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 1p72_1_B DATA FIRST_RESID 20 DATA SEQUENCE SHMVTIVRIY LDGVYGIGKS TTGRVMASAA SXXXPTLYFP EPMAYWRTLF DATA SEQUENCE ETDVISGIYD TQNRKQQGNL AVDDAALITA HYQSRFTTPY LILHDHTCTL DATA SEQUENCE FGGNSLQRGT QPDLTLVFDR HPVASTVCFP AARYLLGDMS MCALMAMVAT DATA SEQUENCE LPREPQGGNI VVTTLNVEEH IRRLRTRARI GEQIDITLIA TLRNVYFMLV DATA SEQUENCE NTCHFLRSGR VWRDGWGELP TSCGAYKHRA TQMDAFQERV SPELGDTLFA DATA SEQUENCE LFKTQELLDD RGVILEVHAW ALDALMLKLR NLNVFSADLS GTPRQCAAVV DATA SEQUENCE ESLLPLMSST LSDFDSASAL ERAARTFNAE MGV 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.606 174.600 0.011 0.000 1.055 20 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 20 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 21 H N 1.070 120.151 119.070 0.018 0.000 2.683 21 H HA 0.893 5.449 4.556 0.000 0.000 0.276 21 H C 0.337 175.703 175.328 0.062 0.000 1.564 21 H CA 0.134 56.203 56.048 0.035 0.000 1.590 21 H CB 0.096 29.876 29.762 0.030 0.000 1.692 21 H HN 0.412 nan 8.280 nan 0.000 0.871 22 M N 0.378 120.017 119.600 0.064 0.000 2.654 22 M HA 0.476 4.956 4.480 0.000 0.000 0.310 22 M C -0.759 175.592 176.300 0.086 0.000 1.211 22 M CA -0.899 54.446 55.300 0.075 0.000 0.947 22 M CB 1.817 34.451 32.600 0.057 0.000 1.647 22 M HN 0.448 nan 8.290 nan 0.000 0.481 23 V N 1.186 121.153 119.914 0.088 0.000 2.394 23 V HA 0.302 4.422 4.120 0.000 0.000 0.282 23 V C 0.179 176.311 176.094 0.063 0.000 1.031 23 V CA -0.618 61.729 62.300 0.078 0.000 0.881 23 V CB 1.398 33.263 31.823 0.071 0.000 0.982 23 V HN 0.850 nan 8.190 nan 0.000 0.451 24 T N 6.992 121.579 114.554 0.054 0.000 2.814 24 T HA 0.529 4.879 4.350 0.000 0.000 0.297 24 T C -0.117 174.609 174.700 0.045 0.000 0.956 24 T CA 0.306 62.434 62.100 0.047 0.000 1.123 24 T CB 0.017 68.908 68.868 0.039 0.000 0.902 24 T HN 0.385 nan 8.240 nan 0.000 0.528 25 I N 3.149 123.748 120.570 0.049 0.000 2.465 25 I HA 0.443 4.613 4.170 0.000 0.000 0.291 25 I C -0.540 175.589 176.117 0.019 0.000 1.014 25 I CA -1.122 60.206 61.300 0.046 0.000 1.093 25 I CB 2.141 40.193 38.000 0.088 0.000 1.267 25 I HN 0.248 nan 8.210 nan 0.000 0.431 26 V N 6.451 126.365 119.914 0.001 0.000 2.417 26 V HA 0.465 4.585 4.120 0.000 0.000 0.291 26 V C -0.095 175.969 176.094 -0.050 0.000 1.024 26 V CA -0.651 61.635 62.300 -0.023 0.000 0.861 26 V CB 1.773 33.582 31.823 -0.022 0.000 0.985 26 V HN 0.771 nan 8.190 nan 0.000 0.436 27 R N 5.000 125.438 120.500 -0.104 0.000 2.514 27 R HA 0.838 5.178 4.340 0.000 0.000 0.301 27 R C -1.527 174.704 176.300 -0.116 0.000 0.962 27 R CA -0.694 55.316 56.100 -0.150 0.000 0.882 27 R CB 1.701 31.775 30.300 -0.377 0.000 1.143 27 R HN 0.539 nan 8.270 nan 0.000 0.452 28 I N 3.014 123.534 120.570 -0.083 0.000 2.436 28 I HA 0.277 4.447 4.170 0.000 0.000 0.289 28 I C -1.062 175.056 176.117 0.001 0.000 1.010 28 I CA -1.051 60.253 61.300 0.006 0.000 1.098 28 I CB 1.734 39.757 38.000 0.039 0.000 1.266 28 I HN 0.564 nan 8.210 nan 0.000 0.434 29 Y N 6.181 126.630 120.300 0.249 0.000 2.404 29 Y HA 0.405 4.956 4.550 0.000 0.000 0.344 29 Y C 0.053 176.090 175.900 0.228 0.000 0.970 29 Y CA -0.541 57.732 58.100 0.289 0.000 1.180 29 Y CB 0.707 39.333 38.460 0.277 0.000 1.138 29 Y HN 0.348 nan 8.280 nan 0.000 0.510 30 L N 4.928 126.356 121.223 0.342 0.000 2.315 30 L HA 0.219 4.559 4.340 0.000 0.000 0.283 30 L C -0.362 176.657 176.870 0.249 0.000 1.089 30 L CA 0.376 55.367 54.840 0.252 0.000 0.833 30 L CB 0.367 42.565 42.059 0.231 0.000 1.170 30 L HN 0.706 nan 8.230 nan 0.000 0.442 31 D N 1.902 122.407 120.400 0.176 0.000 2.559 31 D HA 0.822 5.463 4.640 0.000 0.000 0.250 31 D C -0.407 175.824 176.300 -0.115 0.000 1.135 31 D CA 0.074 54.155 54.000 0.136 0.000 0.955 31 D CB 2.799 43.757 40.800 0.262 0.000 1.442 31 D HN 0.615 nan 8.370 nan 0.000 0.471 32 G N -0.507 108.017 108.800 -0.461 0.000 2.356 32 G HA2 0.197 4.157 3.960 0.000 0.000 0.300 32 G HA3 0.197 4.157 3.960 0.000 0.000 0.300 32 G C -1.139 173.241 174.900 -0.867 0.000 1.331 32 G CA -0.496 43.977 45.100 -1.044 0.000 0.905 32 G HN 0.379 nan 8.290 nan 0.000 0.587 33 V N 0.912 120.381 119.914 -0.741 0.000 2.763 33 V HA 0.353 4.473 4.120 0.000 0.000 0.306 33 V C 0.874 176.933 176.094 -0.059 0.000 1.059 33 V CA 0.200 62.329 62.300 -0.285 0.000 1.138 33 V CB 0.064 31.759 31.823 -0.214 0.000 0.940 33 V HN 0.980 nan 8.190 nan 0.000 0.489 34 Y N 1.608 121.998 120.300 0.150 0.000 2.457 34 Y HA 0.506 5.056 4.550 0.000 0.000 0.341 34 Y C 1.253 177.280 175.900 0.212 0.000 1.240 34 Y CA -0.249 57.958 58.100 0.180 0.000 1.437 34 Y CB 0.082 38.676 38.460 0.224 0.000 1.328 34 Y HN 0.949 nan 8.280 nan 0.000 0.588 35 G N 2.286 111.244 108.800 0.263 0.000 2.176 35 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 35 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 35 G C 0.625 175.578 174.900 0.088 0.000 0.979 35 G CA 0.357 45.583 45.100 0.209 0.000 0.641 35 G HN 0.757 nan 8.290 nan 0.000 0.530 36 I N 0.396 120.890 120.570 -0.126 0.000 2.500 36 I HA 0.255 4.425 4.170 0.000 0.000 0.252 36 I C 2.184 178.246 176.117 -0.092 0.000 1.142 36 I CA 1.653 62.792 61.300 -0.267 0.000 1.451 36 I CB -0.118 37.638 38.000 -0.407 0.000 1.093 36 I HN 0.955 nan 8.210 nan 0.000 0.430 37 G N 1.290 110.077 108.800 -0.022 0.000 2.155 37 G HA2 -0.196 3.764 3.960 0.000 0.000 0.130 37 G HA3 -0.196 3.764 3.960 0.000 0.000 0.130 37 G C 1.009 175.919 174.900 0.016 0.000 1.027 37 G CA 0.271 45.374 45.100 0.005 0.000 0.705 37 G HN 0.308 nan 8.290 nan 0.000 0.496 38 K N 0.841 121.262 120.400 0.035 0.000 2.026 38 K HA -0.046 4.274 4.320 0.000 0.000 0.208 38 K C 2.322 178.981 176.600 0.099 0.000 1.048 38 K CA 2.109 58.437 56.287 0.068 0.000 0.929 38 K CB -0.397 32.158 32.500 0.091 0.000 0.713 38 K HN 0.239 nan 8.250 nan 0.000 0.439 39 S N 0.511 116.291 115.700 0.134 0.000 2.368 39 S HA -0.107 4.363 4.470 0.000 0.000 0.225 39 S C 1.942 176.524 174.600 -0.029 0.000 1.030 39 S CA 1.797 60.088 58.200 0.152 0.000 0.999 39 S CB -0.467 62.861 63.200 0.212 0.000 0.844 39 S HN 0.486 nan 8.310 nan 0.000 0.459 40 T N 2.151 116.699 114.554 -0.011 0.000 2.684 40 T HA -0.126 4.224 4.350 0.000 0.000 0.267 40 T C 2.063 176.705 174.700 -0.097 0.000 1.036 40 T CA 1.884 63.953 62.100 -0.053 0.000 1.148 40 T CB -0.822 68.037 68.868 -0.015 0.000 0.863 40 T HN 0.448 nan 8.240 nan 0.000 0.436 41 T N 1.137 115.653 114.554 -0.064 0.000 2.708 41 T HA -0.057 4.293 4.350 0.000 0.000 0.266 41 T C 2.265 176.892 174.700 -0.122 0.000 1.037 41 T CA 1.356 63.417 62.100 -0.066 0.000 1.146 41 T CB -0.971 67.884 68.868 -0.023 0.000 0.865 41 T HN 0.523 nan 8.240 nan 0.000 0.435 42 G N 1.545 110.247 108.800 -0.162 0.000 2.440 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 42 G C 1.727 176.235 174.900 -0.653 0.000 1.154 42 G CA 0.541 45.459 45.100 -0.304 0.000 0.767 42 G HN 0.434 nan 8.290 nan 0.000 0.552 43 R N -0.252 119.793 120.500 -0.759 0.000 2.081 43 R HA -0.012 4.328 4.340 0.000 0.000 0.235 43 R C 2.682 178.820 176.300 -0.270 0.000 1.131 43 R CA 1.150 56.908 56.100 -0.570 0.000 0.960 43 R CB -0.660 29.419 30.300 -0.369 0.000 0.856 43 R HN 0.300 nan 8.270 nan 0.000 0.436 44 V N 1.645 121.443 119.914 -0.194 0.000 2.255 44 V HA -0.305 3.815 4.120 0.000 0.000 0.247 44 V C 2.406 178.442 176.094 -0.096 0.000 1.051 44 V CA 1.943 64.174 62.300 -0.114 0.000 1.018 44 V CB -0.440 31.334 31.823 -0.082 0.000 0.641 44 V HN 0.326 nan 8.190 nan 0.000 0.445 45 M N -0.003 119.537 119.600 -0.101 0.000 2.106 45 M HA -0.215 4.266 4.480 0.000 0.000 0.259 45 M C 2.160 178.424 176.300 -0.060 0.000 1.068 45 M CA 2.291 57.551 55.300 -0.067 0.000 1.100 45 M CB -0.553 32.016 32.600 -0.051 0.000 1.351 45 M HN 0.411 nan 8.290 nan 0.000 0.404 46 A N -0.027 122.743 122.820 -0.083 0.000 2.169 46 A HA 0.034 4.355 4.320 0.000 0.000 0.212 46 A C 1.166 178.719 177.584 -0.052 0.000 1.153 46 A CA 0.488 52.494 52.037 -0.052 0.000 0.756 46 A CB -0.529 18.455 19.000 -0.027 0.000 0.813 46 A HN 0.510 nan 8.150 nan 0.000 0.471 47 S N -0.377 115.285 115.700 -0.064 0.000 2.528 47 S HA 0.489 4.960 4.470 0.000 0.000 0.277 47 S C 1.073 175.651 174.600 -0.036 0.000 1.297 47 S CA -0.056 58.114 58.200 -0.051 0.000 1.052 47 S CB 1.431 64.598 63.200 -0.056 0.000 0.917 47 S HN 0.840 nan 8.310 nan 0.000 0.492 48 A N 3.357 126.159 122.820 -0.029 0.000 2.194 48 A HA 0.080 4.400 4.320 0.000 0.000 0.220 48 A C 2.242 179.814 177.584 -0.020 0.000 1.162 48 A CA 1.468 53.492 52.037 -0.022 0.000 0.674 48 A CB -1.341 17.647 19.000 -0.019 0.000 0.789 48 A HN 1.466 nan 8.150 nan 0.000 0.470 49 A N -1.591 121.216 122.820 -0.023 0.000 2.186 49 A HA 0.223 4.543 4.320 0.000 0.000 0.219 49 A C 1.306 178.878 177.584 -0.019 0.000 1.159 49 A CA 1.485 53.510 52.037 -0.020 0.000 0.680 49 A CB -0.237 18.750 19.000 -0.023 0.000 0.787 49 A HN 0.465 nan 8.150 nan 0.000 0.467 55 T N 2.785 117.327 114.554 -0.021 0.000 2.841 55 T HA 0.628 4.978 4.350 0.000 0.000 0.285 55 T C -0.337 174.341 174.700 -0.036 0.000 0.991 55 T CA -0.561 61.526 62.100 -0.022 0.000 0.966 55 T CB 1.051 69.909 68.868 -0.018 0.000 0.962 55 T HN 0.181 nan 8.240 nan 0.000 0.438 56 L N 3.060 124.252 121.223 -0.052 0.000 2.325 56 L HA 0.610 4.950 4.340 0.000 0.000 0.278 56 L C -1.052 175.756 176.870 -0.103 0.000 1.023 56 L CA -1.167 53.596 54.840 -0.128 0.000 0.811 56 L CB 1.250 43.187 42.059 -0.202 0.000 1.249 56 L HN 0.634 nan 8.230 nan 0.000 0.431 57 Y N 2.464 122.582 120.300 -0.303 0.000 2.350 57 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 57 Y C -1.316 174.401 175.900 -0.306 0.000 0.961 57 Y CA -1.107 56.869 58.100 -0.207 0.000 1.100 57 Y CB 1.195 39.595 38.460 -0.101 0.000 1.179 57 Y HN 0.265 nan 8.280 nan 0.000 0.454 58 F N 8.525 128.025 119.950 -0.750 0.000 2.332 58 F HA 0.464 4.991 4.527 0.000 0.000 0.368 58 F C -2.049 173.335 175.800 -0.694 0.000 1.110 58 F CA -2.437 55.253 58.000 -0.517 0.000 1.087 58 F CB 0.831 39.610 39.000 -0.368 0.000 1.235 58 F HN 0.391 nan 8.300 nan 0.000 0.470 59 P HA 0.043 nan 4.420 nan 0.000 0.275 59 P C -0.336 176.977 177.300 0.021 0.000 1.266 59 P CA -0.381 62.543 63.100 -0.294 0.000 0.793 59 P CB 0.800 32.455 31.700 -0.074 0.000 1.074 60 E N 1.156 121.398 120.200 0.070 0.000 2.442 60 E HA 0.009 4.359 4.350 0.000 0.000 0.262 60 E C -1.558 174.826 176.600 -0.359 0.000 1.004 60 E CA -1.192 55.195 56.400 -0.022 0.000 0.928 60 E CB -0.018 29.756 29.700 0.123 0.000 0.937 60 E HN 0.333 nan 8.360 nan 0.000 0.446 61 P HA -0.014 nan 4.420 nan 0.000 0.225 61 P C 0.335 177.102 177.300 -0.888 0.000 1.768 61 P CA 0.099 62.673 63.100 -0.876 0.000 0.943 61 P CB 0.137 31.287 31.700 -0.915 0.000 1.936 62 M N 2.210 121.513 119.600 -0.495 0.000 2.073 62 M HA -0.178 4.303 4.480 0.000 0.000 0.258 62 M C 2.101 178.368 176.300 -0.056 0.000 1.070 62 M CA 2.209 57.424 55.300 -0.142 0.000 1.103 62 M CB -1.214 31.384 32.600 -0.003 0.000 1.321 62 M HN 0.201 nan 8.290 nan 0.000 0.405 63 A N -1.805 120.939 122.820 -0.127 0.000 1.972 63 A HA -0.224 4.096 4.320 0.000 0.000 0.219 63 A C 2.166 179.727 177.584 -0.037 0.000 1.169 63 A CA 1.607 53.594 52.037 -0.082 0.000 0.635 63 A CB -1.287 17.633 19.000 -0.134 0.000 0.810 63 A HN 0.659 nan 8.150 nan 0.000 0.446 64 Y N -1.111 119.088 120.300 -0.168 0.000 2.181 64 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 64 Y C 2.184 178.179 175.900 0.158 0.000 1.146 64 Y CA 1.859 59.940 58.100 -0.032 0.000 1.164 64 Y CB -0.117 38.261 38.460 -0.138 0.000 0.982 64 Y HN 0.479 nan 8.280 nan 0.000 0.515 65 W N -0.428 120.976 121.300 0.173 0.000 2.418 65 W HA -0.041 4.619 4.660 0.000 0.000 0.292 65 W C 2.642 