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 1tpw_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHPERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.357 176.300 0.094 0.000 0.893 4 R CA 0.000 56.137 56.100 0.062 0.000 0.921 4 R CB 0.000 30.323 30.300 0.039 0.000 0.687 5 K N 4.172 124.640 120.400 0.114 0.000 2.258 5 K HA 0.182 4.502 4.320 -0.000 0.000 0.284 5 K C -0.572 176.145 176.600 0.195 0.000 1.051 5 K CA -0.369 56.009 56.287 0.151 0.000 0.923 5 K CB 0.517 33.105 32.500 0.146 0.000 1.046 5 K HN 0.367 nan 8.250 nan 0.000 0.474 6 F N 4.501 124.477 119.950 0.043 0.000 2.572 6 F HA 0.094 4.620 4.527 -0.000 0.000 0.370 6 F C -0.650 175.199 175.800 0.082 0.000 1.103 6 F CA 0.236 58.252 58.000 0.028 0.000 1.286 6 F CB 0.240 39.230 39.000 -0.017 0.000 1.105 6 F HN 0.414 nan 8.300 nan 0.000 0.583 7 F N 6.808 126.411 119.950 -0.578 0.000 2.499 7 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 7 F C -1.689 173.808 175.800 -0.506 0.000 1.138 7 F CA -0.848 56.904 58.000 -0.413 0.000 0.945 7 F CB 1.071 39.880 39.000 -0.318 0.000 1.181 7 F HN 0.144 nan 8.300 nan 0.000 0.435 8 V N 5.792 125.422 119.914 -0.473 0.000 2.357 8 V HA 0.662 4.782 4.120 -0.000 0.000 0.284 8 V C 0.363 176.276 176.094 -0.301 0.000 1.018 8 V CA -0.560 61.581 62.300 -0.264 0.000 0.841 8 V CB 1.199 32.905 31.823 -0.195 0.000 0.991 8 V HN 0.925 nan 8.190 nan 0.000 0.437 9 G N 2.853 111.607 108.800 -0.078 0.000 2.371 9 G HA2 0.603 4.563 3.960 -0.000 0.000 0.326 9 G HA3 0.603 4.563 3.960 -0.000 0.000 0.326 9 G C -0.040 174.916 174.900 0.094 0.000 1.127 9 G CA -0.510 44.542 45.100 -0.081 0.000 0.885 9 G HN 0.963 nan 8.290 nan 0.000 0.477 10 G N 0.553 109.321 108.800 -0.054 0.000 2.468 10 G HA2 0.374 4.333 3.960 -0.000 0.000 0.315 10 G HA3 0.374 4.333 3.960 -0.000 0.000 0.315 10 G C -0.509 174.158 174.900 -0.387 0.000 1.203 10 G CA -0.578 44.328 45.100 -0.324 0.000 0.962 10 G HN 0.520 nan 8.290 nan 0.000 0.476 11 N N 2.660 121.241 118.700 -0.198 0.000 2.589 11 N HA 0.120 4.859 4.740 -0.000 0.000 0.232 11 N C 0.694 176.190 175.510 -0.024 0.000 1.015 11 N CA -1.145 51.806 53.050 -0.165 0.000 0.931 11 N CB 0.380 38.818 38.487 -0.081 0.000 1.150 11 N HN 0.518 nan 8.380 nan 0.000 0.512 12 W N 3.258 124.485 121.300 -0.122 0.000 2.721 12 W HA 0.056 4.717 4.660 0.001 0.000 0.245 12 W C 1.086 177.562 176.519 -0.071 0.000 1.276 12 W CA -0.257 57.027 57.345 -0.103 0.000 1.342 12 W CB -0.814 28.599 29.460 -0.078 0.000 1.135 12 W HN 0.507 nan 8.180 nan 0.000 0.654 13 K N -1.305 119.153 120.400 0.097 0.000 2.009 13 K HA -0.328 3.992 4.320 -0.000 0.000 0.262 13 K C 0.362 177.014 176.600 0.086 0.000 1.647 13 K CA 1.455 57.761 56.287 0.031 0.000 0.655 13 K CB -1.414 31.088 32.500 0.002 0.000 0.797 13 K HN 0.037 nan 8.250 nan 0.000 0.855 14 M N 2.539 122.180 119.600 0.069 0.000 3.347 14 M HA 0.141 4.621 4.480 -0.000 0.000 0.260 14 M C -1.191 175.156 176.300 0.079 0.000 1.362 14 M CA 0.014 55.364 55.300 0.084 0.000 1.497 14 M CB -0.257 32.385 32.600 0.070 0.000 1.080 14 M HN 0.303 nan 8.290 nan 0.000 0.592 15 N N 1.687 120.443 118.700 0.095 0.000 2.329 15 N HA 0.786 5.526 4.740 -0.000 0.000 0.282 15 N C -0.785 174.734 175.510 0.015 0.000 1.198 15 N CA -0.119 52.954 53.050 0.038 0.000 0.790 15 N CB 2.289 40.769 38.487 -0.012 0.000 1.579 15 N HN 0.670 nan 8.380 nan 0.000 0.475 16 G N 0.896 109.663 108.800 -0.056 0.000 2.570 16 G HA2 0.098 4.058 3.960 -0.000 0.000 0.686 16 G HA3 0.098 4.058 3.960 -0.000 0.000 0.686 16 G C -1.873 172.923 174.900 -0.172 0.000 1.257 16 G CA -0.520 44.476 45.100 -0.174 0.000 0.846 16 G HN 0.887 nan 8.290 nan 0.000 0.627 17 D N -1.484 118.700 120.400 -0.360 0.000 2.677 17 D HA 0.515 5.155 4.640 -0.000 0.000 0.298 17 D C 0.915 176.853 176.300 -0.603 0.000 1.250 17 D CA -0.749 53.005 54.000 -0.411 0.000 0.888 17 D CB 0.580 41.301 40.800 -0.131 0.000 1.397 17 D HN 0.493 nan 8.370 nan 0.000 0.461 18 K N -0.605 119.480 120.400 -0.525 0.000 2.148 18 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 18 K C 1.681 178.120 176.600 -0.269 0.000 1.050 18 K CA 0.868 56.799 56.287 -0.593 0.000 0.942 18 K CB 0.067 32.203 32.500 -0.607 0.000 0.724 18 K HN 0.329 nan 8.250 nan 0.000 0.446 19 K N 0.656 120.945 120.400 -0.186 0.000 2.007 19 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 19 K C 2.175 178.716 176.600 -0.099 0.000 1.047 19 K CA 1.836 58.061 56.287 -0.103 0.000 0.937 19 K CB -0.017 32.429 32.500 -0.090 0.000 0.718 19 K HN 0.132 nan 8.250 nan 0.000 0.438 20 S N 0.985 116.599 115.700 -0.143 0.000 2.387 20 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 20 S C 2.116 176.595 174.600 -0.202 0.000 1.026 20 S CA 0.697 58.802 58.200 -0.159 0.000 0.972 20 S CB -0.532 62.563 63.200 -0.174 0.000 0.814 20 S HN 0.302 nan 8.310 nan 0.000 0.477 21 L N 1.369 122.447 121.223 -0.240 0.000 2.291 21 L HA 0.112 4.452 4.340 -0.000 0.000 0.214 21 L C 2.871 179.707 176.870 -0.056 0.000 1.120 21 L CA 0.865 55.541 54.840 -0.272 0.000 0.799 21 L CB -1.116 40.810 42.059 -0.222 0.000 0.925 21 L HN 0.519 nan 8.230 nan 0.000 0.446 22 G N -0.043 108.807 108.800 0.082 0.000 2.402 22 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 22 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 22 G C 1.423 176.349 174.900 0.043 0.000 1.162 22 G CA 0.369 45.561 45.100 0.153 0.000 0.777 22 G HN 0.376 nan 8.290 nan 0.000 0.539 23 E N -0.282 119.904 120.200 -0.023 0.000 2.031 23 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 23 E C 2.393 178.991 176.600 -0.004 0.000 0.994 23 E CA 0.912 57.291 56.400 -0.035 0.000 0.800 23 E CB -0.224 29.436 29.700 -0.067 0.000 0.752 23 E HN 0.310 nan 8.360 nan 0.000 0.447 24 L N 1.352 122.532 121.223 -0.072 0.000 1.989 24 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 24 L C 2.128 179.005 176.870 0.013 0.000 1.071 24 L CA 1.654 56.447 54.840 -0.079 0.000 0.749 24 L CB -0.424 41.474 42.059 -0.269 0.000 0.890 24 L HN 0.139 nan 8.230 nan 0.000 0.431 25 I N -1.122 119.460 120.570 0.019 0.000 2.264 25 I HA -0.352 3.818 4.170 -0.000 0.000 0.248 25 I C 2.472 178.638 176.117 0.082 0.000 1.111 25 I CA 1.582 62.926 61.300 0.073 0.000 1.382 25 I CB -0.426 37.585 38.000 0.018 0.000 1.060 25 I HN 0.469 nan 8.210 nan 0.000 0.418 26 H N 0.544 119.615 119.070 0.001 0.000 2.387 26 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 26 H C 2.243 177.582 175.328 