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 2vam_1_A DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNK GSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGF 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.535 177.584 -0.082 0.000 1.274 12 A CA 0.000 51.951 52.037 -0.144 0.000 0.836 12 A CB 0.000 18.889 19.000 -0.184 0.000 0.831 13 S N 1.761 117.407 115.700 -0.089 0.000 2.404 13 S HA 0.649 5.123 4.470 0.007 0.000 0.309 13 S C -0.477 174.111 174.600 -0.020 0.000 1.076 13 S CA -0.366 57.804 58.200 -0.048 0.000 1.095 13 S CB -0.730 62.440 63.200 -0.051 0.000 0.972 13 S HN 0.492 nan 8.310 nan 0.000 0.484 14 I N 5.608 126.182 120.570 0.006 0.000 2.362 14 I HA 0.436 4.610 4.170 0.007 0.000 0.289 14 I C -0.101 176.034 176.117 0.031 0.000 0.994 14 I CA -0.630 60.705 61.300 0.058 0.000 1.158 14 I CB 1.564 39.643 38.000 0.131 0.000 1.315 14 I HN 0.395 nan 8.210 nan 0.000 0.451 15 K N 5.963 126.398 120.400 0.059 0.000 2.292 15 K HA 0.632 4.956 4.320 0.007 0.000 0.257 15 K C -1.169 175.506 176.600 0.125 0.000 0.940 15 K CA -0.824 55.484 56.287 0.034 0.000 0.811 15 K CB 3.042 35.555 32.500 0.023 0.000 1.120 15 K HN 0.258 nan 8.250 nan 0.000 0.428 16 V N 4.776 124.717 119.914 0.044 0.000 2.357 16 V HA 0.297 4.421 4.120 0.007 0.000 0.284 16 V C -0.240 175.935 176.094 0.134 0.000 1.018 16 V CA -0.888 61.487 62.300 0.125 0.000 0.841 16 V CB 1.089 32.927 31.823 0.025 0.000 0.991 16 V HN 0.589 nan 8.190 nan 0.000 0.437 17 I N 4.327 124.982 120.570 0.142 0.000 2.330 17 I HA 0.486 4.660 4.170 0.007 0.000 0.289 17 I C 0.841 177.027 176.117 0.115 0.000 1.001 17 I CA -0.216 61.153 61.300 0.114 0.000 1.193 17 I CB 1.084 39.134 38.000 0.082 0.000 1.345 17 I HN 0.630 nan 8.210 nan 0.000 0.461 18 G N 5.793 114.659 108.800 0.110 0.000 2.338 18 G HA2 0.524 4.488 3.960 0.007 0.000 0.298 18 G HA3 0.524 4.488 3.960 0.007 0.000 0.298 18 G C -0.565 174.373 174.900 0.063 0.000 1.140 18 G CA -0.264 44.887 45.100 0.085 0.000 0.860 18 G HN 0.381 nan 8.290 nan 0.000 0.470 19 V N 2.452 122.397 119.914 0.053 0.000 2.444 19 V HA 0.836 4.960 4.120 0.007 0.000 0.294 19 V C 0.844 176.958 176.094 0.034 0.000 1.022 19 V CA 0.443 62.768 62.300 0.041 0.000 0.850 19 V CB 0.422 32.268 31.823 0.038 0.000 0.992 19 V HN 1.694 nan 8.190 nan 0.000 0.426 20 G N 4.130 112.947 108.800 0.028 0.000 2.782 20 G HA2 0.056 4.020 3.960 0.007 0.000 0.228 20 G HA3 0.056 4.020 3.960 0.007 0.000 0.228 20 G C 0.856 175.770 174.900 0.023 0.000 1.372 20 G CA 0.087 45.201 45.100 0.023 0.000 0.862 20 G HN 1.334 nan 8.290 nan 0.000 0.547 21 G N -0.298 108.512 108.800 0.018 0.000 2.446 21 G HA2 0.177 4.141 3.960 0.007 0.000 0.217 21 G HA3 0.177 4.141 3.960 0.007 0.000 0.217 21 G C 2.041 176.957 174.900 0.026 0.000 1.168 21 G CA 2.241 47.349 45.100 0.014 0.000 0.771 21 G HN 1.975 nan 8.290 nan 0.000 0.551 22 G N 0.806 109.628 108.800 0.038 0.000 2.476 22 G HA2 -0.001 3.963 3.960 0.007 0.000 0.218 22 G HA3 -0.001 3.963 3.960 0.007 0.000 0.218 22 G C 1.797 176.725 174.900 0.046 0.000 1.164 22 G CA 1.457 46.589 45.100 0.053 0.000 0.768 22 G HN 0.644 nan 8.290 nan 0.000 0.560 23 G N 0.609 109.434 108.800 0.042 0.000 2.422 23 G HA2 -0.234 3.730 3.960 0.007 0.000 0.218 23 G HA3 -0.234 3.730 3.960 0.007 0.000 0.218 23 G C 1.709 176.634 174.900 0.042 0.000 1.140 23 G CA 1.149 46.277 45.100 0.047 0.000 0.775 23 G HN 0.481 nan 8.290 nan 0.000 0.545 24 N N 1.363 120.082 118.700 0.032 0.000 2.069 24 N HA -0.112 4.632 4.740 0.007 0.000 0.191 24 N C 2.000 177.516 175.510 0.010 0.000 1.031 24 N CA 1.664 54.726 53.050 0.020 0.000 0.852 24 N CB -0.359 38.136 38.487 0.013 0.000 1.018 24 N HN 0.204 nan 8.380 nan 0.000 0.423 25 N N 0.072 118.782 118.700 0.017 0.000 2.188 25 N HA -0.001 4.743 4.740 0.007 0.000 0.184 25 N C 1.502 177.019 175.510 0.013 0.000 1.018 25 N CA 1.281 54.341 53.050 0.016 0.000 0.858 25 N CB -0.573 37.935 38.487 0.035 0.000 0.989 25 N HN 0.368 nan 8.380 nan 0.000 0.426 26 A N 0.320 123.154 122.820 0.024 0.000 1.902 26 A HA -0.084 4.240 4.320 0.007 0.000 0.217 26 A C 2.369 179.956 177.584 0.004 0.000 1.181 26 A CA 1.290 53.340 52.037 0.022 0.000 0.623 26 A CB -0.827 18.194 19.000 0.035 0.000 0.818 26 A HN 0.106 nan 8.150 nan 0.000 0.443 27 V N 0.720 120.637 119.914 0.005 0.000 2.295 27 V HA -0.255 3.869 4.120 0.007 0.000 0.246 27 V C 2.323 178.310 176.094 -0.178 0.000 1.049 27 V CA 2.246 64.524 62.300 -0.037 0.000 1.024 27 V CB -1.062 30.775 31.823 0.024 0.000 0.648 27 V HN 0.550 nan 8.190 nan 0.000 0.447 28 N N 0.129 118.760 118.700 -0.116 0.000 2.104 28 N HA -0.199 4.545 4.740 0.007 0.000 0.190 28 N C 1.936 177.378 175.510 -0.114 0.000 1.024 28 N CA 1.367 54.343 53.050 -0.124 0.000 0.853 28 N CB -0.419 38.028 38.487 -0.066 0.000 1.008 28 N HN 0.279 nan 8.380 nan 0.000 0.424 29 R N 0.264 120.722 120.500 -0.070 0.000 2.115 29 R HA 0.134 4.478 4.340 0.007 0.000 0.230 29 R C 2.018 178.284 176.300 -0.057 0.000 1.111 29 R CA 1.072 57.145 56.100 -0.045 0.000 0.976 29 R CB -0.159 30.134 30.300 -0.012 0.000 0.870 29 R HN 0.285 nan 8.270 nan 0.000 0.445 30 M N -0.871 118.681 119.600 -0.079 0.000 2.132 30 M HA -0.084 4.400 4.480 0.007 0.000 0.263 30 M C 2.004 178.230 176.300 -0.123 0.000 1.065 30 M CA 1.544 56.813 55.300 -0.053 0.000 1.122 30 M CB -0.219 32.411 32.600 0.050 0.000 1.365 30 M HN 0.092 nan 8.290 nan 0.000 0.411 31 I N 0.150 120.525 120.570 -0.324 0.000 2.226 31 I HA -0.268 3.906 4.170 0.007 0.000 0.245 31 I C 2.163 178.202 176.117 -0.130 0.000 1.100 31 I CA 1.423 62.537 61.300 -0.310 0.000 1.374 31 I CB -0.386 37.359 38.000 -0.425 0.000 1.057 31 I HN 0.321 nan 8.210 nan 0.000 0.413 32 E N 0.728 120.866 120.200 -0.104 0.000 2.085 32 E HA -0.192 4.162 4.350 0.007 0.000 0.194 32 E C 1.387 177.968 176.600 -0.032 0.000 0.994 32 E CA 1.033 57.400 56.400 -0.055 0.000 0.801 32 E CB -0.104 29.571 29.700 -0.043 0.000 0.743 32 E HN 0.482 nan 8.360 nan 0.000 0.453 33 N N 0.885 119.569 118.700 -0.027 0.000 2.370 33 N HA -0.038 4.706 4.740 0.007 0.000 0.198 33 N C -0.692 174.823 175.510 0.008 0.000 1.156 33 N CA 0.262 53.309 53.050 -0.006 0.000 0.839 33 N CB 0.404 38.890 38.487 -0.001 0.000 0.989 33 N HN 0.163 nan 8.380 nan 0.000 0.468 34 E N -0.005 120.199 120.200 0.006 0.000 2.360 34 E HA -0.160 4.194 4.350 0.007 0.000 0.238 34 E C -0.722 175.913 176.600 0.058 0.000 1.186 34 E CA -0.003 56.415 56.400 0.029 0.000 0.719 34 E CB -1.266 28.447 29.700 0.022 0.000 1.236 34 E HN 0.059 nan 8.360 nan 0.000 0.386 35 V N 1.853 121.820 119.914 0.088 0.000 2.485 35 V HA -0.067 4.057 4.120 0.007 0.000 0.287 35 V C 0.937 177.112 176.094 0.135 0.000 1.022 35 V CA 0.607 62.973 62.300 0.110 0.000 1.067 35 V CB 0.868 32.778 31.823 0.145 0.000 0.967 35 V HN 0.195 nan 8.190 nan 0.000 0.479 36 Q N 2.769 122.613 119.800 0.072 0.000 2.180 36 Q HA 0.514 4.858 4.340 0.007 0.000 0.241 36 Q C 1.282 177.294 176.000 0.020 0.000 0.970 36 Q CA 0.183 56.019 55.803 0.055 0.000 0.919 36 Q CB 1.324 30.086 28.738 0.040 0.000 1.222 36 Q HN 1.029 nan 8.270 nan 0.000 0.482 37 G N -0.569 108.236 108.800 0.009 0.000 2.162 37 G HA2 -0.247 3.717 3.960 0.007 0.000 0.260 37 G HA3 -0.247 3.717 3.960 0.007 0.000 0.260 37 G C 0.098 174.974 174.900 -0.040 0.000 0.976 37 G CA 0.525 45.621 45.100 -0.007 0.000 0.655 37 G HN 0.666 nan 8.290 nan 0.000 0.533 38 V N -3.248 116.601 119.914 -0.109 0.000 2.914 38 V HA 0.877 5.001 4.120 0.007 0.000 0.314 38 V C -0.201 175.706 176.094 -0.312 0.000 1.084 38 V CA -1.112 61.054 62.300 -0.224 0.000 0.963 38 V CB 2.204 33.809 31.823 -0.364 0.000 1.025 38 V HN 0.362 nan 8.190 nan 0.000 0.432 39 E N 1.533 121.578 120.200 -0.258 0.000 2.156 39 E HA 0.455 4.809 4.350 0.007 0.000 0.279 39 E C -1.765 174.689 176.600 -0.244 0.000 0.965 39 E CA -0.698 55.593 56.400 -0.181 0.000 0.789 39 E CB 1.317 30.984 29.700 -0.055 0.000 1.098 39 E HN 0.771 nan 8.360 nan 0.000 0.397 40 Y N 3.908 124.228 120.300 0.034 0.000 2.326 40 Y HA 0.390 4.943 4.550 0.005 0.000 0.337 40 Y C 0.067 175.986 175.900 0.031 0.000 1.023 40 Y CA -0.600 57.520 58.100 0.033 0.000 1.143 40 Y CB 1.026 39.500 38.460 0.022 0.000 1.183 40 Y HN 0.372 nan 8.280 nan 0.000 0.485 41 I N 3.363 124.042 120.570 0.183 0.000 2.439 41 I HA 0.523 4.697 4.170 0.007 0.000 0.285 41 I C -0.511 175.671 176.117 0.108 0.000 1.021 41 I CA -0.865 60.505 61.300 0.117 0.000 1.091 41 I CB 1.555 39.601 38.000 0.077 0.000 1.242 41 I HN 0.657 nan 8.210 nan 0.000 0.439 42 A N 6.728 129.598 122.820 0.084 0.000 2.274 42 A HA 0.752 5.076 4.320 0.007 0.000 0.309 42 A C -0.488 177.124 177.584 0.047 0.000 1.226 42 A CA -0.405 51.669 52.037 0.062 0.000 0.853 42 A CB 0.749 19.775 19.000 0.044 0.000 1.146 42 A HN 0.467 nan 8.150 nan 0.000 0.518 43 V N 3.637 123.577 119.914 0.043 0.000 2.448 43 V HA 0.514 4.638 4.120 0.007 0.000 0.295 43 V C -0.040 176.070 176.094 0.028 0.000 1.025 43 V CA -0.503 61.818 62.300 0.034 0.000 0.859 43 V CB 1.248 33.092 31.823 0.035 0.000 0.988 43 V HN 1.067 nan 8.190 nan 0.000 0.431 44 N N 1.738 120.452 118.700 0.022 0.000 2.823 44 N HA 0.384 5.128 4.740 0.007 0.000 0.251 44 N C 0.191 175.709 175.510 0.014 0.000 1.392 44 N CA -0.328 52.732 53.050 0.017 0.000 0.864 44 N CB 2.503 40.998 38.487 0.015 0.000 1.481 44 N HN 0.462 nan 8.380 nan 0.000 0.508 45 T N -0.976 113.585 114.554 0.012 0.000 2.990 45 T HA 0.086 4.440 4.350 0.007 0.000 0.249 45 T C -0.751 173.953 174.700 0.007 0.000 1.039 45 T CA 0.324 62.430 62.100 0.010 0.000 1.036 45 T CB -0.071 68.802 68.868 0.010 0.000 0.994 45 T HN 0.414 nan 8.240 nan 0.000 0.489 46 D N 1.170 121.574 120.400 0.007 0.000 2.380 46 D HA 0.472 5.116 4.640 0.007 0.000 0.230 46 D C 1.105 177.407 176.300 0.003 0.000 1.154 46 D CA -0.130 53.872 54.000 0.004 0.000 0.859 46 D CB 1.487 42.288 40.800 0.002 0.000 1.045 46 D HN 0.212 nan 8.370 nan 0.000 0.495 47 A N 4.179 127.001 122.820 0.003 0.000 1.902 47 A HA -0.222 4.102 4.320 0.007 0.000 0.217 47 A C 1.971 179.555 177.584 0.001 0.000 1.181 47 A CA 1.395 53.434 52.037 0.003 0.000 0.623 47 A CB -0.338 18.664 19.000 0.003 0.000 0.818 47 A HN 0.697 nan 8.150 nan 0.000 0.443 48 Q N -0.709 119.091 119.800 -0.001 0.000 2.030 48 Q HA -0.140 4.204 4.340 0.007 0.000 0.204 48 Q C 2.465 178.462 176.000 -0.004 0.000 0.986 48 Q CA 1.741 57.542 55.803 -0.003 0.000 0.843 48 Q CB -0.401 28.334 28.738 -0.005 0.000 0.904 48 Q HN 0.683 nan 8.270 nan 0.000 0.420 49 A N 0.459 123.277 122.820 -0.004 0.000 1.902 49 A HA -0.180 4.144 4.320 0.007 0.000 0.217 49 A C 2.006 179.590 177.584 -0.001 0.000 1.181 49 A CA 1.178 53.212 52.037 -0.005 0.000 0.623 49 A CB -0.657 18.340 19.000 -0.004 0.000 0.818 49 A HN 0.369 nan 8.150 nan 0.000 0.443 50 L N 