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 1bzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.060 176.094 -0.057 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.838 31.823 0.024 0.000 1.184 2 L N 2.108 123.277 121.223 -0.091 0.000 2.334 2 L HA 0.683 4.983 4.340 -0.067 0.000 0.277 2 L C 0.791 177.602 176.870 -0.098 0.000 1.075 2 L CA 0.514 55.177 54.840 -0.294 0.000 0.804 2 L CB 1.708 43.170 42.059 -0.995 0.000 1.174 2 L HN 0.946 nan 8.230 nan 0.000 0.438 3 S N 0.682 116.323 115.700 -0.098 0.000 2.614 3 S HA 0.159 4.588 4.470 -0.067 0.000 0.265 3 S C 1.016 175.686 174.600 0.117 0.000 1.303 3 S CA -0.306 57.910 58.200 0.026 0.000 1.000 3 S CB 0.974 64.176 63.200 0.003 0.000 0.935 3 S HN 0.641 nan 8.310 nan 0.000 0.551 4 E N 1.741 122.049 120.200 0.179 0.000 2.097 4 E HA -0.069 4.241 4.350 -0.067 0.000 0.196 4 E C 2.029 178.726 176.600 0.161 0.000 1.000 4 E CA 2.099 58.631 56.400 0.220 0.000 0.804 4 E CB -1.205 28.578 29.700 0.139 0.000 0.740 4 E HN 0.856 nan 8.360 nan 0.000 0.454 5 G N 0.106 108.953 108.800 0.079 0.000 2.422 5 G HA2 -0.286 3.634 3.960 -0.067 0.000 0.218 5 G HA3 -0.286 3.634 3.960 -0.067 0.000 0.218 5 G C 1.461 176.379 174.900 0.029 0.000 1.146 5 G CA 0.850 45.978 45.100 0.046 0.000 0.769 5 G HN 0.377 nan 8.290 nan 0.000 0.547 6 E N -0.348 119.836 120.200 -0.027 0.000 2.051 6 E HA -0.149 4.161 4.350 -0.067 0.000 0.192 6 E C 2.211 178.758 176.600 -0.087 0.000 0.991 6 E CA 0.906 57.236 56.400 -0.116 0.000 0.799 6 E CB -0.223 29.331 29.700 -0.245 0.000 0.748 6 E HN 0.716 nan 8.360 nan 0.000 0.449 7 W N 1.417 122.734 121.300 0.028 0.000 2.363 7 W HA -0.189 4.429 4.660 -0.069 0.000 0.296 7 W C 2.476 179.025 176.519 0.050 0.000 1.212 7 W CA 0.755 58.121 57.345 0.035 0.000 1.260 7 W CB -0.056 29.422 29.460 0.031 0.000 1.131 7 W HN 0.128 nan 8.180 nan 0.000 0.530 8 Q N 0.151 120.108 119.800 0.262 0.000 2.124 8 Q HA -0.198 4.102 4.340 -0.067 0.000 0.202 8 Q C 2.182 178.286 176.000 0.173 0.000 0.977 8 Q CA 1.509 57.422 55.803 0.185 0.000 0.850 8 Q CB -0.581 28.223 28.738 0.111 0.000 0.901 8 Q HN 0.401 nan 8.270 nan 0.000 0.429 9 L N -0.285 121.013 121.223 0.126 0.000 2.046 9 L HA -0.198 4.102 4.340 -0.067 0.000 0.208 9 L C 2.339 179.334 176.870 0.209 0.000 1.077 9 L CA 0.796 55.714 54.840 0.130 0.000 0.747 9 L CB -0.512 41.580 42.059 0.055 0.000 0.896 9 L HN 0.107 nan 8.230 nan 0.000 0.432 10 V N 0.151 120.184 119.914 0.199 0.000 2.255 10 V HA -0.300 3.780 4.120 -0.067 0.000 0.247 10 V C 2.311 178.582 176.094 0.295 0.000 1.051 10 V CA 1.834 64.281 62.300 0.244 0.000 1.018 10 V CB -0.361 31.591 31.823 0.215 0.000 0.641 10 V HN 0.355 nan 8.190 nan 0.000 0.445 11 L N -0.994 120.403 121.223 0.290 0.000 2.240 11 L HA -0.105 4.195 4.340 -0.067 0.000 0.211 11 L C 2.492 179.510 176.870 0.247 0.000 1.106 11 L CA 1.303 56.303 54.840 0.267 0.000 0.793 11 L CB -0.685 41.499 42.059 0.208 0.000 0.927 11 L HN 0.450 nan 8.230 nan 0.000 0.446 12 H N -0.483 118.670 119.070 0.140 0.000 2.353 12 H HA -0.170 4.345 4.556 -0.068 0.000 0.300 12 H C 2.157 177.521 175.328 0.060 0.000 1.090 12 H CA 1.960 58.061 56.048 0.090 0.000 1.327 12 H CB 0.076 29.885 29.762 0.079 0.000 1.383 12 H HN 0.045 nan 8.280 nan 0.000 0.508 13 V N 0.237 120.235 119.914 0.139 0.000 2.453 13 V HA -0.161 3.919 4.120 -0.067 0.000 0.247 13 V C 2.100 178.115 176.094 -0.131 0.000 1.048 13 V CA 1.664 63.949 62.300 -0.027 0.000 1.049 13 V CB -0.556 31.346 31.823 0.133 0.000 0.672 13 V HN 0.699 nan 8.190 nan 0.000 0.457 14 W N 0.538 121.765 121.300 -0.122 0.000 2.363 14 W HA -0.192 4.430 4.660 -0.064 0.000 0.296 14 W C 2.295 178.701 176.519 -0.189 0.000 1.212 14 W CA 1.755 59.009 57.345 -0.151 0.000 1.260 14 W CB -0.280 29.144 29.460 -0.060 0.000 1.131 14 W HN 0.418 nan 8.180 nan 0.000 0.530 15 A N 0.801 123.578 122.820 -0.071 0.000 1.972 15 A HA -0.220 4.059 4.320 -0.067 0.000 0.219 15 A C 1.942 179.354 177.584 -0.286 0.000 1.169 15 A CA 1.641 53.590 52.037 -0.147 0.000 0.635 15 A CB -0.543 18.398 19.000 -0.099 0.000 0.810 15 A HN 0.106 nan 8.150 nan 0.000 0.446 16 K N -0.227 119.937 120.400 -0.392 0.000 2.103 16 K HA -0.004 4.276 4.320 -0.067 0.000 0.204 16 K C 1.914 178.195 176.600 -0.530 0.000 1.052 16 K CA 1.185 57.211 56.287 -0.434 0.000 0.945 16 K CB -1.134 31.009 32.500 -0.596 0.000 0.722 16 K HN 0.342 nan 8.250 nan 0.000 0.443 17 V N 2.194 121.603 119.914 -0.842 0.000 2.392 17 V HA -0.207 3.873 4.120 -0.067 0.000 0.249 17 V C 2.019 177.606 176.094 -0.846 0.000 1.059 17 V CA 1.701 63.257 62.300 -1.241 0.000 1.051 17 V CB -0.474 30.334 31.823 -1.692 0.000 0.658 17 V HN 0.380 nan 8.190 nan 0.000 0.455 18 E N 0.046 119.860 120.200 -0.644 0.000 2.409 18 E HA -0.067 4.243 4.350 -0.067 0.000 0.198 18 E C 2.119 178.596 176.600 -0.204 0.000 1.024 18 E CA 0.823 57.008 56.400 -0.357 0.000 0.861 18 E CB -0.174 29.392 29.700 -0.223 0.000 0.788 18 E HN 0.620 nan 8.360 nan 0.000 0.521 19 A N 1.249 123.956 122.820 -0.188 0.000 2.168 19 A HA -0.102 4.178 4.320 -0.067 0.000 0.215 19 A C 0.828 178.386 177.584 -0.043 0.000 1.152 19 A CA 0.829 52.813 52.037 -0.087 0.000 0.716 19 A CB 0.314 19.277 19.000 -0.061 0.000 0.794 19 A HN 0.071 nan 8.150 nan 0.000 0.465 20 D N -1.406 118.970 120.400 -0.039 0.000 3.118 20 D HA 0.232 4.832 4.640 -0.067 0.000 0.259 20 D C 0.651 176.996 176.300 