0.017 0.000 1.090 26 H CA 2.172 58.224 56.048 0.006 0.000 1.332 26 H CB 0.069 29.832 29.762 0.003 0.000 1.386 26 H HN 0.164 nan 8.280 nan 0.000 0.516 27 T N 0.397 115.033 114.554 0.137 0.000 2.701 27 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 27 T C 1.938 176.674 174.700 0.060 0.000 1.040 27 T CA 1.263 63.417 62.100 0.091 0.000 1.147 27 T CB -0.294 68.629 68.868 0.092 0.000 0.865 27 T HN 0.098 nan 8.240 nan 0.000 0.426 28 L N 1.759 123.035 121.223 0.088 0.000 2.042 28 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 28 L C 2.220 179.112 176.870 0.036 0.000 1.076 28 L CA 1.536 56.433 54.840 0.096 0.000 0.749 28 L CB -0.949 41.206 42.059 0.159 0.000 0.893 28 L HN 0.176 nan 8.230 nan 0.000 0.432 29 N N -0.491 118.208 118.700 -0.003 0.000 2.309 29 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 29 N C 1.816 177.284 175.510 -0.070 0.000 1.018 29 N CA 1.257 54.279 53.050 -0.046 0.000 0.876 29 N CB -0.509 37.924 38.487 -0.090 0.000 0.972 29 N HN 0.390 nan 8.380 nan 0.000 0.434 30 G N -0.692 108.056 108.800 -0.086 0.000 2.683 30 G HA2 0.241 4.201 3.960 -0.000 0.000 0.213 30 G HA3 0.241 4.201 3.960 -0.000 0.000 0.213 30 G C 0.444 175.332 174.900 -0.020 0.000 1.142 30 G CA 0.363 45.421 45.100 -0.070 0.000 0.793 30 G HN 0.440 nan 8.290 nan 0.000 0.534 31 A N 0.295 123.115 122.820 -0.000 0.000 2.386 31 A HA 0.532 4.852 4.320 -0.000 0.000 0.248 31 A C 0.121 177.710 177.584 0.009 0.000 1.082 31 A CA -0.245 51.800 52.037 0.013 0.000 0.789 31 A CB 0.332 19.347 19.000 0.024 0.000 1.025 31 A HN 0.279 nan 8.150 nan 0.000 0.490 32 K N 1.807 122.215 120.400 0.015 0.000 2.263 32 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 32 K C -1.020 175.595 176.600 0.025 0.000 1.089 32 K CA 0.223 56.521 56.287 0.019 0.000 0.907 32 K CB 0.530 33.043 32.500 0.022 0.000 1.148 32 K HN 0.518 nan 8.250 nan 0.000 0.470 33 L N 1.528 122.762 121.223 0.018 0.000 2.322 33 L HA 0.274 4.614 4.340 -0.000 0.000 0.279 33 L C 0.715 177.607 176.870 0.036 0.000 1.036 33 L CA -0.788 54.057 54.840 0.009 0.000 0.807 33 L CB 1.768 43.820 42.059 -0.013 0.000 1.226 33 L HN 0.570 nan 8.230 nan 0.000 0.433 34 S N 1.113 116.843 115.700 0.049 0.000 2.563 34 S HA 0.113 4.583 4.470 -0.000 0.000 0.284 34 S C 1.080 175.720 174.600 0.066 0.000 1.331 34 S CA 0.247 58.508 58.200 0.103 0.000 1.047 34 S CB 1.183 64.424 63.200 0.068 0.000 0.859 34 S HN 0.720 nan 8.310 nan 0.000 0.514 35 A N 3.186 126.052 122.820 0.076 0.000 2.067 35 A HA 0.055 4.374 4.320 -0.000 0.000 0.217 35 A C 1.467 179.088 177.584 0.062 0.000 1.156 35 A CA 0.967 53.037 52.037 0.056 0.000 0.683 35 A CB -0.190 18.839 19.000 0.047 0.000 0.808 35 A HN 0.883 nan 8.150 nan 0.000 0.455 36 D N -0.008 120.439 120.400 0.078 0.000 2.328 36 D HA 0.066 4.705 4.640 -0.000 0.000 0.221 36 D C -0.313 176.058 176.300 0.118 0.000 1.072 36 D CA 0.478 54.531 54.000 0.088 0.000 0.850 36 D CB 0.336 41.186 40.800 0.083 0.000 0.922 36 D HN 0.265 nan 8.370 nan 0.000 0.516 37 T N 0.440 115.053 114.554 0.098 0.000 2.855 37 T HA 0.238 4.587 4.350 -0.000 0.000 0.281 37 T C -0.084 174.624 174.700 0.012 0.000 1.007 37 T CA -0.677 61.488 62.100 0.109 0.000 1.009 37 T CB 2.764 71.696 68.868 0.107 0.000 0.983 37 T HN -0.078 nan 8.240 nan 0.000 0.455 38 E N 2.060 122.235 120.200 -0.042 0.000 2.130 38 E HA 0.464 4.813 4.350 -0.000 0.000 0.284 38 E C -0.940 175.425 176.600 -0.391 0.000 1.018 38 E CA -0.566 55.749 56.400 -0.141 0.000 0.817 38 E CB 0.844 30.516 29.700 -0.047 0.000 1.078 38 E HN 0.388 nan 8.360 nan 0.000 0.396 39 V N 5.670 125.400 119.914 -0.307 0.000 2.581 39 V HA 0.661 4.781 4.120 -0.000 0.000 0.303 39 V C -0.715 175.165 176.094 -0.356 0.000 1.041 39 V CA -0.394 61.696 62.300 -0.350 0.000 0.907 39 V CB 1.644 33.371 31.823 -0.159 0.000 0.994 39 V HN 0.550 nan 8.190 nan 0.000 0.442 40 V N 4.265 123.920 119.914 -0.432 0.000 2.962 40 V HA 0.811 4.931 4.120 -0.000 0.000 0.313 40 V C -0.569 175.363 176.094 -0.271 0.000 1.099 40 V CA -0.618 61.478 62.300 -0.341 0.000 0.971 40 V CB 1.515 33.037 31.823 -0.503 0.000 1.028 40 V HN 0.994 nan 8.190 nan 0.000 0.430 41 C N 2.465 121.568 119.300 -0.329 0.000 2.507 41 C HA 0.907 5.367 4.460 -0.000 0.000 0.319 41 C C 0.720 175.308 174.990 -0.669 0.000 1.208 41 C CA -0.015 58.617 59.018 -0.644 0.000 1.619 41 C CB 1.082 28.373 27.740 -0.748 0.000 2.230 41 C HN 1.364 nan 8.230 nan 0.000 0.492 42 G N 1.779 110.098 108.800 -0.802 0.000 2.788 42 G HA2 0.609 4.569 3.960 -0.000 0.000 0.327 42 G HA3 0.609 4.569 3.960 -0.000 0.000 0.327 42 G C -0.238 174.395 174.900 -0.444 0.000 1.249 42 G CA 0.046 44.876 45.100 -0.449 0.000 1.063 42 G HN 1.137 nan 8.290 nan 0.000 0.497 43 A N 4.126 126.778 122.820 -0.280 0.000 2.295 43 A HA 0.887 5.206 4.320 -0.000 0.000 0.318 43 A C -2.337 175.338 177.584 0.151 0.000 1.134 43 A CA -1.564 50.500 52.037 0.045 0.000 0.827 43 A CB 0.913 19.992 19.000 0.131 0.000 1.136 43 A HN 0.447 nan 8.150 nan 0.000 0.493 44 P HA -0.050 nan 4.420 nan 0.000 0.264 44 P C 1.090 178.457 177.300 0.112 0.000 1.179 44 P CA 0.895 64.113 63.100 0.195 0.000 0.763 44 P CB 0.604 32.489 31.700 0.309 0.000 0.806 45 S N 3.215 118.933 115.700 0.029 0.000 2.387 45 S HA -0.241 4.229 4.470 -0.000 0.000 0.230 45 S C 1.824 176.402 174.600 -0.036 0.000 1.035 45 S CA 1.221 59.421 58.200 -0.000 0.000 1.014 45 S CB -1.299 61.886 63.200 -0.024 0.000 0.836 45 S HN 0.520 nan 8.310 nan 0.000 0.466 46 I N -0.280 120.207 120.570 -0.137 0.000 2.614 46 I HA -0.086 4.083 4.170 -0.000 0.000 0.258 46 I C 0.852 176.752 176.117 -0.361 0.000 1.189 46 I CA 1.124 62.244 61.300 -0.301 0.000 1.462 46 I CB 0.036 37.764 38.000 -0.453 0.000 1.092 46 I HN 0.263 nan 8.210 nan 0.000 0.442 47 Y N -0.294 120.077 120.300 0.118 0.000 2.607 47 Y HA 0.243 4.793 4.550 -0.000 0.000 0.266 47 Y C 1.581 177.622 175.900 0.236 0.000 1.178 47 Y CA -0.257 57.969 58.100 0.211 0.000 1.226 47 Y CB -0.237 38.400 38.460 0.295 0.000 1.144 47 Y HN 0.038 nan 8.280 nan 0.000 0.528 48 L N -0.235 121.125 121.223 0.228 0.000 2.056 48 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 48 L C 2.246 179.206 176.870 0.151 0.000 1.078 48 L CA 1.706 56.643 54.840 0.162 0.000 0.749 48 L CB -0.176 41.934 42.059 0.086 0.000 0.901 48 L HN 0.201 nan 8.230 nan 0.000 0.433 49 D N -0.011 120.481 120.400 0.153 0.000 2.084 49 D HA -0.270 4.370 4.640 -0.000 0.000 0.194 49 D C 2.048 178.458 