.200 0.041 0.000 2.015 61 E HA -0.137 4.213 4.350 0.001 0.000 0.191 61 E C 2.179 178.746 176.600 -0.054 0.000 0.991 61 E CA 1.172 57.576 56.400 0.006 0.000 0.802 61 E CB -0.111 29.604 29.700 0.024 0.000 0.759 61 E HN 0.322 nan 8.360 nan 0.000 0.447 62 I N -0.038 120.449 120.570 -0.138 0.000 2.206 62 I HA -0.082 4.088 4.170 0.001 0.000 0.239 62 I C 1.971 177.927 176.117 -0.268 0.000 1.078 62 I CA 0.861 61.981 61.300 -0.300 0.000 1.367 62 I CB -0.675 36.923 38.000 -0.670 0.000 1.078 62 I HN 0.207 nan 8.210 nan 0.000 0.413 63 G N 1.670 110.330 108.800 -0.235 0.000 2.634 63 G HA2 -0.481 3.479 3.960 0.001 0.000 0.318 63 G HA3 -0.481 3.479 3.960 0.001 0.000 0.318 63 G C 1.005 175.920 174.900 0.025 0.000 1.207 63 G CA 0.689 45.779 45.100 -0.018 0.000 0.987 63 G HN 0.467 nan 8.290 nan 0.000 0.547 64 D N 2.084 122.518 120.400 0.056 0.000 2.271 64 D HA -0.070 4.571 4.640 0.001 0.000 0.207 64 D C 2.404 178.749 176.300 0.075 0.000 0.983 64 D CA 2.061 56.119 54.000 0.097 0.000 0.878 64 D CB -1.001 39.839 40.800 0.067 0.000 0.920 64 D HN 0.701 nan 8.370 nan 0.000 0.479 65 G N -0.393 108.384 108.800 -0.038 0.000 2.479 65 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 65 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 65 G C 1.513 176.432 174.900 0.032 0.000 1.115 65 G CA 0.061 45.128 45.100 -0.056 0.000 0.757 65 G HN 0.347 nan 8.290 nan 0.000 0.560 66 F N -0.279 119.768 119.950 0.161 0.000 2.451 66 F HA 0.135 4.662 4.527 0.000 0.000 0.299 66 F C 2.241 178.226 175.800 0.309 0.000 1.101 66 F CA 0.321 58.461 58.000 0.233 0.000 1.436 66 F CB 0.154 39.310 39.000 0.260 0.000 1.074 66 F HN 0.101 nan 8.300 nan 0.000 0.553 67 L N -1.336 120.106 121.223 0.365 0.000 2.537 67 L HA 0.025 4.365 4.340 0.001 0.000 0.224 67 L C 2.240 179.165 176.870 0.090 0.000 1.065 67 L CA 0.927 55.873 54.840 0.176 0.000 0.860 67 L CB -0.146 41.977 42.059 0.105 0.000 1.086 67 L HN 0.092 nan 8.230 nan 0.000 0.482 68 T N -2.980 111.628 114.554 0.090 0.000 3.023 68 T HA 0.225 4.576 4.350 0.001 0.000 0.249 68 T C 0.783 175.508 174.700 0.043 0.000 1.050 68 T CA -0.180 61.950 62.100 0.049 0.000 1.088 68 T CB -0.124 68.766 68.868 0.036 0.000 0.946 68 T HN -0.061 nan 8.240 nan 0.000 0.480 69 L N 3.993 125.247 121.223 0.052 0.000 2.455 69 L HA 0.328 4.668 4.340 0.001 0.000 0.272 69 L C -1.913 174.986 176.870 0.047 0.000 1.174 69 L CA -1.981 52.883 54.840 0.039 0.000 0.869 69 L CB 0.218 42.295 42.059 0.030 0.000 1.130 69 L HN 0.155 nan 8.230 nan 0.000 0.474 70 P HA 0.104 nan 4.420 nan 0.000 0.274 70 P C 0.147 177.468 177.300 0.035 0.000 1.237 70 P CA -0.614 62.504 63.100 0.029 0.000 0.793 70 P CB 0.997 32.708 31.700 0.018 0.000 0.977 71 R N 2.296 122.815 120.500 0.032 0.000 2.162 71 R HA -0.262 4.078 4.340 0.001 0.000 0.245 71 R C 2.229 178.547 176.300 0.030 0.000 1.129 71 R CA 2.804 58.922 56.100 0.029 0.000 0.940 71 R CB -1.052 29.257 30.300 0.015 0.000 0.875 71 R HN 0.612 nan 8.270 nan 0.000 0.437 72 E N 0.467 120.681 120.200 0.024 0.000 2.085 72 E HA -0.253 4.097 4.350 0.001 0.000 0.194 72 E C 1.663 178.282 176.600 0.030 0.000 0.994 72 E CA 1.903 58.319 56.400 0.027 0.000 0.801 72 E CB -0.557 29.155 29.700 0.019 0.000 0.743 72 E HN 0.642 nan 8.360 nan 0.000 0.453 73 E N 0.331 120.546 120.200 0.024 0.000 2.150 73 E HA -0.102 4.248 4.350 0.001 0.000 0.193 73 E C 2.185 178.798 176.600 0.022 0.000 0.985 73 E CA 0.670 57.081 56.400 0.019 0.000 0.814 73 E CB -0.115 29.593 29.700 0.012 0.000 0.752 73 E HN 0.142 nan 8.360 nan 0.000 0.466 74 L N 1.515 122.760 121.223 0.037 0.000 2.072 74 L HA -0.109 4.232 4.340 0.001 0.000 0.205 74 L C 2.206 179.113 176.870 0.062 0.000 1.079 74 L CA 1.756 56.625 54.840 0.049 0.000 0.752 74 L CB -0.278 41.831 42.059 0.082 0.000 0.906 74 L HN 0.009 nan 8.230 nan 0.000 0.436 75 E N -0.797 119.447 120.200 0.074 0.000 2.160 75 E HA -0.301 4.050 4.350 0.001 0.000 0.195 75 E C 1.978 178.663 176.600 0.142 0.000 0.991 75 E CA 1.240 57.720 56.400 0.133 0.000 0.810 75 E CB 0.092 29.864 29.700 0.120 0.000 0.742 75 E HN 0.549 nan 8.360 nan 0.000 0.466 76 E N 0.847 121.084 120.200 0.062 0.000 2.072 76 E HA -0.137 4.213 4.350 0.001 0.000 0.190 76 E C 1.749 178.332 176.600 -0.029 0.000 0.982 76 E CA 1.409 57.810 56.400 0.002 0.000 0.803 76 E CB 0.097 29.797 29.700 0.001 0.000 0.755 76 E HN 0.125 nan 8.360 nan 0.000 0.453 77 K N -0.082 120.314 120.400 -0.006 0.000 2.097 77 K HA -0.059 4.262 4.320 0.001 0.000 0.205 77 K C 2.219 178.817 176.600 -0.002 0.000 1.050 77 K CA 1.186 57.465 56.287 -0.013 0.000 0.938 77 K CB -0.161 32.328 32.500 -0.019 0.000 0.718 77 K HN 0.194 nan 8.250 nan 0.000 0.442 78 L N 1.143 122.380 121.223 0.024 0.000 2.093 78 L HA -0.176 4.164 4.340 0.001 0.000 0.208 78 L C 2.645 179.519 176.870 0.008 0.000 1.085 78 L CA 1.231 56.101 54.840 0.051 0.000 0.755 78 L CB -0.395 41.711 42.059 0.077 0.000 0.904 78 L HN 0.188 nan 8.230 nan 0.000 0.435 79 K N 0.313 120.618 120.400 -0.158 0.000 2.026 79 K HA -0.163 4.158 4.320 0.001 0.000 0.208 79 K C 1.828 178.269 176.600 -0.265 0.000 1.048 79 K CA 1.434 57.391 56.287 -0.551 0.000 0.929 79 K CB 0.032 31.878 32.500 -1.091 0.000 0.713 79 K HN 0.292 nan 8.250 nan 0.000 0.439 80 N N 