0.075 0.000 1.292 20 D CA -0.197 53.830 54.000 0.046 0.000 0.784 20 D CB 0.126 40.991 40.800 0.109 0.000 1.413 20 D HN -0.127 nan 8.370 nan 0.000 0.583 21 V N 1.228 121.117 119.914 -0.040 0.000 2.295 21 V HA -0.156 3.924 4.120 -0.067 0.000 0.246 21 V C 2.624 178.717 176.094 -0.000 0.000 1.049 21 V CA 2.210 64.468 62.300 -0.070 0.000 1.024 21 V CB -0.655 31.126 31.823 -0.070 0.000 0.648 21 V HN 0.531 nan 8.190 nan 0.000 0.447 22 A N 0.562 123.385 122.820 0.005 0.000 1.902 22 A HA -0.080 4.200 4.320 -0.067 0.000 0.217 22 A C 2.406 179.986 177.584 -0.006 0.000 1.181 22 A CA 1.959 53.996 52.037 0.001 0.000 0.623 22 A CB -1.176 17.824 19.000 -0.001 0.000 0.818 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 G N -1.390 107.408 108.800 -0.003 0.000 2.402 23 G HA2 -0.175 3.745 3.960 -0.067 0.000 0.216 23 G HA3 -0.175 3.745 3.960 -0.067 0.000 0.216 23 G C 1.364 176.206 174.900 -0.097 0.000 1.162 23 G CA 1.200 46.264 45.100 -0.062 0.000 0.777 23 G HN 0.674 nan 8.290 nan 0.000 0.539 24 H N 0.233 119.240 119.070 -0.105 0.000 2.353 24 H HA 0.024 4.539 4.556 -0.068 0.000 0.300 24 H C 2.822 178.089 175.328 -0.101 0.000 1.090 24 H CA 1.393 57.372 56.048 -0.115 0.000 1.327 24 H CB -0.346 29.319 29.762 -0.163 0.000 1.383 24 H HN 0.348 nan 8.280 nan 0.000 0.508 25 G N -0.057 108.761 108.800 0.030 0.000 2.418 25 G HA2 -0.316 3.604 3.960 -0.067 0.000 0.217 25 G HA3 -0.316 3.604 3.960 -0.067 0.000 0.217 25 G C 1.576 176.433 174.900 -0.072 0.000 1.158 25 G CA 0.781 45.869 45.100 -0.020 0.000 0.771 25 G HN 0.427 nan 8.290 nan 0.000 0.545 26 Q N 0.101 119.855 119.800 -0.077 0.000 2.050 26 Q HA -0.157 4.143 4.340 -0.067 0.000 0.202 26 Q C 2.015 177.940 176.000 -0.126 0.000 0.980 26 Q CA 1.780 57.518 55.803 -0.109 0.000 0.840 26 Q CB -0.148 28.538 28.738 -0.088 0.000 0.898 26 Q HN 0.336 nan 8.270 nan 0.000 0.424 27 D N 0.317 120.652 120.400 -0.108 0.000 2.117 27 D HA -0.136 4.464 4.640 -0.067 0.000 0.197 27 D C 1.902 178.143 176.300 -0.098 0.000 0.987 27 D CA 1.053 54.991 54.000 -0.104 0.000 0.829 27 D CB -0.174 40.559 40.800 -0.113 0.000 0.961 27 D HN 0.355 nan 8.370 nan 0.000 0.460 28 I N 0.339 120.858 120.570 -0.085 0.000 2.252 28 I HA -0.211 3.919 4.170 -0.067 0.000 0.245 28 I C 2.363 178.370 176.117 -0.183 0.000 1.102 28 I CA 0.640 61.893 61.300 -0.078 0.000 1.385 28 I CB -0.081 37.904 38.000 -0.025 0.000 1.064 28 I HN -0.026 nan 8.210 nan 0.000 0.414 29 L N 0.240 121.293 121.223 -0.282 0.000 2.056 29 L HA -0.203 4.097 4.340 -0.067 0.000 0.207 29 L C 2.507 178.946 176.870 -0.719 0.000 1.078 29 L CA 1.408 55.889 54.840 -0.598 0.000 0.749 29 L CB -0.415 41.285 42.059 -0.598 0.000 0.901 29 L HN 0.219 nan 8.230 nan 0.000 0.433 30 I N -0.275 120.083 120.570 -0.354 0.000 2.226 30 I HA -0.314 3.816 4.170 -0.067 0.000 0.245 30 I C 2.827 178.857 176.117 -0.145 0.000 1.100 30 I CA 1.215 62.403 61.300 -0.186 0.000 1.374 30 I CB -0.297 37.636 38.000 -0.110 0.000 1.057 30 I HN 0.256 nan 8.210 nan 0.000 0.413 31 R N 1.242 121.650 120.500 -0.152 0.000 2.081 31 R HA -0.224 4.076 4.340 -0.067 0.000 0.235 31 R C 2.339 178.573 176.300 -0.110 0.000 1.131 31 R CA 1.574 57.599 56.100 -0.126 0.000 0.960 31 R CB -0.434 29.802 30.300 -0.107 0.000 0.856 31 R HN 0.227 nan 8.270 nan 0.000 0.436 32 L N 0.131 121.268 121.223 -0.142 0.000 2.012 32 L HA -0.128 4.172 4.340 -0.067 0.000 0.210 32 L C 1.836 178.740 176.870 0.057 0.000 1.073 32 L CA 1.815 56.624 54.840 -0.052 0.000 0.748 32 L CB -0.611 41.356 42.059 -0.154 0.000 0.891 32 L HN 0.161 nan 8.230 nan 0.000 0.431 33 F N -0.072 119.865 119.950 -0.022 0.000 2.186 33 F HA -0.100 4.386 4.527 -0.068 0.000 0.299 33 F C 2.368 178.127 175.800 -0.069 0.000 1.090 33 F CA 0.852 58.830 58.000 -0.037 0.000 1.307 33 F CB -1.008 37.949 39.000 -0.071 0.000 1.019 33 F HN 0.092 nan 8.300 nan 0.000 0.489 34 K N 0.217 120.663 120.400 0.076 0.000 2.103 34 K HA -0.034 4.245 4.320 -0.067 0.000 0.204 34 K C 2.209 178.736 176.600 -0.121 0.000 1.052 34 K CA 1.414 57.685 56.287 -0.026 0.000 0.945 34 K CB -0.908 31.561 32.500 -0.052 0.000 0.722 34 K HN 0.348 nan 8.250 nan 0.000 0.443 35 S N 0.044 115.623 115.700 -0.201 0.000 2.446 35 S HA -0.041 4.389 4.470 -0.067 0.000 0.225 35 S C 0.668 174.809 174.600 -0.764 0.000 1.016 35 S CA 0.310 58.230 58.200 -0.466 0.000 0.943 35 S CB -0.189 62.706 63.200 -0.509 0.000 0.786 35 S HN 0.233 nan 8.310 nan 0.000 0.508 36 H N 1.001 119.966 119.070 -0.175 0.000 2.488 36 H HA 0.324 4.845 4.556 -0.059 0.000 0.237 36 H C -2.557 172.731 175.328 -0.068 0.000 1.395 36 H CA -1.602 54.312 56.048 -0.224 0.000 1.491 36 H CB 1.259 30.748 29.762 -0.455 0.000 1.567 36 H HN 0.238 nan 8.280 nan 0.000 0.508 37 P HA -0.181 nan 4.420 nan 0.000 0.219 37 P C 1.747 179.080 177.300 0.055 0.000 1.146 37 P CA 1.032 64.156 63.100 0.038 0.000 0.808 37 P CB 0.429 32.132 31.700 0.004 0.000 0.779 38 E N 0.210 120.453 120.200 0.071 0.000 2.209 38 E HA -0.190 4.120 4.350 -0.067 0.000 0.196 38 E C 1.433 178.083 176.600 0.084 0.000 0.993 38 E CA 2.114 58.576 56.400 0.103 0.000 0.819 38 E CB -1.727 28.078 29.700 0.175 0.000 0.745 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.316 114.244 114.554 0.009 0.000 2.867 39 T HA -0.112 4.198 4.350 -0.067 0.000 0.268 39 T C 1.984 176.871 174.700 0.312 0.000 1.057 39 T CA 0.974 63.115 62.100 0.067 0.000 1.136 39 