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 1lei_1_B DATA FIRST_RESID 39 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHcED GVcTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 39 G C 0.000 175.028 174.900 0.214 0.000 0.946 39 G CA 0.000 45.180 45.100 0.133 0.000 0.502 40 P HA 0.468 nan 4.420 nan 0.000 0.297 40 P C -1.625 175.772 177.300 0.161 0.000 1.342 40 P CA -0.182 62.982 63.100 0.106 0.000 0.801 40 P CB 0.520 32.256 31.700 0.061 0.000 0.920 41 Y N 2.204 122.503 120.300 -0.001 0.000 2.638 41 Y HA 0.704 5.251 4.550 -0.005 0.000 0.339 41 Y C -1.287 174.598 175.900 -0.024 0.000 1.084 41 Y CA -1.935 56.158 58.100 -0.012 0.000 1.068 41 Y CB 0.531 38.987 38.460 -0.008 0.000 1.294 41 Y HN 0.189 nan 8.280 nan 0.000 0.480 42 L N 1.961 123.219 121.223 0.058 0.000 2.387 42 L HA 0.659 4.996 4.340 -0.005 0.000 0.266 42 L C -0.693 176.210 176.870 0.054 0.000 1.059 42 L CA -0.357 54.459 54.840 -0.041 0.000 0.801 42 L CB 1.690 43.735 42.059 -0.024 0.000 1.223 42 L HN 0.926 nan 8.230 nan 0.000 0.456 43 Q N 2.113 121.899 119.800 -0.024 0.000 2.479 43 Q HA 0.402 4.740 4.340 -0.005 0.000 0.276 43 Q C -1.893 174.089 176.000 -0.031 0.000 0.989 43 Q CA -0.638 55.185 55.803 0.032 0.000 0.864 43 Q CB 1.987 30.756 28.738 0.053 0.000 1.444 43 Q HN 0.758 nan 8.270 nan 0.000 0.388 44 I N 4.426 125.002 120.570 0.010 0.000 2.392 44 I HA 0.242 4.409 4.170 -0.005 0.000 0.295 44 I C -0.280 175.837 176.117 -0.000 0.000 0.985 44 I CA -0.424 60.864 61.300 -0.019 0.000 1.221 44 I CB 0.864 38.916 38.000 0.087 0.000 1.366 44 I HN 0.857 nan 8.210 nan 0.000 0.467 45 L N 5.810 127.023 121.223 -0.017 0.000 2.556 45 L HA 0.357 4.694 4.340 -0.005 0.000 0.226 45 L C 0.407 177.287 176.870 0.018 0.000 1.089 45 L CA 0.216 55.057 54.840 0.002 0.000 0.864 45 L CB 0.077 42.132 42.059 -0.006 0.000 1.067 45 L HN 0.629 nan 8.230 nan 0.000 0.477 46 E N 0.910 121.131 120.200 0.035 0.000 2.829 46 E HA 0.112 4.459 4.350 -0.005 0.000 0.350 46 E C -0.591 176.049 176.600 0.067 0.000 1.119 46 E CA -0.368 56.056 56.400 0.039 0.000 0.764 46 E CB 0.691 30.406 29.700 0.025 0.000 1.576 46 E HN 0.027 nan 8.360 nan 0.000 0.379 47 Q N 2.142 121.982 119.800 0.067 0.000 2.352 47 Q HA 0.004 4.341 4.340 -0.005 0.000 0.326 47 Q C -2.181 173.853 176.000 0.057 0.000 1.135 47 Q CA -0.447 55.403 55.803 0.078 0.000 1.000 47 Q CB 0.055 28.824 28.738 0.052 0.000 1.237 47 Q HN 0.411 nan 8.270 nan 0.000 0.409 48 P HA 0.038 nan 4.420 nan 0.000 0.271 48 P C -0.490 176.815 177.300 0.007 0.000 1.220 48 P CA -0.010 63.093 63.100 0.005 0.000 0.768 48 P CB 0.420 32.093 31.700 -0.045 0.000 0.848 49 K N 3.363 123.766 120.400 0.004 0.000 2.430 49 K HA -0.080 4.237 4.320 -0.005 0.000 0.280 49 K C 1.026 177.666 176.600 0.067 0.000 1.063 49 K CA 0.451 56.756 56.287 0.030 0.000 1.071 49 K CB 0.193 32.708 32.500 0.026 0.000 0.899 49 K HN 0.437 nan 8.250 nan 0.000 0.473 50 Q N 2.884 122.745 119.800 0.102 0.000 2.226 50 Q HA -0.132 4.205 4.340 -0.005 0.000 0.204 50 Q C -0.008 176.155 176.000 0.271 0.000 0.975 50 Q CA 1.355 57.276 55.803 0.196 0.000 0.866 50 Q CB 0.202 29.090 28.738 0.250 0.000 0.915 50 Q HN 0.465 nan 8.270 nan 0.000 0.440 51 R N -2.220 118.385 120.500 0.174 0.000 2.771 51 R HA 0.480 4.817 4.340 -0.005 0.000 0.274 51 R C -0.103 176.277 176.300 0.133 0.000 0.987 51 R CA -0.035 56.157 56.100 0.153 0.000 0.908 51 R CB 1.933 32.280 30.300 0.077 0.000 1.213 51 R HN 0.112 nan 8.270 nan 0.000 0.468 52 G N 0.729 109.606 108.800 0.129 0.000 2.138 52 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.193 52 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.193 52 G C -0.828 174.203 174.900 0.219 0.000 0.998 52 G CA -0.318 44.859 45.100 0.128 0.000 0.668 52 G HN 0.381 nan 8.290 nan 0.000 0.516 53 F N 0.832 120.806 119.950 0.041 0.000 2.547 53 F HA 0.781 5.306 4.527 -0.005 0.000 0.316 53 F C -0.024 175.787 175.800 0.019 0.000 1.121 53 F CA -1.508 56.532 58.000 0.067 0.000 0.911 53 F CB 1.615 40.694 39.000 0.133 0.000 1.179 53 F HN 0.112 nan 8.300 nan 0.000 0.443 54 R N 5.020 125.174 120.500 -0.577 0.000 2.346 54 R HA 0.460 4.797 4.340 -0.005 0.000 0.311 54 R C -1.437 174.664 176.300 -0.331 0.000 0.983 54 R CA -0.645 55.204 56.100 -0.418 0.000 0.880 54 R CB 0.589 30.701 30.300 -0.314 0.000 1.100 54 R HN 0.432 nan 8.270 nan 0.000 0.453 55 F N 3.823 123.678 119.950 -0.159 0.000 2.494 55 F HA 0.244 4.768 4.527 -0.004 0.000 0.369 55 F C 0.694 176.435 175.800 -0.099 0.000 1.098 55 F CA -0.595 57.346 58.000 -0.098 0.000 1.154 55 F CB 0.175 39.157 39.000 -0.031 0.000 1.103 55 F HN 0.294 nan 8.300 nan 0.000 0.549 56 R N 2.806 123.340 120.500 0.056 0.000 2.389 56 R HA 0.233 4.570 4.340 -0.005 0.000 0.295 56 R C -0.655 175.706 176.300 0.103 0.000 1.075 56 R CA -0.365 55.755 56.100 0.033 0.000 1.005 56 R CB -0.032 30.266 30.300 -0.003 0.000 0.987 56 R HN 0.450 nan 8.270 nan 0.000 0.452 57 Y N 0.763 121.047 120.300 -0.027 0.000 2.281 57 Y HA -0.048 4.499 4.550 -0.004 0.000 0.337 57 Y C 1.791 177.708 175.900 0.028 0.000 1.304 57 Y CA -0.532 57.575 58.100 0.012 0.000 1.465 57 Y CB 0.559 38.998 38.460 -0.035 0.000 1.350 57 Y HN 0.237 nan 8.280 nan 0.000 0.575 58 V N 0.364 120.404 119.914 0.209 0.000 2.237 58 V HA -0.386 3.732 4.120 -0.005 0.000 0.245 58 V C 2.290 178.462 176.094 0.131 0.000 1.046 58 V CA 2.068 64.450 62.300 0.137 0.000 1.007 58 V CB -1.126 30.763 31.823 0.111 0.000 0.638 58 V HN 1.147 nan 8.190 nan 0.000 0.445 59 C N 0.126 119.504 119.300 0.129 0.000 2.403 59 C HA -0.177 4.280 4.460 -0.005 0.000 0.279 59 C C 2.454 177.494 174.990 0.084 0.000 1.269 59 C CA 0.669 59.736 59.018 0.081 0.000 1.774 59 C CB -1.399 26.367 27.740 0.043 0.000 1.993 59 C HN 0.581 nan 8.230 nan 0.000 0.496 60 E N 1.932 122.196 120.200 0.107 0.000 2.114 60 E HA 0.155 4.502 4.350 -0.005 0.000 0.199 60 E C 1.506 178.252 176.600 0.243 0.000 1.008 60 E CA 1.871 58.343 56.400 0.120 0.000 0.810 60 E CB -0.926 28.804 29.700 0.051 0.000 0.739 60 E HN 1.087 nan 8.360 nan 0.000 0.456 61 G N 0.686 109.603 108.800 0.195 0.000 2.541 61 G HA2 -0.081 3.877 3.960 -0.005 0.000 0.686 61 G HA3 -0.081 3.877 3.960 -0.005 0.000 0.686 61 G C -2.783 172.198 174.900 0.136 0.000 1.286 61 G CA -0.581 44.603 45.100 0.140 0.000 0.894 61 G HN 0.010 nan 8.290 nan 0.000 0.575 62 P HA 0.468 nan 4.420 nan 0.000 0.277 62 P C 0.334 177.589 177.300 -0.075 0.000 1.271 62 P CA 0.865 63.977 63.100 0.020 0.000 0.795 62 P CB 0.596 32.300 31.700 0.007 0.000 1.101 63 S N -0.430 115.254 115.700 -0.026 0.000 3.552 63 S HA -0.222 4.245 4.470 -0.005 0.000 0.351 63 S C 0.345 174.848 174.600 -0.161 0.000 0.819 63 S CA 0.690 58.861 58.200 -0.048 0.000 1.345 63 S CB -2.078 61.088 63.200 -0.058 0.000 1.425 63 S HN 0.670 nan 8.310 nan 0.000 0.546 64 H N 1.612 120.713 119.070 0.051 0.000 3.436 64 H HA 0.388 4.941 4.556 -0.005 0.000 0.244 64 H C 1.385 176.747 175.328 0.057 0.000 1.009 64 H CA 0.900 56.966 56.048 0.030 0.000 1.129 64 H CB 1.360 31.117 29.762 -0.007 0.000 1.473 64 H HN 0.964 nan 8.280 nan 0.000 0.510 65 G N -0.741 108.205 108.800 0.245 0.000 2.593 65 G HA2 0.376 4.334 3.960 -0.005 0.000 0.103 65 G HA3 0.376 4.334 3.960 -0.005 0.000 0.103 65 G C -1.020 174.106 174.900 0.377 0.000 1.103 65 G CA 0.119 45.405 45.100 0.309 0.000 1.109 65 G HN 0.471 nan 8.290 nan 0.000 0.516 66 G N -0.946 108.219 108.800 0.609 0.000 1.950 66 G HA2 0.530 4.487 3.960 -0.005 0.000 0.231 66 G HA3 0.530 4.487 3.960 -0.005 0.000 0.231 66 G C -0.613 174.133 174.900 -0.255 0.000 1.685 66 G CA 0.045 45.288 45.100 0.238 0.000 0.922 66 G HN 1.793 nan 8.290 nan 0.000 0.717 67 L N 3.370 123.981 121.223 -1.020 0.000 2.999 67 L HA 0.103 4.440 4.340 -0.005 0.000 0.304 67 L C -1.749 174.892 176.870 -0.382 0.000 1.104 67 L CA 0.048 54.258 54.840 -1.050 0.000 0.911 67 L CB -0.179 41.505 42.059 -0.625 0.000 1.341 67 L HN 0.356 nan 8.230 nan 0.000 0.487 68 P HA 0.326 nan 4.420 nan 0.000 0.279 68 P C -0.416 176.863 177.300 -0.034 0.000 1.252 68 P CA -0.434 62.630 63.100 -0.061 0.000 0.811 68 P CB 0.819 32.518 31.700 -0.001 0.000 1.035 69 G N 0.543 109.337 108.800 -0.011 0.000 2.403 69 G HA2 0.326 4.283 3.960 -0.005 0.000 0.259 69 G HA3 0.326 4.283 3.960 -0.005 0.000 0.259 69 G C 1.176 176.058 174.900 -0.030 0.000 1.244 69 G CA 0.124 45.211 45.100 -0.022 0.000 0.849 69 G HN 0.518 nan 8.290 nan 0.000 0.532 70 A N 2.258 125.070 122.820 -0.013 0.000 1.915 70 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 70 A C 2.225 179.798 177.584 -0.019 0.000 1.198 70 A CA 2.226 54.260 52.037 -0.005 0.000 0.647 70 A CB -0.617 18.386 19.000 0.006 0.000 0.825 70 A HN 1.532 nan 8.150 nan 0.000 0.456 71 S N -0.868 114.808 115.700 -0.041 0.000 3.965 71 S HA 0.428 4.896 4.470 -0.005 0.000 0.195 71 S C 0.197 174.754 174.600 -0.071 0.000 1.449 71 S CA 0.310 58.480 58.200 -0.050 0.000 0.965 71 S CB 0.278 63.445 63.200 -0.055 0.000 1.459 71 S HN 0.308 nan 8.310 nan 0.000 0.476 72 S N 1.594 117.263 115.700 -0.051 0.000 2.481 72 S HA 0.180 4.648 4.470 -0.005 0.000 0.243 72 S C 1.347 175.932 174.600 -0.026 0.000 1.152 72 S CA -0.574 57.596 58.200 -0.050 0.000 1.168 72 S CB -0.262 62.919 63.200 -0.032 0.000 0.835 72 S HN 0.621 nan 8.310 nan 0.000 0.474 73 E N 1.416 121.599 120.200 -0.027 0.000 2.233 73 E HA -0.174 4.174 4.350 -0.005 0.000 0.210 73 E C 0.822 177.416 176.600 -0.009 0.000 1.046 73 E CA 1.433 57.824 56.400 -0.016 0.000 0.844 73 E CB 0.105 29.794 29.700 -0.018 0.000 0.741 73 E HN 0.536 nan 8.360 nan 0.000 0.465 74 K N -0.601 119.792 120.400 -0.012 0.000 1.850 74 K HA 0.178 4.495 4.320 -0.005 0.000 0.251 74 K C 0.497 177.096 176.600 -0.001 0.000 0.971 74 K CA -0.464 55.821 56.287 -0.003 0.000 0.853 74 K CB -0.100 32.397 32.500 -0.004 0.000 1.870 74 K HN -0.018 nan 8.250 nan 0.000 0.704 75 N N 1.950 120.652 118.700 0.004 0.000 2.542 75 N HA -0.053 4.685 4.740 -0.005 0.000 0.234 75 N C 0.174 175.687 175.510 0.005 0.000 1.257 75 N CA 0.144 53.200 53.050 0.011 0.000 0.883 75 N CB -0.261 38.235 38.487 0.015 0.000 1.197 75 N HN 0.406 nan 8.380 nan 0.000 0.488 76 K N 0.387 120.781 120.400 -0.011 0.000 2.504 76 K HA 0.083 4.400 4.320 -0.005 0.000 0.199 76 K C -0.242 176.334 176.600 -0.041 0.000 1.028 76 K CA -0.483 55.788 56.287 -0.027 0.000 1.164 76 K CB -0.129 32.342 32.500 -0.049 0.000 0.877 76 K HN -0.093 nan 8.250 nan 0.000 0.508 77 K N 1.761 122.157 120.400 -0.008 0.000 4.489 77 K HA -0.218 4.099 4.320 -0.005 0.000 0.276 77 K C -0.089 176.488 176.600 -0.039 0.000 0.763 77 K CA 0.182 56.480 56.287 0.019 0.000 0.735 77 K CB -1.075 31.466 32.500 0.069 0.000 1.902 77 K HN 0.339 nan 8.250 nan 0.000 0.411 78 S N 0.544 116.164 115.700 -0.133 0.000 2.618 78 S HA 0.449 4.917 4.470 -0.005 0.000 0.254 78 S C -0.505 173.952 174.600 -0.238 0.000 1.284 78 S CA 0.045 58.029 58.200 -0.361 0.000 0.975 78 S CB 0.260 63.322 63.200 -0.230 0.000 1.022 78 S HN 0.432 nan 8.310 nan 0.000 0.571 79 Y N -3.578 116.728 120.300 0.010 0.000 2.673 79 