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 1dan_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.015 38.000 0.024 0.000 1.214 17 V N 4.272 124.221 119.914 0.059 0.000 2.370 17 V HA 0.684 4.814 4.120 0.017 0.000 0.279 17 V C 1.118 177.240 176.094 0.047 0.000 1.029 17 V CA 0.460 62.788 62.300 0.047 0.000 0.870 17 V CB 1.163 33.016 31.823 0.050 0.000 0.984 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.618 112.433 108.800 0.025 0.000 2.143 18 G HA2 -0.143 3.827 3.960 0.017 0.000 0.248 18 G HA3 -0.143 3.827 3.960 0.017 0.000 0.248 18 G C 0.459 175.368 174.900 0.015 0.000 0.991 18 G CA 0.134 45.240 45.100 0.011 0.000 0.689 18 G HN 1.280 nan 8.290 nan 0.000 0.522 19 G N -1.002 107.811 108.800 0.021 0.000 2.583 19 G HA2 0.720 4.690 3.960 0.017 0.000 0.280 19 G HA3 0.720 4.690 3.960 0.017 0.000 0.280 19 G C -0.093 174.807 174.900 0.000 0.000 1.376 19 G CA -0.467 44.644 45.100 0.018 0.000 1.043 19 G HN 0.438 nan 8.290 nan 0.000 0.538 20 K N -1.489 118.906 120.400 -0.007 0.000 2.433 20 K HA 0.534 4.864 4.320 0.017 0.000 0.252 20 K C -1.009 175.578 176.600 -0.022 0.000 1.015 20 K CA -0.839 55.440 56.287 -0.012 0.000 0.860 20 K CB 2.547 35.040 32.500 -0.012 0.000 1.359 20 K HN 0.200 nan 8.250 nan 0.000 0.452 21 V N 1.360 121.266 119.914 -0.012 0.000 2.572 21 V HA -0.021 4.109 4.120 0.017 0.000 0.291 21 V C 0.120 176.211 176.094 -0.005 0.000 1.039 21 V CA -0.540 61.759 62.300 -0.002 0.000 1.055 21 V CB 0.941 32.788 31.823 0.041 0.000 0.969 21 V HN 0.795 nan 8.190 nan 0.000 0.482 22 c N 9.033 127.619 118.600 -0.023 0.000 2.555 22 c HA 0.367 4.947 4.570 0.017 0.000 0.385 22 c C -1.947 172.128 174.090 -0.026 0.000 1.296 22 c CA -1.694 54.598 56.329 -0.062 0.000 1.757 22 c CB -0.166 42.264 42.510 -0.133 0.000 2.445 22 c HN 0.757 nan 8.230 nan 0.000 0.571 23 P HA 0.045 nan 4.420 nan 0.000 0.265 23 P C -0.670 176.473 177.300 -0.263 0.000 1.193 23 P CA 0.236 63.253 63.100 -0.139 0.000 0.765 23 P CB 0.399 32.032 31.700 -0.112 0.000 0.823 24 K N 2.683 122.792 120.400 -0.484 0.000 2.504 24 K HA 0.093 4.423 4.320 0.017 0.000 0.278 24 K C 1.222 177.696 176.600 -0.209 0.000 1.025 24 K CA 1.213 57.188 56.287 -0.521 0.000 1.093 24 K CB -0.825 31.344 32.500 -0.552 0.000 0.873 24 K HN 0.774 nan 8.250 nan 0.000 0.483 25 G N 3.629 112.336 108.800 -0.155 0.000 2.234 25 G HA2 -0.260 3.710 3.960 0.017 0.000 0.235 25 G HA3 -0.260 3.710 3.960 0.017 0.000 0.235 25 G C 0.571 175.256 174.900 -0.359 0.000 0.997 25 G CA 0.306 45.239 45.100 -0.279 0.000 0.623 25 G HN 0.751 nan 8.290 nan 0.000 0.514 26 E N -0.785 119.217 120.200 -0.330 0.000 2.489 26 E HA 0.232 4.593 4.350 0.017 0.000 0.193 26 E C 0.360 176.624 176.600 -0.560 0.000 1.057 26 E CA 0.552 56.721 56.400 -0.385 0.000 0.866 26 E CB 0.220 29.758 29.700 -0.269 0.000 0.916 26 E HN 0.421 nan 8.360 nan 0.000 0.500 27 c N 1.734 119.983 118.600 -0.585 0.000 3.290 27 c HA 0.197 4.777 4.570 0.017 0.000 0.206 27 c C -1.369 172.216 174.090 -0.842 0.000 1.639 27 c CA -1.042 54.824 56.329 -0.772 0.000 1.408 27 c CB 0.180 42.427 42.510 -0.438 0.000 2.197 27 c HN 0.294 nan 8.230 nan 0.000 0.508 28 P HA -0.087 nan 4.420 nan 0.000 0.228 28 P C 0.645 177.743 177.300 -0.335 0.000 1.151 28 P CA 1.274 64.019 63.100 -0.591 0.000 0.770 28 P CB 0.003 31.409 31.700 -0.489 0.000 0.786 29 W N -0.810 120.481 121.300 -0.014 0.000 3.278 29 W HA 0.449 5.121 4.660 0.021 0.000 0.308 29 W C 0.601 177.156 176.519 0.061 0.000 1.253 29 W CA -0.713 56.650 57.345 0.031 0.000 1.759 29 W CB -1.362 28.112 29.460 0.023 0.000 1.093 29 W HN -0.155 nan 8.180 nan 0.000 0.648 30 Q N 2.271 122.119 119.800 0.080 0.000 2.311 30 Q HA 0.326 4.676 4.340 0.017 0.000 0.272 30 Q C -0.685 175.464 176.000 0.249 0.000 1.012 30 Q CA 0.166 56.062 55.803 0.155 0.000 0.891 30 Q CB 1.046 29.768 28.738 -0.027 0.000 1.201 30 Q HN 0.113 nan 8.270 nan 0.000 0.391 31 V N 5.137 125.226 119.914 0.292 0.000 2.628 31 V HA 0.486 4.616 4.120 0.017 0.000 0.306 31 V C -0.907 175.393 176.094 0.344 0.000 1.045 31 V CA -1.027 61.441 62.300 0.279 0.000 0.905 31 V CB 1.651 33.607 31.823 0.221 0.000 0.997 31 V HN 0.789 nan 8.190 nan 0.000 0.436 32 L N 5.439 126.795 121.223 0.220 0.000 2.313 32 L HA 0.637 4.987 4.340 0.017 0.000 0.283 32 L C -0.905 175.984 176.870 0.032 0.000 1.013 32 L CA 0.048 54.927 54.840 0.065 0.000 0.816 32 L CB 1.240 43.087 42.059 -0.354 0.000 1.236 32 L HN 0.543 nan 8.230 nan 0.000 0.419 33 L N 6.348 127.596 121.223 0.042 0.000 2.307 33 L HA 0.558 4.908 4.340 0.017 0.000 0.284 33 L C -0.856 176.007 176.870 -0.010 0.000 1.023 33 L CA -0.528 54.338 54.840 0.044 0.000 0.810 33 L CB 1.558 43.667 42.059 0.083 0.000 1.231 33 L HN 0.572 nan 8.230 nan 0.000 0.423 34 L N 4.171 125.389 121.223 -0.010 0.000 2.362 34 L HA 0.743 5.093 4.340 0.017 0.000 0.271 34 L C -0.166 176.693 176.870 -0.019 0.000 1.002 34 L CA -0.863 53.956 54.840 -0.035 0.000 0.818 34 L CB 2.157 44.186 42.059 -0.051 0.000 1.298 34 L HN 0.375 nan 8.230 nan 0.000 0.420 38 G N 0.423 109.202 108.800 -0.034 0.000 2.196 38 G HA2 -0.290 3.680 3.960 0.017 0.000 0.268 38 G HA3 -0.290 3.680 3.960 0.017 0.000 0.268 38 G C 0.166 175.036 174.900 -0.049 0.000 0.975 38 G CA 0.548 45.626 45.100 -0.037 0.000 0.648 38 G HN 0.717 nan 8.290 nan 0.000 0.538 39 A N -0.005 122.785 122.820 -0.050 0.000 2.274 39 A HA 0.716 5.046 4.320 0.017 0.000 0.309 39 A C 0.504 178.048 177.584 -0.065 0.000 1.226 39 A CA 0.373 52.376 52.037 -0.056 0.000 0.853 39 A CB 0.656 19.626 19.000 -0.050 0.000 1.146 39 A HN 0.696 nan 8.150 nan 0.000 0.518 40 Q N 1.874 121.628 119.800 -0.076 0.000 2.247 40 Q HA 0.106 4.456 4.340 0.017 0.000 0.288 40 Q C 0.024 175.989 176.000 -0.058 0.000 1.079 40 Q CA 0.163 55.916 55.803 -0.084 0.000 0.932 40 Q CB 0.357 29.041 28.738 -0.089 0.000 1.133 40 Q HN 0.788 nan 8.270 nan 0.000 0.377 41 L N 4.427 125.615 121.223 -0.058 0.000 2.453 41 L HA 0.370 4.720 4.340 0.017 0.000 0.190 41 L C -0.389 176.439 176.870 -0.070 0.000 1.093 41 L CA 0.898 55.694 54.840 -0.073 0.000 0.834 41 L CB 0.963 42.961 42.059 -0.102 0.000 1.090 41 L HN 0.797 nan 8.230 nan 0.000 0.489 42 c N -2.012 116.558 118.600 -0.050 0.000 3.314 42 c HA 0.732 5.312 4.570 0.017 0.000 0.344 42 c C 0.329 174.460 174.090 0.070 0.000 1.461 42 c CA -0.645 55.669 56.329 -0.026 0.000 1.249 42 c CB 0.924 43.338 42.510 -0.160 0.000 1.632 42 c HN 0.550 nan 8.230 nan 0.000 0.452 43 G N -0.493 108.372 108.800 0.108 0.000 2.552 43 G HA2 0.783 4.753 3.960 0.017 0.000 0.318 43 G HA3 0.783 4.753 3.960 0.017 0.000 0.318 43 G C -0.390 174.607 174.900 0.162 0.000 1.240 43 G CA 0.219 45.437 45.100 0.196 0.000 1.002 43 G HN 1.412 nan 8.290 nan 0.000 0.493 44 G N -2.093 106.829 108.800 0.204 0.000 2.608 44 G HA2 0.566 4.536 3.960 0.017 0.000 0.291 44 G HA3 0.566 4.536 3.960 0.017 0.000 0.291 44 G C -1.387 173.647 174.900 0.224 0.000 1.425 44 G CA -0.392 44.828 45.100 0.199 0.000 0.787 44 G HN 0.702 nan 8.290 nan 0.000 0.484 45 T N 0.659 115.346 114.554 0.221 0.000 2.841 45 T HA 0.449 4.809 4.350 0.017 0.000 0.285 45 T C -0.734 174.107 174.700 0.235 0.000 0.991 45 T CA -0.361 61.884 62.100 0.243 0.000 0.966 45 T CB 1.695 70.685 68.868 0.204 0.000 0.962 45 T HN 0.550 nan 8.240 nan 0.000 0.438 46 L N 5.480 126.861 121.223 0.264 0.000 2.313 46 L HA 0.459 4.809 4.340 0.017 0.000 0.282 46 L C 0.914 177.916 176.870 0.220 0.000 1.092 46 L CA 0.009 54.993 54.840 0.239 0.000 0.831 46 L CB 0.022 42.224 42.059 0.239 0.000 1.159 46 L HN 0.785 nan 8.230 nan 0.000 0.442 47 I N 1.011 121.706 120.570 0.208 0.000 4.057 47 I HA 0.424 4.604 4.170 0.017 0.000 0.334 47 I C -0.089 176.131 176.117 0.172 0.000 