179.141 176.519 -0.034 0.000 1.213 65 W CA 2.036 59.386 57.345 0.008 0.000 1.283 65 W CB -1.067 28.346 29.460 -0.079 0.000 1.119 65 W HN 0.098 nan 8.180 nan 0.000 0.542 66 R N -0.434 120.195 120.500 0.215 0.000 2.194 66 R HA 0.101 4.441 4.340 0.000 0.000 0.194 66 R C 1.887 178.221 176.300 0.056 0.000 0.985 66 R CA 1.766 57.933 56.100 0.113 0.000 1.104 66 R CB -1.066 29.300 30.300 0.110 0.000 1.092 66 R HN 0.235 nan 8.270 nan 0.000 0.555 67 T N -2.407 112.157 114.554 0.017 0.000 2.964 67 T HA 0.260 4.610 4.350 0.000 0.000 0.249 67 T C 1.977 176.612 174.700 -0.109 0.000 1.000 67 T CA 0.450 62.529 62.100 -0.035 0.000 0.992 67 T CB 0.079 68.917 68.868 -0.049 0.000 1.087 67 T HN 0.135 nan 8.240 nan 0.000 0.489 68 L N -0.386 120.725 121.223 -0.187 0.000 2.201 68 L HA 0.277 4.617 4.340 0.000 0.000 0.212 68 L C 0.283 176.746 176.870 -0.679 0.000 1.105 68 L CA 0.943 55.507 54.840 -0.460 0.000 0.775 68 L CB -0.254 41.414 42.059 -0.651 0.000 0.913 68 L HN 0.220 nan 8.230 nan 0.000 0.440 69 F N -1.454 118.404 119.950 -0.153 0.000 2.639 69 F HA 0.341 4.869 4.527 0.000 0.000 0.339 69 F C 1.519 177.289 175.800 -0.050 0.000 1.071 69 F CA -0.295 57.642 58.000 -0.104 0.000 0.994 69 F CB 0.660 39.594 39.000 -0.110 0.000 1.341 69 F HN -0.290 nan 8.300 nan 0.000 0.498 70 E N -0.675 119.635 120.200 0.183 0.000 2.204 70 E HA 0.033 4.383 4.350 0.000 0.000 0.194 70 E C 0.549 177.208 176.600 0.098 0.000 0.989 70 E CA 1.360 57.819 56.400 0.099 0.000 0.824 70 E CB -0.753 28.999 29.700 0.086 0.000 0.756 70 E HN 0.471 nan 8.360 nan 0.000 0.477 71 T N 1.057 115.690 114.554 0.132 0.000 2.829 71 T HA 0.395 4.745 4.350 0.000 0.000 0.282 71 T C -0.842 173.917 174.700 0.098 0.000 0.990 71 T CA -0.470 61.703 62.100 0.122 0.000 1.028 71 T CB 1.482 70.457 68.868 0.179 0.000 0.951 71 T HN 0.295 nan 8.240 nan 0.000 0.460 72 D N 2.443 122.868 120.400 0.042 0.000 2.317 72 D HA 0.152 4.793 4.640 0.000 0.000 0.234 72 D C 1.381 177.608 176.300 -0.122 0.000 1.112 72 D CA -0.747 53.250 54.000 -0.005 0.000 0.840 72 D CB 1.467 42.264 40.800 -0.004 0.000 1.078 72 D HN 0.317 nan 8.370 nan 0.000 0.486 73 V N 3.017 122.811 119.914 -0.199 0.000 2.667 73 V HA -0.076 4.044 4.120 0.000 0.000 0.252 73 V C 2.118 177.923 176.094 -0.483 0.000 1.065 73 V CA 0.829 62.864 62.300 -0.442 0.000 1.083 73 V CB -0.653 30.782 31.823 -0.647 0.000 0.692 73 V HN 0.558 nan 8.190 nan 0.000 0.468 74 I N 2.418 122.812 120.570 -0.293 0.000 2.202 74 I HA -0.174 3.996 4.170 0.000 0.000 0.242 74 I C 2.912 178.998 176.117 -0.052 0.000 1.091 74 I CA 1.956 63.227 61.300 -0.049 0.000 1.368 74 I CB -0.433 37.577 38.000 0.017 0.000 1.058 74 I HN 0.514 nan 8.210 nan 0.000 0.410 75 S N 0.660 116.315 115.700 -0.075 0.000 2.406 75 S HA -0.047 4.423 4.470 0.000 0.000 0.228 75 S C 2.173 176.676 174.600 -0.160 0.000 1.020 75 S CA 0.790 58.962 58.200 -0.046 0.000 0.965 75 S CB -1.191 61.990 63.200 -0.032 0.000 0.798 75 S HN 0.475 nan 8.310 nan 0.000 0.488 76 G N 1.981 110.552 108.800 -0.381 0.000 2.446 76 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 76 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 76 G C 1.368 175.832 174.900 -0.728 0.000 1.168 76 G CA 0.860 45.501 45.100 -0.765 0.000 0.771 76 G HN 0.517 nan 8.290 nan 0.000 0.551 77 I N -1.104 119.120 120.570 -0.576 0.000 2.315 77 I HA -0.089 4.081 4.170 0.000 0.000 0.248 77 I C 2.376 178.532 176.117 0.064 0.000 1.117 77 I CA 1.067 62.292 61.300 -0.125 0.000 1.404 77 I CB -0.044 38.012 38.000 0.093 0.000 1.071 77 I HN 0.395 nan 8.210 nan 0.000 0.419 78 Y N 0.693 120.940 120.300 -0.089 0.000 2.163 78 Y HA -0.318 4.232 4.550 0.000 0.000 0.288 78 Y C 2.430 178.313 175.900 -0.028 0.000 1.136 78 Y CA 1.450 59.526 58.100 -0.040 0.000 1.147 78 Y CB -0.137 38.300 38.460 -0.038 0.000 0.987 78 Y HN 0.221 nan 8.280 nan 0.000 0.509 79 D N -0.240 120.093 120.400 -0.112 0.000 2.149 79 D HA -0.199 4.441 4.640 0.000 0.000 0.194 79 D C 1.842 178.109 176.300 -0.057 0.000 1.001 79 D CA 2.009 55.909 54.000 -0.166 0.000 0.849 79 D CB -0.067 40.663 40.800 -0.118 0.000 0.939 79 D HN 0.383 nan 8.370 nan 0.000 0.449 80 T N 0.888 115.458 114.554 0.026 0.000 2.746 80 T HA -0.162 4.188 4.350 0.000 0.000 0.267 80 T C 1.813 176.559 174.700 0.077 0.000 1.039 80 T CA 1.169 63.325 62.100 0.094 0.000 1.142 80 T CB -0.080 68.901 68.868 0.189 0.000 0.866 80 T HN 0.227 nan 8.240 nan 0.000 0.444 81 Q N 1.117 120.975 119.800 0.096 0.000 2.230 81 Q HA 0.045 4.386 4.340 0.000 0.000 0.202 81 Q C 2.073 178.109 176.000 0.060 0.000 0.963 81 Q CA 0.858 56.722 55.803 0.103 0.000 0.866 81 Q CB -0.649 28.189 28.738 0.166 0.000 0.931 81 Q HN 0.433 nan 8.270 nan 0.000 0.452 82 N N 1.074 119.766 118.700 -0.014 0.000 2.080 82 N HA -0.135 4.605 4.740 0.000 0.000 0.189 82 N C 2.017 177.503 175.510 -0.041 0.000 1.036 82 N CA 2.288 55.287 53.050 -0.085 0.000 0.846 82 N CB -0.435 37.891 38.487 -0.268 0.000 1.015 82 N HN 0.434 nan 8.380 nan 0.000 0.423 83 R N 1.425 121.907 120.500 -0.030 0.000 2.280 83 R HA 0.053 4.393 4.340 0.000 0.000 0.207 83 R C 1.957 178.264 176.300 0.012 0.000 1.043 83 R CA 1.571 57.666 56.100 -0.008 0.000 1.006 83 R CB -0.905 29.395 30.300 0.001 0.000 0.885 83 R HN 0.380 nan 8.270 nan 0.000 0.467 84 K N -0.403 120.011 120.400 0.023 0.000 2.031 84 K HA -0.145 4.175 4.320 0.000 0.000 0.205 84 K C 2.850 179.464 176.600 0.024 0.000 1.049 84 K CA 1.586 57.891 56.287 0.030 0.000 0.939 84 K CB -0.193 32.333 32.500 0.044 0.000 0.717 84 K HN 0.450 nan 8.250 nan 0.000 0.438 85 Q N 0.062 119.877 119.800 0.024 0.000 2.050 85 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 85 Q C 2.131 178.137 176.000 0.012 0.000 0.980 85 Q CA 2.367 58.182 55.803 0.021 0.000 0.840 85 Q CB -1.639 27.114 28.738 0.026 0.000 0.898 85 Q HN 0.711 nan 8.270 nan 0.000 0.424 86 Q N -0.514 119.288 119.800 0.004 0.000 2.515 86 Q HA 0.389 4.729 4.340 0.000 0.000 0.212 86 Q C 2.102 178.104 176.000 0.003 0.000 0.970 86 Q CA 1.254 57.057 55.803 -0.000 0.000 0.941 86 Q CB -0.971 27.761 28.738 -0.010 0.000 0.998 86 Q HN 2.027 nan 8.270 nan 0.000 0.518 87 G N 0.051 108.856 108.800 0.008 0.000 2.189 87 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 87 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 87 G C 1.027 175.932 174.900 0.009 0.000 0.975 87 G CA 0.560 45.666 45.100 0.009 0.000 0.644 87 G HN 0.627 nan 8.290 nan 0.000 0.537 88 N N -0.412 118.292 118.700 0.007 0.000 2.396 88 N HA 0.134 4.874 4.740 0.000 0.000 0.180 88 N C 1.282 176.799 175.510 0.013 0.000 1.028 88 N CA 1.458 54.512 53.050 0.008 0.000 0.893 88 N CB 0.018 38.508 38.487 0.004 0.000 0.967 88 N HN 0.925 nan 8.380 nan 0.000 0.440 89 L N 0.404 121.637 121.223 0.017 0.000 2.305 89 L HA 0.781 5.121 4.340 0.000 0.000 0.284 89 L C 1.172 178.056 176.870 0.022 0.000 1.013 89 L CA -0.627 54.227 54.840 0.023 0.000 0.819 89 L CB 0.617 42.696 42.059 0.034 0.000 1.227 89 L HN 0.079 nan 8.230 nan 0.000 0.417 90 A N 2.913 125.745 122.820 0.020 0.000 2.253 90 A HA 0.583 4.904 4.320 0.000 0.000 0.203 90 A C 1.607 179.203 177.584 0.020 0.000 1.272 90 A CA 1.690 53.737 52.037 0.017 0.000 0.847 90 A CB -2.114 16.894 19.000 0.014 0.000 0.772 90 A HN 2.960 nan 8.150 nan 0.000 0.494 91 V N -2.049 117.880 119.914 0.025 0.000 0.691 91 V HA -0.190 3.930 4.120 0.000 0.000 0.092 91 V C 2.061 178.172 176.094 0.028 0.000 0.773 91 V CA 3.853 66.169 62.300 0.028 0.000 3.098 91 V CB -1.867 29.970 31.823 0.023 0.000 0.184 91 V HN 2.006 nan 8.190 nan 0.000 0.073 92 D N -2.451 117.965 120.400 0.026 0.000 4.058 92 D HA -0.494 4.146 4.640 0.000 0.000 0.383 92 D C 1.464 177.780 176.300 0.026 0.000 1.056 92 D CA 3.241 57.255 54.000 0.024 0.000 1.552 92 D CB -1.576 39.235 40.800 0.018 0.000 0.788 92 D HN 1.825 nan 8.370 nan 0.000 0.636 93 D N 0.267 120.681 120.400 0.024 0.000 2.117 93 D HA 0.218 4.858 4.640 0.000 0.000 0.197 93 D C 2.631 178.954 176.300 0.038 0.000 0.987 93 D CA 2.314 56.328 54.000 0.023 0.000 0.829 93 D CB -0.853 39.958 40.800 0.019 0.000 0.961 93 D HN 1.000 nan 8.370 nan 0.000 0.460 94 A N 1.054 123.903 122.820 0.048 0.000 1.883 94 A HA -0.129 4.191 4.320 0.000 0.000 0.217 94 A C 2.332 179.964 177.584 0.079 0.000 1.186 94 A CA 2.518 54.596 52.037 0.069 0.000 0.624 94 A CB -0.898 18.141 19.000 0.065 0.000 0.822 94 A HN 0.244 nan 8.150 nan 0.000 0.444 95 A N -0.388 122.470 122.820 0.063 0.000 1.940 95 A HA -0.070 4.251 4.320 0.000 0.000 0.219 95 A C 2.183 179.809 177.584 0.070 0.000 1.176 95 A CA 1.621 53.699 52.037 0.067 0.000 0.631 95 A CB -0.603 18.430 19.000 0.055 0.000 0.814 95 A HN 0.499 nan 8.150 nan 0.000 0.446 96 L N -0.918 120.338 121.223 0.054 0.000 2.072 96 L HA -0.117 4.223 4.340 0.000 0.000 0.205 96 L C 2.448 179.349 176.870 0.051 0.000 1.079 96 L CA 1.143 56.009 54.840 0.043 0.000 0.752 96 L CB -0.499 41.570 42.059 0.017 0.000 0.906 96 L HN 0.340 nan 8.230 nan 0.000 0.436 97 I N -0.632 119.970 120.570 0.052 0.000 2.252 97 I HA -0.232 3.938 4.170 0.000 0.000 0.245 97 I C 2.529 178.720 176.117 0.124 0.000 1.102 97 I CA 1.243 62.568 61.300 0.042 0.000 1.385 97 I CB -0.542 37.495 38.000 0.062 0.000 1.064 97 I HN 0.210 nan 8.210 nan 0.000 0.414 98 T N 0.964 115.628 114.554 0.182 0.000 2.665 98 T HA -0.259 4.091 4.350 0.000 0.000 0.268 98 T C 2.082 176.896 174.700 0.190 0.000 1.035 98 T CA 1.748 63.983 62.100 0.225 0.000 1.151 98 T CB -0.408 68.555 68.868 0.159 0.000 0.862 98 T HN 0.502 nan 8.240 nan 0.000 0.438 99 A N 0.995 123.895 122.820 0.134 0.000 1.908 99 A HA -0.208 4.112 4.320 0.000 0.000 0.218 99 A C 2.151 179.805 177.584 0.116 0.000 1.181 99 A CA 1.914 54.020 52.037 0.116 0.000 0.627 99 A CB -0.956 18.099 19.000 0.092 0.000 0.818 99 A HN 0.736 nan 8.150 nan 0.000 0.445 100 H N -2.255 116.809 119.070 -0.010 0.000 2.357 100 H HA -0.149 4.407 4.556 0.000 0.000 0.301 100 H C 1.931 177.223 175.328 -0.060 0.000 1.082 100 H CA 1.935 57.933 56.048 -0.083 0.000 1.342 100 H CB -0.136 29.504 29.762 -0.202 0.000 1.389 100 H HN 0.654 nan 8.280 nan 0.000 0.511 101 Y N 0.570 120.827 120.300 -0.072 0.000 2.181 101 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 101 Y C 3.035 178.960 175.900 0.043 0.000 1.146 101 Y CA 1.172 59.214 58.100 -0.098 0.000 1.164 101 Y CB 0.044 38.524 38.460 0.033 0.000 0.982 101 Y HN 0.270 nan 8.280 nan 0.000 0.515 102 Q N 0.293 120.269 119.800 0.294 0.000 2.124 102 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 102 Q C 2.217 178.332 176.000 0.191 0.000 0.977 102 Q CA 2.016 57.987 55.803 0.279 0.000 0.850 102 Q CB -0.406 28.422 28.738 0.151 0.000 0.901 102 Q HN 0.284 nan 8.270 nan 0.000 0.429 103 S N 0.015 115.760 115.700 0.075 0.000 2.370 103 S HA -0.138 4.332 4.470 0.000 0.000 0.226 103 S C 1.809 176.427 174.600 0.031 0.000 1.033 103 S CA 1.288 59.513 58.200 0.041 0.000 1.011 103 S CB -0.215 62.993 63.200 0.015 0.000 0.852 103 S HN 0.405 nan 8.310 nan 0.000 0.457 104 R N -0.226 120.227 120.500 -0.078 0.000 2.152 104 R HA 0.001 4.341 4.340 0.000 0.000 0.232 104 R C 1.847 178.186 176.300 0.066 0.000 1.117 104 R CA 1.052 57.113 56.100 -0.064 0.000 0.981 104 R CB -0.405 29.777 30.300 -0.196 0.000 0.870 104 R HN 0.382 nan 8.270 nan 0.000 0.451 105 F N 0.453 120.404 119.950 0.001 0.000 2.161 105 F HA -0.248 4.279 4.527 0.000 0.000 0.300 105 F C 2.851 178.894 175.800 0.406 0.000 1.089 105 F CA 1.872 59.882 58.000 0.017 0.000 1.282 105 F CB -0.526 38.294 39.000 -0.300 0.000 1.010 105 F HN 0.148 nan 8.300 nan 0.000 0.485 106 T N -3.827 110.961 114.554 0.389 0.000 2.904 106 T HA -0.130 4.220 4.350 0.000 0.000 0.267 106 T C 1.895 176.751 174.700 0.260 0.000 1.059 106 T CA 1.514 