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 2p4m_1_C DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.320 176.300 0.033 0.000 1.140 5 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N 0.788 116.536 115.700 0.080 0.000 2.349 6 S HA 0.517 4.987 4.470 0.000 0.000 0.167 6 S C 1.711 176.340 174.600 0.048 0.000 1.027 6 S CA 1.964 60.198 58.200 0.056 0.000 1.284 6 S CB -0.624 nan 63.200 nan 0.000 0.774 6 S HN 2.375 nan 8.310 nan 0.000 0.448 7 V N -0.860 119.088 119.914 0.057 0.000 3.608 7 V HA 0.456 4.576 4.120 0.000 0.000 0.269 7 V C 0.374 176.449 176.094 -0.031 0.000 1.245 7 V CA -0.157 62.156 62.300 0.021 0.000 1.138 7 V CB -0.609 31.243 31.823 0.048 0.000 0.841 7 V HN 0.442 nan 8.190 nan 0.000 0.451 8 I N 2.248 122.828 120.570 0.017 0.000 2.330 8 I HA 0.690 4.860 4.170 0.000 0.000 0.289 8 I C 0.673 176.861 176.117 0.117 0.000 1.001 8 I CA -0.334 60.953 61.300 -0.021 0.000 1.193 8 I CB 1.281 39.261 38.000 -0.034 0.000 1.345 8 I HN 0.202 nan 8.210 nan 0.000 0.461 9 A N 3.863 126.707 122.820 0.041 0.000 2.287 9 A HA 0.366 4.686 4.320 0.000 0.000 0.273 9 A C 1.372 179.086 177.584 0.217 0.000 1.091 9 A CA -0.041 52.057 52.037 0.102 0.000 0.817 9 A CB 0.309 19.327 19.000 0.030 0.000 1.069 9 A HN 0.835 nan 8.150 nan 0.000 0.492 10 T N -1.822 112.853 114.554 0.201 0.000 2.962 10 T HA 0.008 4.358 4.350 0.000 0.000 0.270 10 T C 0.607 175.431 174.700 0.207 0.000 1.088 10 T CA 1.586 63.839 62.100 0.255 0.000 1.127 10 T CB -0.135 68.807 68.868 0.124 0.000 0.883 10 T HN 0.627 nan 8.240 nan 0.000 0.493 11 Q N 0.284 120.176 119.800 0.154 0.000 2.309 11 Q HA 0.667 5.007 4.340 0.000 0.000 0.270 11 Q C -1.327 174.765 176.000 0.154 0.000 1.023 11 Q CA -0.425 55.475 55.803 0.162 0.000 0.758 11 Q CB 1.479 30.287 28.738 0.116 0.000 1.247 11 Q HN 0.422 nan 8.270 nan 0.000 0.455 12 M N 1.670 121.423 119.600 0.255 0.000 2.619 12 M HA 0.571 5.051 4.480 0.000 0.000 0.297 12 M C -0.464 176.061 176.300 0.374 0.000 1.229 12 M CA -0.907 54.543 55.300 0.251 0.000 0.860 12 M CB 2.676 35.386 32.600 0.183 0.000 1.741 12 M HN 0.769 nan 8.290 nan 0.000 0.462 13 T N -1.119 113.581 114.554 0.244 0.000 2.948 13 T HA 0.829 5.179 4.350 0.000 0.000 0.285 13 T C -1.036 173.857 174.700 0.321 0.000 1.019 13 T CA -0.547 61.661 62.100 0.181 0.000 1.013 13 T CB 1.565 70.450 68.868 0.029 0.000 1.117 13 T HN 0.687 nan 8.240 nan 0.000 0.533 14 Y N -2.094 118.246 120.300 0.066 0.000 2.609 14 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 14 Y C -1.321 174.512 175.900 -0.112 0.000 1.129 14 Y CA -1.434 56.653 58.100 -0.021 0.000 1.040 14 Y CB 1.528 39.956 38.460 -0.053 0.000 1.310 14 Y HN 0.675 nan 8.280 nan 0.000 0.460 15 K N 2.163 122.555 120.400 -0.014 0.000 2.345 15 K HA 0.676 4.996 4.320 0.000 0.000 0.255 15 K C -1.669 174.832 176.600 -0.166 0.000 0.934 15 K CA -1.060 55.128 56.287 -0.165 0.000 0.801 15 K CB 2.774 35.146 32.500 -0.214 0.000 1.137 15 K HN 0.584 nan 8.250 nan 0.000 0.424 16 V N 3.813 123.631 119.914 -0.161 0.000 2.398 16 V HA 0.326 4.446 4.120 0.000 0.000 0.286 16 V C -1.088 174.838 176.094 -0.280 0.000 1.026 16 V CA -0.810 61.483 62.300 -0.011 0.000 0.868 16 V CB 0.507 32.474 31.823 0.239 0.000 0.982 16 V HN 0.615 nan 8.190 nan 0.000 0.443 17 Y N 4.959 125.284 120.300 0.041 0.000 2.388 17 Y HA 0.654 5.204 4.550 0.000 0.000 0.328 17 Y C 0.092 176.059 175.900 0.113 0.000 0.963 17 Y CA -0.438 57.698 58.100 0.059 0.000 1.240 17 Y CB 1.713 40.180 38.460 0.012 0.000 1.118 17 Y HN 0.629 nan 8.280 nan 0.000 0.484 18 M N 4.139 123.892 119.600 0.254 0.000 2.383 18 M HA 0.711 5.191 4.480 0.000 0.000 0.325 18 M C -0.968 175.385 176.300 0.089 0.000 1.092 18 M CA -0.262 55.162 55.300 0.206 0.000 0.961 18 M CB 1.310 34.071 32.600 0.268 0.000 1.672 18 M HN 0.603 nan 8.290 nan 0.000 0.438 19 S N 2.935 118.598 115.700 -0.061 0.000 2.588 19 S HA 1.069 5.539 4.470 0.000 0.000 0.275 19 S C -0.551 173.718 174.600 -0.552 0.000 1.130 19 S CA -0.106 57.850 58.200 -0.407 0.000 0.855 19 S CB 2.090 65.188 63.200 -0.170 0.000 1.116 19 S HN 1.269 nan 8.310 nan 0.000 0.472 20 G N 0.330 108.509 108.800 -1.035 0.000 2.336 20 G HA2 0.531 4.491 3.960 0.000 0.000 0.286 20 G HA3 0.531 4.491 3.960 0.000 0.000 0.286 20 G C -1.029 173.634 174.900 -0.396 0.000 1.269 20 G CA -0.012 44.791 45.100 -0.494 0.000 0.873 20 G HN 1.714 nan 8.290 nan 0.000 0.494 21 T N -2.562 112.081 114.554 0.149 0.000 2.893 21 T HA 0.711 5.061 4.350 0.000 0.000 0.293 21 T C -1.177 173.764 174.700 0.403 0.000 1.027 21 T CA -0.756 61.536 62.100 0.320 0.000 0.988 21 T CB 2.022 71.039 68.868 0.248 0.000 1.043 21 T HN 1.183 nan 8.240 nan 0.000 0.461 22 V N 3.026 123.122 119.914 0.305 0.000 2.443 22 V HA 0.425 4.545 4.120 0.000 0.000 0.293 22 V C -0.120 176.051 176.094 0.129 0.000 1.021 22 V CA -1.008 61.322 62.300 0.051 0.000 0.848 22 V CB 0.880 32.222 31.823 -0.802 0.000 0.998 22 V HN 1.057 nan 8.190 nan 0.000 0.424 23 N N 3.984 122.797 118.700 0.188 0.000 2.710 23 N HA -0.223 4.517 4.740 0.000 0.000 0.249 23 N C 1.222 176.842 175.510 0.183 0.000 1.059 23 N CA 1.891 55.050 53.050 0.181 0.000 0.720 23 N CB -1.051 37.538 38.487 0.170 0.000 0.983 23 N HN 1.516 nan 8.380 nan 0.000 0.544 24 G N -1.629 107.286 108.800 0.193 0.000 2.199 24 G HA2 -0.378 3.582 3.960 0.000 0.000 0.254 24 G HA3 -0.378 3.582 3.960 0.000 0.000 0.254 24 G C -0.093 174.955 174.900 0.247 0.000 0.982 24 G CA 0.562 45.775 45.100 0.188 0.000 0.632 24 G HN 0.870 nan 8.290 nan 0.000 0.529 25 H N -0.082 119.124 119.070 0.226 0.000 2.864 25 H HA 0.530 5.086 4.556 0.000 0.000 0.281 25 H C 0.087 175.655 175.328 0.400 0.000 1.093 25 H CA -0.659 55.567 56.048 0.296 0.000 1.453 25 H CB -0.022 29.934 29.762 0.323 0.000 1.462 25 H HN 0.286 nan 8.280 nan 0.000 0.480 26 Y N 6.934 127.180 120.300 -0.090 0.000 2.346 26 Y HA 0.277 4.827 4.550 0.000 0.000 0.330 26 Y C -1.119 174.841 175.900 0.099 0.000 1.178 26 Y CA -0.430 57.667 58.100 -0.005 0.000 1.331 26 Y CB 0.165 38.586 38.460 -0.064 0.000 1.253 26 Y HN 0.604 nan 8.280 nan 0.000 0.529 27 F N 1.836 121.436 119.950 -0.583 0.000 2.626 27 F HA 0.747 5.274 4.527 0.000 0.000 0.311 27 F C -1.669 173.822 175.800 -0.514 0.000 1.088 27 F CA -1.216 56.592 58.000 -0.320 0.000 0.949 27 F CB 1.548 40.597 39.000 0.081 0.000 1.322 27 F HN 0.409 nan 8.300 nan 0.000 0.461 28 E N 1.224 121.404 120.200 -0.033 0.000 2.293 28 E HA 0.704 5.054 4.350 0.000 0.000 0.270 28 E C -1.717 175.043 176.600 0.267 0.000 0.879 28 E CA -1.232 55.180 56.400 0.021 0.000 0.756 28 E CB 3.259 32.988 29.700 0.048 0.000 1.208 28 E HN 0.537 nan 8.360 nan 0.000 0.428 29 V N 2.208 122.292 119.914 0.284 0.000 2.709 29 V HA 0.305 4.425 4.120 0.000 0.000 0.308 29 V C -0.819 175.403 176.094 0.213 0.000 1.062 29 V CA -0.712 61.767 62.300 0.299 0.000 0.901 29 V CB 2.113 34.193 31.823 0.429 0.000 1.003 29 V HN 0.630 nan 8.190 nan 0.000 0.425 30 E N 2.120 122.406 120.200 0.143 0.000 2.199 30 E HA 0.717 5.067 4.350 0.000 0.000 0.269 30 E C -0.269 176.330 176.600 -0.000 0.000 0.899 30 E CA -0.592 55.826 56.400 0.030 0.000 0.772 30 E CB 2.600 32.318 29.700 0.030 0.000 1.155 30 E HN 0.847 nan 8.360 nan 0.000 0.408 31 G N 1.982 110.733 108.800 -0.081 0.000 2.591 31 G HA2 0.376 4.336 3.960 0.000 0.000 0.306 31 G HA3 0.376 4.336 3.960 0.000 0.000 0.306 31 G C -1.180 173.632 174.900 -0.148 0.000 1.334 31 G CA -0.500 44.573 45.100 -0.045 0.000 0.981 31 G HN 0.371 nan 8.290 nan 0.000 0.491 32 D N 0.629 120.930 120.400 -0.166 