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 1yul_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHXR SAVEXAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAXVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFXLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.940 174.900 0.067 0.000 0.946 2 G CA 0.000 45.130 45.100 0.050 0.000 0.502 3 K N -0.371 120.074 120.400 0.075 0.000 2.168 3 K HA 0.639 4.959 4.320 0.000 0.000 0.239 3 K C -0.448 176.241 176.600 0.149 0.000 0.999 3 K CA -0.840 55.503 56.287 0.094 0.000 0.900 3 K CB 1.893 34.439 32.500 0.077 0.000 1.111 3 K HN 0.342 nan 8.250 nan 0.000 0.452 4 R N 1.376 121.984 120.500 0.181 0.000 2.275 4 R HA 0.406 4.746 4.340 0.000 0.000 0.326 4 R C -0.613 175.841 176.300 0.257 0.000 0.973 4 R CA -0.272 56.018 56.100 0.317 0.000 0.854 4 R CB 0.482 30.944 30.300 0.269 0.000 1.156 4 R HN 0.434 nan 8.270 nan 0.000 0.487 5 I N 1.512 122.269 120.570 0.313 0.000 2.441 5 I HA 0.450 4.620 4.170 0.000 0.000 0.295 5 I C 0.613 176.903 176.117 0.288 0.000 0.994 5 I CA -0.783 60.648 61.300 0.217 0.000 1.144 5 I CB 2.217 40.299 38.000 0.137 0.000 1.314 5 I HN 0.590 nan 8.210 nan 0.000 0.445 6 G N 6.215 115.115 108.800 0.167 0.000 2.432 6 G HA2 0.771 4.731 3.960 0.000 0.000 0.331 6 G HA3 0.771 4.731 3.960 0.000 0.000 0.331 6 G C -1.069 173.905 174.900 0.123 0.000 1.170 6 G CA -0.566 44.615 45.100 0.135 0.000 0.943 6 G HN 0.436 nan 8.290 nan 0.000 0.483 7 L N 1.522 122.825 121.223 0.134 0.000 2.349 7 L HA 0.433 4.774 4.340 0.000 0.000 0.278 7 L C -1.333 175.685 176.870 0.246 0.000 0.996 7 L CA -0.810 54.126 54.840 0.160 0.000 0.825 7 L CB 2.129 44.270 42.059 0.137 0.000 1.243 7 L HN 0.412 nan 8.230 nan 0.000 0.412 8 F N 3.058 123.051 119.950 0.071 0.000 2.430 8 F HA 0.673 5.200 4.527 0.000 0.000 0.362 8 F C 0.397 176.295 175.800 0.162 0.000 1.103 8 F CA -1.330 56.731 58.000 0.103 0.000 1.045 8 F CB 1.095 40.158 39.000 0.104 0.000 1.276 8 F HN 0.375 nan 8.300 nan 0.000 0.444 9 G N 1.896 110.840 108.800 0.239 0.000 2.504 9 G HA2 0.614 4.574 3.960 0.000 0.000 0.288 9 G HA3 0.614 4.574 3.960 0.000 0.000 0.288 9 G C -0.364 174.306 174.900 -0.384 0.000 1.182 9 G CA -0.117 44.972 45.100 -0.017 0.000 0.894 9 G HN 1.196 nan 8.290 nan 0.000 0.521 10 G N -1.495 106.918 108.800 -0.644 0.000 2.325 10 G HA2 0.394 4.354 3.960 0.000 0.000 0.297 10 G HA3 0.394 4.354 3.960 0.000 0.000 0.297 10 G C 0.272 174.494 174.900 -1.131 0.000 1.448 10 G CA 0.352 44.718 45.100 -1.223 0.000 0.838 10 G HN 0.564 nan 8.290 nan 0.000 0.579 11 T N 0.155 114.202 114.554 -0.845 0.000 2.937 11 T HA 0.146 4.496 4.350 0.000 0.000 0.260 11 T C 0.919 175.429 174.700 -0.318 0.000 1.051 11 T CA 1.194 63.035 62.100 -0.432 0.000 1.141 11 T CB -0.464 68.265 68.868 -0.232 0.000 0.879 11 T HN 0.909 nan 8.240 nan 0.000 0.459 12 F N 1.794 121.583 119.950 -0.267 0.000 2.667 12 F HA -0.165 4.362 4.527 0.000 0.000 0.250 12 F C 0.047 175.806 175.800 -0.068 0.000 1.029 12 F CA -0.208 57.628 58.000 -0.274 0.000 0.944 12 F CB -1.427 37.365 39.000 -0.347 0.000 0.994 12 F HN 0.142 nan 8.300 nan 0.000 0.842 13 D N 2.005 122.490 120.400 0.142 0.000 2.607 13 D HA 0.294 4.935 4.640 0.000 0.000 0.318 13 D C -2.445 173.939 176.300 0.140 0.000 1.212 13 D CA -1.658 52.463 54.000 0.202 0.000 0.861 13 D CB 1.031 41.923 40.800 0.154 0.000 1.064 13 D HN 0.087 nan 8.370 nan 0.000 0.500 14 P HA 0.239 nan 4.420 nan 0.000 0.286 14 P C -0.190 177.245 177.300 0.225 0.000 1.292 14 P CA -0.759 62.450 63.100 0.181 0.000 0.842 14 P CB 1.690 33.474 31.700 0.140 0.000 1.207 15 V N 2.149 122.168 119.914 0.175 0.000 2.740 15 V HA 0.165 4.286 4.120 0.000 0.000 0.303 15 V C -0.055 176.191 176.094 0.254 0.000 1.054 15 V CA 0.810 63.222 62.300 0.187 0.000 1.106 15 V CB -0.805 30.932 31.823 -0.144 0.000 0.957 15 V HN 0.916 nan 8.190 nan 0.000 0.486 16 H N 3.969 123.312 119.070 0.456 0.000 3.048 16 H HA 0.541 5.097 4.556 0.000 0.000 0.296 16 H C 0.606 175.996 175.328 0.105 0.000 1.508 16 H CA -0.729 55.407 56.048 0.146 0.000 1.250 16 H CB 0.413 30.184 29.762 0.014 0.000 1.896 16 H HN 0.258 nan 8.280 nan 0.000 0.604 17 I N 0.463 121.230 120.570 0.329 0.000 2.286 17 I HA -0.127 4.044 4.170 0.000 0.000 0.248 17 I C 2.390 178.656 176.117 0.249 0.000 1.115 17 I CA 1.868 63.298 61.300 0.218 0.000 1.392 17 I CB -1.635 36.442 38.000 0.128 0.000 1.065 17 I HN 0.938 nan 8.210 nan 0.000 0.418 18 G N -0.063 108.980 108.800 0.406 0.000 2.421 18 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 18 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 18 G C 0.829 175.868 174.900 0.231 0.000 1.171 18 G CA 0.368 45.621 45.100 0.256 0.000 0.775 18 G HN 0.419 nan 8.290 nan 0.000 0.543 22 S N 1.450 117.201 115.700 0.085 0.000 2.368 22 S HA -0.033 4.437 4.470 0.000 0.000 0.224 22 S C 1.886 176.441 174.600 -0.076 0.000 1.029 22 S CA 1.470 59.663 58.200 -0.010 0.000 0.988 22 S CB -0.103 63.081 63.200 -0.026 0.000 0.838 22 S HN 0.471 nan 8.310 nan 0.000 0.462 23 A N 1.350 124.183 122.820 0.022 0.000 1.858 23 A HA -0.060 4.261 4.320 0.000 0.000 0.216 23 A C 2.361 179.955 177.584 0.016 0.000 1.190 23 A CA 1.614 53.666 52.037 0.025 0.000 0.617 23 A CB -1.059 18.076 19.000 0.226 0.000 0.827 23 A HN 0.323 nan 8.150 nan 0.000 0.443 24 V N 0.417 120.356 119.914 0.042 0.000 2.255 24 V HA -0.217 3.904 4.120 0.000 0.000 0.247 24 V C 1.452 177.557 176.094 0.020 0.000 1.051 24 V CA 1.763 64.082 62.300 0.032 0.000 1.018 24 V CB -0.860 30.986 31.823 0.038 0.000 0.641 24 V HN 0.612 nan 8.190 nan 0.000 0.445 28 E N 0.246 120.467 120.200 0.034 0.000 2.028 28 E HA -0.169 4.181 4.350 0.000 0.000 0.190 28 E C 2.027 178.630 176.600 0.006 0.000 0.984 28 E CA 1.174 57.585 56.400 0.018 0.000 0.800 28 E CB -0.096 29.611 29.700 0.012 0.000 0.758 28 E HN 0.667 nan 8.360 nan 0.000 0.448 29 Q N -0.060 119.754 119.800 0.023 0.000 2.112 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 29 Q C 1.192 177.064 176.000 -0.214 0.000 0.987 29 Q CA 1.397 57.156 55.803 -0.074 0.000 0.858 29 Q CB 0.024 28.736 28.738 -0.042 0.000 0.905 29 Q HN 0.216 nan 8.270 nan 0.000 0.420 30 F N -0.586 119.263 119.950 -0.169 0.000 2.693 30 F HA 0.361 4.888 4.527 0.000 0.000 0.303 30 F C 0.838 176.498 175.800 -0.234 0.000 1.097 30 F CA 0.271 58.108 58.000 -0.272 0.000 1.330 30 F CB 0.171 38.877 39.000 -0.491 0.000 1.067 30 F HN 0.057 nan 8.300 nan 0.000 0.565 31 A N 0.926 123.743 122.820 -0.006 0.000 2.560 31 A HA -0.247 4.073 4.320 0.000 0.000 0.299 31 A C 0.223 177.806 177.584 -0.001 0.000 1.484 31 A CA 0.223 52.255 52.037 -0.008 0.000 0.749 31 A CB -2.411 16.579 19.000 -0.016 0.000 1.072 31 A HN 0.372 nan 8.150 nan 0.000 0.426 32 L N 0.091 121.311 121.223 -0.005 0.000 2.397 32 L HA 0.191 4.531 4.340 0.000 0.000 0.271 32 L C 1.280 178.167 176.870 0.028 0.000 1.148 32 L CA -0.433 54.407 