Y HA 0.448 4.995 4.550 -0.004 0.000 0.357 79 Y C -3.489 172.437 175.900 0.044 0.000 1.211 79 Y CA -2.343 55.770 58.100 0.022 0.000 1.307 79 Y CB -0.479 37.994 38.460 0.023 0.000 1.384 79 Y HN 0.358 nan 8.280 nan 0.000 0.499 80 P HA 0.290 nan 4.420 nan 0.000 0.272 80 P C -1.295 176.206 177.300 0.335 0.000 1.223 80 P CA 0.035 63.293 63.100 0.263 0.000 0.784 80 P CB 0.674 32.512 31.700 0.230 0.000 0.923 81 Q N 0.110 120.024 119.800 0.189 0.000 2.280 81 Q HA 0.582 4.920 4.340 -0.005 0.000 0.259 81 Q C -1.707 174.258 176.000 -0.059 0.000 0.964 81 Q CA -0.906 54.964 55.803 0.112 0.000 0.844 81 Q CB 0.955 29.779 28.738 0.143 0.000 1.334 81 Q HN 0.030 nan 8.270 nan 0.000 0.423 82 V N 1.922 121.746 119.914 -0.149 0.000 2.834 82 V HA 0.692 4.809 4.120 -0.005 0.000 0.313 82 V C -0.399 175.588 176.094 -0.177 0.000 1.060 82 V CA -0.691 61.450 62.300 -0.264 0.000 0.989 82 V CB 1.758 33.297 31.823 -0.473 0.000 1.041 82 V HN 0.844 nan 8.190 nan 0.000 0.459 83 K N 2.226 122.526 120.400 -0.167 0.000 2.535 83 K HA 0.582 4.899 4.320 -0.005 0.000 0.251 83 K C -1.719 174.768 176.600 -0.188 0.000 0.942 83 K CA -0.662 55.526 56.287 -0.165 0.000 0.798 83 K CB 1.926 34.349 32.500 -0.129 0.000 1.267 83 K HN 0.643 nan 8.250 nan 0.000 0.434 84 I N 4.700 125.143 120.570 -0.211 0.000 2.325 84 I HA 0.089 4.256 4.170 -0.005 0.000 0.291 84 I C 1.208 177.178 176.117 -0.245 0.000 1.019 84 I CA -0.920 60.243 61.300 -0.229 0.000 1.302 84 I CB 1.041 38.920 38.000 -0.201 0.000 1.401 84 I HN 0.786 nan 8.210 nan 0.000 0.485 85 C N 3.946 123.030 119.300 -0.360 0.000 2.473 85 C HA -0.125 4.333 4.460 -0.005 0.000 0.279 85 C C 1.453 176.349 174.990 -0.156 0.000 1.250 85 C CA 0.498 59.318 59.018 -0.330 0.000 1.713 85 C CB -1.195 26.149 27.740 -0.661 0.000 2.066 85 C HN 0.754 nan 8.230 nan 0.000 0.474 86 N N 0.904 119.521 118.700 -0.139 0.000 2.971 86 N HA 0.061 4.799 4.740 -0.005 0.000 0.294 86 N C -0.227 175.322 175.510 0.064 0.000 1.210 86 N CA -0.014 53.029 53.050 -0.012 0.000 1.157 86 N CB -1.019 37.471 38.487 0.005 0.000 1.450 86 N HN 0.586 nan 8.380 nan 0.000 0.527 87 Y N 1.484 121.744 120.300 -0.066 0.000 2.678 87 Y HA -0.169 4.378 4.550 -0.005 0.000 0.415 87 Y C 0.549 176.433 175.900 -0.025 0.000 1.415 87 Y CA -0.518 57.553 58.100 -0.049 0.000 1.916 87 Y CB 0.026 38.461 38.460 -0.041 0.000 1.322 87 Y HN 0.225 nan 8.280 nan 0.000 0.437 88 V N 5.182 125.237 119.914 0.234 0.000 2.224 88 V HA 0.424 4.541 4.120 -0.005 0.000 0.289 88 V C 1.238 177.471 176.094 0.231 0.000 1.518 88 V CA -0.157 62.262 62.300 0.199 0.000 1.533 88 V CB -0.495 31.394 31.823 0.110 0.000 1.460 88 V HN 1.059 nan 8.190 nan 0.000 0.515 89 G N 4.507 113.563 108.800 0.427 0.000 2.669 89 G HA2 -0.302 3.656 3.960 -0.005 0.000 0.365 89 G HA3 -0.302 3.656 3.960 -0.005 0.000 0.365 89 G C -1.779 173.229 174.900 0.180 0.000 1.119 89 G CA 0.727 46.049 45.100 0.370 0.000 0.908 89 G HN 0.682 nan 8.290 nan 0.000 0.615 90 P HA 0.542 nan 4.420 nan 0.000 0.271 90 P C -0.305 177.076 177.300 0.136 0.000 1.220 90 P CA 0.960 64.168 63.100 0.180 0.000 0.768 90 P CB 1.381 33.272 31.700 0.318 0.000 0.848 91 A N 2.969 125.722 122.820 -0.111 0.000 2.556 91 A HA 0.747 5.064 4.320 -0.005 0.000 0.294 91 A C -1.220 176.016 177.584 -0.579 0.000 1.091 91 A CA -0.617 51.260 52.037 -0.266 0.000 0.704 91 A CB 1.655 20.546 19.000 -0.181 0.000 1.300 91 A HN 0.416 nan 8.150 nan 0.000 0.406 92 K N 1.266 121.340 120.400 -0.542 0.000 2.545 92 K HA 0.625 4.942 4.320 -0.005 0.000 0.252 92 K C -2.006 174.502 176.600 -0.153 0.000 0.948 92 K CA -0.338 55.678 56.287 -0.450 0.000 0.827 92 K CB 1.829 33.978 32.500 -0.584 0.000 1.128 92 K HN 0.483 nan 8.250 nan 0.000 0.429 93 V N 6.438 126.283 119.914 -0.114 0.000 2.487 93 V HA 0.477 4.594 4.120 -0.005 0.000 0.298 93 V C 0.113 176.249 176.094 0.070 0.000 1.028 93 V CA -0.777 61.499 62.300 -0.040 0.000 0.860 93 V CB 1.363 33.160 31.823 -0.044 0.000 0.991 93 V HN 0.768 nan 8.190 nan 0.000 0.427 94 I N 2.892 123.512 120.570 0.084 0.000 3.436 94 I HA 0.963 5.131 4.170 -0.005 0.000 0.296 94 I C -0.937 175.255 176.117 0.126 0.000 1.143 94 I CA -1.162 60.201 61.300 0.105 0.000 1.009 94 I CB 2.380 40.413 38.000 0.055 0.000 1.301 94 I HN 0.422 nan 8.210 nan 0.000 0.503 95 V N 2.211 122.153 119.914 0.048 0.000 2.851 95 V HA 0.363 4.480 4.120 -0.005 0.000 0.290 95 V C -1.640 174.399 176.094 -0.092 0.000 1.330 95 V CA -0.098 62.182 62.300 -0.033 0.000 0.944 95 V CB 2.006 33.767 31.823 -0.103 0.000 1.090 95 V HN 1.045 nan 8.190 nan 0.000 0.436 96 Q N 6.324 126.055 119.800 -0.114 0.000 2.394 96 Q HA 0.735 5.073 4.340 -0.005 0.000 0.273 96 Q C -1.352 174.564 176.000 -0.141 0.000 1.089 96 Q CA -1.034 54.714 55.803 -0.091 0.000 0.812 96 Q CB 2.834 31.560 28.738 -0.020 0.000 1.353 96 Q HN 0.719 nan 8.270 nan 0.000 0.438 97 L N 1.835 122.985 121.223 -0.122 0.000 2.439 97 L HA 0.543 4.880 4.340 -0.005 0.000 0.269 97 L C 0.247 177.062 176.870 -0.093 0.000 1.179 97 L CA -0.689 54.061 54.840 -0.150 0.000 0.828 97 L CB 0.739 42.720 42.059 -0.130 0.000 1.106 97 L HN 0.654 nan 8.230 nan 0.000 0.467 98 V N -1.797 118.038 119.914 -0.132 0.000 3.159 98 V HA 0.601 4.718 4.120 -0.005 0.000 0.308 98 V C 0.062 176.099 176.094 -0.095 0.000 1.190 98 V CA -0.785 61.474 62.300 -0.068 0.000 1.037 98 V CB 1.574 33.346 31.823 -0.085 0.000 1.060 98 V HN 0.853 nan 8.190 nan 0.000 0.437 99 T N -0.365 114.183 114.554 -0.009 0.000 2.748 99 T HA 0.208 4.556 4.350 -0.005 0.000 0.304 99 T C 0.494 175.141 174.700 -0.087 0.000 1.041 99 T CA 0.948 63.045 62.100 -0.006 0.000 1.033 99 T CB 0.412 69.318 68.868 0.064 0.000 0.995 99 T HN 1.085 nan 8.240 nan 0.000 0.536 100 N N -0.553 118.099 118.700 -0.080 0.000 2.184 100 N HA 0.238 4.975 4.740 -0.005 0.000 0.206 100 N C 0.832 176.314 175.510 -0.047 0.000 1.151 100 N CA 0.102 53.098 53.050 -0.090 0.000 0.878 100 N CB 0.081 38.495 38.487 -0.123 0.000 1.014 100 N HN 0.859 nan 8.380 nan 0.000 0.512 101 G N 0.282 109.063 108.800 -0.031 0.000 2.570 101 G HA2 0.029 3.986 3.960 -0.005 0.000 0.276 101 G HA3 0.029 3.986 3.960 -0.005 0.000 0.276 101 G C 0.785 175.659 174.900 -0.043 0.000 1.346 101 G CA -0.346 44.743 45.100 -0.019 0.000 1.034 101 G HN 0.265 nan 8.290 nan 0.000 0.512 102 K N -0.601 119.780 120.400 -0.032 0.000 2.057 102 K HA -0.068 4.249 4.320 -0.005 0.000 0.207 102 K C 0.354 176.905 176.600 -0.083 0.000 1.049 102 K CA 0.790 57.052 56.287 -0.041 0.000 0.931 102 K CB -0.117 32.371 32.500 -0.020 0.000 0.714 102 K HN 0.338 nan 8.250 nan 0.000 0.440 103 N N 2.223 120.857 118.700 -0.111 0.000 2.437 103 N HA 0.074 4.811 4.740 -0.005 0.000 0.243 103 N C -0.643 174.555 175.510 -0.519 0.000 1.041 103 N CA -0.100 52.790 53.050 -0.265 0.000 0.940 103 N CB 0.730 39.123 38.487 -0.157 0.000 1.133 103 N HN 0.122 nan 8.380 nan 0.000 0.506 104 I N 4.045 124.356 120.570 -0.430 0.000 2.587 104 I HA 0.005 4.172 4.170 -0.005 0.000 0.284 104 I C 0.740 176.562 176.117 -0.492 0.000 1.134 104 I CA 0.677 61.772 61.300 -0.342 0.000 1.410 104 I CB -0.323 37.571 38.000 -0.177 0.000 1.392 104 I HN 0.376 nan 8.210 nan 0.000 0.545 105 H N 5.540 124.607 119.070 -0.005 0.000 2.959 105 H HA 0.490 5.044 4.556 -0.004 0.000 0.296 105 H C -0.546 174.780 175.328 -0.003 0.000 1.421 105 H CA -0.889 55.160 56.048 0.001 0.000 1.206 105 H CB 1.268 31.028 29.762 -0.002 0.000 1.891 105 H HN 0.303 nan 8.280 nan 0.000 0.573 106 L N 1.855 123.171 121.223 0.154 0.000 2.278 106 L HA 0.142 4.479 4.340 -0.005 0.000 0.287 106 L C 0.355 177.247 176.870 0.037 0.000 1.072 106 L CA -0.202 54.679 54.840 0.067 0.000 0.819 106 L CB 0.021 42.102 42.059 0.037 0.000 1.176 106 L HN 0.422 nan 8.230 nan 0.000 0.435 107 H N 2.090 121.117 119.070 -0.072 0.000 2.607 107 H HA 0.229 4.783 4.556 -0.004 0.000 0.367 107 H C 0.749 175.991 175.328 -0.143 0.000 1.181 107 H CA 0.466 56.433 56.048 -0.135 0.000 1.402 107 H CB 1.697 31.345 29.762 -0.191 0.000 1.474 107 H HN 0.677 nan 8.280 nan 0.000 0.596 108 A N 3.039 125.454 122.820 -0.676 0.000 2.067 108 A HA -0.022 4.296 4.320 -0.005 0.000 0.217 108 A C 0.455 177.961 177.584 -0.129 0.000 1.156 108 A CA 0.418 52.233 52.037 -0.369 0.000 0.683 108 A CB -0.457 18.296 19.000 -0.412 0.000 0.808 108 A HN 0.695 nan 8.150 nan 0.000 0.455 109 H N 0.693 119.760 119.070 -0.005 0.000 2.671 109 H HA 0.448 5.001 4.556 -0.004 0.000 0.372 109 H C 0.361 175.657 175.328 -0.054 0.000 1.227 109 H CA 0.137 56.171 56.048 -0.024 0.000 1.426 109 H CB 0.730 30.445 29.762 -0.078 0.000 1.480 109 H HN 0.373 nan 8.280 nan 0.000 0.611 110 S N 0.660 116.389 115.700 0.049 0.000 2.546 110 S HA 0.414 4.881 4.470 -0.005 0.000 0.274 110 S C -0.588 173.991 174.600 -0.036 0.000 1.121 110 S CA -1.087 57.111 58.200 -0.004 0.000 0.887 110 S CB 1.353 64.556 63.200 0.006 0.000 1.094 110 S HN 0.418 nan 8.310 nan 0.000 0.474 111 L N 3.252 124.449 121.223 -0.043 0.000 2.433 111 L HA 0.183 4.520 4.340 -0.005 0.000 0.275 111 L C 1.448 178.314 176.870 -0.008 0.000 1.128 111 L CA -0.287 54.529 54.840 -0.041 0.000 0.875 111 L CB 0.919 42.947 42.059 -0.053 0.000 1.171 111 L HN 0.844 nan 8.230 nan 0.000 0.463 112 V N 1.248 121.168 119.914 0.009 0.000 2.581 112 V HA 0.278 4.395 4.120 -0.005 0.000 0.240 112 V C 1.475 177.582 176.094 0.021 0.000 1.054 112 V CA 0.697 63.011 62.300 0.023 0.000 1.076 112 V CB -1.067 30.780 31.823 0.040 0.000 0.748 112 V HN 0.746 nan 8.190 nan 0.000 0.474 113 G N 0.605 109.420 108.800 0.026 0.000 2.277 113 G HA2 0.159 4.116 3.960 -0.005 0.000 0.379 113 G HA3 0.159 4.116 3.960 -0.005 0.000 0.379 113 G C 0.447 175.323 174.900 -0.041 0.000 1.354 113 G CA 0.491 45.594 45.100 0.005 0.000 1.158 113 G HN 0.573 nan 8.290 nan 0.000 0.629 114 K N -1.155 119.180 120.400 -0.110 0.000 2.629 114 K HA -0.231 4.086 4.320 -0.005 0.000 0.119 114 K C 1.078 177.542 176.600 -0.226 0.000 1.305 114 K CA 1.630 57.739 56.287 -0.295 0.000 0.812 114 K CB -0.922 31.314 32.500 -0.439 0.000 0.486 114 K HN 0.740 nan 8.250 nan 0.000 1.055 115 H N -0.306 118.769 119.070 0.008 0.000 3.792 115 H HA 0.114 4.667 4.556 -0.005 0.000 0.216 115 H C 0.116 175.452 175.328 0.013 0.000 1.525 115 H CA 0.041 56.090 56.048 0.002 0.000 1.309 115 H CB -1.176 28.576 29.762 -0.018 0.000 1.540 115 H HN 0.173 nan 8.280 nan 0.000 0.711 116 c N 2.313 120.943 118.600 0.050 0.000 2.239 116 c HA 0.298 4.865 4.570 -0.005 0.000 0.325 116 c C 0.745 174.856 174.090 0.035 0.000 1.231 116 c CA -0.828 55.524 56.329 0.039 0.000 1.652 116 c CB -0.438 42.083 42.510 0.018 0.000 2.284 116 c HN 0.694 nan 8.230 nan 0.000 0.499 117 E N 1.851 122.071 120.200 0.033 0.000 2.222 117 E HA 0.344 4.692 4.350 -0.005 0.000 0.267 117 E C -0.271 176.351 176.600 0.037 0.000 0.884 117 E CA -0.548 55.875 56.400 0.037 0.000 0.764 117 E CB 0.900 30.629 29.700 0.049 0.000 1.169 117 E HN 0.568 nan 8.360 nan 0.000 0.413 118 D N 2.311 122.734 120.400 0.038 0.000 2.708 118 D HA -0.247 4.391 4.640 -0.005 0.000 0.236 118 D C 0.775 177.096 176.300 