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 3bm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDALELLINR RSASRLAEPA PTGEQLQNIL RAGMRAPDHK SMQPWHFFVI DATA SEQUENCE EGEGRERFSA VLEQGAIAAG SDDKAIDKAR NAPFRAPLII TVVAKCEENH DATA SEQUENCE KVPRWEQEMS AGCAVMAMQM AAVAQGFGGI WRSGALTESP VVREAFGCRE DATA SEQUENCE QDKIVGFLYL GTPQLXXXXX XNVPDPTPFV TYF 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 D N 2.419 122.817 120.400 -0.003 0.000 2.351 2 D HA 0.545 4.145 4.640 -1.735 0.000 0.251 2 D C 0.971 177.271 176.300 -0.001 0.000 1.137 2 D CA 0.883 54.883 54.000 -0.001 0.000 0.879 2 D CB 1.699 42.499 40.800 -0.000 0.000 1.181 2 D HN 0.621 nan 8.370 nan 0.000 0.448 3 A N 4.630 127.449 122.820 -0.001 0.000 1.865 3 A HA -0.155 3.125 4.320 -1.735 0.000 0.217 3 A C 2.072 179.657 177.584 0.001 0.000 1.191 3 A CA 0.833 52.870 52.037 -0.001 0.000 0.623 3 A CB -0.828 18.172 19.000 -0.001 0.000 0.826 3 A HN 0.711 nan 8.150 nan 0.000 0.444 4 L N -0.225 121.000 121.223 0.003 0.000 2.042 4 L HA -0.182 3.117 4.340 -1.735 0.000 0.210 4 L C 2.350 179.223 176.870 0.005 0.000 1.076 4 L CA 2.355 57.197 54.840 0.005 0.000 0.749 4 L CB -1.087 40.975 42.059 0.006 0.000 0.893 4 L HN 0.435 nan 8.230 nan 0.000 0.432 5 E N -0.130 120.072 120.200 0.004 0.000 2.058 5 E HA -0.264 3.046 4.350 -1.735 0.000 0.194 5 E C 2.143 178.745 176.600 0.005 0.000 0.997 5 E CA 1.316 57.718 56.400 0.004 0.000 0.801 5 E CB -0.441 29.261 29.700 0.003 0.000 0.746 5 E HN 0.431 nan 8.360 nan 0.000 0.450 6 L N 0.962 122.187 121.223 0.003 0.000 2.013 6 L HA -0.203 3.096 4.340 -1.735 0.000 0.212 6 L C 2.327 179.201 176.870 0.006 0.000 1.073 6 L CA 1.574 56.417 54.840 0.004 0.000 0.753 6 L CB -0.554 41.506 42.059 0.002 0.000 0.890 6 L HN 0.074 nan 8.230 nan 0.000 0.432 7 L N -1.047 120.180 121.223 0.005 0.000 2.027 7 L HA -0.214 3.085 4.340 -1.735 0.000 0.206 7 L C 2.498 179.372 176.870 0.007 0.000 1.074 7 L CA 1.495 56.339 54.840 0.006 0.000 0.745 7 L CB -0.482 41.581 42.059 0.005 0.000 0.898 7 L HN 0.252 nan 8.230 nan 0.000 0.433 8 I N -0.157 120.418 120.570 0.008 0.000 2.614 8 I HA -0.231 2.898 4.170 -1.735 0.000 0.258 8 I C 1.054 177.176 176.117 0.009 0.000 1.189 8 I CA 1.429 62.735 61.300 0.009 0.000 1.462 8 I CB -0.270 37.737 38.000 0.011 0.000 1.092 8 I HN 0.388 nan 8.210 nan 0.000 0.442 9 N N -0.095 118.610 118.700 0.009 0.000 2.187 9 N HA 0.096 3.795 4.740 -1.735 0.000 0.212 9 N C 0.429 175.945 175.510 0.010 0.000 1.152 9 N CA -0.320 52.735 53.050 0.009 0.000 0.872 9 N CB 0.418 38.910 38.487 0.008 0.000 1.025 9 N HN 0.101 nan 8.380 nan 0.000 0.514 10 R N 2.434 122.941 120.500 0.011 0.000 2.523 10 R HA 0.012 3.311 4.340 -1.735 0.000 0.281 10 R C -0.168 176.143 176.300 0.018 0.000 0.969 10 R CA 0.814 56.924 56.100 0.016 0.000 1.093 10 R CB 0.355 30.666 30.300 0.018 0.000 0.917 10 R HN 0.219 nan 8.270 nan 0.000 0.408 11 R N 2.007 122.521 120.500 0.024 0.000 2.668 11 R HA 0.264 3.563 4.340 -1.735 0.000 0.272 11 R C -1.448 174.876 176.300 0.039 0.000 1.019 11 R CA -0.593 55.523 56.100 0.026 0.000 0.894 11 R CB 1.939 32.252 30.300 0.021 0.000 1.228 11 R HN 0.610 nan 8.270 nan 0.000 0.460 12 S N 1.150 116.876 115.700 0.042 0.000 2.525 12 S HA 0.671 4.101 4.470 -1.735 0.000 0.290 12 S C -0.831 173.799 174.600 0.050 0.000 1.152 12 S CA -0.654 57.582 58.200 0.059 0.000 1.072 12 S CB 1.729 64.970 63.200 0.068 0.000 1.027 12 S HN 0.645 nan 8.310 nan 0.000 0.500 13 A N 1.592 124.449 122.820 0.061 0.000 2.303 13 A HA 0.615 3.894 4.320 -1.735 0.000 0.320 13 A C 0.854 178.474 177.584 0.059 0.000 1.192 13 A CA -0.674 51.395 52.037 0.055 0.000 0.821 13 A CB 0.785 19.822 19.000 0.062 0.000 1.188 13 A HN 0.830 nan 8.150 nan 0.000 0.492 14 S N 2.114 117.837 115.700 0.038 0.000 2.497 14 S HA 0.106 3.535 4.470 -1.735 0.000 0.221 14 S C 0.682 175.301 174.600 0.032 0.000 1.037 14 S CA -0.056 58.157 58.200 0.021 0.000 0.920 14 S CB -0.010 63.185 63.200 -0.008 0.000 0.800 14 S HN 0.663 nan 8.310 nan 0.000 0.505 15 R N 1.618 122.142 120.500 0.039 0.000 2.308 15 R HA 0.529 3.829 4.340 -1.735 0.000 0.325 15 R C -1.097 175.243 176.300 0.066 0.000 1.161 15 R CA -0.019 56.109 56.100 0.047 0.000 1.022 15 R CB 0.285 30.606 30.300 0.036 0.000 1.091 15 R HN 0.365 nan 8.270 nan 0.000 0.497 16 L N 1.529 122.804 121.223 0.087 0.000 2.333 16 L HA 0.865 4.164 4.340 -1.735 0.000 0.269 16 L C -0.112 176.822 176.870 0.106 0.000 1.010 16 L CA -0.886 54.019 54.840 0.107 0.000 0.818 16 L CB 2.026 44.167 42.059 0.137 0.000 1.306 16 L HN 0.588 nan 8.230 nan 0.000 0.430 17 A N 0.582 123.466 122.820 0.107 0.000 2.588 17 A HA 0.602 3.881 4.320 -1.735 0.000 0.290 17 A C -1.254 176.395 177.584 0.108 0.000 1.136 17 A CA -0.700 51.396 52.037 0.098 0.000 0.681 17 A CB 1.316 20.362 19.000 0.077 0.000 1.282 17 A HN 0.568 nan 8.150 nan 0.000 0.421 18 E N 1.350 121.606 120.200 0.093 0.000 2.418 18 E HA 0.284 3.594 4.350 -1.735 0.000 0.261 18 E C -2.041 174.625 176.600 0.110 0.000 1.070 18 E CA -0.842 55.615 56.400 0.096 0.000 0.931 18 E CB 0.218 29.961 29.700 0.073 0.000 0.954 18 E HN 0.481 nan 8.360 nan 0.000 0.439 19 P HA 0.262 nan 4.420 nan 0.000 0.279 19 P C -1.150 176.274 177.300 0.206 0.000 1.252 19 P CA -0.430 62.767 63.100 0.162 0.000 0.811 19 P CB 1.070 32.881 31.700 0.184 0.000 1.035 20 A N 2.742 125.597 122.820 0.059 0.000 2.281 20 A HA 0.684 3.963 4.320 -1.735 0.000 0.329 20 A C -2.427 174.923 177.584 -0.391 0.000 1.122 20 A CA -1.989 49.977 52.037 -0.117 0.000 0.850 20 A CB -0.525 18.418 19.000 -0.095 0.000 1.207 20 A HN 0.371 nan 8.150 nan 0.000 0.495 21 P HA 0.277 nan 4.420 nan 0.000 0.268 21 P C -0.140 176.933 177.300 -0.378 0.000 1.204 21 P CA 0.457 62.974 63.100 -0.972 0.000 0.768 21 P CB 0.817 31.951 31.700 -0.942 0.000 0.842 22 T N -1.016 113.410 114.554 -0.212 0.000 2.787 22 T HA 0.678 3.987 4.350 -1.735 0.000 0.297 22 T C 0.511 175.174 174.700 -0.061 0.000 1.221 22 T CA -0.116 61.919 62.100 -0.108 0.000 1.006 22 T CB 1.317 70.151 68.868 -0.057 0.000 1.328 22 T HN 0.629 nan 8.240 nan 0.000 0.509 23 G N 