0.488 121.713 121.223 0.002 0.000 2.083 50 L HA -0.140 4.204 4.340 0.007 0.000 0.209 50 L C 1.563 178.435 176.870 0.003 0.000 1.083 50 L CA 1.943 56.786 54.840 0.005 0.000 0.752 50 L CB -0.770 41.294 42.059 0.009 0.000 0.899 50 L HN 0.330 nan 8.230 nan 0.000 0.433 51 N N -0.606 118.094 118.700 0.001 0.000 2.573 51 N HA -0.057 4.687 4.740 0.007 0.000 0.187 51 N C 1.493 177.001 175.510 -0.004 0.000 1.107 51 N CA 0.758 53.808 53.050 -0.000 0.000 0.918 51 N CB -0.028 38.459 38.487 -0.001 0.000 0.966 51 N HN 0.426 nan 8.380 nan 0.000 0.448 52 L N -0.494 120.725 121.223 -0.006 0.000 2.607 52 L HA 0.138 4.482 4.340 0.007 0.000 0.228 52 L C 0.912 177.774 176.870 -0.013 0.000 1.123 52 L CA -0.119 54.715 54.840 -0.010 0.000 0.890 52 L CB 0.053 42.106 42.059 -0.010 0.000 1.103 52 L HN -0.065 nan 8.230 nan 0.000 0.468 53 S N 0.317 116.010 115.700 -0.010 0.000 2.562 53 S HA 0.040 4.514 4.470 0.007 0.000 0.281 53 S C 1.023 175.609 174.600 -0.024 0.000 1.333 53 S CA -0.089 58.101 58.200 -0.016 0.000 1.052 53 S CB 0.930 64.128 63.200 -0.003 0.000 0.884 53 S HN 0.216 nan 8.310 nan 0.000 0.506 54 K N 2.324 122.695 120.400 -0.048 0.000 2.367 54 K HA 0.264 4.588 4.320 0.007 0.000 0.194 54 K C 0.727 177.292 176.600 -0.059 0.000 1.027 54 K CA 0.108 56.359 56.287 -0.060 0.000 1.075 54 K CB 0.194 32.638 32.500 -0.093 0.000 0.845 54 K HN 0.703 nan 8.250 nan 0.000 0.529 55 A N 1.613 124.409 122.820 -0.040 0.000 2.483 55 A HA -0.030 4.294 4.320 0.007 0.000 0.238 55 A C 0.763 178.372 177.584 0.042 0.000 1.070 55 A CA 0.057 52.106 52.037 0.020 0.000 0.770 55 A CB 0.289 19.333 19.000 0.074 0.000 1.008 55 A HN 0.263 nan 8.150 nan 0.000 0.497 56 E N 0.577 120.822 120.200 0.076 0.000 2.072 56 E HA -0.046 4.307 4.350 0.007 0.000 0.190 56 E C -0.126 176.505 176.600 0.051 0.000 0.982 56 E CA 0.918 57.352 56.400 0.058 0.000 0.803 56 E CB -0.048 29.692 29.700 0.067 0.000 0.755 56 E HN 0.463 nan 8.360 nan 0.000 0.453 57 V N 2.428 122.380 119.914 0.065 0.000 2.385 57 V HA 0.145 4.269 4.120 0.007 0.000 0.269 57 V C -0.216 175.908 176.094 0.049 0.000 1.043 57 V CA -0.157 62.174 62.300 0.052 0.000 0.906 57 V CB 1.027 32.881 31.823 0.052 0.000 0.995 57 V HN 0.052 nan 8.190 nan 0.000 0.467 58 K N 5.566 125.987 120.400 0.035 0.000 2.394 58 K HA 0.601 4.925 4.320 0.007 0.000 0.260 58 K C -0.733 175.882 176.600 0.025 0.000 0.967 58 K CA -0.383 55.922 56.287 0.029 0.000 0.855 58 K CB 1.980 34.493 32.500 0.021 0.000 1.101 58 K HN 0.591 nan 8.250 nan 0.000 0.433 59 M N 3.378 122.994 119.600 0.027 0.000 2.018 59 M HA 0.143 4.627 4.480 0.007 0.000 0.311 59 M C -0.949 175.363 176.300 0.019 0.000 0.928 59 M CA -0.533 54.780 55.300 0.023 0.000 0.911 59 M CB 1.363 33.978 32.600 0.025 0.000 1.447 59 M HN 0.532 nan 8.290 nan 0.000 0.407 60 Q N 5.570 125.379 119.800 0.016 0.000 2.293 60 Q HA 0.428 4.772 4.340 0.007 0.000 0.263 60 Q C -1.041 174.967 176.000 0.013 0.000 1.002 60 Q CA -0.237 55.574 55.803 0.013 0.000 0.910 60 Q CB 0.664 29.408 28.738 0.011 0.000 1.185 60 Q HN 0.816 nan 8.270 nan 0.000 0.401 61 I N 0.002 120.579 120.570 0.013 0.000 2.648 61 I HA 0.709 4.883 4.170 0.007 0.000 0.304 61 I C 0.677 176.800 176.117 0.010 0.000 1.009 61 I CA -0.533 60.774 61.300 0.012 0.000 1.114 61 I CB 1.732 39.740 38.000 0.013 0.000 1.293 61 I HN 0.745 nan 8.210 nan 0.000 0.449 62 G N 3.193 111.998 108.800 0.009 0.000 2.273 62 G HA2 -0.244 3.720 3.960 0.007 0.000 0.280 62 G HA3 -0.244 3.720 3.960 0.007 0.000 0.280 62 G C 0.824 175.728 174.900 0.007 0.000 1.047 62 G CA 0.557 45.661 45.100 0.008 0.000 0.869 62 G HN 1.332 nan 8.290 nan 0.000 0.502 63 A N -0.311 122.513 122.820 0.007 0.000 1.908 63 A HA -0.018 4.306 4.320 0.007 0.000 0.218 63 A C 2.321 179.909 177.584 0.005 0.000 1.181 63 A CA 2.190 54.230 52.037 0.006 0.000 0.627 63 A CB -0.308 18.695 19.000 0.006 0.000 0.818 63 A HN 0.592 nan 8.150 nan 0.000 0.445 64 K N -1.102 119.301 120.400 0.005 0.000 2.062 64 K HA -0.008 4.316 4.320 0.007 0.000 0.205 64 K C 1.939 178.542 176.600 0.004 0.000 1.051 64 K CA 1.185 57.475 56.287 0.004 0.000 0.941 64 K CB -0.302 32.201 32.500 0.004 0.000 0.719 64 K HN 0.373 nan 8.250 nan 0.000 0.440 65 L N 1.062 122.288 121.223 0.005 0.000 2.027 65 L HA -0.146 4.198 4.340 0.007 0.000 0.206 65 L C 2.232 179.104 176.870 0.005 0.000 1.074 65 L CA 2.065 56.908 54.840 0.005 0.000 0.745 65 L CB -0.463 41.599 42.059 0.005 0.000 0.898 65 L HN 0.304 nan 8.230 nan 0.000 0.433 66 T N -5.261 109.296 114.554 0.005 0.000 3.014 66 T HA 0.135 4.489 4.350 0.007 0.000 0.250 66 T C 0.837 175.540 174.700 0.004 0.000 1.060 66 T CA -0.168 61.935 62.100 0.005 0.000 1.040 66 T CB 0.107 68.978 68.868 0.005 0.000 0.971 66 T HN 0.272 nan 8.240 nan 0.000 0.497 67 R N 0.832 121.334 120.500 0.004 0.000 3.770 67 R HA -0.152 4.192 4.340 0.007 0.000 0.305 67 R C 1.266 177.569 176.300 0.003 0.000 1.184 67 R CA 0.787 56.889 56.100 0.004 0.000 0.823 67 R CB -2.814 27.488 30.300 0.003 0.000 1.285 67 R HN 1.219 nan 8.270 nan 0.000 0.499 68 G N -0.309 108.493 108.800 0.004 0.000 2.153 68 G HA2 -0.331 3.633 3.960 0.007 0.000 0.252 68 G HA3 -0.331 3.633 3.960 0.007 0.000 0.252 68 G C 0.657 175.559 174.900 0.003 0.000 0.994 68 G CA 0.459 45.561 45.100 0.004 0.000 0.698 68 G HN 0.394 nan 8.290 nan 0.000 0.521 69 L N 0.007 121.231 121.223 0.003 0.000 2.607 69 L HA 0.472 4.816 4.340 0.007 0.000 0.228 69 L C 1.611 178.482 176.870 0.002 0.000 1.123 69 L CA 0.508 55.349 54.840 0.002 0.000 0.890 69 L CB -0.261 41.799 42.059 0.002 0.000 1.103 69 L HN 1.073 nan 8.230 nan 0.000 0.468 70 G N 0.006 108.809 108.800 0.004 0.000 2.655 70 G HA2 -0.090 3.874 3.960 0.007 0.000 0.680 70 G HA3 -0.090 3.874 3.960 0.007 0.000 0.680 70 G C 0.102 175.005 174.900 0.006 0.000 1.302 70 G CA -0.313 44.789 45.100 0.004 0.000 0.872 70 G HN 0.095 nan 8.290 nan 0.000 0.540 71 A N -0.481 122.343 122.820 0.007 0.000 2.348 71 A HA 0.649 4.973 4.320 0.007 0.000 0.224 71 A C 2.270 179.859 177.584 0.008 0.000 1.227 71 A CA 1.567 53.608 52.037 0.008 0.000 0.885 71 A CB -0.540 18.466 19.000 0.009 0.000 0.933 71 A HN 2.944 nan 8.150 nan 0.000 0.506 72 G N -1.068 107.736 108.800 0.007 0.000 2.341 72 G HA2 0.063 4.027 3.960 0.007 0.000 0.292 72 G HA3 0.063 4.027 3.960 0.007 0.000 0.292 72 G C 1.075 175.981 174.900 0.010 0.000 1.021 72 G CA 1.016 46.121 45.100 0.008 0.000 0.905 72 G HN 2.116 nan 8.290 nan 0.000 0.508 73 A N -1.873 120.954 122.820 0.012 0.000 2.979 73 A HA -0.274 4.049 4.320 0.007 0.000 0.260 73 A C 0.754 178.346 177.584 0.013 0.000 1.282 73 A CA 1.623 53.669 52.037 0.015 0.000 0.971 73 A CB -1.686 17.325 19.000 0.018 0.000 1.124 73 A HN 1.698 nan 8.150 nan 0.000 0.826 74 N N -0.355 118.352 118.700 0.011 0.000 2.485 74 N HA 0.446 5.190 4.740 0.007 0.000 0.243 74 N C -1.758 173.758 175.510 0.009 0.000 0.987 74 N CA -1.768 51.288 53.050 0.010 0.000 0.940 74 N CB 1.290 39.783 38.487 0.009 0.000 1.122 74 N HN 0.064 nan 8.380 nan 0.000 0.509 75 P HA -0.123 nan 4.420 nan 0.000 0.218 75 P C 0.931 178.236 177.300 0.008 0.000 1.148 75 P CA 1.016 64.121 63.100 0.008 0.000 0.822 75 P CB 0.521 32.226 31.700 0.007 0.000 0.784 76 E N -0.275 119.929 120.200 0.007 0.000 2.106 76 E HA -0.129 4.225 4.350 0.007 0.000 0.192 76 E C 1.724 178.328 176.600 0.007 0.000 0.984 76 E CA 1.068 57.472 56.400 0.006 0.000 0.806 76 E CB -0.907 28.796 29.700 0.006 0.000 0.750 76 E HN -0.058 nan 8.360 nan 0.000 0.458 77 V N 0.196 120.114 119.914 0.007 0.000 2.453 77 V HA -0.103 4.021 4.120 0.007 0.000 0.247 77 V C 2.292 178.391 176.094 0.008 0.000 1.048 77 V CA 1.734 64.038 62.300 0.007 0.000 1.049 77 V CB -0.883 30.945 31.823 0.007 0.000 0.672 77 V HN 0.515 nan 8.190 nan 0.000 0.457 78 G N -0.395 108.411 108.800 0.009 0.000 2.418 78 G HA2 -0.292 3.671 3.960 0.007 0.000 0.217 78 G HA3 -0.292 3.671 3.960 0.007 0.000 0.217 78 G C 1.636 176.542 174.900 0.009 0.000 1.158 78 G CA 1.070 46.176 45.100 0.010 0.000 0.771 78 G HN 0.473 nan 8.290 nan 0.000 0.545 79 K N 0.353 120.758 120.400 0.008 0.000 2.002 79 K HA -0.118 4.206 4.320 0.007 0.000 0.209 79 K C 2.526 179.131 176.600 0.007 0.000 1.048 79 K CA 1.256 57.547 56.287 0.008 0.000 0.930 79 K CB -0.097 32.407 32.500 0.006 0.000 0.714 79 K HN 0.021 nan 8.250 nan 0.000 0.438 80 K N 0.259 120.663 120.400 0.007 0.000 2.103 80 K HA -0.137 4.187 4.320 0.007 0.000 0.207 80 K C 2.093 178.697 176.600 0.007 0.000 1.048 80 K CA 1.308 57.599 56.287 0.006 0.000 0.930 80 K CB -0.348 32.155 32.500 0.006 0.000 0.716 80 K HN 0.280 nan 8.250 nan 0.000 0.444 81 A N 1.431 124.255 122.820 0.007 0.000 1.933 81 A HA -0.054 4.269 4.320 0.007 0.000 0.218 81 A C 2.411 180.000 177.584 0.009 0.000 1.175 81 A CA 1.921 53.963 52.037 0.008 0.000 0.628 81 A CB -0.476 18.529 19.000 0.009 0.000 0.814 81 A HN 0.307 nan 8.150 nan 0.000 0.444 82 A N -0.392 122.434 122.820 0.009 0.000 1.968 82 A HA -0.078 4.246 4.320 0.007 0.000 0.217 82 A C 1.889 179.478 177.584 0.008 0.000 1.169 82 A CA 1.490 53.533 52.037 0.010 0.000 0.638 82 A CB -0.393 18.613 19.000 0.011 0.000 0.812 82 A HN 0.612 nan 8.150 nan 0.000 0.446 83 E N -0.450 119.754 120.200 0.007 0.000 2.072 83 E HA -0.197 4.157 4.350 0.007 0.000 0.191 83 E C 2.021 178.625 176.600 0.006 0.000 0.985 83 E CA 1.047 57.451 56.400 0.006 0.000 0.801 83 E CB -0.146 29.557 29.700 0.005 0.000 0.750 83 E HN 0.779 nan 8.360 nan 0.000 0.452 84 E N 0.462 120.666 120.200 0.006 0.000 2.130 84 E HA -0.183 4.171 4.350 0.007 0.000 0.196 84 E C 1.015 177.618 176.600 0.006 0.000 0.998 84 E CA 1.258 57.661 56.400 0.006 0.000 0.806 84 E CB 0.072 29.775 29.700 0.006 0.000 0.738 84 E HN 0.028 nan 8.360 nan 0.000 0.459 85 S N 0.076 115.781 115.700 0.007 0.000 2.582 85 S HA 0.052 4.526 4.470 0.007 0.000 0.234 85 S C 1.087 175.692 174.600 0.008 0.000 0.961 85 S CA 0.011 58.216 58.200 0.008 0.000 0.953 85 S CB 0.359 63.564 63.200 0.010 0.000 0.800 85 S HN 0.320 nan 8.310 nan 0.000 0.471 86 K N 2.139 122.543 120.400 0.007 0.000 2.147 86 K HA -0.077 4.247 4.320 0.007 0.000 0.205 86 K C 1.717 178.320 176.600 0.006 0.000 1.049 86 K CA 1.478 57.769 56.287 0.006 0.000 0.936 86 K CB -0.109 32.394 32.500 0.005 0.000 0.722 86 K HN 0.353 nan 8.250 nan 0.000 0.446 87 E N 0.745 120.948 120.200 0.005 0.000 2.072 87 E HA -0.227 4.127 4.350 0.007 0.000 0.191 87 E C 2.017 178.620 176.600 0.005 0.000 0.985 87 E CA 1.272 57.675 56.400 0.004 0.000 0.801 87 E CB 0.093 29.795 29.700 0.004 0.000 0.750 87 E HN 0.376 nan 8.360 nan 0.000 0.452 88 Q N 0.488 120.292 119.800 0.007 0.000 2.084 88 Q HA -0.119 4.225 4.340 0.007 0.000 0.202 88 Q C 2.132 178.138 176.000 0.010 0.000 0.978 88 Q CA 1.468 57.276 55.803 0.008 0.000 0.844 88 Q CB -0.167 28.577 28.738 