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 3mo6_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.123 176.094 0.049 0.000 1.182 16 V CA 0.000 62.328 62.300 0.046 0.000 1.235 16 V CB 0.000 31.835 31.823 0.020 0.000 1.184 17 V N 3.449 123.396 119.914 0.055 0.000 2.465 17 V HA 0.686 5.026 4.120 0.366 0.000 0.279 17 V C 1.295 177.423 176.094 0.056 0.000 1.045 17 V CA 0.971 63.303 62.300 0.053 0.000 0.938 17 V CB 1.119 32.972 31.823 0.051 0.000 0.986 17 V HN 1.635 nan 8.190 nan 0.000 0.467 18 G N 3.633 112.465 108.800 0.053 0.000 2.176 18 G HA2 -0.144 4.035 3.960 0.366 0.000 0.252 18 G HA3 -0.144 4.035 3.960 0.366 0.000 0.252 18 G C 0.454 175.397 174.900 0.072 0.000 1.024 18 G CA 0.073 45.208 45.100 0.059 0.000 0.755 18 G HN 1.306 nan 8.290 nan 0.000 0.507 19 G N -1.094 107.745 108.800 0.065 0.000 2.535 19 G HA2 0.880 5.059 3.960 0.366 0.000 0.303 19 G HA3 0.880 5.059 3.960 0.366 0.000 0.303 19 G C 0.221 175.161 174.900 0.067 0.000 1.237 19 G CA 0.534 45.679 45.100 0.074 0.000 0.986 19 G HN 1.377 nan 8.290 nan 0.000 0.494 20 T N -2.600 111.999 114.554 0.075 0.000 2.916 20 T HA 0.533 5.103 4.350 0.366 0.000 0.292 20 T C -0.409 174.320 174.700 0.048 0.000 1.055 20 T CA -0.745 61.393 62.100 0.064 0.000 1.009 20 T CB 2.213 71.130 68.868 0.081 0.000 1.118 20 T HN 0.574 nan 8.240 nan 0.000 0.497 21 E N 0.902 121.128 120.200 0.044 0.000 2.366 21 E HA 0.428 4.998 4.350 0.366 0.000 0.266 21 E C 0.216 176.864 176.600 0.080 0.000 1.015 21 E CA -0.654 55.774 56.400 0.047 0.000 0.906 21 E CB 0.428 30.167 29.700 0.065 0.000 0.979 21 E HN 0.856 nan 8.360 nan 0.000 0.443 22 A N 5.042 127.924 122.820 0.103 0.000 2.407 22 A HA 0.099 4.638 4.320 0.366 0.000 0.248 22 A C 0.064 177.745 177.584 0.162 0.000 1.082 22 A CA -0.544 51.584 52.037 0.151 0.000 0.785 22 A CB 0.570 19.714 19.000 0.241 0.000 1.020 22 A HN 0.704 nan 8.150 nan 0.000 0.489 23 Q N 0.490 120.297 119.800 0.012 0.000 2.392 23 Q HA 0.048 4.608 4.340 0.366 0.000 0.262 23 Q C 1.265 177.213 176.000 -0.087 0.000 1.003 23 Q CA 0.200 55.967 55.803 -0.061 0.000 0.888 23 Q CB 0.577 29.232 28.738 -0.137 0.000 1.260 23 Q HN 0.867 nan 8.270 nan 0.000 0.435 24 R N 1.058 121.440 120.500 -0.197 0.000 2.280 24 R HA -0.076 4.484 4.340 0.366 0.000 0.207 24 R C 0.427 176.747 176.300 0.033 0.000 1.043 24 R CA 1.406 57.365 56.100 -0.234 0.000 1.006 24 R CB 0.004 29.991 30.300 -0.522 0.000 0.885 24 R HN 0.475 nan 8.270 nan 0.000 0.467 25 N N -0.511 118.152 118.700 -0.062 0.000 2.234 25 N HA 0.095 5.054 4.740 0.366 0.000 0.227 25 N C 0.287 175.634 175.510 -0.271 0.000 1.151 25 N CA -0.240 52.730 53.050 -0.135 0.000 0.865 25 N CB 0.705 39.045 38.487 -0.244 0.000 1.066 25 N HN -0.008 nan 8.380 nan 0.000 0.515 26 S N -0.499 114.963 115.700 -0.396 0.000 2.406 26 S HA 0.064 4.754 4.470 0.366 0.000 0.228 26 S C -0.362 173.583 174.600 -1.091 0.000 1.020 26 S CA 0.598 58.275 58.200 -0.871 0.000 0.965 26 S CB -0.145 62.340 63.200 -1.193 0.000 0.798 26 S HN 0.608 nan 8.310 nan 0.000 0.488 27 W N 1.651 122.845 121.300 -0.177 0.000 2.104 27 W HA 0.371 5.254 4.660 0.372 0.000 0.291 27 W C -2.319 174.178 176.519 -0.036 0.000 0.936 27 W CA -1.461 55.769 57.345 -0.190 0.000 1.856 27 W CB 0.689 30.000 29.460 -0.248 0.000 2.036 27 W HN 0.057 nan 8.180 nan 0.000 0.393 28 P HA -0.092 nan 4.420 nan 0.000 0.241 28 P C 1.334 178.727 177.300 0.155 0.000 1.191 28 P CA 1.078 64.250 63.100 0.120 0.000 0.771 28 P CB 0.363 32.079 31.700 0.027 0.000 0.929 29 S N -1.912 113.907 115.700 0.197 0.000 2.575 29 S HA 0.028 4.718 4.470 0.366 0.000 0.215 29 S C 1.031 175.755 174.600 0.206 0.000 0.966 29 S CA -0.306 58.007 58.200 0.189 0.000 0.911 29 S CB -0.625 62.692 63.200 0.195 0.000 0.780 29 S HN 0.035 nan 8.310 nan 0.000 0.514 30 Q N 1.963 121.909 119.800 0.244 0.000 2.313 30 Q HA 0.485 5.044 4.340 0.366 0.000 0.266 30 Q C -0.401 175.762 176.000 0.271 0.000 0.989 30 Q CA -0.294 55.652 55.803 0.237 0.000 0.890 30 Q CB 0.382 29.239 28.738 0.199 0.000 1.200 30 Q HN 0.623 nan 8.270 nan 0.000 0.396 31 I N -0.093 120.640 120.570 0.271 0.000 2.797 31 I HA 0.659 5.048 4.170 0.366 0.000 0.307 31 I C -0.683 175.651 176.117 0.362 0.000 1.033 31 I CA -0.702 60.755 61.300 0.263 0.000 1.071 31 I CB 2.446 40.532 38.000 0.143 0.000 1.255 31 I HN 0.447 nan 8.210 nan 0.000 0.445 32 S N 4.213 120.037 115.700 0.206 0.000 2.433 32 S HA 0.643 5.332 4.470 0.366 0.000 0.310 32 S C -0.810 173.816 174.600 0.043 0.000 1.097 32 S CA -0.570 57.708 58.200 0.129 0.000 1.103 32 S CB 0.458 63.524 63.200 -0.225 0.000 0.992 32 S HN 0.704 nan 8.310 nan 0.000 0.469 33 L N 5.777 127.005 121.223 0.008 0.000 2.276 33 L HA 0.537 5.096 4.340 0.366 0.000 0.286 33 L C -0.370 176.476 176.870 -0.041 0.000 1.061 33 L CA 0.503 55.332 54.840 -0.019 0.000 0.807 33 L CB 1.064 43.111 42.059 -0.019 0.000 1.177 33 L HN 0.741 nan 8.230 nan 0.000 0.429 34 Q N 4.053 123.879 119.800 0.044 0.000 2.413 34 Q HA 0.466 5.026 4.340 0.366 0.000 0.276 34 Q C -1.524 174.681 176.000 0.341 0.000 1.099 34 Q CA -0.719 55.156 55.803 0.120 0.000 0.814 34 Q CB 2.577 31.366 28.738 0.084 0.000 1.379 34 Q HN 0.681 nan 8.270 nan 0.000 0.436 35 Y N -2.350 118.117 120.300 0.277 0.000 2.876 35 Y HA 0.444 5.202 4.550 0.347 0.000 0.318 35 Y C 1.330 177.281 175.900 0.084 0.000 1.275 35 Y CA -0.882 57.356 58.100 0.231 0.000 1.144 35 Y CB 0.254 38.759 38.460 0.075 0.000 1.376 35 Y HN 0.596 nan 8.280 nan 0.000 0.589 36 S N -0.020 115.591 115.700 -0.148 0.000 2.510 36 S HA -0.136 4.553 4.470 0.366 0.000 0.269 36 S C 0.276 174.772 174.600 -0.172 0.000 0.979 36 S CA 1.193 59.308 58.200 -0.141 0.000 0.963 36 S CB -1.382 61.770 63.200 -0.081 0.000 0.733 36 S HN 0.809 nan 8.310 nan 0.000 0.525 37 S N -1.767 113.795 115.700 -0.229 0.000 2.810 37 S HA 0.799 5.488 4.470 0.366 0.000 0.315 37 S C -1.138 173.249 174.600 -0.355 0.000 1.138 37 S CA -1.135 56.960 58.200 -0.176 0.000 0.889 37 S CB 0.573 63.724 63.200 -0.082 0.000 1.236 37 S HN 0.431 nan 8.310 nan 0.000 0.548 38 W N -0.368 120.839 121.300 -0.155 0.000 2.781 38 W HA 0.777 5.656 4.660 0.363 0.000 0.345 38 W C -0.346 176.012 176.519 -0.269 0.000 1.085 38 W CA -0.572 56.645 57.345 -0.213 0.000 1.198 38 W CB 2.124 31.492 29.460 -0.154 0.000 1.423 38 W HN 0.987 nan 8.180 nan 0.000 0.532 39 A N 1.147 123.845 122.820 -0.203 0.000 2.422 39 A HA 0.467 5.006 4.320 0.366 0.000 0.302 39 A C -1.606 175.876 177.584 -0.170 0.000 1.041 39 A CA -0.846 51.032 52.037 -0.265 0.000 0.708 39 A CB 0.666 19.368 19.000 -0.497 0.000 1.257 39 A HN 0.758 nan 8.150 nan 0.000 0.414 40 H N 1.080 120.086 119.070 -0.106 0.000 2.964 40 H HA 0.329 5.024 4.556 0.232 0.000 0.328 40 H C 1.006 176.391 175.328 0.096 0.000 1.030 40 H CA 1.914 57.939 56.048 -0.038 0.000 1.445 40 H CB 1.107 30.803 29.762 -0.111 0.000 1.449 40 H HN 0.603 nan 8.280 nan 0.000 0.581 41 T N 2.851 117.197 114.554 -0.347 0.000 2.987 41 T HA 0.178 4.748 4.350 0.366 0.000 0.248 41 T C -0.121 174.400 174.700 -0.298 0.000 0.997 41 T CA 0.773 62.802 62.100 -0.118 0.000 1.013 41 T CB -0.238 68.736 68.868 0.177 0.000 1.077 41 T HN 0.812 nan 8.240 nan 0.000 0.483 42 C N -0.987 117.985 119.300 -0.548 0.000 3.249 42 C HA 0.895 5.574 4.460 0.366 0.000 0.350 42 C C 0.556 175.512 174.990 -0.056 0.000 1.431 42 C CA -0.606 58.287 59.018 -0.207 0.000 1.209 42 C CB 0.968 28.653 27.740 -0.091 0.000 1.546 42 C HN 0.424 nan 8.230 nan 0.000 0.450 43 G N -0.791 108.089 108.800 0.134 0.000 2.705 43 G HA2 0.922 5.102 3.960 0.366 0.000 0.299 43 G HA3 0.922 5.102 3.960 0.366 0.000 0.299 43 G C -0.134 174.837 174.900 0.118 0.000 1.315 43 G CA -0.198 45.041 45.100 0.233 0.000 1.045 43 G HN 2.265 nan 8.290 nan 0.000 0.517 44 G N -2.321 106.561 108.800 0.137 0.000 2.441 44 G HA2 0.536 4.715 3.960 0.366 0.000 0.294 44 G HA3 0.536 4.715 3.960 0.366 0.000 0.294 44 G C -1.447 173.517 174.900 0.105 0.000 1.393 44 G CA -0.331 44.822 45.100 0.089 0.000 0.796 44 G HN 0.753 