0.823 119.429 118.700 -0.157 0.000 2.396 80 N HA -0.086 4.654 4.740 0.001 0.000 0.180 80 N C 1.506 177.007 175.510 -0.014 0.000 1.028 80 N CA 0.725 53.727 53.050 -0.080 0.000 0.893 80 N CB 0.086 38.539 38.487 -0.057 0.000 0.967 80 N HN 0.257 nan 8.380 nan 0.000 0.440 81 L N -0.511 120.724 121.223 0.020 0.000 2.591 81 L HA 0.138 4.479 4.340 0.001 0.000 0.228 81 L C 1.342 178.308 176.870 0.160 0.000 1.133 81 L CA 0.309 55.204 54.840 0.091 0.000 0.880 81 L CB -0.021 42.107 42.059 0.114 0.000 1.033 81 L HN 0.215 nan 8.230 nan 0.000 0.450 82 G N -1.625 107.247 108.800 0.121 0.000 2.201 82 G HA2 -0.249 3.711 3.960 0.001 0.000 0.212 82 G HA3 -0.249 3.711 3.960 0.001 0.000 0.212 82 G C 0.294 175.337 174.900 0.238 0.000 0.994 82 G CA -0.460 44.750 45.100 0.184 0.000 0.644 82 G HN 0.331 nan 8.290 nan 0.000 0.508 83 H N 1.549 120.650 119.070 0.052 0.000 2.848 83 H HA 0.357 4.914 4.556 0.001 0.000 0.317 83 H C 1.791 177.190 175.328 0.118 0.000 1.046 83 H CA 0.221 56.229 56.048 -0.068 0.000 1.470 83 H CB 0.596 30.183 29.762 -0.293 0.000 1.483 83 H HN 0.370 nan 8.280 nan 0.000 0.548 84 R N 3.360 124.029 120.500 0.281 0.000 2.148 84 R HA -0.068 4.273 4.340 0.001 0.000 0.223 84 R C 0.489 176.823 176.300 0.056 0.000 1.088 84 R CA 0.911 57.106 56.100 0.157 0.000 0.985 84 R CB 0.268 30.543 30.300 -0.041 0.000 0.880 84 R HN 0.353 nan 8.270 nan 0.000 0.451 85 F N 0.422 120.636 119.950 0.440 0.000 2.925 85 F HA 0.130 4.657 4.527 0.000 0.000 0.302 85 F C 0.917 176.635 175.800 -0.135 0.000 1.189 85 F CA -1.254 56.801 58.000 0.090 0.000 1.346 85 F CB -0.300 38.754 39.000 0.090 0.000 0.954 85 F HN 0.018 nan 8.300 nan 0.000 0.506 86 Y N -0.275 120.026 120.300 0.002 0.000 2.139 86 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 86 Y C 2.421 178.254 175.900 -0.112 0.000 1.179 86 Y CA 1.533 59.570 58.100 -0.104 0.000 1.161 86 Y CB -1.043 37.392 38.460 -0.042 0.000 0.970 86 Y HN 0.158 nan 8.280 nan 0.000 0.511 87 R N 0.913 121.011 120.500 -0.670 0.000 2.070 87 R HA -0.144 4.196 4.340 0.001 0.000 0.232 87 R C 2.264 178.362 176.300 -0.336 0.000 1.138 87 R CA 1.994 57.813 56.100 -0.469 0.000 0.936 87 R CB -0.197 29.762 30.300 -0.569 0.000 0.839 87 R HN 0.399 nan 8.270 nan 0.000 0.429 88 K N -0.334 119.855 120.400 -0.351 0.000 2.026 88 K HA -0.110 4.211 4.320 0.001 0.000 0.208 88 K C 2.231 178.370 176.600 -0.768 0.000 1.048 88 K CA 1.297 57.257 56.287 -0.544 0.000 0.929 88 K CB -0.066 32.194 32.500 -0.401 0.000 0.713 88 K HN 0.104 nan 8.250 nan 0.000 0.439 89 R N 0.467 120.711 120.500 -0.426 0.000 2.096 89 R HA -0.059 4.282 4.340 0.001 0.000 0.235 89 R C 2.234 178.429 176.300 -0.175 0.000 1.127 89 R CA 1.388 57.325 56.100 -0.273 0.000 0.968 89 R CB -0.945 29.159 30.300 -0.328 0.000 0.861 89 R HN 0.242 nan 8.270 nan 0.000 0.440 90 A N 1.260 123.987 122.820 -0.155 0.000 1.933 90 A HA -0.203 4.117 4.320 0.001 0.000 0.218 90 A C 2.172 179.727 177.584 -0.048 0.000 1.175 90 A CA 1.635 53.644 52.037 -0.046 0.000 0.628 90 A CB -0.372 18.617 19.000 -0.018 0.000 0.814 90 A HN 0.485 nan 8.150 nan 0.000 0.444 91 E N -1.361 118.748 120.200 -0.152 0.000 2.047 91 E HA -0.212 4.138 4.350 0.001 0.000 0.191 91 E C 1.785 178.389 176.600 0.007 0.000 0.987 91 E CA 1.265 57.600 56.400 -0.109 0.000 0.799 91 E CB -0.328 29.252 29.700 -0.201 0.000 0.752 91 E HN 0.626 nan 8.360 nan 0.000 0.449 92 Y N 1.039 121.319 120.300 -0.034 0.000 2.128 92 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 92 Y C 2.328 178.218 175.900 -0.017 0.000 1.154 92 Y CA 0.991 59.065 58.100 -0.043 0.000 1.149 92 Y CB -0.713 37.694 38.460 -0.089 0.000 0.976 92 Y HN 0.129 nan 8.280 nan 0.000 0.505 93 I N -1.038 119.619 120.570 0.146 0.000 2.163 93 I HA -0.292 3.878 4.170 0.001 0.000 0.243 93 I C 2.237 178.489 176.117 0.225 0.000 1.085 93 I CA 1.280 62.655 61.300 0.125 0.000 1.347 93 I CB -0.675 37.385 38.000 0.099 0.000 1.044 93 I HN 0.008 nan 8.210 nan 0.000 0.408 94 V N 1.100 121.111 119.914 0.162 0.000 2.332 94 V HA -0.282 3.838 4.120 0.001 0.000 0.248 94 V C 2.387 178.548 176.094 0.111 0.000 1.055 94 V CA 1.747 64.127 62.300 0.134 0.000 1.038 94 V CB -0.571 31.298 31.823 0.077 0.000 0.651 94 V HN 0.376 nan 8.190 nan 0.000 0.450 95 L N 0.226 121.514 121.223 0.107 0.000 2.083 95 L HA -0.134 4.206 4.340 0.001 0.000 0.209 95 L C 2.622 179.549 176.870 0.095 0.000 1.083 95 L CA 1.457 56.344 54.840 0.078 0.000 0.752 95 L CB -0.756 41.361 42.059 0.097 0.000 0.899 95 L HN 0.366 nan 8.230 nan 0.000 0.433 96 A N -0.085 122.852 122.820 0.194 0.000 2.172 96 A HA -0.151 4.170 4.320 0.001 0.000 0.216 96 A C 2.261 180.045 177.584 0.333 0.000 1.154 96 A CA 0.897 53.126 52.037 0.321 0.000 0.701 96 A CB -0.478 18.716 19.000 0.322 0.000 0.789 96 A HN 0.338 nan 8.150 nan 0.000 0.465 97 R N -0.049 120.545 120.500 0.156 0.000 2.193 97 R HA -0.150 4.190 4.340 0.001 0.000 0.229 97 R C 2.102 178.300 176.300 -0.171 0.000 1.110 97 R CA 1.346 57.375 56.100 -0.118 0.000 0.988 97 R CB -0.292 29.953 30.300 -0.091 0.000 0.871 97 R HN 0.770 nan 8.270 nan 0.000 0.458 98 R N -0.436 119.939 120.500 -0.208 0.000 2.280 98 R HA -0.053 4.288 4.340 0.001 0.000 0.207 98 R C 0.210 176.263 176.300 -0.412 0.000 1.043 98 R