54.840 -0.000 0.000 0.825 32 L CB 0.447 42.492 42.059 -0.023 0.000 1.117 32 L HN 0.439 nan 8.230 nan 0.000 0.456 33 D N 1.195 121.626 120.400 0.050 0.000 2.234 33 D HA -0.034 4.606 4.640 0.000 0.000 0.205 33 D C 0.477 176.802 176.300 0.041 0.000 0.962 33 D CA 1.099 55.127 54.000 0.046 0.000 0.855 33 D CB 0.683 41.517 40.800 0.057 0.000 0.951 33 D HN 0.572 nan 8.370 nan 0.000 0.500 34 E N 0.069 120.298 120.200 0.049 0.000 2.381 34 E HA 0.306 4.656 4.350 0.000 0.000 0.286 34 E C -1.938 174.692 176.600 0.050 0.000 0.960 34 E CA -0.494 55.932 56.400 0.044 0.000 0.793 34 E CB 1.791 31.518 29.700 0.044 0.000 1.225 34 E HN -0.077 nan 8.360 nan 0.000 0.420 35 L N 4.920 126.169 121.223 0.043 0.000 2.342 35 L HA 0.580 4.920 4.340 0.000 0.000 0.276 35 L C -0.985 175.924 176.870 0.065 0.000 0.997 35 L CA -0.588 54.286 54.840 0.056 0.000 0.838 35 L CB 0.770 42.857 42.059 0.046 0.000 1.224 35 L HN 0.523 nan 8.230 nan 0.000 0.416 36 R N 4.746 125.292 120.500 0.076 0.000 2.254 36 R HA 0.441 4.782 4.340 0.000 0.000 0.318 36 R C -1.108 175.239 176.300 0.078 0.000 1.031 36 R CA -0.881 55.252 56.100 0.055 0.000 0.905 36 R CB 1.211 31.539 30.300 0.046 0.000 1.050 36 R HN 0.398 nan 8.270 nan 0.000 0.456 37 L N 3.816 125.039 121.223 0.000 0.000 2.290 37 L HA 0.229 4.569 4.340 0.000 0.000 0.284 37 L C -0.387 176.457 176.870 -0.043 0.000 1.078 37 L CA -0.132 54.663 54.840 -0.075 0.000 0.815 37 L CB 0.883 42.725 42.059 -0.361 0.000 1.162 37 L HN 0.427 nan 8.230 nan 0.000 0.435 38 L N 7.233 128.497 121.223 0.069 0.000 2.337 38 L HA 0.546 4.886 4.340 0.000 0.000 0.269 38 L C -2.341 174.610 176.870 0.136 0.000 1.018 38 L CA -1.650 53.231 54.840 0.067 0.000 0.876 38 L CB 1.135 43.229 42.059 0.058 0.000 1.236 38 L HN 0.363 nan 8.230 nan 0.000 0.436 39 P HA 0.131 nan 4.420 nan 0.000 0.271 39 P C -0.979 176.322 177.300 0.002 0.000 1.226 39 P CA 0.130 63.322 63.100 0.154 0.000 0.765 39 P CB 0.371 32.118 31.700 0.077 0.000 0.835 40 N N 1.172 119.827 118.700 -0.074 0.000 2.530 40 N HA 0.407 5.148 4.740 0.000 0.000 0.277 40 N C -0.115 175.334 175.510 -0.102 0.000 1.168 40 N CA -0.649 52.336 53.050 -0.110 0.000 0.979 40 N CB 0.672 39.060 38.487 -0.165 0.000 1.141 40 N HN 0.363 nan 8.380 nan 0.000 0.459 41 A N 1.946 124.702 122.820 -0.106 0.000 2.316 41 A HA 0.586 4.907 4.320 0.000 0.000 0.284 41 A C 0.030 177.537 177.584 -0.128 0.000 1.115 41 A CA -0.365 51.607 52.037 -0.108 0.000 0.812 41 A CB 0.435 19.371 19.000 -0.107 0.000 1.064 41 A HN 0.902 nan 8.150 nan 0.000 0.489 42 R N 1.275 121.697 120.500 -0.131 0.000 2.734 42 R HA 0.618 4.958 4.340 0.000 0.000 0.271 42 R C -3.239 172.950 176.300 -0.185 0.000 1.021 42 R CA -1.745 54.262 56.100 -0.155 0.000 0.893 42 R CB 0.936 31.148 30.300 -0.146 0.000 1.244 42 R HN 0.456 nan 8.270 nan 0.000 0.464 43 P HA 0.117 nan 4.420 nan 0.000 0.269 43 P C -2.165 174.918 177.300 -0.362 0.000 1.209 43 P CA -1.144 61.757 63.100 -0.333 0.000 0.776 43 P CB 0.519 31.917 31.700 -0.503 0.000 0.876 44 P HA -0.197 nan 4.420 nan 0.000 0.216 44 P C 1.258 178.489 177.300 -0.115 0.000 1.150 44 P CA 1.838 64.860 63.100 -0.129 0.000 0.843 44 P CB -0.597 31.073 31.700 -0.050 0.000 0.787 45 H N -2.559 116.497 119.070 -0.023 0.000 2.559 45 H HA 0.140 4.696 4.556 0.000 0.000 0.273 45 H C 1.362 176.682 175.328 -0.014 0.000 1.000 45 H CA 0.626 56.664 56.048 -0.017 0.000 1.195 45 H CB -0.484 29.268 29.762 -0.016 0.000 1.368 45 H HN -0.069 nan 8.280 nan 0.000 0.592 46 R N 0.770 121.112 120.500 -0.264 0.000 2.362 46 R HA 0.173 4.513 4.340 0.000 0.000 0.227 46 R C -0.125 176.134 176.300 -0.068 0.000 0.905 46 R CA -0.031 55.996 56.100 -0.122 0.000 1.067 46 R CB 0.273 30.453 30.300 -0.199 0.000 1.078 46 R HN 0.472 nan 8.270 nan 0.000 0.516 47 E N 1.022 121.181 120.200 -0.067 0.000 2.349 47 E HA 0.122 4.472 4.350 0.000 0.000 0.265 47 E C -0.210 176.390 176.600 0.000 0.000 1.064 47 E CA -0.045 56.334 56.400 -0.036 0.000 0.886 47 E CB 0.927 30.598 29.700 -0.048 0.000 1.036 47 E HN -0.167 nan 8.360 nan 0.000 0.413 48 T N 3.792 118.360 114.554 0.023 0.000 2.916 48 T HA 0.141 4.491 4.350 0.000 0.000 0.303 48 T C -2.242 172.456 174.700 -0.003 0.000 1.025 48 T CA -0.947 61.180 62.100 0.046 0.000 1.142 48 T CB 0.305 69.250 68.868 0.128 0.000 0.947 48 T HN 0.123 nan 8.240 nan 0.000 0.544 49 P HA 0.099 nan 4.420 nan 0.000 0.262 49 P C 0.301 177.574 177.300 -0.045 0.000 1.182 49 P CA 0.400 63.495 63.100 -0.007 0.000 0.761 49 P CB 0.310 32.017 31.700 0.012 0.000 0.795 50 Q N -0.046 119.724 119.800 -0.051 0.000 2.324 50 Q HA -0.143 4.198 4.340 0.000 0.000 0.200 50 Q C -0.683 175.239 176.000 -0.129 0.000 0.645 50 Q CA 1.098 56.858 55.803 -0.072 0.000 1.377 50 Q CB -1.848 26.853 28.738 -0.062 0.000 1.486 50 Q HN 0.287 nan 8.270 nan 0.000 0.796 51 V N 1.544 121.366 119.914 -0.154 0.000 2.357 51 V HA 0.543 4.663 4.120 0.000 0.000 0.281 51 V C 0.260 176.294 176.094 -0.101 0.000 1.015 51 V CA -0.090 62.090 62.300 -0.200 0.000 0.827 51 V CB 1.519 33.098 31.823 -0.408 0.000 1.018 51 V HN 0.328 nan 8.190 nan 0.000 0.432 52 S N 3.933 119.589 115.700 -0.073 0.000 2.645 52 S HA 0.609 5.079 4.470 0.000 0.000 0.266 52 S C 1.514 176.085 174.600 -0.048 0.000 1.258 52 S CA 0.147 58.316 58.200 -0.053 0.000 0.990 52 S CB 1.774 64.948 63.200 -0.043 0.000 0.967 52 S HN 0.970 nan 8.310 nan 0.000 0.556 53 A N 1.440 124.231 122.820 -0.048 0.000 1.908 53 A HA 0.110 4.430 4.320 0.000 0.000 0.218 53 A C 2.400 179.954 177.584 -0.051 0.000 1.181 53 A CA 1.891 53.900 52.037 -0.048 0.000 0.627 53 A CB -1.736 17.231 19.000 -0.055 0.000 0.818 53 A HN 1.388 nan 8.150 nan 0.000 0.445 54 A N -0.912 121.879 122.820 -0.050 0.000 1.933 54 A HA -0.223 4.097 4.320 0.000 0.000 0.218 54 A C 2.108 179.651 177.584 -0.068 0.000 1.175 54 A CA 1.748 53.753 52.037 -0.053 0.000 0.628 54 A CB -0.490 18.487 19.000 -0.039 0.000 0.814 54 A HN 0.668 nan 8.150 nan 0.000 0.444 55 Q N -1.017 118.749 119.800 -0.056 0.000 2.172 55 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 55 Q C 2.337 178.269 176.000 -0.113 0.000 0.964 55 Q CA 0.957 56.725 55.803 -0.059 0.000 0.855 55 Q CB -0.074 28.661 28.738 -0.005 0.000 0.918 55 Q HN 0.611 nan 8.270 nan 0.000 0.444 56 R N 0.158 120.620 120.500 -0.064 0.000 2.081 56 R HA -0.141 4.199 4.340 0.000 0.000 0.235 56 R C 2.273 178.508 176.300 -0.109 0.000 1.131 56 R CA 1.002 57.077 56.100 -0.040 0.000 0.960 56 R CB -0.346 29.961 30.300 0.011 0.000 0.856 56 R HN 0.183 nan 8.270 nan 0.000 0.436 57 L N 1.036 122.190 121.223 -0.114 0.000 2.046 57 L HA 0.010 4.350 4.340 0.000 0.000 0.208 57 L C 1.074 177.820 176.870 -0.208 0.000 1.077 57 L CA 1.392 56.149 54.840 -0.139 0.000 0.747 57 L CB -0.715 41.282 42.059 -0.102 0.000 0.896 57 L HN 0.076 nan 8.230 nan 0.000 0.432 61 E N 0.820 120.887 120.200 -0.222 0.000 2.110 61 E HA -0.169 4.182 4.350 0.000 