1.130 109.904 108.800 -0.043 0.000 2.634 23 G HA2 -0.301 2.618 3.960 -1.735 0.000 0.309 23 G HA3 -0.301 2.618 3.960 -1.735 0.000 0.309 23 G C 0.774 175.656 174.900 -0.031 0.000 1.265 23 G CA 0.809 45.894 45.100 -0.026 0.000 0.998 23 G HN 0.874 nan 8.290 nan 0.000 0.551 24 E N 0.690 120.880 120.200 -0.016 0.000 2.150 24 E HA -0.078 3.231 4.350 -1.735 0.000 0.193 24 E C 2.775 179.363 176.600 -0.021 0.000 0.985 24 E CA 1.488 57.878 56.400 -0.016 0.000 0.814 24 E CB -0.294 29.405 29.700 -0.003 0.000 0.752 24 E HN 0.719 nan 8.360 nan 0.000 0.466 25 Q N 0.078 119.872 119.800 -0.009 0.000 2.124 25 Q HA -0.138 3.161 4.340 -1.735 0.000 0.202 25 Q C 2.248 178.198 176.000 -0.083 0.000 0.977 25 Q CA 0.828 56.629 55.803 -0.003 0.000 0.850 25 Q CB -0.162 28.621 28.738 0.074 0.000 0.901 25 Q HN 0.151 nan 8.270 nan 0.000 0.429 26 L N 0.873 122.024 121.223 -0.120 0.000 2.072 26 L HA -0.143 3.156 4.340 -1.735 0.000 0.205 26 L C 2.116 178.908 176.870 -0.130 0.000 1.079 26 L CA 1.712 56.457 54.840 -0.157 0.000 0.752 26 L CB -0.425 41.544 42.059 -0.150 0.000 0.906 26 L HN 0.077 nan 8.230 nan 0.000 0.436 27 Q N -0.163 119.583 119.800 -0.091 0.000 2.170 27 Q HA -0.174 3.125 4.340 -1.735 0.000 0.203 27 Q C 2.057 178.006 176.000 -0.085 0.000 0.976 27 Q CA 1.763 57.518 55.803 -0.079 0.000 0.858 27 Q CB -0.579 28.130 28.738 -0.049 0.000 0.907 27 Q HN 0.714 nan 8.270 nan 0.000 0.433 28 N N 0.152 118.807 118.700 -0.074 0.000 2.166 28 N HA -0.084 3.615 4.740 -1.735 0.000 0.186 28 N C 1.914 177.360 175.510 -0.107 0.000 1.019 28 N CA 0.678 53.687 53.050 -0.069 0.000 0.856 28 N CB -0.039 38.425 38.487 -0.039 0.000 0.993 28 N HN 0.182 nan 8.380 nan 0.000 0.426 29 I N 1.010 121.498 120.570 -0.137 0.000 2.202 29 I HA -0.251 2.879 4.170 -1.735 0.000 0.242 29 I C 1.961 177.910 176.117 -0.280 0.000 1.091 29 I CA 1.019 62.203 61.300 -0.193 0.000 1.368 29 I CB -0.250 37.624 38.000 -0.210 0.000 1.058 29 I HN 0.139 nan 8.210 nan 0.000 0.410 30 L N 0.165 121.221 121.223 -0.278 0.000 2.083 30 L HA -0.194 3.106 4.340 -1.735 0.000 0.209 30 L C 2.725 179.441 176.870 -0.257 0.000 1.083 30 L CA 1.334 55.964 54.840 -0.349 0.000 0.752 30 L CB -0.546 41.389 42.059 -0.206 0.000 0.899 30 L HN 0.175 nan 8.230 nan 0.000 0.433 31 R N -0.304 120.101 120.500 -0.158 0.000 2.092 31 R HA -0.090 3.210 4.340 -1.735 0.000 0.231 31 R C 2.457 178.678 176.300 -0.131 0.000 1.119 31 R CA 1.124 57.163 56.100 -0.101 0.000 0.970 31 R CB -0.372 29.891 30.300 -0.062 0.000 0.864 31 R HN 0.349 nan 8.270 nan 0.000 0.440 32 A N 0.678 123.396 122.820 -0.169 0.000 1.902 32 A HA -0.093 3.186 4.320 -1.735 0.000 0.217 32 A C 2.362 179.804 177.584 -0.236 0.000 1.181 32 A CA 1.754 53.690 52.037 -0.167 0.000 0.623 32 A CB -1.143 17.759 19.000 -0.164 0.000 0.818 32 A HN 0.461 nan 8.150 nan 0.000 0.443 33 G N -0.636 107.937 108.800 -0.379 0.000 2.442 33 G HA2 -0.255 2.664 3.960 -1.735 0.000 0.219 33 G HA3 -0.255 2.664 3.960 -1.735 0.000 0.219 33 G C 1.555 176.157 174.900 -0.496 0.000 1.141 33 G CA 1.184 45.963 45.100 -0.534 0.000 0.763 33 G HN 0.486 nan 8.290 nan 0.000 0.554 34 M N 0.027 119.424 119.600 -0.339 0.000 2.549 34 M HA 0.074 3.513 4.480 -1.735 0.000 0.260 34 M C 1.918 178.219 176.300 0.000 0.000 1.076 34 M CA 0.609 55.787 55.300 -0.202 0.000 1.090 34 M CB 0.075 32.706 32.600 0.051 0.000 1.418 34 M HN 0.022 nan 8.290 nan 0.000 0.486 35 R N 0.022 120.487 120.500 -0.059 0.000 2.334 35 R HA 0.321 3.620 4.340 -1.735 0.000 0.216 35 R C 0.409 176.715 176.300 0.009 0.000 0.905 35 R CA -0.004 56.098 56.100 0.003 0.000 1.064 35 R CB -0.445 29.843 30.300 -0.020 0.000 1.046 35 R HN 0.203 nan 8.270 nan 0.000 0.508 36 A N 2.888 125.693 122.820 -0.025 0.000 2.507 36 A HA 0.242 3.521 4.320 -1.735 0.000 0.235 36 A C -1.947 175.694 177.584 0.095 0.000 1.070 36 A CA -0.763 51.278 52.037 0.006 0.000 0.768 36 A CB -0.291 18.681 19.000 -0.046 0.000 1.011 36 A HN -0.029 nan 8.150 nan 0.000 0.502 37 P HA 0.171 nan 4.420 nan 0.000 0.266 37 P C -0.805 176.572 177.300 0.128 0.000 1.193 37 P CA 0.571 63.717 63.100 0.077 0.000 0.770 37 P CB 0.395 32.125 31.700 0.049 0.000 0.836 38 D N 1.051 121.519 120.400 0.114 0.000 2.319 38 D HA 0.055 3.654 4.640 -1.735 0.000 0.237 38 D C -1.047 175.325 176.300 0.120 0.000 1.353 38 D CA -0.431 53.651 54.000 0.137 0.000 0.992 38 D CB -0.007 40.903 40.800 0.183 0.000 1.368 38 D HN 0.249 nan 8.370 nan 0.000 0.564 39 H N 4.431 123.489 119.070 -0.020 0.000 3.145 39 H HA 0.118 3.634 4.556 -1.733 0.000 0.288 39 H C 0.582 175.893 175.328 -0.027 0.000 0.969 39 H CA 1.037 57.057 56.048 -0.047 0.000 1.444 39 H CB 0.412 30.111 29.762 -0.104 0.000 1.500 39 H HN 0.365 nan 8.280 nan 0.000 0.552 40 K N 2.224 122.798 120.400 0.290 0.000 3.500 40 K HA -0.214 3.065 4.320 -1.735 0.000 0.313 40 K C 0.125 176.775 176.600 0.084 0.000 1.338 40 K CA 0.962 57.331 56.287 0.137 0.000 0.963 40 K CB -1.924 30.622 32.500 0.075 0.000 1.267 40 K HN 0.787 nan 8.250 nan 0.000 0.448 41 S N -0.819 114.920 115.700 0.064 0.000 3.697 41 S HA -0.212 3.217 4.470 -1.735 0.000 0.388 41 S C 0.952 175.517 174.600 -0.058 0.000 0.941 41 S CA 1.254 59.464 58.200 0.016 0.000 1.247 41 S CB -1.014 62.198 63.200 0.020 0.000 0.904 41 S HN 0.421 nan 8.310 nan 0.000 0.518 42 M N -0.208 119.332 119.600 -0.100 0.000 2.509 42 M HA 0.091 3.530 4.480 -1.735 0.000 0.250 42 M C 0.916 176.994 176.300 -0.371 0.000 1.132 42 M CA 0.435 55.619 55.300 -0.193 0.000 1.080 42 M CB -0.029 32.473 32.600 -0.163 0.000 1.408 42 M HN 0.449 nan 8.290 nan 0.000 0.484 43 Q N 0.828 120.340 119.800 -0.481 0.000 2.439 43 Q HA -0.145 3.154 4.340 -1.735 0.000 0.325 43 Q C -2.004 173.108 176.000 -1.480 0.000 1.372 43 Q CA -0.149 54.949 55.803 -1.175 0.000 0.909 43 Q CB -1.507 26.660 28.738 -0.952 0.000 1.167 43 Q HN 0.358 nan 8.270 nan 0.000 0.418 44 P HA -0.031 nan 4.420 nan 0.000 0.226 44 P C -0.511 176.531 177.300 -0.430 0.000 1.783 44 P CA 0.594 63.342 63.100 -0.586 0.000 0.980 44 P CB -0.767 30.780 31.700 -0.256 0.000 1.967 45 W N -0.032 121.199 121.300 -0.116 0.000 3.161 