0.036 0.000 1.146 118 D CA 1.966 55.990 54.000 0.041 0.000 0.662 118 D CB -1.106 39.730 40.800 0.060 0.000 1.059 118 D HN 1.109 nan 8.370 nan 0.000 0.428 119 G N -2.096 106.716 108.800 0.021 0.000 2.284 119 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.230 119 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.230 119 G C 0.262 175.158 174.900 -0.006 0.000 1.021 119 G CA 0.629 45.736 45.100 0.010 0.000 0.619 119 G HN 1.158 nan 8.290 nan 0.000 0.510 120 V N 0.645 120.549 119.914 -0.015 0.000 2.823 120 V HA 0.774 4.892 4.120 -0.005 0.000 0.312 120 V C 0.078 176.142 176.094 -0.049 0.000 1.072 120 V CA -0.394 61.875 62.300 -0.052 0.000 0.937 120 V CB 1.833 33.598 31.823 -0.095 0.000 1.013 120 V HN 0.737 nan 8.190 nan 0.000 0.430 121 c N 3.989 122.580 118.600 -0.015 0.000 2.370 121 c HA 0.854 5.421 4.570 -0.005 0.000 0.354 121 c C 0.399 174.533 174.090 0.074 0.000 1.218 121 c CA 0.093 56.460 56.329 0.063 0.000 2.154 121 c CB 1.086 43.687 42.510 0.151 0.000 2.391 121 c HN 1.058 nan 8.230 nan 0.000 0.540 122 T N 3.222 117.834 114.554 0.097 0.000 2.886 122 T HA 0.666 5.013 4.350 -0.005 0.000 0.292 122 T C -0.495 174.240 174.700 0.059 0.000 1.012 122 T CA -0.402 61.729 62.100 0.052 0.000 0.982 122 T CB 1.458 70.306 68.868 -0.034 0.000 1.018 122 T HN 0.813 nan 8.240 nan 0.000 0.451 123 V N -0.042 119.866 119.914 -0.011 0.000 3.156 123 V HA 0.947 5.064 4.120 -0.005 0.000 0.310 123 V C -0.659 175.319 176.094 -0.194 0.000 1.234 123 V CA -1.031 61.189 62.300 -0.134 0.000 1.065 123 V CB 1.863 33.566 31.823 -0.200 0.000 1.088 123 V HN 0.840 nan 8.190 nan 0.000 0.451 124 T N 0.117 114.530 114.554 -0.236 0.000 2.907 124 T HA 0.823 5.170 4.350 -0.005 0.000 0.292 124 T C 0.193 174.752 174.700 -0.235 0.000 1.043 124 T CA 0.135 62.089 62.100 -0.243 0.000 1.003 124 T CB 1.799 70.549 68.868 -0.197 0.000 1.084 124 T HN 1.423 nan 8.240 nan 0.000 0.483 125 A N 0.487 123.163 122.820 -0.240 0.000 2.635 125 A HA 0.603 4.920 4.320 -0.005 0.000 0.279 125 A C 1.883 179.354 177.584 -0.190 0.000 1.122 125 A CA 0.335 52.234 52.037 -0.230 0.000 0.965 125 A CB -0.325 18.522 19.000 -0.256 0.000 1.221 125 A HN 0.908 nan 8.150 nan 0.000 0.566 126 G N 1.344 110.076 108.800 -0.114 0.000 2.442 126 G HA2 0.003 3.960 3.960 -0.005 0.000 0.219 126 G HA3 0.003 3.960 3.960 -0.005 0.000 0.219 126 G C -0.799 174.101 174.900 0.001 0.000 1.141 126 G CA 0.666 45.755 45.100 -0.019 0.000 0.763 126 G HN 0.452 nan 8.290 nan 0.000 0.554 127 P HA -0.059 nan 4.420 nan 0.000 0.277 127 P C 1.043 178.377 177.300 0.055 0.000 1.309 127 P CA 0.233 63.330 63.100 -0.005 0.000 0.908 127 P CB 0.386 32.057 31.700 -0.049 0.000 1.178 128 K N -0.092 120.346 120.400 0.064 0.000 2.360 128 K HA -0.089 4.228 4.320 -0.005 0.000 0.201 128 K C 0.655 177.372 176.600 0.195 0.000 1.046 128 K CA 1.472 57.840 56.287 0.134 0.000 0.940 128 K CB -0.990 31.550 32.500 0.066 0.000 0.748 128 K HN 0.623 nan 8.250 nan 0.000 0.465 129 D N -1.548 118.843 120.400 -0.015 0.000 2.714 129 D HA 0.220 4.857 4.640 -0.005 0.000 0.278 129 D C 0.225 176.209 176.300 -0.527 0.000 1.102 129 D CA -0.667 53.237 54.000 -0.160 0.000 1.108 129 D CB 0.879 41.630 40.800 -0.082 0.000 1.444 129 D HN -0.301 nan 8.370 nan 0.000 0.568 130 M N 0.648 119.970 119.600 -0.464 0.000 2.809 130 M HA 0.211 4.689 4.480 -0.005 0.000 0.388 130 M C -0.816 175.323 176.300 -0.269 0.000 1.248 130 M CA -0.302 54.723 55.300 -0.458 0.000 0.885 130 M CB 0.812 33.117 32.600 -0.492 0.000 1.386 130 M HN 0.179 nan 8.290 nan 0.000 0.509 131 V N 1.119 120.903 119.914 -0.217 0.000 2.327 131 V HA 0.339 4.456 4.120 -0.005 0.000 0.272 131 V C 0.212 176.195 176.094 -0.186 0.000 1.019 131 V CA -0.687 61.513 62.300 -0.167 0.000 0.814 131 V CB 1.971 33.730 31.823 -0.108 0.000 1.040 131 V HN 0.058 nan 8.190 nan 0.000 0.440 132 V N 3.539 123.317 119.914 -0.226 0.000 2.732 132 V HA 0.741 4.858 4.120 -0.005 0.000 0.297 132 V C 1.027 176.921 176.094 -0.335 0.000 1.060 132 V CA 0.472 62.583 62.300 -0.315 0.000 1.038 132 V CB 1.657 33.256 31.823 -0.373 0.000 1.003 132 V HN 0.837 nan 8.190 nan 0.000 0.481 133 G N 1.850 110.362 108.800 -0.480 0.000 3.013 133 G HA2 0.727 4.685 3.960 -0.005 0.000 0.278 133 G HA3 0.727 4.685 3.960 -0.005 0.000 0.278 133 G C -1.537 172.933 174.900 -0.718 0.000 1.353 133 G CA -0.432 44.431 45.100 -0.395 0.000 1.043 133 G HN 0.442 nan 8.290 nan 0.000 0.523 134 F N 0.281 120.132 119.950 -0.164 0.000 3.167 134 F HA 0.538 5.062 4.527 -0.005 0.000 0.389 134 F C 0.423 176.161 175.800 -0.103 0.000 1.233 134 F CA -0.761 57.176 58.000 -0.105 0.000 1.238 134 F CB 1.506 40.498 39.000 -0.014 0.000 1.971 134 F HN 0.616 nan 8.300 nan 0.000 0.651 135 A N 2.243 125.008 122.820 -0.093 0.000 2.301 135 A HA 0.591 4.908 4.320 -0.005 0.000 0.298 135 A C 0.232 177.799 177.584 -0.029 0.000 1.185 135 A CA -0.572 51.429 52.037 -0.061 0.000 0.830 135 A CB 0.347 19.238 19.000 -0.181 0.000 1.112 135 A HN 0.773 nan 8.150 nan 0.000 0.508 136 N N 0.155 118.867 118.700 0.021 0.000 2.497 136 N HA -0.104 4.634 4.740 -0.005 0.000 0.289 136 N C -0.794 174.720 175.510 0.007 0.000 1.565 136 N CA 1.450 54.513 53.050 0.021 0.000 0.887 136 N CB -0.993 37.501 38.487 0.012 0.000 0.952 136 N HN 1.522 nan 8.380 nan 0.000 0.465 137 L N 0.695 121.933 121.223 0.025 0.000 3.007 137 L HA 0.522 4.859 4.340 -0.005 0.000 0.237 137 L C 0.445 177.340 176.870 0.041 0.000 0.965 137 L CA -0.689 54.166 54.840 0.024 0.000 1.116 137 L CB 0.236 42.306 42.059 0.017 0.000 1.491 137 L HN 0.437 nan 8.230 nan 0.000 0.565 138 G N 2.151 111.031 108.800 0.134 0.000 2.667 138 G HA2 0.569 4.527 3.960 -0.005 0.000 0.250 138 G HA3 0.569 4.527 3.960 -0.005 0.000 0.250 138 G C -0.239 174.764 174.900 0.172 0.000 1.212 138 G CA -0.588 44.683 45.100 0.285 0.000 0.874 138 G HN 0.564 nan 8.290 nan 0.000 0.561 139 I N 0.841 121.572 120.570 0.267 0.000 2.359 139 I HA 0.151 4.318 4.170 -0.005 0.000 0.284 139 I C -0.319 175.753 176.117 -0.075 0.000 1.018 139 I CA -0.688 60.609 61.300 -0.005 0.000 1.173 139 I CB 1.524 39.396 38.000 -0.213 0.000 1.326 139 I HN 0.220 nan 8.210 nan 0.000 0.462 140 L N 7.493 128.656 121.223 -0.100 0.000 2.410 140 L HA 0.198 4.535 4.340 -0.005 0.000 0.273 140 L C -0.194 176.468 176.870 -0.346 0.000 1.152 140 L CA 0.359 55.131 54.840 -0.113 0.000 0.855 140 L CB 0.217 42.252 42.059 -0.040 0.000 1.129 140 L HN 0.468 nan 8.230 nan 0.000 0.463 141 H N 3.621 122.393 119.070 -0.497 0.000 2.562 141 H HA 0.478 5.031 4.556 -0.004 0.000 0.314 141 H C -0.676 174.311 175.328 -0.568 0.000 1.079 141 H CA -0.541 54.960 56.048 -0.912 0.000 1.349 141 H CB 1.383 30.649 29.762 -0.828 0.000 1.432 141 H HN 0.642 nan 8.280 nan 0.000 0.479 142 V N 5.010 124.905 119.914 -0.032 0.000 2.644 142 V HA 0.203 4.320 4.120 -0.005 0.000 0.295 142 V C 0.411 176.610 176.094 0.175 0.000 1.053 142 V CA -0.242 62.120 62.300 0.104 0.000 0.987 142 V CB 1.667 33.566 31.823 0.127 0.000 1.006 142 V HN 0.970 nan 8.190 nan 0.000 0.472 143 T N 4.191 118.845 114.554 0.167 0.000 2.860 143 T HA 0.166 4.513 4.350 -0.005 0.000 0.299 143 T C 1.143 175.949 174.700 0.176 0.000 1.045 143 T CA 0.222 62.467 62.100 0.242 0.000 1.071 143 T CB 0.698 69.700 68.868 0.224 0.000 0.985 143 T HN 0.865 nan 8.240 nan 0.000 0.537 144 K N 1.787 122.297 120.400 0.183 0.000 2.057 144 K HA -0.082 4.235 4.320 -0.005 0.000 0.207 144 K C 2.324 178.980 176.600 0.093 0.000 1.049 144 K CA 1.515 57.875 56.287 0.123 0.000 0.931 144 K CB -0.042 32.530 32.500 0.121 0.000 0.714 144 K HN 0.563 nan 8.250 nan 0.000 0.440 145 K N 0.902 121.360 120.400 0.097 0.000 2.097 145 K HA -0.122 4.196 4.320 -0.005 0.000 0.206 145 K C 1.487 178.144 176.600 0.095 0.000 1.049 145 K CA 1.236 57.575 56.287 0.086 0.000 0.933 145 K CB 0.043 32.590 32.500 0.078 0.000 0.717 145 K HN 0.024 nan 8.250 nan 0.000 0.442 146 K N 1.017 121.469 120.400 0.086 0.000 2.522 146 K HA 0.015 4.332 4.320 -0.005 0.000 0.194 146 K C 1.542 178.163 176.600 0.035 0.000 1.026 146 K CA -0.013 56.312 56.287 0.064 0.000 1.119 146 K CB 0.357 32.892 32.500 0.059 0.000 0.856 146 K HN 0.017 nan 8.250 nan 0.000 0.513 147 V N 0.639 120.579 119.914 0.044 0.000 2.239 147 V HA -0.236 3.882 4.120 -0.005 0.000 0.242 147 V C 1.839 177.939 176.094 0.010 0.000 1.038 147 V CA 1.600 63.893 62.300 -0.011 0.000 1.002 147 V CB -0.376 31.431 31.823 -0.027 0.000 0.641 147 V HN 0.343 nan 8.190 nan 0.000 0.449 148 F N 1.833 121.749 119.950 -0.057 0.000 2.091 148 F HA -0.215 4.308 4.527 -0.006 0.000 0.299 148 F C 2.146 177.920 175.800 -0.042 0.000 1.103 148 F CA 2.437 60.405 58.000 -0.053 0.000 1.228 148 F CB -0.625 38.351 39.000 -0.039 0.000 0.984 148 F HN 0.430 nan 8.300 nan 0.000 0.477 149 E N -0.336 119.717 120.200 -0.244 0.000 2.000 149 E HA -0.217 4.130 4.350 -0.005 0.000 0.199 149 E C 2.134 178.572 176.600 -0.271 0.000 1.011 149 E CA 2.072 58.278 56.400 -0.323 0.000 0.836 149 E CB -1.011 28.632 29.700 -0.096 0.000 0.778 149 E HN 0.311 nan 8.360 nan 0.000 0.462 150 T N 1.945 116.413 114.554 -0.144 0.000 2.685 150 T HA -0.204 4.143 4.350 -0.005 0.000 0.268 150 T C 1.845 176.461 174.700 -0.141 0.000 1.034 150 T CA 1.321 63.355 62.100 -0.110 0.000 1.149 150 T CB -0.388 68.441 68.868 -0.065 0.000 0.860 150 T HN 0.028 nan 8.240 nan 0.000 0.449 151 L N 1.358 122.478 121.223 -0.172 0.000 1.944 151 L HA -0.109 4.228 4.340 -0.005 0.000 0.218 151 L C 2.501 179.263 176.870 -0.179 0.000 1.075 151 L CA 2.215 56.958 54.840 -0.161 0.000 0.767 151 L CB -0.875 41.104 42.059 -0.135 0.000 0.890 151 L HN 0.289 nan 8.230 nan 0.000 0.434 152 E N -0.892 119.129 120.200 -0.298 0.000 2.171 152 E HA -0.265 4.082 4.350 -0.005 0.000 0.197 152 E C 1.876 178.367 176.600 -0.182 0.000 0.997 152 E CA 1.185 57.425 56.400 -0.268 0.000 0.810 152 E CB -0.183 29.240 29.700 -0.462 0.000 0.738 152 E HN 0.641 nan 8.360 nan 0.000 0.467 153 A N 0.584 123.294 122.820 -0.184 0.000 2.119 153 A HA -0.037 4.280 4.320 -0.005 0.000 0.217 153 A C 1.885 179.431 177.584 -0.063 0.000 1.153 153 A CA 0.652 52.622 52.037 -0.111 0.000 0.692 153 A CB -0.054 18.884 19.000 -0.104 0.000 0.799 153 A HN 0.131 nan 8.150 nan 0.000 0.458 154 R N -1.426 119.037 120.500 -0.062 0.000 2.397 154 R HA 0.346 4.683 4.340 -0.005 0.000 0.241 154 R C 1.237 177.531 176.300 -0.009 0.000 0.914 154 R CA 0.071 56.159 56.100 -0.020 0.000 1.071 154 R CB 0.098 30.386 30.300 -0.019 0.000 1.116 154 R HN 0.500 nan 8.270 nan 0.000 0.524 155 M N -0.374 119.206 119.600 -0.033 0.000 2.557 155 M HA -0.018 4.460 4.480 -0.005 0.000 0.262 155 M C 2.220 178.515 176.300 -0.010 0.000 1.168 155 M CA 1.406 56.696 55.300 -0.016 0.000 1.194 155 M CB -0.088 32.490 32.600 -0.036 0.000 1.311 155 M HN 0.077 nan 8.290 nan 0.000 0.489 156 T N -1.249 113.288 114.554 -0.028 0.000 2.708 156 T HA -0.128 4.219 4.350 -0.005 0.000 0.266 156 T C 1.670 176.359 174.700 -0.018 0.000 1.037 156 T CA 1.138 63.224 62.100 -0.023 0.000 1.146 156 T CB -0.519 68.328 68.868 -0.035 