0.000 0.193 61 E C 2.162 178.684 176.600 -0.130 0.000 0.988 61 E CA 1.216 57.521 56.400 -0.159 0.000 0.804 61 E CB -0.026 29.591 29.700 -0.139 0.000 0.745 61 E HN 0.359 nan 8.360 nan 0.000 0.458 62 R N 0.481 120.888 120.500 -0.156 0.000 2.092 62 R HA -0.020 4.320 4.340 0.000 0.000 0.231 62 R C 2.173 178.431 176.300 -0.070 0.000 1.119 62 R CA 1.160 57.205 56.100 -0.093 0.000 0.970 62 R CB -0.839 29.404 30.300 -0.095 0.000 0.864 62 R HN 0.163 nan 8.270 nan 0.000 0.440 63 A N 0.897 123.656 122.820 -0.101 0.000 1.969 63 A HA -0.098 4.222 4.320 0.000 0.000 0.218 63 A C 2.143 179.689 177.584 -0.062 0.000 1.169 63 A CA 1.728 53.720 52.037 -0.075 0.000 0.635 63 A CB -0.342 18.591 19.000 -0.111 0.000 0.810 63 A HN 0.214 nan 8.150 nan 0.000 0.445 64 V N -3.720 116.145 119.914 -0.082 0.000 3.650 64 V HA 0.580 4.700 4.120 0.000 0.000 0.271 64 V C 1.081 177.152 176.094 -0.038 0.000 1.281 64 V CA -0.023 62.242 62.300 -0.059 0.000 1.120 64 V CB -1.226 30.550 31.823 -0.078 0.000 0.856 64 V HN 0.561 nan 8.190 nan 0.000 0.443 65 A N 1.175 123.973 122.820 -0.037 0.000 2.524 65 A HA 0.492 4.812 4.320 0.000 0.000 0.250 65 A C 1.655 179.234 177.584 -0.008 0.000 1.078 65 A CA 0.798 52.823 52.037 -0.021 0.000 0.761 65 A CB -0.841 18.149 19.000 -0.017 0.000 1.012 65 A HN 1.983 nan 8.150 nan 0.000 0.500 66 G N 1.117 109.914 108.800 -0.004 0.000 2.179 66 G HA2 -0.163 3.797 3.960 0.000 0.000 0.260 66 G HA3 -0.163 3.797 3.960 0.000 0.000 0.260 66 G C 0.112 175.015 174.900 0.005 0.000 0.977 66 G CA 0.238 45.340 45.100 0.003 0.000 0.641 66 G HN 1.514 nan 8.290 nan 0.000 0.533 67 V N 1.968 121.882 119.914 0.001 0.000 2.328 67 V HA 0.528 4.648 4.120 0.000 0.000 0.278 67 V C 0.331 176.429 176.094 0.005 0.000 1.021 67 V CA -0.677 61.626 62.300 0.005 0.000 0.838 67 V CB 1.383 33.209 31.823 0.005 0.000 0.999 67 V HN 0.520 nan 8.190 nan 0.000 0.447 68 E N 4.843 125.048 120.200 0.009 0.000 2.398 68 E HA 0.365 4.715 4.350 0.000 0.000 0.263 68 E C 0.576 177.184 176.600 0.013 0.000 1.046 68 E CA -0.436 55.970 56.400 0.010 0.000 0.908 68 E CB 0.132 29.839 29.700 0.011 0.000 0.963 68 E HN 0.549 nan 8.360 nan 0.000 0.431 69 R N -0.344 120.165 120.500 0.014 0.000 3.749 69 R HA -0.176 4.164 4.340 0.000 0.000 0.476 69 R C -0.435 175.876 176.300 0.019 0.000 0.814 69 R CA 1.310 57.421 56.100 0.018 0.000 1.494 69 R CB -1.848 28.463 30.300 0.019 0.000 2.164 69 R HN 0.554 nan 8.270 nan 0.000 0.473 70 L N 1.982 123.213 121.223 0.012 0.000 2.287 70 L HA 0.494 4.834 4.340 0.000 0.000 0.287 70 L C 0.739 177.604 176.870 -0.008 0.000 1.022 70 L CA -0.434 54.411 54.840 0.009 0.000 0.814 70 L CB 1.736 43.799 42.059 0.008 0.000 1.217 70 L HN 0.155 nan 8.230 nan 0.000 0.420 71 T N -0.043 114.504 114.554 -0.011 0.000 2.742 71 T HA 0.675 5.025 4.350 0.000 0.000 0.282 71 T C -0.783 173.887 174.700 -0.050 0.000 1.025 71 T CA -0.795 61.289 62.100 -0.027 0.000 1.020 71 T CB 2.331 71.193 68.868 -0.011 0.000 1.317 71 T HN 0.231 nan 8.240 nan 0.000 0.538 72 V N 0.584 120.461 119.914 -0.061 0.000 2.656 72 V HA 0.639 4.760 4.120 0.000 0.000 0.307 72 V C -1.703 174.358 176.094 -0.054 0.000 1.051 72 V CA -0.656 61.594 62.300 -0.085 0.000 0.893 72 V CB 1.756 33.506 31.823 -0.122 0.000 0.999 72 V HN 1.076 nan 8.190 nan 0.000 0.426 73 D N 7.504 127.878 120.400 -0.044 0.000 2.462 73 D HA 0.515 5.155 4.640 0.000 0.000 0.245 73 D C -2.109 174.172 176.300 -0.033 0.000 1.122 73 D CA -1.867 52.116 54.000 -0.027 0.000 0.864 73 D CB 2.544 43.340 40.800 -0.006 0.000 1.098 73 D HN 0.437 nan 8.370 nan 0.000 0.541 74 P HA 0.044 nan 4.420 nan 0.000 0.257 74 P C 1.089 178.367 177.300 -0.037 0.000 1.281 74 P CA -0.073 63.002 63.100 -0.041 0.000 0.826 74 P CB 0.170 31.842 31.700 -0.047 0.000 1.237 75 R N 1.156 121.638 120.500 -0.031 0.000 2.117 75 R HA -0.165 4.175 4.340 0.000 0.000 0.243 75 R C 1.596 177.872 176.300 -0.040 0.000 1.143 75 R CA 1.458 57.539 56.100 -0.032 0.000 0.968 75 R CB -1.200 29.084 30.300 -0.026 0.000 0.863 75 R HN 0.151 nan 8.270 nan 0.000 0.444 76 E N 0.895 121.070 120.200 -0.042 0.000 2.110 76 E HA -0.114 4.236 4.350 0.000 0.000 0.193 76 E C 2.140 178.702 176.600 -0.062 0.000 0.988 76 E CA 1.358 57.724 56.400 -0.056 0.000 0.804 76 E CB -0.069 29.594 29.700 -0.061 0.000 0.745 76 E HN 0.457 nan 8.360 nan 0.000 0.458 77 L N 0.495 121.685 121.223 -0.055 0.000 2.217 77 L HA -0.136 4.204 4.340 0.000 0.000 0.211 77 L C 2.147 178.985 176.870 -0.052 0.000 1.107 77 L CA 0.757 55.563 54.840 -0.057 0.000 0.783 77 L CB -0.277 41.751 42.059 -0.052 0.000 0.919 77 L HN 0.057 nan 8.230 nan 0.000 0.442 78 Q N 0.139 119.911 119.800 -0.047 0.000 2.515 78 Q HA -0.003 4.337 4.340 0.000 0.000 0.212 78 Q C 0.433 176.407 176.000 -0.044 0.000 0.970 78 Q CA 0.412 56.190 55.803 -0.042 0.000 0.941 78 Q CB 0.070 28.786 28.738 -0.036 0.000 0.998 78 Q HN 0.478 nan 8.270 nan 0.000 0.518 79 R N 0.687 121.155 120.500 -0.052 0.000 2.553 79 R HA 0.040 4.380 4.340 0.000 0.000 0.263 79 R C 0.616 176.881 176.300 -0.059 0.000 1.066 79 R CA 0.018 56.084 56.100 -0.056 0.000 1.135 79 R CB 0.510 30.769 30.300 -0.068 0.000 1.148 79 R HN 0.150 nan 8.270 nan 0.000 0.558 80 D N -0.230 120.136 120.400 -0.058 0.000 2.224 80 D HA -0.057 4.583 4.640 0.000 0.000 0.205 80 D C -0.024 176.235 176.300 -0.068 0.000 0.965 80 D CA 1.343 55.309 54.000 -0.056 0.000 0.852 80 D CB 0.355 41.127 40.800 -0.048 0.000 0.947 80 D HN -0.009 nan 8.370 nan 0.000 0.494 81 K N -0.687 119.661 120.400 -0.086 0.000 2.499 81 K HA 0.426 4.746 4.320 0.000 0.000 0.277 81 K C -2.776 173.743 176.600 -0.135 0.000 1.025 81 K CA -2.170 54.053 56.287 -0.106 0.000 0.900 81 K CB 0.755 33.190 32.500 -0.108 0.000 1.494 81 K HN -0.176 nan 8.250 nan 0.000 0.442 82 P HA 0.089 nan 4.420 nan 0.000 0.269 82 P C -0.683 176.470 177.300 -0.245 0.000 1.211 82 P CA 0.263 63.251 63.100 -0.187 0.000 0.781 82 P CB 0.475 32.058 31.700 -0.194 0.000 0.877 83 S N -0.086 115.475 115.700 -0.232 0.000 2.600 83 S HA 0.464 4.935 4.470 0.000 0.000 0.300 83 S C -0.895 173.564 174.600 -0.236 0.000 1.087 83 S CA -0.494 57.557 58.200 -0.249 0.000 0.965 83 S CB 0.656 63.779 63.200 -0.128 0.000 1.089 83 S HN 0.258 nan 8.310 nan 0.000 0.496 84 Y N 0.934 121.168 120.300 -0.110 0.000 2.309 84 Y HA 0.113 4.663 4.550 0.000 0.000 0.327 84 Y C 2.160 178.030 175.900 -0.051 0.000 1.172 84 Y CA -0.372 57.672 58.100 -0.094 0.000 1.280 84 Y CB 0.621 39.034 38.460 -0.079 0.000 1.234 84 Y HN 0.691 nan 8.280 nan 0.000 0.512 85 T N 2.718 117.331 114.554 0.098 0.000 2.699 85 T HA -0.263 4.087 4.350 0.000 0.000 0.268 85 T C 1.865 176.663 174.700 0.163 0.000 1.036 85 T CA 1.707 63.844 62.100 0.062 0.000 1.147 85 T CB -0.228 68.638 68.868 -0.003 0.000 0.862 85 T HN 0.645 nan 8.240 nan 0.000 0.446 86 I N 1.783 122.496 120.570 0.238 0.000 2.264 86 I HA -0.173 3.997 4.170 0.000 0.000 0.248 