0.010 0.000 0.898 88 Q HN 0.412 nan 8.270 nan 0.000 0.426 89 I N 0.310 120.886 120.570 0.010 0.000 2.179 89 I HA -0.282 3.892 4.170 0.007 0.000 0.242 89 I C 2.050 178.172 176.117 0.009 0.000 1.088 89 I CA 1.266 62.573 61.300 0.012 0.000 1.357 89 I CB -0.358 37.649 38.000 0.012 0.000 1.051 89 I HN 0.252 nan 8.210 nan 0.000 0.409 90 E N 0.581 120.785 120.200 0.006 0.000 2.070 90 E HA -0.323 4.031 4.350 0.007 0.000 0.197 90 E C 2.060 178.662 176.600 0.003 0.000 1.004 90 E CA 1.849 58.251 56.400 0.004 0.000 0.805 90 E CB -0.116 29.585 29.700 0.002 0.000 0.744 90 E HN 0.381 nan 8.360 nan 0.000 0.451 91 E N 0.735 120.938 120.200 0.004 0.000 2.077 91 E HA -0.168 4.185 4.350 0.007 0.000 0.193 91 E C 1.792 178.395 176.600 0.005 0.000 0.989 91 E CA 1.499 57.901 56.400 0.004 0.000 0.800 91 E CB -0.213 29.489 29.700 0.005 0.000 0.746 91 E HN 0.239 nan 8.360 nan 0.000 0.452 92 A N -0.041 122.784 122.820 0.008 0.000 2.015 92 A HA -0.018 4.306 4.320 0.007 0.000 0.219 92 A C 2.122 179.712 177.584 0.010 0.000 1.163 92 A CA 1.070 53.114 52.037 0.012 0.000 0.646 92 A CB -0.353 18.657 19.000 0.017 0.000 0.806 92 A HN 0.348 nan 8.150 nan 0.000 0.448 93 L N -1.304 119.923 121.223 0.007 0.000 2.477 93 L HA 0.103 4.446 4.340 0.007 0.000 0.220 93 L C 0.763 177.631 176.870 -0.003 0.000 1.106 93 L CA -0.201 54.641 54.840 0.004 0.000 0.851 93 L CB -0.134 41.927 42.059 0.004 0.000 0.994 93 L HN 0.112 nan 8.230 nan 0.000 0.462 94 K N 1.007 121.405 120.400 -0.004 0.000 2.530 94 K HA 0.090 4.414 4.320 0.007 0.000 0.280 94 K C 1.077 177.669 176.600 -0.013 0.000 1.004 94 K CA 1.206 57.488 56.287 -0.008 0.000 1.071 94 K CB 0.064 32.560 32.500 -0.006 0.000 0.876 94 K HN 0.260 nan 8.250 nan 0.000 0.487 95 G N 1.719 110.508 108.800 -0.019 0.000 2.157 95 G HA2 -0.249 3.715 3.960 0.007 0.000 0.248 95 G HA3 -0.249 3.715 3.960 0.007 0.000 0.248 95 G C 0.112 174.991 174.900 -0.035 0.000 0.979 95 G CA 0.098 45.182 45.100 -0.027 0.000 0.650 95 G HN 0.904 nan 8.290 nan 0.000 0.529 96 A N 0.003 122.806 122.820 -0.028 0.000 2.363 96 A HA 0.626 4.950 4.320 0.007 0.000 0.270 96 A C 1.024 178.585 177.584 -0.040 0.000 1.121 96 A CA 0.533 52.552 52.037 -0.030 0.000 0.800 96 A CB 0.481 19.471 19.000 -0.017 0.000 1.052 96 A HN 0.158 nan 8.150 nan 0.000 0.493 97 D N 1.156 121.521 120.400 -0.059 0.000 2.323 97 D HA 0.095 4.739 4.640 0.007 0.000 0.218 97 D C 0.263 176.605 176.300 0.069 0.000 0.973 97 D CA 1.057 55.008 54.000 -0.082 0.000 0.890 97 D CB 0.225 40.844 40.800 -0.302 0.000 1.011 97 D HN 0.580 nan 8.370 nan 0.000 0.499 98 M N 1.367 121.004 119.600 0.062 0.000 2.393 98 M HA 0.312 4.796 4.480 0.007 0.000 0.299 98 M C -1.681 174.559 176.300 -0.099 0.000 1.103 98 M CA -0.794 54.513 55.300 0.012 0.000 0.910 98 M CB 2.921 35.569 32.600 0.079 0.000 1.659 98 M HN -0.188 nan 8.290 nan 0.000 0.445 99 V N 1.488 121.278 119.914 -0.207 0.000 2.656 99 V HA 0.668 4.792 4.120 0.007 0.000 0.307 99 V C -1.762 174.142 176.094 -0.317 0.000 1.051 99 V CA -0.534 61.672 62.300 -0.156 0.000 0.893 99 V CB 1.844 33.639 31.823 -0.047 0.000 0.999 99 V HN 0.764 nan 8.190 nan 0.000 0.426 100 F N 3.738 123.696 119.950 0.012 0.000 2.404 100 F HA 0.681 5.213 4.527 0.008 0.000 0.354 100 F C 0.236 176.049 175.800 0.021 0.000 1.122 100 F CA -0.763 57.247 58.000 0.016 0.000 1.080 100 F CB 2.016 41.026 39.000 0.017 0.000 1.131 100 F HN 0.398 nan 8.300 nan 0.000 0.471 101 V N 2.784 122.791 119.914 0.155 0.000 2.333 101 V HA 0.380 4.504 4.120 0.007 0.000 0.274 101 V C 0.040 176.202 176.094 0.114 0.000 1.028 101 V CA -0.416 61.949 62.300 0.108 0.000 0.851 101 V CB 1.281 33.138 31.823 0.057 0.000 1.000 101 V HN 0.790 nan 8.190 nan 0.000 0.456 102 T N 4.110 118.729 114.554 0.109 0.000 2.807 102 T HA 0.832 5.186 4.350 0.007 0.000 0.279 102 T C -0.485 174.253 174.700 0.064 0.000 0.993 102 T CA 0.176 62.329 62.100 0.089 0.000 0.970 102 T CB 1.213 70.137 68.868 0.093 0.000 0.950 102 T HN 1.145 nan 8.240 nan 0.000 0.441 103 A N 2.932 125.781 122.820 0.048 0.000 2.599 103 A HA 0.768 5.092 4.320 0.007 0.000 0.294 103 A C -0.092 177.507 177.584 0.026 0.000 1.055 103 A CA -0.499 51.560 52.037 0.037 0.000 0.683 103 A CB 0.935 19.955 19.000 0.034 0.000 1.278 103 A HN 1.115 nan 8.150 nan 0.000 0.412 104 G N 1.139 109.955 108.800 0.027 0.000 2.415 104 G HA2 0.533 4.496 3.960 0.007 0.000 0.269 104 G HA3 0.533 4.496 3.960 0.007 0.000 0.269 104 G C -0.026 174.881 174.900 0.010 0.000 1.209 104 G CA -0.413 44.698 45.100 0.017 0.000 0.835 104 G HN 0.533 nan 8.290 nan 0.000 0.534 105 M N 1.064 120.659 119.600 -0.007 0.000 2.367 105 M HA 0.519 5.003 4.480 0.007 0.000 0.339 105 M C 1.171 177.469 176.300 -0.005 0.000 1.177 105 M CA 0.318 55.614 55.300 -0.007 0.000 1.068 105 M CB 1.172 33.761 32.600 -0.019 0.000 1.602 105 M HN 0.998 nan 8.290 nan 0.000 0.457 106 G N 1.246 110.048 108.800 0.003 0.000 2.617 106 G HA2 -0.114 3.850 3.960 0.007 0.000 0.197 106 G HA3 -0.114 3.850 3.960 0.007 0.000 0.197 106 G C 0.337 175.248 174.900 0.018 0.000 1.017 106 G CA -0.193 44.912 45.100 0.008 0.000 0.713 106 G HN 1.007 nan 8.290 nan 0.000 0.481 107 G N -0.274 108.539 108.800 0.022 0.000 2.543 107 G HA2 0.571 4.535 3.960 0.007 0.000 0.267 107 G HA3 0.571 4.535 3.960 0.007 0.000 0.267 107 G C 1.250 176.161 174.900 0.017 0.000 1.406 107 G CA 0.546 45.659 45.100 0.022 0.000 1.048 107 G HN 1.125 nan 8.290 nan 0.000 0.548 108 G N -1.370 107.439 108.800 0.015 0.000 2.439 108 G HA2 0.025 3.989 3.960 0.007 0.000 0.212 108 G HA3 0.025 3.989 3.960 0.007 0.000 0.212 108 G C 1.683 176.591 174.900 0.013 0.000 1.199 108 G CA 1.694 46.802 45.100 0.013 0.000 0.807 108 G HN 0.547 nan 8.290 nan 0.000 0.537 109 T N 1.036 115.598 114.554 0.014 0.000 2.732 109 T HA 0.027 4.381 4.350 0.007 0.000 0.261 109 T C 2.491 177.201 174.700 0.017 0.000 1.040 109 T CA 1.390 63.498 62.100 0.015 0.000 1.145 109 T CB -0.678 68.198 68.868 0.015 0.000 0.866 109 T HN 0.310 nan 8.240 nan 0.000 0.427 110 G N 1.564 110.375 108.800 0.019 0.000 2.433 110 G HA2 -0.230 3.734 3.960 0.007 0.000 0.216 110 G HA3 -0.230 3.734 3.960 0.007 0.000 0.216 110 G C 1.739 176.649 174.900 0.016 0.000 1.186 110 G CA 1.563 46.675 45.100 0.020 0.000 0.779 110 G HN 0.472 nan 8.290 nan 0.000 0.543 111 T N 0.786 115.348 114.554 0.013 0.000 2.684 111 T HA -0.070 4.284 4.350 0.007 0.000 0.267 111 T C 2.392 177.098 174.700 0.009 0.000 1.036 111 T CA 1.695 63.801 62.100 0.009 0.000 1.148 111 T CB -0.481 68.392 68.868 0.008 0.000 0.863 111 T HN 0.378 nan 8.240 nan 0.000 0.436 112 G N 0.326 109.132 108.800 0.010 0.000 2.441 112 G HA2 0.265 4.229 3.960 0.007 0.000 0.212 112 G HA3 0.265 4.229 3.960 0.007 0.000 0.212 112 G C 1.720 176.626 174.900 0.010 0.000 1.164 112 G CA 0.610 45.716 45.100 0.010 0.000 0.811 112 G HN 0.565 nan 8.290 nan 0.000 0.535 113 A N 0.876 123.704 122.820 0.013 0.000 1.984 113 A HA 0.560 4.884 4.320 0.007 0.000 0.214 113 A C 2.674 180.268 177.584 0.016 0.000 1.173 113 A CA 1.549 53.594 52.037 0.014 0.000 0.673 113 A CB -0.482 18.527 19.000 0.016 0.000 0.830 113 A HN 0.595 nan 8.150 nan 0.000 0.453 114 A N 0.900 123.730 122.820 0.018 0.000 1.883 114 A HA -0.056 4.267 4.320 0.007 0.000 0.217 114 A C 0.183 177.777 177.584 0.016 0.000 1.186 114 A CA 1.960 54.009 52.037 0.021 0.000 0.624 114 A CB -1.667 17.347 19.000 0.024 0.000 0.822 114 A HN 0.436 nan 8.150 nan 0.000 0.444 115 P HA -0.108 nan 4.420 nan 0.000 0.215 115 P C 1.631 178.936 177.300 0.007 0.000 1.153 115 P CA 1.380 64.485 63.100 0.008 0.000 0.853 115 P CB -0.168 31.536 31.700 0.006 0.000 0.788 116 V N -0.388 119.531 119.914 0.008 0.000 2.295 116 V HA -0.232 3.892 4.120 0.007 0.000 0.246 116 V C 2.346 178.445 176.094 0.008 0.000 1.049 116 V CA 1.715 64.019 62.300 0.007 0.000 1.024 116 V CB -1.114 30.714 31.823 0.008 0.000 0.648 116 V HN 0.051 nan 8.190 nan 0.000 0.447 117 I N 0.306 120.882 120.570 0.011 0.000 2.394 117 I HA -0.172 4.002 4.170 0.007 0.000 0.251 117 I C 2.595 178.718 176.117 0.010 0.000 1.136 117 I CA 1.246 62.553 61.300 0.013 0.000 1.425 117 I CB -0.524 37.488 38.000 0.020 0.000 1.079 117 I HN 0.266 nan 8.210 nan 0.000 0.425 118 A N 0.187 123.012 122.820 0.009 0.000 1.873 118 A HA -0.262 4.062 4.320 0.007 0.000 0.215 118 A C 2.260 179.842 177.584 -0.003 0.000 1.186 118 A CA 1.699 53.737 52.037 0.002 0.000 0.616 118 A CB -0.590 18.412 19.000 0.003 0.000 0.823 118 A HN 0.358 nan 8.150 nan 0.000 0.442 119 Q N 0.110 119.909 119.800 -0.001 0.000 2.084 119 Q HA -0.100 4.244 4.340 0.007 0.000 0.202 119 Q C 1.763 177.762 176.000 -0.003 0.000 0.978 119 Q CA 1.775 57.577 55.803 -0.003 0.000 0.844 119 Q CB -0.490 28.248 28.738 -0.001 0.000 0.898 119 Q HN 0.702 nan 8.270 nan 0.000 0.426 120 I N -0.070 120.500 120.570 -0.000 0.000 2.127 120 I HA -0.343 3.831 4.170 0.007 0.000 0.241 120 I C 2.173 178.288 176.117 -0.003 0.000 1.075 120 I CA 1.230 62.530 61.300 -0.000 0.000 1.334 120 I CB -0.578 37.424 38.000 0.003 0.000 1.040 120 I HN 0.300 nan 8.210 nan 0.000 0.405 121 A N 0.150 122.968 122.820 -0.004 0.000 1.978 121 A HA -0.257 4.067 4.320 0.007 0.000 0.220 121 A C 2.371 179.947 177.584 -0.013 0.000 1.170 121 A CA 1.779 53.811 52.037 -0.010 0.000 0.636 121 A CB -0.481 18.511 19.000 -0.014 0.000 0.810 121 A HN 0.350 nan 8.150 nan 0.000 0.448 122 K N -0.672 119.721 120.400 -0.013 0.000 2.062 122 K HA -0.132 4.192 4.320 0.007 0.000 0.205 122 K C 1.183 177.778 176.600 -0.009 0.000 1.051 122 K CA 1.344 57.623 56.287 -0.014 0.000 0.941 122 K CB -0.132 32.360 32.500 -0.014 0.000 0.719 122 K HN 0.334 nan 8.250 nan 0.000 0.440 123 D N 0.921 121.317 120.400 -0.007 0.000 2.218 123 D HA -0.129 4.515 4.640 0.007 0.000 0.204 123 D C 1.559 177.856 176.300 -0.005 0.000 0.976 123 D CA 0.829 54.826 54.000 -0.005 0.000 0.853 123 D CB 0.027 40.824 40.800 -0.004 0.000 0.939 123 D HN 0.229 nan 8.370 nan 0.000 0.481 124 L N -0.776 120.444 121.223 -0.006 0.000 2.610 124 L HA 0.137 4.481 4.340 0.007 0.000 0.232 124 L C 1.597 178.462 176.870 -0.007 0.000 1.149 124 L CA 0.528 55.364 54.840 -0.007 0.000 0.872 124 L CB -0.205 41.850 42.059 -0.008 0.000 0.992 124 L HN 0.151 nan 8.230 nan 0.000 0.447 125 G N -0.125 108.672 108.800 -0.005 0.000 2.175 125 G HA2 -0.260 3.704 3.960 0.007 0.000 0.244 125 G HA3 -0.260 3.704 3.960 0.007 0.000 0.244 125 G C 0.409 175.313 174.900 0.007 0.000 0.982 125 G CA -0.020 45.080 45.100 -0.000 0.000 0.641 125 G HN 0.495 nan 8.290 nan 0.000 0.527 126 A N -0.008 122.813 122.820 0.000 0.000 2.425 126 A HA 0.663 4.987 4.320 0.007 0.000 0.249 126 A C 0.556 178.144 177.584 0.006 0.000 1.084 126 A CA 0.154 52.195 52.037 0.007 0.000 0.781 126 A CB 0.622 19.614 19.000 -0.013 0.000 1.019 126 A HN 