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 3mdq_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRIGVIDXGT NTFHLLITDI VNDRPHTLVN EKSAVGLGKG GITKGFITEE DATA SEQUENCE AXDRALDTLK KFRVILDEHA VVHVIATGTS AVRSGSNKQV LIDRIKKEVN DATA SEQUENCE IDVEVIDGAR EAELIFRGVQ QAVPXEDHIS LAXDIGGGSV EFIIGNKNEI DATA SEQUENCE LWKQSFEIGG QRLIDRFHVH DPXREDDRVX XHNYFDEVLV PLEKAINTWR DATA SEQUENCE PTQLIGCSGT FDTLAEXNIQ HHREKIALEK QTSYLLSLPD FNRLRKQLVA DATA SEQUENCE STRRERLAIA GXIELRADXV VVAICLIEHV LKLVSTNAIT VSTYSLKEGV DATA SEQUENCE LYTXLDGVKV GS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 3 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 3 Q CB 0.000 28.662 28.738 -0.127 0.000 1.108 4 R N 0.771 121.219 120.500 -0.087 0.000 2.590 4 R HA 0.362 4.702 4.340 0.000 0.000 0.274 4 R C -0.335 175.925 176.300 -0.067 0.000 1.061 4 R CA 0.443 56.503 56.100 -0.066 0.000 1.081 4 R CB 0.222 30.488 30.300 -0.057 0.000 0.984 4 R HN 0.364 nan 8.270 nan 0.000 0.448 5 I N 0.833 121.379 120.570 -0.040 0.000 2.433 5 I HA 0.348 4.518 4.170 0.000 0.000 0.292 5 I C 0.424 176.503 176.117 -0.064 0.000 1.001 5 I CA -0.614 60.677 61.300 -0.015 0.000 1.119 5 I CB 2.282 40.267 38.000 -0.026 0.000 1.289 5 I HN 0.639 nan 8.210 nan 0.000 0.438 6 G N 5.236 114.007 108.800 -0.048 0.000 2.470 6 G HA2 0.647 4.608 3.960 0.000 0.000 0.320 6 G HA3 0.647 4.608 3.960 0.000 0.000 0.320 6 G C -1.200 173.659 174.900 -0.068 0.000 1.245 6 G CA -0.360 44.693 45.100 -0.077 0.000 0.935 6 G HN 0.324 nan 8.290 nan 0.000 0.476 7 V N 3.322 123.178 119.914 -0.095 0.000 2.540 7 V HA 0.491 4.611 4.120 0.000 0.000 0.302 7 V C -0.309 175.739 176.094 -0.076 0.000 1.035 7 V CA -0.620 61.633 62.300 -0.079 0.000 0.873 7 V CB 1.681 33.448 31.823 -0.093 0.000 0.992 7 V HN 0.662 nan 8.190 nan 0.000 0.428 8 I N 3.866 124.414 120.570 -0.037 0.000 2.406 8 I HA 0.465 4.636 4.170 0.000 0.000 0.290 8 I C -0.404 175.701 176.117 -0.019 0.000 0.999 8 I CA -0.236 61.067 61.300 0.005 0.000 1.124 8 I CB 1.873 39.919 38.000 0.077 0.000 1.289 8 I HN 0.610 nan 8.210 nan 0.000 0.441 12 T N 0.533 115.188 114.554 0.168 0.000 2.777 12 T HA -0.089 4.261 4.350 0.000 0.000 0.266 12 T C 2.114 176.887 174.700 0.122 0.000 1.040 12 T CA 1.911 64.093 62.100 0.137 0.000 1.141 12 T CB -0.112 68.808 68.868 0.086 0.000 0.868 12 T HN 0.376 nan 8.240 nan 0.000 0.444 13 N N 0.157 118.927 118.700 0.116 0.000 2.428 13 N HA 0.089 4.829 4.740 0.000 0.000 0.181 13 N C 0.350 175.892 175.510 0.054 0.000 1.028 13 N CA 0.715 53.804 53.050 0.066 0.000 0.877 13 N CB 0.244 38.768 38.487 0.061 0.000 1.064 13 N HN 0.240 nan 8.380 nan 0.000 0.434 14 T N 1.159 115.787 114.554 0.123 0.000 2.824 14 T HA 0.448 4.798 4.350 0.000 0.000 0.282 14 T C -0.892 173.935 174.700 0.212 0.000 0.993 14 T CA -0.518 61.616 62.100 0.057 0.000 0.967 14 T CB 1.321 70.181 68.868 -0.014 0.000 0.960 14 T HN -0.182 nan 8.240 nan 0.000 0.441 15 F N 2.769 122.640 119.950 -0.132 0.000 2.399 15 F HA 0.453 4.980 4.527 0.000 0.000 0.334 15 F C 1.000 176.777 175.800 -0.039 0.000 1.097 15 F CA -1.007 56.994 58.000 0.002 0.000 1.076 15 F CB 0.884 39.884 39.000 0.000 0.000 1.162 15 F HN 0.484 nan 8.300 nan 0.000 0.495 16 H N 3.054 122.367 119.070 0.405 0.000 2.622 16 H HA 0.519 5.075 4.556 0.000 0.000 0.363 16 H C -1.329 173.987 175.328 -0.020 0.000 1.151 16 H CA -0.863 55.299 56.048 0.191 0.000 1.184 16 H CB 2.918 32.722 29.762 0.069 0.000 1.643 16 H HN 0.432 nan 8.280 nan 0.000 0.531 17 L N 3.617 124.685 121.223 -0.258 0.000 2.376 17 L HA 0.364 4.704 4.340 0.000 0.000 0.275 17 L C -1.737 174.958 176.870 -0.291 0.000 0.987 17 L CA -0.708 53.821 54.840 -0.518 0.000 0.828 17 L CB 1.397 42.721 42.059 -1.225 0.000 1.249 17 L HN 0.411 nan 8.230 nan 0.000 0.409 18 L N 6.404 127.497 121.223 -0.218 0.000 2.349 18 L HA 0.687 5.027 4.340 0.000 0.000 0.278 18 L C -1.279 175.467 176.870 -0.208 0.000 0.996 18 L CA -0.069 54.653 54.840 -0.197 0.000 0.825 18 L CB 1.429 43.385 42.059 -0.171 0.000 1.243 18 L HN 0.584 nan 8.230 nan 0.000 0.412 19 I N 4.148 124.578 120.570 -0.233 0.000 2.465 19 I HA 0.556 4.726 4.170 0.000 0.000 0.291 19 I C -0.424 175.564 176.117 -0.215 0.000 1.014 19 I CA -0.430 60.735 61.300 -0.225 0.000 1.093 19 I CB 2.219 40.043 38.000 -0.293 0.000 1.267 19 I HN 0.691 nan 8.210 nan 0.000 0.431 20 T N 0.690 115.143 114.554 -0.168 0.000 2.893 20 T HA 0.540 4.890 4.350 0.000 0.000 0.293 20 T C -1.084 173.565 174.700 -0.085 0.000 1.027 20 T CA -0.958 61.053 62.100 -0.149 0.000 0.988 20 T CB 1.996 70.765 68.868 -0.166 0.000 1.043 20 T HN 0.534 nan 8.240 nan 0.000 0.461 21 D N 1.657 122.038 120.400 -0.032 0.000 2.192 21 D HA 0.478 5.118 4.640 0.000 0.000 0.246 21 D C -0.804 175.515 176.300 0.031 0.000 1.042 21 D CA -1.014 52.995 54.000 0.015 0.000 0.847 21 D CB 1.548 42.384 40.800 0.059 0.000 1.186 21 D HN 0.553 nan 8.370 nan 0.000 0.461 22 I N 2.259 122.837 120.570 0.012 0.000 2.359 22 I HA 0.339 4.509 4.170 0.000 0.000 0.284 22 I C -1.588 174.539 176.117 0.017 0.000 1.018 22 I CA -0.670 60.636 61.300 0.009 0.000 1.173 22 I CB 0.994 38.988 38.000 -0.010 0.000 1.326 22 I HN 0.295 nan 8.210 nan 0.000 0.462 23 V N 6.010 125.938 119.914 0.022 0.000 2.588 23 V HA 0.513 4.633 4.120 0.000 0.000 0.304 23 V C 0.774 176.873 176.094 0.009 0.000 1.042 23 V CA -0.271 62.036 62.300 0.012 0.000 0.877 23 V CB 0.949 32.774 31.823 0.004 0.000 0.996 23 V HN 0.891 nan 8.190 nan 0.000 0.425 24 N N 1.444 120.148 118.700 0.007 0.000 2.740 24 N HA -0.061 4.679 4.740 0.000 0.000 0.248 24 N C 0.753 176.271 175.510 0.014 0.000 1.062 24 N CA 2.007 55.061 53.050 0.007 0.000 0.704 24 N CB -2.214 36.275 38.487 0.003 0.000 0.968 24 N HN 2.405 nan 8.380 nan 0.000 0.547 25 D N -4.705 115.704 120.400 0.015 0.000 2.882 25 D HA 0.332 4.972 4.640 0.000 0.000 0.229 25 D C 0.487 176.806 176.300 0.033 0.000 1.167 25 D CA 2.593 56.605 54.000 0.021 0.000 0.759 25 D CB -2.488 38.324 40.800 0.020 0.000 1.088 25 D HN 2.603 nan 8.370 nan 0.000 0.425 26 R N 0.182 120.703 120.500 0.034 0.000 2.360 26 R HA 0.775 5.116 4.340 0.000 0.000 0.318 26 R C -2.909 173.427 176.300 0.059 0.000 0.950 26 R CA -1.180 54.953 56.100 0.054 0.000 0.837 26 R CB 0.763 31.091 30.300 0.046 0.000 1.165 26 R HN 0.419 nan 8.270 nan 0.000 0.458 27 P HA 0.197 nan 4.420 nan 0.000 0.279 27 P C -1.119 176.249 177.300 0.112 0.000 1.239 27 P CA 0.016 63.136 63.100 0.034 0.000 0.789 27 P CB 0.798 32.457 31.700 -0.068 0.000 0.933 28 H N 1.023 120.081 119.070 -0.019 0.000 2.689 28 H HA 0.264 4.820 4.556 0.000 0.000 0.346 28 H C -0.932 174.377 175.328 -0.031 0.000 1.037 28 H CA -0.539 55.505 56.048 -0.007 0.000 1.234 28 H CB 1.372 31.133 29.762 -0.002 0.000 1.572 28 H HN 0.168 nan 8.280 nan 0.000 0.524 29 T N 6.671 120.956 114.554 -0.447 0.000 2.799 29 T HA 0.104 4.454 4.350 0.000 0.000 0.296 29 T C 1.811 176.157 174.700 -0.591 0.000 0.947 29 T CA -0.250 61.605 62.100 -0.410 0.000 1.141 29 T CB 0.552 69.276 68.868 -0.239 0.000 0.891 29 T HN 0.525 nan 8.240 nan 0.000 0.533 30 L N 3.186 124.178 121.223 -0.384 0.000 2.221 30 L HA 0.256 4.596 4.340 0.000 0.000 0.202 30 L C 0.305 177.010 176.870 -0.274 0.000 1.074 30 L CA 0.383 55.050 54.840 -0.289 0.000 0.795 30 L CB 0.209 42.133 42.059 -0.226 0.000 0.960 30 L HN 0.366 nan 8.230 nan 0.000 0.458 31 V N 0.143 119.874 119.914 -0.304 0.000 2.686 31 V HA 0.381 4.501 4.120 0.000 0.000 0.306 31 V C -1.145 174.824 176.094 -0.208 0.000 1.065 31 V CA -0.716 61.424 62.300 -0.267 0.000 0.894 31 V CB 2.058 33.656 31.823 -0.376 0.000 1.004 31 V HN 0.166 nan 8.190 nan 0.000 0.424 32 N N 3.491 122.106 118.700 -0.142 0.000 2.609 32 N HA 0.380 5.120 4.740 0.000 0.000 0.268 32 N C -1.031 174.446 175.510 -0.055 0.000 1.106 32 N CA -0.251 52.740 53.050 -0.099 0.000 0.823 32 N CB 1.449 39.898 38.487 -0.064 0.000 1.263 32 N HN 0.787 nan 8.380 nan 0.000 0.533 33 E N 1.309 121.460 120.200 -0.081 0.000 2.336 33 E HA 0.453 4.803 4.350 0.000 0.000 0.267 33 E C -0.663 175.957 176.600 0.033 0.000 0.906 33 E CA -0.724 55.660 56.400 -0.027 0.000 0.781 33 E CB 2.751 32.418 29.700 -0.055 0.000 1.261 33 E HN 0.559 nan 8.360 nan 0.000 0.436 34 K N -0.797 119.658 120.400 0.091 0.000 2.443 34 K HA 0.718 5.038 4.320 0.000 0.000 0.251 34 K C -0.953 175.719 176.600 0.120 0.000 0.972 34 K CA -0.814 55.507 56.287 0.057 0.000 0.833 34 K CB 2.252 34.712 32.500 -0.067 0.000 1.317 34 K HN 0.315 nan 8.250 nan 0.000 0.441 35 S N 0.397 116.138 115.700 0.069 0.000 2.614 35 S HA 0.558 5.028 4.470 0.000 0.000 0.275 35 S C -1.444 173.083 174.600 -0.122 0.000 1.161 35 S CA -0.652 57.535 58.200 -0.022 0.000 0.969 35 S CB 1.358 64.507 63.200 -0.085 0.000 1.059 35 S HN 0.856 nan 8.310 nan 0.000 0.482 36 A N 3.871 126.620 122.820 -0.118 0.000 2.404 36 A HA 0.580 4.900 4.320 0.000 0.000 0.273 36 A C 0.669 178.120 177.584 -0.221 0.000 1.144 36 A CA -0.320 51.639 52.037 -0.130 0.000 0.806 36 A CB 0.272 19.226 19.000 -0.076 0.000 1.080 36 A HN 0.965 nan 8.150 nan 0.000 0.509 37 V N 2.504 122.242 119.914 -0.293 0.000 3.219 37 V HA 0.290 4.410 4.120 0.000 0.000 0.240 37 V C 1.591 177.540 176.094 -0.242 0.000 1.222 37 V CA 0.813 62.861 62.300 -0.420 0.000 1.181 37 V CB -0.532 30.708 31.823 -0.972 0.000 0.941 37 V HN 1.779 nan 8.190 nan 0.000 0.471 38 G N 1.388 110.102 108.800 -0.143 0.000 2.333 38 G HA2 -0.256 3.705 3.960 0.000 0.000 0.296 38 G HA3 -0.256 3.705 3.960 0.000 0.000 0.296 38 G C 0.547 175.412 174.900 -0.059 0.000 1.059 38 G CA 0.597 45.652 45.100 -0.074 0.000 1.050 38 G HN 0.320 nan 8.290 nan 0.000 0.508 39 L N 0.332 121.539 121.223 -0.027 0.000 2.191 39 L HA 0.197 4.537 4.340 0.000 0.000 0.212 39 L C 2.561 179.436 176.870 0.009 0.000 1.103 39 L CA 3.050 57.902 54.840 0.020 0.000 0.769 39 L CB -0.464 41.678 42.059 0.139 0.000 0.908 39 L HN 0.433 nan 8.230 nan 0.000 0.438 40 G N -1.631 107.169 108.800 -0.000 0.000 2.603 40 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 40 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 40 G C 0.826 