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 1yq3_1_B DATA FIRST_RESID 6 DATA SEQUENCE AATSRIKKFS IYRWDPDKPG DKPRMQTYEV DLNKCGPMVL DALIKIKNEL DATA SEQUENCE DSTLTFRRSC REGICGSCAM NIAGGNTLAC TKKIDPDLSK TTKIYPLPHM DATA SEQUENCE YVVKDLVPDL SNFYAQYKSI EPYLKKKDES KQGKEQYLQS IEDRQKLDGL DATA SEQUENCE YECILCACCS TSCPSYWWNG DKYLGPAVLM QAYRWMIDSR DDYTEERLAQ DATA SEQUENCE LQDPFSLYRC HTIMNCTRTC PKGLNPGKAI AEIKKMMATY KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.590 177.584 0.010 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 A N 0.157 122.982 122.820 0.009 0.000 2.363 7 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 7 A C -0.320 177.269 177.584 0.008 0.000 1.237 7 A CA 0.339 52.381 52.037 0.008 0.000 0.773 7 A CB 0.274 19.278 19.000 0.007 0.000 1.153 7 A HN 1.696 nan 8.150 nan 0.000 0.473 8 T N 1.221 115.781 114.554 0.009 0.000 3.760 8 T HA 0.015 4.365 4.350 -0.000 0.000 0.184 8 T C -0.201 174.505 174.700 0.011 0.000 0.530 8 T CA 0.039 62.144 62.100 0.009 0.000 0.917 8 T CB -1.299 67.574 68.868 0.008 0.000 1.395 8 T HN 1.639 nan 8.240 nan 0.000 0.514 9 S N 2.493 118.200 115.700 0.012 0.000 2.669 9 S HA 0.832 5.301 4.470 -0.000 0.000 0.270 9 S C 0.025 174.633 174.600 0.013 0.000 1.225 9 S CA -0.853 57.356 58.200 0.015 0.000 0.991 9 S CB 1.502 64.712 63.200 0.017 0.000 0.987 9 S HN 0.626 nan 8.310 nan 0.000 0.552 10 R N 0.689 121.198 120.500 0.016 0.000 2.850 10 R HA 0.345 4.685 4.340 -0.000 0.000 0.266 10 R C -1.332 174.978 176.300 0.017 0.000 1.782 10 R CA -0.157 55.950 56.100 0.012 0.000 1.310 10 R CB 0.578 30.885 30.300 0.012 0.000 1.337 10 R HN 0.632 nan 8.270 nan 0.000 0.546 11 I N 2.532 123.109 120.570 0.011 0.000 2.396 11 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 11 I C 0.334 176.443 176.117 -0.014 0.000 1.056 11 I CA -0.195 61.114 61.300 0.016 0.000 1.365 11 I CB 0.577 38.587 38.000 0.016 0.000 1.407 11 I HN 0.151 nan 8.210 nan 0.000 0.509 12 K N 7.125 127.515 120.400 -0.016 0.000 2.156 12 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 12 K C -0.993 175.497 176.600 -0.184 0.000 0.950 12 K CA -0.618 55.583 56.287 -0.143 0.000 0.849 12 K CB 1.298 33.674 32.500 -0.205 0.000 1.100 12 K HN 0.357 nan 8.250 nan 0.000 0.434 13 K N 2.723 122.944 120.400 -0.297 0.000 2.164 13 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 13 K C -1.113 175.240 176.600 -0.412 0.000 0.951 13 K CA -0.659 55.510 56.287 -0.197 0.000 0.844 13 K CB 1.075 33.514 32.500 -0.103 0.000 1.099 13 K HN 0.387 nan 8.250 nan 0.000 0.435 14 F N 0.235 120.224 119.950 0.065 0.000 2.547 14 F HA 0.225 4.752 4.527 -0.000 0.000 0.316 14 F C 0.223 176.068 175.800 0.075 0.000 1.121 14 F CA -0.734 57.301 58.000 0.059 0.000 0.911 14 F CB 2.302 41.339 39.000 0.062 0.000 1.179 14 F HN 0.291 nan 8.300 nan 0.000 0.443 15 S N 4.975 120.768 115.700 0.155 0.000 2.438 15 S HA 0.753 5.223 4.470 -0.000 0.000 0.316 15 S C -0.805 173.818 174.600 0.039 0.000 1.084 15 S CA -0.390 57.852 58.200 0.070 0.000 1.107 15 S CB 0.006 63.208 63.200 0.003 0.000 0.981 15 S HN 0.493 nan 8.310 nan 0.000 0.466 16 I N 4.700 125.318 120.570 0.081 0.000 2.509 16 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 16 I C -0.636 175.508 176.117 0.045 0.000 1.020 16 I CA -1.120 60.215 61.300 0.058 0.000 1.088 16 I CB 1.630 39.742 38.000 0.186 0.000 1.267 16 I HN 0.651 nan 8.210 nan 0.000 0.430 17 Y N 6.510 126.716 120.300 -0.157 0.000 2.544 17 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 17 Y C -0.113 175.831 175.900 0.074 0.000 1.136 17 Y CA 0.252 58.312 58.100 -0.067 0.000 1.417 17 Y CB 0.308 38.735 38.460 -0.054 0.000 1.229 17 Y HN 0.444 nan 8.280 nan 0.000 0.532 18 R N 5.204 125.560 120.500 -0.240 0.000 2.750 18 R HA 0.340 4.680 4.340 -0.000 0.000 0.281 18 R C -2.111 174.156 176.300 -0.056 0.000 0.972 18 R CA -0.983 55.085 56.100 -0.053 0.000 0.912 18 R CB 1.821 32.116 30.300 -0.008 0.000 1.187 18 R HN 0.925 nan 8.270 nan 0.000 0.464 19 W N 2.577 123.833 121.300 -0.072 0.000 3.889 19 W HA 0.161 4.821 4.660 -0.000 0.000 0.310 19 W C -1.725 174.811 176.519 0.029 0.000 1.167 19 W CA -0.525 56.795 57.345 -0.042 0.000 1.299 19 W CB 1.041 30.508 29.460 0.012 0.000 1.214 19 W HN 0.413 nan 8.180 nan 0.000 0.451 20 D N 7.785 127.700 120.400 -0.808 0.000 2.329 20 D HA 0.396 5.036 4.640 -0.000 0.000 0.232 20 D C -1.379 174.170 176.300 -1.252 0.000 1.088 20 D CA -2.269 51.287 54.000 -0.740 0.000 0.835 20 D CB 2.569 43.137 40.800 -0.386 0.000 1.078 20 D HN 0.199 nan 8.370 nan 0.000 0.495 21 P HA 0.066 nan 4.420 nan 0.000 0.245 21 P C 0.017 177.068 177.300 -0.415 0.000 1.212 21 P CA 0.348 62.868 63.100 -0.967 0.000 0.774 21 P CB 0.634 32.075 31.700 -0.432 0.000 0.999 22 D N -0.308 119.894 120.400 -0.329 0.000 2.395 22 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 22 D C 0.235 176.440 176.300 -0.158 0.000 1.110 22 D CA 0.174 54.067 54.000 -0.178 0.000 0.835 22 D CB 0.522 41.247 40.800 -0.124 0.000 0.965 22 D HN 0.204 nan 8.370 nan 0.000 0.505 23 K N 2.495 122.767 120.400 -0.214 0.000 2.334 23 K HA 0.238 4.558 4.320 -0.000 0.000 0.265 23 K C -2.523 174.011 176.600 -0.109 0.000 1.039 23 K CA -1.823 54.377 56.287 -0.146 0.000 0.920 23 K CB 1.818 34.220 32.500 -0.163 0.000 1.160 23 K HN -0.137 nan 8.250 nan 0.000 0.451 24 P HA -0.052 nan 4.420 nan 0.000 0.261 24 P C 0.513 177.820 177.300 0.013 0.000 1.183 24 P CA 0.748 63.843 63.100 -0.010 0.000 0.761 24 P CB 0.708 32.405 31.700 -0.005 0.000 0.785 25 G N 2.181 111.015 108.800 0.058 0.000 2.153 25 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 25 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 25 G C 0.089 175.052 174.900 0.106 0.000 0.994 25 G CA 0.209 45.360 45.100 0.084 0.000 0.698 25 G HN 0.656 nan 8.290 nan 0.000 0.521 26 D N 0.437 120.896 120.400 0.098 0.000 2.424 26 D HA 0.475 5.115 4.640 -0.000 0.000 0.244 26 D C 0.551 177.057 176.300 0.343 0.000 1.134 26 D CA 0.229 54.287 54.000 0.096 0.000 0.881 26 D CB 0.513 41.229 40.800 -0.140 0.000 1.191 26 D HN 0.024 nan 8.370 nan 0.000 0.445 27 K N 3.577 124.127 120.400 0.251 0.000 2.203 27 K HA 0.471 4.790 4.320 -0.000 0.000 0.251 27 K C -2.382 174.364 176.600 0.243 0.000 0.944 27 K CA -2.234 54.200 56.287 0.245 0.000 0.829 27 K CB 1.101 33.664 32.500 0.105 0.000 1.125 27 K HN 0.313 nan 8.250 nan 0.000 0.430 28 P HA 0.048 nan 4.420 nan 0.000 0.265 28 P C -0.295 176.927 177.300 -0.130 0.000 1.193 28 P CA 0.291 63.334 63.100 -0.095 0.000 0.765 28 P CB 0.483 32.066 31.700 -0.195 0.000 0.823 29 R N 1.969 122.337 120.500 -0.221 0.000 2.831 29 R HA 0.745 5.084 4.340 -0.000 0.000 0.266 29 R C -1.177 175.024 176.300 -0.165 0.000 1.051 29 R CA -0.976 55.048 56.100 -0.125 0.000 0.943 29 R CB 1.040 31.303 30.300 -0.062 0.000 1.228 29 R HN 0.129 nan 8.270 nan 0.000 0.467 30 M N 1.709 121.261 119.600 -0.080 0.000 2.294 30 M HA 0.344 4.824 4.480 -0.000 0.000 0.335 30 M C -0.754 175.505 176.300 -0.068 0.000 1.079 30 M CA -0.454 54.807 55.300 -0.066 0.000 0.982 30 M CB 1.503 34.085 32.600 -0.030 0.000 1.651 30 M HN 0.717 nan 8.290 nan 0.000 0.437 31 Q N 1.234 120.993 119.800 -0.068 0.000 2.342 31 Q HA 0.609 4.949 4.340 -0.000 0.000 0.267 31 Q C -1.209 174.657 176.000 -0.223 0.000 1.038 31 Q CA -0.369 55.330 55.803 -0.174 0.000 0.832 31 Q CB 1.885 30.493 28.738 -0.218 0.000 1.323 31 Q HN 0.710 nan 8.270 nan 0.000 0.448 32 T N 3.038 117.399 114.554 -0.322 0.000 2.859 32 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 32 T C -1.379 173.088 174.700 -0.388 0.000 1.005 32 T CA -0.264 61.715 62.100 -0.201 0.000 1.025 32 T CB 0.460 69.269 68.868 -0.097 0.000 0.977 32 T HN 0.406 nan 8.240 nan 0.000 0.458 33 Y N 0.328 120.680 120.300 0.086 0.000 2.545 33 Y HA 0.510 5.060 4.550 -0.000 0.000 0.348 33 Y C 0.288 176.268 175.900 0.134 0.000 1.002 33 Y CA -1.236 56.924 58.100 0.100 0.000 1.039 33 Y CB 1.774 40.297 38.460 0.106 0.000 1.271 33 Y HN 0.545 nan 8.280 nan 0.000 0.467 34 E N 1.497 121.859 120.200 0.271 0.000 2.187 34 E HA 0.680 5.030 4.350 -0.000 0.000 0.268 34 E C -1.516 175.205 176.600 0.201 0.000 0.896 34 E CA -0.903 55.608 56.400 0.185 0.000 0.766 34 E CB 2.797 32.555 29.700 0.096 0.000 1.142 34 E HN 0.256 nan 8.360 nan 0.000 0.408 35 V N 2.258 122.301 119.914 0.215 0.000 2.638 35 V HA 0.121 4.241 4.120 -0.000 0.000 0.306 35 V C -0.781 175.394 176.094 0.135 0.000 1.052 35 V CA -0.889 61.525 62.300 0.189 0.000 0.885 35 V CB 2.151 34.140 31.823 0.276 0.000 0.999 35 V HN 0.663 nan 8.190 nan 0.000 0.424 36 D N 3.944 124.398 120.400 0.089 0.000 2.352 36 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 36 D C 1.149 177.488 176.300 