45 W HA 0.431 4.050 4.660 -1.735 0.000 0.314 45 W C -1.977 174.318 176.519 -0.373 0.000 1.245 45 W CA -0.782 56.452 57.345 -0.186 0.000 1.191 45 W CB 0.520 29.886 29.460 -0.157 0.000 1.392 45 W HN 0.062 nan 8.180 nan 0.000 0.568 46 H N 0.385 119.360 119.070 -0.159 0.000 2.894 46 H HA 0.619 4.134 4.556 -1.735 0.000 0.367 46 H C -1.751 173.325 175.328 -0.420 0.000 1.144 46 H CA -0.662 55.137 56.048 -0.415 0.000 1.180 46 H CB 1.971 31.596 29.762 -0.228 0.000 1.758 46 H HN 0.320 nan 8.280 nan 0.000 0.541 47 F N 3.889 123.467 119.950 -0.620 0.000 2.469 47 F HA 0.445 3.931 4.527 -1.735 0.000 0.332 47 F C -0.773 174.708 175.800 -0.532 0.000 1.103 47 F CA -0.878 56.877 58.000 -0.408 0.000 0.979 47 F CB 1.302 40.097 39.000 -0.342 0.000 1.137 47 F HN 0.327 nan 8.300 nan 0.000 0.463 48 F N 2.116 122.125 119.950 0.098 0.000 2.427 48 F HA 0.459 3.945 4.527 -1.735 0.000 0.348 48 F C -0.386 175.418 175.800 0.007 0.000 1.125 48 F CA -1.028 57.036 58.000 0.106 0.000 0.989 48 F CB 1.605 40.758 39.000 0.256 0.000 1.165 48 F HN 0.045 nan 8.300 nan 0.000 0.442 49 V N 5.720 125.705 119.914 0.118 0.000 2.432 49 V HA 0.303 3.382 4.120 -1.735 0.000 0.271 49 V C 0.142 176.251 176.094 0.024 0.000 1.046 49 V CA -0.359 61.952 62.300 0.018 0.000 0.945 49 V CB 0.945 32.755 31.823 -0.022 0.000 0.992 49 V HN 0.501 nan 8.190 nan 0.000 0.471 50 I N 5.612 126.155 120.570 -0.046 0.000 2.437 50 I HA 0.503 3.632 4.170 -1.735 0.000 0.279 50 I C -0.108 175.975 176.117 -0.057 0.000 1.028 50 I CA -0.169 61.091 61.300 -0.067 0.000 1.142 50 I CB 1.186 39.062 38.000 -0.206 0.000 1.266 50 I HN 0.602 nan 8.210 nan 0.000 0.461 51 E N 5.538 125.728 120.200 -0.016 0.000 2.369 51 E HA 0.575 3.884 4.350 -1.735 0.000 0.270 51 E C 0.516 177.135 176.600 0.032 0.000 0.909 51 E CA 0.105 56.504 56.400 -0.002 0.000 0.775 51 E CB 2.255 31.944 29.700 -0.018 0.000 1.270 51 E HN 0.607 nan 8.360 nan 0.000 0.445 52 G N 3.779 112.609 108.800 0.050 0.000 2.684 52 G HA2 -0.451 2.469 3.960 -1.735 0.000 0.332 52 G HA3 -0.451 2.469 3.960 -1.735 0.000 0.332 52 G C 0.933 175.888 174.900 0.092 0.000 1.306 52 G CA 1.005 46.147 45.100 0.070 0.000 1.002 52 G HN 0.709 nan 8.290 nan 0.000 0.545 53 E N 0.656 120.901 120.200 0.075 0.000 2.147 53 E HA -0.158 3.151 4.350 -1.735 0.000 0.199 53 E C 2.720 179.373 176.600 0.088 0.000 1.005 53 E CA 1.254 57.703 56.400 0.081 0.000 0.810 53 E CB -0.664 29.069 29.700 0.055 0.000 0.736 53 E HN 0.692 nan 8.360 nan 0.000 0.460 54 G N 1.278 110.120 108.800 0.070 0.000 2.469 54 G HA2 -0.326 2.594 3.960 -1.735 0.000 0.220 54 G HA3 -0.326 2.594 3.960 -1.735 0.000 0.220 54 G C 1.466 176.427 174.900 0.101 0.000 1.136 54 G CA 0.837 45.976 45.100 0.065 0.000 0.759 54 G HN 0.161 nan 8.290 nan 0.000 0.562 55 R N 0.099 120.668 120.500 0.114 0.000 2.105 55 R HA -0.067 3.232 4.340 -1.735 0.000 0.239 55 R C 2.462 178.826 176.300 0.107 0.000 1.135 55 R CA 1.235 57.406 56.100 0.118 0.000 0.967 55 R CB -0.194 30.180 30.300 0.125 0.000 0.861 55 R HN 0.359 nan 8.270 nan 0.000 0.442 56 E N 0.500 120.819 120.200 0.198 0.000 2.031 56 E HA -0.215 3.095 4.350 -1.735 0.000 0.193 56 E C 1.983 178.651 176.600 0.114 0.000 0.994 56 E CA 1.020 57.550 56.400 0.216 0.000 0.800 56 E CB -0.235 29.571 29.700 0.176 0.000 0.752 56 E HN 0.298 nan 8.360 nan 0.000 0.447 57 R N 0.046 120.602 120.500 0.093 0.000 2.073 57 R HA -0.164 3.135 4.340 -1.735 0.000 0.234 57 R C 2.346 178.693 176.300 0.078 0.000 1.134 57 R CA 1.308 57.444 56.100 0.060 0.000 0.952 57 R CB -0.461 29.863 30.300 0.040 0.000 0.850 57 R HN 0.100 nan 8.270 nan 0.000 0.433 58 F N 1.238 121.134 119.950 -0.089 0.000 2.161 58 F HA -0.172 3.314 4.527 -1.735 0.000 0.300 58 F C 2.434 178.147 175.800 -0.144 0.000 1.089 58 F CA 1.717 59.644 58.000 -0.121 0.000 1.282 58 F CB -0.922 38.006 39.000 -0.119 0.000 1.010 58 F HN 0.075 nan 8.300 nan 0.000 0.485 59 S N 0.131 115.700 115.700 -0.219 0.000 2.353 59 S HA -0.184 3.245 4.470 -1.735 0.000 0.222 59 S C 2.398 176.893 174.600 -0.176 0.000 1.035 59 S CA 1.528 59.536 58.200 -0.319 0.000 1.025 59 S CB -0.917 62.190 63.200 -0.154 0.000 0.902 59 S HN 0.512 nan 8.310 nan 0.000 0.440 60 A N 0.757 123.538 122.820 -0.064 0.000 1.908 60 A HA -0.039 3.240 4.320 -1.735 0.000 0.218 60 A C 2.348 179.898 177.584 -0.057 0.000 1.181 60 A CA 1.938 53.953 52.037 -0.037 0.000 0.627 60 A CB -1.067 17.930 19.000 -0.004 0.000 0.818 60 A HN 0.482 nan 8.150 nan 0.000 0.445 61 V N 0.054 119.929 119.914 -0.064 0.000 2.307 61 V HA -0.247 2.833 4.120 -1.735 0.000 0.245 61 V C 2.555 178.605 176.094 -0.072 0.000 1.045 61 V CA 1.899 64.169 62.300 -0.050 0.000 1.024 61 V CB -0.796 31.015 31.823 -0.020 0.000 0.651 61 V HN 0.567 nan 8.190 nan 0.000 0.449 62 L N -0.051 121.066 121.223 -0.178 0.000 2.046 62 L HA -0.207 3.092 4.340 -1.735 0.000 0.208 62 L C 2.640 179.435 176.870 -0.124 0.000 1.077 62 L CA 2.096 56.811 54.840 -0.207 0.000 0.747 62 L CB -0.597 41.190 42.059 -0.453 0.000 0.896 62 L HN 0.462 nan 8.230 nan 0.000 0.432 63 E N 0.195 120.325 120.200 -0.116 0.000 2.077 63 E HA -0.309 3.000 4.350 -1.735 0.000 0.193 63 E C 2.191 178.769 176.600 -0.037 0.000 0.989 63 E CA 1.409 57.770 56.400 -0.065 0.000 0.800 63 E CB -0.022 29.650 29.700 -0.046 0.000 0.746 63 E HN 0.471 nan 8.360 nan 0.000 0.452 64 Q N -0.141 119.638 119.800 -0.034 0.000 2.050 64 Q HA -0.139 3.160 4.340 -1.735 0.000 0.202 64 Q C 2.149 178.144 176.000 -0.008 0.000 0.980 64 Q CA 1.849 57.642 55.803 -0.017 0.000 0.840 64 Q CB -0.418 28.310 28.738 -0.017 0.000 0.898 64 Q HN 0.373 nan 8.270 nan 0.000 0.424 65 G N 0.263 109.060 108.800 -0.006 0.000 2.440 65 G HA2 -0.268 2.651 3.960 -1.735 0.000 0.218 65 G HA3 -0.268 2.651 3.960 -1.735 0.000 0.218 65 G C 1.452 176.359 174.900 0.013 0.000 1.154 65 G CA 0.957 46.066 45.100 0.015 0.000 0.767 65 G HN 0.517 nan 8.290 nan 0.000 0.552 66 A N 0.895 123.714 122.820 -0.002 0.000 1.877 66 A HA 0.025 3.305 4.320 -1.735 0.000 0.216 66 A C 2.408 179.993 177.584 0.003 0.000 1.186 66 A CA 1.366 53.403 52.037 -0.000 0.000 0.620 66 A CB -0.408 18.584 19.000 -0.013 0.000 0.822 66 A HN 0.372 nan 8.150 nan 0.000 0.443 67 I N -0.061 120.508 120.570 -0.002 0.000 2.118 67 I HA -0.348 2.781 4.170 -1.735 0.000 0.241 67 I C 2.965 179.085 176.117 0.005 0.000 1.070 67 I CA 1.384 62.684 61.300 0.001 0.000 1.327 67 I CB -0.453 37.546 38.000 -0.001 0.000 1.034 67 I HN 0.361 nan 8.210 nan 0.000 0.405 68 A N 0.580 123.405 122.820 0.007 0.000 1.972 68 A HA -0.108 3.171 4.320 -1.735 0.000 0.219 68 A C 2.403 179.996 177.584 0.014 0.000 1.169 68 A CA 1.727 53.770 52.037 0.011 0.000 0.635 68 A CB -0.719 18.288 19.000 0.013 0.000 0.810 68 A HN 0.476 nan 8.150 nan 0.000 0.446 69 A N -1.754 121.076 122.820 0.017 0.000 2.206 69 A HA 0.380 3.659 4.320 -1.735 0.000 0.211 69 A C 1.831 179.424 177.584 0.015 0.000 1.158 69 A CA 1.275 53.324 52.037 0.020 0.000 0.761 69 A CB -0.948 18.067 19.000 0.025 0.000 0.801 69 A HN 1.912 nan 8.150 nan 0.000 0.473 70 G N -0.781 108.025 108.800 0.011 0.000 2.137 70 G HA2 -0.219 2.701 3.960 -1.735 0.000 0.237 70 G HA3 -0.219 2.701 3.960 -1.735 0.000 0.237 70 G C 0.283 175.188 174.900 0.008 0.000 1.002 70 G CA 0.323 45.429 45.100 0.009 0.000 0.702 70 G HN 0.641 nan 8.290 nan 0.000 0.515 71 S N 1.096 116.801 115.700 0.008 0.000 2.585 71 S HA 0.461 3.890 4.470 -1.735 0.000 0.273 71 S C 0.534 175.136 174.600 0.004 0.000 1.339 71 S CA 0.112 58.316 58.200 0.007 0.000 1.028 71 S CB 1.008 64.211 63.200 0.006 0.000 0.906 71 S HN 0.677 nan 8.310 nan 0.000 0.528 72 D N 0.543 120.946 120.400 0.004 0.000 2.358 72 D HA 0.132 3.732 4.640 -1.735 0.000 0.244 72 D C 0.512 176.813 176.300 0.002 0.000 1.163 72 D CA -0.612 53.390 54.000 0.003 0.000 0.945 72 D CB 0.302 41.103 40.800 0.003 0.000 1.152 72 D HN 0.278 nan 8.370 nan 0.000 0.451 73 D N -0.050 120.351 120.400 0.001 0.000 2.149 73 D HA -0.227 3.373 4.640 -1.735 0.000 0.194 73 D C 1.591 177.891 176.300 0.001 0.000 1.001 73 D CA 1.362 55.362 54.000 0.001 0.000 0.849 73 D CB -0.037 40.764 40.800 0.002 0.000 0.939 73 D HN 0.569 nan 8.370 nan 0.000 0.449 74 K N 0.619 121.019 120.400 0.001 0.000 2.032 74 K HA -0.155 3.124 4.320 -1.735 0.000 0.209 74 K C 2.070 178.670 176.600 -0.000 0.000 1.048 74 K CA 1.452 57.740 56.287 0.001 0.000 0.927 74 K CB -0.045 32.456 32.500 0.001 0.000 0.712 74 K HN 0.048 nan 8.250 nan 0.000 0.441 75 A N 1.153 123.973 122.820 -0.001 0.000 1.873 75 A HA -0.112 3.167 4.320 -1.735 0.000 0.215 75 A C 2.075 179.654 177.584 -0.008 0.000 1.186 75 A CA 1.419 53.455 52.037 -0.003 0.000 0.616 75 A CB -0.556 18.445 19.000 0.001 0.000 0.823 75 A HN 0.337 nan 8.150 nan 0.000 0.442 76 I N 0.050 120.616 120.570 -0.007 0.000 2.208 76 I HA -0.272 2.857 4.170 -1.735 0.000 0.245 76 I C 1.841 177.950 176.117 -0.013 0.000 1.097 76 I CA 1.619 62.912 61.300 -0.012 0.000 1.363 76 I CB -0.536 37.460 38.000 -0.007 0.000 1.051 76 I HN 0.235 nan 8.210 nan 0.000 0.413 77 D N 0.778 121.176 120.400 -0.004 0.000 2.117 77 D HA -0.194 3.405 4.640 -1.735 0.000 0.198 77 D C 2.113 178.415 176.300 0.003 0.000 0.982 77 D CA 1.150 55.153 54.000 0.004 0.000 0.828 77 D CB -0.191 40.614 40.800 0.008 0.000 0.967 77 D HN 0.236 nan 8.370 nan 0.000 0.464 78 K N 0.403 120.800 120.400 -0.005 0.000 2.097 78 K HA -0.066 3.213 4.320 -1.735 0.000 0.206 78 K C 1.935 178.512 176.600 -0.037 0.000 1.049 78 K CA 1.151 57.431 56.287 -0.011 0.000 0.933 78 K CB -0.006 32.487 32.500 -0.012 0.000 0.717 78 K HN 0.052 nan 8.250 nan 0.000 0.442 79 A N 1.552 124.340 122.820 -0.052 0.000 1.855 79 A HA -0.180 3.100 4.320 -1.735 0.000 0.215 79 A C 2.147 179.641 177.584 -0.150 0.000 1.191 79 A CA 1.576 53.550 52.037 -0.105 0.000 0.613 79 A CB -0.643 18.304 19.000 -0.089 0.000 0.829 79 A HN 0.399 nan 8.150 nan 0.000 0.442 80 R N -0.273 120.176 120.500 -0.085 0.000 2.105 80 R HA -0.146 3.154 4.340 -1.735 0.000 0.239 80 R C 1.135 177.429 176.300 -0.010 0.000 1.135 80 R CA 1.797 57.863 56.100 -0.057 0.000 0.967 80 R CB -0.255 30.054 30.300 0.014 0.000 0.861 80 R HN 0.522 nan 8.270 nan 0.000 0.442 81 N N 0.055 118.779 118.700 0.039 0.000 2.412 81 N HA 0.006 3.705 4.740 -1.735 0.000 0.184 81 N C 1.294 176.815 175.510 0.019 0.000 1.101 81 N CA 0.688 53.839 53.050 0.169 0.000 0.881 81 N CB 0.423 39.010 38.487 0.167 0.000 0.969 81 N HN 0.262 nan 8.380 nan 0.000 0.459 82 A N 2.527 125.277 122.820 -0.116 0.000 1.873 82 A HA -0.126 3.153 4.320 -1.735 0.000 0.218 82 A C -0.261 177.301 177.584 -0.035 0.000 1.193 82 A CA 1.551 53.530 52.037 -0.097 0.000 0.629 82 A CB -1.578 17.333 19.000 -0.149 0.000 0.826 82 A HN 0.164 nan 8.150 nan 0.000 0.447 83 P HA -0.134 nan 4.420 nan 0.000 0.219 83 P C 0.541 177.717 177.300 -0.207 0.000 1.146 83 P CA 0.923 63.846 63.100 -0.296 0.000 0.808 83 P CB -0.202 31.138 31.700 -0.601 0.000 0.779 84 F N -1.109 118.917 119.950 0.128 0.000 2.795 84 F HA 0.109 3.595 4.527 -1.734 0.000 0.303 84 F C 1.813 177.690 175.800 0.128 0.000 1.186 84 F CA 0.347 58.411 58.000 0.107 0.000 1.415 84 F CB -0.906 38.129 39.000 0.058 0.000 1.106 84 F HN -0.148 nan 8.300 nan 0.000 0.558 85 R N 0.287 120.958 120.500 0.284 0.000 2.297 85 R HA 0.437 3.736 4.340 -1.735 0.000 0.197 85 R C 0.343 176.801 176.300 0.263 0.000 0.943 85 R CA 0.451 56.686 56.100 0.225 0.000 1.038 85 R CB 0.140 30.503 30.300 0.105 0.000 0.957 85 R HN 0.177 nan 8.270 nan 0.000 0.484 86 A N 0.411 123.416 122.820 0.309 0.000 2.604 86 A HA 0.369 3.649 4.320 -1.735 0.000 0.295 86 A C -2.334 175.341 177.584 0.152 0.000 1.067 86 A CA -1.245 50.937 52.037 0.241 0.000 0.683 86 A CB 1.455 20.655 19.000 0.333 0.000 1.281 86 A HN -0.142 nan 8.150 nan 0.000 0.407 87 P HA 0.086 nan 4.420 nan 0.000 0.229 87 P C 0.076 177.389 177.300 0.021 0.000 1.160 87 P CA 0.828 63.971 63.100 0.073 0.000 0.777 87 P CB 0.083 31.821 31.700 0.063 0.000 0.814 88 L N -0.570 120.644 121.223 -0.014 0.000 2.472 88 L HA 0.554 3.853 4.340 -1.735 0.000 0.260 88 L C -1.598 175.184 176.870 -0.148 0.000 0.963 88 L CA -1.116 53.677 54.840 -0.079 0.000 0.829 88 L CB 2.184 44.179 42.059 -0.106 0.000 1.348 88 L HN -0.292 nan 8.230 nan 0.000 0.408 