175.690 174.900 -0.061 0.000 1.140 40 G CA -0.256 44.827 45.100 -0.030 0.000 0.800 40 G HN 0.293 nan 8.290 nan 0.000 0.533 41 K N 0.815 121.188 120.400 -0.045 0.000 2.472 41 K HA 0.292 4.612 4.320 0.000 0.000 0.280 41 K C 1.378 177.943 176.600 -0.058 0.000 1.028 41 K CA 0.748 57.007 56.287 -0.047 0.000 1.045 41 K CB -0.051 32.428 32.500 -0.036 0.000 0.902 41 K HN 0.275 nan 8.250 nan 0.000 0.478 42 G N 2.624 111.382 108.800 -0.069 0.000 2.184 42 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 42 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 42 G C 0.548 175.348 174.900 -0.167 0.000 0.975 42 G CA 0.483 45.547 45.100 -0.059 0.000 0.642 42 G HN 0.899 nan 8.290 nan 0.000 0.536 43 G N -0.767 107.844 108.800 -0.314 0.000 2.453 43 G HA2 0.356 4.316 3.960 0.000 0.000 0.184 43 G HA3 0.356 4.316 3.960 0.000 0.000 0.184 43 G C 1.365 175.893 174.900 -0.619 0.000 1.342 43 G CA 0.953 45.585 45.100 -0.780 0.000 0.771 43 G HN 0.641 nan 8.290 nan 0.000 0.956 44 I N 2.446 122.832 120.570 -0.306 0.000 2.208 44 I HA -0.164 4.006 4.170 0.000 0.000 0.245 44 I C 2.878 178.888 176.117 -0.178 0.000 1.097 44 I CA 2.241 63.423 61.300 -0.197 0.000 1.363 44 I CB 0.207 38.150 38.000 -0.095 0.000 1.051 44 I HN 0.264 nan 8.210 nan 0.000 0.413 45 T N -2.512 111.937 114.554 -0.175 0.000 3.118 45 T HA 0.007 4.357 4.350 0.000 0.000 0.260 45 T C 1.450 176.071 174.700 -0.132 0.000 1.139 45 T CA 0.354 62.374 62.100 -0.133 0.000 1.085 45 T CB -0.079 68.708 68.868 -0.135 0.000 0.934 45 T HN 0.177 nan 8.240 nan 0.000 0.518 46 K N 0.624 120.899 120.400 -0.209 0.000 2.358 46 K HA 0.361 4.681 4.320 0.000 0.000 0.200 46 K C 1.413 177.975 176.600 -0.063 0.000 1.030 46 K CA 0.451 56.664 56.287 -0.123 0.000 1.097 46 K CB 0.485 32.931 32.500 -0.090 0.000 0.862 46 K HN 0.515 nan 8.250 nan 0.000 0.534 47 G N 2.198 110.915 108.800 -0.138 0.000 2.137 47 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 47 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 47 G C -0.107 174.842 174.900 0.081 0.000 1.002 47 G CA 0.517 45.611 45.100 -0.010 0.000 0.702 47 G HN 0.333 nan 8.290 nan 0.000 0.515 48 F N -1.758 118.195 119.950 0.005 0.000 2.664 48 F HA 0.855 5.382 4.527 0.000 0.000 0.317 48 F C -0.538 175.267 175.800 0.008 0.000 1.108 48 F CA -2.692 55.312 58.000 0.006 0.000 0.957 48 F CB 1.053 40.054 39.000 0.002 0.000 1.365 48 F HN 0.008 nan 8.300 nan 0.000 0.475 49 I N 1.974 122.710 120.570 0.277 0.000 2.354 49 I HA 0.371 4.541 4.170 0.000 0.000 0.292 49 I C 0.225 176.520 176.117 0.297 0.000 0.989 49 I CA -0.820 60.584 61.300 0.173 0.000 1.188 49 I CB 2.134 40.200 38.000 0.110 0.000 1.342 49 I HN 0.872 nan 8.210 nan 0.000 0.457 50 T N 1.202 115.898 114.554 0.236 0.000 2.813 50 T HA 0.149 4.499 4.350 0.000 0.000 0.297 50 T C 1.027 175.791 174.700 0.107 0.000 1.036 50 T CA -0.553 61.682 62.100 0.226 0.000 1.044 50 T CB 1.275 70.244 68.868 0.168 0.000 0.993 50 T HN 0.513 nan 8.240 nan 0.000 0.535 51 E N 0.953 121.194 120.200 0.067 0.000 2.110 51 E HA -0.148 4.202 4.350 0.000 0.000 0.193 51 E C 2.035 178.645 176.600 0.017 0.000 0.988 51 E CA 1.480 57.898 56.400 0.030 0.000 0.804 51 E CB -0.179 29.527 29.700 0.010 0.000 0.745 51 E HN 0.830 nan 8.360 nan 0.000 0.458 52 E N 0.944 121.154 120.200 0.017 0.000 2.077 52 E HA -0.051 4.299 4.350 0.000 0.000 0.193 52 E C 1.084 177.674 176.600 -0.018 0.000 0.989 52 E CA 0.694 57.092 56.400 -0.004 0.000 0.800 52 E CB -0.047 29.651 29.700 -0.003 0.000 0.746 52 E HN 0.132 nan 8.360 nan 0.000 0.452 56 R N 1.017 121.460 120.500 -0.096 0.000 2.081 56 R HA 0.068 4.408 4.340 0.000 0.000 0.235 56 R C 2.218 178.377 176.300 -0.235 0.000 1.131 56 R CA 1.525 57.529 56.100 -0.160 0.000 0.960 56 R CB -0.266 29.926 30.300 -0.179 0.000 0.856 56 R HN 0.202 nan 8.270 nan 0.000 0.436 57 A N 1.431 124.123 122.820 -0.214 0.000 1.883 57 A HA -0.152 4.168 4.320 0.000 0.000 0.217 57 A C 2.142 179.687 177.584 -0.066 0.000 1.186 57 A CA 1.146 53.063 52.037 -0.199 0.000 0.624 57 A CB -0.481 18.556 19.000 0.061 0.000 0.822 57 A HN 0.115 nan 8.150 nan 0.000 0.444 58 L N -0.073 121.128 121.223 -0.037 0.000 2.046 58 L HA -0.161 4.179 4.340 0.000 0.000 0.208 58 L C 1.951 178.787 176.870 -0.057 0.000 1.077 58 L CA 2.007 56.835 54.840 -0.021 0.000 0.747 58 L CB -1.484 40.570 42.059 -0.009 0.000 0.896 58 L HN 0.398 nan 8.230 nan 0.000 0.432 59 D N -0.853 119.493 120.400 -0.090 0.000 2.144 59 D HA -0.133 4.507 4.640 0.000 0.000 0.199 59 D C 2.059 178.271 176.300 -0.147 0.000 0.984 59 D CA 1.358 55.299 54.000 -0.097 0.000 0.834 59 D CB 0.101 40.843 40.800 -0.097 0.000 0.955 59 D HN 0.267 nan 8.370 nan 0.000 0.465 60 T N 0.947 115.354 114.554 -0.245 0.000 2.812 60 T HA -0.010 4.340 4.350 0.000 0.000 0.264 60 T C 2.210 176.645 174.700 -0.443 0.000 1.042 60 T CA 0.397 62.246 62.100 -0.419 0.000 1.140 60 T CB -0.105 68.397 68.868 -0.611 0.000 0.870 60 T HN 0.106 nan 8.240 nan 0.000 0.445 61 L N 0.436 121.536 121.223 -0.206 0.000 2.141 61 L HA -0.050 4.290 4.340 0.000 0.000 0.209 61 L C 2.584 179.468 176.870 0.024 0.000 1.094 61 L CA 1.213 56.024 54.840 -0.048 0.000 0.763 61 L CB -0.404 41.694 42.059 0.064 0.000 0.908 61 L HN 0.204 nan 8.230 nan 0.000 0.437 62 K N 0.284 120.681 120.400 -0.006 0.000 2.057 62 K HA -0.174 4.146 4.320 0.000 0.000 0.207 62 K C 2.132 178.764 176.600 0.052 0.000 1.049 62 K CA 1.307 57.608 56.287 0.023 0.000 0.931 62 K CB -0.047 32.455 32.500 0.003 0.000 0.714 62 K HN 0.253 nan 8.250 nan 0.000 0.440 63 K N -0.015 120.405 120.400 0.033 0.000 2.057 63 K HA -0.092 4.228 4.320 0.000 0.000 0.207 63 K C 2.004 178.762 176.600 0.264 0.000 1.049 63 K CA 1.201 57.550 56.287 0.104 0.000 0.931 63 K CB -0.132 32.407 32.500 0.065 0.000 0.714 63 K HN 0.008 nan 8.250 nan 0.000 0.440 64 F N 1.446 121.423 119.950 0.046 0.000 2.171 64 F HA -0.109 4.419 4.527 0.000 0.000 0.300 64 F C 2.459 178.284 175.800 0.041 0.000 1.090 64 F CA 0.980 59.009 58.000 0.047 0.000 1.293 64 F CB -0.742 38.294 39.000 0.061 0.000 1.013 64 F HN -0.027 nan 8.300 nan 0.000 0.486 65 R N 0.771 121.409 120.500 0.231 0.000 2.081 65 R HA -0.117 4.223 4.340 0.000 0.000 0.235 65 R C 2.050 178.413 176.300 0.105 0.000 1.131 65 R CA 1.476 57.657 56.100 0.134 0.000 0.960 65 R CB -1.047 29.311 30.300 0.097 0.000 0.856 65 R HN 0.122 nan 8.270 nan 0.000 0.436 66 V N 0.756 120.733 119.914 0.106 0.000 2.287 66 V HA -0.259 3.861 4.120 0.000 0.000 0.248 66 V C 2.306 178.457 176.094 0.095 0.000 1.053 66 V CA 2.197 64.546 62.300 0.083 0.000 1.027 66 V CB -0.432 31.435 31.823 0.073 0.000 0.646 66 V HN 0.329 nan 8.190 nan 0.000 0.447 67 I N -0.664 119.982 120.570 0.128 0.000 2.226 67 I HA -0.250 3.920 4.170 0.000 0.000 0.245 67 I C 2.335 178.562 176.117 0.184 0.000 1.100 67 I CA 1.439 62.832 61.300 0.155 0.000 1.374 67 I CB -0.350 37.712 38.000 0.104 0.000 1.057 67 I HN 0.252 nan 8.210 nan 0.000 0.413 68 L N 0.313 121.597 121.223 0.102 0.000 2.012 68 L HA -0.268 4.072 4.340 0.000 0.000 0.210 68 L C 2.216 179.137 176.870 0.084 0.000 1.073 68 L CA 1.426 56.311 54.840 0.074 0.000 0.748 68 L CB -0.698 41.388 42.059 0.046 0.000 0.891 68 L HN 0.281 nan 8.230 nan 0.000 0.431 69 D N -0.142 120.297 120.400 0.065 0.000 2.144 69 D HA -0.180 4.460 4.640 0.000 0.000 0.199 69 D C 2.042 178.349 176.300 0.012 0.000 0.984 69 D CA 1.093 55.113 54.000 0.034 0.000 0.834 69 D CB -0.089 40.728 40.800 0.027 0.000 0.955 69 D HN 0.408 nan 8.370 nan 0.000 0.465 70 E N -0.536 119.671 120.200 0.012 0.000 2.338 70 E HA -0.133 4.217 4.350 0.000 0.000 0.197 70 E C 0.704 177.137 176.600 -0.279 0.000 1.007 70 E CA 0.646 56.982 56.400 -0.107 0.000 0.849 70 E CB 0.026 29.660 29.700 -0.111 0.000 0.774 70 E HN 0.453 nan 8.360 nan 0.000 0.506 71 H N -1.053 118.005 119.070 -0.020 0.000 2.592 71 H HA 0.403 4.959 4.556 0.000 0.000 0.279 71 H C 0.149 175.455 175.328 -0.035 0.000 1.089 71 H CA 0.361 56.392 56.048 -0.028 0.000 1.150 71 H CB 1.011 30.750 29.762 -0.038 0.000 1.575 71 H HN 0.109 nan 8.280 nan 0.000 0.547 72 A N 0.385 123.221 122.820 0.027 0.000 2.745 72 A HA -0.200 4.120 4.320 0.000 0.000 0.296 72 A C 0.155 177.730 177.584 -0.016 0.000 1.500 72 A CA 0.480 52.515 52.037 -0.003 0.000 0.766 72 A CB -2.494 16.494 19.000 -0.019 0.000 1.030 72 A HN 0.182 nan 8.150 nan 0.000 0.489 73 V N -1.174 118.739 119.914 -0.002 0.000 2.508 73 V HA 0.361 4.481 4.120 0.000 0.000 0.281 73 V C 1.665 177.718 176.094 -0.069 0.000 1.041 73 V CA 0.791 63.066 62.300 -0.041 0.000 1.016 73 V CB 0.972 32.782 31.823 -0.021 0.000 0.984 73 V HN 1.005 nan 8.190 nan 0.000 0.478 74 V N 4.389 124.208 119.914 -0.159 0.000 2.581 74 V HA 0.127 4.247 4.120 0.000 0.000 0.240 74 V C 1.095 177.148 176.094 -0.069 0.000 1.054 74 V CA 0.910 63.111 62.300 -0.163 0.000 1.076 74 V CB -0.250 31.404 31.823 -0.282 0.000 0.748 74 V HN 0.831 nan 8.190 nan 0.000 0.474 75 H N 1.156 120.215 119.070 -0.019 0.000 2.846 75 H HA 0.633 5.189 4.556 0.000 0.000 0.278 75 H C -0.999 174.310 175.328 -0.033 0.000 1.117 75 H CA -0.659 55.373 56.048 -0.027 0.000 1.406 75 H CB 0.911 30.652 29.762 -0.035 0.000 1.445 75 H HN 0.244 nan 8.280 nan 0.000 0.469 76 V N 5.653 125.617 119.914 0.085 0.000 2.604 76 V HA 0.389 4.509 4.120 0.000 0.000 0.305 76 V C 0.306 176.410 176.094 0.018 0.000 1.043 76 V CA -0.691 61.629 62.300 0.033 0.000 0.888 76 V CB 2.459 34.297 31.823 0.026 0.000 0.995 76 V HN 0.587 nan 8.190 nan 0.000 0.429 77 I N 3.244 123.813 120.570 -0.003 0.000 2.533 77 I HA 0.750 4.920 4.170 0.000 0.000 0.290 77 I C -0.215 175.891 176.117 -0.019 0.000 1.056 77 I CA -0.655 60.636 61.300 -0.014 0.000 1.057 77 I CB 2.172 40.156 38.000 -0.027 0.000 1.240 77 I HN 0.708 nan 8.210 nan 0.000 0.423 78 A N 4.098 126.906 122.820 -0.020 0.000 2.332 78 A HA 0.701 5.021 4.320 0.000 0.000 0.300 78 A C -0.148 177.407 177.584 -0.049 0.000 1.153 78 A CA -0.532 51.486 52.037 -0.032 0.000 0.764 78 A CB 1.086 20.075 19.000 -0.018 0.000 1.174 78 A HN 0.711 nan 8.150 nan 0.000 0.467 79 T N 0.074 114.589 114.554 -0.064 