nan 8.290 nan 0.000 0.494 45 T N 0.459 115.066 114.554 0.088 0.000 2.881 45 T HA 0.495 5.064 4.350 0.366 0.000 0.290 45 T C -0.834 173.928 174.700 0.104 0.000 1.000 45 T CA -0.379 61.779 62.100 0.097 0.000 0.978 45 T CB 1.771 70.678 68.868 0.065 0.000 0.997 45 T HN 0.581 nan 8.240 nan 0.000 0.443 46 L N 5.217 126.509 121.223 0.114 0.000 2.361 46 L HA 0.474 5.033 4.340 0.366 0.000 0.278 46 L C 0.774 177.708 176.870 0.107 0.000 1.113 46 L CA 0.143 55.049 54.840 0.110 0.000 0.849 46 L CB 0.035 42.155 42.059 0.102 0.000 1.155 46 L HN 0.790 nan 8.230 nan 0.000 0.452 47 I N 0.632 121.271 120.570 0.116 0.000 4.323 47 I HA 0.422 4.811 4.170 0.366 0.000 0.328 47 I C 0.378 176.550 176.117 0.091 0.000 1.310 47 I CA -0.236 61.118 61.300 0.089 0.000 1.186 47 I CB 0.072 38.108 38.000 0.060 0.000 1.130 47 I HN 0.386 nan 8.210 nan 0.000 0.411 48 R N 1.067 121.655 120.500 0.147 0.000 2.817 48 R HA 0.396 4.956 4.340 0.366 0.000 0.268 48 R C 0.088 176.473 176.300 0.141 0.000 1.027 48 R CA -0.624 55.570 56.100 0.155 0.000 0.928 48 R CB 0.855 31.306 30.300 0.251 0.000 1.228 48 R HN 0.052 nan 8.270 nan 0.000 0.469 49 Q N 0.857 120.720 119.800 0.106 0.000 2.364 49 Q HA -0.121 4.439 4.340 0.366 0.000 0.209 49 Q C 0.536 176.560 176.000 0.039 0.000 0.977 49 Q CA 1.509 57.350 55.803 0.064 0.000 0.885 49 Q CB 0.122 28.886 28.738 0.044 0.000 0.941 49 Q HN 0.422 nan 8.270 nan 0.000 0.464 50 N N -1.847 116.884 118.700 0.052 0.000 2.299 50 N HA 0.041 5.001 4.740 0.366 0.000 0.246 50 N C -1.379 173.994 175.510 -0.229 0.000 1.254 50 N CA -0.164 52.829 53.050 -0.095 0.000 0.879 50 N CB 0.007 38.394 38.487 -0.166 0.000 1.214 50 N HN 0.038 nan 8.380 nan 0.000 0.510 51 W N 0.142 121.435 121.300 -0.011 0.000 3.022 51 W HA 0.641 5.515 4.660 0.356 0.000 0.335 51 W C -0.881 175.636 176.519 -0.003 0.000 1.133 51 W CA -0.741 56.595 57.345 -0.015 0.000 1.219 51 W CB 1.995 31.436 29.460 -0.031 0.000 1.409 51 W HN -0.313 nan 8.180 nan 0.000 0.507 52 V N 4.195 124.265 119.914 0.261 0.000 2.680 52 V HA 0.483 4.823 4.120 0.366 0.000 0.309 52 V C -0.322 175.872 176.094 0.168 0.000 1.052 52 V CA -1.165 61.235 62.300 0.166 0.000 0.908 52 V CB 1.877 33.759 31.823 0.098 0.000 1.001 52 V HN 0.606 nan 8.190 nan 0.000 0.431 53 M N 3.833 123.504 119.600 0.119 0.000 2.268 53 M HA 0.658 5.357 4.480 0.366 0.000 0.344 53 M C -0.432 175.901 176.300 0.054 0.000 1.106 53 M CA 0.312 55.668 55.300 0.094 0.000 1.010 53 M CB 1.635 34.281 32.600 0.077 0.000 1.649 53 M HN 0.850 nan 8.290 nan 0.000 0.443 54 T N 2.531 117.099 114.554 0.023 0.000 2.647 54 T HA 0.797 5.366 4.350 0.366 0.000 0.295 54 T C -1.518 173.116 174.700 -0.110 0.000 1.126 54 T CA -0.430 61.649 62.100 -0.034 0.000 1.040 54 T CB 1.390 70.236 68.868 -0.038 0.000 1.472 54 T HN 0.820 nan 8.240 nan 0.000 0.500 55 A N 0.561 123.260 122.820 -0.202 0.000 2.327 55 A HA 0.718 5.257 4.320 0.366 0.000 0.283 55 A C 1.549 178.865 177.584 -0.448 0.000 1.127 55 A CA 0.274 52.112 52.037 -0.333 0.000 0.810 55 A CB 0.196 18.948 19.000 -0.413 0.000 1.066 55 A HN 1.223 nan 8.150 nan 0.000 0.492 56 A N 1.198 123.654 122.820 -0.608 0.000 1.908 56 A HA -0.196 4.343 4.320 0.366 0.000 0.218 56 A C 1.835 179.016 177.584 -0.672 0.000 1.181 56 A CA 1.934 53.491 52.037 -0.800 0.000 0.627 56 A CB -1.109 17.027 19.000 -1.441 0.000 0.818 56 A HN 1.116 nan 8.150 nan 0.000 0.445 57 H N -1.537 117.156 119.070 -0.629 0.000 2.521 57 H HA -0.096 4.688 4.556 0.380 0.000 0.286 57 H C 1.853 177.151 175.328 -0.050 0.000 1.034 57 H CA 1.424 57.396 56.048 -0.126 0.000 1.278 57 H CB -0.825 28.974 29.762 0.062 0.000 1.386 57 H HN 0.439 nan 8.280 nan 0.000 0.567 58 C N 1.480 120.476 119.300 -0.507 0.000 2.432 58 C HA -0.017 4.662 4.460 0.366 0.000 0.280 58 C C 2.361 177.277 174.990 -0.123 0.000 1.353 58 C CA 0.824 59.671 59.018 -0.286 0.000 1.766 58 C CB -0.656 26.902 27.740 -0.302 0.000 1.924 58 C HN 0.669 nan 8.230 nan 0.000 0.509 59 V N -2.990 116.859 119.914 -0.107 0.000 3.006 59 V HA 0.297 4.636 4.120 0.366 0.000 0.357 59 V C 0.740 176.843 176.094 0.015 0.000 1.377 59 V CA 0.396 62.674 62.300 -0.037 0.000 1.198 59 V CB -0.535 31.269 31.823 -0.031 0.000 1.216 59 V HN 0.160 nan 8.190 nan 0.000 0.520 60 D N 1.781 122.210 120.400 0.049 0.000 2.183 60 D HA 0.018 4.878 4.640 0.366 0.000 0.203 60 D C 1.211 177.553 176.300 0.069 0.000 0.969 60 D CA 0.911 54.984 54.000 0.122 0.000 0.842 60 D CB 0.189 41.111 40.800 0.203 0.000 0.957 60 D HN 0.538 nan 8.370 nan 0.000 0.484 61 R N 1.158 121.672 120.500 0.023 0.000 2.490 61 R HA 0.189 4.749 4.340 0.366 0.000 0.278 61 R C 0.298 176.592 176.300 -0.010 0.000 1.069 61 R CA -0.261 55.834 56.100 -0.010 0.000 1.080 61 R CB 0.777 31.037 30.300 -0.067 0.000 1.030 61 R HN -0.030 nan 8.270 nan 0.000 0.491 62 E N 3.512 123.707 120.200 -0.009 0.000 2.346 62 E HA 0.065 4.634 4.350 0.366 0.000 0.317 62 E C -0.158 176.438 176.600 -0.007 0.000 1.404 62 E CA 0.131 56.532 56.400 0.002 0.000 1.534 62 E CB -0.161 29.542 29.700 0.006 0.000 1.309 62 E HN 0.330 nan 8.360 nan 0.000 0.499 63 L N 0.110 121.328 121.223 -0.008 0.000 2.365 63 L HA 0.357 4.917 4.340 0.366 0.000 0.267 63 L C 0.942 177.846 176.870 0.058 0.000 1.033 63 L CA -0.721 54.123 54.840 0.006 0.000 0.802 63 L CB 1.200 43.240 42.059 -0.031 0.000 1.267 63 L HN 0.008 nan 8.230 nan 0.000 0.457 64 T N 0.440 115.043 114.554 0.083 0.000 2.824 64 T HA 0.608 5.177 4.350 0.366 0.000 0.277 64 T C -0.333 174.522 174.700 0.258 0.000 0.975 64 T CA -0.519 61.657 62.100 0.127 0.000 0.966 64 T CB 1.103 70.016 68.868 0.076 0.000 1.054 64 T HN 0.707 nan 8.240 nan 0.000 0.533 65 R N -1.635 118.936 120.500 0.118 0.000 2.728 65 R HA 0.650 5.209 4.340 0.366 0.000 0.274 65 R C -2.342 173.903 176.300 -0.091 0.000 1.032 65 R CA -0.933 55.097 56.100 -0.117 0.000 0.866 65 R CB 0.635 30.622 30.300 -0.522 0.000 1.263 65 R HN 0.370 nan 8.270 nan 0.000 0.475 66 V N 1.681 121.541 119.914 -0.090 0.000 2.483 66 V HA 0.528 4.868 4.120 0.366 0.000 0.295 66 V C -0.579 175.462 176.094 -0.089 0.000 1.035 66 V CA -0.683 61.581 62.300 -0.060 0.000 0.896 66 V CB 1.903 33.707 31.823 -0.031 0.000 0.986 66 V HN 0.539 nan 8.190 nan 0.000 0.447 67 V N 5.519 125.378 119.914 -0.091 0.000 2.409 67 V HA 0.583 4.923 4.120 0.366 0.000 0.291 67 V C -0.185 175.846 176.094 -0.106 0.000 1.020 67 V CA -0.627 61.569 62.300 -0.174 0.000 0.848 67 V CB 1.755 33.452 31.823 -0.210 0.000 0.990 67 V HN 0.732 nan 8.190 nan 0.000 0.430 68 V N 1.387 121.222 119.914 -0.132 0.000 2.881 68 V HA 1.007 5.346 4.120 0.366 0.000 0.316 68 V C 0.910 176.975 176.094 -0.048 0.000 1.070 68 V CA 0.047 62.331 62.300 -0.027 0.000 0.976 68 V CB 1.180 33.002 31.823 -0.003 0.000 1.038 68 V HN 1.589 nan 8.190 nan 0.000 0.446 69 G N 1.198 110.034 108.800 0.060 0.000 2.160 69 G HA2 -0.235 3.944 3.960 0.366 0.000 0.251 69 G HA3 -0.235 3.944 3.960 0.366 0.000 0.251 69 G C -0.032 174.894 174.900 0.043 0.000 1.008 69 G CA 0.614 45.757 45.100 0.072 0.000 0.724 69 G HN 1.358 nan 8.290 nan 0.000 0.514 70 E N -0.892 119.379 120.200 0.119 0.000 2.313 70 E HA 0.649 5.218 4.350 0.366 0.000 0.272 70 E C 0.788 177.639 176.600 0.418 0.000 1.038 70 E CA -0.572 55.917 56.400 0.148 0.000 0.863 70 E CB 0.845 30.554 29.700 0.015 0.000 1.060 70 E HN 0.425 nan 8.360 nan 0.000 0.402 71 H N 2.356 121.576 119.070 0.250 0.000 2.089 71 H HA 0.326 5.103 4.556 0.368 0.000 0.206 71 H C -0.557 174.997 175.328 0.377 0.000 0.872 71 H CA 0.008 56.245 56.048 0.314 0.000 0.979 71 H CB 0.505 30.349 29.762 0.136 0.000 1.266 71 H HN 0.385 nan 8.280 nan 0.000 0.389 72 N N 1.258 120.078 118.700 0.198 0.000 2.446 72 N HA 0.117 5.076 4.740 0.366 0.000 0.265 72 N C 0.453 175.970 175.510 0.011 0.000 0.975 72 N CA -0.120 52.988 53.050 0.096 0.000 0.928 72 N CB 1.330 39.879 38.487 0.104 0.000 1.160 72 N HN 0.385 nan 8.380 nan 0.000 0.495 73 L N 2.355 123.525 121.223 -0.089 0.000 2.362 73 L HA -0.077 4.482 4.340 0.366 0.000 0.219 73 L C 