0.065 0.000 1.224 36 D CA -0.017 54.021 54.000 0.064 0.000 0.879 36 D CB 1.078 41.905 40.800 0.045 0.000 1.057 36 D HN 0.462 nan 8.370 nan 0.000 0.491 37 L N 3.207 124.470 121.223 0.068 0.000 2.349 37 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 37 L C 1.614 178.510 176.870 0.043 0.000 1.130 37 L CA 0.513 55.392 54.840 0.066 0.000 0.791 37 L CB -0.310 41.784 42.059 0.059 0.000 0.918 37 L HN 0.387 nan 8.230 nan 0.000 0.444 38 N N 0.603 119.324 118.700 0.034 0.000 2.494 38 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 38 N C 0.723 176.247 175.510 0.023 0.000 1.076 38 N CA 0.943 54.008 53.050 0.025 0.000 0.908 38 N CB 0.219 38.718 38.487 0.020 0.000 0.967 38 N HN 0.372 nan 8.380 nan 0.000 0.449 39 K N -0.417 120.000 120.400 0.027 0.000 2.934 39 K HA 0.241 4.560 4.320 -0.000 0.000 0.210 39 K C -1.060 175.552 176.600 0.020 0.000 1.122 39 K CA -0.174 56.126 56.287 0.022 0.000 1.033 39 K CB 0.914 33.427 32.500 0.021 0.000 0.779 39 K HN -0.048 nan 8.250 nan 0.000 0.459 40 C N -0.664 118.649 119.300 0.022 0.000 3.086 40 C HA 0.661 5.120 4.460 -0.000 0.000 0.311 40 C C 0.676 175.673 174.990 0.012 0.000 1.260 40 C CA -0.530 58.496 59.018 0.014 0.000 1.426 40 C CB 0.800 28.554 27.740 0.023 0.000 1.826 40 C HN 0.697 nan 8.230 nan 0.000 0.474 41 G N 3.443 112.242 108.800 -0.001 0.000 2.716 41 G HA2 0.373 4.333 3.960 -0.000 0.000 0.251 41 G HA3 0.373 4.333 3.960 -0.000 0.000 0.251 41 G C -1.310 173.594 174.900 0.006 0.000 1.224 41 G CA -0.209 44.892 45.100 -0.000 0.000 0.891 41 G HN 0.704 nan 8.290 nan 0.000 0.561 42 P HA 0.038 nan 4.420 nan 0.000 0.241 42 P C 0.313 177.622 177.300 0.016 0.000 1.191 42 P CA 0.800 63.910 63.100 0.016 0.000 0.771 42 P CB 0.293 32.001 31.700 0.013 0.000 0.929 43 M N -0.978 118.620 119.600 -0.003 0.000 2.528 43 M HA 0.148 4.628 4.480 -0.000 0.000 0.318 43 M C 1.625 177.895 176.300 -0.050 0.000 1.195 43 M CA -0.980 54.311 55.300 -0.016 0.000 1.000 43 M CB 1.403 33.989 32.600 -0.024 0.000 1.615 43 M HN -0.359 nan 8.290 nan 0.000 0.469 44 V N 1.513 121.393 119.914 -0.057 0.000 2.407 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 44 V C 2.099 178.049 176.094 -0.241 0.000 1.055 44 V CA 1.384 63.599 62.300 -0.142 0.000 1.049 44 V CB -0.735 31.035 31.823 -0.088 0.000 0.662 44 V HN 0.759 nan 8.190 nan 0.000 0.455 45 L N 0.416 121.535 121.223 -0.174 0.000 2.083 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 45 L C 2.110 178.880 176.870 -0.167 0.000 1.083 45 L CA 1.948 56.669 54.840 -0.197 0.000 0.752 45 L CB -0.884 41.118 42.059 -0.096 0.000 0.899 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 D N 0.085 120.415 120.400 -0.117 0.000 2.123 46 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 46 D C 2.153 178.366 176.300 -0.145 0.000 0.992 46 D CA 1.629 55.577 54.000 -0.088 0.000 0.833 46 D CB -0.165 40.604 40.800 -0.053 0.000 0.954 46 D HN 0.528 nan 8.370 nan 0.000 0.455 47 A N 0.805 123.479 122.820 -0.242 0.000 1.898 47 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 47 A C 2.442 179.760 177.584 -0.443 0.000 1.181 47 A CA 0.760 52.568 52.037 -0.381 0.000 0.620 47 A CB -0.738 17.833 19.000 -0.716 0.000 0.819 47 A HN 0.181 nan 8.150 nan 0.000 0.442 48 L N -0.618 120.305 121.223 -0.500 0.000 2.083 48 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 48 L C 2.397 179.143 176.870 -0.208 0.000 1.083 48 L CA 1.087 55.583 54.840 -0.573 0.000 0.752 48 L CB -0.440 40.998 42.059 -1.035 0.000 0.899 48 L HN 0.382 nan 8.230 nan 0.000 0.433 49 I N -0.337 120.197 120.570 -0.060 0.000 2.353 49 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 49 I C 2.648 178.774 176.117 0.016 0.000 1.119 49 I CA 1.065 62.436 61.300 0.118 0.000 1.417 49 I CB -0.189 37.865 38.000 0.091 0.000 1.078 49 I HN 0.224 nan 8.210 nan 0.000 0.421 50 K N 1.709 122.077 120.400 -0.054 0.000 2.002 50 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 50 K C 2.138 178.697 176.600 -0.067 0.000 1.048 50 K CA 1.569 57.826 56.287 -0.051 0.000 0.930 50 K CB -0.114 32.350 32.500 -0.060 0.000 0.714 50 K HN 0.135 nan 8.250 nan 0.000 0.438 51 I N 1.412 121.895 120.570 -0.144 0.000 2.091 51 I HA -0.360 3.810 4.170 -0.000 0.000 0.239 51 I C 2.633 178.674 176.117 -0.127 0.000 1.061 51 I CA 1.624 62.799 61.300 -0.208 0.000 1.317 51 I CB -0.297 37.401 38.000 -0.503 0.000 1.031 51 I HN 0.257 nan 8.210 nan 0.000 0.401 52 K N 0.603 120.970 120.400 -0.055 0.000 2.063 52 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 52 K C 1.806 178.402 176.600 -0.007 0.000 1.048 52 K CA 1.782 58.072 56.287 0.005 0.000 0.928 52 K CB -0.048 32.500 32.500 0.080 0.000 0.713 52 K HN 0.284 nan 8.250 nan 0.000 0.442 53 N N 0.499 119.196 118.700 -0.005 0.000 2.409 53 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 53 N C 0.746 176.255 175.510 -0.001 0.000 1.032 53 N CA 1.001 54.048 53.050 -0.005 0.000 0.898 53 N CB 0.313 38.798 38.487 -0.003 0.000 0.971 53 N HN 0.393 nan 8.380 nan 0.000 0.441 54 E N -0.977 119.223 120.200 0.001 0.000 2.421 54 E HA 0.241 4.591 4.350 -0.000 0.000 0.209 54 E C 1.216 177.834 176.600 0.030 0.000 0.871 54 E CA 0.114 56.522 56.400 0.013 0.000 1.064 54 E CB 0.689 30.396 29.700 0.013 0.000 1.075 54 E HN 0.150 nan 8.360 nan 0.000 0.513 55 L N -0.034 121.211 121.223 0.038 0.000 2.624 55 L HA 0.287 4.627 4.340 -0.000 0.000 0.222 55 L C 0.121 177.059 176.870 0.112 0.000 1.046 55 L CA 0.154 55.049 54.840 0.091 0.000 0.872 55 L CB 0.805 42.959 42.059 0.158 0.000 1.190 55 L HN -0.064 nan 8.230 nan 0.000 0.487 56 D N -0.439 120.006 120.400 0.074 0.000 2.362 56 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 56 D C 0.511 176.835 176.300 0.039 0.000 1.329 56 D CA -0.042 54.016 54.000 0.097 0.000 0.944 56 D CB 0.885 41.839 40.800 0.256 0.000 1.471 56 D HN 0.015 nan 8.370 nan 0.000 0.533 57 S N 0.802 116.514 115.700 0.021 0.000 2.660 57 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 57 S C 1.549 176.144 174.600 -0.009 0.000 0.966 57 S CA 0.869 59.066 58.200 -0.005 0.000 0.940 57 S CB -0.516 62.676 63.200 -0.014 0.000 0.773 57 S HN 0.498 nan 8.310 nan 0.000 0.535 58 T N -0.965 113.600 114.554 0.019 0.000 3.065 58 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 58 T C 0.480 175.202 174.700 0.037 0.000 1.099 58 T CA -0.464 61.645 62.100 0.014 0.000 1.063 58 T CB -0.486 68.395 68.868 0.021 0.000 0.948 58 T HN 0.302 nan 8.240 nan 0.000 0.506 59 L N 3.503 124.765 121.223 0.065 0.000 2.534 59 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 59 L C -0.530 176.415 176.870 0.125 0.000 1.178 59 L CA 0.731 55.647 54.840 0.126 0.000 0.907 59 L CB -0.010 42.105 42.059 0.093 0.000 1.164 59 L HN 0.143 nan 8.230 nan 0.000 0.482 60 T N 6.852 121.503 114.554 0.162 0.000 2.841 60 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 60 T C -0.873 173.950 174.700 0.205 0.000 1.000 60 T CA -0.100 62.015 62.100 0.026 0.000 0.977 60 T CB 0.816 69.692 68.868 0.013 0.000 0.979 60 T HN 0.447 nan 8.240 nan 0.000 0.446 61 F N -0.847 119.107 119.950 0.007 0.000 2.741 61 F HA 0.646 5.173 4.527 -0.000 0.000 0.311 61 F C -0.692 175.112 175.800 0.007 0.000 1.149 61 F CA -1.634 56.372 58.000 0.011 0.000 0.930 61 F CB 1.132 40.125 39.000 -0.011 0.000 1.312 61 F HN 0.216 nan 8.300 nan 0.000 0.450 62 R N 1.926 122.565 120.500 0.232 0.000 2.410 62 R HA 0.734 5.074 4.340 -0.000 0.000 0.288 62 R C -0.534 175.889 176.300 0.206 0.000 1.051 62 R CA -0.857 55.322 56.100 0.132 0.000 1.021 62 R CB 1.252 31.619 30.300 0.110 0.000 1.032 62 R HN 0.868 nan 8.270 nan 0.000 0.481 63 R N 0.151 120.726 120.500 0.125 0.000 2.739 63 R HA 0.209 4.549 4.340 -0.000 0.000 0.266 63 R C -1.358 174.982 176.300 0.067 0.000 1.044 63 R CA -0.574 55.605 56.100 0.132 0.000 0.885 63 R CB 1.092 31.530 30.300 0.230 0.000 1.260 63 R HN 0.666 nan 8.270 nan 0.000 0.477 64 S N -0.027 115.706 115.700 0.055 0.000 4.471 64 S HA 0.020 4.490 4.470 -0.000 0.000 0.191 64 S C 1.455 176.073 174.600 0.029 0.000 1.128 64 S CA 0.623 58.844 58.200 0.034 0.000 1.153 64 S CB -0.715 62.502 63.200 0.029 0.000 1.583 64 S HN 0.849 nan 8.310 nan 0.000 0.590 65 C N 3.233 122.550 119.300 0.027 0.000 2.446 65 C HA 0.489 4.949 4.460 -0.000 0.000 0.279 65 C C 1.915 176.916 174.990 0.019 0.000 1.366 65 C CA 1.062 60.093 59.018 0.021 0.000 1.763 65 C CB -1.059 26.693 27.740 0.019 0.000 1.929 65 C HN 0.828 nan 8.230 nan 0.000 0.509 66 R N 1.747 122.261 120.500 0.022 0.000 3.953 66 R HA -0.254 4.086 4.340 -0.000 0.000 0.448 66 R C 0.697 177.002 176.300 0.008 0.000 1.016 66 R CA 2.265 58.375 56.100 0.016 0.000 1.398 66 R CB -1.969 28.341 30.300 0.016 0.000 2.021 66 R HN 0.921 nan 