176.300 0.183 0.000 0.990 49 D CA 1.204 55.285 54.000 0.135 0.000 0.826 49 D CB -0.134 40.735 40.800 0.115 0.000 0.971 49 D HN 0.178 nan 8.370 nan 0.000 0.453 50 F N 1.454 121.476 119.950 0.120 0.000 2.063 50 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 50 F C 2.153 178.031 175.800 0.131 0.000 1.109 50 F CA 2.364 60.444 58.000 0.134 0.000 1.212 50 F CB -0.875 38.244 39.000 0.199 0.000 0.973 50 F HN 0.030 nan 8.300 nan 0.000 0.480 51 A N -0.058 122.762 122.820 0.001 0.000 1.933 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 51 A C 2.204 179.743 177.584 -0.076 0.000 1.175 51 A CA 1.837 53.827 52.037 -0.078 0.000 0.628 51 A CB -0.727 18.363 19.000 0.150 0.000 0.814 51 A HN 0.421 nan 8.150 nan 0.000 0.444 52 R N -0.187 120.305 120.500 -0.015 0.000 2.119 52 R HA 0.005 4.344 4.340 -0.000 0.000 0.222 52 R C 2.116 178.400 176.300 -0.027 0.000 1.088 52 R CA 1.721 57.815 56.100 -0.010 0.000 0.984 52 R CB -0.615 29.695 30.300 0.017 0.000 0.884 52 R HN 0.667 nan 8.270 nan 0.000 0.447 53 Q N -0.286 119.494 119.800 -0.034 0.000 2.079 53 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 53 Q C 1.520 177.478 176.000 -0.070 0.000 0.974 53 Q CA 1.519 57.305 55.803 -0.029 0.000 0.840 53 Q CB 0.103 28.850 28.738 0.015 0.000 0.898 53 Q HN 0.119 nan 8.270 nan 0.000 0.430 54 K N 0.156 120.452 120.400 -0.173 0.000 2.128 54 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 54 K C 0.845 177.379 176.600 -0.110 0.000 1.050 54 K CA 0.278 56.453 56.287 -0.186 0.000 0.966 54 K CB -0.180 32.069 32.500 -0.419 0.000 0.759 54 K HN 0.180 nan 8.250 nan 0.000 0.454 55 L N 2.791 123.959 121.223 -0.091 0.000 2.483 55 L HA -0.016 4.323 4.340 -0.000 0.000 0.276 55 L C 0.917 177.775 176.870 -0.021 0.000 1.213 55 L CA -0.127 54.694 54.840 -0.031 0.000 0.843 55 L CB 0.209 42.266 42.059 -0.004 0.000 1.107 55 L HN 0.216 nan 8.230 nan 0.000 0.487 56 D N 1.594 121.988 120.400 -0.011 0.000 2.449 56 D HA -0.023 4.617 4.640 -0.000 0.000 0.236 56 D C 0.708 177.007 176.300 -0.000 0.000 1.149 56 D CA 0.462 54.457 54.000 -0.008 0.000 0.878 56 D CB 1.516 42.312 40.800 -0.007 0.000 1.198 56 D HN 0.646 nan 8.370 nan 0.000 0.446 57 A N 4.304 127.125 122.820 0.002 0.000 1.972 57 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 57 A C 2.024 179.617 177.584 0.016 0.000 1.169 57 A CA 1.335 53.377 52.037 0.008 0.000 0.635 57 A CB -0.189 18.816 19.000 0.009 0.000 0.810 57 A HN 0.662 nan 8.150 nan 0.000 0.446 58 K N -0.545 119.863 120.400 0.014 0.000 2.360 58 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 58 K C -0.079 176.529 176.600 0.014 0.000 1.046 58 K CA 0.521 56.819 56.287 0.018 0.000 0.945 58 K CB -0.202 32.305 32.500 0.013 0.000 0.750 58 K HN 0.540 nan 8.250 nan 0.000 0.464 59 I N 1.102 121.677 120.570 0.009 0.000 2.315 59 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 59 I C 0.759 176.879 176.117 0.005 0.000 1.006 59 I CA -0.814 60.484 61.300 -0.003 0.000 1.265 59 I CB 1.333 39.339 38.000 0.009 0.000 1.387 59 I HN 0.031 nan 8.210 nan 0.000 0.475 60 G N 5.532 114.335 108.800 0.004 0.000 2.544 60 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 60 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 60 G C -0.417 174.491 174.900 0.013 0.000 1.247 60 G CA -0.200 44.943 45.100 0.072 0.000 0.840 60 G HN 0.379 nan 8.290 nan 0.000 0.578 61 V N 0.563 120.518 119.914 0.069 0.000 2.628 61 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 61 V C 0.315 176.461 176.094 0.088 0.000 1.045 61 V CA -0.514 61.785 62.300 -0.002 0.000 0.905 61 V CB 1.560 33.380 31.823 -0.005 0.000 0.997 61 V HN 1.180 nan 8.190 nan 0.000 0.436 62 A N 2.949 125.772 122.820 0.005 0.000 2.414 62 A HA 0.944 5.264 4.320 -0.000 0.000 0.306 62 A C -0.258 177.324 177.584 -0.003 0.000 1.054 62 A CA -0.352 51.724 52.037 0.065 0.000 0.724 62 A CB 1.667 20.689 19.000 0.037 0.000 1.267 62 A HN 1.343 nan 8.150 nan 0.000 0.418 63 A N 0.826 123.666 122.820 0.033 0.000 2.327 63 A HA 0.520 4.840 4.320 -0.000 0.000 0.283 63 A C 0.502 178.089 177.584 0.004 0.000 1.127 63 A CA -0.385 51.660 52.037 0.013 0.000 0.810 63 A CB 0.235 19.248 19.000 0.021 0.000 1.066 63 A HN 0.873 nan 8.150 nan 0.000 0.492 64 Q N 0.258 120.051 119.800 -0.011 0.000 2.482 64 Q HA 0.043 4.382 4.340 -0.000 0.000 0.209 64 Q C -0.068 175.929 176.000 -0.005 0.000 0.961 64 Q CA 0.488 56.278 55.803 -0.021 0.000 0.945 64 Q CB 0.062 28.775 28.738 -0.041 0.000 1.012 64 Q HN 0.716 nan 8.270 nan 0.000 0.515 65 N N -1.024 117.679 118.700 0.005 0.000 3.348 65 N HA 0.285 5.025 4.740 -0.000 0.000 0.233 65 N C -1.896 173.626 175.510 0.019 0.000 1.440 65 N CA -0.486 52.572 53.050 0.012 0.000 0.887 65 N CB 1.124 39.611 38.487 0.000 0.000 1.410 65 N HN 0.120 nan 8.380 nan 0.000 0.502 66 C N -1.512 117.809 119.300 0.034 0.000 3.276 66 C HA 0.752 5.212 4.460 -0.000 0.000 0.356 66 C C -1.383 173.673 174.990 0.110 0.000 1.477 66 C CA -0.935 58.117 59.018 0.057 0.000 1.204 66 C CB 0.293 28.055 27.740 0.036 0.000 1.637 66 C HN 0.724 nan 8.230 nan 0.000 0.446 67 Y N 1.280 121.554 120.300 -0.042 0.000 2.730 67 Y HA 0.630 5.180 4.550 0.000 0.000 0.325 67 Y C 1.476 177.359 175.900 -0.028 0.000 1.132 67 Y CA -0.523 57.520 58.100 -0.095 0.000 1.206 67 Y CB 1.431 39.776 38.460 -0.191 0.000 1.390 67 Y HN 0.843 nan 8.280 nan 0.000 0.555 68 K N 0.534 120.547 120.400 -0.645 0.000 2.404 68 K HA 0.307 4.627 4.320 -0.000 0.000 0.194 68 K C -0.489 175.717 176.600 -0.656 0.000 1.023 68 K CA 0.525 56.515 56.287 -0.494 0.000 1.094 68 K CB -0.133 31.968 32.500 -0.665 0.000 0.841 68 K HN 0.267 nan 8.250 nan 0.000 0.523 69 V N -2.907 116.707 119.914 -0.500 0.000 3.126 69 V HA 0.397 4.516 4.120 -0.000 0.000 0.314 69 V C -2.267 173.737 176.094 -0.149 0.000 1.138 69 V CA -2.055 59.931 62.300 -0.524 0.000 1.034 69 V CB 1.894 33.616 31.823 -0.170 0.000 1.075 69 V HN -0.189 nan 8.190 nan 0.000 0.442 70 P HA 0.133 nan 4.420 nan 0.000 0.226 70 P C -0.103 177.278 177.300 0.134 0.000 1.161 70 P CA 0.865 64.075 63.100 0.185 0.000 0.804 70 P CB 0.320 32.123 31.700 0.172 0.000 0.829 71 K N -1.801 118.675 120.400 0.126 0.000 2.555 71 K HA 0.693 5.013 4.320 -0.000 0.000 0.279 71 K C -0.599 176.121 176.600 0.201 0.000 0.986 71 K CA -0.806 55.562 56.287 0.135 0.000 0.880 71 K CB 1.814 34.365 32.500 0.085 0.000 1.474 71 K HN 0.023 nan 8.250 nan 0.000 0.433 72 G N -0.481 108.431 108.800 0.186 0.000 