1.633 178.453 176.870 -0.084 0.000 1.134 73 L CA 0.709 55.426 54.840 -0.204 0.000 0.807 73 L CB -0.158 41.695 42.059 -0.344 0.000 0.927 73 L HN 0.586 nan 8.230 nan 0.000 0.447 74 N N -2.115 116.566 118.700 -0.032 0.000 2.322 74 N HA 0.010 4.970 4.740 0.366 0.000 0.181 74 N C 0.450 175.964 175.510 0.007 0.000 1.088 74 N CA 0.059 53.103 53.050 -0.010 0.000 0.885 74 N CB 0.412 38.899 38.487 -0.001 0.000 1.013 74 N HN 0.215 nan 8.380 nan 0.000 0.472 75 Q N 1.126 120.936 119.800 0.017 0.000 2.348 75 Q HA 0.270 4.830 4.340 0.366 0.000 0.271 75 Q C -1.001 175.017 176.000 0.030 0.000 1.067 75 Q CA -0.707 55.112 55.803 0.026 0.000 0.839 75 Q CB 1.821 30.581 28.738 0.036 0.000 1.354 75 Q HN 0.142 nan 8.270 nan 0.000 0.447 76 N N 0.614 119.330 118.700 0.027 0.000 2.470 76 N HA 0.053 5.012 4.740 0.366 0.000 0.268 76 N C -0.130 175.387 175.510 0.011 0.000 1.136 76 N CA 0.411 53.477 53.050 0.026 0.000 0.961 76 N CB 0.450 38.951 38.487 0.024 0.000 1.067 76 N HN 0.467 nan 8.380 nan 0.000 0.468 77 N N 1.955 120.652 118.700 -0.006 0.000 2.322 77 N HA 0.190 5.149 4.740 0.366 0.000 0.181 77 N C 0.646 176.098 175.510 -0.097 0.000 1.088 77 N CA 0.425 53.451 53.050 -0.040 0.000 0.885 77 N CB 0.437 38.902 38.487 -0.037 0.000 1.013 77 N HN 0.753 nan 8.380 nan 0.000 0.472 78 G N 0.345 109.100 108.800 -0.076 0.000 2.143 78 G HA2 -0.292 3.887 3.960 0.366 0.000 0.249 78 G HA3 -0.292 3.887 3.960 0.366 0.000 0.249 78 G C 0.783 175.600 174.900 -0.138 0.000 0.981 78 G CA 1.066 46.114 45.100 -0.086 0.000 0.665 78 G HN 0.467 nan 8.290 nan 0.000 0.528 79 T N -2.859 111.581 114.554 -0.190 0.000 3.087 79 T HA 0.452 5.022 4.350 0.366 0.000 0.283 79 T C 0.315 174.909 174.700 -0.176 0.000 0.956 79 T CA 0.520 62.471 62.100 -0.248 0.000 0.894 79 T CB 0.843 69.375 68.868 -0.561 0.000 1.160 79 T HN 0.298 nan 8.240 nan 0.000 0.532 80 E N 2.146 122.226 120.200 -0.199 0.000 2.338 80 E HA 0.473 5.042 4.350 0.366 0.000 0.272 80 E C -0.350 176.005 176.600 -0.409 0.000 1.029 80 E CA -0.043 56.143 56.400 -0.357 0.000 0.872 80 E CB 0.704 30.076 29.700 -0.546 0.000 1.015 80 E HN 0.474 nan 8.360 nan 0.000 0.417 81 Q N 1.808 121.351 119.800 -0.428 0.000 2.337 81 Q HA 0.439 4.998 4.340 0.366 0.000 0.266 81 Q C -1.190 174.523 176.000 -0.477 0.000 1.023 81 Q CA -0.742 54.863 55.803 -0.330 0.000 0.829 81 Q CB 1.616 30.271 28.738 -0.138 0.000 1.306 81 Q HN 0.514 nan 8.270 nan 0.000 0.449 82 Y N 0.442 120.679 120.300 -0.106 0.000 2.364 82 Y HA 0.606 5.373 4.550 0.362 0.000 0.340 82 Y C -0.426 175.386 175.900 -0.147 0.000 0.975 82 Y CA -0.952 57.048 58.100 -0.166 0.000 1.089 82 Y CB 1.921 40.248 38.460 -0.222 0.000 1.192 82 Y HN 0.350 nan 8.280 nan 0.000 0.454 83 V N 2.954 122.853 119.914 -0.026 0.000 2.733 83 V HA 0.787 5.127 4.120 0.366 0.000 0.306 83 V C -0.053 176.000 176.094 -0.068 0.000 1.084 83 V CA -0.536 61.737 62.300 -0.046 0.000 0.905 83 V CB 1.658 33.451 31.823 -0.050 0.000 1.010 83 V HN 0.903 nan 8.190 nan 0.000 0.424 84 G N 4.329 113.097 108.800 -0.053 0.000 2.594 84 G HA2 0.451 4.631 3.960 0.366 0.000 0.243 84 G HA3 0.451 4.631 3.960 0.366 0.000 0.243 84 G C -0.498 174.378 174.900 -0.040 0.000 1.229 84 G CA -0.268 44.812 45.100 -0.034 0.000 0.843 84 G HN 0.928 nan 8.290 nan 0.000 0.578 85 V N 1.474 121.378 119.914 -0.017 0.000 2.383 85 V HA 0.162 4.501 4.120 0.366 0.000 0.275 85 V C 1.132 177.203 176.094 -0.039 0.000 1.036 85 V CA -0.155 62.123 62.300 -0.036 0.000 0.889 85 V CB 1.175 32.995 31.823 -0.005 0.000 0.985 85 V HN 1.009 nan 8.190 nan 0.000 0.459 86 Q N 4.099 123.847 119.800 -0.085 0.000 2.204 86 Q HA 0.129 4.688 4.340 0.366 0.000 0.198 86 Q C 0.796 176.753 176.000 -0.073 0.000 0.946 86 Q CA 0.985 56.738 55.803 -0.082 0.000 0.859 86 Q CB 0.478 29.141 28.738 -0.126 0.000 0.946 86 Q HN 0.677 nan 8.270 nan 0.000 0.474 87 K N 0.066 120.407 120.400 -0.099 0.000 2.523 87 K HA 0.441 4.980 4.320 0.366 0.000 0.257 87 K C -1.758 174.831 176.600 -0.019 0.000 0.932 87 K CA -0.511 55.744 56.287 -0.054 0.000 0.812 87 K CB 1.574 34.033 32.500 -0.069 0.000 1.326 87 K HN 0.044 nan 8.250 nan 0.000 0.433 88 I N 3.903 124.495 120.570 0.037 0.000 2.410 88 I HA 0.283 4.673 4.170 0.366 0.000 0.286 88 I C -0.876 175.311 176.117 0.116 0.000 1.009 88 I CA -1.162 60.183 61.300 0.074 0.000 1.111 88 I CB 1.999 40.033 38.000 0.057 0.000 1.262 88 I HN 0.222 nan 8.210 nan 0.000 0.443 89 V N 7.363 127.381 119.914 0.173 0.000 2.313 89 V HA 0.318 4.657 4.120 0.366 0.000 0.278 89 V C 0.183 176.435 176.094 0.263 0.000 1.017 89 V CA -0.642 61.776 62.300 0.198 0.000 0.823 89 V CB 1.510 33.441 31.823 0.180 0.000 1.010 89 V HN 0.392 nan 8.190 nan 0.000 0.443 90 V N 3.876 123.918 119.914 0.214 0.000 2.644 90 V HA 0.285 4.625 4.120 0.366 0.000 0.295 90 V C 0.604 176.822 176.094 0.207 0.000 1.053 90 V CA -0.735 61.672 62.300 0.179 0.000 0.987 90 V CB 1.377 33.272 31.823 0.120 0.000 1.006 90 V HN 0.819 nan 8.190 nan 0.000 0.472 91 H N 7.164 126.191 119.070 -0.072 0.000 3.125 91 H HA 0.022 4.796 4.556 0.363 0.000 0.310 91 H C -1.616 173.643 175.328 -0.115 0.000 0.980 91 H CA -1.015 54.809 56.048 -0.373 0.000 1.422 91 H CB 1.620 30.965 29.762 -0.695 0.000 1.432 91 H HN 0.376 nan 8.280 nan 0.000 0.577 92 P HA -0.127 nan 4.420 nan 0.000 0.225 92 P C 0.319 177.740 177.300 0.202 0.000 1.148 92 P CA 1.096 64.153 63.100 -0.072 0.000 0.779 92 P CB 0.051 31.657 31.700 -0.158 0.000 0.780 93 Y N -2.728 117.644 120.300 0.119 0.000 2.457 93 Y HA 0.153 4.923 4.550 0.367 0.000 0.263 93 Y C 1.236 177.093 175.900 -0.070 0.000 1.164 93 Y CA -1.888 56.079 58.100 -0.221 0.000 1.274 93 Y CB -1.224 36.658 38.460 -0.964 0.000 1.097 93 Y HN 0.068 nan 8.280 nan 0.000 0.523 94 W N 3.297 124.680 121.300 0.139 0.000 2.264 94 W HA 0.117 5.007 4.660 0.384 0.000 0.331 94 W C -0.575 176.014 176.519 0.115 0.000 1.364 94 W CA 0.328 57.766 57.345 0.155 0.000 1.253 94 W CB 0.619 30.146 29.460 0.110 0.000 1.215 94 W HN 0.060 nan 8.180 nan 0.000 0.561 95 N N 3.868 122.068 118.700 -0.833 0.000 2.461 95 N HA 0.038 4.997 4.740 0.366 0.000 0.284 95 N C 0.711 175.446 175.510 -1.291 0.000 1.049 95 N CA -0.055 52.516 53.050 -0.800 0.000 0.889 95 N CB 1.677 39.941 38.487 -0.372 0.000 1.365 95 N HN 0.484 nan 8.380 nan 0.000 0.499 96 T N 1.397 115.383 114.554 -0.948 0.000 2.737 96 T HA -0.153 4.416 4.350 0.366 0.000 0.269 96 T C 0.532 175.018 174.700 -0.357 0.000 1.040 96 T CA 1.652 63.448 62.100 -0.507 0.000 1.142 96 T CB -0.201 68.589 68.868 -0.130 0.000 0.861 96 T HN 0.475 nan 8.240 nan 0.000 0.456 97 D N 1.242 121.457 120.400 -0.308 0.000 2.392 97 D HA 0.153 5.013 4.640 0.366 0.000 0.228 97 D C 0.502 176.672 176.300 -0.218 0.000 1.003 97 D CA 0.528 54.405 54.000 -0.205 0.000 0.917 97 D CB -0.007 40.700 40.800 -0.155 0.000 0.890 97 D HN 0.501 nan 8.370 nan 0.000 0.532 98 D N -2.823 117.387 120.400 -0.316 0.000 2.970 98 D HA 0.488 5.347 4.640 0.366 0.000 0.344 98 D C -0.063 176.069 176.300 -0.281 0.000 1.365 98 D CA 0.259 54.100 54.000 -0.264 0.000 0.910 98 D CB 0.770 41.443 40.800 -0.211 0.000 1.445 98 D HN -0.172 nan 8.370 nan 0.000 0.532 99 A N -1.141 121.643 122.820 -0.060 0.000 3.645 99 A HA 0.264 4.803 4.320 0.366 0.000 0.235 99 A C 1.429 178.929 177.584 -0.140 0.000 0.973 99 A CA 1.562 53.578 52.037 -0.034 0.000 1.703 99 A CB -2.169 16.852 19.000 0.034 0.000 0.886 99 A HN 2.034 nan 8.150 nan 0.000 0.780 100 G N -2.531 106.235 108.800 -0.057 0.000 2.512 100 G HA2 0.222 4.401 3.960 0.366 0.000 0.210 100 G HA3 0.222 4.401 3.960 0.366 0.000 0.210 100 G C 0.359 175.263 174.900 0.005 0.000 1.295 100 G CA 0.645 45.651 45.100 -0.157 0.000 0.934 100 G HN 1.928 nan 8.290 nan 0.000 0.554 101 Y N -1.456 118.907 120.300 0.105 0.000 4.177 101 Y HA -0.150 4.618 4.550 0.363 0.000 0.227 101 Y C 0.825 176.678 175.900 -0.078 0.000 1.154 101 Y CA 0.871 58.903 58.100 -0.113 0.000 1.887 101 Y CB -1.965 36.494 38.460 -0.002 0.000 1.594 101 Y HN 0.755 nan 8.280 nan 0.000 0.668 102 