63.811 62.100 0.328 0.000 1.137 106 T CB -0.945 68.022 68.868 0.165 0.000 0.879 106 T HN 0.176 nan 8.240 nan 0.000 0.467 107 T N 3.416 118.066 114.554 0.161 0.000 2.592 107 T HA -0.095 4.255 4.350 0.000 0.000 0.267 107 T C -0.307 174.297 174.700 -0.159 0.000 1.060 107 T CA 1.977 64.086 62.100 0.015 0.000 1.167 107 T CB -1.537 67.355 68.868 0.039 0.000 0.863 107 T HN 0.483 nan 8.240 nan 0.000 0.431 108 P HA -0.069 nan 4.420 nan 0.000 0.221 108 P C 0.825 177.959 177.300 -0.277 0.000 1.150 108 P CA 1.189 63.955 63.100 -0.555 0.000 0.800 108 P CB -0.198 31.029 31.700 -0.789 0.000 0.787 109 Y N 0.129 120.414 120.300 -0.025 0.000 2.200 109 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 109 Y C 2.695 178.561 175.900 -0.056 0.000 1.137 109 Y CA 1.041 59.131 58.100 -0.016 0.000 1.163 109 Y CB -1.249 37.230 38.460 0.030 0.000 0.988 109 Y HN -0.204 nan 8.280 nan 0.000 0.518 110 L N -0.772 120.505 121.223 0.090 0.000 2.046 110 L HA -0.239 4.101 4.340 0.000 0.000 0.208 110 L C 2.161 179.050 176.870 0.031 0.000 1.077 110 L CA 1.405 56.267 54.840 0.037 0.000 0.747 110 L CB -0.640 41.435 42.059 0.027 0.000 0.896 110 L HN 0.242 nan 8.230 nan 0.000 0.432 111 I N -0.576 119.987 120.570 -0.013 0.000 2.179 111 I HA -0.307 3.863 4.170 0.000 0.000 0.242 111 I C 2.467 178.574 176.117 -0.016 0.000 1.088 111 I CA 1.003 62.297 61.300 -0.010 0.000 1.357 111 I CB -0.194 37.784 38.000 -0.037 0.000 1.051 111 I HN 0.199 nan 8.210 nan 0.000 0.409 112 L N 0.154 121.322 121.223 -0.091 0.000 2.017 112 L HA -0.268 4.072 4.340 0.000 0.000 0.208 112 L C 2.638 179.443 176.870 -0.108 0.000 1.073 112 L CA 1.993 56.719 54.840 -0.189 0.000 0.745 112 L CB -1.000 40.770 42.059 -0.483 0.000 0.894 112 L HN 0.289 nan 8.230 nan 0.000 0.432 113 H N -0.527 118.453 119.070 -0.149 0.000 2.319 113 H HA -0.175 4.381 4.556 0.000 0.000 0.299 113 H C 1.698 176.965 175.328 -0.102 0.000 1.092 113 H CA 2.026 57.990 56.048 -0.139 0.000 1.302 113 H CB 0.105 29.783 29.762 -0.140 0.000 1.373 113 H HN 0.400 nan 8.280 nan 0.000 0.497 114 D N -0.633 119.799 120.400 0.054 0.000 2.149 114 D HA -0.165 4.475 4.640 0.000 0.000 0.198 114 D C 2.145 178.415 176.300 -0.051 0.000 0.990 114 D CA 1.379 55.384 54.000 0.008 0.000 0.839 114 D CB -0.404 40.421 40.800 0.041 0.000 0.948 114 D HN 0.559 nan 8.370 nan 0.000 0.460 115 H N -0.429 118.562 119.070 -0.132 0.000 2.403 115 H HA -0.025 4.531 4.556 0.000 0.000 0.298 115 H C 1.879 177.066 175.328 -0.236 0.000 1.059 115 H CA 2.255 58.218 56.048 -0.141 0.000 1.363 115 H CB 0.120 29.825 29.762 -0.096 0.000 1.410 115 H HN 0.131 nan 8.280 nan 0.000 0.528 116 T N -2.318 112.019 114.554 -0.361 0.000 3.051 116 T HA -0.094 4.257 4.350 0.000 0.000 0.255 116 T C 2.297 176.349 174.700 -1.080 0.000 1.085 116 T CA 0.456 62.177 62.100 -0.632 0.000 1.109 116 T CB -1.168 67.451 68.868 -0.415 0.000 0.921 116 T HN 0.619 nan 8.240 nan 0.000 0.488 117 C N 2.798 121.658 119.300 -0.734 0.000 2.419 117 C HA -0.038 4.423 4.460 0.000 0.000 0.281 117 C C 2.772 177.481 174.990 -0.467 0.000 1.336 117 C CA 0.800 59.458 59.018 -0.600 0.000 1.770 117 C CB -2.058 25.471 27.740 -0.352 0.000 1.929 117 C HN 0.671 nan 8.230 nan 0.000 0.509 118 T N -0.438 113.863 114.554 -0.422 0.000 3.055 118 T HA 0.145 4.495 4.350 0.000 0.000 0.265 118 T C 1.476 175.994 174.700 -0.304 0.000 1.111 118 T CA 0.923 62.854 62.100 -0.282 0.000 1.118 118 T CB -0.398 68.336 68.868 -0.222 0.000 0.909 118 T HN 0.620 nan 8.240 nan 0.000 0.501 119 L N -0.997 119.922 121.223 -0.507 0.000 2.477 119 L HA 0.354 4.694 4.340 0.000 0.000 0.220 119 L C 1.877 178.619 176.870 -0.213 0.000 1.106 119 L CA 0.297 54.913 54.840 -0.374 0.000 0.851 119 L CB -0.386 41.429 42.059 -0.408 0.000 0.994 119 L HN 0.202 nan 8.230 nan 0.000 0.462 120 F N 0.747 120.669 119.950 -0.046 0.000 2.325 120 F HA 0.136 4.663 4.527 0.000 0.000 0.299 120 F C 1.743 177.541 175.800 -0.004 0.000 1.090 120 F CA 0.360 58.351 58.000 -0.016 0.000 1.392 120 F CB -0.363 38.630 39.000 -0.011 0.000 1.053 120 F HN 0.191 nan 8.300 nan 0.000 0.521 121 G N 0.064 108.947 108.800 0.138 0.000 2.760 121 G HA2 0.100 4.060 3.960 0.000 0.000 0.246 121 G HA3 0.100 4.060 3.960 0.000 0.000 0.246 121 G C -0.014 174.948 174.900 0.103 0.000 1.359 121 G CA -0.819 44.336 45.100 0.092 0.000 0.861 121 G HN 0.602 nan 8.290 nan 0.000 0.541 122 G N -1.964 106.879 108.800 0.072 0.000 3.008 122 G HA2 0.633 4.593 3.960 0.000 0.000 0.181 122 G HA3 0.633 4.593 3.960 0.000 0.000 0.181 122 G C 0.460 175.395 174.900 0.058 0.000 1.309 122 G CA 0.537 45.676 45.100 0.064 0.000 1.009 122 G HN 1.808 nan 8.290 nan 0.000 0.584 123 N N -0.583 118.146 118.700 0.048 0.000 2.758 123 N HA -0.180 4.560 4.740 0.000 0.000 0.248 123 N C 0.230 175.768 175.510 0.047 0.000 1.076 123 N CA 0.904 53.980 53.050 0.043 0.000 0.696 123 N CB -1.148 37.364 38.487 0.040 0.000 0.979 123 N HN 0.500 nan 8.380 nan 0.000 0.550 124 S N 0.142 115.872 115.700 0.050 0.000 2.544 124 S HA 0.372 4.842 4.470 0.000 0.000 0.290 124 S C -0.082 174.546 174.600 0.048 0.000 1.276 124 S CA -0.027 58.204 58.200 0.052 0.000 1.075 124 S CB 0.391 63.624 63.200 0.056 0.000 0.849 124 S HN 0.356 nan 8.310 nan 0.000 0.494 125 L N 4.148 125.400 121.223 0.049 0.000 2.556 125 L HA 0.403 4.743 4.340 0.000 0.000 0.257 125 L C -1.131 175.771 176.870 0.054 0.000 0.955 125 L CA -0.155 54.714 54.840 0.048 0.000 0.850 125 L CB 2.122 44.206 42.059 0.041 0.000 1.398 125 L HN 0.677 nan 8.230 nan 0.000 0.412 126 Q N 3.210 123.045 119.800 0.058 0.000 2.423 126 Q HA 0.344 4.684 4.340 0.000 0.000 0.235 126 Q C 0.366 176.395 176.000 0.049 0.000 1.100 126 Q CA -0.010 55.832 55.803 0.064 0.000 0.908 126 Q CB 0.724 29.511 28.738 0.082 0.000 1.312 126 Q HN 0.443 nan 8.270 nan 0.000 0.497 127 R N 1.122 121.647 120.500 0.041 0.000 2.254 127 R HA 0.080 4.420 4.340 0.000 0.000 0.195 127 R C 1.057 177.374 176.300 0.030 0.000 0.957 127 R CA 0.505 56.625 56.100 0.033 0.000 1.024 127 R CB 0.383 30.701 30.300 0.030 0.000 0.952 127 R HN 0.873 nan 8.270 nan 0.000 0.484 128 G N 1.874 110.692 108.800 0.030 0.000 2.179 128 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 128 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 128 G C 0.268 175.178 174.900 0.016 0.000 1.010 128 G CA 0.896 46.011 45.100 0.025 0.000 0.736 128 G HN 0.470 nan 8.290 nan 0.000 0.513 129 T N -3.058 111.505 114.554 0.015 0.000 2.938 129 T HA 0.714 5.065 4.350 0.000 0.000 0.285 129 T C -0.211 174.493 174.700 0.006 0.000 1.028 129 T CA -0.827 61.280 62.100 0.012 0.000 1.005 129 T CB 1.930 70.807 68.868 0.015 0.000 1.157 129 T HN 0.083 nan 8.240 nan 0.000 0.550 130 Q N 2.252 122.056 119.800 0.006 0.000 2.288 130 Q HA 0.334 4.674 4.340 0.000 0.000 0.258 130 Q C -2.094 173.910 176.000 0.008 0.000 0.957 130 Q CA -1.617 54.187 55.803 0.002 0.000 0.919 130 Q CB 0.938 29.677 28.738 0.002 0.000 1.185 130 Q HN 0.539 nan 8.270 nan 0.000 0.408 131 P HA 0.117 nan 4.420 nan 0.000 0.274 131 P C -0.140 177.170 177.300 0.017 0.000 1.237 131 P CA -0.330 62.778 63.100 0.013 0.000 0.793 131 P CB 0.979 32.685 31.700 0.009 0.000 0.977 132 D N -0.332 120.084 120.400 0.026 0.000 2.219 132 D HA 0.001 4.641 4.640 0.000 0.000 0.205 132 D C 0.443 176.757 176.300 0.023 0.000 0.970 132 D CA 1.357 55.376 54.000 0.031 0.000 0.851 132 D CB 0.044 40.871 40.800 0.045 0.000 0.943 132 D HN 0.136 nan 8.370 nan 0.000 0.488 133 L N -0.262 120.974 121.223 0.021 0.000 2.526 133 L HA 0.318 4.658 4.340 0.000 0.000 0.263 133 L C -1.274 175.605 176.870 0.014 0.000 0.943 133 L CA -0.241 54.608 54.840 0.016 0.000 0.859 133 L CB 2.439 44.510 42.059 0.020 0.000 1.313 133 L HN -0.360 nan 8.230 nan 0.000 0.406 134 T N 5.827 120.383 114.554 0.003 0.000 2.797 134 T HA 0.687 5.037 4.350 0.000 0.000 0.279 134 T C -0.573 174.122 174.700 -0.008 0.000 0.991 134 T CA -0.290 61.806 62.100 -0.006 0.000 0.979 134 T CB 0.907 69.767 68.868 -0.013 0.000 0.943 134 T HN 0.467 nan 8.240 nan 0.000 0.444 135 L N 3.084 124.295 121.223 -0.019 0.000 2.322 135 L HA 0.710 5.050 4.340 0.000 0.000 0.281 135 L C -0.637 176.164 176.870 -0.115 0.000 1.014 135 L CA -1.183 53.617 54.840 -0.068 0.000 0.815 135 L CB 1.712 43.737 42.059 -0.057 0.000 1.247 135 L HN 0.303 nan 8.230 nan 0.000 0.421 136 V N 3.252 123.102 119.914 -0.107 0.000 2.350 136 V HA 0.405 4.525 4.120 0.000 0.000 0.285 136 V C -0.502 175.567 176.094 -0.041 0.000 1.014 136 V CA -0.339 61.968 62.300 0.012 0.000 0.831 136 V CB 1.162 33.090 31.823 0.176 0.000 1.000 136 V HN 0.392 nan 8.190 nan 0.000 0.433 137 F N 2.252 122.237 119.950 0.059 0.000 2.420 137 F HA 0.383 4.910 4.527 0.000 0.000 0.342 137 F C 0.715 176.649 175.800 0.223 0.000 1.113 137 F CA -0.521 57.526 58.000 0.078 0.000 1.059 137 F CB 1.258 40.191 39.000 -0.112 0.000 1.128 137 F HN 0.402 nan 8.300 nan 0.000 0.475 138 D N 5.695 126.329 120.400 0.390 0.000 2.402 138 D HA 0.221 4.861 4.640 0.000 0.000 0.235 138 D C -0.062 176.545 176.300 0.510 0.000 1.226 138 D CA 0.252 54.503 54.000 0.420 0.000 0.918 138 D CB 0.070 41.073 40.800 0.337 0.000 1.043 138 D HN 0.605 nan 8.370 nan 0.000 0.506 139 R N 1.410 122.175 120.500 0.442 0.000 0.959 139 R HA -0.184 4.156 4.340 0.000 0.000 0.432 139 R C -0.131 176.398 176.300 0.381 0.000 1.366 139 R CA 0.024 56.327 56.100 0.338 0.000 1.194 139 R CB -0.696 29.701 30.300 0.162 0.000 3.435 139 R HN 0.642 nan 8.270 nan 0.000 0.516 140 H N 3.372 122.498 119.070 0.093 0.000 2.496 140 H HA 0.209 4.765 4.556 0.000 0.000 0.342 140 H C -1.721 173.425 175.328 -0.304 0.000 1.170 140 H CA -2.066 53.875 56.048 -0.180 0.000 1.274 140 H CB 1.721 31.226 29.762 -0.428 0.000 1.538 140 H HN 0.224 nan 8.280 nan 0.000 0.542 141 P HA -0.183 nan 4.420 nan 0.000 0.218 141 P C 1.597 178.783 177.300 -0.191 0.000 1.146 141 P CA 0.765 63.589 63.100 -0.459 0.000 0.813 141 P CB 0.187 31.552 31.700 -0.558 0.000 0.778 142 V N -0.280 119.697 119.914 0.105 0.000 2.568 142 V HA -0.297 3.824 4.120 0.000 0.000 0.253 142 V C 2.094 178.181 176.094 -0.011 0.000 1.072 142 V CA 2.213 64.545 62.300 0.055 0.000 1.084 142 V CB -1.270 30.570 31.823 0.029 0.000 0.676 142 V HN 0.093 nan 8.190 nan 0.000 0.469 143 A N 0.271 123.098 122.820 0.013 0.000 1.865 143 A HA -0.213 4.107 4.320 0.000 0.000 0.217 143 A C 2.523 180.170 177.584 0.106 0.000 1.191 143 A CA 2.714 54.830 52.037 0.132 0.000 0.623 143 A CB -0.920 18.180 19.000 0.168 0.000 0.826 143 A HN 0.833 nan 8.150 nan 0.000 0.444 144 S N -1.124 114.539 115.700 -0.063 0.000 2.478 144 S HA -0.069 4.402 4.470 0.000 0.000 0.222 144 S C 1.718 176.330 174.600 0.020 0.000 1.008 144 S CA 1.409 59.587 58.200 -0.037 0.000 0.928 144 S CB -0.782 62.444 63.200 0.044 0.000 0.781 144 S HN 0.756 nan 8.310 nan 0.000 0.518 145 T N -1.362 113.192 114.554 -0.000 0.000 3.051 145 T HA 0.292 4.642 4.350 0.000 0.000 0.255 145 T C 1.413 176.114 174.700 0.001 0.000 1.085 145 T CA 0.603 62.705 62.100 0.004 0.000 1.109 145 T CB 0.053 68.908 68.868 -0.021 0.000 0.921 145 T HN 0.260 nan 8.240 nan 0.000 0.488 146 V N -0.521 119.384 119.914 -0.015 0.000 3.102 146 V HA 0.140 4.260 4.120 0.000 0.000 0.225 146 V C 2.683 178.730 176.094 -0.079 0.000 1.301 146 V CA 0.128 62.404 62.300 -0.040 0.000 1.308 146 V CB -0.242 31.536 31.823 -0.076 0.000 1.129 146 V HN 0.468 nan 8.190 nan 0.000 0.502 147 C N 0.375 119.604 119.300 -0.119 0.000 2.508 147 C HA -0.042 4.419 4.460 0.000 0.000 0.280 147 C C 2.559 177.443 174.990 -0.177 0.000 1.262 147 C CA 1.019 59.871 59.018 -0.277 0.000 1.706 147 C CB -0.969 26.419 27.740 -0.586 0.000 2.078 147 C HN 0.539 nan 8.230 nan 0.000 0.480 148 F N 1.369 121.238 