2.345 72 G HA2 0.374 4.334 3.960 -0.000 0.000 0.285 72 G HA3 0.374 4.334 3.960 -0.000 0.000 0.285 72 G C -1.696 173.178 174.900 -0.044 0.000 1.297 72 G CA -0.439 44.747 45.100 0.144 0.000 0.875 72 G HN 0.756 nan 8.290 nan 0.000 0.506 73 A N 0.001 122.573 122.820 -0.414 0.000 3.078 73 A HA 0.715 5.034 4.320 -0.000 0.000 0.279 73 A C -0.830 176.144 177.584 -1.017 0.000 1.594 73 A CA -0.218 51.495 52.037 -0.539 0.000 1.301 73 A CB -1.074 17.671 19.000 -0.425 0.000 1.162 73 A HN 0.892 nan 8.150 nan 0.000 0.585 74 F N 0.478 120.355 119.950 -0.121 0.000 2.809 74 F HA 0.207 4.733 4.527 -0.002 0.000 0.369 74 F C 0.576 176.267 175.800 -0.181 0.000 1.225 74 F CA -0.538 57.333 58.000 -0.215 0.000 1.201 74 F CB 0.962 39.706 39.000 -0.426 0.000 1.527 74 F HN 0.149 nan 8.300 nan 0.000 0.565 75 T N 1.569 116.083 114.554 -0.066 0.000 2.822 75 T HA 0.344 4.693 4.350 -0.000 0.000 0.288 75 T C 1.142 175.811 174.700 -0.052 0.000 0.991 75 T CA 1.623 63.690 62.100 -0.056 0.000 1.176 75 T CB 0.391 69.220 68.868 -0.066 0.000 0.951 75 T HN 1.041 nan 8.240 nan 0.000 0.526 76 G N 3.088 111.859 108.800 -0.049 0.000 2.259 76 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.217 76 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.217 76 G C -0.000 174.859 174.900 -0.068 0.000 1.001 76 G CA -0.518 44.544 45.100 -0.064 0.000 0.627 76 G HN 0.604 nan 8.290 nan 0.000 0.501 77 E N 0.727 120.888 120.200 -0.065 0.000 2.280 77 E HA 0.705 5.055 4.350 -0.000 0.000 0.264 77 E C 0.659 177.254 176.600 -0.008 0.000 1.064 77 E CA -0.174 56.189 56.400 -0.061 0.000 0.900 77 E CB 1.815 31.427 29.700 -0.147 0.000 1.123 77 E HN 0.863 nan 8.360 nan 0.000 0.418 78 I N -2.574 118.006 120.570 0.017 0.000 2.934 78 I HA 0.590 4.760 4.170 -0.000 0.000 0.306 78 I C -0.264 175.893 176.117 0.067 0.000 1.110 78 I CA -0.962 60.358 61.300 0.033 0.000 1.019 78 I CB 2.287 40.297 38.000 0.016 0.000 1.227 78 I HN 0.384 nan 8.210 nan 0.000 0.434 79 S N 1.751 117.493 115.700 0.070 0.000 2.607 79 S HA 0.632 5.102 4.470 -0.000 0.000 0.303 79 S C -2.259 172.370 174.600 0.049 0.000 1.086 79 S CA -1.455 56.805 58.200 0.100 0.000 0.995 79 S CB 1.835 65.113 63.200 0.130 0.000 1.084 79 S HN 0.560 nan 8.310 nan 0.000 0.507 80 P HA -0.163 nan 4.420 nan 0.000 0.218 80 P C 1.549 178.816 177.300 -0.054 0.000 1.152 80 P CA 2.253 65.305 63.100 -0.081 0.000 0.857 80 P CB -0.184 31.366 31.700 -0.249 0.000 0.787 81 A N -1.050 121.761 122.820 -0.014 0.000 1.902 81 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 81 A C 2.147 179.732 177.584 0.001 0.000 1.181 81 A CA 2.122 54.157 52.037 -0.004 0.000 0.623 81 A CB -1.395 17.622 19.000 0.029 0.000 0.818 81 A HN 0.143 nan 8.150 nan 0.000 0.443 82 M N -0.925 118.684 119.600 0.014 0.000 2.175 82 M HA -0.045 4.434 4.480 -0.000 0.000 0.264 82 M C 2.058 178.362 176.300 0.007 0.000 1.063 82 M CA 1.365 56.673 55.300 0.014 0.000 1.119 82 M CB -0.531 32.082 32.600 0.022 0.000 1.377 82 M HN 0.363 nan 8.290 nan 0.000 0.415 83 I N 0.417 120.987 120.570 0.000 0.000 2.202 83 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 83 I C 2.309 178.418 176.117 -0.014 0.000 1.091 83 I CA 1.426 62.724 61.300 -0.003 0.000 1.368 83 I CB -0.354 37.641 38.000 -0.009 0.000 1.058 83 I HN 0.219 nan 8.210 nan 0.000 0.410 84 K N 0.351 120.733 120.400 -0.031 0.000 2.103 84 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 84 K C 1.730 178.318 176.600 -0.021 0.000 1.048 84 K CA 1.888 58.152 56.287 -0.038 0.000 0.930 84 K CB -0.305 32.164 32.500 -0.053 0.000 0.716 84 K HN 0.245 nan 8.250 nan 0.000 0.444 85 D N 0.821 121.215 120.400 -0.011 0.000 2.182 85 D HA -0.157 4.482 4.640 -0.000 0.000 0.201 85 D C 1.477 177.780 176.300 0.005 0.000 0.986 85 D CA 0.863 54.862 54.000 -0.002 0.000 0.847 85 D CB 0.076 40.879 40.800 0.004 0.000 0.942 85 D HN 0.033 nan 8.370 nan 0.000 0.467 86 I N -0.775 119.800 120.570 0.008 0.000 3.251 86 I HA 0.190 4.360 4.170 -0.000 0.000 0.277 86 I C 1.770 177.897 176.117 0.016 0.000 1.268 86 I CA 0.976 62.288 61.300 0.018 0.000 1.449 86 I CB 0.227 38.243 38.000 0.027 0.000 1.083 86 I HN 0.298 nan 8.210 nan 0.000 0.464 87 G N 0.044 108.847 108.800 0.005 0.000 2.159 87 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.227 87 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.227 87 G C 0.512 175.414 174.900 0.004 0.000 0.986 87 G CA -0.054 45.047 45.100 0.002 0.000 0.651 87 G HN 0.674 nan 8.290 nan 0.000 0.523 88 A N -0.006 122.819 122.820 0.007 0.000 2.354 88 A HA 0.861 5.181 4.320 -0.000 0.000 0.269 88 A C 1.256 178.839 177.584 -0.002 0.000 1.109 88 A CA 0.886 52.937 52.037 0.023 0.000 0.800 88 A CB 1.139 20.158 19.000 0.031 0.000 1.045 88 A HN 1.698 nan 8.150 nan 0.000 0.489 89 A N 1.539 124.369 122.820 0.017 0.000 2.303 89 A HA 0.456 4.775 4.320 -0.000 0.000 0.217 89 A C -0.087 177.285 177.584 -0.352 0.000 1.205 89 A CA 0.068 52.006 52.037 -0.164 0.000 0.875 89 A CB 0.026 18.903 19.000 -0.205 0.000 0.910 89 A HN 0.779 nan 8.150 nan 0.000 0.501 90 W N -3.067 118.225 121.300 -0.013 0.000 3.029 90 W HA 0.607 5.268 4.660 0.001 0.000 0.339 90 W C -0.782 175.723 176.519 -0.023 0.000 1.198 90 W CA -0.689 56.653 57.345 -0.005 0.000 1.148 90 W CB 1.516 31.000 29.460 0.039 0.000 1.451 90 W HN -0.069 nan 8.180 nan 0.000 0.564 91 V N 3.103 123.151 119.914 0.222 0.000 2.789 91 V HA 0.572 4.692 4.120 -0.000 0.000 0.311 91 V C -0.936 175.231 176.094 0.121 0.000 1.073 91 V CA -1.159 61.212 62.300 0.119 0.000 0.921 91 V CB 1.767 33.614 31.823 0.039 0.000 1.009 91 V HN 0.474 nan 8.190 nan 0.000 0.426 92 I N 6.996 127.612 120.570 0.076 0.000 2.312 92 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 92 I C -0.557 175.589 176.117 0.049 0.000 1.031 92 I CA -0.096 61.241 61.300 0.062 0.000 1.293 92 I CB 0.961 38.987 38.000 0.042 0.000 1.403 92 I HN 0.381 nan 8.210 nan 0.000 0.484 93 L N 5.176 126.421 121.223 0.037 0.000 2.362 93 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 93 L C 0.873 177.753 176.870 0.016 0.000 1.002 93 L CA -0.511 54.341 54.840 0.021 0.000 0.818 93 L CB 1.888 43.943 42.059 -0.006 0.000 1.298 93 L HN 0.843 nan 8.230 nan 0.000 0.420 94 G N 0.486 109.297 108.800 0.018 0.000 2.176 94 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 94 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 94 G C 0.300 175.200 174.900 -0.002 0.000 1.024 94 G CA 0.082 45.179 45.100 -0.005 0.000 0.755 94 G HN 0.812 nan 8.290 nan 0.000 0.507 95 H N 0.893 119.944 119.070 -0.031 0.000 3.016 95 H HA 0.069 4.624 4.556 -0.001 0.000 0.345 95 H C -0.852 174.446 175.328 -0.051 0.000 1.066 95 H CA 0.007 56.034 56.048 -0.035 0.000 1.390 95 H CB 0.871 30.625 29.762 -0.013 0.000 1.344 95 H HN 0.082 nan 8.280 nan 0.000 0.605 96 P HA -0.147 nan 4.420 nan 0.000 0.216 96 P C 1.031 178.324 177.300 -0.011 0.000 1.150 96 P CA 1.782 64.749 63.100 -0.222 0.000 0.843 96 P CB 0.220 31.796 31.700 -0.207 0.000 0.787 97 E N -1.070 119.290 120.200 0.267 0.000 2.153 97 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 97 E C 2.137 178.823 176.600 0.144 0.000 0.988 97 E CA 0.857 57.377 56.400 0.199 0.000 0.811 97 E CB -0.188 29.660 29.700 0.248 0.000 0.746 97 E HN 0.167 nan 8.360 nan 0.000 0.466 98 R N 0.353 120.984 120.500 0.220 0.000 2.075 98 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 98 R C 2.232 178.576 176.300 0.073 0.000 1.126 98 R CA 1.071 57.316 56.100 0.242 0.000 0.963 98 R CB -0.222 30.182 30.300 0.173 0.000 0.858 98 R HN 0.183 nan 8.270 nan 0.000 0.435 99 R N -0.577 119.848 120.500 -0.125 0.000 2.073 99 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 99 R C 1.727 177.802 176.300 -0.375 0.000 1.120 99 R CA 1.393 57.304 56.100 -0.315 0.000 0.967 99 R CB -0.233 29.716 30.300 -0.585 0.000 0.862 99 R HN 0.469 nan 8.270 nan 0.000 0.436 100 H N -1.159 117.903 119.070 -0.013 0.000 2.639 100 H HA 0.142 4.698 4.556 -0.000 0.000 0.267 100 H C 1.626 176.886 175.328 -0.114 0.000 0.958 100 H CA 0.166 56.186 56.048 -0.047 0.000 1.221 100 H CB 0.754 30.489 29.762 -0.045 0.000 1.446 100 H HN -0.094 nan 8.280 nan 0.000 0.512 101 V N -0.495 119.323 119.914 -0.160 0.000 2.795 101 V HA -0.039 4.081 4.120 -0.000 0.000 0.243 101 V C 0.514 176.259 176.094 -0.583 0.000 1.069 101 V CA 1.081 63.108 62.300 -0.455 0.000 1.089 101 V CB 0.049 31.404 31.823 -0.780 0.000 0.756 101 V HN 0.274 nan 8.190 nan 0.000 0.471 102 F N 0.596 120.560 119.950 0.023 0.000 2.654 102 F HA 0.547 5.073 4.527 -0.001 0.000 0.303 102 F C 1.730 177.537 175.800 0.012 0.000 1.099 102 F CA 0.077 58.088 58.000 0.018 0.000 1.270 102 F CB 0.018 39.028 39.000 0.017 0.000 1.024 102 F HN 0.212 nan 8.300 nan 0.000 0.548 103 G N 0.652 109.517 108.800 0.107 0.000 2.153 103 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.252 103 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.252 103 G C 0.137 175.072 174.900 0.057 0.000 0.994 103 G CA -0.196 44.947 45.100 0.071 0.000 0.698 103 G HN 0.405 nan 8.290 nan 0.000 0.521 104 E N 1.383 121.614 120.200 0.050 0.000 2.265 104 E HA 0.387 4.737 4.350 -0.000 0.000 0.272 104 E C 1.062 177.658 176.600 -0.005 0.000 1.067 104 E CA 0.400 56.819 56.400 0.031 0.000 0.900 104 E CB 0.644 30.365 29.700 0.035 0.000 1.017 104 E HN 0.555 nan 8.360 nan 0.000 0.431 105 S N 2.547 118.251 115.700 0.005 0.000 2.645 105 S HA 0.083 4.553 4.470 -0.000 0.000 0.266 105 S C 0.756 175.349 174.600 -0.013 0.000 1.258 105 S CA -0.731 57.468 58.200 -0.001 0.000 0.990 105 S CB 1.187 64.393 63.200 0.010 0.000 0.967 105 S HN 0.433 nan 8.310 nan 0.000 0.556 106 D N 0.460 120.853 120.400 -0.010 0.000 2.218 106 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 106 D C 1.688 177.978 176.300 -0.016 0.000 0.976 106 D CA 1.454 55.445 54.000 -0.014 0.000 0.853 106 D CB -0.085 40.713 40.800 -0.004 0.000 0.939 106 D HN 0.844 nan 8.370 nan 0.000 0.481 107 E N 0.605 120.798 120.200 -0.012 0.000 2.072 107 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 107 E C 2.063 178.639 176.600 -0.040 0.000 0.985 107 E CA 0.482 56.871 56.400 -0.018 0.000 0.801 107 E CB -0.163 29.531 29.700 -0.010 0.000 0.750 107 E HN 0.055 nan 8.360 nan 0.000 0.452 108 L N 0.621 121.819 121.223 -0.041 0.000 2.017 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 108 L C 2.129 178.950 176.870 -0.080 0.000 1.073 108 L CA 1.670 56.468 54.840 -0.072 0.000 0.745 108 L CB -0.491 41.542 42.059 -0.043 0.000 0.894 108 L HN 0.304 nan 8.230 nan 0.000 0.432 109 I N -0.547 119.991 120.570 -0.053 0.000 2.264 109 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 109 I C 2.424 178.504 176.117 -0.061 0.000 1.111 109 I CA 1.336 62.605 61.300 -0.052 0.000 1.382 109 I CB -1.002 36.975 38.000 -0.039 0.000 1.060 109 I HN 0.418 nan 8.210 nan 0.000 0.418 110 G N -0.223 108.545 108.800 -0.055 0.000 2.408 110 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 110 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 110 G C 1.596 176.455 174.900 -0.068 0.000 1.150 110 G CA 0.353 45.421 45.100 -0.053 0.000 0.776 110 G HN 0.394 nan 8.290 nan 0.000 0.542 111 Q N -0.003 119.746 119.800 -0.084 0.000 2.123 111 Q HA 0.027 4.366 4.340 -0.000 0.000 0.199 111 Q C 2.552 178.489 176.000 -0.107 0.000 0.966 111 Q CA 0.942 56.683 55.803 -0.103 0.000 0.845 111 Q CB -0.020 28.635 28.738 -0.138 0.000 0.907 111 Q HN 0.418 nan 8.270 nan 0.000 0.439 112 K N 0.038 120.365 120.400 -0.122 0.000 2.057 112 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 112 K C 2.105 178.667 176.600 -0.063 0.000 1.050 112 K CA 1.189 57.418 56.287 -0.096 0.000 0.935 112 K CB -0.114 32.325 32.500 -0.101 0.000 0.715 112 K HN 0.000 nan 8.250 nan 0.000 0.439 113 V N 1.849 121.717 119.914 -0.076 0.000 2.282 113 V HA -0.303 3.816 4.120 -0.000 0.000 0.249 113 V C 2.433 178.467 176.094 -0.101 0.000 1.057 113 V CA 2.219 64.463 62.300 -0.094 0.000 1.032 113 V CB -0.768 30.989 31.823 -0.110 0.000 0.645 113 V HN 0.391 nan 8.190 nan 0.000 0.447 114 A N -1.478 121.293 122.820 -0.081 0.000 1.969 114 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 114 A C 2.227 179.790 177.584 -0.035 0.000 1.169 114 A CA 1.890 53.884 52.037 -0.071 0.000 0.635 114 A CB -0.833 18.136 19.000 -0.052 0.000 0.810 114 A HN 0.758 nan 8.150 nan 0.000 0.445 115 H N -0.590 118.412 119.070 -0.115 0.000 2.363 115 H HA 0.041 4.596 4.556 -0.002 0.000 0.301 115 H C 2.290 177.561 175.328 -0.095 0.000 1.074 115 H CA 1.085 57.070 56.048 -0.106 0.000 1.354 115 H CB 0.045 29.730 29.762 -0.128 0.000 1.397 115 H HN 0.438 nan 8.280 nan 0.000 0.516 116 A N 1.357 124.029 122.820 -0.246 0.000 1.902 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 116 A C 2.634 180.080 177.584 -0.230 0.000 1.181 116 A CA 1.057 52.933 52.037 -0.268 0.000 0.623 116 A CB -0.765 18.144 19.000 -0.152 0.000 0.818 116 A HN 0.418 