T CB -0.403 68.542 68.868 0.130 0.000 0.874 39 T HN 0.124 nan 8.240 nan 0.000 0.466 40 L N 1.383 122.681 121.223 0.125 0.000 2.191 40 L HA 0.025 4.325 4.340 -0.067 0.000 0.212 40 L C 2.294 179.213 176.870 0.083 0.000 1.103 40 L CA 1.665 56.413 54.840 -0.152 0.000 0.769 40 L CB -0.735 41.073 42.059 -0.419 0.000 0.908 40 L HN 0.128 nan 8.230 nan 0.000 0.438 41 E N -0.289 119.975 120.200 0.106 0.000 2.338 41 E HA -0.137 4.173 4.350 -0.067 0.000 0.197 41 E C 1.803 178.467 176.600 0.107 0.000 1.007 41 E CA 0.436 56.896 56.400 0.100 0.000 0.849 41 E CB -0.144 29.617 29.700 0.102 0.000 0.774 41 E HN 0.431 nan 8.360 nan 0.000 0.506 42 K N -0.114 120.364 120.400 0.130 0.000 2.432 42 K HA 0.035 4.315 4.320 -0.067 0.000 0.196 42 K C 0.087 176.560 176.600 -0.212 0.000 1.038 42 K CA 0.150 56.419 56.287 -0.030 0.000 0.986 42 K CB -0.051 32.415 32.500 -0.056 0.000 0.782 42 K HN 0.073 nan 8.250 nan 0.000 0.485 43 F N 1.322 121.287 119.950 0.025 0.000 2.311 43 F HA 0.135 4.621 4.527 -0.068 0.000 0.371 43 F C 1.383 177.114 175.800 -0.114 0.000 1.083 43 F CA -0.787 57.177 58.000 -0.060 0.000 1.113 43 F CB 0.912 39.932 39.000 0.034 0.000 1.349 43 F HN -0.050 nan 8.300 nan 0.000 0.470 44 D N 2.280 122.684 120.400 0.006 0.000 2.190 44 D HA -0.194 4.406 4.640 -0.067 0.000 0.200 44 D C 2.179 178.452 176.300 -0.045 0.000 0.992 44 D CA 1.263 55.256 54.000 -0.012 0.000 0.854 44 D CB 0.248 41.028 40.800 -0.034 0.000 0.936 44 D HN 0.513 nan 8.370 nan 0.000 0.462 45 R N -1.354 119.028 120.500 -0.198 0.000 2.120 45 R HA -0.125 4.175 4.340 -0.067 0.000 0.234 45 R C 1.205 177.328 176.300 -0.295 0.000 1.123 45 R CA 1.187 57.038 56.100 -0.416 0.000 0.975 45 R CB -0.004 29.721 30.300 -0.958 0.000 0.866 45 R HN 0.186 nan 8.270 nan 0.000 0.446 46 F N -0.697 119.296 119.950 0.072 0.000 2.746 46 F HA 0.187 4.673 4.527 -0.069 0.000 0.320 46 F C 1.108 176.759 175.800 -0.249 0.000 1.097 46 F CA -0.320 57.591 58.000 -0.148 0.000 1.195 46 F CB 0.315 39.133 39.000 -0.304 0.000 1.056 46 F HN -0.070 nan 8.300 nan 0.000 0.562 47 K N 0.540 120.977 120.400 0.061 0.000 2.504 47 K HA -0.093 4.187 4.320 -0.067 0.000 0.195 47 K C 1.529 178.132 176.600 0.005 0.000 1.036 47 K CA 1.314 57.601 56.287 -0.000 0.000 0.984 47 K CB -0.738 31.785 32.500 0.040 0.000 0.788 47 K HN 0.390 nan 8.250 nan 0.000 0.488 48 H N 1.008 120.088 119.070 0.018 0.000 2.547 48 H HA 0.095 4.611 4.556 -0.066 0.000 0.272 48 H C 0.279 175.613 175.328 0.010 0.000 0.989 48 H CA -0.072 55.984 56.048 0.014 0.000 1.214 48 H CB -0.383 29.391 29.762 0.020 0.000 1.389 48 H HN 0.117 nan 8.280 nan 0.000 0.577 49 L N 1.913 122.868 121.223 -0.446 0.000 2.361 49 L HA 0.136 4.436 4.340 -0.067 0.000 0.278 49 L C 1.079 177.862 176.870 -0.145 0.000 1.113 49 L CA 0.054 54.714 54.840 -0.299 0.000 0.849 49 L CB 1.112 42.964 42.059 -0.345 0.000 1.155 49 L HN 0.104 nan 8.230 nan 0.000 0.452 50 K N 0.603 120.958 120.400 -0.075 0.000 2.436 50 K HA 0.117 4.397 4.320 -0.067 0.000 0.198 50 K C 0.437 177.015 176.600 -0.036 0.000 1.174 50 K CA 0.212 56.472 56.287 -0.045 0.000 0.951 50 K CB 0.969 33.459 32.500 -0.017 0.000 1.040 50 K HN 0.767 nan 8.250 nan 0.000 0.536 51 T N -2.367 112.167 114.554 -0.034 0.000 2.924 51 T HA 0.238 4.548 4.350 -0.067 0.000 0.291 51 T C 0.815 175.498 174.700 -0.029 0.000 1.045 51 T CA -0.830 61.254 62.100 -0.026 0.000 1.015 51 T CB 2.395 71.253 68.868 -0.017 0.000 1.103 51 T HN 0.053 nan 8.240 nan 0.000 0.496 52 E N 0.826 121.011 120.200 -0.025 0.000 2.085 52 E HA -0.147 4.163 4.350 -0.067 0.000 0.194 52 E C 2.251 178.834 176.600 -0.029 0.000 0.994 52 E CA 1.413 57.797 56.400 -0.027 0.000 0.801 52 E CB -0.520 29.163 29.700 -0.028 0.000 0.743 52 E HN 0.801 nan 8.360 nan 0.000 0.453 53 A N 0.917 123.723 122.820 -0.024 0.000 1.940 53 A HA -0.248 4.032 4.320 -0.067 0.000 0.219 53 A C 1.916 179.490 177.584 -0.018 0.000 1.176 53 A CA 1.769 53.794 52.037 -0.020 0.000 0.631 53 A CB -0.511 18.481 19.000 -0.014 0.000 0.814 53 A HN 0.347 nan 8.150 nan 0.000 0.446 54 E N -0.668 119.521 120.200 -0.018 0.000 2.072 54 E HA -0.168 4.142 4.350 -0.067 0.000 0.191 54 E C 2.112 178.693 176.600 -0.032 0.000 0.985 54 E CA 1.449 57.841 56.400 -0.014 0.000 0.801 54 E CB -0.275 29.416 29.700 -0.015 0.000 0.750 54 E HN 0.676 nan 8.360 nan 0.000 0.452 55 M N 0.674 120.244 119.600 -0.050 0.000 2.117 55 M HA -0.177 4.263 4.480 -0.067 0.000 0.262 55 M C 2.122 178.384 176.300 -0.063 0.000 1.065 55 M CA 1.385 56.645 55.300 -0.068 0.000 1.114 55 M CB -0.184 32.390 32.600 -0.045 0.000 1.361 55 M HN -0.071 nan 8.290 nan 0.000 0.408 56 K N 0.217 120.588 120.400 -0.048 0.000 2.209 56 K HA -0.051 4.229 4.320 -0.067 0.000 0.204 56 K C 1.900 178.481 176.600 -0.031 0.000 1.048 56 K CA 1.421 57.681 56.287 -0.045 0.000 0.940 56 K CB -0.187 32.289 32.500 -0.040 0.000 0.729 56 K HN 0.325 nan 8.250 nan 0.000 0.451 57 A N 1.018 123.827 122.820 -0.018 0.000 2.169 57 A HA -0.006 4.274 4.320 -0.067 0.000 0.212 57 A C 1.161 178.753 177.584 0.013 0.000 1.153 57 A CA 0.130 52.166 52.037 -0.001 0.000 0.756 57 A CB 0.106 19.111 19.000 0.009 0.000 0.813 57 A HN 0.135 nan 8.150 nan 0.000 0.471 58 S N -0.014 115.691 115.700 0.009 0.000 2.448 58 S HA 0.227 4.657 4.470 -0.067 0.000 0.279 58 S C 0.902 175.526 174.600 0.039 0.000 1.195 58 S CA -0.201 58.024 58.200 0.042 0.000 1.051 58 