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 2zcl_1_P DATA FIRST_RESID 16 DATA SEQUENCE IVGGWEcEKH SQPWQVLVAS RGRAXVcGGV LVHPQWVLTA AHcIRNKSVI DATA SEQUENCE LLGRHSLFXH PEDTGQVFQV SHSFPHPLYP GDDSSHDLML LRLSEPAELT DATA SEQUENCE DAVKVMDLPT XXQEPALGTT cYASGWGSIE PEEFLTPKKL QcVDLHVISN DATA SEQUENCE DVcAQVHPQK VTKFMLcAGR GGKSTcSGDS GGPLVcNGXX XXVLQGITSW DATA SEQUENCE GSEPcALERP SLYTKVVHYR KWIKDTIVAN P 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.068 176.117 -0.082 0.000 1.063 16 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 16 I CB 0.000 37.904 38.000 -0.160 0.000 1.214 17 V N 4.968 124.851 119.914 -0.051 0.000 2.607 17 V HA 0.833 4.954 4.120 0.001 0.000 0.289 17 V C 1.233 177.314 176.094 -0.022 0.000 1.053 17 V CA 1.448 63.729 62.300 -0.032 0.000 0.996 17 V CB 1.410 33.224 31.823 -0.015 0.000 0.995 17 V HN 1.211 nan 8.190 nan 0.000 0.476 18 G N 3.560 112.361 108.800 0.001 0.000 2.143 18 G HA2 -0.145 3.816 3.960 0.001 0.000 0.249 18 G HA3 -0.145 3.816 3.960 0.001 0.000 0.249 18 G C 0.610 175.551 174.900 0.067 0.000 0.981 18 G CA 0.397 45.518 45.100 0.035 0.000 0.665 18 G HN 1.697 nan 8.290 nan 0.000 0.528 19 G N -0.777 108.023 108.800 -0.000 0.000 2.508 19 G HA2 0.696 4.656 3.960 0.001 0.000 0.278 19 G HA3 0.696 4.656 3.960 0.001 0.000 0.278 19 G C 0.034 175.000 174.900 0.109 0.000 1.389 19 G CA -0.146 44.882 45.100 -0.120 0.000 1.050 19 G HN 1.388 nan 8.290 nan 0.000 0.522 20 W N -2.688 118.613 121.300 0.001 0.000 3.018 20 W HA 0.681 5.342 4.660 0.000 0.000 0.352 20 W C -0.634 175.883 176.519 -0.003 0.000 1.230 20 W CA -1.192 56.156 57.345 0.004 0.000 1.162 20 W CB 1.078 30.545 29.460 0.012 0.000 1.483 20 W HN 0.541 nan 8.180 nan 0.000 0.584 21 E N 1.269 121.633 120.200 0.274 0.000 2.223 21 E HA 0.301 4.651 4.350 0.001 0.000 0.282 21 E C -0.667 176.076 176.600 0.239 0.000 1.046 21 E CA -0.434 56.067 56.400 0.168 0.000 0.857 21 E CB 0.546 30.365 29.700 0.198 0.000 1.055 21 E HN 0.535 nan 8.360 nan 0.000 0.409 22 c N 5.532 124.183 118.600 0.085 0.000 2.632 22 c HA 0.085 4.655 4.570 0.001 0.000 0.415 22 c C 0.464 174.584 174.090 0.051 0.000 1.332 22 c CA -0.738 55.637 56.329 0.078 0.000 1.874 22 c CB -0.733 41.737 42.510 -0.066 0.000 2.596 22 c HN 0.675 nan 8.230 nan 0.000 0.590 23 E N 1.689 121.902 120.200 0.023 0.000 2.604 23 E HA -0.085 4.266 4.350 0.001 0.000 0.267 23 E C 0.018 176.460 176.600 -0.263 0.000 0.970 23 E CA 0.493 56.825 56.400 -0.115 0.000 0.956 23 E CB 0.485 30.110 29.700 -0.126 0.000 0.939 23 E HN 0.566 nan 8.360 nan 0.000 0.465 24 K N 1.487 121.653 120.400 -0.391 0.000 2.527 24 K HA -0.107 4.214 4.320 0.001 0.000 0.278 24 K C 0.321 176.579 176.600 -0.571 0.000 0.981 24 K CA 0.775 56.783 56.287 -0.465 0.000 1.009 24 K CB -0.028 32.272 32.500 -0.334 0.000 0.895 24 K HN 0.718 nan 8.250 nan 0.000 0.493 25 H N -0.447 118.527 119.070 -0.159 0.000 2.636 25 H HA -0.209 4.348 4.556 0.001 0.000 0.312 25 H C -0.010 175.222 175.328 -0.160 0.000 1.106 25 H CA 0.895 56.861 56.048 -0.137 0.000 1.139 25 H CB -2.112 27.596 29.762 -0.089 0.000 1.423 25 H HN 0.466 nan 8.280 nan 0.000 0.407 26 S N -1.525 114.002 115.700 -0.289 0.000 2.572 26 S HA 0.165 4.636 4.470 0.001 0.000 0.228 26 S C 0.712 175.098 174.600 -0.355 0.000 0.963 26 S CA -0.188 57.863 58.200 -0.247 0.000 0.939 26 S CB 0.543 63.628 63.200 -0.192 0.000 0.804 26 S HN 0.492 nan 8.310 nan 0.000 0.480 27 Q N 0.991 120.462 119.800 -0.547 0.000 2.507 27 Q HA 0.234 4.575 4.340 0.001 0.000 0.317 27 Q C -2.488 172.850 176.000 -1.103 0.000 0.798 27 Q CA -0.722 54.486 55.803 -0.991 0.000 1.063 27 Q CB 1.377 29.795 28.738 -0.533 0.000 1.410 27 Q HN 0.380 nan 8.270 nan 0.000 0.386 28 P HA -0.088 nan 4.420 nan 0.000 0.242 28 P C 0.693 177.833 177.300 -0.267 0.000 1.197 28 P CA 0.582 63.439 63.100 -0.405 0.000 0.765 28 P CB -0.219 31.382 31.700 -0.164 0.000 0.936 29 W N -1.153 120.187 121.300 0.065 0.000 2.737 29 W HA 0.261 4.921 4.660 -0.000 0.000 0.262 29 W C 0.714 177.283 176.519 0.083 0.000 1.282 29 W CA -0.377 57.010 57.345 0.070 0.000 1.386 29 W CB -1.493 28.001 29.460 0.058 0.000 1.099 29 W HN -0.243 nan 8.180 nan 0.000 0.621 30 Q N 2.104 121.809 119.800 -0.159 0.000 2.333 30 Q HA 0.159 4.500 4.340 0.001 0.000 0.299 30 Q C 0.169 176.262 176.000 0.154 0.000 1.067 30 Q CA 0.671 56.500 55.803 0.044 0.000 0.943 30 Q CB 1.496 30.170 28.738 -0.106 0.000 1.233 30 Q HN 0.292 nan 8.270 nan 0.000 0.401 31 V N 1.160 121.211 119.914 0.228 0.000 3.160 31 V HA 0.715 4.835 4.120 0.001 0.000 0.310 31 V C -1.359 174.920 176.094 0.309 0.000 1.181 31 V CA -1.105 61.342 62.300 0.245 0.000 1.047 31 V CB 2.470 34.404 31.823 0.185 0.000 1.068 31 V HN 0.695 nan 8.190 nan 0.000 0.441 32 L N 2.302 123.638 121.223 0.189 0.000 2.356 32 L HA 0.745 5.085 4.340 0.001 0.000 0.277 32 L C -1.112 175.777 176.870 0.032 0.000 0.996 32 L CA -0.713 54.180 54.840 0.088 0.000 0.822 32 L CB 1.884 43.804 42.059 -0.231 0.000 1.256 32 L HN 0.726 nan 8.230 nan 0.000 0.413 33 V N 4.505 124.448 119.914 0.049 0.000 2.370 33 V HA 0.701 4.821 4.120 0.001 0.000 0.279 33 V C 0.283 176.376 176.094 -0.002 0.000 1.029 33 V CA -0.385 61.931 62.300 0.027 0.000 0.870 33 V CB 1.082 32.927 31.823 0.038 0.000 0.984 33 V HN 0.829 nan 8.190 nan 0.000 0.451 34 A N 3.473 126.280 122.820 -0.022 0.000 2.365 34 A HA 0.799 5.119 4.320 0.001 0.000 0.318 34 A C 0.476 178.046 177.584 -0.024 0.000 1.091 34 A CA -0.091 51.925 52.037 -0.036 0.000 0.763 34 A CB 2.184 21.143 19.000 -0.069 0.000 1.248 34 A HN 0.686 nan 8.150 nan 0.000 0.442 35 S N 0.657 116.344 115.700 -0.022 0.000 2.566 35 S HA 0.146 4.616 4.470 0.001 0.000 0.166 35 S C 0.821 175.408 174.600 -0.021 0.000 0.811 35 S CA 0.017 58.206 58.200 -0.018 0.000 0.940 35 S CB -0.012 63.179 63.200 -0.014 0.000 0.768 35 S HN 0.643 nan 8.310 nan 0.000 0.534 36 R N 1.159 121.646 120.500 -0.022 0.000 4.394 36 R HA 0.277 4.618 4.340 0.001 0.000 0.257 36 R C 0.974 177.260 176.300 -0.024 0.000 1.727 36 R CA 0.546 56.633 56.100 -0.021 0.000 1.497 36 R CB -0.228 30.061 30.300 -0.019 0.000 1.406 36 R HN 0.768 nan 8.270 nan 0.000 0.745 37 G N 1.238 110.020 108.800 -0.029 0.000 2.284 37 G HA2 -0.369 3.591 3.960 0.001 0.000 0.261 37 G HA3 -0.369 3.591 3.960 0.001 0.000 0.261 37 G C 0.420 175.298 174.900 -0.037 0.000 0.997 37 G CA 0.341 45.420 45.100 -0.034 0.000 0.621 37 G HN 0.408 nan 8.290 nan 0.000 0.534 38 R N 1.224 121.705 120.500 -0.032 0.000 2.404 38 R HA 0.740 5.080 4.340 0.001 0.000 0.291 38 R C 0.950 177.228 176.300 -0.037 0.000 1.025 38 R CA 0.507 56.588 56.100 -0.031 0.000 0.991 38 R CB 0.766 31.048 30.300 -0.030 0.000 1.053 38 R HN 0.660 nan 8.270 nan 0.000 0.479 42 c N 0.639 119.285 118.600 0.076 0.000 3.213 42 c HA 0.917 5.488 4.570 0.001 0.000 0.319 42 c C 0.818 174.989 174.090 0.136 0.000 1.386 42 c CA -0.012 56.370 56.329 0.089 0.000 1.494 42 c CB 1.159 43.685 42.510 0.027 0.000 1.905 42 c HN 0.937 nan 8.230 nan 0.000 0.456 43 G N -0.433 108.453 108.800 0.144 0.000 2.613 43 G HA2 0.791 4.751 3.960 0.001 0.000 0.303 43 G HA3 0.791 4.751 3.960 0.001 0.000 0.303 43 G C -0.449 174.534 174.900 0.139 0.000 1.312 43 G CA 0.126 45.336 45.100 0.183 0.000 1.036 43 G HN 1.374 nan 8.290 nan 0.000 0.513 44 G N -2.582 106.315 108.800 0.162 0.000 2.523 44 G HA2 0.573 4.533 3.960 0.001 0.000 0.291 44 G HA3 0.573 4.533 3.960 0.001 0.000 0.291 44 G C -1.971 173.043 174.900 0.190 0.000 1.450 44 G CA -0.317 44.873 45.100 0.150 0.000 