1.576 nan 8.150 nan 0.000 0.490 127 L N 3.131 124.379 121.223 0.042 0.000 2.433 127 L HA 0.392 4.736 4.340 0.007 0.000 0.275 127 L C 0.718 177.513 176.870 -0.124 0.000 1.128 127 L CA 1.027 55.850 54.840 -0.028 0.000 0.875 127 L CB 0.189 42.232 42.059 -0.027 0.000 1.171 127 L HN 0.724 nan 8.230 nan 0.000 0.463 128 T N 3.211 117.690 114.554 -0.125 0.000 2.786 128 T HA 0.655 5.009 4.350 0.007 0.000 0.283 128 T C -0.578 174.030 174.700 -0.153 0.000 0.992 128 T CA -0.713 61.297 62.100 -0.150 0.000 0.954 128 T CB 1.061 69.881 68.868 -0.080 0.000 0.934 128 T HN 0.315 nan 8.240 nan 0.000 0.440 129 V N 3.756 123.535 119.914 -0.227 0.000 2.384 129 V HA 0.735 4.859 4.120 0.007 0.000 0.287 129 V C 0.995 177.091 176.094 0.003 0.000 1.020 129 V CA -0.744 61.485 62.300 -0.119 0.000 0.850 129 V CB 1.510 33.242 31.823 -0.153 0.000 0.987 129 V HN 1.164 nan 8.190 nan 0.000 0.436 130 G N 3.426 112.245 108.800 0.033 0.000 2.338 130 G HA2 0.547 4.511 3.960 0.007 0.000 0.298 130 G HA3 0.547 4.511 3.960 0.007 0.000 0.298 130 G C -0.821 174.132 174.900 0.087 0.000 1.140 130 G CA -0.305 44.833 45.100 0.062 0.000 0.860 130 G HN 0.576 nan 8.290 nan 0.000 0.470 131 V N 3.415 123.391 119.914 0.104 0.000 2.349 131 V HA 0.516 4.640 4.120 0.007 0.000 0.284 131 V C 0.107 176.231 176.094 0.050 0.000 1.014 131 V CA -0.674 61.675 62.300 0.082 0.000 0.826 131 V CB 0.893 32.776 31.823 0.100 0.000 1.009 131 V HN 0.853 nan 8.190 nan 0.000 0.431 132 V N 1.866 121.795 119.914 0.025 0.000 2.962 132 V HA 0.916 5.039 4.120 0.007 0.000 0.313 132 V C -0.002 176.078 176.094 -0.023 0.000 1.099 132 V CA -0.532 61.771 62.300 0.006 0.000 0.971 132 V CB 2.287 34.113 31.823 0.005 0.000 1.028 132 V HN 0.806 nan 8.190 nan 0.000 0.430 133 T N 0.826 115.357 114.554 -0.040 0.000 2.837 133 T HA 0.580 4.934 4.350 0.007 0.000 0.285 133 T C -0.164 174.472 174.700 -0.107 0.000 0.984 133 T CA -0.611 61.434 62.100 -0.090 0.000 1.049 133 T CB 1.338 70.136 68.868 -0.117 0.000 0.947 133 T HN 1.025 nan 8.240 nan 0.000 0.472 134 R N 3.621 124.035 120.500 -0.144 0.000 2.298 134 R HA 0.343 4.687 4.340 0.007 0.000 0.310 134 R C -2.289 173.864 176.300 -0.245 0.000 1.068 134 R CA -2.029 53.980 56.100 -0.152 0.000 0.957 134 R CB 0.520 30.738 30.300 -0.137 0.000 1.003 134 R HN 0.489 nan 8.270 nan 0.000 0.454 135 P HA -0.038 nan 4.420 nan 0.000 0.271 135 P C -0.659 176.425 177.300 -0.361 0.000 1.233 135 P CA 0.056 63.003 63.100 -0.255 0.000 0.789 135 P CB 0.418 32.056 31.700 -0.103 0.000 0.951 136 F N -0.197 119.500 119.950 -0.422 0.000 2.553 136 F HA 0.005 4.536 4.527 0.006 0.000 0.356 136 F C 2.327 177.846 175.800 -0.468 0.000 1.142 136 F CA 0.661 58.305 58.000 -0.594 0.000 1.322 136 F CB -0.645 37.543 39.000 -1.354 0.000 1.126 136 F HN 0.269 nan 8.300 nan 0.000 0.599 137 T N 2.713 117.215 114.554 -0.087 0.000 2.699 137 T HA -0.277 4.077 4.350 0.007 0.000 0.268 137 T C 1.745 176.454 174.700 0.014 0.000 1.036 137 T CA 1.968 64.053 62.100 -0.025 0.000 1.147 137 T CB -0.561 68.326 68.868 0.032 0.000 0.862 137 T HN 0.611 nan 8.240 nan 0.000 0.446 138 F N 2.101 122.104 119.950 0.088 0.000 2.494 138 F HA 0.080 4.611 4.527 0.006 0.000 0.298 138 F C 1.693 177.540 175.800 0.078 0.000 1.106 138 F CA 0.380 58.408 58.000 0.047 0.000 1.452 138 F CB -0.982 38.005 39.000 -0.022 0.000 1.085 138 F HN 0.203 nan 8.300 nan 0.000 0.569 139 E N 0.883 121.051 120.200 -0.053 0.000 2.347 139 E HA 0.280 4.634 4.350 0.007 0.000 0.196 139 E C 1.324 177.984 176.600 0.100 0.000 1.008 139 E CA 0.474 56.928 56.400 0.090 0.000 0.852 139 E CB -0.327 29.381 29.700 0.012 0.000 0.783 139 E HN 0.599 nan 8.360 nan 0.000 0.505 140 G N 0.644 109.485 108.800 0.068 0.000 2.541 140 G HA2 -0.241 3.723 3.960 0.007 0.000 0.686 140 G HA3 -0.241 3.723 3.960 0.007 0.000 0.686 140 G C -0.057 174.863 174.900 0.034 0.000 1.286 140 G CA -0.176 44.961 45.100 0.062 0.000 0.894 140 G HN 0.103 nan 8.290 nan 0.000 0.575 141 R N 0.117 120.636 120.500 0.031 0.000 2.075 141 R HA -0.004 4.339 4.340 0.007 0.000 0.232 141 R C 2.688 178.997 176.300 0.015 0.000 1.126 141 R CA 1.833 57.944 56.100 0.019 0.000 0.963 141 R CB -0.260 30.051 30.300 0.018 0.000 0.858 141 R HN 0.558 nan 8.270 nan 0.000 0.435 142 K N 0.043 120.455 120.400 0.021 0.000 2.032 142 K HA -0.170 4.154 4.320 0.007 0.000 0.209 142 K C 2.025 178.635 176.600 0.016 0.000 1.048 142 K CA 1.256 57.554 56.287 0.019 0.000 0.927 142 K CB 0.064 32.578 32.500 0.023 0.000 0.712 142 K HN 0.013 nan 8.250 nan 0.000 0.441 143 R N 0.703 121.215 120.500 0.021 0.000 2.081 143 R HA -0.088 4.256 4.340 0.007 0.000 0.235 143 R C 2.317 178.616 176.300 -0.002 0.000 1.131 143 R CA 1.157 57.266 56.100 0.015 0.000 0.960 143 R CB -0.649 29.667 30.300 0.027 0.000 0.856 143 R HN 0.407 nan 8.270 nan 0.000 0.436 144 Q N 0.527 120.323 119.800 -0.007 0.000 2.046 144 Q HA -0.029 4.315 4.340 0.007 0.000 0.200 144 Q C 2.424 178.416 176.000 -0.014 0.000 0.975 144 Q CA 1.114 56.905 55.803 -0.019 0.000 0.836 144 Q CB -0.285 28.442 28.738 -0.019 0.000 0.896 144 Q HN 0.341 nan 8.270 nan 0.000 0.428 145 L N 0.583 121.802 121.223 -0.006 0.000 1.994 145 L HA -0.240 4.103 4.340 0.007 0.000 0.208 145 L C 2.587 179.455 176.870 -0.004 0.000 1.071 145 L CA 1.402 56.239 54.840 -0.004 0.000 0.745 145 L CB -0.572 41.487 42.059 0.001 0.000 0.892 145 L HN 0.259 nan 8.230 nan 0.000 0.431 146 Q N -0.272 119.527 119.800 -0.000 0.000 2.170 146 Q HA -0.190 4.154 4.340 0.007 0.000 0.203 146 Q C 2.406 178.404 176.000 -0.004 0.000 0.976 146 Q CA 1.490 57.293 55.803 0.001 0.000 0.858 146 Q CB -0.246 28.495 28.738 0.006 0.000 0.907 146 Q HN 0.577 nan 8.270 nan 0.000 0.433 147 A N 1.000 123.815 122.820 -0.009 0.000 1.930 147 A HA -0.081 4.243 4.320 0.007 0.000 0.217 147 A C 2.287 179.860 177.584 -0.018 0.000 1.175 147 A CA 1.410 53.437 52.037 -0.017 0.000 0.627 147 A CB -0.641 18.340 19.000 -0.031 0.000 0.815 147 A HN 0.392 nan 8.150 nan 0.000 0.443 148 A N -0.319 122.491 122.820 -0.017 0.000 1.902 148 A HA 0.100 4.424 4.320 0.007 0.000 0.217 148 A C 2.412 179.990 177.584 -0.010 0.000 1.181 148 A CA 1.956 53.983 52.037 -0.016 0.000 0.623 148 A CB -1.399 17.593 19.000 -0.014 0.000 0.818 148 A HN 0.713 nan 8.150 nan 0.000 0.443 149 G N -0.663 108.133 108.800 -0.007 0.000 2.418 149 G HA2 0.018 3.982 3.960 0.007 0.000 0.217 149 G HA3 0.018 3.982 3.960 0.007 0.000 0.217 149 G C 1.525 176.424 174.900 -0.003 0.000 1.158 149 G CA 1.296 46.394 45.100 -0.003 0.000 0.771 149 G HN 0.712 nan 8.290 nan 0.000 0.545 150 G N 0.961 109.759 108.800 -0.003 0.000 2.421 150 G HA2 -0.145 3.819 3.960 0.007 0.000 0.216 150 G HA3 -0.145 3.819 3.960 0.007 0.000 0.216 150 G C 1.787 176.686 174.900 -0.002 0.000 1.171 150 G CA 0.785 45.885 45.100 -0.001 0.000 0.775 150 G HN 0.425 nan 8.290 nan 0.000 0.543 151 I N 1.701 122.266 120.570 -0.007 0.000 2.163 151 I HA -0.247 3.927 4.170 0.007 0.000 0.243 151 I C 3.225 179.339 176.117 -0.004 0.000 1.085 151 I CA 1.778 63.073 61.300 -0.008 0.000 1.347 151 I CB -0.170 37.821 38.000 -0.015 0.000 1.044 151 I HN 0.369 nan 8.210 nan 0.000 0.408 152 S N 0.954 116.652 115.700 -0.004 0.000 2.387 152 S HA -0.078 4.396 4.470 0.007 0.000 0.226 152 S C 2.217 176.817 174.600 -0.000 0.000 1.026 152 S CA 0.710 58.909 58.200 -0.002 0.000 0.972 152 S CB -0.496 62.703 63.200 -0.002 0.000 0.814 152 S HN 0.386 nan 8.310 nan 0.000 0.477 153 A N 2.438 125.258 122.820 0.000 0.000 1.902 153 A HA 0.033 4.357 4.320 0.007 0.000 0.217 153 A C 2.377 179.962 177.584 0.002 0.000 1.181 153 A CA 1.778 53.816 52.037 0.001 0.000 0.623 153 A CB -0.718 18.283 19.000 0.002 0.000 0.818 153 A HN 0.501 nan 8.150 nan 0.000 0.443 154 M N -0.238 119.364 119.600 0.003 0.000 2.159 154 M HA -0.127 4.357 4.480 0.007 0.000 0.263 154 M C 1.962 178.263 176.300 0.003 0.000 1.063 154 M CA 1.523 56.825 55.300 0.004 0.000 1.110 154 M CB -1.081 31.523 32.600 0.006 0.000 1.374 154 M HN 0.416 nan 8.290 nan 0.000 0.411 155 K N 0.003 120.405 120.400 0.003 0.000 2.063 155 K HA -0.164 4.160 4.320 0.007 0.000 0.208 155 K C 1.706 178.307 176.600 0.000 0.000 1.048 155 K CA 1.037 57.326 56.287 0.003 0.000 0.928 155 K CB -0.102 32.401 32.500 0.004 0.000 0.713 155 K HN 0.367 nan 8.250 nan 0.000 0.442 156 E N -0.277 119.923 120.200 -0.000 0.000 2.338 156 E HA -0.119 4.235 4.350 0.007 0.000 0.197 156 E C 1.354 177.952 176.600 -0.003 0.000 1.007 156 E CA 0.751 57.150 56.400 -0.001 0.000 0.849 156 E CB 0.199 29.898 29.700 -0.001 0.000 0.774 156 E HN 0.296 nan 8.360 nan 0.000 0.506 157 A N 0.671 123.489 122.820 -0.003 0.000 2.382 157 A HA 0.210 4.533 4.320 0.007 0.000 0.228 157 A C 0.932 178.511 177.584 -0.009 0.000 1.217 157 A CA -0.042 51.993 52.037 -0.004 0.000 0.923 157 A CB 0.437 19.436 19.000 -0.001 0.000 0.979 157 A HN 0.070 nan 8.150 nan 0.000 0.515 158 V N -4.086 115.822 119.914 -0.010 0.000 3.046 158 V HA 0.506 4.630 4.120 0.007 0.000 0.316 158 V C 0.175 176.255 176.094 -0.024 0.000 1.104 158 V CA -0.598 61.691 62.300 -0.019 0.000 1.006 158 V CB 1.483 33.297 31.823 -0.015 0.000 1.058 158 V HN 0.132 nan 8.190 nan 0.000 0.440 159 D N 0.704 121.080 120.400 -0.039 0.000 2.120 159 D HA 0.035 4.679 4.640 0.007 0.000 0.202 159 D C 0.859 177.139 176.300 -0.034 0.000 0.972 159 D CA 2.187 56.162 54.000 -0.042 0.000 0.837 159 D CB 0.466 41.228 40.800 -0.063 0.000 0.989 159 D HN 0.792 nan 8.370 nan 0.000 0.469 160 T N -0.186 114.348 114.554 -0.034 0.000 2.916 160 T HA 0.447 4.801 4.350 0.007 0.000 0.298 160 T C -1.676 173.028 174.700 0.006 0.000 1.031 160 T CA -0.810 61.283 62.100 -0.011 0.000 0.993 160 T CB 1.499 70.360 68.868 -0.012 0.000 1.045 160 T HN -0.123 nan 8.240 nan 0.000 0.454 161 L N 6.288 127.523 121.223 0.021 0.000 2.295 161 L HA 0.636 4.980 4.340 0.007 0.000 0.281 161 L C -0.803 176.091 176.870 0.040 0.000 1.018 161 L CA -0.575 54.282 54.840 0.028 0.000 0.841 161 L CB 0.540 42.610 42.059 0.019 0.000 1.218 161 L HN 0.699 nan 8.230 nan 0.000 0.424 162 I N 5.760 126.360 120.570 0.049 0.000 2.379 162 I HA 0.245 4.419 4.170 0.007 0.000 0.290 162 I C -0.407 175.724 176.117 0.024 0.000 1.063 162 I CA -0.414 60.915 61.300 0.048 0.000 1.351 162 I CB 1.063 39.100 38.000 0.062 0.000 1.410 162 I HN 0.243 nan 8.210 nan 0.000 0.505 163 V N 8.153 128.070 119.914 0.005 0.000 2.370 163 V HA 0.353 4.477 4.120 0.007 0.000 0.283 163 V C -0.007 176.062 176.094 -0.042 0.000 1.023 163 V CA -0.512 61.775 62.300 -0.022 0.000 0.857 163 V CB 1.569 33.373 31.823 -0.033 0.000 0.985 163 V HN 0.414 nan 8.190 nan 0.000 0.443 164 I N 8.489 129.026 120.570 -0.056 0.000 2.321 164 I HA 0.411 4.585 4.170 0.007 0.000 0.291 164 I C -2.254 173.787 176.117 -0.126 0.000 0.998 164 I CA -2.041 59.212 