8.270 nan 0.000 0.538 67 E N -1.036 119.169 120.200 0.008 0.000 2.603 67 E HA 0.324 4.674 4.350 -0.000 0.000 0.211 67 E C 0.758 177.359 176.600 0.002 0.000 0.995 67 E CA 0.230 56.633 56.400 0.004 0.000 0.990 67 E CB 0.710 30.413 29.700 0.006 0.000 1.036 67 E HN 0.429 nan 8.360 nan 0.000 0.475 68 G N 1.660 110.462 108.800 0.002 0.000 2.160 68 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 68 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 68 G C 0.458 175.356 174.900 -0.003 0.000 1.022 68 G CA 0.545 45.643 45.100 -0.003 0.000 0.741 68 G HN 0.410 nan 8.290 nan 0.000 0.508 69 I N -0.228 120.345 120.570 0.004 0.000 4.312 69 I HA 0.199 4.369 4.170 -0.000 0.000 0.324 69 I C 2.467 178.593 176.117 0.014 0.000 1.298 69 I CA 1.108 62.411 61.300 0.005 0.000 1.231 69 I CB 0.005 38.011 38.000 0.011 0.000 1.152 69 I HN 0.640 nan 8.210 nan 0.000 0.421 70 C N 0.080 119.391 119.300 0.019 0.000 2.485 70 C HA 0.559 5.018 4.460 -0.000 0.000 0.277 70 C C 2.091 177.101 174.990 0.034 0.000 1.376 70 C CA 0.357 59.392 59.018 0.028 0.000 1.759 70 C CB -0.732 27.026 27.740 0.031 0.000 1.970 70 C HN 0.721 nan 8.230 nan 0.000 0.509 71 G N 0.668 109.484 108.800 0.027 0.000 2.176 71 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 71 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 71 G C 0.990 175.910 174.900 0.034 0.000 0.979 71 G CA 0.725 45.840 45.100 0.026 0.000 0.641 71 G HN 0.609 nan 8.290 nan 0.000 0.530 72 S N -0.302 115.425 115.700 0.046 0.000 2.382 72 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 72 S C 2.432 177.066 174.600 0.057 0.000 1.027 72 S CA 1.781 60.018 58.200 0.061 0.000 0.991 72 S CB -0.482 62.759 63.200 0.068 0.000 0.823 72 S HN 1.566 nan 8.310 nan 0.000 0.469 73 C N 2.189 121.517 119.300 0.046 0.000 2.524 73 C HA 0.747 5.207 4.460 -0.000 0.000 0.301 73 C C 1.112 176.105 174.990 0.005 0.000 1.296 73 C CA -1.547 57.498 59.018 0.044 0.000 1.683 73 C CB -2.278 25.484 27.740 0.036 0.000 1.764 73 C HN 0.412 nan 8.230 nan 0.000 0.597 74 A N 2.066 124.879 122.820 -0.010 0.000 2.565 74 A HA 0.529 4.849 4.320 -0.000 0.000 0.237 74 A C 0.062 177.626 177.584 -0.033 0.000 1.053 74 A CA 1.110 53.125 52.037 -0.037 0.000 0.755 74 A CB -0.122 18.836 19.000 -0.071 0.000 0.980 74 A HN 1.093 nan 8.150 nan 0.000 0.506 75 M N 0.959 120.541 119.600 -0.030 0.000 3.147 75 M HA 0.399 4.879 4.480 -0.000 0.000 0.276 75 M C -1.210 175.090 176.300 -0.001 0.000 1.211 75 M CA -0.865 54.424 55.300 -0.019 0.000 0.820 75 M CB 1.482 34.071 32.600 -0.019 0.000 1.621 75 M HN 0.522 nan 8.290 nan 0.000 0.507 76 N N 1.264 119.982 118.700 0.030 0.000 2.437 76 N HA 0.583 5.323 4.740 -0.000 0.000 0.259 76 N C -2.040 173.529 175.510 0.099 0.000 0.983 76 N CA -0.228 52.860 53.050 0.063 0.000 0.937 76 N CB 1.012 39.542 38.487 0.071 0.000 1.122 76 N HN 0.689 nan 8.380 nan 0.000 0.499 77 I N 2.770 123.386 120.570 0.076 0.000 2.382 77 I HA 0.273 4.442 4.170 -0.000 0.000 0.286 77 I C 0.625 176.796 176.117 0.089 0.000 1.002 77 I CA -0.566 60.782 61.300 0.081 0.000 1.135 77 I CB 1.632 39.661 38.000 0.048 0.000 1.288 77 I HN 0.691 nan 8.210 nan 0.000 0.448 78 A N 4.762 127.648 122.820 0.111 0.000 2.791 78 A HA -0.080 4.240 4.320 -0.000 0.000 0.292 78 A C 1.459 179.094 177.584 0.086 0.000 1.487 78 A CA 0.979 53.071 52.037 0.092 0.000 0.760 78 A CB -1.870 17.168 19.000 0.062 0.000 1.031 78 A HN 1.802 nan 8.150 nan 0.000 0.503 79 G N -2.789 106.076 108.800 0.108 0.000 2.267 79 G HA2 0.143 4.102 3.960 -0.000 0.000 0.257 79 G HA3 0.143 4.102 3.960 -0.000 0.000 0.257 79 G C 1.485 176.425 174.900 0.065 0.000 0.998 79 G CA 1.120 46.266 45.100 0.076 0.000 0.620 79 G HN 2.687 nan 8.290 nan 0.000 0.529 80 G N -0.357 108.479 108.800 0.060 0.000 2.448 80 G HA2 0.555 4.515 3.960 -0.000 0.000 0.324 80 G HA3 0.555 4.515 3.960 -0.000 0.000 0.324 80 G C -0.604 174.319 174.900 0.038 0.000 1.203 80 G CA -0.566 44.562 45.100 0.048 0.000 0.954 80 G HN 0.218 nan 8.290 nan 0.000 0.480 81 N N 0.505 119.222 118.700 0.028 0.000 2.497 81 N HA 0.532 5.272 4.740 -0.000 0.000 0.271 81 N C 0.186 175.692 175.510 -0.007 0.000 1.142 81 N CA 0.218 53.272 53.050 0.007 0.000 0.965 81 N CB 1.631 40.115 38.487 -0.005 0.000 1.077 81 N HN 0.556 nan 8.380 nan 0.000 0.462 82 T N 0.420 114.966 114.554 -0.013 0.000 2.661 82 T HA 0.416 4.766 4.350 -0.000 0.000 0.305 82 T C -1.554 173.132 174.700 -0.024 0.000 1.441 82 T CA -0.697 61.392 62.100 -0.018 0.000 0.999 82 T CB 0.232 69.096 68.868 -0.007 0.000 1.650 82 T HN 0.217 nan 8.240 nan 0.000 0.489 83 L N 2.619 123.828 121.223 -0.023 0.000 2.265 83 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 83 L C 1.842 178.694 176.870 -0.029 0.000 1.058 83 L CA -0.593 54.233 54.840 -0.024 0.000 0.809 83 L CB 1.119 43.167 42.059 -0.019 0.000 1.179 83 L HN 0.925 nan 8.230 nan 0.000 0.429 84 A N 2.816 125.609 122.820 -0.045 0.000 1.940 84 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 84 A C 2.188 179.736 177.584 -0.060 0.000 1.176 84 A CA 2.000 53.993 52.037 -0.074 0.000 0.631 84 A CB -0.854 18.062 19.000 -0.139 0.000 0.814 84 A HN 1.020 nan 8.150 nan 0.000 0.446 85 C N -1.601 117.675 119.300 -0.040 0.000 2.449 85 C HA 0.098 4.558 4.460 -0.000 0.000 0.283 85 C C 2.029 177.008 174.990 -0.018 0.000 1.453 85 C CA 1.274 60.277 59.018 -0.026 0.000 1.779 85 C CB -1.817 25.918 27.740 -0.008 0.000 1.779 85 C HN 0.712 nan 8.230 nan 0.000 0.546 86 T N -4.398 110.146 114.554 -0.016 0.000 3.111 86 T HA 0.234 4.583 4.350 -0.000 0.000 0.284 86 T C -0.034 174.662 174.700 -0.007 0.000 0.983 86 T CA -0.136 61.958 62.100 -0.010 0.000 0.900 86 T CB -0.172 68.690 68.868 -0.010 0.000 1.132 86 T HN 0.266 nan 8.240 nan 0.000 0.531 87 K N 3.284 123.678 120.400 -0.009 0.000 2.273 87 K HA 0.319 4.639 4.320 -0.000 0.000 0.287 87 K C -0.098 176.508 176.600 0.011 0.000 1.089 87 K CA -0.531 55.756 56.287 0.000 0.000 0.909 87 K CB 0.303 32.803 32.500 -0.000 0.000 1.123 87 K HN -0.032 nan 8.250 nan 0.000 0.473 88 K N 4.068 124.478 120.400 0.016 0.000 2.489 88 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 88 K C 0.316 176.945 176.600 0.048 0.000 1.000 88 K CA 0.053 56.355 56.287 0.025 0.000 1.012 88 K CB 0.239 32.752 32.500 0.021 0.000 0.903 88 K HN 0.634 nan 8.250 nan 0.000 0.485 89 I N 2.159 122.771 120.570 0.069 0.000 2.648 89 I HA -0.128 4.042 4.170 -0.000 0.000 0.284 89 I C 1.054 177.219 176.117 0.079 0.000 1.153 89 I CA 0.152 61.531 61.300 0.131 0.000 1.426 89 I CB 0.304 38.413 38.000 0.181 0.000 1.381 89 I HN 0.397 nan 8.210 nan 0.000 0.571 90 D N 9.255 129.690 120.400 0.059 0.000 2.338 90 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 90 D C -1.559 174.733 176.300 -0.013 0.000 1.237 90 D CA -1.974 52.033 54.000 0.011 0.000 0.883 90 D CB 1.444 42.239 40.800 -0.009 0.000 1.087 90 D HN 0.214 nan 8.370 nan 0.000 0.485 91 P HA -0.082 nan 4.420 nan 0.000 0.220 91 P C 0.227 177.513 177.300 -0.024 0.000 1.148 91 P CA 0.334 63.429 63.100 -0.008 0.000 0.803 91 P CB 0.069 31.770 31.700 0.002 0.000 0.782 92 D N 0.551 120.935 120.400 -0.027 0.000 2.383 92 D HA -0.061 4.579 4.640 -0.000 0.000 0.275 92 D C 1.139 177.409 176.300 -0.051 0.000 1.344 92 D CA 0.281 54.262 54.000 -0.031 0.000 0.984 92 D CB -0.017 40.767 40.800 -0.026 0.000 1.104 92 D HN 0.054 nan 8.370 nan 0.000 0.524 93 L N 2.913 124.109 121.223 -0.046 0.000 2.551 93 L HA -0.115 4.225 4.340 -0.000 0.000 0.228 93 L C 2.161 178.996 176.870 -0.058 0.000 1.153 93 L CA 0.678 55.482 54.840 -0.059 0.000 0.851 93 L CB -0.451 41.584 42.059 -0.040 0.000 0.959 93 L HN 0.380 nan 8.230 nan 0.000 0.451 94 S N -1.335 114.337 115.700 -0.045 0.000 2.562 94 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 94 S C 0.701 175.273 174.600 -0.046 0.000 0.975 94 S CA -0.099 58.078 58.200 -0.039 0.000 0.918 94 S CB -0.066 63.118 63.200 -0.026 0.000 0.772 94 S HN 0.326 nan 8.310 nan 0.000 0.531 95 K N 1.567 121.930 120.400 -0.063 0.000 2.221 95 K HA 0.441 4.761 4.320 -0.000 0.000 0.258 95 K C -0.983 175.551 176.600 -0.110 0.000 0.944 95 K CA -0.425 55.822 56.287 -0.066 0.000 0.823 95 K CB 1.611 34.080 32.500 -0.052 0.000 1.113 95 K HN -0.047 nan 8.250 nan 0.000 0.431 96 T N 1.966 116.465 114.554 -0.092 0.000 2.817 96 T HA 0.138 4.488 4.350 -0.000 0.000 0.293 96 T C -0.079 174.556 174.700 -0.108 0.000 0.964 96 T CA -0.196 61.829 62.100 -0.126 0.000 1.085 96 T CB 0.819 69.645 68.868 -0.069 0.000 0.921 96 T HN 0.374 nan 8.240 nan 0.000 0.502 97 T N 5.381 119.827 114.554 -0.181 0.000 2.743 97 T HA 0.253 4.603 4.350 -0.000 0.000 0.293 97 T C 0.337 175.068 174.700 0.052 0.000 0.945 97 T CA -0.586 61.486 62.100 -0.048 