0.790 44 G HN 1.101 nan 8.290 nan 0.000 0.496 45 V N 0.236 120.265 119.914 0.192 0.000 2.789 45 V HA 0.598 4.718 4.120 0.001 0.000 0.311 45 V C -0.770 175.461 176.094 0.228 0.000 1.073 45 V CA -0.846 61.602 62.300 0.247 0.000 0.921 45 V CB 1.837 33.777 31.823 0.196 0.000 1.009 45 V HN 0.804 nan 8.190 nan 0.000 0.426 46 L N 5.480 126.867 121.223 0.274 0.000 2.261 46 L HA 0.450 4.790 4.340 0.001 0.000 0.289 46 L C 0.772 177.770 176.870 0.212 0.000 1.059 46 L CA 0.383 55.362 54.840 0.232 0.000 0.816 46 L CB 1.326 43.520 42.059 0.224 0.000 1.191 46 L HN 0.641 nan 8.230 nan 0.000 0.431 47 V N 1.761 121.796 119.914 0.203 0.000 3.644 47 V HA 0.379 4.499 4.120 0.001 0.000 0.267 47 V C 0.266 176.485 176.094 0.209 0.000 1.277 47 V CA 0.583 62.979 62.300 0.159 0.000 1.096 47 V CB -1.256 30.635 31.823 0.114 0.000 0.828 47 V HN 0.979 nan 8.190 nan 0.000 0.446 48 H N -1.166 117.978 119.070 0.123 0.000 3.081 48 H HA 0.356 4.912 4.556 0.001 0.000 0.322 48 H C -2.802 172.614 175.328 0.147 0.000 1.266 48 H CA -0.610 55.505 56.048 0.113 0.000 1.279 48 H CB 1.865 31.672 29.762 0.076 0.000 1.954 48 H HN -0.213 nan 8.280 nan 0.000 0.530 49 P HA -0.209 nan 4.420 nan 0.000 0.218 49 P C 0.810 178.118 177.300 0.014 0.000 1.146 49 P CA 1.358 64.421 63.100 -0.063 0.000 0.813 49 P CB 0.321 31.907 31.700 -0.189 0.000 0.778 50 Q N -2.035 117.912 119.800 0.245 0.000 2.246 50 Q HA 0.068 4.408 4.340 0.001 0.000 0.202 50 Q C -0.779 175.065 176.000 -0.261 0.000 0.883 50 Q CA -0.112 55.669 55.803 -0.037 0.000 0.952 50 Q CB 0.159 28.865 28.738 -0.054 0.000 1.078 50 Q HN 0.193 nan 8.270 nan 0.000 0.493 51 W N -0.424 120.935 121.300 0.098 0.000 3.042 51 W HA 0.426 5.086 4.660 0.000 0.000 0.337 51 W C -1.089 175.460 176.519 0.050 0.000 1.086 51 W CA -0.570 56.793 57.345 0.029 0.000 1.236 51 W CB 1.339 30.763 29.460 -0.059 0.000 1.381 51 W HN -0.344 nan 8.180 nan 0.000 0.472 52 V N 4.768 124.836 119.914 0.256 0.000 2.483 52 V HA 0.468 4.589 4.120 0.001 0.000 0.295 52 V C -0.747 175.476 176.094 0.215 0.000 1.035 52 V CA -0.997 61.426 62.300 0.206 0.000 0.896 52 V CB 1.619 33.527 31.823 0.142 0.000 0.986 52 V HN 0.339 nan 8.190 nan 0.000 0.447 53 L N 4.468 125.799 121.223 0.180 0.000 2.307 53 L HA 0.822 5.163 4.340 0.001 0.000 0.284 53 L C 0.005 176.948 176.870 0.121 0.000 1.023 53 L CA 0.987 55.921 54.840 0.156 0.000 0.810 53 L CB 1.748 43.887 42.059 0.133 0.000 1.231 53 L HN 0.860 nan 8.230 nan 0.000 0.423 54 T N 2.580 117.188 114.554 0.090 0.000 2.618 54 T HA 0.817 5.167 4.350 0.001 0.000 0.293 54 T C -1.164 173.510 174.700 -0.043 0.000 1.093 54 T CA 0.033 62.154 62.100 0.035 0.000 1.061 54 T CB 1.007 69.896 68.868 0.034 0.000 1.498 54 T HN 0.822 nan 8.240 nan 0.000 0.494 55 A N 0.204 122.942 122.820 -0.136 0.000 2.302 55 A HA 0.728 5.049 4.320 0.001 0.000 0.285 55 A C 1.358 178.746 177.584 -0.327 0.000 1.105 55 A CA 0.316 52.184 52.037 -0.283 0.000 0.816 55 A CB 0.222 18.932 19.000 -0.484 0.000 1.067 55 A HN 1.109 nan 8.150 nan 0.000 0.489 56 A N 0.376 122.950 122.820 -0.410 0.000 2.016 56 A HA -0.042 4.278 4.320 0.001 0.000 0.217 56 A C 1.638 179.071 177.584 -0.252 0.000 1.162 56 A CA 1.389 53.201 52.037 -0.375 0.000 0.662 56 A CB -0.817 17.774 19.000 -0.682 0.000 0.812 56 A HN 1.033 nan 8.150 nan 0.000 0.450 57 H N -2.001 116.940 119.070 -0.214 0.000 2.556 57 H HA 0.033 4.590 4.556 0.001 0.000 0.268 57 H C 0.751 176.083 175.328 0.006 0.000 0.996 57 H CA 0.942 56.978 56.048 -0.019 0.000 1.157 57 H CB -0.595 29.193 29.762 0.043 0.000 1.355 57 H HN 0.393 nan 8.280 nan 0.000 0.597 58 c N 1.729 120.180 118.600 -0.249 0.000 2.524 58 c HA 0.299 4.870 4.570 0.001 0.000 0.301 58 c C 1.219 175.288 174.090 -0.034 0.000 1.296 58 c CA -0.789 55.477 56.329 -0.106 0.000 1.683 58 c CB -2.080 40.345 42.510 -0.141 0.000 1.764 58 c HN 0.501 nan 8.230 nan 0.000 0.597 59 I N 2.516 123.081 120.570 -0.008 0.000 2.452 59 I HA 0.225 4.396 4.170 0.001 0.000 0.287 59 I C 0.205 176.324 176.117 0.004 0.000 1.079 59 I CA 0.661 61.960 61.300 -0.002 0.000 1.387 59 I CB 0.060 38.067 38.000 0.012 0.000 1.404 59 I HN 0.189 nan 8.210 nan 0.000 0.522 60 R N 4.904 125.399 120.500 -0.009 0.000 2.873 60 R HA 0.330 4.670 4.340 0.001 0.000 0.264 60 R C 0.672 176.961 176.300 -0.018 0.000 1.026 60 R CA -0.700 55.395 56.100 -0.008 0.000 1.002 60 R CB 0.868 31.163 30.300 -0.008 0.000 1.174 60 R HN 0.671 nan 8.270 nan 0.000 0.488 61 N N 0.593 119.285 118.700 -0.014 0.000 2.094 61 N HA -0.185 4.555 4.740 0.001 0.000 0.191 61 N C -0.192 175.304 175.510 -0.023 0.000 1.023 61 N CA 1.619 54.658 53.050 -0.018 0.000 0.857 61 N CB 0.147 38.627 38.487 -0.012 0.000 1.013 61 N HN 0.195 nan 8.380 nan 0.000 0.426 62 K N 0.148 120.537 120.400 -0.019 0.000 2.767 62 K HA 0.226 4.546 4.320 0.001 0.000 0.286 62 K C -1.773 174.820 176.600 -0.013 0.000 1.177 62 K CA -0.162 56.115 56.287 -0.016 0.000 1.078 62 K CB 0.929 33.422 32.500 -0.012 0.000 1.358 62 K HN -0.074 nan 8.250 nan 0.000 0.531 63 S N 0.781 116.474 115.700 -0.011 0.000 2.718 63 S HA 0.721 5.192 4.470 0.001 0.000 0.300 63 S C -0.634 173.967 174.600 0.002 0.000 1.117 63 S CA -0.715 57.481 58.200 -0.006 0.000 1.002 63 S CB 1.924 65.121 63.200 -0.004 0.000 1.092 63 S HN 0.435 nan 8.310 nan 0.000 0.542 64 V N -1.150 118.765 119.914 0.002 0.000 3.160 64 V HA 0.773 4.894 4.120 0.001 0.000 0.310 64 V C -1.527 174.579 176.094 0.020 0.000 1.181 64 V CA -0.890 61.419 62.300 0.014 0.000 1.047 64 V CB 1.551 33.370 31.823 -0.007 0.000 1.068 64 V HN 0.821 nan 8.190 nan 0.000 0.441 65 I N 2.513 123.112 120.570 0.048 0.000 2.499 65 I HA 0.482 4.652 4.170 0.001 0.000 0.288 65 I C -1.294 174.857 176.117 0.056 0.000 1.048 65 I CA -0.604 60.739 61.300 0.072 0.000 1.062 65 I CB 2.013 40.096 38.000 0.139 0.000 1.238 65 I HN 0.414 nan 8.210 nan 0.000 0.426 66 L N 7.337 128.566 121.223 0.010 0.000 2.307 66 L HA 0.683 5.024 4.340 0.001 0.000 0.284 66 L C -0.349 176.552 176.870 0.053 0.000 1.023 66 L CA -0.653 54.177 54.840 -0.018 0.000 0.810 66 L CB 1.195 43.183 42.059 -0.119 0.000 1.231 66 L HN 0.524 nan 8.230 nan 0.000 0.423 67 L N -0.767 120.506 121.223 0.084 0.000 2.466 67 L HA 0.915 5.255 4.340 0.001 0.000 0.258 67 L C 0.408 177.341 176.870 0.106 0.000 0.973 67 L CA -0.628 54.289 54.840 0.128 0.000 0.826 67 L CB 2.329 44.490 42.059 0.169 0.000 1.372 67 L HN 0.661 nan 8.230 nan 0.000 0.409 68 G N 0.867 109.730 108.800 0.105 0.000 2.136 68 G HA2 -0.166 3.795 3.960 0.001 0.000 0.242 68 G HA3 -0.166 3.795 3.960 0.001 0.000 0.242 68 G C -0.049 174.912 174.900 0.102 0.000 0.989 68 G CA -0.165 44.986 45.100 0.085 0.000 0.682 68 G HN 0.626 nan 8.290 nan 0.000 0.522 69 R N -0.295 120.293 120.500 0.147 0.000 2.445 69 R HA 0.510 4.850 4.340 0.001 0.000 0.308 69 R C 0.670 177.176 176.300 0.344 0.000 0.961 69 R CA -0.464 55.739 56.100 0.172 0.000 0.862 69 R CB 1.286 31.618 30.300 0.053 0.000 1.144 69 R HN 0.488 nan 8.270 nan 0.000 0.447 70 H N 0.241 119.433 119.070 0.204 0.000 2.481 70 H HA 0.210 4.767 4.556 0.001 0.000 0.291 70 H C -0.316 175.204 175.328 0.320 0.000 1.009 70 H CA 0.232 56.423 56.048 0.238 0.000 1.282 70 H CB 1.103 30.937 29.762 0.120 0.000 1.457 70 H HN 0.372 nan 8.280 nan 0.000 0.525 71 S N 0.565 116.321 115.700 0.093 0.000 2.541 71 S HA 0.271 4.742 4.470 0.001 0.000 0.283 71 S C 1.281 175.810 174.600 -0.119 0.000 1.196 71 S CA -0.720 57.493 58.200 0.022 0.000 1.062 71 S CB 1.058 64.341 63.200 0.138 0.000 1.009 71 S HN 0.394 