86 I C 1.708 177.911 176.117 0.144 0.000 1.111 86 I CA 1.541 62.974 61.300 0.221 0.000 1.382 86 I CB -0.379 37.768 38.000 0.245 0.000 1.060 86 I HN 0.114 nan 8.210 nan 0.000 0.418 87 D N -0.360 120.132 120.400 0.152 0.000 2.117 87 D HA -0.140 4.500 4.640 0.000 0.000 0.198 87 D C 2.146 178.460 176.300 0.024 0.000 0.982 87 D CA 1.895 55.945 54.000 0.082 0.000 0.828 87 D CB -0.457 40.397 40.800 0.091 0.000 0.967 87 D HN 0.343 nan 8.370 nan 0.000 0.464 88 T N 1.706 116.278 114.554 0.029 0.000 2.684 88 T HA -0.147 4.203 4.350 0.000 0.000 0.267 88 T C 1.955 176.655 174.700 -0.001 0.000 1.036 88 T CA 0.499 62.603 62.100 0.005 0.000 1.148 88 T CB -0.344 68.528 68.868 0.007 0.000 0.863 88 T HN -0.002 nan 8.240 nan 0.000 0.436 89 L N 1.441 122.677 121.223 0.022 0.000 2.012 89 L HA -0.074 4.266 4.340 0.000 0.000 0.210 89 L C 2.350 179.140 176.870 -0.133 0.000 1.073 89 L CA 1.795 56.638 54.840 0.004 0.000 0.748 89 L CB -0.698 41.417 42.059 0.093 0.000 0.891 89 L HN 0.306 nan 8.230 nan 0.000 0.431 90 E N -1.582 118.489 120.200 -0.215 0.000 2.106 90 E HA -0.209 4.141 4.350 0.000 0.000 0.192 90 E C 2.254 178.744 176.600 -0.183 0.000 0.984 90 E CA 1.203 57.383 56.400 -0.367 0.000 0.806 90 E CB -0.214 29.318 29.700 -0.279 0.000 0.750 90 E HN 0.514 nan 8.360 nan 0.000 0.458 91 S N 0.452 116.093 115.700 -0.098 0.000 2.368 91 S HA -0.132 4.338 4.470 0.000 0.000 0.225 91 S C 2.153 176.721 174.600 -0.053 0.000 1.030 91 S CA 0.985 59.149 58.200 -0.061 0.000 0.999 91 S CB -0.114 63.063 63.200 -0.038 0.000 0.844 91 S HN 0.071 nan 8.310 nan 0.000 0.459 92 V N 2.192 122.078 119.914 -0.048 0.000 2.270 92 V HA -0.089 4.031 4.120 0.000 0.000 0.245 92 V C 2.749 178.822 176.094 -0.035 0.000 1.043 92 V CA 2.171 64.454 62.300 -0.028 0.000 1.014 92 V CB -0.811 31.008 31.823 -0.007 0.000 0.645 92 V HN 0.446 nan 8.190 nan 0.000 0.447 93 R N 1.307 121.770 120.500 -0.063 0.000 2.127 93 R HA -0.096 4.244 4.340 0.000 0.000 0.238 93 R C 2.005 178.277 176.300 -0.046 0.000 1.134 93 R CA 1.799 57.867 56.100 -0.053 0.000 0.975 93 R CB -1.002 29.248 30.300 -0.083 0.000 0.865 93 R HN 0.458 nan 8.270 nan 0.000 0.447 94 A N 0.393 123.175 122.820 -0.063 0.000 2.070 94 A HA -0.123 4.197 4.320 0.000 0.000 0.220 94 A C 1.465 179.036 177.584 -0.023 0.000 1.159 94 A CA 1.613 53.624 52.037 -0.042 0.000 0.656 94 A CB -0.313 18.659 19.000 -0.047 0.000 0.800 94 A HN 0.592 nan 8.150 nan 0.000 0.453 95 E N -0.825 119.364 120.200 -0.019 0.000 2.474 95 E HA 0.268 4.618 4.350 0.000 0.000 0.195 95 E C -0.196 176.403 176.600 -0.002 0.000 1.039 95 E CA -0.325 56.069 56.400 -0.009 0.000 0.881 95 E CB 0.171 29.866 29.700 -0.008 0.000 0.970 95 E HN 0.540 nan 8.360 nan 0.000 0.486 96 L N 0.759 121.981 121.223 -0.002 0.000 2.387 96 L HA 0.518 4.858 4.340 0.000 0.000 0.266 96 L C 0.367 177.241 176.870 0.006 0.000 1.059 96 L CA -1.145 53.699 54.840 0.006 0.000 0.801 96 L CB 0.801 42.865 42.059 0.007 0.000 1.223 96 L HN -0.046 nan 8.230 nan 0.000 0.456 97 A N 0.479 123.305 122.820 0.011 0.000 2.351 97 A HA 0.499 4.819 4.320 0.000 0.000 0.257 97 A C 1.083 178.672 177.584 0.009 0.000 1.087 97 A CA 0.306 52.350 52.037 0.011 0.000 0.798 97 A CB 0.718 19.727 19.000 0.016 0.000 1.033 97 A HN 0.927 nan 8.150 nan 0.000 0.488 98 A N 1.054 123.879 122.820 0.007 0.000 1.948 98 A HA -0.171 4.149 4.320 0.000 0.000 0.220 98 A C 1.429 179.014 177.584 0.002 0.000 1.177 98 A CA 2.040 54.079 52.037 0.004 0.000 0.636 98 A CB -0.485 18.517 19.000 0.004 0.000 0.815 98 A HN 0.887 nan 8.150 nan 0.000 0.449 99 D N -0.471 119.935 120.400 0.010 0.000 2.339 99 D HA 0.018 4.659 4.640 0.000 0.000 0.217 99 D C -0.772 175.542 176.300 0.023 0.000 1.050 99 D CA -0.209 53.800 54.000 0.015 0.000 0.856 99 D CB -0.396 40.417 40.800 0.023 0.000 0.922 99 D HN 0.203 nan 8.370 nan 0.000 0.518 100 D N 1.568 121.979 120.400 0.019 0.000 2.382 100 D HA 0.103 4.743 4.640 0.000 0.000 0.245 100 D C 0.245 176.550 176.300 0.007 0.000 1.120 100 D CA 0.209 54.229 54.000 0.033 0.000 0.890 100 D CB 0.968 41.788 40.800 0.032 0.000 1.201 100 D HN 0.192 nan 8.370 nan 0.000 0.433 101 Q N 1.230 121.056 119.800 0.043 0.000 2.303 101 Q HA 0.438 4.778 4.340 0.000 0.000 0.257 101 Q C -0.697 175.213 176.000 -0.150 0.000 0.941 101 Q CA -0.827 54.929 55.803 -0.079 0.000 0.931 101 Q CB 1.958 30.734 28.738 0.062 0.000 1.215 101 Q HN 0.218 nan 8.270 nan 0.000 0.437 102 L N 3.571 124.590 121.223 -0.341 0.000 2.313 102 L HA 0.574 4.914 4.340 0.000 0.000 0.283 102 L C -1.542 175.098 176.870 -0.384 0.000 1.013 102 L CA -0.138 54.590 54.840 -0.187 0.000 0.816 102 L CB 0.630 42.639 42.059 -0.083 0.000 1.236 102 L HN 0.461 nan 8.230 nan 0.000 0.419 106 I N 0.920 121.553 120.570 0.106 0.000 2.802 106 I HA 0.932 5.102 4.170 0.000 0.000 0.298 106 I C 0.304 176.527 176.117 0.176 0.000 1.176 106 I CA -0.750 60.669 61.300 0.199 0.000 1.025 106 I CB 2.270 40.430 38.000 0.268 0.000 1.243 106 I HN 0.737 nan 8.210 nan 0.000 0.424 107 G N 2.631 111.567 108.800 0.226 0.000 2.539 107 G HA2 0.062 4.022 3.960 0.000 0.000 0.258 107 G HA3 0.062 4.022 3.960 0.000 0.000 0.258 107 G C 0.188 175.272 174.900 0.305 0.000 1.202 107 G CA -0.475 44.769 45.100 0.241 0.000 0.851 107 G HN 1.021 nan 8.290 nan 0.000 0.556 108 W N 1.236 122.642 121.300 0.176 0.000 2.317 108 W HA -0.148 4.512 4.660 0.000 0.000 0.318 108 W C 1.350 178.021 176.519 0.254 0.000 1.227 108 W CA 1.903 59.396 57.345 0.246 0.000 1.269 108 W CB -0.038 29.549 29.460 0.211 0.000 1.155 108 W HN 0.568 nan 8.180 nan 0.000 0.484 109 D N 0.487 121.016 120.400 0.216 0.000 2.149 109 D HA -0.163 4.478 4.640 0.000 0.000 0.198 109 D C 2.309 178.620 176.300 0.019 0.000 0.990 109 D CA 1.969 56.010 54.000 0.069 0.000 0.839 109 D CB -0.647 40.248 40.800 0.159 0.000 0.948 109 D HN 0.218 nan 8.370 nan 0.000 0.460 110 A N 0.552 123.447 122.820 0.126 0.000 1.930 110 A HA -0.160 4.160 4.320 0.000 0.000 0.217 110 A C 2.035 179.677 177.584 0.097 0.000 1.175 110 A CA 0.810 52.970 52.037 0.204 0.000 0.627 110 A CB -0.859 18.331 19.000 0.318 0.000 0.815 110 A HN 0.232 nan 8.150 nan 0.000 0.443 111 F N 0.528 120.387 119.950 -0.152 0.000 2.134 111 F HA -0.189 4.339 4.527 0.000 0.000 0.299 111 F C 2.235 177.761 175.800 -0.457 0.000 1.097 111 F CA 1.330 59.129 58.000 -0.335 0.000 1.264 111 F CB -0.686 38.141 39.000 -0.288 0.000 1.001 111 F HN 0.271 nan 8.300 nan 0.000 0.479 112 C N 0.598 119.527 119.300 -0.617 0.000 2.430 112 C HA 0.021 4.481 4.460 0.000 0.000 0.288 112 C C 2.607 177.290 174.990 -0.512 0.000 1.448 112 C CA 1.214 59.832 59.018 -0.666 0.000 1.784 112 C CB -2.011 25.411 27.740 -0.530 0.000 1.776 112 C HN 0.697 nan 8.230 nan 0.000 0.547 113 G N -0.877 107.680 108.800 -0.405 0.000 3.393 113 G HA2 0.194 4.154 3.960 0.000 0.000 0.255 113 G HA3 0.194 4.154 3.960 0.000 0.000 0.255 113 G C 1.149 175.775 