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 1e5s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSHILGKIE LDQTRLAPDL AYLAAVPTVE XXXXEFSNGF WKHVPLWNAX DATA SEQUENCE XXXXXXXXXX XXXXXXXPTA HVEHVPYLKE IVTTVFDGTH LQMARSRNLK DATA SEQUENCE NAIVIPHRDF VXXXXXXXXY FRTFMVLEDS PLAFHSNEDT VIHMRPGEIW DATA SEQUENCE FLDAATVHSA VNFSEISRQS LCVDFXXXXX XXXXXXXXXX XXYAPGSTPD DATA SEQUENCE LPERRPFTAE HRRRILSLGQ VIERENFRDI LFLLSKVHYK YDVHPSETYD DATA SEQUENCE WLIEISKQAG DEKMVVKAEQ IRDFAVEARA LSERFSLTSW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 R N 0.537 121.085 120.500 0.079 0.000 2.297 2 R HA 0.380 4.720 4.340 0.000 0.000 0.197 2 R C -0.262 176.141 176.300 0.172 0.000 0.943 2 R CA 0.476 56.676 56.100 0.167 0.000 1.038 2 R CB 0.273 30.659 30.300 0.145 0.000 0.957 2 R HN 0.725 nan 8.270 nan 0.000 0.484 3 S N 0.395 116.090 115.700 -0.008 0.000 2.672 3 S HA 0.404 4.874 4.470 0.000 0.000 0.276 3 S C -0.601 174.057 174.600 0.098 0.000 1.207 3 S CA -0.661 57.429 58.200 -0.183 0.000 1.002 3 S CB 1.057 64.092 63.200 -0.275 0.000 0.998 3 S HN 0.435 nan 8.310 nan 0.000 0.542 4 H N -1.415 117.853 119.070 0.330 0.000 2.935 4 H HA 0.339 4.895 4.556 0.000 0.000 0.297 4 H C -1.443 173.617 175.328 -0.446 0.000 1.423 4 H CA -0.976 55.111 56.048 0.066 0.000 1.161 4 H CB -0.099 29.684 29.762 0.035 0.000 1.841 4 H HN 0.431 nan 8.280 nan 0.000 0.506 5 I N 1.530 121.569 120.570 -0.884 0.000 2.754 5 I HA -0.050 4.120 4.170 0.000 0.000 0.285 5 I C 1.107 177.003 176.117 -0.369 0.000 1.166 5 I CA -0.158 60.508 61.300 -1.057 0.000 1.417 5 I CB 0.747 38.200 38.000 -0.912 0.000 1.382 5 I HN 0.439 nan 8.210 nan 0.000 0.588 6 L N 4.216 125.252 121.223 -0.313 0.000 2.808 6 L HA 0.345 4.686 4.340 0.000 0.000 0.246 6 L C 0.483 177.201 176.870 -0.252 0.000 1.153 6 L CA -0.044 54.675 54.840 -0.203 0.000 0.956 6 L CB 0.251 42.314 42.059 0.007 0.000 1.270 6 L HN 0.973 nan 8.230 nan 0.000 0.528 7 G N 1.774 110.435 108.800 -0.233 0.000 3.226 7 G HA2 -0.140 3.820 3.960 0.000 0.000 0.685 7 G HA3 -0.140 3.820 3.960 0.000 0.000 0.685 7 G C -0.550 174.298 174.900 -0.086 0.000 1.207 7 G CA -0.533 44.477 45.100 -0.150 0.000 0.877 7 G HN 0.209 nan 8.290 nan 0.000 0.585 8 K N 1.579 121.940 120.400 -0.064 0.000 2.140 8 K HA 0.837 5.157 4.320 0.000 0.000 0.237 8 K C 0.642 177.235 176.600 -0.011 0.000 1.045 8 K CA -0.193 56.080 56.287 -0.023 0.000 0.896 8 K CB 1.206 33.701 32.500 -0.008 0.000 1.122 8 K HN 1.713 nan 8.250 nan 0.000 0.503 9 I N -2.204 118.370 120.570 0.007 0.000 2.731 9 I HA 0.323 4.493 4.170 0.000 0.000 0.289 9 I C -1.794 174.345 176.117 0.037 0.000 1.399 9 I CA -0.948 60.359 61.300 0.011 0.000 1.048 9 I CB 2.261 40.254 38.000 -0.013 0.000 1.345 9 I HN 0.643 nan 8.210 nan 0.000 0.425 10 E N 5.650 125.879 120.200 0.048 0.000 2.227 10 E HA 0.561 4.911 4.350 0.000 0.000 0.282 10 E C -1.230 175.431 176.600 0.102 0.000 1.015 10 E CA -0.418 56.021 56.400 0.064 0.000 0.823 10 E CB 1.406 31.137 29.700 0.051 0.000 1.081 10 E HN 0.668 nan 8.360 nan 0.000 0.396 11 L N 3.256 124.553 121.223 0.123 0.000 2.380 11 L HA 0.207 4.547 4.340 0.000 0.000 0.273 11 L C 0.413 177.384 176.870 0.168 0.000 1.138 11 L CA -0.376 54.589 54.840 0.208 0.000 0.832 11 L CB 0.662 42.835 42.059 0.189 0.000 1.124 11 L HN 0.536 nan 8.230 nan 0.000 0.454 12 D N 3.142 123.649 120.400 0.179 0.000 2.470 12 D HA -0.021 4.619 4.640 0.000 0.000 0.226 12 D C 0.846 177.119 176.300 -0.045 0.000 1.196 12 D CA -0.099 53.867 54.000 -0.056 0.000 0.979 12 D CB 0.697 41.290 40.800 -0.344 0.000 1.059 12 D HN 0.368 nan 8.370 nan 0.000 0.515 13 Q N 1.646 121.461 119.800 0.026 0.000 2.631 13 Q HA -0.072 4.268 4.340 0.000 0.000 0.220 13 Q C 0.852 176.852 176.000 0.001 0.000 0.978 13 Q CA 0.657 56.484 55.803 0.040 0.000 0.961 13 Q CB 0.087 28.849 28.738 0.041 0.000 0.988 13 Q HN 0.427 nan 8.270 nan 0.000 0.567 14 T N -0.985 113.533 114.554 -0.060 0.000 3.026 14 T HA 0.092 4.442 4.350 0.000 0.000 0.245 14 T C 1.507 176.153 174.700 -0.090 0.000 1.004 14 T CA -0.127 61.937 62.100 -0.060 0.000 1.069 14 T CB 0.427 69.258 68.868 -0.062 0.000 1.005 14 T HN 0.280 nan 8.240 nan 0.000 0.472 15 R N 0.822 121.187 120.500 -0.224 0.000 2.236 15 R HA 0.190 4.530 4.340 0.000 0.000 0.208 15 R C 1.777 178.065 176.300 -0.021 0.000 1.036 15 R CA 0.545 56.500 56.100 -0.241 0.000 1.001 15 R CB -0.271 29.668 30.300 -0.602 0.000 0.896 15 R HN 0.228 nan 8.270 nan 0.000 0.464 16 L N 0.620 121.890 121.223 0.078 0.000 2.416 16 L HA 0.208 4.548 4.340 0.000 0.000 0.216 16 L C 2.194 179.157 176.870 0.155 0.000 1.098 16 L CA 0.818 55.830 54.840 0.287 0.000 0.840 16 L CB -0.129 42.145 42.059 0.358 0.000 0.981 16 L HN 0.063 nan 8.230 nan 0.000 0.462 17 A N 1.245 124.118 122.820 0.088 0.000 1.883 17 A HA -0.091 4.229 4.320 0.000 0.000 0.217 17 A C -0.029 177.601 177.584 0.077 0.000 1.186 17 A CA 1.903 53.981 52.037 0.068 0.000 0.624 17 A CB -2.062 16.962 19.000 0.039 0.000 0.822 17 A HN 0.468 nan 8.150 nan 0.000 0.444 18 P HA -0.161 nan 4.420 nan 0.000 0.215 18 P C 0.245 177.625 177.300 0.133 0.000 1.157 18 P CA 1.643 64.796 63.100 0.088 0.000 0.863 18 P CB -0.218 31.521 31.700 0.066 0.000 0.787 19 D N 0.449 120.940 120.400 0.151 0.000 2.106 19 D HA -0.141 4.500 4.640 0.000 0.000 0.191 19 D C 2.229 178.627 176.300 0.164 0.000 0.997 19 D CA 1.003 55.115 54.000 0.187 0.000 0.834 19 D CB -1.109 39.799 40.800 0.181 0.000 0.956 19 D HN 0.176 nan 8.370 nan 0.000 0.448 20 L N 0.421 121.714 121.223 0.118 0.000 2.081 20 L HA -0.211 4.130 4.340 0.000 0.000 0.212 20 L C 2.445 179.352 176.870 0.062 0.000 1.080 20 L CA 1.289 56.174 54.840 0.074 0.000 0.754 20 L CB -0.575 41.521 42.059 0.061 0.000 0.893 20 L HN 0.028 nan 8.230 nan 0.000 0.433 21 A N -1.016 121.855 122.820 0.085 0.000 1.969 21 A HA -0.244 4.076 4.320 0.000 0.000 0.218 21 A C 2.145 179.788 177.584 0.100 0.000 1.169 21 A CA 1.188 53.270 52.037 0.074 0.000 0.635 21 A CB -0.665 18.383 19.000 0.080 0.000 0.810 21 A HN 0.430 nan 8.150 nan 0.000 0.445 22 Y N 0.802 121.114 120.300 0.019 0.000 2.070 22 Y HA -0.171 4.379 4.550 0.000 0.000 0.279 22 Y C 1.988 177.869 175.900 -0.032 0.000 1.134 22 Y CA 1.745 59.852 58.100 0.012 0.000 1.113 22 Y CB -0.759 37.722 38.460 0.035 0.000 0.981 22 Y HN 0.203 nan 8.280 nan 0.000 0.487 23 L N -0.022 121.074 121.223 -0.210 0.000 2.151 23 L HA -0.319 4.021 4.340 0.000 0.000 0.215 23 L C 2.550 179.290 176.870 -0.216 0.000 1.084 23 L CA 1.429 56.101 54.840 -0.281 0.000 0.764 23 L CB -1.061 40.932 42.059 -0.111 0.000 0.891 23 L HN 0.391 nan 8.230 nan 0.000 0.435 24 A N -0.774 121.972 122.820 -0.124 0.000 2.072 24 A HA 0.208 4.528 4.320 0.000 0.000 0.216 24 A C 2.292 179.826 177.584 -0.083 0.000 1.156 24 A CA 1.190 53.185 52.037 -0.071 0.000 0.701 24 A CB -0.246 18.732 19.000 -0.037 0.000 0.816 24 A HN 0.381 nan 8.150 nan 0.000 0.458 25 A N -0.319 122.424 122.820 -0.129 0.000 2.229 25 A HA 0.441 4.761 4.320 0.000 0.000 0.211 25 A C 1.010 178.508 177.584 -0.143 0.000 1.193 25 A CA 0.550 52.529 52.037 -0.098 0.000 0.879 25 A CB -0.709 18.267 19.000 -0.041 0.000 0.911 25 A HN 0.825 nan 8.150 nan 0.000 0.492 26 V N -0.633 119.110 119.914 -0.284 0.000 2.872 26 V HA 0.324 4.444 4.120 0.000 0.000 0.307 26 V C -2.371 173.633 176.094 -0.151 0.000 1.072 26 V CA -1.800 60.344 62.300 -0.260 0.000 1.148 26 V CB 0.088 31.641 31.823 -0.451 0.000 0.954 26 V HN 0.296 nan 8.190 nan 0.000 0.490 27 P HA 0.371 nan 4.420 nan 0.000 0.277 27 P C 0.103 177.370 177.300 -0.055 0.000 1.240 27 P CA 0.215 63.279 63.100 -0.059 0.000 0.798 27 P CB 1.693 33.375 31.700 -0.029 0.000 0.979 28 T N -3.174 111.339 114.554 -0.068 0.000 3.367 28 T HA 0.101 4.451 4.350 0.000 0.000 0.273 28 T C 0.424 175.086 174.700 -0.064 0.000 0.879 28 T CA 0.146 62.215 62.100 -0.053 0.000 0.952 28 T CB -0.613 68.207 68.868 -0.081 0.000 1.236 28 T HN 0.238 nan 8.240 nan 0.000 0.532 29 V N 1.440 121.290 119.914 -0.107 0.000 3.792 29 V HA 0.261 4.381 4.120 0.000 0.000 0.539 29 V C 0.066 176.089 176.094 -0.119 0.000 0.683 29 V CA 1.228 63.456 62.300 -0.121 0.000 2.103 29 V CB -1.858 29.921 31.823 -0.073 0.000 2.498 29 V HN 1.331 nan 8.190 nan 0.000 0.520 36 F N 1.702 121.679 119.950 0.045 0.000 2.678 36 F HA 0.415 4.943 4.527 0.000 0.000 