nan 8.150 nan 0.000 0.443 117 L N -0.901 120.212 121.223 -0.183 0.000 2.056 117 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 117 L C 3.110 179.888 176.870 -0.154 0.000 1.078 117 L CA 0.973 55.710 54.840 -0.171 0.000 0.749 117 L CB -0.579 41.377 42.059 -0.171 0.000 0.901 117 L HN 0.443 nan 8.230 nan 0.000 0.433 118 A N -0.355 122.385 122.820 -0.135 0.000 1.940 118 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 118 A C 2.035 179.546 177.584 -0.122 0.000 1.176 118 A CA 1.478 53.457 52.037 -0.096 0.000 0.631 118 A CB -0.322 18.659 19.000 -0.032 0.000 0.814 118 A HN 0.367 nan 8.150 nan 0.000 0.446 119 E N -1.194 118.883 120.200 -0.206 0.000 2.511 119 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 119 E C 1.154 177.660 176.600 -0.156 0.000 1.066 119 E CA 0.666 56.951 56.400 -0.192 0.000 0.871 119 E CB -0.288 29.234 29.700 -0.296 0.000 0.863 119 E HN 0.837 nan 8.360 nan 0.000 0.520 120 G N 1.331 110.037 108.800 -0.157 0.000 2.137 120 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 120 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 120 G C 0.234 175.020 174.900 -0.191 0.000 1.002 120 G CA 0.171 45.180 45.100 -0.153 0.000 0.702 120 G HN 0.197 nan 8.290 nan 0.000 0.515 121 L N -0.133 120.965 121.223 -0.208 0.000 2.431 121 L HA 0.711 5.051 4.340 -0.000 0.000 0.260 121 L C 1.366 178.051 176.870 -0.309 0.000 1.098 121 L CA -0.376 54.316 54.840 -0.246 0.000 0.800 121 L CB 1.057 43.004 42.059 -0.186 0.000 1.210 121 L HN 0.212 nan 8.230 nan 0.000 0.465 122 G N -0.000 108.525 108.800 -0.459 0.000 2.412 122 G HA2 0.523 4.483 3.960 -0.000 0.000 0.318 122 G HA3 0.523 4.483 3.960 -0.000 0.000 0.318 122 G C -1.141 173.740 174.900 -0.032 0.000 1.146 122 G CA -0.282 44.508 45.100 -0.518 0.000 0.882 122 G HN 0.266 nan 8.290 nan 0.000 0.501 123 V N 2.160 122.141 119.914 0.113 0.000 2.540 123 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 123 V C -0.292 175.920 176.094 0.196 0.000 1.035 123 V CA -0.544 61.834 62.300 0.131 0.000 0.873 123 V CB 1.752 33.563 31.823 -0.021 0.000 0.992 123 V HN 0.626 nan 8.190 nan 0.000 0.428 124 I N 4.661 125.322 120.570 0.151 0.000 2.347 124 I HA 0.509 4.678 4.170 -0.000 0.000 0.283 124 I C 0.611 176.734 176.117 0.010 0.000 1.058 124 I CA -0.221 61.096 61.300 0.029 0.000 1.202 124 I CB 1.310 39.313 38.000 0.004 0.000 1.386 124 I HN 0.673 nan 8.210 nan 0.000 0.475 125 A N 6.103 128.914 122.820 -0.016 0.000 2.354 125 A HA 0.459 4.779 4.320 -0.000 0.000 0.281 125 A C -0.231 177.333 177.584 -0.033 0.000 1.174 125 A CA -0.265 51.756 52.037 -0.025 0.000 0.828 125 A CB 0.033 19.011 19.000 -0.036 0.000 1.099 125 A HN 0.752 nan 8.150 nan 0.000 0.516 126 C N 3.384 122.661 119.300 -0.038 0.000 2.341 126 C HA 0.763 5.223 4.460 -0.000 0.000 0.338 126 C C 0.375 175.326 174.990 -0.064 0.000 1.257 126 C CA -0.415 58.563 59.018 -0.066 0.000 1.883 126 C CB -0.489 27.190 27.740 -0.102 0.000 2.334 126 C HN 0.788 nan 8.230 nan 0.000 0.524 127 I N 0.375 120.916 120.570 -0.048 0.000 3.074 127 I HA 1.018 5.188 4.170 -0.000 0.000 0.310 127 I C -0.296 175.833 176.117 0.021 0.000 1.153 127 I CA -0.516 60.780 61.300 -0.007 0.000 0.993 127 I CB 2.398 40.409 38.000 0.018 0.000 1.237 127 I HN 0.803 nan 8.210 nan 0.000 0.443 128 G N 2.611 111.447 108.800 0.059 0.000 2.380 128 G HA2 0.387 4.346 3.960 -0.000 0.000 0.305 128 G HA3 0.387 4.346 3.960 -0.000 0.000 0.305 128 G C -1.751 173.200 174.900 0.086 0.000 1.672 128 G CA -0.638 44.484 45.100 0.037 0.000 0.904 128 G HN 0.945 nan 8.290 nan 0.000 0.686 129 E N 1.529 121.819 120.200 0.150 0.000 2.250 129 E HA 0.546 4.896 4.350 -0.000 0.000 0.265 129 E C -0.387 176.299 176.600 0.145 0.000 1.033 129 E CA -0.530 55.958 56.400 0.147 0.000 0.888 129 E CB 1.647 31.456 29.700 0.182 0.000 1.151 129 E HN 0.462 nan 8.360 nan 0.000 0.412 130 K N 0.482 120.949 120.400 0.111 0.000 2.090 130 K HA 0.181 4.501 4.320 -0.000 0.000 0.250 130 K C 1.020 177.757 176.600 0.228 0.000 1.004 130 K CA -0.724 55.629 56.287 0.110 0.000 0.919 130 K CB 0.909 33.394 32.500 -0.025 0.000 1.045 130 K HN 0.274 nan 8.250 nan 0.000 0.471 131 L N 2.050 123.416 121.223 0.239 0.000 2.083 131 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 131 L C 1.498 178.365 176.870 -0.004 0.000 1.083 131 L CA 2.189 57.076 54.840 0.079 0.000 0.752 131 L CB -0.648 41.425 42.059 0.023 0.000 0.899 131 L HN 0.821 nan 8.230 nan 0.000 0.433 132 D N -2.186 118.219 120.400 0.007 0.000 2.350 132 D HA -0.190 4.449 4.640 -0.000 0.000 0.216 132 D C 1.608 177.907 176.300 -0.002 0.000 0.968 132 D CA 1.092 55.086 54.000 -0.010 0.000 0.894 132 D CB -0.169 40.624 40.800 -0.011 0.000 0.909 132 D HN 0.526 nan 8.370 nan 0.000 0.520 133 E N -0.411 119.801 120.200 0.021 0.000 2.216 133 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 133 E C 1.965 178.580 176.600 0.025 0.000 0.973 133 E CA -0.030 56.385 56.400 0.025 0.000 0.851 133 E CB 0.120 29.845 29.700 0.042 0.000 0.804 133 E HN 0.130 nan 8.360 nan 0.000 0.477 134 R N 1.713 122.237 120.500 0.039 0.000 2.066 134 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 134 R C 1.752 178.029 176.300 -0.038 0.000 1.131 134 R CA 1.534 57.645 56.100 0.017 0.000 0.955 134 R CB 0.065 30.350 30.300 -0.026 0.000 0.851 134 R HN 0.072 nan 8.270 nan 0.000 0.432 135 E N -0.582 119.581 120.200 -0.063 0.000 2.338 135 E HA -0.100 4.249 4.350 -0.000 0.000 0.197 135 E C 1.324 177.901 176.600 -0.039 0.000 1.007 135 E CA 0.826 57.188 56.400 -0.064 0.000 0.849 135 E CB 0.095 29.752 29.700 -0.071 0.000 0.774 135 E HN 0.470 nan 8.360 nan 0.000 0.506 136 A N 0.318 123.123 122.820 -0.025 0.000 2.251 136 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 136 A C 1.637 179.211 177.584 -0.017 0.000 1.187 136 A CA 0.650 52.676 52.037 -0.018 0.000 0.823 136 A CB -0.096 18.898 19.000 -0.011 0.000 0.846 136 A HN 0.287 nan 8.150 nan 0.000 0.486 137 G N 0.030 108.818 108.800 -0.020 0.000 2.136 137 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 137 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 137 G C 0.475 175.360 174.900 -0.026 0.000 0.989 137 G CA 0.406 45.494 45.100 -0.021 0.000 0.682 137 G HN 1.322 nan 8.290 nan 0.000 0.522 138 I N -3.036 117.520 120.570 -0.023 0.000 3.762 138 I HA 0.359 4.528 4.170 -0.000 0.000 0.333 138 I C 1.577 177.662 176.117 -0.053 0.000 1.566 138 I CA 0.298 61.576 61.300 -0.037 0.000 1.129 