0.000 2.425 32 D HA 0.523 5.163 4.640 0.000 0.000 0.240 32 D C 0.181 176.246 176.300 -0.391 0.000 1.080 32 D CA -0.001 53.850 54.000 -0.247 0.000 0.836 32 D CB 2.045 42.747 40.800 -0.163 0.000 1.125 32 D HN 0.560 nan 8.370 nan 0.000 0.525 33 G N 1.253 109.585 108.800 -0.780 0.000 2.511 33 G HA2 0.733 4.693 3.960 0.000 0.000 0.318 33 G HA3 0.733 4.693 3.960 0.000 0.000 0.318 33 G C -0.783 173.670 174.900 -0.745 0.000 1.210 33 G CA -0.720 43.667 45.100 -1.187 0.000 0.969 33 G HN 0.407 nan 8.290 nan 0.000 0.484 34 K N -0.925 119.222 120.400 -0.421 0.000 2.551 34 K HA 0.838 5.158 4.320 0.000 0.000 0.269 34 K C -0.516 176.068 176.600 -0.027 0.000 0.949 34 K CA -0.804 55.419 56.287 -0.106 0.000 0.849 34 K CB 2.115 34.586 32.500 -0.049 0.000 1.411 34 K HN 1.361 nan 8.250 nan 0.000 0.432 35 G N 0.956 109.865 108.800 0.182 0.000 2.340 35 G HA2 0.300 4.260 3.960 0.000 0.000 0.299 35 G HA3 0.300 4.260 3.960 0.000 0.000 0.299 35 G C -1.891 173.312 174.900 0.506 0.000 1.291 35 G CA -1.087 44.178 45.100 0.274 0.000 0.841 35 G HN 0.390 nan 8.290 nan 0.000 0.500 36 K N 1.814 122.484 120.400 0.450 0.000 2.478 36 K HA 0.306 4.626 4.320 0.000 0.000 0.236 36 K C -1.872 174.910 176.600 0.304 0.000 1.021 36 K CA -1.737 54.752 56.287 0.337 0.000 1.010 36 K CB 2.894 35.533 32.500 0.231 0.000 1.331 36 K HN 0.160 nan 8.250 nan 0.000 0.470 37 P HA -0.186 nan 4.420 nan 0.000 0.219 37 P C 0.465 177.606 177.300 -0.265 0.000 1.146 37 P CA 1.350 64.261 63.100 -0.316 0.000 0.808 37 P CB 0.071 31.309 31.700 -0.770 0.000 0.779 38 Y N -0.216 120.109 120.300 0.042 0.000 2.511 38 Y HA 0.064 4.614 4.550 0.000 0.000 0.279 38 Y C 2.191 178.134 175.900 0.070 0.000 1.157 38 Y CA 0.380 58.510 58.100 0.050 0.000 1.300 38 Y CB -0.173 38.307 38.460 0.035 0.000 1.052 38 Y HN -0.064 nan 8.280 nan 0.000 0.529 39 E N -0.847 119.474 120.200 0.202 0.000 2.473 39 E HA 0.178 4.528 4.350 0.000 0.000 0.204 39 E C 1.636 178.313 176.600 0.130 0.000 0.994 39 E CA 0.663 57.156 56.400 0.154 0.000 0.945 39 E CB 0.403 30.192 29.700 0.147 0.000 0.990 39 E HN 0.354 nan 8.360 nan 0.000 0.493 40 G N 2.202 111.090 108.800 0.145 0.000 2.176 40 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 40 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 40 G C -0.180 174.811 174.900 0.152 0.000 1.024 40 G CA 0.454 45.638 45.100 0.139 0.000 0.755 40 G HN 0.264 nan 8.290 nan 0.000 0.507 41 E N 0.025 120.339 120.200 0.189 0.000 2.171 41 E HA 0.610 4.960 4.350 0.000 0.000 0.271 41 E C 0.235 176.937 176.600 0.170 0.000 0.916 41 E CA -0.591 55.901 56.400 0.154 0.000 0.774 41 E CB 1.120 30.898 29.700 0.130 0.000 1.128 41 E HN 0.658 nan 8.360 nan 0.000 0.403 42 Q N 0.833 120.686 119.800 0.088 0.000 2.472 42 Q HA 0.605 4.945 4.340 0.000 0.000 0.281 42 Q C -1.347 174.670 176.000 0.027 0.000 0.997 42 Q CA -0.964 54.841 55.803 0.004 0.000 0.828 42 Q CB 2.291 30.921 28.738 -0.181 0.000 1.443 42 Q HN 0.390 nan 8.270 nan 0.000 0.390 43 T N 0.183 114.738 114.554 0.002 0.000 2.903 43 T HA 0.685 5.035 4.350 0.000 0.000 0.299 43 T C -1.974 172.700 174.700 -0.044 0.000 1.093 43 T CA -0.536 61.571 62.100 0.011 0.000 1.002 43 T CB 2.085 70.956 68.868 0.004 0.000 1.127 43 T HN 0.607 nan 8.240 nan 0.000 0.488 44 V N 3.823 123.737 119.914 -0.001 0.000 2.932 44 V HA 0.667 4.787 4.120 0.000 0.000 0.307 44 V C -1.510 174.578 176.094 -0.010 0.000 1.147 44 V CA -0.772 61.496 62.300 -0.052 0.000 0.951 44 V CB 2.226 34.090 31.823 0.068 0.000 1.031 44 V HN 0.937 nan 8.190 nan 0.000 0.426 45 K N 6.279 126.645 120.400 -0.057 0.000 2.265 45 K HA 0.647 4.967 4.320 0.000 0.000 0.267 45 K C -1.385 175.197 176.600 -0.029 0.000 0.994 45 K CA -0.655 55.604 56.287 -0.046 0.000 0.860 45 K CB 1.482 33.942 32.500 -0.068 0.000 1.099 45 K HN 0.363 nan 8.250 nan 0.000 0.448 46 L N 2.244 123.449 121.223 -0.030 0.000 2.331 46 L HA 0.503 4.843 4.340 0.000 0.000 0.275 46 L C 0.103 176.928 176.870 -0.076 0.000 1.022 46 L CA -0.451 54.387 54.840 -0.005 0.000 0.812 46 L CB 1.553 43.662 42.059 0.084 0.000 1.257 46 L HN 0.614 nan 8.230 nan 0.000 0.435 47 T N 1.441 115.987 114.554 -0.013 0.000 2.841 47 T HA 0.436 4.786 4.350 0.000 0.000 0.285 47 T C -0.122 174.609 174.700 0.051 0.000 0.991 47 T CA -0.442 61.649 62.100 -0.016 0.000 0.966 47 T CB 2.054 70.922 68.868 -0.001 0.000 0.962 47 T HN 0.195 nan 8.240 nan 0.000 0.438 48 V N 4.494 124.429 119.914 0.036 0.000 2.397 48 V HA 0.139 4.259 4.120 0.000 0.000 0.262 48 V C 1.747 177.902 176.094 0.101 0.000 1.047 48 V CA 0.143 62.509 62.300 0.110 0.000 1.003 48 V CB -0.023 31.850 31.823 0.084 0.000 1.037 48 V HN 1.172 nan 8.190 nan 0.000 0.480 49 T N 1.322 115.955 114.554 0.131 0.000 3.057 49 T HA 0.182 4.532 4.350 0.000 0.000 0.254 49 T C 0.521 175.295 174.700 0.123 0.000 1.094 49 T CA 0.143 62.311 62.100 0.113 0.000 1.088 49 T CB 0.382 69.323 68.868 0.121 0.000 0.934 49 T HN 0.481 nan 8.240 nan 0.000 0.497 50 K N -0.599 119.889 120.400 0.148 0.000 2.523 50 K HA 0.495 4.815 4.320 0.000 0.000 0.257 50 K C 0.386 177.097 176.600 0.185 0.000 0.932 50 K CA -0.066 56.316 56.287 0.157 0.000 0.812 50 K CB 1.390 33.998 32.500 0.181 0.000 1.326 50 K HN 0.136 nan 8.250 nan 0.000 0.433 51 G N 1.307 110.218 108.800 0.185 0.000 2.176 51 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 51 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 51 G C 0.305 175.393 174.900 0.313 0.000 0.979 51 G CA 0.001 45.238 45.100 0.228 0.000 0.641 51 G HN 0.873 nan 8.290 nan 0.000 0.530 52 G N 0.451 109.363 108.800 0.186 0.000 2.507 52 G HA2 0.660 4.620 3.960 0.000 0.000 0.271 52 G HA3 0.660 4.620 3.960 0.000 0.000 0.271 52 G C -1.193 173.756 174.900 0.081 0.000 1.189 52 G CA -0.298 44.866 45.100 0.106 0.000 0.859 52 G HN 0.342 nan 8.290 nan 0.000 0.542 53 P HA 0.226 nan 4.420 nan 0.000 0.275 53 P C -0.216 177.019 177.300 -0.109 0.000 1.227 53 P CA -0.344 62.738 63.100 -0.031 0.000 0.781 53 P CB 1.143 32.822 31.700 -0.034 0.000 0.906 54 L N 4.956 126.030 121.223 -0.248 0.000 2.410 54 L HA 0.148 4.488 4.340 0.000 0.000 0.273 54 L C -1.135 175.364 176.870 -0.619 0.000 1.152 54 L CA -1.457 53.026 54.840 -0.595 0.000 0.855 54 L CB 0.351 41.763 42.059 -1.078 0.000 1.129 54 L HN 0.304 nan 8.230 nan 0.000 0.463 55 P HA 0.044 nan 4.420 nan 0.000 0.255 55 P C -0.730 176.447 177.300 -0.205 0.000 1.427 55 P CA 0.289 63.194 63.100 -0.324 0.000 0.863 55 P CB -0.301 31.243 31.700 -0.259 0.000 1.444 56 F N -2.552 117.228 119.950 -0.284 0.000 2.643 56 F HA 0.800 5.327 4.527 0.000 0.000 0.314 56 F C -0.570 175.033 175.800 -0.329 0.000 1.096 56 F CA -2.416 55.388 58.000 -0.328 0.000 0.953 56 F CB 0.424 39.178 39.000 -0.410 0.000 1.345 56 F HN -0.210 nan 8.300 nan 0.000 0.468 57 A N 2.727 125.475 122.820 -0.121 0.000 2.524 57 A HA 0.025 4.345 4.320 0.000 0.000 0.250 57 A C 0.792 178.292 177.584 -0.141 0.000 1.078 57 A CA -0.153 51.754 52.037 -0.217 0.000 0.761 57 A CB -0.299 18.572 19.000 -0.215 0.000 1.012 57 A HN 1.104 nan 8.150 nan 0.000 0.500 58 W N 2.775 123.822 121.300 -0.422 0.000 2.350 58 W HA -0.181 4.479 4.660 0.000 0.000 0.289 58 W C 0.401 176.871 176.519 -0.082 0.000 1.215 58 W CA 1.947 59.122 57.345 -0.282 0.000 1.236 58 W CB -0.099 29.170 29.460 -0.318 0.000 1.130 58 W HN 0.847 nan 8.180 nan 0.000 0.541 59 D N 1.322 121.640 120.400 -0.136 0.000 2.203 59 D HA -0.260 4.380 4.640 0.000 0.000 0.199 59 D C 1.996 178.400 176.300 0.173 0.000 0.997 59 D CA 2.326 56.297 54.000 -0.048 0.000 0.863 59 D CB -0.709 39.944 40.800 -0.245 0.000 0.928 59 D HN 0.524 nan 8.370 nan 0.000 0.458 60 I N -2.444 118.169 120.570 0.072 0.000 2.756 60 I HA -0.102 4.068 4.170 0.000 0.000 0.262 60 I C 1.790 177.947 176.117 0.066 0.000 1.225 60 I CA 0.923 62.409 61.300 0.310 0.000 1.472 60 I CB -0.171 37.941 38.000 0.187 0.000 1.094 60 I HN -0.084 nan 8.210 nan 0.000 0.454 61 L N 0.873 121.855 121.223 -0.403 0.000 2.515 61 L HA 0.077 4.417 4.340 0.000 0.000 0.223 61 L C 2.773 179.348 176.870 -0.491 0.000 1.079 61 L CA 0.784 55.224 54.840 -0.666 0.000 0.857 61 L CB -0.235 41.116 42.059 -1.180 0.000 1.050 61 L HN 0.381 nan 8.230 nan 0.000 0.476 62 S N 0.905 116.354 115.700 -0.418 0.000 2.382 62 S HA -0.056 4.414 4.470 0.000 0.000 0.228 62 S C -0.730 173.934 174.600 0.106 0.000 1.027 62 S CA 0.813 58.988 58.200 -0.042 0.000 0.991 62 S CB -1.631 61.706 63.200 0.229 0.000 0.823 62 S HN 0.225 nan 8.310 nan 0.000 0.469 63 P HA 0.158 nan 4.420 nan 0.000 0.245 63 P C 0.641 178.007 177.300 0.110 0.000 1.212 63 P CA 0.446 63.572 63.100 0.043 0.000 0.774 63 P CB 0.001 31.687 31.700 -0.024 0.000 0.999 64 Q N -1.786 118.127 119.800 0.188 0.000 2.356 64 Q HA 0.097 4.437 4.340 0.000 0.000 0.205 64 Q C 0.747 176.950 176.000 0.339 0.000 0.901 64 Q CA 0.239 56.257 55.803 0.358 0.000 0.938 64 Q CB -0.722 28.251 28.738 0.392 0.000 1.081 64 Q HN 0.253 nan 8.270 nan 0.000 0.517 70 I N 1.536 122.112 120.570 0.010 0.000 2.394 70 I HA 0.064 4.234 4.170 0.000 0.000 0.251 70 I C -0.971 175.113 176.117 -0.056 0.000 1.136 70 I CA 0.416 61.706 61.300 -0.018 0.000 1.425 70 I CB -2.609 35.349 38.000 -0.070 0.000 1.079 70 I HN 0.341 nan 8.210 nan 0.000 0.425 71 P HA -0.162 nan 4.420 nan 0.000 0.221 71 P C 0.628 177.699 177.300 -0.382 0.000 1.145 71 P CA 1.191 64.100 63.100 -0.318 0.000 0.795 71 P CB -0.260 30.965 31.700 -0.792 0.000 0.775 72 F N -0.198 119.673 119.950 -0.132 0.000 2.640 72 F HA 0.239 4.766 4.527 0.000 0.000 0.331 72 F C 0.423 176.207 175.800 -0.025 0.000 1.200 72 F CA 0.023 57.993 58.000 -0.051 0.000 1.278 72 F CB -0.599 38.408 39.000 0.011 0.000 1.571 72 F HN -0.326 nan 8.300 nan 0.000 0.576 73 T N 0.368 114.969 114.554 0.078 0.000 2.879 73 T HA 0.188 4.538 4.350 0.000 0.000 0.290 73 T C -0.370 174.407 174.700 0.129 0.000 0.993 73 T CA -0.993 61.168 62.100 0.101 0.000 0.975 73 T CB 1.692 70.640 68.868 0.133 0.000 0.981 73 T HN 0.179 nan 8.240 nan 0.000 0.439 74 K N 3.296 123.738 120.400 0.070 0.000 2.336 74 K HA 0.185 4.505 4.320 0.000 0.000 0.290 74 K C -1.215 175.393 176.600 0.013 0.000 1.067 74 K CA -0.114 56.218 56.287 0.075 0.000 0.962 74 K CB 0.131 32.663 32.500 0.053 0.000 1.008 74 K HN 0.535 nan 8.250 nan 0.000 0.467 75 Y N 5.083 125.385 120.300 0.004 0.000 2.331 75 Y HA 0.269 4.819 4.550 0.000 0.000 0.338 75 Y C -1.796 174.108 175.900 0.007 0.000 0.992 75 Y CA -2.240 55.850 58.100 -0.016 0.000 1.121 75 Y CB 1.182 39.612 38.460 -0.050 0.000 1.184 75 Y HN 0.634 nan 8.280 nan 0.000 0.469 76 P HA 0.053 nan 4.420 nan 0.000 0.269 76 P C 0.330 177.683 177.300 0.089 0.000 1.215 76 P CA -0.019 63.118 63.100 0.062 0.000 0.780 76 P CB 0.843 32.554 31.700 0.017 0.000 0.898 77 E N 1.010 121.249 120.200 0.064 0.000 2.160 77 E HA -0.211 4.139 4.350 0.000 0.000 0.195 77 E C 0.977 177.603 176.600 0.042 0.000 0.991 77 E CA 1.430 57.862 56.400 0.053 0.000 0.810 77 E CB -0.175 29.546 29.700 0.035 0.000 0.742 77 E HN 0.617 nan 8.360 nan 0.000 0.466 78 D N 0.255 120.677 120.400 0.037 0.000 2.363 78 D HA -0.053 4.587 4.640 0.000 0.000 0.220 78 D C 0.511 176.826 176.300 0.026 0.000 0.994 78 D CA 0.350 54.367 54.000 0.028 0.000 0.890 78 D CB -0.103 40.713 40.800 0.026 0.000 0.906 78 D HN 0.146 nan 8.370 nan 0.000 0.530 79 I N 0.975 121.568 120.570 0.038 0.000 2.355 79 I HA 0.279 4.449 4.170 0.000 0.000 0.288 79 I C -2.457 173.681 176.117 0.035 0.000 0.999 79 I CA -2.551 58.762 61.300 0.021 0.000 1.163 79 I CB 1.818 39.809 38.000 -0.015 0.000 1.316 79 I HN -0.397 nan 8.210 nan 0.000 0.454 80 P HA -0.052 nan 4.420 nan 0.000 0.263 80 P C -0.641 176.486 177.300 -0.289 0.000 1.195 80 P CA 0.034 63.074 63.100 -0.100 0.000 0.762 80 P CB 0.423 32.089 31.700 -0.056 0.000 0.799 81 D N 2.681 122.835 120.400 -0.410 0.000 2.422 81 D HA 0.003 4.643 4.640 0.000 0.000 0.227 81 D C 0.824 176.845 176.300 -0.465 0.000 1.190 81 D CA -0.302 53.218 54.000 -0.801 0.000 0.905 81 D CB -0.019 40.422 40.800 -0.598 0.000 1.034 81 D HN 0.347 nan 8.370 nan 0.000 0.507 82 Y N 3.538 123.518 120.300 -0.533 0.000 2.114 82 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 82 Y C 1.806 177.474 175.900 -0.386 0.000 1.165 82 Y CA 1.719 59.606 58.100 -0.354 0.000 1.148 82 Y CB 0.029 38.314 38.460 -0.291 0.000 0.972 82 Y HN 0.272 nan 8.280 nan 0.000 0.504 83 V N 0.539 120.233 119.914 -0.367 0.000 2.379 83 V HA -0.268 3.852 4.120 0.000 0.000 0.245 83 V C 2.244 178.155 176.094 -0.306 0.000 1.044 83 V CA 2.192 64.148 62.300 -0.573 0.000 1.036 83 V CB -0.498 30.887 31.823 -0.730 0.000 0.664 83 V HN 0.332 nan 8.190 nan 0.000 0.453 84 K N -0.422 119.856 120.400 -0.203 0.000 2.148 84 K HA -0.190 4.130 4.320 0.000 0.000 0.204 84 K C 2.232 178.855 176.600 0.038 0.000 1.050 84 K CA 1.319 57.604 56.287 -0.003 0.000 0.942 84 K CB -0.164 32.269 32.500 -0.113 0.000 0.724 84 K HN 0.533 nan 8.250 nan 0.000 0.446 85 Q N 0.235 119.959 119.800 -0.127 0.000 2.170 85 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 85 Q C 2.166 178.078 176.000 -0.146 0.000 0.976 85 Q CA 1.689 57.414 55.803 -0.130 0.000 0.858 85 Q CB -0.059 28.554 28.738 -0.207 0.000 0.907 85 Q HN 0.345 nan 8.270 nan 0.000 0.433 86 S N -0.161 115.376 115.700 -0.271 0.000 2.419 86 S HA -0.104 4.366 4.470 0.000 0.000 0.233 86 S C 0.544 174.983 174.600 -0.270 0.000 1.016 86 S CA 0.297 58.289 58.200 -0.346 0.000 0.974 86 S CB -0.326 62.579 63.200 -0.491 0.000 0.786 86 S HN 0.126 nan 8.310 nan 0.000 0.492 87 F N 2.765 122.737 119.950 0.037 0.000 2.410 87 F HA 0.367 4.894 4.527 0.000 0.000 0.334 87 F C -0.894 174.934 175.800 0.046 0.000 1.134 87 F CA -2.184 55.872 58.000 0.094 0.000 1.227 87 F CB 0.432 39.529 39.000 0.163 0.000 1.194 87 F HN -0.052 nan 8.300 nan 0.000 0.571 88 P HA -0.091 nan 4.420 nan 0.000 0.229 88 P C 0.716 178.165 177.300 0.248 0.000 1.160 88 P CA 1.117 64.399 63.100 0.302 0.000 0.777 88 P CB 0.214 32.012 31.700 0.163 0.000 0.814 89 E N 0.285 120.542 120.200 0.095 0.000 2.085 89 E HA 0.088 4.438 4.350 0.000 0.000 0.194 89 E C 1.412 177.993 176.600 -0.031 0.000 0.994 89 E CA 1.465 57.881 56.400 0.026 0.000 0.801 89 E CB -0.793 28.895 29.700 -0.018 0.000 0.743 89 E HN 0.350 nan 8.360 nan 0.000 0.453 90 G N -0.648 107.990 108.800 -0.271 0.000 2.627 90 G HA2 -0.017 3.943 3.960 0.000 0.000 0.214 90 G HA3 -0.017 3.943 3.960 0.000 0.000 0.214 90 G C -0.587 174.187 174.900 -0.210 0.000 1.331 90 G CA -0.481 44.285 45.100 -0.557 0.000 0.891 90 G HN 0.416 nan 8.290 nan 0.000 0.539 91 F N -1.905 117.862 119.950 -0.305 0.000 2.711 91 F HA 0.902 5.429 4.527 0.000 0.000 0.313 91 F C -0.042 175.770 175.800 0.021 0.000 1.141 91 F CA -0.271 57.665 58.000 -0.107 0.000 0.941 91 F CB 1.298 40.257 39.000 -0.069 0.000 1.349 91 F HN 1.385 nan 8.300 nan 0.000 0.464 92 T N -0.713 113.825 114.554 -0.027 0.000 2.924 92 T HA 0.734 5.084 4.350 0.000 0.000 0.291 92 T C -1.344 173.425 174.700 0.116 0.000 1.045 92 T CA -0.584 61.410 62.100 -0.176 0.000 1.015 92 T CB 2.048 70.850 68.868 -0.110 0.000 1.103 92 T HN 1.218 nan 8.240 nan 0.000 0.496 