1.308 47 I CA -0.137 61.265 61.300 0.170 0.000 1.125 47 I CB -0.214 37.879 38.000 0.155 0.000 1.034 47 I HN 0.728 nan 8.210 nan 0.000 0.401 48 N N -0.644 118.177 118.700 0.202 0.000 3.427 48 N HA 0.063 4.813 4.740 0.017 0.000 0.313 48 N C 0.552 176.161 175.510 0.164 0.000 1.491 48 N CA 0.023 53.183 53.050 0.183 0.000 0.870 48 N CB 0.172 38.783 38.487 0.207 0.000 1.763 48 N HN -0.062 nan 8.380 nan 0.000 0.502 49 T N -2.314 112.316 114.554 0.128 0.000 2.962 49 T HA -0.043 4.317 4.350 0.017 0.000 0.270 49 T C 1.412 176.129 174.700 0.028 0.000 1.088 49 T CA 1.583 63.730 62.100 0.078 0.000 1.127 49 T CB -0.733 68.167 68.868 0.054 0.000 0.883 49 T HN 0.662 nan 8.240 nan 0.000 0.493 50 I N -5.156 115.412 120.570 -0.003 0.000 4.439 50 I HA 0.563 4.743 4.170 0.017 0.000 0.331 50 I C -0.476 175.444 176.117 -0.328 0.000 1.345 50 I CA -1.253 59.923 61.300 -0.208 0.000 1.193 50 I CB 0.379 38.150 38.000 -0.382 0.000 1.221 50 I HN 0.012 nan 8.210 nan 0.000 0.429 51 W N 1.205 122.535 121.300 0.050 0.000 2.573 51 W HA 0.735 5.406 4.660 0.018 0.000 0.326 51 W C -0.799 175.767 176.519 0.079 0.000 1.049 51 W CA -0.939 56.438 57.345 0.053 0.000 1.220 51 W CB 1.946 31.431 29.460 0.042 0.000 1.373 51 W HN -0.360 nan 8.180 nan 0.000 0.507 52 V N 3.603 123.733 119.914 0.360 0.000 2.656 52 V HA 0.480 4.610 4.120 0.017 0.000 0.307 52 V C -0.488 175.763 176.094 0.262 0.000 1.051 52 V CA -1.095 61.365 62.300 0.266 0.000 0.893 52 V CB 1.840 33.789 31.823 0.211 0.000 0.999 52 V HN 0.291 nan 8.190 nan 0.000 0.426 53 V N 3.301 123.349 119.914 0.223 0.000 2.532 53 V HA 0.805 4.935 4.120 0.017 0.000 0.295 53 V C 0.210 176.415 176.094 0.185 0.000 1.041 53 V CA 0.127 62.542 62.300 0.192 0.000 0.926 53 V CB 1.733 33.656 31.823 0.167 0.000 0.992 53 V HN 0.977 nan 8.190 nan 0.000 0.457 54 S N 1.998 117.801 115.700 0.171 0.000 2.843 54 S HA 0.856 5.336 4.470 0.017 0.000 0.301 54 S C -1.036 173.612 174.600 0.080 0.000 1.206 54 S CA 0.099 58.390 58.200 0.152 0.000 0.875 54 S CB 1.645 64.993 63.200 0.247 0.000 1.248 54 S HN 1.182 nan 8.310 nan 0.000 0.555 55 A N 0.622 123.430 122.820 -0.020 0.000 2.305 55 A HA 0.784 5.114 4.320 0.017 0.000 0.322 55 A C 1.066 178.553 177.584 -0.162 0.000 1.187 55 A CA 0.092 52.044 52.037 -0.142 0.000 0.825 55 A CB 0.737 19.570 19.000 -0.279 0.000 1.164 55 A HN 1.381 nan 8.150 nan 0.000 0.498 56 A N 1.332 124.036 122.820 -0.193 0.000 1.940 56 A HA -0.197 4.133 4.320 0.017 0.000 0.219 56 A C 1.804 179.287 177.584 -0.169 0.000 1.176 56 A CA 1.946 53.834 52.037 -0.248 0.000 0.631 56 A CB -1.115 17.329 19.000 -0.928 0.000 0.814 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 H N -1.737 117.256 119.070 -0.129 0.000 2.518 57 H HA -0.099 4.467 4.556 0.017 0.000 0.289 57 H C 1.764 177.045 175.328 -0.079 0.000 1.051 57 H CA 1.346 57.414 56.048 0.033 0.000 1.280 57 H CB -0.726 29.079 29.762 0.073 0.000 1.380 57 H HN 0.431 nan 8.280 nan 0.000 0.566 58 c N 0.803 119.041 118.600 -0.603 0.000 2.432 58 c HA 0.053 4.633 4.570 0.017 0.000 0.282 58 c C 0.605 174.248 174.090 -0.745 0.000 1.388 58 c CA 0.071 55.953 56.329 -0.744 0.000 1.777 58 c CB -1.394 40.441 42.510 -1.124 0.000 1.882 58 c HN 0.307 nan 8.230 nan 0.000 0.520 59 F N 0.181 120.128 119.950 -0.006 0.000 2.470 59 F HA 0.310 4.847 4.527 0.016 0.000 0.329 59 F C 0.746 176.594 175.800 0.081 0.000 1.072 59 F CA -1.278 56.732 58.000 0.017 0.000 0.989 59 F CB -0.036 39.053 39.000 0.148 0.000 1.193 59 F HN -0.086 nan 8.300 nan 0.000 0.481 60 N N 1.964 120.541 118.700 -0.205 0.000 3.046 60 N HA -0.238 4.512 4.740 0.017 0.000 0.301 60 N C 0.271 175.728 175.510 -0.088 0.000 1.069 60 N CA 0.614 53.617 53.050 -0.077 0.000 0.855 60 N CB -0.209 38.249 38.487 -0.050 0.000 0.940 60 N HN 0.682 nan 8.380 nan 0.000 0.623 61 W N 0.233 121.547 121.300 0.023 0.000 2.560 61 W HA -0.096 4.574 4.660 0.018 0.000 0.252 61 W C 2.027 178.546 176.519 -0.001 0.000 1.242 61 W CA 0.123 57.478 57.345 0.017 0.000 1.242 61 W CB -0.045 29.419 29.460 0.006 0.000 1.136 61 W HN 0.328 nan 8.180 nan 0.000 0.625 62 R N 0.050 120.650 120.500 0.166 0.000 2.280 62 R HA 0.041 4.392 4.340 0.017 0.000 0.195 62 R C 0.743 177.066 176.300 0.039 0.000 0.935 62 R CA 0.428 56.579 56.100 0.086 0.000 1.033 62 R CB -0.186 30.145 30.300 0.053 0.000 0.964 62 R HN 0.176 nan 8.270 nan 0.000 0.489 63 N N 0.957 119.673 118.700 0.026 0.000 2.320 63 N HA 0.016 4.766 4.740 0.017 0.000 0.237 63 N C -0.620 174.893 175.510 0.005 0.000 1.129 63 N CA -0.016 53.035 53.050 0.001 0.000 0.854 63 N CB 0.648 39.124 38.487 -0.018 0.000 1.083 63 N HN 0.020 nan 8.380 nan 0.000 0.504 64 L N 1.768 123.013 121.223 0.037 0.000 2.259 64 L HA 0.487 4.837 4.340 0.017 0.000 0.288 64 L C -0.504 176.401 176.870 0.058 0.000 1.051 64 L CA -0.365 54.511 54.840 0.061 0.000 0.824 64 L CB 0.150 42.285 42.059 0.126 0.000 1.206 64 L HN -0.011 nan 8.230 nan 0.000 0.429 65 I N 3.973 124.569 120.570 0.043 0.000 2.569 65 I HA 0.653 4.833 4.170 0.017 0.000 0.296 65 I C -0.197 175.947 176.117 0.046 0.000 1.028 65 I CA -0.819 60.502 61.300 0.035 0.000 1.082 65 I CB 2.064 40.070 38.000 0.010 0.000 1.264 65 I HN 0.682 nan 8.210 nan 0.000 0.429 66 A N 5.880 128.731 122.820 0.052 0.000 2.303 66 A HA 0.766 5.096 4.320 0.017 0.000 0.320 66 A C -0.851 176.762 177.584 0.048 0.000 1.192 66 A CA -0.476 51.601 52.037 0.066 0.000 0.821 66 A CB 1.150 20.202 19.000 0.087 0.000 1.188 66 A HN 0.414 nan 8.150 nan 0.000 0.492 67 V N 3.788 123.724 119.914 0.038 0.000 2.459 67 V HA 0.499 4.630 4.120 0.017 0.000 0.295 67 V C -0.130 176.007 176.094 0.071 0.000 1.029 67 V CA -0.315 62.002 62.300 0.028 0.000 0.874 67 V CB 1.205 33.011 31.823 -0.028 0.000 0.985 67 V HN 0.811 nan 8.190 nan 0.000 0.438 68 L N 2.851 124.122 121.223 0.080 0.000 2.319 68 L HA 0.788 5.139 4.340 0.017 0.000 0.267 68 L C 1.171 178.104 176.870 0.105 0.000 1.011 68 L CA -0.162 54.744 54.840 0.110 0.000 0.818 68 L CB 1.869 43.989 42.059 0.102 0.000 1.316 68 L HN 0.874 nan 8.230 nan 0.000 0.432 69 G N 0.896 109.771 108.800 0.125 0.000 2.155 69 G HA2 -0.272 3.698 3.960 0.017 0.000 0.257 69 G HA3 -0.272 3.698 3.960 0.017 0.000 0.257 69 G C 0.013 174.997 174.900 0.141 0.000 0.983 69 G CA 0.390 45.563 45.100 0.122 0.000 0.676 69 G HN 0.614 nan 8.290 nan 0.000 0.528 70 E N -0.755 119.560 120.200 0.192 0.000 2.349 70 E HA 0.630 4.990 4.350 0.017 0.000 0.265 70 E C 0.829 177.696 176.600 0.446 0.000 1.064 70 E CA -0.133 56.395 56.400 0.215 0.000 0.886 70 E CB 0.717 30.451 29.700 0.056 0.000 1.036 70 E HN 0.483 nan 8.360 nan 0.000 0.413 71 H N 1.207 120.443 119.070 0.277 0.000 1.719 71 H HA 0.249 4.813 4.556 0.013 0.000 0.154 71 H C -0.960 174.581 175.328 0.354 0.000 1.014 71 H CA 0.203 56.446 56.048 0.325 0.000 1.028 71 H CB 0.313 30.159 29.762 0.140 0.000 0.866 71 H HN 0.462 nan 8.280 nan 0.000 0.314 72 D N 1.256 121.644 120.400 -0.020 0.000 2.349 72 D HA 0.151 4.801 4.640 0.017 0.000 0.232 72 D C 0.866 177.089 176.300 -0.128 0.000 1.071 72 D CA -0.308 53.626 54.000 -0.111 0.000 0.832 72 D CB 1.211 41.984 40.800 -0.046 0.000 1.086 72 D HN 0.462 nan 8.370 nan 0.000 0.504 73 L N 2.589 123.706 121.223 -0.176 0.000 2.551 73 L HA -0.055 4.295 4.340 0.017 0.000 0.228 73 L C 1.887 178.618 176.870 -0.231 0.000 1.153 73 L CA 0.544 55.224 54.840 -0.268 0.000 0.851 73 L CB -0.331 41.540 42.059 -0.313 0.000 0.959 73 L HN 0.339 nan 8.230 nan 0.000 0.451 74 S N -0.862 114.735 115.700 -0.172 0.000 2.556 74 S HA 0.086 4.566 4.470 0.017 0.000 0.216 74 S C 0.386 174.884 174.600 -0.168 0.000 0.970 74 S CA -0.533 57.579 58.200 -0.147 0.000 0.912 74 S CB -0.095 63.053 63.200 -0.087 0.000 0.790 