0.000 2.867 79 T HA 0.715 5.065 4.350 0.000 0.000 0.282 79 T C 0.295 174.941 174.700 -0.089 0.000 1.000 79 T CA -0.106 61.958 62.100 -0.061 0.000 1.042 79 T CB 1.734 70.572 68.868 -0.049 0.000 0.973 79 T HN 1.147 nan 8.240 nan 0.000 0.465 80 G N 1.520 110.279 108.800 -0.069 0.000 2.416 80 G HA2 0.585 4.545 3.960 0.000 0.000 0.324 80 G HA3 0.585 4.545 3.960 0.000 0.000 0.324 80 G C 0.142 175.018 174.900 -0.039 0.000 1.194 80 G CA -0.433 44.626 45.100 -0.068 0.000 0.922 80 G HN 1.059 nan 8.290 nan 0.000 0.467 81 T N -1.157 113.381 114.554 -0.028 0.000 2.628 81 T HA 0.390 4.740 4.350 0.000 0.000 0.223 81 T C 2.013 176.717 174.700 0.007 0.000 0.959 81 T CA 0.737 62.831 62.100 -0.009 0.000 1.113 81 T CB 0.268 69.134 68.868 -0.004 0.000 2.140 81 T HN 0.427 nan 8.240 nan 0.000 0.516 82 S N 0.842 116.553 115.700 0.019 0.000 2.369 82 S HA -0.164 4.306 4.470 0.000 0.000 0.225 82 S C 2.333 176.950 174.600 0.027 0.000 1.043 82 S CA 2.165 60.380 58.200 0.026 0.000 1.074 82 S CB -1.375 61.848 63.200 0.039 0.000 0.962 82 S HN 0.877 nan 8.310 nan 0.000 0.433 83 A N 0.343 123.186 122.820 0.038 0.000 1.972 83 A HA 0.027 4.347 4.320 0.000 0.000 0.219 83 A C 2.329 179.934 177.584 0.036 0.000 1.169 83 A CA 1.700 53.759 52.037 0.036 0.000 0.635 83 A CB -0.802 18.231 19.000 0.056 0.000 0.810 83 A HN 0.478 nan 8.150 nan 0.000 0.446 84 V N 1.177 121.112 119.914 0.035 0.000 2.283 84 V HA -0.252 3.868 4.120 0.000 0.000 0.243 84 V C 2.696 178.803 176.094 0.022 0.000 1.039 84 V CA 2.132 64.450 62.300 0.030 0.000 1.016 84 V CB -0.900 30.930 31.823 0.013 0.000 0.650 84 V HN 0.818 nan 8.190 nan 0.000 0.449 85 R N 0.579 121.087 120.500 0.013 0.000 2.148 85 R HA -0.072 4.268 4.340 0.000 0.000 0.227 85 R C 1.950 178.259 176.300 0.016 0.000 1.103 85 R CA 1.811 57.917 56.100 0.010 0.000 0.983 85 R CB -0.630 29.671 30.300 0.002 0.000 0.874 85 R HN 0.448 nan 8.270 nan 0.000 0.451 86 S N 0.419 116.130 115.700 0.018 0.000 2.501 86 S HA 0.120 4.590 4.470 0.000 0.000 0.220 86 S C 0.932 175.547 174.600 0.025 0.000 0.997 86 S CA 0.298 58.509 58.200 0.019 0.000 0.919 86 S CB 0.574 63.782 63.200 0.013 0.000 0.778 86 S HN 0.572 nan 8.310 nan 0.000 0.523 87 G N 1.865 110.685 108.800 0.033 0.000 2.364 87 G HA2 0.334 4.294 3.960 0.000 0.000 0.267 87 G HA3 0.334 4.294 3.960 0.000 0.000 0.267 87 G C 0.830 175.772 174.900 0.070 0.000 1.233 87 G CA -0.111 45.024 45.100 0.057 0.000 0.885 87 G HN 0.312 nan 8.290 nan 0.000 0.490 88 S N 1.926 117.684 115.700 0.097 0.000 2.419 88 S HA -0.171 4.299 4.470 0.000 0.000 0.233 88 S C 1.562 176.202 174.600 0.066 0.000 1.016 88 S CA 1.156 59.403 58.200 0.079 0.000 0.974 88 S CB -0.141 63.114 63.200 0.091 0.000 0.786 88 S HN 0.670 nan 8.310 nan 0.000 0.492 89 N N 1.984 120.734 118.700 0.084 0.000 2.279 89 N HA 0.068 4.808 4.740 0.000 0.000 0.226 89 N C 0.930 176.474 175.510 0.056 0.000 1.126 89 N CA 0.097 53.184 53.050 0.062 0.000 0.846 89 N CB -0.168 38.358 38.487 0.065 0.000 1.050 89 N HN 0.755 nan 8.380 nan 0.000 0.502 90 K N -0.048 120.384 120.400 0.052 0.000 2.113 90 K HA -0.272 4.048 4.320 0.000 0.000 0.208 90 K C 1.684 178.303 176.600 0.033 0.000 1.047 90 K CA 1.367 57.680 56.287 0.043 0.000 0.928 90 K CB -0.093 32.428 32.500 0.034 0.000 0.716 90 K HN 0.056 nan 8.250 nan 0.000 0.446 91 Q N 1.298 121.114 119.800 0.027 0.000 2.224 91 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 91 Q C 1.961 177.973 176.000 0.021 0.000 0.970 91 Q CA 1.160 56.975 55.803 0.020 0.000 0.865 91 Q CB -0.031 28.716 28.738 0.015 0.000 0.922 91 Q HN 0.277 nan 8.270 nan 0.000 0.445 92 V N 0.319 120.247 119.914 0.024 0.000 2.261 92 V HA -0.252 3.868 4.120 0.000 0.000 0.246 92 V C 2.150 178.259 176.094 0.026 0.000 1.047 92 V CA 1.695 64.008 62.300 0.021 0.000 1.015 92 V CB -0.736 31.100 31.823 0.021 0.000 0.642 92 V HN 0.406 nan 8.190 nan 0.000 0.446 93 L N -0.066 121.178 121.223 0.035 0.000 2.017 93 L HA -0.143 4.197 4.340 0.000 0.000 0.208 93 L C 2.172 179.063 176.870 0.035 0.000 1.073 93 L CA 1.895 56.760 54.840 0.041 0.000 0.745 93 L CB -0.550 41.543 42.059 0.057 0.000 0.894 93 L HN 0.230 nan 8.230 nan 0.000 0.432 94 I N -0.382 120.205 120.570 0.029 0.000 2.226 94 I HA -0.284 3.886 4.170 0.000 0.000 0.245 94 I C 1.936 178.065 176.117 0.019 0.000 1.100 94 I CA 1.417 62.729 61.300 0.021 0.000 1.374 94 I CB -0.504 37.505 38.000 0.015 0.000 1.057 94 I HN 0.293 nan 8.210 nan 0.000 0.413 95 D N 0.525 120.935 120.400 0.017 0.000 2.149 95 D HA -0.095 4.545 4.640 0.000 0.000 0.201 95 D C 2.338 178.647 176.300 0.015 0.000 0.972 95 D CA 0.951 54.959 54.000 0.014 0.000 0.835 95 D CB -0.163 40.644 40.800 0.012 0.000 0.966 95 D HN 0.245 nan 8.370 nan 0.000 0.476 96 R N 0.189 120.700 120.500 0.018 0.000 2.081 96 R HA -0.014 4.327 4.340 0.000 0.000 0.235 96 R C 2.460 178.772 176.300 0.021 0.000 1.131 96 R CA 0.690 56.800 56.100 0.018 0.000 0.960 96 R CB -0.252 30.059 30.300 0.018 0.000 0.856 96 R HN 0.238 nan 8.270 nan 0.000 0.436 97 I N 0.874 121.460 120.570 0.027 0.000 2.226 97 I HA -0.281 3.889 4.170 0.000 0.000 0.245 97 I C 2.452 178.584 176.117 0.025 0.000 1.100 97 I CA 1.140 62.459 61.300 0.031 0.000 1.374 97 I CB -0.204 37.818 38.000 0.037 0.000 1.057 97 I HN 0.025 nan 8.210 nan 0.000 0.413 98 K N 1.755 122.167 120.400 0.020 0.000 2.057 98 K HA -0.228 4.092 4.320 0.000 0.000 0.207 98 K C 2.041 178.651 176.600 0.016 0.000 1.049 98 K CA 1.718 58.016 56.287 0.017 0.000 0.931 98 K CB -0.257 32.251 32.500 0.014 0.000 0.714 98 K HN 0.131 nan 8.250 nan 0.000 0.440 99 K N -0.064 120.345 120.400 0.015 0.000 2.057 99 K HA -0.175 4.145 4.320 0.000 0.000 0.206 99 K C 2.000 178.608 176.600 0.014 0.000 1.050 99 K CA 1.770 58.064 56.287 0.012 0.000 0.935 99 K CB -0.132 32.374 32.500 0.010 0.000 0.715 99 K HN 0.133 nan 8.250 nan 0.000 0.439 100 E N -0.216 119.994 120.200 0.016 0.000 2.076 100 E HA -0.096 4.254 4.350 0.000 0.000 0.190 100 E C 1.412 178.024 176.600 0.021 0.000 0.979 100 E CA 1.437 57.847 56.400 0.016 0.000 0.807 100 E CB 0.520 30.230 29.700 0.016 0.000 0.761 100 E HN 0.264 nan 8.360 nan 0.000 0.454 101 V N -2.686 117.243 119.914 0.026 0.000 3.398 101 V HA 0.339 4.459 4.120 0.000 0.000 0.298 101 V C 0.203 176.316 176.094 0.032 0.000 1.496 101 V CA 0.257 62.577 62.300 0.033 0.000 1.044 101 V CB -0.325 31.526 31.823 0.046 0.000 0.880 101 V HN 0.259 nan 8.190 nan 0.000 0.443 102 N N 0.804 119.520 118.700 0.025 0.000 2.740 102 N HA -0.204 4.536 4.740 0.000 0.000 0.248 102 N C -0.599 174.926 175.510 0.025 0.000 1.062 102 N CA 1.045 54.108 53.050 0.022 0.000 0.704 102 N CB -1.540 36.959 38.487 0.020 0.000 0.968 102 N HN 0.825 nan 8.380 nan 0.000 0.547 103 I N 0.014 120.601 120.570 0.027 0.000 2.474 103 I HA 0.267 4.437 4.170 0.000 0.000 0.294 103 I C -0.128 176.000 176.117 0.019 0.000 1.005 103 I CA -0.796 60.520 61.300 0.027 0.000 1.113 103 I CB 1.517 39.540 38.000 0.038 0.000 1.289 103 I HN 0.009 nan 8.210 nan 0.000 0.436 104 D N 6.204 126.612 120.400 0.013 0.000 2.317 104 D HA 0.220 4.860 4.640 0.000 0.000 0.234 104 D C -0.375 175.925 176.300 -0.000 0.000 1.112 104 D CA -0.260 53.744 54.000 0.007 0.000 0.840 104 D CB 2.426 43.229 40.800 0.004 0.000 1.078 104 D HN 0.072 nan 8.370 nan 0.000 0.486 105 V N 2.670 122.583 119.914 -0.003 0.000 2.521 105 V HA -0.027 4.093 4.120 0.000 0.000 0.286 105 V C 0.597 176.682 176.094 -0.016 0.000 1.034 105 V CA -0.029 62.262 62.300 -0.014 0.000 1.045 105 V CB 1.041 32.855 31.823 -0.015 0.000 0.974 105 V HN 0.476 nan 8.190 nan 0.000 0.480 106 E N 4.639 124.825 120.200 -0.022 0.000 2.046 106 E HA 0.357 4.707 4.350 0.000 0.000 0.279 106 E C -0.835 175.750 176.600 -0.025 0.000 0.989 106 E CA -0.373 56.014 56.400 -0.022 0.000 0.798 106 E CB 1.195 30.881 29.700 -0.024 0.000 1.086 106 E HN 0.480 nan 8.360 nan 0.000 0.399 107 V N 7.131 127.033 119.914 -0.020 0.000 2.455 107 V HA 0.222 4.342 4.120 0.000 0.000 0.273 107 V C 0.462 176.543 176.094 -0.021 0.000 1.045 107 V CA -0.302 61.986 62.300 -0.019 0.000 0.976 107 V CB -0.058 31.758 31.823 -0.012 0.000 0.993 107 V HN 0.635 nan 8.190 nan 0.000 0.475 108 I N 1.790 122.345 120.570 -0.024 0.000 2.530 108 I HA 0.728 4.898 4.170 0.000 0.000 0.297 108 I C -0.097 176.004 176.117 -0.028 0.000 1.011 108 I CA -0.944 60.340 61.300 -0.027 0.000 1.107 108 I CB 1.869 39.851 38.000 -0.029 0.000 1.285 108 I HN 0.608 nan 8.210 nan 0.000 0.436 109 D N 4.060 124.440 120.400 -0.033 0.000 2.377 109 D HA 0.213 4.853 4.640 0.000 0.000 0.245 109 D C 1.307 177.577 176.300 -0.050 0.000 1.196 109 D CA -0.194 53.783 54.000 -0.038 0.000 0.962 109 D CB 0.971 41.746 40.800 -0.042 0.000 1.127 109 D HN 0.742 nan 8.370 nan 0.000 0.471 110 G N -0.502 108.263 108.800 -0.060 0.000 2.422 110 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 110 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 110 G C 1.478 176.316 174.900 -0.103 0.000 1.146 110 G CA 1.262 46.317 45.100 -0.075 0.000 0.769 110 G HN 0.669 nan 8.290 nan 0.000 0.547 111 A N 0.771 123.519 122.820 -0.120 0.000 1.877 111 A HA -0.044 4.277 4.320 0.000 0.000 0.216 111 A C 2.356 179.874 177.584 -0.110 0.000 1.186 111 A CA 2.200 54.149 52.037 -0.145 0.000 0.620 111 A CB -0.391 18.523 19.000 -0.142 0.000 0.822 111 A HN 0.319 nan 8.150 nan 0.000 0.443 112 R N 0.141 120.594 120.500 -0.078 0.000 2.090 112 R HA -0.069 4.271 4.340 0.000 0.000 0.228 112 R C 2.030 178.302 176.300 -0.045 0.000 1.110 112 R CA 1.833 57.899 56.100 -0.057 0.000 0.973 112 R CB -0.598 29.675 30.300 -0.044 0.000 0.869 112 R HN 0.709 nan 8.270 nan 0.000 0.440 113 E N -0.423 119.750 120.200 -0.046 0.000 2.058 113 E HA -0.230 4.121 4.350 0.000 0.000 0.194 113 E C 1.685 178.267 176.600 -0.029 0.000 0.997 113 E CA 1.472 57.852 56.400 -0.033 0.000 0.801 113 E CB -0.201 29.480 29.700 -0.032 0.000 0.746 113 E HN 0.426 nan 8.360 nan 0.000 0.450 114 A N 1.006 123.794 122.820 -0.054 0.000 1.877 114 A HA -0.248 4.072 4.320 0.000 0.000 0.216 114 A C 1.931 179.504 177.584 -0.018 0.000 1.186 