D N 1.624 122.012 120.400 -0.021 0.000 2.551 102 D HA 0.491 5.350 4.640 0.366 0.000 0.223 102 D C -0.058 176.006 176.300 -0.394 0.000 1.144 102 D CA 0.370 54.191 54.000 -0.299 0.000 1.025 102 D CB -0.331 40.410 40.800 -0.099 0.000 1.085 102 D HN 0.470 nan 8.370 nan 0.000 0.506 103 I N 0.858 121.155 120.570 -0.454 0.000 2.787 103 I HA 0.610 5.000 4.170 0.366 0.000 0.294 103 I C -1.966 174.028 176.117 -0.206 0.000 1.365 103 I CA -0.533 60.555 61.300 -0.353 0.000 1.029 103 I CB 1.674 39.365 38.000 -0.516 0.000 1.313 103 I HN 0.236 nan 8.210 nan 0.000 0.431 104 A N 7.276 130.082 122.820 -0.022 0.000 2.549 104 A HA 0.829 5.369 4.320 0.366 0.000 0.297 104 A C -2.103 175.604 177.584 0.205 0.000 1.061 104 A CA -0.530 51.586 52.037 0.132 0.000 0.690 104 A CB 1.802 20.799 19.000 -0.004 0.000 1.287 104 A HN 0.609 nan 8.150 nan 0.000 0.402 105 L N 1.527 122.909 121.223 0.264 0.000 2.346 105 L HA 0.628 5.187 4.340 0.366 0.000 0.274 105 L C -0.991 176.061 176.870 0.303 0.000 1.007 105 L CA -0.575 54.418 54.840 0.255 0.000 0.818 105 L CB 1.765 43.902 42.059 0.129 0.000 1.284 105 L HN 0.605 nan 8.230 nan 0.000 0.424 106 L N 3.133 124.525 121.223 0.282 0.000 2.333 106 L HA 0.566 5.125 4.340 0.366 0.000 0.280 106 L C -0.210 176.615 176.870 -0.075 0.000 1.004 106 L CA -0.550 54.355 54.840 0.109 0.000 0.820 106 L CB 1.909 43.996 42.059 0.046 0.000 1.247 106 L HN 0.573 nan 8.230 nan 0.000 0.416 107 R N 3.345 123.576 120.500 -0.449 0.000 2.308 107 R HA 0.590 5.150 4.340 0.366 0.000 0.305 107 R C -0.914 175.095 176.300 -0.485 0.000 1.053 107 R CA -0.474 55.042 56.100 -0.974 0.000 0.957 107 R CB 0.809 30.308 30.300 -1.335 0.000 1.022 107 R HN 0.593 nan 8.270 nan 0.000 0.461 108 L N 3.428 124.400 121.223 -0.419 0.000 2.379 108 L HA 0.352 4.912 4.340 0.366 0.000 0.269 108 L C 1.346 178.098 176.870 -0.197 0.000 1.084 108 L CA -0.495 54.211 54.840 -0.223 0.000 0.802 108 L CB 1.564 43.530 42.059 -0.154 0.000 1.175 108 L HN 0.822 nan 8.230 nan 0.000 0.448 109 A N 1.751 124.496 122.820 -0.125 0.000 2.015 109 A HA -0.040 4.500 4.320 0.366 0.000 0.219 109 A C 0.652 178.187 177.584 -0.083 0.000 1.163 109 A CA 1.197 53.177 52.037 -0.095 0.000 0.646 109 A CB -0.086 18.879 19.000 -0.058 0.000 0.806 109 A HN 0.786 nan 8.150 nan 0.000 0.448 110 Q N -1.362 118.391 119.800 -0.078 0.000 2.416 110 Q HA 0.544 5.103 4.340 0.366 0.000 0.281 110 Q C -0.949 175.015 176.000 -0.060 0.000 1.067 110 Q CA -0.356 55.413 55.803 -0.057 0.000 0.809 110 Q CB 2.115 30.831 28.738 -0.037 0.000 1.418 110 Q HN 0.162 nan 8.270 nan 0.000 0.411 111 S N 0.623 116.297 115.700 -0.042 0.000 2.545 111 S HA 0.456 5.145 4.470 0.366 0.000 0.275 111 S C -0.020 174.570 174.600 -0.016 0.000 1.299 111 S CA -0.806 57.377 58.200 -0.028 0.000 1.048 111 S CB 0.538 63.731 63.200 -0.012 0.000 0.938 111 S HN 0.459 nan 8.310 nan 0.000 0.496 112 V N 1.592 121.500 119.914 -0.009 0.000 2.904 112 V HA 0.599 4.938 4.120 0.366 0.000 0.305 112 V C 0.207 176.304 176.094 0.005 0.000 1.067 112 V CA -0.612 61.685 62.300 -0.006 0.000 1.044 112 V CB 0.875 32.695 31.823 -0.005 0.000 1.050 112 V HN 0.717 nan 8.190 nan 0.000 0.475 113 T N 4.746 119.303 114.554 0.006 0.000 2.799 113 T HA 0.573 5.143 4.350 0.366 0.000 0.286 113 T C -0.068 174.644 174.700 0.021 0.000 0.973 113 T CA -0.300 61.808 62.100 0.012 0.000 1.035 113 T CB 0.812 69.687 68.868 0.011 0.000 0.932 113 T HN 0.606 nan 8.240 nan 0.000 0.469 114 L N 4.450 125.685 121.223 0.020 0.000 2.371 114 L HA 0.515 5.075 4.340 0.366 0.000 0.272 114 L C 0.529 177.409 176.870 0.015 0.000 1.124 114 L CA -0.529 54.323 54.840 0.021 0.000 0.816 114 L CB 0.349 42.419 42.059 0.017 0.000 1.129 114 L HN 0.817 nan 8.230 nan 0.000 0.448 115 N N -1.150 117.557 118.700 0.010 0.000 3.449 115 N HA 0.070 5.029 4.740 0.366 0.000 0.312 115 N C 0.135 175.591 175.510 -0.090 0.000 1.557 115 N CA -0.198 52.843 53.050 -0.014 0.000 0.864 115 N CB 0.423 38.935 38.487 0.042 0.000 1.799 115 N HN 0.310 nan 8.380 nan 0.000 0.554 116 S N -1.944 113.619 115.700 -0.228 0.000 2.515 116 S HA -0.041 4.648 4.470 0.366 0.000 0.231 116 S C 0.392 174.667 174.600 -0.542 0.000 0.987 116 S CA 0.590 58.544 58.200 -0.410 0.000 0.936 116 S CB -0.775 62.106 63.200 -0.532 0.000 0.766 116 S HN 0.536 nan 8.310 nan 0.000 0.528 117 Y N 0.704 120.991 120.300 -0.021 0.000 2.458 117 Y HA 0.509 5.276 4.550 0.361 0.000 0.254 117 Y C 0.301 176.211 175.900 0.017 0.000 1.120 117 Y CA -0.533 57.563 58.100 -0.007 0.000 1.282 117 Y CB 0.565 39.021 38.460 -0.007 0.000 1.109 117 Y HN 0.122 nan 8.280 nan 0.000 0.526 118 V N 1.938 121.914 119.914 0.102 0.000 2.462 118 V HA 0.411 4.751 4.120 0.366 0.000 0.288 118 V C -0.785 175.340 176.094 0.051 0.000 1.020 118 V CA -0.762 61.590 62.300 0.087 0.000 0.857 118 V CB 1.388 33.258 31.823 0.078 0.000 1.013 118 V HN -0.017 nan 8.190 nan 0.000 0.431 119 Q N 3.273 123.110 119.800 0.061 0.000 2.416 119 Q HA 0.613 5.172 4.340 0.366 0.000 0.281 119 Q C -0.969 175.075 176.000 0.073 0.000 1.067 119 Q CA -0.752 55.082 55.803 0.051 0.000 0.809 119 Q CB 3.335 32.093 28.738 0.034 0.000 1.418 119 Q HN 0.603 nan 8.270 nan 0.000 0.411 120 L N 0.760 122.023 121.223 0.066 0.000 2.426 120 L HA 0.396 4.956 4.340 0.366 0.000 0.271 120 L C 1.067 177.992 176.870 0.092 0.000 1.169 120 L CA -0.378 54.508 54.840 0.077 0.000 0.836 120 L CB 0.336 42.433 42.059 0.062 0.000 1.112 120 L HN 0.661 nan 8.230 nan 0.000 0.465 121 G N 2.065 110.927 108.800 0.104 0.000 2.442 121 G HA2 0.378 4.557 3.960 0.366 0.000 0.249 121 G HA3 0.378 4.557 3.960 0.366 0.000 0.249 121 G C -0.385 174.570 174.900 0.093 0.000 1.263 121 G CA -0.419 44.755 45.100 0.123 0.000 0.846 121 G HN 0.335 nan 8.290 nan 0.000 0.555 122 V N 3.442 123.421 119.914 0.109 0.000 2.406 122 V HA 0.267 4.607 4.120 0.366 0.000 0.272 122 V C 0.523 176.644 176.094 0.045 0.000 1.043 122 V CA -0.337 62.009 62.300 0.078 0.000 0.915 122 V CB 0.880 32.764 31.823 0.103 0.000 0.988 122 V HN 0.474 nan 8.190 nan 0.000 0.466 123 L N 7.225 128.451 121.223 0.004 0.000 2.360 123 L HA 0.539 5.099 4.340 0.366 0.000 0.271 123 L C -2.155 174.660 176.870 -0.091 0.000 1.057 123 L CA -1.842 52.969 54.840 -0.048 0.000 0.803 123 L CB 1.774 43.815 42.059 -0.030 0.000 1.207 123 L HN 0.420 nan 8.230 nan 0.000 0.445 124 P HA 0.205 nan 4.420 nan 0.000 0.276 124 P C -0.868 176.374 177.300 -0.096 0.000 1.252 124 P CA -0.630 62.341 63.100 -0.215 0.000 0.802 124 P CB 0.477 31.886 31.700 -0.484 0.000 1.035 125 R N 0.419 120.890 120.500 -0.048 0.000 2.623 125 R HA 0.352 4.911 4.340 0.366 0.000 0.271 125 R C 0.360 176.646 176.300 -0.023 0.000 1.043 125 R CA -0.248 55.838 56.100 -0.023 0.000 1.083 125 R CB 0.072 30.369 30.300 -0.005 0.000 0.974 125 R HN 0.555 nan 8.270 nan 0.000 0.436 126 A N 1.390 124.200 122.820 -0.015 0.000 2.565 126 A HA 0.314 4.853 4.320 0.366 0.000 0.237 126 A C 1.374 178.949 177.584 -0.014 0.000 1.053 126 A CA 0.871 52.900 52.037 -0.014 0.000 0.755 126 A CB -0.284 18.711 19.000 -0.009 0.000 0.980 126 A HN 0.948 nan 8.150 nan 0.000 0.506 127 G N 1.790 110.578 108.800 -0.020 0.000 2.225 127 G HA2 -0.226 3.954 3.960 0.366 0.000 0.254 127 G HA3 -0.226 3.954 3.960 0.366 0.000 0.254 127 G C 0.531 175.428 174.900 -0.004 0.000 0.988 127 G CA 0.497 45.584 45.100 -0.020 0.000 0.625 127 G HN 1.269 nan 8.290 nan 0.000 0.527 128 T N 2.622 117.183 114.554 0.013 0.000 2.902 128 T HA 0.474 5.043 4.350 0.366 0.000 0.301 128 T C 0.369 175.110 174.700 0.068 0.000 1.012 128 T CA 0.463 62.593 62.100 0.049 0.000 1.151 128 T CB 0.960 69.882 68.868 0.091 0.000 0.946 128 T HN 0.274 nan 8.240 nan 0.000 0.542 129 I N 4.254 124.853 120.570 0.047 0.000 2.436 129 I HA 0.354 4.743 4.170 0.366 0.000 0.289 129 I C 0.079 176.202 176.117 0.010 0.000 1.010 129 I CA -0.759 60.560 61.300 0.031 0.000 1.098 129 I CB 1.535 39.537 38.000 0.003 0.000 1.266 129 I HN 0.484 nan 8.210 nan 0.000 0.434 130 L N 4.569 125.779 121.223 -0.022 0.000 