nan 8.310 nan 0.000 0.502 72 L N 2.988 123.984 121.223 -0.379 0.000 2.270 72 L HA 0.169 4.509 4.340 0.001 0.000 0.210 72 L C -0.194 176.215 176.870 -0.769 0.000 1.104 72 L CA 0.756 55.100 54.840 -0.826 0.000 0.804 72 L CB -0.106 41.114 42.059 -1.399 0.000 0.937 72 L HN 0.534 nan 8.230 nan 0.000 0.450 76 P HA 0.050 nan 4.420 nan 0.000 0.264 76 P C 0.058 177.392 177.300 0.057 0.000 1.193 76 P CA 0.309 63.427 63.100 0.030 0.000 0.763 76 P CB 1.400 33.103 31.700 0.005 0.000 0.810 77 E N 1.350 121.580 120.200 0.049 0.000 2.250 77 E HA 0.103 4.454 4.350 0.001 0.000 0.269 77 E C 0.764 177.382 176.600 0.030 0.000 1.018 77 E CA -0.411 56.024 56.400 0.057 0.000 0.873 77 E CB 0.489 30.237 29.700 0.079 0.000 1.134 77 E HN 0.313 nan 8.360 nan 0.000 0.403 78 D N 0.060 120.476 120.400 0.027 0.000 2.219 78 D HA -0.128 4.513 4.640 0.001 0.000 0.205 78 D C 1.500 177.804 176.300 0.005 0.000 0.970 78 D CA 1.364 55.370 54.000 0.011 0.000 0.851 78 D CB -0.237 40.568 40.800 0.009 0.000 0.943 78 D HN 0.537 nan 8.370 nan 0.000 0.488 79 T N -2.379 112.183 114.554 0.013 0.000 3.129 79 T HA 0.190 4.541 4.350 0.001 0.000 0.251 79 T C 1.219 175.930 174.700 0.018 0.000 1.117 79 T CA -0.060 62.046 62.100 0.011 0.000 1.034 79 T CB -0.148 68.728 68.868 0.013 0.000 0.968 79 T HN 0.032 nan 8.240 nan 0.000 0.526 80 G N 0.713 109.520 108.800 0.011 0.000 2.432 80 G HA2 0.476 4.436 3.960 0.001 0.000 0.239 80 G HA3 0.476 4.436 3.960 0.001 0.000 0.239 80 G C -0.639 174.242 174.900 -0.032 0.000 1.291 80 G CA -0.435 44.662 45.100 -0.004 0.000 0.863 80 G HN 0.541 nan 8.290 nan 0.000 0.560 81 Q N -1.114 118.663 119.800 -0.038 0.000 2.587 81 Q HA 0.727 5.068 4.340 0.001 0.000 0.293 81 Q C -1.168 174.699 176.000 -0.222 0.000 1.083 81 Q CA -0.923 54.797 55.803 -0.139 0.000 0.792 81 Q CB 3.195 31.948 28.738 0.026 0.000 1.484 81 Q HN 0.664 nan 8.270 nan 0.000 0.446 82 V N 0.914 120.479 119.914 -0.582 0.000 2.871 82 V HA 0.603 4.723 4.120 0.001 0.000 0.283 82 V C -2.265 173.375 176.094 -0.756 0.000 1.422 82 V CA -0.363 61.678 62.300 -0.431 0.000 0.943 82 V CB 1.071 32.734 31.823 -0.266 0.000 1.125 82 V HN 0.676 nan 8.190 nan 0.000 0.440 83 F N 3.460 123.397 119.950 -0.020 0.000 2.613 83 F HA 0.675 5.202 4.527 0.001 0.000 0.314 83 F C 0.245 176.029 175.800 -0.027 0.000 1.075 83 F CA -0.613 57.373 58.000 -0.023 0.000 0.945 83 F CB 2.238 41.224 39.000 -0.023 0.000 1.310 83 F HN 0.486 nan 8.300 nan 0.000 0.467 84 Q N 0.452 120.357 119.800 0.175 0.000 2.212 84 Q HA 0.637 4.977 4.340 0.001 0.000 0.238 84 Q C -1.162 174.881 176.000 0.072 0.000 0.955 84 Q CA -1.149 54.704 55.803 0.084 0.000 0.906 84 Q CB 2.240 31.006 28.738 0.047 0.000 1.215 84 Q HN 0.374 nan 8.270 nan 0.000 0.478 85 V N 1.653 121.585 119.914 0.030 0.000 2.385 85 V HA 0.006 4.127 4.120 0.001 0.000 0.269 85 V C 1.178 177.270 176.094 -0.003 0.000 1.043 85 V CA 0.170 62.471 62.300 0.001 0.000 0.906 85 V CB 1.008 32.826 31.823 -0.009 0.000 0.995 85 V HN 0.962 nan 8.190 nan 0.000 0.467 86 S N 3.760 119.449 115.700 -0.018 0.000 2.351 86 S HA -0.145 4.326 4.470 0.001 0.000 0.220 86 S C 0.727 175.376 174.600 0.081 0.000 1.035 86 S CA 1.339 59.543 58.200 0.007 0.000 1.031 86 S CB -0.097 63.077 63.200 -0.042 0.000 0.928 86 S HN 0.885 nan 8.310 nan 0.000 0.433 87 H N -0.754 118.270 119.070 -0.076 0.000 3.064 87 H HA 0.451 5.007 4.556 0.001 0.000 0.352 87 H C -1.637 173.624 175.328 -0.111 0.000 1.260 87 H CA -0.558 55.411 56.048 -0.132 0.000 1.160 87 H CB 1.576 31.232 29.762 -0.177 0.000 1.879 87 H HN 0.339 nan 8.280 nan 0.000 0.544 88 S N 2.253 117.488 115.700 -0.776 0.000 2.565 88 S HA 0.504 4.975 4.470 0.001 0.000 0.290 88 S C -0.933 173.343 174.600 -0.540 0.000 1.150 88 S CA -0.500 57.462 58.200 -0.396 0.000 1.058 88 S CB 0.664 63.703 63.200 -0.268 0.000 1.032 88 S HN 0.367 nan 8.310 nan 0.000 0.510 89 F N 2.124 122.115 119.950 0.068 0.000 2.872 89 F HA 0.345 4.872 4.527 0.001 0.000 0.365 89 F C -2.643 173.350 175.800 0.322 0.000 1.296 89 F CA -1.736 56.389 58.000 0.208 0.000 1.199 89 F CB 1.056 40.216 39.000 0.267 0.000 1.687 89 F HN 0.289 nan 8.300 nan 0.000 0.604 90 P HA 0.073 nan 4.420 nan 0.000 0.274 90 P C -0.462 177.025 177.300 0.311 0.000 1.237 90 P CA -0.205 63.056 63.100 0.267 0.000 0.793 90 P CB 0.559 32.352 31.700 0.155 0.000 0.977 91 H N 2.447 121.516 119.070 -0.001 0.000 2.764 91 H HA 0.108 4.664 4.556 0.001 0.000 0.341 91 H C -1.454 173.840 175.328 -0.057 0.000 1.072 91 H CA -1.023 54.862 56.048 -0.271 0.000 1.444 91 H CB 0.250 29.680 29.762 -0.554 0.000 1.458 91 H HN 0.290 nan 8.280 nan 0.000 0.572 92 P HA -0.138 nan 4.420 nan 0.000 0.220 92 P C 0.843 178.046 177.300 -0.162 0.000 1.148 92 P CA 0.680 63.654 63.100 -0.211 0.000 0.803 92 P CB 0.370 31.925 31.700 -0.241 0.000 0.782 93 L N -3.171 117.913 121.223 -0.232 0.000 2.607 93 L HA 0.205 4.545 4.340 0.001 0.000 0.228 93 L C 0.431 177.401 176.870 0.168 0.000 1.123 93 L CA -0.571 54.230 54.840 -0.066 0.000 0.890 93 L CB -1.323 40.566 42.059 -0.283 0.000 1.103 93 L HN -0.046 nan 8.230 nan 0.000 0.468 94 Y N 1.860 122.226 120.300 0.110 0.000 2.309 94 Y HA 0.397 4.948 4.550 0.001 0.000 0.327 94 Y C -1.694 174.242 175.900 0.059 0.000 1.172 94 Y CA -2.908 55.261 58.100 0.115 0.000 1.280 94 Y CB 0.217 38.734 38.460 0.094 0.000 1.234 94 Y HN 0.043 nan 8.280 nan 0.000 0.512 95 P HA 0.191 nan 4.420 nan 0.000 0.262 95 P C 0.382 177.656 177.300 -0.044 0.000 1.182 95 P CA 1.692 64.767 63.100 -0.043 0.000 0.761 95 P CB 0.478 32.167 31.700 -0.018 0.000 0.795 96 G N 1.984 110.760 108.800 -0.039 0.000 2.284 96 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 96 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 96 G C -0.126 174.742 174.900 -0.053 0.000 1.009 96 G CA -0.401 44.679 45.100 -0.033 0.000 0.625 96 G HN 0.549 nan 8.290 nan 0.000 0.501 97 D N 1.576 121.918 120.400 -0.097 0.000 2.455 97 D HA 0.461 5.102 4.640 0.001 0.000 0.241 97 D C -0.325 175.899 176.300 -0.127 0.000 1.138 97 D CA 0.355 54.276 54.000 -0.132 0.000 0.877 97 D CB 1.121 41.805 40.800 -0.194 0.000 1.187 97 D HN 0.192 nan 8.370 nan 0.000 0.451 98 D N 0.466 120.809 120.400 -0.094 0.000 2.453 98 D HA 0.157 4.797 4.640 0.001 0.000 0.238 98 D C -0.360 175.915 176.300 -0.043 0.000 1.088 98 D CA -0.549 53.430 54.000 -0.036 0.000 0.854 98 D CB 0.742 41.538 40.800 -0.006 0.000 1.076 98 D HN 0.018 nan 8.370 nan 0.000 0.533 99 S N 1.171 116.881 115.700 0.017 0.000 2.660 99 S HA 0.065 4.536 4.470 0.001 0.000 0.227 99 S C 0.671 175.409 174.600 0.230 0.000 0.948 99 S CA -0.408 57.870 58.200 0.130 0.000 0.948 99 S CB 0.039 63.348 63.200 0.182 0.000 0.779 99 S HN 0.359 nan 8.310 nan 0.000 0.487 100 S N 2.500 118.249 115.700 0.082 0.000 2.573 100 S HA -0.013 4.457 4.470 0.001 0.000 0.297 100 S C 0.544 175.074 174.600 -0.117 0.000 1.280 100 S CA 0.230 58.351 58.200 -0.132 0.000 1.061 100 S CB -0.052 62.929 63.200 -0.365 0.000 0.812 100 S HN 0.633 nan 8.310 nan 0.000 0.500 101 H N -0.854 118.263 119.070 0.079 0.000 3.132 101 H HA -0.134 4.422 4.556 0.001 0.000 0.237 101 H C -0.109 175.172 175.328 -0.079 0.000 1.189 101 H CA 0.766 56.775 56.048 -0.065 0.000 1.129 101 H CB -1.833 27.922 29.762 -0.011 0.000 1.225 101 H HN 0.669 nan 8.280 nan 0.000 0.323 102 D N 1.203 121.633 120.400 0.049 0.000 2.422 102 D HA 0.344 4.984 4.640 0.001 0.000 0.263 102 D C 0.073 176.146 176.300 -0.377 0.000 1.334 102 D CA 0.302 54.064 54.000 -0.397 0.000 1.105 102 D CB -0.401 40.360 