114 A CA 1.818 53.823 52.037 -0.054 0.000 0.620 114 A CB -0.591 18.335 19.000 -0.123 0.000 0.822 114 A HN 0.364 nan 8.150 nan 0.000 0.443 115 E N -0.193 119.985 120.200 -0.037 0.000 2.058 115 E HA -0.178 4.172 4.350 0.000 0.000 0.194 115 E C 1.966 178.600 176.600 0.057 0.000 0.997 115 E CA 1.373 57.773 56.400 0.002 0.000 0.801 115 E CB -0.321 29.362 29.700 -0.028 0.000 0.746 115 E HN 0.635 nan 8.360 nan 0.000 0.450 116 L N 0.522 121.761 121.223 0.027 0.000 2.056 116 L HA -0.156 4.184 4.340 0.000 0.000 0.207 116 L C 2.448 179.346 176.870 0.046 0.000 1.078 116 L CA 0.767 55.625 54.840 0.030 0.000 0.749 116 L CB -0.333 41.730 42.059 0.005 0.000 0.901 116 L HN 0.146 nan 8.230 nan 0.000 0.433 117 I N -0.816 119.781 120.570 0.046 0.000 2.151 117 I HA -0.364 3.806 4.170 0.000 0.000 0.243 117 I C 2.451 178.625 176.117 0.095 0.000 1.080 117 I CA 1.637 62.969 61.300 0.054 0.000 1.339 117 I CB -0.318 37.709 38.000 0.046 0.000 1.039 117 I HN 0.127 nan 8.210 nan 0.000 0.409 118 F N 1.526 121.457 119.950 -0.032 0.000 2.216 118 F HA -0.221 4.307 4.527 0.000 0.000 0.300 118 F C 2.589 178.372 175.800 -0.027 0.000 1.085 118 F CA 1.454 59.434 58.000 -0.033 0.000 1.326 118 F CB -0.243 38.732 39.000 -0.041 0.000 1.027 118 F HN -0.114 nan 8.300 nan 0.000 0.497 119 R N 0.512 121.048 120.500 0.059 0.000 2.096 119 R HA -0.059 4.281 4.340 0.000 0.000 0.235 119 R C 2.400 178.658 176.300 -0.070 0.000 1.127 119 R CA 1.708 57.797 56.100 -0.019 0.000 0.968 119 R CB -1.406 28.920 30.300 0.043 0.000 0.861 119 R HN 0.315 nan 8.270 nan 0.000 0.440 120 G N -0.564 108.226 108.800 -0.016 0.000 2.402 120 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 120 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 120 G C 1.429 176.320 174.900 -0.015 0.000 1.162 120 G CA 0.866 45.989 45.100 0.039 0.000 0.777 120 G HN 0.232 nan 8.290 nan 0.000 0.539 121 V N 0.605 120.430 119.914 -0.148 0.000 2.332 121 V HA -0.272 3.848 4.120 0.000 0.000 0.248 121 V C 2.894 178.754 176.094 -0.391 0.000 1.055 121 V CA 2.257 64.392 62.300 -0.274 0.000 1.038 121 V CB -0.650 30.966 31.823 -0.345 0.000 0.651 121 V HN 0.428 nan 8.190 nan 0.000 0.450 122 Q N -0.706 118.792 119.800 -0.505 0.000 2.135 122 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 122 Q C 2.347 178.163 176.000 -0.308 0.000 0.981 122 Q CA 1.938 57.482 55.803 -0.431 0.000 0.856 122 Q CB -0.178 28.335 28.738 -0.375 0.000 0.902 122 Q HN 0.565 nan 8.270 nan 0.000 0.425 123 Q N -0.137 119.487 119.800 -0.293 0.000 2.172 123 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 123 Q C 1.635 177.432 176.000 -0.339 0.000 0.964 123 Q CA 1.419 57.021 55.803 -0.335 0.000 0.855 123 Q CB -0.045 28.370 28.738 -0.538 0.000 0.918 123 Q HN 0.374 nan 8.270 nan 0.000 0.444 124 A N -1.118 121.466 122.820 -0.393 0.000 1.984 124 A HA 0.221 4.541 4.320 0.000 0.000 0.214 124 A C 0.212 177.581 177.584 -0.359 0.000 1.173 124 A CA 0.515 52.203 52.037 -0.581 0.000 0.673 124 A CB 0.602 19.216 19.000 -0.643 0.000 0.830 124 A HN 0.112 nan 8.150 nan 0.000 0.453 125 V N 2.539 122.283 119.914 -0.282 0.000 2.409 125 V HA 0.345 4.465 4.120 0.000 0.000 0.290 125 V C -2.371 173.604 176.094 -0.198 0.000 1.017 125 V CA -1.520 60.652 62.300 -0.214 0.000 0.841 125 V CB 1.578 33.287 31.823 -0.191 0.000 1.003 125 V HN 0.353 nan 8.190 nan 0.000 0.426 129 D N 0.532 120.839 120.400 -0.155 0.000 2.325 129 D HA 0.038 4.678 4.640 0.000 0.000 0.225 129 D C -0.268 176.096 176.300 0.107 0.000 1.096 129 D CA 0.094 54.090 54.000 -0.007 0.000 0.844 129 D CB -0.648 40.170 40.800 0.031 0.000 0.925 129 D HN 0.291 nan 8.370 nan 0.000 0.513 130 H N 0.872 119.951 119.070 0.015 0.000 2.899 130 H HA 0.105 4.661 4.556 0.000 0.000 0.303 130 H C 0.404 175.755 175.328 0.037 0.000 1.042 130 H CA -1.008 55.052 56.048 0.020 0.000 1.479 130 H CB 1.050 30.817 29.762 0.008 0.000 1.493 130 H HN -0.012 nan 8.280 nan 0.000 0.534 131 I N 3.505 124.172 120.570 0.163 0.000 2.505 131 I HA -0.030 4.141 4.170 0.000 0.000 0.287 131 I C 0.426 176.610 176.117 0.112 0.000 1.104 131 I CA 0.510 61.879 61.300 0.116 0.000 1.387 131 I CB -0.029 38.036 38.000 0.110 0.000 1.404 131 I HN 0.527 nan 8.210 nan 0.000 0.528 132 S N 6.755 122.530 115.700 0.125 0.000 2.536 132 S HA 0.604 5.074 4.470 0.000 0.000 0.298 132 S C -0.589 174.091 174.600 0.134 0.000 1.083 132 S CA -0.640 57.639 58.200 0.132 0.000 0.995 132 S CB 2.531 65.831 63.200 0.165 0.000 1.058 132 S HN 0.441 nan 8.310 nan 0.000 0.488 133 L N 3.100 124.395 121.223 0.120 0.000 2.272 133 L HA 0.823 5.163 4.340 0.000 0.000 0.289 133 L C -0.004 176.964 176.870 0.164 0.000 1.032 133 L CA -0.077 54.853 54.840 0.150 0.000 0.810 133 L CB 0.332 42.472 42.059 0.135 0.000 1.205 133 L HN 0.808 nan 8.230 nan 0.000 0.422 137 I N 2.937 123.569 120.570 0.104 0.000 2.304 137 I HA 0.538 4.708 4.170 0.000 0.000 0.291 137 I C 1.198 177.358 176.117 0.072 0.000 1.018 137 I CA -0.298 61.037 61.300 0.059 0.000 1.260 137 I CB 1.680 39.710 38.000 0.050 0.000 1.390 137 I HN 0.318 nan 8.210 nan 0.000 0.475 138 G N 3.118 111.955 108.800 0.062 0.000 3.016 138 G HA2 0.461 4.421 3.960 0.000 0.000 0.270 138 G HA3 0.461 4.421 3.960 0.000 0.000 0.270 138 G C 0.800 175.746 174.900 0.078 0.000 1.352 138 G CA -0.277 44.870 45.100 0.078 0.000 1.060 138 G HN 0.645 nan 8.290 nan 0.000 0.538 139 G N -1.184 107.665 108.800 0.082 0.000 2.448 139 G HA2 0.246 4.206 3.960 0.000 0.000 0.218 139 G HA3 0.246 4.206 3.960 0.000 0.000 0.218 139 G C 1.265 176.207 174.900 0.070 0.000 1.135 139 G CA 1.594 46.737 45.100 0.072 0.000 0.784 139 G HN 0.980 nan 8.290 nan 0.000 0.543 140 G N -0.517 108.326 108.800 0.072 0.000 2.727 140 G HA2 0.370 4.330 3.960 0.000 0.000 0.203 140 G HA3 0.370 4.330 3.960 0.000 0.000 0.203 140 G C 0.681 175.630 174.900 0.082 0.000 1.117 140 G CA 1.047 46.187 45.100 0.067 0.000 0.817 140 G HN 0.799 nan 8.290 nan 0.000 0.553 141 S N -1.060 114.687 115.700 0.078 0.000 2.661 141 S HA 0.739 5.209 4.470 0.000 0.000 0.285 141 S C -1.465 173.177 174.600 0.070 0.000 1.138 141 S CA -0.684 57.570 58.200 0.090 0.000 0.855 141 S CB 2.452 65.692 63.200 0.067 0.000 1.136 141 S HN 0.293 nan 8.310 nan 0.000 0.484 142 V N 1.556 121.521 119.914 0.084 0.000 2.531 142 V HA 0.576 4.696 4.120 0.000 0.000 0.301 142 V C -1.050 175.012 176.094 -0.054 0.000 1.034 142 V CA -0.556 61.723 62.300 -0.035 0.000 0.865 142 V CB 1.407 33.181 31.823 -0.081 0.000 0.995 142 V HN 0.925 nan 8.190 nan 0.000 0.424 143 E N 3.595 123.689 120.200 -0.176 0.000 2.191 143 E HA 0.702 5.052 4.350 0.000 0.000 0.278 143 E C -1.315 175.117 176.600 -0.280 0.000 0.972 143 E CA -0.183 56.146 56.400 -0.118 0.000 0.804 143 E CB 1.611 31.270 29.700 -0.069 0.000 1.110 143 E HN 0.466 nan 8.360 nan 0.000 0.394 144 F N 2.322 122.351 119.950 0.131 0.000 2.507 144 F HA 0.564 5.091 4.527 0.000 0.000 0.325 144 F C -0.505 175.321 175.800 0.045 0.000 1.116 144 F CA -0.851 57.256 58.000 0.179 0.000 0.930 144 F CB 1.011 40.254 39.000 0.405 0.000 1.146 144 F HN 0.216 nan 8.300 nan 0.000 0.447 145 I N 4.201 124.896 120.570 0.209 0.000 2.533 145 I HA 0.421 4.591 4.170 0.000 0.000 0.290 145 I C -0.813 175.264 176.117 -0.067 0.000 1.056 145 I CA -0.356 60.898 61.300 -0.077 0.000 1.057 145 I CB 2.042 39.809 38.000 -0.389 0.000 1.240 145 I HN 0.388 nan 8.210 nan 0.000 0.423 146 I N 4.977 125.520 120.570 -0.045 0.000 2.339 146 I HA 0.835 5.005 4.170 0.000 0.000 0.290 146 I C 0.564 176.470 176.117 -0.350 0.000 0.994 146 I CA -0.005 61.240 61.300 -0.091 0.000 1.191 146 I CB 1.372 39.393 38.000 0.035 0.000 1.343 146 I HN 0.819 nan 8.210 nan 0.000 0.458 147 G N 4.693 113.341 108.800 -0.253 0.000 2.494 147 G HA2 0.448 4.408 3.960 0.000 0.000 0.308 147 G HA3 0.448 4.408 3.960 0.000 0.000 0.308 147 G C -1.800 173.213 174.900 0.187 0.000 1.263 147 G CA -0.455 44.554 45.100 -0.152 0.000 0.840 147 G HN 0.629 nan 8.290 nan 0.000 0.479 148 N N -1.870 116.985 118.700 0.258 0.000 3.506 148 N HA 0.257 4.997 4.740 0.000 0.000 0.331 148 N C 0.990 176.572 175.510 0.121 0.000 1.631 148 N CA -0.062 53.091 53.050 0.171 0.000 0.786 148 N CB 0.422 38.954 38.487 0.074 0.000 2.023 148 N HN 0.696 nan 8.380 nan 0.000 0.621 149 K N -1.241 119.163 120.400 0.006 0.000 2.280 149 K HA -0.065 4.255 4.320 0.000 0.000 0.202 149 K C -0.114 176.475 176.600 -0.020 0.000 1.047 149 K CA 1.825 58.081 56.287 -0.050 0.000 0.942 149 K CB -0.589 31.863 32.500 -0.080 0.000 0.739 149 K HN 0.645 nan 8.250 nan 0.000 0.457 150 N N -0.065 118.646 118.700 0.018 0.000 2.390 150 N HA 0.153 4.893 4.740 0.000 0.000 0.259 150 N C -1.431 174.098 175.510 0.032 0.000 1.395 150 N CA -0.570 52.492 53.050 0.019 0.000 0.852 150 N CB 0.557 39.043 38.487 -0.002 0.000 1.371 150 N HN 0.222 nan 8.380 nan 0.000 0.491 151 E N 0.198 120.433 120.200 0.058 0.000 2.372 151 E HA 0.423 4.773 4.350 0.000 0.000 0.279 151 E C -1.147 175.449 176.600 -0.006 0.000 0.946 151 E CA -0.671 55.734 56.400 0.009 0.000 0.769 151 E CB 2.463 32.135 29.700 -0.047 0.000 1.230 151 E HN 0.077 nan 8.360 nan 0.000 0.442 152 I N 3.743 124.254 120.570 -0.098 0.000 2.321 152 I HA 0.160 4.330 4.170 0.000 0.000 0.291 152 I C 0.967 176.904 176.117 -0.301 0.000 0.998 152 I CA -0.138 61.002 61.300 -0.265 0.000 1.227 152 I CB 0.906 38.752 38.000 -0.257 0.000 1.368 152 I HN 0.481 nan 8.210 nan 0.000 0.466 153 L N 5.509 126.460 121.223 -0.453 0.000 2.249 153 L HA 0.135 4.475 4.340 0.000 0.000 0.207 153 L C 0.006 176.605 176.870 -0.453 0.000 1.090 153 L CA 0.591 54.988 54.840 -0.738 0.000 0.802 153 L CB 0.068 41.279 42.059 -1.413 0.000 0.947 153 L HN 0.615 nan 8.230 nan 0.000 0.453 154 W N 1.147 122.158 121.300 -0.482 0.000 3.419 154 W HA 0.398 5.059 4.660 0.000 0.000 0.298 154 W C -1.716 174.695 176.519 -0.180 0.000 1.260 154 W CA -1.036 56.180 57.345 -0.216 0.000 1.199 154 W CB 1.110 30.534 29.460 -0.060 0.000 1.349 154 W HN -0.298 nan 8.180 nan 0.000 0.557 155 K N 4.622 124.450 120.400 -0.953 0.000 2.551 155 K HA 0.658 4.978 4.320 0.000 0.000 