74 S HN 0.624 nan 8.310 nan 0.000 0.504 75 E N -0.153 119.910 120.200 -0.228 0.000 2.390 75 E HA 0.373 4.733 4.350 0.017 0.000 0.280 75 E C -1.694 174.736 176.600 -0.284 0.000 0.992 75 E CA -1.038 55.241 56.400 -0.201 0.000 0.790 75 E CB 0.638 30.294 29.700 -0.073 0.000 1.248 75 E HN 0.246 nan 8.360 nan 0.000 0.447 76 H N 1.606 120.664 119.070 -0.020 0.000 2.476 76 H HA 0.335 4.885 4.556 -0.009 0.000 0.328 76 H C -1.061 174.255 175.328 -0.020 0.000 1.073 76 H CA -0.469 55.566 56.048 -0.023 0.000 1.229 76 H CB 1.659 31.405 29.762 -0.027 0.000 1.432 76 H HN 0.694 nan 8.280 nan 0.000 0.477 77 D N 0.146 120.600 120.400 0.091 0.000 2.553 77 D HA 0.244 4.894 4.640 0.017 0.000 0.249 77 D C 1.252 177.561 176.300 0.015 0.000 1.062 77 D CA -0.978 53.040 54.000 0.031 0.000 1.085 77 D CB 0.426 41.220 40.800 -0.010 0.000 1.350 77 D HN 0.447 nan 8.370 nan 0.000 0.575 78 G N -1.062 107.725 108.800 -0.021 0.000 3.155 78 G HA2 -0.019 3.951 3.960 0.017 0.000 0.213 78 G HA3 -0.019 3.951 3.960 0.017 0.000 0.213 78 G C 0.162 175.033 174.900 -0.048 0.000 1.196 78 G CA -0.061 45.022 45.100 -0.028 0.000 0.846 78 G HN 0.413 nan 8.290 nan 0.000 0.516 79 D N 0.175 120.532 120.400 -0.072 0.000 2.366 79 D HA 0.049 4.699 4.640 0.017 0.000 0.205 79 D C 0.660 176.954 176.300 -0.011 0.000 1.022 79 D CA 0.216 54.160 54.000 -0.093 0.000 0.868 79 D CB 0.528 41.174 40.800 -0.256 0.000 0.953 79 D HN 0.317 nan 8.370 nan 0.000 0.514 80 E N 1.069 121.280 120.200 0.017 0.000 2.398 80 E HA 0.196 4.556 4.350 0.017 0.000 0.263 80 E C -0.057 176.562 176.600 0.032 0.000 1.046 80 E CA 0.422 56.847 56.400 0.043 0.000 0.908 80 E CB 0.776 30.519 29.700 0.071 0.000 0.963 80 E HN 0.003 nan 8.360 nan 0.000 0.431 81 Q N 1.172 120.995 119.800 0.038 0.000 2.274 81 Q HA 0.414 4.764 4.340 0.017 0.000 0.268 81 Q C -1.255 174.764 176.000 0.031 0.000 1.015 81 Q CA -0.550 55.271 55.803 0.030 0.000 0.775 81 Q CB 2.233 30.994 28.738 0.038 0.000 1.256 81 Q HN 0.394 nan 8.270 nan 0.000 0.442 82 S N 2.106 117.818 115.700 0.020 0.000 2.549 82 S HA 0.659 5.140 4.470 0.017 0.000 0.297 82 S C -0.577 174.036 174.600 0.022 0.000 1.115 82 S CA -0.815 57.396 58.200 0.018 0.000 1.059 82 S CB 0.952 64.154 63.200 0.005 0.000 1.046 82 S HN 0.341 nan 8.310 nan 0.000 0.506 83 R N 1.473 121.990 120.500 0.028 0.000 2.626 83 R HA 0.418 4.769 4.340 0.017 0.000 0.274 83 R C -1.226 175.094 176.300 0.035 0.000 1.031 83 R CA -0.882 55.239 56.100 0.036 0.000 0.898 83 R CB 1.479 31.800 30.300 0.035 0.000 1.222 83 R HN 0.501 nan 8.270 nan 0.000 0.455 84 R N 0.247 120.767 120.500 0.033 0.000 2.490 84 R HA 0.328 4.678 4.340 0.017 0.000 0.278 84 R C -0.063 176.260 176.300 0.038 0.000 1.069 84 R CA -0.469 55.640 56.100 0.015 0.000 1.080 84 R CB 0.609 30.878 30.300 -0.051 0.000 1.030 84 R HN 0.234 nan 8.270 nan 0.000 0.491 85 V N 3.610 123.551 119.914 0.045 0.000 2.405 85 V HA 0.129 4.259 4.120 0.017 0.000 0.264 85 V C 1.129 177.245 176.094 0.036 0.000 1.048 85 V CA 0.365 62.693 62.300 0.046 0.000 0.966 85 V CB 0.608 32.479 31.823 0.080 0.000 1.015 85 V HN 0.999 nan 8.190 nan 0.000 0.477 86 A N 4.464 127.292 122.820 0.012 0.000 1.897 86 A HA -0.004 4.326 4.320 0.017 0.000 0.215 86 A C 1.014 178.583 177.584 -0.025 0.000 1.181 86 A CA 0.967 53.013 52.037 0.015 0.000 0.620 86 A CB 0.058 19.069 19.000 0.019 0.000 0.821 86 A HN 0.735 nan 8.150 nan 0.000 0.443 87 Q N -1.442 118.326 119.800 -0.053 0.000 2.377 87 Q HA 0.568 4.918 4.340 0.017 0.000 0.279 87 Q C -2.229 173.737 176.000 -0.056 0.000 1.049 87 Q CA -0.540 55.225 55.803 -0.063 0.000 0.825 87 Q CB 2.467 31.180 28.738 -0.042 0.000 1.401 87 Q HN 0.073 nan 8.270 nan 0.000 0.404 88 V N 4.811 124.651 119.914 -0.124 0.000 2.380 88 V HA 0.455 4.585 4.120 0.017 0.000 0.286 88 V C -0.668 175.350 176.094 -0.127 0.000 1.015 88 V CA -0.440 61.750 62.300 -0.184 0.000 0.834 88 V CB 1.340 32.953 31.823 -0.351 0.000 1.009 88 V HN 0.647 nan 8.190 nan 0.000 0.428 89 I N 6.802 127.359 120.570 -0.022 0.000 2.339 89 I HA 0.580 4.760 4.170 0.017 0.000 0.290 89 I C -0.101 176.102 176.117 0.143 0.000 0.994 89 I CA -0.435 60.884 61.300 0.031 0.000 1.191 89 I CB 1.320 39.314 38.000 -0.010 0.000 1.343 89 I HN 0.580 nan 8.210 nan 0.000 0.458 90 I N 4.113 124.787 120.570 0.174 0.000 2.740 90 I HA 0.706 4.886 4.170 0.017 0.000 0.303 90 I C -2.809 173.473 176.117 0.274 0.000 1.044 90 I CA -2.836 58.575 61.300 0.186 0.000 1.064 90 I CB 2.044 40.080 38.000 0.060 0.000 1.249 90 I HN 0.187 nan 8.210 nan 0.000 0.433 91 P HA 0.112 nan 4.420 nan 0.000 0.271 91 P C 0.584 177.922 177.300 0.063 0.000 1.216 91 P CA -0.217 62.852 63.100 -0.052 0.000 0.776 91 P CB 1.014 32.317 31.700 -0.662 0.000 0.881 92 S N 0.890 116.661 115.700 0.119 0.000 2.419 92 S HA -0.164 4.317 4.470 0.017 0.000 0.233 92 S C 1.591 176.212 174.600 0.035 0.000 1.016 92 S CA 1.731 59.989 58.200 0.096 0.000 0.974 92 S CB -1.669 61.593 63.200 0.104 0.000 0.786 92 S HN 0.583 nan 8.310 nan 0.000 0.492 93 T N -1.959 112.557 114.554 -0.063 0.000 3.007 93 T HA -0.011 4.349 4.350 0.017 0.000 0.270 93 T C 0.497 175.172 174.700 -0.042 0.000 1.107 93 T CA 0.150 62.163 62.100 -0.146 0.000 1.118 93 T CB -0.843 67.739 68.868 -0.476 0.000 0.889 93 T HN 0.512 nan 8.240 nan 0.000 0.506 94 Y N 2.098 122.331 120.300 -0.113 0.000 2.377 94 Y HA 0.458 5.018 4.550 0.017 0.000 0.330 94 Y C -0.730 175.184 175.900 0.023 0.000 1.108 94 Y CA -1.403 56.695 58.100 -0.004 0.000 1.308 94 Y CB 0.725 39.177 38.460 -0.014 0.000 1.216 94 Y HN -0.076 nan 8.280 nan 0.000 0.518 95 V N 9.468 128.951 119.914 -0.718 0.000 2.350 95 V HA 0.313 4.443 4.120 0.017 0.000 0.285 95 V C -2.203 173.350 176.094 -0.902 0.000 1.014 95 V CA -2.242 59.709 62.300 -0.582 0.000 0.831 95 V CB 1.227 32.882 31.823 -0.281 0.000 1.000 95 V HN 0.764 nan 8.190 nan 0.000 0.433 96 P HA 0.165 nan 4.420 nan 0.000 0.264 96 P C 1.048 178.226 177.300 -0.204 0.000 1.179 96 P CA 1.571 64.480 63.100 -0.318 0.000 0.763 96 P CB 0.573 32.261 31.700 -0.020 0.000 0.806 97 G N 1.110 109.852 108.800 -0.097 0.000 2.199 97 G HA2 -0.204 3.767 3.960 0.017 0.000 0.254 97 G HA3 -0.204 3.767 3.960 0.017 0.000 0.254 97 G C 0.313 175.124 174.900 -0.148 0.000 0.982 97 G CA 0.400 45.441 45.100 -0.098 0.000 0.632 97 G HN 0.836 nan 8.290 nan 0.000 0.529 98 T N -3.015 111.424 114.554 -0.191 0.000 2.940 98 T HA 0.677 5.037 4.350 0.017 0.000 0.288 98 T C 1.394 175.997 174.700 -0.162 0.000 1.045 98 T CA 0.844 62.823 62.100 -0.200 0.000 1.018 98 T CB 1.624 70.380 68.868 -0.187 0.000 1.151 98 T HN 0.738 nan 8.240 nan 0.000 0.529 99 T N -1.921 112.483 114.554 -0.250 0.000 3.044 99 T HA 0.155 4.515 4.350 0.017 0.000 0.255 99 T C 0.806 175.499 174.700 -0.011 0.000 1.073 99 T CA -0.052 61.881 62.100 -0.278 0.000 1.125 99 T CB -0.624 67.755 68.868 -0.814 0.000 0.908 99 T HN 0.668 nan 8.240 nan 0.000 0.480 100 N N 1.303 120.000 118.700 -0.006 0.000 2.479 100 N HA -0.059 4.691 4.740 0.017 0.000 0.257 100 N C -0.521 175.028 175.510 0.065 0.000 1.232 100 N CA -0.194 52.842 53.050 -0.023 0.000 0.920 100 N CB 0.049 38.482 38.487 -0.090 0.000 1.105 100 N HN 0.365 nan 8.380 nan 0.000 0.444 101 H N 0.111 119.207 119.070 0.043 0.000 2.770 101 H HA -0.174 4.392 4.556 0.017 0.000 0.309 101 H C -0.842 174.370 175.328 -0.193 0.000 1.206 101 H CA 0.456 56.416 56.048 -0.146 0.000 1.147 101 H CB -1.410 28.216 29.762 -0.226 0.000 1.422 101 H HN 0.608 nan 8.280 nan 0.000 0.420 102 D N 1.087 121.460 120.400 -0.045 0.000 2.558 102 D HA 0.447 5.097 4.640 0.017 0.000 0.221 102 D C 0.279 176.446 176.300 -0.221 0.000 1.143 102 D CA -0.059 53.873 54.000 -0.113 0.000 1.010 102 D CB -0.347 40.519 