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 2afq_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGXXX XXXXXXPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK PRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEGXcRDGKY GFYTHVFRLK KWIQKVIDQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.064 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 3.799 123.752 119.914 0.067 0.000 2.588 17 V HA 0.411 4.531 4.120 0.000 0.000 0.304 17 V C 0.026 176.155 176.094 0.058 0.000 1.042 17 V CA -0.488 61.848 62.300 0.060 0.000 0.877 17 V CB 1.765 33.625 31.823 0.063 0.000 0.996 17 V HN 0.890 nan 8.190 nan 0.000 0.425 18 E N 1.902 122.129 120.200 0.045 0.000 2.252 18 E HA -0.199 4.151 4.350 0.000 0.000 0.218 18 E C 0.518 177.142 176.600 0.041 0.000 1.253 18 E CA 0.613 57.036 56.400 0.038 0.000 0.705 18 E CB -0.829 28.893 29.700 0.037 0.000 1.172 18 E HN 0.914 nan 8.360 nan 0.000 0.369 19 G N 0.062 108.882 108.800 0.032 0.000 2.887 19 G HA2 0.728 4.688 3.960 0.000 0.000 0.277 19 G HA3 0.728 4.688 3.960 0.000 0.000 0.277 19 G C -0.288 174.617 174.900 0.009 0.000 1.346 19 G CA 0.114 45.229 45.100 0.025 0.000 1.058 19 G HN 0.263 nan 8.290 nan 0.000 0.535 20 S N -0.821 114.877 115.700 -0.003 0.000 2.638 20 S HA 0.546 5.016 4.470 0.000 0.000 0.302 20 S C -1.220 173.360 174.600 -0.032 0.000 1.096 20 S CA -0.868 57.327 58.200 -0.009 0.000 0.953 20 S CB 2.024 65.224 63.200 0.000 0.000 1.107 20 S HN 0.396 nan 8.310 nan 0.000 0.503 21 D N 1.547 121.931 120.400 -0.026 0.000 2.443 21 D HA 0.457 5.097 4.640 0.000 0.000 0.239 21 D C 0.360 176.637 176.300 -0.038 0.000 1.136 21 D CA 0.343 54.318 54.000 -0.043 0.000 0.879 21 D CB 0.751 41.544 40.800 -0.010 0.000 1.195 21 D HN 0.825 nan 8.370 nan 0.000 0.443 22 A N 2.665 125.442 122.820 -0.070 0.000 2.340 22 A HA 0.243 4.563 4.320 0.000 0.000 0.268 22 A C 0.476 178.107 177.584 0.079 0.000 1.100 22 A CA -0.451 51.561 52.037 -0.042 0.000 0.803 22 A CB 0.373 19.305 19.000 -0.112 0.000 1.043 22 A HN 0.520 nan 8.150 nan 0.000 0.488 23 E N 0.828 121.044 120.200 0.027 0.000 2.371 23 E HA 0.244 4.595 4.350 0.000 0.000 0.257 23 E C -0.198 176.397 176.600 -0.009 0.000 1.134 23 E CA -0.653 55.759 56.400 0.021 0.000 0.919 23 E CB 0.552 30.238 29.700 -0.024 0.000 1.025 23 E HN 0.491 nan 8.360 nan 0.000 0.438 24 I N 1.827 122.323 120.570 -0.123 0.000 2.683 24 I HA -0.035 4.135 4.170 0.000 0.000 0.286 24 I C 1.488 177.551 176.117 -0.090 0.000 1.175 24 I CA 0.984 62.150 61.300 -0.223 0.000 1.429 24 I CB -0.613 37.265 38.000 -0.202 0.000 1.371 24 I HN 0.910 nan 8.210 nan 0.000 0.569 25 G N 5.485 114.261 108.800 -0.041 0.000 2.168 25 G HA2 -0.352 3.609 3.960 0.000 0.000 0.257 25 G HA3 -0.352 3.609 3.960 0.000 0.000 0.257 25 G C 0.972 175.721 174.900 -0.251 0.000 0.997 25 G CA 0.690 45.725 45.100 -0.109 0.000 0.708 25 G HN 0.668 nan 8.290 nan 0.000 0.520 26 M N -0.163 119.296 119.600 -0.235 0.000 2.319 26 M HA 0.230 4.710 4.480 0.000 0.000 0.265 26 M C 1.415 177.377 176.300 -0.563 0.000 1.068 26 M CA 1.847 56.957 55.300 -0.317 0.000 1.118 26 M CB 0.306 32.784 32.600 -0.204 0.000 1.395 26 M HN 0.354 nan 8.290 nan 0.000 0.435 27 S N 0.588 115.927 115.700 -0.601 0.000 2.235 27 S HA 0.328 4.799 4.470 0.000 0.000 0.152 27 S C -1.919 172.113 174.600 -0.947 0.000 1.649 27 S CA -1.272 56.366 58.200 -0.938 0.000 1.277 27 S CB 0.527 63.436 63.200 -0.485 0.000 1.299 27 S HN 0.230 nan 8.310 nan 0.000 0.388 28 P HA -0.017 nan 4.420 nan 0.000 0.228 28 P C 0.652 177.770 177.300 -0.303 0.000 1.151 28 P CA 0.677 63.459 63.100 -0.530 0.000 0.770 28 P CB -0.289 31.161 31.700 -0.417 0.000 0.786 29 W N -0.997 120.302 121.300 -0.002 0.000 3.278 29 W HA 0.465 5.125 4.660 0.000 0.000 0.308 29 W C 0.561 177.112 176.519 0.053 0.000 1.253 29 W CA -0.828 56.528 57.345 0.018 0.000 1.759 29 W CB -1.470 27.988 29.460 -0.003 0.000 1.093 29 W HN -0.162 nan 8.180 nan 0.000 0.648 30 Q N 1.994 121.835 119.800 0.069 0.000 2.311 30 Q HA 0.328 4.668 4.340 0.000 0.000 0.272 30 Q C -0.730 175.385 176.000 0.193 0.000 1.012 30 Q CA 0.311 56.201 55.803 0.145 0.000 0.891 30 Q CB 0.954 29.713 28.738 0.036 0.000 1.201 30 Q HN 0.117 nan 8.270 nan 0.000 0.391 31 V N 5.253 125.305 119.914 0.229 0.000 2.789 31 V HA 0.470 4.591 4.120 0.000 0.000 0.311 31 V C -0.527 175.725 176.094 0.263 0.000 1.073 31 V CA -0.763 61.678 62.300 0.234 0.000 0.921 31 V CB 2.078 34.029 31.823 0.213 0.000 1.009 31 V HN 0.844 nan 8.190 nan 0.000 0.426 32 M N 4.903 124.680 119.600 0.295 0.000 2.167 32 M HA 0.494 4.974 4.480 0.000 0.000 0.333 32 M C -1.101 175.384 176.300 0.309 0.000 1.030 32 M CA -0.660 54.829 55.300 0.315 0.000 0.963 32 M CB 1.690 34.553 32.600 0.438 0.000 1.589 32 M HN 0.449 nan 8.290 nan 0.000 0.431 33 L N 4.595 125.922 121.223 0.174 0.000 2.260 33 L HA 0.582 4.922 4.340 0.000 0.000 0.289 33 L C -1.600 175.322 176.870 0.088 0.000 1.057 33 L CA 0.286 55.221 54.840 0.158 0.000 0.811 33 L CB 0.110 42.223 42.059 0.089 0.000 1.184 33 L HN 0.426 nan 8.230 nan 0.000 0.429 34 F N 4.205 124.160 119.950 0.008 0.000 2.507 34 F HA 0.623 5.150 4.527 0.000 0.000 0.327 34 F C 0.952 176.746 175.800 -0.011 0.000 1.068 34 F CA -0.519 57.473 58.000 -0.013 0.000 0.965 34 F CB 1.423 40.407 39.000 -0.027 0.000 1.192 34 F HN 0.466 nan 8.300 nan 0.000 0.476 35 R N -0.295 120.302 120.500 0.161 0.000 2.465 35 R HA 0.304 4.644 4.340 0.000 0.000 0.198 35 R C -0.153 176.216 176.300 0.115 0.000 1.188 35 R CA -0.796 55.360 56.100 0.092 0.000 1.080 35 R CB 0.103 30.427 30.300 0.040 0.000 1.862 35 R HN 0.557 nan 8.270 nan 0.000 0.517 36 S N 2.884 118.598 115.700 0.024 0.000 2.714 36 S HA 0.034 4.504 4.470 0.000 0.000 0.318 36 S C -1.684 172.923 174.600 0.012 0.000 1.219 36 S CA -1.282 56.927 58.200 0.014 0.000 1.175 36 S CB -0.247 62.955 63.200 0.005 0.000 0.961 36 S HN 0.208 nan 8.310 nan 0.000 0.518 37 P HA 0.147 nan 4.420 nan 0.000 0.274 37 P C -0.817 176.508 177.300 0.043 0.000 1.231 37 P CA -0.530 62.581 63.100 0.018 0.000 0.790 37 P CB 0.450 32.156 31.700 0.010 0.000 0.951 38 Q N 1.796 121.631 119.800 0.057 0.000 2.348 38 Q HA 0.140 4.480 4.340 0.000 0.000 0.251 38 Q C -0.232 175.884 176.000 0.195 0.000 1.113 38 Q CA -0.015 55.862 55.803 0.124 0.000 0.902 38 Q CB 0.056 28.835 28.738 0.069 0.000 1.333 38 Q HN 0.496 nan 8.270 nan 0.000 0.457 39 E N 2.771 123.091 120.200 0.200 0.000 2.423 39 E HA 0.256 4.606 4.350 0.000 0.000 0.280 39 E C -1.478 174.857 176.600 -0.442 0.000 1.030 39 E CA -1.116 55.279 56.400 -0.008 0.000 0.812 39 E CB 0.555 30.222 29.700 -0.056 0.000 1.313 39 E HN 0.397 nan 8.360 nan 0.000 0.456 40 L N 1.869 122.581 121.223 -0.850 0.000 2.455 40 L HA 0.093 4.433 4.340 0.000 0.000 0.272 40 L C 0.137 176.753 176.870 -0.423 0.000 1.174 40 L CA 0.088 54.334 54.840 -0.989 0.000 0.869 40 L CB 0.879 42.452 42.059 -0.810 0.000 1.130 40 L HN 0.815 nan 8.230 nan 0.000 0.474 41 L N 4.657 125.698 121.223 -0.304 0.000 2.349 41 L HA 0.387 4.727 4.340 0.000 0.000 0.200 41 L C 0.140 176.968 176.870 -0.069 0.000 1.064 41 L CA 0.896 55.659 54.840 -0.128 0.000 0.821 41 L CB 0.455 42.471 42.059 -0.072 0.000 1.027 41 L HN 0.748 nan 8.230 nan 0.000 0.476 42 c N -2.176 116.390 118.600 -0.056 0.000 3.295 42 c HA 0.692 5.262 4.570 0.000 0.000 0.341 42 c C 0.404 174.532 174.090 0.063 0.000 1.418 42 c CA -0.799 55.537 56.329 0.011 0.000 1.240 42 c CB 0.875 43.380 42.510 -0.008 0.000 1.562 42 c HN 0.487 nan 8.230 nan 0.000 0.457 43 G N 0.042 108.909 108.800 0.112 0.000 2.522 43 G HA2 0.852 4.813 