61.300 -0.078 0.000 1.227 164 I CB 1.882 39.840 38.000 -0.070 0.000 1.368 164 I HN 0.433 nan 8.210 nan 0.000 0.466 165 P HA 0.284 nan 4.420 nan 0.000 0.288 165 P C -0.158 176.995 177.300 -0.244 0.000 1.363 165 P CA -0.405 62.592 63.100 -0.173 0.000 0.837 165 P CB 0.821 32.444 31.700 -0.128 0.000 0.981 166 N N 2.396 120.839 118.700 -0.428 0.000 2.149 166 N HA -0.166 4.578 4.740 0.007 0.000 0.188 166 N C 1.034 176.245 175.510 -0.499 0.000 1.019 166 N CA 1.381 53.968 53.050 -0.772 0.000 0.857 166 N CB -0.501 36.953 38.487 -1.721 0.000 0.997 166 N HN 0.404 nan 8.380 nan 0.000 0.426 167 D N 0.502 120.739 120.400 -0.272 0.000 2.158 167 D HA -0.131 4.513 4.640 0.007 0.000 0.197 167 D C 1.820 178.141 176.300 0.035 0.000 0.995 167 D CA 0.763 54.770 54.000 0.012 0.000 0.846 167 D CB -0.027 40.767 40.800 -0.010 0.000 0.941 167 D HN 0.170 nan 8.370 nan 0.000 0.456 168 R N 0.335 120.816 120.500 -0.033 0.000 2.152 168 R HA -0.015 4.329 4.340 0.007 0.000 0.232 168 R C 2.454 178.763 176.300 0.015 0.000 1.117 168 R CA 0.158 56.249 56.100 -0.014 0.000 0.981 168 R CB -0.769 29.505 30.300 -0.043 0.000 0.870 168 R HN 0.371 nan 8.270 nan 0.000 0.451 169 I N 0.864 121.451 120.570 0.029 0.000 2.361 169 I HA -0.253 3.921 4.170 0.007 0.000 0.251 169 I C 2.049 178.233 176.117 0.111 0.000 1.133 169 I CA 1.019 62.365 61.300 0.076 0.000 1.413 169 I CB -0.251 37.817 38.000 0.112 0.000 1.073 169 I HN 0.048 nan 8.210 nan 0.000 0.424 170 L N 0.106 121.420 121.223 0.151 0.000 2.265 170 L HA -0.189 4.155 4.340 0.007 0.000 0.215 170 L C 2.020 178.927 176.870 0.060 0.000 1.117 170 L CA 1.264 56.172 54.840 0.113 0.000 0.782 170 L CB -0.535 41.605 42.059 0.135 0.000 0.914 170 L HN 0.288 nan 8.230 nan 0.000 0.441 171 E N -0.213 120.016 120.200 0.048 0.000 2.435 171 E HA -0.026 4.328 4.350 0.007 0.000 0.195 171 E C 1.959 178.572 176.600 0.023 0.000 1.029 171 E CA 0.419 56.836 56.400 0.028 0.000 0.865 171 E CB 0.298 30.009 29.700 0.018 0.000 0.833 171 E HN 0.522 nan 8.360 nan 0.000 0.510 172 I N 0.080 120.667 120.570 0.029 0.000 3.039 172 I HA -0.026 4.148 4.170 0.007 0.000 0.270 172 I C 0.938 177.069 176.117 0.024 0.000 1.150 172 I CA -0.058 61.256 61.300 0.023 0.000 1.448 172 I CB 0.458 38.472 38.000 0.023 0.000 1.197 172 I HN -0.083 nan 8.210 nan 0.000 0.450 173 V N -0.956 118.977 119.914 0.031 0.000 3.083 173 V HA 0.239 4.363 4.120 0.007 0.000 0.306 173 V C -0.089 176.015 176.094 0.016 0.000 1.077 173 V CA -1.011 61.304 62.300 0.025 0.000 1.073 173 V CB 0.324 32.166 31.823 0.031 0.000 1.081 173 V HN 0.047 nan 8.190 nan 0.000 0.474 174 D N 1.730 122.136 120.400 0.009 0.000 2.419 174 D HA 0.047 4.691 4.640 0.007 0.000 0.236 174 D C 0.932 177.231 176.300 -0.002 0.000 1.165 174 D CA 0.191 54.193 54.000 0.003 0.000 0.882 174 D CB 0.833 41.633 40.800 0.000 0.000 1.201 174 D HN 0.632 nan 8.370 nan 0.000 0.443 175 K N 0.808 121.206 120.400 -0.005 0.000 2.360 175 K HA -0.084 4.240 4.320 0.007 0.000 0.201 175 K C 0.865 177.453 176.600 -0.021 0.000 1.046 175 K CA 0.673 56.954 56.287 -0.010 0.000 0.945 175 K CB 0.139 32.634 32.500 -0.008 0.000 0.750 175 K HN 0.251 nan 8.250 nan 0.000 0.464 176 N N 0.390 119.078 118.700 -0.019 0.000 2.270 176 N HA -0.009 4.735 4.740 0.007 0.000 0.198 176 N C -0.460 175.031 175.510 -0.031 0.000 1.117 176 N CA 0.313 53.348 53.050 -0.026 0.000 0.845 176 N CB 0.615 39.090 38.487 -0.019 0.000 0.980 176 N HN -0.038 nan 8.380 nan 0.000 0.486 177 T N 3.520 118.056 114.554 -0.031 0.000 2.829 177 T HA 0.129 4.483 4.350 0.007 0.000 0.293 177 T C -2.171 172.493 174.700 -0.059 0.000 0.970 177 T CA -0.634 61.447 62.100 -0.032 0.000 1.168 177 T CB 0.691 69.547 68.868 -0.020 0.000 0.911 177 T HN 0.076 nan 8.240 nan 0.000 0.535 178 P HA 0.074 nan 4.420 nan 0.000 0.267 178 P C 1.186 178.433 177.300 -0.087 0.000 1.200 178 P CA -0.282 62.778 63.100 -0.067 0.000 0.772 178 P CB 0.438 32.118 31.700 -0.034 0.000 0.855 179 M N 2.468 121.977 119.600 -0.151 0.000 2.116 179 M HA -0.242 4.242 4.480 0.007 0.000 0.255 179 M C 1.527 177.877 176.300 0.084 0.000 1.075 179 M CA 1.975 57.162 55.300 -0.188 0.000 1.087 179 M CB -0.480 31.959 32.600 -0.269 0.000 1.340 179 M HN 0.285 nan 8.290 nan 0.000 0.402 180 L N 0.671 121.962 121.223 0.112 0.000 2.046 180 L HA -0.188 4.156 4.340 0.007 0.000 0.208 180 L C 1.891 178.872 176.870 0.186 0.000 1.077 180 L CA 2.053 57.004 54.840 0.185 0.000 0.747 180 L CB -0.581 41.524 42.059 0.077 0.000 0.896 180 L HN 0.366 nan 8.230 nan 0.000 0.432 181 E N -0.998 119.260 120.200 0.095 0.000 2.358 181 E HA -0.065 4.288 4.350 0.007 0.000 0.195 181 E C 2.131 178.785 176.600 0.090 0.000 1.010 181 E CA 0.642 57.091 56.400 0.082 0.000 0.856 181 E CB -0.135 29.590 29.700 0.040 0.000 0.795 181 E HN 0.638 nan 8.360 nan 0.000 0.504 182 A N 0.770 123.614 122.820 0.040 0.000 1.873 182 A HA -0.158 4.166 4.320 0.007 0.000 0.215 182 A C 1.774 179.441 177.584 0.139 0.000 1.186 182 A CA 1.024 53.053 52.037 -0.013 0.000 0.616 182 A CB -0.671 18.135 19.000 -0.323 0.000 0.823 182 A HN 0.166 nan 8.150 nan 0.000 0.442 183 F N -0.192 119.869 119.950 0.186 0.000 2.126 183 F HA -0.138 4.392 4.527 0.006 0.000 0.299 183 F C 2.485 178.387 175.800 0.171 0.000 1.096 183 F CA 1.833 59.990 58.000 0.262 0.000 1.255 183 F CB -0.365 38.746 39.000 0.185 0.000 0.997 183 F HN 0.159 nan 8.300 nan 0.000 0.479 184 R N 0.276 120.960 120.500 0.307 0.000 2.091 184 R HA -0.220 4.124 4.340 0.007 0.000 0.238 184 R C 2.166 178.552 176.300 0.143 0.000 1.136 184 R CA 1.820 58.028 56.100 0.181 0.000 0.959 184 R CB -0.294 30.081 30.300 0.125 0.000 0.856 184 R HN 0.172 nan 8.270 nan 0.000 0.437 185 E N 0.171 120.456 120.200 0.142 0.000 2.150 185 E HA -0.083 4.271 4.350 0.007 0.000 0.193 185 E C 1.580 178.246 176.600 0.109 0.000 0.985 185 E CA 1.377 57.843 56.400 0.109 0.000 0.814 185 E CB -0.095 29.664 29.700 0.100 0.000 0.752 185 E HN 0.423 nan 8.360 nan 0.000 0.466 186 A N 0.830 123.743 122.820 0.155 0.000 1.933 186 A HA -0.186 4.138 4.320 0.007 0.000 0.218 186 A C 1.729 179.362 177.584 0.082 0.000 1.175 186 A CA 1.771 53.865 52.037 0.096 0.000 0.628 186 A CB -0.573 18.486 19.000 0.100 0.000 0.814 186 A HN 0.254 nan 8.150 nan 0.000 0.444 187 D N -0.122 120.347 120.400 0.115 0.000 2.117 187 D HA -0.149 4.495 4.640 0.007 0.000 0.197 187 D C 1.717 178.047 176.300 0.051 0.000 0.987 187 D CA 1.481 55.529 54.000 0.082 0.000 0.829 187 D CB -0.449 40.403 40.800 0.086 0.000 0.961 187 D HN 0.445 nan 8.370 nan 0.000 0.460 188 N N 0.072 118.802 118.700 0.051 0.000 2.188 188 N HA -0.099 4.645 4.740 0.007 0.000 0.184 188 N C 1.761 177.285 175.510 0.023 0.000 1.018 188 N CA 0.425 53.495 53.050 0.034 0.000 0.858 188 N CB -0.016 38.492 38.487 0.036 0.000 0.989 188 N HN -0.051 nan 8.380 nan 0.000 0.426 189 V N 0.982 120.910 119.914 0.023 0.000 2.295 189 V HA -0.178 3.946 4.120 0.007 0.000 0.246 189 V C 2.397 178.493 176.094 0.004 0.000 1.049 189 V CA 1.129 63.434 62.300 0.010 0.000 1.024 189 V CB -0.549 31.274 31.823 0.000 0.000 0.648 189 V HN 0.340 nan 8.190 nan 0.000 0.447 190 L N 0.031 121.258 121.223 0.007 0.000 1.990 190 L HA -0.256 4.088 4.340 0.007 0.000 0.213 190 L C 2.891 179.763 176.870 0.004 0.000 1.072 190 L CA 2.279 57.124 54.840 0.009 0.000 0.755 190 L CB -0.682 41.389 42.059 0.020 0.000 0.889 190 L HN 0.360 nan 8.230 nan 0.000 0.432 191 R N 0.512 121.016 120.500 0.006 0.000 2.083 191 R HA -0.226 4.118 4.340 0.007 0.000 0.237 191 R C 2.028 178.317 176.300 -0.018 0.000 1.137 191 R CA 1.968 58.066 56.100 -0.002 0.000 0.951 191 R CB -0.459 29.843 30.300 0.005 0.000 0.851 191 R HN 0.490 nan 8.270 nan 0.000 0.434 192 Q N -0.561 119.234 119.800 -0.008 0.000 2.170 192 Q HA -0.083 4.261 4.340 0.007 0.000 0.203 192 Q C 2.063 178.052 176.000 -0.017 0.000 0.976 192 Q CA 1.529 57.327 55.803 -0.009 0.000 0.858 192 Q CB -0.291 28.448 28.738 0.002 0.000 0.907 192 Q HN 0.606 nan 8.270 nan 0.000 0.433 193 G N 0.048 108.839 108.800 -0.015 0.000 2.433 193 G HA2 -0.240 3.724 3.960 0.007 0.000 0.216 193 G HA3 -0.240 3.724 3.960 0.007 0.000 0.216 193 G C 1.464 176.335 174.900 -0.049 0.000 1.186 193 G CA 1.051 46.145 45.100 -0.009 0.000 0.779 193 G HN 0.236 nan 8.290 nan 0.000 0.543 194 V N 0.839 120.685 119.914 -0.113 0.000 2.307 194 V HA -0.233 3.891 4.120 0.007 0.000 0.245 194 V C 2.765 178.641 176.094 -0.363 0.000 1.045 194 V CA 2.330 64.427 62.300 -0.339 0.000 1.024 194 V CB -0.667 30.953 31.823 -0.338 0.000 0.651 194 V HN 0.554 nan 8.190 nan 0.000 0.449 195 Q N 0.450 120.140 119.800 -0.184 0.000 2.119 195 Q HA -0.127 4.217 4.340 0.007 0.000 0.201 195 Q C 2.232 178.184 176.000 -0.080 0.000 0.972 195 Q CA 1.874 57.603 55.803 -0.123 0.000 0.847 195 Q CB -0.521 28.187 28.738 -0.050 0.000 0.903 195 Q HN 0.613 nan 8.270 nan 0.000 0.433 196 G N 1.356 110.124 108.800 -0.052 0.000 2.476 196 G HA2 -0.274 3.690 3.960 0.007 0.000 0.218 196 G HA3 -0.274 3.690 3.960 0.007 0.000 0.218 196 G C 1.364 176.265 174.900 0.002 0.000 1.164 196 G CA 1.288 46.381 45.100 -0.011 0.000 0.768 196 G HN 0.404 nan 8.290 nan 0.000 0.560 197 I N 1.221 121.789 120.570 -0.004 0.000 2.235 197 I HA -0.113 4.061 4.170 0.007 0.000 0.241 197 I C 3.187 179.345 176.117 0.068 0.000 1.085 197 I CA 1.379 62.720 61.300 0.068 0.000 1.378 197 I CB -0.322 37.798 38.000 0.201 0.000 1.076 197 I HN 0.338 nan 8.210 nan 0.000 0.415 198 S N 0.252 115.914 115.700 -0.063 0.000 2.399 198 S HA -0.213 4.261 4.470 0.007 0.000 0.231 198 S C 1.675 176.282 174.600 0.011 0.000 1.022 198 S CA 1.455 59.638 58.200 -0.028 0.000 0.983 198 S CB -0.470 62.566 63.200 -0.274 0.000 0.803 198 S HN 0.330 nan 8.310 nan 0.000 0.480 199 D N 1.740 122.133 120.400 -0.011 0.000 2.178 199 D HA 0.045 4.689 4.640 0.007 0.000 0.201 199 D C 1.820 178.137 176.300 0.029 0.000 0.980 199 D CA 0.840 54.847 54.000 0.010 0.000 0.842 199 D CB -0.312 40.492 40.800 0.007 0.000 0.948 199 D HN 0.445 nan 8.370 nan 0.000 0.472 200 L N -0.180 121.065 121.223 0.037 0.000 2.291 200 L HA 0.007 4.351 4.340 0.007 0.000 0.214 200 L C 2.003 178.904 176.870 0.051 0.000 1.120 200 L CA 0.490 55.353 54.840 0.038 0.000 0.799 200 L CB -0.039 42.040 42.059 0.034 0.000 0.925 200 L HN 0.042 nan 8.230 nan 0.000 0.446 201 I N -0.854 119.765 120.570 0.081 0.000 2.900 201 I HA 0.034 4.208 4.170 0.007 0.000 0.251 201 I C 2.662 178.839 176.117 0.101 0.000 1.102 201 I CA 0.729 62.100 61.300 0.117 0.000 1.457 201 I CB -0.375 37.739 38.000 0.190 0.000 1.285 201 I HN 0.001 nan 8.210 nan 0.000 0.459 202 A N -0.406 122.469 122.820 0.091 0.000 1.898 202 A HA -0.089 4.235 4.320 0.007 0.000 0.216 202 A C 1.618 179.224 177.584 0.037 0.000 1.181 202 A CA 1.516 53.590 52.037 0.061 0.000 0.620 202 A