2.350 130 L HA 0.541 5.100 4.340 0.366 0.000 0.275 130 L C 0.954 177.790 176.870 -0.056 0.000 1.099 130 L CA -0.510 54.283 54.840 -0.079 0.000 0.808 130 L CB 1.166 43.107 42.059 -0.198 0.000 1.149 130 L HN 0.698 nan 8.230 nan 0.000 0.442 131 A N 2.428 125.216 122.820 -0.052 0.000 2.406 131 A HA 0.073 4.613 4.320 0.366 0.000 0.243 131 A C 0.144 177.702 177.584 -0.044 0.000 1.082 131 A CA -0.272 51.743 52.037 -0.037 0.000 0.786 131 A CB -0.044 18.938 19.000 -0.030 0.000 1.029 131 A HN 0.805 nan 8.150 nan 0.000 0.495 132 N N 0.440 119.121 118.700 -0.032 0.000 2.407 132 N HA -0.016 4.944 4.740 0.366 0.000 0.250 132 N C 0.424 175.911 175.510 -0.038 0.000 1.236 132 N CA 1.360 54.388 53.050 -0.036 0.000 0.879 132 N CB -0.054 38.415 38.487 -0.031 0.000 1.088 132 N HN 0.721 nan 8.380 nan 0.000 0.450 133 N N 0.041 118.713 118.700 -0.046 0.000 2.776 133 N HA -0.203 4.756 4.740 0.366 0.000 0.250 133 N C -1.355 174.119 175.510 -0.059 0.000 1.112 133 N CA 0.955 53.980 53.050 -0.042 0.000 0.733 133 N CB -1.239 37.240 38.487 -0.014 0.000 1.097 133 N HN 0.447 nan 8.380 nan 0.000 0.558 134 S N 1.048 116.693 115.700 -0.091 0.000 2.565 134 S HA 0.337 5.026 4.470 0.366 0.000 0.276 134 S C -2.258 172.246 174.600 -0.159 0.000 1.326 134 S CA -0.712 57.422 58.200 -0.108 0.000 1.045 134 S CB 1.193 64.311 63.200 -0.137 0.000 0.918 134 S HN 0.145 nan 8.310 nan 0.000 0.505 135 P HA 0.358 nan 4.420 nan 0.000 0.282 135 P C -1.014 176.171 177.300 -0.191 0.000 1.274 135 P CA -0.241 62.760 63.100 -0.165 0.000 0.770 135 P CB 0.090 31.851 31.700 0.102 0.000 0.867 136 c N 3.703 122.044 118.600 -0.432 0.000 3.086 136 c HA 0.537 5.327 4.570 0.366 0.000 0.311 136 c C -0.845 172.994 174.090 -0.418 0.000 1.260 136 c CA -0.461 55.714 56.329 -0.257 0.000 1.426 136 c CB 1.388 43.732 42.510 -0.277 0.000 1.826 136 c HN 0.500 nan 8.230 nan 0.000 0.474 137 Y N 1.070 121.344 120.300 -0.044 0.000 2.409 137 Y HA 0.668 5.436 4.550 0.362 0.000 0.343 137 Y C 0.151 175.945 175.900 -0.176 0.000 0.973 137 Y CA -0.557 57.489 58.100 -0.091 0.000 1.064 137 Y CB 1.277 39.659 38.460 -0.130 0.000 1.207 137 Y HN 0.635 nan 8.280 nan 0.000 0.452 138 I N 3.466 124.042 120.570 0.010 0.000 2.428 138 I HA 0.523 4.912 4.170 0.366 0.000 0.296 138 I C -0.533 175.529 176.117 -0.092 0.000 0.985 138 I CA -0.211 61.078 61.300 -0.019 0.000 1.260 138 I CB 1.016 39.081 38.000 0.108 0.000 1.389 138 I HN 0.787 nan 8.210 nan 0.000 0.484 139 T N 2.778 117.232 114.554 -0.166 0.000 2.893 139 T HA 0.921 5.491 4.350 0.366 0.000 0.293 139 T C -0.389 174.191 174.700 -0.200 0.000 1.027 139 T CA -0.504 61.430 62.100 -0.278 0.000 0.988 139 T CB 1.878 70.431 68.868 -0.525 0.000 1.043 139 T HN 1.044 nan 8.240 nan 0.000 0.461 140 G N 0.282 108.908 108.800 -0.291 0.000 2.315 140 G HA2 0.361 4.540 3.960 0.366 0.000 0.294 140 G HA3 0.361 4.540 3.960 0.366 0.000 0.294 140 G C -1.297 173.390 174.900 -0.355 0.000 1.300 140 G CA -0.854 44.082 45.100 -0.272 0.000 0.843 140 G HN 0.662 nan 8.290 nan 0.000 0.527 141 W N 1.334 122.595 121.300 -0.066 0.000 3.067 141 W HA 0.413 5.171 4.660 0.164 0.000 0.417 141 W C 1.040 177.508 176.519 -0.084 0.000 1.029 141 W CA -0.152 57.089 57.345 -0.173 0.000 1.992 141 W CB 0.751 29.918 29.460 -0.489 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 0.869 109.783 108.800 0.190 0.000 2.611 142 G HA2 0.354 4.533 3.960 0.366 0.000 0.273 142 G HA3 0.354 4.533 3.960 0.366 0.000 0.273 142 G C 0.064 175.042 174.900 0.130 0.000 1.305 142 G CA -0.725 44.489 45.100 0.191 0.000 1.010 142 G HN -0.048 nan 8.290 nan 0.000 0.509 143 L N -0.167 121.128 121.223 0.121 0.000 2.514 143 L HA 0.080 4.639 4.340 0.366 0.000 0.280 143 L C 2.017 178.932 176.870 0.075 0.000 1.223 143 L CA 0.335 55.232 54.840 0.094 0.000 0.864 143 L CB 0.661 42.773 42.059 0.087 0.000 1.118 143 L HN 0.776 nan 8.230 nan 0.000 0.494 144 T N -0.917 113.675 114.554 0.063 0.000 3.081 144 T HA 0.196 4.765 4.350 0.366 0.000 0.250 144 T C 0.810 175.539 174.700 0.048 0.000 1.100 144 T CA 0.073 62.204 62.100 0.052 0.000 1.038 144 T CB 0.256 69.151 68.868 0.046 0.000 0.962 144 T HN 0.610 nan 8.240 nan 0.000 0.516 148 N N 0.453 119.181 118.700 0.045 0.000 2.714 148 N HA -0.164 4.796 4.740 0.366 0.000 0.250 148 N C 0.633 176.169 175.510 0.044 0.000 1.117 148 N CA 1.477 54.553 53.050 0.044 0.000 0.719 148 N CB -0.739 37.769 38.487 0.035 0.000 1.081 148 N HN 0.926 nan 8.380 nan 0.000 0.557 149 G N -0.129 108.701 108.800 0.049 0.000 2.714 149 G HA2 0.470 4.650 3.960 0.366 0.000 0.197 149 G HA3 0.470 4.650 3.960 0.366 0.000 0.197 149 G C 0.078 175.012 174.900 0.056 0.000 1.449 149 G CA -0.038 45.092 45.100 0.049 0.000 1.065 149 G HN 0.335 nan 8.290 nan 0.000 0.575 150 Q N -1.046 118.788 119.800 0.057 0.000 2.387 150 Q HA 0.618 5.177 4.340 0.366 0.000 0.273 150 Q C -0.775 175.269 176.000 0.074 0.000 1.089 150 Q CA -0.896 54.945 55.803 0.063 0.000 0.824 150 Q CB 1.935 30.705 28.738 0.052 0.000 1.367 150 Q HN 0.356 nan 8.270 nan 0.000 0.443 151 L N 1.512 122.786 121.223 0.086 0.000 2.483 151 L HA 0.269 4.829 4.340 0.366 0.000 0.275 151 L C 0.538 177.457 176.870 0.083 0.000 1.220 151 L CA -0.196 54.704 54.840 0.099 0.000 0.833 151 L CB 0.321 42.441 42.059 0.102 0.000 1.102 151 L HN 0.878 nan 8.230 nan 0.000 0.490 152 A N 2.364 125.244 122.820 0.100 0.000 2.425 152 A HA 0.137 4.677 4.320 0.366 0.000 0.242 152 A C 0.763 178.422 177.584 0.125 0.000 1.077 152 A CA -0.064 52.032 52.037 0.097 0.000 0.781 152 A CB 0.482 19.531 19.000 0.082 0.000 1.020 152 A HN 0.907 nan 8.150 nan 0.000 0.494 153 Q N -0.403 119.454 119.800 0.095 0.000 2.259 153 Q HA 0.030 4.590 4.340 0.366 0.000 0.201 153 Q C 0.462 176.548 176.000 0.144 0.000 0.938 153 Q CA 1.279 57.134 55.803 0.087 0.000 0.872 153 Q CB 0.042 28.808 28.738 0.046 0.000 0.971 153 Q HN 0.934 nan 8.270 nan 0.000 0.494 154 T N -1.143 113.456 114.554 0.074 0.000 2.895 154 T HA 0.451 5.020 4.350 0.366 0.000 0.283 154 T C -0.202 174.375 174.700 -0.205 0.000 1.014 154 T CA -0.926 61.126 62.100 -0.079 0.000 1.037 154 T CB 1.558 70.319 68.868 -0.179 0.000 1.006 154 T HN 0.001 nan 8.240 nan 0.000 0.468 155 L N 2.521 123.444 121.223 -0.500 0.000 2.525 155 L HA 0.203 4.762 4.340 0.366 0.000 0.278 155 L C 0.009 176.633 176.870 -0.409 0.000 1.218 155 L CA 0.850 55.181 54.840 -0.849 0.000 0.878 155 L CB -0.043 41.578 42.059 -0.730 0.000 1.127 155 L HN 0.640 nan 8.230 nan 0.000 0.492 156 Q N 4.434 124.013 119.800 -0.369 0.000 2.351 156 Q HA 0.456 5.016 4.340 0.366 0.000 0.273 156 Q C -1.144 174.777 176.000 -0.133 0.000 1.077 156 Q CA -0.613 55.095 55.803 -0.158 0.000 0.843 156 Q CB 2.079 30.759 28.738 -0.097 0.000 1.367 156 Q HN 0.756 nan 8.270 nan 0.000 0.449 157 Q N -0.726 119.062 119.800 -0.020 0.000 2.397 157 Q HA 0.889 5.449 4.340 0.366 0.000 0.275 157 Q C -1.667 174.424 176.000 0.152 0.000 1.090 157 Q CA -1.111 54.707 55.803 0.024 0.000 0.809 157 Q CB 2.310 31.083 28.738 0.058 0.000 1.362 157 Q HN 0.540 nan 8.270 nan 0.000 0.431 158 A N 1.775 124.724 122.820 0.214 0.000 2.449 158 A HA 0.497 5.037 4.320 0.366 0.000 0.302 158 A C -2.120 175.608 177.584 0.240 0.000 1.048 158 A CA -0.663 51.514 52.037 0.233 0.000 0.708 158 A CB 1.318 20.396 19.000 0.129 0.000 1.274 158 A HN 0.732 nan 8.150 nan 0.000 0.410 159 Y N 2.559 122.860 120.300 0.002 0.000 2.436 159 Y HA 0.574 5.343 4.550 0.365 0.000 0.343 159 Y C -0.754 175.055 175.900 -0.152 0.000 1.008 159 Y CA -0.119 57.797 58.100 -0.306 0.000 1.241 159 Y CB 0.409 38.713 38.460 -0.260 0.000 1.153 159 Y HN 0.498 nan 8.280 nan 0.000 0.521 160 L N 9.922 130.813 121.223 -0.554 0.000 2.415 160 L HA 0.391 4.951 4.340 0.366 0.000 0.268 160 L C -2.518 174.081 176.870 -0.451 0.000 0.984 160 L CA -2.220 52.425 54.840 -0.325 0.000 0.853 160 L CB 1.789 43.770 42.059 -0.130 0.000 1.215 160 L HN 0.542 nan 8.230 nan 0.000 0.419 161 P HA 0.085 nan 4.420 nan 0.000 0.271 161 P C 0.016 177.218 177.300 -0.164 0.000 