174.900 -0.458 0.000 1.097 113 G CA -0.082 44.847 45.100 -0.284 0.000 0.780 113 G HN 0.380 nan 8.290 nan 0.000 0.540 114 L N 1.463 122.170 121.223 -0.859 0.000 2.051 114 L HA -0.006 4.334 4.340 0.000 0.000 0.214 114 L C -0.201 176.080 176.870 -0.982 0.000 1.076 114 L CA 2.071 56.156 54.840 -1.259 0.000 0.758 114 L CB -0.540 40.861 42.059 -1.096 0.000 0.890 114 L HN 0.052 nan 8.230 nan 0.000 0.433 115 P HA -0.121 nan 4.420 nan 0.000 0.226 115 P C 1.295 178.041 177.300 -0.923 0.000 1.146 115 P CA 1.738 63.797 63.100 -1.735 0.000 0.773 115 P CB -0.301 30.607 31.700 -1.321 0.000 0.772 116 T N -7.004 107.307 114.554 -0.405 0.000 3.065 116 T HA -0.002 4.349 4.350 0.000 0.000 0.252 116 T C 0.420 175.232 174.700 0.188 0.000 1.099 116 T CA -0.295 61.763 62.100 -0.070 0.000 1.063 116 T CB -0.482 68.397 68.868 0.018 0.000 0.948 116 T HN -0.144 nan 8.240 nan 0.000 0.506 117 W N 2.782 124.030 121.300 -0.087 0.000 2.158 117 W HA 0.383 5.043 4.660 0.000 0.000 0.339 117 W C 0.740 177.319 176.519 0.100 0.000 1.294 117 W CA -1.591 55.785 57.345 0.052 0.000 1.231 117 W CB -0.405 29.114 29.460 0.099 0.000 1.143 117 W HN 0.259 nan 8.180 nan 0.000 0.571 118 H N 2.972 122.125 119.070 0.138 0.000 3.091 118 H HA 0.075 4.631 4.556 0.000 0.000 0.289 118 H C 0.794 176.146 175.328 0.040 0.000 0.995 118 H CA 0.702 56.676 56.048 -0.124 0.000 1.461 118 H CB 0.138 29.438 29.762 -0.770 0.000 1.510 118 H HN 0.485 nan 8.280 nan 0.000 0.546 119 R N 3.403 123.738 120.500 -0.274 0.000 3.422 119 R HA -0.222 4.118 4.340 0.000 0.000 0.267 119 R C 1.205 177.504 176.300 -0.002 0.000 1.074 119 R CA 0.676 56.666 56.100 -0.184 0.000 0.718 119 R CB -1.719 28.442 30.300 -0.231 0.000 1.157 119 R HN 0.859 nan 8.270 nan 0.000 0.440 120 W N 0.257 121.540 121.300 -0.028 0.000 2.325 120 W HA -0.225 4.435 4.660 0.000 0.000 0.299 120 W C 0.776 177.266 176.519 -0.049 0.000 1.215 120 W CA 1.726 59.065 57.345 -0.008 0.000 1.244 120 W CB -0.701 28.709 29.460 -0.083 0.000 1.140 120 W HN 0.310 nan 8.180 nan 0.000 0.523 121 E N 0.879 120.520 120.200 -0.931 0.000 2.409 121 E HA -0.016 4.334 4.350 0.000 0.000 0.198 121 E C 2.370 178.734 176.600 -0.393 0.000 1.024 121 E CA 1.074 56.956 56.400 -0.862 0.000 0.861 121 E CB -0.190 28.920 29.700 -0.984 0.000 0.788 121 E HN 0.357 nan 8.360 nan 0.000 0.521 122 A N 0.477 123.149 122.820 -0.246 0.000 2.238 122 A HA 0.092 4.412 4.320 0.000 0.000 0.210 122 A C 1.929 179.458 177.584 -0.092 0.000 1.179 122 A CA -0.064 51.880 52.037 -0.154 0.000 0.827 122 A CB -0.119 18.836 19.000 -0.075 0.000 0.856 122 A HN 0.097 nan 8.150 nan 0.000 0.488 123 L N -0.508 120.712 121.223 -0.005 0.000 1.989 123 L HA -0.202 4.139 4.340 0.000 0.000 0.211 123 L C 2.121 178.983 176.870 -0.013 0.000 1.071 123 L CA 1.368 56.259 54.840 0.085 0.000 0.749 123 L CB -0.685 41.461 42.059 0.145 0.000 0.890 123 L HN 0.352 nan 8.230 nan 0.000 0.431 124 L N -0.204 120.978 121.223 -0.069 0.000 2.642 124 L HA -0.183 4.158 4.340 0.000 0.000 0.236 124 L C 1.625 178.369 176.870 -0.209 0.000 1.169 124 L CA 0.323 55.099 54.840 -0.107 0.000 0.851 124 L CB -0.626 41.390 42.059 -0.072 0.000 0.968 124 L HN 0.273 nan 8.230 nan 0.000 0.453 125 D N -0.989 119.210 120.400 -0.335 0.000 2.224 125 D HA -0.120 4.520 4.640 0.000 0.000 0.205 125 D C 1.819 177.777 176.300 -0.571 0.000 0.965 125 D CA 1.155 54.849 54.000 -0.510 0.000 0.852 125 D CB 0.081 40.430 40.800 -0.751 0.000 0.947 125 D HN 0.399 nan 8.370 nan 0.000 0.494 126 H N -1.783 117.233 119.070 -0.090 0.000 2.827 126 H HA 0.336 4.892 4.556 0.000 0.000 0.269 126 H C 0.768 176.003 175.328 -0.154 0.000 1.031 126 H CA 0.095 56.084 56.048 -0.099 0.000 1.202 126 H CB 0.230 29.963 29.762 -0.049 0.000 1.511 126 H HN 0.217 nan 8.280 nan 0.000 0.517 127 C N -0.655 118.568 119.300 -0.128 0.000 3.284 127 C HA 0.498 4.958 4.460 0.000 0.000 0.348 127 C C -0.675 174.126 174.990 -0.316 0.000 1.448 127 C CA -1.004 57.871 59.018 -0.237 0.000 1.223 127 C CB 2.271 29.968 27.740 -0.072 0.000 1.588 127 C HN 0.267 nan 8.230 nan 0.000 0.451 128 H N 0.053 119.011 119.070 -0.187 0.000 2.502 128 H HA 0.671 5.227 4.556 0.000 0.000 0.338 128 H C -0.656 174.642 175.328 -0.050 0.000 1.155 128 H CA -0.278 55.696 56.048 -0.124 0.000 1.237 128 H CB 1.584 31.251 29.762 -0.158 0.000 1.534 128 H HN 0.611 nan 8.280 nan 0.000 0.523 129 I N 2.527 123.152 120.570 0.091 0.000 2.362 129 I HA 0.129 4.299 4.170 0.000 0.000 0.289 129 I C -0.265 175.809 176.117 -0.070 0.000 0.994 129 I CA -0.761 60.547 61.300 0.015 0.000 1.158 129 I CB 1.602 39.596 38.000 -0.010 0.000 1.315 129 I HN 0.079 nan 8.210 nan 0.000 0.451 130 V N 7.529 127.401 119.914 -0.071 0.000 2.347 130 V HA 0.284 4.404 4.120 0.000 0.000 0.280 130 V C 0.053 176.043 176.094 -0.174 0.000 1.021 130 V CA -0.659 61.569 62.300 -0.120 0.000 0.847 130 V CB 1.666 33.387 31.823 -0.170 0.000 0.990 130 V HN 0.372 nan 8.190 nan 0.000 0.444 131 V N 6.383 126.105 119.914 -0.318 0.000 2.383 131 V HA 0.331 4.452 4.120 0.000 0.000 0.275 131 V C -0.080 176.037 176.094 0.039 0.000 1.036 131 V CA -0.562 61.596 62.300 -0.237 0.000 0.889 131 V CB 1.474 32.928 31.823 -0.615 0.000 0.985 131 V HN 0.657 nan 8.190 nan 0.000 0.459 132 L N 6.212 127.494 121.223 0.100 0.000 2.278 132 L HA 0.395 4.735 4.340 0.000 0.000 0.287 132 L C 0.096 177.077 176.870 0.185 0.000 1.072 132 L CA 0.584 55.490 54.840 0.111 0.000 0.819 132 L CB 0.608 42.689 42.059 0.037 0.000 1.176 132 L HN 0.689 nan 8.230 nan 0.000 0.435 133 Q N 5.570 125.470 119.800 0.166 0.000 2.274 133 Q HA 0.614 4.954 4.340 0.000 0.000 0.260 133 Q C -0.773 175.130 176.000 -0.162 0.000 0.974 133 Q CA -0.703 55.172 55.803 0.119 0.000 0.876 133 Q CB 2.324 31.168 28.738 0.177 0.000 1.297 133 Q HN 0.703 nan 8.270 nan 0.000 0.446 134 R N 0.748 121.114 120.500 -0.223 0.000 2.836 134 R HA 0.510 4.850 4.340 0.000 0.000 0.269 134 R C -2.425 173.724 176.300 -0.252 0.000 1.010 134 R CA -1.864 53.904 56.100 -0.553 0.000 0.930 134 R CB 0.335 30.450 30.300 -0.309 0.000 1.218 134 R HN 0.159 nan 8.270 nan 0.000 0.473 135 P HA -0.236 nan 4.420 nan 0.000 0.219 135 P C -0.398 176.958 177.300 0.094 0.000 1.151 135 P CA 1.720 64.923 63.100 0.171 0.000 0.850 135 P CB 0.005 31.773 31.700 0.113 0.000 0.784 136 D N -0.817 119.600 120.400 0.028 0.000 2.500 136 D HA 0.502 5.142 4.640 0.000 0.000 0.219 136 D C -0.869 175.467 176.300 0.059 0.000 1.137 136 D CA -0.363 53.664 54.000 0.045 0.000 0.946 136 D CB -0.454 40.370 40.800 0.040 0.000 1.022 136 D HN 0.035 nan 8.370 nan 0.000 0.518 137 A N 3.189 126.035 122.820 0.043 0.000 2.590 137 A HA 0.370 4.690 4.320 0.000 0.000 0.296 137 A C -1.639 175.916 177.584 -0.049 0.000 1.050 137 A CA -1.020 51.029 52.037 0.021 0.000 0.697 137 A CB 1.034 19.966 19.000 -0.113 0.000 1.277 137 A HN 0.451 nan 8.150 nan 0.000 0.411 138 D N 1.616 122.043 120.400 0.044 