CA 1.021 56.901 56.100 -0.366 0.000 1.006 98 R CB 0.049 30.033 30.300 -0.526 0.000 0.885 98 R HN 0.121 nan 8.270 nan 0.000 0.467 99 F N 1.910 121.895 119.950 0.060 0.000 2.791 99 F HA 0.300 4.827 4.527 0.001 0.000 0.308 99 F C 1.264 177.112 175.800 0.080 0.000 1.138 99 F CA -1.320 56.754 58.000 0.123 0.000 1.294 99 F CB 0.759 39.910 39.000 0.251 0.000 0.975 99 F HN -0.018 nan 8.300 nan 0.000 0.512 100 K N 0.427 120.821 120.400 -0.009 0.000 2.173 100 K HA -0.236 4.085 4.320 0.001 0.000 0.207 100 K C 0.628 177.239 176.600 0.019 0.000 1.046 100 K CA 1.940 58.073 56.287 -0.257 0.000 0.929 100 K CB -0.544 31.722 32.500 -0.390 0.000 0.720 100 K HN 0.270 nan 8.250 nan 0.000 0.453 101 N N 1.487 120.230 118.700 0.072 0.000 3.091 101 N HA -0.022 4.718 4.740 0.001 0.000 0.301 101 N C 0.699 176.283 175.510 0.124 0.000 1.325 101 N CA -0.107 52.985 53.050 0.069 0.000 1.143 101 N CB 0.486 38.986 38.487 0.021 0.000 1.450 101 N HN 0.171 nan 8.380 nan 0.000 0.542 102 I N 0.642 121.362 120.570 0.249 0.000 2.423 102 I HA -0.204 3.966 4.170 0.001 0.000 0.254 102 I C 2.207 178.461 176.117 0.229 0.000 1.151 102 I CA 1.295 62.794 61.300 0.331 0.000 1.421 102 I CB -0.086 38.208 38.000 0.490 0.000 1.079 102 I HN 0.319 nan 8.210 nan 0.000 0.431 103 K N 0.200 120.584 120.400 -0.026 0.000 2.025 103 K HA -0.185 4.135 4.320 0.001 0.000 0.207 103 K C 1.717 178.096 176.600 -0.368 0.000 1.049 103 K CA 1.794 57.700 56.287 -0.635 0.000 0.933 103 K CB -0.188 31.547 32.500 -1.275 0.000 0.714 103 K HN 0.290 nan 8.250 nan 0.000 0.438 104 D N 0.898 121.168 120.400 -0.218 0.000 2.144 104 D HA -0.163 4.478 4.640 0.001 0.000 0.199 104 D C 2.010 178.228 176.300 -0.136 0.000 0.984 104 D CA 1.176 55.082 54.000 -0.157 0.000 0.834 104 D CB -0.127 40.605 40.800 -0.113 0.000 0.955 104 D HN 0.329 nan 8.370 nan 0.000 0.465 105 I N 0.555 121.069 120.570 -0.094 0.000 2.163 105 I HA -0.221 3.950 4.170 0.001 0.000 0.240 105 I C 2.541 178.603 176.117 -0.092 0.000 1.081 105 I CA 0.625 61.826 61.300 -0.165 0.000 1.353 105 I CB -0.250 37.672 38.000 -0.129 0.000 1.054 105 I HN -0.135 nan 8.210 nan 0.000 0.407 106 V N 0.855 120.848 119.914 0.132 0.000 2.332 106 V HA -0.278 3.842 4.120 0.001 0.000 0.248 106 V C 2.245 178.488 176.094 0.248 0.000 1.055 106 V CA 1.934 64.430 62.300 0.325 0.000 1.038 106 V CB -0.679 31.435 31.823 0.485 0.000 0.651 106 V HN 0.454 nan 8.190 nan 0.000 0.450 107 E N 0.377 120.639 120.200 0.103 0.000 2.418 107 E HA -0.121 4.230 4.350 0.001 0.000 0.197 107 E C 2.257 178.859 176.600 0.003 0.000 1.026 107 E CA 1.136 57.593 56.400 0.096 0.000 0.862 107 E CB -0.143 29.571 29.700 0.023 0.000 0.799 107 E HN 0.772 nan 8.360 nan 0.000 0.518 108 S N 0.394 116.012 115.700 -0.137 0.000 2.428 108 S HA -0.074 4.397 4.470 0.001 0.000 0.230 108 S C 0.704 175.127 174.600 -0.296 0.000 1.014 108 S CA 0.094 58.132 58.200 -0.270 0.000 0.957 108 S CB -0.324 62.608 63.200 -0.446 0.000 0.784 108 S HN -0.013 nan 8.310 nan 0.000 0.499 109 F N 2.351 122.266 119.950 -0.057 0.000 2.444 109 F HA 0.388 4.915 4.527 0.001 0.000 0.331 109 F C 1.821 177.611 175.800 -0.016 0.000 1.167 109 F CA -0.602 57.369 58.000 -0.048 0.000 1.262 109 F CB 0.291 39.254 39.000 -0.061 0.000 1.196 109 F HN 0.022 nan 8.300 nan 0.000 0.583 110 E N 0.851 121.175 120.200 0.207 0.000 2.118 110 E HA -0.183 4.168 4.350 0.001 0.000 0.195 110 E C -0.277 176.390 176.600 0.112 0.000 0.992 110 E CA 1.662 58.135 56.400 0.121 0.000 0.804 110 E CB -0.022 29.739 29.700 0.102 0.000 0.741 110 E HN 0.741 nan 8.360 nan 0.000 0.458 111 N N -3.125 115.641 118.700 0.111 0.000 3.179 111 N HA 0.008 4.749 4.740 0.001 0.000 0.250 111 N C 0.036 175.521 175.510 -0.043 0.000 1.507 111 N CA -0.150 52.935 53.050 0.058 0.000 0.883 111 N CB 0.212 38.730 38.487 0.051 0.000 1.435 111 N HN -0.084 nan 8.380 nan 0.000 0.532 112 E N -0.462 119.649 120.200 -0.148 0.000 2.204 112 E HA -0.140 4.210 4.350 0.001 0.000 0.194 112 E C 0.677 177.162 176.600 -0.192 0.000 0.989 112 E CA 0.928 57.123 56.400 -0.341 0.000 0.824 112 E CB -0.109 29.341 29.700 -0.417 0.000 0.756 112 E HN 0.364 nan 8.360 nan 0.000 0.477 113 K N 1.004 121.350 120.400 -0.091 0.000 2.057 113 K HA -0.035 4.286 4.320 0.001 0.000 0.206 113 K C 2.048 178.590 176.600 -0.096 0.000 1.050 113 K CA 0.864 57.120 56.287 -0.052 0.000 0.935 113 K CB -0.674 31.825 32.500 -0.002 0.000 0.715 113 K HN 0.102 nan 8.250 nan 0.000 0.439 114 V N 0.270 120.112 119.914 -0.121 0.000 2.591 114 V HA -0.084 4.036 4.120 0.001 0.000 0.249 114 V C 1.834 177.621 176.094 -0.512 0.000 1.053 114 V CA 1.694 63.871 62.300 -0.204 0.000 1.068 114 V CB -0.241 31.531 31.823 -0.084 0.000 0.689 114 V HN 0.306 nan 8.190 nan 0.000 0.462 115 A N 0.165 122.693 122.820 -0.487 0.000 1.930 115 A HA -0.219 4.102 4.320 0.001 0.000 0.217 115 A C 2.337 179.717 177.584 -0.340 0.000 1.175 115 A CA 1.853 53.529 52.037 -0.601 0.000 0.627 115 A CB -0.633 18.250 19.000 -0.195 0.000 0.815 115 A HN 0.572 nan 8.150 nan 0.000 0.443 116 R N 0.060 120.401 120.500 -0.264 0.000 2.091 116 R HA -0.186 4.154 4.340 0.001 0.000 0.238 116 R C 1.967 178.041 176.300 -0.376 0.000 1.136 116 R CA 1.894 57.834 56.100 -0.266 0.000 0.959 116 R CB -0.314 