3.960 0.000 0.000 0.304 43 G HA3 0.852 4.813 3.960 0.000 0.000 0.304 43 G C -0.607 174.382 174.900 0.148 0.000 1.210 43 G CA 0.463 45.662 45.100 0.165 0.000 0.960 43 G HN 1.673 nan 8.290 nan 0.000 0.497 44 A N -0.993 121.934 122.820 0.180 0.000 2.511 44 A HA 0.831 5.151 4.320 0.000 0.000 0.293 44 A C -0.432 177.279 177.584 0.211 0.000 1.098 44 A CA 0.150 52.295 52.037 0.180 0.000 0.643 44 A CB 0.931 20.032 19.000 0.168 0.000 1.302 44 A HN 2.087 nan 8.150 nan 0.000 0.446 45 S N -0.749 115.080 115.700 0.214 0.000 2.564 45 S HA 0.719 5.190 4.470 0.000 0.000 0.274 45 S C -1.332 173.407 174.600 0.232 0.000 1.124 45 S CA -0.595 57.751 58.200 0.242 0.000 0.869 45 S CB 1.474 64.804 63.200 0.217 0.000 1.105 45 S HN 1.774 nan 8.310 nan 0.000 0.472 46 L N 2.690 124.068 121.223 0.259 0.000 2.264 46 L HA 0.586 4.926 4.340 0.000 0.000 0.289 46 L C 0.419 177.401 176.870 0.187 0.000 1.044 46 L CA -0.473 54.507 54.840 0.233 0.000 0.807 46 L CB 0.712 42.915 42.059 0.240 0.000 1.192 46 L HN 0.874 nan 8.230 nan 0.000 0.425 47 I N 1.077 121.757 120.570 0.184 0.000 4.139 47 I HA 0.434 4.605 4.170 0.000 0.000 0.335 47 I C 0.235 176.439 176.117 0.145 0.000 1.327 47 I CA 0.207 61.582 61.300 0.125 0.000 1.112 47 I CB 0.133 38.200 38.000 0.113 0.000 1.058 47 I HN 0.588 nan 8.210 nan 0.000 0.396 48 S N 0.476 116.319 115.700 0.239 0.000 2.655 48 S HA 0.151 4.621 4.470 0.000 0.000 0.266 48 S C -0.076 174.764 174.600 0.402 0.000 1.149 48 S CA -0.005 58.385 58.200 0.317 0.000 0.818 48 S CB 0.880 64.273 63.200 0.322 0.000 1.130 48 S HN 0.271 nan 8.310 nan 0.000 0.476 49 D N 0.234 120.857 120.400 0.371 0.000 2.378 49 D HA -0.076 4.564 4.640 0.000 0.000 0.222 49 D C 1.099 177.430 176.300 0.051 0.000 0.980 49 D CA 1.022 55.100 54.000 0.131 0.000 0.907 49 D CB -0.354 40.298 40.800 -0.247 0.000 0.899 49 D HN 0.762 nan 8.370 nan 0.000 0.527 50 R N -2.566 117.966 120.500 0.053 0.000 2.539 50 R HA 0.284 4.625 4.340 0.000 0.000 0.342 50 R C -0.812 175.284 176.300 -0.340 0.000 0.941 50 R CA -0.726 55.278 56.100 -0.160 0.000 1.146 50 R CB -0.460 29.674 30.300 -0.277 0.000 1.541 50 R HN -0.028 nan 8.270 nan 0.000 0.525 51 W N 1.099 122.446 121.300 0.079 0.000 2.656 51 W HA 0.607 5.268 4.660 0.000 0.000 0.327 51 W C -0.773 175.804 176.519 0.097 0.000 1.041 51 W CA -0.835 56.553 57.345 0.071 0.000 1.229 51 W CB 2.265 31.743 29.460 0.030 0.000 1.397 51 W HN -0.295 nan 8.180 nan 0.000 0.479 52 V N 4.577 124.698 119.914 0.345 0.000 2.656 52 V HA 0.436 4.556 4.120 0.000 0.000 0.307 52 V C -0.904 175.353 176.094 0.272 0.000 1.051 52 V CA -1.039 61.419 62.300 0.264 0.000 0.893 52 V CB 1.669 33.611 31.823 0.199 0.000 0.999 52 V HN 0.313 nan 8.190 nan 0.000 0.426 53 L N 3.797 125.161 121.223 0.235 0.000 2.322 53 L HA 0.877 5.217 4.340 0.000 0.000 0.279 53 L C 0.098 177.084 176.870 0.194 0.000 1.036 53 L CA 0.922 55.896 54.840 0.224 0.000 0.807 53 L CB 1.853 44.035 42.059 0.205 0.000 1.226 53 L HN 0.902 nan 8.230 nan 0.000 0.433 54 T N 2.301 116.962 114.554 0.178 0.000 2.645 54 T HA 0.798 5.148 4.350 0.000 0.000 0.300 54 T C -1.511 173.237 174.700 0.080 0.000 1.210 54 T CA -0.037 62.135 62.100 0.121 0.000 1.034 54 T CB 1.134 70.056 68.868 0.091 0.000 1.537 54 T HN 0.776 nan 8.240 nan 0.000 0.492 55 A N 0.639 123.453 122.820 -0.010 0.000 2.309 55 A HA 0.729 5.050 4.320 0.000 0.000 0.298 55 A C 1.442 178.910 177.584 -0.194 0.000 1.165 55 A CA 0.255 52.242 52.037 -0.085 0.000 0.821 55 A CB 0.396 19.292 19.000 -0.174 0.000 1.102 55 A HN 1.189 nan 8.150 nan 0.000 0.500 56 A N 1.441 124.116 122.820 -0.241 0.000 1.940 56 A HA -0.177 4.143 4.320 0.000 0.000 0.219 56 A C 1.799 179.142 177.584 -0.402 0.000 1.176 56 A CA 1.833 53.599 52.037 -0.451 0.000 0.631 56 A CB -1.019 17.382 19.000 -0.997 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -1.867 117.086 119.070 -0.195 0.000 2.545 57 H HA -0.064 4.492 4.556 0.000 0.000 0.282 57 H C 1.706 177.048 175.328 0.024 0.000 1.020 57 H CA 1.328 57.401 56.048 0.042 0.000 1.243 57 H CB -0.693 29.172 29.762 0.172 0.000 1.377 57 H HN 0.422 nan 8.280 nan 0.000 0.581 58 c N 1.154 119.506 118.600 -0.412 0.000 2.448 58 c HA 0.223 4.793 4.570 0.000 0.000 0.280 58 c C 1.449 175.490 174.090 -0.081 0.000 1.398 58 c CA -0.134 56.056 56.329 -0.230 0.000 1.774 58 c CB -0.736 41.633 42.510 -0.235 0.000 1.888 58 c HN 0.347 nan 8.230 nan 0.000 0.519 59 L N -0.070 121.108 121.223 -0.075 0.000 2.304 59 L HA 0.463 4.803 4.340 0.000 0.000 0.268 59 L C 0.684 177.545 176.870 -0.015 0.000 1.010 59 L CA -0.235 54.586 54.840 -0.032 0.000 0.813 59 L CB 1.196 43.242 42.059 -0.022 0.000 1.315 59 L HN 0.081 nan 8.230 nan 0.000 0.445 60 T N -3.640 110.912 114.554 -0.004 0.000 2.897 60 T HA 0.254 4.604 4.350 0.000 0.000 0.278 60 T C 0.741 175.438 174.700 -0.006 0.000 0.981 60 T CA -0.593 61.502 62.100 -0.008 0.000 0.973 60 T CB 1.361 70.222 68.868 -0.010 0.000 1.092 60 T HN 0.532 nan 8.240 nan 0.000 0.543 61 E N 0.685 120.877 120.200 -0.014 0.000 2.097 61 E HA -0.128 4.222 4.350 0.000 0.000 0.196 61 E C 1.876 178.471 176.600 -0.007 0.000 1.000 61 E CA 1.430 57.822 56.400 -0.013 0.000 0.804 61 E CB -0.276 29.407 29.700 -0.028 0.000 0.740 61 E HN 0.545 nan 8.360 nan 0.000 0.454 62 N N 0.809 119.504 118.700 -0.009 0.000 2.515 62 N HA -0.070 4.670 4.740 0.000 0.000 0.185 62 N C 0.280 175.789 175.510 -0.002 0.000 1.109 62 N CA 0.571 53.616 53.050 -0.007 0.000 0.903 62 N CB 0.164 38.645 38.487 -0.011 0.000 0.969 62 N HN 0.193 nan 8.380 nan 0.000 0.450 63 D N 0.336 120.738 120.400 0.003 0.000 2.323 63 D HA 0.113 4.753 4.640 0.000 0.000 0.209 63 D C 0.806 177.118 176.300 0.021 0.000 0.973 63 D CA 0.432 54.437 54.000 0.008 0.000 0.874 63 D CB 0.804 41.607 40.800 0.006 0.000 0.930 63 D HN 0.243 nan 8.370 nan 0.000 0.521 64 L N -0.323 120.915 121.223 0.025 0.000 2.230 64 L HA 0.605 4.945 4.340 0.000 0.000 0.255 64 L C -0.854 176.043 176.870 0.046 0.000 1.039 64 L CA -1.324 53.545 54.840 0.047 0.000 0.846 64 L CB 1.559 43.649 42.059 0.053 0.000 1.419 64 L HN -0.228 nan 8.230 nan 0.000 0.435 65 L N -0.774 120.496 121.223 0.077 0.000 2.622 65 L HA 0.882 5.222 4.340 0.000 0.000 0.258 65 L C -0.978 175.957 176.870 0.109 0.000 0.996 65 L CA -0.785 54.089 54.840 0.056 0.000 0.858 65 L CB 1.658 43.719 42.059 0.003 0.000 1.449 65 L HN 0.342 nan 8.230 nan 0.000 0.411 66 V N -1.004 118.959 119.914 0.082 0.000 2.604 66 V HA 0.777 4.898 4.120 0.000 0.000 0.305 66 V C -0.412 175.735 176.094 0.090 0.000 1.043 66 V CA -0.660 61.719 62.300 0.132 0.000 0.888 66 V CB 1.768 33.667 31.823 0.127 0.000 0.995 66 V HN 0.903 nan 8.190 nan 0.000 0.429 67 R N 3.929 124.512 120.500 0.138 0.000 2.514 67 R HA 0.804 5.144 4.340 0.000 0.000 0.301 67 R C -1.162 175.233 176.300 0.159 0.000 0.962 67 R CA -0.623 55.528 56.100 0.085 0.000 0.882 67 R CB 2.114 32.418 30.300 0.007 0.000 1.143 67 R HN 0.807 nan 8.270 nan 0.000 0.452 68 I N -0.003 120.649 120.570 0.137 0.000 2.647 68 I HA 0.342 4.512 4.170 0.000 0.000 0.295 68 I C 0.830 177.037 176.117 0.150 0.000 1.078 68 I CA -0.650 60.744 61.300 0.158 0.000 1.048 68 I CB 2.255 40.347 38.000 0.154 0.000 1.239 68 I HN 0.877 nan 8.210 nan 0.000 0.421 69 G N 3.409 112.302 108.800 0.155 0.000 2.143 69 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 69 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 69 G C 0.058 175.032 174.900 0.124 0.000 0.991 69 G CA -0.006 45.180 45.100 0.144 0.000 0.689 69 G HN 0.663 nan 8.290 nan 0.000 0.522 70 K N -0.188 120.318 120.400 0.178 