40.800 0.110 0.000 1.068 102 D HN 0.518 nan 8.370 nan 0.000 0.511 103 I N 0.750 121.104 120.570 -0.360 0.000 2.918 103 I HA 0.687 4.867 4.170 0.017 0.000 0.301 103 I C -1.914 174.097 176.117 -0.177 0.000 1.312 103 I CA -0.700 60.418 61.300 -0.303 0.000 1.007 103 I CB 1.869 39.518 38.000 -0.585 0.000 1.281 103 I HN 0.240 nan 8.210 nan 0.000 0.440 104 A N 5.891 128.715 122.820 0.006 0.000 2.549 104 A HA 0.755 5.085 4.320 0.017 0.000 0.297 104 A C -2.278 175.405 177.584 0.165 0.000 1.061 104 A CA -0.459 51.647 52.037 0.114 0.000 0.690 104 A CB 1.828 20.938 19.000 0.184 0.000 1.287 104 A HN 0.609 nan 8.150 nan 0.000 0.402 105 L N 2.006 123.331 121.223 0.170 0.000 2.313 105 L HA 0.784 5.134 4.340 0.017 0.000 0.283 105 L C -1.638 175.379 176.870 0.246 0.000 1.013 105 L CA -0.500 54.455 54.840 0.191 0.000 0.816 105 L CB 1.212 43.297 42.059 0.044 0.000 1.236 105 L HN 0.553 nan 8.230 nan 0.000 0.419 106 L N 5.169 126.578 121.223 0.311 0.000 2.322 106 L HA 0.579 4.929 4.340 0.017 0.000 0.281 106 L C -0.045 176.926 176.870 0.169 0.000 1.014 106 L CA -0.233 54.728 54.840 0.202 0.000 0.815 106 L CB 1.540 43.680 42.059 0.134 0.000 1.247 106 L HN 0.564 nan 8.230 nan 0.000 0.421 107 R N 3.453 123.880 120.500 -0.121 0.000 2.265 107 R HA 0.608 4.958 4.340 0.017 0.000 0.319 107 R C -1.048 175.047 176.300 -0.342 0.000 1.006 107 R CA -0.601 55.090 56.100 -0.681 0.000 0.880 107 R CB 0.716 30.506 30.300 -0.849 0.000 1.077 107 R HN 0.610 nan 8.270 nan 0.000 0.454 108 L N 3.700 124.724 121.223 -0.331 0.000 2.375 108 L HA 0.148 4.498 4.340 0.017 0.000 0.271 108 L C 1.941 178.736 176.870 -0.124 0.000 1.107 108 L CA -0.496 54.260 54.840 -0.140 0.000 0.806 108 L CB 1.177 43.180 42.059 -0.092 0.000 1.146 108 L HN 0.750 nan 8.230 nan 0.000 0.447 109 H N 1.043 120.042 119.070 -0.117 0.000 2.353 109 H HA -0.014 4.552 4.556 0.016 0.000 0.300 109 H C -0.020 175.251 175.328 -0.094 0.000 1.090 109 H CA 1.183 57.172 56.048 -0.098 0.000 1.327 109 H CB 0.713 30.440 29.762 -0.058 0.000 1.383 109 H HN 0.493 nan 8.280 nan 0.000 0.508 110 Q N 0.487 120.240 119.800 -0.079 0.000 2.389 110 Q HA 0.331 4.681 4.340 0.017 0.000 0.277 110 Q C -2.539 173.416 176.000 -0.074 0.000 1.082 110 Q CA -2.123 53.612 55.803 -0.113 0.000 0.810 110 Q CB 2.761 31.474 28.738 -0.042 0.000 1.374 110 Q HN 0.280 nan 8.270 nan 0.000 0.422 111 P HA 0.053 nan 4.420 nan 0.000 0.272 111 P C -0.001 177.292 177.300 -0.011 0.000 1.223 111 P CA -0.191 62.881 63.100 -0.047 0.000 0.784 111 P CB 0.686 32.363 31.700 -0.038 0.000 0.923 112 V N 0.406 120.326 119.914 0.010 0.000 3.036 112 V HA 0.378 4.508 4.120 0.017 0.000 0.308 112 V C 0.088 176.201 176.094 0.032 0.000 1.070 112 V CA -0.690 61.627 62.300 0.028 0.000 1.056 112 V CB 1.027 32.879 31.823 0.048 0.000 1.084 112 V HN 0.245 nan 8.190 nan 0.000 0.471 113 V N 3.687 123.622 119.914 0.035 0.000 2.383 113 V HA 0.333 4.463 4.120 0.017 0.000 0.275 113 V C 0.302 176.426 176.094 0.049 0.000 1.036 113 V CA -0.464 61.858 62.300 0.036 0.000 0.889 113 V CB 0.960 32.801 31.823 0.030 0.000 0.985 113 V HN 0.738 nan 8.190 nan 0.000 0.459 114 L N 6.002 127.256 121.223 0.053 0.000 2.410 114 L HA 0.463 4.813 4.340 0.017 0.000 0.273 114 L C 0.732 177.635 176.870 0.056 0.000 1.152 114 L CA 0.368 55.245 54.840 0.062 0.000 0.855 114 L CB 0.809 42.907 42.059 0.065 0.000 1.129 114 L HN 0.918 nan 8.230 nan 0.000 0.463 115 T N -2.621 111.970 114.554 0.061 0.000 2.696 115 T HA 0.236 4.596 4.350 0.017 0.000 0.291 115 T C 0.393 175.121 174.700 0.045 0.000 1.095 115 T CA -0.747 61.391 62.100 0.064 0.000 1.026 115 T CB 1.368 70.290 68.868 0.091 0.000 1.390 115 T HN 0.371 nan 8.240 nan 0.000 0.513 116 D N -0.266 120.161 120.400 0.045 0.000 2.309 116 D HA 0.012 4.662 4.640 0.017 0.000 0.212 116 D C 1.079 177.221 176.300 -0.262 0.000 0.968 116 D CA 1.378 55.328 54.000 -0.083 0.000 0.882 116 D CB -0.153 40.597 40.800 -0.083 0.000 0.918 116 D HN 0.655 nan 8.370 nan 0.000 0.503 117 H N -1.974 117.072 119.070 -0.039 0.000 2.755 117 H HA 0.347 4.916 4.556 0.022 0.000 0.273 117 H C -0.489 174.809 175.328 -0.049 0.000 1.055 117 H CA -0.065 55.946 56.048 -0.061 0.000 1.191 117 H CB 1.089 30.827 29.762 -0.041 0.000 1.536 117 H HN -0.185 nan 8.280 nan 0.000 0.529 118 V N 1.641 121.595 119.914 0.066 0.000 2.445 118 V HA 0.350 4.480 4.120 0.017 0.000 0.283 118 V C -0.919 175.219 176.094 0.074 0.000 1.014 118 V CA -0.688 61.653 62.300 0.068 0.000 0.852 118 V CB 1.887 33.763 31.823 0.088 0.000 1.021 118 V HN -0.091 nan 8.190 nan 0.000 0.435 119 V N 6.937 126.908 119.914 0.094 0.000 2.760 119 V HA 0.569 4.699 4.120 0.017 0.000 0.309 119 V C -2.361 173.922 176.094 0.316 0.000 1.077 119 V CA -1.747 60.655 62.300 0.171 0.000 0.910 119 V CB 3.240 35.159 31.823 0.159 0.000 1.008 119 V HN 0.625 nan 8.190 nan 0.000 0.424 120 P HA 0.279 nan 4.420 nan 0.000 0.276 120 P C -0.985 176.454 177.300 0.233 0.000 1.244 120 P CA -0.411 62.849 63.100 0.266 0.000 0.801 120 P CB 1.417 33.222 31.700 0.175 0.000 1.006 121 L N 2.589 123.846 121.223 0.056 0.000 2.325 121 L HA 0.291 4.641 4.340 0.017 0.000 0.279 121 L C -0.424 176.356 176.870 -0.149 0.000 1.054 121 L CA -0.556 54.062 54.840 -0.371 0.000 0.804 121 L CB 0.462 42.141 42.059 -0.635 0.000 1.200 121 L HN 0.430 nan 8.230 nan 0.000 0.436 122 C N 5.047 124.233 119.300 -0.189 0.000 2.648 122 C HA 0.262 4.732 4.460 0.017 0.000 0.419 122 C C 0.327 175.386 174.990 0.115 0.000 1.352 122 C CA -0.747 58.245 59.018 -0.044 0.000 1.816 122 C CB -0.476 27.153 27.740 -0.184 0.000 2.598 122 C HN 0.645 nan 8.230 nan 0.000 0.598 123 L N 8.137 129.450 121.223 0.150 0.000 2.265 123 L HA 0.491 4.842 4.340 0.017 0.000 0.288 123 L C -1.527 175.493 176.870 0.249 0.000 1.058 123 L CA -1.113 53.837 54.840 0.184 0.000 0.809 123 L CB 0.423 42.563 42.059 0.135 0.000 1.179 123 L HN 0.536 nan 8.230 nan 0.000 0.429 124 P HA 0.226 nan 4.420 nan 0.000 0.279 124 P C -0.879 176.535 177.300 0.190 0.000 1.276 124 P CA -0.641 62.637 63.100 0.297 0.000 0.801 124 P CB 0.875 32.740 31.700 0.276 0.000 1.127 125 E N -0.094 120.206 120.200 0.166 0.000 2.366 125 E HA 0.063 4.423 4.350 0.017 0.000 0.266 125 E C 1.406 178.075 176.600 0.116 0.000 1.051 125 E CA -0.305 56.163 56.400 0.114 0.000 0.884 125 E CB 0.878 30.623 29.700 0.074 0.000 1.006 125 E HN 0.351 nan 8.360 nan 0.000 0.417 126 R N 1.062 121.612 120.500 0.083 0.000 2.094 126 R HA -0.202 4.148 4.340 0.017 0.000 0.239 126 R C 2.138 178.452 176.300 0.022 0.000 1.137 126 R CA 2.626 58.760 56.100 0.056 0.000 0.943 126 R CB -0.483 29.848 30.300 0.052 0.000 0.850 126 R HN 0.736 nan 8.270 nan 0.000 0.433 127 T N -1.111 113.460 114.554 0.028 0.000 2.788 127 T HA -0.176 4.184 4.350 0.017 0.000 0.268 127 T C 0.932 175.632 174.700 0.001 0.000 1.044 127 T CA 0.545 62.647 62.100 0.004 0.000 1.139 127 T CB -0.570 68.304 68.868 0.011 0.000 0.867 127 T HN 0.216 nan 8.240 nan 0.000 0.454 128 F N 3.288 123.158 119.950 -0.132 0.000 2.553 128 F HA 0.429 4.966 4.527 0.016 0.000 0.356 128 F C -0.011 175.636 175.800 -0.254 0.000 1.142 128 F CA -0.625 57.250 58.000 -0.208 0.000 1.322 128 F CB 0.163 39.026 39.000 -0.228 0.000 1.126 128 F HN 0.149 nan 8.300 nan 0.000 0.599 135 F N 1.329 121.274 119.950 -0.009 0.000 2.422 135 F HA 0.624 5.161 4.527 0.017 0.000 0.333 135 F C -0.001 175.801 175.800 0.002 0.000 1.095 135 F CA -0.304 57.700 58.000 0.008 0.000 1.038 135 F CB 2.245 41.274 39.000 0.050 0.000 1.156 135 F HN -0.122 nan 8.300 nan 0.000 0.483 136 S N 2.068 117.854 115.700 0.144 0.000 2.588 136 S HA 0.667 5.147 4.470 0.017 0.000 0.275 136 S C -1.051 173.546 174.600 -0.004 0.000 1.130 136 S CA -0.833 57.354 58.200 -0.021 0.000 0.855 136 S CB 1.759 64.631 63.200 -0.547 0.000 1.116 136 S HN 0.374 nan 8.310 nan 0.000 0.472 137 L N 2.156 123.421 121.223 0.069 0.000 2.325 137 L HA 0.737 5.087 4.340 0.017 0.000 0.279 137 L C -0.487 176.389 176.870 0.010 0.000 1.054 137 L CA -0.885 53.994 54.840 0.064 0.000 0.804 137 L CB 1.306 43.408 42.059 0.072 0.000 1.200 137 L HN 0.510 nan 8.230 nan 0.000 0.436 138 V N -0.266 119.686 119.914 0.063 0.000 2.656 138 V HA 0.881 5.011 4.120 0.017 0.000 0.307 138 V C -0.273 175.871 176.094 0.083 0.000 1.051 138 V CA -0.413 61.964 62.300 0.128 0.000 0.893 138 V CB 1.601 33.566 31.823 0.237 0.000 0.999 138 V HN 0.841 nan 8.190 nan 0.000 0.426 139 S N 1.954 117.690 115.700 0.061 0.000 2.627 139 S HA 1.073 5.553 4.470 0.017 0.000 0.283 139 S C -0.088 174.463 174.600 -0.081 0.000 1.127 139 S CA -0.293 57.877 58.200 -0.051 0.000 0.863 139 S CB 1.764 64.889 63.200 -0.126 0.000 1.121 139 S HN 2.416 nan 8.310 nan 0.000 0.479 140 G N -0.646 108.017 108.800 -0.228 0.000 2.325 140 G HA2 0.378 4.348 3.960 0.017 0.000 0.297 140 G HA3 0.378 4.348 3.960 0.017 0.000 0.297 140 G C -1.414 173.327 174.900 -0.265 0.000 1.448 140 G CA -0.834 44.145 45.100 -0.201 0.000 0.838 140 G HN 0.645 nan 8.290 nan 0.000 0.579 141 W N 1.281 122.588 121.300 0.011 0.000 3.067 141 W HA 0.390 5.061 4.660 0.018 0.000 0.417 141 W C 1.086 177.603 176.519 -0.004 0.000 1.029 141 W CA -0.133 57.205 57.345 -0.011 0.000 1.992 141 W CB 0.874 30.319 29.460 -0.026 0.000 1.122 141 W HN 0.829 nan 8.180 nan 0.000 0.681 142 G N 1.026 109.930 108.800 0.174 0.000 2.611 142 G HA2 0.089 4.060 3.960 0.017 0.000 0.273 142 G HA3 0.089 4.060 3.960 0.017 0.000 0.273 142 G C 0.022 174.972 174.900 0.084 0.000 1.305 142 G CA -0.465 44.707 45.100 0.119 0.000 1.010 142 G HN 0.059 nan 8.290 nan 0.000 0.509 143 Q N -0.768 119.070 119.800 0.063 0.000 2.315 143 Q HA 0.075 4.425 4.340 0.017 0.000 0.289 143 Q C 1.285 177.309 176.000 0.041 0.000 1.044 143 Q CA -0.094 55.737 55.803 0.046 0.000 0.920 143 Q CB 0.930 29.690 28.738 0.036 0.000 1.214 143 Q HN 0.399 nan 8.270 nan 0.000 0.392 144 L N 2.368 123.612 121.223 0.034 0.000 2.395 144 L HA 0.080 4.430 4.340 0.017 0.000 0.218 144 L C 0.405 177.290 176.870 0.024 0.000 1.130 144 L CA 0.652 55.509 54.840 0.027 0.000 0.826 144 L CB 0.057 42.129 42.059 0.022 0.000 0.941 144 L HN 0.477 nan 8.230 nan 0.000 0.451 145 L N -1.698 119.539 121.223 0.023 0.000 2.469 145 L HA 0.174 4.524 4.340 0.017 0.000 0.256 145 L C 0.394 177.277 176.870 0.020 0.000 1.006 145 L CA -0.496 54.356 54.840 0.020 0.000 0.832 145 L CB 2.422 44.490 42.059 0.015 0.000 1.421 145 L HN -0.261 nan 8.230 nan 0.000 0.410 146 D N 0.431 120.842 120.400 0.019 0.000 2.158 146 D HA -0.152 4.498 4.640 0.017 0.000 0.197 146 D C 0.971 177.278 176.300 0.013 0.000 0.995 146 D CA 1.629 55.639 54.000 0.017 0.000 0.846 146 D CB 0.372 41.181 40.800 0.015 0.000 0.941 146 D HN 0.336 nan 8.370 nan 0.000 0.456 150 A N -0.718 122.111 122.820 0.014 0.000 2.242 150 A HA 0.877 5.207 4.320 0.017 0.000 0.304 150 A C 0.952 178.552 177.584 0.027 0.000 1.100 150 A CA 0.623 52.670 52.037 0.016 0.000 0.860 150 A CB 0.275 19.282 19.000 0.011 0.000 1.168 150 A HN 1.938 nan 8.150 nan 0.000 0.503 151 T N -1.590 112.983 114.554 0.032 0.000 2.874 151 T HA 0.644 5.004 4.350 0.017 0.000 0.281 151 T C 0.192 174.930 174.700 0.063 0.000 0.994 151 T CA -0.033 62.100 62.100 0.055 0.000 1.015 151 T CB 1.109 70.012 68.868 0.059 0.000 1.028 151 T HN 1.404 nan 8.240 nan 0.000 0.523 152 A N 1.159 124.041 122.820 0.104 0.000 2.316 152 A HA 0.612 4.942 4.320 0.017 0.000 0.284 152 A C 1.110 178.791 177.584 0.161 0.000 1.115 152 A CA -0.893 51.210 52.037 0.109 0.000 0.812 152 A CB 0.049 19.105 19.000 0.093 0.000 1.064 152 A HN 0.953 nan 8.150 nan 0.000 0.489 153 L N 0.249 121.530 121.223 0.096 0.000 2.354 153 L HA 0.135 4.486 4.340 0.017 0.000 0.212 153 L C 0.734 177.668 176.870 0.107 0.000 1.091 153 L CA 0.782 55.659 54.840 0.062 0.000 0.828 153 L CB 0.007 42.064 42.059 -0.003 0.000 0.973 153 L HN 0.721 nan 8.230 nan 0.000 0.461 154 E N 0.638 120.880 120.200 0.070 0.000 2.195 154 E HA 0.273 4.633 4.350 0.017 0.000 0.271 154 E C -1.082 175.449 176.600 -0.114 0.000 0.923 154 E CA -1.043 55.303 56.400 -0.090 0.000 0.790 154 E CB 2.712 32.299 29.700 -0.188 0.000 1.155 154 E HN -0.151 nan 8.360 nan 0.000 0.402 155 L N 3.599 124.622 121.223 -0.334 0.000 2.559 155 L HA 0.037 4.387 4.340 0.017 0.000 0.274 155 L C -0.772 175.869 176.870 -0.382 0.000 1.205 155 L CA 0.851 55.216 54.840 -0.791 0.000 0.907 155 L CB 0.035 41.657 42.059 -0.730 0.000 1.153 155 L HN 0.489 nan 8.230 nan 0.000 0.490 156 M N 5.761 125.147 119.600 -0.356 0.000 2.423 156 M HA 0.494 4.984 4.480 0.017 0.000 0.335 156 M C -0.545 175.662 176.300 -0.157 0.000 1.177 156 M CA -0.544 54.652 55.300 -0.173 0.000 1.038 156 M CB 1.454 33.995 32.600 -0.099 0.000 1.641 156 M HN 0.457 nan 8.290 nan 0.000 0.455 157 V N 3.636 123.497 119.914 -0.088 0.000 2.876 157 V HA 0.808 4.938 4.120 0.017 0.000 0.312 157 V C -1.975 174.119 176.094 0.001 0.000 1.085 157 V CA -0.782 61.484 62.300 -0.056 0.000 0.945 157 V CB 2.827 34.601 31.823 -0.082 0.000 1.017 157 V HN 0.794 nan 8.190 nan 0.000 0.428 158 L N 4.755 126.004 121.223 0.043 0.000 2.445 158 L HA 0.576 4.926 4.340 0.017 0.000 0.262 158 L C -0.712 176.236 176.870 0.130 0.000 0.974 158 L CA -0.123 54.773 54.840 0.094 0.000 0.822 158 L CB 2.250 44.389 42.059 0.133 0.000 1.339 158 L HN 0.769 nan 8.230 nan 0.000 0.409 159 N N 2.973 121.769 118.700 0.160 0.000 2.422 159 N HA 0.641 5.391 4.740 0.017 0.000 0.266 159 N C -1.259 174.478 175.510 0.378 0.000 1.007 159 N CA -0.417 52.760 53.050 0.211 0.000 0.941 159 N CB 1.237 39.781 38.487 0.095 0.000 1.115 159 N HN 0.528 nan 8.380 nan 0.000 0.492 160 V N 1.855 121.983 119.914 0.358 0.000 2.789 160 V HA 0.698 4.828 4.120 0.017 0.000 0.311 160 V C -2.695 173.458 176.094 0.098 0.000 1.073 160 V CA -2.261 60.191 62.300 0.254 0.000 0.921 160 V CB 1.901 33.803 31.823 0.132 0.000 1.009 160 V HN 0.518 nan 8.190 nan 0.000 0.426 161 P HA 0.414 nan 4.420 nan 0.000 0.288 161 P C -0.919 176.176 177.300 -0.342 0.000 1.267 161 P CA -0.470 62.239 63.100 -0.653 0.000 0.815 161 P CB 1.687 32.872 31.700 -0.858 0.000 0.989 162 R N 2.522 122.844 120.500 -0.297 0.000 2.500 162 R HA 0.583 4.933 4.340 0.017 0.000 0.277 162 R C -0.869 175.272 176.300 -0.264 0.000 1.026 162 R CA -0.573 55.403 56.100 -0.206 0.000 1.058 162 R CB 0.361 30.516 30.300 -0.241 0.000 1.078 162 R HN 0.367 nan 8.270 nan 0.000 0.509 163 L N 2.917 123.994 121.223 -0.243 0.000 2.354 163 L HA 0.471 4.821 4.340 0.017 0.000 0.264 163 L C -0.156 176.591 176.870 -0.204 0.000 1.008 163 L CA -0.551 54.124 54.840 -0.274 0.000 0.819 163 L CB 2.044 43.847 42.059 -0.427 0.000 1.339 163 L HN 0.634 nan 8.230 nan 0.000 0.420 164 M N 0.500 119.991 119.600 -0.182 0.000 2.250 164 M HA 0.162 4.652 4.480 0.017 0.000 0.344 164 M C 1.155 177.386 176.300 -0.116 0.000 1.150 164 M CA -0.194 55.023 55.300 -0.138 0.000 1.147 164 M CB 1.405 33.931 32.600 -0.124 0.000 1.498 164 M HN 0.743 nan 8.290 nan 0.000 0.461 165 T N 0.475 114.984 114.554 -0.075 0.000 2.737 165 T HA -0.232 4.128 4.350 0.017 0.000 0.269 165 T C 1.565 176.236 174.700 -0.048 0.000 1.040 165 T CA 1.619 63.689 62.100 -0.050 0.000 1.142 165 T CB -0.165 68.692 68.868 -0.019 0.000 0.861 165 T HN 0.672 nan 8.240 nan 0.000 0.456 166 Q N 0.485 120.255 119.800 -0.050 0.000 2.030 166 Q HA -0.194 4.156 4.340 0.017 0.000 0.204 166 Q C 1.895 177.869 176.000 -0.042 0.000 0.986 166 Q CA 1.782 57.563 55.803 -0.038 0.000 0.843 