29.866 30.300 -0.201 0.000 0.856 116 R HN 0.681 nan 8.270 nan 0.000 0.437 117 E N -0.425 119.596 120.200 -0.299 0.000 2.085 117 E HA -0.242 4.108 4.350 0.001 0.000 0.194 117 E C 1.731 178.157 176.600 -0.291 0.000 0.994 117 E CA 1.601 57.846 56.400 -0.257 0.000 0.801 117 E CB -0.280 29.338 29.700 -0.137 0.000 0.743 117 E HN 0.419 nan 8.360 nan 0.000 0.453 118 F N 1.374 121.052 119.950 -0.454 0.000 2.146 118 F HA -0.153 4.375 4.527 0.001 0.000 0.298 118 F C 1.869 177.458 175.800 -0.352 0.000 1.096 118 F CA 1.110 58.877 58.000 -0.390 0.000 1.275 118 F CB -0.091 38.612 39.000 -0.494 0.000 1.008 118 F HN -0.105 nan 8.300 nan 0.000 0.480 119 L N -0.107 120.694 121.223 -0.702 0.000 2.017 119 L HA -0.227 4.113 4.340 0.001 0.000 0.208 119 L C 2.428 178.899 176.870 -0.665 0.000 1.073 119 L CA 1.260 55.651 54.840 -0.748 0.000 0.745 119 L CB -0.972 40.864 42.059 -0.372 0.000 0.894 119 L HN 0.081 nan 8.230 nan 0.000 0.432 120 V N -0.442 119.113 119.914 -0.598 0.000 2.261 120 V HA -0.240 3.881 4.120 0.001 0.000 0.246 120 V C 2.688 178.533 176.094 -0.416 0.000 1.047 120 V CA 1.596 63.565 62.300 -0.551 0.000 1.015 120 V CB -0.662 30.701 31.823 -0.768 0.000 0.642 120 V HN 0.409 nan 8.190 nan 0.000 0.446 121 R N 0.497 120.771 120.500 -0.377 0.000 2.115 121 R HA -0.049 4.291 4.340 0.001 0.000 0.230 121 R C 1.852 178.000 176.300 -0.253 0.000 1.111 121 R CA 1.185 57.135 56.100 -0.251 0.000 0.976 121 R CB -0.747 29.453 30.300 -0.167 0.000 0.870 121 R HN 0.609 nan 8.270 nan 0.000 0.445 122 N N -0.009 118.434 118.700 -0.429 0.000 2.414 122 N HA 0.119 4.859 4.740 0.001 0.000 0.177 122 N C 0.319 175.701 175.510 -0.213 0.000 1.062 122 N CA 0.212 53.071 53.050 -0.317 0.000 0.890 122 N CB 0.848 39.028 38.487 -0.512 0.000 1.070 122 N HN 0.099 nan 8.380 nan 0.000 0.454 123 I N 2.253 122.600 120.570 -0.373 0.000 2.307 123 I HA 0.172 4.343 4.170 0.001 0.000 0.289 123 I C -0.156 175.800 176.117 -0.268 0.000 1.021 123 I CA -0.543 60.617 61.300 -0.233 0.000 1.224 123 I CB 1.070 38.885 38.000 -0.309 0.000 1.376 123 I HN -0.298 nan 8.210 nan 0.000 0.470 124 K N 4.158 124.432 120.400 -0.210 0.000 2.401 124 K HA 0.330 4.650 4.320 0.001 0.000 0.278 124 K C 1.071 177.221 176.600 -0.749 0.000 1.018 124 K CA 0.881 56.955 56.287 -0.356 0.000 0.981 124 K CB 0.536 32.938 32.500 -0.162 0.000 0.933 124 K HN 0.920 nan 8.250 nan 0.000 0.477 125 G N 2.167 110.364 108.800 -1.005 0.000 2.176 125 G HA2 -0.185 3.775 3.960 0.001 0.000 0.232 125 G HA3 -0.185 3.775 3.960 0.001 0.000 0.232 125 G C -0.107 174.470 174.900 -0.538 0.000 0.986 125 G CA -0.494 43.904 45.100 -1.171 0.000 0.643 125 G HN 0.443 nan 8.290 nan 0.000 0.522 126 I N 2.048 122.353 120.570 -0.441 0.000 2.390 126 I HA 0.559 4.729 4.170 0.001 0.000 0.283 126 I C 1.002 176.923 176.117 -0.326 0.000 1.016 126 I CA -0.082 61.008 61.300 -0.350 0.000 1.151 126 I CB 0.624 38.401 38.000 -0.372 0.000 1.293 126 I HN 0.157 nan 8.210 nan 0.000 0.458 127 G N 4.018 112.662 108.800 -0.260 0.000 2.642 127 G HA2 0.311 4.271 3.960 0.001 0.000 0.291 127 G HA3 0.311 4.271 3.960 0.001 0.000 0.291 127 G C 0.324 175.039 174.900 -0.309 0.000 1.345 127 G CA -0.138 44.825 45.100 -0.228 0.000 1.043 127 G HN 0.468 nan 8.290 nan 0.000 0.528 128 Y N -0.256 119.843 120.300 -0.336 0.000 2.224 128 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 128 Y C 2.859 178.420 175.900 -0.564 0.000 1.146 128 Y CA 1.792 59.523 58.100 -0.615 0.000 1.182 128 Y CB 0.243 38.037 38.460 -1.109 0.000 0.983 128 Y HN 0.343 nan 8.280 nan 0.000 0.524 129 K N 1.008 121.344 120.400 -0.108 0.000 2.025 129 K HA -0.188 4.132 4.320 0.001 0.000 0.207 129 K C 1.589 178.234 176.600 0.074 0.000 1.049 129 K CA 1.848 58.217 56.287 0.136 0.000 0.933 129 K CB -0.086 32.536 32.500 0.204 0.000 0.714 129 K HN 0.282 nan 8.250 nan 0.000 0.438 130 E N 0.454 120.651 120.200 -0.006 0.000 2.106 130 E HA -0.078 4.272 4.350 0.001 0.000 0.192 130 E C 1.867 178.464 176.600 -0.005 0.000 0.984 130 E CA 1.355 57.756 56.400 0.002 0.000 0.806 130 E CB -0.267 29.372 29.700 -0.101 0.000 0.750 130 E HN 0.418 nan 8.360 nan 0.000 0.458 131 A N 0.382 123.136 122.820 -0.111 0.000 1.898 131 A HA -0.164 4.156 4.320 0.001 0.000 0.216 131 A C 2.305 179.899 177.584 0.016 0.000 1.181 131 A CA 1.731 53.709 52.037 -0.098 0.000 0.620 131 A CB -0.558 18.259 19.000 -0.304 0.000 0.819 131 A HN 0.198 nan 8.150 nan 0.000 0.442 132 S N -1.405 114.296 115.700 0.002 0.000 2.368 132 S HA -0.177 4.293 4.470 0.001 0.000 0.225 132 S C 1.861 176.537 174.600 0.128 0.000 1.030 132 S CA 1.214 59.459 58.200 0.076 0.000 0.999 132 S CB -0.623 62.675 63.200 0.163 0.000 0.844 132 S HN 0.814 nan 8.310 nan 0.000 0.459 133 H N -0.326 118.765 119.070 0.034 0.000 2.321 133 H HA -0.152 4.405 4.556 0.001 0.000 0.300 133 H C 2.151 177.456 175.328 -0.038 0.000 1.087 133 H CA 1.620 57.678 56.048 0.015 0.000 1.319 133 H CB -0.191 29.598 29.762 0.045 0.000 1.379 133 H HN 0.420 nan 8.280 nan 0.000 0.501 134 F N 1.405 121.283 119.950 -0.121 0.000 2.075 134 F HA -0.203 4.324 4.527 0.000 0.000 0.297 134 F C 2.159 177.821 175.800 -0.229 0.000 1.113 134 F CA 1.381 59.236 58.000 -0.242 0.000 1.218 134 F CB -0.716 38.171 39.000 -0.189 