40.800 -0.064 0.000 1.107 102 D HN 0.284 nan 8.370 nan 0.000 0.522 103 L N 3.196 124.158 121.223 -0.435 0.000 2.612 103 L HA 0.586 4.927 4.340 0.001 0.000 0.256 103 L C -1.710 175.070 176.870 -0.151 0.000 0.949 103 L CA -0.604 54.039 54.840 -0.329 0.000 0.867 103 L CB 1.844 43.551 42.059 -0.586 0.000 1.417 103 L HN 0.344 nan 8.230 nan 0.000 0.414 104 M N 3.973 123.595 119.600 0.037 0.000 2.471 104 M HA 0.560 5.041 4.480 0.001 0.000 0.284 104 M C -2.297 174.187 176.300 0.308 0.000 1.203 104 M CA -0.497 54.942 55.300 0.232 0.000 0.915 104 M CB 2.007 34.668 32.600 0.102 0.000 1.734 104 M HN 0.559 nan 8.290 nan 0.000 0.485 105 L N 4.149 125.625 121.223 0.422 0.000 2.341 105 L HA 0.599 4.939 4.340 0.001 0.000 0.278 105 L C -1.510 175.619 176.870 0.431 0.000 1.005 105 L CA -1.002 54.064 54.840 0.376 0.000 0.818 105 L CB 1.959 44.175 42.059 0.263 0.000 1.259 105 L HN 0.539 nan 8.230 nan 0.000 0.418 106 L N 4.016 125.431 121.223 0.320 0.000 2.313 106 L HA 0.458 4.798 4.340 0.001 0.000 0.283 106 L C 0.061 176.912 176.870 -0.032 0.000 1.013 106 L CA -0.233 54.718 54.840 0.184 0.000 0.816 106 L CB 1.437 43.553 42.059 0.095 0.000 1.236 106 L HN 0.506 nan 8.230 nan 0.000 0.419 107 R N 2.596 122.958 120.500 -0.229 0.000 2.216 107 R HA 0.466 4.806 4.340 0.001 0.000 0.332 107 R C -0.765 175.306 176.300 -0.382 0.000 1.056 107 R CA -0.796 54.857 56.100 -0.745 0.000 0.901 107 R CB 0.558 30.456 30.300 -0.670 0.000 1.039 107 R HN 0.358 nan 8.270 nan 0.000 0.456 108 L N 2.776 123.757 121.223 -0.403 0.000 2.439 108 L HA 0.042 4.383 4.340 0.001 0.000 0.269 108 L C 1.842 178.575 176.870 -0.229 0.000 1.179 108 L CA 0.620 55.309 54.840 -0.252 0.000 0.828 108 L CB 1.345 43.184 42.059 -0.366 0.000 1.106 108 L HN 0.799 nan 8.230 nan 0.000 0.467 109 S N 0.722 116.369 115.700 -0.087 0.000 2.368 109 S HA -0.105 4.365 4.470 0.001 0.000 0.226 109 S C 0.517 175.073 174.600 -0.073 0.000 1.044 109 S CA 1.137 59.317 58.200 -0.033 0.000 1.062 109 S CB -0.138 63.106 63.200 0.072 0.000 0.931 109 S HN 0.670 nan 8.310 nan 0.000 0.440 110 E N 1.012 121.134 120.200 -0.129 0.000 2.383 110 E HA 0.529 4.879 4.350 0.001 0.000 0.275 110 E C -3.163 173.199 176.600 -0.396 0.000 0.918 110 E CA -2.601 53.708 56.400 -0.152 0.000 0.764 110 E CB 1.633 31.349 29.700 0.026 0.000 1.252 110 E HN 0.125 nan 8.360 nan 0.000 0.449 111 P HA 0.075 nan 4.420 nan 0.000 0.267 111 P C -0.896 176.212 177.300 -0.319 0.000 1.200 111 P CA 0.122 63.065 63.100 -0.262 0.000 0.772 111 P CB 0.508 32.149 31.700 -0.099 0.000 0.855 112 A N 2.536 125.156 122.820 -0.333 0.000 2.302 112 A HA 0.295 4.615 4.320 0.001 0.000 0.285 112 A C -0.060 177.535 177.584 0.019 0.000 1.105 112 A CA -0.430 51.545 52.037 -0.103 0.000 0.816 112 A CB 0.077 19.059 19.000 -0.030 0.000 1.067 112 A HN 0.521 nan 8.150 nan 0.000 0.489 113 E N 0.852 121.115 120.200 0.105 0.000 2.229 113 E HA 0.343 4.693 4.350 0.001 0.000 0.283 113 E C -0.903 175.731 176.600 0.056 0.000 1.030 113 E CA -0.520 55.918 56.400 0.063 0.000 0.836 113 E CB 0.749 30.491 29.700 0.069 0.000 1.068 113 E HN 0.417 nan 8.360 nan 0.000 0.401 114 L N 3.309 124.551 121.223 0.032 0.000 2.453 114 L HA 0.186 4.527 4.340 0.001 0.000 0.272 114 L C 0.542 177.429 176.870 0.028 0.000 1.182 114 L CA 0.655 55.516 54.840 0.034 0.000 0.858 114 L CB 0.364 42.437 42.059 0.022 0.000 1.120 114 L HN 0.645 nan 8.230 nan 0.000 0.474 115 T N -0.240 114.330 114.554 0.027 0.000 2.604 115 T HA 0.332 4.682 4.350 0.001 0.000 0.267 115 T C 0.252 174.949 174.700 -0.004 0.000 0.923 115 T CA -0.566 61.537 62.100 0.005 0.000 1.077 115 T CB 0.781 69.648 68.868 -0.002 0.000 1.392 115 T HN 0.363 nan 8.240 nan 0.000 0.531 116 D N 0.337 120.709 120.400 -0.046 0.000 2.348 116 D HA 0.281 4.922 4.640 0.001 0.000 0.211 116 D C 1.433 177.692 176.300 -0.068 0.000 0.998 116 D CA 0.352 54.310 54.000 -0.071 0.000 0.873 116 D CB 0.003 40.703 40.800 -0.167 0.000 0.925 116 D HN 0.551 nan 8.370 nan 0.000 0.524 117 A N -0.156 122.634 122.820 -0.050 0.000 2.431 117 A HA 0.342 4.662 4.320 0.001 0.000 0.239 117 A C 0.252 177.846 177.584 0.018 0.000 1.230 117 A CA -0.061 51.975 52.037 -0.001 0.000 0.928 117 A CB 0.833 19.830 19.000 -0.006 0.000 1.006 117 A HN -0.000 nan 8.150 nan 0.000 0.520 118 V N 0.810 120.742 119.914 0.029 0.000 2.567 118 V HA 0.456 4.577 4.120 0.001 0.000 0.298 118 V C -0.722 175.417 176.094 0.075 0.000 1.047 118 V CA -0.684 61.650 62.300 0.057 0.000 0.880 118 V CB 1.596 33.465 31.823 0.075 0.000 1.009 118 V HN 0.377 nan 8.190 nan 0.000 0.429 119 K N 2.749 123.219 120.400 0.117 0.000 2.536 119 K HA 0.725 5.046 4.320 0.001 0.000 0.269 119 K C -1.358 175.390 176.600 0.247 0.000 0.965 119 K CA -0.883 55.505 56.287 0.169 0.000 0.860 119 K CB 3.055 35.684 32.500 0.214 0.000 1.423 119 K HN 0.333 nan 8.250 nan 0.000 0.438 120 V N 1.748 121.780 119.914 0.197 0.000 2.834 120 V HA 0.294 4.415 4.120 0.001 0.000 0.301 120 V C -0.113 176.092 176.094 0.184 0.000 1.066 120 V CA -0.495 61.914 62.300 0.181 0.000 1.052 120 V CB 1.238 33.118 31.823 0.095 0.000 1.021 120 V HN 0.714 nan 8.190 nan 0.000 0.480 121 M N 3.315 122.970 119.600 0.092 0.000 2.294 121 M HA 0.449 4.930 4.480 0.001 0.000 0.335 121 M C -0.645 175.585 176.300 -0.117 0.000 1.079 121 M CA -0.176 55.033 55.300 -0.152 0.000 0.982 121 M CB 1.178 33.546 32.600 -0.387 0.000 1.651 121 M HN 0.564 nan 8.290 nan 0.000 0.437 122 D N 3.870 124.181 120.400 -0.148 0.000 2.350 122 D HA 0.237 4.877 4.640 0.001 0.000 0.249 122 D C -0.465 175.774 176.300 -0.102 0.000 1.119 122 D CA -0.012 53.932 54.000 -0.093 0.000 0.886 122 D CB 0.863 41.614 40.800 -0.081 0.000 1.195 122 D HN 0.445 nan 8.370 nan 0.000 0.437 123 L N 3.939 125.128 121.223 -0.056 0.000 2.456 123 L HA 0.308 4.648 4.340 0.001 0.000 0.257 123 L C -1.556 175.289 176.870 -0.040 0.000 1.162 123 L CA -1.289 53.528 54.840 -0.039 0.000 0.808 123 L CB -0.155 41.899 42.059 -0.007 0.000 1.136 123 L HN 0.272 nan 8.230 nan 0.000 0.466 124 P HA 0.398 nan 4.420 nan 0.000 0.293 124 P C -1.034 176.251 177.300 -0.026 0.000 1.304 124 P CA -0.276 62.803 63.100 -0.035 0.000 0.767 124 P CB 1.107 32.785 31.700 -0.038 0.000 1.247 129 E N 1.176 121.334 120.200 -0.070 0.000 2.410 129 E HA 0.501 4.852 4.350 0.001 0.000 0.255 129 E C -1.974 174.594 176.600 -0.053 0.000 1.194 129 E CA -1.338 55.017 56.400 -0.075 0.000 0.955 129 E CB -0.022 29.626 29.700 -0.086 0.000 0.988 129 E HN 0.163 nan 8.360 nan 0.000 0.461 130 P HA 0.230 nan 4.420 nan 0.000 0.278 130 P C -1.181 176.096 177.300 -0.038 0.000 1.266 130 P CA -0.586 62.489 63.100 -0.042 0.000 0.807 130 P CB 0.834 32.506 31.700 -0.046 0.000 1.094 131 A N 0.955 123.754 122.820 -0.034 0.000 2.302 131 A HA 0.421 4.742 4.320 0.001 0.000 0.285 131 A C 0.236 177.800 177.584 -0.035 0.000 1.105 131 A CA -0.727 51.290 52.037 -0.033 0.000 0.816 131 A CB -0.266 18.715 19.000 -0.032 0.000 1.067 131 A HN 0.541 nan 8.150 nan 0.000 0.489 132 L N 1.008 122.213 121.223 -0.030 0.000 2.514 132 L HA 0.272 4.612 4.340 0.001 0.000 0.280 132 L C 1.585 178.428 176.870 -0.045 0.000 1.223 132 L CA 1.523 56.345 54.840 -0.030 0.000 0.864 132 L CB 0.066 42.111 42.059 -0.022 0.000 1.118 132 L HN 1.259 nan 8.230 nan 0.000 0.494 133 G N 1.737 110.504 108.800 -0.054 0.000 2.213 133 G HA2 -0.251 3.709 3.960 0.001 0.000 0.236 133 G HA3 -0.251 3.709 3.960 0.001 0.000 0.236 133 G C 0.445 175.255 174.900 -0.149 0.000 0.991 133 G CA 0.107 45.143 45.100 -0.108 0.000 0.629 