S CB 0.824 64.045 63.200 0.035 0.000 0.948 58 S HN 0.427 nan 8.310 nan 0.000 0.493 59 E N 3.836 124.074 120.200 0.063 0.000 2.106 59 E HA -0.100 4.210 4.350 -0.067 0.000 0.192 59 E C 1.285 177.946 176.600 0.100 0.000 0.984 59 E CA 1.517 57.955 56.400 0.063 0.000 0.806 59 E CB -0.128 29.607 29.700 0.058 0.000 0.750 59 E HN 0.826 nan 8.360 nan 0.000 0.458 60 D N -0.872 119.623 120.400 0.158 0.000 2.144 60 D HA -0.150 4.450 4.640 -0.067 0.000 0.199 60 D C 1.782 178.276 176.300 0.323 0.000 0.984 60 D CA 0.741 54.894 54.000 0.255 0.000 0.834 60 D CB -0.107 40.881 40.800 0.313 0.000 0.955 60 D HN 0.232 nan 8.370 nan 0.000 0.465 61 L N 0.882 122.185 121.223 0.134 0.000 2.046 61 L HA -0.078 4.222 4.340 -0.067 0.000 0.208 61 L C 2.090 178.920 176.870 -0.067 0.000 1.077 61 L CA 1.800 56.488 54.840 -0.253 0.000 0.747 61 L CB -0.598 41.163 42.059 -0.497 0.000 0.896 61 L HN -0.083 nan 8.230 nan 0.000 0.432 62 K N -0.542 119.850 120.400 -0.014 0.000 2.057 62 K HA -0.218 4.062 4.320 -0.067 0.000 0.207 62 K C 2.151 178.780 176.600 0.048 0.000 1.049 62 K CA 1.588 57.874 56.287 -0.001 0.000 0.931 62 K CB -0.042 32.459 32.500 0.002 0.000 0.714 62 K HN 0.296 nan 8.250 nan 0.000 0.440 63 K N -0.756 119.706 120.400 0.103 0.000 2.057 63 K HA -0.213 4.067 4.320 -0.067 0.000 0.207 63 K C 2.206 178.910 176.600 0.173 0.000 1.049 63 K CA 1.793 58.158 56.287 0.131 0.000 0.931 63 K CB -0.278 32.316 32.500 0.155 0.000 0.714 63 K HN 0.274 nan 8.250 nan 0.000 0.440 64 H N -0.030 119.132 119.070 0.153 0.000 2.389 64 H HA -0.023 4.492 4.556 -0.068 0.000 0.299 64 H C 1.950 177.345 175.328 0.112 0.000 1.081 64 H CA 1.667 57.827 56.048 0.187 0.000 1.345 64 H CB -0.403 29.569 29.762 0.350 0.000 1.393 64 H HN 0.273 nan 8.280 nan 0.000 0.520 65 G N -0.300 108.495 108.800 -0.007 0.000 2.442 65 G HA2 -0.238 3.682 3.960 -0.067 0.000 0.219 65 G HA3 -0.238 3.682 3.960 -0.067 0.000 0.219 65 G C 1.812 176.682 174.900 -0.050 0.000 1.141 65 G CA 1.202 46.263 45.100 -0.065 0.000 0.763 65 G HN 0.375 nan 8.290 nan 0.000 0.554 66 V N 0.817 120.722 119.914 -0.016 0.000 2.358 66 V HA -0.174 3.906 4.120 -0.067 0.000 0.246 66 V C 3.137 179.230 176.094 -0.002 0.000 1.047 66 V CA 2.313 64.615 62.300 0.003 0.000 1.035 66 V CB -0.924 30.912 31.823 0.022 0.000 0.658 66 V HN 0.381 nan 8.190 nan 0.000 0.452 67 T N 0.111 114.648 114.554 -0.028 0.000 2.684 67 T HA -0.183 4.127 4.350 -0.067 0.000 0.267 67 T C 1.953 176.623 174.700 -0.051 0.000 1.036 67 T CA 1.795 63.879 62.100 -0.027 0.000 1.148 67 T CB -0.262 68.590 68.868 -0.026 0.000 0.863 67 T HN 0.276 nan 8.240 nan 0.000 0.436 68 V N 1.420 121.248 119.914 -0.143 0.000 2.295 68 V HA -0.102 3.978 4.120 -0.067 0.000 0.246 68 V C 2.488 178.594 176.094 0.019 0.000 1.049 68 V CA 1.516 63.781 62.300 -0.059 0.000 1.024 68 V CB -0.621 31.155 31.823 -0.078 0.000 0.648 68 V HN 0.441 nan 8.190 nan 0.000 0.447 69 L N -0.548 120.705 121.223 0.051 0.000 2.156 69 L HA -0.121 4.179 4.340 -0.067 0.000 0.208 69 L C 2.589 179.578 176.870 0.198 0.000 1.095 69 L CA 1.548 56.492 54.840 0.173 0.000 0.770 69 L CB -0.903 41.242 42.059 0.143 0.000 0.914 69 L HN 0.367 nan 8.230 nan 0.000 0.439 70 T N 0.103 114.723 114.554 0.111 0.000 2.746 70 T HA -0.153 4.157 4.350 -0.067 0.000 0.267 70 T C 2.032 176.774 174.700 0.071 0.000 1.039 70 T CA 1.381 63.543 62.100 0.103 0.000 1.142 70 T CB -0.134 68.774 68.868 0.067 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 A N 1.137 123.985 122.820 0.047 0.000 1.898 71 A HA 0.024 4.304 4.320 -0.067 0.000 0.216 71 A C 2.225 179.783 177.584 -0.043 0.000 1.181 71 A CA 1.144 53.195 52.037 0.023 0.000 0.620 71 A CB -0.774 18.254 19.000 0.048 0.000 0.819 71 A HN 0.396 nan 8.150 nan 0.000 0.442 72 L N 0.192 121.363 121.223 -0.088 0.000 2.046 72 L HA -0.016 4.284 4.340 -0.067 0.000 0.208 72 L C 2.395 179.025 176.870 -0.399 0.000 1.077 72 L CA 2.250 56.922 54.840 -0.281 0.000 0.747 72 L CB -1.047 40.821 42.059 -0.319 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.156 107.493 108.800 -0.253 0.000 2.422 73 G HA2 -0.257 3.663 3.960 -0.067 0.000 0.218 73 G HA3 -0.257 3.663 3.960 -0.067 0.000 0.218 73 G C 1.602 176.368 174.900 -0.223 0.000 1.146 73 G CA 0.775 45.661 45.100 -0.357 0.000 0.769 73 G HN 0.625 nan 8.290 nan 0.000 0.547 74 A N 0.570 123.333 122.820 -0.094 0.000 1.933 74 A HA 0.074 4.354 4.320 -0.067 0.000 0.218 74 A C 2.385 179.923 177.584 -0.077 0.000 1.175 74 A CA 1.207 53.210 52.037 -0.056 0.000 0.628 74 A CB -0.296 18.698 19.000 -0.010 0.000 0.814 74 A HN 0.388 nan 8.150 nan 0.000 0.444 75 I N -0.422 120.085 120.570 -0.105 0.000 2.163 75 I HA -0.238 3.892 4.170 -0.067 0.000 0.240 75 I C 2.346 178.413 176.117 -0.083 0.000 1.081 75 I CA 1.111 62.372 61.300 -0.065 0.000 1.353 75 I CB -0.315 37.629 38.000 -0.094 0.000 1.054 75 I HN 0.274 nan 8.210 nan 0.000 0.407 76 L N 0.401 121.493 121.223 -0.219 0.000 2.083 76 L HA -0.215 4.085 4.340 -0.067 0.000 0.209 76 L C 2.332 179.074 176.870 -0.213 0.000 1.083 76 L CA 1.447 56.175 54.840 -0.187 0.000 0.752 76 L CB -0.577 41.244 42.059 -0.397 0.000 0.899 76 L HN 0.184 nan 8.230 nan 0.000 0.433 77 K N -0.264 120.016 120.400 -0.201 0.000 2.442 77 K HA -0.093 4.187 4.320 -0.067 0.000 0.198 77 K C 1.687 178.170 176.600 -0.194 0.000 1.042 77 K CA 0.521 56.710 56.287 -0.162 0.000 0.958 77 K CB 0.109 