0.000 1.030 97 T CB 0.427 69.289 68.868 -0.010 0.000 0.912 97 T HN 0.353 nan 8.240 nan 0.000 0.483 98 K N 3.520 123.960 120.400 0.067 0.000 2.172 98 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 98 K C -0.436 176.190 176.600 0.043 0.000 1.013 98 K CA -0.467 55.845 56.287 0.042 0.000 0.913 98 K CB 1.330 33.903 32.500 0.123 0.000 1.055 98 K HN 0.520 nan 8.250 nan 0.000 0.461 99 I N 3.395 123.907 120.570 -0.098 0.000 2.466 99 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 99 I C -1.037 174.941 176.117 -0.232 0.000 1.026 99 I CA -0.885 60.379 61.300 -0.059 0.000 1.078 99 I CB 1.066 39.055 38.000 -0.020 0.000 1.249 99 I HN 0.525 nan 8.210 nan 0.000 0.429 100 Y N 5.574 125.886 120.300 0.019 0.000 2.634 100 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 100 Y C -2.430 173.390 175.900 -0.132 0.000 1.058 100 Y CA -2.300 55.760 58.100 -0.067 0.000 1.081 100 Y CB 1.612 39.997 38.460 -0.125 0.000 1.295 100 Y HN 0.328 nan 8.280 nan 0.000 0.487 101 P HA 0.168 nan 4.420 nan 0.000 0.274 101 P C -0.672 176.578 177.300 -0.083 0.000 1.256 101 P CA -0.469 62.576 63.100 -0.092 0.000 0.795 101 P CB 0.586 32.173 31.700 -0.187 0.000 1.038 102 L N 1.440 122.621 121.223 -0.071 0.000 2.529 102 L HA 0.040 4.380 4.340 -0.000 0.000 0.287 102 L C -1.912 174.895 176.870 -0.105 0.000 1.241 102 L CA -1.186 53.612 54.840 -0.069 0.000 0.857 102 L CB -0.660 41.347 42.059 -0.086 0.000 1.113 102 L HN 0.249 nan 8.230 nan 0.000 0.504 103 P HA 0.058 nan 4.420 nan 0.000 0.271 103 P C -0.430 176.735 177.300 -0.225 0.000 1.216 103 P CA 0.016 62.983 63.100 -0.222 0.000 0.776 103 P CB 0.338 31.879 31.700 -0.265 0.000 0.881 104 H N 0.234 119.004 119.070 -0.501 0.000 2.756 104 H HA -0.159 4.397 4.556 -0.000 0.000 0.315 104 H C -0.760 174.374 175.328 -0.322 0.000 1.210 104 H CA 0.347 56.115 56.048 -0.466 0.000 1.150 104 H CB -1.033 28.360 29.762 -0.615 0.000 1.463 104 H HN 0.208 nan 8.280 nan 0.000 0.427 105 M N 0.401 119.841 119.600 -0.268 0.000 2.644 105 M HA 0.286 4.766 4.480 -0.000 0.000 0.304 105 M C -0.234 175.892 176.300 -0.291 0.000 1.215 105 M CA -0.702 54.476 55.300 -0.203 0.000 0.871 105 M CB 1.135 33.686 32.600 -0.082 0.000 1.740 105 M HN 0.115 nan 8.290 nan 0.000 0.464 106 Y N 0.500 120.765 120.300 -0.058 0.000 2.359 106 Y HA 0.303 4.853 4.550 -0.000 0.000 0.334 106 Y C 0.432 176.311 175.900 -0.035 0.000 1.058 106 Y CA -0.209 57.850 58.100 -0.069 0.000 1.244 106 Y CB 0.474 38.915 38.460 -0.033 0.000 1.187 106 Y HN 0.233 nan 8.280 nan 0.000 0.510 107 V N 5.636 125.605 119.914 0.091 0.000 2.432 107 V HA 0.020 4.140 4.120 -0.000 0.000 0.271 107 V C 0.753 177.005 176.094 0.263 0.000 1.046 107 V CA -0.261 62.121 62.300 0.138 0.000 0.945 107 V CB 0.862 32.769 31.823 0.140 0.000 0.992 107 V HN 0.822 nan 8.190 nan 0.000 0.471 108 V N 3.883 123.958 119.914 0.268 0.000 2.302 108 V HA 0.038 4.158 4.120 -0.000 0.000 0.243 108 V C 0.741 177.065 176.094 0.384 0.000 1.036 108 V CA 1.554 64.025 62.300 0.285 0.000 1.020 108 V CB -0.261 31.675 31.823 0.188 0.000 0.657 108 V HN 0.929 nan 8.190 nan 0.000 0.453 109 K N -1.288 119.316 120.400 0.340 0.000 2.589 109 K HA 0.256 4.576 4.320 -0.000 0.000 0.265 109 K C -0.551 176.237 176.600 0.313 0.000 0.935 109 K CA -0.292 56.185 56.287 0.317 0.000 0.850 109 K CB 1.480 34.063 32.500 0.139 0.000 1.372 109 K HN 0.054 nan 8.250 nan 0.000 0.420 110 D N 1.296 121.912 120.400 0.360 0.000 4.078 110 D HA -0.314 4.326 4.640 -0.000 0.000 0.196 110 D C 0.792 177.311 176.300 0.365 0.000 0.717 110 D CA 2.448 56.668 54.000 0.367 0.000 0.950 110 D CB -0.454 40.497 40.800 0.252 0.000 0.423 110 D HN 0.585 nan 8.370 nan 0.000 0.373 111 L N 0.469 121.851 121.223 0.265 0.000 2.688 111 L HA 0.219 4.558 4.340 -0.000 0.000 0.234 111 L C 0.001 176.960 176.870 0.148 0.000 1.192 111 L CA -0.191 54.759 54.840 0.183 0.000 0.984 111 L CB 0.371 42.529 42.059 0.164 0.000 1.232 111 L HN -0.055 nan 8.230 nan 0.000 0.465 112 V N 2.042 122.055 119.914 0.164 0.000 2.313 112 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 112 V C -2.090 174.078 176.094 0.123 0.000 1.017 112 V CA -1.425 60.956 62.300 0.134 0.000 0.823 112 V CB 1.398 33.301 31.823 0.135 0.000 1.010 112 V HN 0.026 nan 8.190 nan 0.000 0.443 113 P HA 0.253 nan 4.420 nan 0.000 0.284 113 P C -0.979 176.368 177.300 0.079 0.000 1.258 113 P CA -0.459 62.675 63.100 0.057 0.000 0.824 113 P CB 1.412 33.108 31.700 -0.008 0.000 1.038 114 D N 1.989 122.455 120.400 0.109 0.000 2.352 114 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 114 D C 0.696 177.040 176.300 0.074 0.000 1.224 114 D CA -0.104 53.968 54.000 0.121 0.000 0.879 114 D CB -0.104 40.792 40.800 0.159 0.000 1.057 114 D HN 0.223 nan 8.370 nan 0.000 0.491 115 L N 2.861 124.092 121.223 0.014 0.000 2.611 115 L HA -0.011 4.328 4.340 -0.000 0.000 0.229 115 L C 2.163 178.936 176.870 -0.161 0.000 1.137 115 L CA 0.019 54.754 54.840 -0.176 0.000 0.901 115 L CB -0.153 41.631 42.059 -0.459 0.000 1.098 115 L HN 0.349 nan 8.230 nan 0.000 0.456 116 S N -0.836 114.923 115.700 0.099 0.000 2.447 116 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 116 S C 1.686 176.398 174.600 0.186 0.000 1.006 116 S CA 1.400 59.733 58.200 0.222 0.000 0.957 116 S CB -0.349 62.989 63.200 0.231 0.000 0.773 116 S HN 0.518 nan 8.310 nan 0.000 0.507 117 N N 1.165 119.956 118.700 0.151 0.000 2.250 117 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 117 N C 1.352 176.974 175.510 0.186 0.000 1.017 117 N CA 1.132 54.275 53.050 0.154 0.000 0.866 117 N CB -0.664 37.909 38.487 0.143 0.000 0.985 117 N HN 0.430 nan 8.380 nan 0.000 0.429 118 F N 0.188 120.138 119.950 -0.000 0.000 2.126 118 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 118 F C 1.374 177.185 175.800 0.019 0.000 1.096 118 F CA 1.511 59.492 58.000 -0.032 0.000 1.255 118 F CB -0.463 38.413 39.000 -0.208 0.000 0.997 118 F HN 0.071 nan 8.300 nan 0.000 0.479 119 Y N 0.190 120.633 120.300 0.239 0.000 2.314 119 Y HA 0.044 4.593 4.550 -0.000 0.000 0.293 119 Y C 2.536 178.493 175.900 0.094 0.000 1.129 119 Y CA 0.560 58.739 58.100 0.132 0.000 1.201 119 Y CB -1.530 37.045 38.460 0.191 0.000 0.999 119 Y HN 0.167 nan 8.280 nan 0.000 0.541 120 A N -0.048 122.907 122.820 0.225 0.000 1.968 120 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 120 A C 2.097 179.724 177.584 0.072 0.000 1.169 120 A CA 1.281 53.398 52.037 0.132 0.000 0.638 120 A CB -0.516 18.549 19.000 0.108 0.000 0.812 120 A HN 0.515 nan 8.150 nan 0.000 0.446 121 Q N -1.829 118.004 119.800 0.056 0.000 2.079 121 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 121 Q C 2.015 178.015 176.000 0.001 0.000 0.974 121 Q CA 1.669 57.479 55.803 0.012 0.000 0.840 121 Q CB -0.393 28.349 28.738 0.006 0.000 0.898 121 Q HN 0.801 nan 8.270 nan 0.000 0.430 122 Y N 2.201 122.404 120.300 -0.162 0.000 2.145 122 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 122 Y C 1.808 177.672 175.900 -0.061 0.000 1.145 122 Y CA 1.476 59.490 58.100 -0.143 0.000 1.148 122 Y CB -0.036 38.322 38.460 -0.170 0.000 0.981 122 Y HN -0.085 nan 8.280 nan 0.000 0.507 123 K N -0.208 120.124 120.400 -0.114 0.000 2.152 123 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 123 K C 2.246 178.750 176.600 -0.160 0.000 1.048 123 K CA 1.651 57.833 56.287 -0.175 0.000 0.933 123 K CB -0.531 31.945 32.500 -0.040 0.000 0.721 123 K HN 0.448 nan 8.250 nan 0.000 0.447 124 S N 1.658 117.298 115.700 -0.101 0.000 2.474 124 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 124 S C 1.841 176.359 174.600 -0.135 0.000 0.997 124 S CA 0.798 58.945 58.200 -0.090 0.000 0.949 124 S CB -0.655 62.520 63.200 -0.042 0.000 0.766 124 S HN 0.454 nan 8.310 nan 0.000 0.517 125 I N -1.624 118.833 120.570 -0.189 0.000 3.875 125 I HA 0.383 4.553 4.170 -0.000 0.000 0.329 125 I C -0.194 175.699 176.117 -0.374 0.000 1.295 125 I CA -0.305 60.873 61.300 -0.204 0.000 1.129 125 I CB -0.738 37.190 38.000 -0.120 0.000 1.008 125 I HN 0.056 nan 8.210 nan 0.000 0.413 126 E N 1.647 121.557 120.200 -0.484 0.000 2.302 126 E HA -0.134 4.216 4.350 -0.000 0.000 0.186 126 E C -2.092 173.716 176.600 -1.320 0.000 1.444 126 E CA 0.138 55.990 56.400 -0.914 0.000 0.671 126 E CB -1.059 28.099 29.700 -0.903 0.000 1.122 126 E HN 0.453 nan 8.360 nan 0.000 0.366 127 P HA 0.038 nan 4.420 nan 0.000 0.237 127 P C -1.136 175.623 177.300 -0.900 0.000 1.788 127 P CA 0.485 63.045 63.100 -0.900 0.000 1.061 127 P CB -0.725 30.665 31.700 -0.517 0.000 1.967 128 Y N -0.914 118.449 120.300 -1.562 0.000 2.604 128 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 128 Y C -1.053 174.042 175.900 -1.341 0.000 1.158 128 Y