138 I CB -0.112 37.876 38.000 -0.020 0.000 1.218 138 I HN -0.098 nan 8.210 nan 0.000 0.456 139 T N 0.961 115.488 114.554 -0.044 0.000 2.597 139 T HA -0.268 4.081 4.350 -0.000 0.000 0.267 139 T C 1.622 176.208 174.700 -0.190 0.000 1.053 139 T CA 2.498 64.571 62.100 -0.045 0.000 1.165 139 T CB -0.201 68.667 68.868 0.000 0.000 0.863 139 T HN 0.599 nan 8.240 nan 0.000 0.427 140 E N 0.774 120.791 120.200 -0.305 0.000 2.118 140 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 140 E C 2.165 178.324 176.600 -0.734 0.000 0.992 140 E CA 1.549 57.543 56.400 -0.676 0.000 0.804 140 E CB -0.025 29.359 29.700 -0.527 0.000 0.741 140 E HN 0.525 nan 8.360 nan 0.000 0.458 141 K N -0.073 120.140 120.400 -0.313 0.000 2.062 141 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 141 K C 1.886 178.436 176.600 -0.083 0.000 1.051 141 K CA 1.404 57.612 56.287 -0.132 0.000 0.941 141 K CB -0.575 31.901 32.500 -0.040 0.000 0.719 141 K HN -0.033 nan 8.250 nan 0.000 0.440 142 V N 1.997 121.862 119.914 -0.080 0.000 2.214 142 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 142 V C 2.502 178.568 176.094 -0.046 0.000 1.051 142 V CA 2.164 64.444 62.300 -0.033 0.000 1.003 142 V CB -0.828 30.992 31.823 -0.004 0.000 0.635 142 V HN 0.453 nan 8.190 nan 0.000 0.447 143 V N -2.871 116.988 119.914 -0.091 0.000 2.720 143 V HA -0.186 3.933 4.120 -0.000 0.000 0.256 143 V C 2.276 178.348 176.094 -0.038 0.000 1.082 143 V CA 1.853 64.114 62.300 -0.066 0.000 1.101 143 V CB -1.082 30.682 31.823 -0.099 0.000 0.693 143 V HN 0.359 nan 8.190 nan 0.000 0.479 144 F N 0.898 120.682 119.950 -0.277 0.000 2.293 144 F HA 0.186 4.713 4.527 0.000 0.000 0.297 144 F C 2.513 178.103 175.800 -0.350 0.000 1.089 144 F CA 0.808 58.511 58.000 -0.495 0.000 1.377 144 F CB -0.822 38.002 39.000 -0.294 0.000 1.051 144 F HN 0.287 nan 8.300 nan 0.000 0.511 145 E N 0.098 120.313 120.200 0.024 0.000 2.031 145 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 145 E C 2.139 178.722 176.600 -0.029 0.000 0.994 145 E CA 1.346 57.759 56.400 0.023 0.000 0.800 145 E CB -0.079 29.639 29.700 0.030 0.000 0.752 145 E HN 0.475 nan 8.360 nan 0.000 0.447 146 Q N -0.367 119.404 119.800 -0.048 0.000 2.050 146 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 146 Q C 2.233 178.169 176.000 -0.107 0.000 0.980 146 Q CA 1.817 57.586 55.803 -0.056 0.000 0.840 146 Q CB -0.120 28.596 28.738 -0.036 0.000 0.898 146 Q HN 0.221 nan 8.270 nan 0.000 0.424 147 T N 0.958 115.379 114.554 -0.220 0.000 2.867 147 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 147 T C 1.668 176.178 174.700 -0.316 0.000 1.057 147 T CA 1.209 63.103 62.100 -0.343 0.000 1.136 147 T CB -0.051 68.405 68.868 -0.687 0.000 0.874 147 T HN 0.218 nan 8.240 nan 0.000 0.466 148 K N 0.965 121.213 120.400 -0.252 0.000 2.103 148 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 148 K C 2.475 179.128 176.600 0.087 0.000 1.052 148 K CA 0.885 57.205 56.287 0.055 0.000 0.945 148 K CB -0.228 32.386 32.500 0.189 0.000 0.722 148 K HN 0.251 nan 8.250 nan 0.000 0.443 149 A N 0.978 123.813 122.820 0.025 0.000 2.019 149 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 149 A C 1.951 179.540 177.584 0.008 0.000 1.164 149 A CA 1.183 53.233 52.037 0.021 0.000 0.644 149 A CB -0.383 18.618 19.000 0.003 0.000 0.805 149 A HN 0.332 nan 8.150 nan 0.000 0.449 150 I N -1.020 119.549 120.570 -0.002 0.000 2.296 150 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 150 I C 2.905 179.025 176.117 0.006 0.000 1.087 150 I CA 0.831 62.118 61.300 -0.022 0.000 1.393 150 I CB -0.248 37.732 38.000 -0.033 0.000 1.093 150 I HN 0.306 nan 8.210 nan 0.000 0.421 151 A N 0.255 123.161 122.820 0.144 0.000 1.972 151 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 151 A C 1.825 179.550 177.584 0.234 0.000 1.169 151 A CA 1.946 54.181 52.037 0.331 0.000 0.635 151 A CB -0.573 18.813 19.000 0.643 0.000 0.810 151 A HN 0.340 nan 8.150 nan 0.000 0.446 152 D N 0.094 120.597 120.400 0.172 0.000 2.263 152 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 152 D C 0.844 177.171 176.300 0.044 0.000 0.971 152 D CA 0.771 54.839 54.000 0.114 0.000 0.867 152 D CB -0.163 40.698 40.800 0.103 0.000 0.929 152 D HN 0.395 nan 8.370 nan 0.000 0.492 153 N N -0.097 118.603 118.700 0.000 0.000 2.238 153 N HA 0.051 4.791 4.740 -0.000 0.000 0.222 153 N C -0.751 174.690 175.510 -0.114 0.000 1.133 153 N CA 0.057 53.078 53.050 -0.049 0.000 0.854 153 N CB 1.944 40.398 38.487 -0.055 0.000 1.041 153 N HN -0.057 nan 8.380 nan 0.000 0.510 154 V N 1.308 121.132 119.914 -0.150 0.000 2.350 154 V HA 0.226 4.345 4.120 -0.000 0.000 0.285 154 V C 0.899 176.870 176.094 -0.205 0.000 1.014 154 V CA -0.494 61.610 62.300 -0.327 0.000 0.831 154 V CB 1.964 33.325 31.823 -0.770 0.000 1.000 154 V HN -0.034 nan 8.190 nan 0.000 0.433 155 K N 2.060 122.369 120.400 -0.153 0.000 2.314 155 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 155 K C 0.157 176.725 176.600 -0.053 0.000 1.045 155 K CA 0.548 56.798 56.287 -0.062 0.000 0.988 155 K CB 0.391 32.864 32.500 -0.045 0.000 0.783 155 K HN 0.745 nan 8.250 nan 0.000 0.484 156 D N -1.440 118.873 120.400 -0.146 0.000 2.602 156 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 156 D C -0.457 175.753 176.300 -0.151 0.000 1.325 156 D CA -0.597 53.362 54.000 -0.069 0.000 0.952 156 D CB 0.599 41.367 40.800 -0.054 0.000 1.317 156 D HN -0.038 nan 8.370 nan 0.000 0.577 157 W N 2.317 123.613 121.300 -0.006 0.000 2.905 157 W HA 0.026 4.686 4.660 0.000 0.000 0.251 157 W C 2.406 178.924 176.519 -0.001 0.000 1.305 157 W CA 0.477 57.821 57.345 -0.001 0.000 1.465 157 W CB 0.257 29.721 29.460 0.007 0.000 1.122 157 W HN 0.531 nan 8.180 nan 0.000 0.659 158 S N -0.313 115.486 115.700 0.166 0.000 2.469 158 S HA -0.115 4.354 4.470 -0.000 0.000 0.238 158 S C 1.507 176.151 174.600 0.074 0.000 0.998 158 S CA 0.931 59.198 58.200 0.112 0.000 0.957 158 S CB -0.127 63.111 63.200 0.063 0.000 0.764 158 S HN 0.041 nan 8.310 nan 0.000 0.514 159 K N 1.159 121.567 120.400 0.014 0.000 2.478 159 K HA 0.410 4.730 4.320 -0.000 0.000 0.205 159 K C -0.847 175.752 176.600 -0.001 0.000 1.033 159 K CA -0.051 56.201 56.287 -0.058 0.000 1.091 159 K CB 1.129 33.523 32.500 -0.176 0.000 0.844 159 K HN 0.276 nan 8.250 nan 0.000 0.507 160 V N 1.477 121.429 119.914 0.063 0.000 2.435 160 V HA 0.368 4.488 4.120 -0.000 0.000 0.290 160 V C -0.025 176.143 