0.305 36 F C 0.745 176.572 175.800 0.045 0.000 1.090 36 F CA 0.450 58.551 58.000 0.168 0.000 1.272 36 F CB 0.712 39.766 39.000 0.090 0.000 1.060 36 F HN -0.000 nan 8.300 nan 0.000 0.576 37 S N 1.651 117.339 115.700 -0.020 0.000 2.610 37 S HA 0.585 5.055 4.470 0.000 0.000 0.273 37 S C -0.197 174.289 174.600 -0.191 0.000 1.274 37 S CA -0.586 57.451 58.200 -0.271 0.000 1.023 37 S CB 1.432 64.227 63.200 -0.675 0.000 0.962 37 S HN 0.364 nan 8.310 nan 0.000 0.523 38 N N 0.298 118.822 118.700 -0.293 0.000 2.972 38 N HA 0.589 5.329 4.740 0.000 0.000 0.262 38 N C 0.348 175.855 175.510 -0.005 0.000 1.478 38 N CA -0.277 52.658 53.050 -0.192 0.000 0.841 38 N CB 0.401 38.518 38.487 -0.617 0.000 1.512 38 N HN 1.286 nan 8.380 nan 0.000 0.548 39 G N -0.099 108.738 108.800 0.061 0.000 2.598 39 G HA2 -0.251 3.709 3.960 0.000 0.000 0.269 39 G HA3 -0.251 3.709 3.960 0.000 0.000 0.269 39 G C -0.952 174.125 174.900 0.295 0.000 1.289 39 G CA 0.197 45.382 45.100 0.142 0.000 0.926 39 G HN 0.798 nan 8.290 nan 0.000 0.567 40 F N 2.574 122.596 119.950 0.121 0.000 2.408 40 F HA 0.743 5.270 4.527 -0.000 0.000 0.344 40 F C 0.208 176.116 175.800 0.180 0.000 1.112 40 F CA -0.833 57.203 58.000 0.059 0.000 1.096 40 F CB 0.824 39.806 39.000 -0.031 0.000 1.129 40 F HN 0.764 nan 8.300 nan 0.000 0.486 41 W N 5.448 126.350 121.300 -0.664 0.000 3.217 41 W HA 0.609 5.270 4.660 0.000 0.000 0.323 41 W C -2.099 173.973 176.519 -0.745 0.000 1.216 41 W CA -1.417 55.623 57.345 -0.508 0.000 1.194 41 W CB 1.158 30.499 29.460 -0.199 0.000 1.397 41 W HN 0.712 nan 8.180 nan 0.000 0.537 42 K N 1.796 121.903 120.400 -0.489 0.000 2.557 42 K HA 0.400 4.720 4.320 0.000 0.000 0.261 42 K C -1.707 174.714 176.600 -0.298 0.000 0.932 42 K CA -0.401 55.642 56.287 -0.406 0.000 0.829 42 K CB 2.059 34.300 32.500 -0.431 0.000 1.358 42 K HN 0.712 nan 8.250 nan 0.000 0.430 43 H N 1.591 120.631 119.070 -0.051 0.000 2.637 43 H HA 0.437 4.993 4.556 0.000 0.000 0.363 43 H C -1.104 174.191 175.328 -0.055 0.000 1.131 43 H CA -1.161 54.886 56.048 -0.003 0.000 1.183 43 H CB 2.320 32.123 29.762 0.068 0.000 1.637 43 H HN 0.140 nan 8.280 nan 0.000 0.531 44 V N 4.680 124.617 119.914 0.038 0.000 2.376 44 V HA 0.187 4.307 4.120 0.000 0.000 0.287 44 V C -2.153 173.953 176.094 0.019 0.000 1.015 44 V CA -1.735 60.524 62.300 -0.068 0.000 0.834 44 V CB 1.752 33.433 31.823 -0.237 0.000 1.001 44 V HN 0.617 nan 8.190 nan 0.000 0.428 45 P HA 0.228 nan 4.420 nan 0.000 0.271 45 P C 0.078 177.448 177.300 0.116 0.000 1.220 45 P CA 0.129 63.297 63.100 0.115 0.000 0.768 45 P CB 1.821 33.590 31.700 0.115 0.000 0.848 46 L N 1.395 122.668 121.223 0.085 0.000 2.614 46 L HA 0.356 4.696 4.340 0.000 0.000 0.185 46 L C 0.688 177.450 176.870 -0.179 0.000 1.098 46 L CA 0.475 55.288 54.840 -0.045 0.000 0.852 46 L CB 0.073 42.153 42.059 0.035 0.000 1.213 46 L HN 0.372 nan 8.230 nan 0.000 0.491 47 W N 1.943 123.294 121.300 0.085 0.000 2.554 47 W HA 0.372 5.032 4.660 -0.000 0.000 0.324 47 W C -0.756 175.800 176.519 0.062 0.000 1.018 47 W CA -0.754 56.632 57.345 0.069 0.000 1.243 47 W CB 1.388 30.886 29.460 0.064 0.000 1.345 47 W HN 0.089 nan 8.180 nan 0.000 0.441 48 N N 1.377 120.226 118.700 0.249 0.000 2.472 48 N HA 0.743 5.483 4.740 0.000 0.000 0.289 48 N C -0.358 175.247 175.510 0.158 0.000 1.156 48 N CA -0.459 52.690 53.050 0.166 0.000 0.940 48 N CB 1.839 40.389 38.487 0.105 0.000 1.200 48 N HN 0.380 nan 8.380 nan 0.000 0.511 69 T N -2.770 111.586 114.554 -0.330 0.000 2.816 69 T HA 0.647 4.997 4.350 0.000 0.000 0.299 69 T C 1.020 175.600 174.700 -0.201 0.000 1.230 69 T CA -0.006 61.972 62.100 -0.203 0.000 1.007 69 T CB 1.405 70.179 68.868 -0.157 0.000 1.289 69 T HN 0.461 nan 8.240 nan 0.000 0.508 70 A N 0.407 123.087 122.820 -0.233 0.000 2.093 70 A HA -0.160 4.160 4.320 0.000 0.000 0.222 70 A C 1.972 179.421 177.584 -0.226 0.000 1.162 70 A CA 1.891 53.799 52.037 -0.215 0.000 0.655 70 A CB -1.278 17.559 19.000 -0.271 0.000 0.805 70 A HN 0.909 nan 8.150 nan 0.000 0.461 71 H N -0.954 118.041 119.070 -0.125 0.000 2.372 71 H HA -0.022 4.534 4.556 0.000 0.000 0.301 71 H C 2.354 177.641 175.328 -0.067 0.000 1.065 71 H CA 1.384 57.397 56.048 -0.058 0.000 1.364 71 H CB -0.884 28.890 29.762 0.020 0.000 1.406 71 H HN 0.270 nan 8.280 nan 0.000 0.521 72 V N 1.410 121.285 119.914 -0.065 0.000 2.277 72 V HA -0.287 3.833 4.120 0.000 0.000 0.255 72 V C 2.263 178.331 176.094 -0.044 0.000 1.074 72 V CA 2.313 64.489 62.300 -0.207 0.000 1.058 72 V CB -0.441 31.056 31.823 -0.543 0.000 0.656 72 V HN 0.294 nan 8.190 nan 0.000 0.449 73 E N -1.203 119.016 120.200 0.032 0.000 2.347 73 E HA -0.080 4.270 4.350 0.000 0.000 0.196 73 E C 1.894 178.522 176.600 0.045 0.000 1.008 73 E CA 0.605 57.037 56.400 0.053 0.000 0.852 73 E CB -0.243 29.476 29.700 0.032 0.000 0.783 73 E HN 0.774 nan 8.360 nan 0.000 0.505 74 H N -1.349 117.596 119.070 -0.208 0.000 2.539 74 H HA 0.132 4.688 4.556 0.000 0.000 0.269 74 H C 0.246 175.408 175.328 -0.278 0.000 0.980 74 H CA 0.368 56.175 56.048 -0.402 0.000 1.152 74 H CB 0.692 29.864 29.762 -0.983 0.000 1.407 74 H HN -0.007 nan 8.280 nan 0.000 0.564 75 V N -1.579 118.358 119.914 0.038 0.000 2.446 75 V HA 0.230 4.350 4.120 0.000 0.000 0.257 75 V C -2.410 173.749 176.094 0.108 0.000 1.036 75 V CA -1.861 60.501 62.300 0.104 0.000 1.196 75 V CB 1.070 32.981 31.823 0.148 0.000 1.446 75 V HN -0.081 nan 8.190 nan 0.000 0.558 76 P HA -0.248 nan 4.420 nan 0.000 0.217 76 P C 1.382 178.802 177.300 0.200 0.000 1.162 76 P CA 2.016 65.190 63.100 0.123 0.000 0.901 76 P CB 0.021 31.776 31.700 0.092 0.000 0.793 77 Y N 0.026 120.367 120.300 0.068 0.000 2.133 77 Y HA -0.123 4.428 4.550 0.000 0.000 0.287 77 Y C 2.227 178.189 175.900 0.102 0.000 1.134 77 Y CA 1.170 59.314 58.100 0.073 0.000 1.133 77 Y CB -1.249 37.246 38.460 0.058 0.000 0.987 77 Y HN -0.222 nan 8.280 nan 0.000 0.502 78 L N 0.472 121.675 121.223 -0.033 0.000 2.042 78 L HA -0.291 4.049 4.340 0.000 0.000 0.210 78 L C 2.661 179.574 176.870 0.072 0.000 1.076 78 L CA 2.111 56.900 54.840 -0.084 0.000 0.749 78 L CB -0.637 41.443 42.059 0.036 0.000 0.893 78 L HN 0.203 nan 8.230 nan 0.000 0.432 79 K N 0.456 120.955 120.400 0.164 0.000 2.103 79 K HA -0.280 4.040 4.320 0.000 0.000 0.207 79 K C 2.001 178.757 176.600 0.259 0.000 1.048 79 K CA 1.928 58.401 56.287 0.311 0.000 0.930 79 K CB -0.064 32.586 32.500 0.248 0.000 0.716 79 K HN 0.325 nan 8.250 nan 0.000 0.444 80 E N 0.604 120.899 120.200 0.159 0.000 2.077 80 E HA -0.196 4.155 4.350 0.000 0.000 0.193 80 E C 2.002 178.638 176.600 0.059 0.000 0.989 80 E CA 1.401 57.878 56.400 0.128 0.000 0.800 80 E CB -0.089 29.720 29.700 0.181 0.000 0.746 80 E HN 0.404 nan 8.360 nan 0.000 0.452 81 I N 0.821 121.376 120.570 -0.025 0.000 2.252 81 I HA -0.212 3.958 4.170 0.000 0.000 0.245 81 I C 2.685 178.798 176.117 -0.007 0.000 1.102 81 I CA 1.053 62.306 61.300 -0.078 0.000 1.385 81 I CB -0.328 37.552 38.000 -0.201 0.000 1.064 81 I HN 0.184 nan 8.210 nan 0.000 0.414 82 V N -0.865 119.117 119.914 0.113 0.000 2.719 82 V HA -0.160 3.960 4.120 0.000 0.000 0.252 82 V C 2.202 178.316 176.094 0.034 0.000 1.065 82 V CA 2.227 64.651 62.300 0.206 0.000 1.086 82 V CB -0.449 31.489 31.823 0.191 0.000 0.700 82 V HN 0.366 nan 8.190 nan 0.000 0.467 83 T N 1.165 115.712 114.554 -0.011 0.000 2.770 83 T HA -0.115 4.235 4.350 0.000 0.000 0.263 83 T C 1.864 176.544 174.700 -0.032 0.000 1.039 83 T CA 2.402 64.471 62.100 -0.051 0.000 1.142 83 T CB -0.395 68.498 68.868 0.041 0.000 0.868 83 T HN 0.841 nan 8.240 nan 0.000 0.435 84 T N -0.700 113.841 114.554 -0.022 0.000 3.023 84 T HA 0.136 4.486 4.350 0.000 0.000 0.249 84 T C 1.926 176.575 174.700 -0.085 0.000 1.050 84 T CA 0.173 62.251 62.100 -0.036 0.000 1.088 84 T CB -0.334 68.526 68.868 -0.013 0.000 0.946 84 T HN 0.173 nan 8.240 nan 0.000 0.480 85 V N 0.316 120.127 119.914 -0.171 0.000 2.951 85 V HA 0.313 4.434 4.120 0.000 0.000 0.255 85 V C 0.313 176.135 176.094 -0.453 0.000 1.088 85 V CA 0.494 62.588 62.300 -0.344 0.000 1.109 85 V CB -0.852 30.653 31.823 -0.529 0.000 0.724 85 V HN 0.365 nan 8.190 nan 0.000 0.471 86 F N 0.117 120.058 119.950 -0.016 0.000 2.522 86 F HA 0.566 5.093 4.527 0.000 0.000 0.324 86 F C -0.100 175.609 175.800 -0.151 0.000 1.077 86 F CA -2.179 55.788 58.000 -0.055 0.000 0.944 86 F CB 1.190 40.161 39.000 -0.049 0.000 1.175 86 F HN -0.164 nan 8.300 nan 0.000 0.468 87 D N 0.936 121.347 120.400 0.018 0.000 2.373 87 D HA 0.242 4.882 4.640 0.000 0.000 0.227 87 D C 1.016 177.158 176.300 -0.264 0.000 1.091 87 D CA -0.332 53.600 54.000 -0.113 0.000 0.840 87 D CB 1.504 42.251 40.800 -0.089 0.000 1.060 87 D HN 0.694 nan 8.370 nan 0.000 0.502 88 G N 2.742 111.406 108.800 -0.228 0.000 2.807 88 G HA2 -0.085 3.875 3.960 0.000 0.000 0.207 88 G HA3 -0.085 3.875 3.960 0.000 0.000 0.207 88 G C 1.102 175.871 174.900 -0.218 0.000 1.151 88 G CA 0.786 45.727 45.100 -0.267 0.000 0.800 88 G HN 0.684 nan 8.290 nan 0.000 0.523 89 T N -1.276 113.162 114.554 -0.194 0.000 3.928 89 T HA 0.408 4.758 4.350 0.000 0.000 0.247 89 T C 0.876 175.490 174.700 -0.142 0.000 0.955 89 T CA 1.348 63.366 62.100 -0.138 0.000 0.935 89 T CB -1.243 67.560 68.868 -0.109 0.000 1.180 89 T HN 1.493 nan 8.240 nan 0.000 0.660 90 H N -0.771 118.198 119.070 -0.168 0.000 4.125 90 H HA 0.244 4.800 4.556 0.000 0.000 0.527 90 H C -0.001 175.248 175.328 -0.130 0.000 1.632 90 H CA -0.264 55.718 56.048 -0.109 0.000 1.065 90 H CB -1.564 28.161 29.762 -0.063 0.000 2.830 90 H HN 0.399 nan 8.280 nan 0.000 0.478 91 L N 2.681 123.769 121.223 -0.225 0.000 2.462 91 L HA 0.259 4.599 4.340 0.000 0.000 0.283 91 L C 1.337 178.194 176.870 -0.023 0.000 1.166 91 L CA 0.709 55.427 54.840 -0.202 0.000 0.964 91 L CB 0.405 42.277 42.059 -0.311 0.000 1.294 91 L HN 0.711 nan 8.230 nan 0.000 0.449 92 Q N 4.147 124.004 119.800 0.095 0.000 2.079 92 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 92 Q C 0.383 176.447 176.000 0.108 0.000 0.974 92 Q CA 1.740 57.602 55.803 0.098 0.000 0.840 92 Q CB 0.217 29.029 28.738 0.124 0.000 0.898 92 Q HN 0.770 nan 8.270 nan 0.000 0.430 93 M N -4.587 115.092 119.600 0.131 0.000 3.122 93 M HA 0.639 5.119 4.480 0.000 0.000 0.267 93 M C -2.067 174.337 176.300 0.172 0.000 0.971 93 M CA -0.724 54.675 55.300 0.165 0.000 0.788 93 M CB 1.187 33.880 32.600 0.155 0.000 1.611 93 M HN -0.197 nan 8.290 nan 0.000 0.560 94 A N 1.307 124.268 122.820 0.236 0.000 2.547 94 A HA 0.982 5.302 4.320 0.000 0.000 0.297 94 A C -1.273 176.443 177.584 0.219 0.000 1.056 94 A CA -0.668 51.503 52.037 0.224 0.000 0.688 94 A CB 1.720 20.897 19.000 0.295 0.000 1.282 94 A HN 1.130 nan 8.150 nan 0.000 0.400 95 R N -0.212 120.377 120.500 0.149 0.000 2.781 95 R HA 0.825 5.165 4.340 0.000 0.000 0.269 95 R C -0.667 175.670 176.300 0.061 0.000 1.025 95 R CA -0.248 55.924 56.100 0.120 0.000 0.914 95 R CB 1.385 31.770 30.300 0.142 0.000 1.236 95 R HN 1.001 nan 8.270 nan 0.000 0.465 96 S N 0.630 116.351 115.700 0.034 0.000 2.475 96 S HA 0.527 4.997 4.470 0.000 0.000 0.298 96 S C -0.438 174.133 174.600 -0.049 0.000 1.119 96 S CA -0.915 57.266 58.200 -0.031 0.000 1.085 96 S CB 1.534 64.710 63.200 -0.041 0.000 1.028 96 S HN 0.683 nan 8.310 nan 0.000 0.489 97 R N 2.403 122.834 120.500 -0.115 0.000 2.502 97 R HA 0.409 4.749 4.340 0.000 0.000 0.300 97 R C -1.653 174.583 176.300 -0.107 0.000 0.984 97 R CA -0.460 55.527 56.100 -0.187 0.000 0.882 97 R CB 1.217 31.471 30.300 -0.076 0.000 1.180 97 R HN 0.784 nan 8.270 nan 0.000 0.444 98 N N 3.231 121.871 118.700 -0.100 0.000 2.362 98 N HA 0.571 5.311 4.740 0.000 0.000 0.299 98 N C -1.775 173.812 175.510 0.129 0.000 1.170 98 N CA -0.591 52.494 53.050 0.057 0.000 0.825 98 N CB 1.721 40.301 38.487 0.155 0.000 1.299 98 N HN 0.517 nan 8.380 nan 0.000 0.502 99 L N 1.189 122.534 121.223 0.202 0.000 2.614 99 L HA 0.476 4.816 4.340 0.000 0.000 0.264 99 L C -1.520 175.467 176.870 0.194 0.000 0.940 99 L CA -0.332 54.641 54.840 0.223 0.000 0.903 99 L CB 1.309 43.422 42.059 0.090 0.000 1.306 99 L HN 0.501 nan 8.230 nan 0.000 0.410 100 K N 3.566 124.135 120.400 0.281 0.000 2.378 100 K HA 0.512 4.832 4.320 0.000 0.000 0.252 100 K C -0.202 176.449 176.600 0.085 0.000 0.931 100 K CA -0.796 55.547 56.287 0.093 0.000 0.794 100 K CB 1.677 34.131 32.500 -0.077 0.000 1.181 100 K HN 0.619 nan 8.250 nan 0.000 0.425 101 N N 0.723 119.430 118.700 0.012 0.000 2.698 101 N HA -0.272 4.468 4.740 0.000 0.000 0.258 101 N C -1.363 174.136 175.510 -0.018 0.000 0.978 101 N CA 0.592 53.642 53.050 -0.001 0.000 0.777 101 N CB -0.410 38.096 38.487 0.032 0.000 0.907 101 N HN 0.591 nan 8.380 nan 0.000 0.543 102 A N 0.372 123.146 122.820 -0.077 0.000 2.498 102 A HA 0.871 5.191 4.320 0.000 0.000 0.298 102 A C -0.818 176.638 177.584 -0.215 0.000 1.075 102 A CA -0.589 51.384 52.037 -0.107 0.000 0.714 102 A CB 1.613 20.619 19.000 0.009 0.000 1.299 102 A HN 0.268 nan 8.150 nan 0.000 0.407 103 I N 1.283 121.717 120.570 -0.227 0.000 2.569 103 I HA 0.547 4.717 4.170 0.000 0.000 0.290 103 I C -1.396 174.640 176.117 -0.135 0.000 1.088 103 I CA -0.721 60.466 61.300 -0.189 0.000 1.047 103 I CB 2.118 40.040 38.000 -0.131 0.000 1.237 103 I HN 0.389 nan 8.210 nan 0.000 0.421 104 V N 8.071 127.961 119.914 -0.040 0.000 2.385 104 V HA 0.290 4.410 4.120 0.000 0.000 0.269 104 V C 0.515 176.691 176.094 0.136 0.000 1.043 104 V CA -0.635 61.681 62.300 0.027 0.000 0.906 104 V CB 0.830 32.694 31.823 0.068 0.000 0.995 104 V HN 0.610 nan 8.190 nan 0.000 0.467 105 I N 4.638 125.319 120.570 0.185 0.000 2.872 105 I HA 0.275 4.445 4.170 0.000 0.000 0.291 105 I C -2.003 174.250 176.117 0.228 0.000 1.216 105 I CA -1.503 59.938 61.300 0.234 0.000 1.424 105 I CB 0.082 38.233 38.000 0.251 0.000 1.351 105 I HN 0.367 nan 8.210 nan 0.000 0.592 106 P HA 0.092 nan 4.420 nan 0.000 0.267 106 P C -0.917 176.384 177.300 0.001 0.000 1.205 106 P CA 0.699 63.790 63.100 -0.015 0.000 0.765 106 P CB 0.315 31.906 31.700 -0.181 0.000 0.828 107 H N 1.924 120.782 119.070 -0.353 0.000 2.981 107 H HA 0.582 5.138 4.556 -0.000 0.000 0.327 107 H C -1.022 173.908 175.328 -0.663 0.000 1.342 107 H CA -1.158 54.606 56.048 -0.473 0.000 1.123 107 H CB 1.446 30.922 29.762 -0.478 0.000 1.851 107 H HN 0.468 nan 8.280 nan 0.000 0.531 108 R N 0.353 120.535 120.500 -0.531 0.000 2.599 108 R HA 0.354 4.694 4.340 0.000 0.000 0.295 108 R C -0.995 175.112 176.300 -0.321 0.000 0.963 108 R CA -0.664 55.141 56.100 -0.491 0.000 0.883 108 R CB 1.575 31.645 30.300 -0.384 0.000 1.171 108 R HN 0.345 nan 8.270 nan 0.000 0.450 109 D N 1.746 121.994 120.400 -0.255 0.000 2.269 109 D HA 0.056 4.696 4.640 0.000 0.000 0.208 109 D C 0.229 176.493 176.300 -0.060 0.000 0.963 109 D CA 1.420 55.372 54.000 -0.079 0.000 0.864 109 D CB -0.184 40.688 40.800 0.121 0.000 0.936 109 D HN 0.473 nan 8.370 nan 0.000 0.505 110 F N -2.159 117.765 119.950 -0.043 0.000 2.926 110 F HA 0.429 4.956 4.527 0.000 0.000 0.321 110 F C -0.845 174.925 175.800 -0.050 0.000 1.168 110 F CA -1.639 56.330 58.000 -0.051 0.000 0.890 110 F CB 0.484 39.473 39.000 -0.018 0.000 1.357 110 F HN -0.279 nan 8.300 nan 0.000 0.468 121 F N 2.661 122.663 119.950 0.086 0.000 2.745 121 F HA 0.772 5.299 4.527 0.000 0.000 0.343 121 F C -0.648 175.137 175.800 -0.024 0.000 1.196 121 F CA -1.454 56.580 58.000 0.057 0.000 1.021 121 F CB 1.659 40.608 39.000 -0.085 0.000 1.297 121 F HN 0.534 nan 8.300 nan 0.000 0.486 122 R N 2.347 122.711 120.500 -0.226 0.000 2.346 122 R HA 0.660 5.000 4.340 0.000 0.000 0.311 122 R C -0.320 175.783 176.300 -0.328 0.000 0.983 122 R CA -0.409 55.544 56.100 -0.245 0.000 0.880 122 R CB 1.577 31.778 30.300 -0.164 0.000 1.100 122 R HN 0.634 nan 8.270 nan 0.000 0.453 123 T N -0.990 113.401 114.554 -0.271 0.000 2.924 123 T HA 0.710 5.060 4.350 0.000 0.000 0.291 123 T C -0.940 173.812 174.700 0.086 0.000 1.045 123 T CA -0.730 61.300 62.100 -0.118 0.000 1.015 123 T CB 1.338 70.125 68.868 -0.135 0.000 1.103 123 T HN 0.346 nan 8.240 nan 0.000 0.496 124 F N 1.112 121.055 119.950 -0.012 0.000 2.608 124 F HA 0.701 5.228 4.527 0.000 0.000 0.309 124 F C -1.328 174.528 175.800 0.093 0.000 1.103 124 F CA -1.263 56.741 58.000 0.007 0.000 0.954 124 F CB 2.441 41.382 39.000 -0.099 0.000 1.267 124 F HN 0.844 nan 8.300 nan 0.000 0.444 125 M N 7.143 126.780 119.600 0.062 0.000 2.124 125 M HA 0.537 5.017 4.480 0.000 0.000 0.280 125 M C -1.830 174.477 176.300 0.011 0.000 0.954 125 M CA -0.569 54.809 55.300 0.131 0.000 0.958 125 M CB 1.213 33.878 32.600 0.108 