CA -2.100 55.247 58.100 -1.256 0.000 1.056 128 Y CB 0.175 38.303 38.460 -0.552 0.000 1.330 128 Y HN -0.122 nan 8.280 nan 0.000 0.457 129 L N 2.996 123.883 121.223 -0.559 0.000 2.499 129 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 129 L C -0.731 176.119 176.870 -0.035 0.000 1.195 129 L CA 0.322 55.099 54.840 -0.104 0.000 0.882 129 L CB 0.264 42.465 42.059 0.236 0.000 1.133 129 L HN 0.714 nan 8.230 nan 0.000 0.483 130 K N 5.602 125.976 120.400 -0.042 0.000 2.463 130 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 130 K C -1.023 175.659 176.600 0.136 0.000 0.942 130 K CA -0.769 55.486 56.287 -0.053 0.000 0.814 130 K CB 1.743 34.009 32.500 -0.391 0.000 1.122 130 K HN 0.479 nan 8.250 nan 0.000 0.425 131 K N 2.017 122.501 120.400 0.141 0.000 2.259 131 K HA 0.318 4.637 4.320 -0.000 0.000 0.249 131 K C 0.487 177.223 176.600 0.226 0.000 0.942 131 K CA -0.927 55.441 56.287 0.135 0.000 0.816 131 K CB 1.631 34.123 32.500 -0.014 0.000 1.155 131 K HN 0.236 nan 8.250 nan 0.000 0.428 132 K N 0.730 121.207 120.400 0.127 0.000 2.026 132 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 132 K C 0.407 177.056 176.600 0.082 0.000 1.048 132 K CA 1.468 57.807 56.287 0.087 0.000 0.929 132 K CB -0.041 32.427 32.500 -0.053 0.000 0.713 132 K HN 0.561 nan 8.250 nan 0.000 0.439 133 D N 1.371 121.797 120.400 0.043 0.000 2.485 133 D HA 0.075 4.714 4.640 -0.000 0.000 0.229 133 D C -0.141 176.192 176.300 0.054 0.000 1.101 133 D CA 0.021 54.045 54.000 0.041 0.000 0.906 133 D CB 0.490 41.303 40.800 0.023 0.000 1.019 133 D HN 0.025 nan 8.370 nan 0.000 0.516 134 E N 0.789 121.029 120.200 0.066 0.000 2.465 134 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 134 E C 1.395 178.038 176.600 0.071 0.000 1.053 134 E CA 0.004 56.452 56.400 0.079 0.000 0.869 134 E CB 0.308 30.047 29.700 0.065 0.000 0.977 134 E HN 0.421 nan 8.360 nan 0.000 0.483 135 S N 0.086 115.820 115.700 0.056 0.000 2.584 135 S HA -0.112 4.358 4.470 -0.000 0.000 0.240 135 S C 1.623 176.252 174.600 0.050 0.000 0.975 135 S CA 1.070 59.296 58.200 0.043 0.000 0.949 135 S CB -0.341 62.879 63.200 0.034 0.000 0.761 135 S HN 0.222 nan 8.310 nan 0.000 0.536 136 K N 0.282 120.729 120.400 0.079 0.000 2.506 136 K HA 0.346 4.666 4.320 -0.000 0.000 0.204 136 K C 0.232 176.888 176.600 0.095 0.000 1.045 136 K CA -0.439 55.900 56.287 0.087 0.000 1.074 136 K CB -0.379 32.192 32.500 0.118 0.000 0.842 136 K HN 0.648 nan 8.250 nan 0.000 0.514 137 Q N -0.578 119.276 119.800 0.090 0.000 2.349 137 Q HA 0.324 4.664 4.340 -0.000 0.000 0.287 137 Q C 1.263 177.261 176.000 -0.004 0.000 1.044 137 Q CA 1.204 57.046 55.803 0.065 0.000 0.918 137 Q CB 0.759 29.527 28.738 0.051 0.000 1.242 137 Q HN 0.686 nan 8.270 nan 0.000 0.405 138 G N 1.971 110.734 108.800 -0.062 0.000 2.328 138 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.256 138 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.256 138 G C 1.046 175.902 174.900 -0.075 0.000 1.014 138 G CA 0.596 45.652 45.100 -0.074 0.000 0.620 138 G HN 0.562 nan 8.290 nan 0.000 0.530 139 K N 0.653 121.020 120.400 -0.054 0.000 2.001 139 K HA 0.060 4.380 4.320 -0.000 0.000 0.208 139 K C 1.048 177.610 176.600 -0.063 0.000 1.048 139 K CA 1.416 57.679 56.287 -0.040 0.000 0.932 139 K CB -0.006 32.488 32.500 -0.009 0.000 0.715 139 K HN 0.676 nan 8.250 nan 0.000 0.437 140 E N 0.119 120.259 120.200 -0.100 0.000 2.429 140 E HA 0.174 4.523 4.350 -0.000 0.000 0.276 140 E C -1.066 175.401 176.600 -0.221 0.000 0.953 140 E CA -0.566 55.768 56.400 -0.110 0.000 0.787 140 E CB 1.860 31.535 29.700 -0.040 0.000 1.307 140 E HN 0.041 nan 8.360 nan 0.000 0.458 141 Q N 0.971 120.677 119.800 -0.158 0.000 2.315 141 Q HA 0.029 4.369 4.340 -0.000 0.000 0.289 141 Q C -0.841 175.092 176.000 -0.112 0.000 1.044 141 Q CA 0.475 56.173 55.803 -0.176 0.000 0.920 141 Q CB 0.103 28.801 28.738 -0.067 0.000 1.214 141 Q HN 0.315 nan 8.270 nan 0.000 0.392 142 Y N 1.131 121.437 120.300 0.010 0.000 2.301 142 Y HA 0.219 4.769 4.550 -0.000 0.000 0.328 142 Y C 0.376 176.280 175.900 0.006 0.000 1.242 142 Y CA -0.739 57.369 58.100 0.013 0.000 1.323 142 Y CB 0.434 38.907 38.460 0.022 0.000 1.266 142 Y HN 0.443 nan 8.280 nan 0.000 0.527 143 L N 2.904 124.242 121.223 0.191 0.000 2.312 143 L HA 0.472 4.811 4.340 -0.000 0.000 0.281 143 L C -0.253 176.661 176.870 0.073 0.000 1.070 143 L CA -0.488 54.409 54.840 0.095 0.000 0.805 143 L CB 1.327 43.425 42.059 0.065 0.000 1.174 143 L HN 0.598 nan 8.230 nan 0.000 0.434 144 Q N 2.090 121.916 119.800 0.044 0.000 2.295 144 Q HA 0.317 4.657 4.340 -0.000 0.000 0.268 144 Q C -0.989 175.016 176.000 0.008 0.000 1.010 144 Q CA -0.629 55.188 55.803 0.023 0.000 0.856 144 Q CB 2.211 30.961 28.738 0.019 0.000 1.349 144 Q HN 0.756 nan 8.270 nan 0.000 0.412 145 S N 2.887 118.589 115.700 0.003 0.000 2.593 145 S HA 0.232 4.702 4.470 -0.000 0.000 0.269 145 S C 1.311 175.907 174.600 -0.008 0.000 1.334 145 S CA -0.536 57.664 58.200 -0.001 0.000 1.015 145 S CB 0.531 63.730 63.200 -0.001 0.000 0.912 145 S HN 0.747 nan 8.310 nan 0.000 0.541 146 I N 1.074 121.640 120.570 -0.006 0.000 2.194 146 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 146 I C 2.401 178.513 176.117 -0.009 0.000 1.093 146 I CA 1.704 62.998 61.300 -0.009 0.000 1.355 146 I CB -0.441 37.556 38.000 -0.005 0.000 1.046 146 I HN 0.681 nan 8.210 nan 0.000 0.413 147 E N 0.599 120.796 120.200 -0.006 0.000 2.072 147 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 147 E C 1.771 178.365 176.600 -0.010 0.000 0.985 147 E CA 1.152 57.549 56.400 -0.005 0.000 0.801 147 E CB -0.270 29.429 29.700 -0.001 0.000 0.750 147 E HN 0.388 nan 8.360 nan 0.000 0.452 148 D N -0.233 120.159 120.400 -0.014 0.000 2.269 148 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 148 D C 1.892 178.171 176.300 -0.036 0.000 0.963 148 D CA 0.594 54.580 54.000 -0.023 0.000 0.864 148 D CB 0.007 40.793 40.800 -0.022 0.000 0.936 148 D HN -0.039 nan 8.370 nan 0.000 0.505 149 R N 1.207 121.687 120.500 -0.034 0.000 2.115 149 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 149 R C 1.901 178.175 176.300 -0.042 0.000 1.100 149 R CA 1.160 57.228 56.100 -0.053 0.000 0.980 149 R CB -0.534 29.733 30.300 -0.055 0.000 0.875 149 R HN 0.131 nan 8.270 nan 0.000 0.445 150 Q N 0.316 120.104 119.800 -0.019 0.000 2.224 150 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 150 Q C 1.330 177.334 176.000 0.007 0.000 0.970 150 Q CA 1.376 57.180 55.803 0.001 0.000 0.865 150 Q CB 0.090 28.832 28.738 0.006 0.000 0.922 150 Q HN 0.350 nan 8.270 nan 0.000 0.445 151 K N 0.062 120.454 120.400 -0.014 0.000 2.152 151 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 151 K C 1.873 178.454 176.600 -0.031 0.000 1.048 151 K CA 0.995 57.269 56.287 -0.023 0.000 0.933 151 K CB -0.038 32.431 32.500 -0.053 0.000 0.721 151 K HN 0.305 nan 8.250 nan 0.000 0.447 152 L N 0.930 122.133 121.223 -0.033 0.000 2.376 152 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 152 L C 0.229 177.192 176.870 0.156 0.000 1.133 152 L CA 0.218 55.059 54.840 0.000 0.000 0.816 152 L CB -0.401 41.620 42.059 -0.063 0.000 0.933 152 L HN 0.104 nan 8.230 nan 0.000 0.449 153 D N 0.820 121.302 120.400 0.138 0.000 2.455 153 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 153 D C 1.242 177.573 176.300 0.052 0.000 1.138 153 D CA 1.358 55.454 54.000 0.160 0.000 0.877 153 D CB 1.144 42.008 40.800 0.106 0.000 1.187 153 D HN 0.271 nan 8.370 nan 0.000 0.451 154 G N 1.437 110.210 108.800 -0.045 0.000 2.176 154 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 154 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 154 G C 0.859 175.723 174.900 -0.058 0.000 0.979 154 G CA 0.476 45.538 45.100 -0.063 0.000 0.641 154 G HN 0.488 nan 8.290 nan 0.000 0.530 155 L N -1.486 119.709 121.223 -0.046 0.000 2.586 155 L HA 0.235 4.574 4.340 -0.000 0.000 0.204 155 L C 2.302 179.133 176.870 -0.065 0.000 1.053 155 L CA 0.708 55.534 54.840 -0.024 0.000 0.856 155 L CB -0.603 41.454 42.059 -0.003 0.000 1.192 155 L HN 0.304 nan 8.230 nan 0.000 0.484 156 Y N 1.020 121.260 120.300 -0.102 0.000 2.574 156 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 156 Y C 1.602 177.471 175.900 -0.053 0.000 1.142 156 Y CA 0.601 58.639 58.100 -0.103 0.000 1.314 156 Y CB -0.689 37.694 38.460 -0.129 0.000 0.991 156 Y HN 0.121 nan 8.280 nan 0.000 0.555 157 E N 0.277 120.031 120.200 -0.743 0.000 2.511 157 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 157 E C 0.693 177.156 176.600 -0.229 0.000 1.066 157 E CA 0.230 56.291 56.400 -0.566 0.000 0.871 157 E CB -0.404 28.975 29.700 -0.534 0.000 0.863 157 E HN 0.455 