89 I N 5.461 125.904 120.570 -0.212 0.000 2.534 89 I HA 0.467 3.596 4.170 -1.735 0.000 0.288 89 I C -0.927 175.046 176.117 -0.240 0.000 1.077 89 I CA -0.411 60.691 61.300 -0.331 0.000 1.051 89 I CB 2.072 39.766 38.000 -0.510 0.000 1.234 89 I HN 0.476 nan 8.210 nan 0.000 0.425 90 I N 5.041 125.492 120.570 -0.198 0.000 2.362 90 I HA 0.301 3.430 4.170 -1.735 0.000 0.289 90 I C -0.151 175.890 176.117 -0.127 0.000 0.994 90 I CA -0.301 60.907 61.300 -0.153 0.000 1.158 90 I CB 1.908 39.783 38.000 -0.207 0.000 1.315 90 I HN 0.501 nan 8.210 nan 0.000 0.451 91 T N 5.903 120.413 114.554 -0.074 0.000 2.806 91 T HA 0.412 3.721 4.350 -1.735 0.000 0.290 91 T C -0.097 174.603 174.700 -0.001 0.000 0.966 91 T CA -0.390 61.629 62.100 -0.135 0.000 1.060 91 T CB 1.519 70.068 68.868 -0.532 0.000 0.927 91 T HN 0.183 nan 8.240 nan 0.000 0.485 92 V N 4.342 124.205 119.914 -0.085 0.000 2.384 92 V HA 0.471 3.550 4.120 -1.735 0.000 0.287 92 V C -0.151 175.965 176.094 0.036 0.000 1.020 92 V CA -0.749 61.588 62.300 0.062 0.000 0.850 92 V CB 1.603 33.400 31.823 -0.044 0.000 0.987 92 V HN 0.677 nan 8.190 nan 0.000 0.436 93 V N 3.629 123.642 119.914 0.165 0.000 2.555 93 V HA 0.735 3.814 4.120 -1.735 0.000 0.302 93 V C 0.447 176.646 176.094 0.174 0.000 1.038 93 V CA -0.698 61.695 62.300 0.155 0.000 0.887 93 V CB 1.928 33.908 31.823 0.262 0.000 0.991 93 V HN 0.967 nan 8.190 nan 0.000 0.434 94 A N 4.978 127.880 122.820 0.137 0.000 2.302 94 A HA 0.582 3.861 4.320 -1.735 0.000 0.295 94 A C 0.100 177.731 177.584 0.079 0.000 1.235 94 A CA -0.512 51.606 52.037 0.135 0.000 0.876 94 A CB 0.094 19.167 19.000 0.122 0.000 1.133 94 A HN 0.630 nan 8.150 nan 0.000 0.533 95 K N 2.802 123.221 120.400 0.032 0.000 2.257 95 K HA 0.290 3.569 4.320 -1.735 0.000 0.270 95 K C -0.674 175.887 176.600 -0.064 0.000 1.098 95 K CA -0.047 56.228 56.287 -0.020 0.000 0.943 95 K CB 0.531 32.995 32.500 -0.060 0.000 1.316 95 K HN 0.685 nan 8.250 nan 0.000 0.447 96 C N 1.391 120.671 119.300 -0.034 0.000 2.422 96 C HA 0.497 3.916 4.460 -1.735 0.000 0.364 96 C C 0.607 175.563 174.990 -0.057 0.000 1.251 96 C CA -0.515 58.476 59.018 -0.046 0.000 2.441 96 C CB 0.403 28.136 27.740 -0.012 0.000 2.393 96 C HN 0.653 nan 8.230 nan 0.000 0.606 97 E N 0.271 120.431 120.200 -0.066 0.000 2.331 97 E HA 0.270 3.580 4.350 -1.735 0.000 0.275 97 E C -0.914 175.654 176.600 -0.053 0.000 0.895 97 E CA -0.390 55.970 56.400 -0.068 0.000 0.753 97 E CB 0.887 30.527 29.700 -0.100 0.000 1.216 97 E HN 0.541 nan 8.360 nan 0.000 0.434 98 E N 1.954 122.130 120.200 -0.040 0.000 2.975 98 E HA -0.126 3.183 4.350 -1.735 0.000 0.269 98 E C -0.439 176.150 176.600 -0.019 0.000 0.905 98 E CA 0.553 56.938 56.400 -0.025 0.000 0.967 98 E CB -0.033 29.653 29.700 -0.022 0.000 0.925 98 E HN 0.460 nan 8.360 nan 0.000 0.507 99 N N 2.191 120.884 118.700 -0.011 0.000 1.862 99 N HA -0.236 3.463 4.740 -1.735 0.000 0.319 99 N C 0.141 175.673 175.510 0.038 0.000 1.216 99 N CA 1.217 54.261 53.050 -0.010 0.000 0.806 99 N CB -0.021 38.460 38.487 -0.010 0.000 1.023 99 N HN 0.469 nan 8.380 nan 0.000 0.495 100 H N 0.520 119.511 119.070 -0.131 0.000 3.080 100 H HA 0.163 3.678 4.556 -1.734 0.000 0.211 100 H C -0.703 174.504 175.328 -0.202 0.000 1.359 100 H CA -0.490 55.472 56.048 -0.143 0.000 1.322 100 H CB -0.494 29.178 29.762 -0.149 0.000 2.164 100 H HN 0.661 nan 8.280 nan 0.000 0.526 101 K N 0.004 120.237 120.400 -0.279 0.000 3.349 101 K HA -0.128 3.152 4.320 -1.735 0.000 0.310 101 K C -0.813 175.545 176.600 -0.404 0.000 1.267 101 K CA 1.210 57.308 56.287 -0.314 0.000 0.920 101 K CB -1.562 30.693 32.500 -0.409 0.000 1.240 101 K HN 0.175 nan 8.250 nan 0.000 0.453 102 V N 1.305 121.009 119.914 -0.350 0.000 2.385 102 V HA 0.217 3.296 4.120 -1.735 0.000 0.277 102 V C -1.897 174.055 176.094 -0.236 0.000 1.012 102 V CA -1.495 60.582 62.300 -0.372 0.000 0.832 102 V CB 1.228 32.816 31.823 -0.391 0.000 1.028 102 V HN -0.026 nan 8.190 nan 0.000 0.436 103 P HA 0.089 nan 4.420 nan 0.000 0.270 103 P C 0.812 177.986 177.300 -0.210 0.000 1.223 103 P CA -0.185 62.818 63.100 -0.162 0.000 0.785 103 P CB 1.418 33.080 31.700 -0.062 0.000 0.923 104 R N 2.126 122.602 120.500 -0.040 0.000 2.119 104 R HA -0.155 3.145 4.340 -1.735 0.000 0.246 104 R C 2.230 178.550 176.300 0.033 0.000 1.146 104 R CA 2.339 58.442 56.100 0.005 0.000 0.962 104 R CB -0.620 29.724 30.300 0.073 0.000 0.863 104 R HN 0.699 nan 8.270 nan 0.000 0.442 105 W N 0.875 122.198 121.300 0.039 0.000 2.350 105 W HA -0.153 3.465 4.660 -1.736 0.000 0.289 105 W C 0.866 177.424 176.519 0.065 0.000 1.215 105 W CA 0.962 58.336 57.345 0.048 0.000 1.236 105 W CB -0.678 28.807 29.460 0.041 0.000 1.130 105 W HN 0.169 nan 8.180 nan 0.000 0.541 106 E N 0.789 120.540 120.200 -0.749 0.000 2.150 106 E HA -0.194 3.115 4.350 -1.735 0.000 0.193 106 E C 2.320 178.804 176.600 -0.193 0.000 0.985 106 E CA 1.435 57.436 56.400 -0.666 0.000 0.814 106 E CB -0.319 28.884 29.700 -0.827 0.000 0.752 106 E HN 0.479 nan 8.360 nan 0.000 0.466 107 Q N 0.628 120.347 119.800 -0.135 0.000 2.123 107 Q HA -0.143 3.157 4.340 -1.735 0.000 0.199 107 Q C 1.898 177.934 176.000 0.059 0.000 0.966 107 Q CA 1.000 56.782 55.803 -0.035 0.000 0.845 107 Q CB 0.042 28.745 28.738 -0.058 0.000 0.907 107 Q HN 0.305 nan 8.270 nan 0.000 0.439 108 E N 0.466 120.716 120.200 0.084 0.000 2.106 108 E HA -0.201 3.108 4.350 -1.735 0.000 0.192 108 E C 1.891 178.600 176.600 0.182 0.000 0.984 108 E CA 0.988 57.474 56.400 0.144 0.000 0.806 108 E CB -0.045 29.753 29.700 0.163 0.000 0.750 108 E HN 0.213 nan 8.360 nan 0.000 0.458 109 M N 0.655 120.365 119.600 0.183 0.000 2.065 109 M HA -0.209 3.230 4.480 -1.735 0.000 0.259 109 M C 2.187 178.597 176.300 0.183 0.000 1.069 109 M CA 1.597 57.021 55.300 0.207 0.000 1.110 109 M CB -0.066 32.657 32.600 0.204 0.000 1.328 109 M HN -0.097 nan 8.290 nan 0.000 0.405 110 S N 0.381 116.183 115.700 0.170 0.000 2.365 110 S HA -0.176 3.253 4.470 -1.735 0.000 0.225 110 S C 2.043 176.803 174.600 0.266 0.000 1.039 110 S CA 1.429 59.765 58.200 0.227 