0.000 1.611 125 M HN 0.350 nan 8.290 nan 0.000 0.449 126 V N 5.273 125.287 119.914 0.167 0.000 2.811 126 V HA 0.098 4.218 4.120 0.000 0.000 0.302 126 V C 0.548 176.677 176.094 0.058 0.000 1.063 126 V CA -0.363 62.006 62.300 0.115 0.000 1.088 126 V CB 1.331 33.246 31.823 0.152 0.000 0.982 126 V HN 0.833 nan 8.190 nan 0.000 0.485 127 L N 2.427 123.670 121.223 0.032 0.000 2.701 127 L HA 0.401 4.741 4.340 0.000 0.000 0.238 127 L C 0.713 177.612 176.870 0.049 0.000 1.106 127 L CA 0.666 55.529 54.840 0.038 0.000 0.898 127 L CB -0.410 41.662 42.059 0.022 0.000 1.188 127 L HN 0.743 nan 8.230 nan 0.000 0.508 128 E N -1.026 119.199 120.200 0.042 0.000 2.369 128 E HA 0.249 4.600 4.350 0.000 0.000 0.270 128 E C -1.217 175.405 176.600 0.036 0.000 0.909 128 E CA -0.778 55.645 56.400 0.039 0.000 0.775 128 E CB 2.012 31.729 29.700 0.028 0.000 1.270 128 E HN -0.171 nan 8.360 nan 0.000 0.445 129 D N 0.900 121.323 120.400 0.038 0.000 2.365 129 D HA 0.127 4.767 4.640 0.000 0.000 0.237 129 D C -1.301 175.023 176.300 0.040 0.000 1.190 129 D CA 0.058 54.086 54.000 0.046 0.000 0.867 129 D CB 0.794 41.627 40.800 0.054 0.000 1.050 129 D HN 0.228 nan 8.370 nan 0.000 0.491 130 S N 4.181 119.906 115.700 0.042 0.000 2.669 130 S HA 0.399 4.869 4.470 0.000 0.000 0.315 130 S C -1.929 172.693 174.600 0.036 0.000 1.106 130 S CA -1.514 56.696 58.200 0.016 0.000 1.107 130 S CB 1.336 64.534 63.200 -0.004 0.000 0.990 130 S HN 0.298 nan 8.310 nan 0.000 0.471 131 P HA 0.056 nan 4.420 nan 0.000 0.220 131 P C 0.552 177.695 177.300 -0.261 0.000 1.148 131 P CA 0.776 63.823 63.100 -0.088 0.000 0.803 131 P CB 0.174 31.848 31.700 -0.044 0.000 0.782 132 L N -1.896 119.232 121.223 -0.158 0.000 2.818 132 L HA 0.357 4.697 4.340 0.000 0.000 0.243 132 L C 0.559 177.306 176.870 -0.205 0.000 1.185 132 L CA -0.569 54.233 54.840 -0.064 0.000 0.988 132 L CB -0.093 42.056 42.059 0.150 0.000 1.292 132 L HN -0.133 nan 8.230 nan 0.000 0.519 133 A N 0.287 122.825 122.820 -0.469 0.000 2.274 133 A HA 0.740 5.060 4.320 0.000 0.000 0.309 133 A C -0.954 176.233 177.584 -0.662 0.000 1.226 133 A CA -0.075 51.729 52.037 -0.389 0.000 0.853 133 A CB 0.325 19.217 19.000 -0.180 0.000 1.146 133 A HN 0.145 nan 8.150 nan 0.000 0.518 134 F N 0.003 119.894 119.950 -0.098 0.000 2.629 134 F HA 0.617 5.144 4.527 0.000 0.000 0.316 134 F C 0.038 175.778 175.800 -0.101 0.000 1.081 134 F CA -0.402 57.594 58.000 -0.007 0.000 0.954 134 F CB 2.058 41.060 39.000 0.003 0.000 1.337 134 F HN 0.624 nan 8.300 nan 0.000 0.474 135 H N -0.867 118.327 119.070 0.207 0.000 2.821 135 H HA 0.704 5.260 4.556 0.000 0.000 0.373 135 H C -1.011 174.411 175.328 0.156 0.000 1.165 135 H CA -0.882 55.202 56.048 0.059 0.000 1.154 135 H CB 2.136 31.707 29.762 -0.318 0.000 1.765 135 H HN 0.576 nan 8.280 nan 0.000 0.549 136 S N 1.994 117.808 115.700 0.191 0.000 2.569 136 S HA 0.524 4.994 4.470 0.000 0.000 0.280 136 S C -0.938 173.611 174.600 -0.085 0.000 1.111 136 S CA -1.001 57.203 58.200 0.006 0.000 0.887 136 S CB 1.930 65.062 63.200 -0.113 0.000 1.095 136 S HN 0.793 nan 8.310 nan 0.000 0.476 137 N N 0.684 119.300 118.700 -0.141 0.000 2.542 137 N HA 0.176 4.917 4.740 0.000 0.000 0.288 137 N C -0.267 175.132 175.510 -0.185 0.000 1.115 137 N CA -0.323 52.630 53.050 -0.162 0.000 0.924 137 N CB 0.865 39.259 38.487 -0.154 0.000 1.526 137 N HN 0.773 nan 8.380 nan 0.000 0.515 138 E N 1.183 121.231 120.200 -0.253 0.000 3.317 138 E HA -0.294 4.056 4.350 0.000 0.000 0.436 138 E C -0.538 175.855 176.600 -0.346 0.000 1.571 138 E CA 1.619 57.866 56.400 -0.256 0.000 1.219 138 E CB -0.693 28.970 29.700 -0.062 0.000 1.424 138 E HN 0.750 nan 8.360 nan 0.000 0.457 139 D N 1.084 121.400 120.400 -0.140 0.000 2.525 139 D HA 0.167 4.807 4.640 0.000 0.000 0.229 139 D C -0.112 176.145 176.300 -0.072 0.000 1.202 139 D CA 0.655 54.585 54.000 -0.116 0.000 0.828 139 D CB 0.293 41.092 40.800 -0.002 0.000 1.008 139 D HN 0.252 nan 8.370 nan 0.000 0.493 140 T N -2.248 112.260 114.554 -0.078 0.000 2.900 140 T HA 0.518 4.868 4.350 0.000 0.000 0.303 140 T C -0.988 173.689 174.700 -0.038 0.000 1.142 140 T CA -0.577 61.504 62.100 -0.031 0.000 1.007 140 T CB 1.976 70.856 68.868 0.019 0.000 1.156 140 T HN -0.269 nan 8.240 nan 0.000 0.490 141 V N 4.154 124.066 119.914 -0.003 0.000 2.459 141 V HA 0.596 4.716 4.120 0.000 0.000 0.295 141 V C -0.199 175.945 176.094 0.082 0.000 1.029 141 V CA -0.755 61.565 62.300 0.034 0.000 0.874 141 V CB 1.336 33.170 31.823 0.018 0.000 0.985 141 V HN 0.839 nan 8.190 nan 0.000 0.438 142 I N 3.902 124.526 120.570 0.091 0.000 2.562 142 I HA 0.455 4.625 4.170 0.000 0.000 0.301 142 I C -0.121 176.133 176.117 0.229 0.000 1.003 142 I CA -0.545 60.770 61.300 0.024 0.000 1.127 142 I CB 1.597 39.353 38.000 -0.406 0.000 1.304 142 I HN 0.622 nan 8.210 nan 0.000 0.446 143 H N 6.919 126.054 119.070 0.108 0.000 2.675 143 H HA 0.408 4.965 4.556 0.000 0.000 0.258 143 H C -0.948 174.387 175.328 0.013 0.000 1.271 143 H CA -0.803 55.312 56.048 0.113 0.000 1.462 143 H CB 0.776 30.668 29.762 0.216 0.000 1.467 143 H HN 0.548 nan 8.280 nan 0.000 0.501 144 M N 4.280 123.609 119.600 -0.452 0.000 2.284 144 M HA 0.077 4.557 4.480 0.000 0.000 0.351 144 M C 0.282 176.374 176.300 -0.347 0.000 1.443 144 M CA 0.860 55.973 55.300 -0.312 0.000 1.031 144 M CB 0.380 32.769 32.600 -0.352 0.000 1.893 144 M HN 0.384 nan 8.290 nan 0.000 0.456 145 R N 3.459 123.925 120.500 -0.057 0.000 2.474 145 R HA 0.463 4.803 4.340 0.000 0.000 0.295 145 R C -2.518 173.815 176.300 0.056 0.000 0.980 145 R CA -2.053 54.034 56.100 -0.023 0.000 0.934 145 R CB 0.230 30.571 30.300 0.068 0.000 1.101 145 R HN 0.322 nan 8.270 nan 0.000 0.469 146 P HA -0.124 nan 4.420 nan 0.000 0.259 146 P C 0.730 178.079 177.300 0.082 0.000 1.163 146 P CA 1.351 64.493 63.100 0.069 0.000 0.760 146 P CB 0.383 32.120 31.700 0.062 0.000 0.762 147 G N 2.179 111.033 108.800 0.090 0.000 2.284 147 G HA2 -0.227 3.733 3.960 0.000 0.000 0.230 147 G HA3 -0.227 3.733 3.960 0.000 0.000 0.230 147 G C 0.053 175.005 174.900 0.086 0.000 1.021 147 G CA -0.306 44.842 45.100 0.079 0.000 0.619 147 G HN 0.560 nan 8.290 nan 0.000 0.510 148 E N 0.316 120.585 120.200 0.115 0.000 2.415 148 E HA 0.458 4.808 4.350 0.000 0.000 0.262 148 E C 0.048 176.729 176.600 0.135 0.000 1.038 148 E CA 0.135 56.586 56.400 0.085 0.000 0.921 148 E CB 1.096 30.869 29.700 0.122 0.000 0.950 148 E HN 0.378 nan 8.360 nan 0.000 0.438 149 I N 2.777 123.368 120.570 0.035 0.000 2.359 149 I HA 0.197 4.367 4.170 0.000 0.000 0.284 149 I C -0.799 175.341 176.117 0.037 0.000 1.018 149 I CA -0.497 60.882 61.300 0.132 0.000 1.173 149 I CB 0.522 38.625 38.000 0.172 0.000 1.326 149 I HN 0.394 nan 8.210 nan 0.000 0.462 150 W N 6.228 127.554 121.300 0.044 0.000 2.448 150 W HA 0.375 5.035 4.660 0.000 0.000 0.339 150 W C -0.273 176.189 176.519 -0.096 0.000 1.124 150 W CA -0.385 56.931 57.345 -0.047 0.000 1.262 150 W CB 1.120 30.487 29.460 -0.154 0.000 1.251 150 W HN 0.218 nan 8.180 nan 0.000 0.597 151 F N 4.050 123.951 119.950 -0.082 0.000 2.427 151 F HA 0.620 5.147 4.527 0.000 0.000 0.346 151 F C -1.207 174.417 175.800 -0.293 0.000 1.120 151 F CA -1.582 56.186 58.000 -0.385 0.000 1.033 151 F CB 0.406 39.041 39.000 -0.608 0.000 1.126 151 F HN 0.060 nan 8.300 nan 0.000 0.462 152 L N 5.699 126.289 121.223 -1.055 0.000 2.319 152 L HA 0.269 4.609 4.340 0.000 0.000 0.281 152 L C -0.787 175.346 176.870 -1.228 0.000 1.005 152 L CA -1.003 53.261 54.840 -0.960 0.000 0.828 152 L CB 1.513 43.188 42.059 -0.639 0.000 1.227 152 L HN 0.556 nan 8.230 nan 0.000 0.415 153 D N 2.278 122.026 120.400 -1.086 0.000 2.371 153 D HA 0.228 4.868 4.640 0.000 0.000 0.256 153 D C 0.835 176.861 176.300 -0.457 0.000 1.193 153 D CA 0.134 53.728 54.000 -0.676 0.000 0.881 153 D CB 1.842 42.445 40.800 -0.328 0.000 1.143 153 D HN 0.604 nan 8.370 nan 0.000 0.473 154 A N 3.785 126.432 122.820 -0.289 0.000 2.067 154 A HA 0.147 4.467 4.320 0.000 0.000 0.217 154 A C 2.022 179.370 177.584 -0.393 0.000 1.156 154 A CA 1.096 52.987 52.037 -0.242 0.000 0.683 154 A CB -0.362 18.654 19.000 0.027 0.000 0.808 154 A HN 0.642 nan 8.150 nan 0.000 0.455 155 A N -0.117 122.474 122.820 -0.382 0.000 2.066 155 A HA 0.184 4.504 4.320 0.000 0.000 0.218 