CB -0.589 18.439 19.000 0.047 0.000 0.819 202 A HN 0.342 nan 8.150 nan 0.000 0.442 203 T N 2.028 116.602 114.554 0.033 0.000 2.733 203 T HA 0.439 4.793 4.350 0.007 0.000 0.294 203 T C -2.849 171.866 174.700 0.024 0.000 0.956 203 T CA -2.060 60.055 62.100 0.025 0.000 0.987 203 T CB 0.802 69.683 68.868 0.022 0.000 0.920 203 T HN 0.081 nan 8.240 nan 0.000 0.470 204 P HA 0.212 nan 4.420 nan 0.000 0.263 204 P C 0.121 177.430 177.300 0.015 0.000 1.276 204 P CA -0.043 63.067 63.100 0.016 0.000 0.986 204 P CB -0.041 31.666 31.700 0.012 0.000 1.105 205 G N 2.182 110.991 108.800 0.014 0.000 2.491 205 G HA2 0.296 4.260 3.960 0.007 0.000 0.327 205 G HA3 0.296 4.260 3.960 0.007 0.000 0.327 205 G C 0.699 175.603 174.900 0.007 0.000 1.189 205 G CA -0.729 44.379 45.100 0.013 0.000 0.956 205 G HN 0.345 nan 8.290 nan 0.000 0.491 206 L N 0.412 121.641 121.223 0.010 0.000 1.990 206 L HA -0.045 4.299 4.340 0.007 0.000 0.213 206 L C 1.899 178.766 176.870 -0.006 0.000 1.072 206 L CA 1.799 56.644 54.840 0.008 0.000 0.755 206 L CB -0.358 41.712 42.059 0.018 0.000 0.889 206 L HN 0.609 nan 8.230 nan 0.000 0.432 207 I N -2.468 118.092 120.570 -0.016 0.000 2.682 207 I HA 0.312 4.486 4.170 0.007 0.000 0.302 207 I C -0.253 175.821 176.117 -0.072 0.000 1.180 207 I CA -0.522 60.742 61.300 -0.059 0.000 1.146 207 I CB -0.508 37.433 38.000 -0.097 0.000 1.756 207 I HN 0.021 nan 8.210 nan 0.000 0.559 208 N N 5.258 123.934 118.700 -0.040 0.000 2.406 208 N HA 0.167 4.911 4.740 0.007 0.000 0.265 208 N C 0.063 175.550 175.510 -0.039 0.000 1.203 208 N CA -0.174 52.861 53.050 -0.026 0.000 0.945 208 N CB 0.613 39.100 38.487 -0.001 0.000 1.165 208 N HN 0.487 nan 8.380 nan 0.000 0.485 209 L N 0.185 121.373 121.223 -0.058 0.000 2.483 209 L HA 0.275 4.619 4.340 0.007 0.000 0.276 209 L C 0.118 176.983 176.870 -0.009 0.000 1.213 209 L CA -0.610 54.192 54.840 -0.062 0.000 0.843 209 L CB -0.202 41.803 42.059 -0.090 0.000 1.107 209 L HN 0.419 nan 8.230 nan 0.000 0.487 210 D N 0.714 121.112 120.400 -0.004 0.000 2.390 210 D HA 0.018 4.662 4.640 0.007 0.000 0.249 210 D C 0.891 177.237 176.300 0.076 0.000 1.144 210 D CA -0.450 53.578 54.000 0.046 0.000 0.880 210 D CB 0.606 41.426 40.800 0.035 0.000 1.182 210 D HN 0.552 nan 8.370 nan 0.000 0.451 211 F N 2.103 122.040 119.950 -0.021 0.000 2.176 211 F HA -0.334 4.196 4.527 0.006 0.000 0.301 211 F C 2.238 178.024 175.800 -0.023 0.000 1.071 211 F CA 2.253 60.242 58.000 -0.019 0.000 1.289 211 F CB -0.102 38.887 39.000 -0.019 0.000 1.028 211 F HN 0.499 nan 8.300 nan 0.000 0.494 212 A N -0.940 121.962 122.820 0.137 0.000 1.972 212 A HA -0.214 4.110 4.320 0.007 0.000 0.219 212 A C 2.108 179.665 177.584 -0.045 0.000 1.169 212 A CA 1.904 53.973 52.037 0.054 0.000 0.635 212 A CB -0.800 18.243 19.000 0.070 0.000 0.810 212 A HN 0.483 nan 8.150 nan 0.000 0.446 213 D N -0.703 119.664 120.400 -0.055 0.000 2.271 213 D HA -0.004 4.640 4.640 0.007 0.000 0.206 213 D C 1.944 178.179 176.300 -0.108 0.000 0.967 213 D CA 0.780 54.739 54.000 -0.069 0.000 0.867 213 D CB 0.300 41.069 40.800 -0.051 0.000 0.960 213 D HN 0.186 nan 8.370 nan 0.000 0.509 214 V N 1.202 121.020 119.914 -0.160 0.000 2.343 214 V HA -0.215 3.909 4.120 0.007 0.000 0.247 214 V C 2.567 178.501 176.094 -0.266 0.000 1.051 214 V CA 1.515 63.687 62.300 -0.212 0.000 1.036 214 V CB -0.402 31.251 31.823 -0.283 0.000 0.654 214 V HN 0.137 nan 8.190 nan 0.000 0.451 215 K N -0.618 119.569 120.400 -0.354 0.000 2.113 215 K HA -0.235 4.089 4.320 0.007 0.000 0.208 215 K C 2.284 178.791 176.600 -0.155 0.000 1.047 215 K CA 2.012 58.124 56.287 -0.292 0.000 0.928 215 K CB -0.272 32.087 32.500 -0.235 0.000 0.716 215 K HN 0.476 nan 8.250 nan 0.000 0.446 216 T N 0.476 114.959 114.554 -0.118 0.000 2.851 216 T HA 0.028 4.382 4.350 0.007 0.000 0.262 216 T C 1.720 176.376 174.700 -0.074 0.000 1.043 216 T CA 0.731 62.784 62.100 -0.078 0.000 1.140 216 T CB 0.017 68.851 68.868 -0.057 0.000 0.872 216 T HN 0.127 nan 8.240 nan 0.000 0.446 217 I N 1.302 121.824 120.570 -0.080 0.000 2.208 217 I HA -0.096 4.078 4.170 0.007 0.000 0.245 217 I C 1.842 177.918 176.117 -0.069 0.000 1.097 217 I CA 1.251 62.510 61.300 -0.069 0.000 1.363 217 I CB -0.682 37.282 38.000 -0.061 0.000 1.051 217 I HN 0.341 nan 8.210 nan 0.000 0.413 218 M N -0.063 119.484 119.600 -0.089 0.000 2.568 218 M HA 0.068 4.552 4.480 0.007 0.000 0.226 218 M C 1.173 177.428 176.300 -0.075 0.000 1.148 218 M CA 0.587 55.837 55.300 -0.084 0.000 1.007 218 M CB -0.620 31.908 32.600 -0.121 0.000 1.651 218 M HN 0.019 nan 8.290 nan 0.000 0.488 219 S N -0.056 115.604 115.700 -0.067 0.000 2.650 219 S HA 0.203 4.676 4.470 0.007 0.000 0.240 219 S C 0.500 175.076 174.600 -0.040 0.000 1.007 219 S CA -0.455 57.714 58.200 -0.053 0.000 0.984 219 S CB 0.408 63.576 63.200 -0.053 0.000 0.910 219 S HN 0.419 nan 8.310 nan 0.000 0.509 220 N N 2.736 121.412 118.700 -0.040 0.000 2.508 220 N HA 0.180 4.924 4.740 0.007 0.000 0.264 220 N C 0.195 175.693 175.510 -0.019 0.000 1.216 220 N CA 0.348 53.378 53.050 -0.034 0.000 0.943 220 N CB 0.619 39.077 38.487 -0.048 0.000 1.113 220 N HN 0.287 nan 8.380 nan 0.000 0.447 221 K N 0.398 120.790 120.400 -0.014 0.000 2.273 221 K HA 0.408 4.732 4.320 0.007 0.000 0.240 221 K C 0.779 177.387 176.600 0.014 0.000 1.056 221 K CA -0.251 56.035 56.287 -0.001 0.000 0.910 221 K CB 0.070 32.569 32.500 -0.002 0.000 1.196 221 K HN 0.719 nan 8.250 nan 0.000 0.509 222 G N 0.345 109.160 108.800 0.026 0.000 2.698 222 G HA2 -0.243 3.721 3.960 0.007 0.000 0.233 222 G HA3 -0.243 3.721 3.960 0.007 0.000 0.233 222 G C -0.422 174.519 174.900 0.068 0.000 1.352 222 G CA -0.297 44.834 45.100 0.052 0.000 0.879 222 G HN 0.510 nan 8.290 nan 0.000 0.567 223 S N -1.095 114.670 115.700 0.109 0.000 2.722 223 S HA 0.865 5.339 4.470 0.007 0.000 0.292 223 S C 0.482 175.201 174.600 0.198 0.000 1.135 223 S CA 0.668 58.932 58.200 0.107 0.000 1.003 223 S CB 1.220 64.454 63.200 0.057 0.000 1.067 223 S HN 2.120 nan 8.310 nan 0.000 0.546 224 A N 1.787 124.696 122.820 0.149 0.000 2.380 224 A HA 0.883 5.207 4.320 0.007 0.000 0.315 224 A C -1.400 176.265 177.584 0.136 0.000 1.101 224 A CA -0.620 51.535 52.037 0.196 0.000 0.771 224 A CB 0.769 19.840 19.000 0.118 0.000 1.287 224 A HN 0.749 nan 8.150 nan 0.000 0.436 225 L N 0.916 122.248 121.223 0.182 0.000 2.341 225 L HA 0.730 5.074 4.340 0.007 0.000 0.254 225 L C -0.410 176.518 176.870 0.096 0.000 1.040 225 L CA -0.508 54.379 54.840 0.077 0.000 0.837 225 L CB 2.401 44.439 42.059 -0.035 0.000 1.425 225 L HN 0.860 nan 8.230 nan 0.000 0.414 226 M N 0.037 119.664 119.600 0.046 0.000 2.550 226 M HA 0.787 5.271 4.480 0.007 0.000 0.292 226 M C -1.411 174.905 176.300 0.027 0.000 1.221 226 M CA -0.362 54.964 55.300 0.044 0.000 0.873 226 M CB 2.619 35.238 32.600 0.031 0.000 1.727 226 M HN 0.628 nan 8.290 nan 0.000 0.459 227 G N 3.546 112.364 108.800 0.031 0.000 2.638 227 G HA2 0.738 4.702 3.960 0.007 0.000 0.302 227 G HA3 0.738 4.702 3.960 0.007 0.000 0.302 227 G C -1.859 173.052 174.900 0.019 0.000 1.365 227 G CA -0.622 44.491 45.100 0.021 0.000 0.987 227 G HN 0.747 nan 8.290 nan 0.000 0.495 228 I N 0.683 121.262 120.570 0.013 0.000 2.545 228 I HA 0.684 4.858 4.170 0.007 0.000 0.292 228 I C 0.298 176.422 176.117 0.012 0.000 1.040 228 I CA -0.897 60.411 61.300 0.013 0.000 1.068 228 I CB 2.784 40.791 38.000 0.012 0.000 1.251 228 I HN 0.640 nan 8.210 nan 0.000 0.424 229 G N 6.337 115.144 108.800 0.012 0.000 2.687 229 G HA2 0.803 4.767 3.960 0.007 0.000 0.301 229 G HA3 0.803 4.767 3.960 0.007 0.000 0.301 229 G C -1.191 173.716 174.900 0.011 0.000 1.416 229 G CA -0.372 44.734 45.100 0.010 0.000 1.005 229 G HN 0.456 nan 8.290 nan 0.000 0.509 230 I N 1.334 121.911 120.570 0.011 0.000 2.466 230 I HA 0.731 4.905 4.170 0.007 0.000 0.289 230 I C 0.114 176.238 176.117 0.011 0.000 1.026 230 I CA -0.798 60.509 61.300 0.012 0.000 1.078 230 I CB 2.225 40.232 38.000 0.012 0.000 1.249 230 I HN 0.667 nan 8.210 nan 0.000 0.429 231 A N 3.653 126.480 122.820 0.012 0.000 2.587 231 A HA 0.951 5.275 4.320 0.007 0.000 0.293 231 A C -0.671 176.921 177.584 0.013 0.000 1.087 231 A CA -0.588 51.456 52.037 0.011 0.000 0.692 231 A CB 1.975 20.982 19.000 0.011 0.000 1.291 231 A HN 0.648 nan 8.150 nan 0.000 0.407 232 T N -1.111 113.450 114.554 0.012 0.000 2.916 232 T HA 0.829 5.182 4.350 0.007 0.000 0.292 232 T C 0.724 175.432 174.700 0.012 0.000 1.055 232 T CA 0.090 62.197 62.100 0.012 0.000 1.009 232 T CB 1.129 70.003 68.868 0.010 0.000 1.118 232 T HN 2.667 nan 8.240 nan 0.000 0.497 233 G N 0.983 109.791 108.800 0.012 0.000 2.564 233 G HA2 -0.235 3.729 3.960 0.007 0.000 0.273 233 G HA3 -0.235 3.729 3.960 0.007 0.000 0.273 233 G C -0.147 174.760 174.900 0.013 0.000 1.242 233 G CA 0.118 45.224 45.100 0.011 0.000 0.951 233 G HN 1.123 nan 8.290 nan 0.000 0.564 234 E N 1.311 121.517 120.200 0.011 0.000 2.465 234 E HA 0.072 4.426 4.350 0.007 0.000 0.260 234 E C 1.145 177.755 176.600 0.017 0.000 0.980 234 E CA 0.742 57.149 56.400 0.012 0.000 0.927 234 E CB -0.286 29.419 29.700 0.008 0.000 0.934 234 E HN 0.712 nan 8.360 nan 0.000 0.459 235 N N 2.511 121.226 118.700 0.025 0.000 2.747 235 N HA -0.266 4.477 4.740 0.007 0.000 0.249 235 N C 1.057 176.582 175.510 0.025 0.000 1.107 235 N CA 0.767 53.835 53.050 0.030 0.000 0.707 235 N CB -0.326 38.175 38.487 0.024 0.000 1.054 235 N HN 0.627 nan 8.380 nan 0.000 0.555 236 R N -0.550 119.965 120.500 0.025 0.000 2.075 236 R HA -0.013 4.331 4.340 0.007 0.000 0.232 236 R C 2.134 178.445 176.300 0.018 0.000 1.126 236 R CA 1.468 57.580 56.100 0.020 0.000 0.963 236 R CB -0.405 29.907 30.300 0.021 0.000 0.858 236 R HN 0.218 nan 8.270 nan 0.000 0.435 237 A N 1.787 124.621 122.820 0.024 0.000 1.877 237 A HA 0.010 4.334 4.320 0.007 0.000 0.216 237 A C 2.553 180.137 177.584 -0.001 0.000 1.186 237 A CA 1.605 53.649 52.037 0.013 0.000 0.620 237 A CB -0.751 18.260 19.000 0.019 0.000 0.822 237 A HN 0.522 nan 8.150 nan 0.000 0.443 238 A N -0.694 122.129 122.820 0.004 0.000 1.898 238 A HA -0.144 4.179 4.320 0.007 0.000 0.216 238 A C 2.054 179.636 177.584 -0.003 0.000 1.181 238 A CA 1.669 53.703 52.037 -0.005 0.000 0.620 238 A CB -0.488 18.515 19.000 0.003 0.000 0.819 238 A HN 0.635 nan 8.150 nan 0.000 0.442 239 E N -0.157 120.045 120.200 0.004 0.000 2.047 239 E HA -0.122 4.232 4.350 0.007 0.000 0.191 239 E C 2.225 178.826 176.600 0.003 0.000 0.987 239 E CA 0.941 57.343 56.400 0.004 0.000 0.799 239 E CB -0.203 29.501 29.700 0.008 0.000 0.752 239 E HN 0.531 nan 8.360 nan 0.000 0.449 240 A N 1.255 124.077 122.820 0.004 0.000 1.902 240 A HA -0.115 4.209 4.320 0.007 0.000 0.217 240 A C 2.371 179.955 177.584 -0.001 0.000 