166 Q CB -0.078 28.636 28.738 -0.040 0.000 0.904 166 Q HN 0.450 nan 8.270 nan 0.000 0.420 167 D N -0.257 120.100 120.400 -0.071 0.000 2.144 167 D HA -0.156 4.494 4.640 0.017 0.000 0.200 167 D C 1.972 178.211 176.300 -0.101 0.000 0.978 167 D CA 0.969 54.920 54.000 -0.081 0.000 0.833 167 D CB -0.568 40.162 40.800 -0.117 0.000 0.961 167 D HN 0.344 nan 8.370 nan 0.000 0.470 168 c N 0.952 119.456 118.600 -0.159 0.000 2.413 168 c HA -0.046 4.534 4.570 0.017 0.000 0.276 168 c C 1.273 175.373 174.090 0.016 0.000 1.248 168 c CA -0.112 56.102 56.329 -0.191 0.000 1.742 168 c CB -1.045 41.348 42.510 -0.195 0.000 2.017 168 c HN 0.145 nan 8.230 nan 0.000 0.481 169 L N 2.370 123.605 121.223 0.020 0.000 2.456 169 L HA 0.250 4.600 4.340 0.017 0.000 0.272 169 L C -0.979 175.929 176.870 0.063 0.000 1.189 169 L CA -1.146 53.729 54.840 0.059 0.000 0.846 169 L CB -0.641 41.442 42.059 0.041 0.000 1.111 169 L HN 0.347 nan 8.230 nan 0.000 0.475 176 I N 1.875 122.554 120.570 0.182 0.000 2.322 176 I HA 0.153 4.333 4.170 0.017 0.000 0.292 176 I C 1.524 177.713 176.117 0.119 0.000 1.060 176 I CA -0.054 61.362 61.300 0.194 0.000 1.309 176 I CB -0.189 37.889 38.000 0.130 0.000 1.415 176 I HN 0.590 nan 8.210 nan 0.000 0.492 177 T N 3.044 117.674 114.554 0.127 0.000 2.849 177 T HA 0.226 4.586 4.350 0.017 0.000 0.276 177 T C 1.222 175.916 174.700 -0.010 0.000 0.971 177 T CA -0.636 61.502 62.100 0.064 0.000 0.949 177 T CB 1.254 70.191 68.868 0.115 0.000 1.093 177 T HN 0.633 nan 8.240 nan 0.000 0.545 178 E N -0.128 119.971 120.200 -0.168 0.000 2.472 178 E HA -0.145 4.215 4.350 0.017 0.000 0.200 178 E C 0.367 176.748 176.600 -0.364 0.000 1.046 178 E CA 0.965 57.188 56.400 -0.295 0.000 0.871 178 E CB -0.460 28.986 29.700 -0.422 0.000 0.806 178 E HN 0.821 nan 8.360 nan 0.000 0.533 179 Y N 0.541 120.856 120.300 0.025 0.000 2.468 179 Y HA 0.376 4.936 4.550 0.017 0.000 0.268 179 Y C 0.920 176.893 175.900 0.122 0.000 1.177 179 Y CA 0.094 58.226 58.100 0.054 0.000 1.265 179 Y CB 0.176 38.620 38.460 -0.026 0.000 1.103 179 Y HN -0.057 nan 8.280 nan 0.000 0.522 180 M N -0.493 119.217 119.600 0.184 0.000 2.667 180 M HA 0.539 5.029 4.480 0.017 0.000 0.286 180 M C -1.442 174.953 176.300 0.158 0.000 1.270 180 M CA -1.033 54.346 55.300 0.131 0.000 0.826 180 M CB 3.099 35.782 32.600 0.137 0.000 1.743 180 M HN -0.039 nan 8.290 nan 0.000 0.460 181 F N -1.375 118.578 119.950 0.005 0.000 2.654 181 F HA 0.805 5.342 4.527 0.017 0.000 0.308 181 F C -1.705 174.067 175.800 -0.047 0.000 1.108 181 F CA -1.406 56.561 58.000 -0.056 0.000 0.957 181 F CB 0.672 39.610 39.000 -0.103 0.000 1.309 181 F HN 0.556 nan 8.300 nan 0.000 0.446 182 c N 2.213 120.895 118.600 0.136 0.000 2.370 182 c HA 0.955 5.535 4.570 0.017 0.000 0.354 182 c C 0.106 174.263 174.090 0.112 0.000 1.218 182 c CA -0.095 56.252 56.329 0.030 0.000 2.154 182 c CB 0.514 42.935 42.510 -0.148 0.000 2.391 182 c HN 1.115 nan 8.230 nan 0.000 0.540 183 A N 2.087 124.997 122.820 0.151 0.000 2.547 183 A HA 0.642 4.972 4.320 0.017 0.000 0.279 183 A C -1.402 176.298 177.584 0.194 0.000 1.088 183 A CA -0.410 51.678 52.037 0.085 0.000 0.796 183 A CB 0.231 19.239 19.000 0.014 0.000 1.308 183 A HN 0.762 nan 8.150 nan 0.000 0.415 184 Y N 1.222 121.692 120.300 0.283 0.000 2.320 184 Y HA 0.420 4.980 4.550 0.016 0.000 0.324 184 Y C 1.534 177.309 175.900 -0.208 0.000 1.190 184 Y CA 0.200 58.382 58.100 0.137 0.000 1.215 184 Y CB 1.786 40.309 38.460 0.105 0.000 1.221 184 Y HN 0.700 nan 8.280 nan 0.000 0.486 185 S N -1.394 114.131 115.700 -0.291 0.000 2.572 185 S HA -0.010 4.470 4.470 0.017 0.000 0.228 185 S C 0.259 174.743 174.600 -0.194 0.000 0.963 185 S CA -0.080 57.806 58.200 -0.524 0.000 0.939 185 S CB -0.406 62.297 63.200 -0.828 0.000 0.804 185 S HN 0.754 nan 8.310 nan 0.000 0.480 186 D N 0.964 121.336 120.400 -0.047 0.000 2.342 186 D HA 0.260 4.910 4.640 0.017 0.000 0.221 186 D C 1.039 177.327 176.300 -0.020 0.000 1.101 186 D CA 0.100 54.085 54.000 -0.025 0.000 0.837 186 D CB -0.590 40.215 40.800 0.008 0.000 0.938 186 D HN 0.456 nan 8.370 nan 0.000 0.508 187 G N 1.247 110.038 108.800 -0.015 0.000 2.368 187 G HA2 -0.297 3.673 3.960 0.017 0.000 0.290 187 G HA3 -0.297 3.673 3.960 0.017 0.000 0.290 187 G C -0.238 174.662 174.900 0.000 0.000 1.098 187 G CA -0.276 44.823 45.100 -0.001 0.000 1.073 187 G HN 0.404 nan 8.290 nan 0.000 0.511 188 K N 0.430 120.853 120.400 0.038 0.000 2.436 188 K HA 0.464 4.794 4.320 0.017 0.000 0.275 188 K C 0.147 176.894 176.600 0.245 0.000 0.999 188 K CA 0.251 56.612 56.287 0.123 0.000 0.980 188 K CB 0.666 33.226 32.500 0.100 0.000 0.919 188 K HN 0.404 nan 8.250 nan 0.000 0.484 189 D N -0.329 120.191 120.400 0.199 0.000 2.798 189 D HA 0.075 4.726 4.640 0.017 0.000 0.265 189 D C -1.094 175.303 176.300 0.162 0.000 1.223 189 D CA -0.363 53.757 54.000 0.199 0.000 0.743 189 D CB 1.000 41.882 40.800 0.137 0.000 1.276 189 D HN 0.434 nan 8.370 nan 0.000 0.421 190 S N -0.282 115.519 115.700 0.168 0.000 2.686 190 S HA 0.786 5.266 4.470 0.017 0.000 0.270 190 S C 0.165 174.805 174.600 0.066 0.000 1.194 190 S CA -0.445 57.832 58.200 0.128 0.000 0.990 190 S CB 1.509 64.802 63.200 0.154 0.000 1.029 190 S HN 0.745 nan 8.310 nan 0.000 0.560 191 c N -0.653 117.978 118.600 0.053 0.000 3.316 191 c HA 0.531 5.111 4.570 0.017 0.000 0.360 191 c C -1.076 173.040 174.090 0.043 0.000 1.560 191 c CA -0.834 55.518 56.329 0.039 0.000 1.229 191 c CB 0.757 43.294 42.510 0.044 0.000 1.823 191 c HN 1.034 nan 8.230 nan 0.000 0.440 192 K N 0.735 121.159 120.400 0.039 0.000 2.484 192 K HA 0.377 4.707 4.320 0.017 0.000 0.280 192 K C 1.010 177.646 176.600 0.061 0.000 1.013 192 K CA 1.647 57.963 56.287 0.047 0.000 1.029 192 K CB 0.191 32.710 32.500 0.031 0.000 0.902 192 K HN 1.286 nan 8.250 nan 0.000 0.481 193 G N 2.855 111.699 108.800 0.074 0.000 2.194 193 G HA2 -0.207 3.763 3.960 0.017 0.000 0.236 193 G HA3 -0.207 3.763 3.960 0.017 0.000 0.236 193 G C 0.394 175.355 174.900 0.102 0.000 0.987 193 G CA 0.164 45.312 45.100 0.078 0.000 0.635 193 G HN 0.713 nan 8.290 nan 0.000 0.520 194 D N 0.760 121.217 120.400 0.095 0.000 2.367 194 D HA 0.205 4.856 4.640 0.017 0.000 0.207 194 D C 1.375 177.731 176.300 0.094 0.000 1.034 194 D CA 0.617 54.678 54.000 0.100 0.000 0.861 194 D CB 0.186 41.038 40.800 0.087 0.000 0.943 194 D HN 0.348 nan 8.370 nan 0.000 0.515 195 S N -0.400 115.351 115.700 0.085 0.000 2.561 195 S HA 0.251 4.731 4.470 0.017 0.000 0.294 195 S C 1.599 176.201 174.600 0.004 0.000 1.294 195 S CA 0.954 59.188 58.200 0.057 0.000 1.055 195 S CB 0.810 64.052 63.200 0.071 0.000 0.819 195 S HN 0.483 nan 8.310 nan 0.000 0.503 196 G N 1.883 110.687 108.800 0.007 0.000 2.267 196 G HA2 -0.213 3.758 3.960 0.017 0.000 0.257 196 G HA3 -0.213 3.758 3.960 0.017 0.000 0.257 196 G C 0.453 175.422 174.900 0.116 0.000 0.998 196 G CA 0.065 45.188 45.100 0.038 0.000 0.620 196 G HN 1.175 nan 8.290 nan 0.000 0.529 197 G N 1.230 110.110 108.800 0.133 0.000 2.594 197 G HA2 0.533 4.503 3.960 0.017 0.000 0.243 197 G HA3 0.533 4.503 3.960 0.017 0.000 0.243 197 G C -1.650 173.375 174.900 0.207 0.000 1.229 197 G CA -0.039 45.162 45.100 0.168 0.000 0.843 197 G HN 0.387 nan 8.290 nan 0.000 0.578 198 P HA 0.098 nan 4.420 nan 0.000 0.278 198 P C -0.857 176.610 177.300 0.278 0.000 1.238 198 P CA -0.144 63.103 63.100 0.245 0.000 0.794 198 P CB 1.137 32.981 31.700 0.241 0.000 0.955 199 H N 2.338 121.522 119.070 0.190 0.000 2.718 199 H HA 0.534 5.100 4.556 0.017 0.000 0.295 199 H C -1.383 174.050 175.328 0.176 0.000 1.051 199 H CA -0.621 55.517 56.048 0.151 0.000 1.260 199 H CB 0.540 30.356 29.762 0.091 0.000 1.403 