0.000 2.262 70 K HA 0.533 4.853 4.320 0.000 0.000 0.282 70 K C 1.066 177.856 176.600 0.317 0.000 1.066 70 K CA -0.575 55.839 56.287 0.212 0.000 0.901 70 K CB 0.426 33.062 32.500 0.226 0.000 1.089 70 K HN 0.312 nan 8.250 nan 0.000 0.476 71 H N 1.484 120.641 119.070 0.145 0.000 2.451 71 H HA 0.161 4.717 4.556 0.001 0.000 0.294 71 H C -0.080 175.420 175.328 0.287 0.000 1.028 71 H CA 0.789 56.923 56.048 0.144 0.000 1.349 71 H CB 0.615 30.389 29.762 0.019 0.000 1.444 71 H HN 0.407 nan 8.280 nan 0.000 0.538 72 S N -0.421 115.426 115.700 0.245 0.000 2.503 72 S HA 0.287 4.758 4.470 0.000 0.000 0.301 72 S C 0.774 175.438 174.600 0.107 0.000 1.087 72 S CA -0.904 57.411 58.200 0.192 0.000 1.042 72 S CB 1.091 64.363 63.200 0.120 0.000 1.043 72 S HN 0.629 nan 8.310 nan 0.000 0.489 73 R N 2.105 122.591 120.500 -0.023 0.000 2.317 73 R HA 0.204 4.544 4.340 0.000 0.000 0.208 73 R C 0.479 176.725 176.300 -0.088 0.000 0.914 73 R CA 0.281 56.223 56.100 -0.263 0.000 1.060 73 R CB -0.508 29.410 30.300 -0.636 0.000 1.015 73 R HN 0.501 nan 8.270 nan 0.000 0.498 74 T N 0.309 114.856 114.554 -0.011 0.000 3.069 74 T HA 0.136 4.486 4.350 0.000 0.000 0.252 74 T C -0.043 174.672 174.700 0.026 0.000 1.053 74 T CA -0.121 61.984 62.100 0.008 0.000 0.964 74 T CB 0.102 68.982 68.868 0.020 0.000 1.005 74 T HN 0.294 nan 8.240 nan 0.000 0.532 75 R N 0.113 120.637 120.500 0.040 0.000 2.604 75 R HA 0.422 4.762 4.340 0.000 0.000 0.270 75 R C -1.162 175.194 176.300 0.092 0.000 1.052 75 R CA -0.747 55.388 56.100 0.059 0.000 0.902 75 R CB 0.995 31.319 30.300 0.039 0.000 1.233 75 R HN 0.017 nan 8.270 nan 0.000 0.455 76 Y N 3.253 123.537 120.300 -0.027 0.000 2.686 76 Y HA 0.320 4.871 4.550 0.000 0.000 0.460 76 Y C 0.601 176.483 175.900 -0.030 0.000 1.427 76 Y CA 0.321 58.399 58.100 -0.037 0.000 2.017 76 Y CB 0.425 38.856 38.460 -0.047 0.000 1.798 76 Y HN 0.733 nan 8.280 nan 0.000 0.652 77 R N -0.313 119.619 120.500 -0.946 0.000 2.580 77 R HA 0.210 4.551 4.340 0.000 0.000 0.161 77 R C 0.236 176.328 176.300 -0.346 0.000 1.659 77 R CA 0.448 56.142 56.100 -0.676 0.000 1.325 77 R CB -0.935 29.189 30.300 -0.294 0.000 1.254 77 R HN 0.562 nan 8.270 nan 0.000 0.474 78 N N 1.038 119.603 118.700 -0.225 0.000 2.455 78 N HA 0.310 5.050 4.740 0.000 0.000 0.258 78 N C 0.734 176.179 175.510 -0.109 0.000 1.158 78 N CA 0.194 53.178 53.050 -0.111 0.000 0.893 78 N CB 1.140 39.589 38.487 -0.063 0.000 1.173 78 N HN 0.311 nan 8.380 nan 0.000 0.503 79 I N -0.397 120.072 120.570 -0.167 0.000 3.859 79 I HA 0.002 4.172 4.170 0.000 0.000 0.266 79 I C 0.544 176.638 176.117 -0.038 0.000 1.132 79 I CA -0.076 61.124 61.300 -0.167 0.000 1.361 79 I CB 0.367 38.092 38.000 -0.457 0.000 1.690 79 I HN 0.046 nan 8.210 nan 0.000 0.424 80 E N 3.273 123.447 120.200 -0.043 0.000 2.374 80 E HA 0.361 4.711 4.350 0.000 0.000 0.260 80 E C -0.836 175.835 176.600 0.118 0.000 1.101 80 E CA -0.457 55.983 56.400 0.067 0.000 0.907 80 E CB 0.981 30.740 29.700 0.099 0.000 1.014 80 E HN -0.046 nan 8.360 nan 0.000 0.427 81 K N 1.469 121.936 120.400 0.112 0.000 2.443 81 K HA 0.535 4.855 4.320 0.000 0.000 0.251 81 K C -0.923 175.713 176.600 0.060 0.000 0.972 81 K CA -0.829 55.513 56.287 0.091 0.000 0.833 81 K CB 2.384 34.936 32.500 0.086 0.000 1.317 81 K HN 0.708 nan 8.250 nan 0.000 0.441 82 I N -0.204 120.381 120.570 0.024 0.000 2.608 82 I HA 0.421 4.592 4.170 0.000 0.000 0.295 82 I C -1.032 175.080 176.117 -0.009 0.000 1.049 82 I CA -0.254 61.038 61.300 -0.014 0.000 1.063 82 I CB 1.975 39.930 38.000 -0.076 0.000 1.248 82 I HN 0.575 nan 8.210 nan 0.000 0.424 83 S N 7.011 122.709 115.700 -0.003 0.000 2.569 83 S HA 0.663 5.133 4.470 0.000 0.000 0.280 83 S C -0.752 173.844 174.600 -0.008 0.000 1.111 83 S CA -0.823 57.374 58.200 -0.005 0.000 0.887 83 S CB 1.646 64.850 63.200 0.005 0.000 1.095 83 S HN 0.633 nan 8.310 nan 0.000 0.476 84 M N 2.936 122.524 119.600 -0.019 0.000 2.368 84 M HA 0.491 4.971 4.480 0.000 0.000 0.311 84 M C -0.904 175.383 176.300 -0.021 0.000 1.168 84 M CA -0.639 54.650 55.300 -0.018 0.000 1.044 84 M CB 0.946 33.531 32.600 -0.026 0.000 1.506 84 M HN 0.463 nan 8.290 nan 0.000 0.475 85 L N 0.763 121.976 121.223 -0.017 0.000 2.295 85 L HA 0.300 4.640 4.340 0.000 0.000 0.285 85 L C 1.032 177.878 176.870 -0.041 0.000 1.035 85 L CA -0.206 54.619 54.840 -0.025 0.000 0.806 85 L CB 1.339 43.397 42.059 -0.002 0.000 1.214 85 L HN 0.836 nan 8.230 nan 0.000 0.426 86 E N 2.650 122.812 120.200 -0.064 0.000 2.102 86 E HA 0.034 4.384 4.350 0.000 0.000 0.190 86 E C 0.210 176.774 176.600 -0.059 0.000 0.971 86 E CA 0.683 57.045 56.400 -0.063 0.000 0.821 86 E CB 0.690 30.338 29.700 -0.086 0.000 0.777 86 E HN 0.519 nan 8.360 nan 0.000 0.460 87 K N 0.046 120.408 120.400 -0.063 0.000 2.562 87 K HA 0.387 4.707 4.320 0.000 0.000 0.267 87 K C -1.709 174.827 176.600 -0.107 0.000 0.938 87 K CA -0.556 55.658 56.287 -0.123 0.000 0.840 87 K CB 1.552 33.947 32.500 -0.176 0.000 1.390 87 K HN -0.033 nan 8.250 nan 0.000 0.428 88 I N 3.443 123.898 120.570 -0.192 0.000 2.441 88 I HA 0.343 4.514 4.170 0.000 0.000 0.295 88 I C -1.251 174.762 176.117 -0.173 0.000 0.994 88 I CA -0.838 60.432 61.300 -0.049 0.000 1.144 88 I CB 1.194 39.194 38.000 0.001 0.000 1.314 88 I HN 0.536 nan 8.210 nan 0.000 0.445 89 Y N 6.384 126.831 120.300 0.244 0.000 2.332 89 Y HA 0.444 4.995 4.550 0.000 0.000 0.326 89 Y C -0.199 175.950 175.900 0.415 0.000 0.978 89 Y CA -0.854 57.438 58.100 0.320 0.000 1.205 89 Y CB 1.118 39.767 38.460 0.314 0.000 1.131 89 Y HN 0.219 nan 8.280 nan 0.000 0.462 90 I N 3.336 124.148 120.570 0.404 0.000 2.385 90 I HA 0.105 4.275 4.170 0.000 0.000 0.294 90 I C 0.608 176.813 176.117 0.147 0.000 0.988 90 I CA -0.714 60.727 61.300 0.235 0.000 1.265 90 I CB 0.748 38.835 38.000 0.146 0.000 1.388 90 I HN 0.644 nan 8.210 nan 0.000 0.480 91 H N 8.990 127.845 119.070 -0.358 0.000 3.070 91 H HA 0.025 4.581 4.556 0.000 0.000 0.313 91 H C -1.494 173.683 175.328 -0.251 0.000 0.997 91 H CA -0.881 54.663 56.048 -0.841 0.000 1.438 91 H CB 1.161 30.352 29.762 -0.952 0.000 1.455 91 H HN 0.328 nan 8.280 nan 0.000 0.575 92 P HA -0.133 nan 4.420 nan 0.000 0.221 92 P C 0.829 178.230 177.300 0.168 0.000 1.145 92 P CA 1.001 64.158 63.100 0.095 0.000 0.795 92 P CB 0.419 32.151 31.700 0.052 0.000 0.775 93 R N -1.379 119.307 120.500 0.311 0.000 2.388 93 R HA 0.097 4.438 4.340 0.000 0.000 0.247 93 R C 0.470 176.784 176.300 0.024 0.000 0.931 93 R CA -0.792 55.372 56.100 0.106 0.000 1.082 93 R CB -1.384 28.937 30.300 0.035 0.000 1.135 93 R HN 0.268 nan 8.270 nan 0.000 0.525 94 Y N 2.386 122.667 120.300 -0.031 0.000 2.729 94 Y HA -0.039 4.511 4.550 0.000 0.000 0.331 94 Y C 0.018 175.902 175.900 -0.026 0.000 1.208 94 Y CA -0.523 57.560 58.100 -0.028 0.000 1.521 94 Y CB 0.067 38.570 38.460 0.072 0.000 1.233 94 Y HN -0.136 nan 8.280 nan 0.000 0.539 95 N N 8.626 127.128 118.700 -0.330 0.000 2.955 95 N HA 0.055 4.795 4.740 0.000 0.000 0.242 95 N C -0.445 174.698 175.510 -0.611 0.000 1.123 95 N CA -0.639 52.108 53.050 -0.506 0.000 0.949 95 N CB -0.127 38.181 38.487 -0.297 0.000 1.214 95 N HN 0.814 nan 8.380 nan 0.000 0.504 96 W N 3.414 124.218 121.300 -0.826 0.000 2.423 96 W HA 0.200 4.860 4.660 0.000 0.000 0.447 96 W C 0.851 177.185 176.519 -0.309 0.000 0.711 96 W CA -0.580 56.420 57.345 -0.575 0.000 2.283 96 W CB -0.693 28.440 29.460 -0.545 0.000 0.914 96 W HN 0.518 nan 8.180 nan 0.000 0.641 97 E N 2.986 122.989 120.200 -0.328 0.000 2.446 97 E HA -0.377 3.974 4.350 0.000 0.000 0.248 