0.000 0.984 134 F HN 0.091 nan 8.300 nan 0.000 0.472 135 L N 0.001 121.036 121.223 -0.314 0.000 2.083 135 L HA -0.212 4.129 4.340 0.001 0.000 0.209 135 L C 2.803 179.551 176.870 -0.204 0.000 1.083 135 L CA 1.300 55.968 54.840 -0.286 0.000 0.752 135 L CB -0.780 41.221 42.059 -0.096 0.000 0.899 135 L HN 0.122 nan 8.230 nan 0.000 0.433 136 R N 0.862 121.244 120.500 -0.196 0.000 2.073 136 R HA -0.146 4.194 4.340 0.001 0.000 0.234 136 R C 1.797 177.715 176.300 -0.636 0.000 1.134 136 R CA 1.689 57.646 56.100 -0.240 0.000 0.952 136 R CB -0.589 29.631 30.300 -0.133 0.000 0.850 136 R HN 0.355 nan 8.270 nan 0.000 0.433 137 N N 0.391 118.596 118.700 -0.824 0.000 2.453 137 N HA -0.107 4.634 4.740 0.001 0.000 0.183 137 N C 1.231 176.060 175.510 -1.134 0.000 1.041 137 N CA 1.169 53.490 53.050 -1.215 0.000 0.900 137 N CB 0.101 38.066 38.487 -0.871 0.000 0.961 137 N HN 0.277 nan 8.380 nan 0.000 0.443 138 V N -4.738 114.520 119.914 -1.095 0.000 3.271 138 V HA 0.633 4.753 4.120 0.001 0.000 0.327 138 V C 1.106 176.784 176.094 -0.693 0.000 1.389 138 V CA 0.251 61.785 62.300 -1.277 0.000 1.156 138 V CB 0.083 30.753 31.823 -1.923 0.000 1.103 138 V HN 0.179 nan 8.190 nan 0.000 0.453 139 G N -0.623 107.918 108.800 -0.432 0.000 2.192 139 G HA2 -0.217 3.743 3.960 0.001 0.000 0.193 139 G HA3 -0.217 3.743 3.960 0.001 0.000 0.193 139 G C -0.331 174.330 174.900 -0.398 0.000 0.999 139 G CA -0.056 44.856 45.100 -0.313 0.000 0.659 139 G HN 0.544 nan 8.290 nan 0.000 0.503 140 Y N 1.312 121.552 120.300 -0.100 0.000 2.310 140 Y HA 0.520 5.071 4.550 0.000 0.000 0.326 140 Y C 1.041 176.939 175.900 -0.003 0.000 1.151 140 Y CA -0.377 57.705 58.100 -0.031 0.000 1.195 140 Y CB 1.150 39.584 38.460 -0.043 0.000 1.210 140 Y HN 0.013 nan 8.280 nan 0.000 0.483 141 D N 0.484 120.982 120.400 0.163 0.000 2.407 141 D HA -0.032 4.609 4.640 0.001 0.000 0.208 141 D C 0.159 176.529 176.300 0.117 0.000 1.083 141 D CA 0.618 54.691 54.000 0.123 0.000 0.844 141 D CB 0.380 41.239 40.800 0.098 0.000 0.967 141 D HN 0.590 nan 8.370 nan 0.000 0.506 142 D N 0.936 121.413 120.400 0.128 0.000 2.643 142 D HA 0.061 4.701 4.640 0.001 0.000 0.244 142 D C -0.575 175.784 176.300 0.099 0.000 1.257 142 D CA -0.228 53.833 54.000 0.101 0.000 0.831 142 D CB 0.400 41.255 40.800 0.092 0.000 1.043 142 D HN -0.120 nan 8.370 nan 0.000 0.488 143 V N -1.592 118.388 119.914 0.109 0.000 2.588 143 V HA 0.922 5.042 4.120 0.001 0.000 0.304 143 V C 0.046 176.224 176.094 0.140 0.000 1.042 143 V CA -1.357 61.018 62.300 0.126 0.000 0.877 143 V CB 1.228 33.117 31.823 0.110 0.000 0.996 143 V HN 0.067 nan 8.190 nan 0.000 0.425 144 A N 5.088 128.007 122.820 0.165 0.000 2.316 144 A HA 0.853 5.173 4.320 0.001 0.000 0.284 144 A C -0.189 177.521 177.584 0.209 0.000 1.115 144 A CA -0.668 51.447 52.037 0.130 0.000 0.812 144 A CB 0.439 19.459 19.000 0.033 0.000 1.064 144 A HN 0.958 nan 8.150 nan 0.000 0.489 145 I N 2.997 123.659 120.570 0.153 0.000 2.347 145 I HA 0.210 4.381 4.170 0.001 0.000 0.283 145 I C -0.649 175.533 176.117 0.109 0.000 1.058 145 I CA 0.138 61.546 61.300 0.179 0.000 1.202 145 I CB 0.588 38.649 38.000 0.102 0.000 1.386 145 I HN 0.458 nan 8.210 nan 0.000 0.475 146 I N 6.099 126.727 120.570 0.097 0.000 2.256 146 I HA 0.106 4.276 4.170 0.001 0.000 0.294 146 I C 0.132 176.260 176.117 0.019 0.000 1.127 146 I CA -0.411 60.843 61.300 -0.076 0.000 1.247 146 I CB -0.212 37.517 38.000 -0.451 0.000 1.460 146 I HN 0.594 nan 8.210 nan 0.000 0.511 147 D N 4.276 124.687 120.400 0.019 0.000 2.432 147 D HA 0.234 4.874 4.640 0.001 0.000 0.258 147 D C 1.342 177.595 176.300 -0.077 0.000 1.146 147 D CA -0.940 53.071 54.000 0.019 0.000 1.015 147 D CB 0.731 41.607 40.800 0.128 0.000 1.107 147 D HN 0.451 nan 8.370 nan 0.000 0.529 148 R N -0.544 119.854 120.500 -0.170 0.000 2.189 148 R HA -0.139 4.201 4.340 0.001 0.000 0.223 148 R C 1.144 177.260 176.300 -0.307 0.000 1.092 148 R CA 0.956 56.905 56.100 -0.252 0.000 0.989 148 R CB -0.581 29.538 30.300 -0.301 0.000 0.876 148 R HN 0.504 nan 8.270 nan 0.000 0.457 149 H N 0.555 119.593 119.070 -0.054 0.000 2.372 149 H HA 0.002 4.558 4.556 0.001 0.000 0.301 149 H C 1.992 177.225 175.328 -0.158 0.000 1.065 149 H CA 1.162 57.136 56.048 -0.123 0.000 1.364 149 H CB -0.085 29.536 29.762 -0.235 0.000 1.406 149 H HN 0.183 nan 8.280 nan 0.000 0.521 150 I N 1.371 121.886 120.570 -0.093 0.000 2.394 150 I HA -0.168 4.002 4.170 0.001 0.000 0.251 150 I C 2.172 178.240 176.117 -0.081 0.000 1.136 150 I CA 0.869 62.095 61.300 -0.123 0.000 1.425 150 I CB -0.529 37.382 38.000 -0.148 0.000 1.079 150 I HN 0.058 nan 8.210 nan 0.000 0.425 151 L N -0.019 121.160 121.223 -0.073 0.000 2.046 151 L HA -0.205 4.135 4.340 0.001 0.000 0.208 151 L C 2.723 179.605 176.870 0.020 0.000 1.077 151 L CA 1.639 56.452 54.840 -0.045 0.000 0.747 151 L CB -0.673 41.344 42.059 -0.069 0.000 0.896 151 L HN 0.251 nan 8.230 nan 0.000 0.432 152 R N 0.484 120.996 120.500 0.019 0.000 2.075 152 R HA -0.164 4.176 4.340 0.001 0.000 0.232 152 R C 2.082 178.447 176.300 0.108 0.000 1.126 152 R CA 1.464 57.621 56.100 0.095 0.000 0.963 152 R CB -0.039 30.302 30.300 0.070 0.000 0.858 152 R HN 0.409 nan 8.270 nan 0.000 0.435 153 