1.216 161 P CA -0.179 62.748 63.100 -0.290 0.000 0.776 161 P CB 0.568 32.187 31.700 -0.136 0.000 0.881 162 T N -0.454 114.005 114.554 -0.157 0.000 2.900 162 T HA 0.269 4.839 4.350 0.366 0.000 0.307 162 T C 0.037 174.706 174.700 -0.053 0.000 1.065 162 T CA -0.448 61.592 62.100 -0.100 0.000 1.105 162 T CB 0.062 68.861 68.868 -0.114 0.000 0.979 162 T HN 0.109 nan 8.240 nan 0.000 0.544 163 V N 4.011 123.910 119.914 -0.024 0.000 2.350 163 V HA 0.313 4.652 4.120 0.366 0.000 0.285 163 V C 0.069 176.139 176.094 -0.039 0.000 1.014 163 V CA -1.101 61.178 62.300 -0.036 0.000 0.831 163 V CB 0.945 32.760 31.823 -0.013 0.000 1.000 163 V HN 1.144 nan 8.190 nan 0.000 0.433 164 D N 2.844 123.214 120.400 -0.050 0.000 2.361 164 D HA -0.058 4.801 4.640 0.366 0.000 0.239 164 D C 1.043 177.344 176.300 0.002 0.000 1.200 164 D CA -0.208 53.787 54.000 -0.008 0.000 0.915 164 D CB 0.674 41.472 40.800 -0.002 0.000 1.170 164 D HN 0.481 nan 8.370 nan 0.000 0.444 165 Y N 1.267 121.538 120.300 -0.048 0.000 2.193 165 Y HA -0.235 4.534 4.550 0.364 0.000 0.285 165 Y C 2.403 178.277 175.900 -0.043 0.000 1.166 165 Y CA 2.594 60.673 58.100 -0.035 0.000 1.181 165 Y CB -0.559 37.888 38.460 -0.022 0.000 0.976 165 Y HN 0.506 nan 8.280 nan 0.000 0.520 166 A N 0.196 122.982 122.820 -0.056 0.000 1.940 166 A HA -0.172 4.367 4.320 0.366 0.000 0.219 166 A C 2.274 179.724 177.584 -0.224 0.000 1.176 166 A CA 2.081 54.032 52.037 -0.143 0.000 0.631 166 A CB -0.992 17.986 19.000 -0.036 0.000 0.814 166 A HN 0.598 nan 8.150 nan 0.000 0.446 167 I N -0.182 120.242 120.570 -0.243 0.000 2.339 167 I HA -0.218 4.172 4.170 0.366 0.000 0.245 167 I C 2.664 178.455 176.117 -0.544 0.000 1.096 167 I CA 1.206 62.270 61.300 -0.394 0.000 1.408 167 I CB -0.361 37.372 38.000 -0.444 0.000 1.092 167 I HN 0.618 nan 8.210 nan 0.000 0.423 168 C N -0.309 118.756 119.300 -0.393 0.000 2.456 168 C HA 0.052 4.731 4.460 0.366 0.000 0.279 168 C C 2.103 177.071 174.990 -0.036 0.000 1.427 168 C CA -0.090 58.813 59.018 -0.191 0.000 1.778 168 C CB -1.876 25.885 27.740 0.034 0.000 1.842 168 C HN 0.516 nan 8.230 nan 0.000 0.531 169 S N 1.674 117.217 115.700 -0.261 0.000 3.513 169 S HA 0.269 4.959 4.470 0.366 0.000 0.209 169 S C 1.127 175.654 174.600 -0.122 0.000 1.446 169 S CA 0.527 58.577 58.200 -0.251 0.000 1.150 169 S CB -0.914 61.854 63.200 -0.720 0.000 1.266 169 S HN 1.157 nan 8.310 nan 0.000 0.502 170 S N -0.105 115.627 115.700 0.053 0.000 2.498 170 S HA -0.339 4.351 4.470 0.366 0.000 0.327 170 S C 0.656 175.153 174.600 -0.172 0.000 1.055 170 S CA 1.692 59.858 58.200 -0.056 0.000 1.107 170 S CB -1.416 61.737 63.200 -0.079 0.000 0.593 170 S HN 0.789 nan 8.310 nan 0.000 0.517 171 Y N -1.162 119.081 120.300 -0.095 0.000 2.854 171 Y HA 0.483 5.251 4.550 0.364 0.000 0.174 171 Y C 1.857 177.643 175.900 -0.190 0.000 0.895 171 Y CA -0.050 57.960 58.100 -0.150 0.000 1.392 171 Y CB -0.585 37.855 38.460 -0.032 0.000 1.071 171 Y HN 0.217 nan 8.280 nan 0.000 0.446 172 W N 0.180 121.594 121.300 0.190 0.000 3.177 172 W HA 0.365 5.245 4.660 0.367 0.000 0.309 172 W C 1.223 177.787 176.519 0.074 0.000 1.224 172 W CA 0.687 58.103 57.345 0.119 0.000 1.718 172 W CB 0.038 29.579 29.460 0.134 0.000 1.078 172 W HN 0.636 nan 8.180 nan 0.000 0.618 173 G N 1.239 110.180 108.800 0.236 0.000 2.582 173 G HA2 -0.397 3.782 3.960 0.366 0.000 0.288 173 G HA3 -0.397 3.782 3.960 0.366 0.000 0.288 173 G C 0.822 175.799 174.900 0.129 0.000 1.247 173 G CA 0.793 45.974 45.100 0.134 0.000 0.972 173 G HN 0.344 nan 8.290 nan 0.000 0.557 174 S N -0.247 115.519 115.700 0.110 0.000 2.743 174 S HA 0.307 4.996 4.470 0.366 0.000 0.230 174 S C 1.674 176.346 174.600 0.120 0.000 0.950 174 S CA 1.196 59.458 58.200 0.105 0.000 0.976 174 S CB 0.331 63.577 63.200 0.077 0.000 0.779 174 S HN 0.797 nan 8.310 nan 0.000 0.487 175 T N 1.677 116.338 114.554 0.179 0.000 2.770 175 T HA 0.032 4.601 4.350 0.366 0.000 0.263 175 T C 0.962 175.744 174.700 0.136 0.000 1.039 175 T CA 0.677 62.879 62.100 0.170 0.000 1.142 175 T CB -0.118 68.964 68.868 0.357 0.000 0.868 175 T HN 0.388 nan 8.240 nan 0.000 0.435 176 V N 1.864 121.873 119.914 0.158 0.000 2.834 176 V HA 0.373 4.712 4.120 0.366 0.000 0.301 176 V C -0.456 175.760 176.094 0.203 0.000 1.066 176 V CA -0.262 62.111 62.300 0.122 0.000 1.052 176 V CB 1.131 32.998 31.823 0.073 0.000 1.021 176 V HN 0.165 nan 8.190 nan 0.000 0.480 177 K N 3.372 123.880 120.400 0.180 0.000 2.444 177 K HA 0.357 4.896 4.320 0.366 0.000 0.252 177 K C 0.364 176.987 176.600 0.038 0.000 0.993 177 K CA -0.815 55.553 56.287 0.136 0.000 0.847 177 K CB 1.190 33.694 32.500 0.006 0.000 1.340 177 K HN 0.566 nan 8.250 nan 0.000 0.446 178 N N 0.480 119.046 118.700 -0.225 0.000 2.453 178 N HA -0.128 4.831 4.740 0.366 0.000 0.183 178 N C 0.760 176.165 175.510 -0.174 0.000 1.041 178 N CA 1.230 54.053 53.050 -0.378 0.000 0.900 178 N CB 0.122 38.295 38.487 -0.523 0.000 0.961 178 N HN 0.528 nan 8.380 nan 0.000 0.443 179 S N -1.348 114.278 115.700 -0.123 0.000 2.650 179 S HA 0.176 4.865 4.470 0.366 0.000 0.219 179 S C 0.523 175.128 174.600 0.008 0.000 0.960 179 S CA -0.120 58.030 58.200 -0.084 0.000 0.925 179 S CB -0.248 62.877 63.200 -0.125 0.000 0.775 179 S HN 0.157 nan 8.310 nan 0.000 0.525 180 M N 0.938 120.543 119.600 0.007 0.000 2.662 180 M HA 0.575 5.275 4.480 0.366 0.000 0.310 180 M C -1.299 175.030 176.300 0.049 0.000 1.204 180 M CA -0.808 54.510 55.300 0.029 0.000 0.891 180 M CB 2.495 35.089 32.600 -0.010 0.000 1.732 180 M HN -0.112 nan 8.290 nan 0.000 0.467 181 V N 0.445 120.404 119.914 0.075 0.000 2.680 181 V HA 0.501 4.841 4.120 0.366 0.000 0.309 181 V C -0.928 175.249 176.094 0.139 0.000 1.052 181 V CA -0.788 61.561 62.300 0.082 0.000 0.908 181 V CB 1.931 33.780 31.823 0.044 0.000 1.001 181 V HN 0.961 nan 8.190 nan 0.000 0.431 182 C N 3.286 122.649 119.300 0.105 0.000 2.411 182 C HA 0.987 5.666 4.460 0.366 0.000 0.330 182 C C 0.414 175.491 174.990 0.145 0.000 1.224 182 C CA -0.472 58.634 59.018 0.146 0.000 1.770 182 C CB 0.793 28.607 27.740 0.124 0.000 2.297 182 C HN 1.094 nan 8.230 nan 0.000 0.507 183 A N 2.007 124.966 122.820 0.232 0.000 2.574 183 A HA 0.930 5.469 4.320 0.366 0.000 0.297 183 A C 0.024 177.698 177.584 0.150 0.000 1.062 183 A CA 0.484 52.595 52.037 0.123 0.000 0.686 183 A CB 0.921 19.924 19.000 0.006 0.000 1.285 183 A HN 2.482 nan 8.150 nan 0.000 0.403 184 G N 0.637 109.478 108.800 0.069 0.000 2.503 184 G HA2 0.434 4.614 3.960 0.366 0.000 0.235 184 G HA3 0.434 4.614 3.960 0.366 0.000 0.235 184 G C 1.405 176.370 174.900 0.107 0.000 1.179 184 G CA 1.455 46.600 45.100 0.075 0.000 0.944 184 G HN 2.889 nan 8.290 nan 0.000 0.580 185 G N -0.392 108.471 108.800 0.105 0.000 2.141 185 G HA2 -0.035 4.145 3.960 0.366 0.000 0.242 185 G HA3 -0.035 4.145 3.960 0.366 0.000 0.242 185 G C 0.859 175.786 174.900 0.045 0.000 0.982 185 G CA 1.486 46.639 45.100 0.089 0.000 0.662 185 G HN 2.233 nan 8.290 nan 0.000 0.527 186 D N 0.280 120.708 120.400 0.047 0.000 2.355 186 D HA 0.313 5.173 4.640 0.366 0.000 0.218 186 D C 1.740 178.049 176.300 0.016 0.000 1.004 186 D CA 0.840 54.860 54.000 0.034 0.000 0.880 186 D CB -0.692 40.138 40.800 0.049 0.000 0.911 186 D HN 1.658 nan 8.370 nan 0.000 0.528 187 G N 1.163 109.970 108.800 0.012 0.000 2.171 187 G HA2 -0.339 3.840 3.960 0.366 0.000 0.238 187 G HA3 -0.339 3.840 3.960 0.366 0.000 0.238 187 G C 0.001 174.911 174.900 0.017 0.000 1.039 187 G CA -0.090 45.013 45.100 0.003 0.000 0.759 187 G HN 0.461 nan 8.290 nan 0.000 0.501 188 R N -0.246 120.288 120.500 0.056 0.000 2.466 188 R HA 0.187 4.746 4.340 0.366 0.000 0.272 188 R C 0.573 176.913 176.300 0.068 0.000 0.924 188 R CA 1.600 57.740 56.100 0.067 0.000 1.107 188 R CB 0.133 30.482 30.300 0.081 0.000 0.853 188 R HN 0.834 nan 8.270 nan 0.000 0.430 189 S N 0.494 116.236 115.700 0.070 0.000 2.614 189 S HA 0.379 5.068 4.470 0.366 0.000 0.280 189 S C -0.251 174.390 174.600 0.069 0.000 