93 W N 0.313 121.569 121.300 -0.074 0.000 2.936 93 W HA 0.768 5.428 4.660 0.000 0.000 0.338 93 W C -1.478 174.951 176.519 -0.150 0.000 1.121 93 W CA -1.004 56.298 57.345 -0.072 0.000 1.209 93 W CB 1.076 30.522 29.460 -0.024 0.000 1.420 93 W HN 0.723 nan 8.180 nan 0.000 0.516 94 E N 2.396 122.694 120.200 0.162 0.000 2.224 94 E HA 0.418 4.768 4.350 0.000 0.000 0.265 94 E C -1.084 175.553 176.600 0.062 0.000 0.878 94 E CA -0.934 55.498 56.400 0.053 0.000 0.759 94 E CB 3.269 32.940 29.700 -0.047 0.000 1.164 94 E HN 0.378 nan 8.360 nan 0.000 0.414 95 R N 3.667 124.216 120.500 0.082 0.000 2.621 95 R HA 0.529 4.869 4.340 0.000 0.000 0.292 95 R C -1.318 174.882 176.300 -0.168 0.000 0.969 95 R CA -0.518 55.542 56.100 -0.065 0.000 0.887 95 R CB 0.988 31.277 30.300 -0.018 0.000 1.180 95 R HN 0.510 nan 8.270 nan 0.000 0.450 96 I N 5.096 125.529 120.570 -0.230 0.000 2.378 96 I HA 0.348 4.518 4.170 0.000 0.000 0.291 96 I C -0.376 175.542 176.117 -0.332 0.000 0.992 96 I CA -0.699 60.463 61.300 -0.231 0.000 1.154 96 I CB 2.004 39.907 38.000 -0.162 0.000 1.315 96 I HN 0.487 nan 8.210 nan 0.000 0.448 97 M N 6.112 125.512 119.600 -0.333 0.000 2.125 97 M HA 0.384 4.864 4.480 0.000 0.000 0.321 97 M C -0.889 175.258 176.300 -0.255 0.000 0.983 97 M CA -0.419 54.639 55.300 -0.403 0.000 0.934 97 M CB 1.244 33.570 32.600 -0.457 0.000 1.542 97 M HN 0.391 nan 8.290 nan 0.000 0.424 98 N N 3.696 122.252 118.700 -0.240 0.000 2.546 98 N HA 0.392 5.132 4.740 0.000 0.000 0.238 98 N C -1.312 174.096 175.510 -0.170 0.000 0.984 98 N CA -0.118 52.853 53.050 -0.132 0.000 0.935 98 N CB 0.879 39.325 38.487 -0.067 0.000 1.122 98 N HN 0.427 nan 8.380 nan 0.000 0.510 99 F N 0.930 120.858 119.950 -0.038 0.000 2.382 99 F HA 0.092 4.619 4.527 0.000 0.000 0.331 99 F C 2.158 177.934 175.800 -0.041 0.000 1.121 99 F CA -0.532 57.420 58.000 -0.080 0.000 1.183 99 F CB 1.114 40.079 39.000 -0.058 0.000 1.207 99 F HN 0.473 nan 8.300 nan 0.000 0.555 100 E N -0.048 120.231 120.200 0.132 0.000 2.338 100 E HA -0.183 4.167 4.350 0.000 0.000 0.197 100 E C 0.586 177.300 176.600 0.190 0.000 1.007 100 E CA 1.282 57.765 56.400 0.139 0.000 0.849 100 E CB -0.360 29.413 29.700 0.121 0.000 0.774 100 E HN 0.685 nan 8.360 nan 0.000 0.506 101 D N -0.278 120.298 120.400 0.293 0.000 2.325 101 D HA 0.115 4.755 4.640 0.000 0.000 0.225 101 D C 1.266 177.638 176.300 0.120 0.000 1.096 101 D CA 0.443 54.572 54.000 0.216 0.000 0.844 101 D CB 0.561 41.514 40.800 0.255 0.000 0.925 101 D HN 0.349 nan 8.370 nan 0.000 0.513 102 G N -0.547 108.312 108.800 0.098 0.000 2.218 102 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 102 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 102 G C 0.525 175.402 174.900 -0.038 0.000 0.994 102 G CA -0.034 45.083 45.100 0.029 0.000 0.637 102 G HN 0.783 nan 8.290 nan 0.000 0.505 103 A N 0.069 122.829 122.820 -0.101 0.000 2.477 103 A HA 0.627 4.947 4.320 0.000 0.000 0.246 103 A C 0.254 177.752 177.584 -0.143 0.000 1.078 103 A CA 0.790 52.584 52.037 -0.406 0.000 0.770 103 A CB 0.862 19.136 19.000 -1.211 0.000 1.011 103 A HN 1.219 nan 8.150 nan 0.000 0.494 104 V N 2.117 121.913 119.914 -0.196 0.000 2.588 104 V HA 0.388 4.508 4.120 0.000 0.000 0.304 104 V C -0.392 175.661 176.094 -0.068 0.000 1.042 104 V CA -0.555 61.703 62.300 -0.070 0.000 0.877 104 V CB 1.506 33.284 31.823 -0.075 0.000 0.996 104 V HN 1.053 nan 8.190 nan 0.000 0.425 105 C N 3.037 122.313 119.300 -0.039 0.000 2.455 105 C HA 0.828 5.288 4.460 0.000 0.000 0.320 105 C C 0.428 175.266 174.990 -0.254 0.000 1.226 105 C CA -0.654 58.261 59.018 -0.171 0.000 1.569 105 C CB 1.544 29.208 27.740 -0.128 0.000 2.200 105 C HN 0.959 nan 8.230 nan 0.000 0.491 106 T N 0.071 114.436 114.554 -0.315 0.000 2.792 106 T HA 0.760 5.110 4.350 0.000 0.000 0.280 106 T C -0.872 173.650 174.700 -0.296 0.000 0.990 106 T CA -0.481 61.469 62.100 -0.250 0.000 0.960 106 T CB 1.036 69.803 68.868 -0.167 0.000 0.939 106 T HN 0.461 nan 8.240 nan 0.000 0.439 107 V N 2.788 122.588 119.914 -0.189 0.000 2.588 107 V HA 0.801 4.921 4.120 0.000 0.000 0.304 107 V C -0.048 175.962 176.094 -0.141 0.000 1.042 107 V CA -0.930 61.304 62.300 -0.109 0.000 0.877 107 V CB 1.830 33.722 31.823 0.115 0.000 0.996 107 V HN 1.197 nan 8.190 nan 0.000 0.425 108 S N 2.952 118.498 115.700 -0.258 0.000 2.521 108 S HA 0.751 5.221 4.470 0.000 0.000 0.295 108 S C -0.907 173.321 174.600 -0.620 0.000 1.098 108 S CA -0.779 57.183 58.200 -0.397 0.000 0.999 108 S CB 1.798 64.859 63.200 -0.231 0.000 1.034 108 S HN 0.892 nan 8.310 nan 0.000 0.483 109 N N 1.032 119.152 118.700 -0.968 0.000 2.240 109 N HA 0.419 5.159 4.740 0.000 0.000 0.302 109 N C -2.083 173.073 175.510 -0.591 0.000 1.106 109 N CA -0.539 51.936 53.050 -0.959 0.000 0.778 109 N CB 2.106 39.456 38.487 -1.896 0.000 1.431 109 N HN 0.754 nan 8.380 nan 0.000 0.479 110 D N 1.720 121.939 120.400 -0.302 0.000 2.502 110 D HA 0.311 4.951 4.640 0.000 0.000 0.249 110 D C -1.281 174.989 176.300 -0.049 0.000 1.092 110 D CA -0.333 53.558 54.000 -0.181 0.000 0.839 110 D CB 1.480 42.251 40.800 -0.049 0.000 1.264 110 D HN 0.464 nan 8.370 nan 0.000 0.511 111 S N 1.697 117.302 115.700 -0.158 0.000 2.498 111 S HA 0.493 4.963 4.470 0.000 0.000 0.317 111 S C -0.317 174.491 174.600 0.346 0.000 1.090 111 S CA -0.725 57.567 58.200 0.154 0.000 1.089 111 S CB 1.429 64.581 63.200 -0.080 0.000 0.997 111 S HN 0.545 nan 8.310 nan 0.000 0.470 112 S N 2.680 118.673 115.700 0.488 0.000 2.634 112 S HA 0.811 5.281 4.470 0.000 0.000 0.296 112 S C -0.730 174.202 174.600 0.552 0.000 1.104 112 S CA -0.848 57.652 58.200 0.500 0.000 0.920 112 S CB 1.339 64.719 63.200 0.300 0.000 1.111 112 S HN 0.671 nan 8.310 nan 0.000 0.493 113 I N 0.657 121.480 120.570 0.421 0.000 2.545 113 I HA 0.477 4.647 4.170 0.000 0.000 0.292 113 I C -1.247 174.902 176.117 0.052 0.000 1.040 113 I CA -0.522 60.848 61.300 0.117 0.000 1.068 113 I CB 1.879 39.849 38.000 -0.051 0.000 1.251 113 I HN 0.872 nan 8.210 nan 0.000 0.424 114 Q N 6.060 125.837 119.800 -0.038 0.000 2.533 114 Q HA 0.434 4.774 4.340 0.000 0.000 0.251 114 Q C 0.193 176.153 176.000 -0.067 0.000 0.966 114 Q CA 0.270 56.063 55.803 -0.017 0.000 0.714 114 Q CB 1.424 30.177 28.738 0.025 0.000 1.284 114 Q HN 1.035 nan 8.270 nan 0.000 0.478 115 G N 3.883 112.640 108.800 -0.072 0.000 2.602 115 G HA2 -0.419 3.541 3.960 0.000 0.000 0.310 115 G HA3 -0.419 3.541 3.960 0.000 0.000 0.310 115 G C 0.496 175.308 174.900 -0.148 0.000 1.183 115 G CA 0.448 45.499 45.100 -0.082 0.000 0.979 115 G HN 0.650 nan 8.290 nan 0.000 0.545 116 N N 0.621 119.248 118.700 -0.122 0.000 2.322 116 N HA 0.159 4.899 4.740 0.000 0.000 0.194 116 N C -0.266 175.138 175.510 -0.178 0.000 1.126 116 N CA 0.749 53.716 53.050 -0.138 0.000 0.845 116 N CB -0.055 38.396 38.487 -0.060 0.000 0.976 116 N HN 0.589 nan 8.380 nan 0.000 0.475 117 C N 0.812 119.988 119.300 -0.208 0.000 2.441 117 C HA 0.556 5.016 4.460 0.000 0.000 0.318 117 C C -0.693 174.156 174.990 -0.234 0.000 1.222 117 C CA -0.847 58.084 59.018 -0.146 0.000 1.474 117 C CB -0.412 27.305 27.740 -0.040 0.000 2.125 117 C HN 0.103 nan 8.230 nan 0.000 0.479 118 F N 3.114 123.063 119.950 -0.002 0.000 2.385 118 F HA 0.494 5.021 4.527 0.000 0.000 0.336 118 F C 1.012 176.693 175.800 -0.198 0.000 1.100 118 F CA 0.085 58.022 58.000 -0.105 0.000 1.116 118 F CB 1.514 40.407 39.000 -0.179 0.000 1.166 118 F HN 0.438 nan 8.300 nan 0.000 0.511 119 T N 2.957 117.554 114.554 0.073 0.000 2.809 