155 A C 1.532 178.934 177.584 -0.304 0.000 1.157 155 A CA 1.534 53.265 52.037 -0.509 0.000 0.670 155 A CB -0.768 18.166 19.000 -0.110 0.000 0.804 155 A HN 0.591 nan 8.150 nan 0.000 0.453 156 T N -3.616 110.827 114.554 -0.184 0.000 2.948 156 T HA 0.547 4.897 4.350 0.000 0.000 0.285 156 T C -0.190 174.414 174.700 -0.160 0.000 1.019 156 T CA -0.770 61.245 62.100 -0.142 0.000 1.013 156 T CB 1.337 70.153 68.868 -0.086 0.000 1.117 156 T HN 0.046 nan 8.240 nan 0.000 0.533 157 V N 4.122 123.920 119.914 -0.193 0.000 2.493 157 V HA 0.215 4.335 4.120 0.000 0.000 0.292 157 V C 0.629 176.539 176.094 -0.307 0.000 1.016 157 V CA 0.163 62.278 62.300 -0.308 0.000 1.097 157 V CB -1.371 30.338 31.823 -0.190 0.000 0.947 157 V HN 1.066 nan 8.190 nan 0.000 0.479 158 H N 2.487 121.298 119.070 -0.432 0.000 2.946 158 H HA 0.838 5.394 4.556 0.000 0.000 0.365 158 H C -0.812 174.322 175.328 -0.324 0.000 1.197 158 H CA -0.838 54.984 56.048 -0.376 0.000 1.131 158 H CB 2.267 31.806 29.762 -0.370 0.000 1.849 158 H HN 0.528 nan 8.280 nan 0.000 0.555 159 S N 0.062 115.760 115.700 -0.004 0.000 2.596 159 S HA 0.749 5.219 4.470 0.000 0.000 0.270 159 S C -1.746 172.942 174.600 0.145 0.000 1.155 159 S CA -0.083 58.171 58.200 0.089 0.000 0.827 159 S CB 1.692 64.977 63.200 0.142 0.000 1.130 159 S HN 1.177 nan 8.310 nan 0.000 0.467 160 A N 1.317 124.187 122.820 0.082 0.000 2.515 160 A HA 0.914 5.234 4.320 0.000 0.000 0.298 160 A C -1.187 176.287 177.584 -0.183 0.000 1.059 160 A CA -0.623 51.295 52.037 -0.198 0.000 0.698 160 A CB 1.699 20.448 19.000 -0.419 0.000 1.289 160 A HN 1.530 nan 8.150 nan 0.000 0.404 161 V N 1.439 121.124 119.914 -0.382 0.000 3.147 161 V HA 0.722 4.843 4.120 0.000 0.000 0.299 161 V C -2.050 173.757 176.094 -0.478 0.000 1.302 161 V CA -0.708 61.284 62.300 -0.514 0.000 1.015 161 V CB 2.471 33.703 31.823 -0.985 0.000 1.086 161 V HN 1.027 nan 8.190 nan 0.000 0.437 162 N N 3.698 122.140 118.700 -0.431 0.000 2.504 162 N HA 0.427 5.167 4.740 0.000 0.000 0.280 162 N C -0.511 174.833 175.510 -0.276 0.000 1.052 162 N CA -0.444 52.446 53.050 -0.265 0.000 0.887 162 N CB 1.225 39.639 38.487 -0.121 0.000 1.323 162 N HN 0.546 nan 8.380 nan 0.000 0.509 163 F N 0.885 120.803 119.950 -0.053 0.000 2.804 163 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 163 F C 1.288 177.083 175.800 -0.008 0.000 1.154 163 F CA 0.053 58.042 58.000 -0.017 0.000 1.401 163 F CB 0.050 39.060 39.000 0.017 0.000 1.106 163 F HN 0.379 nan 8.300 nan 0.000 0.568 164 S N -1.628 114.136 115.700 0.107 0.000 2.776 164 S HA 0.265 4.735 4.470 0.000 0.000 0.292 164 S C 0.650 175.254 174.600 0.007 0.000 1.187 164 S CA -0.583 57.653 58.200 0.061 0.000 0.834 164 S CB 1.346 64.579 63.200 0.054 0.000 1.199 164 S HN 0.224 nan 8.310 nan 0.000 0.514 165 E N 0.042 120.235 120.200 -0.013 0.000 2.385 165 E HA 0.072 4.422 4.350 0.000 0.000 0.194 165 E C 0.184 176.739 176.600 -0.074 0.000 1.013 165 E CA -0.005 56.361 56.400 -0.057 0.000 0.866 165 E CB -0.287 29.376 29.700 -0.061 0.000 0.832 165 E HN 0.584 nan 8.360 nan 0.000 0.500 166 I N 3.300 123.844 120.570 -0.043 0.000 2.828 166 I HA -0.099 4.072 4.170 0.000 0.000 0.292 166 I C 0.906 176.995 176.117 -0.047 0.000 1.206 166 I CA 0.201 61.477 61.300 -0.040 0.000 1.420 166 I CB -0.335 37.653 38.000 -0.019 0.000 1.368 166 I HN 0.015 nan 8.210 nan 0.000 0.556 167 S N 7.016 122.681 115.700 -0.058 0.000 2.558 167 S HA 0.017 4.487 4.470 0.000 0.000 0.287 167 S C 0.792 175.385 174.600 -0.012 0.000 1.321 167 S CA -0.038 58.131 58.200 -0.050 0.000 1.048 167 S CB 0.314 63.483 63.200 -0.053 0.000 0.844 167 S HN 0.719 nan 8.310 nan 0.000 0.512 168 R N 2.846 123.353 120.500 0.012 0.000 2.647 168 R HA 0.147 4.487 4.340 0.000 0.000 0.295 168 R C -0.654 175.675 176.300 0.048 0.000 1.267 168 R CA -0.469 55.651 56.100 0.034 0.000 1.386 168 R CB 0.213 30.534 30.300 0.035 0.000 1.309 168 R HN 0.729 nan 8.270 nan 0.000 0.692 169 Q N 0.951 120.766 119.800 0.025 0.000 2.315 169 Q HA 0.115 4.455 4.340 0.000 0.000 0.289 169 Q C -1.105 174.877 176.000 -0.030 0.000 1.044 169 Q CA 1.056 56.861 55.803 0.002 0.000 0.920 169 Q CB 0.887 29.626 28.738 0.002 0.000 1.214 169 Q HN 0.333 nan 8.270 nan 0.000 0.392 170 S N 2.792 118.428 115.700 -0.106 0.000 2.546 170 S HA 0.572 5.042 4.470 0.000 0.000 0.274 170 S C -1.673 172.736 174.600 -0.319 0.000 1.121 170 S CA -0.843 57.192 58.200 -0.275 0.000 0.887 170 S CB 1.185 64.063 63.200 -0.536 0.000 1.094 170 S HN 0.652 nan 8.310 nan 0.000 0.474 171 L N 2.149 123.183 121.223 -0.316 0.000 2.280 171 L HA 0.633 4.973 4.340 0.000 0.000 0.287 171 L C -1.222 175.493 176.870 -0.257 0.000 1.023 171 L CA -0.151 54.583 54.840 -0.176 0.000 0.819 171 L CB 0.196 42.240 42.059 -0.025 0.000 1.212 171 L HN 0.788 nan 8.230 nan 0.000 0.420 172 C N 5.528 124.719 119.300 -0.182 0.000 2.239 172 C HA 0.602 5.062 4.460 0.000 0.000 0.325 172 C C 0.191 175.179 174.990 -0.004 0.000 1.231 172 C CA -1.011 57.941 59.018 -0.111 0.000 1.652 172 C CB -0.052 27.680 27.740 -0.014 0.000 2.284 172 C HN 0.656 nan 8.230 nan 0.000 0.499 173 V N 1.657 121.549 119.914 -0.037 0.000 2.378 173 V HA 0.606 4.726 4.120 0.000 0.000 0.288 173 V C -0.838 175.201 176.094 -0.091 0.000 1.016 173 V CA -0.277 62.001 62.300 -0.038 0.000 0.840 173 V CB 1.280 33.016 31.823 -0.145 0.000 0.994 173 V HN 0.819 nan 8.190 nan 0.000 0.431 174 D N 6.562 126.986 120.400 0.039 0.000 2.175 174 D HA 0.667 5.307 4.640 0.000 0.000 0.248 174 D C -0.504 175.984 176.300 0.313 0.000 1.047 174 D CA -0.220 53.810 54.000 0.051 0.000 0.883 174 D CB 1.361 42.212 40.800 0.086 0.000 1.180 174 D HN 0.454 nan 8.370 nan 0.000 0.438 194 A N 8.713 131.418 122.820 -0.192 0.000 2.599 194 A HA 0.596 4.916 4.320 0.000 0.000 0.281 194 A C -2.695 174.732 177.584 -0.261 0.000 1.137 194 A CA -1.154 50.805 52.037 -0.130 0.000 0.767 194 A CB 1.428 20.398 19.000 -0.050 0.000 1.266 194 A HN 0.406 nan 8.150 nan 0.000 0.420 195 P HA -0.022 nan 4.420 nan 0.000 0.219 195 P C 1.405 178.613 177.300 -0.153 0.000 1.154 195 P CA 1.524 64.476 63.100 -0.248 0.000 0.826 195 P CB 0.205 31.776 31.700 -0.216 0.000 0.795 196 G N 0.408 109.154 108.800 -0.091 0.000 2.776 196 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 196 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 196 G C 0.466 175.332 174.900 -0.057 0.000 1.145 196 G CA -0.063 45.002 45.100 -0.058 0.000 0.791 196 G HN 0.262 nan 8.290 nan 0.000 0.530 197 S N 1.066 116.714 115.700 -0.087 0.000 2.552 197 S HA 0.255 4.725 4.470 0.000 0.000 0.289 197 S C 0.594 175.158 174.600 -0.060 0.000 1.304 197 S CA -0.024 58.130 58.200 -0.075 0.000 1.063 197 S CB 0.759 63.891 63.200 -0.113 0.000 0.848 197 S HN 0.400 nan 8.310 nan 0.000 0.499 198 T N 2.298 116.843 114.554 -0.015 0.000 2.737 198 T HA 0.440 4.790 4.350 0.000 0.000 0.296 198 T C -2.013 172.722 174.700 0.059 0.000 0.922 198 T CA -1.417 60.696 62.100 0.022 0.000 1.079 198 T CB 0.190 69.080 68.868 0.037 0.000 0.892 198 T HN 0.437 nan 8.240 nan 0.000 0.514 199 P HA 0.347 nan 4.420 nan 0.000 0.282 199 P C -0.935 176.511 177.300 0.244 0.000 1.259 199 P CA -0.554 62.693 63.100 0.246 0.000 0.826 199 P CB 0.979 32.925 31.700 0.410 0.000 1.064 200 D N 1.701 122.270 120.400 0.282 0.000 2.352 200 D HA 0.175 4.815 4.640 0.000 0.000 0.245 200 D C -0.530 175.925 176.300 0.257 0.000 1.224 200 D CA -0.044 54.108 54.000 0.252 0.000 0.879 200 D CB -0.178 40.809 40.800 0.312 0.000 1.057 200 D HN 0.231 nan 8.370 nan 0.000 0.491 201 L N 5.999 127.340 121.223 0.198 0.000 2.435 201 L HA 0.320 4.660 4.340 0.000 0.000 0.253 201 L C -1.942 175.000 176.870 0.120 0.000 1.087 201 L CA -1.771 53.168 54.840 0.165 0.000 0.950 201 L CB 1.066 43.211 42.059 0.144 0.000 1.304 201 L HN 0.182 nan 8.230 nan 0.000 0.453 202 P HA -0.154 nan 4.420 nan 0.000 0.267 202 P C -0.237 177.068 177.300 0.007 0.000 1.175 202 P CA 0.489 63.620 63.100 0.051 0.000 0.763 202 P CB 0.583 32.281 31.700 -0.004 0.000 0.795 203 E N 2.992 123.184 120.200 -0.014 0.000 2.081 203 E HA 0.158 4.508 4.350 0.000 0.000 0.276 203 E C -0.374 176.189 176.600 -0.060 0.000 0.950 203 E CA -0.646 55.742 56.400 -0.019 0.000 0.776 203 E CB 0.485 30.181 29.700 -0.006 0.000 1.094 203 E HN 0.248 nan 8.360 nan 0.000 0.402 