1.111 189 S CA -0.326 57.918 58.200 0.074 0.000 0.847 189 S CB 1.122 64.361 63.200 0.066 0.000 1.079 189 S HN 0.793 nan 8.310 nan 0.000 0.452 190 G N 1.039 109.875 108.800 0.060 0.000 2.750 190 G HA2 0.475 4.655 3.960 0.366 0.000 0.250 190 G HA3 0.475 4.655 3.960 0.366 0.000 0.250 190 G C 0.220 175.147 174.900 0.044 0.000 1.230 190 G CA 0.474 45.598 45.100 0.040 0.000 0.883 190 G HN 1.088 nan 8.290 nan 0.000 0.573 191 C N -2.189 117.146 119.300 0.057 0.000 3.236 191 C HA 0.474 5.153 4.460 0.366 0.000 0.376 191 C C -0.673 174.372 174.990 0.092 0.000 2.349 191 C CA -0.804 58.258 59.018 0.073 0.000 1.235 191 C CB 1.014 28.802 27.740 0.079 0.000 2.754 191 C HN 0.650 nan 8.230 nan 0.000 0.443 192 Q N 0.696 120.558 119.800 0.104 0.000 2.293 192 Q HA 0.473 5.033 4.340 0.366 0.000 0.263 192 Q C 0.830 176.928 176.000 0.162 0.000 1.002 192 Q CA 1.491 57.369 55.803 0.126 0.000 0.910 192 Q CB 0.261 29.065 28.738 0.111 0.000 1.185 192 Q HN 1.266 nan 8.270 nan 0.000 0.401 193 G N 2.619 111.532 108.800 0.189 0.000 2.201 193 G HA2 -0.205 3.975 3.960 0.366 0.000 0.212 193 G HA3 -0.205 3.975 3.960 0.366 0.000 0.212 193 G C 0.418 175.513 174.900 0.325 0.000 0.994 193 G CA 0.056 45.320 45.100 0.273 0.000 0.644 193 G HN 0.591 nan 8.290 nan 0.000 0.508 194 D N 0.854 121.382 120.400 0.213 0.000 2.366 194 D HA 0.214 5.073 4.640 0.366 0.000 0.205 194 D C 1.376 177.755 176.300 0.132 0.000 1.022 194 D CA 0.631 54.737 54.000 0.177 0.000 0.868 194 D CB 0.164 41.032 40.800 0.113 0.000 0.953 194 D HN 0.327 nan 8.370 nan 0.000 0.514 195 S N -0.376 115.399 115.700 0.126 0.000 2.573 195 S HA 0.266 4.956 4.470 0.366 0.000 0.297 195 S C 1.563 176.170 174.600 0.012 0.000 1.280 195 S CA 0.975 59.231 58.200 0.094 0.000 1.061 195 S CB 0.782 64.094 63.200 0.187 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.114 110.900 108.800 -0.022 0.000 2.268 196 G HA2 -0.180 3.999 3.960 0.366 0.000 0.240 196 G HA3 -0.180 3.999 3.960 0.366 0.000 0.240 196 G C 0.399 175.311 174.900 0.020 0.000 1.010 196 G CA -0.022 45.050 45.100 -0.047 0.000 0.618 196 G HN 1.130 nan 8.290 nan 0.000 0.516 197 G N 0.854 109.690 108.800 0.060 0.000 2.580 197 G HA2 0.672 4.851 3.960 0.366 0.000 0.278 197 G HA3 0.672 4.851 3.960 0.366 0.000 0.278 197 G C -2.158 172.757 174.900 0.025 0.000 1.212 197 G CA -0.454 44.683 45.100 0.061 0.000 0.939 197 G HN 0.341 nan 8.290 nan 0.000 0.513 198 P HA 0.265 nan 4.420 nan 0.000 0.282 198 P C -1.008 176.076 177.300 -0.360 0.000 1.249 198 P CA -0.533 62.396 63.100 -0.285 0.000 0.806 198 P CB 1.942 33.290 31.700 -0.587 0.000 0.984 199 L N 4.292 125.277 121.223 -0.397 0.000 2.280 199 L HA 0.350 4.910 4.340 0.366 0.000 0.287 199 L C -0.199 176.444 176.870 -0.378 0.000 1.023 199 L CA -0.352 54.187 54.840 -0.502 0.000 0.819 199 L CB 0.024 41.544 42.059 -0.897 0.000 1.212 199 L HN 0.356 nan 8.230 nan 0.000 0.420 200 H N 4.466 123.455 119.070 -0.135 0.000 2.488 200 H HA 0.419 5.190 4.556 0.358 0.000 0.322 200 H C -0.843 174.620 175.328 0.225 0.000 1.078 200 H CA -0.581 55.512 56.048 0.076 0.000 1.260 200 H CB 1.219 30.990 29.762 0.014 0.000 1.425 200 H HN 0.582 nan 8.280 nan 0.000 0.471 201 c N 3.855 122.680 118.600 0.375 0.000 2.563 201 c HA 0.242 5.031 4.570 0.366 0.000 0.314 201 c C 0.185 174.350 174.090 0.124 0.000 1.199 201 c CA -0.923 55.505 56.329 0.164 0.000 1.564 201 c CB 1.442 43.812 42.510 -0.233 0.000 2.173 201 c HN 0.650 nan 8.230 nan 0.000 0.485 202 L N 3.925 125.110 121.223 -0.062 0.000 2.261 202 L HA 0.711 5.271 4.340 0.366 0.000 0.289 202 L C -0.657 176.114 176.870 -0.165 0.000 1.059 202 L CA 0.442 55.076 54.840 -0.342 0.000 0.816 202 L CB 0.522 42.300 42.059 -0.468 0.000 1.191 202 L HN 0.553 nan 8.230 nan 0.000 0.431 203 V N 5.503 125.356 119.914 -0.101 0.000 2.525 203 V HA 0.416 4.756 4.120 0.366 0.000 0.299 203 V C -0.023 176.053 176.094 -0.030 0.000 1.034 203 V CA -0.893 61.380 62.300 -0.045 0.000 0.863 203 V CB 1.506 33.340 31.823 0.018 0.000 0.999 203 V HN 0.808 nan 8.190 nan 0.000 0.423 204 N N 3.914 122.594 118.700 -0.033 0.000 2.727 204 N HA -0.219 4.741 4.740 0.366 0.000 0.249 204 N C 1.186 176.677 175.510 -0.032 0.000 1.048 204 N CA 1.684 54.720 53.050 -0.023 0.000 0.714 204 N CB -0.952 37.533 38.487 -0.005 0.000 0.959 204 N HN 1.573 nan 8.380 nan 0.000 0.544 205 G N -1.975 106.787 108.800 -0.062 0.000 2.199 205 G HA2 -0.311 3.869 3.960 0.366 0.000 0.254 205 G HA3 -0.311 3.869 3.960 0.366 0.000 0.254 205 G C -0.164 174.682 174.900 -0.089 0.000 0.982 205 G CA 0.576 45.633 45.100 -0.072 0.000 0.632 205 G HN 0.452 nan 8.290 nan 0.000 0.529 206 Q N -0.695 119.057 119.800 -0.079 0.000 2.348 206 Q HA 0.595 5.155 4.340 0.366 0.000 0.271 206 Q C -0.892 175.065 176.000 -0.072 0.000 1.067 206 Q CA -0.811 54.972 55.803 -0.034 0.000 0.839 206 Q CB 1.501 30.260 28.738 0.036 0.000 1.354 206 Q HN 0.289 nan 8.270 nan 0.000 0.447 207 Y N 0.237 120.620 120.300 0.138 0.000 2.319 207 Y HA 0.471 5.244 4.550 0.371 0.000 0.328 207 Y C 0.335 176.371 175.900 0.227 0.000 1.133 207 Y CA -0.078 58.156 58.100 0.224 0.000 1.265 207 Y CB 1.284 39.926 38.460 0.304 0.000 1.218 207 Y HN 0.603 nan 8.280 nan 0.000 0.508 208 A N 2.108 125.173 122.820 0.408 0.000 2.469 208 A HA 0.744 5.284 4.320 0.366 0.000 0.299 208 A C -1.497 176.277 177.584 0.317 0.000 1.098 208 A CA -0.826 51.388 52.037 0.295 0.000 0.737 208 A CB 1.055 20.155 19.000 0.167 0.000 1.312 208 A HN 0.447 nan 8.150 nan 0.000 0.414 209 V N 2.968 122.965 119.914 0.138 0.000 2.372 209 V HA 0.185 4.524 4.120 0.366 0.000 0.261 209 V C 0.726 176.789 176.094 -0.052 0.000 1.055 209 V CA 0.049 62.364 62.300 0.024 0.000 0.930 209 V CB -0.179 31.627 31.823 -0.028 0.000 1.031 209 V HN 0.992 nan 8.190 nan 0.000 0.479 210 H N 3.209 122.236 119.070 -0.071 0.000 2.592 210 H HA 0.304 5.078 4.556 0.363 0.000 0.265 210 H C 1.000 176.277 175.328 -0.084 0.000 0.955 210 H CA 0.706 56.715 56.048 -0.064 0.000 1.175 210 H CB 1.556 31.270 29.762 -0.080 0.000 1.433 210 H HN 0.698 nan 8.280 nan 0.000 0.537 211 G N 0.521 109.296 108.800 -0.042 0.000 2.706 211 G HA2 0.435 4.614 3.960 0.366 0.000 0.297 211 G HA3 0.435 4.614 3.960 0.366 0.000 0.297 211 G C -1.417 173.517 174.900 0.056 0.000 1.403 211 G CA -0.351 44.738 45.100 -0.018 0.000 0.954 211 G HN -0.023 nan 8.290 nan 0.000 0.500 212 V N 1.425 121.431 119.914 0.153 0.000 2.384 212 V HA 0.373 4.713 4.120 0.366 0.000 0.287 212 V C 0.490 176.698 176.094 0.191 0.000 1.020 212 V CA -0.649 61.725 62.300 0.124 0.000 0.850 212 V CB 1.417 33.251 31.823 0.018 0.000 0.987 212 V HN 0.820 nan 8.190 nan 0.000 0.436 213 T N 3.539 118.207 114.554 0.189 0.000 2.867 213 T HA 0.083 4.653 4.350 0.366 0.000 0.297 213 T C 1.010 175.659 174.700 -0.085 0.000 0.989 213 T CA 0.725 62.773 62.100 -0.086 0.000 1.159 213 T CB 1.046 69.884 68.868 -0.050 0.000 0.928 213 T HN 0.833 nan 8.240 nan 0.000 0.538 214 S N 2.342 117.913 115.700 -0.217 0.000 2.891 214 S HA 0.461 5.150 4.470 0.366 0.000 0.247 214 S C -0.182 174.461 174.600 0.072 0.000 1.063 214 S CA -0.410 57.804 58.200 0.023 0.000 0.857 214 S CB 0.214 63.427 63.200 0.022 0.000 0.800 214 S HN 0.696 nan 8.310 nan 0.000 0.540 215 F N 0.091 119.891 119.950 -0.249 0.000 2.693 215 F HA 0.702 5.446 4.527 0.362 0.000 0.309 215 F C -0.155 175.545 175.800 -0.167 0.000 1.129 215 F CA -0.604 57.267 58.000 -0.215 0.000 0.948 215 F CB 1.174 40.037 39.000 -0.227 0.000 1.315 215 F HN 0.033 nan 8.300 nan 0.000 0.447 216 V N -0.144 119.899 119.914 0.216 0.000 5.259 216 V HA 0.570 4.909 4.120 0.366 0.000 0.136 216 V C 1.031 177.427 176.094 0.502 0.000 0.888 216 V CA -0.153 62.320 62.300 0.287 0.000 1.412 216 V CB 0.274 32.187 31.823 0.150 0.000 2.358 216 V HN 0.842 nan 8.190 nan 0.000 0.398 217 R N -0.586 120.006 120.500 0.153 0.000 2.279 217 R HA 0.491 5.050 4.340 0.366 0.000 0.195 217 R C 2.121 178.452 176.300 0.051 0.000 0.905 217 R CA 0.359 56.510 56.100 0.086 0.000 1.044 217 R CB 