119.950 -0.135 0.000 2.134 148 F HA -0.024 4.503 4.527 0.000 0.000 0.299 148 F C -0.140 175.605 175.800 -0.090 0.000 1.097 148 F CA 1.654 59.589 58.000 -0.109 0.000 1.264 148 F CB -2.214 36.679 39.000 -0.178 0.000 1.001 148 F HN 0.179 nan 8.300 nan 0.000 0.479 149 P HA -0.219 nan 4.420 nan 0.000 0.215 149 P C 1.564 178.884 177.300 0.033 0.000 1.157 149 P CA 2.370 65.504 63.100 0.056 0.000 0.874 149 P CB -0.254 31.472 31.700 0.042 0.000 0.790 150 A N -0.023 122.784 122.820 -0.022 0.000 1.883 150 A HA -0.183 4.138 4.320 0.000 0.000 0.217 150 A C 2.357 179.937 177.584 -0.007 0.000 1.186 150 A CA 2.439 54.456 52.037 -0.035 0.000 0.624 150 A CB -1.676 17.248 19.000 -0.127 0.000 0.822 150 A HN 0.203 nan 8.150 nan 0.000 0.444 151 A N -0.408 122.360 122.820 -0.088 0.000 1.883 151 A HA -0.196 4.124 4.320 0.000 0.000 0.217 151 A C 2.223 179.780 177.584 -0.046 0.000 1.186 151 A CA 1.636 53.609 52.037 -0.107 0.000 0.624 151 A CB -0.510 18.375 19.000 -0.192 0.000 0.822 151 A HN 0.428 nan 8.150 nan 0.000 0.444 152 R N -1.608 118.894 120.500 0.002 0.000 2.091 152 R HA -0.178 4.162 4.340 0.000 0.000 0.238 152 R C 2.062 178.388 176.300 0.044 0.000 1.136 152 R CA 1.782 57.902 56.100 0.033 0.000 0.959 152 R CB -1.168 29.172 30.300 0.067 0.000 0.856 152 R HN 0.776 nan 8.270 nan 0.000 0.437 153 Y N 1.626 121.895 120.300 -0.051 0.000 2.145 153 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 153 Y C 2.170 178.029 175.900 -0.070 0.000 1.145 153 Y CA 1.438 59.500 58.100 -0.062 0.000 1.148 153 Y CB -0.577 37.827 38.460 -0.094 0.000 0.981 153 Y HN -0.083 nan 8.280 nan 0.000 0.507 154 L N -0.249 120.799 121.223 -0.292 0.000 2.131 154 L HA -0.222 4.118 4.340 0.000 0.000 0.210 154 L C 2.282 178.984 176.870 -0.280 0.000 1.092 154 L CA 1.143 55.763 54.840 -0.367 0.000 0.759 154 L CB -0.497 41.462 42.059 -0.166 0.000 0.903 154 L HN 0.289 nan 8.230 nan 0.000 0.435 155 L N -0.551 120.568 121.223 -0.173 0.000 2.552 155 L HA 0.063 4.404 4.340 0.000 0.000 0.227 155 L C 1.497 178.304 176.870 -0.105 0.000 1.146 155 L CA 0.617 55.392 54.840 -0.109 0.000 0.858 155 L CB -0.379 41.646 42.059 -0.056 0.000 0.969 155 L HN 0.490 nan 8.230 nan 0.000 0.451 156 G N -0.328 108.378 108.800 -0.156 0.000 2.143 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.249 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.249 156 G C 0.419 175.300 174.900 -0.032 0.000 0.981 156 G CA 0.437 45.471 45.100 -0.110 0.000 0.665 156 G HN 0.347 nan 8.290 nan 0.000 0.528 157 D N -0.396 120.000 120.400 -0.007 0.000 2.348 157 D HA 0.271 4.911 4.640 0.000 0.000 0.211 157 D C 1.283 177.620 176.300 0.061 0.000 0.998 157 D CA 0.825 54.846 54.000 0.035 0.000 0.873 157 D CB 0.240 41.069 40.800 0.049 0.000 0.925 157 D HN 0.527 nan 8.370 nan 0.000 0.524 158 M N -0.377 119.268 119.600 0.074 0.000 2.465 158 M HA 0.152 4.632 4.480 0.000 0.000 0.284 158 M C -0.730 175.673 176.300 0.171 0.000 1.212 158 M CA -0.571 54.796 55.300 0.112 0.000 0.910 158 M CB 2.589 35.263 32.600 0.124 0.000 1.725 158 M HN -0.195 nan 8.290 nan 0.000 0.477 159 S N 1.010 116.796 115.700 0.144 0.000 2.669 159 S HA 0.328 4.798 4.470 0.000 0.000 0.270 159 S C 0.639 175.314 174.600 0.124 0.000 1.225 159 S CA -0.629 57.672 58.200 0.168 0.000 0.991 159 S CB 1.113 64.365 63.200 0.086 0.000 0.987 159 S HN 0.847 nan 8.310 nan 0.000 0.552 160 M N 1.085 120.710 119.600 0.040 0.000 2.159 160 M HA -0.039 4.441 4.480 0.000 0.000 0.263 160 M C 2.100 178.323 176.300 -0.130 0.000 1.063 160 M CA 1.410 56.554 55.300 -0.260 0.000 1.110 160 M CB -1.463 30.996 32.600 -0.236 0.000 1.374 160 M HN 0.895 nan 8.290 nan 0.000 0.411 161 C N 0.144 119.418 119.300 -0.043 0.000 2.413 161 C HA -0.049 4.411 4.460 0.000 0.000 0.276 161 C C 2.800 177.790 174.990 0.000 0.000 1.248 161 C CA 1.475 60.485 59.018 -0.013 0.000 1.742 161 C CB -1.642 26.104 27.740 0.010 0.000 2.017 161 C HN 0.685 nan 8.230 nan 0.000 0.481 162 A N -0.150 122.678 122.820 0.014 0.000 1.930 162 A HA -0.047 4.274 4.320 0.000 0.000 0.217 162 A C 2.052 179.646 177.584 0.018 0.000 1.175 162 A CA 1.689 53.744 52.037 0.030 0.000 0.627 162 A CB -0.762 18.270 19.000 0.053 0.000 0.815 162 A HN 0.630 nan 8.150 nan 0.000 0.443 163 L N -0.857 120.354 121.223 -0.020 0.000 2.017 163 L HA -0.157 4.184 4.340 0.000 0.000 0.208 163 L C 2.329 179.202 176.870 0.005 0.000 1.073 163 L CA 2.043 56.860 54.840 -0.038 0.000 0.745 163 L CB -0.546 41.396 42.059 -0.195 0.000 0.894 163 L HN 0.285 nan 8.230 nan 0.000 0.432 164 M N -0.330 119.271 119.600 0.002 0.000 2.106 164 M HA -0.229 4.251 4.480 0.000 0.000 0.259 164 M C 2.409 178.716 176.300 0.012 0.000 1.068 164 M CA 2.004 57.313 55.300 0.014 0.000 1.100 164 M CB -1.720 30.882 32.600 0.003 0.000 1.351 164 M HN 0.491 nan 8.290 nan 0.000 0.404 165 A N 0.171 123.002 122.820 0.018 0.000 1.902 165 A HA -0.178 4.142 4.320 0.000 0.000 0.217 165 A C 2.179 179.778 177.584 0.025 0.000 1.181 165 A CA 1.741 53.793 52.037 0.024 0.000 0.623 165 A CB -0.455 18.564 19.000 0.032 0.000 0.818 165 A HN 0.524 nan 8.150 nan 0.000 0.443 166 M N -0.759 118.857 119.600 0.028 0.000 2.156 166 M HA -0.055 4.425 4.480 0.000 0.000 0.264 166 M C 2.156 178.465 176.300 0.014 0.000 1.067 166 M CA 1.208 56.525 55.300 0.029 0.000 1.131 166 M CB -1.129 31.493 32.600 0.037 0.000 1.368 166 M HN 0.193 nan 8.290 nan 0.000 0.416 167 V N 1.339 121.260 119.914 0.012 0.000 2.343 167 V HA -0.212 3.908 4.120 0.000 0.000 0.247 167 V C 2.852 178.930 176.094 -0.027 0.000 1.051 167 V CA 1.910 64.206 62.300 -0.006 0.000 1.036 167 V CB -1.302 30.524 31.823 0.005 0.000 0.654 167 V HN 0.520 nan 8.190 nan 0.000 0.451 168 A N 0.530 123.337 122.820 -0.021 0.000 2.024 168 A HA -0.220 4.100 4.320 0.000 0.000 0.220 168 A C 2.326 179.903 177.584 -0.012 0.000 1.164 168 A CA 2.250 54.276 52.037 -0.017 0.000 0.643 168 A CB -0.787 18.213 19.000 -0.001 0.000 0.806 168 A HN 0.662 nan 8.150 nan 0.000 0.451 169 T N -2.563 111.987 114.554 -0.008 0.000 3.129 169 T HA 0.262 4.612 4.350 0.000 0.000 0.251 169 T C 0.620 175.301 174.700 -0.033 0.000 1.117 169 T CA -0.266 61.828 62.100 -0.009 0.000 1.034 169 T CB -0.457 68.415 68.868 0.007 0.000 0.968 169 T HN 0.266 nan 8.240 nan 0.000 0.526 170 L N 3.629 124.826 121.223 -0.043 0.000 2.559 170 L HA 0.248 4.588 4.340 0.000 0.000 0.274 170 L C -2.106 174.712 176.870 -0.086 0.000 1.205 170 L CA -1.373 53.424 54.840 -0.073 0.000 0.907 170 L CB 0.785 42.811 42.059 -0.055 0.000 1.153 170 L HN 0.147 nan 8.230 nan 0.000 0.490 171 P HA 0.177 nan 4.420 nan 0.000 0.281 171 P C -1.044 176.198 177.300 -0.095 0.000 1.249 171 P CA -0.687 62.324 63.100 -0.148 0.000 0.810 171 P CB 0.788 32.309 31.700 -0.298 0.000 1.008 172 R N 1.663 122.165 120.500 0.003 0.000 2.442 172 R HA 0.073 4.413 4.340 0.000 0.000 0.291 172 R C 0.045 176.429 176.300 0.139 0.000 1.069 172 R CA -0.157 55.974 56.100 0.051 0.000 1.022 172 R CB 0.178 30.510 30.300 0.053 0.000 0.976 172 R HN 0.403 nan 8.270 nan 0.000 0.443 173 E N 6.461 126.745 120.200 0.140 0.000 2.259 173 E HA 0.215 4.565 4.350 0.000 0.000 0.281 173 E C -2.182 174.518 176.600 0.166 0.000 1.037 173 E CA -2.022 54.513 56.400 0.226 0.000 0.854 173 E CB 0.974 30.776 29.700 0.170 0.000 1.051 173 E HN 0.352 nan 8.360 nan 0.000 0.409 174 P HA 0.042 nan 4.420 nan 0.000 0.277 174 P C -0.893 176.480 177.300 0.122 0.000 1.271 174 P CA -0.474 62.707 63.100 0.135 0.000 0.795 174 P CB 0.326 32.113 31.700 0.145 0.000 1.101 175 Q N -0.596 119.263 119.800 0.098 0.000 2.386 175 Q HA 0.298 4.638 4.340 0.000 0.000 0.282 175 Q C 0.644 176.692 176.000 0.079 0.000 1.050 175 Q CA 0.282 56.134 55.803 0.081 0.000 0.918 175 Q CB -0.579 28.200 28.738 0.068 0.000 1.266 175 Q HN 0.852 nan 8.270 nan 0.000 0.423 176 G N 1.320 110.160 108.800 0.066 0.000 2.176 176 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 176 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 176 G C 0.348 175.273 174.900 0.042 0.000 0.986 176 G CA -0.392 44.738 45.100 0.050 0.000 0.643 176 G HN 1.072 nan 8.290 nan 0.000 0.522 177 G N -0.019 108.828 108.800 0.078 0.000 2.491 177 G HA2 0.458 4.419 3.960 0.000 0.000 0.242 177 G HA3 0.458 4.419 3.960 0.000 0.000 0.242 177 G C -0.221 174.782 174.900 0.171 0.000 1.266 177 G CA -0.086 45.102 45.100 0.145 0.000 0.844 177 G HN 0.383 nan 8.290 nan 0.000 0.571 178 N N 0.703 119.545 118.700 0.237 0.000 2.346 178 N HA 0.324 5.064 4.740 0.000 0.000 0.289 178 N C -1.329 174.389 175.510 0.346 0.000 1.027 178 N CA -0.440 52.783 53.050 0.288 0.000 0.864 178 N CB 2.885 41.520 38.487 0.247 0.000 1.370 178 N HN 0.444 nan 8.380 nan 0.000 0.481 179 I N 1.658 122.408 120.570 0.300 0.000 2.433 179 I HA 0.367 4.537 4.170 0.000 0.000 0.292 179 I C -1.062 175.229 176.117 0.290 0.000 1.001 179 I CA -0.800 60.660 61.300 0.266 0.000 1.119 179 I CB 1.410 39.460 38.000 0.083 0.000 1.289 179 I HN 0.115 nan 8.210 nan 0.000 0.438 180 V N 8.122 128.190 119.914 0.257 0.000 2.326 180 V HA 0.291 4.411 4.120 0.000 0.000 0.281 180 V C -0.180 176.006 176.094 0.153 0.000 1.015 180 V CA -0.634 61.798 62.300 0.221 0.000 0.823 180 V CB 1.348 33.270 31.823 0.165 0.000 1.009 180 V HN 0.440 nan 8.190 nan 0.000 0.436 181 V N 4.940 124.928 119.914 0.124 0.000 2.432 181 V HA 0.281 4.401 4.120 0.000 0.000 0.271 181 V C 0.910 177.001 176.094 -0.006 0.000 1.046 181 V CA -0.303 62.027 62.300 0.050 0.000 0.945 181 V CB 1.650 33.511 31.823 0.064 0.000 0.992 181 V HN 1.001 nan 8.190 nan 0.000 0.471 182 T N 2.129 116.636 114.554 -0.078 0.000 2.907 182 T HA 0.515 4.865 4.350 0.000 0.000 0.298 182 T C 0.107 174.715 174.700 -0.154 0.000 1.017 182 T CA -0.413 61.632 62.100 -0.091 0.000 1.118 182 T CB 1.068 69.873 68.868 -0.106 0.000 0.948 182 T HN 0.821 nan 8.240 nan 0.000 0.531 183 T N 0.517 115.017 114.554 -0.091 0.000 2.916 183 T HA 0.753 5.103 4.350 0.000 0.000 0.292 183 T C -1.045 173.614 174.700 -0.068 0.000 1.055 183 T CA -1.032 61.017 62.100 -0.086 0.000 1.009 183 T CB 1.739 70.634 68.868 0.046 0.000 1.118 183 T HN 0.758 nan 8.240 nan 0.000 0.497 184 L N 2.144 123.330 121.223 -0.062 0.000 2.592 184 L HA 0.462 4.802 4.340 0.000 0.000 0.258 184 L C -0.923 175.961 176.870 0.024 0.000 0.926 184 L CA -0.539 54.276 54.840 -0.043 0.000 0.885 184 L CB 2.025 44.007 42.059 -0.130 0.000 1.380 184 L HN 1.065 nan 8.230 nan 0.000 0.415 185 N N 2.869 121.598 118.700 0.048 0.000 2.395 185 N HA 0.133 4.873 4.740 0.000 0.000 0.246 185 N C 0.780 176.341 175.510 0.085 0.000 1.246 185 N CA -0.065 53.026 53.050 0.068 0.000 0.879 185 N CB 0.756 39.273 38.487 0.051 0.000 1.098 185 N HN 0.362 nan 8.380 nan 0.000 0.444 186 V N 0.675 120.642 119.914 0.087 0.000 2.332 186 V HA -0.274 3.846 4.120 0.000 0.000 0.248 186 V C 2.386 178.516 176.094 0.060 0.000 1.055 186 V CA 2.270 64.620 62.300 0.084 0.000 1.038 186 V CB -1.181 30.671 31.823 0.049 0.000 0.651 186 V HN 0.922 nan 8.190 nan 0.000 0.450 187 E N 0.259 120.485 120.200 0.044 0.000 2.051 187 E HA -0.301 4.049 4.350 0.000 0.000 0.192 187 E C 2.207 178.830 176.600 0.039 0.000 0.991 187 E CA 1.636 58.053 56.400 0.029 0.000 0.799 187 E CB -0.090 29.623 29.700 0.022 0.000 0.748 187 E HN 0.599 nan 8.360 nan 0.000 0.449 188 E N -0.066 120.164 120.200 0.051 0.000 2.150 188 E HA -0.204 4.146 4.350 0.000 0.000 0.193 188 E C 1.800 178.457 176.600 0.095 0.000 0.985 188 E CA 1.559 57.992 56.400 0.054 0.000 0.814 188 E CB -0.338 29.386 29.700 0.039 0.000 0.752 188 E HN 0.507 nan 8.360 nan 0.000 0.466 189 H N -0.493 118.564 119.070 -0.022 0.000 2.321 189 H HA -0.071 4.485 4.556 0.000 0.000 0.300 189 H C 2.073 177.374 175.328 -0.046 0.000 1.087 189 H CA 