97 E C 1.017 177.476 176.600 -0.235 0.000 1.081 97 E CA 3.216 59.471 56.400 -0.240 0.000 1.143 97 E CB -0.191 29.377 29.700 -0.220 0.000 1.012 97 E HN 0.504 nan 8.360 nan 0.000 0.487 98 N N -1.610 116.949 118.700 -0.235 0.000 2.142 98 N HA 0.079 4.819 4.740 0.000 0.000 0.233 98 N C 0.123 175.498 175.510 -0.225 0.000 1.335 98 N CA 0.370 53.252 53.050 -0.279 0.000 0.837 98 N CB -0.047 38.326 38.487 -0.190 0.000 1.238 98 N HN 0.320 nan 8.380 nan 0.000 0.501 99 L N -0.263 120.886 121.223 -0.122 0.000 3.898 99 L HA -0.227 4.113 4.340 0.000 0.000 0.407 99 L C -0.554 176.422 176.870 0.176 0.000 1.207 99 L CA 0.629 55.528 54.840 0.099 0.000 0.931 99 L CB -1.873 40.274 42.059 0.146 0.000 2.014 99 L HN 0.232 nan 8.230 nan 0.000 0.858 100 D N 1.594 122.026 120.400 0.053 0.000 2.455 100 D HA 0.172 4.813 4.640 0.000 0.000 0.241 100 D C 0.925 177.264 176.300 0.064 0.000 1.138 100 D CA 0.477 54.508 54.000 0.052 0.000 0.877 100 D CB 0.444 41.226 40.800 -0.029 0.000 1.187 100 D HN 0.201 nan 8.370 nan 0.000 0.451 101 R N 1.771 122.279 120.500 0.013 0.000 3.267 101 R HA -0.202 4.138 4.340 0.000 0.000 0.254 101 R C -0.813 175.506 176.300 0.032 0.000 0.993 101 R CA 0.421 56.451 56.100 -0.116 0.000 0.670 101 R CB -1.587 28.432 30.300 -0.469 0.000 1.125 101 R HN 0.464 nan 8.270 nan 0.000 0.434 102 D N 1.487 121.972 120.400 0.141 0.000 2.508 102 D HA 0.330 4.971 4.640 0.000 0.000 0.224 102 D C -0.093 176.229 176.300 0.037 0.000 1.171 102 D CA 0.202 54.285 54.000 0.139 0.000 1.006 102 D CB 0.100 41.074 40.800 0.290 0.000 1.073 102 D HN 0.400 nan 8.370 nan 0.000 0.513 103 I N 0.898 121.436 120.570 -0.055 0.000 2.841 103 I HA 0.665 4.835 4.170 0.000 0.000 0.298 103 I C -1.866 174.279 176.117 0.047 0.000 1.304 103 I CA -0.638 60.686 61.300 0.039 0.000 1.019 103 I CB 1.837 39.917 38.000 0.135 0.000 1.282 103 I HN 0.265 nan 8.210 nan 0.000 0.432 104 A N 6.734 129.675 122.820 0.202 0.000 2.594 104 A HA 0.800 5.121 4.320 0.000 0.000 0.295 104 A C -2.169 175.663 177.584 0.414 0.000 1.071 104 A CA -0.512 51.720 52.037 0.326 0.000 0.685 104 A CB 1.790 20.885 19.000 0.158 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.405 105 L N 1.384 122.916 121.223 0.514 0.000 2.346 105 L HA 0.684 5.024 4.340 0.000 0.000 0.276 105 L C -0.568 176.614 176.870 0.520 0.000 1.006 105 L CA -0.307 54.804 54.840 0.452 0.000 0.817 105 L CB 1.977 44.201 42.059 0.275 0.000 1.272 105 L HN 0.769 nan 8.230 nan 0.000 0.421 106 M N 3.684 123.549 119.600 0.442 0.000 2.259 106 M HA 0.399 4.880 4.480 0.000 0.000 0.304 106 M C -0.793 175.597 176.300 0.151 0.000 1.019 106 M CA -0.513 54.963 55.300 0.293 0.000 0.922 106 M CB 2.385 35.092 32.600 0.178 0.000 1.600 106 M HN 0.346 nan 8.290 nan 0.000 0.433 107 K N 4.000 124.362 120.400 -0.063 0.000 2.211 107 K HA 0.586 4.907 4.320 0.000 0.000 0.275 107 K C -1.136 175.288 176.600 -0.294 0.000 1.024 107 K CA -0.477 55.477 56.287 -0.554 0.000 0.887 107 K CB 0.956 32.974 32.500 -0.805 0.000 1.084 107 K HN 0.713 nan 8.250 nan 0.000 0.463 108 L N 4.891 125.938 121.223 -0.294 0.000 2.417 108 L HA 0.150 4.490 4.340 0.000 0.000 0.268 108 L C 1.468 178.243 176.870 -0.158 0.000 1.158 108 L CA -0.313 54.432 54.840 -0.157 0.000 0.819 108 L CB 0.779 42.773 42.059 -0.108 0.000 1.112 108 L HN 0.720 nan 8.230 nan 0.000 0.458 109 K N 1.101 121.442 120.400 -0.099 0.000 2.057 109 K HA -0.093 4.228 4.320 0.000 0.000 0.207 109 K C 0.094 176.644 176.600 -0.082 0.000 1.049 109 K CA 1.447 57.684 56.287 -0.083 0.000 0.931 109 K CB 0.013 32.480 32.500 -0.056 0.000 0.714 109 K HN 0.350 nan 8.250 nan 0.000 0.440 110 K N 0.169 120.524 120.400 -0.075 0.000 2.371 110 K HA 0.260 4.581 4.320 0.000 0.000 0.251 110 K C -2.702 173.853 176.600 -0.076 0.000 0.934 110 K CA -2.377 53.869 56.287 -0.068 0.000 0.798 110 K CB 1.745 34.215 32.500 -0.050 0.000 1.204 110 K HN -0.161 nan 8.250 nan 0.000 0.427 111 P HA -0.010 nan 4.420 nan 0.000 0.269 111 P C -0.588 176.659 177.300 -0.089 0.000 1.209 111 P CA -0.385 62.657 63.100 -0.096 0.000 0.776 111 P CB 0.898 32.531 31.700 -0.112 0.000 0.876 112 V N 2.540 122.405 119.914 -0.082 0.000 2.481 112 V HA 0.515 4.636 4.120 0.000 0.000 0.286 112 V C 0.078 176.082 176.094 -0.151 0.000 1.042 112 V CA -0.714 61.559 62.300 -0.046 0.000 0.928 112 V CB 0.988 32.846 31.823 0.059 0.000 0.986 112 V HN 0.781 nan 8.190 nan 0.000 0.462 113 A N 6.795 129.561 122.820 -0.090 0.000 2.409 113 A HA 0.604 4.924 4.320 0.000 0.000 0.267 113 A C -0.368 177.239 177.584 0.039 0.000 1.127 113 A CA -0.251 51.712 52.037 -0.123 0.000 0.795 113 A CB -0.158 18.820 19.000 -0.037 0.000 1.061 113 A HN 0.678 nan 8.150 nan 0.000 0.502 114 F N 1.708 121.690 119.950 0.054 0.000 2.444 114 F HA 0.501 5.028 4.527 0.000 0.000 0.331 114 F C 1.329 177.175 175.800 0.076 0.000 1.167 114 F CA 0.121 58.166 58.000 0.076 0.000 1.262 114 F CB 0.878 39.929 39.000 0.085 0.000 1.196 114 F HN 0.781 nan 8.300 nan 0.000 0.583 115 S N -0.674 115.198 115.700 0.288 0.000 2.873 115 S HA 0.328 4.799 4.470 0.000 0.000 0.303 115 S C 0.010 174.598 174.600 -0.020 0.000 1.222 115 S CA -0.710 57.567 58.200 0.129 0.000 0.923 115 S CB 1.082 64.372 63.200 0.151 0.000 1.286 115 S HN 0.329 nan 8.310 nan 0.000 0.571 116 D N -0.008 120.239 120.400 -0.255 0.000 2.269 116 D HA 0.109 4.749 4.640 0.000 0.000 0.208 116 D C 0.667 176.555 176.300 -0.687 0.000 0.963 116 D CA 1.321 54.986 54.000 -0.558 0.000 0.864 116 D CB -0.256 40.022 40.800 -0.870 0.000 0.936 116 D HN 0.578 nan 8.370 nan 0.000 0.505 117 Y N -0.642 119.644 120.300 -0.022 0.000 2.444 117 Y HA 0.375 4.925 4.550 0.001 0.000 0.249 117 Y C 0.640 176.529 175.900 -0.019 0.000 1.134 117 Y CA -0.234 57.838 58.100 -0.047 0.000 1.261 117 Y CB 0.847 39.288 38.460 -0.032 0.000 1.143 117 Y HN -0.204 nan 8.280 nan 0.000 0.523 118 I N 0.510 121.161 120.570 0.134 0.000 2.468 118 I HA 0.332 4.503 4.170 0.000 0.000 0.284 118 I C -1.290 174.912 176.117 0.142 0.000 1.038 118 I CA -0.514 60.883 61.300 0.162 0.000 1.083 118 I CB 1.523 39.672 38.000 0.248 0.000 1.223 118 I HN 0.044 nan 8.210 nan 0.000 0.443 119 H N 7.249 126.261 119.070 -0.096 0.000 3.029 119 H HA 0.433 4.990 4.556 0.000 0.000 0.358 119 H C -2.892 172.385 175.328 -0.085 0.000 1.129 119 H CA -1.126 54.753 56.048 -0.281 0.000 1.230 119 H CB 3.146 32.804 29.762 -0.173 0.000 1.827 119 H HN 0.210 nan 8.280 nan 0.000 0.530 120 P HA 0.086 nan 4.420 nan 0.000 0.274 120 P C -0.571 176.759 177.300 0.050 0.000 1.231 120 P CA -0.236 62.766 63.100 -0.163 0.000 0.790 120 P CB 1.806 33.312 31.700 -0.323 0.000 0.951 121 V N 2.883 122.764 119.914 -0.054 0.000 2.973 121 V HA 0.277 4.397 4.120 0.000 0.000 0.314 121 V C -0.090 175.824 176.094 -0.300 0.000 1.066 121 V CA -0.443 61.559 62.300 -0.498 0.000 1.021 121 V CB 1.375 32.597 31.823 -1.000 0.000 1.076 121 V HN 0.701 nan 8.190 nan 0.000 0.462 122 C N 4.824 123.897 119.300 -0.377 0.000 2.398 122 C HA 0.531 4.991 4.460 0.000 0.000 0.364 122 C C 0.106 175.064 174.990 -0.053 0.000 1.219 122 C CA -0.840 58.021 59.018 -0.262 0.000 2.312 122 C CB 0.275 27.658 27.740 -0.596 0.000 2.428 122 C HN 0.725 nan 8.230 nan 0.000 0.564 123 L N 4.504 125.785 121.223 0.096 0.000 2.309 123 L HA 0.425 4.766 4.340 0.000 0.000 0.282 123 L C -1.828 175.252 176.870 0.350 0.000 1.036 123 L CA -1.334 53.626 54.840 0.199 0.000 0.806 123 L CB 1.417 43.560 42.059 0.141 0.000 1.220 123 L HN 0.471 nan 8.230 nan 0.000 0.429 124 P HA 0.107 nan 4.420 nan 0.000 0.274 124 P C -1.534 175.857 177.300 0.152 0.000 1.231 124 