119 T HA 0.420 4.770 4.350 0.000 0.000 0.284 119 T C -1.407 173.323 174.700 0.050 0.000 0.992 119 T CA -0.523 61.578 62.100 0.001 0.000 0.957 119 T CB 0.320 69.272 68.868 0.140 0.000 0.942 119 T HN 0.131 nan 8.240 nan 0.000 0.439 120 Y N 1.987 122.348 120.300 0.102 0.000 2.328 120 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 120 Y C 0.382 176.246 175.900 -0.059 0.000 0.966 120 Y CA -1.434 56.694 58.100 0.048 0.000 1.136 120 Y CB 0.521 39.036 38.460 0.093 0.000 1.170 120 Y HN 0.654 nan 8.280 nan 0.000 0.470 121 H N 1.538 120.750 119.070 0.236 0.000 2.541 121 H HA 0.651 5.207 4.556 0.000 0.000 0.316 121 H C -0.872 174.470 175.328 0.023 0.000 1.043 121 H CA -0.650 55.493 56.048 0.158 0.000 1.232 121 H CB 1.114 30.930 29.762 0.089 0.000 1.406 121 H HN 0.392 nan 8.280 nan 0.000 0.469 122 V N 4.456 124.457 119.914 0.146 0.000 2.540 122 V HA 0.332 4.452 4.120 0.000 0.000 0.302 122 V C -0.333 175.795 176.094 0.057 0.000 1.035 122 V CA -1.018 61.299 62.300 0.029 0.000 0.873 122 V CB 1.713 33.591 31.823 0.091 0.000 0.992 122 V HN 0.634 nan 8.190 nan 0.000 0.428 123 K N 4.053 124.451 120.400 -0.005 0.000 2.358 123 K HA 0.521 4.841 4.320 0.000 0.000 0.260 123 K C -1.310 175.335 176.600 0.075 0.000 0.956 123 K CA -0.319 55.980 56.287 0.021 0.000 0.834 123 K CB 2.407 34.892 32.500 -0.026 0.000 1.102 123 K HN 0.600 nan 8.250 nan 0.000 0.431 124 F N 1.275 121.212 119.950 -0.022 0.000 2.458 124 F HA 0.305 4.832 4.527 0.000 0.000 0.336 124 F C -0.210 175.624 175.800 0.055 0.000 1.114 124 F CA -0.436 57.601 58.000 0.062 0.000 0.987 124 F CB 1.707 40.843 39.000 0.227 0.000 1.130 124 F HN 0.337 nan 8.300 nan 0.000 0.458 125 S N 4.290 119.769 115.700 -0.368 0.000 2.774 125 S HA 0.740 5.210 4.470 0.000 0.000 0.297 125 S C -0.600 173.825 174.600 -0.293 0.000 1.143 125 S CA -0.303 57.797 58.200 -0.166 0.000 1.090 125 S CB 0.484 63.620 63.200 -0.106 0.000 1.019 125 S HN 1.076 nan 8.310 nan 0.000 0.482 126 G N 3.557 112.367 108.800 0.017 0.000 2.566 126 G HA2 0.750 4.710 3.960 0.000 0.000 0.311 126 G HA3 0.750 4.710 3.960 0.000 0.000 0.311 126 G C -1.304 173.747 174.900 0.250 0.000 1.322 126 G CA -0.726 44.494 45.100 0.199 0.000 0.969 126 G HN 0.964 nan 8.290 nan 0.000 0.490 127 L N -0.997 120.302 121.223 0.127 0.000 2.765 127 L HA 0.736 5.076 4.340 0.000 0.000 0.263 127 L C 0.020 176.828 176.870 -0.103 0.000 1.068 127 L CA -1.326 53.566 54.840 0.088 0.000 0.903 127 L CB 1.037 43.129 42.059 0.056 0.000 1.512 127 L HN 0.402 nan 8.230 nan 0.000 0.404 128 N N -1.222 117.461 118.700 -0.028 0.000 2.741 128 N HA -0.216 4.524 4.740 0.000 0.000 0.250 128 N C -0.973 174.450 175.510 -0.145 0.000 1.115 128 N CA 0.993 53.998 53.050 -0.075 0.000 0.724 128 N CB -1.690 36.740 38.487 -0.094 0.000 1.090 128 N HN 0.597 nan 8.380 nan 0.000 0.558 129 F N 1.087 121.032 119.950 -0.008 0.000 2.471 129 F HA 0.267 4.794 4.527 0.000 0.000 0.365 129 F C -1.406 174.377 175.800 -0.028 0.000 1.095 129 F CA -1.845 56.131 58.000 -0.041 0.000 1.174 129 F CB 0.441 39.385 39.000 -0.093 0.000 1.105 129 F HN -0.141 nan 8.300 nan 0.000 0.535 130 P HA -0.029 nan 4.420 nan 0.000 0.264 130 P C -1.798 175.537 177.300 0.058 0.000 1.193 130 P CA -0.883 62.257 63.100 0.067 0.000 0.763 130 P CB 0.249 31.972 31.700 0.038 0.000 0.810 131 P HA -0.191 nan 4.420 nan 0.000 0.218 131 P C 0.444 177.744 177.300 0.001 0.000 1.146 131 P CA 1.621 64.738 63.100 0.028 0.000 0.813 131 P CB 0.085 31.801 31.700 0.027 0.000 0.778 132 N N -0.740 117.956 118.700 -0.006 0.000 2.230 132 N HA 0.099 4.839 4.740 0.000 0.000 0.202 132 N C 1.130 176.609 175.510 -0.051 0.000 1.119 132 N CA 0.186 53.221 53.050 -0.026 0.000 0.851 132 N CB 0.316 38.792 38.487 -0.018 0.000 0.990 132 N HN 0.120 nan 8.380 nan 0.000 0.497 133 G N 1.358 110.124 108.800 -0.057 0.000 2.616 133 G HA2 0.227 4.187 3.960 0.000 0.000 0.268 133 G HA3 0.227 4.187 3.960 0.000 0.000 0.268 133 G C -1.500 173.285 174.900 -0.193 0.000 1.213 133 G CA -0.851 44.176 45.100 -0.122 0.000 0.926 133 G HN -0.073 nan 8.290 nan 0.000 0.523 134 P HA -0.062 nan 4.420 nan 0.000 0.220 134 P C 1.866 178.991 177.300 -0.292 0.000 1.148 134 P CA 0.343 63.233 63.100 -0.350 0.000 0.803 134 P CB 0.159 31.520 31.700 -0.564 0.000 0.782 135 V N -0.913 118.823 119.914 -0.298 0.000 2.302 135 V HA -0.163 3.957 4.120 0.000 0.000 0.243 135 V C 2.239 178.199 176.094 -0.222 0.000 1.036 135 V CA 1.591 63.722 62.300 -0.282 0.000 1.020 135 V CB -1.010 30.544 31.823 -0.448 0.000 0.657 135 V HN 0.059 nan 8.190 nan 0.000 0.453 136 M N -0.462 119.038 119.600 -0.167 0.000 2.476 136 M HA -0.014 4.466 4.480 0.000 0.000 0.262 136 M C 1.744 177.988 176.300 -0.093 0.000 1.079 136 M CA 1.168 56.409 55.300 -0.098 0.000 1.104 136 M CB -0.875 31.700 32.600 -0.041 0.000 1.409 136 M HN 0.339 nan 8.290 nan 0.000 0.467 137 Q N 0.476 120.209 119.800 -0.112 0.000 2.282 137 Q HA 0.137 4.477 4.340 0.000 0.000 0.206 137 Q C -0.118 175.811 176.000 -0.117 0.000 0.878 137 Q CA -0.005 55.738 55.803 -0.100 0.000 0.944 137 Q CB 0.352 29.035 28.738 -0.091 0.000 1.100 137 Q HN 0.455 nan 8.270 nan 0.000 0.509 138 K N 1.030 121.339 120.400 -0.151 0.000 3.257 138 K HA -0.167 4.153 4.320 0.000 0.000 0.270 138 K C 0.295 176.805 176.600 -0.150 0.000 0.984 138 K CA 0.304 56.485 56.287 -0.176 0.000 0.739 138 K CB -0.519 31.873 32.500 -0.180 0.000 1.351 138 K HN -0.002 nan 8.250 nan 0.000 0.463 139 K N -0.034 120.273 120.400 -0.154 0.000 2.372 139 K HA 0.021 4.341 4.320 0.000 0.000 0.200 139 K C 0.743 177.264 176.600 -0.133 0.000 1.022 139 K CA 0.503 56.713 56.287 -0.129 0.000 1.125 139 K CB 0.739 33.163 32.500 -0.127 0.000 0.855 139 K HN 0.555 nan 8.250 nan 0.000 0.524 140 T N -1.116 113.344 114.554 -0.157 0.000 2.913 140 T HA 0.310 4.660 4.350 0.000 0.000 0.287 140 T C 0.380 174.997 174.700 -0.138 0.000 1.008 140 T CA -0.519 61.489 62.100 -0.153 0.000 1.067 140 T CB 1.489 70.245 68.868 -0.186 0.000 0.996 140 T HN 0.027 nan 8.240 nan 0.000 0.513 141 Q N 1.012 120.740 119.800 -0.120 0.000 2.333 141 Q HA 0.466 4.806 4.340 0.000 0.000 0.365 141 Q C 0.363 176.332 176.000 -0.052 0.000 0.882 141 Q CA -0.588 55.173 55.803 -0.070 0.000 1.124 141 Q CB 0.863 29.574 28.738 -0.046 0.000 1.345 141 Q HN 1.328 nan 8.270 nan 0.000 0.409 142 G N 0.419 109.158 108.800 -0.102 0.000 2.690 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 142 G C -1.133 173.714 174.900 -0.088 0.000 1.277 142 G CA -1.104 43.966 45.100 -0.050 0.000 0.799 142 G HN 0.257 nan 8.290 nan 0.000 0.613 143 W N 1.013 122.367 121.300 0.090 0.000 2.251 143 W HA 0.544 5.204 4.660 0.000 0.000 0.329 143 W C 0.998 177.555 176.519 0.063 0.000 1.234 143 W CA -0.490 56.897 57.345 0.071 0.000 1.228 143 W CB 0.690 30.166 29.460 0.025 0.000 1.135 143 W HN 0.495 nan 8.180 nan 0.000 0.576 144 E N 3.323 123.718 120.200 0.325 0.000 2.404 144 E HA 0.079 4.429 4.350 0.000 0.000 0.261 144 E C -1.876 174.816 176.600 0.154 0.000 1.074 144 E CA -1.447 55.080 56.400 0.211 0.000 0.917 144 E CB -0.216 29.594 29.700 0.182 0.000 0.965 144 E HN 0.025 nan 8.360 nan 0.000 0.433 145 P HA -0.068 nan 4.420 nan 0.000 0.265 145 P C -0.439 176.866 177.300 0.008 0.000 1.187 145 P CA 0.329 63.456 63.100 0.045 0.000 0.766 145 P CB 0.478 32.200 31.700 0.036 0.000 0.820 146 S N 0.547 116.225 115.700 -0.037 0.000 2.671 146 S HA 0.694 5.164 4.470 0.000 0.000 0.299 146 S C -0.657 173.904 174.600 -0.065 0.000 1.116 146 S CA -0.807 57.348 58.200 -0.076 0.000 0.912 146 S CB 