E N 0.514 120.736 120.200 0.038 0.000 2.072 153 E HA -0.192 4.158 4.350 0.001 0.000 0.191 153 E C 2.133 178.761 176.600 0.047 0.000 0.985 153 E CA 1.288 57.699 56.400 0.017 0.000 0.801 153 E CB -0.112 29.571 29.700 -0.027 0.000 0.750 153 E HN 0.358 nan 8.360 nan 0.000 0.452 154 L N 0.249 121.497 121.223 0.040 0.000 2.046 154 L HA -0.211 4.129 4.340 0.001 0.000 0.208 154 L C 2.635 179.630 176.870 0.208 0.000 1.077 154 L CA 1.280 56.182 54.840 0.104 0.000 0.747 154 L CB -0.477 41.593 42.059 0.018 0.000 0.896 154 L HN 0.207 nan 8.230 nan 0.000 0.432 155 Y N 1.000 121.322 120.300 0.036 0.000 2.163 155 Y HA -0.254 4.296 4.550 0.001 0.000 0.288 155 Y C 2.433 178.336 175.900 0.005 0.000 1.136 155 Y CA 1.737 59.847 58.100 0.017 0.000 1.147 155 Y CB -0.263 38.191 38.460 -0.009 0.000 0.987 155 Y HN 0.138 nan 8.280 nan 0.000 0.509 156 E N -0.110 119.948 120.200 -0.236 0.000 2.153 156 E HA -0.173 4.178 4.350 0.001 0.000 0.194 156 E C 1.082 177.513 176.600 -0.281 0.000 0.988 156 E CA 1.146 57.332 56.400 -0.357 0.000 0.811 156 E CB -0.097 29.515 29.700 -0.147 0.000 0.746 156 E HN 0.483 nan 8.360 nan 0.000 0.466 157 N N 1.055 119.674 118.700 -0.136 0.000 2.276 157 N HA 0.023 4.763 4.740 0.001 0.000 0.212 157 N C -0.624 174.775 175.510 -0.184 0.000 1.127 157 N CA 0.108 53.073 53.050 -0.142 0.000 0.834 157 N CB 0.461 38.960 38.487 0.021 0.000 1.014 157 N HN 0.138 nan 8.380 nan 0.000 0.491 158 N N 0.187 118.781 118.700 -0.176 0.000 2.747 158 N HA -0.219 4.521 4.740 0.001 0.000 0.249 158 N C -0.075 175.336 175.510 -0.165 0.000 1.107 158 N CA 0.620 53.560 53.050 -0.184 0.000 0.707 158 N CB -1.596 36.751 38.487 -0.233 0.000 1.054 158 N HN 0.472 nan 8.380 nan 0.000 0.555 159 Y N 0.248 120.529 120.300 -0.032 0.000 2.490 159 Y HA 0.297 4.847 4.550 0.000 0.000 0.285 159 Y C 1.637 177.536 175.900 -0.003 0.000 1.117 159 Y CA 0.394 58.486 58.100 -0.013 0.000 1.262 159 Y CB 0.494 38.951 38.460 -0.005 0.000 1.043 159 Y HN 0.332 nan 8.280 nan 0.000 0.553 160 I N -4.544 116.126 120.570 0.166 0.000 2.769 160 I HA 0.405 4.575 4.170 0.001 0.000 0.298 160 I C -0.059 176.147 176.117 0.148 0.000 1.128 160 I CA -0.876 60.498 61.300 0.123 0.000 1.031 160 I CB 2.324 40.388 38.000 0.108 0.000 1.235 160 I HN -0.308 nan 8.210 nan 0.000 0.423 161 D N 2.011 122.478 120.400 0.113 0.000 2.178 161 D HA 0.015 4.655 4.640 0.001 0.000 0.202 161 D C 0.126 176.561 176.300 0.224 0.000 0.974 161 D CA 1.635 55.715 54.000 0.133 0.000 0.841 161 D CB 0.469 41.309 40.800 0.066 0.000 0.953 161 D HN 0.562 nan 8.370 nan 0.000 0.478 162 E N -0.277 119.994 120.200 0.119 0.000 2.412 162 E HA 0.212 4.562 4.350 0.001 0.000 0.279 162 E C -0.473 176.003 176.600 -0.207 0.000 0.984 162 E CA -0.714 55.626 56.400 -0.099 0.000 0.788 162 E CB 2.025 31.666 29.700 -0.098 0.000 1.277 162 E HN -0.146 nan 8.360 nan 0.000 0.455 163 I N 4.465 124.753 120.570 -0.469 0.000 2.494 163 I HA 0.000 4.171 4.170 0.001 0.000 0.289 163 I C -0.713 175.298 176.117 -0.177 0.000 1.106 163 I CA -1.197 59.924 61.300 -0.299 0.000 1.369 163 I CB -0.273 37.514 38.000 -0.355 0.000 1.410 163 I HN 0.313 nan 8.210 nan 0.000 0.523 164 P HA -0.210 nan 4.420 nan 0.000 0.216 164 P C 0.814 178.075 177.300 -0.066 0.000 1.153 164 P CA 1.331 64.385 63.100 -0.076 0.000 0.858 164 P CB 0.484 32.150 31.700 -0.057 0.000 0.789 165 K N -1.948 118.412 120.400 -0.067 0.000 9.671 165 K HA -0.119 4.201 4.320 0.001 0.000 0.509 165 K C 0.794 177.376 176.600 -0.030 0.000 0.371 165 K CA 2.372 58.627 56.287 -0.052 0.000 1.956 165 K CB -2.772 29.697 32.500 -0.052 0.000 0.711 165 K HN 0.549 nan 8.250 nan 0.000 1.081 166 T N 0.672 115.212 114.554 -0.024 0.000 2.779 166 T HA 0.726 5.076 4.350 0.001 0.000 0.280 166 T C 0.246 174.946 174.700 0.000 0.000 0.987 166 T CA -0.852 61.243 62.100 -0.008 0.000 0.966 166 T CB 1.350 70.212 68.868 -0.010 0.000 0.933 166 T HN 0.185 nan 8.240 nan 0.000 0.442 167 L N 4.023 125.263 121.223 0.030 0.000 2.264 167 L HA 0.445 4.785 4.340 0.001 0.000 0.287 167 L C 0.970 177.858 176.870 0.030 0.000 1.039 167 L CA -0.799 54.071 54.840 0.051 0.000 0.829 167 L CB 1.195 43.348 42.059 0.157 0.000 1.211 167 L HN 0.938 nan 8.230 nan 0.000 0.427 168 S N 2.630 118.321 115.700 -0.015 0.000 2.614 168 S HA 0.251 4.721 4.470 0.001 0.000 0.265 168 S C 1.179 175.688 174.600 -0.151 0.000 1.303 168 S CA -0.621 57.547 58.200 -0.053 0.000 1.000 168 S CB 1.500 64.672 63.200 -0.046 0.000 0.935 168 S HN 0.751 nan 8.310 nan 0.000 0.551 169 R N 1.059 121.404 120.500 -0.258 0.000 2.113 169 R HA -0.210 4.131 4.340 0.001 0.000 0.244 169 R C 2.488 178.599 176.300 -0.314 0.000 1.142 169 R CA 1.890 57.650 56.100 -0.566 0.000 0.953 169 R CB -0.462 29.618 30.300 -0.366 0.000 0.860 169 R HN 0.856 nan 8.270 nan 0.000 0.438 170 R N 0.430 120.834 120.500 -0.160 0.000 2.096 170 R HA -0.210 4.130 4.340 0.001 0.000 0.240 170 R C 2.117 178.373 176.300 -0.073 0.000 1.139 170 R CA 2.195 58.239 56.100 -0.094 0.000 0.952 170 R CB -0.186 30.078 30.300 -0.060 0.000 0.854 170 R HN 0.052 nan 8.270 nan 0.000 0.436 171 K N -0.433 119.927 120.400 -0.065 0.000 2.103 171 K HA -0.151 4.169 4.320 0.001 0.000 0.204 171 K C 1.825 178.393 176.600 -0.055 0.000 1.052 171 