199 H HN 0.417 nan 8.280 nan 0.000 0.488 200 A N 4.402 127.272 122.820 0.082 0.000 2.292 200 A HA 0.500 4.830 4.320 0.017 0.000 0.319 200 A C -0.220 177.558 177.584 0.324 0.000 1.206 200 A CA -0.609 51.551 52.037 0.204 0.000 0.835 200 A CB 0.705 19.815 19.000 0.184 0.000 1.164 200 A HN 0.667 nan 8.150 nan 0.000 0.505 201 T N 2.227 116.981 114.554 0.333 0.000 2.779 201 T HA 0.367 4.727 4.350 0.017 0.000 0.280 201 T C -0.603 174.192 174.700 0.159 0.000 0.987 201 T CA -0.089 62.146 62.100 0.225 0.000 0.966 201 T CB 0.488 69.429 68.868 0.122 0.000 0.933 201 T HN 0.653 nan 8.240 nan 0.000 0.442 202 H N 2.355 121.181 119.070 -0.406 0.000 2.620 202 H HA 0.435 5.002 4.556 0.018 0.000 0.313 202 H C -1.503 173.699 175.328 -0.211 0.000 1.075 202 H CA -0.758 54.769 56.048 -0.869 0.000 1.397 202 H CB 0.144 29.071 29.762 -1.393 0.000 1.446 202 H HN 0.623 nan 8.280 nan 0.000 0.493 203 Y N 4.384 124.573 120.300 -0.185 0.000 2.332 203 Y HA 0.237 4.797 4.550 0.017 0.000 0.325 203 Y C -0.040 175.788 175.900 -0.119 0.000 1.054 203 Y CA -0.989 57.039 58.100 -0.121 0.000 1.119 203 Y CB 0.676 39.173 38.460 0.063 0.000 1.168 203 Y HN 0.864 nan 8.280 nan 0.000 0.439 204 R N 4.428 124.438 120.500 -0.816 0.000 3.225 204 R HA -0.241 4.109 4.340 0.017 0.000 0.245 204 R C 1.033 177.156 176.300 -0.296 0.000 0.928 204 R CA 1.306 57.061 56.100 -0.575 0.000 0.632 204 R CB -1.577 28.368 30.300 -0.592 0.000 1.038 204 R HN 1.413 nan 8.270 nan 0.000 0.461 205 G N -1.726 106.853 108.800 -0.368 0.000 2.225 205 G HA2 -0.316 3.654 3.960 0.017 0.000 0.254 205 G HA3 -0.316 3.654 3.960 0.017 0.000 0.254 205 G C 0.192 175.171 174.900 0.130 0.000 0.988 205 G CA 0.467 45.537 45.100 -0.050 0.000 0.625 205 G HN 0.454 nan 8.290 nan 0.000 0.527 206 T N -0.248 114.349 114.554 0.071 0.000 2.893 206 T HA 0.565 4.925 4.350 0.017 0.000 0.291 206 T C -0.958 173.695 174.700 -0.079 0.000 1.028 206 T CA -0.435 61.683 62.100 0.031 0.000 0.995 206 T CB 1.598 70.421 68.868 -0.074 0.000 1.051 206 T HN 0.307 nan 8.240 nan 0.000 0.470 207 W N 1.851 123.035 121.300 -0.194 0.000 2.469 207 W HA 0.648 5.320 4.660 0.020 0.000 0.320 207 W C -0.862 175.320 176.519 -0.563 0.000 1.086 207 W CA -0.479 56.724 57.345 -0.235 0.000 1.211 207 W CB 0.731 29.983 29.460 -0.346 0.000 1.298 207 W HN 0.572 nan 8.180 nan 0.000 0.525 208 Y N 2.251 122.644 120.300 0.154 0.000 2.545 208 Y HA 0.475 5.035 4.550 0.018 0.000 0.348 208 Y C -0.429 175.508 175.900 0.061 0.000 1.002 208 Y CA -1.561 56.591 58.100 0.085 0.000 1.039 208 Y CB 1.201 39.754 38.460 0.155 0.000 1.271 208 Y HN 0.130 nan 8.280 nan 0.000 0.467 209 L N 2.199 123.547 121.223 0.208 0.000 2.313 209 L HA 0.378 4.728 4.340 0.017 0.000 0.282 209 L C 0.709 177.721 176.870 0.236 0.000 1.092 209 L CA 0.588 55.535 54.840 0.178 0.000 0.831 209 L CB 0.425 42.566 42.059 0.135 0.000 1.159 209 L HN 0.906 nan 8.230 nan 0.000 0.442 210 T N 0.593 115.323 114.554 0.294 0.000 2.958 210 T HA 0.569 4.929 4.350 0.017 0.000 0.256 210 T C 0.566 175.503 174.700 0.395 0.000 0.983 210 T CA 0.221 62.492 62.100 0.284 0.000 0.924 210 T CB 0.316 69.312 68.868 0.215 0.000 1.136 210 T HN 0.731 nan 8.240 nan 0.000 0.506 211 G N 0.452 109.505 108.800 0.421 0.000 2.684 211 G HA2 0.684 4.654 3.960 0.017 0.000 0.290 211 G HA3 0.684 4.654 3.960 0.017 0.000 0.290 211 G C -2.082 172.993 174.900 0.291 0.000 1.425 211 G CA -0.973 44.316 45.100 0.314 0.000 0.822 211 G HN 0.321 nan 8.290 nan 0.000 0.482 212 I N 0.346 121.049 120.570 0.222 0.000 2.533 212 I HA 0.291 4.471 4.170 0.017 0.000 0.290 212 I C 0.003 176.221 176.117 0.169 0.000 1.056 212 I CA -1.098 60.322 61.300 0.200 0.000 1.057 212 I CB 2.465 40.528 38.000 0.105 0.000 1.240 212 I HN 0.209 nan 8.210 nan 0.000 0.423 213 V N 4.645 124.663 119.914 0.174 0.000 2.557 213 V HA -0.016 4.114 4.120 0.017 0.000 0.301 213 V C 0.824 176.875 176.094 -0.072 0.000 1.026 213 V CA 0.870 63.138 62.300 -0.054 0.000 1.137 213 V CB 0.846 32.699 31.823 0.051 0.000 0.917 213 V HN 0.991 nan 8.190 nan 0.000 0.484 214 S N 4.987 120.564 115.700 -0.205 0.000 3.334 214 S HA 0.335 4.816 4.470 0.017 0.000 0.224 214 S C -0.008 174.691 174.600 0.166 0.000 0.959 214 S CA 0.073 58.316 58.200 0.071 0.000 0.815 214 S CB 0.541 63.795 63.200 0.089 0.000 0.861 214 S HN 0.881 nan 8.310 nan 0.000 0.596 215 W N 0.112 121.291 121.300 -0.202 0.000 2.874 215 W HA 0.658 5.328 4.660 0.016 0.000 0.403 215 W C -0.380 176.036 176.519 -0.173 0.000 1.144 215 W CA -0.442 56.792 57.345 -0.185 0.000 1.175 215 W CB 0.317 29.676 29.460 -0.167 0.000 1.483 215 W HN 0.593 nan 8.180 nan 0.000 0.591 216 G N -0.139 108.759 108.800 0.165 0.000 2.430 216 G HA2 0.430 4.400 3.960 0.017 0.000 0.300 216 G HA3 0.430 4.400 3.960 0.017 0.000 0.300 216 G C -1.847 173.151 174.900 0.165 0.000 1.330 216 G CA -0.851 44.209 45.100 -0.066 0.000 0.813 216 G HN 0.499 nan 8.290 nan 0.000 0.487 220 c N 2.190 120.799 118.600 0.014 0.000 2.554 220 c HA 0.661 5.241 4.570 0.017 0.000 0.434 220 c C 0.833 174.944 174.090 0.036 0.000 1.316 220 c CA 0.104 56.449 56.329 0.026 0.000 1.671 220 c CB -2.627 39.900 42.510 0.029 0.000 2.172 220 c HN 1.053 nan 8.230 nan 0.000 0.601 221 T N -4.029 110.556 114.554 0.052 0.000 3.168 221 T HA 0.287 4.647 4.350 0.017 0.000 0.373 221 T C -0.828 173.906 174.700 0.056 0.000 1.681 221 T CA -0.652 61.492 62.100 0.072 0.000 1.135 221 T CB 0.146 69.083 68.868 0.115 0.000 1.477 221 T HN -0.152 nan 8.240 nan 0.000 0.480 222 V N 2.504 122.430 119.914 0.019 0.000 2.599 222 V HA 0.448 4.578 4.120 0.017 0.000 0.300 222 V C 1.872 177.880 176.094 -0.144 0.000 1.034 222 V CA 1.664 63.933 62.300 -0.053 0.000 1.115 222 V CB 0.192 31.993 31.823 -0.035 0.000 0.934 222 V HN 2.000 nan 8.190 nan 0.000 0.485 223 G N 3.446 112.077 108.800 -0.282 0.000 2.157 223 G HA2 -0.173 3.797 3.960 0.017 0.000 0.248 223 G HA3 -0.173 3.797 3.960 0.017 0.000 0.248 223 G C -0.009 174.396 174.900 -0.826 0.000 0.979 223 G CA 0.067 44.873 45.100 -0.489 0.000 0.650 223 G HN 0.813 nan 8.290 nan 0.000 0.529 224 H N -1.428 117.469 119.070 -0.289 0.000 2.961 224 H HA 0.674 5.240 4.556 0.017 0.000 0.371 224 H C -0.840 174.238 175.328 -0.418 0.000 1.190 224 H CA -0.731 55.170 56.048 -0.245 0.000 1.138 224 H CB 1.491 31.206 29.762 -0.077 0.000 1.816 224 H HN 0.068 nan 8.280 nan 0.000 0.551 225 F N -0.489 119.521 119.950 0.099 0.000 2.575 225 F HA 0.505 5.042 4.527 0.016 0.000 0.330 225 F C 1.224 176.991 175.800 -0.054 0.000 1.056 225 F CA -0.771 57.249 58.000 0.034 0.000 0.964 225 F CB 1.323 40.326 39.000 0.005 0.000 1.258 225 F HN 0.565 nan 8.300 nan 0.000 0.484 226 G N 0.351 109.254 108.800 0.171 0.000 2.503 226 G HA2 0.500 4.470 3.960 0.017 0.000 0.257 226 G HA3 0.500 4.470 3.960 0.017 0.000 0.257 226 G C -1.297 173.445 174.900 -0.263 0.000 1.214 226 G CA -0.408 44.642 45.100 -0.084 0.000 0.839 226 G HN 0.447 nan 8.290 nan 0.000 0.559 227 V N 1.463 120.927 119.914 -0.750 0.000 2.555 227 V HA 0.469 4.600 4.120 0.017 0.000 0.302 227 V C -1.025 174.485 176.094 -0.973 0.000 1.038 227 V CA -0.706 61.086 62.300 -0.848 0.000 0.887 227 V CB 1.100 32.031 31.823 -1.486 0.000 0.991 227 V HN 0.629 nan 8.190 nan 0.000 0.434 228 Y N 0.644 120.534 120.300 -0.682 0.000 2.485 228 Y HA 0.512 5.072 4.550 0.016 0.000 0.345 228 Y C 0.813 176.373 175.900 -0.567 0.000 0.998 228 Y CA -0.886 56.800 58.100 -0.691 0.000 1.059 228 Y CB 1.816 39.577 38.460 -1.165 0.000 1.234 228 Y HN 0.538 nan 8.280 nan 0.000 0.461 229 T N 2.932 117.406 114.554 -0.132 0.000 2.870 229 T HA 0.133 4.493 4.350 0.017 0.000 0.300 229 T C 0.250 175.025 174.700 0.125 0.000 0.989 229 T CA -0.479 61.640 62.100 0.032 