32.555 32.500 -0.090 0.000 0.766 77 K HN 0.103 nan 8.250 nan 0.000 0.474 78 K N 0.786 121.076 120.400 -0.183 0.000 2.459 78 K HA 0.032 4.312 4.320 -0.067 0.000 0.193 78 K C -0.037 176.396 176.600 -0.278 0.000 1.030 78 K CA 0.309 56.507 56.287 -0.148 0.000 1.026 78 K CB 0.230 32.715 32.500 -0.025 0.000 0.809 78 K HN 0.070 nan 8.250 nan 0.000 0.504 79 K N 0.040 120.027 120.400 -0.687 0.000 3.148 79 K HA -0.249 4.031 4.320 -0.067 0.000 0.267 79 K C 0.665 176.764 176.600 -0.836 0.000 0.996 79 K CA 0.328 55.666 56.287 -1.581 0.000 0.737 79 K CB -1.873 29.835 32.500 -1.319 0.000 1.308 79 K HN 0.511 nan 8.250 nan 0.000 0.470 80 G N -0.211 108.297 108.800 -0.488 0.000 2.284 80 G HA2 -0.309 3.611 3.960 -0.067 0.000 0.230 80 G HA3 -0.309 3.611 3.960 -0.067 0.000 0.230 80 G C -0.048 174.335 174.900 -0.862 0.000 1.021 80 G CA 0.336 45.129 45.100 -0.511 0.000 0.619 80 G HN 0.556 nan 8.290 nan 0.000 0.510 81 H N 1.449 120.309 119.070 -0.349 0.000 2.768 81 H HA 0.446 4.964 4.556 -0.062 0.000 0.219 81 H C 1.325 176.578 175.328 -0.125 0.000 1.898 81 H CA 0.556 56.468 56.048 -0.227 0.000 1.313 81 H CB -0.700 28.968 29.762 -0.156 0.000 1.701 81 H HN 0.798 nan 8.280 nan 0.000 0.534 82 H N -1.206 117.866 119.070 0.002 0.000 2.528 82 H HA 0.227 4.741 4.556 -0.070 0.000 0.282 82 H C 0.767 176.107 175.328 0.021 0.000 1.097 82 H CA -0.214 55.841 56.048 0.011 0.000 1.121 82 H CB 0.650 30.420 29.762 0.013 0.000 1.590 82 H HN 0.276 nan 8.280 nan 0.000 0.553 83 E N 1.986 122.309 120.200 0.204 0.000 2.058 83 E HA -0.146 4.164 4.350 -0.067 0.000 0.194 83 E C 2.297 178.958 176.600 0.101 0.000 0.997 83 E CA 1.392 57.882 56.400 0.151 0.000 0.801 83 E CB -0.002 29.749 29.700 0.085 0.000 0.746 83 E HN 0.657 nan 8.360 nan 0.000 0.450 84 A N 0.843 123.712 122.820 0.083 0.000 1.972 84 A HA -0.187 4.093 4.320 -0.067 0.000 0.219 84 A C 1.867 179.486 177.584 0.059 0.000 1.169 84 A CA 1.633 53.705 52.037 0.059 0.000 0.635 84 A CB -0.238 18.791 19.000 0.047 0.000 0.810 84 A HN 0.100 nan 8.150 nan 0.000 0.446 85 E N -1.131 119.111 120.200 0.070 0.000 2.400 85 E HA 0.177 4.487 4.350 -0.067 0.000 0.195 85 E C 1.692 178.319 176.600 0.046 0.000 1.012 85 E CA 0.180 56.614 56.400 0.057 0.000 0.875 85 E CB 0.056 29.789 29.700 0.056 0.000 0.859 85 E HN 0.595 nan 8.360 nan 0.000 0.498 86 L N 0.280 121.524 121.223 0.035 0.000 2.298 86 L HA 0.088 4.388 4.340 -0.067 0.000 0.209 86 L C 2.143 179.016 176.870 0.005 0.000 1.084 86 L CA 0.683 55.513 54.840 -0.017 0.000 0.816 86 L CB 0.064 42.050 42.059 -0.121 0.000 0.967 86 L HN -0.049 nan 8.230 nan 0.000 0.460 87 K N 0.644 121.063 120.400 0.032 0.000 2.032 87 K HA -0.142 4.138 4.320 -0.067 0.000 0.209 87 K C -0.673 175.955 176.600 0.046 0.000 1.048 87 K CA 1.786 58.095 56.287 0.036 0.000 0.927 87 K CB -1.169 31.354 32.500 0.039 0.000 0.712 87 K HN 0.264 nan 8.250 nan 0.000 0.441 88 P HA -0.114 nan 4.420 nan 0.000 0.217 88 P C 1.707 179.068 177.300 0.101 0.000 1.150 88 P CA 1.058 64.197 63.100 0.064 0.000 0.832 88 P CB -0.069 31.669 31.700 0.063 0.000 0.787 89 L N -0.835 120.452 121.223 0.107 0.000 2.046 89 L HA -0.158 4.142 4.340 -0.067 0.000 0.208 89 L C 2.550 179.528 176.870 0.180 0.000 1.077 89 L CA 1.617 56.549 54.840 0.153 0.000 0.747 89 L CB -1.060 41.036 42.059 0.062 0.000 0.896 89 L HN -0.049 nan 8.230 nan 0.000 0.432 90 A N -0.584 122.294 122.820 0.097 0.000 1.902 90 A HA -0.268 4.012 4.320 -0.067 0.000 0.217 90 A C 2.166 179.862 177.584 0.188 0.000 1.181 90 A CA 1.643 53.787 52.037 0.177 0.000 0.623 90 A CB -0.495 18.569 19.000 0.106 0.000 0.818 90 A HN 0.491 nan 8.150 nan 0.000 0.443 91 Q N 0.028 119.883 119.800 0.093 0.000 2.084 91 Q HA -0.162 4.137 4.340 -0.067 0.000 0.202 91 Q C 2.512 178.489 176.000 -0.039 0.000 0.978 91 Q CA 2.073 57.882 55.803 0.011 0.000 0.844 91 Q CB -0.303 28.436 28.738 0.001 0.000 0.898 91 Q HN 0.865 nan 8.270 nan 0.000 0.426 92 S N -0.297 115.420 115.700 0.027 0.000 2.387 92 S HA -0.147 4.283 4.470 -0.067 0.000 0.226 92 S C 1.538 176.015 174.600 -0.205 0.000 1.026 92 S CA 1.073 59.197 58.200 -0.127 0.000 0.972 92 S CB -0.373 62.786 63.200 -0.068 0.000 0.814 92 S HN 0.393 nan 8.310 nan 0.000 0.477 93 H N 1.811 120.887 119.070 0.010 0.000 2.428 93 H HA 0.393 4.909 4.556 -0.066 0.000 0.296 93 H C 2.415 177.639 175.328 -0.172 0.000 1.062 93 H CA 1.141 57.252 56.048 0.104 0.000 1.350 93 H CB -0.482 29.451 29.762 0.285 0.000 1.403 93 H HN 0.579 nan 8.280 nan 0.000 0.533 94 A N -0.139 122.488 122.820 -0.322 0.000 1.874 94 A HA -0.116 4.164 4.320 -0.067 0.000 0.214 94 A C 2.369 179.435 177.584 -0.863 0.000 1.189 94 A CA 1.906 53.363 52.037 -0.965 0.000 0.615 94 A CB -0.641 17.811 19.000 -0.914 0.000 0.830 94 A HN 0.544 nan 8.150 nan 0.000 0.443 95 T N -3.587 110.668 114.554 -0.498 0.000 3.015 95 T HA 0.169 4.479 4.350 -0.067 0.000 0.250 95 T C 1.679 176.169 174.700 -0.349 0.000 1.057 95 T CA 1.121 62.983 62.100 -0.397 0.000 1.066 95 T CB 0.150 68.860 68.868 -0.263 0.000 0.959 95 T HN 0.425 nan 8.240 nan 0.000 0.488 96 K N -0.214 119.942 120.400 -0.406 0.000 2.216 96 K HA 0.099 4.379 4.320 -0.067 0.000 0.207 96 K C 2.164 178.540 176.600 -0.374 0.000 1.041 96 K CA 0.149 56.186 56.287 -0.418 0.000 0.966 96 K CB 0.150 32.322 32.500 -0.547 0.000 0.955 96 K HN 0.262 nan 8.250 nan 0.000 0.468 97 H N 1.242 120.157 119.070 -0.258 