K CA 1.279 57.536 56.287 -0.050 0.000 0.945 171 K CB -0.546 31.930 32.500 -0.040 0.000 0.722 171 K HN 0.241 nan 8.250 nan 0.000 0.443 172 Y N 0.230 120.421 120.300 -0.181 0.000 2.145 172 Y HA -0.157 4.393 4.550 0.001 0.000 0.286 172 Y C 1.482 177.302 175.900 -0.133 0.000 1.145 172 Y CA 1.602 59.600 58.100 -0.170 0.000 1.148 172 Y CB -0.148 38.140 38.460 -0.287 0.000 0.981 172 Y HN -0.018 nan 8.280 nan 0.000 0.507 173 L N 0.514 121.767 121.223 0.049 0.000 2.131 173 L HA -0.185 4.155 4.340 0.001 0.000 0.210 173 L C 2.429 179.289 176.870 -0.017 0.000 1.092 173 L CA 1.972 56.831 54.840 0.032 0.000 0.759 173 L CB -0.988 41.067 42.059 -0.007 0.000 0.903 173 L HN 0.334 nan 8.230 nan 0.000 0.435 174 E N 0.164 120.339 120.200 -0.041 0.000 2.047 174 E HA -0.200 4.150 4.350 0.001 0.000 0.191 174 E C 2.309 178.875 176.600 -0.058 0.000 0.987 174 E CA 1.200 57.576 56.400 -0.040 0.000 0.799 174 E CB -0.074 29.603 29.700 -0.038 0.000 0.752 174 E HN 0.481 nan 8.360 nan 0.000 0.449 175 I N 0.993 121.500 120.570 -0.106 0.000 2.439 175 I HA -0.193 3.977 4.170 0.001 0.000 0.251 175 I C 2.585 178.615 176.117 -0.146 0.000 1.139 175 I CA 1.038 62.258 61.300 -0.133 0.000 1.438 175 I CB -0.290 37.592 38.000 -0.198 0.000 1.085 175 I HN 0.276 nan 8.210 nan 0.000 0.427 176 E N 1.390 121.493 120.200 -0.162 0.000 2.110 176 E HA -0.248 4.102 4.350 0.001 0.000 0.193 176 E C 1.917 178.495 176.600 -0.038 0.000 0.988 176 E CA 1.206 57.547 56.400 -0.098 0.000 0.804 176 E CB 0.035 29.729 29.700 -0.010 0.000 0.745 176 E HN 0.415 nan 8.360 nan 0.000 0.458 177 N N 0.414 119.099 118.700 -0.025 0.000 2.244 177 N HA -0.117 4.624 4.740 0.001 0.000 0.183 177 N C 1.931 177.437 175.510 -0.007 0.000 1.016 177 N CA 1.017 54.064 53.050 -0.006 0.000 0.866 177 N CB -0.053 38.433 38.487 -0.001 0.000 0.980 177 N HN 0.319 nan 8.380 nan 0.000 0.430 178 I N 0.948 121.508 120.570 -0.017 0.000 2.202 178 I HA -0.224 3.946 4.170 0.001 0.000 0.242 178 I C 2.109 178.212 176.117 -0.023 0.000 1.091 178 I CA 0.762 62.061 61.300 -0.002 0.000 1.368 178 I CB -0.196 37.809 38.000 0.007 0.000 1.058 178 I HN 0.042 nan 8.210 nan 0.000 0.410 179 L N 0.295 121.485 121.223 -0.056 0.000 2.083 179 L HA -0.210 4.131 4.340 0.001 0.000 0.209 179 L C 2.761 179.618 176.870 -0.023 0.000 1.083 179 L CA 1.255 56.058 54.840 -0.063 0.000 0.752 179 L CB -0.583 41.432 42.059 -0.074 0.000 0.899 179 L HN 0.233 nan 8.230 nan 0.000 0.433 180 R N 0.194 120.689 120.500 -0.007 0.000 2.096 180 R HA -0.173 4.168 4.340 0.001 0.000 0.235 180 R C 1.822 178.130 176.300 0.012 0.000 1.127 180 R CA 1.727 57.833 56.100 0.010 0.000 0.968 180 R CB -0.100 30.211 30.300 0.018 0.000 0.861 180 R HN 0.350 nan 8.270 nan 0.000 0.440 181 D N 0.474 120.883 120.400 0.016 0.000 2.117 181 D HA -0.144 4.496 4.640 0.001 0.000 0.198 181 D C 1.974 178.298 176.300 0.040 0.000 0.982 181 D CA 1.234 55.250 54.000 0.027 0.000 0.828 181 D CB -0.128 40.692 40.800 0.033 0.000 0.967 181 D HN 0.327 nan 8.370 nan 0.000 0.464 182 I N 1.291 121.887 120.570 0.043 0.000 2.208 182 I HA -0.201 3.970 4.170 0.001 0.000 0.245 182 I C 2.601 178.722 176.117 0.007 0.000 1.097 182 I CA 1.390 62.723 61.300 0.055 0.000 1.363 182 I CB -0.497 37.515 38.000 0.020 0.000 1.051 182 I HN 0.017 nan 8.210 nan 0.000 0.413 183 G N 1.244 110.040 108.800 -0.007 0.000 2.446 183 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 183 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 183 G C 1.434 176.322 174.900 -0.021 0.000 1.168 183 G CA 1.100 46.187 45.100 -0.021 0.000 0.771 183 G HN 0.630 nan 8.290 nan 0.000 0.551 184 E N 0.354 120.552 120.200 -0.003 0.000 2.150 184 E HA -0.098 4.253 4.350 0.001 0.000 0.193 184 E C 2.101 178.698 176.600 -0.006 0.000 0.985 184 E CA 1.096 57.495 56.400 -0.002 0.000 0.814 184 E CB -0.363 29.342 29.700 0.008 0.000 0.752 184 E HN 0.608 nan 8.360 nan 0.000 0.466 185 E N 1.296 121.498 120.200 0.004 0.000 2.265 185 E HA -0.138 4.212 4.350 0.001 0.000 0.196 185 E C 1.663 178.247 176.600 -0.027 0.000 0.996 185 E CA 1.475 57.879 56.400 0.008 0.000 0.832 185 E CB 0.281 30.012 29.700 0.051 0.000 0.756 185 E HN 0.355 nan 8.360 nan 0.000 0.491 186 V N -2.075 117.808 119.914 -0.053 0.000 3.276 186 V HA 0.249 4.369 4.120 0.001 0.000 0.319 186 V C 0.205 176.241 176.094 -0.096 0.000 1.427 186 V CA 0.175 62.420 62.300 -0.091 0.000 1.102 186 V CB -0.274 31.463 31.823 -0.143 0.000 1.020 186 V HN 0.269 nan 8.190 nan 0.000 0.456 187 N N 0.502 119.165 118.700 -0.061 0.000 2.738 187 N HA -0.195 4.545 4.740 0.001 0.000 0.249 187 N C -0.733 174.740 175.510 -0.061 0.000 1.047 187 N CA 0.959 53.980 53.050 -0.048 0.000 0.707 187 N CB -1.551 36.911 38.487 -0.042 0.000 0.937 187 N HN 0.776 nan 8.380 nan 0.000 0.545 188 L N -0.106 121.077 121.223 -0.066 0.000 2.370 188 L HA 0.475 4.815 4.340 0.001 0.000 0.266 188 L C 0.629 177.495 176.870 -0.006 0.000 1.002 188 L CA -1.048 53.757 54.840 -0.059 0.000 0.818 188 L CB 1.821 43.796 42.059 -0.140 0.000 1.325 188 L HN 0.031 nan 8.230 nan 0.000 0.418 189 K N 1.274 121.692 120.400 0.030 0.000 2.138 189 K HA 0.288 4.609 4.320 0.001 0.000 0.251 189 K C 0.902 177.542 176.600 0.068 0.000 1.015 189 K CA -0.530 55.788 56.287 