0.000 1.139 229 T CB 0.078 68.969 68.868 0.038 0.000 0.920 229 T HN 0.404 nan 8.240 nan 0.000 0.537 230 R N 3.883 124.559 120.500 0.293 0.000 2.325 230 R HA 0.189 4.539 4.340 0.017 0.000 0.323 230 R C 1.005 177.564 176.300 0.431 0.000 1.177 230 R CA -0.253 56.114 56.100 0.445 0.000 1.018 230 R CB -0.261 30.263 30.300 0.375 0.000 1.070 230 R HN 0.528 nan 8.270 nan 0.000 0.495 231 V N 2.672 122.820 119.914 0.391 0.000 2.392 231 V HA -0.323 3.807 4.120 0.017 0.000 0.249 231 V C 2.322 178.622 176.094 0.344 0.000 1.059 231 V CA 2.293 64.824 62.300 0.386 0.000 1.051 231 V CB -0.477 31.518 31.823 0.287 0.000 0.658 231 V HN 0.907 nan 8.190 nan 0.000 0.455 232 S N -0.158 115.674 115.700 0.221 0.000 2.407 232 S HA -0.328 4.152 4.470 0.017 0.000 0.235 232 S C 1.806 176.479 174.600 0.122 0.000 1.036 232 S CA 1.523 59.804 58.200 0.135 0.000 1.013 232 S CB -0.504 62.722 63.200 0.043 0.000 0.820 232 S HN 0.617 nan 8.310 nan 0.000 0.476 233 Q N -0.051 119.802 119.800 0.090 0.000 2.369 233 Q HA 0.056 4.406 4.340 0.017 0.000 0.206 233 Q C 0.680 176.608 176.000 -0.120 0.000 0.963 233 Q CA 1.027 56.800 55.803 -0.049 0.000 0.894 233 Q CB -0.379 28.274 28.738 -0.141 0.000 0.965 233 Q HN 0.889 nan 8.270 nan 0.000 0.475 234 Y N -1.273 119.195 120.300 0.281 0.000 2.481 234 Y HA 0.232 4.792 4.550 0.017 0.000 0.247 234 Y C 1.734 177.841 175.900 0.344 0.000 1.151 234 Y CA -0.451 57.842 58.100 0.323 0.000 1.238 234 Y CB 0.115 38.675 38.460 0.167 0.000 1.179 234 Y HN -0.042 nan 8.280 nan 0.000 0.524 235 I N 0.311 121.087 120.570 0.344 0.000 2.163 235 I HA -0.311 3.869 4.170 0.017 0.000 0.243 235 I C 2.018 178.272 176.117 0.228 0.000 1.085 235 I CA 1.723 63.176 61.300 0.255 0.000 1.347 235 I CB -0.120 37.988 38.000 0.179 0.000 1.044 235 I HN 0.297 nan 8.210 nan 0.000 0.408 236 E N -0.371 119.964 120.200 0.226 0.000 2.106 236 E HA -0.270 4.090 4.350 0.017 0.000 0.192 236 E C 1.915 178.655 176.600 0.233 0.000 0.984 236 E CA 1.449 57.956 56.400 0.178 0.000 0.806 236 E CB -0.224 29.559 29.700 0.138 0.000 0.750 236 E HN 0.561 nan 8.360 nan 0.000 0.458 237 W N 1.637 123.033 121.300 0.161 0.000 2.355 237 W HA -0.153 4.517 4.660 0.016 0.000 0.309 237 W C 1.805 178.381 176.519 0.094 0.000 1.206 237 W CA 1.293 58.753 57.345 0.191 0.000 1.284 237 W CB -0.269 29.457 29.460 0.444 0.000 1.145 237 W HN -0.055 nan 8.180 nan 0.000 0.502 238 L N 0.199 121.604 121.223 0.304 0.000 2.017 238 L HA -0.283 4.067 4.340 0.017 0.000 0.208 238 L C 2.661 179.410 176.870 -0.202 0.000 1.073 238 L CA 1.747 56.580 54.840 -0.012 0.000 0.745 238 L CB -1.120 41.019 42.059 0.135 0.000 0.894 238 L HN 0.080 nan 8.230 nan 0.000 0.432 239 Q N -0.204 119.548 119.800 -0.080 0.000 2.119 239 Q HA -0.242 4.108 4.340 0.017 0.000 0.201 239 Q C 2.229 178.134 176.000 -0.158 0.000 0.972 239 Q CA 1.353 57.086 55.803 -0.117 0.000 0.847 239 Q CB -0.101 28.619 28.738 -0.030 0.000 0.903 239 Q HN 0.385 nan 8.270 nan 0.000 0.433 240 K N 1.175 121.490 120.400 -0.141 0.000 2.026 240 K HA -0.159 4.171 4.320 0.017 0.000 0.208 240 K C 1.935 178.391 176.600 -0.240 0.000 1.048 240 K CA 1.068 57.265 56.287 -0.149 0.000 0.929 240 K CB -0.077 32.354 32.500 -0.116 0.000 0.713 240 K HN 0.178 nan 8.250 nan 0.000 0.439 241 L N 0.527 121.512 121.223 -0.398 0.000 2.141 241 L HA -0.099 4.251 4.340 0.017 0.000 0.209 241 L C 2.534 179.105 176.870 -0.499 0.000 1.094 241 L CA 0.840 55.396 54.840 -0.473 0.000 0.763 241 L CB -0.222 41.410 42.059 -0.712 0.000 0.908 241 L HN 0.274 nan 8.230 nan 0.000 0.437 242 M N -0.824 118.406 119.600 -0.617 0.000 2.476 242 M HA -0.090 4.400 4.480 0.017 0.000 0.262 242 M C 1.321 177.519 176.300 -0.169 0.000 1.079 242 M CA 1.320 56.179 55.300 -0.734 0.000 1.104 242 M CB -0.054 32.053 32.600 -0.822 0.000 1.409 242 M HN 0.163 nan 8.290 nan 0.000 0.467 243 R N -0.836 119.586 120.500 -0.129 0.000 2.546 243 R HA 0.276 4.626 4.340 0.017 0.000 0.320 243 R C -0.112 176.177 176.300 -0.018 0.000 1.021 243 R CA -0.169 55.915 56.100 -0.028 0.000 1.088 243 R CB 0.626 30.904 30.300 -0.037 0.000 1.278 243 R HN 0.028 nan 8.270 nan 0.000 0.557 244 S N 1.052 116.735 115.700 -0.029 0.000 2.617 244 S HA 0.104 4.584 4.470 0.017 0.000 0.283 244 S C -0.168 174.448 174.600 0.027 0.000 1.189 244 S CA -0.608 57.579 58.200 -0.021 0.000 1.036 244 S CB 1.632 64.790 63.200 -0.071 0.000 1.014 244 S HN 0.100 nan 8.310 nan 0.000 0.522 245 E N 3.159 123.365 120.200 0.011 0.000 2.463 245 E HA 0.096 4.456 4.350 0.017 0.000 0.248 245 E C -2.406 174.208 176.600 0.023 0.000 1.106 245 E CA -1.436 54.974 56.400 0.017 0.000 0.946 245 E CB -0.066 29.636 29.700 0.004 0.000 0.971 245 E HN 0.108 nan 8.360 nan 0.000 0.478 246 P HA 0.017 nan 4.420 nan 0.000 0.260 246 P C -0.430 176.874 177.300 0.008 0.000 1.207 246 P CA 0.057 63.177 63.100 0.033 0.000 0.780 246 P CB 0.613 32.323 31.700 0.017 0.000 0.789 247 R N 5.469 125.969 120.500 0.001 0.000 2.465 247 R HA 0.394 4.744 4.340 0.017 0.000 0.198 247 R C -0.601 175.685 176.300 -0.023 0.000 1.188 247 R CA -0.749 55.343 56.100 -0.013 0.000 1.080 247 R CB -1.401 28.890 30.300 -0.015 0.000 1.862 247 R HN 0.285 nan 8.270 nan 0.000 0.517 248 P HA 0.201 nan 4.420 nan 0.000 0.212 248 P C 0.341 177.604 177.300 -0.061 0.000 1.146 248 P CA 0.417 63.493 63.100 -0.039 0.000 0.891 248 P CB -0.218 31.462 31.700 -0.033 0.000 0.773 249 G N 0.218 108.964 108.800 -0.090 0.000 2.651 249 G HA2 0.274 4.245 3.960 0.017 0.000 0.260 249 G HA3 0.274 4.245 3.960 0.017 0.000 0.260 249 G C 1.117 175.900 174.900 -0.195 0.000 1.216 249 G CA -0.245 44.768 45.100 -0.144 0.000 0.913 249 G HN -0.017 nan 8.290 nan 0.000 0.535 250 V N 0.235 119.964 119.914 -0.308 0.000 2.273 250 V HA 0.001 4.131 4.120 0.017 0.000 0.242 250 V C 1.338 177.139 176.094 -0.488 0.000 1.035 250 V CA 0.698 62.789 62.300 -0.350 0.000 1.013 250 V CB -0.868 30.743 31.823 -0.352 0.000 0.652 250 V HN 0.447 nan 8.190 nan 0.000 0.452 251 L N 1.521 122.252 121.223 -0.820 0.000 2.367 251 L HA 0.495 4.845 4.340 0.017 0.000 0.275 251 L C -0.675 176.007 176.870 -0.314 0.000 1.129 251 L CA 0.059 54.501 54.840 -0.663 0.000 0.839 251 L CB 0.867 42.415 42.059 -0.852 0.000 1.133 251 L HN 0.243 nan 8.230 nan 0.000 0.453 252 L N 5.679 126.796 121.223 -0.177 0.000 2.439 252 L HA 0.522 4.872 4.340 0.017 0.000 0.270 252 L C -0.768 176.102 176.870 -0.000 0.000 0.972 252 L CA -0.332 54.460 54.840 -0.079 0.000 0.836 252 L CB 1.493 43.515 42.059 -0.061 0.000 1.255 252 L HN 0.618 nan 8.230 nan 0.000 0.404 253 R N 4.549 125.068 120.500 0.031 0.000 2.296 253 R HA 0.663 5.013 4.340 0.017 0.000 0.327 253 R C -0.235 176.142 176.300 0.129 0.000 1.137 253 R CA -0.295 55.864 56.100 0.098 0.000 1.020 253 R CB 0.823 31.177 30.300 0.089 0.000 1.110 253 R HN 0.773 nan 8.270 nan 0.000 0.499 254 A N 4.945 127.887 122.820 0.203 0.000 2.354 254 A HA 0.406 4.736 4.320 0.017 0.000 0.269 254 A C -2.152 175.656 177.584 0.374 0.000 1.109 254 A CA -1.653 50.523 52.037 0.231 0.000 0.800 254 A CB 0.286 19.369 19.000 0.138 0.000 1.045 254 A HN 0.354 nan 8.150 nan 0.000 0.489 255 P HA 0.286 nan 4.420 nan 0.000 0.269 255 P C -0.926 176.664 177.300 0.485 0.000 1.209 255 P CA 0.414 63.679 63.100 0.275 0.000 0.776 255 P CB 0.230 32.026 31.700 0.159 0.000 0.876 256 F N 2.877 122.899 119.950 0.120 0.000 2.581 256 F HA 0.531 5.069 4.527 0.017 0.000 0.311 256 F C -2.449 173.322 175.800 -0.048 0.000 1.113 256 F CA -2.458 55.537 58.000 -0.007 0.000 0.935 256 F CB 0.746 39.502 39.000 -0.407 0.000 1.232 256 F HN 0.270 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.516 63.100 -0.974 0.000 0.800 257 P CB 0.000 31.289 31.700 -0.685 0.000 0.726