P CA -0.410 62.771 63.100 0.135 0.000 0.790 124 P CB 0.982 32.672 31.700 -0.016 0.000 0.951 125 D N 0.719 121.079 120.400 -0.065 0.000 2.440 125 D HA 0.197 4.837 4.640 0.000 0.000 0.258 125 D C 1.270 177.286 176.300 -0.472 0.000 1.092 125 D CA -0.930 53.053 54.000 -0.027 0.000 1.016 125 D CB 0.835 41.622 40.800 -0.021 0.000 1.141 125 D HN 0.282 nan 8.370 nan 0.000 0.552 126 R N -0.354 119.879 120.500 -0.444 0.000 2.083 126 R HA -0.219 4.121 4.340 0.000 0.000 0.237 126 R C 2.247 178.252 176.300 -0.492 0.000 1.137 126 R CA 2.496 58.145 56.100 -0.751 0.000 0.951 126 R CB -0.664 29.543 30.300 -0.156 0.000 0.851 126 R HN 0.665 nan 8.270 nan 0.000 0.434 127 E N 0.209 120.235 120.200 -0.289 0.000 2.058 127 E HA -0.107 4.243 4.350 0.000 0.000 0.194 127 E C 0.905 177.341 176.600 -0.274 0.000 0.997 127 E CA 1.614 57.879 56.400 -0.225 0.000 0.801 127 E CB -1.051 28.559 29.700 -0.150 0.000 0.746 127 E HN 0.440 nan 8.360 nan 0.000 0.450 128 T N 0.768 115.111 114.554 -0.352 0.000 2.784 128 T HA 0.404 4.755 4.350 0.000 0.000 0.291 128 T C 0.989 175.458 174.700 -0.385 0.000 0.942 128 T CA 0.731 62.579 62.100 -0.420 0.000 1.161 128 T CB 0.130 68.569 68.868 -0.714 0.000 0.885 128 T HN 0.547 nan 8.240 nan 0.000 0.534 129 L N 1.223 122.414 121.223 -0.054 0.000 2.462 129 L HA -0.123 4.218 4.340 0.000 0.000 0.463 129 L C 0.596 177.446 176.870 -0.034 0.000 0.716 129 L CA 0.244 55.117 54.840 0.057 0.000 2.997 129 L CB -0.934 41.098 42.059 -0.045 0.000 0.811 129 L HN 0.473 nan 8.230 nan 0.000 0.710 130 L N 2.584 123.685 121.223 -0.203 0.000 2.391 130 L HA 0.350 4.690 4.340 0.000 0.000 0.249 130 L C 0.117 176.770 176.870 -0.360 0.000 1.308 130 L CA 1.156 55.793 54.840 -0.338 0.000 1.209 130 L CB 0.040 41.860 42.059 -0.399 0.000 1.401 130 L HN 0.250 nan 8.230 nan 0.000 0.416 131 Q N 1.335 120.858 119.800 -0.462 0.000 2.372 131 Q HA 0.623 4.964 4.340 0.000 0.000 0.273 131 Q C -0.218 175.477 176.000 -0.508 0.000 1.078 131 Q CA -0.418 55.026 55.803 -0.598 0.000 0.806 131 Q CB 2.254 30.356 28.738 -1.061 0.000 1.332 131 Q HN 0.591 nan 8.270 nan 0.000 0.435 132 A N 1.104 123.715 122.820 -0.347 0.000 2.546 132 A HA 0.446 4.766 4.320 0.000 0.000 0.243 132 A C 1.171 178.656 177.584 -0.165 0.000 1.063 132 A CA 1.173 53.078 52.037 -0.221 0.000 0.757 132 A CB -0.671 18.230 19.000 -0.165 0.000 0.991 132 A HN 1.166 nan 8.150 nan 0.000 0.503 133 G N 0.784 109.547 108.800 -0.061 0.000 2.308 133 G HA2 -0.220 3.740 3.960 0.000 0.000 0.221 133 G HA3 -0.220 3.740 3.960 0.000 0.000 0.221 133 G C 0.145 175.158 174.900 0.188 0.000 1.032 133 G CA 0.231 45.362 45.100 0.053 0.000 0.623 133 G HN 0.776 nan 8.290 nan 0.000 0.506 134 Y N 2.346 122.608 120.300 -0.064 0.000 2.511 134 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 134 Y C 1.236 177.115 175.900 -0.035 0.000 1.177 134 Y CA -0.539 57.526 58.100 -0.057 0.000 1.422 134 Y CB 0.509 38.921 38.460 -0.079 0.000 1.271 134 Y HN 0.170 nan 8.280 nan 0.000 0.550 135 K N 1.717 122.172 120.400 0.092 0.000 2.130 135 K HA 0.650 4.970 4.320 0.000 0.000 0.268 135 K C 0.324 176.912 176.600 -0.019 0.000 0.983 135 K CA -0.540 55.770 56.287 0.038 0.000 0.893 135 K CB 1.413 33.918 32.500 0.008 0.000 1.066 135 K HN 0.858 nan 8.250 nan 0.000 0.450 136 G N 1.043 109.763 108.800 -0.134 0.000 2.685 136 G HA2 0.526 4.486 3.960 0.000 0.000 0.298 136 G HA3 0.526 4.486 3.960 0.000 0.000 0.298 136 G C -1.403 173.131 174.900 -0.610 0.000 1.277 136 G CA -0.652 44.048 45.100 -0.666 0.000 0.986 136 G HN 0.512 nan 8.290 nan 0.000 0.487 137 R N -0.465 119.667 120.500 -0.613 0.000 2.599 137 R HA 0.652 4.992 4.340 0.000 0.000 0.295 137 R C -1.593 174.571 176.300 -0.228 0.000 0.963 137 R CA -0.438 55.508 56.100 -0.258 0.000 0.883 137 R CB 2.109 32.392 30.300 -0.029 0.000 1.171 137 R HN 0.326 nan 8.270 nan 0.000 0.450 138 V N 3.010 122.890 119.914 -0.056 0.000 2.604 138 V HA 0.478 4.598 4.120 0.000 0.000 0.305 138 V C -0.357 175.757 176.094 0.034 0.000 1.043 138 V CA -0.697 61.647 62.300 0.072 0.000 0.888 138 V CB 2.105 34.062 31.823 0.223 0.000 0.995 138 V HN 0.989 nan 8.190 nan 0.000 0.429 139 T N 0.856 115.428 114.554 0.030 0.000 2.863 139 T HA 0.956 5.306 4.350 0.000 0.000 0.285 139 T C 0.006 174.653 174.700 -0.089 0.000 1.009 139 T CA -0.150 61.909 62.100 -0.068 0.000 0.989 139 T CB 2.107 70.917 68.868 -0.097 0.000 1.004 139 T HN 1.253 nan 8.240 nan 0.000 0.455 140 G N 0.301 108.956 108.800 -0.242 0.000 2.500 140 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 140 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 140 G C -2.359 172.204 174.900 -0.563 0.000 1.242 140 G CA -1.126 43.815 45.100 -0.265 0.000 0.859 140 G HN 0.686 nan 8.290 nan 0.000 0.481 141 W N -0.294 121.015 121.300 0.016 0.000 2.719 141 W HA 0.673 5.334 4.660 0.000 0.000 0.352 141 W C 0.662 177.185 176.519 0.008 0.000 1.085 141 W CA -0.040 57.306 57.345 0.001 0.000 1.187 141 W CB 1.595 31.050 29.460 -0.009 0.000 1.417 141 W HN 0.818 nan 8.180 nan 0.000 0.557 153 S N -1.559 114.199 115.700 0.097 0.000 2.502 153 S HA 0.256 4.726 4.470 0.000 0.000 0.215 153 S C 1.004 175.738 174.600 0.224 0.000 1.009 153 S CA 0.600 58.881 58.200 0.134 0.000 0.908 153 S CB -0.301 62.947 63.200 0.080 0.000 0.801 153 S HN 0.618 nan 8.310 nan 0.000 0.505 154 V N 0.075 120.049 119.914 0.099 0.000 2.997 154 V HA 0.649 4.770 4.120 0.000 0.000 0.311 154 V C 0.326 176.292 176.094 -0.213 0.000 1.066 154 V CA -1.400 60.855 62.300 -0.075 0.000 1.039 154 V CB 0.525 32.157 31.823 -0.320 0.000 1.081 154 V HN 0.307 nan 8.190 nan 0.000 0.467 155 L N 2.724 123.567 121.223 -0.634 0.000 2.559 155 L HA 0.231 4.571 4.340 0.000 0.000 0.282 155 L C 0.292 176.838 176.870 -0.539 0.000 1.232 155 L CA 1.085 55.306 54.840 -1.032 0.000 0.885 155 L CB -0.070 41.496 42.059 -0.822 0.000 1.131 155 L HN 0.854 nan 8.230 nan 0.000 0.498 156 Q N 3.613 123.115 119.800 -0.496 0.000 2.257 156 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 156 Q C -1.121 174.762 176.000 -0.195 0.000 0.997 156 Q CA -0.538 55.119 55.803 -0.244 0.000 0.873 156 Q CB 2.327 30.979 28.738 -0.144 0.000 1.312 156 Q HN 0.575 nan 8.270 nan 0.000 0.450 157 V N 1.254 121.103 119.914 -0.108 0.000 2.789 157 V HA 0.759 4.879 4.120 0.000 0.000 0.311 157 V C -1.545 174.542 176.094 -0.012 0.000 1.073 157 V CA -0.676 61.582 62.300 -0.069 0.000 0.921 157 V CB 2.287 34.064 31.823 -0.076 0.000 1.009 157 V HN 0.525 nan 8.190 nan 0.000 0.426 158 V N 6.224 126.147 119.914 0.015 0.000 2.808 158 V HA 0.658 4.778 4.120 0.000 0.000 0.308 158 V C -1.225 174.905 176.094 0.060 0.000 1.099 158 V CA -0.647 61.690 62.300 0.061 0.000 0.920 158 V CB 2.518 34.398 31.823 0.095 0.000 1.014 158 V HN 0.989 nan 8.190 nan 0.000 0.425 159 N N 6.368 125.122 118.700 0.090 0.000 2.419 159 N HA 0.688 5.428 4.740 0.000 0.000 0.277 159 N C -1.163 174.394 175.510 0.078 0.000 1.006 159 N CA -0.156 52.930 53.050 0.061 0.000 0.923 159 N CB 1.869 40.404 38.487 0.081 0.000 1.140 159 N HN 0.597 nan 8.380 nan 0.000 0.488 160 L N 2.640 123.853 121.223 -0.015 0.000 2.401 160 L HA 0.585 4.925 4.340 0.000 0.000 0.266 160 L C -2.390 174.413 176.870 -0.112 0.000 0.991 160 L CA -1.920 52.835 54.840 -0.142 0.000 0.818 160 L CB 2.965 45.036 42.059 0.020 0.000 1.321 160 L HN 0.262 nan 8.230 nan 0.000 0.413 161 P HA 0.282 nan 4.420 nan 0.000 0.284 161 P C -0.557 176.689 177.300 -0.090 0.000 1.253 161 P CA -0.298 62.720 63.100 -0.138 0.000 0.800 161 P CB 1.316 32.900 31.700 -0.192 0.000 0.961 162 I N 2.286 122.832 