0.269 155 K C -2.043 173.767 176.600 -1.318 0.000 0.949 155 K CA -0.757 54.922 56.287 -1.012 0.000 0.849 155 K CB 1.986 34.191 32.500 -0.491 0.000 1.411 155 K HN 0.704 nan 8.250 nan 0.000 0.432 156 Q N 0.584 119.798 119.800 -0.977 0.000 2.386 156 Q HA 0.361 4.701 4.340 0.000 0.000 0.274 156 Q C -1.818 173.985 176.000 -0.328 0.000 1.011 156 Q CA -0.393 55.009 55.803 -0.668 0.000 0.867 156 Q CB 2.318 30.649 28.738 -0.678 0.000 1.409 156 Q HN 0.798 nan 8.270 nan 0.000 0.395 157 S N 2.623 118.100 115.700 -0.370 0.000 2.525 157 S HA 0.808 5.279 4.470 0.000 0.000 0.290 157 S C -1.440 172.946 174.600 -0.357 0.000 1.152 157 S CA -0.311 57.777 58.200 -0.186 0.000 1.072 157 S CB 0.428 63.550 63.200 -0.130 0.000 1.027 157 S HN 0.407 nan 8.310 nan 0.000 0.500 158 F N 1.839 121.851 119.950 0.103 0.000 2.540 158 F HA 0.398 4.926 4.527 0.000 0.000 0.317 158 F C 0.502 176.368 175.800 0.109 0.000 1.104 158 F CA -0.834 57.243 58.000 0.128 0.000 0.913 158 F CB 1.690 40.811 39.000 0.201 0.000 1.170 158 F HN 0.432 nan 8.300 nan 0.000 0.450 159 E N 4.476 124.834 120.200 0.262 0.000 2.148 159 E HA 0.157 4.507 4.350 0.000 0.000 0.308 159 E C 0.527 177.276 176.600 0.249 0.000 1.278 159 E CA 0.288 56.804 56.400 0.194 0.000 1.368 159 E CB -0.079 29.699 29.700 0.130 0.000 1.229 159 E HN 0.676 nan 8.360 nan 0.000 0.494 160 I N -2.694 118.041 120.570 0.275 0.000 3.621 160 I HA 0.375 4.545 4.170 0.000 0.000 0.325 160 I C 0.730 176.998 176.117 0.252 0.000 1.554 160 I CA -0.808 60.690 61.300 0.330 0.000 1.053 160 I CB 0.686 38.922 38.000 0.394 0.000 1.302 160 I HN -0.009 nan 8.210 nan 0.000 0.518 161 G N 0.848 109.754 108.800 0.176 0.000 2.664 161 G HA2 0.309 4.269 3.960 0.000 0.000 0.242 161 G HA3 0.309 4.269 3.960 0.000 0.000 0.242 161 G C 0.986 175.968 174.900 0.136 0.000 1.225 161 G CA 0.173 45.351 45.100 0.131 0.000 0.849 161 G HN 0.378 nan 8.290 nan 0.000 0.581 162 G N -0.431 108.437 108.800 0.112 0.000 2.422 162 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 162 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 162 G C 1.635 176.588 174.900 0.089 0.000 1.146 162 G CA 1.310 46.477 45.100 0.112 0.000 0.769 162 G HN 0.619 nan 8.290 nan 0.000 0.547 163 Q N 0.548 120.387 119.800 0.064 0.000 2.084 163 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 163 Q C 2.628 178.641 176.000 0.022 0.000 0.978 163 Q CA 1.379 57.203 55.803 0.035 0.000 0.844 163 Q CB -0.235 28.515 28.738 0.020 0.000 0.898 163 Q HN 0.499 nan 8.270 nan 0.000 0.426 164 R N -0.440 120.083 120.500 0.038 0.000 2.081 164 R HA -0.080 4.260 4.340 0.000 0.000 0.235 164 R C 2.396 178.701 176.300 0.008 0.000 1.131 164 R CA 1.511 57.619 56.100 0.013 0.000 0.960 164 R CB -0.465 29.866 30.300 0.052 0.000 0.856 164 R HN 0.303 nan 8.270 nan 0.000 0.436 165 L N 0.977 122.263 121.223 0.104 0.000 2.017 165 L HA -0.153 4.188 4.340 0.000 0.000 0.208 165 L C 2.560 179.519 176.870 0.147 0.000 1.073 165 L CA 1.322 56.274 54.840 0.187 0.000 0.745 165 L CB -0.594 41.638 42.059 0.287 0.000 0.894 165 L HN 0.295 nan 8.230 nan 0.000 0.432 166 I N -3.497 117.131 120.570 0.096 0.000 2.928 166 I HA -0.111 4.059 4.170 0.000 0.000 0.266 166 I C 1.388 177.516 176.117 0.018 0.000 1.234 166 I CA 1.121 62.465 61.300 0.074 0.000 1.483 166 I CB -0.362 37.673 38.000 0.058 0.000 1.097 166 I HN 0.116 nan 8.210 nan 0.000 0.455 167 D N 1.825 122.205 120.400 -0.032 0.000 2.240 167 D HA -0.064 4.576 4.640 0.000 0.000 0.206 167 D C 2.389 178.602 176.300 -0.146 0.000 0.963 167 D CA 0.966 54.918 54.000 -0.079 0.000 0.863 167 D CB -0.083 40.665 40.800 -0.087 0.000 0.973 167 D HN 0.559 nan 8.370 nan 0.000 0.501 168 R N -0.490 119.858 120.500 -0.253 0.000 2.161 168 R HA 0.064 4.404 4.340 0.000 0.000 0.213 168 R C -0.085 175.849 176.300 -0.611 0.000 1.055 168 R CA 0.446 56.250 56.100 -0.494 0.000 0.996 168 R CB -0.105 29.756 30.300 -0.732 0.000 0.901 168 R HN -0.014 nan 8.270 nan 0.000 0.456 169 F N 0.477 120.368 119.950 -0.098 0.000 2.522 169 F HA 0.328 4.855 4.527 0.000 0.000 0.324 169 F C -0.066 175.729 175.800 -0.008 0.000 1.077 169 F CA -1.546 56.406 58.000 -0.080 0.000 0.944 169 F CB 1.472 40.393 39.000 -0.131 0.000 1.175 169 F HN -0.044 nan 8.300 nan 0.000 0.468 170 H N 2.484 121.594 119.070 0.066 0.000 2.872 170 H HA 0.537 5.093 4.556 0.000 0.000 0.273 170 H C -1.304 173.934 175.328 -0.150 0.000 1.205 170 H CA -0.502 55.495 56.048 -0.085 0.000 1.342 170 H CB 0.515 30.189 29.762 -0.147 0.000 1.469 170 H HN 0.371 nan 8.280 nan 0.000 0.487 171 V N 5.772 125.687 119.914 0.001 0.000 2.432 171 V HA 0.071 4.191 4.120 0.000 0.000 0.275 171 V C 0.086 176.070 176.094 -0.182 0.000 1.043 171 V CA -0.571 61.677 62.300 -0.087 0.000 0.925 171 V CB 0.887 32.723 31.823 0.021 0.000 0.985 171 V HN 0.825 nan 8.190 nan 0.000 0.466 172 H N 2.082 121.059 119.070 -0.156 0.000 2.603 172 H HA 0.380 4.936 4.556 0.000 0.000 0.370 172 H C -0.287 175.031 175.328 -0.017 0.000 1.225 172 H CA -0.133 55.846 56.048 -0.115 0.000 1.410 172 H CB 0.559 30.225 29.762 -0.159 0.000 1.495 172 H HN 0.678 nan 8.280 nan 0.000 0.602 173 D N 1.992 122.475 120.400 0.138 0.000 2.438 173 D HA 0.226 4.866 4.640 0.000 0.000 0.257 173 D C -2.193 174.149 176.300 0.071 0.000 1.148 173 D CA -1.576 52.475 54.000 0.084 0.000 0.902 173 D CB 0.449 41.294 40.800 0.074 0.000 1.062 173 D HN 0.370 nan 8.370 nan 0.000 0.518 177 E N 1.400 121.576 120.200 -0.041 0.000 2.070 177 E HA -0.258 4.092 4.350 0.000 0.000 0.197 177 E C 1.054 177.635 176.600 -0.032 0.000 1.004 177 E CA 2.565 58.948 56.400 -0.028 0.000 0.805 177 E CB -0.108 29.574 29.700 -0.030 0.000 0.744 177 E HN 0.630 nan 8.360 nan 0.000 0.451 178 D N -0.545 119.824 120.400 -0.051 0.000 2.178 178 D HA -0.157 4.483 4.640 0.000 0.000 0.201 178 D C 1.226 177.500 176.300 -0.044 0.000 0.980 178 D CA 1.473 55.444 54.000 -0.048 0.000 0.842 178 D CB -0.153 40.612 40.800 -0.057 0.000 0.948 178 D HN 0.231 nan 8.370 nan 0.000 0.472 179 D N -0.254 120.129 120.400 -0.029 0.000 2.144 179 D HA -0.156 4.484 4.640 0.000 0.000 0.199 179 D C 1.984 178.248 176.300 -0.061 0.000 0.984 179 D CA 0.525 54.505 54.000 -0.033 0.000 0.834 179 D CB -0.302 40.506 40.800 0.013 0.000 0.955 179 D HN 0.274 nan 8.370 nan 0.000 0.465 180 R N 0.958 121.445 120.500 -0.022 0.000 2.083 180 R HA -0.091 4.249 4.340 0.000 0.000 0.237 180 R C 0.904 177.213 176.300 0.016 0.000 1.137 180 R CA 0.641 56.748 56.100 0.012 0.000 0.951 180 R CB -0.270 30.054 30.300 0.041 0.000 0.851 180 R HN -0.013 nan 8.270 nan 0.000 0.434 185 N N 0.517 119.284 118.700 0.113 0.000 2.104 185 N HA -0.172 4.568 4.740 0.000 0.000 0.190 185 N C 1.887 177.429 175.510 0.054 0.000 1.024 185 N CA 2.060 55.151 53.050 0.068 0.000 0.853 185 N CB -0.387 38.097 38.487 -0.004 0.000 1.008 185 N HN 0.312 nan 8.380 nan 0.000 0.424 186 Y N 0.031 120.203 120.300 -0.213 0.000 2.145 186 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 186 Y C 1.557 177.417 175.900 -0.067 0.000 1.145 186 Y CA 1.592 59.587 58.100 -0.174 0.000 1.148 186 Y CB -0.663 37.592 38.460 -0.343 0.000 0.981 186 Y HN 0.045 nan 8.280 nan 0.000 0.507 187 F N 0.722 120.550 119.950 -0.203 0.000 2.171 187 F HA -0.192 4.335 4.527 0.000 0.000 0.300 187 F C 2.250 177.829 175.800 -0.368 0.000 1.090 187 F CA 1.354 59.057 58.000 -0.495 0.000 1.293 187 F CB -1.249 37.189 39.000 -0.936 0.000 1.013 187 F HN 0.085 nan 8.300 nan 0.000 0.486 188 D N 0.193 120.636 120.400 0.072 0.000 2.133 188 D HA -0.154 4.486 4.640 0.000 0.000 0.195 188 D C 2.173 178.499 176.300 0.044 0.000 0.997 188 D CA 1.276 55.372 54.000 0.160 0.000 0.840 188 D CB -0.208 40.721 40.800 0.216 0.000 0.947 188 D HN 0.252 nan 8.370 nan 0.000 0.452 189 E N 0.086 120.280 120.200 -0.009 0.000 2.107 189 E HA -0.078 4.273 4.350 0.000 0.000 0.191 189 E C 2.365 178.929 176.600 -0.059 0.000 0.982 189 E CA 0.603 56.993 56.400 -0.016 0.000 0.809 189 E CB -0.127 29.582 29.700 0.015 0.000 0.756 189 E HN 0.370 nan 8.360 nan 0.000 0.459 190 V N -1.793 118.012 119.914 -0.182 0.000 3.354 190 V HA 0.111 4.231 4.120 0.000 0.000 0.258 190 V C 1.813 177.822 176.094 -0.142 0.000 1.159 190 V CA 0.551 62.760 62.300 -0.153 0.000 1.125 190 V CB -0.388 31.236 31.823 -0.331 0.000 0.774 190 V HN 0.044 nan 8.190 nan 0.000 0.464 191 L N -0.002 121.093 121.223 -0.214 0.000 2.741 191 L HA 0.250 4.590 4.340 0.000 0.000 0.237 191 L C 2.060 178.855 176.870 -0.124 0.000 1.178 191 L CA -0.134 54.510 54.840 -0.327 0.000 0.973 191 L CB 0.503 42.326 42.059 -0.394 0.000 1.255 191 L HN 0.139 nan 8.230 nan 0.000 0.498 192 V N 1.065 120.972 119.914 -0.011 0.000 2.324 192 V HA -0.195 3.925 4.120 0.000 0.000 0.250 192 V C -0.189 175.930 176.094 0.043 0.000 1.060 192 V CA 2.087 64.398 62.300 0.019 0.000 1.042 192 V CB -1.201 30.647 31.823 0.042 0.000 0.650 192 V HN 0.408 nan 8.190 nan 0.000 0.450 193 P HA -0.100 nan 4.420 nan 0.000 0.219 193 P C 1.840 179.207 177.300 0.111 0.000 1.150 193 P CA 0.913 64.155 63.100 0.236 0.000 0.814 193 P CB -0.015 31.962 31.700 0.460 0.000 0.787 194 L N 0.256 121.525 121.223 0.077 0.000 2.056 194 L HA -0.112 4.229 4.340 0.000 0.000 0.207 194 L C 2.039 178.707 176.870 -0.337 0.000 1.078 194 L CA 1.929 56.627 54.840 -0.236 0.000 0.749 194 L CB -1.163 40.659 42.059 -0.395 0.000 0.901 194 L HN -0.099 nan 8.230 nan 0.000 0.433 195 E N -0.349 119.724 120.200 -0.212 0.000 2.085 195 E HA -0.261 4.089 4.350 0.000 0.000 0.194 195 E C 2.136 178.619 176.600 -0.196 0.000 0.994 195 E CA 1.540 57.834 56.400 -0.177 0.000 0.801 195 E CB -0.107 29.531 29.700 -0.104 0.000 0.743 195 E HN 0.519 nan 8.360 nan 0.000 0.453 196 K N 0.427 120.717 120.400 -0.184 0.000 2.026 196 K HA -0.123 4.197 4.320 0.000 0.000 0.208 196 K C 2.215 178.639 176.600 -0.295 0.000 1.048 196 K CA 1.119 57.294 56.287 -0.187 0.000 0.929 196 K CB -0.153 32.278 32.500 -0.115 0.000 0.713 196 K HN 0.045 nan 8.250 nan 0.000 0.439 197 A N 1.441 123.963 122.820 -0.497 0.000 1.902 197 A HA -0.146 4.174 4.320 0.000 0.000 0.217 197 A C 2.113 179.484 