133 G HN 0.558 nan 8.290 nan 0.000 0.517 134 T N 2.560 117.063 114.554 -0.084 0.000 2.928 134 T HA 0.441 4.792 4.350 0.001 0.000 0.305 134 T C 0.656 175.327 174.700 -0.048 0.000 1.035 134 T CA 1.058 63.119 62.100 -0.065 0.000 1.145 134 T CB 0.966 69.810 68.868 -0.040 0.000 0.963 134 T HN 0.261 nan 8.240 nan 0.000 0.545 135 T N 3.961 118.498 114.554 -0.029 0.000 2.794 135 T HA 0.389 4.739 4.350 0.001 0.000 0.296 135 T C 0.198 174.859 174.700 -0.065 0.000 0.949 135 T CA -0.519 61.589 62.100 0.014 0.000 1.101 135 T CB -0.048 68.839 68.868 0.031 0.000 0.905 135 T HN 0.694 nan 8.240 nan 0.000 0.516 136 c N 2.824 121.306 118.600 -0.196 0.000 2.913 136 c HA 0.758 5.329 4.570 0.001 0.000 0.322 136 c C -1.046 172.794 174.090 -0.416 0.000 1.292 136 c CA -1.199 55.029 56.329 -0.168 0.000 1.649 136 c CB 0.824 43.252 42.510 -0.136 0.000 2.139 136 c HN 0.870 nan 8.230 nan 0.000 0.475 137 Y N 0.129 120.425 120.300 -0.008 0.000 2.477 137 Y HA 0.661 5.212 4.550 0.001 0.000 0.347 137 Y C 0.236 176.113 175.900 -0.038 0.000 0.981 137 Y CA -0.481 57.621 58.100 0.003 0.000 1.033 137 Y CB 1.611 40.118 38.460 0.077 0.000 1.245 137 Y HN 0.893 nan 8.280 nan 0.000 0.455 138 A N 1.623 124.473 122.820 0.051 0.000 2.413 138 A HA 0.930 5.250 4.320 0.001 0.000 0.307 138 A C -0.872 176.684 177.584 -0.047 0.000 1.087 138 A CA -0.543 51.501 52.037 0.012 0.000 0.750 138 A CB 1.470 20.471 19.000 0.002 0.000 1.296 138 A HN 0.834 nan 8.150 nan 0.000 0.423 139 S N -0.382 115.292 115.700 -0.045 0.000 2.550 139 S HA 0.944 5.414 4.470 0.001 0.000 0.270 139 S C -0.310 174.183 174.600 -0.178 0.000 1.145 139 S CA -0.061 58.042 58.200 -0.160 0.000 0.852 139 S CB 1.315 64.413 63.200 -0.170 0.000 1.119 139 S HN 2.637 nan 8.310 nan 0.000 0.465 140 G N 0.204 108.808 108.800 -0.326 0.000 2.324 140 G HA2 0.346 4.307 3.960 0.001 0.000 0.293 140 G HA3 0.346 4.307 3.960 0.001 0.000 0.293 140 G C -1.348 173.326 174.900 -0.377 0.000 1.297 140 G CA -0.702 44.199 45.100 -0.331 0.000 0.853 140 G HN 0.652 nan 8.290 nan 0.000 0.535 141 W N 1.383 122.661 121.300 -0.037 0.000 3.223 141 W HA 0.390 5.050 4.660 0.000 0.000 0.389 141 W C 1.189 177.672 176.519 -0.060 0.000 1.118 141 W CA -0.063 57.247 57.345 -0.060 0.000 1.902 141 W CB 0.580 30.001 29.460 -0.064 0.000 1.094 141 W HN 0.822 nan 8.180 nan 0.000 0.666 142 G N 0.845 109.710 108.800 0.107 0.000 2.583 142 G HA2 0.046 4.007 3.960 0.001 0.000 0.275 142 G HA3 0.046 4.007 3.960 0.001 0.000 0.275 142 G C 0.174 174.952 174.900 -0.204 0.000 1.342 142 G CA -0.288 44.833 45.100 0.033 0.000 1.030 142 G HN -0.027 nan 8.290 nan 0.000 0.520 143 S N -1.351 114.114 115.700 -0.391 0.000 2.560 143 S HA 0.050 4.521 4.470 0.001 0.000 0.284 143 S C 1.574 176.041 174.600 -0.221 0.000 1.327 143 S CA -0.050 57.840 58.200 -0.516 0.000 1.055 143 S CB 0.052 62.982 63.200 -0.450 0.000 0.868 143 S HN 0.542 nan 8.310 nan 0.000 0.506 144 I N 0.474 120.937 120.570 -0.179 0.000 3.860 144 I HA 0.425 4.596 4.170 0.001 0.000 0.319 144 I C 0.504 176.584 176.117 -0.061 0.000 1.279 144 I CA -0.137 61.107 61.300 -0.093 0.000 1.220 144 I CB -0.078 37.886 38.000 -0.060 0.000 1.027 144 I HN 0.417 nan 8.210 nan 0.000 0.428 145 E N 2.272 122.431 120.200 -0.068 0.000 2.212 145 E HA 0.307 4.657 4.350 0.001 0.000 0.270 145 E C -1.724 174.869 176.600 -0.012 0.000 0.956 145 E CA -1.924 54.460 56.400 -0.027 0.000 0.825 145 E CB 1.811 31.503 29.700 -0.013 0.000 1.167 145 E HN -0.057 nan 8.360 nan 0.000 0.400 146 P HA -0.007 nan 4.420 nan 0.000 0.222 146 P C 0.505 177.828 177.300 0.038 0.000 1.157 146 P CA 0.850 63.964 63.100 0.023 0.000 0.816 146 P CB 0.573 32.286 31.700 0.021 0.000 0.813 147 E N 0.018 120.239 120.200 0.036 0.000 2.060 147 E HA -0.032 4.319 4.350 0.001 0.000 0.189 147 E C 1.042 177.680 176.600 0.063 0.000 0.974 147 E CA 0.910 57.337 56.400 0.044 0.000 0.808 147 E CB -0.000 29.721 29.700 0.036 0.000 0.768 147 E HN 0.378 nan 8.360 nan 0.000 0.453 148 E N -1.164 119.079 120.200 0.071 0.000 2.449 148 E HA 0.101 4.451 4.350 0.001 0.000 0.278 148 E C -1.042 175.641 176.600 0.139 0.000 0.992 148 E CA -0.838 55.630 56.400 0.114 0.000 0.807 148 E CB 0.095 29.855 29.700 0.100 0.000 1.350 148 E HN -0.046 nan 8.360 nan 0.000 0.462 149 F N 1.455 121.428 119.950 0.038 0.000 2.563 149 F HA 0.335 4.863 4.527 0.001 0.000 0.363 149 F C 0.183 176.013 175.800 0.051 0.000 1.123 149 F CA 0.242 58.270 58.000 0.047 0.000 1.307 149 F CB 0.418 39.447 39.000 0.048 0.000 1.115 149 F HN 0.316 nan 8.300 nan 0.000 0.592 150 L N 5.788 126.780 121.223 -0.384 0.000 2.740 150 L HA 0.115 4.455 4.340 0.001 0.000 0.250 150 L C -0.829 175.863 176.870 -0.298 0.000 0.997 150 L CA -0.172 54.557 54.840 -0.185 0.000 0.968 150 L CB 0.815 42.834 42.059 -0.066 0.000 1.248 150 L HN 0.590 nan 8.230 nan 0.000 0.476 151 T N 5.186 119.606 114.554 -0.224 0.000 2.946 151 T HA 0.217 4.568 4.350 0.001 0.000 0.311 151 T C -2.311 172.434 174.700 0.075 0.000 1.063 151 T CA -0.239 61.830 62.100 -0.052 0.000 1.139 151 T CB 0.416 69.400 68.868 0.195 0.000 0.994 151 T HN 0.428 nan 8.240 nan 0.000 0.547 152 P HA 0.389 nan 4.420 nan 0.000 0.298 152 P C 0.562 178.019 177.300 0.262 0.000 1.314 152 P CA -0.872 62.316 63.100 0.147 0.000 0.854 152 P CB 1.479 33.220 31.700 0.067 0.000 1.019 153 K N 2.479 123.068 120.400 0.315 0.000 2.032 153 K HA -0.161 4.159 4.320 0.001 0.000 0.218 153 K C 0.461 177.180 176.600 0.198 0.000 1.054 153 K CA 1.731 58.245 56.287 0.378 0.000 0.941 153 K CB -0.058 32.646 32.500 0.339 0.000 0.720 153 K HN 0.409 nan 8.250 nan 0.000 0.449 154 K N 0.839 121.303 120.400 0.107 0.000 2.118 154 K HA 0.212 4.533 4.320 0.001 0.000 0.254 154 K C -0.574 175.963 176.600 -0.104 0.000 0.961 154 K CA -0.699 55.536 56.287 -0.087 0.000 0.876 154 K CB 1.401 33.777 32.500 -0.206 0.000 1.077 154 K HN 0.067 nan 8.250 nan 0.000 0.440 155 L N 3.025 124.080 121.223 -0.281 0.000 2.490 155 L HA -0.015 4.325 4.340 0.001 0.000 0.274 155 L C -0.253 176.372 176.870 -0.408 0.000 1.201 155 L CA 0.643 55.103 54.840 -0.632 0.000 0.869 155 L CB 0.607 42.318 42.059 -0.579 0.000 1.123 155 L HN 0.595 nan 8.230 nan 0.000 0.484 156 Q N 3.364 122.866 119.800 -0.496 0.000 2.248 156 Q HA 0.457 4.797 4.340 0.001 0.000 0.263 156 Q C -1.173 174.540 176.000 -0.478 0.000 1.007 156 Q CA -0.389 55.182 55.803 -0.387 0.000 0.877 156 Q CB 2.479 31.034 28.738 -0.304 0.000 1.315 156 Q HN 0.670 nan 8.270 nan 0.000 0.454 157 c N 0.708 118.884 118.600 -0.706 0.000 2.880 157 c HA 0.728 5.299 4.570 0.001 0.000 0.320 157 c C -0.647 172.604 174.090 -1.399 0.000 1.176 157 c CA -0.665 55.098 56.329 -0.943 0.000 1.390 157 c CB 1.922 43.793 42.510 -1.064 0.000 1.846 157 c HN 0.617 nan 8.230 nan 0.000 0.478 158 V N 3.277 122.700 119.914 -0.819 0.000 2.971 158 V HA 0.629 4.750 4.120 0.001 0.000 0.309 158 V C -1.676 174.331 176.094 -0.145 0.000 1.130 158 V CA -0.382 61.576 62.300 -0.569 0.000 0.964 158 V CB 2.415 34.077 31.823 -0.268 0.000 1.029 158 V HN 0.971 nan 8.190 nan 0.000 0.427 159 D N 6.167 126.623 120.400 0.094 0.000 2.329 159 D HA 0.451 5.091 4.640 0.001 0.000 0.232 159 D C -0.492 175.660 176.300 -0.247 0.000 1.088 159 D CA -0.181 53.731 54.000 -0.147 0.000 0.835 159 D CB 1.436 42.259 40.800 0.039 0.000 1.078 159 D HN 0.392 nan 8.370 nan 0.000 0.495 160 L N 1.440 122.474 121.223 -0.314 0.000 2.286 160 L HA 0.535 4.875 4.340 0.001 0.000 0.265 160 L C 0.117 176.869 176.870 -0.196 0.000 1.012 160 L CA -1.173 53.503 