0.000 2.512 97 H HA 0.145 4.659 4.556 -0.070 0.000 0.279 97 H C -0.082 175.116 175.328 -0.218 0.000 0.999 97 H CA 0.660 56.550 56.048 -0.263 0.000 1.283 97 H CB 0.124 29.660 29.762 -0.377 0.000 1.421 97 H HN 0.161 nan 8.280 nan 0.000 0.554 98 K N 0.752 121.032 120.400 -0.200 0.000 3.619 98 K HA -0.124 4.156 4.320 -0.067 0.000 0.275 98 K C -0.916 175.688 176.600 0.006 0.000 0.993 98 K CA 0.075 56.208 56.287 -0.256 0.000 0.787 98 K CB -1.095 31.303 32.500 -0.170 0.000 1.431 98 K HN 0.146 nan 8.250 nan 0.000 0.451 99 I N 1.803 122.436 120.570 0.105 0.000 2.307 99 I HA 0.211 4.341 4.170 -0.067 0.000 0.289 99 I C -1.746 174.562 176.117 0.319 0.000 1.021 99 I CA -2.803 58.632 61.300 0.224 0.000 1.224 99 I CB 0.306 38.526 38.000 0.366 0.000 1.376 99 I HN 0.006 nan 8.210 nan 0.000 0.470 100 P HA 0.157 nan 4.420 nan 0.000 0.269 100 P C 1.308 178.588 177.300 -0.033 0.000 1.215 100 P CA -0.345 62.698 63.100 -0.095 0.000 0.780 100 P CB 1.220 32.652 31.700 -0.446 0.000 0.898 101 I N 1.116 121.659 120.570 -0.046 0.000 2.264 101 I HA -0.230 3.900 4.170 -0.067 0.000 0.248 101 I C 2.070 178.086 176.117 -0.169 0.000 1.111 101 I CA 1.786 62.993 61.300 -0.155 0.000 1.382 101 I CB -1.211 36.659 38.000 -0.216 0.000 1.060 101 I HN 0.455 nan 8.210 nan 0.000 0.418 102 K N 0.759 121.023 120.400 -0.226 0.000 2.152 102 K HA -0.212 4.068 4.320 -0.067 0.000 0.206 102 K C 2.027 178.286 176.600 -0.568 0.000 1.048 102 K CA 1.523 57.574 56.287 -0.393 0.000 0.933 102 K CB -0.302 31.977 32.500 -0.369 0.000 0.721 102 K HN 0.176 nan 8.250 nan 0.000 0.447 103 Y N 0.355 120.397 120.300 -0.429 0.000 2.373 103 Y HA 0.007 4.516 4.550 -0.068 0.000 0.293 103 Y C 1.753 177.614 175.900 -0.064 0.000 1.129 103 Y CA 0.465 58.422 58.100 -0.239 0.000 1.226 103 Y CB -0.383 38.117 38.460 0.067 0.000 1.000 103 Y HN -0.001 nan 8.280 nan 0.000 0.549 104 L N -0.353 120.930 121.223 0.100 0.000 2.141 104 L HA -0.178 4.122 4.340 -0.067 0.000 0.209 104 L C 2.432 179.353 176.870 0.086 0.000 1.094 104 L CA 1.498 56.407 54.840 0.116 0.000 0.763 104 L CB -0.443 41.642 42.059 0.043 0.000 0.908 104 L HN 0.180 nan 8.230 nan 0.000 0.437 105 E N 0.421 120.603 120.200 -0.031 0.000 2.077 105 E HA -0.221 4.089 4.350 -0.067 0.000 0.193 105 E C 2.216 178.890 176.600 0.123 0.000 0.989 105 E CA 1.341 57.742 56.400 0.003 0.000 0.800 105 E CB 0.012 29.662 29.700 -0.083 0.000 0.746 105 E HN 0.311 nan 8.360 nan 0.000 0.452 106 F N 0.982 120.928 119.950 -0.006 0.000 2.134 106 F HA -0.132 4.370 4.527 -0.041 0.000 0.299 106 F C 2.401 178.214 175.800 0.022 0.000 1.097 106 F CA 0.684 58.623 58.000 -0.102 0.000 1.264 106 F CB -0.856 37.909 39.000 -0.391 0.000 1.001 106 F HN 0.117 nan 8.300 nan 0.000 0.479 107 I N -0.853 119.867 120.570 0.251 0.000 2.394 107 I HA -0.265 3.865 4.170 -0.067 0.000 0.251 107 I C 2.255 178.466 176.117 0.155 0.000 1.136 107 I CA 0.918 62.328 61.300 0.184 0.000 1.425 107 I CB -0.203 37.907 38.000 0.182 0.000 1.079 107 I HN 0.006 nan 8.210 nan 0.000 0.425 108 S N 0.601 116.398 115.700 0.161 0.000 2.368 108 S HA -0.214 4.216 4.470 -0.067 0.000 0.225 108 S C 1.709 176.401 174.600 0.153 0.000 1.030 108 S CA 1.493 59.777 58.200 0.141 0.000 0.999 108 S CB -0.283 63.000 63.200 0.139 0.000 0.844 108 S HN 0.534 nan 8.310 nan 0.000 0.459 109 E N 1.352 121.656 120.200 0.173 0.000 2.077 109 E HA -0.102 4.208 4.350 -0.067 0.000 0.193 109 E C 2.394 179.098 176.600 0.173 0.000 0.989 109 E CA 1.009 57.516 56.400 0.178 0.000 0.800 109 E CB -0.274 29.544 29.700 0.197 0.000 0.746 109 E HN 0.516 nan 8.360 nan 0.000 0.452 110 A N 1.363 124.272 122.820 0.149 0.000 1.902 110 A HA -0.180 4.100 4.320 -0.067 0.000 0.217 110 A C 2.197 179.860 177.584 0.131 0.000 1.181 110 A CA 1.117 53.222 52.037 0.112 0.000 0.623 110 A CB -0.613 18.423 19.000 0.060 0.000 0.818 110 A HN 0.130 nan 8.150 nan 0.000 0.443 111 I N -0.399 120.245 120.570 0.124 0.000 2.179 111 I HA -0.275 3.855 4.170 -0.067 0.000 0.242 111 I C 2.314 178.501 176.117 0.117 0.000 1.088 111 I CA 1.430 62.800 61.300 0.118 0.000 1.357 111 I CB -0.337 37.740 38.000 0.128 0.000 1.051 111 I HN 0.304 nan 8.210 nan 0.000 0.409 112 I N -0.060 120.610 120.570 0.167 0.000 2.226 112 I HA -0.357 3.773 4.170 -0.067 0.000 0.245 112 I C 2.657 178.902 176.117 0.213 0.000 1.100 112 I CA 1.697 63.131 61.300 0.223 0.000 1.374 112 I CB -0.541 37.627 38.000 0.280 0.000 1.057 112 I HN 0.290 nan 8.210 nan 0.000 0.413 113 H N 0.340 119.482 119.070 0.120 0.000 2.321 113 H HA -0.132 4.383 4.556 -0.068 0.000 0.300 113 H C 2.155 177.532 175.328 0.081 0.000 1.087 113 H CA 1.914 58.031 56.048 0.115 0.000 1.319 113 H CB 0.043 29.849 29.762 0.073 0.000 1.379 113 H HN 0.036 nan 8.280 nan 0.000 0.501 114 V N 0.084 120.081 119.914 0.138 0.000 2.427 114 V HA -0.188 3.892 4.120 -0.067 0.000 0.248 114 V C 2.312 178.367 176.094 -0.064 0.000 1.051 114 V CA 1.301 63.619 62.300 0.029 0.000 1.048 114 V CB -0.474 31.373 31.823 0.040 0.000 0.666 114 V HN 0.317 nan 8.190 nan 0.000 0.456 115 L N -0.501 120.652 121.223 -0.116 0.000 2.083 115 L HA -0.168 4.132 4.340 -0.067 0.000 0.209 115 L C 2.448 179.147 176.870 -0.286 0.000 1.083 115 L CA 1.990 56.653 54.840 -0.295 0.000 0.752 115 L CB -1.062 40.555 42.059 -0.737 0.000 0.899 115 L HN 0.445 nan 8.230 nan 0.000 0.433 116 H N -1.304 117.640 119.070 -0.210 0.000 2.389 116 