0.000 2.456 138 D HA 0.213 4.854 4.640 0.000 0.000 0.219 138 D C 0.064 176.345 176.300 -0.032 0.000 1.126 138 D CA -0.164 53.872 54.000 0.059 0.000 0.890 138 D CB 1.407 42.315 40.800 0.180 0.000 1.025 138 D HN 0.315 nan 8.370 nan 0.000 0.511 139 S N 3.126 118.686 115.700 -0.233 0.000 3.806 139 S HA -0.031 4.439 4.470 0.000 0.000 0.218 139 S C -0.200 174.372 174.600 -0.047 0.000 1.146 139 S CA -0.334 57.651 58.200 -0.359 0.000 1.030 139 S CB -0.967 62.043 63.200 -0.317 0.000 1.617 139 S HN 0.570 nan 8.310 nan 0.000 0.487 140 E N 2.353 122.701 120.200 0.246 0.000 2.683 140 E HA 0.267 4.617 4.350 0.000 0.000 0.389 140 E C -3.008 173.835 176.600 0.406 0.000 1.040 140 E CA -1.506 55.054 56.400 0.267 0.000 0.739 140 E CB 0.316 30.105 29.700 0.148 0.000 1.597 140 E HN 0.297 nan 8.360 nan 0.000 0.381 141 P HA 0.182 nan 4.420 nan 0.000 0.272 141 P C -1.995 175.352 177.300 0.078 0.000 1.223 141 P CA -0.839 62.395 63.100 0.224 0.000 0.784 141 P CB 0.101 31.956 31.700 0.259 0.000 0.923 142 P HA 0.069 nan 4.420 nan 0.000 0.272 142 P C 0.808 178.081 177.300 -0.046 0.000 1.230 142 P CA -0.042 63.023 63.100 -0.057 0.000 0.788 142 P CB 0.909 32.528 31.700 -0.135 0.000 0.949 143 E N 1.835 122.017 120.200 -0.030 0.000 2.171 143 E HA -0.205 4.145 4.350 0.000 0.000 0.197 143 E C 1.810 178.393 176.600 -0.028 0.000 0.997 143 E CA 2.151 58.544 56.400 -0.013 0.000 0.810 143 E CB -0.810 28.884 29.700 -0.009 0.000 0.738 143 E HN 0.480 nan 8.360 nan 0.000 0.467 144 S N -0.476 115.176 115.700 -0.079 0.000 2.440 144 S HA -0.154 4.316 4.470 0.000 0.000 0.238 144 S C 1.787 176.330 174.600 -0.096 0.000 1.010 144 S CA 1.249 59.382 58.200 -0.112 0.000 0.972 144 S CB -0.302 62.759 63.200 -0.230 0.000 0.774 144 S HN 0.365 nan 8.310 nan 0.000 0.501 145 L N 0.240 121.402 121.223 -0.102 0.000 2.640 145 L HA 0.342 4.682 4.340 0.000 0.000 0.230 145 L C 2.577 179.495 176.870 0.080 0.000 1.123 145 L CA -0.140 54.678 54.840 -0.038 0.000 0.900 145 L CB -0.170 41.781 42.059 -0.181 0.000 1.146 145 L HN 0.266 nan 8.230 nan 0.000 0.484 146 R N 0.938 121.477 120.500 0.066 0.000 2.096 146 R HA -0.267 4.073 4.340 0.000 0.000 0.240 146 R C 1.740 178.100 176.300 0.100 0.000 1.139 146 R CA 2.536 58.689 56.100 0.087 0.000 0.952 146 R CB -0.098 30.238 30.300 0.060 0.000 0.854 146 R HN 0.260 nan 8.270 nan 0.000 0.436 147 D N -0.212 120.245 120.400 0.094 0.000 2.097 147 D HA -0.165 4.475 4.640 0.000 0.000 0.197 147 D C 1.930 178.292 176.300 0.103 0.000 0.984 147 D CA 0.952 55.004 54.000 0.086 0.000 0.826 147 D CB -0.075 40.770 40.800 0.073 0.000 0.973 147 D HN 0.184 nan 8.370 nan 0.000 0.460 148 L N 0.372 121.679 121.223 0.139 0.000 2.013 148 L HA -0.149 4.191 4.340 0.000 0.000 0.212 148 L C 2.128 179.099 176.870 0.168 0.000 1.073 148 L CA 1.643 56.572 54.840 0.150 0.000 0.753 148 L CB -0.629 41.572 42.059 0.235 0.000 0.890 148 L HN 0.194 nan 8.230 nan 0.000 0.432 149 L N -0.897 120.454 121.223 0.214 0.000 2.083 149 L HA -0.184 4.156 4.340 0.000 0.000 0.209 149 L C 2.638 179.612 176.870 0.173 0.000 1.083 149 L CA 1.136 56.125 54.840 0.248 0.000 0.752 149 L CB -0.929 41.314 42.059 0.306 0.000 0.899 149 L HN 0.405 nan 8.230 nan 0.000 0.433 150 A N -0.118 122.780 122.820 0.130 0.000 1.930 150 A HA -0.081 4.239 4.320 0.000 0.000 0.217 150 A C 2.440 180.071 177.584 0.079 0.000 1.175 150 A CA 1.653 53.747 52.037 0.094 0.000 0.627 150 A CB -0.482 18.562 19.000 0.073 0.000 0.815 150 A HN 0.399 nan 8.150 nan 0.000 0.443 151 A N -1.504 121.361 122.820 0.075 0.000 2.030 151 A HA 0.099 4.419 4.320 0.000 0.000 0.215 151 A C 2.008 179.626 177.584 0.058 0.000 1.164 151 A CA 0.835 52.904 52.037 0.053 0.000 0.697 151 A CB -0.003 19.017 19.000 0.032 0.000 0.827 151 A HN 0.316 nan 8.150 nan 0.000 0.457 152 R N -0.021 120.529 120.500 0.083 0.000 2.469 152 R HA 0.143 4.483 4.340 0.000 0.000 0.250 152 R C 0.618 176.981 176.300 0.104 0.000 0.909 152 R CA 0.682 56.832 56.100 0.083 0.000 1.050 152 R CB -0.652 29.693 30.300 0.076 0.000 1.256 152 R HN 0.525 nan 8.270 nan 0.000 0.550 153 S N 1.069 116.852 115.700 0.137 0.000 2.580 153 S HA 0.459 4.929 4.470 0.000 0.000 0.274 153 S C 0.550 175.230 174.600 0.132 0.000 1.329 153 S CA -0.552 57.747 58.200 0.165 0.000 1.036 153 S CB 1.559 64.927 63.200 0.280 0.000 0.919 153 S HN 0.059 nan 8.310 nan 0.000 0.515 154 V N -0.833 119.159 119.914 0.130 0.000 2.962 154 V HA 0.876 4.996 4.120 0.000 0.000 0.313 154 V C 1.023 177.187 176.094 0.117 0.000 1.099 154 V CA -0.564 61.794 62.300 0.097 0.000 0.971 154 V CB 0.794 32.653 31.823 0.060 0.000 1.028 154 V HN 1.110 nan 8.190 nan 0.000 0.430 155 A N 2.143 125.013 122.820 0.083 0.000 1.865 155 A HA -0.005 4.316 4.320 0.000 0.000 0.217 155 A C 0.854 178.482 177.584 0.075 0.000 1.191 155 A CA 2.117 54.199 52.037 0.075 0.000 0.623 155 A CB -0.731 18.291 19.000 0.037 0.000 0.826 155 A HN 1.218 nan 8.150 nan 0.000 0.444 156 D N -3.813 116.610 120.400 0.040 0.000 2.523 156 D HA 0.390 5.030 4.640 0.000 0.000 0.236 156 D C -2.777 173.512 176.300 -0.018 0.000 1.094 156 D CA -1.747 52.258 54.000 0.008 0.000 0.942 156 D CB 0.836 41.617 40.800 -0.031 0.000 1.447 156 D HN -0.137 nan 8.370 nan 0.000 0.479 157 P HA -0.179 nan 4.420 nan 0.000 0.216 157 P C 1.336 178.563 177.300 -0.120 0.000 1.150 157 P CA 1.628 64.636 63.100 -0.154 0.000 0.843 157 P CB 0.225 31.441 31.700 -0.808 0.000 0.787 158 Q N -0.858 118.854 119.800 -0.146 0.000 2.291 158 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 158 Q C 1.998 177.979 176.000 -0.031 0.000 0.976 158 Q CA 1.546 57.296 55.803 -0.087 0.000 0.875 158 Q CB -1.116 27.571 28.738 -0.086 0.000 0.927 158 Q HN 0.252 nan 8.270 nan 0.000 0.450 159 A N 0.341 123.148 122.820 -0.023 0.000 2.208 159 A HA 0.103 4.423 4.320 0.000 0.000 0.209 159 A C 0.955 178.531 177.584 -0.014 0.000 1.161 159 A CA -0.115 51.919 52.037 -0.006 0.000 0.782 159 A CB -0.230 18.773 19.000 0.005 0.000 0.816 159 A HN 0.240 nan 8.150 nan 0.000 0.477 160 L N 0.886 122.084 121.223 -0.040 0.000 2.477 160 L HA 0.154 4.494 4.340 0.000 0.000 0.272 160 L C 0.430 177.247 176.870 -0.089 0.000 1.157 160 L CA 0.240 54.967 54.840 -0.190 0.000 0.889 160 L CB 0.415 42.291 42.059 -0.304 0.000 1.158 160 L HN 0.245 nan 8.230 nan 0.000 0.473 161 K N 2.802 123.195 120.400 -0.012 0.000 2.316 161 K HA 0.677 4.997 4.320 0.000 0.000 0.251 161 K C 0.040 176.759 176.600 0.198 0.000 0.934 161 K CA 0.134 56.478 56.287 0.095 0.000 0.802 161 K CB 1.925 34.466 32.500 0.068 0.000 1.171 161 K HN 0.692 nan 8.250 nan 0.000 0.426 162 G N 3.526 112.420 108.800 0.158 0.000 2.741 162 G HA2 -0.199 3.761 3.960 0.000 0.000 0.222 162 G HA3 -0.199 3.761 3.960 0.000 0.000 0.222 162 G C -2.134 172.823 174.900 0.095 0.000 1.364 162 G CA -0.484 44.682 45.100 0.110 0.000 0.866 162 G HN 0.504 nan 8.290 nan 0.000 0.555 163 P HA 0.199 