nan 8.360 nan 0.000 0.520 158 C N 1.298 120.504 119.300 -0.156 0.000 2.634 158 C HA 0.059 4.519 4.460 -0.000 0.000 0.417 158 C C 1.547 176.508 174.990 -0.049 0.000 1.334 158 C CA -0.267 58.701 59.018 -0.083 0.000 1.829 158 C CB -0.565 27.140 27.740 -0.058 0.000 2.665 158 C HN 0.624 nan 8.230 nan 0.000 0.614 159 I N 3.642 124.195 120.570 -0.029 0.000 4.009 159 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 159 I C 0.454 176.588 176.117 0.028 0.000 1.462 159 I CA -0.211 61.088 61.300 -0.002 0.000 1.117 159 I CB -0.473 37.524 38.000 -0.003 0.000 1.091 159 I HN 0.735 nan 8.210 nan 0.000 0.410 160 L N 1.576 122.821 121.223 0.037 0.000 3.739 160 L HA -0.280 4.059 4.340 -0.000 0.000 0.442 160 L C 1.696 178.681 176.870 0.191 0.000 1.241 160 L CA 0.381 55.323 54.840 0.169 0.000 0.819 160 L CB -1.922 40.207 42.059 0.117 0.000 1.679 160 L HN 0.824 nan 8.230 nan 0.000 0.889 161 C N -2.119 117.202 119.300 0.034 0.000 2.485 161 C HA 0.604 5.064 4.460 -0.000 0.000 0.277 161 C C 2.061 176.892 174.990 -0.265 0.000 1.376 161 C CA 0.391 59.368 59.018 -0.069 0.000 1.759 161 C CB 0.183 27.891 27.740 -0.053 0.000 1.970 161 C HN 1.600 nan 8.230 nan 0.000 0.509 162 A N -1.019 121.593 122.820 -0.347 0.000 3.080 162 A HA -0.236 4.084 4.320 -0.000 0.000 0.254 162 A C 1.298 178.657 177.584 -0.375 0.000 1.277 162 A CA 0.925 52.539 52.037 -0.705 0.000 1.065 162 A CB -2.643 15.483 19.000 -1.456 0.000 1.160 162 A HN 0.815 nan 8.150 nan 0.000 0.886 163 C N -0.599 118.579 119.300 -0.204 0.000 2.440 163 C HA -0.163 4.297 4.460 -0.000 0.000 0.278 163 C C 2.933 177.848 174.990 -0.125 0.000 1.295 163 C CA 1.432 60.370 59.018 -0.134 0.000 1.738 163 C CB -1.799 25.892 27.740 -0.081 0.000 1.987 163 C HN 1.197 nan 8.230 nan 0.000 0.492 164 C N 0.453 119.675 119.300 -0.130 0.000 2.473 164 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 164 C C 2.837 177.713 174.990 -0.190 0.000 1.250 164 C CA 1.356 60.298 59.018 -0.127 0.000 1.713 164 C CB -1.568 26.112 27.740 -0.100 0.000 2.066 164 C HN 0.544 nan 8.230 nan 0.000 0.474 165 S N 1.819 117.352 115.700 -0.279 0.000 2.382 165 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 165 S C 1.877 176.242 174.600 -0.392 0.000 1.027 165 S CA 2.057 59.934 58.200 -0.539 0.000 0.991 165 S CB -0.978 61.662 63.200 -0.933 0.000 0.823 165 S HN 0.919 nan 8.310 nan 0.000 0.469 166 T N 0.265 114.698 114.554 -0.202 0.000 3.215 166 T HA 0.108 4.458 4.350 -0.000 0.000 0.254 166 T C 1.495 176.348 174.700 0.254 0.000 1.149 166 T CA 0.782 62.950 62.100 0.113 0.000 1.042 166 T CB -0.264 68.629 68.868 0.042 0.000 0.966 166 T HN 0.442 nan 8.240 nan 0.000 0.534 167 S N -0.703 115.000 115.700 0.004 0.000 2.497 167 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 167 S C 0.992 175.320 174.600 -0.453 0.000 1.023 167 S CA -0.395 57.792 58.200 -0.021 0.000 0.913 167 S CB -0.629 62.538 63.200 -0.055 0.000 0.800 167 S HN 0.564 nan 8.310 nan 0.000 0.505 168 C N 4.530 123.543 119.300 -0.478 0.000 2.619 168 C HA 0.459 4.919 4.460 -0.000 0.000 0.389 168 C C -1.149 173.207 174.990 -1.057 0.000 1.314 168 C CA -1.610 57.068 59.018 -0.566 0.000 1.678 168 C CB 0.190 27.804 27.740 -0.211 0.000 2.398 168 C HN 0.364 nan 8.230 nan 0.000 0.582 169 P HA -0.110 nan 4.420 nan 0.000 0.216 169 P C 1.754 178.517 177.300 -0.895 0.000 1.150 169 P CA 1.547 63.850 63.100 -1.329 0.000 0.843 169 P CB 0.120 31.477 31.700 -0.572 0.000 0.787 170 S N -2.088 113.364 115.700 -0.413 0.000 2.399 170 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 170 S C 1.748 176.293 174.600 -0.092 0.000 1.022 170 S CA 0.894 58.960 58.200 -0.224 0.000 0.983 170 S CB -1.039 61.907 63.200 -0.423 0.000 0.803 170 S HN 0.208 nan 8.310 nan 0.000 0.480 171 Y N 0.614 120.830 120.300 -0.140 0.000 2.314 171 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 171 Y C 1.736 177.546 175.900 -0.150 0.000 1.129 171 Y CA 1.065 59.186 58.100 0.034 0.000 1.201 171 Y CB -0.186 38.278 38.460 0.006 0.000 0.999 171 Y HN 0.252 nan 8.280 nan 0.000 0.541 172 W N -0.757 120.206 121.300 -0.561 0.000 2.363 172 W HA -0.193 4.467 4.660 -0.000 0.000 0.296 172 W C 1.776 177.633 176.519 -1.102 0.000 1.212 172 W CA 0.910 57.543 57.345 -1.188 0.000 1.260 172 W CB -1.587 26.901 29.460 -1.619 0.000 1.131 172 W HN 0.253 nan 8.180 nan 0.000 0.530 173 W N -1.078 120.196 121.300 -0.044 0.000 2.640 173 W HA 0.039 4.698 4.660 -0.000 0.000 0.268 173 W C 1.004 177.531 176.519 0.013 0.000 1.263 173 W CA 0.268 57.611 57.345 -0.003 0.000 1.344 173 W CB -0.353 29.142 29.460 0.058 0.000 1.093 173 W HN -0.299 nan 8.180 nan 0.000 0.603 174 N N -0.008 118.771 118.700 0.132 0.000 2.588 174 N HA 0.099 4.839 4.740 -0.000 0.000 0.298 174 N C 1.059 176.568 175.510 -0.001 0.000 1.718 174 N CA 0.176 53.304 53.050 0.131 0.000 0.888 174 N CB 0.799 39.459 38.487 0.287 0.000 1.389 174 N HN 0.085 nan 8.380 nan 0.000 0.491 175 G N 0.779 109.443 108.800 -0.226 0.000 2.559 175 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 175 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 175 G C 1.227 175.967 174.900 -0.267 0.000 1.126 175 G CA 0.529 45.292 45.100 -0.562 0.000 0.778 175 G HN 0.344 nan 8.290 nan 0.000 0.543 176 D N 0.796 121.128 120.400 -0.114 0.000 2.183 176 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 176 D C 1.828 178.086 176.300 -0.070 0.000 0.969 176 D CA 0.909 54.869 54.000 -0.067 0.000 0.842 176 D CB -0.153 40.617 40.800 -0.050 0.000 0.957 176 D HN 0.367 nan 8.370 nan 0.000 0.484 177 K N -1.579 118.775 120.400 -0.077 0.000 2.474 177 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 177 K C -0.149 176.556 176.600 0.174 0.000 1.220 177 K CA -0.483 55.771 56.287 -0.056 0.000 0.966 177 K CB 0.785 33.042 32.500 -0.406 0.000 1.049 177 K HN 0.023 nan 8.250 nan 0.000 0.554 178 Y N 2.734 123.087 120.300 0.088 0.000 2.436 178 Y HA 0.096 4.646 4.550 -0.000 0.000 0.343 178 Y C 0.984 176.998 175.900 0.189 0.000 1.008 178 Y CA -0.875 57.325 58.100 0.167 0.000 1.241 178 Y CB 0.292 38.852 38.460 0.167 0.000 1.153 178 Y HN -0.050 nan 8.280 nan 0.000 0.521 179 L N 5.635 126.757 121.223 -0.169 0.000 2.261 179 L HA -0.045 4.295 4.340 -0.000 0.000 0.216 179 L C 1.394 178.066 176.870 -0.330 0.000 1.114 179 L CA 1.085 55.814 54.840 -0.186 0.000 0.777 179 L CB -1.130 40.850 42.059 -0.130 0.000 0.910 179 L HN 1.034 nan 8.230 nan 0.000 0.440 180 G N -0.955 107.244 108.800 -1.001 0.000 2.733 180 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 180 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 180 G C -1.916 172.706 174.900 -0.463 0.000 1.373 180 G CA -0.389 44.218 45.100 -0.821 0.000 0.838 180 G HN 0.009 nan 8.290 nan 0.000 0.588 181 P HA -0.188 nan 4.420 nan 0.000 0.215 181 P C 2.130 179.364 177.300 -0.111 0.000 1.157 181 P CA 3.067 66.080 63.100 -0.146 0.000 0.874 181 P CB -0.187 31.450 31.700 -0.105 0.000 0.790 182 A N -0.050 122.715 122.820 -0.092 0.000 1.851 182 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 182 A C 2.567 180.103 177.584 -0.080 0.000 1.195 182 A CA 2.459 54.474 52.037 -0.038 0.000 0.622 182 A CB -1.711 17.376 19.000 0.146 0.000 0.831 182 A HN 0.083 nan 8.150 nan 0.000 0.444 183 V N 0.007 119.833 119.914 -0.148 0.000 2.407 183 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 183 V C 2.573 178.668 176.094 0.001 0.000 1.055 183 V CA 1.857 64.120 62.300 -0.062 0.000 1.049 183 V CB -0.722 31.030 31.823 -0.118 0.000 0.662 183 V HN 0.543 nan 8.190 nan 0.000 0.455 184 L N -1.044 120.147 121.223 -0.053 0.000 2.046 184 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 184 L C 2.486 179.382 176.870 0.042 0.000 1.077 184 L CA 2.109 56.936 54.840 -0.020 0.000 0.747 184 L CB -0.423 41.594 42.059 -0.070 0.000 0.896 184 L HN 0.365 nan 8.230 nan 0.000 0.432 185 M N -1.076 118.541 119.600 0.029 0.000 2.175 185 M HA -0.213 4.267 4.480 -0.000 0.000 0.264 185 M C 2.270 178.645 176.300 0.126 0.000 1.063 185 M CA 1.505 56.854 55.300 0.082 0.000 1.119 185 M CB 0.035 32.654 32.600 0.031 0.000 1.377 185 M HN 0.169 nan 8.290 nan 0.000 0.415 186 Q N 0.138 120.007 119.800 0.115 0.000 2.172 186 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 186 Q C 2.174 178.325 176.000 0.253 0.000 0.964 186 Q CA 1.704 57.617 55.803 0.183 0.000 0.855 186 Q CB -0.635 28.304 28.738 0.335 0.000 0.918 186 Q HN 0.688 nan 8.270 nan 0.000 0.444 187 A N -0.082 122.865 122.820 0.213 0.000 1.933 187 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 187 A C 1.980 179.682 177.584 0.197 0.000 1.175 187 A CA 1.355 53.511 52.037 0.198 0.000 0.628 187 A CB -0.802 18.255 19.000 0.095 0.000 0.814 187 A HN 0.396 nan 