H HA -0.081 4.435 4.556 -0.066 0.000 0.299 116 H C 2.125 177.413 175.328 -0.067 0.000 1.081 116 H CA 1.456 57.545 56.048 0.068 0.000 1.345 116 H CB 0.543 30.387 29.762 0.137 0.000 1.393 116 H HN 0.285 nan 8.280 nan 0.000 0.520 117 S N 0.275 115.836 115.700 -0.232 0.000 2.368 117 S HA -0.072 4.358 4.470 -0.067 0.000 0.225 117 S C 2.124 176.542 174.600 -0.304 0.000 1.030 117 S CA 0.994 59.030 58.200 -0.273 0.000 0.999 117 S CB -0.007 63.072 63.200 -0.202 0.000 0.844 117 S HN 0.461 nan 8.310 nan 0.000 0.459 118 R N -0.174 120.111 120.500 -0.358 0.000 2.223 118 R HA 0.143 4.443 4.340 -0.067 0.000 0.198 118 R C 0.115 175.941 176.300 -0.790 0.000 0.984 118 R CA 0.620 56.370 56.100 -0.585 0.000 1.018 118 R CB 0.226 30.076 30.300 -0.750 0.000 0.945 118 R HN 0.416 nan 8.270 nan 0.000 0.479 119 H N -0.502 118.499 119.070 -0.114 0.000 2.716 119 H HA 0.172 4.687 4.556 -0.068 0.000 0.230 119 H C -2.017 173.312 175.328 0.000 0.000 1.401 119 H CA -1.582 54.438 56.048 -0.046 0.000 1.168 119 H CB 0.999 30.747 29.762 -0.023 0.000 1.935 119 H HN 0.052 nan 8.280 nan 0.000 0.538 120 P HA -0.146 nan 4.420 nan 0.000 0.216 120 P C 1.785 179.143 177.300 0.096 0.000 1.150 120 P CA 1.423 64.511 63.100 -0.021 0.000 0.843 120 P CB -0.004 31.619 31.700 -0.128 0.000 0.787 121 G N -0.182 108.673 108.800 0.092 0.000 2.448 121 G HA2 -0.150 3.770 3.960 -0.067 0.000 0.218 121 G HA3 -0.150 3.770 3.960 -0.067 0.000 0.218 121 G C 1.100 176.087 174.900 0.144 0.000 1.135 121 G CA 0.537 45.697 45.100 0.099 0.000 0.784 121 G HN 0.257 nan 8.290 nan 0.000 0.543 122 D N -0.947 119.576 120.400 0.204 0.000 2.402 122 D HA 0.133 4.732 4.640 -0.067 0.000 0.216 122 D C -0.539 175.966 176.300 0.340 0.000 1.128 122 D CA -0.249 53.903 54.000 0.253 0.000 0.833 122 D CB 0.518 41.468 40.800 0.250 0.000 0.971 122 D HN 0.249 nan 8.370 nan 0.000 0.503 123 F N 1.411 121.435 119.950 0.122 0.000 2.623 123 F HA 0.341 4.826 4.527 -0.070 0.000 0.361 123 F C 0.756 176.649 175.800 0.155 0.000 1.469 123 F CA -0.738 57.346 58.000 0.140 0.000 1.126 123 F CB 0.550 39.652 39.000 0.170 0.000 1.221 123 F HN -0.229 nan 8.300 nan 0.000 0.536 124 G N 0.369 109.175 108.800 0.009 0.000 2.553 124 G HA2 0.363 4.283 3.960 -0.067 0.000 0.278 124 G HA3 0.363 4.283 3.960 -0.067 0.000 0.278 124 G C 1.072 175.861 174.900 -0.185 0.000 1.349 124 G CA 0.007 45.084 45.100 -0.039 0.000 1.037 124 G HN 0.474 nan 8.290 nan 0.000 0.508 125 A N -0.278 122.467 122.820 -0.124 0.000 1.933 125 A HA -0.083 4.197 4.320 -0.067 0.000 0.218 125 A C 2.040 179.521 177.584 -0.172 0.000 1.175 125 A CA 2.323 54.268 52.037 -0.154 0.000 0.628 125 A CB -0.565 18.380 19.000 -0.091 0.000 0.814 125 A HN 0.675 nan 8.150 nan 0.000 0.444 126 D N 0.664 120.986 120.400 -0.130 0.000 2.117 126 D HA -0.057 4.543 4.640 -0.067 0.000 0.197 126 D C 1.847 178.059 176.300 -0.148 0.000 0.987 126 D CA 1.555 55.487 54.000 -0.114 0.000 0.829 126 D CB -0.901 39.855 40.800 -0.074 0.000 0.961 126 D HN 0.389 nan 8.370 nan 0.000 0.460 127 A N 0.421 123.126 122.820 -0.192 0.000 1.930 127 A HA -0.224 4.055 4.320 -0.067 0.000 0.217 127 A C 2.291 179.619 177.584 -0.427 0.000 1.175 127 A CA 1.788 53.697 52.037 -0.214 0.000 0.627 127 A CB -0.891 18.036 19.000 -0.123 0.000 0.815 127 A HN 0.337 nan 8.150 nan 0.000 0.443 128 Q N -0.583 118.769 119.800 -0.748 0.000 2.084 128 Q HA -0.135 4.165 4.340 -0.067 0.000 0.202 128 Q C 2.046 177.920 176.000 -0.211 0.000 0.978 128 Q CA 1.707 57.121 55.803 -0.647 0.000 0.844 128 Q CB -0.508 27.906 28.738 -0.540 0.000 0.898 128 Q HN 0.585 nan 8.270 nan 0.000 0.426 129 G N 0.074 108.766 108.800 -0.179 0.000 2.422 129 G HA2 -0.221 3.699 3.960 -0.067 0.000 0.218 129 G HA3 -0.221 3.699 3.960 -0.067 0.000 0.218 129 G C 1.426 176.269 174.900 -0.095 0.000 1.146 129 G CA 0.812 45.849 45.100 -0.106 0.000 0.769 129 G HN 0.491 nan 8.290 nan 0.000 0.547 130 A N 0.252 123.008 122.820 -0.108 0.000 1.898 130 A HA 0.053 4.333 4.320 -0.067 0.000 0.216 130 A C 2.305 179.834 177.584 -0.092 0.000 1.181 130 A CA 2.133 54.095 52.037 -0.125 0.000 0.620 130 A CB -0.347 18.586 19.000 -0.112 0.000 0.819 130 A HN 0.372 nan 8.150 nan 0.000 0.442 131 M N 0.500 120.109 119.600 0.016 0.000 2.117 131 M HA -0.107 4.333 4.480 -0.067 0.000 0.262 131 M C 1.572 177.912 176.300 0.067 0.000 1.065 131 M CA 1.598 56.963 55.300 0.109 0.000 1.114 131 M CB -0.708 32.103 32.600 0.353 0.000 1.361 131 M HN 0.407 nan 8.290 nan 0.000 0.408 132 N N 0.320 119.050 118.700 0.051 0.000 2.069 132 N HA -0.179 4.521 4.740 -0.067 0.000 0.191 132 N C 1.651 177.161 175.510 0.001 0.000 1.031 132 N CA 1.517 54.591 53.050 0.039 0.000 0.852 132 N CB -0.279 38.220 38.487 0.020 0.000 1.018 132 N HN 0.491 nan 8.380 nan 0.000 0.423 133 K N 0.758 121.126 120.400 -0.053 0.000 2.057 133 K HA -0.010 4.270 4.320 -0.067 0.000 0.207 133 K C 2.095 178.637 176.600 -0.097 0.000 1.049 133 K CA 1.121 57.355 56.287 -0.089 0.000 0.931 133 K CB -0.107 32.303 32.500 -0.151 0.000 0.714 133 K HN 0.122 nan 8.250 nan 0.000 0.440 134 A N 1.341 124.078 122.820 -0.139 0.000 1.902 134 A HA -0.129 4.150 4.320 -0.067 0.000 0.217 134 A C 2.078 179.694 177.584 0.053 0.000 1.181 134 A CA 1.279 53.260 52.037 -0.093 0.000 0.623 134 A CB -0.548 18.386 19.000 -0.110 0.000 0.818 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -1.036 120.215 121.223 