1.181 240 A CA 1.874 53.913 52.037 0.004 0.000 0.623 240 A CB -0.700 18.304 19.000 0.007 0.000 0.818 240 A HN 0.385 nan 8.150 nan 0.000 0.443 241 A N -0.249 122.566 122.820 -0.008 0.000 1.933 241 A HA -0.144 4.180 4.320 0.007 0.000 0.218 241 A C 2.105 179.682 177.584 -0.011 0.000 1.175 241 A CA 1.764 53.792 52.037 -0.016 0.000 0.628 241 A CB -0.391 18.588 19.000 -0.035 0.000 0.814 241 A HN 0.553 nan 8.150 nan 0.000 0.444 242 K N -0.294 120.101 120.400 -0.010 0.000 2.097 242 K HA -0.083 4.241 4.320 0.007 0.000 0.205 242 K C 2.026 178.626 176.600 -0.001 0.000 1.050 242 K CA 1.424 57.708 56.287 -0.006 0.000 0.938 242 K CB -0.121 32.376 32.500 -0.005 0.000 0.718 242 K HN 0.389 nan 8.250 nan 0.000 0.442 243 K N 0.639 121.039 120.400 0.001 0.000 2.057 243 K HA -0.089 4.235 4.320 0.007 0.000 0.206 243 K C 2.165 178.768 176.600 0.006 0.000 1.050 243 K CA 1.246 57.536 56.287 0.004 0.000 0.935 243 K CB -0.087 32.416 32.500 0.005 0.000 0.715 243 K HN 0.116 nan 8.250 nan 0.000 0.439 244 A N 1.445 124.269 122.820 0.006 0.000 1.898 244 A HA -0.133 4.190 4.320 0.007 0.000 0.216 244 A C 2.129 179.721 177.584 0.013 0.000 1.181 244 A CA 1.591 53.634 52.037 0.010 0.000 0.620 244 A CB -0.623 18.383 19.000 0.010 0.000 0.819 244 A HN 0.419 nan 8.150 nan 0.000 0.442 245 I N -1.606 118.970 120.570 0.010 0.000 2.928 245 I HA 0.001 4.175 4.170 0.007 0.000 0.266 245 I C 1.604 177.731 176.117 0.016 0.000 1.234 245 I CA 1.636 62.946 61.300 0.017 0.000 1.483 245 I CB -0.075 37.932 38.000 0.012 0.000 1.097 245 I HN 0.197 nan 8.210 nan 0.000 0.455 246 S N -0.667 115.039 115.700 0.009 0.000 2.554 246 S HA 0.243 4.717 4.470 0.007 0.000 0.226 246 S C 0.885 175.487 174.600 0.003 0.000 0.980 246 S CA -0.214 57.990 58.200 0.006 0.000 0.939 246 S CB -0.719 62.483 63.200 0.004 0.000 0.832 246 S HN 0.418 nan 8.310 nan 0.000 0.486 247 S N 3.087 118.790 115.700 0.005 0.000 2.563 247 S HA 0.165 4.639 4.470 0.007 0.000 0.294 247 S C -1.461 173.135 174.600 -0.006 0.000 1.279 247 S CA -0.799 57.402 58.200 0.002 0.000 1.069 247 S CB 0.573 63.775 63.200 0.004 0.000 0.828 247 S HN 0.173 nan 8.310 nan 0.000 0.497 248 P HA -0.063 nan 4.420 nan 0.000 0.220 248 P C 1.351 178.634 177.300 -0.028 0.000 1.148 248 P CA 0.386 63.476 63.100 -0.016 0.000 0.803 248 P CB 0.077 31.773 31.700 -0.008 0.000 0.782 249 L N -1.679 119.530 121.223 -0.025 0.000 2.127 249 L HA -0.117 4.227 4.340 0.007 0.000 0.211 249 L C 1.150 177.992 176.870 -0.047 0.000 1.089 249 L CA 1.277 56.096 54.840 -0.036 0.000 0.757 249 L CB -1.496 40.549 42.059 -0.023 0.000 0.899 249 L HN 0.046 nan 8.230 nan 0.000 0.434 250 L N -0.151 121.050 121.223 -0.037 0.000 2.358 250 L HA 0.128 4.472 4.340 0.007 0.000 0.274 250 L C 1.462 178.280 176.870 -0.086 0.000 1.136 250 L CA 0.389 55.202 54.840 -0.047 0.000 0.970 250 L CB 0.037 42.096 42.059 0.001 0.000 1.314 250 L HN 0.204 nan 8.230 nan 0.000 0.427 251 E N 2.169 122.282 120.200 -0.144 0.000 2.106 251 E HA -0.001 4.353 4.350 0.007 0.000 0.192 251 E C 0.444 176.939 176.600 -0.175 0.000 0.984 251 E CA 0.902 57.212 56.400 -0.149 0.000 0.806 251 E CB 0.213 29.816 29.700 -0.163 0.000 0.750 251 E HN 0.722 nan 8.360 nan 0.000 0.458 252 A N 0.739 123.378 122.820 -0.301 0.000 2.306 252 A HA 0.650 4.974 4.320 0.007 0.000 0.330 252 A C -0.294 177.243 177.584 -0.079 0.000 1.146 252 A CA -0.352 51.530 52.037 -0.259 0.000 0.827 252 A CB 1.018 19.705 19.000 -0.522 0.000 1.178 252 A HN 0.170 nan 8.150 nan 0.000 0.490 253 A N 0.856 123.702 122.820 0.044 0.000 2.498 253 A HA 0.310 4.634 4.320 0.007 0.000 0.239 253 A C 1.028 178.763 177.584 0.251 0.000 1.068 253 A CA 0.040 52.142 52.037 0.109 0.000 0.766 253 A CB -0.196 18.850 19.000 0.078 0.000 1.003 253 A HN 1.207 nan 8.150 nan 0.000 0.497 254 I N 0.703 121.385 120.570 0.187 0.000 2.756 254 I HA -0.182 3.992 4.170 0.007 0.000 0.262 254 I C 1.535 177.699 176.117 0.077 0.000 1.225 254 I CA 1.793 63.203 61.300 0.183 0.000 1.472 254 I CB -0.184 37.878 38.000 0.103 0.000 1.094 254 I HN 0.902 nan 8.210 nan 0.000 0.454 255 D N 0.000 120.443 120.400 0.071 0.000 2.264 255 D HA -0.125 4.519 4.640 0.007 0.000 0.208 255 D C 1.914 178.217 176.300 0.005 0.000 0.966 255 D CA 0.989 55.003 54.000 0.024 0.000 0.864 255 D CB -0.798 40.018 40.800 0.027 0.000 0.933 255 D HN 0.292 nan 8.370 nan 0.000 0.499 256 G N -0.618 108.220 108.800 0.064 0.000 3.026 256 G HA2 0.345 4.309 3.960 0.007 0.000 0.208 256 G HA3 0.345 4.309 3.960 0.007 0.000 0.208 256 G C 0.292 175.029 174.900 -0.272 0.000 1.169 256 G CA 0.083 45.206 45.100 0.038 0.000 0.788 256 G HN 0.532 nan 8.290 nan 0.000 0.533 257 A N 0.262 122.810 122.820 -0.453 0.000 2.317 257 A HA 0.679 5.003 4.320 0.007 0.000 0.327 257 A C -0.143 177.238 177.584 -0.338 0.000 1.178 257 A CA -0.672 50.938 52.037 -0.713 0.000 0.817 257 A CB 0.827 19.300 19.000 -0.877 0.000 1.189 257 A HN 0.357 nan 8.150 nan 0.000 0.489 258 Q N 1.224 120.853 119.800 -0.285 0.000 2.267 258 Q HA 0.520 4.864 4.340 0.007 0.000 0.255 258 Q C 0.418 176.327 176.000 -0.152 0.000 0.923 258 Q CA 0.193 55.897 55.803 -0.165 0.000 0.925 258 Q CB 1.336 30.000 28.738 -0.122 0.000 1.195 258 Q HN 1.666 nan 8.270 nan 0.000 0.417 259 G N 0.789 109.526 108.800 -0.105 0.000 3.277 259 G HA2 -0.125 3.839 3.960 0.007 0.000 0.684 259 G HA3 -0.125 3.839 3.960 0.007 0.000 0.684 259 G C -0.823 174.030 174.900 -0.078 0.000 0.923 259 G CA -0.799 44.254 45.100 -0.079 0.000 0.779 259 G HN 0.471 nan 8.290 nan 0.000 0.508 260 V N 4.420 124.311 119.914 -0.037 0.000 2.577 260 V HA 0.698 4.822 4.120 0.007 0.000 0.303 260 V C 0.414 176.521 176.094 0.022 0.000 1.042 260 V CA -0.798 61.495 62.300 -0.011 0.000 0.872 260 V CB 1.894 33.713 31.823 -0.006 0.000 0.998 260 V HN 0.979 nan 8.190 nan 0.000 0.423 261 L N 5.553 126.794 121.223 0.031 0.000 2.309 261 L HA 0.733 5.077 4.340 0.007 0.000 0.282 261 L C -0.471 176.442 176.870 0.070 0.000 1.036 261 L CA -0.266 54.605 54.840 0.052 0.000 0.806 261 L CB 1.325 43.407 42.059 0.037 0.000 1.220 261 L HN 0.763 nan 8.230 nan 0.000 0.429 262 M N 5.601 125.267 119.600 0.110 0.000 2.259 262 M HA 0.342 4.826 4.480 0.007 0.000 0.304 262 M C -1.658 174.717 176.300 0.125 0.000 1.019 262 M CA -0.447 54.917 55.300 0.107 0.000 0.922 262 M CB 1.575 34.234 32.600 0.100 0.000 1.600 262 M HN 0.740 nan 8.290 nan 0.000 0.433 263 N N 4.999 123.749 118.700 0.082 0.000 2.446 263 N HA 0.494 5.238 4.740 0.007 0.000 0.265 263 N C -1.624 173.924 175.510 0.063 0.000 0.975 263 N CA -0.588 52.507 53.050 0.075 0.000 0.928 263 N CB 1.456 39.973 38.487 0.050 0.000 1.160 263 N HN 0.784 nan 8.380 nan 0.000 0.495 264 I N 3.233 123.847 120.570 0.074 0.000 2.339 264 I HA 0.403 4.577 4.170 0.007 0.000 0.290 264 I C -0.990 175.157 176.117 0.049 0.000 0.994 264 I CA -0.132 61.200 61.300 0.053 0.000 1.191 264 I CB 1.231 39.259 38.000 0.048 0.000 1.343 264 I HN 0.460 nan 8.210 nan 0.000 0.458 265 T N 5.474 120.050 114.554 0.037 0.000 2.863 265 T HA 0.820 5.174 4.350 0.007 0.000 0.285 265 T C -0.184 174.533 174.700 0.029 0.000 1.009 265 T CA -0.650 61.469 62.100 0.033 0.000 0.989 265 T CB 1.734 70.618 68.868 0.027 0.000 1.004 265 T HN 0.859 nan 8.240 nan 0.000 0.455 266 G N 0.421 109.238 108.800 0.029 0.000 2.645 266 G HA2 0.678 4.641 3.960 0.007 0.000 0.292 266 G HA3 0.678 4.641 3.960 0.007 0.000 0.292 266 G C 0.004 174.919 174.900 0.024 0.000 1.415 266 G CA -0.280 44.836 45.100 0.026 0.000 0.785 266 G HN 0.876 nan 8.290 nan 0.000 0.483 267 G N -1.374 107.439 108.800 0.022 0.000 2.486 267 G HA2 0.394 4.358 3.960 0.007 0.000 0.272 267 G HA3 0.394 4.358 3.960 0.007 0.000 0.272 267 G C 1.457 176.370 174.900 0.021 0.000 1.426 267 G CA 1.131 46.243 45.100 0.020 0.000 1.058 267 G HN 1.345 nan 8.290 nan 0.000 0.531 268 T N -2.320 112.245 114.554 0.019 0.000 3.085 268 T HA -0.086 4.268 4.350 0.007 0.000 0.263 268 T C 1.436 176.148 174.700 0.020 0.000 1.127 268 T CA 1.250 63.362 62.100 0.019 0.000 1.103 268 T CB -0.452 68.426 68.868 0.016 0.000 0.921 268 T HN 0.678 nan 8.240 nan 0.000 0.510 269 N N 0.389 119.101 118.700 0.020 0.000 2.314 269 N HA 0.165 4.909 4.740 0.007 0.000 0.200 269 N C 0.201 175.727 175.510 0.028 0.000 1.135 269 N CA -0.633 52.429 53.050 0.021 0.000 0.835 269 N CB -0.181 38.316 38.487 0.017 0.000 0.989 269 N HN 0.264 nan 8.380 nan 0.000 0.478 270 L N 2.224 123.466 121.223 0.032 0.000 2.361 270 L HA 0.235 4.579 4.340 0.007 0.000 0.278 270 L C 0.089 176.988 176.870 0.049 0.000 1.113 270 L CA -0.363 54.502 54.840 0.040 0.000 0.849 270 L CB 0.725 42.808 42.059 0.040 0.000 1.155 270 L HN 0.250 nan 8.230 nan 0.000 0.452 271 S N 4.018 119.755 115.700 0.062 0.000 2.654 271 S HA 0.376 4.850 4.470 0.007 0.000 0.283 271 S C 1.121 175.778 174.600 0.095 0.000 1.180 271 S CA -0.829 57.418 58.200 0.078 0.000 1.021 271 S CB 1.264 64.518 63.200 0.090 0.000 1.018 271 S HN 0.605 nan 8.310 nan 0.000 0.532 272 L N 0.805 122.088 121.223 0.100 0.000 2.079 272 L HA -0.037 4.307 4.340 0.007 0.000 0.210 272 L C 2.231 179.164 176.870 0.105 0.000 1.081 272 L CA 1.804 56.703 54.840 0.098 0.000 0.752 272 L CB -1.362 40.754 42.059 0.094 0.000 0.896 272 L HN 0.899 nan 8.230 nan 0.000 0.433 273 Y N 0.489 120.798 120.300 0.016 0.000 2.165 273 Y HA -0.287 4.266 4.550 0.005 0.000 0.286 273 Y C 2.521 178.419 175.900 -0.003 0.000 1.155 273 Y CA 1.892 59.995 58.100 0.005 0.000 1.164 273 Y CB -0.005 38.457 38.460 0.004 0.000 0.978 273 Y HN 0.287 nan 8.280 nan 0.000 0.513 274 E N -0.918 119.377 120.200 0.158 0.000 2.051 274 E HA -0.211 4.143 4.350 0.007 0.000 0.192 274 E C 2.219 178.814 176.600 -0.009 0.000 0.991 274 E CA 1.778 58.222 56.400 0.074 0.000 0.799 274 E CB -0.296 29.454 29.700 0.083 0.000 0.748 274 E HN 0.292 nan 8.360 nan 0.000 0.449 275 V N 1.099 121.018 119.914 0.008 0.000 2.287 275 V HA -0.305 3.819 4.120 0.007 0.000 0.248 275 V C 2.435 178.461 176.094 -0.113 0.000 1.053 275 V CA 2.103 64.399 62.300 -0.006 0.000 1.027 275 V CB -0.553 31.317 31.823 0.077 0.000 0.646 275 V HN 0.219 nan 8.190 nan 0.000 0.447 276 Q N 0.360 120.082 119.800 -0.129 0.000 2.050 276 Q HA -0.229 4.115 4.340 0.007 0.000 0.202 276 Q C 2.214 178.050 176.000 -0.273 0.000 0.980 276 Q CA 2.293 57.965 55.803 -0.218 0.000 0.840 276 Q CB -0.379 28.240 28.738 -0.198 0.000 0.898 276 Q HN 0.727 nan 8.270 nan 0.000 0.424 277 E N -0.930 119.103 120.200 -0.277 0.000 2.058 277 E HA -0.227 4.127 4.350 0.007 0.000 0.194 277 E C 1.770 178.268 176.600 -0.170 0.000 0.997 277 E CA 1.181 57.439 56.400 -0.237 0.000 0.801 277 E CB -0.287 29.293 29.700 -0.199 0.000 0.746 277 E HN 0.450 nan 8.360 nan 0.000 0.450 278 A N 1.162 123.895 122.820 -0.146 0.000 1.883 278 A HA -0.164 4.160 4.320 0.007 0.000 