0.000 0.865 156 T HN 0.221 nan 8.240 nan 0.000 0.435 157 E N 1.661 121.853 120.200 -0.013 0.000 2.267 157 E HA -0.036 4.311 4.350 -0.005 0.000 0.197 157 E C 2.261 178.859 176.600 -0.004 0.000 0.998 157 E CA 1.100 57.498 56.400 -0.003 0.000 0.830 157 E CB -0.422 29.295 29.700 0.029 0.000 0.751 157 E HN 0.744 nan 8.360 nan 0.000 0.491 158 A N -0.620 122.210 122.820 0.016 0.000 2.238 158 A HA -0.033 4.285 4.320 -0.005 0.000 0.208 158 A C 2.150 179.733 177.584 -0.003 0.000 1.177 158 A CA 0.351 52.407 52.037 0.032 0.000 0.804 158 A CB -0.076 18.961 19.000 0.062 0.000 0.823 158 A HN 0.284 nan 8.150 nan 0.000 0.482 159 C N -1.374 117.915 119.300 -0.020 0.000 2.628 159 C HA 0.227 4.684 4.460 -0.005 0.000 0.393 159 C C 1.896 176.854 174.990 -0.053 0.000 1.328 159 C CA 0.337 59.342 59.018 -0.022 0.000 2.079 159 C CB -0.665 27.073 27.740 -0.003 0.000 2.663 159 C HN 0.760 nan 8.230 nan 0.000 0.557 160 I N -1.605 118.927 120.570 -0.063 0.000 3.806 160 I HA 0.342 4.510 4.170 -0.005 0.000 0.321 160 I C 0.109 176.144 176.117 -0.137 0.000 1.315 160 I CA 0.750 62.004 61.300 -0.077 0.000 1.148 160 I CB -0.215 37.753 38.000 -0.054 0.000 1.028 160 I HN 0.042 nan 8.210 nan 0.000 0.415 161 R N 0.987 121.364 120.500 -0.205 0.000 2.510 161 R HA 0.363 4.700 4.340 -0.005 0.000 0.294 161 R C 0.745 176.764 176.300 -0.469 0.000 1.056 161 R CA 0.025 55.869 56.100 -0.428 0.000 0.918 161 R CB 1.922 31.871 30.300 -0.586 0.000 1.187 161 R HN 0.266 nan 8.270 nan 0.000 0.437 162 G N 2.836 111.366 108.800 -0.450 0.000 2.545 162 G HA2 -0.349 3.609 3.960 -0.005 0.000 0.217 162 G HA3 -0.349 3.609 3.960 -0.005 0.000 0.217 162 G C 0.977 175.692 174.900 -0.309 0.000 1.218 162 G CA 1.376 46.275 45.100 -0.334 0.000 0.787 162 G HN 0.761 nan 8.290 nan 0.000 0.571 163 Y N 1.009 121.177 120.300 -0.221 0.000 2.387 163 Y HA -0.124 4.425 4.550 -0.003 0.000 0.280 163 Y C 0.649 176.694 175.900 0.241 0.000 1.196 163 Y CA 0.037 58.063 58.100 -0.122 0.000 1.322 163 Y CB -1.735 36.770 38.460 0.075 0.000 0.970 163 Y HN 0.191 nan 8.280 nan 0.000 0.564 164 N N 2.516 121.423 118.700 0.344 0.000 2.438 164 N HA 0.239 4.977 4.740 -0.005 0.000 0.282 164 N C -2.490 173.137 175.510 0.195 0.000 1.037 164 N CA -1.813 51.425 53.050 0.314 0.000 0.942 164 N CB 1.173 39.795 38.487 0.225 0.000 1.136 164 N HN 0.028 nan 8.380 nan 0.000 0.481 165 P HA 0.052 nan 4.420 nan 0.000 0.302 165 P C 0.500 177.864 177.300 0.107 0.000 1.301 165 P CA 0.100 63.289 63.100 0.149 0.000 0.770 165 P CB 0.398 32.175 31.700 0.129 0.000 1.458 166 G N -1.702 107.155 108.800 0.095 0.000 4.385 166 G HA2 0.210 4.168 3.960 -0.005 0.000 0.283 166 G HA3 0.210 4.168 3.960 -0.005 0.000 0.283 166 G C 0.354 175.317 174.900 0.105 0.000 1.020 166 G CA -0.051 45.106 45.100 0.094 0.000 0.790 166 G HN 0.248 nan 8.290 nan 0.000 0.420 167 L N -0.074 121.213 121.223 0.106 0.000 2.731 167 L HA 0.400 4.737 4.340 -0.005 0.000 0.240 167 L C 1.888 178.854 176.870 0.160 0.000 1.120 167 L CA 0.145 55.055 54.840 0.117 0.000 0.913 167 L CB 0.314 42.418 42.059 0.075 0.000 1.213 167 L HN 0.116 nan 8.230 nan 0.000 0.515 168 L N -0.519 120.796 121.223 0.153 0.000 2.513 168 L HA 0.050 4.388 4.340 -0.005 0.000 0.222 168 L C 2.102 179.086 176.870 0.189 0.000 1.096 168 L CA 0.238 55.190 54.840 0.187 0.000 0.857 168 L CB 0.194 42.323 42.059 0.117 0.000 1.026 168 L HN 0.166 nan 8.230 nan 0.000 0.469 169 V N -4.727 115.272 119.914 0.142 0.000 2.922 169 V HA 0.226 4.343 4.120 -0.005 0.000 0.242 169 V C 0.450 176.625 176.094 0.135 0.000 1.094 169 V CA 0.125 62.478 62.300 0.089 0.000 1.106 169 V CB -0.023 31.849 31.823 0.082 0.000 0.799 169 V HN 0.412 nan 8.190 nan 0.000 0.474 170 H N -0.326 118.776 119.070 0.053 0.000 3.130 170 H HA 0.133 4.686 4.556 -0.006 0.000 0.318 170 H C 0.892 176.268 175.328 0.080 0.000 1.411 170 H CA 0.211 56.290 56.048 0.052 0.000 1.677 170 H CB 1.350 31.125 29.762 0.021 0.000 2.441 170 H HN 0.204 nan 8.280 nan 0.000 0.409 171 S N 2.231 118.015 115.700 0.140 0.000 2.374 171 S HA -0.213 4.254 4.470 -0.005 0.000 0.227 171 S C 1.026 175.593 174.600 -0.055 0.000 1.037 171 S CA 1.889 60.111 58.200 0.036 0.000 1.024 171 S CB -0.178 63.054 63.200 0.054 0.000 0.861 171 S HN 0.652 nan 8.310 nan 0.000 0.456 172 D N 1.355 121.552 120.400 -0.339 0.000 2.417 172 D HA 0.108 4.745 4.640 -0.005 0.000 0.240 172 D C 0.927 177.165 176.300 -0.104 0.000 1.062 172 D CA 0.635 54.470 54.000 -0.274 0.000 0.959 172 D CB -0.272 40.219 40.800 -0.515 0.000 0.877 172 D HN 0.504 nan 8.370 nan 0.000 0.528 173 L N -1.424 119.807 121.223 0.013 0.000 3.217 173 L HA 0.341 4.679 4.340 -0.005 0.000 0.288 173 L C 2.039 179.016 176.870 0.178 0.000 1.202 173 L CA -0.058 54.840 54.840 0.097 0.000 1.027 173 L CB 0.158 42.263 42.059 0.077 0.000 1.427 173 L HN -0.077 nan 8.230 nan 0.000 0.600 174 A N 0.136 123.065 122.820 0.181 0.000 2.009 174 A HA -0.236 4.081 4.320 -0.005 0.000 0.222 174 A C 0.996 178.618 177.584 0.064 0.000 1.175 174 A CA 1.495 53.582 52.037 0.082 0.000 0.651 174 A CB -0.919 18.068 19.000 -0.022 0.000 0.815 174 A HN 0.455 nan 8.150 nan 0.000 0.459 175 Y N -0.281 120.018 120.300 -0.002 0.000 2.990 175 Y HA 0.357 4.906 4.550 -0.001 0.000 0.360 175 Y C 0.729 176.626 175.900 -0.005 0.000 1.130 175 Y CA 0.252 58.350 58.100 -0.003 0.000 2.047 175 Y CB -0.600 37.854 38.460 -0.010 0.000 2.189 175 Y HN 0.207 nan 8.280 nan 0.000 0.406 176 L N -1.256 120.030 121.223 0.104 0.000 4.114 176 L HA 0.086 4.423 4.340 -0.005 0.000 0.398 176 L C 0.402 177.283 176.870 0.019 0.000 1.159 176 L CA -0.225 54.648 54.840 0.056 0.000 1.399 176 L CB 0.180 42.270 42.059 0.052 0.000 1.605 176 L HN 0.182 nan 8.230 nan 0.000 0.629 177 Q N 1.539 121.353 119.800 0.023 0.000 2.498 177 Q HA 0.135 4.472 4.340 -0.005 0.000 0.299 177 Q C 1.015 176.997 176.000 -0.030 0.000 1.178 177 Q CA 0.566 56.381 55.803 0.020 0.000 0.997 177 Q CB 0.310 29.071 28.738 0.038 0.000 1.306 177 Q HN 0.304 nan 8.270 nan 0.000 0.468 178 A N 3.056 125.829 122.820 -0.079 0.000 2.538 178 A HA -0.099 4.219 4.320 -0.005 0.000 0.280 178 A C 0.105 177.612 177.584 -0.128 0.000 0.987 178 A CA 1.019 52.937 52.037 -0.199 0.000 0.992 178 A CB -0.446 18.301 19.000 -0.422 0.000 0.841 178 A HN 0.557 nan 8.150 nan 0.000 0.478 179 E N 3.330 123.456 120.200 -0.122 0.000 2.454 179 E HA 0.471 4.818 4.350 -0.005 0.000 0.315 179 E C -0.020 176.530 176.600 -0.084 0.000 0.907 179 E CA 0.090 56.441 56.400 -0.082 0.000 0.797 179 E CB 0.179 29.849 29.700 -0.048 0.000 1.396 179 E HN 2.372 nan 8.360 nan 0.000 0.389 180 G N 1.773 110.526 108.800 -0.079 0.000 2.894 180 G HA2 0.226 4.184 3.960 -0.005 0.000 0.247 180 G HA3 0.226 4.184 3.960 -0.005 0.000 0.247 180 G C 0.086 174.936 174.900 -0.083 0.000 1.442 180 G CA -0.001 45.058 45.100 -0.069 0.000 0.897 180 G HN 1.343 nan 8.290 nan 0.000 0.550 181 G N -1.991 106.771 108.800 -0.063 0.000 2.692 181 G HA2 0.958 4.915 3.960 -0.005 0.000 0.291 181 G HA3 0.958 4.915 3.960 -0.005 0.000 0.291 181 G C 0.038 174.912 174.900 -0.043 0.000 1.423 181 G CA 0.859 45.920 45.100 -0.064 0.000 0.843 181 G HN 2.827 nan 8.290 nan 0.000 0.486 182 G N 0.155 108.932 108.800 -0.040 0.000 3.313 182 G HA2 0.288 4.245 3.960 -0.005 0.000 0.659 182 G HA3 0.288 4.245 3.960 -0.005 0.000 0.659 182 G C -0.823 174.061 174.900 -0.027 0.000 1.286 182 G CA -0.524 44.560 45.100 -0.026 0.000 1.077 182 G HN 0.753 nan 8.290 nan 0.000 0.551 183 D N 0.756 121.144 120.400 -0.021 0.000 2.586 183 D HA 0.432 5.070 4.640 -0.005 0.000 0.234 183 D C 1.137 177.426 176.300 -0.018 0.000 1.132 183 D CA 1.213 55.202 54.000 -0.019 0.000 0.860 183 D CB 0.358 41.151 40.800 -0.012 0.000 1.159 183 D HN 0.786 nan 8.370 nan 0.000 0.490 184 R N 0.972 121.460 120.500 -0.020 0.000 2.781 184 R HA 0.449 4.787 4.340 -0.005 0.000 0.268 184 R C -1.213 175.077 176.300 -0.017 0.000 1.047 184 R CA -1.089 55.000 56.100 -0.018 0.000 0.925 184 R CB 0.971 31.259 30.300 -0.020 0.000 1.246 184 R HN 0.193 nan 8.270 nan 0.000 0.456 185 Q N 1.333 121.125 119.800 -0.014 0.000 2.278 185 Q HA 0.376 4.713 4.340 -0.005 0.000 0.257 185 Q C -0.584 175.408 176.000 -0.012 0.000 0.928 185 Q CA -0.661 55.135 55.803 -0.012 0.000 0.932 185 Q CB 1.852 30.585 28.738 -0.009 0.000 1.221 185 Q HN 0.337 nan 8.270 nan 0.000 0.434 186 L N 1.707 122.923 121.223 -0.012 0.000 2.417 186 L HA 0.177 4.514 4.340 -0.005 0.000 0.268 186 L C 0.552 177.418 176.870 -0.007 0.000 1.158 186 L CA -0.432 54.402 54.840 -0.010 0.000 0.819 186 L CB 0.392 42.446 42.059 -0.009 0.000 1.112 186 L HN 0.580 nan 8.230 nan 0.000 0.458 187 T N 1.393 115.943 114.554 -0.007 0.000 2.819 187 T HA -0.108 4.240 4.350 -0.005 0.000 0.282 187 T C 0.934 175.632 174.700 -0.004 0.000 1.013 187 T CA 0.028 62.124 62.100 -0.007 0.000 1.159 187 T CB 0.060 68.922 68.868 -0.010 0.000 1.007 187 T HN 0.568 nan 8.240 nan 0.000 0.514 188 D N 2.263 122.661 120.400 -0.003 0.000 2.378 188 D HA -0.078 4.559 4.640 -0.005 0.000 0.222 188 D C 1.993 178.294 176.300 0.001 0.000 0.980 188 D CA 0.577 54.577 54.000 0.000 0.000 0.907 188 D CB 0.133 40.933 40.800 -0.000 0.000 0.899 188 D HN 0.516 nan 8.370 nan 0.000 0.527 189 R N 1.139 121.638 120.500 -0.001 0.000 2.100 189 R HA -0.079 4.258 4.340 -0.005 0.000 0.220 189 R C 1.877 178.179 176.300 0.003 0.000 1.091 189 R CA 0.873 56.972 56.100 -0.002 0.000 0.986 189 R CB 0.284 30.578 30.300 -0.008 0.000 0.888 189 R HN 0.236 nan 8.270 nan 0.000 0.444 190 E N -0.299 119.902 120.200 0.003 0.000 2.276 190 E HA -0.089 4.258 4.350 -0.005 0.000 0.193 190 E C 1.745 178.357 176.600 0.019 0.000 0.983 190 E CA 0.271 56.678 56.400 0.012 0.000 0.861 190 E CB -0.091 29.612 29.700 0.005 0.000 0.817 190 E HN 0.128 nan 8.360 nan 0.000 0.485 191 K N 1.575 121.982 120.400 0.012 0.000 2.209 191 K HA -0.214 4.104 4.320 -0.005 0.000 0.204 191 K C 2.166 178.776 176.600 0.018 0.000 1.048 191 K CA 1.464 57.757 56.287 0.011 0.000 0.940 191 K CB 0.076 32.578 32.500 0.005 0.000 0.729 191 K HN 0.221 nan 8.250 nan 0.000 0.451 192 E N 1.213 121.425 120.200 0.020 0.000 2.047 192 E HA -0.182 4.165 4.350 -0.005 0.000 0.191 192 E C 2.028 178.646 176.600 0.029 0.000 0.987 192 E CA 1.444 57.859 56.400 0.024 0.000 0.799 192 E CB -0.269 29.442 29.700 0.019 0.000 0.752 192 E HN 0.550 nan 8.360 nan 0.000 0.449 193 I N -0.720 119.871 120.570 0.036 0.000 2.567 193 I HA -0.203 3.965 4.170 -0.005 0.000 0.257 193 I C 1.890 178.028 176.117 0.035 0.000 1.184 193 I CA 0.654 61.983 61.300 0.048 0.000 1.451 193 I CB -0.341 37.720 38.000 0.101 0.000 1.089 193 I HN 0.073 nan 8.210 nan 0.000 0.441 194 I N 1.710 122.300 120.570 0.034 0.000 2.233 194 I HA -0.176 3.991 4.170 -0.005 0.000 0.243 194 I C 2.736 178.864 176.117 0.018 0.000 1.093 194 I CA 1.421 62.732 61.300 0.019 0.000 1.380 194 I CB -1.214 36.793 38.000 0.011 0.000 1.067 194 I HN 0.383 nan 8.210 nan 0.000 0.413 195 R N 0.742 121.267 120.500 0.040 0.000 2.316 195 R HA -0.114 4.224 4.340 -0.005 0.000 0.202 195 R C 1.970 