177.584 -0.354 0.000 1.181 197 A CA 1.280 52.913 52.037 -0.673 0.000 0.623 197 A CB -0.590 17.281 19.000 -1.882 0.000 0.818 197 A HN 0.185 nan 8.150 nan 0.000 0.443 198 I N 0.105 120.473 120.570 -0.337 0.000 2.226 198 I HA -0.263 3.907 4.170 0.000 0.000 0.245 198 I C 2.011 178.046 176.117 -0.137 0.000 1.100 198 I CA 1.182 62.376 61.300 -0.177 0.000 1.374 198 I CB -0.422 37.475 38.000 -0.171 0.000 1.057 198 I HN 0.297 nan 8.210 nan 0.000 0.413 199 N N 0.247 118.843 118.700 -0.173 0.000 2.188 199 N HA -0.119 4.621 4.740 0.000 0.000 0.184 199 N C 1.839 177.229 175.510 -0.199 0.000 1.018 199 N CA 1.572 54.528 53.050 -0.156 0.000 0.858 199 N CB -0.551 37.848 38.487 -0.147 0.000 0.989 199 N HN 0.294 nan 8.380 nan 0.000 0.426 200 T N -0.688 113.690 114.554 -0.293 0.000 2.701 200 T HA -0.081 4.269 4.350 0.000 0.000 0.263 200 T C 1.380 175.745 174.700 -0.558 0.000 1.040 200 T CA 1.111 62.908 62.100 -0.506 0.000 1.147 200 T CB -0.253 68.183 68.868 -0.720 0.000 0.865 200 T HN 0.408 nan 8.240 nan 0.000 0.426 201 W N 0.687 121.916 121.300 -0.118 0.000 2.996 201 W HA 0.375 5.035 4.660 0.000 0.000 0.270 201 W C 0.431 176.915 176.519 -0.059 0.000 1.280 201 W CA -0.811 56.491 57.345 -0.073 0.000 1.549 201 W CB 0.148 29.570 29.460 -0.064 0.000 1.079 201 W HN -0.040 nan 8.180 nan 0.000 0.629 202 R N 0.091 120.644 120.500 0.090 0.000 3.205 202 R HA -0.168 4.172 4.340 0.000 0.000 0.249 202 R C -2.711 173.627 176.300 0.063 0.000 0.937 202 R CA 0.094 56.217 56.100 0.039 0.000 0.641 202 R CB -2.377 27.931 30.300 0.013 0.000 1.114 202 R HN 0.060 nan 8.270 nan 0.000 0.451 203 P HA -0.031 nan 4.420 nan 0.000 0.269 203 P C 0.799 178.114 177.300 0.026 0.000 1.209 203 P CA 0.416 63.553 63.100 0.060 0.000 0.776 203 P CB 0.797 32.532 31.700 0.059 0.000 0.876 204 T N -2.556 112.010 114.554 0.020 0.000 3.044 204 T HA 0.174 4.524 4.350 0.000 0.000 0.260 204 T C 0.426 175.116 174.700 -0.017 0.000 1.019 204 T CA -0.086 62.006 62.100 -0.013 0.000 0.921 204 T CB 0.142 68.984 68.868 -0.044 0.000 1.053 204 T HN 0.297 nan 8.240 nan 0.000 0.533 205 Q N 0.546 120.353 119.800 0.011 0.000 2.416 205 Q HA 0.637 4.977 4.340 0.000 0.000 0.281 205 Q C -1.894 174.117 176.000 0.018 0.000 1.067 205 Q CA -0.861 54.947 55.803 0.009 0.000 0.809 205 Q CB 2.829 31.584 28.738 0.028 0.000 1.418 205 Q HN 0.262 nan 8.270 nan 0.000 0.411 206 L N 1.880 123.100 121.223 -0.004 0.000 2.333 206 L HA 0.611 4.951 4.340 0.000 0.000 0.280 206 L C -1.359 175.477 176.870 -0.057 0.000 1.004 206 L CA -0.242 54.590 54.840 -0.013 0.000 0.820 206 L CB 1.214 43.257 42.059 -0.026 0.000 1.247 206 L HN 0.601 nan 8.230 nan 0.000 0.416 207 I N 4.077 124.600 120.570 -0.079 0.000 2.509 207 I HA 0.671 4.841 4.170 0.000 0.000 0.293 207 I C 0.305 176.194 176.117 -0.381 0.000 1.020 207 I CA -0.596 60.600 61.300 -0.173 0.000 1.088 207 I CB 2.084 40.029 38.000 -0.092 0.000 1.267 207 I HN 0.736 nan 8.210 nan 0.000 0.430 208 G N 4.109 112.462 108.800 -0.746 0.000 2.482 208 G HA2 0.677 4.637 3.960 0.000 0.000 0.317 208 G HA3 0.677 4.637 3.960 0.000 0.000 0.317 208 G C -0.898 173.488 174.900 -0.856 0.000 1.241 208 G CA -0.510 43.611 45.100 -1.632 0.000 0.967 208 G HN 0.868 nan 8.290 nan 0.000 0.482 209 C N -0.325 118.723 119.300 -0.420 0.000 3.154 209 C HA 0.961 5.421 4.460 0.000 0.000 0.312 209 C C 0.334 175.426 174.990 0.171 0.000 1.349 209 C CA -0.281 58.708 59.018 -0.049 0.000 1.518 209 C CB 1.082 28.796 27.740 -0.044 0.000 1.934 209 C HN 1.922 nan 8.230 nan 0.000 0.462 210 S N -0.804 114.976 115.700 0.132 0.000 3.914 210 S HA 0.028 4.498 4.470 0.000 0.000 0.638 210 S C 1.016 175.717 174.600 0.169 0.000 1.812 210 S CA 1.040 59.313 58.200 0.122 0.000 1.988 210 S CB -1.594 61.669 63.200 0.105 0.000 0.329 210 S HN 2.653 nan 8.310 nan 0.000 1.785 211 G N 0.127 109.013 108.800 0.144 0.000 2.418 211 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 211 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 211 G C 1.416 176.373 174.900 0.096 0.000 1.158 211 G CA 1.858 47.036 45.100 0.130 0.000 0.771 211 G HN 0.914 nan 8.290 nan 0.000 0.545 212 T N 1.102 115.692 114.554 0.061 0.000 2.684 212 T HA -0.109 4.241 4.350 0.000 0.000 0.267 212 T C 2.057 176.722 174.700 -0.059 0.000 1.036 212 T CA 1.252 63.324 62.100 -0.047 0.000 1.148 212 T CB -0.351 68.417 68.868 -0.166 0.000 0.863 212 T HN 0.217 nan 8.240 nan 0.000 0.436 213 F N 1.723 121.709 119.950 0.060 0.000 2.186 213 F HA -0.048 4.479 4.527 0.000 0.000 0.299 213 F C 2.329 178.157 175.800 0.046 0.000 1.090 213 F CA 0.816 58.855 58.000 0.065 0.000 1.307 213 F CB -0.477 38.555 39.000 0.054 0.000 1.019 213 F HN 0.100 nan 8.300 nan 0.000 0.489 214 D N -0.586 119.936 120.400 0.203 0.000 2.117 214 D HA -0.138 4.502 4.640 0.000 0.000 0.197 214 D C 2.291 178.622 176.300 0.051 0.000 0.987 214 D CA 1.781 55.844 54.000 0.104 0.000 0.829 214 D CB -0.814 40.040 40.800 0.090 0.000 0.961 214 D HN 0.179 nan 8.370 nan 0.000 0.460 215 T N 1.141 115.726 114.554 0.052 0.000 2.788 215 T HA -0.052 4.299 4.350 0.000 0.000 0.268 215 T C 2.207 176.915 174.700 0.013 0.000 1.044 215 T CA 0.492 62.605 62.100 0.023 0.000 1.139 215 T CB -0.203 68.677 68.868 0.019 0.000 0.867 215 T HN 0.117 nan 8.240 nan 0.000 0.454 216 L N 0.751 121.994 121.223 0.035 0.000 2.046 216 L HA -0.102 4.239 4.340 0.000 0.000 0.208 216 L C 3.070 179.965 176.870 0.041 0.000 1.077 216 L CA 1.294 56.168 54.840 0.057 0.000 0.747 216 L CB -0.749 41.382 42.059 0.120 0.000 0.896 216 L HN 0.230 nan 8.230 nan 0.000 0.432 217 A N -0.612 122.210 122.820 0.004 0.000 1.883 217 A HA -0.121 4.199 4.320 0.000 0.000 0.217 217 A C 1.399 178.789 177.584 -0.324 0.000 1.186 217 A CA 1.081 52.966 52.037 -0.252 0.000 0.624 217 A CB -0.347 18.451 19.000 -0.337 0.000 0.822 217 A HN 0.322 nan 8.150 nan 0.000 0.444 221 I N 1.165 121.766 120.570 0.052 0.000 2.163 221 I HA -0.253 3.917 4.170 0.000 0.000 0.243 221 I C 2.234 178.423 176.117 0.121 0.000 1.085 221 I CA 1.457 62.798 61.300 0.068 0.000 1.347 221 I CB -0.092 37.870 38.000 -0.064 0.000 1.044 221 I HN 0.292 nan 8.210 nan 0.000 0.408 222 Q N 0.196 120.055 119.800 0.099 0.000 2.079 222 Q HA -0.266 4.074 4.340 0.000 0.000 0.200 222 Q C 2.221 178.301 176.000 0.133 0.000 0.974 222 Q CA 1.753 57.613 55.803 0.095 0.000 0.840 222 Q CB -0.467 28.314 28.738 0.071 0.000 0.898 222 Q HN 0.523 nan 8.270 nan 0.000 0.430 223 H N -1.024 118.111 119.070 0.108 0.000 2.387 223 H HA -0.121 4.435 4.556 0.000 0.000 0.299 223 H C 0.929 176.308 175.328 0.085 0.000 1.090 223 H CA 1.598 57.706 56.048 0.101 0.000 1.332 223 H CB 0.157 30.003 29.762 0.140 0.000 1.386 223 H HN 0.481 nan 8.280 nan 0.000 0.516 224 H N 0.027 119.131 119.070 0.057 0.000 2.533 224 H HA 0.041 4.598 4.556 0.000 0.000 0.271 224 H C 0.259 175.588 175.328 0.001 0.000 1.000 224 H CA 0.303 56.361 56.048 0.016 0.000 1.149 224 H CB 0.433 30.266 29.762 0.118 0.000 1.375 224 H HN 0.083 nan 8.280 nan 0.000 0.582 225 R N 1.055 121.608 120.500 0.088 0.000 3.322 225 R HA -0.157 4.183 4.340 0.000 0.000 0.253 225 R C -0.316 176.032 176.300 0.081 0.000 0.987 225 R CA 0.565 56.699 56.100 0.055 0.000 0.666 225 R CB -3.049 27.256 30.300 0.008 0.000 1.072 225 R HN 0.643 nan 8.270 nan 0.000 0.447 226 E N 0.785 121.055 120.200 0.117 0.000 2.338 226 E HA 0.428 4.778 4.350 0.000 0.000 0.272 226 E C 0.909 177.554 176.600 0.076 0.000 1.029 226 E CA 0.301 56.767 56.400 0.110 0.000 0.872 226 E CB 0.646 30.436 29.700 0.150 0.000 1.015 226 E HN 0.511 nan 8.360 nan 0.000 0.417 227 K N 4.192 124.630 120.400 0.063 0.000 2.307 227 K HA 0.248 4.568 4.320 0.000 0.000 0.240 227 K C -0.366 176.265 176.600 0.051 0.000 1.214 227 K CA 0.083 56.399 56.287 0.048 0.000 1.149 227 K CB -0.688 31.835 32.500 0.038 0.000 1.668 227 K HN 0.427 nan 8.250 nan 0.000 0.314 228 I N 1.407 122.010 120.570 0.055 0.000 2.439 228 I HA 0.391 4.562 4.170 0.000 0.000 0.285 228 I C 0.172 176.308 176.117 0.032 0.000 1.021 228 I CA -1.245 60.090 61.300 0.058 0.000 1.091 228 I CB 2.180 40.241 38.000 0.100 0.000 1.242 228 I HN 0.453 nan 8.210 nan 0.000 0.439 229 A N 6.107 128.946 122.820 0.032 0.000 2.343 229 A HA 0.290 4.610 4.320 0.000 0.000 0.305 229 A C 0.756 178.355 177.584 0.024 0.000 1.308 229 A CA -0.339 51.712 52.037 0.023 0.000 0.949 229 A CB 0.412 19.428 19.000 0.027 0.000 1.148 229 A HN 0.782 nan 8.150 nan 0.000 0.545 230 L N 3.335 124.561 121.223 0.005 0.000 2.187 230 L HA -0.161 4.179 4.340 0.000 0.000 0.213 230 L C 2.687 179.575 176.870 0.030 0.000 1.100 230 L CA 2.638 57.481 54.840 0.006 0.000 0.765 230 L CB -0.446 41.593 42.059 -0.033 0.000 0.904 230 L HN 0.855 nan 8.230 nan 0.000 0.437 231 E N -1.438 118.782 120.200 0.033 0.000 2.267 231 E HA -0.250 4.100 4.350 0.000 0.000 0.197 231 E C 1.745 178.376 176.600 0.051 0.000 0.998 231 E CA 1.480 57.908 56.400 0.045 0.000 0.830 231 E CB -0.842 28.879 29.700 0.036 0.000 0.751 231 E HN 0.685 nan 8.360 nan 0.000 0.491 232 K N 0.614 121.040 120.400 0.044 0.000 2.372 232 K HA 0.166 4.486 4.320 0.000 0.000 0.200 232 K C 0.796 177.417 176.600 0.036 0.000 1.022 232 K CA 0.076 56.390 56.287 0.044 0.000 1.125 232 K CB 0.375 32.899 32.500 0.040 0.000 0.855 232 K HN 0.630 nan 8.250 nan 0.000 0.524 233 Q N -1.076 118.742 119.800 0.030 0.000 2.456 233 Q HA 0.240 4.581 4.340 0.000 0.000 0.284 233 Q C 0.034 176.013 176.000 -0.035 0.000 1.061 233 Q CA -0.737 55.067 55.803 0.003 0.000 0.799 233 Q CB 1.407 30.157 28.738 0.020 0.000 1.445 233 Q HN -0.004 nan 8.270 nan 0.000 0.411 234 T N -2.612 111.870 114.554 -0.120 0.000 3.040 234 T HA 0.232 4.582 4.350 0.000 0.000 0.250 234 T C 0.447 175.020 174.700 -0.213 0.000 1.058 234 T CA 0.524 62.459 62.100 -0.275 0.000 0.988 234 T CB -0.012 68.521 68.868 -0.559 0.000 0.993 234 T HN 0.660 nan 8.240 nan 0.000 0.519 235 S N -0.120 115.520 115.700 -0.100 0.000 2.588 235 S HA 0.701 5.171 4.470 0.000 0.000 0.275 235 S C -1.786 172.855 174.600 0.067 0.000 1.130 235 S CA -1.003 57.169 58.200 -0.047 0.000 0.855 235 S CB 