204 R N 2.498 122.960 120.500 -0.063 0.000 2.582 204 R HA 0.291 4.631 4.340 0.000 0.000 0.271 204 R C 0.289 176.541 176.300 -0.080 0.000 1.078 204 R CA -0.258 55.781 56.100 -0.103 0.000 1.127 204 R CB 0.702 30.961 30.300 -0.067 0.000 1.038 204 R HN 0.399 nan 8.270 nan 0.000 0.500 205 R N 1.834 122.237 120.500 -0.162 0.000 2.615 205 R HA 0.219 4.559 4.340 0.000 0.000 0.270 205 R C -2.211 174.163 176.300 0.123 0.000 1.081 205 R CA -1.801 54.254 56.100 -0.075 0.000 1.154 205 R CB -0.031 30.140 30.300 -0.215 0.000 1.063 205 R HN 0.341 nan 8.270 nan 0.000 0.519 206 P HA -0.048 nan 4.420 nan 0.000 0.271 206 P C -1.049 176.493 177.300 0.403 0.000 1.216 206 P CA 0.140 63.381 63.100 0.235 0.000 0.771 206 P CB 0.291 32.075 31.700 0.140 0.000 0.864 207 F N 4.364 124.451 119.950 0.228 0.000 2.350 207 F HA 0.309 4.836 4.527 0.000 0.000 0.365 207 F C 0.518 176.384 175.800 0.109 0.000 1.122 207 F CA -0.145 57.974 58.000 0.200 0.000 1.139 207 F CB 0.090 39.187 39.000 0.161 0.000 1.220 207 F HN 0.213 nan 8.300 nan 0.000 0.499 208 T N 2.041 116.382 114.554 -0.356 0.000 2.897 208 T HA 0.603 4.953 4.350 0.000 0.000 0.278 208 T C 1.142 175.561 174.700 -0.470 0.000 0.981 208 T CA -0.265 61.659 62.100 -0.293 0.000 0.973 208 T CB 1.556 70.337 68.868 -0.144 0.000 1.092 208 T HN 0.604 nan 8.240 nan 0.000 0.543 209 A N -0.132 122.538 122.820 -0.250 0.000 1.969 209 A HA -0.025 4.295 4.320 0.000 0.000 0.218 209 A C 2.230 179.685 177.584 -0.214 0.000 1.169 209 A CA 1.297 53.208 52.037 -0.209 0.000 0.635 209 A CB -0.925 18.014 19.000 -0.103 0.000 0.810 209 A HN 0.950 nan 8.150 nan 0.000 0.445 210 E N -0.311 119.778 120.200 -0.184 0.000 2.106 210 E HA -0.255 4.095 4.350 0.000 0.000 0.192 210 E C 1.797 178.296 176.600 -0.167 0.000 0.984 210 E CA 1.497 57.809 56.400 -0.146 0.000 0.806 210 E CB -0.364 29.269 29.700 -0.113 0.000 0.750 210 E HN 0.724 nan 8.360 nan 0.000 0.458 211 H N 1.183 120.001 119.070 -0.421 0.000 2.403 211 H HA 0.060 4.616 4.556 -0.000 0.000 0.298 211 H C 2.161 177.169 175.328 -0.532 0.000 1.059 211 H CA 1.745 57.494 56.048 -0.497 0.000 1.363 211 H CB -0.102 29.262 29.762 -0.665 0.000 1.410 211 H HN 0.084 nan 8.280 nan 0.000 0.528 212 R N 0.351 120.484 120.500 -0.611 0.000 2.081 212 R HA -0.080 4.260 4.340 0.000 0.000 0.235 212 R C 2.432 178.557 176.300 -0.291 0.000 1.131 212 R CA 1.302 57.117 56.100 -0.476 0.000 0.960 212 R CB 0.036 30.159 30.300 -0.295 0.000 0.856 212 R HN 0.269 nan 8.270 nan 0.000 0.436 213 R N -0.141 120.239 120.500 -0.201 0.000 2.073 213 R HA -0.095 4.245 4.340 0.000 0.000 0.234 213 R C 2.483 178.712 176.300 -0.118 0.000 1.134 213 R CA 1.743 57.766 56.100 -0.128 0.000 0.952 213 R CB -0.270 29.972 30.300 -0.097 0.000 0.850 213 R HN 0.235 nan 8.270 nan 0.000 0.433 214 R N 0.421 120.854 120.500 -0.111 0.000 2.103 214 R HA -0.136 4.204 4.340 0.000 0.000 0.242 214 R C 2.315 178.555 176.300 -0.099 0.000 1.142 214 R CA 1.473 57.524 56.100 -0.082 0.000 0.960 214 R CB -0.421 29.842 30.300 -0.062 0.000 0.858 214 R HN 0.258 nan 8.270 nan 0.000 0.439 215 I N 0.463 120.933 120.570 -0.167 0.000 2.286 215 I HA -0.260 3.910 4.170 0.000 0.000 0.248 215 I C 1.438 177.451 176.117 -0.174 0.000 1.115 215 I CA 0.849 62.002 61.300 -0.244 0.000 1.392 215 I CB -0.074 37.582 38.000 -0.573 0.000 1.065 215 I HN 0.114 nan 8.210 nan 0.000 0.418 216 L N 0.594 121.728 121.223 -0.148 0.000 2.622 216 L HA -0.073 4.267 4.340 0.000 0.000 0.233 216 L C 2.588 179.434 176.870 -0.040 0.000 1.156 216 L CA 1.306 56.105 54.840 -0.068 0.000 0.866 216 L CB -1.321 40.713 42.059 -0.042 0.000 0.980 216 L HN 0.298 nan 8.230 nan 0.000 0.448 217 S N -1.690 113.979 115.700 -0.051 0.000 2.447 217 S HA -0.116 4.354 4.470 0.000 0.000 0.233 217 S C 1.893 176.481 174.600 -0.019 0.000 1.006 217 S CA 0.451 58.632 58.200 -0.032 0.000 0.957 217 S CB -0.564 62.614 63.200 -0.037 0.000 0.773 217 S HN 0.446 nan 8.310 nan 0.000 0.507 218 L N 1.404 122.614 121.223 -0.021 0.000 2.447 218 L HA -0.014 4.326 4.340 0.000 0.000 0.225 218 L C 2.659 179.534 176.870 0.008 0.000 1.148 218 L CA 0.837 55.673 54.840 -0.006 0.000 0.808 218 L CB -0.861 41.194 42.059 -0.007 0.000 0.928 218 L HN 0.561 nan 8.230 nan 0.000 0.448 219 G N -1.187 107.619 108.800 0.011 0.000 2.509 219 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 219 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 219 G C 1.443 176.352 174.900 0.015 0.000 1.124 219 G CA 0.062 45.176 45.100 0.023 0.000 0.776 219 G HN 0.425 nan 8.290 nan 0.000 0.547 220 Q N -0.616 119.187 119.800 0.006 0.000 2.425 220 Q HA 0.121 4.461 4.340 0.000 0.000 0.204 220 Q C 2.144 178.145 176.000 0.001 0.000 0.933 220 Q CA 0.880 56.684 55.803 0.001 0.000 0.939 220 Q CB 0.478 29.214 28.738 -0.003 0.000 1.044 220 Q HN 0.566 nan 8.270 nan 0.000 0.513 221 V N -3.789 116.129 119.914 0.005 0.000 3.426 221 V HA 0.263 4.383 4.120 0.000 0.000 0.279 221 V C 0.630 176.731 176.094 0.011 0.000 1.544 221 V CA -0.500 61.803 62.300 0.005 0.000 1.017 221 V CB -0.024 31.803 31.823 0.006 0.000 0.821 221 V HN 0.120 nan 8.190 nan 0.000 0.432 222 I N 2.210 122.793 120.570 0.021 0.000 2.932 222 I HA 0.257 4.427 4.170 0.000 0.000 0.295 222 I C 0.104 176.234 176.117 0.020 0.000 1.227 222 I CA 1.197 62.522 61.300 0.041 0.000 1.429 222 I CB 0.327 38.371 38.000 0.074 0.000 1.339 222 I HN 0.402 nan 8.210 nan 0.000 0.589 223 E N 5.607 125.816 120.200 0.015 0.000 2.430 223 E HA 0.276 4.626 4.350 0.000 0.000 0.279 223 E C 0.075 176.600 176.600 -0.126 0.000 1.003 223 E CA -0.749 55.606 56.400 -0.074 0.000 0.801 223 E CB 1.648 31.309 29.700 -0.064 0.000 1.313 223 E HN 0.570 nan 8.360 nan 0.000 0.459 224 R N 0.795 121.054 120.500 -0.401 0.000 2.127 224 R HA -0.134 4.206 4.340 0.000 0.000 0.238 224 R C 1.466 177.647 176.300 -0.197 0.000 1.134 224 R CA 1.376 57.005 56.100 -0.785 0.000 0.975 224 R CB 0.078 29.422 30.300 -1.593 0.000 0.865 224 R HN 0.459 nan 8.270 nan 0.000 0.447 225 E N 0.864 121.006 120.200 -0.096 0.000 2.358 225 E HA -0.113 4.237 4.350 0.000 0.000 0.195 225 E C 0.458 177.125 176.600 0.111 0.000 1.010 225 E CA 0.867 57.295 56.400 0.048 0.000 0.856 225 E CB -0.189 29.519 29.700 0.013 0.000 0.795 225 E HN 0.486 nan 8.360 nan 0.000 0.504 226 N N -0.268 118.498 118.700 0.110 0.000 2.235 226 N HA 0.016 4.756 4.740 0.000 0.000 0.231 226 N C 0.862 176.461 175.510 0.149 0.000 1.177 226 N CA -0.544 52.576 53.050 0.116 0.000 0.874 226 N CB -0.668 37.860 38.487 0.069 0.000 1.097 226 N HN 0.013 nan 8.380 nan 0.000 0.518 227 F N 1.645 121.650 119.950 0.093 0.000 2.102 227 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 227 F C 2.281 178.113 175.800 0.054 0.000 1.105 227 F CA 1.405 59.486 58.000 0.135 0.000 1.239 227 F CB 0.088 39.300 39.000 0.354 0.000 0.991 227 F HN -0.006 nan 8.300 nan 0.000 0.474 228 R N 0.475 121.090 120.500 0.191 0.000 2.083 228 R HA -0.179 4.161 4.340 0.000 0.000 0.237 228 R C 1.788 177.862 176.300 -0.378 0.000 1.137 228 R CA 2.087 58.109 56.100 -0.130 0.000 0.951 228 R CB -0.843 29.488 30.300 0.052 0.000 0.851 228 R HN 0.371 nan 8.270 nan 0.000 0.434 229 D N 0.370 120.732 120.400 -0.064 0.000 2.117 229 D HA -0.151 4.489 4.640 0.000 0.000 0.197 229 D C 1.881 178.159 176.300 -0.036 0.000 0.987 229 D CA 1.060 55.083 54.000 0.039 0.000 0.829 229 D CB -0.293 40.568 40.800 0.103 0.000 0.961 229 D HN 0.279 nan 8.370 nan 0.000 0.460 230 I N 0.475 120.982 120.570 -0.105 0.000 2.394 230 I HA -0.159 4.011 4.170 0.000 0.000 0.251 230 I C 2.417 178.432 176.117 -0.170 0.000 1.136 230 I CA 0.418 61.654 61.300 -0.107 0.000 1.425 230 I CB -0.155 37.777 38.000 -0.113 0.000 1.079 230 I HN 0.078 nan 8.210 nan 0.000 0.425 231 L N 0.502 121.510 121.223 -0.357 0.000 2.012 231 L HA -0.254 4.086 4.340 0.000 0.000 0.210 231 L C 2.525 179.305 176.870 -0.150 0.000 1.073 231 L CA 2.063 56.693 54.840 -0.350 0.000 0.748 231 L CB -0.285 41.461 42.059 -0.522 0.000 0.891 231 L HN 0.118 nan 8.230 nan 0.000 0.431 232 F N -0.835 119.148 119.950 0.055 0.000 2.325 232 F HA -0.180 4.347 4.527 0.000 0.000 0.299 232 F C 2.226 178.077 175.800 0.086 0.000 1.090 232 F CA 0.419 58.465 58.000 0.077 0.000 1.392 232 F CB -0.888 38.165 39.000 0.088 0.000 1.053 232 F HN 0.079 nan 8.300 nan 0.000 0.521 