1.775 64.866 63.200 -0.181 0.000 1.130 146 S HN 0.327 nan 8.310 nan 0.000 0.501 147 S N 0.290 115.958 115.700 -0.054 0.000 2.789 147 S HA 0.338 4.808 4.470 0.000 0.000 0.286 147 S C -1.191 173.417 174.600 0.014 0.000 1.153 147 S CA -0.487 57.706 58.200 -0.012 0.000 1.084 147 S CB 0.608 63.799 63.200 -0.015 0.000 1.036 147 S HN 0.755 nan 8.310 nan 0.000 0.484 148 E N 3.407 123.600 120.200 -0.012 0.000 2.167 148 E HA 0.215 4.565 4.350 0.000 0.000 0.284 148 E C -0.093 176.452 176.600 -0.092 0.000 1.016 148 E CA -0.694 55.664 56.400 -0.070 0.000 0.817 148 E CB 0.593 30.227 29.700 -0.110 0.000 1.080 148 E HN 0.440 nan 8.360 nan 0.000 0.397 149 R N 5.474 125.877 120.500 -0.162 0.000 2.267 149 R HA 0.241 4.581 4.340 0.000 0.000 0.319 149 R C -1.235 174.766 176.300 -0.498 0.000 1.067 149 R CA -0.135 55.672 56.100 -0.487 0.000 0.936 149 R CB -0.135 29.983 30.300 -0.303 0.000 1.006 149 R HN 0.572 nan 8.270 nan 0.000 0.452 150 L N 6.770 127.528 121.223 -0.776 0.000 2.362 150 L HA 0.594 4.934 4.340 0.000 0.000 0.275 150 L C -0.515 176.026 176.870 -0.549 0.000 0.998 150 L CA -0.877 53.581 54.840 -0.638 0.000 0.820 150 L CB 1.523 43.070 42.059 -0.854 0.000 1.270 150 L HN 0.604 nan 8.230 nan 0.000 0.415 151 F N 1.302 120.997 119.950 -0.424 0.000 2.662 151 F HA 0.930 5.457 4.527 0.000 0.000 0.312 151 F C -0.894 174.839 175.800 -0.111 0.000 1.113 151 F CA -1.154 56.721 58.000 -0.208 0.000 0.951 151 F CB 1.454 40.411 39.000 -0.070 0.000 1.344 151 F HN 0.407 nan 8.300 nan 0.000 0.462 152 A N 2.428 125.217 122.820 -0.051 0.000 2.301 152 A HA 0.837 5.157 4.320 0.000 0.000 0.312 152 A C -0.643 176.887 177.584 -0.090 0.000 1.182 152 A CA -0.753 51.197 52.037 -0.145 0.000 0.826 152 A CB 0.908 19.913 19.000 0.010 0.000 1.134 152 A HN 0.954 nan 8.150 nan 0.000 0.501 153 R N 1.815 122.200 120.500 -0.191 0.000 2.522 153 R HA 0.468 4.808 4.340 0.000 0.000 0.273 153 R C 0.355 176.620 176.300 -0.058 0.000 1.133 153 R CA 0.361 56.426 56.100 -0.057 0.000 0.969 153 R CB 1.156 31.451 30.300 -0.009 0.000 1.235 153 R HN 2.007 nan 8.270 nan 0.000 0.433 154 G N 2.051 110.850 108.800 -0.001 0.000 2.283 154 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 154 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 154 G C 0.819 175.728 174.900 0.015 0.000 1.029 154 G CA 0.820 45.923 45.100 0.006 0.000 0.840 154 G HN 1.693 nan 8.290 nan 0.000 0.505 155 G N -2.092 106.726 108.800 0.030 0.000 2.184 155 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 155 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 155 G C 0.368 175.349 174.900 0.135 0.000 0.975 155 G CA 1.247 46.397 45.100 0.083 0.000 0.642 155 G HN 1.120 nan 8.290 nan 0.000 0.536 156 M N -0.516 119.081 119.600 -0.004 0.000 2.644 156 M HA 0.728 5.208 4.480 0.000 0.000 0.316 156 M C -0.318 175.731 176.300 -0.418 0.000 1.200 156 M CA -1.071 54.157 55.300 -0.121 0.000 0.944 156 M CB 2.036 34.578 32.600 -0.097 0.000 1.691 156 M HN 0.075 nan 8.290 nan 0.000 0.471 157 L N 2.491 123.293 121.223 -0.702 0.000 2.272 157 L HA 0.566 4.906 4.340 0.000 0.000 0.289 157 L C -1.375 175.287 176.870 -0.346 0.000 1.032 157 L CA -0.110 54.346 54.840 -0.640 0.000 0.810 157 L CB 0.762 42.288 42.059 -0.890 0.000 1.205 157 L HN 0.518 nan 8.230 nan 0.000 0.422 158 I N 4.632 124.888 120.570 -0.524 0.000 2.354 158 I HA 0.615 4.785 4.170 0.000 0.000 0.292 158 I C 0.569 176.513 176.117 -0.287 0.000 0.989 158 I CA 0.012 61.044 61.300 -0.448 0.000 1.188 158 I CB 1.720 39.338 38.000 -0.636 0.000 1.342 158 I HN 0.695 nan 8.210 nan 0.000 0.457 159 G N 5.018 113.741 108.800 -0.130 0.000 2.461 159 G HA2 0.534 4.494 3.960 0.000 0.000 0.323 159 G HA3 0.534 4.494 3.960 0.000 0.000 0.323 159 G C -0.935 173.903 174.900 -0.103 0.000 1.229 159 G CA -0.508 44.547 45.100 -0.076 0.000 0.941 159 G HN 0.496 nan 8.290 nan 0.000 0.477 160 N N 1.279 119.904 118.700 -0.125 0.000 2.296 160 N HA 0.368 5.108 4.740 0.000 0.000 0.294 160 N C -1.496 173.867 175.510 -0.245 0.000 1.033 160 N CA -0.632 52.309 53.050 -0.181 0.000 0.839 160 N CB 2.496 40.870 38.487 -0.187 0.000 1.395 160 N HN 0.455 nan 8.380 nan 0.000 0.479 161 N N 1.584 120.106 118.700 -0.297 0.000 2.397 161 N HA 0.338 5.078 4.740 0.000 0.000 0.291 161 N C -1.541 173.737 175.510 -0.387 0.000 1.065 161 N CA -0.387 52.477 53.050 -0.311 0.000 0.884 161 N CB 1.134 39.450 38.487 -0.285 0.000 1.551 161 N HN 0.323 nan 8.380 nan 0.000 0.487 162 F N 3.472 123.364 119.950 -0.097 0.000 2.462 162 F HA 0.335 4.862 4.527 0.000 0.000 0.354 162 F C 0.985 176.705 175.800 -0.133 0.000 1.192 162 F CA -0.429 57.517 58.000 -0.091 0.000 1.173 162 F CB 0.427 39.394 39.000 -0.056 0.000 1.402 162 F HN 0.143 nan 8.300 nan 0.000 0.595 163 M N 2.519 122.094 119.600 -0.042 0.000 2.291 163 M HA 0.673 5.153 4.480 0.000 0.000 0.324 163 M C -0.125 176.283 176.300 0.180 0.000 1.148 163 M CA -0.434 54.817 55.300 -0.082 0.000 1.104 163 M CB 1.624 33.896 32.600 -0.547 0.000 1.483 163 M HN 0.483 nan 8.290 nan 0.000 0.467 164 A N 2.708 125.730 122.820 0.335 0.000 2.488 164 A HA 0.709 5.029 4.320 0.000 0.000 0.295 164 A C -1.352 176.426 177.584 0.324 0.000 1.045 164 A CA -0.686 51.532 52.037 0.300 0.000 0.703 164 A CB 1.217 20.314 19.000 0.161 0.000 1.271 164 A HN 0.790 nan 8.150 nan 0.000 0.400 165 L N 2.322 123.614 121.223 0.115 0.000 2.292 165 L HA 0.387 4.727 4.340 0.000 0.000 0.284 165 L C 0.323 177.218 176.870 0.042 0.000 1.065 165 L CA -0.492 54.283 54.840 -0.109 0.000 0.806 165 L CB 1.537 43.426 42.059 -0.283 0.000 1.175 165 L HN 0.703 nan 8.230 nan 0.000 0.431 166 K N 3.819 124.195 120.400 -0.041 0.000 2.270 166 K HA 0.477 4.797 4.320 0.000 0.000 0.276 166 K C -0.847 175.679 176.600 -0.124 0.000 1.023 166 K CA -0.256 55.943 56.287 -0.147 0.000 0.955 166 K CB 0.898 33.330 32.500 -0.113 0.000 0.975 166 K HN 0.409 nan 8.250 nan 0.000 0.471 167 L N 1.775 122.910 121.223 -0.147 0.000 2.334 167 L HA 0.278 4.618 4.340 0.000 0.000 0.273 167 L C 0.348 177.162 176.870 -0.093 0.000 1.013 167 L CA -0.807 53.973 54.840 -0.101 0.000 0.816 167 L CB 1.639 43.653 42.059 -0.075 0.000 1.278 167 L HN 0.663 nan 8.230 nan 0.000 0.431 168 E N 1.312 121.465 120.200 -0.078 0.000 2.417 168 E HA 0.157 4.507 4.350 0.000 0.000 0.261 168 E C 0.857 177.425 176.600 -0.053 0.000 1.000 168 E CA 0.965 57.329 56.400 -0.059 0.000 0.919 168 E CB 0.400 30.067 29.700 -0.055 0.000 0.955 168 E HN 0.810 nan 8.360 nan 0.000 0.455 169 G N 2.778 111.552 108.800 -0.044 0.000 2.175 169 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 169 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 169 G C 0.511 175.388 174.900 -0.038 0.000 0.982 169 G CA -0.086 44.993 45.100 -0.035 0.000 0.641 169 G HN 1.415 nan 8.290 nan 0.000 0.527 170 G N -1.658 107.107 108.800 -0.058 0.000 2.662 170 G HA2 0.545 4.505 3.960 0.000 0.000 0.686 170 G HA3 0.545 4.505 3.960 0.000 0.000 0.686 170 G C 1.047 175.897 174.900 -0.083 0.000 1.271 170 G CA 0.966 46.023 45.100 -0.071 0.000 0.816 170 G HN 2.668 nan 8.290 nan 0.000 0.608 171 G N -0.641 108.094 108.800 -0.108 0.000 2.712 171 G HA2 0.396 4.356 3.960 0.000 0.000 0.683 171 G HA3 0.396 4.356 3.960 0.000 0.000 0.683 171 G C -0.585 174.192 174.900 -0.205 0.000 1.320 171 G CA 0.581 45.646 45.100 -0.059 0.000 0.847 171 G HN 2.014 nan 8.290 nan 0.000 0.553 172 H N -1.457 117.656 119.070 0.070 0.000 2.731 172 H HA 0.657 5.213 4.556 0.000 0.000 0.368 172 H C -0.940 174.498 175.328 0.183 0.000 1.168 172 H CA -0.432 