54.840 -0.274 0.000 0.818 160 L CB 1.660 43.606 42.059 -0.187 0.000 1.337 160 L HN 0.384 nan 8.230 nan 0.000 0.438 161 H N -0.946 118.057 119.070 -0.111 0.000 2.569 161 H HA 0.453 5.009 4.556 0.001 0.000 0.357 161 H C -0.912 174.365 175.328 -0.085 0.000 1.153 161 H CA -1.116 54.874 56.048 -0.097 0.000 1.193 161 H CB 2.475 32.200 29.762 -0.062 0.000 1.602 161 H HN 0.160 nan 8.280 nan 0.000 0.523 162 V N 4.226 124.171 119.914 0.052 0.000 2.583 162 V HA 0.170 4.290 4.120 0.001 0.000 0.287 162 V C 0.183 176.285 176.094 0.013 0.000 1.051 162 V CA 0.114 62.412 62.300 -0.004 0.000 1.010 162 V CB 0.493 32.297 31.823 -0.031 0.000 0.988 162 V HN 0.511 nan 8.190 nan 0.000 0.478 163 I N 2.549 123.127 120.570 0.013 0.000 2.686 163 I HA 0.287 4.457 4.170 0.001 0.000 0.295 163 I C 0.259 176.386 176.117 0.016 0.000 1.114 163 I CA -0.555 60.758 61.300 0.021 0.000 1.038 163 I CB 2.230 40.252 38.000 0.036 0.000 1.238 163 I HN 0.485 nan 8.210 nan 0.000 0.420 164 S N 2.809 118.518 115.700 0.014 0.000 2.573 164 S HA -0.038 4.433 4.470 0.001 0.000 0.297 164 S C 1.123 175.735 174.600 0.020 0.000 1.280 164 S CA 0.117 58.325 58.200 0.012 0.000 1.061 164 S CB 0.131 63.337 63.200 0.011 0.000 0.812 164 S HN 0.580 nan 8.310 nan 0.000 0.500 165 N N 2.608 121.317 118.700 0.016 0.000 2.244 165 N HA -0.111 4.630 4.740 0.001 0.000 0.183 165 N C 1.193 176.723 175.510 0.032 0.000 1.016 165 N CA 1.449 54.512 53.050 0.021 0.000 0.866 165 N CB -0.114 38.382 38.487 0.015 0.000 0.980 165 N HN 0.763 nan 8.380 nan 0.000 0.430 166 D N -1.004 119.412 120.400 0.027 0.000 2.347 166 D HA -0.035 4.605 4.640 0.001 0.000 0.215 166 D C 1.528 177.853 176.300 0.041 0.000 0.976 166 D CA 0.277 54.296 54.000 0.032 0.000 0.884 166 D CB -0.224 40.588 40.800 0.021 0.000 0.915 166 D HN 0.041 nan 8.370 nan 0.000 0.526 167 V N 0.937 120.876 119.914 0.042 0.000 2.273 167 V HA -0.233 3.887 4.120 0.001 0.000 0.242 167 V C 2.730 178.869 176.094 0.076 0.000 1.035 167 V CA 1.575 63.903 62.300 0.047 0.000 1.013 167 V CB -0.733 31.113 31.823 0.038 0.000 0.652 167 V HN 0.561 nan 8.190 nan 0.000 0.452 168 c N 0.907 119.566 118.600 0.098 0.000 2.432 168 c HA 0.174 4.745 4.570 0.001 0.000 0.282 168 c C 2.972 177.199 174.090 0.228 0.000 1.388 168 c CA -0.250 56.197 56.329 0.197 0.000 1.777 168 c CB -1.740 40.873 42.510 0.171 0.000 1.882 168 c HN 0.498 nan 8.230 nan 0.000 0.520 169 A N 1.157 124.056 122.820 0.132 0.000 1.892 169 A HA -0.277 4.044 4.320 0.001 0.000 0.218 169 A C 2.236 179.896 177.584 0.127 0.000 1.188 169 A CA 2.121 54.233 52.037 0.125 0.000 0.631 169 A CB -0.754 18.292 19.000 0.078 0.000 0.822 169 A HN 0.715 nan 8.150 nan 0.000 0.447 170 Q N -0.821 119.035 119.800 0.093 0.000 2.369 170 Q HA 0.004 4.345 4.340 0.001 0.000 0.206 170 Q C 1.540 177.569 176.000 0.048 0.000 0.963 170 Q CA 1.146 56.987 55.803 0.064 0.000 0.894 170 Q CB 0.091 28.854 28.738 0.041 0.000 0.965 170 Q HN 0.583 nan 8.270 nan 0.000 0.475 171 V N -0.960 118.987 119.914 0.054 0.000 3.590 171 V HA 0.057 4.177 4.120 0.001 0.000 0.265 171 V C 0.397 176.369 176.094 -0.203 0.000 1.239 171 V CA 0.329 62.582 62.300 -0.079 0.000 1.117 171 V CB -0.180 31.548 31.823 -0.158 0.000 0.818 171 V HN 0.239 nan 8.190 nan 0.000 0.451 172 H N 1.226 120.355 119.070 0.099 0.000 2.538 172 H HA 0.322 4.879 4.556 0.001 0.000 0.353 172 H C -1.748 173.646 175.328 0.110 0.000 1.109 172 H CA -1.572 54.564 56.048 0.145 0.000 1.192 172 H CB 2.514 32.437 29.762 0.268 0.000 1.555 172 H HN -0.026 nan 8.280 nan 0.000 0.518 173 P HA -0.085 nan 4.420 nan 0.000 0.225 173 P C 0.223 177.570 177.300 0.078 0.000 1.156 173 P CA 0.702 63.860 63.100 0.096 0.000 0.787 173 P CB 0.662 32.393 31.700 0.052 0.000 0.802 174 Q N 0.623 120.478 119.800 0.091 0.000 2.260 174 Q HA 0.310 4.650 4.340 0.001 0.000 0.238 174 Q C -0.053 176.004 176.000 0.094 0.000 0.948 174 Q CA -0.673 55.129 55.803 -0.001 0.000 0.895 174 Q CB 1.103 29.705 28.738 -0.228 0.000 1.218 174 Q HN 0.068 nan 8.270 nan 0.000 0.470 175 K N 0.462 120.896 120.400 0.055 0.000 2.355 175 K HA 0.299 4.620 4.320 0.001 0.000 0.270 175 K C -0.727 175.985 176.600 0.187 0.000 1.003 175 K CA -0.193 56.154 56.287 0.100 0.000 0.957 175 K CB 0.748 33.285 32.500 0.062 0.000 0.939 175 K HN 0.342 nan 8.250 nan 0.000 0.482 176 V N 2.899 122.907 119.914 0.156 0.000 2.419 176 V HA 0.144 4.264 4.120 0.001 0.000 0.287 176 V C 0.098 176.247 176.094 0.092 0.000 1.017 176 V CA -0.810 61.580 62.300 0.150 0.000 0.844 176 V CB 1.315 33.210 31.823 0.121 0.000 1.011 176 V HN 0.989 nan 8.190 nan 0.000 0.429 177 T N 0.848 115.460 114.554 0.097 0.000 2.937 177 T HA 0.428 4.779 4.350 0.001 0.000 0.283 177 T C 1.119 175.803 174.700 -0.027 0.000 1.012 177 T CA -0.355 61.769 62.100 0.039 0.000 0.997 177 T CB 1.700 70.638 68.868 0.117 0.000 1.136 177 T HN 0.666 nan 8.240 nan 0.000 0.551 178 K N -0.035 120.243 120.400 -0.203 0.000 2.211 178 K HA -0.072 4.248 4.320 0.001 0.000 0.204 178 K C 1.303 177.798 176.600 -0.176 0.000 1.047 178 K CA 1.585 57.718 56.287 -0.257 0.000 0.935 178 K CB -0.791 31.426 32.500 -0.473 0.000 0.728 178 K HN 0.583 nan 8.250 nan 0.000 0.452 179 F N 0.979 120.933 119.950 0.007 0.000 2.771 179 F HA 0.157 4.685 4.527 0.001 0.000 0.299 179 F C 0.793 176.700 175.800 0.178 0.000 1.177 179 F CA -0.101 57.945 58.000 0.077 0.000 1.450 179 F CB -0.212 38.742 39.000 -0.077 0.000 1.114 179 F HN -0.044 nan 8.300 nan 0.000 0.587 180 M N 0.135 119.873 119.600 0.231 0.000 2.602 180 M HA 0.446 4.927 4.480 0.001 0.000 0.312 180 M C -0.961 175.407 176.300 0.113 0.000 1.181 180 M CA -0.503 54.896 55.300 0.165 0.000 0.910 180 M CB 3.013 35.671 32.600 0.097 0.000 1.723 180 M HN -0.172 nan 8.290 nan 0.000 0.459 181 L N 1.034 122.321 121.223 0.106 0.000 2.346 181 L HA 0.661 5.002 4.340 0.001 0.000 0.274 181 L C -1.695 175.232 176.870 0.094 0.000 1.007 181 L CA -0.566 54.322 54.840 0.080 0.000 0.818 181 L CB 1.948 44.051 42.059 0.074 0.000 1.284 181 L HN 0.884 nan 8.230 nan 0.000 0.424 182 c N 4.749 123.380 118.600 0.052 0.000 2.340 182 c HA 0.890 5.461 4.570 0.001 0.000 0.323 182 c C 0.104 174.224 174.090 0.050 0.000 1.260 182 c CA -0.250 56.110 56.329 0.052 0.000 1.464 182 c CB 0.318 42.831 42.510 0.004 0.000 2.156 182 c HN 0.911 nan 8.230 nan 0.000 0.476 183 A N 4.242 127.126 122.820 0.107 0.000 2.479 183 A HA 1.063 5.384 4.320 0.001 0.000 0.296 183 A C -0.118 177.506 177.584 0.068 0.000 1.121 183 A CA 0.176 52.225 52.037 0.020 0.000 0.743 183 A CB 1.634 20.534 19.000 -0.167 0.000 1.323 183 A HN 2.010 nan 8.150 nan 0.000 0.415 184 G N -0.453 108.352 108.800 0.008 0.000 2.340 184 G HA2 0.504 4.464 3.960 0.001 0.000 0.299 184 G HA3 0.504 4.464 3.960 0.001 0.000 0.299 184 G C -0.887 173.967 174.900 -0.076 0.000 1.291 184 G CA -0.580 44.517 45.100 -0.005 0.000 0.841 184 G HN 0.642 nan 8.290 nan 0.000 0.500 185 R N -0.684 119.772 120.500 -0.072 0.000 2.366 185 R HA 0.619 4.959 4.340 0.001 0.000 0.113 185 R C 1.124 177.411 176.300 -0.023 0.000 1.519 185 R CA 0.356 56.402 56.100 -0.089 0.000 1.310 185 R CB -0.732 29.505 30.300 -0.106 0.000 1.109 185 R HN 0.865 nan 8.270 nan 0.000 0.432 186 G N -1.652 107.147 108.800 -0.001 0.000 2.502 186 G HA2 0.421 4.381 3.960 0.001 0.000 0.305 186 G HA3 0.421 4.381 3.960 0.001 0.000 0.305 186 G C 0.440 175.340 174.900 0.001 0.000 1.190 186 G CA 0.218 45.319 45.100 0.002 0.000 0.933 186 G HN 0.571 nan 8.290 nan 0.000 0.503 187 G N -0.662 108.141 108.800 0.005 