0.202 30.538 30.300 0.060 0.000 1.056 217 R HN 0.477 nan 8.270 nan 0.000 0.535 218 L N -0.211 121.033 121.223 0.034 0.000 2.095 218 L HA 0.111 4.670 4.340 0.366 0.000 0.204 218 L C 0.991 177.872 176.870 0.017 0.000 1.080 218 L CA 0.803 55.649 54.840 0.011 0.000 0.759 218 L CB 0.096 42.143 42.059 -0.019 0.000 0.914 218 L HN 0.217 nan 8.230 nan 0.000 0.439 219 G N -3.272 105.544 108.800 0.028 0.000 2.547 219 G HA2 0.147 4.326 3.960 0.366 0.000 0.291 219 G HA3 0.147 4.326 3.960 0.366 0.000 0.291 219 G C -0.665 174.264 174.900 0.049 0.000 1.471 219 G CA -0.594 44.526 45.100 0.032 0.000 0.798 219 G HN -0.140 nan 8.290 nan 0.000 0.504 220 C N 0.306 119.637 119.300 0.052 0.000 2.511 220 C HA 0.459 5.138 4.460 0.366 0.000 0.300 220 C C 0.665 175.687 174.990 0.054 0.000 1.436 220 C CA 0.143 59.199 59.018 0.062 0.000 1.628 220 C CB -2.579 25.197 27.740 0.059 0.000 1.599 220 C HN 0.816 nan 8.230 nan 0.000 0.599 221 V N -0.678 119.232 119.914 -0.007 0.000 2.305 221 V HA -0.033 4.306 4.120 0.366 0.000 0.300 221 V C 0.025 176.072 176.094 -0.079 0.000 1.735 221 V CA -0.574 61.696 62.300 -0.050 0.000 0.930 221 V CB -0.567 31.210 31.823 -0.077 0.000 1.424 221 V HN 0.323 nan 8.190 nan 0.000 0.455 222 T N 6.334 120.834 114.554 -0.091 0.000 2.908 222 T HA 0.308 4.877 4.350 0.366 0.000 0.301 222 T C 0.996 175.562 174.700 -0.224 0.000 1.019 222 T CA 0.829 62.857 62.100 -0.119 0.000 1.152 222 T CB 0.114 68.920 68.868 -0.103 0.000 0.966 222 T HN 0.862 nan 8.240 nan 0.000 0.540 223 R N 0.309 120.646 120.500 -0.273 0.000 3.875 223 R HA -0.132 4.427 4.340 0.366 0.000 0.321 223 R C -0.450 175.583 176.300 -0.445 0.000 1.196 223 R CA 0.698 56.467 56.100 -0.552 0.000 0.868 223 R CB -0.877 28.898 30.300 -0.876 0.000 1.333 223 R HN 0.434 nan 8.270 nan 0.000 0.522 224 K N 0.493 120.726 120.400 -0.278 0.000 2.762 224 K HA 0.266 4.805 4.320 0.366 0.000 0.180 224 K C -2.448 174.228 176.600 0.125 0.000 1.067 224 K CA -1.727 54.341 56.287 -0.365 0.000 0.973 224 K CB 1.529 33.737 32.500 -0.487 0.000 1.290 224 K HN 0.023 nan 8.250 nan 0.000 0.604 225 P HA -0.021 nan 4.420 nan 0.000 0.268 225 P C -0.129 177.383 177.300 0.354 0.000 1.208 225 P CA 0.064 63.363 63.100 0.333 0.000 0.777 225 P CB 0.343 32.240 31.700 0.329 0.000 0.875 226 T N 1.166 115.811 114.554 0.150 0.000 2.934 226 T HA 0.159 4.729 4.350 0.366 0.000 0.306 226 T C 0.335 174.838 174.700 -0.328 0.000 1.042 226 T CA 0.004 62.029 62.100 -0.124 0.000 1.145 226 T CB -0.026 68.734 68.868 -0.181 0.000 0.982 226 T HN 0.105 nan 8.240 nan 0.000 0.544 227 V N 4.291 123.744 119.914 -0.768 0.000 2.435 227 V HA 0.560 4.899 4.120 0.366 0.000 0.290 227 V C -0.528 175.025 176.094 -0.900 0.000 1.030 227 V CA -0.752 61.016 62.300 -0.887 0.000 0.881 227 V CB 0.797 31.625 31.823 -1.658 0.000 0.983 227 V HN 0.740 nan 8.190 nan 0.000 0.445 228 F N 0.795 120.563 119.950 -0.303 0.000 2.546 228 F HA 0.481 5.220 4.527 0.353 0.000 0.320 228 F C 0.835 176.563 175.800 -0.119 0.000 1.076 228 F CA -0.808 57.088 58.000 -0.172 0.000 0.928 228 F CB 1.808 40.743 39.000 -0.108 0.000 1.189 228 F HN 0.324 nan 8.300 nan 0.000 0.465 229 T N 2.000 116.605 114.554 0.086 0.000 2.902 229 T HA 0.067 4.637 4.350 0.366 0.000 0.301 229 T C 0.205 174.984 174.700 0.131 0.000 1.012 229 T CA -0.223 61.920 62.100 0.072 0.000 1.151 229 T CB 0.147 68.994 68.868 -0.036 0.000 0.946 229 T HN 0.463 nan 8.240 nan 0.000 0.542 230 R N 3.587 124.183 120.500 0.159 0.000 2.248 230 R HA 0.220 4.780 4.340 0.366 0.000 0.337 230 R C 0.947 177.366 176.300 0.198 0.000 1.085 230 R CA -0.300 55.883 56.100 0.140 0.000 0.934 230 R CB 0.013 30.363 30.300 0.084 0.000 1.034 230 R HN 0.518 nan 8.270 nan 0.000 0.465 231 V N 3.107 123.101 119.914 0.134 0.000 2.490 231 V HA -0.259 4.081 4.120 0.366 0.000 0.250 231 V C 2.133 178.305 176.094 0.130 0.000 1.061 231 V CA 2.269 64.657 62.300 0.147 0.000 1.064 231 V CB -0.328 31.517 31.823 0.038 0.000 0.670 231 V HN 0.946 nan 8.190 nan 0.000 0.461 232 S N 0.828 116.551 115.700 0.039 0.000 2.507 232 S HA -0.010 4.680 4.470 0.366 0.000 0.235 232 S C 1.824 176.414 174.600 -0.017 0.000 0.988 232 S CA 0.979 59.178 58.200 -0.001 0.000 0.944 232 S CB -0.307 62.880 63.200 -0.022 0.000 0.762 232 S HN 0.566 nan 8.310 nan 0.000 0.526 233 A N -0.229 122.560 122.820 -0.051 0.000 2.208 233 A HA 0.323 4.862 4.320 0.366 0.000 0.209 233 A C 1.019 178.333 177.584 -0.450 0.000 1.161 233 A CA 0.279 52.155 52.037 -0.270 0.000 0.782 233 A CB -0.476 18.281 19.000 -0.405 0.000 0.816 233 A HN 0.672 nan 8.150 nan 0.000 0.477 234 Y N -1.460 118.882 120.300 0.069 0.000 2.675 234 Y HA 0.251 5.024 4.550 0.372 0.000 0.248 234 Y C 1.507 177.518 175.900 0.185 0.000 1.161 234 Y CA -0.806 57.389 58.100 0.158 0.000 1.203 234 Y CB 0.457 39.019 38.460 0.170 0.000 1.262 234 Y HN 0.121 nan 8.280 nan 0.000 0.544 235 I N 0.164 120.839 120.570 0.175 0.000 2.208 235 I HA -0.301 4.089 4.170 0.366 0.000 0.245 235 I C 2.408 178.578 176.117 0.088 0.000 1.097 235 I CA 1.991 63.352 61.300 0.103 0.000 1.363 235 I CB -1.332 36.691 38.000 0.038 0.000 1.051 235 I HN 0.279 nan 8.210 nan 0.000 0.413 236 S N -0.149 115.610 115.700 0.099 0.000 2.368 236 S HA -0.247 4.442 4.470 0.366 0.000 0.224 236 S C 1.880 176.542 174.600 0.102 0.000 1.029 236 S CA 0.839 59.084 58.200 0.074 0.000 0.988 236 S CB -1.165 62.076 63.200 0.068 0.000 0.838 236 S HN 0.591 nan 8.310 nan 0.000 0.462 237 W N 2.430 123.753 121.300 0.039 0.000 2.333 237 W HA -0.013 4.861 4.660 0.357 0.000 0.316 237 W C 1.837 178.339 176.519 -0.028 0.000 1.215 237 W CA 1.295 58.662 57.345 0.036 0.000 1.278 237 W CB -0.557 29.013 29.460 0.183 0.000 1.154 237 W HN 0.241 nan 8.180 nan 0.000 0.486 238 I N 1.032 121.580 120.570 -0.037 0.000 2.163 238 I HA -0.410 3.979 4.170 0.366 0.000 0.243 238 I C 2.193 178.058 176.117 -0.421 0.000 1.085 238 I CA 1.721 62.818 61.300 -0.340 0.000 1.347 238 I CB -0.804 37.154 38.000 -0.070 0.000 1.044 238 I HN 0.067 nan 8.210 nan 0.000 0.408 239 N N 0.863 119.418 118.700 -0.241 0.000 2.188 239 N HA -0.140 4.819 4.740 0.366 0.000 0.184 239 N C 1.573 176.923 175.510 -0.267 0.000 1.018 239 N CA 1.112 54.026 53.050 -0.226 0.000 0.858 239 N CB -0.540 37.873 38.487 -0.122 0.000 0.989 239 N HN 0.359 nan 8.380 nan 0.000 0.426 240 N N 0.579 119.121 118.700 -0.265 0.000 2.142 240 N HA -0.068 4.892 4.740 0.366 0.000 0.186 240 N C 1.872 177.173 175.510 -0.349 0.000 1.023 240 N CA 0.517 53.418 53.050 -0.248 0.000 0.852 240 N CB -0.459 37.917 38.487 -0.185 0.000 0.998 240 N HN 0.030 nan 8.380 nan 0.000 0.424 241 V N 1.687 121.257 119.914 -0.574 0.000 2.295 241 V HA -0.153 4.187 4.120 0.366 0.000 0.246 241 V C 2.253 178.003 176.094 -0.573 0.000 1.049 241 V CA 1.203 63.133 62.300 -0.618 0.000 1.024 241 V CB -0.363 30.878 31.823 -0.970 0.000 0.648 241 V HN 0.225 nan 8.190 nan 0.000 0.447 242 I N 0.296 120.440 120.570 -0.711 0.000 2.394 242 I HA -0.183 4.206 4.170 0.366 0.000 0.251 242 I C 2.509 178.455 176.117 -0.285 0.000 1.136 242 I CA 1.359 62.207 61.300 -0.753 0.000 1.425 242 I CB -0.416 37.085 38.000 -0.831 0.000 1.079 242 I HN 0.290 nan 8.210 nan 0.000 0.425 243 A N -0.436 122.245 122.820 -0.231 0.000 2.067 243 A HA -0.078 4.461 4.320 0.366 0.000 0.217 243 A C 2.402 179.943 177.584 -0.073 0.000 1.156 243 A CA 1.356 53.322 52.037 -0.118 0.000 0.683 243 A CB -0.318 18.614 19.000 -0.114 0.000 0.808 243 A HN 0.337 nan 8.150 nan 0.000 0.455 244 S N 0.318 115.962 115.700 -0.094 0.000 2.425 244 S HA 0.029 4.718 4.470 0.366 0.000 0.225 244 S C 0.955 175.562 174.600 0.012 0.000 1.024 244 S CA 0.174 58.347 58.200 -0.045 0.000 0.951 244 S CB -0.116 63.044 63.200 -0.066 0.000 0.796 244 S HN 0.626 nan 8.310 nan 0.000 0.498 245 N N 0.000 118.736 118.700 0.059 0.000 1.763 245 N HA 0.000 4.959 4.740 0.366 0.000 0.220 245 N CA 0.000 53.153 53.050 0.172 0.000 0.885 245 N CB 0.000 38.695 38.487 0.346 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667