0.217 278 A C 2.428 179.898 177.584 -0.190 0.000 1.186 278 A CA 2.076 54.038 52.037 -0.126 0.000 0.624 278 A CB -0.974 17.973 19.000 -0.087 0.000 0.822 278 A HN 0.432 nan 8.150 nan 0.000 0.444 279 A N -0.199 122.430 122.820 -0.318 0.000 1.933 279 A HA -0.187 4.137 4.320 0.007 0.000 0.218 279 A C 1.767 179.146 177.584 -0.342 0.000 1.175 279 A CA 1.948 53.683 52.037 -0.503 0.000 0.628 279 A CB -0.605 17.727 19.000 -1.113 0.000 0.814 279 A HN 0.484 nan 8.150 nan 0.000 0.444 280 D N 0.161 120.402 120.400 -0.264 0.000 2.092 280 D HA -0.144 4.500 4.640 0.007 0.000 0.193 280 D C 1.821 178.046 176.300 -0.125 0.000 0.994 280 D CA 1.412 55.307 54.000 -0.176 0.000 0.828 280 D CB -0.436 40.270 40.800 -0.156 0.000 0.963 280 D HN 0.509 nan 8.370 nan 0.000 0.450 281 I N 0.509 121.011 120.570 -0.113 0.000 2.151 281 I HA -0.263 3.911 4.170 0.007 0.000 0.243 281 I C 2.444 178.522 176.117 -0.065 0.000 1.080 281 I CA 0.765 62.020 61.300 -0.075 0.000 1.339 281 I CB -0.223 37.740 38.000 -0.062 0.000 1.039 281 I HN -0.094 nan 8.210 nan 0.000 0.409 282 V N 0.744 120.609 119.914 -0.082 0.000 2.307 282 V HA -0.248 3.876 4.120 0.007 0.000 0.245 282 V C 2.688 178.750 176.094 -0.054 0.000 1.045 282 V CA 1.880 64.144 62.300 -0.060 0.000 1.024 282 V CB -1.135 30.651 31.823 -0.063 0.000 0.651 282 V HN 0.494 nan 8.190 nan 0.000 0.449 283 A N -0.229 122.543 122.820 -0.079 0.000 1.902 283 A HA -0.241 4.083 4.320 0.007 0.000 0.217 283 A C 2.561 180.119 177.584 -0.043 0.000 1.181 283 A CA 2.259 54.261 52.037 -0.057 0.000 0.623 283 A CB -0.815 18.142 19.000 -0.072 0.000 0.818 283 A HN 0.508 nan 8.150 nan 0.000 0.443 284 S N -0.473 115.198 115.700 -0.049 0.000 2.423 284 S HA 0.074 4.548 4.470 0.007 0.000 0.231 284 S C 1.829 176.414 174.600 -0.025 0.000 1.014 284 S CA 1.297 59.475 58.200 -0.037 0.000 0.965 284 S CB -0.358 62.817 63.200 -0.042 0.000 0.785 284 S HN 0.806 nan 8.310 nan 0.000 0.495 285 A N 0.330 123.136 122.820 -0.023 0.000 2.218 285 A HA 0.437 4.761 4.320 0.007 0.000 0.209 285 A C 1.124 178.705 177.584 -0.004 0.000 1.168 285 A CA 0.010 52.041 52.037 -0.010 0.000 0.804 285 A CB -0.094 18.902 19.000 -0.006 0.000 0.834 285 A HN 0.466 nan 8.150 nan 0.000 0.482 286 S N 0.067 115.759 115.700 -0.013 0.000 2.722 286 S HA 0.333 4.806 4.470 0.007 0.000 0.292 286 S C -0.411 174.178 174.600 -0.018 0.000 1.135 286 S CA -0.681 57.510 58.200 -0.016 0.000 1.003 286 S CB 0.842 64.028 63.200 -0.024 0.000 1.067 286 S HN 0.447 nan 8.310 nan 0.000 0.546 287 D N 0.588 120.972 120.400 -0.026 0.000 2.443 287 D HA 0.011 4.655 4.640 0.007 0.000 0.239 287 D C 1.042 177.328 176.300 -0.023 0.000 1.136 287 D CA 0.464 54.448 54.000 -0.025 0.000 0.879 287 D CB 0.625 41.403 40.800 -0.037 0.000 1.195 287 D HN 0.469 nan 8.370 nan 0.000 0.443 288 Q N 1.355 121.144 119.800 -0.018 0.000 2.181 288 Q HA -0.147 4.197 4.340 0.007 0.000 0.205 288 Q C 0.370 176.361 176.000 -0.016 0.000 0.980 288 Q CA 1.096 56.890 55.803 -0.015 0.000 0.862 288 Q CB 0.233 28.964 28.738 -0.012 0.000 0.905 288 Q HN 0.492 nan 8.270 nan 0.000 0.429 289 D N -0.035 120.353 120.400 -0.021 0.000 2.358 289 D HA 0.057 4.701 4.640 0.007 0.000 0.224 289 D C -0.348 175.935 176.300 -0.029 0.000 1.123 289 D CA 0.046 54.032 54.000 -0.022 0.000 0.833 289 D CB 0.425 41.212 40.800 -0.022 0.000 0.946 289 D HN -0.009 nan 8.370 nan 0.000 0.505 290 V N 1.668 121.563 119.914 -0.031 0.000 2.637 290 V HA 0.010 4.134 4.120 0.007 0.000 0.296 290 V C 0.283 176.360 176.094 -0.027 0.000 1.046 290 V CA -0.440 61.836 62.300 -0.040 0.000 1.066 290 V CB 1.198 32.995 31.823 -0.044 0.000 0.968 290 V HN 0.011 nan 8.190 nan 0.000 0.483 291 N N 6.773 125.452 118.700 -0.035 0.000 2.415 291 N HA 0.214 4.958 4.740 0.007 0.000 0.250 291 N C -0.643 174.859 175.510 -0.013 0.000 1.127 291 N CA 0.159 53.195 53.050 -0.024 0.000 0.945 291 N CB 0.275 38.741 38.487 -0.034 0.000 1.196 291 N HN 0.787 nan 8.380 nan 0.000 0.499 292 M N 5.997 125.605 119.600 0.014 0.000 2.243 292 M HA 0.443 4.927 4.480 0.007 0.000 0.324 292 M C -1.018 175.335 176.300 0.087 0.000 1.031 292 M CA -0.809 54.520 55.300 0.049 0.000 0.949 292 M CB 0.976 33.613 32.600 0.061 0.000 1.615 292 M HN 0.436 nan 8.290 nan 0.000 0.430 293 I N 1.741 122.359 120.570 0.080 0.000 2.797 293 I HA 0.881 5.055 4.170 0.007 0.000 0.307 293 I C -1.495 174.727 176.117 0.175 0.000 1.033 293 I CA -0.896 60.440 61.300 0.060 0.000 1.071 293 I CB 2.094 40.072 38.000 -0.036 0.000 1.255 293 I HN 0.796 nan 8.210 nan 0.000 0.445 294 F N 1.005 120.949 119.950 -0.010 0.000 2.641 294 F HA 0.956 5.485 4.527 0.005 0.000 0.308 294 F C -0.469 175.330 175.800 -0.000 0.000 1.105 294 F CA -0.610 57.387 58.000 -0.006 0.000 0.964 294 F CB 1.276 40.271 39.000 -0.009 0.000 1.294 294 F HN 0.772 nan 8.300 nan 0.000 0.442 295 G N 0.239 109.102 108.800 0.105 0.000 2.733 295 G HA2 0.698 4.662 3.960 0.007 0.000 0.288 295 G HA3 0.698 4.662 3.960 0.007 0.000 0.288 295 G C -1.826 173.150 174.900 0.127 0.000 1.373 295 G CA -0.788 44.328 45.100 0.028 0.000 0.895 295 G HN 1.191 nan 8.290 nan 0.000 0.479 296 S N -1.976 113.774 115.700 0.083 0.000 2.570 296 S HA 0.798 5.272 4.470 0.007 0.000 0.286 296 S C -0.943 173.688 174.600 0.052 0.000 1.099 296 S CA -0.698 57.552 58.200 0.084 0.000 0.913 296 S CB 1.714 64.973 63.200 0.098 0.000 1.085 296 S HN 1.900 nan 8.310 nan 0.000 0.480 297 V N 1.490 121.431 119.914 0.046 0.000 2.841 297 V HA 0.692 4.816 4.120 0.007 0.000 0.310 297 V C -1.521 174.592 176.094 0.033 0.000 1.090 297 V CA -1.184 61.137 62.300 0.035 0.000 0.930 297 V CB 1.510 33.351 31.823 0.030 0.000 1.014 297 V HN 0.988 nan 8.190 nan 0.000 0.425 298 I N 5.487 126.074 120.570 0.028 0.000 2.304 298 I HA 0.460 4.634 4.170 0.007 0.000 0.291 298 I C -0.150 175.981 176.117 0.023 0.000 1.018 298 I CA -0.183 61.133 61.300 0.026 0.000 1.260 298 I CB 1.204 39.218 38.000 0.025 0.000 1.390 298 I HN 0.629 nan 8.210 nan 0.000 0.475 299 N N 5.964 124.677 118.700 0.022 0.000 2.511 299 N HA 0.166 4.910 4.740 0.007 0.000 0.249 299 N C 0.500 176.021 175.510 0.018 0.000 0.971 299 N CA -0.323 52.739 53.050 0.020 0.000 0.938 299 N CB 1.140 39.639 38.487 0.019 0.000 1.131 299 N HN 0.514 nan 8.380 nan 0.000 0.505 300 E N 1.594 121.804 120.200 0.017 0.000 2.516 300 E HA -0.038 4.316 4.350 0.007 0.000 0.199 300 E C 0.154 176.762 176.600 0.013 0.000 1.069 300 E CA 0.344 56.753 56.400 0.015 0.000 0.876 300 E CB 0.282 29.990 29.700 0.014 0.000 0.843 300 E HN 0.493 nan 8.360 nan 0.000 0.530 301 N N 0.372 119.080 118.700 0.013 0.000 2.405 301 N HA 0.042 4.786 4.740 0.007 0.000 0.175 301 N C 0.511 176.028 175.510 0.012 0.000 1.051 301 N CA 0.341 53.398 53.050 0.012 0.000 0.899 301 N CB 0.310 38.804 38.487 0.011 0.000 1.000 301 N HN 0.117 nan 8.380 nan 0.000 0.451 302 L N 1.037 122.268 121.223 0.013 0.000 2.371 302 L HA 0.167 4.511 4.340 0.007 0.000 0.272 302 L C 1.319 178.197 176.870 0.013 0.000 1.124 302 L CA -0.242 54.606 54.840 0.013 0.000 0.816 302 L CB 0.897 42.966 42.059 0.015 0.000 1.129 302 L HN -0.143 nan 8.230 nan 0.000 0.448 303 K N 1.408 121.816 120.400 0.012 0.000 2.253 303 K HA 0.109 4.433 4.320 0.007 0.000 0.225 303 K C 0.503 177.110 176.600 0.012 0.000 1.037 303 K CA 0.688 56.982 56.287 0.011 0.000 0.928 303 K CB 0.008 32.513 32.500 0.010 0.000 1.057 303 K HN 0.495 nan 8.250 nan 0.000 0.462 304 D N 1.098 121.505 120.400 0.012 0.000 2.398 304 D HA 0.012 4.656 4.640 0.007 0.000 0.210 304 D C -0.231 176.077 176.300 0.014 0.000 1.094 304 D CA 0.106 54.113 54.000 0.013 0.000 0.839 304 D CB 0.557 41.363 40.800 0.011 0.000 0.963 304 D HN 0.307 nan 8.370 nan 0.000 0.506 305 E N 0.242 120.451 120.200 0.014 0.000 2.283 305 E HA 0.451 4.805 4.350 0.007 0.000 0.271 305 E C -0.445 176.165 176.600 0.017 0.000 1.031 305 E CA -0.564 55.845 56.400 0.015 0.000 0.868 305 E CB 1.912 31.620 29.700 0.013 0.000 1.094 305 E HN -0.015 nan 8.360 nan 0.000 0.401 306 I N 2.208 122.788 120.570 0.017 0.000 2.545 306 I HA 0.248 4.422 4.170 0.007 0.000 0.292 306 I C -1.142 174.985 176.117 0.017 0.000 1.040 306 I CA -1.250 60.061 61.300 0.019 0.000 1.068 306 I CB 2.243 40.255 38.000 0.020 0.000 1.251 306 I HN 0.418 nan 8.210 nan 0.000 0.424 307 V N 7.060 126.985 119.914 0.018 0.000 2.417 307 V HA 0.426 4.550 4.120 0.007 0.000 0.291 307 V C -0.288 175.817 176.094 0.019 0.000 1.024 307 V CA -0.692 61.618 62.300 0.017 0.000 0.861 307 V CB 1.864 33.697 31.823 0.017 0.000 0.985 307 V HN 0.351 nan 8.190 nan 0.000 0.436 308 V N 4.003 123.927 119.914 0.016 0.000 2.409 308 V HA 0.497 4.621 4.120 0.007 0.000 0.291 308 V C 0.119 176.224 176.094 0.019 0.000 1.020 308 V CA -0.202 62.108 62.300 0.017 0.000 0.848 308 V CB 2.095 33.923 31.823 0.008 0.000 0.990 308 V HN 0.977 nan 8.190 nan 0.000 0.430 309 T N 4.620 119.189 114.554 0.025 0.000 2.779 309 T HA 0.618 4.972 4.350 0.007 0.000 0.280 309 T C -0.443 174.278 174.700 0.035 0.000 0.987 309 T CA -0.431 61.685 62.100 0.027 0.000 0.966 309 T CB 1.712 70.594 68.868 0.024 0.000 0.933 309 T HN 0.301 nan 8.240 nan 0.000 0.442 310 V N 4.841 124.776 119.914 0.035 0.000 2.495 310 V HA 0.494 4.618 4.120 0.007 0.000 0.298 310 V C -0.572 175.554 176.094 0.053 0.000 1.031 310 V CA -0.918 61.408 62.300 0.043 0.000 0.871 310 V CB 1.633 33.480 31.823 0.040 0.000 0.988 310 V HN 0.739 nan 8.190 nan 0.000 0.432 311 I N 4.166 124.770 120.570 0.057 0.000 2.362 311 I HA 0.692 4.866 4.170 0.007 0.000 0.289 311 I C 0.268 176.425 176.117 0.066 0.000 0.994 311 I CA -0.444 60.896 61.300 0.067 0.000 1.158 311 I CB 1.527 39.564 38.000 0.061 0.000 1.315 311 I HN 0.682 nan 8.210 nan 0.000 0.451 312 A N 5.077 127.964 122.820 0.110 0.000 2.318 312 A HA 0.790 5.114 4.320 0.007 0.000 0.317 312 A C 0.077 177.706 177.584 0.075 0.000 1.159 312 A CA -0.433 51.651 52.037 0.078 0.000 0.799 312 A CB 1.159 20.265 19.000 0.176 0.000 1.194 312 A HN 0.766 nan 8.150 nan 0.000 0.479 313 T N -1.173 113.322 114.554 -0.097 0.000 2.942 313 T HA 0.686 5.040 4.350 0.007 0.000 0.289 313 T C 0.615 175.180 174.700 -0.224 0.000 1.044 313 T CA 0.028 62.086 62.100 -0.071 0.000 1.023 313 T CB 1.406 70.252 68.868 -0.037 0.000 1.123 313 T HN 2.440 nan 8.240 nan 0.000 0.512 314 G N 0.969 109.710 108.800 -0.098 0.000 2.326 314 G HA2 -0.166 3.798 3.960 0.007 0.000 0.286 314 G HA3 -0.166 3.798 3.960 0.007 0.000 0.286 314 G C -0.299 174.497 174.900 -0.173 0.000 1.096 314 G CA -0.290 44.745 45.100 -0.109 0.000 1.003 314 G HN 0.672 nan 8.290 nan 0.000 0.503 315 F N 0.000 119.945 119.950 -0.009 0.000 2.286 315 F HA 0.000 4.531 4.527 0.006 0.000 0.279 315 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 315 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574