0.000 2.436 187 G HA2 -0.180 3.781 3.960 0.001 0.000 0.204 187 G HA3 -0.180 3.781 3.960 0.001 0.000 0.204 187 G C 0.317 175.221 174.900 0.008 0.000 1.026 187 G CA 0.191 45.295 45.100 0.008 0.000 0.658 187 G HN 0.779 nan 8.290 nan 0.000 0.499 188 K N 0.394 120.794 120.400 -0.001 0.000 2.316 188 K HA 0.770 5.090 4.320 0.001 0.000 0.251 188 K C -0.547 176.046 176.600 -0.012 0.000 0.934 188 K CA -0.032 56.251 56.287 -0.006 0.000 0.802 188 K CB 2.327 34.822 32.500 -0.009 0.000 1.171 188 K HN 0.503 nan 8.250 nan 0.000 0.426 189 S N 0.548 116.241 115.700 -0.012 0.000 2.686 189 S HA 0.201 4.671 4.470 0.001 0.000 0.273 189 S C -1.269 173.336 174.600 0.008 0.000 1.060 189 S CA -0.859 57.346 58.200 0.007 0.000 0.845 189 S CB 0.692 63.903 63.200 0.018 0.000 1.086 189 S HN 0.640 nan 8.310 nan 0.000 0.461 190 T N 0.598 115.175 114.554 0.038 0.000 2.868 190 T HA 0.718 5.069 4.350 0.001 0.000 0.292 190 T C 0.314 175.026 174.700 0.022 0.000 1.028 190 T CA -0.433 61.687 62.100 0.032 0.000 1.059 190 T CB 0.649 69.560 68.868 0.072 0.000 0.991 190 T HN 0.739 nan 8.240 nan 0.000 0.531 191 c N 1.163 119.781 118.600 0.030 0.000 3.108 191 c HA 0.749 5.319 4.570 0.001 0.000 0.321 191 c C 0.521 174.673 174.090 0.103 0.000 1.357 191 c CA -0.703 55.658 56.329 0.053 0.000 1.562 191 c CB 2.032 44.555 42.510 0.021 0.000 2.003 191 c HN 1.190 nan 8.230 nan 0.000 0.460 192 S N 0.464 116.257 115.700 0.155 0.000 2.537 192 S HA 0.465 4.936 4.470 0.001 0.000 0.286 192 S C 0.846 175.652 174.600 0.342 0.000 1.299 192 S CA 0.566 58.907 58.200 0.237 0.000 1.067 192 S CB 0.512 63.872 63.200 0.268 0.000 0.864 192 S HN 2.185 nan 8.310 nan 0.000 0.494 193 G N 2.416 111.405 108.800 0.315 0.000 2.316 193 G HA2 -0.192 3.769 3.960 0.001 0.000 0.203 193 G HA3 -0.192 3.769 3.960 0.001 0.000 0.203 193 G C 0.405 175.443 174.900 0.230 0.000 0.999 193 G CA 0.172 45.479 45.100 0.345 0.000 0.649 193 G HN 0.640 nan 8.290 nan 0.000 0.489 194 D N 1.276 121.778 120.400 0.171 0.000 2.346 194 D HA 0.175 4.815 4.640 0.001 0.000 0.206 194 D C 1.289 177.663 176.300 0.124 0.000 1.001 194 D CA 0.794 54.870 54.000 0.125 0.000 0.871 194 D CB 0.158 41.005 40.800 0.078 0.000 0.943 194 D HN 0.402 nan 8.370 nan 0.000 0.518 195 S N -0.212 115.575 115.700 0.144 0.000 2.573 195 S HA 0.271 4.742 4.470 0.001 0.000 0.297 195 S C 1.594 176.227 174.600 0.056 0.000 1.280 195 S CA 0.662 58.940 58.200 0.129 0.000 1.061 195 S CB 0.933 64.294 63.200 0.267 0.000 0.812 195 S HN 0.463 nan 8.310 nan 0.000 0.500 196 G N 1.782 110.594 108.800 0.020 0.000 2.217 196 G HA2 -0.169 3.792 3.960 0.001 0.000 0.246 196 G HA3 -0.169 3.792 3.960 0.001 0.000 0.246 196 G C 0.384 175.330 174.900 0.076 0.000 0.990 196 G CA -0.087 45.018 45.100 0.009 0.000 0.627 196 G HN 1.169 nan 8.290 nan 0.000 0.522 197 G N 0.717 109.580 108.800 0.105 0.000 2.562 197 G HA2 0.660 4.621 3.960 0.001 0.000 0.275 197 G HA3 0.660 4.621 3.960 0.001 0.000 0.275 197 G C -1.842 173.144 174.900 0.144 0.000 1.196 197 G CA -0.444 44.733 45.100 0.128 0.000 0.908 197 G HN 0.304 nan 8.290 nan 0.000 0.524 198 P HA 0.301 nan 4.420 nan 0.000 0.274 198 P C -0.968 176.400 177.300 0.113 0.000 1.237 198 P CA -0.409 62.777 63.100 0.144 0.000 0.793 198 P CB 1.640 33.468 31.700 0.213 0.000 0.977 199 L N 2.289 123.539 121.223 0.044 0.000 2.406 199 L HA 0.489 4.829 4.340 0.001 0.000 0.272 199 L C -1.398 175.442 176.870 -0.050 0.000 0.980 199 L CA -0.639 54.165 54.840 -0.060 0.000 0.831 199 L CB 1.921 43.808 42.059 -0.287 0.000 1.253 199 L HN 0.052 nan 8.230 nan 0.000 0.406 200 V N 4.059 123.974 119.914 0.002 0.000 2.531 200 V HA 0.575 4.696 4.120 0.001 0.000 0.301 200 V C -0.773 175.357 176.094 0.059 0.000 1.034 200 V CA -0.484 61.817 62.300 0.001 0.000 0.865 200 V CB 1.737 33.570 31.823 0.016 0.000 0.995 200 V HN 0.924 nan 8.190 nan 0.000 0.424 201 c N 4.079 122.686 118.600 0.011 0.000 2.441 201 c HA 0.551 5.121 4.570 0.001 0.000 0.318 201 c C 0.347 174.448 174.090 0.020 0.000 1.222 201 c CA -1.170 55.185 56.329 0.043 0.000 1.474 201 c CB 0.801 43.312 42.510 0.002 0.000 2.125 201 c HN 0.969 nan 8.230 nan 0.000 0.479 202 N N 2.117 120.847 118.700 0.050 0.000 2.696 202 N HA -0.142 4.598 4.740 0.001 0.000 0.256 202 N C 0.503 176.004 175.510 -0.015 0.000 1.031 202 N CA 1.868 54.930 53.050 0.020 0.000 0.730 202 N CB -1.100 37.390 38.487 0.005 0.000 0.894 202 N HN 1.745 nan 8.380 nan 0.000 0.544 209 L N 5.589 126.700 121.223 -0.186 0.000 2.418 209 L HA 0.436 4.777 4.340 0.001 0.000 0.274 209 L C 0.924 177.747 176.870 -0.078 0.000 1.135 209 L CA 1.069 55.820 54.840 -0.149 0.000 0.870 209 L CB 1.030 43.001 42.059 -0.147 0.000 1.154 209 L HN 0.793 nan 8.230 nan 0.000 0.462 210 Q N 3.802 123.565 119.800 -0.062 0.000 2.369 210 Q HA 0.415 4.756 4.340 0.001 0.000 0.254 210 Q C 0.354 176.347 176.000 -0.012 0.000 0.858 210 Q CA 0.662 56.439 55.803 -0.043 0.000 0.961 210 Q CB 1.318 30.018 28.738 -0.063 0.000 1.119 210 Q HN 0.814 nan 8.270 nan 0.000 0.538 211 G N 0.211 109.004 108.800 -0.012 0.000 2.690 211 G HA2 0.654 4.615 3.960 0.001 0.000 0.293 211 G HA3 0.654 4.615 3.960 0.001 0.000 0.293 211 G C -1.486 173.489 174.900 0.124 0.000 1.399 211 G CA -0.513 44.626 45.100 0.065 0.000 0.890 211 G HN -0.001 nan 8.290 nan 0.000 0.485 212 I N 0.771 121.445 120.570 0.173 0.000 2.474 212 I HA 0.301 4.471 4.170 0.001 0.000 0.294 212 I C 0.313 176.546 176.117 0.193 0.000 1.005 212 I CA -0.538 60.857 61.300 0.158 0.000 1.113 212 I CB 2.399 40.436 38.000 0.062 0.000 1.289 212 I HN 0.368 nan 8.210 nan 0.000 0.436 213 T N 4.035 118.692 114.554 0.172 0.000 2.817 213 T HA 0.048 4.398 4.350 0.001 0.000 0.295 213 T C 0.728 175.393 174.700 -0.058 0.000 0.958 213 T CA -0.046 62.033 62.100 -0.034 0.000 1.157 213 T CB 1.159 70.050 68.868 0.039 0.000 0.898 213 T HN 0.706 nan 8.240 nan 0.000 0.536 214 S N 3.046 118.629 115.700 -0.195 0.000 2.942 214 S HA 0.423 4.893 4.470 0.001 0.000 0.220 214 S C -0.581 174.125 174.600 0.177 0.000 0.945 214 S CA -0.371 57.865 58.200 0.060 0.000 0.851 214 S CB 0.371 63.586 63.200 0.025 0.000 0.820 214 S HN 0.877 nan 8.310 nan 0.000 0.624 215 W N -0.607 120.591 121.300 -0.170 0.000 3.057 215 W HA 0.579 5.240 4.660 0.001 0.000 0.328 215 W C -0.602 175.818 176.519 -0.164 0.000 1.232 215 W CA -0.558 56.702 57.345 -0.141 0.000 1.187 215 W CB 0.205 29.594 29.460 -0.118 0.000 1.417 215 W HN 0.520 nan 8.180 nan 0.000 0.569 216 G N 0.634 109.572 108.800 0.231 0.000 2.548 216 G HA2 0.507 4.468 3.960 0.001 0.000 0.301 216 G HA3 0.507 4.468 3.960 0.001 0.000 0.301 216 G C -0.687 174.394 174.900 0.300 0.000 1.349 216 G CA -0.171 44.989 45.100 0.100 0.000 0.792 216 G HN 1.074 nan 8.290 nan 0.000 0.481 217 S N -1.007 114.865 115.700 0.286 0.000 2.563 217 S HA 0.421 4.891 4.470 0.001 0.000 0.269 217 S C -0.099 174.593 174.600 0.153 0.000 1.364 217 S CA 0.447 58.790 58.200 0.238 0.000 1.010 217 S CB 1.583 64.872 63.200 0.148 0.000 0.877 217 S HN 0.848 nan 8.310 nan 0.000 0.549 218 E N 1.498 121.769 120.200 0.117 0.000 2.255 218 E HA 0.490 4.840 4.350 0.001 0.000 0.256 218 E C -2.505 174.131 176.600 0.060 0.000 0.887 218 E CA -1.890 54.561 56.400 0.085 0.000 0.782 218 E CB 1.007 30.754 29.700 0.078 0.000 1.214 218 E HN 0.666 nan 8.360 nan 0.000 0.417 219 P HA 0.183 nan 4.420 nan 0.000 0.272 219 P C -0.045 177.290 177.300 0.057 0.000 1.230 219 P CA -0.481 62.652 63.100 0.054 0.000 0.788 219 P CB 0.627 32.352 31.700 0.041 0.000 0.949 220 c N 