178.342 176.300 0.121 0.000 1.029 195 R CA 0.742 56.905 56.100 0.104 0.000 1.018 195 R CB 0.192 30.560 30.300 0.114 0.000 0.888 195 R HN 0.503 nan 8.270 nan 0.000 0.471 196 Q N -1.076 118.749 119.800 0.043 0.000 2.259 196 Q HA 0.085 4.422 4.340 -0.005 0.000 0.201 196 Q C 2.024 177.998 176.000 -0.043 0.000 0.938 196 Q CA 0.852 56.656 55.803 0.002 0.000 0.872 196 Q CB 0.245 28.973 28.738 -0.017 0.000 0.971 196 Q HN 0.329 nan 8.270 nan 0.000 0.494 197 A N 1.466 124.237 122.820 -0.082 0.000 1.898 197 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 197 A C 2.289 179.817 177.584 -0.093 0.000 1.181 197 A CA 1.553 53.490 52.037 -0.167 0.000 0.620 197 A CB -0.698 18.180 19.000 -0.203 0.000 0.819 197 A HN 0.362 nan 8.150 nan 0.000 0.442 198 A N -0.361 122.463 122.820 0.007 0.000 1.851 198 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 198 A C 2.212 179.901 177.584 0.176 0.000 1.195 198 A CA 2.010 54.110 52.037 0.105 0.000 0.622 198 A CB -1.177 17.929 19.000 0.177 0.000 0.831 198 A HN 0.470 nan 8.150 nan 0.000 0.444 199 V N 0.264 120.276 119.914 0.163 0.000 2.392 199 V HA -0.254 3.863 4.120 -0.005 0.000 0.249 199 V C 2.450 178.512 176.094 -0.053 0.000 1.059 199 V CA 2.059 64.339 62.300 -0.033 0.000 1.051 199 V CB -0.738 31.008 31.823 -0.129 0.000 0.658 199 V HN 0.592 nan 8.190 nan 0.000 0.455 200 Q N -0.636 119.129 119.800 -0.057 0.000 2.424 200 Q HA -0.001 4.337 4.340 -0.005 0.000 0.204 200 Q C 1.777 177.729 176.000 -0.079 0.000 0.933 200 Q CA 0.697 56.455 55.803 -0.076 0.000 0.929 200 Q CB 0.139 28.816 28.738 -0.100 0.000 1.037 200 Q HN 0.722 nan 8.270 nan 0.000 0.511 201 Q N -1.104 118.648 119.800 -0.080 0.000 2.217 201 Q HA 0.140 4.477 4.340 -0.005 0.000 0.217 201 Q C 1.089 177.064 176.000 -0.042 0.000 0.844 201 Q CA 0.280 56.031 55.803 -0.087 0.000 0.957 201 Q CB 0.879 29.512 28.738 -0.174 0.000 1.127 201 Q HN 0.172 nan 8.270 nan 0.000 0.503 202 T N 0.898 115.444 114.554 -0.013 0.000 2.976 202 T HA -0.005 4.342 4.350 -0.005 0.000 0.257 202 T C 1.490 176.181 174.700 -0.015 0.000 1.051 202 T CA 0.586 62.687 62.100 0.003 0.000 1.141 202 T CB 0.101 69.017 68.868 0.079 0.000 0.881 202 T HN 0.148 nan 8.240 nan 0.000 0.461 203 K N 1.150 121.536 120.400 -0.024 0.000 2.160 203 K HA -0.079 4.238 4.320 -0.005 0.000 0.206 203 K C 1.004 177.598 176.600 -0.010 0.000 1.047 203 K CA 0.974 57.247 56.287 -0.024 0.000 0.930 203 K CB 0.100 32.580 32.500 -0.033 0.000 0.720 203 K HN 0.213 nan 8.250 nan 0.000 0.450 204 E N -0.133 120.064 120.200 -0.004 0.000 3.105 204 E HA 0.119 4.466 4.350 -0.005 0.000 0.198 204 E C -0.652 175.958 176.600 0.017 0.000 0.976 204 E CA -0.087 56.319 56.400 0.010 0.000 1.219 204 E CB 0.412 30.122 29.700 0.016 0.000 1.081 204 E HN 0.241 nan 8.360 nan 0.000 0.464 205 M N 1.759 121.358 119.600 -0.002 0.000 2.146 205 M HA 0.129 4.607 4.480 -0.005 0.000 0.357 205 M C -0.509 175.803 176.300 0.020 0.000 1.261 205 M CA -0.223 55.071 55.300 -0.010 0.000 1.106 205 M CB 0.635 33.168 32.600 -0.112 0.000 1.612 205 M HN -0.226 nan 8.290 nan 0.000 0.470 206 D N 5.200 125.649 120.400 0.080 0.000 2.380 206 D HA 0.201 4.839 4.640 -0.005 0.000 0.230 206 D C 0.480 176.889 176.300 0.182 0.000 1.154 206 D CA -0.143 53.921 54.000 0.106 0.000 0.859 206 D CB 0.659 41.513 40.800 0.090 0.000 1.045 206 D HN 0.714 nan 8.370 nan 0.000 0.495 207 L N 2.621 123.931 121.223 0.145 0.000 2.610 207 L HA -0.020 4.317 4.340 -0.005 0.000 0.232 207 L C 2.083 179.155 176.870 0.336 0.000 1.149 207 L CA 0.337 55.261 54.840 0.141 0.000 0.872 207 L CB -0.242 41.845 42.059 0.046 0.000 0.992 207 L HN 0.340 nan 8.230 nan 0.000 0.447 208 S N -1.712 114.153 115.700 0.276 0.000 2.501 208 S HA 0.084 4.551 4.470 -0.005 0.000 0.220 208 S C 0.487 175.245 174.600 0.264 0.000 0.997 208 S CA -0.183 58.170 58.200 0.255 0.000 0.919 208 S CB 0.322 63.620 63.200 0.164 0.000 0.778 208 S HN 0.116 nan 8.310 nan 0.000 0.523 209 V N 1.634 121.669 119.914 0.201 0.000 2.841 209 V HA 0.815 4.932 4.120 -0.005 0.000 0.310 209 V C -0.946 175.021 176.094 -0.211 0.000 1.090 209 V CA -0.302 62.005 62.300 0.013 0.000 0.930 209 V CB 2.015 33.731 31.823 -0.178 0.000 1.014 209 V HN 0.565 nan 8.190 nan 0.000 0.425 210 V N 4.280 124.025 119.914 -0.281 0.000 3.181 210 V HA 0.815 4.933 4.120 -0.005 0.000 0.308 210 V C -0.977 174.908 176.094 -0.348 0.000 1.214 210 V CA -0.973 61.036 62.300 -0.486 0.000 1.053 210 V CB 2.459 33.908 31.823 -0.623 0.000 1.069 210 V HN 0.984 nan 8.190 nan 0.000 0.441 211 R N 0.677 120.982 120.500 -0.324 0.000 2.836 211 R HA 0.715 5.052 4.340 -0.005 0.000 0.269 211 R C -1.959 174.146 176.300 -0.325 0.000 1.010 211 R CA -0.915 55.012 56.100 -0.288 0.000 0.930 211 R CB 2.136 32.294 30.300 -0.238 0.000 1.218 211 R HN 0.602 nan 8.270 nan 0.000 0.473 212 L N 1.810 122.788 121.223 -0.408 0.000 2.295 212 L HA 0.429 4.767 4.340 -0.005 0.000 0.285 212 L C -0.261 176.218 176.870 -0.651 0.000 1.035 212 L CA -0.253 54.218 54.840 -0.616 0.000 0.806 212 L CB 1.255 42.769 42.059 -0.908 0.000 1.214 212 L HN 0.494 nan 8.230 nan 0.000 0.426 213 M N 4.913 124.190 119.600 -0.538 0.000 2.131 213 M HA 0.479 4.956 4.480 -0.005 0.000 0.345 213 M C -1.439 174.690 176.300 -0.284 0.000 1.060 213 M CA -0.184 54.912 55.300 -0.340 0.000 1.011 213 M CB 0.101 32.597 32.600 -0.174 0.000 1.328 213 M HN 0.144 nan 8.290 nan 0.000 0.396 214 F N 2.283 122.152 119.950 -0.134 0.000 2.427 214 F HA 0.595 5.120 4.527 -0.005 0.000 0.352 214 F C 0.575 176.296 175.800 -0.132 0.000 1.100 214 F CA -0.232 57.684 58.000 -0.140 0.000 1.191 214 F CB 0.985 39.910 39.000 -0.126 0.000 1.128 214 F HN 0.401 nan 8.300 nan 0.000 0.533 215 T N 2.278 116.854 114.554 0.036 0.000 2.952 215 T HA 0.733 5.080 4.350 -0.005 0.000 0.305 215 T C -0.966 173.519 174.700 -0.359 0.000 1.064 215 T CA -0.771 61.211 62.100 -0.197 0.000 1.008 215 T CB 1.709 70.406 68.868 -0.285 0.000 1.078 215 T HN 0.692 nan 8.240 nan 0.000 0.459 216 A N 2.705 125.264 122.820 -0.435 0.000 2.331 216 A HA 0.866 5.183 4.320 -0.005 0.000 0.320 216 A C -1.331 175.973 177.584 -0.466 0.000 1.138 216 A CA -0.579 51.235 52.037 -0.372 0.000 0.790 216 A CB 0.444 19.333 19.000 -0.185 0.000 1.206 216 A HN 0.653 nan 8.150 nan 0.000 0.470 217 F N 2.090 122.051 119.950 0.019 0.000 2.482 217 F HA 0.568 5.093 4.527 -0.004 0.000 0.331 217 F C 0.219 176.074 175.800 0.093 0.000 1.115 217 F CA -0.592 57.453 58.000 0.075 0.000 0.955 217 F CB 1.546 40.619 39.000 0.123 0.000 1.136 217 F HN 0.405 nan 8.300 nan 0.000 0.452 218 L N 3.336 124.753 121.223 0.325 0.000 2.416 218 L HA 0.561 4.898 4.340 -0.005 0.000 0.263 218 L C -2.371 174.758 176.870 0.432 0.000 1.065 218 L CA -2.284 52.739 54.840 0.306 0.000 0.798 218 L CB 1.013 43.183 42.059 0.185 0.000 1.267 218 L HN 0.286 nan 8.230 nan 0.000 0.467 219 P HA 0.042 nan 4.420 nan 0.000 0.271 219 P C -1.323 176.019 177.300 0.069 0.000 1.216 219 P CA -0.187 63.000 63.100 0.145 0.000 0.771 219 P CB 0.560 32.317 31.700 0.095 0.000 0.864 220 D N 0.625 121.019 120.400 -0.010 0.000 2.466 220 D HA 0.076 4.713 4.640 -0.005 0.000 0.271 220 D C 1.099 177.386 176.300 -0.022 0.000 1.193 220 D CA -0.054 53.948 54.000 0.004 0.000 1.103 220 D CB -0.652 40.148 40.800 -0.000 0.000 1.184 220 D HN 0.247 nan 8.370 nan 0.000 0.593 221 S N -2.006 113.681 115.700 -0.022 0.000 2.486 221 S HA -0.010 4.457 4.470 -0.005 0.000 0.220 221 S C 1.492 176.067 174.600 -0.042 0.000 1.011 221 S CA 0.852 59.038 58.200 -0.025 0.000 0.921 221 S CB -0.902 62.289 63.200 -0.014 0.000 0.785 221 S HN 0.688 nan 8.310 nan 0.000 0.517 222 T N -2.190 112.330 114.554 -0.055 0.000 3.243 222 T HA 0.551 4.898 4.350 -0.005 0.000 0.264 222 T C 1.271 175.910 174.700 -0.102 0.000 1.000 222 T CA 0.328 62.389 62.100 -0.065 0.000 0.901 222 T CB -0.278 68.558 68.868 -0.054 0.000 1.083 222 T HN 1.068 nan 8.240 nan 0.000 0.559 223 G N 1.001 109.718 108.800 -0.139 0.000 2.168 223 G HA2 -0.253 3.705 3.960 -0.005 0.000 0.257 223 G HA3 -0.253 3.705 3.960 -0.005 0.000 0.257 223 G C 0.073 174.773 174.900 -0.334 0.000 0.997 223 G CA 0.146 45.106 45.100 -0.232 0.000 0.708 223 G HN 0.741 nan 8.290 nan 0.000 0.520 224 S N 0.121 115.677 115.700 -0.239 0.000 2.461 224 S HA 0.524 4.991 4.470 -0.005 0.000 0.322 224 S C 0.288 174.810 174.600 -0.130 0.000 1.063 224 S CA -0.581 57.503 58.200 -0.194 0.000 1.120 224 S CB 0.371 63.513 63.200 -0.097 0.000 0.968 224 S HN 0.293 nan 8.310 nan 0.000 0.467 225 F N 3.022 122.978 119.950 0.010 0.000 2.583 225 F HA -0.007 4.517 4.527 -0.005 0.000 0.330 225 F C 1.820 177.621 175.800 0.001 0.000 1.298 225 F CA -0.191 57.839 58.000 0.050 0.000 1.099 225 F CB -0.591 38.464 39.000 0.093 0.000 1.540 225 F HN 0.585 nan 8.300 nan 0.000 0.673 226 T N -2.212 112.430 114.554 0.147 0.000 3.170 226 T HA 0.126 4.474 4.350 -0.005 0.000 0.288 226 T C 0.645 175.451 174.700 0.177 0.000 0.992 226 T CA -0.596 61.521 62.100 0.028 0.000 0.909 226 T CB 0.042 68.879 68.868 -0.052 0.000 1.133 226 T HN 0.121 nan 8.240 nan 0.000 0.530 227 R N 3.045 123.700 120.500 0.260 0.000 2.419 227 R HA 0.297 4.634 4.340 -0.005 0.000 0.305 227 R C -0.062 176.427 176.300 0.315 0.000 1.242 227 R CA -0.552 55.685 56.100 0.228 0.000 1.105 227 R CB -0.367 30.036 30.300 0.172 0.000 1.116 227 R HN 0.459 nan 8.270 nan 0.000 0.523 228 R N 4.300 125.016 120.500 0.359 0.000 2.442 228 R HA 0.159 4.497 4.340 -0.005 0.000 0.291 228 R C -0.504 175.854 176.300 0.096 0.000 1.069 228 R CA -0.084 56.199 56.100 0.305 0.000 1.022 228 R CB 0.423 30.949 30.300 0.376 0.000 0.976 228 R HN 0.445 nan 8.270 nan 0.000 0.443 229 L N 3.101 124.312 121.223 -0.021 0.000 2.325 229 L HA 0.270 4.607 4.340 -0.005 0.000 0.278 229 L C 0.066 176.924 176.870 -0.021 0.000 1.023 229 L CA -1.062 53.775 54.840 -0.004 0.000 0.811 229 L CB 1.664 43.714 42.059 -0.015 0.000 1.249 229 L HN 0.643 nan 8.230 nan 0.000 0.431 230 E N 3.712 123.924 120.200 0.021 0.000 3.025 230 E HA -0.046 4.301 4.350 -0.005 0.000 0.248 230 E C -2.303 174.301 176.600 0.006 0.000 0.938 230 E CA -0.450 55.960 56.400 0.017 0.000 0.958 230 E CB 0.255 29.974 29.700 0.031 0.000 0.898 230 E HN 0.142 nan 8.360 nan 0.000 0.537 231 P HA 0.103 nan 4.420 nan 0.000 0.274 231 P C -1.260 176.050 177.300 0.017 0.000 1.237 231 P CA -0.403 62.690 63.100 -0.012 0.000 0.793 231 P CB 0.838 32.526 31.700 -0.021 0.000 0.977 232 V N -0.421 119.520 119.914 0.044 0.000 2.524 232 V HA 0.541 4.658 4.120 -0.005 0.000 0.297 232 V C -0.149 175.954 176.094 0.016 0.000 1.035 232 V CA -1.160 61.174 62.300 0.057 0.000 0.867 232 V CB 1.203 33.095 31.823 0.115 0.000 1.004 232 V HN 0.414 nan 8.190 nan 0.000 0.426 233 V N 2.797 122.682 119.914 -0.048 0.000 2.732 233 V HA 0.833 4.950 4.120 -0.005 0.000 0.297 233 V C 0.786 176.810 176.094 -0.116 0.000 1.060 233 V CA 0.620 62.840 62.300 -0.134 0.000 1.038 233 V CB 0.974 32.726 31.823 -0.118 0.000 1.003 233 V HN 1.381 nan 8.190 nan 0.000 0.481 234 S N 2.021 117.594 115.700 -0.211 0.000 