nan 4.420 nan 0.000 0.218 163 P C 1.248 178.261 177.300 -0.479 0.000 1.149 163 P CA 2.723 65.721 63.100 -0.170 0.000 0.817 163 P CB -0.056 31.576 31.700 -0.114 0.000 0.785 164 G N -4.552 103.824 108.800 -0.707 0.000 2.348 164 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 164 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 164 G C 0.059 174.559 174.900 -0.667 0.000 1.258 164 G CA 0.250 44.600 45.100 -1.250 0.000 0.868 164 G HN 0.183 nan 8.290 nan 0.000 0.488 165 G N -1.509 107.077 108.800 -0.356 0.000 2.232 165 G HA2 -0.144 3.816 3.960 0.000 0.000 0.226 165 G HA3 -0.144 3.816 3.960 0.000 0.000 0.226 165 G C 0.275 175.208 174.900 0.054 0.000 0.996 165 G CA 1.047 46.085 45.100 -0.103 0.000 0.626 165 G HN 0.826 nan 8.290 nan 0.000 0.509 166 Q N -0.432 119.527 119.800 0.265 0.000 2.359 166 Q HA 0.813 5.154 4.340 0.000 0.000 0.275 166 Q C -0.418 175.678 176.000 0.160 0.000 1.082 166 Q CA -0.820 55.115 55.803 0.220 0.000 0.849 166 Q CB 2.313 31.166 28.738 0.192 0.000 1.377 166 Q HN 0.369 nan 8.270 nan 0.000 0.452 167 I N 0.299 120.911 120.570 0.070 0.000 2.509 167 I HA 0.537 4.707 4.170 0.000 0.000 0.293 167 I C -0.412 175.653 176.117 -0.086 0.000 1.020 167 I CA -0.502 60.769 61.300 -0.050 0.000 1.088 167 I CB 2.332 40.283 38.000 -0.081 0.000 1.267 167 I HN 0.487 nan 8.210 nan 0.000 0.430 168 T N 4.682 119.107 114.554 -0.215 0.000 2.864 168 T HA 0.686 5.036 4.350 0.000 0.000 0.299 168 T C -1.551 172.943 174.700 -0.343 0.000 1.166 168 T CA -0.363 61.679 62.100 -0.097 0.000 1.007 168 T CB 1.098 70.016 68.868 0.083 0.000 1.219 168 T HN 0.206 nan 8.240 nan 0.000 0.506 169 F N 1.705 121.696 119.950 0.068 0.000 2.508 169 F HA 0.728 5.255 4.527 0.000 0.000 0.325 169 F C 0.213 176.086 175.800 0.122 0.000 1.090 169 F CA -0.754 57.295 58.000 0.082 0.000 0.945 169 F CB 2.000 41.046 39.000 0.076 0.000 1.156 169 F HN 0.425 nan 8.300 nan 0.000 0.463 170 V N -0.831 119.261 119.914 0.296 0.000 3.001 170 V HA 0.550 4.670 4.120 0.000 0.000 0.314 170 V C -1.444 174.823 176.094 0.289 0.000 1.099 170 V CA -1.043 61.414 62.300 0.262 0.000 0.989 170 V CB 2.477 34.452 31.823 0.253 0.000 1.040 170 V HN 0.938 nan 8.190 nan 0.000 0.434 171 W N 2.559 123.898 121.300 0.064 0.000 2.520 171 W HA 0.717 5.377 4.660 0.000 0.000 0.323 171 W C -1.170 175.369 176.519 0.033 0.000 1.062 171 W CA -0.362 57.006 57.345 0.037 0.000 1.215 171 W CB 1.943 31.408 29.460 0.009 0.000 1.340 171 W HN 0.826 nan 8.180 nan 0.000 0.516 172 Q N 2.215 121.540 119.800 -0.792 0.000 2.377 172 Q HA 0.241 4.581 4.340 0.000 0.000 0.279 172 Q C -1.138 174.377 176.000 -0.810 0.000 1.049 172 Q CA -0.480 54.976 55.803 -0.578 0.000 0.825 172 Q CB 2.910 31.489 28.738 -0.265 0.000 1.401 172 Q HN 0.241 nan 8.270 nan 0.000 0.404 173 T N 3.555 117.856 114.554 -0.423 0.000 3.253 173 T HA 0.310 4.660 4.350 0.000 0.000 0.391 173 T C -2.311 172.301 174.700 -0.146 0.000 1.527 173 T CA -0.974 60.960 62.100 -0.277 0.000 1.268 173 T CB 0.228 69.049 68.868 -0.079 0.000 1.126 173 T HN 0.313 nan 8.240 nan 0.000 0.620 174 P HA 0.162 nan 4.420 nan 0.000 0.268 174 P C -0.040 177.238 177.300 -0.036 0.000 1.205 174 P CA -0.423 62.641 63.100 -0.060 0.000 0.771 174 P CB 0.963 32.638 31.700 -0.040 0.000 0.858 175 L N 1.746 122.962 121.223 -0.012 0.000 2.514 175 L HA 0.060 4.400 4.340 0.000 0.000 0.280 175 L C 1.325 178.171 176.870 -0.040 0.000 1.223 175 L CA -0.356 54.474 54.840 -0.017 0.000 0.864 175 L CB 0.049 42.107 42.059 -0.002 0.000 1.118 175 L HN 0.465 nan 8.230 nan 0.000 0.494 176 A N 4.941 127.735 122.820 -0.044 0.000 3.030 176 A HA 0.436 4.756 4.320 0.000 0.000 0.273 176 A C -0.252 177.271 177.584 -0.101 0.000 1.841 176 A CA -0.122 51.881 52.037 -0.057 0.000 1.479 176 A CB -0.771 18.207 19.000 -0.037 0.000 1.048 176 A HN 0.388 nan 8.150 nan 0.000 0.612 177 V N 1.408 121.217 119.914 -0.174 0.000 2.709 177 V HA 0.702 4.822 4.120 0.000 0.000 0.308 177 V C -0.005 175.791 176.094 -0.496 0.000 1.062 177 V CA -0.131 61.968 62.300 -0.335 0.000 0.901 177 V CB 2.176 33.736 31.823 -0.438 0.000 1.003 177 V HN 0.849 nan 8.190 nan 0.000 0.425 178 S N 2.632 118.085 115.700 -0.411 0.000 2.549 178 S HA 0.768 5.239 4.470 0.000 0.000 0.280 178 S C 0.719 175.233 174.600 -0.144 0.000 1.109 178 S CA 0.052 58.107 58.200 -0.241 0.000 0.905 178 S CB 2.150 65.305 63.200 -0.075 0.000 1.081 178 S HN 1.262 nan 8.310 nan 0.000 0.477 179 A N 2.317 125.194 122.820 0.096 0.000 1.933 179 A HA 0.033 4.354 4.320 0.000 0.000 0.218 179 A C 2.035 179.618 177.584 -0.002 0.000 1.175 179 A CA 2.285 54.396 52.037 0.124 0.000 0.628 179 A CB -1.745 17.376 19.000 0.201 0.000 0.814 179 A HN 0.915 nan 8.150 nan 0.000 0.444 180 T N -0.345 114.214 114.554 0.008 0.000 2.708 180 T HA -0.208 4.142 4.350 0.000 0.000 0.266 180 T C 2.086 176.768 174.700 -0.029 0.000 1.037 180 T CA 1.574 63.671 62.100 -0.004 0.000 1.146 180 T CB -0.284 68.590 68.868 0.010 0.000 0.865 180 T HN 0.683 nan 8.240 nan 0.000 0.435 181 Q N 0.487 120.260 119.800 -0.045 0.000 2.061 181 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 181 Q C 2.344 178.304 176.000 -0.067 0.000 0.984 181 Q CA 1.457 57.227 55.803 -0.054 0.000 0.846 181 Q CB -0.332 28.362 28.738 -0.073 0.000 0.902 181 Q HN 0.532 nan 8.270 nan 0.000 0.421 182 I N 0.322 120.835 120.570 -0.096 0.000 2.226 182 I HA -0.284 3.886 4.170 0.000 0.000 0.245 182 I C 2.638 178.665 176.117 -0.151 0.000 1.100 182 I CA 1.176 62.406 61.300 -0.118 0.000 1.374 182 I CB -0.249 37.672 38.000 -0.131 0.000 1.057 182 I HN 0.197 nan 8.210 nan 0.000 0.413 183 R N 0.666 121.058 120.500 -0.180 0.000 2.096 183 R HA -0.137 4.203 4.340 0.000 0.000 0.235 183 R C 2.425 178.705 176.300 -0.033 0.000 1.127 183 R CA 1.435 57.436 56.100 -0.165 0.000 0.968 183 R CB -0.471 29.776 30.300 -0.088 0.000 0.861 183 R HN 0.373 nan 8.270 nan 0.000 0.440 184 A N 1.393 124.198 122.820 -0.024 0.000 1.902 184 A HA -0.123 4.197 4.320 0.000 0.000 0.217 184 A C 2.208 179.793 177.584 0.002 0.000 1.181 184 A CA 1.090 53.127 52.037 0.001 0.000 0.623 184 A CB -0.510 18.488 19.000 -0.003 0.000 0.818 184 A HN 0.160 nan 8.150 nan 0.000 0.443 185 L N -0.749 120.465 121.223 -0.014 0.000 2.017 185 L HA -0.189 4.151 4.340 0.000 0.000 0.208 185 L C 2.588 179.462 176.870 0.007 0.000 1.073 185 L CA 1.192 56.028 54.840 -0.007 0.000 0.745 185 L CB -0.569 41.479 42.059 -0.019 0.000 0.894 185 L HN 0.371 nan 8.230 nan 0.000 0.432 186 L N -0.525 120.702 121.223 0.006 0.000 2.083 186 L HA -0.129 4.212 4.340 0.000 0.000 0.209 186 L C 2.654 179.566 176.870 0.070 0.000 1.083 186 L CA 1.253 56.121 54.840 0.045 0.000 0.752 186 L CB -1.059 41.044 42.059 0.074 0.000 0.899 186 L HN 0.319 nan 8.230 nan 0.000 0.433 187 G N -0.413 108.428 108.800 0.068 0.000 2.450 187 G HA2 -0.221 3.740 3.960 0.000 0.000 0.220 187 G HA3 -0.221 3.740 3.960 0.000 0.000 