55.677 56.048 0.101 0.000 1.181 172 H CB 1.897 31.707 29.762 0.079 0.000 1.743 172 H HN 0.727 nan 8.280 nan 0.000 0.547 173 Y N 2.569 122.971 120.300 0.170 0.000 2.338 173 Y HA 0.380 4.930 4.550 0.000 0.000 0.328 173 Y C -1.582 174.456 175.900 0.231 0.000 0.965 173 Y CA -1.031 57.166 58.100 0.161 0.000 1.208 173 Y CB 0.335 38.856 38.460 0.102 0.000 1.132 173 Y HN 0.472 nan 8.280 nan 0.000 0.469 174 L N 6.001 127.215 121.223 -0.013 0.000 2.375 174 L HA 0.535 4.875 4.340 0.000 0.000 0.271 174 L C -0.374 176.422 176.870 -0.123 0.000 1.107 174 L CA -0.724 54.109 54.840 -0.012 0.000 0.806 174 L CB 1.236 43.320 42.059 0.043 0.000 1.146 174 L HN 0.756 nan 8.230 nan 0.000 0.447 175 C N 2.800 122.082 119.300 -0.031 0.000 2.642 175 C HA 0.278 4.738 4.460 0.000 0.000 0.344 175 C C -0.304 174.691 174.990 0.007 0.000 1.110 175 C CA -0.620 58.299 59.018 -0.165 0.000 1.298 175 C CB 1.479 29.012 27.740 -0.345 0.000 1.827 175 C HN 0.930 nan 8.230 nan 0.000 0.467 176 E N 3.885 124.083 120.200 -0.003 0.000 2.200 176 E HA 0.498 4.848 4.350 0.000 0.000 0.283 176 E C -1.331 175.321 176.600 0.086 0.000 1.015 176 E CA -0.326 56.090 56.400 0.027 0.000 0.819 176 E CB 0.638 30.343 29.700 0.008 0.000 1.081 176 E HN 0.536 nan 8.360 nan 0.000 0.397 177 F N 3.528 123.308 119.950 -0.283 0.000 2.420 177 F HA 0.357 4.884 4.527 0.000 0.000 0.342 177 F C 0.413 176.056 175.800 -0.262 0.000 1.113 177 F CA -0.769 57.064 58.000 -0.279 0.000 1.059 177 F CB 1.430 40.247 39.000 -0.305 0.000 1.128 177 F HN 0.301 nan 8.300 nan 0.000 0.475 178 K N 2.785 123.104 120.400 -0.134 0.000 2.559 178 K HA 0.443 4.763 4.320 0.000 0.000 0.249 178 K C -1.367 175.107 176.600 -0.210 0.000 0.958 178 K CA -0.281 55.915 56.287 -0.151 0.000 0.901 178 K CB 1.008 33.429 32.500 -0.133 0.000 1.124 178 K HN 0.681 nan 8.250 nan 0.000 0.437 179 T N 2.341 116.744 114.554 -0.252 0.000 2.779 179 T HA 0.284 4.634 4.350 0.000 0.000 0.280 179 T C -0.532 173.837 174.700 -0.552 0.000 0.987 179 T CA -0.494 61.345 62.100 -0.435 0.000 0.966 179 T CB 1.572 70.073 68.868 -0.612 0.000 0.933 179 T HN 0.371 nan 8.240 nan 0.000 0.442 180 T N 3.653 117.922 114.554 -0.474 0.000 2.772 180 T HA 0.429 4.779 4.350 0.000 0.000 0.288 180 T C -0.860 173.628 174.700 -0.354 0.000 0.994 180 T CA -0.497 61.382 62.100 -0.368 0.000 0.951 180 T CB 0.094 68.850 68.868 -0.186 0.000 0.933 180 T HN 0.417 nan 8.240 nan 0.000 0.447 181 Y N 2.240 122.528 120.300 -0.019 0.000 2.328 181 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 181 Y C 0.781 176.785 175.900 0.173 0.000 1.008 181 Y CA -0.968 57.223 58.100 0.151 0.000 1.129 181 Y CB 0.994 39.477 38.460 0.038 0.000 1.185 181 Y HN 0.344 nan 8.280 nan 0.000 0.476 182 K N 2.836 123.508 120.400 0.453 0.000 2.521 182 K HA 0.659 4.979 4.320 0.000 0.000 0.248 182 K C -0.586 176.229 176.600 0.359 0.000 0.978 182 K CA -0.656 55.837 56.287 0.343 0.000 0.947 182 K CB 1.535 34.135 32.500 0.167 0.000 1.165 182 K HN 0.753 nan 8.250 nan 0.000 0.445 183 A N 2.511 125.520 122.820 0.316 0.000 2.462 183 A HA 0.083 4.403 4.320 0.000 0.000 0.243 183 A C 0.523 178.115 177.584 0.013 0.000 1.076 183 A CA -0.064 51.983 52.037 0.017 0.000 0.773 183 A CB 0.267 19.024 19.000 -0.405 0.000 1.010 183 A HN 0.776 nan 8.150 nan 0.000 0.493 184 K N 0.377 120.762 120.400 -0.024 0.000 2.487 184 K HA 0.020 4.340 4.320 0.000 0.000 0.192 184 K C 0.207 176.785 176.600 -0.037 0.000 1.027 184 K CA 0.799 57.073 56.287 -0.021 0.000 1.054 184 K CB -0.112 32.375 32.500 -0.022 0.000 0.824 184 K HN 0.761 nan 8.250 nan 0.000 0.510 185 K N 0.271 120.631 120.400 -0.067 0.000 2.508 185 K HA 0.377 4.697 4.320 0.000 0.000 0.260 185 K C -3.094 173.456 176.600 -0.083 0.000 0.949 185 K CA -2.041 54.208 56.287 -0.062 0.000 0.834 185 K CB 1.465 33.928 32.500 -0.062 0.000 1.365 185 K HN -0.321 nan 8.250 nan 0.000 0.437 186 P HA -0.010 nan 4.420 nan 0.000 0.267 186 P C -0.246 177.001 177.300 -0.088 0.000 1.205 186 P CA -0.350 62.720 63.100 -0.051 0.000 0.765 186 P CB 0.868 32.555 31.700 -0.023 0.000 0.828 187 V N 0.214 120.058 119.914 -0.117 0.000 3.164 187 V HA 0.548 4.668 4.120 0.000 0.000 0.313 187 V C -0.034 176.019 176.094 -0.069 0.000 1.188 187 V CA -1.430 60.783 62.300 -0.145 0.000 1.058 187 V CB 1.768 33.402 31.823 -0.315 0.000 1.110 187 V HN 0.375 nan 8.190 nan 0.000 0.453 188 K N 1.846 122.209 120.400 -0.062 0.000 2.339 188 K HA 0.350 4.670 4.320 0.000 0.000 0.286 188 K C -0.500 176.113 176.600 0.022 0.000 1.050 188 K CA -0.520 55.757 56.287 -0.016 0.000 0.956 188 K CB 0.572 33.059 32.500 -0.022 0.000 0.990 188 K HN 0.665 nan 8.250 nan 0.000 0.475 189 M N 6.300 125.936 119.600 0.060 0.000 2.180 189 M HA 0.257 4.737 4.480 0.000 0.000 0.358 189 M C -1.947 174.400 176.300 0.078 0.000 1.233 189 M CA -2.667 52.697 55.300 0.106 0.000 1.114 189 M CB 0.350 33.008 32.600 0.097 0.000 1.594 189 M HN 0.513 nan 8.290 nan 0.000 0.467 190 P HA 0.358 nan 4.420 nan 0.000 0.278 190 P C 0.108 177.492 177.300 0.139 0.000 1.258 190 P CA -0.304 62.840 63.100 0.072 0.000 0.811 190 P CB 0.715 32.433 31.700 0.030 0.000 1.063 191 G N -0.414 108.477 108.800 0.150 0.000 2.535 191 G HA2 0.152 4.112 3.960 0.000 0.000 0.282 191 G HA3 0.152 4.112 3.960 0.000 0.000 0.282 191 G C -1.057 174.043 174.900 0.333 0.000 1.350 191 G CA -0.544 44.682 45.100 0.211 0.000 1.039 191 G HN 0.473 nan 8.290 nan 0.000 0.509 192 Y N 2.232 122.621 120.300 0.148 0.000 2.569 192 Y HA 0.277 4.827 4.550 0.000 0.000 0.332 192 Y C 0.974 176.925 175.900 0.085 0.000 1.120 192 Y CA 0.528 58.672 58.100 0.073 0.000 1.416 192 Y CB -0.190 38.277 38.460 0.013 0.000 1.210 192 Y HN 0.672 nan 8.280 nan 0.000 0.528 193 H N 3.207 122.050 119.070 -0.379 0.000 2.928 193 H HA 0.411 4.967 4.556 0.000 0.000 0.285 193 H C -2.055 172.921 175.328 -0.587 0.000 1.438 193 H CA -1.098 54.786 56.048 -0.274 0.000 1.176 193 H CB 0.922 30.647 29.762 -0.063 0.000 1.864 193 H HN 0.518 nan 8.280 nan 0.000 0.567 194 Y N -0.661 119.586 120.300 -0.088 0.000 2.545 194 Y HA 0.513 5.063 4.550 0.000 0.000 0.348 194 Y C -0.459 175.379 175.900 -0.104 0.000 1.002 194 Y CA -0.986 57.017 58.100 -0.160 0.000 1.039 194 Y CB 2.721 41.120 38.460 -0.101 0.000 1.271 194 Y HN 0.406 nan 8.280 nan 0.000 0.467 195 V N 3.018 122.937 119.914 0.009 0.000 2.407 195 V HA 0.294 4.414 4.120 0.000 0.000 0.291 195 V C -0.948 175.126 176.094 -0.034 0.000 1.018 195 V CA -0.975 61.293 62.300 -0.053 0.000 0.842 195 V CB 1.413 33.176 31.823 -0.100 0.000 0.996 195 V HN 0.685 nan 8.190 nan 0.000 0.426 196 D N 4.991 125.369 120.400 -0.038 0.000 2.225 196 D HA 0.510 5.150 4.640 0.000 0.000 0.248 196 D C -0.053 176.222 176.300 -0.041 0.000 1.096 196 D CA -0.210 53.768 54.000 -0.037 0.000 0.863 196 D CB 1.798 42.578 40.800 -0.034 0.000 1.156 196 D HN 0.397 nan 8.370 nan 0.000 0.450 197 R N 1.278 121.750 120.500 -0.046 0.000 2.807 197 R HA 0.461 4.801 4.340 0.000 0.000 0.276 197 R C -0.256 176.033 176.300 -0.017 0.000 0.979 197 R CA -0.907 55.169 56.100 -0.040 0.000 0.928 197 R CB 2.703 32.958 30.300 -0.075 0.000 1.191 197 R HN 0.215 nan 8.270 nan 0.000 0.471 198 K N 3.391 123.795 120.400 0.008 0.000 2.545 198 K HA 0.352 4.672 4.320 0.000 0.000 0.252 198 K C -1.609 175.024 176.600 0.056 0.000 0.948 198 K CA -0.472 55.837 56.287 0.037 0.000 0.827 198 K CB 1.287 33.812 32.500 0.043 0.000 1.128 198 K HN 0.497 nan 8.250 nan 0.000 0.429 199 L N 4.624 125.897 121.223 0.083 0.000 2.319 199 L HA 0.506 4.846 4.340 0.000 0.000 