0.000 1.033 110 S CB -0.904 62.469 63.200 0.288 0.000 0.887 110 S HN 0.697 nan 8.310 nan 0.000 0.447 111 A N 1.430 124.448 122.820 0.331 0.000 1.940 111 A HA 0.032 3.311 4.320 -1.735 0.000 0.219 111 A C 2.323 179.953 177.584 0.077 0.000 1.176 111 A CA 1.820 54.023 52.037 0.277 0.000 0.631 111 A CB -1.414 17.753 19.000 0.279 0.000 0.814 111 A HN 0.531 nan 8.150 nan 0.000 0.446 112 G N -0.943 107.942 108.800 0.141 0.000 2.421 112 G HA2 -0.255 2.664 3.960 -1.735 0.000 0.216 112 G HA3 -0.255 2.664 3.960 -1.735 0.000 0.216 112 G C 1.582 176.500 174.900 0.030 0.000 1.171 112 G CA 1.248 46.454 45.100 0.178 0.000 0.775 112 G HN 0.514 nan 8.290 nan 0.000 0.543 113 C N 1.079 120.431 119.300 0.086 0.000 2.411 113 C HA 0.115 3.535 4.460 -1.735 0.000 0.279 113 C C 3.498 178.417 174.990 -0.120 0.000 1.288 113 C CA 0.729 59.765 59.018 0.030 0.000 1.764 113 C CB -0.998 26.776 27.740 0.058 0.000 1.974 113 C HN 0.573 nan 8.230 nan 0.000 0.498 114 A N 0.339 123.039 122.820 -0.199 0.000 1.902 114 A HA -0.095 3.185 4.320 -1.735 0.000 0.217 114 A C 2.261 179.578 177.584 -0.445 0.000 1.181 114 A CA 2.130 53.953 52.037 -0.357 0.000 0.623 114 A CB -0.640 18.093 19.000 -0.445 0.000 0.818 114 A HN 0.381 nan 8.150 nan 0.000 0.443 115 V N -0.199 119.384 119.914 -0.550 0.000 2.343 115 V HA -0.324 2.755 4.120 -1.735 0.000 0.247 115 V C 2.580 178.337 176.094 -0.563 0.000 1.051 115 V CA 2.312 64.141 62.300 -0.785 0.000 1.036 115 V CB -0.738 30.115 31.823 -1.617 0.000 0.654 115 V HN 0.717 nan 8.190 nan 0.000 0.451 116 M N 0.123 119.499 119.600 -0.374 0.000 2.132 116 M HA -0.121 3.318 4.480 -1.735 0.000 0.263 116 M C 2.205 178.442 176.300 -0.106 0.000 1.065 116 M CA 2.083 57.339 55.300 -0.074 0.000 1.122 116 M CB -0.290 32.377 32.600 0.112 0.000 1.365 116 M HN 0.338 nan 8.290 nan 0.000 0.411 117 A N 0.686 123.414 122.820 -0.153 0.000 1.908 117 A HA -0.212 3.067 4.320 -1.735 0.000 0.218 117 A C 2.043 179.516 177.584 -0.184 0.000 1.181 117 A CA 2.009 53.956 52.037 -0.149 0.000 0.627 117 A CB -0.707 18.188 19.000 -0.176 0.000 0.818 117 A HN 0.650 nan 8.150 nan 0.000 0.445 118 M N -1.342 118.096 119.600 -0.270 0.000 2.254 118 M HA -0.131 3.308 4.480 -1.735 0.000 0.265 118 M C 2.461 178.651 176.300 -0.183 0.000 1.066 118 M CA 1.346 56.478 55.300 -0.280 0.000 1.123 118 M CB -0.321 32.029 32.600 -0.417 0.000 1.388 118 M HN 0.528 nan 8.290 nan 0.000 0.425 119 Q N 0.945 120.655 119.800 -0.150 0.000 2.084 119 Q HA -0.146 3.153 4.340 -1.735 0.000 0.202 119 Q C 1.867 177.851 176.000 -0.028 0.000 0.978 119 Q CA 1.563 57.328 55.803 -0.063 0.000 0.844 119 Q CB -0.112 28.620 28.738 -0.009 0.000 0.898 119 Q HN 0.560 nan 8.270 nan 0.000 0.426 120 M N -0.532 119.046 119.600 -0.037 0.000 2.229 120 M HA -0.100 3.339 4.480 -1.735 0.000 0.264 120 M C 2.211 178.499 176.300 -0.020 0.000 1.063 120 M CA 1.268 56.557 55.300 -0.018 0.000 1.114 120 M CB -0.299 32.288 32.600 -0.021 0.000 1.387 120 M HN 0.186 nan 8.290 nan 0.000 0.420 121 A N 0.348 123.138 122.820 -0.051 0.000 2.015 121 A HA 0.042 3.321 4.320 -1.735 0.000 0.219 121 A C 2.325 179.909 177.584 -0.001 0.000 1.163 121 A CA 1.667 53.678 52.037 -0.044 0.000 0.646 121 A CB -0.614 18.330 19.000 -0.094 0.000 0.806 121 A HN 0.483 nan 8.150 nan 0.000 0.448 122 A N -0.605 122.219 122.820 0.006 0.000 1.897 122 A HA 0.091 3.370 4.320 -1.735 0.000 0.215 122 A C 2.175 179.851 177.584 0.154 0.000 1.181 122 A CA 1.483 53.572 52.037 0.087 0.000 0.620 122 A CB -0.792 18.235 19.000 0.046 0.000 0.821 122 A HN 0.319 nan 8.150 nan 0.000 0.443 123 V N 0.115 120.077 119.914 0.080 0.000 2.343 123 V HA -0.247 2.832 4.120 -1.735 0.000 0.247 123 V C 2.986 179.103 176.094 0.038 0.000 1.051 123 V CA 1.881 64.216 62.300 0.059 0.000 1.036 123 V CB -1.159 30.684 31.823 0.034 0.000 0.654 123 V HN 0.586 nan 8.190 nan 0.000 0.451 124 A N -1.098 121.741 122.820 0.031 0.000 2.178 124 A HA -0.212 3.067 4.320 -1.735 0.000 0.218 124 A C 1.924 179.522 177.584 0.024 0.000 1.157 124 A CA 1.390 53.438 52.037 0.017 0.000 0.689 124 A CB -0.358 18.647 19.000 0.008 0.000 0.787 124 A HN 0.685 nan 8.150 nan 0.000 0.465 125 Q N -1.859 117.982 119.800 0.067 0.000 2.172 125 Q HA 0.349 3.648 4.340 -1.735 0.000 0.217 125 Q C 0.844 176.798 176.000 -0.076 0.000 0.832 125 Q CA 0.228 56.080 55.803 0.080 0.000 1.010 125 Q CB 0.534 29.407 28.738 0.225 0.000 1.133 125 Q HN 0.780 nan 8.270 nan 0.000 0.489 126 G N 0.223 108.941 108.800 -0.137 0.000 2.157 126 G HA2 -0.271 2.648 3.960 -1.735 0.000 0.248 126 G HA3 -0.271 2.648 3.960 -1.735 0.000 0.248 126 G C -0.122 174.488 174.900 -0.483 0.000 0.979 126 G CA -0.004 44.902 45.100 -0.324 0.000 0.650 126 G HN 0.281 nan 8.290 nan 0.000 0.529 127 F N 0.028 119.975 119.950 -0.006 0.000 2.590 127 F HA 0.829 4.315 4.527 -1.735 0.000 0.379 127 F C 1.142 176.944 175.800 0.003 0.000 1.154 127 F CA 0.110 58.110 58.000 -0.001 0.000 1.136 127 F CB 1.023 40.018 39.000 -0.008 0.000 1.601 127 F HN 0.367 nan 8.300 nan 0.000 0.504 128 G N -1.584 107.367 108.800 0.252 0.000 2.559 128 G HA2 0.577 3.496 3.960 -1.735 0.000 0.291 128 G HA3 0.577 3.496 3.960 -1.735 0.000 0.291 128 G C -1.405 173.570 174.900 0.125 0.000 1.424 128 G CA -0.190 44.994 45.100 0.139 0.000 0.786 128 G HN 1.037 nan 8.290 nan 0.000 0.485 129 G N -1.428 107.434 108.800 0.103 0.000 2.451 129 G HA2 0.623 3.542 3.960 -1.735 0.000 0.292 129 G HA3 0.623 3.542 3.960 -1.735 0.000 0.292 129 G C -2.036 172.940 174.900 0.127 0.000 1.427 129 G CA -0.132 45.038 45.100 0.117 0.000 0.792 129 G HN 1.375 nan 8.290 nan 0.000 0.498 130 I N -0.528 120.146 120.570 0.174 0.000 2.656 130 I HA 0.570 3.700 4.170 -1.735 0.000 0.292 130 I C -1.401 174.896 176.117 0.299 0.000 1.144 130 I CA -1.141 60.272 61.300 0.189 0.000 1.038 130 I CB 1.818 39.886 38.000 0.114 0.000 1.244 130 I HN 0.689 nan 8.210 nan 0.000 0.420 131 W N 8.683 130.027 121.300 0.073 0.000 2.419 131 W HA 0.441 4.060 4.660 -1.735 0.000 0.312 131 W C -0.825 175.751 176.519 0.095 0.000 1.323 131 W CA -0.480 56.913 57.345 0.081 0.000 1.293 131 W CB 0.513 