0.052 0.000 0.917 189 K CB 1.077 33.620 32.500 0.071 0.000 1.021 189 K HN 0.488 nan 8.250 nan 0.000 0.485 190 L N 1.038 122.304 121.223 0.073 0.000 2.131 190 L HA -0.247 4.093 4.340 0.001 0.000 0.210 190 L C 2.510 179.448 176.870 0.115 0.000 1.092 190 L CA 1.475 56.364 54.840 0.081 0.000 0.759 190 L CB -0.517 41.588 42.059 0.078 0.000 0.903 190 L HN 0.799 nan 8.230 nan 0.000 0.435 191 S N -0.411 115.365 115.700 0.127 0.000 2.370 191 S HA -0.233 4.237 4.470 0.001 0.000 0.226 191 S C 1.709 176.436 174.600 0.212 0.000 1.033 191 S CA 1.382 59.678 58.200 0.160 0.000 1.011 191 S CB -0.399 62.897 63.200 0.161 0.000 0.852 191 S HN 0.504 nan 8.310 nan 0.000 0.457 192 E N 0.994 121.313 120.200 0.199 0.000 2.072 192 E HA 0.019 4.369 4.350 0.001 0.000 0.190 192 E C 2.084 178.885 176.600 0.335 0.000 0.982 192 E CA 0.901 57.458 56.400 0.262 0.000 0.803 192 E CB -0.341 29.492 29.700 0.222 0.000 0.755 192 E HN 0.379 nan 8.360 nan 0.000 0.453 193 L N 1.849 123.194 121.223 0.203 0.000 2.042 193 L HA -0.240 4.100 4.340 0.001 0.000 0.210 193 L C 1.897 178.900 176.870 0.221 0.000 1.076 193 L CA 2.148 57.088 54.840 0.165 0.000 0.749 193 L CB -0.416 41.680 42.059 0.060 0.000 0.893 193 L HN 0.067 nan 8.230 nan 0.000 0.432 194 D N -1.090 119.436 120.400 0.210 0.000 2.123 194 D HA -0.244 4.396 4.640 0.001 0.000 0.196 194 D C 2.136 178.647 176.300 0.351 0.000 0.992 194 D CA 1.741 55.886 54.000 0.242 0.000 0.833 194 D CB -0.118 40.829 40.800 0.246 0.000 0.954 194 D HN 0.452 nan 8.370 nan 0.000 0.455 195 L N -0.848 120.575 121.223 0.335 0.000 2.109 195 L HA -0.113 4.227 4.340 0.001 0.000 0.207 195 L C 2.066 179.083 176.870 0.245 0.000 1.086 195 L CA 0.623 55.639 54.840 0.295 0.000 0.760 195 L CB -0.506 41.658 42.059 0.176 0.000 0.910 195 L HN 0.185 nan 8.230 nan 0.000 0.437 196 Y N -0.184 120.216 120.300 0.167 0.000 2.200 196 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 196 Y C 2.523 178.524 175.900 0.167 0.000 1.137 196 Y CA 1.057 59.244 58.100 0.146 0.000 1.163 196 Y CB -0.093 38.410 38.460 0.072 0.000 0.988 196 Y HN 0.026 nan 8.280 nan 0.000 0.518 197 I N -1.730 118.997 120.570 0.260 0.000 2.179 197 I HA -0.338 3.833 4.170 0.001 0.000 0.242 197 I C 2.031 178.175 176.117 0.046 0.000 1.088 197 I CA 1.414 62.766 61.300 0.086 0.000 1.357 197 I CB -1.530 36.447 38.000 -0.039 0.000 1.051 197 I HN 0.362 nan 8.210 nan 0.000 0.409 198 W N 0.071 121.431 121.300 0.101 0.000 2.363 198 W HA -0.262 4.399 4.660 0.000 0.000 0.296 198 W C 2.801 179.351 176.519 0.051 0.000 1.212 198 W CA 1.228 58.610 57.345 0.060 0.000 1.260 198 W CB -0.693 28.808 29.460 0.067 0.000 1.131 198 W HN 0.124 nan 8.180 nan 0.000 0.530 199 Y N 0.279 120.707 120.300 0.214 0.000 2.224 199 Y HA -0.237 4.313 4.550 0.001 0.000 0.289 199 Y C 2.095 178.039 175.900 0.074 0.000 1.146 199 Y CA 1.770 59.930 58.100 0.101 0.000 1.182 199 Y CB -0.552 37.907 38.460 -0.002 0.000 0.983 199 Y HN -0.162 nan 8.280 nan 0.000 0.524 200 L N -0.085 121.190 121.223 0.087 0.000 2.141 200 L HA -0.186 4.154 4.340 0.001 0.000 0.209 200 L C 2.693 179.510 176.870 -0.089 0.000 1.094 200 L CA 1.460 56.293 54.840 -0.011 0.000 0.763 200 L CB -0.390 41.709 42.059 0.067 0.000 0.908 200 L HN 0.174 nan 8.230 nan 0.000 0.437 201 R N -0.625 119.836 120.500 -0.064 0.000 2.140 201 R HA -0.079 4.262 4.340 0.001 0.000 0.213 201 R C 1.897 178.170 176.300 -0.045 0.000 1.059 201 R CA 1.665 57.719 56.100 -0.077 0.000 1.000 201 R CB 0.213 30.416 30.300 -0.162 0.000 0.910 201 R HN 0.426 nan 8.270 nan 0.000 0.455 202 T N -5.794 108.747 114.554 -0.023 0.000 2.969 202 T HA 0.232 4.583 4.350 0.001 0.000 0.258 202 T C 1.112 175.724 174.700 -0.147 0.000 0.962 202 T CA 0.467 62.552 62.100 -0.025 0.000 0.903 202 T CB 1.132 70.065 68.868 0.108 0.000 1.177 202 T HN 0.265 nan 8.240 nan 0.000 0.511 203 G N 1.836 110.406 108.800 -0.383 0.000 2.162 203 G HA2 -0.221 3.739 3.960 0.001 0.000 0.260 203 G HA3 -0.221 3.739 3.960 0.001 0.000 0.260 203 G C -0.117 174.685 174.900 -0.163 0.000 0.976 203 G CA 0.450 45.190 45.100 -0.599 0.000 0.655 203 G HN 0.727 nan 8.290 nan 0.000 0.533 204 K N -0.783 119.617 120.400 -0.001 0.000 2.350 204 K HA 0.726 5.047 4.320 0.001 0.000 0.241 204 K C -0.805 175.903 176.600 0.180 0.000 0.994 204 K CA -0.945 55.407 56.287 0.107 0.000 0.839 204 K CB 3.011 35.529 32.500 0.031 0.000 1.244 204 K HN 0.067 nan 8.250 nan 0.000 0.443 205 V N 3.710 123.691 119.914 0.112 0.000 2.340 205 V HA 0.244 4.364 4.120 0.001 0.000 0.277 205 V C -0.007 176.096 176.094 0.015 0.000 1.017 205 V CA -0.394 61.948 62.300 0.069 0.000 0.820 205 V CB 0.533 32.365 31.823 0.015 0.000 1.028 205 V HN 0.676 nan 8.190 nan 0.000 0.436 206 L N 3.388 124.610 121.223 -0.003 0.000 2.638 206 L HA 0.692 5.032 4.340 0.001 0.000 0.205 206 L C 0.310 177.223 176.870 0.072 0.000 1.696 206 L CA -0.689 54.148 54.840 -0.006 0.000 3.037 206 L CB 0.625 42.649 42.059 -0.059 0.000 2.844 206 L HN 0.646 nan 8.230 nan 0.000 0.836 207 K N 0.000 120.461 120.400 0.102 0.000 2.780 207 K HA 0.000 4.320 4.320 0.001 0.000 0.191 207 K CA 0.000 56.441 56.287 0.256 0.000 0.838 207 K CB 0.000 32.644 32.500 0.241 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543