233 L N 0.337 121.693 121.223 0.222 0.000 2.027 233 L HA -0.135 4.205 4.340 0.000 0.000 0.206 233 L C 2.040 179.024 176.870 0.191 0.000 1.074 233 L CA 1.819 56.773 54.840 0.189 0.000 0.745 233 L CB -1.139 40.994 42.059 0.125 0.000 0.898 233 L HN 0.153 nan 8.230 nan 0.000 0.433 234 L N -0.291 121.023 121.223 0.152 0.000 2.042 234 L HA -0.204 4.136 4.340 0.000 0.000 0.210 234 L C 2.497 179.496 176.870 0.215 0.000 1.076 234 L CA 1.341 56.312 54.840 0.219 0.000 0.749 234 L CB -0.690 41.467 42.059 0.164 0.000 0.893 234 L HN 0.229 nan 8.230 nan 0.000 0.432 235 S N -0.421 115.364 115.700 0.141 0.000 2.465 235 S HA -0.174 4.296 4.470 0.000 0.000 0.241 235 S C 1.859 176.616 174.600 0.262 0.000 1.000 235 S CA 1.239 59.531 58.200 0.153 0.000 0.964 235 S CB -0.101 63.217 63.200 0.197 0.000 0.763 235 S HN 0.365 nan 8.310 nan 0.000 0.512 236 K N 0.346 120.919 120.400 0.289 0.000 2.262 236 K HA 0.145 4.465 4.320 0.000 0.000 0.200 236 K C 1.824 178.623 176.600 0.331 0.000 1.049 236 K CA 0.217 56.735 56.287 0.386 0.000 0.979 236 K CB -0.059 32.718 32.500 0.461 0.000 0.773 236 K HN 0.083 nan 8.250 nan 0.000 0.474 237 V N 2.646 122.738 119.914 0.297 0.000 2.278 237 V HA -0.349 3.771 4.120 0.000 0.000 0.251 237 V C 2.468 178.707 176.094 0.241 0.000 1.062 237 V CA 2.322 64.801 62.300 0.297 0.000 1.038 237 V CB -0.894 31.095 31.823 0.277 0.000 0.646 237 V HN 0.559 nan 8.190 nan 0.000 0.447 238 H N -1.977 117.130 119.070 0.061 0.000 2.521 238 H HA -0.176 4.380 4.556 -0.000 0.000 0.286 238 H C 2.112 177.351 175.328 -0.149 0.000 1.034 238 H CA 1.659 57.644 56.048 -0.105 0.000 1.278 238 H CB -0.559 29.022 29.762 -0.302 0.000 1.386 238 H HN 0.486 nan 8.280 nan 0.000 0.567 239 Y N 1.593 121.633 120.300 -0.432 0.000 2.293 239 Y HA -0.060 4.491 4.550 0.000 0.000 0.291 239 Y C 2.805 178.538 175.900 -0.278 0.000 1.137 239 Y CA 1.682 59.583 58.100 -0.332 0.000 1.202 239 Y CB 0.148 38.505 38.460 -0.171 0.000 0.990 239 Y HN 0.213 nan 8.280 nan 0.000 0.537 240 K N -1.765 118.609 120.400 -0.043 0.000 2.370 240 K HA 0.091 4.411 4.320 0.000 0.000 0.194 240 K C -0.878 175.516 176.600 -0.342 0.000 1.070 240 K CA 0.158 56.303 56.287 -0.238 0.000 0.998 240 K CB 0.349 32.674 32.500 -0.292 0.000 0.911 240 K HN 0.055 nan 8.250 nan 0.000 0.533 241 Y N 0.540 120.863 120.300 0.038 0.000 2.468 241 Y HA 0.191 4.741 4.550 0.000 0.000 0.342 241 Y C -0.470 175.471 175.900 0.068 0.000 1.021 241 Y CA -1.502 56.667 58.100 0.116 0.000 1.079 241 Y CB 1.477 40.102 38.460 0.275 0.000 1.226 241 Y HN -0.106 nan 8.280 nan 0.000 0.460 242 D N 2.571 123.114 120.400 0.237 0.000 2.489 242 D HA 0.198 4.838 4.640 0.000 0.000 0.237 242 D C -1.305 175.089 176.300 0.157 0.000 1.212 242 D CA 0.591 54.682 54.000 0.151 0.000 1.058 242 D CB -0.173 40.708 40.800 0.136 0.000 1.098 242 D HN 0.315 nan 8.370 nan 0.000 0.509 243 V N 4.216 124.158 119.914 0.048 0.000 2.851 243 V HA 0.182 4.302 4.120 0.000 0.000 0.307 243 V C -0.742 175.289 176.094 -0.105 0.000 1.129 243 V CA -0.948 61.328 62.300 -0.039 0.000 0.932 243 V CB 2.064 33.671 31.823 -0.359 0.000 1.024 243 V HN 0.513 nan 8.190 nan 0.000 0.426 244 H N 8.208 127.177 119.070 -0.169 0.000 3.001 244 H HA 0.184 4.741 4.556 0.000 0.000 0.334 244 H C -1.696 173.378 175.328 -0.423 0.000 1.034 244 H CA -0.271 55.629 56.048 -0.247 0.000 1.420 244 H CB 2.042 31.686 29.762 -0.196 0.000 1.405 244 H HN 0.518 nan 8.280 nan 0.000 0.593 245 P HA -0.132 nan 4.420 nan 0.000 0.216 245 P C 1.432 178.419 177.300 -0.523 0.000 1.150 245 P CA 1.050 63.577 63.100 -0.955 0.000 0.837 245 P CB 0.244 31.137 31.700 -1.346 0.000 0.786 246 S N -0.002 115.632 115.700 -0.111 0.000 2.442 246 S HA -0.163 4.307 4.470 0.000 0.000 0.236 246 S C 1.884 176.306 174.600 -0.296 0.000 1.007 246 S CA 0.983 59.153 58.200 -0.049 0.000 0.965 246 S CB -0.780 62.437 63.200 0.028 0.000 0.773 246 S HN 0.375 nan 8.310 nan 0.000 0.504 247 E N 0.659 120.568 120.200 -0.485 0.000 2.409 247 E HA -0.107 4.243 4.350 0.000 0.000 0.198 247 E C 1.526 177.270 176.600 -1.428 0.000 1.024 247 E CA 0.882 56.809 56.400 -0.788 0.000 0.861 247 E CB -0.055 29.228 29.700 -0.696 0.000 0.788 247 E HN 0.375 nan 8.360 nan 0.000 0.521 248 T N 0.111 113.861 114.554 -1.339 0.000 2.635 248 T HA -0.224 4.126 4.350 0.000 0.000 0.267 248 T C 1.054 175.199 174.700 -0.925 0.000 1.040 248 T CA 1.720 63.091 62.100 -1.215 0.000 1.156 248 T CB -0.418 67.793 68.868 -1.095 0.000 0.863 248 T HN 0.361 nan 8.240 nan 0.000 0.430 249 Y N 1.630 121.726 120.300 -0.340 0.000 2.333 249 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 249 Y C 2.373 178.193 175.900 -0.134 0.000 1.144 249 Y CA 0.400 58.390 58.100 -0.184 0.000 1.228 249 Y CB -0.577 37.789 38.460 -0.156 0.000 0.985 249 Y HN 0.231 nan 8.280 nan 0.000 0.542 250 D N -1.462 118.840 120.400 -0.163 0.000 2.162 250 D HA -0.143 4.497 4.640 0.000 0.000 0.203 250 D C 1.861 178.209 176.300 0.080 0.000 0.967 250 D CA 0.926 54.896 54.000 -0.050 0.000 0.840 250 D CB -0.453 40.295 40.800 -0.088 0.000 0.972 250 D HN 0.293 nan 8.370 nan 0.000 0.482 251 W N 0.885 122.162 121.300 -0.038 0.000 2.355 251 W HA -0.017 4.643 4.660 -0.000 0.000 0.309 251 W C 2.158 178.663 176.519 -0.024 0.000 1.206 251 W CA -0.126 57.198 57.345 -0.035 0.000 1.284 251 W CB -1.449 27.969 29.460 -0.070 0.000 1.145 251 W HN 0.039 nan 8.180 nan 0.000 0.502 252 L N 0.550 121.868 121.223 0.159 0.000 2.012 252 L HA -0.172 4.168 4.340 0.000 0.000 0.210 252 L C 2.198 179.156 176.870 0.147 0.000 1.073 252 L CA 1.845 56.739 54.840 0.089 0.000 0.748 252 L CB -1.061 41.010 42.059 0.020 0.000 0.891 252 L HN -0.126 nan 8.230 nan 0.000 0.431 253 I N -0.757 119.906 120.570 0.155 0.000 2.252 253 I HA -0.244 3.926 4.170 0.000 0.000 0.245 253 I C 2.430 178.630 176.117 0.139 0.000 1.102 253 I CA 1.338 62.734 61.300 0.159 0.000 1.385 253 I CB -0.215 37.863 38.000 0.130 0.000 1.064 253 I HN 0.340 nan 8.210 nan 0.000 0.414 254 E N 1.466 121.747 120.200 0.136 0.000 2.152 254 E HA -0.157 4.193 4.350 0.000 0.000 0.192 254 E C 2.014 178.677 176.600 0.105 0.000 0.983 254 E CA 1.315 57.786 56.400 0.117 0.000 0.818 254 E CB -0.205 29.574 29.700 0.131 0.000 0.758 254 E HN 0.452 nan 8.360 nan 0.000 0.467 255 I N -0.032 120.608 120.570 0.116 0.000 2.202 255 I HA -0.235 3.935 4.170 0.000 0.000 0.242 255 I C 2.163 178.346 176.117 0.110 0.000 1.091 255 I CA 1.155 62.511 61.300 0.093 0.000 1.368 255 I CB -0.161 37.888 38.000 0.082 0.000 1.058 255 I HN 0.063 nan 8.210 nan 0.000 0.410 256 S N 0.563 116.356 115.700 0.156 0.000 2.382 256 S HA -0.174 4.296 4.470 0.000 0.000 0.228 256 S C 1.902 176.578 174.600 0.128 0.000 1.027 256 S CA 1.219 59.533 58.200 0.190 0.000 0.991 256 S CB -0.177 63.191 63.200 0.280 0.000 0.823 256 S HN 0.383 nan 8.310 nan 0.000 0.469 257 K N 1.131 121.596 120.400 0.108 0.000 2.057 257 K HA -0.023 4.297 4.320 0.000 0.000 0.206 257 K C 2.308 178.944 176.600 0.060 0.000 1.050 257 K CA 0.952 57.287 56.287 0.079 0.000 0.935 257 K CB -0.179 32.364 32.500 0.072 0.000 0.715 257 K HN 0.417 nan 8.250 nan 0.000 0.439 258 Q N 0.223 120.058 119.800 0.058 0.000 2.291 258 Q HA -0.079 4.262 4.340 0.000 0.000 0.206 258 Q C 2.054 178.075 176.000 0.035 0.000 0.976 258 Q CA 1.093 56.920 55.803 0.040 0.000 0.875 258 Q CB -0.083 28.676 28.738 0.035 0.000 0.927 258 Q HN 0.318 nan 8.270 nan 0.000 0.450 259 A N 0.576 123.424 122.820 0.046 0.000 2.014 259 A HA 0.122 4.442 4.320 0.000 0.000 0.218 259 A C 1.600 179.197 177.584 0.022 0.000 1.163 259 A CA 1.075 53.132 52.037 0.034 0.000 0.652 259 A CB -0.493 18.538 19.000 0.051 0.000 0.808 259 A HN 0.463 nan 8.150 nan 0.000 0.449 260 G N -0.524 108.294 108.800 0.031 0.000 2.212 260 G HA2 -0.177 3.783 3.960 0.000 0.000 0.255 260 G HA3 -0.177 3.783 3.960 0.000 0.000 0.255 260 G C -0.332 174.577 174.900 0.016 0.000 1.062 260 G CA 0.423 45.536 45.100 0.022 0.000 0.815 260 G HN 0.671 nan 8.290 nan 0.000 0.497 261 D N -0.125 120.291 120.400 0.026 0.000 2.420 261 D HA 0.356 4.996 4.640 0.000 0.000 0.255 261 D C 1.315 177.645 176.300 0.049 0.000 1.185 261 D CA -0.583 53.425 54.000 0.013 0.000 0.904 261 D CB 0.513 41.295 40.800 -0.029 0.000 1.102 261 D HN 0.377 nan 8.370 nan 0.000 0.534 262 E N 1.782 122.009 120.200 0.046 0.000 