8.150 nan 0.000 0.444 188 Y N 0.653 120.976 120.300 0.038 0.000 2.181 188 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 188 Y C 2.494 178.386 175.900 -0.014 0.000 1.146 188 Y CA 1.981 60.086 58.100 0.008 0.000 1.164 188 Y CB -0.319 38.134 38.460 -0.011 0.000 0.982 188 Y HN 0.302 nan 8.280 nan 0.000 0.515 189 R N -0.288 120.138 120.500 -0.123 0.000 2.127 189 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 189 R C 1.770 177.798 176.300 -0.453 0.000 1.134 189 R CA 2.198 58.091 56.100 -0.344 0.000 0.975 189 R CB -1.121 28.983 30.300 -0.325 0.000 0.865 189 R HN 0.553 nan 8.270 nan 0.000 0.447 190 W N 0.095 121.345 121.300 -0.082 0.000 2.494 190 W HA 0.125 4.784 4.660 -0.000 0.000 0.286 190 W C 2.412 178.867 176.519 -0.107 0.000 1.218 190 W CA 0.155 57.449 57.345 -0.085 0.000 1.313 190 W CB -0.191 29.214 29.460 -0.092 0.000 1.105 190 W HN -0.040 nan 8.180 nan 0.000 0.561 191 M N 0.344 119.987 119.600 0.072 0.000 2.149 191 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 191 M C 1.777 178.019 176.300 -0.097 0.000 1.064 191 M CA 1.730 57.030 55.300 0.000 0.000 1.102 191 M CB -0.636 31.975 32.600 0.018 0.000 1.369 191 M HN 0.084 nan 8.290 nan 0.000 0.408 192 I N -3.037 117.370 120.570 -0.270 0.000 3.875 192 I HA 0.180 4.350 4.170 -0.000 0.000 0.329 192 I C 0.218 176.231 176.117 -0.173 0.000 1.295 192 I CA -0.386 60.760 61.300 -0.256 0.000 1.129 192 I CB -0.355 37.396 38.000 -0.415 0.000 1.008 192 I HN -0.068 nan 8.210 nan 0.000 0.413 193 D N 2.606 122.929 120.400 -0.127 0.000 2.371 193 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 193 D C 1.498 177.782 176.300 -0.026 0.000 1.193 193 D CA 0.487 54.434 54.000 -0.088 0.000 0.881 193 D CB 1.599 42.370 40.800 -0.048 0.000 1.143 193 D HN 0.373 nan 8.370 nan 0.000 0.473 194 S N 4.124 119.803 115.700 -0.035 0.000 2.442 194 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 194 S C 1.513 176.104 174.600 -0.015 0.000 1.007 194 S CA 0.695 58.882 58.200 -0.022 0.000 0.965 194 S CB -0.009 63.177 63.200 -0.023 0.000 0.773 194 S HN 0.537 nan 8.310 nan 0.000 0.504 195 R N 0.860 121.362 120.500 0.003 0.000 2.297 195 R HA 0.275 4.615 4.340 -0.000 0.000 0.197 195 R C -0.028 176.268 176.300 -0.007 0.000 0.943 195 R CA 0.475 56.562 56.100 -0.022 0.000 1.038 195 R CB -0.146 30.177 30.300 0.039 0.000 0.957 195 R HN 0.513 nan 8.270 nan 0.000 0.484 196 D N 0.025 120.465 120.400 0.066 0.000 2.210 196 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 196 D C -0.060 176.287 176.300 0.078 0.000 1.062 196 D CA -0.252 53.816 54.000 0.115 0.000 0.891 196 D CB 1.045 41.967 40.800 0.203 0.000 1.186 196 D HN -0.097 nan 8.370 nan 0.000 0.432 197 D N 2.751 123.227 120.400 0.128 0.000 2.402 197 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 197 D C -0.133 176.112 176.300 -0.091 0.000 1.128 197 D CA 0.118 54.126 54.000 0.014 0.000 0.833 197 D CB 0.247 41.014 40.800 -0.056 0.000 0.971 197 D HN 0.484 nan 8.370 nan 0.000 0.503 198 Y N 0.672 120.947 120.300 -0.042 0.000 2.751 198 Y HA 0.129 4.679 4.550 -0.000 0.000 0.289 198 Y C 1.890 177.752 175.900 -0.064 0.000 1.110 198 Y CA -0.173 57.893 58.100 -0.056 0.000 1.251 198 Y CB 0.258 38.672 38.460 -0.077 0.000 1.178 198 Y HN -0.182 nan 8.280 nan 0.000 0.540 199 T N -0.791 113.778 114.554 0.025 0.000 2.684 199 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 199 T C 1.849 176.489 174.700 -0.100 0.000 1.036 199 T CA 1.966 64.055 62.100 -0.018 0.000 1.148 199 T CB 0.004 68.857 68.868 -0.025 0.000 0.863 199 T HN 0.538 nan 8.240 nan 0.000 0.436 200 E N 0.799 120.925 120.200 -0.122 0.000 2.085 200 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 200 E C 2.056 178.549 176.600 -0.178 0.000 0.994 200 E CA 1.300 57.570 56.400 -0.217 0.000 0.801 200 E CB -0.016 29.643 29.700 -0.069 0.000 0.743 200 E HN 0.471 nan 8.360 nan 0.000 0.453 201 E N 0.176 120.347 120.200 -0.049 0.000 2.153 201 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 201 E C 2.097 178.683 176.600 -0.023 0.000 0.988 201 E CA 0.946 57.355 56.400 0.015 0.000 0.811 201 E CB -0.020 29.775 29.700 0.159 0.000 0.746 201 E HN 0.211 nan 8.360 nan 0.000 0.466 202 R N -0.094 120.383 120.500 -0.039 0.000 2.073 202 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 202 R C 2.286 178.538 176.300 -0.080 0.000 1.120 202 R CA 0.865 56.935 56.100 -0.049 0.000 0.967 202 R CB -0.299 29.990 30.300 -0.019 0.000 0.862 202 R HN 0.171 nan 8.270 nan 0.000 0.436 203 L N 0.175 121.293 121.223 -0.176 0.000 2.005 203 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 203 L C 2.701 179.473 176.870 -0.164 0.000 1.072 203 L CA 1.233 55.918 54.840 -0.257 0.000 0.744 203 L CB -0.612 41.040 42.059 -0.679 0.000 0.895 203 L HN 0.226 nan 8.230 nan 0.000 0.433 204 A N -0.406 122.307 122.820 -0.179 0.000 1.958 204 A HA -0.343 3.977 4.320 -0.000 0.000 0.221 204 A C 2.246 179.863 177.584 0.055 0.000 1.178 204 A CA 2.194 54.248 52.037 0.028 0.000 0.642 204 A CB -0.749 18.279 19.000 0.047 0.000 0.816 204 A HN 0.559 nan 8.150 nan 0.000 0.453 205 Q N -0.537 119.272 119.800 0.016 0.000 2.291 205 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 205 Q C 1.049 177.078 176.000 0.049 0.000 0.976 205 Q CA 1.059 56.878 55.803 0.027 0.000 0.875 205 Q CB -0.213 28.523 28.738 -0.004 0.000 0.927 205 Q HN 0.704 nan 8.270 nan 0.000 0.450 206 L N 1.013 122.265 121.223 0.049 0.000 2.685 206 L HA 0.153 4.493 4.340 -0.000 0.000 0.233 206 L C 0.210 177.171 176.870 0.152 0.000 1.173 206 L CA -0.259 54.620 54.840 0.065 0.000 0.961 206 L CB 0.309 42.363 42.059 -0.007 0.000 1.217 206 L HN 0.026 nan 8.230 nan 0.000 0.478 207 Q N 2.584 122.491 119.800 0.178 0.000 2.837 207 Q HA 0.157 4.497 4.340 -0.000 0.000 0.235 207 Q C -0.853 175.268 176.000 0.202 0.000 1.348 207 Q CA 0.258 56.197 55.803 0.227 0.000 0.990 207 Q CB 0.188 29.045 28.738 0.199 0.000 1.570 207 Q HN 0.542 nan 8.270 nan 0.000 0.575 208 D N -1.480 119.070 120.400 0.249 0.000 2.671 208 D HA 0.265 4.905 4.640 -0.000 0.000 0.273 208 D C -2.456 173.997 176.300 0.255 0.000 1.264 208 D CA -1.429 52.707 54.000 0.226 0.000 0.788 208 D CB 0.842 41.783 40.800 0.236 0.000 1.324 208 D HN -0.185 nan 8.370 nan 0.000 0.424 209 P HA 0.140 nan 4.420 nan 0.000 0.230 209 P C -0.027 177.154 177.300 -0.197 0.000 1.158 209 P CA 0.756 63.814 63.100 -0.070 0.000 0.769 209 P CB 0.025 31.539 31.700 -0.309 0.000 0.807 210 F N -2.161 117.900 119.950 0.184 0.000 2.577 210 F HA 0.109 4.636 4.527 -0.000 0.000 0.276 210 F C 2.361 178.308 175.800 0.244 0.000 1.032 210 F CA 0.156 58.263 58.000 0.178 0.000 1.297 210 F CB -0.867 38.227 39.000 0.155 0.000 1.061 210 F HN -0.323 nan 8.300 nan 0.000 0.680 211 S N 1.149 117.084 115.700 0.392 0.000 2.380 211 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 211 S C 1.798 176.551 174.600 0.255 0.000 1.050 211 S CA 2.295 60.650 58.200 0.258 0.000 1.100 211 S CB -0.551 62.735 63.200 0.143 0.000 0.984 211 S HN 0.308 nan 8.310 nan 0.000 0.434 212 L N -0.762 120.526 121.223 0.108 0.000 2.347 212 L HA 0.334 4.674 4.340 -0.000 0.000 0.196 212 L C 1.510 178.314 176.870 -0.110 0.000 1.072 212 L CA 1.089 55.898 54.840 -0.052 0.000 0.817 212 L CB -0.790 41.011 42.059 -0.429 0.000 1.029 212 L HN 0.200 nan 8.230 nan 0.000 0.478 213 Y N 0.294 120.631 120.300 0.062 0.000 2.716 213 Y HA -0.033 4.517 4.550 -0.000 0.000 0.302 213 Y C 1.969 177.724 175.900 -0.243 0.000 1.160 213 Y CA 0.396 58.456 58.100 -0.065 0.000 1.362 213 Y CB -0.593 37.836 38.460 -0.051 0.000 0.988 213 Y HN 0.125 nan 8.280 nan 0.000 0.546 214 R N -0.668 119.647 120.500 -0.308 0.000 2.323 214 R HA -0.000 4.340 4.340 -0.000 0.000 0.198 214 R C 0.314 175.911 176.300 -1.171 0.000 0.988 214 R CA -0.052 55.640 56.100 -0.680 0.000 1.041 214 R CB -1.017 28.860 30.300 -0.707 0.000 0.926 214 R HN 0.230 nan 8.270 nan 0.000 0.476 215 C N 2.697 121.523 119.300 -0.790 0.000 2.566 215 C HA 0.133 4.593 4.460 -0.000 0.000 0.393 215 C C 0.928 175.631 174.990 -0.479 0.000 1.309 215 C CA -0.444 58.269 59.018 -0.508 0.000 1.801 215 C CB -0.561 27.101 27.740 -0.129 0.000 2.493 215 C HN 0.458 nan 8.230 nan 0.000 0.575 216 H N 3.489 122.512 119.070 -0.079 0.000 2.475 216 H HA 0.162 4.718 4.556 -0.000 0.000 0.276 216 H C 1.040 176.347 175.328 -0.036 0.000 1.126 216 H CA 0.517 56.538 56.048 -0.044 0.000 1.023 216 H CB -0.359 29.376 29.762 -0.045 0.000 1.669 216 H HN 0.897 nan 8.280 nan 0.000 0.573 217 T N 0.646 115.203 114.554 0.005 0.000 4.252 217 T HA -0.185 4.165 4.350 -0.000 0.000 0.331 217 T C 1.578 176.277 174.700 -0.001 0.000 0.771 217 T CA 0.707 62.807 62.100 0.000 0.000 1.939 217 T CB -2.185 