0.220 187 G C 1.474 176.404 174.900 0.050 0.000 1.130 187 G CA 0.721 45.863 45.100 0.070 0.000 0.760 187 G HN 0.473 nan 8.290 nan 0.000 0.557 188 A N -0.309 122.533 122.820 0.037 0.000 2.307 188 A HA 0.498 4.818 4.320 0.000 0.000 0.218 188 A C 1.900 179.502 177.584 0.029 0.000 1.228 188 A CA 1.105 53.160 52.037 0.029 0.000 0.857 188 A CB -0.465 18.548 19.000 0.021 0.000 0.897 188 A HN 1.546 nan 8.150 nan 0.000 0.495 189 G N -0.278 108.543 108.800 0.036 0.000 2.160 189 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 189 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 189 G C 0.255 175.169 174.900 0.024 0.000 1.008 189 G CA 0.474 45.595 45.100 0.035 0.000 0.724 189 G HN 0.660 nan 8.290 nan 0.000 0.514 190 R N -0.115 120.396 120.500 0.019 0.000 2.573 190 R HA 0.603 4.943 4.340 0.000 0.000 0.272 190 R C 0.524 176.827 176.300 0.005 0.000 1.009 190 R CA -0.038 56.069 56.100 0.012 0.000 1.059 190 R CB 1.177 31.484 30.300 0.011 0.000 1.112 190 R HN 0.209 nan 8.270 nan 0.000 0.517 191 S N 0.487 116.187 115.700 0.001 0.000 2.528 191 S HA 0.101 4.571 4.470 0.000 0.000 0.277 191 S C 0.789 175.379 174.600 -0.017 0.000 1.297 191 S CA -0.779 57.413 58.200 -0.014 0.000 1.052 191 S CB 0.733 63.924 63.200 -0.015 0.000 0.917 191 S HN 0.491 nan 8.310 nan 0.000 0.492 192 V N 3.559 123.452 119.914 -0.035 0.000 3.271 192 V HA 0.449 4.569 4.120 0.000 0.000 0.327 192 V C 0.720 176.777 176.094 -0.062 0.000 1.389 192 V CA -0.594 61.685 62.300 -0.034 0.000 1.156 192 V CB -0.924 30.877 31.823 -0.037 0.000 1.103 192 V HN 0.820 nan 8.190 nan 0.000 0.453 193 R N 0.648 121.069 120.500 -0.131 0.000 2.640 193 R HA 0.154 4.494 4.340 0.000 0.000 0.270 193 R C 0.201 176.349 176.300 -0.253 0.000 1.024 193 R CA 0.739 56.626 56.100 -0.357 0.000 1.085 193 R CB -0.155 29.806 30.300 -0.565 0.000 0.963 193 R HN 0.501 nan 8.270 nan 0.000 0.426 194 F N 1.126 121.084 119.950 0.012 0.000 2.794 194 F HA -0.307 4.221 4.527 0.000 0.000 0.335 194 F C 0.686 176.488 175.800 0.004 0.000 0.653 194 F CA 0.252 58.258 58.000 0.010 0.000 1.266 194 F CB -1.213 37.790 39.000 0.005 0.000 1.666 194 F HN 0.522 nan 8.300 nan 0.000 0.314 195 L N -0.480 120.804 121.223 0.102 0.000 2.609 195 L HA 0.305 4.645 4.340 0.000 0.000 0.230 195 L C 0.747 177.652 176.870 0.059 0.000 1.087 195 L CA 0.418 55.288 54.840 0.050 0.000 0.874 195 L CB 0.697 42.754 42.059 -0.003 0.000 1.114 195 L HN 0.107 nan 8.230 nan 0.000 0.488 196 V N -4.970 114.982 119.914 0.063 0.000 3.130 196 V HA 0.639 4.759 4.120 0.000 0.000 0.310 196 V C -2.804 173.329 176.094 0.066 0.000 1.158 196 V CA -2.537 59.815 62.300 0.088 0.000 1.029 196 V CB 1.486 33.352 31.823 0.072 0.000 1.057 196 V HN -0.186 nan 8.190 nan 0.000 0.436 197 P HA 0.202 nan 4.420 nan 0.000 0.267 197 P C -0.022 177.293 177.300 0.025 0.000 1.200 197 P CA 0.188 63.320 63.100 0.053 0.000 0.772 197 P CB 0.468 32.193 31.700 0.041 0.000 0.855 198 D N 1.854 122.264 120.400 0.018 0.000 2.133 198 D HA -0.190 4.450 4.640 0.000 0.000 0.195 198 D C 1.904 178.208 176.300 0.007 0.000 0.997 198 D CA 1.987 55.979 54.000 -0.014 0.000 0.840 198 D CB -0.590 40.211 40.800 0.001 0.000 0.947 198 D HN 0.363 nan 8.370 nan 0.000 0.452 199 A N 0.317 123.152 122.820 0.024 0.000 1.933 199 A HA -0.124 4.197 4.320 0.000 0.000 0.218 199 A C 2.503 180.129 177.584 0.069 0.000 1.175 199 A CA 1.114 53.176 52.037 0.042 0.000 0.628 199 A CB -0.560 18.457 19.000 0.029 0.000 0.814 199 A HN 0.166 nan 8.150 nan 0.000 0.444 200 V N 0.170 120.112 119.914 0.047 0.000 2.453 200 V HA -0.172 3.948 4.120 0.000 0.000 0.247 200 V C 2.451 178.611 176.094 0.110 0.000 1.048 200 V CA 1.532 63.874 62.300 0.069 0.000 1.049 200 V CB -0.646 31.201 31.823 0.040 0.000 0.672 200 V HN 0.627 nan 8.190 nan 0.000 0.457 201 L N 1.046 122.299 121.223 0.051 0.000 2.012 201 L HA -0.176 4.164 4.340 0.000 0.000 0.210 201 L C 2.310 179.201 176.870 0.035 0.000 1.073 201 L CA 2.183 57.035 54.840 0.019 0.000 0.748 201 L CB -1.354 40.667 42.059 -0.063 0.000 0.891 201 L HN 0.403 nan 8.230 nan 0.000 0.431 202 N N -0.660 118.063 118.700 0.038 0.000 2.149 202 N HA -0.262 4.478 4.740 0.000 0.000 0.188 202 N C 1.810 177.368 175.510 0.081 0.000 1.019 202 N CA 1.518 54.587 53.050 0.031 0.000 0.857 202 N CB -0.593 37.914 38.487 0.033 0.000 0.997 202 N HN 0.473 nan 8.380 nan 0.000 0.426 203 Y N 1.548 121.877 120.300 0.049 0.000 2.200 203 Y HA 0.004 4.554 4.550 0.000 0.000 0.290 203 Y C 2.273 178.267 175.900 0.157 0.000 1.137 203 Y CA 1.095 59.277 58.100 0.137 0.000 1.163 203 Y CB -0.273 38.243 38.460 0.093 0.000 0.988 203 Y HN -0.064 nan 8.280 nan 0.000 0.518 204 I N 0.132 120.876 120.570 0.290 0.000 2.226 204 I HA -0.309 3.861 4.170 0.000 0.000 0.245 204 I C 2.126 178.258 176.117 0.025 0.000 1.100 204 I CA 1.828 63.256 61.300 0.214 0.000 1.374 204 I CB -0.343 37.785 38.000 0.214 0.000 1.057 204 I HN 0.343 nan 8.210 nan 0.000 0.413 205 E N 0.865 121.027 120.200 -0.064 0.000 2.072 205 E HA -0.136 4.215 4.350 0.000 0.000 0.190 205 E C 2.348 178.680 176.600 -0.446 0.000 0.982 205 E CA 1.155 57.406 56.400 -0.247 0.000 0.803 205 E CB -0.174 29.422 29.700 -0.174 0.000 0.755 205 E HN 0.490 nan 8.360 nan 0.000 0.453 206 A N 1.259 123.907 122.820 -0.287 0.000 1.972 206 A HA -0.166 4.154 4.320 0.000 0.000 0.219 206 A C 1.308 178.638 177.584 -0.423 0.000 1.169 206 A CA 1.433 53.258 52.037 -0.354 0.000 0.635 206 A CB -0.553 18.234 19.000 -0.355 0.000 0.810 206 A HN 0.227 nan 8.150 nan 0.000 0.446 207 H N -2.168 116.750 119.070 -0.253 0.000 2.549 207 H HA 0.256 4.812 4.556 0.000 0.000 0.279 207 H C -0.487 174.863 175.328 0.036 0.000 1.018 207 H CA 0.038 56.003 56.048 -0.139 0.000 1.175 207 H CB -0.097 29.461 29.762 -0.340 0.000 1.485 207 H HN 0.669 nan 8.280 nan 0.000 0.543 208 H N -0.104 118.964 119.070 -0.004 0.000 2.496 208 H HA -0.169 4.387 4.556 0.000 0.000 0.323 208 H C -0.482 174.864 175.328 0.031 0.000 1.054 208 H CA 0.221 56.279 56.048 0.016 0.000 1.095 208 H CB -1.866 27.891 29.762 -0.008 0.000 1.595 208 H HN 0.382 nan 8.280 nan 0.000 0.388 209 L N 0.138 121.425 121.223 0.107 0.000 2.421 209 L HA 0.252 4.592 4.340 0.000 0.000 0.263 209 L C 0.890 177.832 176.870 0.119 0.000 1.122 209 L CA -0.786 54.061 54.840 0.011 0.000 0.804 209 L CB 0.407 42.438 42.059 -0.047 0.000 1.150 209 L HN 0.527 nan 8.230 nan 0.000 0.457 210 Y N 0.202 120.544 120.300 0.070 0.000 3.929 210 Y HA -0.282 4.268 4.550 0.000 0.000 0.225 210 Y C 0.833 176.764 175.900 0.052 0.000 1.200 210 Y CA 0.909 59.042 58.100 0.057 0.000 1.791 210 Y CB -1.447 37.045 38.460 0.055 0.000 1.561 210 Y HN 0.773 nan 8.280 nan 0.000 0.657 211 R N 0.000 120.577 120.500 0.129 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.163 56.100 0.105 0.000 0.921 211 R CB 0.000 30.355 30.300 0.091 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535