29.990 29.460 0.028 0.000 1.324 131 W HN 0.520 nan 8.180 nan 0.000 0.512 132 R N 3.530 124.401 120.500 0.619 0.000 2.803 132 R HA 0.485 3.784 4.340 -1.735 0.000 0.276 132 R C 0.502 177.081 176.300 0.464 0.000 0.978 132 R CA -0.189 56.159 56.100 0.414 0.000 0.939 132 R CB 2.429 32.932 30.300 0.338 0.000 1.179 132 R HN 0.560 nan 8.270 nan 0.000 0.472 133 S N -0.059 115.820 115.700 0.297 0.000 3.830 133 S HA 0.685 4.114 4.470 -1.735 0.000 0.172 133 S C 0.561 175.337 174.600 0.294 0.000 0.966 133 S CA 0.036 58.372 58.200 0.227 0.000 1.124 133 S CB 0.354 63.601 63.200 0.077 0.000 1.697 133 S HN 0.970 nan 8.310 nan 0.000 0.872 134 G N 0.686 109.583 108.800 0.161 0.000 2.707 134 G HA2 0.348 3.267 3.960 -1.735 0.000 0.686 134 G HA3 0.348 3.267 3.960 -1.735 0.000 0.686 134 G C 0.668 175.650 174.900 0.137 0.000 1.315 134 G CA -0.105 45.082 45.100 0.145 0.000 0.832 134 G HN 1.510 nan 8.290 nan 0.000 0.573 135 A N -0.417 122.465 122.820 0.103 0.000 2.019 135 A HA 0.171 3.451 4.320 -1.735 0.000 0.219 135 A C 2.530 180.186 177.584 0.119 0.000 1.164 135 A CA 2.033 54.123 52.037 0.089 0.000 0.644 135 A CB -0.313 18.724 19.000 0.061 0.000 0.805 135 A HN 1.155 nan 8.150 nan 0.000 0.449 136 L N 0.348 121.668 121.223 0.162 0.000 2.456 136 L HA -0.122 3.177 4.340 -1.735 0.000 0.224 136 L C 2.702 179.737 176.870 0.276 0.000 1.148 136 L CA 1.358 56.315 54.840 0.195 0.000 0.825 136 L CB -0.716 41.450 42.059 0.179 0.000 0.937 136 L HN 0.661 nan 8.230 nan 0.000 0.450 137 T N -3.831 110.879 114.554 0.259 0.000 2.962 137 T HA -0.110 3.199 4.350 -1.735 0.000 0.270 137 T C 1.381 176.159 174.700 0.130 0.000 1.088 137 T CA 0.758 62.963 62.100 0.175 0.000 1.127 137 T CB -0.074 68.806 68.868 0.020 0.000 0.883 137 T HN 0.311 nan 8.240 nan 0.000 0.493 138 E N 1.359 121.630 120.200 0.118 0.000 2.474 138 E HA 0.203 3.512 4.350 -1.735 0.000 0.195 138 E C 0.542 177.197 176.600 0.092 0.000 1.039 138 E CA -0.083 56.371 56.400 0.090 0.000 0.881 138 E CB 0.395 30.136 29.700 0.069 0.000 0.970 138 E HN 0.479 nan 8.360 nan 0.000 0.486 139 S N 2.167 117.937 115.700 0.116 0.000 2.505 139 S HA 0.130 3.559 4.470 -1.735 0.000 0.276 139 S C -1.702 172.955 174.600 0.096 0.000 1.274 139 S CA -1.454 56.806 58.200 0.099 0.000 1.053 139 S CB 1.196 64.460 63.200 0.106 0.000 0.919 139 S HN -0.215 nan 8.310 nan 0.000 0.490 140 P HA -0.120 nan 4.420 nan 0.000 0.215 140 P C 1.432 178.765 177.300 0.055 0.000 1.153 140 P CA 0.839 63.973 63.100 0.057 0.000 0.853 140 P CB 0.035 31.759 31.700 0.040 0.000 0.788 141 V N -0.740 119.203 119.914 0.048 0.000 2.358 141 V HA -0.181 2.899 4.120 -1.735 0.000 0.246 141 V C 2.417 178.538 176.094 0.045 0.000 1.047 141 V CA 1.682 64.001 62.300 0.031 0.000 1.035 141 V CB -1.240 30.595 31.823 0.020 0.000 0.658 141 V HN -0.027 nan 8.190 nan 0.000 0.452 142 V N -0.018 119.960 119.914 0.107 0.000 2.307 142 V HA -0.231 2.848 4.120 -1.735 0.000 0.245 142 V C 2.577 178.830 176.094 0.264 0.000 1.045 142 V CA 1.991 64.418 62.300 0.212 0.000 1.024 142 V CB -0.825 31.188 31.823 0.315 0.000 0.651 142 V HN 0.430 nan 8.190 nan 0.000 0.449 143 R N -0.037 120.587 120.500 0.207 0.000 2.091 143 R HA -0.214 3.085 4.340 -1.735 0.000 0.238 143 R C 2.437 178.805 176.300 0.114 0.000 1.136 143 R CA 1.885 58.096 56.100 0.186 0.000 0.959 143 R CB -0.350 30.024 30.300 0.124 0.000 0.856 143 R HN 0.643 nan 8.270 nan 0.000 0.437 144 E N 0.521 120.751 120.200 0.050 0.000 2.110 144 E HA -0.174 3.135 4.350 -1.735 0.000 0.193 144 E C 1.821 178.373 176.600 -0.080 0.000 0.988 144 E CA 1.076 57.475 56.400 -0.001 0.000 0.804 144 E CB -0.024 29.672 29.700 -0.007 0.000 0.745 144 E HN 0.385 nan 8.360 nan 0.000 0.458 145 A N -0.041 122.675 122.820 -0.173 0.000 2.070 145 A HA -0.113 3.166 4.320 -1.735 0.000 0.220 145 A C 1.088 178.223 177.584 -0.748 0.000 1.159 145 A CA 0.868 52.643 52.037 -0.436 0.000 0.656 145 A CB -0.311 18.355 19.000 -0.557 0.000 0.800 145 A HN 0.309 nan 8.150 nan 0.000 0.453 146 F N -0.580 119.207 119.950 -0.272 0.000 2.791 146 F HA 0.411 3.898 4.527 -1.733 0.000 0.308 146 F C 1.511 177.216 175.800 -0.159 0.000 1.138 146 F CA -0.272 57.354 58.000 -0.624 0.000 1.294 146 F CB -0.046 38.556 39.000 -0.663 0.000 0.975 146 F HN 0.224 nan 8.300 nan 0.000 0.512 147 G N 0.761 109.599 108.800 0.065 0.000 2.390 147 G HA2 -0.329 2.590 3.960 -1.735 0.000 0.299 147 G HA3 -0.329 2.590 3.960 -1.735 0.000 0.299 147 G C 0.069 175.040 174.900 0.119 0.000 1.002 147 G CA 0.033 45.200 45.100 0.113 0.000 0.979 147 G HN 0.410 nan 8.290 nan 0.000 0.513 148 C N 0.485 119.852 119.300 0.112 0.000 2.566 148 C HA 0.502 3.921 4.460 -1.735 0.000 0.393 148 C C 1.441 176.468 174.990 0.062 0.000 1.309 148 C CA -0.701 58.377 59.018 0.100 0.000 1.801 148 C CB -0.246 27.559 27.740 0.108 0.000 2.493 148 C HN 0.653 nan 8.230 nan 0.000 0.575 149 R N 1.860 122.388 120.500 0.047 0.000 2.531 149 R HA 0.160 3.459 4.340 -1.735 0.000 0.260 149 R C 1.333 177.652 176.300 0.031 0.000 1.144 149 R CA -0.576 55.541 56.100 0.028 0.000 1.171 149 R CB 0.718 31.025 30.300 0.012 0.000 1.199 149 R HN 0.696 nan 8.270 nan 0.000 0.594 150 E N 0.710 120.924 120.200 0.023 0.000 2.085 150 E HA -0.263 3.047 4.350 -1.735 0.000 0.194 150 E C 1.495 178.113 176.600 0.029 0.000 0.994 150 E CA 1.636 58.051 56.400 0.026 0.000 0.801 150 E CB 0.128 29.839 29.700 0.019 0.000 0.743 150 E HN 0.405 nan 8.360 nan 0.000 0.453 151 Q N 0.728 120.542 119.800 0.023 0.000 2.425 151 Q HA 0.055 3.354 4.340 -1.735 0.000 0.204 151 Q C -0.195 175.824 176.000 0.033 0.000 0.933 151 Q CA 0.467 56.285 55.803 0.025 0.000 0.939 151 Q CB 0.217 28.962 28.738 0.011 0.000 1.044 151 Q HN 0.110 nan 8.270 nan 0.000 0.513 152 D N 1.444 121.867 120.400 0.038 0.000 2.329 152 D HA 0.269 3.868 4.640 -1.735 0.000 0.246 152 D C -0.423 175.915 176.300 0.063 0.000 1.111 152 D CA 0.008 54.039 54.000 0.053 0.000 0.941 152 D CB 0.912 41.750 40.800 0.063 0.000 1.169 152 D HN -0.026 nan 8.370 nan 0.000 0.441 153 K N 1.173 121.615 120.400 0.070 0.000 2.535 153 K HA 0.347 3.626 4.320 -1.735 