2.079 65.222 63.200 -0.095 0.000 1.116 235 S HN 0.366 nan 8.310 nan 0.000 0.472 236 Y N 1.048 121.317 120.300 -0.051 0.000 2.401 236 Y HA 0.614 5.164 4.550 0.000 0.000 0.330 236 Y C -1.775 174.113 175.900 -0.020 0.000 1.071 236 Y CA -1.024 57.060 58.100 -0.026 0.000 1.049 236 Y CB 1.357 39.816 38.460 -0.003 0.000 1.239 236 Y HN 0.883 nan 8.280 nan 0.000 0.437 237 L N 7.237 128.123 121.223 -0.561 0.000 2.278 237 L HA 0.456 4.796 4.340 0.000 0.000 0.287 237 L C -1.439 175.167 176.870 -0.440 0.000 1.072 237 L CA -0.322 54.296 54.840 -0.370 0.000 0.819 237 L CB 0.603 42.486 42.059 -0.293 0.000 1.176 237 L HN 0.679 nan 8.230 nan 0.000 0.435 238 L N 5.415 126.584 121.223 -0.090 0.000 2.280 238 L HA 0.520 4.860 4.340 0.000 0.000 0.287 238 L C 0.295 177.192 176.870 0.045 0.000 1.023 238 L CA 0.060 54.939 54.840 0.065 0.000 0.819 238 L CB 1.266 43.478 42.059 0.256 0.000 1.212 238 L HN 0.809 nan 8.230 nan 0.000 0.420 239 S N 4.542 120.259 115.700 0.029 0.000 2.589 239 S HA 0.193 4.663 4.470 0.000 0.000 0.265 239 S C 1.359 176.027 174.600 0.115 0.000 1.342 239 S CA -0.499 57.729 58.200 0.047 0.000 1.005 239 S CB 0.562 63.785 63.200 0.038 0.000 0.909 239 S HN 0.703 nan 8.310 nan 0.000 0.555 240 L N 0.888 122.171 121.223 0.099 0.000 2.046 240 L HA -0.000 4.340 4.340 0.000 0.000 0.208 240 L C -0.662 176.315 176.870 0.177 0.000 1.077 240 L CA 1.090 56.022 54.840 0.152 0.000 0.747 240 L CB -1.908 40.210 42.059 0.099 0.000 0.896 240 L HN 0.510 nan 8.230 nan 0.000 0.432 241 P HA -0.149 nan 4.420 nan 0.000 0.216 241 P C 0.911 178.276 177.300 0.107 0.000 1.150 241 P CA 1.345 64.507 63.100 0.104 0.000 0.837 241 P CB 0.025 31.779 31.700 0.089 0.000 0.786 242 D N -1.704 118.777 120.400 0.135 0.000 2.117 242 D HA -0.146 4.494 4.640 0.000 0.000 0.198 242 D C 1.667 178.034 176.300 0.112 0.000 0.982 242 D CA 0.891 54.970 54.000 0.133 0.000 0.828 242 D CB -0.909 39.980 40.800 0.148 0.000 0.967 242 D HN 0.098 nan 8.370 nan 0.000 0.464 243 F N 1.801 121.784 119.950 0.055 0.000 2.102 243 F HA -0.212 4.315 4.527 0.000 0.000 0.298 243 F C 2.012 177.830 175.800 0.030 0.000 1.105 243 F CA 1.359 59.390 58.000 0.052 0.000 1.239 243 F CB -0.436 38.604 39.000 0.067 0.000 0.991 243 F HN -0.148 nan 8.300 nan 0.000 0.474 244 N N 0.521 119.209 118.700 -0.020 0.000 2.104 244 N HA -0.242 4.498 4.740 0.000 0.000 0.190 244 N C 2.173 177.577 175.510 -0.177 0.000 1.024 244 N CA 1.673 54.658 53.050 -0.109 0.000 0.853 244 N CB -0.405 38.101 38.487 0.032 0.000 1.008 244 N HN 0.342 nan 8.380 nan 0.000 0.424 245 R N 0.057 120.485 120.500 -0.121 0.000 2.081 245 R HA -0.067 4.273 4.340 0.000 0.000 0.235 245 R C 2.097 178.285 176.300 -0.187 0.000 1.131 245 R CA 1.208 57.227 56.100 -0.135 0.000 0.960 245 R CB -0.330 29.887 30.300 -0.138 0.000 0.856 245 R HN 0.292 nan 8.270 nan 0.000 0.436 246 L N 0.148 121.235 121.223 -0.227 0.000 2.093 246 L HA -0.134 4.206 4.340 0.000 0.000 0.208 246 L C 2.905 179.601 176.870 -0.290 0.000 1.085 246 L CA 1.366 56.069 54.840 -0.228 0.000 0.755 246 L CB -0.480 41.463 42.059 -0.194 0.000 0.904 246 L HN 0.252 nan 8.230 nan 0.000 0.435 247 R N 0.794 121.009 120.500 -0.475 0.000 2.073 247 R HA -0.195 4.145 4.340 0.000 0.000 0.234 247 R C 2.280 178.457 176.300 -0.204 0.000 1.134 247 R CA 1.633 57.481 56.100 -0.420 0.000 0.952 247 R CB -0.043 29.905 30.300 -0.587 0.000 0.850 247 R HN 0.258 nan 8.270 nan 0.000 0.433 248 K N 0.224 120.522 120.400 -0.171 0.000 2.057 248 K HA -0.216 4.104 4.320 0.000 0.000 0.207 248 K C 2.283 178.835 176.600 -0.079 0.000 1.049 248 K CA 1.764 57.993 56.287 -0.096 0.000 0.931 248 K CB -0.154 32.300 32.500 -0.075 0.000 0.714 248 K HN 0.327 nan 8.250 nan 0.000 0.440 249 Q N 1.053 120.797 119.800 -0.095 0.000 2.050 249 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 249 Q C 2.038 178.004 176.000 -0.057 0.000 0.980 249 Q CA 1.402 57.163 55.803 -0.069 0.000 0.840 249 Q CB -0.005 28.686 28.738 -0.078 0.000 0.898 249 Q HN 0.295 nan 8.270 nan 0.000 0.424 250 L N -0.153 121.026 121.223 -0.073 0.000 2.131 250 L HA -0.107 4.233 4.340 0.000 0.000 0.206 250 L C 2.400 179.251 176.870 -0.032 0.000 1.087 250 L CA 0.328 55.138 54.840 -0.050 0.000 0.767 250 L CB -0.159 41.863 42.059 -0.061 0.000 0.917 250 L HN 0.112 nan 8.230 nan 0.000 0.441 251 V N 0.216 120.107 119.914 -0.038 0.000 2.407 251 V HA -0.274 3.846 4.120 0.000 0.000 0.248 251 V C 2.633 178.721 176.094 -0.010 0.000 1.055 251 V CA 1.823 64.113 62.300 -0.016 0.000 1.049 251 V CB -0.749 31.065 31.823 -0.015 0.000 0.662 251 V HN 0.484 nan 8.190 nan 0.000 0.455 252 A N 0.269 123.078 122.820 -0.018 0.000 2.067 252 A HA 0.012 4.332 4.320 0.000 0.000 0.217 252 A C 1.623 179.204 177.584 -0.005 0.000 1.156 252 A CA 0.873 52.904 52.037 -0.011 0.000 0.683 252 A CB -0.376 18.615 19.000 -0.015 0.000 0.808 252 A HN 0.637 nan 8.150 nan 0.000 0.455 253 S N 0.397 116.094 115.700 -0.006 0.000 2.585 253 S HA 0.390 4.860 4.470 0.000 0.000 0.273 253 S C 0.398 175.003 174.600 0.008 0.000 1.339 253 S CA 0.150 58.350 58.200 -0.001 0.000 1.028 253 S CB 0.470 63.667 63.200 -0.005 0.000 0.906 253 S HN 0.688 nan 8.310 nan 0.000 0.528 254 T N -0.545 114.016 114.554 0.011 0.000 2.902 254 T HA 0.371 4.721 4.350 0.000 0.000 0.280 254 T C 1.127 175.836 174.700 0.016 0.000 0.992 254 T CA -0.882 61.228 62.100 0.017 0.000 1.015 254 T CB 1.095 69.974 68.868 0.018 0.000 1.044 254 T HN 0.807 nan 8.240 nan 0.000 0.520 255 R N 0.338 120.850 120.500 0.020 0.000 2.096 255 R HA -0.138 4.202 4.340 0.000 0.000 0.240 255 R C 2.362 178.670 176.300 0.013 0.000 1.139 255 R CA 1.257 57.367 56.100 0.018 0.000 0.952 255 R CB -0.138 30.174 30.300 0.020 0.000 0.854 255 R HN 0.542 nan 8.270 nan 0.000 0.436 256 R N 0.766 121.274 120.500 0.013 0.000 2.096 256 R HA -0.125 4.216 4.340 0.000 0.000 0.235 256 R C 2.099 178.405 176.300 0.009 0.000 1.127 256 R CA 1.680 57.787 56.100 0.011 0.000 0.968 256 R CB -0.429 29.878 30.300 0.011 0.000 0.861 256 R HN 0.520 nan 8.270 nan 0.000 0.440 257 E N 0.151 120.357 120.200 0.010 0.000 2.077 257 E HA -0.135 4.215 4.350 0.000 0.000 0.193 257 E C 2.149 178.753 176.600 0.007 0.000 0.989 257 E CA 0.906 57.310 56.400 0.008 0.000 0.800 257 E CB -0.064 29.640 29.700 0.007 0.000 0.746 257 E HN 0.279 nan 8.360 nan 0.000 0.452 258 R N 0.412 120.916 120.500 0.007 0.000 2.115 258 R HA -0.057 4.283 4.340 0.000 0.000 0.230 258 R C 2.382 178.687 176.300 0.008 0.000 1.111 258 R CA 0.701 56.805 56.100 0.007 0.000 0.976 258 R CB -0.269 30.035 30.300 0.007 0.000 0.870 258 R HN 0.199 nan 8.270 nan 0.000 0.445 259 L N 0.203 121.431 121.223 0.008 0.000 2.261 259 L HA -0.131 4.209 4.340 0.000 0.000 0.216 259 L C 2.235 179.110 176.870 0.008 0.000 1.114 259 L CA 0.903 55.748 54.840 0.008 0.000 0.777 259 L CB -0.339 41.724 42.059 0.007 0.000 0.910 259 L HN 0.218 nan 8.230 nan 0.000 0.440 260 A N -0.524 122.301 122.820 0.009 0.000 2.251 260 A HA 0.212 4.532 4.320 0.000 0.000 0.209 260 A C 1.017 178.608 177.584 0.011 0.000 1.187 260 A CA -0.189 51.853 52.037 0.009 0.000 0.823 260 A CB -0.258 18.747 19.000 0.009 0.000 0.846 260 A HN 0.233 nan 8.150 nan 0.000 0.486 261 I N 1.294 121.871 120.570 0.011 0.000 2.496 261 I HA 0.232 4.402 4.170 0.000 0.000 0.285 261 I C 0.946 177.071 176.117 0.014 0.000 1.080 261 I CA -0.446 60.861 61.300 0.013 0.000 1.404 261 I CB 1.242 39.248 38.000 0.010 0.000 1.403 261 I HN 0.251 nan 8.210 nan 0.000 0.539 262 A N 5.391 128.220 122.820 0.016 0.000 2.524 262 A HA 0.506 4.826 4.320 0.000 0.000 0.250 262 A C 0.801 178.394 177.584 0.015 0.000 1.078 262 A CA 0.636 52.683 52.037 0.016 0.000 0.761 262 A CB -0.579 18.431 19.000 0.017 0.000 1.012 262 A HN 1.174 nan 8.150 nan 0.000 0.500 266 E N 2.179 122.381 120.200 0.002 0.000 2.070 266 E HA -0.172 4.178 4.350 0.000 0.000 0.197 266 E C 1.555 178.158 176.600 0.004 0.000 1.004 266 E CA 2.335 58.735 56.400 0.001 0.000 0.805 266 E CB 0.021 29.717 29.700 -0.006 0.000 0.744 266 E HN 0.741 nan 8.360 nan 0.000 0.451 267 L N -0.015 121.209 121.223 0.002 0.000 2.141 267 L HA -0.115 4.225 4.340 0.000 0.000 0.209 267 L C 2.974 179.855 176.870 0.019 0.000 1.094 267 L CA 0.974 55.819 54.840 0.007 0.000 0.763 267 L CB -0.340 41.721 42.059 0.004 0.000 0.908 267 L HN 0.075 nan 8.230 nan 0.000 0.437 268 R N 0.246 120.760 120.500 0.022 0.000 2.073 268 R HA -0.123 4.217 4.340 0.000 0.000 0.229 268 R C 2.403 178.715 176.300 0.020 0.000 1.120 268 R CA 1.205 57.321 56.100 0.027 0.000 0.967 268 R CB -0.209 30.110 30.300 0.031 0.000 0.862 268 R HN 0.309 nan 8.270 nan 0.000 0.436 269 A N 1.320 124.150 122.820 0.016 0.000 1.948 269 A HA -0.158 4.162 4.320 0.000 0.000 0.220 269 A C 0.635 178.230 177.584 0.017 0.000 1.177 269 A CA 1.567 53.613 52.037 0.014 0.000 0.636 269 A CB -0.512 18.494 19.000 0.011 0.000 0.815 269 A HN 0.368 nan 8.150 nan 0.000 0.449 273 V N 1.648 121.580 119.914 0.031 0.000 2.379 273 V HA -0.141 3.979 4.120 0.000 0.000 0.245 273 V C 2.529 178.668 176.094 0.076 0.000 1.044 273 V CA 2.517 64.840 62.300 0.038 0.000 1.036 273 V CB -0.263 31.581 31.823 0.034 0.000 0.664 273 V HN 0.654 nan 8.190 nan 0.000 0.453 274 V N -0.488 119.485 119.914 0.099 0.000 2.490 274 V HA -0.128 3.992 4.120 0.000 0.000 0.250 274 V C 2.505 178.715 176.094 0.195 0.000 1.061 274 V CA 1.811 64.211 62.300 0.167 0.000 1.064 274 V CB -1.420 30.512 31.823 0.181 0.000 0.670 274 V HN 0.375 nan 8.190 nan 0.000 0.461 275 A N 2.155 125.041 122.820 0.110 0.000 1.877 275 A HA -0.119 4.201 4.320 0.000 0.000 0.216 275 A C 2.161 179.769 177.584 0.040 0.000 1.186 275 A CA 2.290 54.358 52.037 0.052 0.000 0.620 275 A CB -0.760 18.235 19.000 -0.009 0.000 0.822 275 A HN 0.906 nan 8.150 nan 0.000 0.443 276 I N -2.217 118.386 120.570 0.054 0.000 2.394 276 I HA -0.160 4.010 4.170 0.000 0.000 0.251 276 I C 2.187 178.417 176.117 0.189 0.000 1.136 276 I CA 1.243 62.611 61.300 0.114 0.000 1.425 276 I CB -1.230 36.794 38.000 0.041 0.000 1.079 276 I HN 0.213 nan 8.210 nan 0.000 0.425 277 C N 0.573 119.983 