1.518 57.539 56.048 -0.044 0.000 1.319 189 H CB 0.027 29.750 29.762 -0.066 0.000 1.379 189 H HN 0.199 nan 8.280 nan 0.000 0.501 190 I N 0.337 120.902 120.570 -0.009 0.000 2.179 190 I HA -0.277 3.893 4.170 0.000 0.000 0.242 190 I C 2.833 178.942 176.117 -0.013 0.000 1.088 190 I CA 1.075 62.329 61.300 -0.076 0.000 1.357 190 I CB -0.321 37.637 38.000 -0.069 0.000 1.051 190 I HN 0.273 nan 8.210 nan 0.000 0.409 191 R N 0.617 121.128 120.500 0.017 0.000 2.094 191 R HA -0.192 4.148 4.340 0.000 0.000 0.239 191 R C 2.499 178.821 176.300 0.037 0.000 1.137 191 R CA 1.777 57.892 56.100 0.025 0.000 0.943 191 R CB -0.168 30.148 30.300 0.028 0.000 0.850 191 R HN 0.315 nan 8.270 nan 0.000 0.433 192 R N 0.020 120.556 120.500 0.061 0.000 2.092 192 R HA -0.088 4.252 4.340 0.000 0.000 0.231 192 R C 2.371 178.721 176.300 0.083 0.000 1.119 192 R CA 1.060 57.204 56.100 0.075 0.000 0.970 192 R CB -0.303 30.050 30.300 0.088 0.000 0.864 192 R HN 0.224 nan 8.270 nan 0.000 0.440 193 L N 0.358 121.625 121.223 0.073 0.000 2.046 193 L HA -0.179 4.162 4.340 0.000 0.000 0.208 193 L C 2.574 179.474 176.870 0.051 0.000 1.077 193 L CA 1.407 56.279 54.840 0.054 0.000 0.747 193 L CB -0.330 41.697 42.059 -0.054 0.000 0.896 193 L HN 0.114 nan 8.230 nan 0.000 0.432 194 R N -0.537 119.980 120.500 0.029 0.000 2.139 194 R HA -0.183 4.157 4.340 0.000 0.000 0.243 194 R C 2.167 178.492 176.300 0.041 0.000 1.145 194 R CA 1.945 58.063 56.100 0.030 0.000 0.976 194 R CB -0.528 29.784 30.300 0.020 0.000 0.866 194 R HN 0.553 nan 8.270 nan 0.000 0.449 195 T N -1.322 113.262 114.554 0.049 0.000 3.081 195 T HA 0.049 4.399 4.350 0.000 0.000 0.255 195 T C 0.694 175.429 174.700 0.059 0.000 1.113 195 T CA -0.293 61.837 62.100 0.049 0.000 1.082 195 T CB -0.027 68.867 68.868 0.044 0.000 0.939 195 T HN 0.188 nan 8.240 nan 0.000 0.506 196 R N 1.526 122.072 120.500 0.077 0.000 2.594 196 R HA 0.665 5.005 4.340 0.000 0.000 0.272 196 R C 0.301 176.647 176.300 0.076 0.000 1.074 196 R CA -0.429 55.724 56.100 0.088 0.000 1.105 196 R CB 0.172 30.546 30.300 0.124 0.000 1.008 196 R HN 0.183 nan 8.270 nan 0.000 0.472 197 A N 1.472 124.335 122.820 0.072 0.000 2.520 197 A HA 0.311 4.631 4.320 0.000 0.000 0.235 197 A C 0.633 178.256 177.584 0.065 0.000 1.065 197 A CA 0.124 52.198 52.037 0.062 0.000 0.764 197 A CB 0.005 19.040 19.000 0.059 0.000 1.002 197 A HN 0.878 nan 8.150 nan 0.000 0.502 198 R N 0.534 121.069 120.500 0.057 0.000 2.296 198 R HA 0.495 4.835 4.340 0.000 0.000 0.323 198 R C 0.482 176.818 176.300 0.060 0.000 1.067 198 R CA 0.529 56.664 56.100 0.060 0.000 0.946 198 R CB -0.869 29.463 30.300 0.054 0.000 0.991 198 R HN 2.035 nan 8.270 nan 0.000 0.448 199 I N 0.139 120.748 120.570 0.066 0.000 4.288 199 I HA 0.572 4.742 4.170 0.000 0.000 0.331 199 I C 1.677 177.836 176.117 0.069 0.000 1.322 199 I CA 0.903 62.242 61.300 0.065 0.000 1.149 199 I CB -0.336 37.706 38.000 0.071 0.000 1.112 199 I HN 1.601 nan 8.210 nan 0.000 0.403 200 G N 1.546 110.401 108.800 0.092 0.000 2.130 200 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 200 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 200 G C 0.041 175.067 174.900 0.210 0.000 0.999 200 G CA 0.264 45.451 45.100 0.146 0.000 0.686 200 G HN 1.457 nan 8.290 nan 0.000 0.515 201 E N -0.010 120.243 120.200 0.089 0.000 2.366 201 E HA 0.426 4.776 4.350 0.000 0.000 0.266 201 E C 0.271 176.704 176.600 -0.279 0.000 1.051 201 E CA -0.591 55.782 56.400 -0.044 0.000 0.884 201 E CB 0.731 30.360 29.700 -0.118 0.000 1.006 201 E HN 0.348 nan 8.360 nan 0.000 0.417 202 Q N 1.870 121.356 119.800 -0.524 0.000 2.281 202 Q HA 0.298 4.638 4.340 0.000 0.000 0.267 202 Q C -0.807 174.962 176.000 -0.386 0.000 1.053 202 Q CA -0.006 55.218 55.803 -0.965 0.000 0.905 202 Q CB 0.452 28.830 28.738 -0.601 0.000 1.195 202 Q HN 0.627 nan 8.270 nan 0.000 0.398 203 I N 3.351 123.719 120.570 -0.336 0.000 2.359 203 I HA 0.435 4.605 4.170 0.000 0.000 0.284 203 I C -0.919 175.150 176.117 -0.081 0.000 1.018 203 I CA -0.496 60.766 61.300 -0.062 0.000 1.173 203 I CB 1.459 39.447 38.000 -0.019 0.000 1.326 203 I HN 0.777 nan 8.210 nan 0.000 0.462 204 D N 4.974 125.350 120.400 -0.041 0.000 2.890 204 D HA 0.364 5.004 4.640 0.000 0.000 0.233 204 D C 0.621 176.886 176.300 -0.059 0.000 1.306 204 D CA -0.336 53.636 54.000 -0.047 0.000 0.929 204 D CB 2.217 42.993 40.800 -0.041 0.000 1.512 204 D HN 0.326 nan 8.370 nan 0.000 0.568 205 I N 2.395 122.925 120.570 -0.066 0.000 2.493 205 I HA -0.175 3.995 4.170 0.000 0.000 0.254 205 I C 2.413 178.487 176.117 -0.071 0.000 1.160 205 I CA 1.114 62.361 61.300 -0.089 0.000 1.445 205 I CB -1.219 36.736 38.000 -0.076 0.000 1.086 205 I HN 0.499 nan 8.210 nan 0.000 0.433 206 T N -0.186 114.340 114.554 -0.047 0.000 2.857 206 T HA -0.134 4.216 4.350 0.000 0.000 0.266 206 T C 1.967 176.639 174.700 -0.047 0.000 1.048 206 T CA 0.644 62.721 62.100 -0.038 0.000 1.139 206 T CB -0.685 68.169 68.868 -0.022 0.000 0.874 206 T HN 0.197 nan 8.240 nan 0.000 0.455 207 L N 1.140 122.338 121.223 -0.042 0.000 1.989 207 L HA 0.024 4.364 4.340 0.000 0.000 0.211 207 L C 2.388 179.211 176.870 -0.079 0.000 1.071 207 L CA 1.577 56.394 54.840 -0.039 0.000 0.749 207 L CB -0.894 41.172 42.059 0.012 0.000 0.890 207 L HN 0.213 nan 8.230 nan 0.000 0.431 208 I N 0.106 120.605 120.570 -0.118 0.000 2.163 208 I HA -0.310 3.860 4.170 0.000 0.000 0.243 208 I C 2.694 178.739 176.117 -0.119 0.000 1.085 208 I CA 1.586 62.768 61.300 -0.198 0.000 1.347 208 I CB -1.838 35.965 38.000 -0.328 0.000 1.044 208 I HN 0.404 nan 8.210 nan 0.000 0.408 209 A N 0.435 123.205 122.820 -0.082 0.000 1.883 209 A HA -0.215 4.106 4.320 0.000 0.000 0.217 209 A C 2.441 180.010 177.584 -0.026 0.000 1.186 209 A CA 2.591 54.609 52.037 -0.031 0.000 0.624 209 A CB -1.110 17.878 19.000 -0.021 0.000 0.822 209 A HN 0.431 nan 8.150 nan 0.000 0.444 210 T N 0.358 114.876 114.554 -0.060 0.000 2.737 210 T HA -0.061 4.289 4.350 0.000 0.000 0.265 210 T C 1.838 176.466 174.700 -0.120 0.000 1.038 210 T CA 1.405 63.453 62.100 -0.087 0.000 1.144 210 T CB -0.389 68.420 68.868 -0.098 0.000 0.866 210 T HN 0.346 nan 8.240 nan 0.000 0.434 211 L N 0.428 121.569 121.223 -0.138 0.000 2.042 211 L HA -0.130 4.210 4.340 0.000 0.000 0.210 211 L C 2.904 179.743 176.870 -0.052 0.000 1.076 211 L CA 1.465 56.209 54.840 -0.161 0.000 0.749 211 L CB -0.447 41.471 42.059 -0.235 0.000 0.893 211 L HN 0.174 nan 8.230 nan 0.000 0.432 212 R N -0.349 120.121 120.500 -0.049 0.000 2.091 212 R HA -0.152 4.188 4.340 0.000 0.000 0.238 212 R C 2.113 178.418 176.300 0.007 0.000 1.136 212 R CA 1.482 57.551 56.100 -0.051 0.000 0.959 212 R CB -0.406 29.914 30.300 0.034 0.000 0.856 212 R HN 0.417 nan 8.270 nan 0.000 0.437 213 N N 0.157 118.896 118.700 0.065 0.000 2.142 213 N HA -0.106 4.634 4.740 0.000 0.000 0.186 213 N C 1.844 177.270 175.510 -0.140 0.000 1.023 213 N CA 1.031 54.133 53.050 0.087 0.000 0.852 213 N CB -0.222 38.242 38.487 -0.038 0.000 0.998 213 N HN 0.010 nan 8.380 nan 0.000 0.424 214 V N 0.456 120.238 119.914 -0.220 0.000 2.407 214 V HA -0.210 3.910 4.120 0.000 0.000 0.248 214 V C 1.712 177.615 176.094 -0.319 0.000 1.055 214 V CA 1.318 63.428 62.300 -0.316 0.000 1.049 214 V CB -0.677 30.938 31.823 -0.347 0.000 0.662 214 V HN 0.245 nan 8.190 nan 0.000 0.455 215 Y N -1.082 119.076 120.300 -0.238 0.000 2.314 215 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 215 Y C 2.162 177.932 175.900 -0.217 0.000 1.129 215 Y CA 1.476 59.428 58.100 -0.248 0.000 1.201 215 Y CB -0.475 37.800 38.460 -0.308 0.000 0.999 215 Y HN 0.182 nan 8.280 nan 0.000 0.541 216 F N -1.056 118.936 119.950 0.070 0.000 2.134 216 F HA -0.302 4.225 4.527 0.000 0.000 0.299 216 F C 2.391 178.199 175.800 0.013 0.000 1.097 216 F CA 1.107 59.148 58.000 0.069 0.000 1.264 216 F CB -0.476 38.602 39.000 0.129 0.000 1.001 216 F HN 0.003 nan 8.300 nan 0.000 0.479 217 M N -0.504 119.136 119.600 0.066 0.000 2.108 217 M HA -0.235 4.245 4.480 0.000 0.000 0.261 217 M C 2.230 178.480 176.300 -0.083 0.000 1.066 217 M CA 1.414 56.685 55.300 -0.048 0.000 1.107 217 M CB -0.493 31.964 32.600 -0.238 0.000 1.356 217 M HN 0.241 nan 8.290 nan 0.000 0.406 218 L N 0.087 121.225 121.223 -0.143 0.000 1.989 218 L HA -0.144 4.197 4.340 0.000 0.000 0.211 218 L C 2.209 179.013 176.870 -0.111 0.000 1.071 218 L CA 1.708 56.445 54.840 -0.172 0.000 0.749 218 L CB -0.713 41.204 42.059 -0.237 0.000 0.890 218 L HN 0.032 nan 8.230 nan 0.000 0.431 219 V N 0.647 120.532 119.914 -0.049 0.000 2.255 219 V HA -0.339 3.781 4.120 0.000 0.000 0.247 219 V C 2.436 178.434 176.094 -0.160 0.000 1.051 219 V CA 2.114 64.349 62.300 -0.108 0.000 1.018 219 V CB -1.025 30.824 31.823 0.043 0.000 0.641 219 V HN 0.549 nan 8.190 nan 0.000 0.445 220 N N -0.021 118.716 118.700 0.062 0.000 2.149 220 N HA -0.141 4.599 4.740 0.000 0.000 0.188 220 N C 1.872 177.476 175.510 0.157 0.000 1.019 220 N CA 1.896 55.050 53.050 0.175 0.000 0.857 220 N CB -0.693 37.925 38.487 0.219 0.000 0.997 220 N HN 0.502 nan 8.380 nan 0.000 0.426 221 T N 0.609 115.179 114.554 0.026 0.000 2.708 221 T HA -0.102 4.248 4.350 0.000 0.000 0.266 221 T C 2.235 177.018 174.700 0.138 0.000 1.037 221 T CA 1.053 63.159 62.100 0.010 0.000 1.146 221 T CB -0.532 68.192 68.868 -0.240 0.000 0.865 221 T HN 0.323 nan 8.240 nan 0.000 0.435 222 C N 1.063 120.362 119.300 -0.002 0.000 2.413 222 C HA -0.092 4.368 4.460 0.000 0.000 0.276 222 C C 2.697 177.725 174.990 0.063 0.000 1.236 222 C CA 0.359 59.366 59.018 -0.019 0.000 1.735 222 C CB -1.312 26.336 27.740 -0.154 0.000 2.031 222 C HN 0.591 nan 8.230 nan 0.000 0.474 223 H N -0.671 118.467 119.070 0.112 0.000 2.353 223 H HA -0.129 4.428 4.556 0.000 0.000 0.300 223 H C 2.064 177.491 175.328 0.164 0.000 1.090 223 H CA 1.760 57.871 56.048 0.105 0.000 1.327 223 H CB -0.937 28.887 29.762 0.105 0.000 1.383 223 H HN 0.596 nan 8.280 nan 0.000 0.508 224 F N 1.239 121.316 119.950 0.212 0.000 2.095 224 F HA -0.188 4.339 4.527 0.000 0.000 0.298 224 F C 2.277 178.178 175.800 0.169 0.000 1.104 224 F CA 1.162 59.279 58.000 0.195 0.000 1.232 224 F CB -0.418 38.731 39.000 0.248 0.000 0.987 224 F HN -0.016 nan 8.300 nan 0.000 0.475 225 L N -0.238 121.210 121.223 0.375 0.000 2.072 225 L HA -0.151 4.189 4.340 0.000 0.000 0.205 225 L C 2.534 179.452 176.870 0.080 0.000 1.079 225 L CA 1.236 56.214 54.840 0.229 0.000 0.752 225 L CB -0.668 41.566 42.059 0.292 0.000 0.906 225 L HN 0.048 nan 8.230 nan 0.000 0.436 226 R N 0.872 121.427 120.500 0.091 0.000 2.152 226 R HA -0.134 4.206 4.340 0.000 0.000 0.232 226 R C 2.340 178.648 176.300 0.012 0.000 1.117 226 R CA 1.538 57.668 56.100 0.050 0.000 0.981 226 R CB -0.673 29.664 30.300 0.062 0.000 0.870 226 R HN 0.425 nan 8.270 nan 0.000 0.451 227 S N -1.224 114.471 115.700 -0.009 0.000 2.603 227 S HA 0.082 4.552 4.470 0.000 0.000 0.229 227 S C 1.342 175.877 174.600 -0.109 0.000 0.972 227 S CA 0.682 58.845 58.200 -0.062 0.000 0.935 227 S CB -0.273 62.879 63.200 -0.081 0.000 0.769 227 S HN 0.603 nan 8.310 nan 0.000 0.536 228 G N 0.598 109.335 108.800 -0.105 0.000 2.157 228 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 228 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 228 G C 0.145 174.943 174.900 -0.170 0.000 0.979 228 G CA 0.039 45.076 45.100 -0.105 0.000 0.650 228 G HN 0.616 nan 8.290 nan 0.000 0.529 229 R N -0.434 119.871 120.500 -0.325 0.000 2.543 229 R HA 0.689 5.029 4.340 0.000 0.000 0.268 229 R C 0.577 176.724 176.300 -0.255 0.000 1.067 229 R CA 0.073 55.895 56.100 -0.462 0.000 1.142 229 R CB 1.586 31.260 30.300 -1.042 0.000 1.110 229 R HN 0.626 nan 8.270 