66.690 68.868 0.012 0.000 1.907 217 T HN 0.430 nan 8.240 nan 0.000 0.892 218 I N -0.185 120.378 120.570 -0.012 0.000 2.248 218 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 218 I C 1.769 177.862 176.117 -0.040 0.000 1.107 218 I CA 1.562 62.846 61.300 -0.027 0.000 1.373 218 I CB -0.206 37.758 38.000 -0.061 0.000 1.055 218 I HN 0.439 nan 8.210 nan 0.000 0.418 219 M N -0.853 118.718 119.600 -0.049 0.000 2.939 219 M HA -0.249 4.231 4.480 -0.000 0.000 0.202 219 M C 0.760 177.027 176.300 -0.056 0.000 0.592 219 M CA 0.492 55.764 55.300 -0.047 0.000 0.749 219 M CB -2.552 30.029 32.600 -0.032 0.000 2.692 219 M HN 0.296 nan 8.290 nan 0.000 0.382 220 N N 0.383 119.035 118.700 -0.080 0.000 2.188 220 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 220 N C 1.686 177.148 175.510 -0.081 0.000 1.018 220 N CA 1.875 54.874 53.050 -0.085 0.000 0.858 220 N CB -0.299 38.105 38.487 -0.138 0.000 0.989 220 N HN 0.833 nan 8.380 nan 0.000 0.426 221 C N -0.811 118.433 119.300 -0.092 0.000 2.386 221 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 221 C C 2.523 177.475 174.990 -0.064 0.000 1.208 221 C CA 1.129 60.096 59.018 -0.085 0.000 1.747 221 C CB -1.424 26.266 27.740 -0.084 0.000 2.046 221 C HN 0.305 nan 8.230 nan 0.000 0.453 222 T N 0.957 115.478 114.554 -0.054 0.000 2.759 222 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 222 T C 2.077 176.755 174.700 -0.037 0.000 1.042 222 T CA 2.007 64.081 62.100 -0.044 0.000 1.140 222 T CB -0.546 68.299 68.868 -0.039 0.000 0.864 222 T HN 0.744 nan 8.240 nan 0.000 0.455 223 R N 0.447 120.926 120.500 -0.035 0.000 2.120 223 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 223 R C 2.307 178.592 176.300 -0.025 0.000 1.123 223 R CA 1.654 57.738 56.100 -0.026 0.000 0.975 223 R CB -0.481 29.807 30.300 -0.021 0.000 0.866 223 R HN 0.198 nan 8.270 nan 0.000 0.446 224 T N -0.272 114.263 114.554 -0.032 0.000 3.067 224 T HA 0.030 4.380 4.350 -0.000 0.000 0.257 224 T C 0.424 175.104 174.700 -0.033 0.000 1.105 224 T CA 0.306 62.389 62.100 -0.029 0.000 1.104 224 T CB -0.382 68.467 68.868 -0.032 0.000 0.925 224 T HN 0.397 nan 8.240 nan 0.000 0.498 225 C N 4.779 124.055 119.300 -0.039 0.000 2.648 225 C HA 0.207 4.667 4.460 -0.000 0.000 0.406 225 C C -0.533 174.435 174.990 -0.037 0.000 1.406 225 C CA -1.734 57.258 59.018 -0.042 0.000 1.610 225 C CB 0.580 28.292 27.740 -0.046 0.000 2.451 225 C HN 0.377 nan 8.230 nan 0.000 0.608 226 P HA -0.048 nan 4.420 nan 0.000 0.230 226 P C 0.748 178.028 177.300 -0.034 0.000 1.158 226 P CA 1.327 64.408 63.100 -0.031 0.000 0.769 226 P CB -0.010 31.673 31.700 -0.029 0.000 0.807 227 K N -1.067 119.307 120.400 -0.043 0.000 2.358 227 K HA 0.254 4.573 4.320 -0.000 0.000 0.197 227 K C 1.201 177.770 176.600 -0.053 0.000 1.025 227 K CA 0.431 56.686 56.287 -0.053 0.000 1.104 227 K CB -0.231 32.226 32.500 -0.071 0.000 0.855 227 K HN 0.194 nan 8.250 nan 0.000 0.531 228 G N 1.758 110.532 108.800 -0.043 0.000 2.160 228 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 228 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 228 G C -0.091 174.783 174.900 -0.043 0.000 1.008 228 G CA -0.005 45.072 45.100 -0.039 0.000 0.724 228 G HN 0.105 nan 8.290 nan 0.000 0.514 229 L N -0.024 121.169 121.223 -0.050 0.000 2.431 229 L HA 0.647 4.986 4.340 -0.000 0.000 0.260 229 L C 0.543 177.389 176.870 -0.040 0.000 1.098 229 L CA -1.162 53.648 54.840 -0.050 0.000 0.800 229 L CB 1.219 43.240 42.059 -0.062 0.000 1.210 229 L HN 0.152 nan 8.230 nan 0.000 0.465 230 N N 1.522 120.202 118.700 -0.034 0.000 2.851 230 N HA 0.289 5.029 4.740 -0.000 0.000 0.248 230 N C -2.140 173.345 175.510 -0.041 0.000 1.221 230 N CA -1.579 51.450 53.050 -0.035 0.000 0.847 230 N CB 1.351 39.820 38.487 -0.030 0.000 1.150 230 N HN 0.228 nan 8.380 nan 0.000 0.507 231 P HA 0.001 nan 4.420 nan 0.000 0.221 231 P C 1.328 178.589 177.300 -0.064 0.000 1.150 231 P CA 0.709 63.779 63.100 -0.050 0.000 0.800 231 P CB 0.287 31.956 31.700 -0.051 0.000 0.787 232 G N 0.888 109.652 108.800 -0.059 0.000 2.418 232 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 232 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 232 G C 1.734 176.587 174.900 -0.077 0.000 1.158 232 G CA 0.974 46.038 45.100 -0.060 0.000 0.771 232 G HN 0.297 nan 8.290 nan 0.000 0.545 233 K N 0.524 120.878 120.400 -0.077 0.000 2.057 233 K HA 0.105 4.425 4.320 -0.000 0.000 0.206 233 K C 2.772 179.260 176.600 -0.186 0.000 1.050 233 K CA 1.210 57.438 56.287 -0.098 0.000 0.935 233 K CB -0.315 32.145 32.500 -0.067 0.000 0.715 233 K HN 0.190 nan 8.250 nan 0.000 0.439 234 A N 1.251 123.949 122.820 -0.204 0.000 1.940 234 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 234 A C 2.054 179.349 177.584 -0.482 0.000 1.176 234 A CA 1.475 53.258 52.037 -0.423 0.000 0.631 234 A CB -0.580 18.320 19.000 -0.167 0.000 0.814 234 A HN 0.360 nan 8.150 nan 0.000 0.446 235 I N -0.429 119.996 120.570 -0.243 0.000 2.252 235 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 235 I C 2.965 178.976 176.117 -0.177 0.000 1.102 235 I CA 1.031 62.222 61.300 -0.180 0.000 1.385 235 I CB -0.423 37.518 38.000 -0.098 0.000 1.064 235 I HN 0.366 nan 8.210 nan 0.000 0.414 236 A N 0.395 123.122 122.820 -0.155 0.000 1.933 236 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 236 A C 2.194 179.696 177.584 -0.136 0.000 1.175 236 A CA 1.472 53.445 52.037 -0.107 0.000 0.628 236 A CB -0.362 18.593 19.000 -0.076 0.000 0.814 236 A HN 0.341 nan 8.150 nan 0.000 0.444 237 E N -0.109 119.932 120.200 -0.264 0.000 2.107 237 E HA -0.081 4.268 4.350 -0.000 0.000 0.191 237 E C 1.951 178.434 176.600 -0.194 0.000 0.982 237 E CA 0.766 57.006 56.400 -0.267 0.000 0.809 237 E CB -0.363 29.034 29.700 -0.505 0.000 0.756 237 E HN 0.741 nan 8.360 nan 0.000 0.459 238 I N 1.142 121.550 120.570 -0.269 0.000 2.179 238 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 238 I C 2.316 178.427 176.117 -0.009 0.000 1.088 238 I CA 1.219 62.477 61.300 -0.071 0.000 1.357 238 I CB -0.194 37.759 38.000 -0.079 0.000 1.051 238 I HN 0.008 nan 8.210 nan 0.000 0.409 239 K N 0.729 121.111 120.400 -0.031 0.000 2.160 239 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 239 K C 2.083 178.742 176.600 0.097 0.000 1.047 239 K CA 1.446 57.764 56.287 0.053 0.000 0.930 239 K CB -0.096 32.442 32.500 0.064 0.000 0.720 239 K HN 0.285 nan 8.250 nan 0.000 0.450 240 K N 0.134 120.569 120.400 0.059 0.000 2.116 240 K HA 0.022 4.341 4.320 -0.000 0.000 0.203 240 K C 2.048 178.715 176.600 0.111 0.000 1.052 240 K CA 1.026 57.357 56.287 0.074 0.000 0.952 240 K CB 0.060 32.587 32.500 0.046 0.000 0.729 240 K HN 0.072 nan 8.250 nan 0.000 0.446 241 M N 0.024 119.699 119.600 0.126 0.000 2.175 241 M HA -0.117 4.362 4.480 -0.000 0.000 0.264 241 M C 2.044 178.520 176.300 0.293 0.000 1.063 241 M CA 1.185 56.590 55.300 0.176 0.000 1.119 241 M CB -0.067 32.625 32.600 0.154 0.000 1.377 241 M HN 0.115 nan 8.290 nan 0.000 0.415 242 M N -0.051 119.713 119.600 0.274 0.000 2.108 242 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 242 M C 2.361 178.857 176.300 0.327 0.000 1.066 242 M CA 1.791 57.341 55.300 0.416 0.000 1.107 242 M CB -1.352 31.444 32.600 0.328 0.000 1.356 242 M HN 0.335 nan 8.290 nan 0.000 0.406 243 A N -0.484 122.454 122.820 0.196 0.000 2.119 243 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 243 A C 2.124 179.735 177.584 0.045 0.000 1.153 243 A CA 1.915 54.010 52.037 0.097 0.000 0.692 243 A CB -0.686 18.365 19.000 0.085 0.000 0.799 243 A HN 0.627 nan 8.150 nan 0.000 0.458 244 T N -3.937 110.671 114.554 0.091 0.000 2.955 244 T HA 0.196 4.546 4.350 -0.000 0.000 0.251 244 T C 0.667 175.399 174.700 0.052 0.000 1.002 244 T CA 0.140 62.271 62.100 0.052 0.000 0.970 244 T CB -0.630 68.283 68.868 0.074 0.000 1.091 244 T HN 0.494 nan 8.240 nan 0.000 0.495 245 Y N 2.819 123.143 120.300 0.040 0.000 2.683 245 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 245 Y C -0.053 175.863 175.900 0.026 0.000 1.245 245 Y CA -1.076 57.044 58.100 0.033 0.000 1.485 245 Y CB 0.429 38.913 38.460 0.039 0.000 1.328 245 Y HN 0.002 nan 8.280 nan 0.000 0.603 246 K N 1.661 122.112 120.400 0.085 0.000 2.306 246 K HA 0.717 5.037 4.320 -0.000 0.000 0.236 246 K C -0.043 176.614 176.600 0.095 0.000 1.013 246 K CA -0.255 56.024 56.287 -0.013 0.000 0.857 246 K CB 1.440 33.940 32.500 0.001 0.000 1.214 246 K HN 1.072 nan 8.250 nan 0.000 0.449 247 E N 0.000 120.222 120.200 0.037 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.436 56.400 0.060 0.000 0.976 247 E CB 0.000 29.736 29.700 0.060 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440