0.281 199 L C -1.488 175.489 176.870 0.179 0.000 1.005 199 L CA -0.458 54.454 54.840 0.121 0.000 0.828 199 L CB 1.300 43.419 42.059 0.101 0.000 1.227 199 L HN 0.755 nan 8.230 nan 0.000 0.415 200 D N 3.966 124.466 120.400 0.167 0.000 2.780 200 D HA 0.242 4.882 4.640 0.000 0.000 0.242 200 D C -0.638 175.777 176.300 0.191 0.000 1.135 200 D CA -0.280 53.824 54.000 0.175 0.000 0.859 200 D CB 3.249 44.127 40.800 0.130 0.000 1.530 200 D HN 0.144 nan 8.370 nan 0.000 0.493 201 V N 2.399 122.444 119.914 0.218 0.000 2.415 201 V HA 0.043 4.163 4.120 0.000 0.000 0.267 201 V C 1.690 177.889 176.094 0.174 0.000 1.042 201 V CA 0.438 62.871 62.300 0.222 0.000 1.000 201 V CB 0.589 32.570 31.823 0.263 0.000 1.015 201 V HN 0.705 nan 8.190 nan 0.000 0.478 202 T N 1.151 115.782 114.554 0.129 0.000 3.051 202 T HA 0.148 4.498 4.350 0.000 0.000 0.255 202 T C 0.711 175.438 174.700 0.046 0.000 1.085 202 T CA 0.081 62.230 62.100 0.082 0.000 1.109 202 T CB 0.161 69.062 68.868 0.057 0.000 0.921 202 T HN 0.489 nan 8.240 nan 0.000 0.488 203 N N 0.854 119.581 118.700 0.046 0.000 2.710 203 N HA 0.421 5.161 4.740 0.000 0.000 0.257 203 N C -1.911 173.583 175.510 -0.026 0.000 1.327 203 N CA -0.590 52.428 53.050 -0.053 0.000 0.861 203 N CB 2.270 40.705 38.487 -0.086 0.000 1.532 203 N HN 0.718 nan 8.380 nan 0.000 0.499 204 H N -1.829 117.125 119.070 -0.192 0.000 3.005 204 H HA 0.434 4.990 4.556 0.000 0.000 0.311 204 H C -0.935 174.185 175.328 -0.347 0.000 1.366 204 H CA -1.032 54.825 56.048 -0.318 0.000 1.210 204 H CB 0.231 29.720 29.762 -0.455 0.000 1.894 204 H HN 0.505 nan 8.280 nan 0.000 0.520 205 N N 0.424 118.961 118.700 -0.271 0.000 2.405 205 N HA 0.180 4.920 4.740 0.000 0.000 0.269 205 N C 0.369 175.721 175.510 -0.264 0.000 1.249 205 N CA -0.785 52.110 53.050 -0.258 0.000 0.974 205 N CB 0.830 39.210 38.487 -0.179 0.000 1.204 205 N HN 0.784 nan 8.380 nan 0.000 0.565 206 K N -1.321 118.963 120.400 -0.193 0.000 2.147 206 K HA -0.131 4.189 4.320 0.000 0.000 0.205 206 K C -0.042 176.484 176.600 -0.122 0.000 1.049 206 K CA 1.752 57.951 56.287 -0.147 0.000 0.936 206 K CB -0.195 32.252 32.500 -0.088 0.000 0.722 206 K HN 0.731 nan 8.250 nan 0.000 0.446 207 D N -1.895 118.445 120.400 -0.099 0.000 2.440 207 D HA -0.038 4.602 4.640 0.000 0.000 0.216 207 D C -0.483 175.872 176.300 0.091 0.000 1.150 207 D CA -0.532 53.477 54.000 0.015 0.000 0.832 207 D CB -0.273 40.521 40.800 -0.009 0.000 0.992 207 D HN 0.166 nan 8.370 nan 0.000 0.502 208 Y N 0.103 120.334 120.300 -0.115 0.000 4.409 208 Y HA -0.316 4.234 4.550 0.000 0.000 0.228 208 Y C 1.764 177.497 175.900 -0.279 0.000 1.108 208 Y CA 0.965 58.930 58.100 -0.226 0.000 1.955 208 Y CB -2.732 35.575 38.460 -0.255 0.000 1.615 208 Y HN 0.298 nan 8.280 nan 0.000 0.665 209 T N -5.298 109.196 114.554 -0.100 0.000 3.055 209 T HA 0.188 4.538 4.350 0.000 0.000 0.265 209 T C 0.656 175.268 174.700 -0.148 0.000 1.111 209 T CA 0.918 62.959 62.100 -0.100 0.000 1.118 209 T CB 0.233 69.069 68.868 -0.054 0.000 0.909 209 T HN 0.224 nan 8.240 nan 0.000 0.501 210 S N 0.464 116.049 115.700 -0.191 0.000 2.561 210 S HA 0.690 5.160 4.470 0.000 0.000 0.303 210 S C -0.968 173.465 174.600 -0.278 0.000 1.110 210 S CA -0.736 57.340 58.200 -0.207 0.000 1.034 210 S CB 2.201 65.314 63.200 -0.144 0.000 1.010 210 S HN 0.233 nan 8.310 nan 0.000 0.482 211 V N 2.574 122.282 119.914 -0.343 0.000 2.841 211 V HA 0.532 4.652 4.120 0.000 0.000 0.310 211 V C -0.453 175.541 176.094 -0.166 0.000 1.090 211 V CA -0.755 61.334 62.300 -0.352 0.000 0.930 211 V CB 2.069 33.369 31.823 -0.873 0.000 1.014 211 V HN 0.868 nan 8.190 nan 0.000 0.425 212 E N 2.739 122.900 120.200 -0.065 0.000 2.187 212 E HA 0.598 4.948 4.350 0.000 0.000 0.268 212 E C -1.229 175.416 176.600 0.074 0.000 0.896 212 E CA -0.538 55.861 56.400 -0.001 0.000 0.766 212 E CB 1.905 31.595 29.700 -0.017 0.000 1.142 212 E HN 0.724 nan 8.360 nan 0.000 0.408 213 Q N 1.928 121.795 119.800 0.110 0.000 2.394 213 Q HA 0.483 4.823 4.340 0.000 0.000 0.273 213 Q C -1.491 174.582 176.000 0.122 0.000 1.089 213 Q CA -0.829 55.072 55.803 0.163 0.000 0.812 213 Q CB 2.601 31.489 28.738 0.249 0.000 1.353 213 Q HN 0.581 nan 8.270 nan 0.000 0.438 214 C N 1.728 121.101 119.300 0.122 0.000 2.441 214 C HA 0.645 5.105 4.460 0.000 0.000 0.318 214 C C -1.018 174.032 174.990 0.100 0.000 1.222 214 C CA -0.107 58.968 59.018 0.095 0.000 1.474 214 C CB 1.009 28.796 27.740 0.079 0.000 2.125 214 C HN 1.001 nan 8.230 nan 0.000 0.479 215 E N 5.126 125.377 120.200 0.086 0.000 2.256 215 E HA 0.621 4.971 4.350 0.000 0.000 0.268 215 E C -1.281 175.360 176.600 0.067 0.000 0.877 215 E CA -0.584 55.860 56.400 0.074 0.000 0.757 215 E CB 1.271 31.012 29.700 0.068 0.000 1.183 215 E HN 0.697 nan 8.360 nan 0.000 0.418 216 I N 2.803 123.406 120.570 0.056 0.000 2.378 216 I HA 0.363 4.533 4.170 0.000 0.000 0.291 216 I C -0.567 175.569 176.117 0.032 0.000 0.992 216 I CA -0.740 60.592 61.300 0.052 0.000 1.154 216 I CB 1.242 39.270 38.000 0.046 0.000 1.315 216 I HN 0.373 nan 8.210 nan 0.000 0.448 217 S N 7.267 122.988 115.700 0.035 0.000 2.647 217 S HA 0.712 5.182 4.470 0.000 0.000 0.300 217 S C -0.416 174.177 174.600 -0.012 0.000 1.129 217 S CA -0.477 57.726 58.200 0.004 0.000 1.029 217 S CB 1.938 65.143 63.200 0.008 0.000 1.007 217 S HN 0.404 nan 8.310 nan 0.000 0.484 218 I N 2.390 122.931 120.570 -0.048 0.000 2.468 218 I HA 0.517 4.687 4.170 0.000 0.000 0.285 218 I C 0.158 176.183 176.117 -0.153 0.000 1.039 218 I CA -0.798 60.453 61.300 -0.081 0.000 1.074 218 I CB 1.717 39.693 38.000 -0.041 0.000 1.228 218 I HN 0.696 nan 8.210 nan 0.000 0.436 219 A N 6.793 129.420 122.820 -0.320 0.000 2.371 219 A HA 0.839 5.159 4.320 0.000 0.000 0.257 219 A C -0.015 177.437 177.584 -0.221 0.000 1.089 219 A CA -0.091 51.687 52.037 -0.433 0.000 0.794 219 A CB 0.487 18.731 19.000 -1.261 0.000 1.029 219 A HN 0.905 nan 8.150 nan 0.000 0.488 220 R N 0.521 120.974 120.500 -0.079 0.000 2.716 220 R HA 0.568 4.908 4.340 0.000 0.000 0.271 220 R C -1.199 175.170 176.300 0.116 0.000 1.028 220 R CA -1.005 55.097 56.100 0.003 0.000 0.883 220 R CB 1.075 31.381 30.300 0.010 0.000 1.250 220 R HN 0.517 nan 8.270 nan 0.000 0.465 221 K N 0.784 121.251 120.400 0.112 0.000 2.102 221 K HA 0.347 4.667 4.320 0.000 0.000 0.244 221 K C -2.258 174.466 176.600 0.206 0.000 1.021 221 K CA -1.865 54.531 56.287 0.181 0.000 0.913 221 K CB 0.535 33.110 32.500 0.124 0.000 1.062 221 K HN 0.408 nan 8.250 nan 0.000 0.485 222 P HA -0.113 nan 4.420 nan 0.000 0.262 222 P C 0.561 177.897 177.300 0.061 0.000 1.182 222 P CA 0.112 63.330 63.100 0.197 0.000 0.761 222 P CB 0.465 32.325 31.700 0.268 0.000 0.795 223 V N 3.601 123.498 119.914 -0.028 0.000 2.261 223 V HA -0.148 3.972 4.120 0.000 0.000 0.246 223 V C 1.132 177.221 176.094 -0.009 0.000 1.047 223 V CA 1.594 63.876 62.300 -0.030 0.000 1.015 223 V CB -0.346 31.435 31.823 -0.070 0.000 0.642 223 V HN 0.313 nan 8.190 nan 0.000 0.446 224 V N 0.827 120.735 119.914 -0.010 0.000 2.348 224 V HA 0.758 4.878 4.120 0.000 0.000 0.270 224 V C 0.107 176.215 176.094 0.023 0.000 1.037 224 V CA 0.353 62.654 62.300 0.002 0.000 0.872 224 V CB 0.266 32.086 31.823 -0.006 0.000 1.002 224 V HN 0.463 nan 8.190 nan 0.000 0.464 225 A N 0.000 122.835 122.820 0.026 0.000 2.254 225 A HA 0.000 4.320 4.320 0.000 0.000 0.244 225 A CA 0.000 52.058 52.037 0.034 0.000 0.836 225 A CB 0.000 19.032 19.000 0.054 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486