2.623 234 S HA 0.438 4.905 4.470 -0.005 0.000 0.278 234 S C -0.274 174.266 174.600 -0.100 0.000 1.148 234 S CA -0.685 57.434 58.200 -0.134 0.000 1.028 234 S CB 0.781 63.850 63.200 -0.218 0.000 1.145 234 S HN 0.823 nan 8.310 nan 0.000 0.523 235 D N 1.334 121.697 120.400 -0.060 0.000 2.350 235 D HA 0.508 5.145 4.640 -0.005 0.000 0.249 235 D C 0.094 176.346 176.300 -0.081 0.000 1.119 235 D CA 0.134 54.114 54.000 -0.034 0.000 0.886 235 D CB 1.078 41.885 40.800 0.013 0.000 1.195 235 D HN 0.822 nan 8.370 nan 0.000 0.437 236 A N 3.075 125.838 122.820 -0.095 0.000 2.548 236 A HA 0.120 4.437 4.320 -0.005 0.000 0.247 236 A C 0.454 177.820 177.584 -0.362 0.000 1.067 236 A CA 0.124 51.995 52.037 -0.277 0.000 0.757 236 A CB -0.281 18.505 19.000 -0.358 0.000 0.996 236 A HN 0.560 nan 8.150 nan 0.000 0.504 237 I N 2.810 123.180 120.570 -0.334 0.000 2.342 237 I HA 0.260 4.427 4.170 -0.005 0.000 0.291 237 I C -0.875 175.141 176.117 -0.169 0.000 1.010 237 I CA -0.220 61.008 61.300 -0.119 0.000 1.308 237 I CB 0.773 38.786 38.000 0.023 0.000 1.400 237 I HN 0.601 nan 8.210 nan 0.000 0.488 238 Y N 3.453 123.845 120.300 0.154 0.000 2.341 238 Y HA 0.230 4.777 4.550 -0.004 0.000 0.337 238 Y C 0.222 176.025 175.900 -0.161 0.000 1.014 238 Y CA -1.061 57.066 58.100 0.046 0.000 1.111 238 Y CB 0.852 39.312 38.460 -0.000 0.000 1.194 238 Y HN 0.463 nan 8.280 nan 0.000 0.462 239 D N 1.789 121.864 120.400 -0.542 0.000 2.401 239 D HA -0.013 4.624 4.640 -0.005 0.000 0.254 239 D C 0.324 176.397 176.300 -0.377 0.000 1.192 239 D CA 0.094 53.439 54.000 -1.092 0.000 0.885 239 D CB 0.737 40.606 40.800 -1.552 0.000 1.147 239 D HN 0.502 nan 8.370 nan 0.000 0.478 240 S N 3.397 118.949 115.700 -0.247 0.000 3.870 240 S HA 0.097 4.564 4.470 -0.005 0.000 0.198 240 S C 0.775 175.299 174.600 -0.126 0.000 1.336 240 S CA -0.196 57.934 58.200 -0.116 0.000 1.049 240 S CB 0.007 63.176 63.200 -0.051 0.000 1.412 240 S HN 0.610 nan 8.310 nan 0.000 0.448 241 K N -0.065 120.257 120.400 -0.130 0.000 2.648 241 K HA 0.293 4.610 4.320 -0.005 0.000 0.194 241 K C 0.199 176.764 176.600 -0.057 0.000 1.721 241 K CA 0.281 56.514 56.287 -0.089 0.000 1.183 241 K CB 0.463 32.907 32.500 -0.095 0.000 1.618 241 K HN 0.461 nan 8.250 nan 0.000 0.595 242 A N 2.760 125.548 122.820 -0.054 0.000 2.410 242 A HA 0.281 4.598 4.320 -0.005 0.000 0.292 242 A C -2.080 175.486 177.584 -0.029 0.000 1.232 242 A CA -1.161 50.866 52.037 -0.017 0.000 0.893 242 A CB 0.152 19.162 19.000 0.016 0.000 1.131 242 A HN 0.057 nan 8.150 nan 0.000 0.530 243 P HA -0.232 nan 4.420 nan 0.000 0.220 243 P C 0.704 177.973 177.300 -0.051 0.000 1.149 243 P CA 1.814 64.880 63.100 -0.057 0.000 0.829 243 P CB -0.007 31.650 31.700 -0.071 0.000 0.772 244 N N -2.001 116.677 118.700 -0.037 0.000 2.320 244 N HA 0.276 5.014 4.740 -0.005 0.000 0.237 244 N C 0.518 175.990 175.510 -0.062 0.000 1.129 244 N CA 0.277 53.302 53.050 -0.043 0.000 0.854 244 N CB 0.536 39.009 38.487 -0.024 0.000 1.083 244 N HN 0.053 nan 8.380 nan 0.000 0.504 245 A N -0.415 122.367 122.820 -0.062 0.000 2.500 245 A HA 0.139 4.456 4.320 -0.005 0.000 0.210 245 A C 0.224 177.774 177.584 -0.058 0.000 1.342 245 A CA -0.314 51.670 52.037 -0.088 0.000 1.079 245 A CB -0.590 18.400 19.000 -0.016 0.000 1.112 245 A HN 0.288 nan 8.150 nan 0.000 0.470 246 S N 1.088 116.758 115.700 -0.050 0.000 2.617 246 S HA 0.437 4.904 4.470 -0.005 0.000 0.269 246 S C 0.015 174.596 174.600 -0.030 0.000 1.292 246 S CA -0.149 58.029 58.200 -0.036 0.000 1.010 246 S CB 0.389 63.569 63.200 -0.033 0.000 0.944 246 S HN 0.663 nan 8.310 nan 0.000 0.536 247 N N 1.455 120.146 118.700 -0.014 0.000 2.475 247 N HA 0.250 4.987 4.740 -0.005 0.000 0.267 247 N C -0.462 175.043 175.510 -0.009 0.000 1.169 247 N CA -0.464 52.580 53.050 -0.011 0.000 0.947 247 N CB -0.010 38.479 38.487 0.004 0.000 1.061 247 N HN 0.605 nan 8.380 nan 0.000 0.466 248 L N 1.172 122.384 121.223 -0.018 0.000 2.452 248 L HA 0.341 4.679 4.340 -0.005 0.000 0.267 248 L C 0.616 177.483 176.870 -0.006 0.000 1.188 248 L CA -0.208 54.623 54.840 -0.015 0.000 0.821 248 L CB 0.538 42.581 42.059 -0.027 0.000 1.102 248 L HN 0.768 nan 8.230 nan 0.000 0.470 249 K N 2.755 123.157 120.400 0.004 0.000 2.580 249 K HA 0.387 4.704 4.320 -0.005 0.000 0.258 249 K C -1.637 174.973 176.600 0.017 0.000 0.936 249 K CA -0.573 55.719 56.287 0.009 0.000 0.852 249 K CB 1.565 34.077 32.500 0.019 0.000 1.329 249 K HN 0.482 nan 8.250 nan 0.000 0.430 250 I N 5.157 125.733 120.570 0.010 0.000 2.352 250 I HA 0.083 4.251 4.170 -0.005 0.000 0.290 250 I C 1.121 177.257 176.117 0.032 0.000 1.036 250 I CA -0.503 60.808 61.300 0.019 0.000 1.336 250 I CB 1.569 39.574 38.000 0.009 0.000 1.407 250 I HN 0.473 nan 8.210 nan 0.000 0.497 251 V N 5.969 125.909 119.914 0.043 0.000 2.599 251 V HA 0.090 4.207 4.120 -0.005 0.000 0.245 251 V C 0.624 176.743 176.094 0.041 0.000 1.046 251 V CA 0.833 63.155 62.300 0.038 0.000 1.065 251 V CB -0.530 31.314 31.823 0.036 0.000 0.703 251 V HN 0.946 nan 8.190 nan 0.000 0.464 252 R N -0.737 119.797 120.500 0.057 0.000 2.824 252 R HA 0.489 4.827 4.340 -0.005 0.000 0.267 252 R C -2.039 174.317 176.300 0.092 0.000 1.035 252 R CA -0.654 55.484 56.100 0.064 0.000 0.887 252 R CB 0.807 31.136 30.300 0.049 0.000 1.262 252 R HN 0.117 nan 8.270 nan 0.000 0.487 253 M N 1.827 121.488 119.600 0.101 0.000 2.530 253 M HA 0.263 4.740 4.480 -0.005 0.000 0.307 253 M C -0.019 176.342 176.300 0.102 0.000 1.161 253 M CA -0.821 54.562 55.300 0.138 0.000 0.903 253 M CB 2.190 34.901 32.600 0.184 0.000 1.711 253 M HN 0.842 nan 8.290 nan 0.000 0.451 254 D N 0.742 121.204 120.400 0.103 0.000 2.312 254 D HA -0.032 4.606 4.640 -0.005 0.000 0.211 254 D C 0.058 176.378 176.300 0.033 0.000 0.964 254 D CA 0.978 55.004 54.000 0.043 0.000 0.877 254 D CB 0.254 41.051 40.800 -0.004 0.000 0.924 254 D HN 0.424 nan 8.370 nan 0.000 0.515 255 R N -1.181 119.361 120.500 0.071 0.000 2.564 255 R HA 0.393 4.731 4.340 -0.005 0.000 0.284 255 R C -0.242 176.111 176.300 0.088 0.000 1.031 255 R CA -0.157 55.976 56.100 0.055 0.000 0.904 255 R CB 1.944 32.276 30.300 0.054 0.000 1.199 255 R HN 0.051 nan 8.270 nan 0.000 0.443 256 T N -1.606 112.926 114.554 -0.037 0.000 3.129 256 T HA 0.550 4.897 4.350 -0.005 0.000 0.267 256 T C 0.174 174.464 174.700 -0.684 0.000 1.018 256 T CA -0.219 61.800 62.100 -0.134 0.000 0.903 256 T CB 0.700 69.525 68.868 -0.072 0.000 1.067 256 T HN 0.490 nan 8.240 nan 0.000 0.549 257 A N -0.267 122.129 122.820 -0.706 0.000 2.572 257 A HA 0.952 5.269 4.320 -0.005 0.000 0.295 257 A C -0.234 176.987 177.584 -0.605 0.000 1.072 257 A CA -0.496 50.969 52.037 -0.952 0.000 0.691 257 A CB 1.512 20.335 19.000 -0.295 0.000 1.291 257 A HN 0.744 nan 8.150 nan 0.000 0.404 258 G N -1.118 107.223 108.800 -0.764 0.000 2.649 258 G HA2 0.524 4.481 3.960 -0.005 0.000 0.290 258 G HA3 0.524 4.481 3.960 -0.005 0.000 0.290 258 G C -0.966 173.330 174.900 -1.007 0.000 1.426 258 G CA -0.037 44.773 45.100 -0.484 0.000 0.794 258 G HN 1.493 nan 8.290 nan 0.000 0.483 259 C N 0.943 119.907 119.300 -0.560 0.000 2.601 259 C HA 0.405 4.862 4.460 -0.005 0.000 0.409 259 C C 2.398 177.394 174.990 0.010 0.000 1.293 259 C CA 0.095 58.920 59.018 -0.322 0.000 2.101 259 C CB 0.164 27.933 27.740 0.050 0.000 2.639 259 C HN 1.198 nan 8.230 nan 0.000 0.592 260 V N 3.895 123.800 119.914 -0.014 0.000 2.828 260 V HA -0.096 4.021 4.120 -0.005 0.000 0.260 260 V C 1.776 177.824 176.094 -0.076 0.000 1.101 260 V CA 2.579 64.795 62.300 -0.141 0.000 1.123 260 V CB -1.520 30.253 31.823 -0.083 0.000 0.704 260 V HN 0.978 nan 8.190 nan 0.000 0.493 261 T N 0.548 115.103 114.554 0.002 0.000 2.867 261 T HA 0.318 4.665 4.350 -0.005 0.000 0.268 261 T C 1.249 175.971 174.700 0.036 0.000 1.057 261 T CA 1.294 63.404 62.100 0.017 0.000 1.136 261 T CB -0.778 68.113 68.868 0.038 0.000 0.874 261 T HN 1.516 nan 8.240 nan 0.000 0.466 262 G N 0.107 108.948 108.800 0.068 0.000 2.782 262 G HA2 0.231 4.188 3.960 -0.005 0.000 0.228 262 G HA3 0.231 4.188 3.960 -0.005 0.000 0.228 262 G C 0.691 175.635 174.900 0.073 0.000 1.372 262 G CA -0.345 44.808 45.100 0.088 0.000 0.862 262 G HN 1.344 nan 8.290 nan 0.000 0.547 263 G N -1.302 107.544 108.800 0.076 0.000 2.137 263 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.237 263 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.237 263 G C 0.091 175.026 174.900 0.057 0.000 1.002 263 G CA 1.331 46.473 45.100 0.070 0.000 0.702 263 G HN 1.211 nan 8.290 nan 0.000 0.515 264 E N 0.296 120.525 120.200 0.048 0.000 2.175 264 E HA 0.388 4.735 4.350 -0.005 0.000 0.278 264 E C 0.055 176.638 176.600 -0.028 0.000 0.969 264 E CA -0.639 55.779 56.400 0.029 0.000 0.796 264 E CB 1.555 31.285 29.700 0.050 0.000 1.104 264 E HN 0.427 nan 8.360 nan 0.000 0.395 265 E N 3.164 123.350 120.200 -0.023 0.000 2.360 265 E HA 0.180 4.527 4.350 -0.005 0.000 0.269 265 E C -0.734 175.795 176.600 -0.118 0.000 1.022 265 E CA 0.111 56.473 56.400 -0.062 0.000 0.887 265 E CB 0.605 30.329 29.700 0.039 0.000 0.990 265 E HN 0.382 nan 8.360 nan 0.000 0.426 266 I N 4.060 124.432 120.570 -0.329 0.000 2.569 266 I HA 0.169 4.336 4.170 -0.005 0.000 0.290 266 I C -1.308 174.750 176.117 -0.099 0.000 1.088 266 I CA -0.921 60.206 61.300 -0.289 0.000 1.047 266 I CB 1.352 38.992 38.000 -0.599 0.000 1.237 266 I HN 0.498 nan 8.210 nan 0.000 0.421 267 Y N 5.955 126.193 120.300 -0.105 0.000 2.341 267 Y HA 0.450 4.997 4.550 -0.004 0.000 0.340 267 Y C -0.275 175.674 175.900 0.082 0.000 0.997 267 Y CA -0.702 57.394 58.100 -0.006 0.000 1.149 267 Y CB 1.291 39.745 38.460 -0.011 0.000 1.171 267 Y HN 0.264 nan 8.280 nan 0.000 0.494 268 L N 5.696 127.052 121.223 0.222 0.000 2.356 268 L HA 0.594 4.931 4.340 -0.005 0.000 0.277 268 L C -1.590 175.352 176.870 0.120 0.000 0.996 268 L CA -1.193 53.769 54.840 0.204 0.000 0.822 268 L CB 1.089 43.314 42.059 0.276 0.000 1.256 268 L HN 0.473 nan 8.230 nan 0.000 0.413 269 L N 5.576 126.868 121.223 0.114 0.000 2.295 269 L HA 0.692 5.029 4.340 -0.005 0.000 0.285 269 L C 0.004 176.930 176.870 0.093 0.000 1.035 269 L CA -0.612 54.291 54.840 0.105 0.000 0.806 269 L CB 1.313 43.428 42.059 0.094 0.000 1.214 269 L HN 0.896 nan 8.230 nan 0.000 0.426 270 C N -0.659 118.713 119.300 0.121 0.000 3.321 270 C HA 0.657 5.115 4.460 -0.005 0.000 0.363 270 C C -0.388 174.733 174.990 0.218 0.000 1.705 270 C CA -0.923 58.164 59.018 0.114 0.000 1.298 270 C CB 1.856 29.633 27.740 0.061 0.000 2.086 270 C HN 0.638 nan 8.230 nan 0.000 0.438 271 D N 0.306 120.811 120.400 0.175 0.000 2.432 271 D HA 0.389 5.026 4.640 -0.005 0.000 0.258 271 D C -0.449 175.948 176.300 0.161 0.000 1.146 271 D CA -0.180 53.975 54.000 0.258 0.000 1.015 271 D CB 0.663 41.545 40.800 0.138 0.000 1.107 271 D HN 0.690 nan 8.370 nan 0.000 0.529 272 K N 0.435 120.896 120.400 0.101 0.000 2.511 272 K HA 0.146 4.463 4.320 -0.005 0.000 0.277 272 K C -0.740 175.762 176.600 -0.163 0.000 1.025 272 K CA 0.256 56.384 