120.570 -0.040 0.000 2.588 162 I HA 0.079 4.249 4.170 0.000 0.000 0.283 162 I C 0.665 176.679 176.117 -0.173 0.000 1.119 162 I CA -0.300 60.930 61.300 -0.117 0.000 1.419 162 I CB 0.684 38.584 38.000 -0.167 0.000 1.394 162 I HN 0.061 nan 8.210 nan 0.000 0.562 163 V N 4.645 124.410 119.914 -0.249 0.000 2.617 163 V HA 0.104 4.224 4.120 0.000 0.000 0.298 163 V C 0.288 176.246 176.094 -0.227 0.000 1.048 163 V CA -0.753 61.360 62.300 -0.311 0.000 0.964 163 V CB 1.652 33.090 31.823 -0.642 0.000 1.004 163 V HN 0.708 nan 8.190 nan 0.000 0.466 164 E N 2.797 122.894 120.200 -0.173 0.000 2.442 164 E HA 0.036 4.387 4.350 0.000 0.000 0.262 164 E C 1.172 177.713 176.600 -0.099 0.000 1.004 164 E CA -0.133 56.197 56.400 -0.116 0.000 0.928 164 E CB 0.504 30.157 29.700 -0.078 0.000 0.937 164 E HN 0.622 nan 8.360 nan 0.000 0.446 165 R N 2.165 122.629 120.500 -0.059 0.000 2.091 165 R HA -0.131 4.209 4.340 0.000 0.000 0.238 165 R C -0.537 175.768 176.300 0.008 0.000 1.136 165 R CA 1.782 57.872 56.100 -0.016 0.000 0.959 165 R CB -1.201 29.103 30.300 0.008 0.000 0.856 165 R HN 0.460 nan 8.270 nan 0.000 0.437 166 P HA -0.086 nan 4.420 nan 0.000 0.218 166 P C 1.333 178.656 177.300 0.039 0.000 1.149 166 P CA 0.963 64.078 63.100 0.025 0.000 0.817 166 P CB 0.101 31.810 31.700 0.015 0.000 0.785 167 V N -0.923 118.999 119.914 0.014 0.000 2.453 167 V HA -0.236 3.884 4.120 0.000 0.000 0.247 167 V C 2.477 178.607 176.094 0.061 0.000 1.048 167 V CA 1.729 64.050 62.300 0.035 0.000 1.049 167 V CB -1.395 30.422 31.823 -0.010 0.000 0.672 167 V HN 0.203 nan 8.190 nan 0.000 0.457 168 c N 0.082 118.672 118.600 -0.016 0.000 2.432 168 c HA -0.163 4.407 4.570 0.000 0.000 0.277 168 c C 2.752 176.999 174.090 0.262 0.000 1.249 168 c CA 1.053 57.407 56.329 0.040 0.000 1.725 168 c CB -0.967 41.523 42.510 -0.033 0.000 2.028 168 c HN 0.537 nan 8.230 nan 0.000 0.477 169 K N 0.573 121.086 120.400 0.187 0.000 2.147 169 K HA -0.139 4.181 4.320 0.000 0.000 0.205 169 K C 1.387 178.084 176.600 0.163 0.000 1.049 169 K CA 1.472 57.868 56.287 0.181 0.000 0.936 169 K CB -0.240 32.330 32.500 0.117 0.000 0.722 169 K HN 0.475 nan 8.250 nan 0.000 0.446 170 D N 0.216 120.705 120.400 0.149 0.000 2.224 170 D HA -0.042 4.598 4.640 0.000 0.000 0.205 170 D C 1.420 177.819 176.300 0.164 0.000 0.965 170 D CA 0.896 54.974 54.000 0.131 0.000 0.852 170 D CB 0.050 40.916 40.800 0.110 0.000 0.947 170 D HN -0.031 nan 8.370 nan 0.000 0.494 171 S N -0.794 115.054 115.700 0.246 0.000 2.607 171 S HA 0.026 4.497 4.470 0.000 0.000 0.224 171 S C 0.954 175.716 174.600 0.270 0.000 0.969 171 S CA 0.261 58.628 58.200 0.278 0.000 0.927 171 S CB 0.386 63.848 63.200 0.435 0.000 0.772 171 S HN 0.191 nan 8.310 nan 0.000 0.533 172 T N 0.548 115.243 114.554 0.235 0.000 2.864 172 T HA 0.375 4.726 4.350 0.000 0.000 0.299 172 T C 0.467 175.211 174.700 0.074 0.000 1.166 172 T CA -0.931 61.261 62.100 0.152 0.000 1.007 172 T CB 1.312 70.249 68.868 0.115 0.000 1.219 172 T HN 0.229 nan 8.240 nan 0.000 0.506 173 R N 1.849 122.360 120.500 0.018 0.000 2.280 173 R HA 0.296 4.637 4.340 0.000 0.000 0.195 173 R C 0.634 176.908 176.300 -0.044 0.000 0.935 173 R CA -0.112 55.982 56.100 -0.009 0.000 1.033 173 R CB -0.067 30.218 30.300 -0.025 0.000 0.964 173 R HN 0.365 nan 8.270 nan 0.000 0.489 174 I N 2.781 123.304 120.570 -0.079 0.000 2.634 174 I HA 0.070 4.241 4.170 0.000 0.000 0.284 174 I C 0.501 176.590 176.117 -0.046 0.000 1.124 174 I CA -0.379 60.841 61.300 -0.132 0.000 1.417 174 I CB 0.633 38.472 38.000 -0.269 0.000 1.396 174 I HN 0.219 nan 8.210 nan 0.000 0.571 175 R N 6.203 126.672 120.500 -0.052 0.000 2.288 175 R HA 0.240 4.581 4.340 0.000 0.000 0.330 175 R C -0.695 175.631 176.300 0.044 0.000 1.069 175 R CA -0.523 55.575 56.100 -0.004 0.000 0.941 175 R CB 0.300 30.583 30.300 -0.028 0.000 0.998 175 R HN 0.375 nan 8.270 nan 0.000 0.452 176 I N 5.293 125.921 120.570 0.096 0.000 2.352 176 I HA 0.076 4.246 4.170 0.000 0.000 0.290 176 I C 1.127 177.313 176.117 0.114 0.000 1.036 176 I CA -0.038 61.356 61.300 0.157 0.000 1.336 176 I CB 0.695 38.824 38.000 0.215 0.000 1.407 176 I HN 0.700 nan 8.210 nan 0.000 0.497 177 T N 1.200 115.822 114.554 0.114 0.000 2.884 177 T HA 0.288 4.639 4.350 0.000 0.000 0.277 177 T C 0.763 175.519 174.700 0.092 0.000 0.976 177 T CA -0.641 61.505 62.100 0.076 0.000 0.956 177 T CB 1.506 70.403 68.868 0.049 0.000 1.113 177 T HN 0.466 nan 8.240 nan 0.000 0.554 178 D N 0.404 120.838 120.400 0.056 0.000 2.371 178 D HA -0.022 4.618 4.640 0.000 0.000 0.221 178 D C 0.907 177.238 176.300 0.051 0.000 0.986 178 D CA 0.502 54.531 54.000 0.048 0.000 0.899 178 D CB -0.114 40.685 40.800 -0.001 0.000 0.902 178 D HN 0.464 nan 8.370 nan 0.000 0.530 179 N N 0.097 118.839 118.700 0.070 0.000 2.313 179 N HA 0.099 4.839 4.740 0.000 0.000 0.207 179 N C 0.232 175.877 175.510 0.225 0.000 1.141 179 N CA 0.226 53.336 53.050 0.100 0.000 0.830 179 N CB 0.617 39.124 38.487 0.034 0.000 1.008 179 N HN 0.277 nan 8.380 nan 0.000 0.481 180 M N -0.065 119.689 119.600 0.256 0.000 2.631 180 M HA 0.509 4.990 4.480 0.000 0.000 0.288 180 M C -1.194 175.292 176.300 0.310 0.000 1.260 180 M CA -1.053 54.389 55.300 0.236 0.000 0.842 180 M CB 2.616 35.337 32.600 0.201 0.000 1.743 180 M HN -0.043 nan 8.290 nan 0.000 0.461 181 F N -0.306 119.674 119.950 0.050 0.000 2.686 181 F HA 0.880 5.407 4.527 0.001 0.000 0.311 181 F C -1.342 174.351 175.800 -0.179 0.000 1.128 181 F CA -1.449 56.502 58.000 -0.081 0.000 0.946 181 F CB 0.909 39.794 39.000 -0.192 0.000 1.336 181 F HN 0.904 nan 8.300 nan 0.000 0.457 182 c N 1.870 120.380 118.600 -0.149 0.000 2.889 182 c HA 1.033 5.604 4.570 0.000 0.000 0.307 182 c C -0.773 173.120 174.090 -0.329 0.000 1.251 182 c CA 0.053 56.089 56.329 -0.489 0.000 1.593 182 c CB 0.875 42.767 42.510 -1.030 0.000 2.104 182 c HN 1.728 nan 8.230 nan 0.000 0.476 183 A N 1.481 124.135 122.820 -0.277 0.000 2.549 183 A HA 0.766 5.086 4.320 0.000 0.000 0.297 183 A C -1.623 175.956 177.584 -0.010 0.000 1.061 183 A CA -0.464 51.471 52.037 -0.169 0.000 0.690 183 A CB 0.718 19.633 19.000 -0.142 0.000 1.287 183 A HN 0.926 nan 8.150 nan 0.000 0.402 184 Y N 1.401 121.830 120.300 0.216 0.000 2.326 184 Y HA 0.343 4.893 4.550 0.000 0.000 0.333 184 Y C 1.026 177.041 175.900 0.192 0.000 1.240 184 Y CA 0.419 58.623 58.100 0.173 0.000 1.365 184 Y CB 0.807 39.329 38.460 0.103 0.000 1.289 184 Y HN 0.590 nan 8.280 nan 0.000 0.548 185 K N 2.586 123.195 120.400 0.349 0.000 2.382 185 K HA 0.120 4.440 4.320 0.000 0.000 0.275 185 K C -2.053 174.618 176.600 0.118 0.000 1.009 185 K CA -1.344 55.077 56.287 0.223 0.000 0.970 185 K CB -0.149 32.466 32.500 0.191 0.000 0.934 185 K HN 0.430 nan 8.250 nan 0.000 0.479 186 P HA -0.160 nan 4.420 nan 0.000 0.116 186 P C -1.003 176.313 177.300 0.026 0.000 0.836 186 P CA 0.713 63.816 63.100 0.003 0.000 1.148 186 P CB -0.047 31.644 31.700 -0.016 0.000 1.585 187 R N 2.062 122.390 120.500 -0.287 0.000 2.393 187 R HA 0.599 4.940 4.340 0.000 0.000 0.315 187 R C -0.423 175.884 176.300 0.011 0.000 0.952 187 R CA -0.235 55.811 56.100 -0.091 0.000 0.842 187 R CB 1.020 31.270 30.300 -0.084 0.000 1.163 187 R HN 0.434 nan 8.270 nan 0.000 0.450 188 G N 2.827 111.688 108.800 0.101 0.000 2.931 188 G HA2 0.013 3.973 3.960 0.000 0.000 0.675 188 G HA3 0.013 3.973 3.960 0.000 0.000 0.675 188 G C -1.821 173.200 174.900 0.203 0.000 1.339 188 G CA -0.938 44.257 45.100 0.158 0.000 0.866 188 G HN 0.630 nan 8.290 nan 0.000 0.616 189 D N -0.221 120.269 120.400 