2.160 262 E HA -0.204 4.146 4.350 0.000 0.000 0.195 262 E C 1.168 177.817 176.600 0.083 0.000 0.991 262 E CA 1.009 57.445 56.400 0.060 0.000 0.810 262 E CB 0.363 30.090 29.700 0.044 0.000 0.742 262 E HN 0.412 nan 8.360 nan 0.000 0.466 263 K N 0.190 120.648 120.400 0.097 0.000 2.148 263 K HA -0.037 4.283 4.320 0.000 0.000 0.204 263 K C 2.070 178.800 176.600 0.215 0.000 1.050 263 K CA 0.916 57.297 56.287 0.157 0.000 0.942 263 K CB 0.019 32.663 32.500 0.241 0.000 0.724 263 K HN 0.105 nan 8.250 nan 0.000 0.446 264 M N -0.024 119.697 119.600 0.202 0.000 2.123 264 M HA -0.153 4.327 4.480 0.000 0.000 0.263 264 M C 2.038 178.470 176.300 0.221 0.000 1.069 264 M CA 1.223 56.651 55.300 0.213 0.000 1.133 264 M CB 0.004 32.731 32.600 0.211 0.000 1.356 264 M HN -0.052 nan 8.290 nan 0.000 0.415 265 V N -0.314 119.706 119.914 0.177 0.000 2.287 265 V HA -0.256 3.864 4.120 0.000 0.000 0.248 265 V C 2.248 178.429 176.094 0.145 0.000 1.053 265 V CA 1.703 64.100 62.300 0.161 0.000 1.027 265 V CB -0.662 31.230 31.823 0.114 0.000 0.646 265 V HN 0.284 nan 8.190 nan 0.000 0.447 266 V N -0.421 119.560 119.914 0.112 0.000 2.515 266 V HA -0.265 3.856 4.120 0.000 0.000 0.250 266 V C 2.404 178.564 176.094 0.109 0.000 1.058 266 V CA 2.263 64.618 62.300 0.092 0.000 1.064 266 V CB -0.584 31.278 31.823 0.065 0.000 0.675 266 V HN 0.551 nan 8.190 nan 0.000 0.461 267 K N 0.121 120.582 120.400 0.101 0.000 2.025 267 K HA -0.125 4.195 4.320 0.000 0.000 0.207 267 K C 2.232 179.003 176.600 0.285 0.000 1.049 267 K CA 1.399 57.758 56.287 0.120 0.000 0.933 267 K CB -0.334 32.033 32.500 -0.222 0.000 0.714 267 K HN 0.417 nan 8.250 nan 0.000 0.438 268 A N 1.427 124.456 122.820 0.348 0.000 1.908 268 A HA -0.186 4.134 4.320 0.000 0.000 0.218 268 A C 1.956 179.671 177.584 0.217 0.000 1.181 268 A CA 1.632 53.898 52.037 0.381 0.000 0.627 268 A CB -0.493 18.727 19.000 0.366 0.000 0.818 268 A HN 0.323 nan 8.150 nan 0.000 0.445 269 E N -0.227 120.066 120.200 0.156 0.000 2.077 269 E HA -0.218 4.132 4.350 0.000 0.000 0.193 269 E C 2.191 178.818 176.600 0.045 0.000 0.989 269 E CA 1.494 57.944 56.400 0.084 0.000 0.800 269 E CB -0.378 29.363 29.700 0.069 0.000 0.746 269 E HN 0.786 nan 8.360 nan 0.000 0.452 270 Q N -0.024 119.818 119.800 0.070 0.000 2.124 270 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 270 Q C 2.288 178.240 176.000 -0.080 0.000 0.977 270 Q CA 1.033 56.834 55.803 -0.005 0.000 0.850 270 Q CB -0.088 28.665 28.738 0.024 0.000 0.901 270 Q HN 0.258 nan 8.270 nan 0.000 0.429 271 I N -0.075 120.488 120.570 -0.012 0.000 2.252 271 I HA -0.261 3.910 4.170 0.000 0.000 0.245 271 I C 2.510 178.434 176.117 -0.322 0.000 1.102 271 I CA 0.945 62.176 61.300 -0.116 0.000 1.385 271 I CB -0.248 37.792 38.000 0.066 0.000 1.064 271 I HN 0.112 nan 8.210 nan 0.000 0.414 272 R N 0.915 121.255 120.500 -0.267 0.000 2.091 272 R HA -0.207 4.133 4.340 0.000 0.000 0.238 272 R C 1.758 177.859 176.300 -0.331 0.000 1.136 272 R CA 2.034 57.879 56.100 -0.425 0.000 0.959 272 R CB -0.254 29.987 30.300 -0.100 0.000 0.856 272 R HN 0.318 nan 8.270 nan 0.000 0.437 273 D N -0.202 120.092 120.400 -0.177 0.000 2.117 273 D HA -0.174 4.466 4.640 0.000 0.000 0.198 273 D C 1.562 177.767 176.300 -0.158 0.000 0.982 273 D CA 1.093 55.010 54.000 -0.137 0.000 0.828 273 D CB -0.373 40.382 40.800 -0.074 0.000 0.967 273 D HN 0.244 nan 8.370 nan 0.000 0.464 274 F N 1.518 121.289 119.950 -0.298 0.000 2.113 274 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 274 F C 2.120 177.716 175.800 -0.339 0.000 1.103 274 F CA 1.734 59.556 58.000 -0.296 0.000 1.248 274 F CB -0.195 38.606 39.000 -0.331 0.000 0.999 274 F HN -0.067 nan 8.300 nan 0.000 0.475 275 A N -0.131 122.396 122.820 -0.488 0.000 1.872 275 A HA -0.008 4.312 4.320 0.000 0.000 0.214 275 A C 2.155 179.438 177.584 -0.502 0.000 1.187 275 A CA 1.803 53.461 52.037 -0.632 0.000 0.614 275 A CB -1.153 17.393 19.000 -0.757 0.000 0.826 275 A HN 0.284 nan 8.150 nan 0.000 0.442 276 V N -0.053 119.594 119.914 -0.444 0.000 2.992 276 V HA -0.008 4.112 4.120 0.000 0.000 0.250 276 V C 1.683 177.631 176.094 -0.244 0.000 1.090 276 V CA 1.425 63.550 62.300 -0.293 0.000 1.101 276 V CB -0.329 31.363 31.823 -0.219 0.000 0.743 276 V HN 0.515 nan 8.190 nan 0.000 0.468 277 E N -0.147 119.908 120.200 -0.242 0.000 2.526 277 E HA 0.402 4.752 4.350 0.000 0.000 0.208 277 E C 1.404 177.895 176.600 -0.182 0.000 0.997 277 E CA 0.647 56.941 56.400 -0.177 0.000 0.961 277 E CB 0.700 30.321 29.700 -0.132 0.000 1.030 277 E HN 0.390 nan 8.360 nan 0.000 0.483 278 A N 1.853 124.507 122.820 -0.277 0.000 2.979 278 A HA -0.212 4.108 4.320 0.000 0.000 0.260 278 A C 0.365 177.848 177.584 -0.168 0.000 1.282 278 A CA 0.908 52.780 52.037 -0.274 0.000 0.971 278 A CB -1.502 17.399 19.000 -0.165 0.000 1.124 278 A HN 0.120 nan 8.150 nan 0.000 0.826 279 R N -0.122 120.302 120.500 -0.128 0.000 2.543 279 R HA 0.548 4.888 4.340 0.000 0.000 0.277 279 R C 0.563 176.868 176.300 0.008 0.000 1.074 279 R CA 0.523 56.593 56.100 -0.050 0.000 1.076 279 R CB 0.113 30.388 30.300 -0.043 0.000 0.993 279 R HN 1.061 nan 8.270 nan 0.000 0.459 280 A N 3.707 126.545 122.820 0.029 0.000 2.354 280 A HA 0.397 4.717 4.320 0.000 0.000 0.269 280 A C -0.038 177.565 177.584 0.032 0.000 1.109 280 A CA -0.569 51.513 52.037 0.074 0.000 0.800 280 A CB 0.397 19.426 19.000 0.048 0.000 1.045 280 A HN 0.401 nan 8.150 nan 0.000 0.489 281 L N 1.507 122.730 121.223 0.001 0.000 2.439 281 L HA 0.386 4.726 4.340 0.000 0.000 0.259 281 L C 1.256 178.104 176.870 -0.038 0.000 1.129 281 L CA 0.130 54.888 54.840 -0.136 0.000 0.803 281 L CB 0.863 42.655 42.059 -0.446 0.000 1.161 281 L HN 0.889 nan 8.230 nan 0.000 0.462 282 S N 0.120 115.826 115.700 0.010 0.000 2.617 282 S HA 0.373 4.843 4.470 0.000 0.000 0.259 282 S C 0.920 175.554 174.600 0.056 0.000 1.301 282 S CA 0.095 58.320 58.200 0.041 0.000 0.984 282 S CB 0.379 63.612 63.200 0.054 0.000 0.954 282 S HN 0.650 nan 8.310 nan 0.000 0.572 283 E N -0.732 119.488 120.200 0.033 0.000 2.489 283 E HA 0.179 4.529 4.350 0.000 0.000 0.193 283 E C 1.922 178.529 176.600 0.012 0.000 1.057 283 E CA 0.638 57.050 56.400 0.021 0.000 0.866 283 E CB -0.939 28.765 29.700 0.007 0.000 0.916 283 E HN 0.808 nan 8.360 nan 0.000 0.500 284 R N -0.425 120.087 120.500 0.020 0.000 2.276 284 R HA 0.401 4.741 4.340 0.000 0.000 0.196 284 R C 0.787 177.060 176.300 -0.045 0.000 0.961 284 R CA 0.392 56.483 56.100 -0.015 0.000 1.024 284 R CB -0.955 29.339 30.300 -0.011 0.000 0.940 284 R HN 0.498 nan 8.270 nan 0.000 0.480 285 F N 2.235 122.104 119.950 -0.134 0.000 2.495 285 F HA 0.415 4.942 4.527 -0.000 0.000 0.365 285 F C 0.383 176.040 175.800 -0.239 0.000 1.090 285 F CA 0.247 58.136 58.000 -0.184 0.000 1.235 285 F CB 1.117 40.016 39.000 -0.168 0.000 1.119 285 F HN 0.219 nan 8.300 nan 0.000 0.562 286 S N 5.502 120.413 115.700 -1.315 0.000 2.537 286 S HA 0.397 4.867 4.470 0.000 0.000 0.271 286 S C -0.628 173.215 174.600 -1.262 0.000 1.148 286 S CA -0.948 56.633 58.200 -1.032 0.000 0.868 286 S CB 1.492 64.373 63.200 -0.532 0.000 1.115 286 S HN 0.590 nan 8.310 nan 0.000 0.461 287 L N 2.177 122.918 121.223 -0.804 0.000 2.558 287 L HA 0.240 4.581 4.340 0.000 0.000 0.225 287 L C 2.306 178.943 176.870 -0.388 0.000 1.128 287 L CA 1.948 56.456 54.840 -0.553 0.000 0.868 287 L CB -0.426 41.550 42.059 -0.138 0.000 1.006 287 L HN 1.087 nan 8.230 nan 0.000 0.454 288 T N -7.028 107.315 114.554 -0.351 0.000 2.971 288 T HA 0.133 4.483 4.350 0.000 0.000 0.252 288 T C 0.965 175.617 174.700 -0.081 0.000 1.022 288 T CA 0.088 62.144 62.100 -0.073 0.000 0.980 288 T CB 0.079 68.940 68.868 -0.011 0.000 1.044 288 T HN 0.022 nan 8.240 nan 0.000 0.501 289 S N 1.293 116.789 115.700 -0.340 0.000 2.423 289 S HA 0.560 5.030 4.470 0.000 0.000 0.317 289 S C -1.118 173.261 174.600 -0.368 0.000 1.065 289 S CA -1.013 57.054 58.200 -0.221 0.000 1.111 289 S CB -0.190 62.881 63.200 -0.215 0.000 0.968 289 S HN 0.447 nan 8.310 nan 0.000 0.474 290 W N 0.000 121.212 121.300 -0.147 0.000 2.388 290 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 290 W CA 0.000 57.255 57.345 -0.151 0.000 1.226 290 W CB 0.000 29.374 29.460 -0.143 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535