56.287 -0.265 0.000 1.112 272 K CB -0.267 32.120 32.500 -0.188 0.000 0.859 272 K HN 0.265 nan 8.250 nan 0.000 0.485 273 V N 0.667 120.453 119.914 -0.213 0.000 3.181 273 V HA 0.498 4.615 4.120 -0.005 0.000 0.308 273 V C -1.371 174.648 176.094 -0.125 0.000 1.214 273 V CA -1.032 61.195 62.300 -0.121 0.000 1.053 273 V CB 2.096 33.872 31.823 -0.078 0.000 1.069 273 V HN 0.734 nan 8.190 nan 0.000 0.441 274 Q N 1.104 120.860 119.800 -0.073 0.000 2.341 274 Q HA 0.381 4.718 4.340 -0.005 0.000 0.268 274 Q C 0.470 176.458 176.000 -0.019 0.000 1.013 274 Q CA -0.631 55.137 55.803 -0.059 0.000 0.798 274 Q CB 2.154 30.863 28.738 -0.048 0.000 1.253 274 Q HN 0.908 nan 8.270 nan 0.000 0.457 275 K N 0.957 121.348 120.400 -0.015 0.000 2.448 275 K HA -0.231 4.086 4.320 -0.005 0.000 0.200 275 K C 0.082 176.712 176.600 0.051 0.000 1.045 275 K CA 1.533 57.842 56.287 0.037 0.000 0.933 275 K CB 0.221 32.734 32.500 0.023 0.000 0.755 275 K HN 0.435 nan 8.250 nan 0.000 0.481 276 D N 0.277 120.686 120.400 0.015 0.000 2.449 276 D HA -0.008 4.629 4.640 -0.005 0.000 0.210 276 D C -0.227 176.067 176.300 -0.010 0.000 1.094 276 D CA 0.466 54.467 54.000 0.001 0.000 0.846 276 D CB 0.415 41.209 40.800 -0.011 0.000 1.003 276 D HN 0.235 nan 8.370 nan 0.000 0.504 277 D N 0.567 120.964 120.400 -0.005 0.000 3.010 277 D HA 0.243 4.880 4.640 -0.005 0.000 0.347 277 D C -1.051 175.250 176.300 0.001 0.000 1.340 277 D CA -0.281 53.711 54.000 -0.015 0.000 0.858 277 D CB 0.113 40.899 40.800 -0.024 0.000 1.111 277 D HN -0.120 nan 8.370 nan 0.000 0.482 278 I N 0.994 121.584 120.570 0.034 0.000 2.913 278 I HA 0.440 4.607 4.170 -0.005 0.000 0.302 278 I C -1.881 174.319 176.117 0.139 0.000 1.246 278 I CA -0.469 60.877 61.300 0.078 0.000 1.010 278 I CB 1.850 39.907 38.000 0.095 0.000 1.259 278 I HN 0.203 nan 8.210 nan 0.000 0.434 279 Q N 5.988 125.883 119.800 0.158 0.000 2.472 279 Q HA 0.631 4.968 4.340 -0.005 0.000 0.281 279 Q C -1.882 174.224 176.000 0.177 0.000 0.997 279 Q CA -0.875 55.054 55.803 0.210 0.000 0.828 279 Q CB 2.084 30.907 28.738 0.142 0.000 1.443 279 Q HN 0.537 nan 8.270 nan 0.000 0.390 280 I N 1.650 122.329 120.570 0.182 0.000 2.330 280 I HA 0.474 4.642 4.170 -0.005 0.000 0.289 280 I C -0.294 175.718 176.117 -0.176 0.000 1.001 280 I CA -0.594 60.631 61.300 -0.125 0.000 1.193 280 I CB 1.334 39.054 38.000 -0.466 0.000 1.345 280 I HN 0.502 nan 8.210 nan 0.000 0.461 281 R N 5.903 126.193 120.500 -0.350 0.000 2.445 281 R HA 0.579 4.917 4.340 -0.005 0.000 0.308 281 R C -1.597 174.412 176.300 -0.485 0.000 0.961 281 R CA -0.536 55.181 56.100 -0.639 0.000 0.862 281 R CB 1.305 31.204 30.300 -0.668 0.000 1.144 281 R HN 0.324 nan 8.270 nan 0.000 0.447 282 F N 4.635 124.325 119.950 -0.434 0.000 2.443 282 F HA 0.398 4.923 4.527 -0.004 0.000 0.335 282 F C -0.333 175.362 175.800 -0.174 0.000 1.104 282 F CA -0.338 57.538 58.000 -0.206 0.000 1.013 282 F CB 1.338 40.288 39.000 -0.084 0.000 1.136 282 F HN 0.450 nan 8.300 nan 0.000 0.470 283 Y N -0.167 120.233 120.300 0.166 0.000 2.625 283 Y HA 0.740 5.287 4.550 -0.004 0.000 0.338 283 Y C -1.582 174.590 175.900 0.454 0.000 1.123 283 Y CA -1.581 56.619 58.100 0.168 0.000 1.046 283 Y CB 1.586 40.061 38.460 0.024 0.000 1.299 283 Y HN 0.621 nan 8.280 nan 0.000 0.464 284 E N 1.120 121.750 120.200 0.716 0.000 2.290 284 E HA 0.316 4.664 4.350 -0.005 0.000 0.274 284 E C -1.799 175.102 176.600 0.501 0.000 0.889 284 E CA -0.725 56.015 56.400 0.568 0.000 0.760 284 E CB 1.791 31.833 29.700 0.570 0.000 1.206 284 E HN 0.829 nan 8.360 nan 0.000 0.419 285 E N 3.549 123.997 120.200 0.414 0.000 1.986 285 E HA 0.107 4.454 4.350 -0.005 0.000 0.264 285 E C -0.344 176.386 176.600 0.216 0.000 1.023 285 E CA -0.417 56.164 56.400 0.302 0.000 0.834 285 E CB 0.873 30.748 29.700 0.293 0.000 1.111 285 E HN 0.376 nan 8.360 nan 0.000 0.417 286 E N 1.635 121.950 120.200 0.192 0.000 3.136 286 E HA -0.002 4.346 4.350 -0.005 0.000 0.271 286 E C 0.972 177.635 176.600 0.106 0.000 1.454 286 E CA 0.140 56.623 56.400 0.138 0.000 1.194 286 E CB 0.527 30.302 29.700 0.124 0.000 1.175 286 E HN 0.440 nan 8.360 nan 0.000 0.726 287 E N 0.514 120.762 120.200 0.080 0.000 2.028 287 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 287 E C 1.089 177.725 176.600 0.060 0.000 0.988 287 E CA 0.577 57.016 56.400 0.064 0.000 0.799 287 E CB -0.092 29.637 29.700 0.049 0.000 0.755 287 E HN 0.379 nan 8.360 nan 0.000 0.447 288 N N 0.281 119.017 118.700 0.059 0.000 2.683 288 N HA 0.030 4.767 4.740 -0.005 0.000 0.256 288 N C -0.632 174.916 175.510 0.063 0.000 1.270 288 N CA 0.039 53.121 53.050 0.053 0.000 0.954 288 N CB -0.156 38.359 38.487 0.048 0.000 1.289 288 N HN 0.188 nan 8.380 nan 0.000 0.508 289 G N 0.359 109.201 108.800 0.071 0.000 3.144 289 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.247 289 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.247 289 G C 0.366 175.327 174.900 0.101 0.000 0.899 289 G CA -0.423 44.723 45.100 0.076 0.000 0.822 289 G HN 0.501 nan 8.290 nan 0.000 0.362 290 G N 0.549 109.431 108.800 0.135 0.000 2.198 290 G HA2 0.374 4.332 3.960 -0.005 0.000 0.280 290 G HA3 0.374 4.332 3.960 -0.005 0.000 0.280 290 G C 1.250 176.252 174.900 0.170 0.000 0.954 290 G CA 0.647 45.862 45.100 0.192 0.000 1.281 290 G HN 1.891 nan 8.290 nan 0.000 0.373 291 V N 4.534 124.552 119.914 0.172 0.000 3.650 291 V HA 0.329 4.447 4.120 -0.005 0.000 0.271 291 V C 0.713 176.907 176.094 0.167 0.000 1.281 291 V CA -0.656 61.723 62.300 0.132 0.000 1.120 291 V CB -0.454 31.431 31.823 0.104 0.000 0.856 291 V HN 0.639 nan 8.190 nan 0.000 0.443 292 W N 2.949 124.314 121.300 0.108 0.000 2.272 292 W HA 0.524 5.181 4.660 -0.004 0.000 0.318 292 W C 0.019 176.638 176.519 0.167 0.000 1.255 292 W CA -0.240 57.173 57.345 0.114 0.000 1.200 292 W CB 0.559 30.072 29.460 0.088 0.000 1.170 292 W HN 0.490 nan 8.180 nan 0.000 0.549 293 E N 4.432 123.861 120.200 -1.285 0.000 2.392 293 E HA 0.800 5.148 4.350 -0.005 0.000 0.279 293 E C -0.800 175.007 176.600 -1.322 0.000 0.964 293 E CA -1.320 54.362 56.400 -1.196 0.000 0.777 293 E CB 1.560 30.986 29.700 -0.456 0.000 1.249 293 E HN 0.577 nan 8.360 nan 0.000 0.449 294 G N 0.638 108.865 108.800 -0.955 0.000 2.690 294 G HA2 0.663 4.620 3.960 -0.005 0.000 0.291 294 G HA3 0.663 4.620 3.960 -0.005 0.000 0.291 294 G C -1.803 172.948 174.900 -0.248 0.000 1.403 294 G CA -0.779 44.137 45.100 -0.308 0.000 0.864 294 G HN 0.252 nan 8.290 nan 0.000 0.480 295 F N -0.109 119.884 119.950 0.072 0.000 2.563 295 F HA 0.638 5.162 4.527 -0.005 0.000 0.316 295 F C 0.884 176.808 175.800 0.206 0.000 1.076 295 F CA -0.803 57.277 58.000 0.133 0.000 0.921 295 F CB 2.242 41.249 39.000 0.012 0.000 1.209 295 F HN 0.688 nan 8.300 nan 0.000 0.462 296 G N 0.752 109.805 108.800 0.422 0.000 2.380 296 G HA2 0.276 4.233 3.960 -0.005 0.000 0.242 296 G HA3 0.276 4.233 3.960 -0.005 0.000 0.242 296 G C -1.001 174.194 174.900 0.493 0.000 1.298 296 G CA -0.216 45.191 45.100 0.512 0.000 0.878 296 G HN 0.642 nan 8.290 nan 0.000 0.542 297 D N 1.063 121.759 120.400 0.494 0.000 2.249 297 D HA 0.579 5.217 4.640 -0.005 0.000 0.246 297 D C -0.306 176.276 176.300 0.469 0.000 1.114 297 D CA -0.337 53.852 54.000 0.315 0.000 0.854 297 D CB 0.299 41.229 40.800 0.217 0.000 1.132 297 D HN 0.376 nan 8.370 nan 0.000 0.461 298 F N 0.908 120.939 119.950 0.136 0.000 2.740 298 F HA 0.347 4.871 4.527 -0.005 0.000 0.312 298 F C -1.040 174.798 175.800 0.064 0.000 1.121 298 F CA -1.168 56.901 58.000 0.114 0.000 0.977 298 F CB 0.245 39.338 39.000 0.155 0.000 1.265 298 F HN 0.202 nan 8.300 nan 0.000 0.443 299 S N 1.575 117.436 115.700 0.268 0.000 2.681 299 S HA 0.647 5.115 4.470 -0.005 0.000 0.270 299 S C -2.107 172.658 174.600 0.275 0.000 1.209 299 S CA -1.305 56.983 58.200 0.146 0.000 0.988 299 S CB 1.450 64.711 63.200 0.102 0.000 1.006 299 S HN 0.570 nan 8.310 nan 0.000 0.558 300 P HA 0.032 nan 4.420 nan 0.000 0.225 300 P C 1.219 178.595 177.300 0.126 0.000 1.156 300 P CA 1.081 64.281 63.100 0.167 0.000 0.787 300 P CB -0.245 31.504 31.700 0.081 0.000 0.802 301 T N -3.980 110.635 114.554 0.101 0.000 3.051 301 T HA -0.092 4.255 4.350 -0.005 0.000 0.269 301 T C 1.095 175.841 174.700 0.078 0.000 1.127 301 T CA 0.970 63.115 62.100 0.075 0.000 1.107 301 T CB -0.736 68.170 68.868 0.062 0.000 0.898 301 T HN 0.058 nan 8.240 nan 0.000 0.517 302 D N 1.130 121.593 120.400 0.105 0.000 2.340 302 D HA 0.123 4.760 4.640 -0.005 0.000 0.220 302 D C 0.062 176.352 176.300 -0.016 0.000 1.039 302 D CA 0.157 54.187 54.000 0.051 0.000 0.866 302 D CB 0.306 41.167 40.800 0.102 0.000 0.913 302 D HN 0.327 nan 8.370 nan 0.000 0.523 303 V N 1.711 121.639 119.914 0.024 0.000 2.348 303 V HA 0.066 4.183 4.120 -0.005 0.000 0.270 303 V C -0.064 176.053 176.094 0.037 0.000 1.037 303 V CA -0.752 61.543 62.300 -0.008 0.000 0.872 303 V CB 0.756 32.582 31.823 0.006 0.000 1.002 303 V HN 0.063 nan 8.190 nan 0.000 0.464 304 H N 6.835 125.874 119.070 -0.052 0.000 2.800 304 H HA 0.302 4.856 4.556 -0.004 0.000 0.291 304 H C 0.919 176.252 175.328 0.009 0.000 1.076 304 H CA -0.310 55.729 56.048 -0.015 0.000 1.452 304 H CB 0.197 29.954 29.762 -0.008 0.000 1.461 304 H HN 0.511 nan 8.280 nan 0.000 0.488 305 R N 4.487 124.742 120.500 -0.408 0.000 3.358 305 R HA -0.322 4.016 4.340 -0.005 0.000 0.248 305 R C 0.290 176.436 176.300 -0.257 0.000 0.981 305 R CA 1.238 57.146 56.100 -0.319 0.000 0.662 305 R CB -2.230 27.841 30.300 -0.382 0.000 1.037 305 R HN 1.050 nan 8.270 nan 0.000 0.460 306 Q N -3.416 116.238 119.800 -0.242 0.000 2.284 306 Q HA -0.271 4.067 4.340 -0.005 0.000 0.205 306 Q C 0.218 175.959 176.000 -0.431 0.000 0.682 306 Q CA 1.980 57.572 55.803 -0.352 0.000 1.401 306 Q CB -1.328 27.108 28.738 -0.503 0.000 1.643 306 Q HN 0.448 nan 8.270 nan 0.000 0.717 307 F N -0.867 119.066 119.950 -0.029 0.000 2.682 307 F HA 0.534 5.059 4.527 -0.004 0.000 0.308 307 F C 0.794 176.609 175.800 0.025 0.000 1.093 307 F CA 0.489 58.489 58.000 0.001 0.000 1.244 307 F CB 1.243 40.249 39.000 0.011 0.000 1.052 307 F HN 0.132 nan 8.300 nan 0.000 0.573 308 A N 0.297 123.221 122.820 0.173 0.000 2.574 308 A HA 0.778 5.096 4.320 -0.005 0.000 0.297 308 A C -1.312 176.268 177.584 -0.005 0.000 1.062 308 A CA -0.429 51.671 52.037 0.106 0.000 0.686 308 A CB 1.207 20.295 19.000 0.146 0.000 1.285 308 A HN 0.062 nan 8.150 nan 0.000 0.403 309 I N 1.531 122.054 120.570 -0.077 0.000 2.533 309 I HA 0.539 4.707 4.170 -0.005 0.000 0.290 309 I C -0.598 175.421 176.117 -0.163 0.000 1.056 309 I CA -1.124 60.052 61.300 -0.207 0.000 1.057 309 I CB 2.166 39.936 38.000 -0.382 0.000 1.240 309 I HN 0.538 nan 8.210 nan 0.000 0.423 310 V N 7.089 126.852 119.914 -0.251 0.000 2.357 310 V HA 0.706 4.823 4.120 -0.005 0.000 0.284 310 V C -0.992 175.083 176.094 -0.032 0.000 1.018 310 V CA -0.110 62.021 62.300 -0.282 0.000 0.841 310 V CB 0.986 32.415 31.823 -0.656 0.000 0.991 310 V HN 0.669 nan 8.190 nan 0.000 0.437 311 F N 3.595 123.493 