0.150 0.000 2.661 189 D HA 0.739 5.380 4.640 0.000 0.000 0.228 189 D C 0.213 176.591 176.300 0.131 0.000 1.210 189 D CA 0.151 54.237 54.000 0.144 0.000 0.826 189 D CB 1.901 42.768 40.800 0.111 0.000 1.542 189 D HN 0.924 nan 8.370 nan 0.000 0.447 190 A N 0.632 123.538 122.820 0.144 0.000 2.312 190 A HA 0.716 5.036 4.320 0.000 0.000 0.326 190 A C -0.514 177.126 177.584 0.094 0.000 1.172 190 A CA -0.435 51.685 52.037 0.139 0.000 0.821 190 A CB 0.505 19.634 19.000 0.215 0.000 1.166 190 A HN 0.723 nan 8.150 nan 0.000 0.493 191 c N 0.319 118.970 118.600 0.085 0.000 2.822 191 c HA 0.559 5.129 4.570 0.000 0.000 0.341 191 c C 1.809 175.947 174.090 0.079 0.000 1.301 191 c CA -0.230 56.146 56.329 0.078 0.000 1.706 191 c CB 1.537 44.095 42.510 0.081 0.000 2.178 191 c HN 1.097 nan 8.230 nan 0.000 0.481 192 E N 0.974 121.229 120.200 0.092 0.000 2.160 192 E HA -0.089 4.261 4.350 0.000 0.000 0.195 192 E C 1.979 178.651 176.600 0.121 0.000 0.991 192 E CA 1.967 58.435 56.400 0.114 0.000 0.810 192 E CB -0.505 29.260 29.700 0.108 0.000 0.742 192 E HN 0.887 nan 8.360 nan 0.000 0.466 193 G N -0.125 108.737 108.800 0.103 0.000 2.509 193 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 193 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 193 G C 0.931 175.902 174.900 0.119 0.000 1.124 193 G CA 0.802 45.963 45.100 0.102 0.000 0.776 193 G HN 0.233 nan 8.290 nan 0.000 0.547 194 D N 0.573 121.045 120.400 0.119 0.000 2.340 194 D HA 0.082 4.723 4.640 0.000 0.000 0.220 194 D C 0.992 177.369 176.300 0.127 0.000 1.039 194 D CA 0.071 54.147 54.000 0.126 0.000 0.866 194 D CB 0.227 41.096 40.800 0.115 0.000 0.913 194 D HN 0.064 nan 8.370 nan 0.000 0.523 195 S N -0.271 115.513 115.700 0.139 0.000 2.571 195 S HA 0.203 4.673 4.470 0.000 0.000 0.298 195 S C 1.652 176.309 174.600 0.095 0.000 1.280 195 S CA 0.940 59.240 58.200 0.165 0.000 1.052 195 S CB 0.780 64.168 63.200 0.313 0.000 0.799 195 S HN 0.522 nan 8.310 nan 0.000 0.501 196 G N 2.104 110.951 108.800 0.079 0.000 2.284 196 G HA2 -0.206 3.755 3.960 0.000 0.000 0.247 196 G HA3 -0.206 3.755 3.960 0.000 0.000 0.247 196 G C 0.442 175.421 174.900 0.130 0.000 1.012 196 G CA 0.058 45.196 45.100 0.064 0.000 0.618 196 G HN 1.175 nan 8.290 nan 0.000 0.521 197 G N 1.285 110.177 108.800 0.154 0.000 2.606 197 G HA2 0.573 4.534 3.960 0.000 0.000 0.252 197 G HA3 0.573 4.534 3.960 0.000 0.000 0.252 197 G C -1.867 173.171 174.900 0.231 0.000 1.206 197 G CA -0.109 45.102 45.100 0.186 0.000 0.861 197 G HN 0.410 nan 8.290 nan 0.000 0.561 198 P HA 0.295 nan 4.420 nan 0.000 0.286 198 P C -1.409 176.081 177.300 0.315 0.000 1.261 198 P CA -0.528 62.734 63.100 0.269 0.000 0.821 198 P CB 1.507 33.336 31.700 0.214 0.000 1.013 199 F N 4.500 124.563 119.950 0.188 0.000 2.375 199 F HA 0.394 4.922 4.527 0.000 0.000 0.361 199 F C -0.544 175.329 175.800 0.122 0.000 1.117 199 F CA -0.640 57.433 58.000 0.122 0.000 1.037 199 F CB 0.797 39.786 39.000 -0.019 0.000 1.192 199 F HN 0.171 nan 8.300 nan 0.000 0.452 200 V N 4.352 124.197 119.914 -0.114 0.000 2.881 200 V HA 0.718 4.838 4.120 0.000 0.000 0.316 200 V C -0.686 175.425 176.094 0.027 0.000 1.070 200 V CA -0.934 61.395 62.300 0.048 0.000 0.976 200 V CB 2.060 33.972 31.823 0.148 0.000 1.038 200 V HN 0.827 nan 8.190 nan 0.000 0.446 201 M N 2.587 122.282 119.600 0.158 0.000 2.386 201 M HA 0.516 4.996 4.480 0.000 0.000 0.293 201 M C -0.890 175.346 176.300 -0.106 0.000 1.120 201 M CA -0.526 54.793 55.300 0.032 0.000 0.909 201 M CB 2.690 35.292 32.600 0.004 0.000 1.661 201 M HN 0.814 nan 8.290 nan 0.000 0.452 202 K N 1.251 121.333 120.400 -0.530 0.000 2.227 202 K HA 0.391 4.711 4.320 0.000 0.000 0.280 202 K C 0.198 176.553 176.600 -0.408 0.000 1.041 202 K CA -0.131 55.623 56.287 -0.889 0.000 0.905 202 K CB 1.589 33.171 32.500 -1.530 0.000 1.068 202 K HN 0.738 nan 8.250 nan 0.000 0.470 203 S N 3.463 119.029 115.700 -0.224 0.000 2.163 203 S HA -0.133 4.337 4.470 0.000 0.000 0.151 203 S C 0.717 175.222 174.600 -0.157 0.000 1.382 203 S CA 1.033 59.166 58.200 -0.113 0.000 2.383 203 S CB -0.414 62.828 63.200 0.070 0.000 0.325 203 S HN 1.033 nan 8.310 nan 0.000 0.349 204 N N 0.912 119.602 118.700 -0.017 0.000 2.048 204 N HA -0.379 4.362 4.740 0.000 0.000 0.229 204 N C -0.074 175.419 175.510 -0.028 0.000 1.384 204 N CA 1.158 54.205 53.050 -0.004 0.000 0.812 204 N CB -1.844 36.664 38.487 0.036 0.000 1.303 204 N HN 0.740 nan 8.380 nan 0.000 0.639 205 N N -0.990 117.668 118.700 -0.071 0.000 2.693 205 N HA -0.202 4.538 4.740 0.000 0.000 0.249 205 N C -0.807 174.613 175.510 -0.150 0.000 1.119 205 N CA 0.667 53.639 53.050 -0.131 0.000 0.717 205 N CB -0.426 38.010 38.487 -0.086 0.000 1.071 205 N HN 0.538 nan 8.380 nan 0.000 0.555 206 R N -0.513 119.907 120.500 -0.133 0.000 2.598 206 R HA 0.349 4.689 4.340 0.000 0.000 0.279 206 R C -0.624 175.496 176.300 -0.301 0.000 0.984 206 R CA -0.446 55.551 56.100 -0.172 0.000 0.999 206 R CB 0.767 30.911 30.300 -0.260 0.000 1.114 206 R HN 0.093 nan 8.270 nan 0.000 0.493 207 W N 1.581 122.721 121.300 -0.266 0.000 2.365 207 W HA 0.300 4.960 4.660 0.000 0.000 0.316 207 W C -0.525 175.663 176.519 -0.551 0.000 1.164 207 W CA 0.035 57.207 57.345 -0.288 0.000 1.204 207 W CB 0.603 29.887 29.460 -0.292 0.000 1.213 207 W HN 0.394 nan 8.180 nan 0.000 0.539 208 Y N 1.110 121.395 120.300 -0.025 0.000 2.409 208 Y HA 0.223 4.774 4.550 0.000 0.000 0.343 208 Y C 0.076 175.952 175.900 -0.039 0.000 0.973 208 Y CA -1.365 56.696 58.100 -0.066 0.000 1.064 208 Y CB 1.923 40.355 38.460 -0.047 0.000 1.207 208 Y HN 0.311 nan 8.280 nan 0.000 0.452 209 Q N 3.456 123.314 119.800 0.097 0.000 2.377 209 Q HA 0.216 4.556 4.340 0.000 0.000 0.249 209 Q C -0.040 176.091 176.000 0.218 0.000 1.005 209 Q CA -0.409 55.466 55.803 0.120 0.000 0.912 209 Q CB 0.619 29.393 28.738 0.060 0.000 1.223 209 Q HN 0.758 nan 8.270 nan 0.000 0.459 210 M N 1.953 121.718 119.600 0.275 0.000 2.435 210 M HA 0.276 4.756 4.480 0.000 0.000 0.265 210 M C 0.766 177.273 176.300 0.345 0.000 1.104 210 M CA 0.586 56.027 55.300 0.234 0.000 1.140 210 M CB -0.030 32.650 32.600 0.132 0.000 1.372 210 M HN 0.575 nan 8.290 nan 0.000 0.456 211 G N 0.141 109.224 108.800 0.470 0.000 2.725 211 G HA2 0.748 4.708 3.960 0.000 0.000 0.288 211 G HA3 0.748 4.708 3.960 0.000 0.000 0.288 211 G C -1.463 173.667 174.900 0.384 0.000 1.399 211 G CA -0.578 44.780 45.100 0.431 0.000 0.859 211 G HN 0.133 nan 8.290 nan 0.000 0.479 212 I N 0.491 121.253 120.570 0.321 0.000 2.499 212 I HA 0.239 4.409 4.170 0.000 0.000 0.288 212 I C -0.151 176.084 176.117 0.197 0.000 1.048 212 I CA -1.014 60.448 61.300 0.270 0.000 1.062 212 I CB 2.457 40.576 38.000 0.199 0.000 1.238 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 5.037 125.044 119.914 0.155 0.000 2.475 213 V HA -0.063 4.058 4.120 0.000 0.000 0.292 213 V C 1.125 177.208 176.094 -0.018 0.000 1.003 213 V CA 0.716 62.927 62.300 -0.149 0.000 1.120 213 V CB 0.837 32.639 31.823 -0.034 0.000 0.937 213 V HN 0.962 nan 8.190 nan 0.000 0.476 214 S N 4.915 120.549 115.700 -0.109 0.000 2.460 214 S HA 0.164 4.634 4.470 0.000 0.000 0.226 214 S C 0.019 174.823 174.600 0.341 0.000 1.057 214 S CA 0.406 58.737 58.200 0.219 0.000 0.948 214 S CB 0.267 63.611 63.200 0.240 0.000 0.822 214 S HN 0.925 nan 8.310 nan 0.000 0.512 215 W N -1.122 120.133 121.300 -0.076 0.000 3.319 215 W HA 0.629 5.289 4.660 0.000 0.000 0.300 215 W C -0.883 175.636 176.519 -0.001 0.000 1.244 215 W CA -0.762 56.538 57.345 -0.074 0.000 1.193 215 W CB 0.036 