0.000 0.251 153 K C -1.100 175.529 176.600 0.048 0.000 0.942 153 K CA -0.604 55.721 56.287 0.064 0.000 0.798 153 K CB 1.283 33.825 32.500 0.070 0.000 1.267 153 K HN 0.331 nan 8.250 nan 0.000 0.434 154 I N 5.560 126.136 120.570 0.009 0.000 2.436 154 I HA -0.014 3.116 4.170 -1.735 0.000 0.289 154 I C 1.454 177.516 176.117 -0.091 0.000 1.083 154 I CA -0.248 60.997 61.300 -0.093 0.000 1.372 154 I CB 1.134 39.025 38.000 -0.182 0.000 1.408 154 I HN 0.540 nan 8.210 nan 0.000 0.516 155 V N 3.203 123.085 119.914 -0.053 0.000 3.590 155 V HA 0.537 3.617 4.120 -1.735 0.000 0.265 155 V C 0.722 176.908 176.094 0.153 0.000 1.239 155 V CA 0.584 62.929 62.300 0.075 0.000 1.117 155 V CB -0.249 31.664 31.823 0.151 0.000 0.818 155 V HN 0.840 nan 8.190 nan 0.000 0.451 156 G N -0.538 108.174 108.800 -0.146 0.000 2.411 156 G HA2 0.494 3.414 3.960 -1.735 0.000 0.295 156 G HA3 0.494 3.414 3.960 -1.735 0.000 0.295 156 G C -1.843 172.817 174.900 -0.401 0.000 1.542 156 G CA -0.695 44.341 45.100 -0.108 0.000 0.814 156 G HN 0.027 nan 8.290 nan 0.000 0.557 157 F N 0.781 120.817 119.950 0.143 0.000 2.366 157 F HA 0.482 3.969 4.527 -1.734 0.000 0.366 157 F C 0.084 175.960 175.800 0.128 0.000 1.096 157 F CA -1.036 57.004 58.000 0.067 0.000 1.060 157 F CB 1.931 41.084 39.000 0.255 0.000 1.282 157 F HN 0.322 nan 8.300 nan 0.000 0.450 158 L N 5.528 126.796 121.223 0.075 0.000 2.295 158 L HA 0.347 3.646 4.340 -1.735 0.000 0.288 158 L C -1.085 175.814 176.870 0.048 0.000 1.079 158 L CA -0.405 54.464 54.840 0.048 0.000 0.830 158 L CB -0.498 41.468 42.059 -0.155 0.000 1.200 158 L HN 0.401 nan 8.230 nan 0.000 0.438 159 Y N 5.801 126.146 120.300 0.075 0.000 2.359 159 Y HA 0.495 4.004 4.550 -1.735 0.000 0.334 159 Y C 0.003 175.923 175.900 0.033 0.000 1.058 159 Y CA -0.126 58.013 58.100 0.065 0.000 1.244 159 Y CB 0.808 39.324 38.460 0.093 0.000 1.187 159 Y HN 0.458 nan 8.280 nan 0.000 0.510 160 L N 2.562 123.843 121.223 0.096 0.000 2.371 160 L HA 0.949 4.249 4.340 -1.735 0.000 0.262 160 L C 0.117 177.021 176.870 0.057 0.000 1.006 160 L CA -0.797 54.073 54.840 0.050 0.000 0.818 160 L CB 2.578 44.603 42.059 -0.057 0.000 1.354 160 L HN 0.800 nan 8.230 nan 0.000 0.415 161 G N -0.339 108.519 108.800 0.097 0.000 2.315 161 G HA2 0.264 3.183 3.960 -1.735 0.000 0.294 161 G HA3 0.264 3.183 3.960 -1.735 0.000 0.294 161 G C -1.525 173.548 174.900 0.288 0.000 1.300 161 G CA -0.642 44.548 45.100 0.150 0.000 0.843 161 G HN 0.306 nan 8.290 nan 0.000 0.527 162 T N 3.597 118.326 114.554 0.290 0.000 2.737 162 T HA 0.510 3.819 4.350 -1.735 0.000 0.296 162 T C -2.069 172.701 174.700 0.117 0.000 0.922 162 T CA -0.499 61.731 62.100 0.217 0.000 1.079 162 T CB 1.295 70.247 68.868 0.140 0.000 0.892 162 T HN 0.455 nan 8.240 nan 0.000 0.514 163 P HA 0.062 nan 4.420 nan 0.000 0.268 163 P C -0.080 177.243 177.300 0.038 0.000 1.205 163 P CA -0.154 62.983 63.100 0.061 0.000 0.771 163 P CB 0.692 32.422 31.700 0.050 0.000 0.858 164 Q N 0.381 120.203 119.800 0.037 0.000 2.155 164 Q HA 0.353 3.653 4.340 -1.735 0.000 0.220 164 Q C 0.838 176.850 176.000 0.020 0.000 0.819 164 Q CA -0.408 55.411 55.803 0.027 0.000 1.032 164 Q CB -0.382 28.375 28.738 0.032 0.000 1.151 164 Q HN 0.279 nan 8.270 nan 0.000 0.487 173 V N 1.764 121.690 119.914 0.020 0.000 3.478 173 V HA -0.146 2.933 4.120 -1.735 0.000 0.490 173 V C -2.193 173.920 176.094 0.031 0.000 0.682 173 V CA -0.209 62.105 62.300 0.023 0.000 2.029 173 V CB -0.847 30.990 31.823 0.023 0.000 2.466 173 V HN 0.272 nan 8.190 nan 0.000 0.504 174 P HA 0.295 nan 4.420 nan 0.000 0.267 174 P C -0.677 176.659 177.300 0.060 0.000 1.200 174 P CA 0.135 63.261 63.100 0.045 0.000 0.772 174 P CB 0.705 32.425 31.700 0.034 0.000 0.855 175 D N 3.047 123.499 120.400 0.085 0.000 2.446 175 D HA 0.198 3.797 4.640 -1.735 0.000 0.251 175 D C -1.564 174.831 176.300 0.159 0.000 1.137 175 D CA -2.153 51.904 54.000 0.094 0.000 0.890 175 D CB 0.775 41.617 40.800 0.070 0.000 1.071 175 D HN 0.154 nan 8.370 nan 0.000 0.528 176 P HA -0.009 nan 4.420 nan 0.000 0.249 176 P C 1.081 178.488 177.300 0.177 0.000 1.229 176 P CA 0.291 63.537 63.100 0.244 0.000 0.788 176 P CB 0.118 31.904 31.700 0.143 0.000 1.072 177 T N -1.265 113.335 114.554 0.075 0.000 2.737 177 T HA -0.084 3.226 4.350 -1.735 0.000 0.269 177 T C -0.683 173.957 174.700 -0.099 0.000 1.040 177 T CA 1.216 63.322 62.100 0.010 0.000 1.142 177 T CB -2.273 66.603 68.868 0.013 0.000 0.861 177 T HN 0.135 nan 8.240 nan 0.000 0.456 178 P HA 0.147 nan 4.420 nan 0.000 0.230 178 P C 0.318 177.185 177.300 -0.721 0.000 1.158 178 P CA 0.571 63.329 63.100 -0.569 0.000 0.769 178 P CB -0.229 30.958 31.700 -0.856 0.000 0.807 179 F N -2.437 117.501 119.950 -0.019 0.000 2.661 179 F HA 0.193 3.671 4.527 -1.748 0.000 0.306 179 F C 0.599 176.368 175.800 -0.051 0.000 1.094 179 F CA -0.292 57.691 58.000 -0.029 0.000 1.254 179 F CB 0.085 39.069 39.000 -0.027 0.000 1.040 179 F HN -0.372 nan 8.300 nan 0.000 0.562 180 V N 0.041 119.972 119.914 0.029 0.000 2.581 180 V HA 0.585 3.664 4.120 -1.735 0.000 0.303 180 V C -0.032 175.986 176.094 -0.126 0.000 1.041 180 V CA -0.398 61.855 62.300 -0.077 0.000 0.907 180 V CB 2.026 33.758 31.823 -0.151 0.000 0.994 180 V HN 0.071 nan 8.190 nan 0.000 0.442 181 T N 3.406 117.855 114.554 -0.175 0.000 2.916 181 T HA 0.522 3.832 4.350 -1.735 0.000 0.298 181 T C -1.325 173.271 174.700 -0.174 0.000 1.031 181 T CA -0.307 61.736 62.100 -0.095 0.000 0.993 181 T CB 1.045 69.921 68.868 0.013 0.000 1.045 181 T HN 0.393 nan 8.240 nan 0.000 0.454 182 Y N 2.470 122.816 120.300 0.078 0.000 2.454 182 Y HA 0.449 5.023 4.550 0.041 0.000 0.345 182 Y C 0.518 176.495 175.900 0.127 0.000 0.970 182 Y CA -1.076 57.082 58.100 0.097 0.000 1.204 182 Y CB 0.231 38.727 38.460 0.059 0.000 1.122 182 Y HN 0.635 nan 8.280 nan 0.000 0.514 183 F N 0.000 120.015 119.950 0.109 0.000 2.286 183 F HA 0.000 3.471 4.527 -1.761 0.000 0.279 183 F CA 0.000 58.043 58.000 0.071 0.000 1.383 183 F CB 0.000 39.029 39.000 0.048 0.000 1.145 183 F HN 0.000 nan 8.300 nan 0.000 0.574