nan 0.000 0.549 230 V N -1.197 118.671 119.914 -0.076 0.000 3.074 230 V HA 0.342 4.462 4.120 0.000 0.000 0.314 230 V C 1.148 177.337 176.094 0.158 0.000 1.117 230 V CA -1.021 61.311 62.300 0.053 0.000 1.014 230 V CB 1.513 33.236 31.823 -0.167 0.000 1.057 230 V HN 1.113 nan 8.190 nan 0.000 0.438 231 W N 0.899 122.071 121.300 -0.213 0.000 2.364 231 W HA -0.086 4.575 4.660 0.000 0.000 0.281 231 W C 1.505 177.979 176.519 -0.076 0.000 1.219 231 W CA 1.219 58.280 57.345 -0.472 0.000 1.220 231 W CB -0.614 28.043 29.460 -1.337 0.000 1.127 231 W HN 0.670 nan 8.180 nan 0.000 0.556 232 R N 0.807 120.835 120.500 -0.787 0.000 2.189 232 R HA -0.057 4.283 4.340 0.000 0.000 0.218 232 R C 0.010 176.282 176.300 -0.046 0.000 1.074 232 R CA 0.846 56.602 56.100 -0.574 0.000 0.991 232 R CB -0.457 29.323 30.300 -0.867 0.000 0.883 232 R HN -0.035 nan 8.270 nan 0.000 0.457 233 D N 0.808 121.229 120.400 0.034 0.000 2.346 233 D HA 0.082 4.722 4.640 0.000 0.000 0.267 233 D C 1.019 177.474 176.300 0.259 0.000 1.320 233 D CA 0.922 54.997 54.000 0.125 0.000 0.951 233 D CB 0.752 41.599 40.800 0.080 0.000 1.079 233 D HN 0.433 nan 8.370 nan 0.000 0.509 234 G N 2.561 111.483 108.800 0.202 0.000 2.157 234 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 234 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 234 G C 0.907 175.947 174.900 0.233 0.000 0.982 234 G CA 0.102 45.324 45.100 0.204 0.000 0.650 234 G HN 0.560 nan 8.290 nan 0.000 0.527 235 W N 1.240 122.601 121.300 0.101 0.000 2.379 235 W HA -0.044 4.616 4.660 0.000 0.000 0.307 235 W C 1.966 178.543 176.519 0.097 0.000 1.200 235 W CA 2.255 59.679 57.345 0.132 0.000 1.297 235 W CB -0.776 28.790 29.460 0.178 0.000 1.140 235 W HN 0.271 nan 8.180 nan 0.000 0.507 236 G N 1.005 109.955 108.800 0.251 0.000 2.514 236 G HA2 -0.418 3.542 3.960 0.000 0.000 0.217 236 G HA3 -0.418 3.542 3.960 0.000 0.000 0.217 236 G C 1.317 176.231 174.900 0.023 0.000 1.198 236 G CA 1.551 46.729 45.100 0.129 0.000 0.780 236 G HN 0.525 nan 8.290 nan 0.000 0.565 237 E N -0.311 119.909 120.200 0.033 0.000 2.338 237 E HA 0.018 4.368 4.350 0.000 0.000 0.197 237 E C 1.099 177.683 176.600 -0.028 0.000 1.007 237 E CA -0.362 56.044 56.400 0.010 0.000 0.849 237 E CB -0.222 29.497 29.700 0.031 0.000 0.774 237 E HN 0.275 nan 8.360 nan 0.000 0.506 238 L N 2.319 123.499 121.223 -0.072 0.000 2.499 238 L HA 0.183 4.523 4.340 0.000 0.000 0.273 238 L C -2.318 174.452 176.870 -0.166 0.000 1.195 238 L CA -1.658 53.106 54.840 -0.127 0.000 0.882 238 L CB 0.484 42.408 42.059 -0.226 0.000 1.133 238 L HN -0.020 nan 8.230 nan 0.000 0.483 239 P HA 0.127 nan 4.420 nan 0.000 0.272 239 P C -0.840 176.370 177.300 -0.150 0.000 1.223 239 P CA -0.361 62.683 63.100 -0.093 0.000 0.784 239 P CB 0.330 32.009 31.700 -0.034 0.000 0.923 240 T N 1.601 116.078 114.554 -0.128 0.000 2.902 240 T HA 0.071 4.422 4.350 0.000 0.000 0.301 240 T C 0.470 175.094 174.700 -0.127 0.000 1.012 240 T CA 0.464 62.478 62.100 -0.143 0.000 1.151 240 T CB -0.380 68.438 68.868 -0.084 0.000 0.946 240 T HN 0.191 nan 8.240 nan 0.000 0.542 241 S N 2.977 118.552 115.700 -0.208 0.000 3.170 241 S HA 0.258 4.728 4.470 0.000 0.000 0.257 241 S C 0.787 175.323 174.600 -0.107 0.000 1.284 241 S CA -0.949 57.096 58.200 -0.259 0.000 0.973 241 S CB -0.670 62.060 63.200 -0.783 0.000 1.330 241 S HN 0.821 nan 8.310 nan 0.000 0.493 242 C N 0.874 120.171 119.300 -0.006 0.000 2.050 242 C HA 0.675 5.135 4.460 0.000 0.000 0.222 242 C C 2.564 177.544 174.990 -0.018 0.000 2.975 242 C CA -0.098 58.914 59.018 -0.010 0.000 1.922 242 C CB -0.882 26.849 27.740 -0.014 0.000 2.650 242 C HN 0.617 nan 8.230 nan 0.000 0.318 243 G N 0.180 108.939 108.800 -0.068 0.000 2.469 243 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 243 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 243 G C 1.704 176.484 174.900 -0.200 0.000 1.150 243 G CA 1.558 46.546 45.100 -0.188 0.000 0.763 243 G HN 1.027 nan 8.290 nan 0.000 0.561 244 A N -0.004 122.818 122.820 0.003 0.000 1.877 244 A HA -0.045 4.275 4.320 0.000 0.000 0.216 244 A C 2.203 179.837 177.584 0.084 0.000 1.186 244 A CA 1.741 53.835 52.037 0.095 0.000 0.620 244 A CB -0.758 18.296 19.000 0.090 0.000 0.822 244 A HN 0.509 nan 8.150 nan 0.000 0.443 245 Y N 0.957 121.240 120.300 -0.028 0.000 2.128 245 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 245 Y C 2.275 178.160 175.900 -0.024 0.000 1.154 245 Y CA 2.446 60.541 58.100 -0.007 0.000 1.149 245 Y CB -0.208 38.241 38.460 -0.018 0.000 0.976 245 Y HN 0.277 nan 8.280 nan 0.000 0.505 246 K N -0.995 119.428 120.400 0.037 0.000 2.103 246 K HA -0.222 4.098 4.320 0.000 0.000 0.207 246 K C 1.899 178.406 176.600 -0.154 0.000 1.048 246 K CA 1.498 57.708 56.287 -0.128 0.000 0.930 246 K CB -0.415 31.930 32.500 -0.258 0.000 0.716 246 K HN 0.442 nan 8.250 nan 0.000 0.444 247 H N 0.665 119.689 119.070 -0.076 0.000 2.290 247 H HA -0.107 4.449 4.556 0.000 0.000 0.298 247 H C 2.282 177.563 175.328 -0.079 0.000 1.087 247 H CA 1.695 57.701 56.048 -0.070 0.000 1.291 247 H CB -0.158 29.575 29.762 -0.048 0.000 1.369 247 H HN 0.098 nan 8.280 nan 0.000 0.492 248 R N 1.000 121.520 120.500 0.034 0.000 2.096 248 R HA -0.034 4.306 4.340 0.000 0.000 0.235 248 R C 2.299 178.608 176.300 0.015 0.000 1.127 248 R CA 1.351 57.440 56.100 -0.018 0.000 0.968 248 R CB -0.424 29.831 30.300 -0.075 0.000 0.861 248 R HN 0.249 nan 8.270 nan 0.000 0.440 249 A N -0.505 122.270 122.820 -0.075 0.000 2.172 249 A HA -0.089 4.231 4.320 0.000 0.000 0.216 249 A C 1.847 179.396 177.584 -0.058 0.000 1.154 249 A CA 1.571 53.562 52.037 -0.076 0.000 0.701 249 A CB -0.677 18.124 19.000 -0.331 0.000 0.789 249 A HN 0.603 nan 8.150 nan 0.000 0.465 250 T N -3.057 111.477 114.554 -0.034 0.000 3.086 250 T HA 0.185 4.535 4.350 0.000 0.000 0.250 250 T C 0.615 175.317 174.700 0.003 0.000 1.074 250 T CA 0.042 62.129 62.100 -0.022 0.000 0.988 250 T CB -0.176 68.683 68.868 -0.015 0.000 0.988 250 T HN 0.463 nan 8.240 nan 0.000 0.530 251 Q N 1.403 121.217 119.800 0.023 0.000 2.279 251 Q HA 0.473 4.813 4.340 0.000 0.000 0.256 251 Q C -0.344 175.679 176.000 0.039 0.000 0.937 251 Q CA -0.800 55.014 55.803 0.019 0.000 0.933 251 Q CB 0.852 29.595 28.738 0.008 0.000 1.189 251 Q HN 0.315 nan 8.270 nan 0.000 0.417 252 M N 4.782 124.397 119.600 0.024 0.000 2.290 252 M HA -0.087 4.393 4.480 0.000 0.000 0.356 252 M C -0.440 175.889 176.300 0.050 0.000 1.448 252 M CA 1.264 56.587 55.300 0.039 0.000 0.993 252 M CB 0.102 32.713 32.600 0.018 0.000 1.934 252 M HN 0.840 nan 8.290 nan 0.000 0.461 253 D N 1.901 122.356 120.400 0.092 0.000 3.076 253 D HA -0.228 4.413 4.640 0.000 0.000 0.218 253 D C 0.835 177.148 176.300 0.023 0.000 1.156 253 D CA 1.081 55.122 54.000 0.069 0.000 0.921 253 D CB -1.491 39.325 40.800 0.026 0.000 1.113 253 D HN 0.799 nan 8.370 nan 0.000 0.418 254 A N -0.904 121.954 122.820 0.064 0.000 2.019 254 A HA 0.104 4.424 4.320 0.000 0.000 0.219 254 A C 0.780 178.251 177.584 -0.188 0.000 1.164 254 A CA 0.994 53.013 52.037 -0.031 0.000 0.644 254 A CB 0.029 19.060 19.000 0.052 0.000 0.805 254 A HN 0.203 nan 8.150 nan 0.000 0.449 255 F N -1.392 118.532 119.950 -0.044 0.000 2.579 255 F HA 0.561 5.088 4.527 0.000 0.000 0.324 255 F C 0.295 175.908 175.800 -0.311 0.000 1.058 255 F CA -0.751 57.207 58.000 -0.071 0.000 0.944 255 F CB 1.634 40.667 39.000 0.056 0.000 1.245 255 F HN 0.358 nan 8.300 nan 0.000 0.477 256 Q N -0.391 119.202 119.800 -0.345 0.000 2.648 256 Q HA 0.352 4.692 4.340 0.000 0.000 0.300 256 Q C -1.582 174.083 176.000 -0.558 0.000 0.954 256 Q CA -1.184 53.985 55.803 -1.056 0.000 0.757 256 Q CB 2.181 30.561 28.738 -0.597 0.000 1.482 256 Q HN 0.664 nan 8.270 nan 0.000 0.437 257 E N 1.256 121.180 120.200 -0.458 0.000 2.324 257 E HA 0.131 4.481 4.350 0.000 0.000 0.271 257 E C -0.789 175.843 176.600 0.054 0.000 1.028 257 E CA -0.307 56.151 56.400 0.097 0.000 0.890 257 E CB 0.698 30.567 29.700 0.280 0.000 1.004 257 E HN 0.292 nan 8.360 nan 0.000 0.431 258 R N 3.283 123.861 120.500 0.130 0.000 2.604 258 R HA 0.149 4.489 4.340 0.000 0.000 0.287 258 R C 1.171 177.494 176.300 0.039 0.000 0.970 258 R CA -0.242 55.901 56.100 0.072 0.000 0.946 258 R CB 1.573 31.924 30.300 0.085 0.000 1.127 258 R HN 0.582 nan 8.270 nan 0.000 0.473 259 V N 0.044 119.947 119.914 -0.017 0.000 2.216 259 V HA -0.040 4.080 4.120 0.000 0.000 0.243 259 V C 1.141 177.203 176.094 -0.053 0.000 1.044 259 V CA 1.726 63.980 62.300 -0.077 0.000 0.995 259 V CB -0.997 30.795 31.823 -0.051 0.000 0.633 259 V HN 0.772 nan 8.190 nan 0.000 0.446 260 S N 3.702 119.405 115.700 0.004 0.000 2.474 260 S HA 0.711 5.182 4.470 0.000 0.000 0.320 260 S C -1.782 172.882 174.600 0.106 0.000 1.067 260 S CA -1.621 56.606 58.200 0.046 0.000 1.127 260 S CB -0.323 62.893 63.200 0.027 0.000 0.971 260 S HN 0.610 nan 8.310 nan 0.000 0.472 261 P HA 0.258 nan 4.420 nan 0.000 0.275 261 P C -0.460 177.021 177.300 0.302 0.000 1.228 261 P CA -0.182 63.065 63.100 0.245 0.000 0.786 261 P CB 0.816 32.715 31.700 0.332 0.000 0.927 262 E N 0.502 120.847 120.200 0.241 0.000 2.349 262 E HA 0.053 4.403 4.350 0.000 0.000 0.262 262 E C 1.083 177.852 176.600 0.282 0.000 1.088 262 E CA -0.761 55.793 56.400 0.257 0.000 0.899 262 E CB 0.666 30.459 29.700 0.155 0.000 1.044 262 E HN 0.261 nan 8.360 nan 0.000 0.420 263 L N 2.454 123.853 121.223 0.293 0.000 2.051 263 L HA -0.153 4.187 4.340 0.000 0.000 0.214 263 L C 1.978 178.914 176.870 0.110 0.000 1.076 263 L CA 2.539 57.440 54.840 0.102 0.000 0.758 263 L CB -0.976 41.209 42.059 0.211 0.000 0.890 263 L HN 0.775 nan 8.230 nan 0.000 0.433 264 G N -1.544 107.347 108.800 0.151 0.000 2.527 264 G HA2 -0.237 3.724 3.960 0.000 0.000 0.219 264 G HA3 -0.237 3.724 3.960 0.000 0.000 0.219 264 G C 1.145 176.215 174.900 0.284 0.000 1.117 264 G CA 0.891 46.106 45.100 0.192 0.000 0.759 264 G HN 0.499 nan 8.290 nan 0.000 0.556 265 D N -0.246 120.299 120.400 0.241 0.000 2.350 265 D HA 0.042 4.682 4.640 0.000 0.000 0.213 265 D C 1.705 178.175 176.300 0.283 0.000 1.031 265 D CA 0.783 54.978 54.000 0.324 0.000 0.861 265 D CB 0.442 41.377 40.800 0.226 0.000 0.926 265 D HN 0.449 nan 8.370 nan 0.000 0.520 266 T N -2.593 112.047 114.554 0.143 0.000 2.910 266 T HA 0.372 4.722 4.350 0.000 0.000 0.279 266 T C 1.575 176.238 174.700 -0.061 0.000 0.989 266 T CA -0.704 61.387 62.100 -0.015 0.000 0.968 266 T CB 1.204 69.975 68.868 -0.162 0.000 1.135 266 T HN -0.182 nan 8.240 nan 0.000 0.562 267 L N -0.524 120.555 121.223 -0.240 0.000 2.201 267 L HA 0.059 4.400 4.340 0.000 0.000 0.212 267 L C 2.261 179.101 176.870 -0.049 0.000 1.105 267 L CA 0.996 55.702 54.840 -0.224 0.000 0.775 267 L CB -0.663 41.202 42.059 -0.324 0.000 0.913 267 L HN 0.573 nan 8.230 nan 0.000 0.440 268 F N 0.230 120.255 119.950 0.126 0.000 2.216 268 F HA -0.183 4.344 4.527 0.000 0.000 0.300 268 F C 2.562 178.534 175.800 0.287 0.000 1.085 268 F CA 0.930 59.081 58.000 0.250 0.000 1.326 268 F CB -1.034 38.078 39.000 0.187 0.000 1.027 268 F HN 0.027 nan 8.300 nan 0.000 0.497 269 A N 0.686 123.657 122.820 0.252 0.000 1.930 269 A HA -0.100 4.220 4.320 0.000 0.000 0.217 269 A C 2.094 179.489 177.584 -0.316 0.000 1.175 269 A CA 1.576 53.624 52.037 0.018 0.000 0.627 269 A CB -1.164 17.894 19.000 0.096 0.000 0.815 269 A HN 0.441 nan 8.150 nan 0.000 0.443 270 L N -4.030 116.982 121.223 -0.351 0.000 2.456 270 L HA 0.113 4.453 4.340 0.000 0.000 0.224 270 L C 1.591 178.121 176.870 -0.567 0.000 1.148 270 L CA 1.497 55.960 54.840 -0.629 0.000 0.825 270 L CB -1.018 40.843 42.059 -0.331 0.000 0.937 270 L HN 0.147 nan 8.230 nan 0.000 0.450 271 F N 0.189 