29.414 29.460 -0.136 0.000 1.359 215 W HN 0.098 nan 8.180 nan 0.000 0.568 216 G N 1.078 109.987 108.800 0.182 0.000 2.513 216 G HA2 0.509 4.469 3.960 0.000 0.000 0.317 216 G HA3 0.509 4.469 3.960 0.000 0.000 0.317 216 G C -0.582 174.462 174.900 0.240 0.000 1.277 216 G CA -0.711 44.456 45.100 0.111 0.000 0.955 216 G HN 0.697 nan 8.290 nan 0.000 0.484 217 E N 1.083 121.430 120.200 0.246 0.000 2.498 217 E HA 0.167 4.517 4.350 0.000 0.000 0.203 217 E C 1.313 177.990 176.600 0.129 0.000 1.013 217 E CA -0.207 56.335 56.400 0.236 0.000 0.927 217 E CB 1.130 31.025 29.700 0.326 0.000 1.012 217 E HN 0.520 nan 8.360 nan 0.000 0.482 221 R N 2.210 122.736 120.500 0.043 0.000 2.251 221 R HA -0.168 4.172 4.340 0.000 0.000 0.320 221 R C -0.078 176.243 176.300 0.035 0.000 0.974 221 R CA 1.042 57.166 56.100 0.041 0.000 0.985 221 R CB -0.157 30.176 30.300 0.055 0.000 0.760 221 R HN 0.513 nan 8.270 nan 0.000 0.415 222 D N 0.299 120.716 120.400 0.029 0.000 2.325 222 D HA 0.112 4.753 4.640 0.000 0.000 0.234 222 D C 1.158 177.468 176.300 0.017 0.000 1.122 222 D CA 0.668 54.680 54.000 0.020 0.000 0.850 222 D CB -0.062 40.747 40.800 0.016 0.000 0.921 222 D HN 0.515 nan 8.370 nan 0.000 0.513 223 G N 0.211 109.031 108.800 0.033 0.000 2.516 223 G HA2 0.147 4.108 3.960 0.000 0.000 0.276 223 G HA3 0.147 4.108 3.960 0.000 0.000 0.276 223 G C 0.930 175.810 174.900 -0.033 0.000 1.390 223 G CA -0.239 44.883 45.100 0.037 0.000 1.050 223 G HN 0.010 nan 8.290 nan 0.000 0.519 224 K N -1.606 118.738 120.400 -0.093 0.000 2.309 224 K HA 0.206 4.526 4.320 0.000 0.000 0.210 224 K C -0.109 176.197 176.600 -0.491 0.000 1.114 224 K CA 0.392 56.436 56.287 -0.405 0.000 0.912 224 K CB 0.375 32.420 32.500 -0.759 0.000 1.198 224 K HN 0.509 nan 8.250 nan 0.000 0.471 225 Y N 0.057 120.384 120.300 0.044 0.000 2.675 225 Y HA 0.549 5.099 4.550 0.001 0.000 0.328 225 Y C 0.581 176.383 175.900 -0.163 0.000 1.092 225 Y CA -1.445 56.587 58.100 -0.114 0.000 1.190 225 Y CB 1.145 39.404 38.460 -0.334 0.000 1.350 225 Y HN -0.035 nan 8.280 nan 0.000 0.525 226 G N 0.140 108.877 108.800 -0.105 0.000 2.400 226 G HA2 0.608 4.568 3.960 0.000 0.000 0.333 226 G HA3 0.608 4.568 3.960 0.000 0.000 0.333 226 G C -1.880 172.585 174.900 -0.725 0.000 1.143 226 G CA -0.423 44.510 45.100 -0.279 0.000 0.914 226 G HN 0.288 nan 8.290 nan 0.000 0.480 227 F N 0.056 119.414 119.950 -0.987 0.000 2.508 227 F HA 0.604 5.131 4.527 0.000 0.000 0.325 227 F C -0.648 174.470 175.800 -1.136 0.000 1.090 227 F CA -0.710 56.638 58.000 -1.088 0.000 0.945 227 F CB 2.227 40.097 39.000 -1.883 0.000 1.156 227 F HN 0.309 nan 8.300 nan 0.000 0.463 228 Y N -0.325 119.530 120.300 -0.741 0.000 2.499 228 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 228 Y C 0.166 175.785 175.900 -0.467 0.000 0.987 228 Y CA -1.486 56.187 58.100 -0.712 0.000 1.044 228 Y CB 1.640 39.311 38.460 -1.316 0.000 1.245 228 Y HN 0.414 nan 8.280 nan 0.000 0.461 229 T N 2.388 116.935 114.554 -0.012 0.000 2.870 229 T HA -0.012 4.339 4.350 0.000 0.000 0.300 229 T C -0.268 174.577 174.700 0.241 0.000 0.989 229 T CA -0.145 62.032 62.100 0.130 0.000 1.139 229 T CB -0.142 68.823 68.868 0.161 0.000 0.920 229 T HN 0.455 nan 8.240 nan 0.000 0.537 230 H N 4.444 123.654 119.070 0.233 0.000 3.067 230 H HA 0.166 4.722 4.556 0.000 0.000 0.265 230 H C 1.048 176.529 175.328 0.254 0.000 1.234 230 H CA -0.516 55.740 56.048 0.346 0.000 1.452 230 H CB -0.035 29.897 29.762 0.283 0.000 1.527 230 H HN 0.386 nan 8.280 nan 0.000 0.486 231 V N 5.989 126.158 119.914 0.425 0.000 2.287 231 V HA -0.304 3.816 4.120 0.000 0.000 0.248 231 V C 2.235 178.538 176.094 0.347 0.000 1.053 231 V CA 1.965 64.472 62.300 0.345 0.000 1.027 231 V CB -0.906 31.094 31.823 0.295 0.000 0.646 231 V HN 0.610 nan 8.190 nan 0.000 0.447 232 F N 1.373 121.518 119.950 0.324 0.000 2.126 232 F HA -0.170 4.357 4.527 0.000 0.000 0.299 232 F C 2.566 178.461 175.800 0.157 0.000 1.096 232 F CA 1.619 59.754 58.000 0.225 0.000 1.255 232 F CB -0.346 38.782 39.000 0.215 0.000 0.997 232 F HN -0.028 nan 8.300 nan 0.000 0.479 233 R N 0.391 120.872 120.500 -0.032 0.000 2.200 233 R HA -0.075 4.265 4.340 0.000 0.000 0.234 233 R C 1.682 177.893 176.300 -0.148 0.000 1.127 233 R CA 1.214 57.165 56.100 -0.248 0.000 0.989 233 R CB -0.700 29.449 30.300 -0.252 0.000 0.869 233 R HN 0.399 nan 8.270 nan 0.000 0.459 234 L N -0.235 120.985 121.223 -0.006 0.000 2.857 234 L HA 0.189 4.529 4.340 0.000 0.000 0.249 234 L C 1.971 178.933 176.870 0.154 0.000 1.172 234 L CA -0.133 54.781 54.840 0.122 0.000 0.980 234 L CB 0.099 42.283 42.059 0.208 0.000 1.299 234 L HN -0.042 nan 8.230 nan 0.000 0.535 235 K N 1.793 122.185 120.400 -0.013 0.000 2.152 235 K HA -0.227 4.093 4.320 0.000 0.000 0.206 235 K C 2.462 179.050 176.600 -0.021 0.000 1.048 235 K CA 1.837 58.117 56.287 -0.012 0.000 0.933 235 K CB 0.114 32.566 32.500 -0.080 0.000 0.721 235 K HN 0.301 nan 8.250 nan 0.000 0.447 236 K N 0.374 120.753 120.400 -0.035 0.000 2.063 236 K HA -0.210 4.110 4.320 0.000 0.000 0.208 236 K C 1.530 178.139 176.600 0.015 0.000 1.048 236 K CA 1.709 57.985 56.287 -0.019 0.000 0.928 236 K CB -1.445 31.049 32.500 -0.010 0.000 0.713 236 K HN 0.575 nan 8.250 nan 0.000 0.442 237 W N 0.806 122.060 121.300 -0.076 0.000 2.381 237 W HA -0.056 4.604 4.660 0.000 0.000 0.301 237 W C 1.752 178.179 176.519 -0.152 0.000 1.205 237 W CA 1.640 58.914 57.345 -0.119 0.000 1.285 237 W CB -0.113 29.268 29.460 -0.131 0.000 1.133 237 W HN 0.243 nan 8.180 nan 0.000 0.521 238 I N 0.649 121.107 120.570 -0.186 0.000 2.118 238 I HA -0.421 3.749 4.170 0.000 0.000 0.241 238 I C 2.562 178.356 176.117 -0.540 0.000 1.070 238 I CA 2.001 63.029 61.300 -0.453 0.000 1.327 238 I CB -0.913 37.011 38.000 -0.126 0.000 1.034 238 I HN 0.103 nan 8.210 nan 0.000 0.405 239 Q N 0.396 120.000 119.800 -0.328 0.000 2.124 239 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 239 Q C 2.256 178.048 176.000 -0.347 0.000 0.977 239 Q CA 1.588 57.213 55.803 -0.298 0.000 0.850 239 Q CB -0.148 28.491 28.738 -0.165 0.000 0.901 239 Q HN 0.398 nan 8.270 nan 0.000 0.429 240 K N 0.335 120.523 120.400 -0.354 0.000 2.026 240 K HA -0.150 4.171 4.320 0.000 0.000 0.208 240 K C 1.943 178.273 176.600 -0.450 0.000 1.048 240 K CA 1.271 57.364 56.287 -0.325 0.000 0.929 240 K CB 0.045 32.393 32.500 -0.255 0.000 0.713 240 K HN 0.026 nan 8.250 nan 0.000 0.439 241 V N 1.655 121.131 119.914 -0.730 0.000 2.295 241 V HA -0.264 3.856 4.120 0.000 0.000 0.246 241 V C 2.311 177.907 176.094 -0.830 0.000 1.049 241 V CA 1.826 63.599 62.300 -0.878 0.000 1.024 241 V CB -0.336 30.697 31.823 -1.316 0.000 0.648 241 V HN 0.331 nan 8.190 nan 0.000 0.447 242 I N -0.061 119.948 120.570 -0.934 0.000 2.252 242 I HA -0.182 3.988 4.170 0.000 0.000 0.245 242 I C 2.279 178.178 176.117 -0.364 0.000 1.102 242 I CA 1.422 62.196 61.300 -0.877 0.000 1.385 242 I CB -0.497 36.918 38.000 -0.974 0.000 1.064 242 I HN 0.302 nan 8.210 nan 0.000 0.414 243 D N 0.655 120.872 120.400 -0.304 0.000 2.097 243 D HA -0.100 4.540 4.640 0.000 0.000 0.195 243 D C 1.297 177.529 176.300 -0.113 0.000 0.989 243 D CA 1.019 54.921 54.000 -0.163 0.000 0.827 243 D CB -0.138 40.575 40.800 -0.145 0.000 0.966 243 D HN 0.416 nan 8.370 nan 0.000 0.456 244 Q N 0.000 119.712 119.800 -0.147 0.000 2.315 244 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 244 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 244 Q CB 0.000 28.682 28.738 -0.094 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481