0.248 118.882 118.600 0.056 0.000 2.837 220 c HA 0.269 4.839 4.570 0.001 0.000 0.381 220 c C 1.603 175.715 174.090 0.036 0.000 1.298 220 c CA 1.376 57.734 56.329 0.048 0.000 2.083 220 c CB -1.115 41.418 42.510 0.037 0.000 2.664 220 c HN 0.903 nan 8.230 nan 0.000 0.736 221 A N 0.547 123.386 122.820 0.031 0.000 2.860 221 A HA -0.190 4.131 4.320 0.001 0.000 0.267 221 A C 0.474 178.070 177.584 0.020 0.000 1.421 221 A CA 1.268 53.318 52.037 0.021 0.000 0.831 221 A CB -2.075 16.934 19.000 0.015 0.000 1.041 221 A HN 0.725 nan 8.150 nan 0.000 0.623 222 L N -1.669 119.569 121.223 0.024 0.000 2.718 222 L HA 0.251 4.591 4.340 0.001 0.000 0.147 222 L C 1.890 178.767 176.870 0.011 0.000 1.748 222 L CA 0.084 54.934 54.840 0.017 0.000 2.748 222 L CB -0.442 41.626 42.059 0.016 0.000 2.984 222 L HN 0.489 nan 8.230 nan 0.000 0.700 223 E N 0.451 120.652 120.200 0.003 0.000 2.545 223 E HA -0.281 4.070 4.350 0.001 0.000 0.250 223 E C -0.367 176.224 176.600 -0.014 0.000 1.386 223 E CA 0.778 57.177 56.400 -0.002 0.000 0.696 223 E CB -0.937 28.758 29.700 -0.009 0.000 1.264 223 E HN 0.351 nan 8.360 nan 0.000 0.410 224 R N -0.264 120.236 120.500 0.001 0.000 2.734 224 R HA 0.236 4.576 4.340 0.001 0.000 0.268 224 R C -2.632 173.730 176.300 0.103 0.000 1.785 224 R CA -1.635 54.467 56.100 0.005 0.000 1.461 224 R CB 1.327 31.594 30.300 -0.055 0.000 1.308 224 R HN -0.079 nan 8.270 nan 0.000 0.586 225 P HA -0.017 nan 4.420 nan 0.000 0.271 225 P C 0.037 177.386 177.300 0.080 0.000 1.244 225 P CA -0.095 63.068 63.100 0.104 0.000 0.793 225 P CB 0.686 32.436 31.700 0.082 0.000 0.984 226 S N 0.186 115.874 115.700 -0.019 0.000 2.758 226 S HA 0.664 5.135 4.470 0.001 0.000 0.292 226 S C -0.736 173.619 174.600 -0.409 0.000 1.131 226 S CA -0.613 57.439 58.200 -0.247 0.000 0.997 226 S CB 0.387 63.455 63.200 -0.222 0.000 1.111 226 S HN 0.169 nan 8.310 nan 0.000 0.552 227 L N 1.101 121.814 121.223 -0.850 0.000 2.381 227 L HA 0.580 4.921 4.340 0.001 0.000 0.268 227 L C -1.494 174.860 176.870 -0.860 0.000 0.997 227 L CA -0.467 53.879 54.840 -0.823 0.000 0.818 227 L CB 1.287 42.504 42.059 -1.403 0.000 1.310 227 L HN 0.844 nan 8.230 nan 0.000 0.416 228 Y N -0.329 119.835 120.300 -0.227 0.000 2.512 228 Y HA 0.455 5.006 4.550 0.001 0.000 0.348 228 Y C 0.603 176.486 175.900 -0.028 0.000 0.990 228 Y CA -0.750 57.289 58.100 -0.100 0.000 1.033 228 Y CB 2.064 40.483 38.460 -0.068 0.000 1.259 228 Y HN 0.453 nan 8.280 nan 0.000 0.461 229 T N 2.699 117.336 114.554 0.139 0.000 2.851 229 T HA 0.120 4.471 4.350 0.001 0.000 0.298 229 T C -0.087 174.734 174.700 0.202 0.000 0.977 229 T CA -0.605 61.578 62.100 0.138 0.000 1.126 229 T CB 0.263 69.136 68.868 0.010 0.000 0.916 229 T HN 0.331 nan 8.240 nan 0.000 0.529 230 K N 3.604 124.193 120.400 0.315 0.000 2.219 230 K HA 0.222 4.543 4.320 0.001 0.000 0.280 230 K C 0.920 177.720 176.600 0.333 0.000 1.104 230 K CA -0.287 56.156 56.287 0.259 0.000 0.925 230 K CB 0.230 32.879 32.500 0.248 0.000 1.261 230 K HN 0.370 nan 8.250 nan 0.000 0.445 231 V N 3.828 123.874 119.914 0.220 0.000 2.515 231 V HA -0.235 3.886 4.120 0.001 0.000 0.250 231 V C 2.031 178.270 176.094 0.241 0.000 1.058 231 V CA 1.408 63.872 62.300 0.273 0.000 1.064 231 V CB -0.202 31.701 31.823 0.132 0.000 0.675 231 V HN 0.662 nan 8.190 nan 0.000 0.461 232 V N -0.183 119.766 119.914 0.058 0.000 2.363 232 V HA -0.398 3.722 4.120 0.001 0.000 0.254 232 V C 2.007 178.085 176.094 -0.027 0.000 1.074 232 V CA 2.554 64.829 62.300 -0.043 0.000 1.069 232 V CB -1.407 30.296 31.823 -0.200 0.000 0.659 232 V HN 0.697 nan 8.190 nan 0.000 0.455 233 H N -2.116 116.964 119.070 0.017 0.000 2.563 233 H HA 0.038 4.595 4.556 0.001 0.000 0.272 233 H C 1.032 176.060 175.328 -0.499 0.000 1.005 233 H CA 0.810 56.700 56.048 -0.262 0.000 1.171 233 H CB 0.001 29.527 29.762 -0.393 0.000 1.351 233 H HN 0.587 nan 8.280 nan 0.000 0.602 234 Y N -2.118 118.309 120.300 0.212 0.000 2.666 234 Y HA 0.192 4.743 4.550 0.001 0.000 0.260 234 Y C 1.677 177.716 175.900 0.232 0.000 1.089 234 Y CA -0.591 57.652 58.100 0.239 0.000 1.246 234 Y CB 0.413 38.996 38.460 0.206 0.000 1.353 234 Y HN -0.058 nan 8.280 nan 0.000 0.558 235 R N 1.159 121.801 120.500 0.236 0.000 2.112 235 R HA -0.228 4.112 4.340 0.001 0.000 0.242 235 R C 2.105 178.475 176.300 0.117 0.000 1.137 235 R CA 1.899 58.080 56.100 0.135 0.000 0.944 235 R CB -0.119 30.224 30.300 0.071 0.000 0.857 235 R HN 0.325 nan 8.270 nan 0.000 0.435 236 K N -0.331 120.148 120.400 0.131 0.000 2.002 236 K HA -0.219 4.102 4.320 0.001 0.000 0.209 236 K C 2.034 178.715 176.600 0.135 0.000 1.048 236 K CA 1.790 58.137 56.287 0.101 0.000 0.930 236 K CB -0.394 32.167 32.500 0.102 0.000 0.714 236 K HN 0.194 nan 8.250 nan 0.000 0.438 237 W N 1.830 123.169 121.300 0.065 0.000 2.317 237 W HA -0.231 4.430 4.660 0.002 0.000 0.318 237 W C 1.633 178.157 176.519 0.008 0.000 1.227 237 W CA 1.852 59.246 57.345 0.082 0.000 1.269 237 W CB -0.482 29.124 29.460 0.244 0.000 1.155 237 W HN 0.059 nan 8.180 nan 0.000 0.484 238 I N 1.302 121.858 120.570 -0.024 0.000 2.113 238 I HA -0.443 3.727 4.170 0.001 0.000 0.242 238 I C 2.834 178.641 176.117 -0.516 0.000 1.064 238 I CA 2.243 63.288 61.300 -0.424 0.000 1.320 238 I CB -0.900 37.035 38.000 -0.109 0.000 1.028 238 I HN 0.021 nan 8.210 nan 0.000 0.406 239 K N 0.901 121.122 120.400 -0.299 0.000 2.103 239 K HA -0.247 4.074 4.320 0.001 0.000 0.207 239 K C 1.477 177.862 176.600 -0.359 0.000 1.048 239 K CA 2.117 58.220 56.287 -0.307 0.000 0.930 239 K CB -0.359 32.041 32.500 -0.167 0.000 0.716 239 K HN 0.303 nan 8.250 nan 0.000 0.444 240 D N 0.493 120.700 120.400 -0.321 0.000 2.084 240 D HA -0.097 4.544 4.640 0.001 0.000 0.196 240 D C 1.868 177.922 176.300 -0.411 0.000 0.985 240 D CA 1.946 55.780 54.000 -0.277 0.000 0.826 240 D CB -0.654 40.046 40.800 -0.167 0.000 0.978 240 D HN 0.287 nan 8.370 nan 0.000 0.456 241 T N 1.319 115.496 114.554 -0.628 0.000 2.685 241 T HA -0.161 4.190 4.350 0.001 0.000 0.268 241 T C 2.234 176.432 174.700 -0.837 0.000 1.034 241 T CA 0.882 62.525 62.100 -0.762 0.000 1.149 241 T CB -0.263 67.921 68.868 -1.141 0.000 0.860 241 T HN 0.156 nan 8.240 nan 0.000 0.449 242 I N 0.072 120.058 120.570 -0.974 0.000 2.233 242 I HA -0.106 4.064 4.170 0.001 0.000 0.243 242 I C 2.542 178.304 176.117 -0.591 0.000 1.093 242 I CA 0.670 61.266 61.300 -1.175 0.000 1.380 242 I CB -0.392 36.844 38.000 -1.273 0.000 1.067 242 I HN 0.061 nan 8.210 nan 0.000 0.413 243 V N 1.098 120.751 119.914 -0.434 0.000 2.233 243 V HA -0.365 3.755 4.120 0.001 0.000 0.247 243 V C 2.704 178.693 176.094 -0.175 0.000 1.050 243 V CA 2.252 64.405 62.300 -0.245 0.000 1.010 243 V CB -0.898 30.806 31.823 -0.197 0.000 0.637 243 V HN 0.527 nan 8.190 nan 0.000 0.444 244 A N -0.413 122.293 122.820 -0.189 0.000 2.084 244 A HA -0.205 4.115 4.320 0.001 0.000 0.221 244 A C 1.418 178.968 177.584 -0.057 0.000 1.161 244 A CA 1.939 53.908 52.037 -0.112 0.000 0.653 244 A CB -0.449 18.484 19.000 -0.112 0.000 0.802 244 A HN 0.699 nan 8.150 nan 0.000 0.457 245 N N -0.062 118.593 118.700 -0.075 0.000 2.642 245 N HA 0.191 4.931 4.740 0.001 0.000 0.308 245 N C -2.893 172.729 175.510 0.186 0.000 1.914 245 N CA -0.862 52.238 53.050 0.084 0.000 0.893 245 N CB 1.004 39.565 38.487 0.124 0.000 1.322 245 N HN 0.355 nan 8.380 nan 0.000 0.490 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.178 63.100 0.130 0.000 0.800 246 P CB 0.000 31.736 31.700 0.061 0.000 0.726