119.950 -0.086 0.000 2.764 311 F HA 0.784 5.309 4.527 -0.004 0.000 0.347 311 F C -0.667 175.218 175.800 0.141 0.000 1.151 311 F CA -1.313 56.731 58.000 0.073 0.000 1.021 311 F CB 1.646 40.722 39.000 0.127 0.000 1.438 311 F HN 0.289 nan 8.300 nan 0.000 0.516 312 K N 1.395 121.960 120.400 0.276 0.000 2.292 312 K HA 0.348 4.665 4.320 -0.005 0.000 0.257 312 K C -0.840 175.925 176.600 0.275 0.000 0.940 312 K CA -0.746 55.614 56.287 0.122 0.000 0.811 312 K CB 2.058 34.644 32.500 0.143 0.000 1.120 312 K HN 0.887 nan 8.250 nan 0.000 0.428 313 T N 0.929 115.548 114.554 0.108 0.000 2.946 313 T HA 0.128 4.475 4.350 -0.005 0.000 0.311 313 T C -2.028 172.714 174.700 0.069 0.000 1.063 313 T CA -1.113 61.031 62.100 0.073 0.000 1.139 313 T CB 0.269 69.109 68.868 -0.047 0.000 0.994 313 T HN 0.321 nan 8.240 nan 0.000 0.547 314 P HA 0.263 nan 4.420 nan 0.000 0.286 314 P C -0.395 176.968 177.300 0.105 0.000 1.261 314 P CA -0.872 62.279 63.100 0.084 0.000 0.821 314 P CB 0.878 32.644 31.700 0.110 0.000 1.013 315 K N 2.861 123.326 120.400 0.109 0.000 2.451 315 K HA -0.031 4.286 4.320 -0.005 0.000 0.280 315 K C -0.268 176.362 176.600 0.050 0.000 1.020 315 K CA -0.125 56.194 56.287 0.054 0.000 1.008 315 K CB -0.073 32.454 32.500 0.044 0.000 0.917 315 K HN 0.378 nan 8.250 nan 0.000 0.478 316 Y N 4.038 124.080 120.300 -0.430 0.000 2.357 316 Y HA -0.060 4.487 4.550 -0.005 0.000 0.340 316 Y C 1.322 176.904 175.900 -0.529 0.000 1.260 316 Y CA -0.019 57.620 58.100 -0.768 0.000 1.425 316 Y CB 0.897 38.517 38.460 -1.400 0.000 1.326 316 Y HN 0.705 nan 8.280 nan 0.000 0.580 317 K N 0.670 120.106 120.400 -1.607 0.000 2.032 317 K HA -0.171 4.146 4.320 -0.005 0.000 0.209 317 K C -0.165 175.955 176.600 -0.800 0.000 1.048 317 K CA 1.987 57.586 56.287 -1.146 0.000 0.927 317 K CB -0.137 31.475 32.500 -1.480 0.000 0.712 317 K HN 0.508 nan 8.250 nan 0.000 0.441 318 D N 1.347 121.136 120.400 -1.018 0.000 2.464 318 D HA 0.062 4.699 4.640 -0.005 0.000 0.243 318 D C 0.296 176.458 176.300 -0.230 0.000 1.104 318 D CA -0.737 52.986 54.000 -0.462 0.000 0.883 318 D CB 1.823 42.410 40.800 -0.355 0.000 1.050 318 D HN 0.103 nan 8.370 nan 0.000 0.524 319 V N 1.354 121.173 119.914 -0.157 0.000 3.602 319 V HA 0.245 4.362 4.120 -0.005 0.000 0.289 319 V C 0.438 176.512 176.094 -0.033 0.000 1.265 319 V CA 0.448 62.708 62.300 -0.067 0.000 1.202 319 V CB -1.074 30.714 31.823 -0.058 0.000 1.012 319 V HN 0.401 nan 8.190 nan 0.000 0.431 320 N N 0.531 119.206 118.700 -0.041 0.000 2.159 320 N HA 0.378 5.115 4.740 -0.005 0.000 0.217 320 N C 0.611 176.118 175.510 -0.005 0.000 1.223 320 N CA -0.229 52.808 53.050 -0.022 0.000 0.896 320 N CB 0.654 39.120 38.487 -0.034 0.000 1.064 320 N HN 0.719 nan 8.380 nan 0.000 0.518 321 I N -0.669 119.908 120.570 0.012 0.000 3.045 321 I HA 0.035 4.202 4.170 -0.005 0.000 0.288 321 I C 1.061 177.196 176.117 0.030 0.000 1.238 321 I CA 0.226 61.544 61.300 0.031 0.000 1.396 321 I CB 0.741 38.786 38.000 0.076 0.000 1.355 321 I HN -0.047 nan 8.210 nan 0.000 0.601 322 T N -0.345 114.224 114.554 0.024 0.000 2.985 322 T HA 0.282 4.629 4.350 -0.005 0.000 0.254 322 T C 0.461 175.174 174.700 0.023 0.000 1.021 322 T CA -0.205 61.908 62.100 0.021 0.000 0.957 322 T CB 0.126 69.001 68.868 0.012 0.000 1.047 322 T HN 0.615 nan 8.240 nan 0.000 0.511 323 K N 1.988 122.403 120.400 0.025 0.000 2.375 323 K HA 0.536 4.854 4.320 -0.005 0.000 0.249 323 K C -3.157 173.458 176.600 0.025 0.000 0.942 323 K CA -2.414 53.885 56.287 0.020 0.000 0.806 323 K CB 2.085 34.592 32.500 0.011 0.000 1.227 323 K HN -0.098 nan 8.250 nan 0.000 0.430 324 P HA -0.012 nan 4.420 nan 0.000 0.266 324 P C -1.434 175.853 177.300 -0.021 0.000 1.193 324 P CA 0.118 63.230 63.100 0.021 0.000 0.770 324 P CB 0.497 32.210 31.700 0.022 0.000 0.836 325 A N 1.913 124.691 122.820 -0.070 0.000 2.310 325 A HA 0.473 4.790 4.320 -0.005 0.000 0.304 325 A C 0.066 177.573 177.584 -0.128 0.000 1.231 325 A CA -0.406 51.563 52.037 -0.113 0.000 0.799 325 A CB 0.543 19.396 19.000 -0.245 0.000 1.162 325 A HN 0.397 nan 8.150 nan 0.000 0.486 326 S N 1.995 117.628 115.700 -0.112 0.000 2.523 326 S HA 0.605 5.072 4.470 -0.005 0.000 0.275 326 S C 0.264 174.749 174.600 -0.192 0.000 1.281 326 S CA 0.267 58.369 58.200 -0.164 0.000 1.050 326 S CB 0.250 63.340 63.200 -0.184 0.000 0.937 326 S HN 1.912 nan 8.310 nan 0.000 0.492 327 V N 2.693 122.480 119.914 -0.210 0.000 3.076 327 V HA 0.828 4.945 4.120 -0.005 0.000 0.311 327 V C -1.668 174.159 176.094 -0.445 0.000 1.346 327 V CA -1.043 61.129 62.300 -0.213 0.000 1.056 327 V CB 1.208 33.142 31.823 0.185 0.000 1.093 327 V HN 0.697 nan 8.190 nan 0.000 0.468 328 F N -0.048 119.788 119.950 -0.190 0.000 2.546 328 F HA 0.865 5.389 4.527 -0.004 0.000 0.320 328 F C -0.089 175.465 175.800 -0.410 0.000 1.076 328 F CA -0.821 56.949 58.000 -0.384 0.000 0.928 328 F CB 2.256 40.779 39.000 -0.794 0.000 1.189 328 F HN 0.499 nan 8.300 nan 0.000 0.465 329 V N 1.829 121.677 119.914 -0.109 0.000 2.628 329 V HA 0.736 4.854 4.120 -0.005 0.000 0.306 329 V C -0.876 175.080 176.094 -0.231 0.000 1.045 329 V CA -0.812 61.218 62.300 -0.449 0.000 0.905 329 V CB 1.429 32.860 31.823 -0.653 0.000 0.997 329 V HN 0.807 nan 8.190 nan 0.000 0.436 330 Q N 3.082 122.731 119.800 -0.251 0.000 2.435 330 Q HA 0.626 4.964 4.340 -0.005 0.000 0.282 330 Q C -2.137 173.771 176.000 -0.153 0.000 1.020 330 Q CA -1.037 54.694 55.803 -0.121 0.000 0.820 330 Q CB 2.368 31.114 28.738 0.013 0.000 1.436 330 Q HN 0.455 nan 8.270 nan 0.000 0.395 331 L N 2.035 123.197 121.223 -0.103 0.000 2.305 331 L HA 0.521 4.858 4.340 -0.005 0.000 0.281 331 L C -0.314 176.527 176.870 -0.048 0.000 1.085 331 L CA 0.385 55.176 54.840 -0.080 0.000 0.813 331 L CB 1.035 43.059 42.059 -0.059 0.000 1.157 331 L HN 0.790 nan 8.230 nan 0.000 0.436 332 R N 3.400 123.888 120.500 -0.021 0.000 2.538 332 R HA 0.349 4.686 4.340 -0.005 0.000 0.292 332 R C -0.507 175.796 176.300 0.006 0.000 1.008 332 R CA -0.761 55.336 56.100 -0.007 0.000 0.896 332 R CB 1.383 31.693 30.300 0.017 0.000 1.187 332 R HN 0.584 nan 8.270 nan 0.000 0.440 333 R N 3.332 123.821 120.500 -0.019 0.000 2.370 333 R HA 0.004 4.341 4.340 -0.005 0.000 0.309 333 R C 0.813 177.098 176.300 -0.024 0.000 1.059 333 R CA 0.238 56.323 56.100 -0.026 0.000 0.981 333 R CB 0.810 31.079 30.300 -0.051 0.000 0.972 333 R HN 0.611 nan 8.270 nan 0.000 0.437 334 K N 1.908 122.295 120.400 -0.021 0.000 2.442 334 K HA -0.113 4.205 4.320 -0.005 0.000 0.198 334 K C 1.544 178.118 176.600 -0.043 0.000 1.042 334 K CA 1.437 57.704 56.287 -0.033 0.000 0.958 334 K CB 0.254 32.726 32.500 -0.047 0.000 0.766 334 K HN 0.651 nan 8.250 nan 0.000 0.474 335 S N 1.141 116.814 115.700 -0.045 0.000 2.315 335 S HA -0.104 4.364 4.470 -0.005 0.000 0.211 335 S C 1.307 175.874 174.600 -0.056 0.000 1.029 335 S CA 1.001 59.172 58.200 -0.048 0.000 0.956 335 S CB -0.277 62.894 63.200 -0.049 0.000 0.918 335 S HN 0.427 nan 8.310 nan 0.000 0.470 336 D N 1.570 121.925 120.400 -0.074 0.000 2.358 336 D HA 0.189 4.826 4.640 -0.005 0.000 0.224 336 D C 0.666 176.920 176.300 -0.076 0.000 1.123 336 D CA -0.272 53.674 54.000 -0.090 0.000 0.833 336 D CB -0.903 39.807 40.800 -0.150 0.000 0.946 336 D HN 0.514 nan 8.370 nan 0.000 0.505 337 L N -0.567 120.621 121.223 -0.057 0.000 3.851 337 L HA -0.272 4.065 4.340 -0.005 0.000 0.438 337 L C 0.031 176.868 176.870 -0.055 0.000 1.171 337 L CA 0.497 55.310 54.840 -0.045 0.000 0.895 337 L CB -1.578 40.458 42.059 -0.039 0.000 1.800 337 L HN 0.121 nan 8.230 nan 0.000 0.960 338 E N 0.525 120.685 120.200 -0.067 0.000 2.266 338 E HA 0.492 4.839 4.350 -0.005 0.000 0.277 338 E C 0.465 177.030 176.600 -0.059 0.000 1.018 338 E CA 0.153 56.509 56.400 -0.073 0.000 0.840 338 E CB 1.116 30.758 29.700 -0.096 0.000 1.082 338 E HN 0.237 nan 8.360 nan 0.000 0.395 339 T N 0.056 114.575 114.554 -0.058 0.000 2.905 339 T HA 0.719 5.066 4.350 -0.005 0.000 0.283 339 T C -0.031 174.642 174.700 -0.045 0.000 1.031 339 T CA -0.520 61.550 62.100 -0.051 0.000 1.002 339 T CB 1.153 69.986 68.868 -0.059 0.000 1.200 339 T HN 0.390 nan 8.240 nan 0.000 0.560 340 S N -0.267 115.409 115.700 -0.040 0.000 2.718 340 S HA 0.569 5.037 4.470 -0.005 0.000 0.300 340 S C -0.218 174.361 174.600 -0.035 0.000 1.117 340 S CA -0.787 57.393 58.200 -0.034 0.000 1.002 340 S CB 0.910 64.092 63.200 -0.031 0.000 1.092 340 S HN 0.871 nan 8.310 nan 0.000 0.542 341 E N 2.808 122.989 120.200 -0.032 0.000 2.585 341 E HA 0.158 4.505 4.350 -0.005 0.000 0.252 341 E C -2.016 174.554 176.600 -0.050 0.000 0.981 341 E CA -1.100 55.275 56.400 -0.043 0.000 0.943 341 E CB 0.185 29.867 29.700 -0.029 0.000 0.923 341 E HN 0.433 nan 8.360 nan 0.000 0.486 342 P HA -0.031 nan 4.420 nan 0.000 0.266 342 P C -0.888 176.379 177.300 -0.055 0.000 1.195 342 P CA 0.245 63.282 63.100 -0.104 0.000 0.768 342 P CB 0.646 32.163 31.700 -0.305 0.000 0.838 343 K N 4.022 124.466 120.400 0.073 0.000 2.292 343 K HA 0.422 4.739 4.320 -0.005 0.000 0.257 343 K C -2.449 174.357 176.600 0.344 0.000 0.940 343 K CA -2.720 53.667 56.287 0.166 0.000 0.811 343 K CB 1.805 34.351 32.500 0.076 0.000 1.120 343 K HN 0.302 nan 8.250 nan 0.000 0.428 344 P HA 0.050 nan 4.420 nan 0.000 0.271 344 P C -1.212 176.138 177.300 0.084 0.000 1.220 344 P CA -0.007 63.156 63.100 0.105 0.000 0.768 344 P CB 0.262 31.989 31.700 0.044 0.000 0.848 345 F N 4.947 124.814 119.950 -0.139 0.000 2.539 345 F HA 0.447 4.972 4.527 -0.004 0.000 0.318 345 F C -1.537 174.128 175.800 -0.224 0.000 1.135 345 F CA -1.366 56.569 58.000 -0.109 0.000 0.915 345 F CB 1.581 40.602 39.000 0.035 0.000 1.176 345 F HN 0.097 nan 8.300 nan 0.000 0.440 346 L N 7.178 127.985 121.223 -0.693 0.000 2.289 346 L HA 0.457 4.794 4.340 -0.005 0.000 0.285 346 L C -1.742 174.758 176.870 -0.617 0.000 1.049 346 L CA -0.390 54.161 54.840 -0.482 0.000 0.804 346 L CB 0.713 42.590 42.059 -0.304 0.000 1.195 346 L HN 0.631 nan 8.230 nan 0.000 0.428 347 Y N 5.306 125.432 120.300 -0.291 0.000 2.331 347 Y HA 0.451 4.998 4.550 -0.005 0.000 0.338 347 Y C -0.703 175.031 175.900 -0.276 0.000 0.976 347 Y CA -0.642 57.237 58.100 -0.369 0.000 1.137 347 Y CB 1.128 39.243 38.460 -0.575 0.000 1.172 347 Y HN 0.625 nan 8.280 nan 0.000 0.478 348 Y N 2.421 122.759 120.300 0.064 0.000 2.468 348 Y HA 0.712 5.259 4.550 -0.004 0.000 0.342 348 Y C -2.934 172.983 175.900 0.027 0.000 1.021 348 Y CA -3.848 54.255 58.100 0.006 0.000 1.079 348 Y CB 0.605 39.046 38.460 -0.031 0.000 1.226 348 Y HN 0.395 nan 8.280 nan 0.000 0.460 349 P HA -0.092 nan 4.420 nan 0.000 0.266 349 P C -0.353 177.064 177.300 0.196 0.000 1.186 349 P CA 0.233 63.425 63.100 0.153 0.000 0.767 349 P CB 0.614 32.372 31.700 0.096 0.000 0.820 350 E N 0.000 120.273 120.200 0.121 0.000 2.725 350 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 350 E CA 0.000 56.467 56.400 0.112 0.000 0.976 350 E CB 0.000 29.740 29.700 0.067 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440