0.046 0.000 2.156 135 L HA -0.116 4.184 4.340 -0.067 0.000 0.208 135 L C 2.489 179.454 176.870 0.157 0.000 1.095 135 L CA 1.067 55.968 54.840 0.100 0.000 0.770 135 L CB -0.496 41.608 42.059 0.074 0.000 0.914 135 L HN 0.453 nan 8.230 nan 0.000 0.439 136 E N 0.174 120.426 120.200 0.087 0.000 2.077 136 E HA -0.258 4.051 4.350 -0.067 0.000 0.193 136 E C 2.096 178.739 176.600 0.072 0.000 0.989 136 E CA 1.087 57.524 56.400 0.062 0.000 0.800 136 E CB -0.098 29.616 29.700 0.024 0.000 0.746 136 E HN 0.235 nan 8.360 nan 0.000 0.452 137 L N 0.645 121.926 121.223 0.098 0.000 2.046 137 L HA -0.165 4.134 4.340 -0.067 0.000 0.208 137 L C 2.092 179.074 176.870 0.187 0.000 1.077 137 L CA 1.553 56.477 54.840 0.140 0.000 0.747 137 L CB -0.644 41.526 42.059 0.185 0.000 0.896 137 L HN 0.094 nan 8.230 nan 0.000 0.432 138 F N 0.616 120.586 119.950 0.033 0.000 2.065 138 F HA -0.269 4.225 4.527 -0.055 0.000 0.298 138 F C 2.566 178.309 175.800 -0.094 0.000 1.112 138 F CA 2.022 59.978 58.000 -0.073 0.000 1.212 138 F CB -0.376 38.572 39.000 -0.086 0.000 0.975 138 F HN 0.032 nan 8.300 nan 0.000 0.476 139 R N 0.286 120.727 120.500 -0.099 0.000 2.081 139 R HA -0.178 4.122 4.340 -0.067 0.000 0.235 139 R C 2.416 178.577 176.300 -0.231 0.000 1.131 139 R CA 1.644 57.594 56.100 -0.250 0.000 0.960 139 R CB -0.534 29.711 30.300 -0.092 0.000 0.856 139 R HN 0.346 nan 8.270 nan 0.000 0.436 140 K N 0.866 121.198 120.400 -0.113 0.000 2.057 140 K HA -0.172 4.108 4.320 -0.067 0.000 0.207 140 K C 1.112 177.653 176.600 -0.098 0.000 1.049 140 K CA 1.909 58.146 56.287 -0.085 0.000 0.931 140 K CB 0.066 32.550 32.500 -0.026 0.000 0.714 140 K HN 0.007 nan 8.250 nan 0.000 0.440 141 D N 0.780 121.127 120.400 -0.089 0.000 2.149 141 D HA -0.075 4.525 4.640 -0.067 0.000 0.201 141 D C 1.948 178.149 176.300 -0.165 0.000 0.972 141 D CA 0.692 54.653 54.000 -0.065 0.000 0.835 141 D CB 0.031 40.870 40.800 0.065 0.000 0.966 141 D HN 0.217 nan 8.370 nan 0.000 0.476 142 I N 1.103 121.472 120.570 -0.334 0.000 2.226 142 I HA -0.221 3.909 4.170 -0.067 0.000 0.245 142 I C 2.383 178.278 176.117 -0.370 0.000 1.100 142 I CA 0.833 61.891 61.300 -0.404 0.000 1.374 142 I CB -0.771 36.823 38.000 -0.677 0.000 1.057 142 I HN -0.083 nan 8.210 nan 0.000 0.413 143 A N 1.028 123.631 122.820 -0.362 0.000 1.940 143 A HA -0.171 4.109 4.320 -0.067 0.000 0.219 143 A C 2.569 180.107 177.584 -0.075 0.000 1.176 143 A CA 2.013 53.895 52.037 -0.259 0.000 0.631 143 A CB -0.690 18.192 19.000 -0.197 0.000 0.814 143 A HN 0.451 nan 8.150 nan 0.000 0.446 144 A N -0.561 122.223 122.820 -0.060 0.000 1.933 144 A HA -0.125 4.155 4.320 -0.067 0.000 0.218 144 A C 2.076 179.681 177.584 0.036 0.000 1.175 144 A CA 2.263 54.296 52.037 -0.006 0.000 0.628 144 A CB -0.343 18.651 19.000 -0.010 0.000 0.814 144 A HN 0.394 nan 8.150 nan 0.000 0.444 145 K N -1.052 119.377 120.400 0.048 0.000 2.097 145 K HA -0.082 4.197 4.320 -0.067 0.000 0.205 145 K C 1.631 178.354 176.600 0.204 0.000 1.050 145 K CA 1.258 57.606 56.287 0.102 0.000 0.938 145 K CB -0.660 31.895 32.500 0.091 0.000 0.718 145 K HN 0.456 nan 8.250 nan 0.000 0.442 146 Y N 1.185 121.492 120.300 0.012 0.000 2.165 146 Y HA -0.175 4.351 4.550 -0.041 0.000 0.286 146 Y C 2.250 178.178 175.900 0.046 0.000 1.155 146 Y CA 1.486 59.624 58.100 0.065 0.000 1.164 146 Y CB -0.505 38.004 38.460 0.080 0.000 0.978 146 Y HN 0.127 nan 8.280 nan 0.000 0.513 147 K N 0.519 121.024 120.400 0.174 0.000 2.097 147 K HA -0.228 4.052 4.320 -0.067 0.000 0.205 147 K C 2.151 178.787 176.600 0.061 0.000 1.050 147 K CA 1.529 57.867 56.287 0.086 0.000 0.938 147 K CB -0.166 32.362 32.500 0.046 0.000 0.718 147 K HN 0.397 nan 8.250 nan 0.000 0.442 148 E N 0.654 120.890 120.200 0.059 0.000 2.070 148 E HA -0.207 4.102 4.350 -0.067 0.000 0.197 148 E C 1.765 178.384 176.600 0.031 0.000 1.004 148 E CA 1.278 57.701 56.400 0.038 0.000 0.805 148 E CB -0.046 29.675 29.700 0.036 0.000 0.744 148 E HN 0.357 nan 8.360 nan 0.000 0.451 149 L N -0.714 120.532 121.223 0.038 0.000 2.554 149 L HA 0.140 4.440 4.340 -0.067 0.000 0.226 149 L C 1.389 178.269 176.870 0.017 0.000 1.137 149 L CA 0.472 55.319 54.840 0.012 0.000 0.863 149 L CB 0.190 42.239 42.059 -0.018 0.000 0.985 149 L HN 0.480 nan 8.230 nan 0.000 0.451 150 G N -0.801 108.024 108.800 0.041 0.000 2.130 150 G HA2 -0.360 3.560 3.960 -0.067 0.000 0.216 150 G HA3 -0.360 3.560 3.960 -0.067 0.000 0.216 150 G C 0.269 175.212 174.900 0.072 0.000 0.999 150 G CA 0.132 45.255 45.100 0.038 0.000 0.686 150 G HN 0.353 nan 8.290 nan 0.000 0.515 151 Y N 0.055 120.308 120.300 -0.078 0.000 2.481 151 Y HA 0.350 4.865 4.550 -0.058 0.000 0.247 151 Y C 2.172 178.066 175.900 -0.010 0.000 1.151 151 Y CA 1.072 59.099 58.100 -0.121 0.000 1.238 151 Y CB 0.237 38.492 38.460 -0.341 0.000 1.179 151 Y HN 0.300 nan 8.280 nan 0.000 0.524 152 Q N 0.807 120.610 119.800 0.005 0.000 1.965 152 Q HA 0.128 4.428 4.340 -0.067 0.000 0.200 152 Q C 1.030 176.944 176.000 -0.145 0.000 0.981 152 Q CA 1.844 57.642 55.803 -0.008 0.000 0.834 152 Q CB -0.551 28.205 28.738 0.031 0.000 0.900 152 Q HN 0.605 nan 8.270 nan 0.000 0.426 153 G N 0.000 108.735 108.800 -0.109 0.000 5.446 153 G HA2 0.000 3.920 3.960 -0.067 0.000 0.244 153 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 153 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925