119.300 0.182 0.000 2.429 277 C HA -0.078 4.382 4.460 0.000 0.000 0.277 277 C C 2.728 177.882 174.990 0.273 0.000 1.262 277 C CA 0.948 60.119 59.018 0.255 0.000 1.733 277 C CB -1.263 26.656 27.740 0.299 0.000 2.010 277 C HN 0.703 nan 8.230 nan 0.000 0.483 278 L N 0.993 122.300 121.223 0.140 0.000 2.046 278 L HA -0.064 4.276 4.340 0.000 0.000 0.208 278 L C 2.166 178.996 176.870 -0.067 0.000 1.077 278 L CA 1.829 56.489 54.840 -0.301 0.000 0.747 278 L CB -0.683 41.107 42.059 -0.448 0.000 0.896 278 L HN 0.333 nan 8.230 nan 0.000 0.432 279 I N -0.506 120.091 120.570 0.045 0.000 2.226 279 I HA -0.295 3.875 4.170 0.000 0.000 0.245 279 I C 2.534 178.678 176.117 0.044 0.000 1.100 279 I CA 1.650 62.987 61.300 0.062 0.000 1.374 279 I CB -0.500 37.527 38.000 0.044 0.000 1.057 279 I HN 0.433 nan 8.210 nan 0.000 0.413 280 E N 0.576 120.894 120.200 0.197 0.000 2.085 280 E HA -0.341 4.009 4.350 0.000 0.000 0.194 280 E C 2.147 178.797 176.600 0.083 0.000 0.994 280 E CA 1.811 58.339 56.400 0.213 0.000 0.801 280 E CB -0.117 29.750 29.700 0.279 0.000 0.743 280 E HN 0.571 nan 8.360 nan 0.000 0.453 281 H N -0.493 118.562 119.070 -0.026 0.000 2.321 281 H HA -0.080 4.476 4.556 0.000 0.000 0.300 281 H C 2.021 177.279 175.328 -0.117 0.000 1.087 281 H CA 2.021 58.000 56.048 -0.114 0.000 1.319 281 H CB 0.044 29.721 29.762 -0.143 0.000 1.379 281 H HN 0.030 nan 8.280 nan 0.000 0.501 282 V N 0.537 120.472 119.914 0.035 0.000 2.358 282 V HA -0.225 3.895 4.120 0.000 0.000 0.246 282 V C 2.610 178.671 176.094 -0.055 0.000 1.047 282 V CA 1.605 63.898 62.300 -0.012 0.000 1.035 282 V CB -0.586 31.283 31.823 0.076 0.000 0.658 282 V HN 0.426 nan 8.190 nan 0.000 0.452 283 L N 0.026 121.211 121.223 -0.063 0.000 2.079 283 L HA -0.235 4.105 4.340 0.000 0.000 0.210 283 L C 2.749 179.575 176.870 -0.073 0.000 1.081 283 L CA 1.662 56.452 54.840 -0.083 0.000 0.752 283 L CB -0.515 41.474 42.059 -0.116 0.000 0.896 283 L HN 0.238 nan 8.230 nan 0.000 0.433 284 K N -0.265 120.078 120.400 -0.094 0.000 2.283 284 K HA -0.011 4.309 4.320 0.000 0.000 0.202 284 K C 1.805 178.337 176.600 -0.113 0.000 1.048 284 K CA 0.747 56.972 56.287 -0.103 0.000 0.948 284 K CB -0.364 32.050 32.500 -0.143 0.000 0.742 284 K HN 0.387 nan 8.250 nan 0.000 0.458 285 L N 0.437 121.583 121.223 -0.129 0.000 2.209 285 L HA 0.113 4.453 4.340 0.000 0.000 0.207 285 L C 0.887 177.705 176.870 -0.085 0.000 1.094 285 L CA 0.255 55.026 54.840 -0.115 0.000 0.790 285 L CB -0.077 41.901 42.059 -0.135 0.000 0.932 285 L HN 0.100 nan 8.230 nan 0.000 0.447 286 V N -3.112 116.761 119.914 -0.070 0.000 2.513 286 V HA 0.693 4.813 4.120 0.000 0.000 0.299 286 V C 0.387 176.456 176.094 -0.042 0.000 1.035 286 V CA -0.949 61.321 62.300 -0.050 0.000 0.889 286 V CB 0.878 32.681 31.823 -0.033 0.000 0.988 286 V HN 0.164 nan 8.190 nan 0.000 0.440 287 S N 2.168 117.846 115.700 -0.036 0.000 2.516 287 S HA 0.582 5.052 4.470 0.000 0.000 0.282 287 S C 0.346 174.928 174.600 -0.031 0.000 1.286 287 S CA 0.717 58.898 58.200 -0.032 0.000 1.066 287 S CB 0.216 63.398 63.200 -0.031 0.000 0.884 287 S HN 1.619 nan 8.310 nan 0.000 0.491 288 T N 1.575 116.111 114.554 -0.030 0.000 3.066 288 T HA 0.194 4.544 4.350 0.000 0.000 0.358 288 T C -0.908 173.779 174.700 -0.023 0.000 1.838 288 T CA -0.680 61.402 62.100 -0.030 0.000 1.057 288 T CB 0.021 68.870 68.868 -0.031 0.000 1.814 288 T HN 0.490 nan 8.240 nan 0.000 0.515 289 N N 1.063 119.751 118.700 -0.020 0.000 2.235 289 N HA 0.529 5.269 4.740 0.000 0.000 0.209 289 N C -0.032 175.476 175.510 -0.003 0.000 1.122 289 N CA 0.420 53.466 53.050 -0.007 0.000 0.845 289 N CB 1.174 39.658 38.487 -0.006 0.000 1.004 289 N HN 0.843 nan 8.380 nan 0.000 0.499 290 A N 0.001 122.812 122.820 -0.015 0.000 2.610 290 A HA 0.720 5.040 4.320 0.000 0.000 0.291 290 A C -1.460 176.109 177.584 -0.026 0.000 1.086 290 A CA -0.529 51.500 52.037 -0.014 0.000 0.677 290 A CB 1.222 20.205 19.000 -0.028 0.000 1.278 290 A HN 0.053 nan 8.150 nan 0.000 0.414 291 I N 1.237 121.800 120.570 -0.012 0.000 2.439 291 I HA 0.332 4.502 4.170 0.000 0.000 0.285 291 I C -0.393 175.718 176.117 -0.010 0.000 1.021 291 I CA -0.242 61.047 61.300 -0.018 0.000 1.091 291 I CB 2.371 40.381 38.000 0.016 0.000 1.242 291 I HN 0.606 nan 8.210 nan 0.000 0.439 292 T N 5.800 120.323 114.554 -0.052 0.000 2.743 292 T HA 0.288 4.638 4.350 0.000 0.000 0.293 292 T C 0.036 174.690 174.700 -0.076 0.000 0.945 292 T CA -0.339 61.729 62.100 -0.054 0.000 1.030 292 T CB 1.041 69.868 68.868 -0.068 0.000 0.912 292 T HN 0.141 nan 8.240 nan 0.000 0.483 293 V N 4.127 124.049 119.914 0.014 0.000 2.455 293 V HA 0.263 4.383 4.120 0.000 0.000 0.273 293 V C 0.728 176.807 176.094 -0.027 0.000 1.045 293 V CA -0.474 61.829 62.300 0.005 0.000 0.976 293 V CB 1.288 33.214 31.823 0.173 0.000 0.993 293 V HN 0.929 nan 8.190 nan 0.000 0.475 294 S N 3.461 119.105 115.700 -0.093 0.000 2.489 294 S HA 0.160 4.630 4.470 0.000 0.000 0.277 294 S C 1.360 175.944 174.600 -0.026 0.000 1.230 294 S CA 0.002 58.145 58.200 -0.094 0.000 1.053 294 S CB 1.086 64.213 63.200 -0.121 0.000 0.955 294 S HN 1.009 nan 8.310 nan 0.000 0.488 295 T N 2.882 117.422 114.554 -0.024 0.000 3.113 295 T HA 0.154 4.504 4.350 0.000 0.000 0.256 295 T C 0.186 175.025 174.700 0.232 0.000 1.131 295 T CA 0.353 62.498 62.100 0.076 0.000 1.074 295 T CB -0.328 68.584 68.868 0.074 0.000 0.944 295 T HN 0.557 nan 8.240 nan 0.000 0.516 296 Y N 2.426 122.695 120.300 -0.051 0.000 2.334 296 Y HA 0.670 5.220 4.550 0.000 0.000 0.328 296 Y C 0.997 176.856 175.900 -0.068 0.000 1.130 296 Y CA -2.111 55.955 58.100 -0.056 0.000 1.163 296 Y CB 1.725 40.146 38.460 -0.066 0.000 1.207 296 Y HN 0.403 nan 8.280 nan 0.000 0.471 297 S N 1.171 116.909 115.700 0.062 0.000 3.629 297 S HA 0.264 4.734 4.470 0.000 0.000 0.319 297 S C 0.673 175.258 174.600 -0.025 0.000 1.149 297 S CA -0.532 57.670 58.200 0.004 0.000 1.099 297 S CB 0.427 63.611 63.200 -0.027 0.000 1.433 297 S HN 0.383 nan 8.310 nan 0.000 0.736 298 L N 2.640 123.839 121.223 -0.040 0.000 2.013 298 L HA -0.065 4.275 4.340 0.000 0.000 0.212 298 L C 2.611 179.450 176.870 -0.052 0.000 1.073 298 L CA 2.759 57.579 54.840 -0.034 0.000 0.753 298 L CB -1.092 40.949 42.059 -0.030 0.000 0.890 298 L HN 0.884 nan 8.230 nan 0.000 0.432 299 K N -1.195 119.152 120.400 -0.088 0.000 2.097 299 K HA -0.212 4.108 4.320 0.000 0.000 0.206 299 K C 1.787 178.316 176.600 -0.118 0.000 1.049 299 K CA 1.831 58.058 56.287 -0.099 0.000 0.933 299 K CB -0.535 31.897 32.500 -0.114 0.000 0.717 299 K HN 0.320 nan 8.250 nan 0.000 0.442 300 E N 1.067 121.181 120.200 -0.144 0.000 2.106 300 E HA -0.051 4.299 4.350 0.000 0.000 0.192 300 E C 2.186 178.813 176.600 0.044 0.000 0.984 300 E CA 1.320 57.633 56.400 -0.146 0.000 0.806 300 E CB -0.463 28.995 29.700 -0.404 0.000 0.750 300 E HN 0.580 nan 8.360 nan 0.000 0.458 301 G N 0.409 109.226 108.800 0.029 0.000 2.422 301 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 301 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 301 G C 1.716 176.640 174.900 0.039 0.000 1.146 301 G CA 0.881 46.017 45.100 0.060 0.000 0.769 301 G HN 0.173 nan 8.290 nan 0.000 0.547 302 V N 0.834 120.743 119.914 -0.009 0.000 2.261 302 V HA -0.164 3.956 4.120 0.000 0.000 0.246 302 V C 2.686 178.746 176.094 -0.056 0.000 1.047 302 V CA 1.756 64.037 62.300 -0.032 0.000 1.015 302 V CB -0.555 31.239 31.823 -0.047 0.000 0.642 302 V HN 0.387 nan 8.190 nan 0.000 0.446 303 L N -0.484 120.676 121.223 -0.105 0.000 1.990 303 L HA -0.220 4.120 4.340 0.000 0.000 0.213 303 L C 2.271 178.991 176.870 -0.250 0.000 1.072 303 L CA 2.253 56.962 54.840 -0.218 0.000 0.755 303 L CB -0.816 41.035 42.059 -0.346 0.000 0.889 303 L HN 0.373 nan 8.230 nan 0.000 0.432 304 Y N -0.229 120.030 120.300 -0.069 0.000 2.373 304 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 304 Y C 1.635 177.515 175.900 -0.034 0.000 1.129 304 Y CA 0.700 58.773 58.100 -0.044 0.000 1.226 304 Y CB -0.867 37.573 38.460 -0.034 0.000 1.000 304 Y HN 0.141 nan 8.280 nan 0.000 0.549 308 D N 1.698 122.112 120.400 0.023 0.000 2.310 308 D HA 0.037 4.677 4.640 0.000 0.000 0.212 308 D C 1.499 177.802 176.300 0.004 0.000 0.965 308 D CA 1.802 55.819 54.000 0.027 0.000 0.879 308 D CB 0.058 40.879 40.800 0.036 0.000 0.921 308 D HN 0.485 nan 8.370 nan 0.000 0.510 309 G N -0.009 108.784 108.800 -0.012 0.000 2.248 309 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 309 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 309 G C -0.098 174.790 174.900 -0.020 0.000 1.085 309 G CA 0.147 45.233 45.100 -0.023 0.000 0.845 309 G HN 0.265 nan 8.290 nan 0.000 0.494 310 V N -0.241 119.661 119.914 -0.019 0.000 2.680 310 V HA 0.681 4.801 4.120 0.000 0.000 0.309 310 V C 0.676 176.756 176.094 -0.023 0.000 1.052 310 V CA -0.602 61.688 62.300 -0.016 0.000 0.908 310 V CB 1.852 33.672 31.823 -0.005 0.000 1.001 310 V HN 0.567 nan 8.190 nan 0.000 0.431 311 K N 2.843 123.229 120.400 -0.024 0.000 2.412 311 K HA 0.194 4.514 4.320 0.000 0.000 0.281 311 K C 0.706 177.291 176.600 -0.024 0.000 1.027 311 K CA 0.199 56.470 56.287 -0.027 0.000 0.989 311 K CB 1.020 33.505 32.500 -0.024 0.000 0.935 311 K HN 0.537 nan 8.250 nan 0.000 0.475 312 V N 4.263 124.160 119.914 -0.028 0.000 2.302 312 V HA 0.103 4.223 4.120 0.000 0.000 0.243 312 V C 1.803 177.882 176.094 -0.025 0.000 1.036 312 V CA 1.807 64.091 62.300 -0.026 0.000 1.020 312 V CB -0.956 30.848 31.823 -0.031 0.000 0.657 312 V HN 1.056 nan 8.190 nan 0.000 0.453 313 G N -0.915 107.870 108.800 -0.025 0.000 2.614 313 G HA2 0.477 4.437 3.960 0.000 0.000 0.239 313 G HA3 0.477 4.437 3.960 0.000 0.000 0.239 313 G C -0.063 174.822 174.900 -0.024 0.000 1.240 313 G CA 0.974 46.059 45.100 -0.024 0.000 0.842 313 G HN 1.159 nan 8.290 nan 0.000 0.584 314 S N 0.000 115.685 115.700 -0.025 0.000 2.498 314 S HA 0.000 4.470 4.470 0.000 0.000 0.327 314 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 314 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517