120.067 119.950 -0.120 0.000 2.743 271 F HA 0.194 4.721 4.527 0.000 0.000 0.297 271 F C 1.667 177.489 175.800 0.038 0.000 1.131 271 F CA 0.147 58.115 58.000 -0.054 0.000 1.426 271 F CB -0.255 38.738 39.000 -0.011 0.000 1.116 271 F HN 0.016 nan 8.300 nan 0.000 0.583 272 K N 2.120 122.524 120.400 0.006 0.000 2.480 272 K HA 0.123 4.443 4.320 0.000 0.000 0.241 272 K C -0.576 175.928 176.600 -0.161 0.000 1.261 272 K CA 0.049 56.223 56.287 -0.188 0.000 1.193 272 K CB -0.587 31.413 32.500 -0.834 0.000 1.598 272 K HN 0.084 nan 8.250 nan 0.000 0.278 273 T N -0.696 113.826 114.554 -0.054 0.000 2.932 273 T HA 0.075 4.425 4.350 0.000 0.000 0.289 273 T C 0.846 175.539 174.700 -0.011 0.000 1.039 273 T CA -0.910 61.158 62.100 -0.053 0.000 1.024 273 T CB 1.762 70.608 68.868 -0.038 0.000 1.090 273 T HN 0.180 nan 8.240 nan 0.000 0.496 274 Q N 0.788 120.582 119.800 -0.009 0.000 2.112 274 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 274 Q C 2.084 178.090 176.000 0.011 0.000 0.987 274 Q CA 2.004 57.811 55.803 0.007 0.000 0.858 274 Q CB -0.472 28.269 28.738 0.004 0.000 0.905 274 Q HN 0.874 nan 8.270 nan 0.000 0.420 275 E N -0.839 119.360 120.200 -0.003 0.000 2.233 275 E HA -0.173 4.177 4.350 0.000 0.000 0.199 275 E C 0.986 177.563 176.600 -0.039 0.000 1.004 275 E CA 1.308 57.699 56.400 -0.016 0.000 0.819 275 E CB -0.059 29.623 29.700 -0.030 0.000 0.738 275 E HN 0.467 nan 8.360 nan 0.000 0.478 276 L N -0.017 121.174 121.223 -0.053 0.000 2.693 276 L HA 0.271 4.612 4.340 0.000 0.000 0.235 276 L C 0.025 176.969 176.870 0.124 0.000 1.127 276 L CA -0.334 54.449 54.840 -0.095 0.000 0.914 276 L CB 0.250 42.171 42.059 -0.230 0.000 1.193 276 L HN 0.031 nan 8.230 nan 0.000 0.502 277 L N -0.471 120.811 121.223 0.098 0.000 2.334 277 L HA 0.381 4.721 4.340 0.000 0.000 0.270 277 L C -0.122 176.795 176.870 0.079 0.000 1.018 277 L CA -1.117 53.790 54.840 0.112 0.000 0.811 277 L CB 0.950 43.073 42.059 0.106 0.000 1.271 277 L HN -0.005 nan 8.230 nan 0.000 0.443 278 D N -0.883 119.556 120.400 0.066 0.000 2.398 278 D HA 0.018 4.658 4.640 0.000 0.000 0.264 278 D C 0.402 176.724 176.300 0.037 0.000 1.263 278 D CA -0.391 53.633 54.000 0.040 0.000 1.037 278 D CB 0.399 41.213 40.800 0.024 0.000 1.101 278 D HN 0.444 nan 8.370 nan 0.000 0.551 279 D N -1.053 119.363 120.400 0.026 0.000 2.123 279 D HA -0.164 4.476 4.640 0.000 0.000 0.196 279 D C 2.035 178.351 176.300 0.026 0.000 0.992 279 D CA 2.457 56.471 54.000 0.022 0.000 0.833 279 D CB -0.747 40.062 40.800 0.016 0.000 0.954 279 D HN 0.565 nan 8.370 nan 0.000 0.455 280 R N 0.621 121.139 120.500 0.029 0.000 2.328 280 R HA 0.330 4.670 4.340 0.000 0.000 0.200 280 R C 1.732 178.059 176.300 0.044 0.000 0.983 280 R CA 1.132 57.251 56.100 0.032 0.000 1.062 280 R CB -1.273 29.044 30.300 0.030 0.000 0.956 280 R HN 0.384 nan 8.270 nan 0.000 0.479 281 G N -1.446 107.385 108.800 0.051 0.000 2.157 281 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 281 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 281 G C 0.192 175.159 174.900 0.111 0.000 0.979 281 G CA 0.225 45.365 45.100 0.066 0.000 0.650 281 G HN 0.781 nan 8.290 nan 0.000 0.529 282 V N 1.951 121.930 119.914 0.109 0.000 2.407 282 V HA 0.511 4.631 4.120 0.000 0.000 0.278 282 V C 1.259 177.441 176.094 0.147 0.000 1.037 282 V CA -0.753 61.633 62.300 0.144 0.000 0.900 282 V CB 1.688 33.569 31.823 0.096 0.000 0.983 282 V HN 0.438 nan 8.190 nan 0.000 0.459 283 I N 5.301 126.004 120.570 0.222 0.000 2.845 283 I HA 0.018 4.188 4.170 0.000 0.000 0.296 283 I C 0.307 176.463 176.117 0.064 0.000 1.216 283 I CA 0.130 61.538 61.300 0.180 0.000 1.438 283 I CB 0.323 38.434 38.000 0.185 0.000 1.342 283 I HN 0.515 nan 8.210 nan 0.000 0.577 284 L N 7.866 129.120 121.223 0.051 0.000 2.483 284 L HA 0.020 4.360 4.340 0.000 0.000 0.276 284 L C 1.534 178.243 176.870 -0.269 0.000 1.213 284 L CA -0.230 54.533 54.840 -0.129 0.000 0.843 284 L CB 0.222 42.137 42.059 -0.241 0.000 1.107 284 L HN 0.695 nan 8.230 nan 0.000 0.487 285 E N 1.589 121.553 120.200 -0.393 0.000 2.110 285 E HA -0.161 4.189 4.350 0.000 0.000 0.193 285 E C 1.922 177.862 176.600 -1.099 0.000 0.988 285 E CA 0.906 56.946 56.400 -0.600 0.000 0.804 285 E CB 0.028 29.383 29.700 -0.575 0.000 0.745 285 E HN 0.598 nan 8.360 nan 0.000 0.458 286 V N 1.531 120.808 119.914 -1.062 0.000 2.490 286 V HA -0.222 3.898 4.120 0.000 0.000 0.250 286 V C 2.009 177.802 176.094 -0.502 0.000 1.061 286 V CA 1.767 63.495 62.300 -0.953 0.000 1.064 286 V CB -0.347 31.054 31.823 -0.704 0.000 0.670 286 V HN 0.286 nan 8.190 nan 0.000 0.461 287 H N 0.116 118.993 119.070 -0.321 0.000 2.403 287 H HA 0.168 4.724 4.556 0.000 0.000 0.298 287 H C 2.358 177.481 175.328 -0.342 0.000 1.059 287 H CA 1.275 57.166 56.048 -0.263 0.000 1.363 287 H CB -0.706 28.937 29.762 -0.199 0.000 1.410 287 H HN 0.537 nan 8.280 nan 0.000 0.528 288 A N 1.435 124.122 122.820 -0.222 0.000 1.908 288 A HA -0.187 4.133 4.320 0.000 0.000 0.218 288 A C 1.988 179.598 177.584 0.044 0.000 1.181 288 A CA 1.427 53.358 52.037 -0.177 0.000 0.627 288 A CB -0.950 18.088 19.000 0.063 0.000 0.818 288 A HN 0.342 nan 8.150 nan 0.000 0.445 289 W N -0.360 120.892 121.300 -0.080 0.000 2.338 289 W HA -0.082 4.579 4.660 0.000 0.000 0.304 289 W C 2.799 179.249 176.519 -0.115 0.000 1.212 289 W CA 0.690 57.997 57.345 -0.064 0.000 1.264 289 W CB -1.383 28.041 29.460 -0.060 0.000 1.142 289 W HN 0.449 nan 8.180 nan 0.000 0.512 290 A N 0.183 123.030 122.820 0.043 0.000 1.933 290 A HA -0.151 4.169 4.320 0.000 0.000 0.218 290 A C 2.155 179.596 177.584 -0.239 0.000 1.175 290 A CA 1.749 53.728 52.037 -0.096 0.000 0.628 290 A CB -0.988 17.924 19.000 -0.147 0.000 0.814 290 A HN 0.273 nan 8.150 nan 0.000 0.444 291 L N -0.693 120.278 121.223 -0.419 0.000 2.109 291 L HA -0.130 4.210 4.340 0.000 0.000 0.207 291 L C 1.937 178.678 176.870 -0.216 0.000 1.086 291 L CA 1.112 55.599 54.840 -0.587 0.000 0.760 291 L CB -0.737 40.435 42.059 -1.478 0.000 0.910 291 L HN 0.239 nan 8.230 nan 0.000 0.437 292 D N 0.786 121.208 120.400 0.038 0.000 2.117 292 D HA -0.163 4.477 4.640 0.000 0.000 0.197 292 D C 2.279 178.645 176.300 0.110 0.000 0.987 292 D CA 1.596 55.726 54.000 0.217 0.000 0.829 292 D CB -0.035 40.893 40.800 0.214 0.000 0.961 292 D HN 0.311 nan 8.370 nan 0.000 0.460 293 A N 0.895 123.744 122.820 0.049 0.000 1.877 293 A HA -0.146 4.175 4.320 0.000 0.000 0.216 293 A C 2.187 179.789 177.584 0.031 0.000 1.186 293 A CA 1.133 53.185 52.037 0.025 0.000 0.620 293 A CB -0.821 18.179 19.000 0.001 0.000 0.822 293 A HN 0.247 nan 8.150 nan 0.000 0.443 294 L N -0.603 120.627 121.223 0.013 0.000 2.042 294 L HA -0.177 4.163 4.340 0.000 0.000 0.210 294 L C 2.509 179.461 176.870 0.136 0.000 1.076 294 L CA 2.706 57.564 54.840 0.029 0.000 0.749 294 L CB -0.480 41.561 42.059 -0.031 0.000 0.893 294 L HN 0.556 nan 8.230 nan 0.000 0.432 295 M N -1.537 118.227 119.600 0.272 0.000 2.080 295 M HA -0.220 4.260 4.480 0.000 0.000 0.260 295 M C 2.126 178.543 176.300 0.195 0.000 1.068 295 M CA 2.144 57.660 55.300 0.359 0.000 1.109 295 M CB -0.246 32.580 32.600 0.375 0.000 1.342 295 M HN 0.401 nan 8.290 nan 0.000 0.405 296 L N 0.557 121.857 121.223 0.128 0.000 2.093 296 L HA -0.145 4.195 4.340 0.000 0.000 0.208 296 L C 1.975 178.881 176.870 0.061 0.000 1.085 296 L CA 1.931 56.819 54.840 0.080 0.000 0.755 296 L CB -0.530 41.560 42.059 0.052 0.000 0.904 296 L HN 0.242 nan 8.230 nan 0.000 0.435 297 K N -0.786 119.643 120.400 0.049 0.000 2.283 297 K HA -0.045 4.275 4.320 0.000 0.000 0.202 297 K C 1.848 178.457 176.600 0.014 0.000 1.048 297 K CA 1.156 57.460 56.287 0.028 0.000 0.948 297 K CB -0.140 32.365 32.500 0.008 0.000 0.742 297 K HN 0.354 nan 8.250 nan 0.000 0.458 298 L N -0.218 121.015 121.223 0.017 0.000 2.509 298 L HA 0.002 4.342 4.340 0.000 0.000 0.222 298 L C 2.832 179.703 176.870 0.003 0.000 1.123 298 L CA 0.223 55.050 54.840 -0.023 0.000 0.856 298 L CB -0.515 41.530 42.059 -0.024 0.000 0.985 298 L HN 0.127 nan 8.230 nan 0.000 0.456 299 R N 0.566 121.092 120.500 0.043 0.000 2.103 299 R HA -0.174 4.166 4.340 0.000 0.000 0.242 299 R C 1.571 177.893 176.300 0.037 0.000 1.142 299 R CA 2.094 58.225 56.100 0.052 0.000 0.960 299 R CB -1.472 28.863 30.300 0.059 0.000 0.858 299 R HN 0.409 nan 8.270 nan 0.000 0.439 300 N N 0.259 118.979 118.700 0.035 0.000 2.370 300 N HA 0.125 4.865 4.740 0.000 0.000 0.198 300 N C -0.675 174.855 175.510 0.034 0.000 1.156 300 N CA 0.169 53.245 53.050 0.043 0.000 0.839 300 N CB 0.213 38.737 38.487 0.063 0.000 0.989 300 N HN 0.417 nan 8.380 nan 0.000 0.468 301 L N 1.161 122.381 121.223 -0.005 0.000 2.259 301 L HA 0.223 4.563 4.340 0.000 0.000 0.288 301 L C 0.502 177.370 176.870 -0.004 0.000 1.051 301 L CA -0.386 54.441 54.840 -0.022 0.000 0.824 301 L CB 0.510 42.485 42.059 -0.140 0.000 1.206 301 L HN -0.054 nan 8.230 nan 0.000 0.429 302 N N 2.212 120.944 118.700 0.052 0.000 2.438 302 N HA 0.135 4.875 4.740 0.000 0.000 0.267 302 N C -0.662 174.819 175.510 -0.049 0.000 1.222 302 N CA -0.221 52.841 53.050 0.021 0.000 0.930 302 N CB 1.004 39.605 38.487 0.189 0.000 1.083 302 N HN 0.277 nan 8.380 nan 0.000 0.476 303 V N 5.305 125.052 119.914 -0.277 0.000 2.481 303 V HA 0.587 4.707 4.120 0.000 0.000 0.286 303 V C -1.042 174.713 176.094 -0.567 0.000 1.042 303 V CA -0.135 62.009 62.300 -0.260 0.000 0.928 303 V CB 0.459 32.128 31.823 -0.257 0.000 0.986 303 V HN 0.525 nan 8.190 nan 0.000 0.462 304 F N 3.256 123.247 119.950 0.069 0.000 2.626 304 F HA 0.726 5.253 4.527 0.000 0.000 0.311 304 F C 0.121 175.976 175.800 0.090 0.000 1.088 304 F CA -0.543 57.517 58.000 0.099 0.000 0.949 304 F CB 2.387 41.438 39.000 0.084 0.000 1.322 304 F HN 0.539 nan 8.300 nan 0.000 0.461 305 S N 0.775 116.649 115.700 0.289 0.000 2.542 305 S HA 0.951 5.421 4.470 0.000 0.000 0.293 305 S C -1.198 173.504 174.600 0.170 0.000 1.089 305 S CA -0.750 57.569 58.200 0.197 0.000 0.961 305 S CB 1.919 65.233 63.200 0.190 0.000 1.062 305 S HN 1.081 nan 8.310 nan 0.000 0.483 306 A N 1.529 124.415 122.820 0.110 0.000 2.353 306 A HA 0.631 4.952 4.320 0.000 0.000 0.299 306 A C -0.843 176.768 177.584 0.045 0.000 1.089 306 A CA -0.693 51.389 52.037 0.075 0.000 0.736 306 A CB 0.845 19.879 19.000 0.056 0.000 1.195 306 A HN 0.949 nan 8.150 nan 0.000 0.447 307 D N 2.161 122.589 120.400 0.047 0.000 2.351 307 D HA 0.339 4.979 4.640 0.000 0.000 0.251 307 D C 0.226 176.533 176.300 0.011 0.000 1.137 307 D CA -0.026 53.992 54.000 0.030 0.000 0.879 307 D CB 0.501 41.325 40.800 0.041 0.000 1.181 307 D HN 0.389 nan 8.370 nan 0.000 0.448 308 L N 3.550 124.768 121.223 -0.009 0.000 2.928 308 L HA 0.108 4.448 4.340 0.000 0.000 0.246 308 L C 1.664 178.527 176.870 -0.011 0.000 1.239 308 L CA -0.169 54.662 54.840 -0.015 0.000 1.035 308 L CB -0.160 41.878 42.059 -0.034 0.000 1.360 308 L HN 0.501 nan 8.230 nan 0.000 0.529 309 S N -1.206 114.494 115.700 -0.000 0.000 2.474 309 S HA -0.017 4.453 4.470 0.000 0.000 0.235 309 S C 1.280 175.884 174.600 0.005 0.000 0.997 309 S CA 0.403 58.606 58.200 0.005 0.000 0.949 309 S CB -0.228 62.980 63.200 0.013 0.000 0.766 309 S HN 0.385 nan 8.310 nan 0.000 0.517 310 G N 1.740 110.542 108.800 0.004 0.000 2.570 310 G HA2 0.418 4.378 3.960 0.000 0.000 0.276 310 G HA3 0.418 4.378 3.960 0.000 0.000 0.276 310 G C 0.207 175.107 174.900 0.000 0.000 1.346 310 G CA -0.037 45.065 45.100 0.003 0.000 1.034 310 G HN 0.517 nan 8.290 nan 0.000 0.512 311 T N -1.720 112.834 114.554 -0.001 0.000 2.766 311 T HA 0.251 4.601 4.350 0.000 0.000 0.295 311 T C -1.525 173.170 174.700 -0.008 0.000 1.024 311 T CA -0.831 61.267 62.100 -0.003 0.000 1.018 311 T CB 1.256 70.122 68.868 -0.003 0.000 1.002 311 T HN 0.154 nan 8.240 nan 0.000 0.532 312 P HA -0.116 nan 4.420 nan 0.000 0.216 312 P C 2.080 179.366 177.300 -0.022 0.000 1.153 312 P CA 2.131 65.219 63.100 -0.019 0.000 0.858 312 P CB -0.226 31.461 31.700 -0.023 0.000 0.789 313 R N 0.253 120.742 120.500 -0.019 0.000 2.075 313 R HA -0.177 4.163 4.340 0.000 0.000 0.232 313 R C 2.223 178.514 176.300 -0.015 0.000 1.126 313 R CA 2.019 58.108 56.100 -0.019 0.000 0.963 313 R CB -2.171 28.119 30.300 -0.015 0.000 0.858 313 R HN 0.370 nan 8.270 nan 0.000 0.435 314 Q N -0.494 119.300 119.800 -0.010 0.000 2.124 314 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 314 Q C 2.530 178.526 176.000 -0.007 0.000 0.977 314 Q CA 1.478 57.277 55.803 -0.006 0.000 0.850 314 Q CB -0.485 28.252 28.738 -0.002 0.000 0.901 314 Q HN 0.671 nan 8.270 nan 0.000 0.429 315 C N 0.338 119.632 119.300 -0.009 0.000 2.432 315 C HA -0.134 4.326 4.460 0.000 0.000 0.277 315 C C 2.910 177.893 174.990 -0.012 0.000 1.249 315 C CA 0.910 59.923 59.018 -0.009 0.000 1.725 315 C CB -1.121 26.611 27.740 -0.013 0.000 2.028 315 C HN 0.649 nan 8.230 nan 0.000 0.477 316 A N 0.346 123.154 122.820 -0.021 0.000 1.933 316 A HA 0.057 4.377 4.320 0.000 0.000 0.218 316 A C 2.339 179.911 177.584 -0.021 0.000 1.175 316 A CA 2.064 54.086 52.037 -0.026 0.000 0.628 316 A CB -0.841 18.137 19.000 -0.037 0.000 0.814 316 A HN 0.589 nan 8.150 nan 0.000 0.444 317 A N -0.519 122.291 122.820 -0.017 0.000 1.902 317 A HA -0.000 4.320 4.320 0.000 0.000 0.217 317 A C 2.227 179.803 177.584 -0.012 0.000 1.181 317 A CA 1.739 53.768 52.037 -0.014 0.000 0.623 317 A CB -0.953 18.041 19.000 -0.010 0.000 0.818 317 A HN 0.374 nan 8.150 nan 0.000 0.443 318 V N -0.241 119.669 119.914 -0.006 0.000 2.255 318 V HA -0.269 3.851 4.120 0.000 0.000 0.247 318 V C 2.599 178.688 176.094 -0.009 0.000 1.051 318 V CA 2.202 64.502 62.300 -0.000 0.000 1.018 318 V CB -0.844 30.985 31.823 0.009 0.000 0.641 318 V HN 0.392 nan 8.190 nan 0.000 0.445 319 V N -0.318 119.588 119.914 -0.013 0.000 2.343 319 V HA -0.274 3.846 4.120 0.000 0.000 0.247 319 V C 2.363 178.425 176.094 -0.053 0.000 1.051 319 V CA 2.129 64.412 62.300 -0.028 0.000 1.036 319 V CB -0.741 31.076 31.823 -0.011 0.000 0.654 319 V HN 0.598 nan 8.190 nan 0.000 0.451 320 E N 0.790 120.966 120.200 -0.040 0.000 2.153 320 E HA -0.186 4.164 4.350 0.000 0.000 0.194 320 E C 2.287 178.856 176.600 -0.051 0.000 0.988 320 E CA 1.499 57.872 56.400 -0.045 0.000 0.811 320 E CB -0.257 29.424 29.700 -0.031 0.000 0.746 320 E HN 0.741 nan 8.360 nan 0.000 0.466 321 S N 0.375 116.051 115.700 -0.041 0.000 2.507 321 S HA -0.072 4.398 4.470 0.000 0.000 0.235 321 S C 1.798 176.363 174.600 -0.059 0.000 0.988 321 S CA 0.566 58.746 58.200 -0.034 0.000 0.944 321 S CB -0.217 62.975 63.200 -0.013 0.000 0.762 321 S HN 0.196 nan 8.310 nan 0.000 0.526 322 L N 0.152 121.309 121.223 -0.111 0.000 2.418 322 L HA 0.211 4.551 4.340 0.000 0.000 0.218 322 L C 2.339 179.046 176.870 -0.271 0.000 1.125 322 L CA 0.217 54.919 54.840 -0.231 0.000 0.835 322 L CB -0.467 41.364 42.059 -0.381 0.000 0.953 322 L HN 0.289 nan 8.230 nan 0.000 0.454 323 L N 0.609 121.731 121.223 -0.169 0.000 2.013 323 L HA -0.195 4.145 4.340 0.000 0.000 0.212 323 L C -0.298 176.516 176.870 -0.092 0.000 1.073 323 L CA 1.762 56.524 54.840 -0.131 0.000 0.753 323 L CB -1.456 40.558 42.059 -0.075 0.000 0.890 323 L HN 0.253 nan 8.230 nan 0.000 0.432 324 P HA -0.109 nan 4.420 nan 0.000 0.234 324 P C 1.420 178.719 177.300 -0.001 0.000 1.167 324 P CA 1.104 64.191 63.100 -0.020 0.000 0.763 324 P CB 0.077 31.772 31.700 -0.008 0.000 0.835 325 L N -2.957 118.252 121.223 -0.025 0.000 2.529 325 L HA 0.173 4.513 4.340 0.000 0.000 0.223 325 L C 1.260 178.208 176.870 0.129 0.000 1.113 325 L CA 0.134 55.014 54.840 0.067 0.000 0.861 325 L CB -0.315 41.812 42.059 0.113 0.000 1.012 325 L HN 0.048 nan 8.230 nan 0.000 0.461 326 M N -0.484 119.114 119.600 -0.004 0.000 2.291 326 M HA 0.183 4.663 4.480 0.000 0.000 0.324 326 M C 0.452 176.807 176.300 0.091 0.000 1.148 326 M CA -0.153 55.176 55.300 0.049 0.000 1.104 326 M CB 1.594 34.136 32.600 -0.096 0.000 1.483 326 M HN -0.082 nan 8.290 nan 0.000 0.467 327 S N 1.365 117.140 115.700 0.126 0.000 2.549 327 S HA 0.224 4.694 4.470 0.000 0.000 0.283 327 S C -0.172 174.458 174.600 0.050 0.000 1.320 327 S CA -0.713 57.539 58.200 0.087 0.000 1.058 327 S CB 0.146 63.402 63.200 0.094 0.000 0.882 327 S HN 0.693 nan 8.310 nan 0.000 0.498 328 S N 1.655 117.380 115.700 0.042 0.000 2.568 328 S HA 0.808 5.278 4.470 0.000 0.000 0.302 328 S C -0.163 174.461 174.600 0.040 0.000 1.082 328 S CA -0.961 57.258 58.200 0.032 0.000 1.009 328 S CB 1.551 64.769 63.200 0.030 0.000 1.069 328 S HN 0.720 nan 8.310 nan 0.000 0.500 329 T N -0.519 114.062 114.554 0.045 0.000 2.940 329 T HA 0.690 5.041 4.350 0.000 0.000 0.288 329 T C -0.505 174.234 174.700 0.065 0.000 1.045 329 T CA -1.073 61.065 62.100 0.063 0.000 1.018 329 T CB 0.554 69.476 68.868 0.090 0.000 1.151 329 T HN 0.597 nan 8.240 nan 0.000 0.529 330 L N 2.103 123.365 121.223 0.065 0.000 2.276 330 L HA 0.606 4.946 4.340 0.000 0.000 0.286 330 L C 0.381 177.291 176.870 0.066 0.000 1.024 330 L CA -0.675 54.202 54.840 0.061 0.000 0.826 330 L CB 1.403 43.493 42.059 0.051 0.000 1.211 330 L HN 0.847 nan 8.230 nan 0.000 0.422 331 S N 1.396 117.138 115.700 0.070 0.000 2.689 331 S HA 0.583 5.053 4.470 0.000 0.000 0.306 331 S C -0.854 173.783 174.600 0.061 0.000 1.104 331 S CA -0.790 57.447 58.200 0.063 0.000 0.973 331 S CB 1.767 65.011 63.200 0.072 0.000 1.121 331 S HN 0.680 nan 8.310 nan 0.000 0.523 332 D N 0.695 121.128 120.400 0.055 0.000 2.432 332 D HA 0.233 4.873 4.640 0.000 0.000 0.258 332 D C 0.843 177.206 176.300 0.106 0.000 1.146 332 D CA -0.724 53.329 54.000 0.087 0.000 1.015 332 D CB -0.100 40.748 40.800 0.080 0.000 1.107 332 D HN 0.409 nan 8.370 nan 0.000 0.529 333 F N 0.254 120.213 119.950 0.015 0.000 2.095 333 F HA -0.163 4.364 4.527 0.000 0.000 0.298 333 F C 1.538 177.346 175.800 0.013 0.000 1.104 333 F CA 1.723 59.732 58.000 0.015 0.000 1.232 333 F CB -0.096 38.911 39.000 0.012 0.000 0.987 333 F HN 0.204 nan 8.300 nan 0.000 0.475 334 D N -0.459 120.023 120.400 0.136 0.000 2.144 334 D HA -0.142 4.498 4.640 0.000 0.000 0.199 334 D C 2.480 178.745 176.300 -0.059 0.000 0.984 334 D CA 1.528 55.551 54.000 0.037 0.000 0.834 334 D CB -0.417 40.433 40.800 0.083 0.000 0.955 334 D HN 0.233 nan 8.370 nan 0.000 0.465 335 S N 0.257 115.928 115.700 -0.047 0.000 2.368 335 S HA -0.109 4.361 4.470 0.000 0.000 0.224 335 S C 2.109 176.656 174.600 -0.088 0.000 1.029 335 S CA 1.024 59.181 58.200 -0.070 0.000 0.988 335 S CB -0.256 62.912 63.200 -0.053 0.000 0.838 335 S HN 0.365 nan 8.310 nan 0.000 0.462 336 A N 1.423 124.176 122.820 -0.111 0.000 1.940 336 A HA -0.098 4.222 4.320 0.000 0.000 0.219 336 A C 2.329 179.802 177.584 -0.184 0.000 1.176 336 A CA 1.908 53.868 52.037 -0.129 0.000 0.631 336 A CB -0.903 17.998 19.000 -0.164 0.000 0.814 336 A HN 0.435 nan 8.150 nan 0.000 0.446 337 S N -0.307 115.214 115.700 -0.298 0.000 2.368 337 S HA -0.044 4.426 4.470 0.000 0.000 0.225 337 S C 2.305 176.843 174.600 -0.103 0.000 1.030 337 S CA 1.179 59.230 58.200 -0.250 0.000 0.999 337 S CB -0.446 62.585 63.200 -0.281 0.000 0.844 337 S HN 0.809 nan 8.310 nan 0.000 0.459 338 A N 1.283 124.059 122.820 -0.074 0.000 1.933 338 A HA -0.010 4.310 4.320 0.000 0.000 0.218 338 A C 2.098 179.701 177.584 0.032 0.000 1.175 338 A CA 1.102 53.129 52.037 -0.017 0.000 0.628 338 A CB -0.690 18.280 19.000 -0.049 0.000 0.814 338 A HN 0.450 nan 8.150 nan 0.000 0.444 339 L N -0.729 120.505 121.223 0.019 0.000 2.017 339 L HA -0.209 4.131 4.340 0.000 0.000 0.208 339 L C 2.738 179.677 176.870 0.116 0.000 1.073 339 L CA 1.777 56.690 54.840 0.122 0.000 0.745 339 L CB -0.502 41.640 42.059 0.139 0.000 0.894 339 L HN 0.509 nan 8.230 nan 0.000 0.432 340 E N 0.585 120.792 120.200 0.013 0.000 2.085 340 E HA -0.247 4.103 4.350 0.000 0.000 0.194 340 E C 2.333 178.917 176.600 -0.026 0.000 0.994 340 E CA 1.380 57.759 56.400 -0.036 0.000 0.801 340 E CB 0.074 29.735 29.700 -0.064 0.000 0.743 340 E HN 0.433 nan 8.360 nan 0.000 0.453 341 R N -0.185 120.320 120.500 0.009 0.000 2.092 341 R HA -0.072 4.269 4.340 0.000 0.000 0.231 341 R C 2.434 178.774 176.300 0.067 0.000 1.119 341 R CA 0.980 57.096 56.100 0.027 0.000 0.970 341 R CB -0.268 30.056 30.300 0.040 0.000 0.864 341 R HN 0.132 nan 8.270 nan 0.000 0.440 342 A N 1.371 124.281 122.820 0.151 0.000 1.877 342 A HA -0.109 4.211 4.320 0.000 0.000 0.216 342 A C 2.380 180.090 177.584 0.210 0.000 1.186 342 A CA 1.686 53.881 52.037 0.263 0.000 0.620 342 A CB -0.608 18.663 19.000 0.450 0.000 0.822 342 A HN 0.381 nan 8.150 nan 0.000 0.443 343 A N -0.435 122.345 122.820 -0.067 0.000 1.933 343 A HA -0.148 4.172 4.320 0.000 0.000 0.218 343 A C 2.216 179.639 177.584 -0.269 0.000 1.175 343 A CA 1.843 53.477 52.037 -0.671 0.000 0.628 343 A CB -0.451 17.936 19.000 -1.022 0.000 0.814 343 A HN 0.549 nan 8.150 nan 0.000 0.444 344 R N -0.862 119.558 120.500 -0.134 0.000 2.073 344 R HA -0.103 4.237 4.340 0.000 0.000 0.234 344 R C 2.247 178.528 176.300 -0.031 0.000 1.134 344 R CA 2.163 58.217 56.100 -0.076 0.000 0.952 344 R CB -0.685 29.586 30.300 -0.049 0.000 0.850 344 R HN 0.461 nan 8.270 nan 0.000 0.433 345 T N 0.229 114.790 114.554 0.012 0.000 2.708 345 T HA -0.168 4.182 4.350 0.000 0.000 0.266 345 T C 1.405 176.141 174.700 0.060 0.000 1.037 345 T CA 1.639 63.758 62.100 0.032 0.000 1.146 345 T CB -0.367 68.529 68.868 0.048 0.000 0.865 345 T HN 0.234 nan 8.240 nan 0.000 0.435 346 F N 2.089 122.007 119.950 -0.054 0.000 2.134 346 F HA -0.113 4.414 4.527 0.000 0.000 0.299 346 F C 2.455 178.202 175.800 -0.088 0.000 1.097 346 F CA 1.000 58.974 58.000 -0.042 0.000 1.264 346 F CB -0.146 38.897 39.000 0.071 0.000 1.001 346 F HN 0.111 nan 8.300 nan 0.000 0.479 347 N N 0.523 119.204 118.700 -0.033 0.000 2.069 347 N HA -0.212 4.528 4.740 0.000 0.000 0.191 347 N C 1.985 177.422 175.510 -0.121 0.000 1.031 347 N CA 1.397 54.387 53.050 -0.101 0.000 0.852 347 N CB -0.564 37.877 38.487 -0.076 0.000 1.018 347 N HN 0.369 nan 8.380 nan 0.000 0.423 348 A N 1.717 124.482 122.820 -0.092 0.000 1.851 348 A HA -0.169 4.151 4.320 0.000 0.000 0.216 348 A C 2.003 179.515 177.584 -0.120 0.000 1.195 348 A CA 1.510 53.495 52.037 -0.086 0.000 0.622 348 A CB -0.567 18.397 19.000 -0.060 0.000 0.831 348 A HN 0.359 nan 8.150 nan 0.000 0.444 349 E N -1.039 119.072 120.200 -0.148 0.000 2.285 349 E HA -0.023 4.327 4.350 0.000 0.000 0.194 349 E C 1.364 177.816 176.600 -0.246 0.000 0.997 349 E CA 0.598 56.896 56.400 -0.170 0.000 0.845 349 E CB -0.076 29.544 29.700 -0.134 0.000 0.782 349 E HN 0.473 nan 8.360 nan 0.000 0.491 350 M N -0.713 118.667 119.600 -0.367 0.000 2.495 350 M HA 0.152 4.632 4.480 0.000 0.000 0.237 350 M C 1.069 177.216 176.300 -0.254 0.000 1.131 350 M CA 0.481 55.527 55.300 -0.423 0.000 1.032 350 M CB 0.313 32.444 32.600 -0.781 0.000 1.513 350 M HN 0.195 nan 8.290 nan 0.000 0.488 351 G N 1.288 109.981 108.800 -0.178 0.000 2.182 351 G HA2 -0.153 3.808 3.960 0.000 0.000 0.248 351 G HA3 -0.153 3.808 3.960 0.000 0.000 0.248 351 G C 0.561 175.414 174.900 -0.078 0.000 1.042 351 G CA 0.422 45.459 45.100 -0.105 0.000 0.775 351 G HN 0.807 nan 8.290 nan 0.000 0.501 352 V N 0.000 119.856 119.914 -0.097 0.000 2.409 352 V HA 0.000 4.120 4.120 0.000 0.000 0.244 352 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 352 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556