176.094 0.123 0.000 1.030 160 V CA -0.921 61.415 62.300 0.060 0.000 0.881 160 V CB 2.125 33.886 31.823 -0.102 0.000 0.983 160 V HN -0.230 nan 8.190 nan 0.000 0.445 161 V N 6.180 126.111 119.914 0.028 0.000 2.448 161 V HA 0.452 4.571 4.120 -0.000 0.000 0.295 161 V C -0.152 175.870 176.094 -0.120 0.000 1.025 161 V CA -0.497 61.688 62.300 -0.193 0.000 0.859 161 V CB 1.769 33.171 31.823 -0.702 0.000 0.988 161 V HN 0.633 nan 8.190 nan 0.000 0.431 162 L N 4.356 125.534 121.223 -0.074 0.000 2.312 162 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 162 L C 0.340 177.150 176.870 -0.100 0.000 1.070 162 L CA -0.319 54.489 54.840 -0.053 0.000 0.805 162 L CB 1.522 43.573 42.059 -0.014 0.000 1.174 162 L HN 0.727 nan 8.230 nan 0.000 0.434 163 A N 3.491 126.267 122.820 -0.074 0.000 2.310 163 A HA 0.411 4.731 4.320 -0.000 0.000 0.304 163 A C -1.302 176.261 177.584 -0.035 0.000 1.231 163 A CA -0.416 51.581 52.037 -0.067 0.000 0.799 163 A CB 0.644 19.599 19.000 -0.075 0.000 1.162 163 A HN 0.556 nan 8.150 nan 0.000 0.486 164 Y N 1.888 122.111 120.300 -0.129 0.000 2.365 164 Y HA 0.489 5.039 4.550 -0.001 0.000 0.340 164 Y C -0.093 175.741 175.900 -0.110 0.000 1.016 164 Y CA -0.450 57.595 58.100 -0.091 0.000 1.196 164 Y CB 0.816 39.245 38.460 -0.052 0.000 1.167 164 Y HN 0.676 nan 8.280 nan 0.000 0.509 165 E N 8.923 128.726 120.200 -0.661 0.000 2.761 165 E HA 0.212 4.561 4.350 -0.000 0.000 0.266 165 E C -2.788 173.376 176.600 -0.727 0.000 1.097 165 E CA -2.181 53.795 56.400 -0.708 0.000 0.773 165 E CB 1.083 30.499 29.700 -0.474 0.000 1.453 165 E HN 0.468 nan 8.360 nan 0.000 0.388 166 P HA -0.066 nan 4.420 nan 0.000 0.267 166 P C 1.135 177.976 177.300 -0.765 0.000 1.205 166 P CA 0.043 62.630 63.100 -0.855 0.000 0.765 166 P CB 1.283 32.282 31.700 -1.168 0.000 0.828 167 V N 2.263 121.922 119.914 -0.425 0.000 3.041 167 V HA -0.092 4.027 4.120 -0.000 0.000 0.260 167 V C 1.826 177.820 176.094 -0.166 0.000 1.105 167 V CA 0.631 62.787 62.300 -0.241 0.000 1.125 167 V CB -1.547 30.216 31.823 -0.101 0.000 0.730 167 V HN 0.624 nan 8.190 nan 0.000 0.479 168 W N 0.792 122.069 121.300 -0.038 0.000 2.595 168 W HA 0.326 4.986 4.660 -0.000 0.000 0.257 168 W C 1.777 178.295 176.519 -0.002 0.000 1.267 168 W CA 0.634 57.968 57.345 -0.018 0.000 1.300 168 W CB -0.726 28.732 29.460 -0.003 0.000 1.120 168 W HN 0.413 nan 8.180 nan 0.000 0.618 169 A N 0.872 123.487 122.820 -0.341 0.000 2.308 169 A HA 0.267 4.586 4.320 -0.000 0.000 0.217 169 A C 0.754 178.241 177.584 -0.162 0.000 1.216 169 A CA -0.181 51.710 52.037 -0.243 0.000 0.864 169 A CB -0.486 18.213 19.000 -0.501 0.000 0.902 169 A HN 0.179 nan 8.150 nan 0.000 0.499 170 I N 0.531 121.005 120.570 -0.161 0.000 2.322 170 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 170 I C 1.496 177.598 176.117 -0.026 0.000 1.060 170 I CA 0.560 61.800 61.300 -0.101 0.000 1.309 170 I CB 0.637 38.576 38.000 -0.101 0.000 1.415 170 I HN 0.386 nan 8.210 nan 0.000 0.492 171 G N 4.158 112.951 108.800 -0.011 0.000 2.186 171 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.266 171 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.266 171 G C 0.983 175.896 174.900 0.022 0.000 0.982 171 G CA 1.059 46.165 45.100 0.010 0.000 0.670 171 G HN 0.703 nan 8.290 nan 0.000 0.533 172 T N -3.358 111.214 114.554 0.031 0.000 3.035 172 T HA 0.398 4.748 4.350 -0.000 0.000 0.259 172 T C 2.596 177.332 174.700 0.060 0.000 1.078 172 T CA 1.812 63.944 62.100 0.054 0.000 1.132 172 T CB 0.132 69.053 68.868 0.088 0.000 0.900 172 T HN 2.144 nan 8.240 nan 0.000 0.480 173 G N 1.632 110.467 108.800 0.060 0.000 2.241 173 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 173 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 173 G C 0.249 175.210 174.900 0.102 0.000 0.998 173 G CA 0.071 45.211 45.100 0.066 0.000 0.621 173 G HN 0.607 nan 8.290 nan 0.000 0.519 174 K N 2.448 122.935 120.400 0.146 0.000 2.243 174 K HA 0.406 4.725 4.320 -0.000 0.000 0.232 174 K C 0.819 177.613 176.600 0.323 0.000 1.237 174 K CA 0.612 57.040 56.287 0.236 0.000 1.161 174 K CB 0.312 32.994 32.500 0.304 0.000 1.505 174 K HN 0.383 nan 8.250 nan 0.000 0.271 175 T N -0.434 114.261 114.554 0.235 0.000 2.913 175 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 175 T C 0.398 175.280 174.700 0.304 0.000 1.029 175 T CA -0.911 61.337 62.100 0.247 0.000 1.104 175 T CB 0.855 69.832 68.868 0.180 0.000 0.964 175 T HN 0.411 nan 8.240 nan 0.000 0.532 176 A N 3.703 126.679 122.820 0.259 0.000 2.462 176 A HA 0.495 4.814 4.320 -0.000 0.000 0.243 176 A C 1.139 178.751 177.584 0.048 0.000 1.076 176 A CA -0.045 52.134 52.037 0.237 0.000 0.773 176 A CB -0.483 18.546 19.000 0.048 0.000 1.010 176 A HN 1.223 nan 8.150 nan 0.000 0.493 177 T N 0.608 115.215 114.554 0.088 0.000 2.860 177 T HA 0.317 4.666 4.350 -0.000 0.000 0.299 177 T C -1.520 173.167 174.700 -0.021 0.000 1.045 177 T CA -0.893 61.225 62.100 0.029 0.000 1.071 177 T CB 0.541 69.433 68.868 0.040 0.000 0.985 177 T HN 0.459 nan 8.240 nan 0.000 0.537 178 P HA -0.131 nan 4.420 nan 0.000 0.218 178 P C 1.251 178.535 177.300 -0.026 0.000 1.146 178 P CA 1.187 64.265 63.100 -0.037 0.000 0.813 178 P CB 0.105 31.805 31.700 -0.001 0.000 0.778 179 Q N -0.232 119.569 119.800 0.001 0.000 2.083 179 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 179 Q C 2.527 178.545 176.000 0.029 0.000 0.969 179 Q CA 1.413 57.225 55.803 0.015 0.000 0.838 179 Q CB -0.795 27.954 28.738 0.020 0.000 0.900 179 Q HN 0.349 nan 8.270 nan 0.000 0.436 180 Q N -0.360 119.470 119.800 0.050 0.000 2.050 180 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 180 Q C 2.022 178.098 176.000 0.126 0.000 0.980 180 Q CA 1.365 57.234 55.803 0.110 0.000 0.840 180 Q CB -0.200 28.648 28.738 0.183 0.000 0.898 180 Q HN 0.446 nan 8.270 nan 0.000 0.424 181 A N 0.514 123.354 122.820 0.035 0.000 1.858 181 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 181 A C 1.989 179.551 177.584 -0.036 0.000 1.190 181 A CA 1.777 53.816 52.037 0.003 0.000 0.617 181 A CB -0.784 18.041 19.000 -0.290 0.000 0.827 181 A HN 0.337 nan 8.150 nan 0.000 0.443 182 Q N 0.167 119.919 119.800 -0.081 0.000 2.112 182 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 182 Q C 1.956 177.983 176.000 0.044 0.000 0.987 182 Q CA 2.476 58.260 55.803 -0.031 0.000 0.858 182 Q CB -0.400 28.336 28.738 -0.004 0.000 0.905 182 Q HN 0.779 nan 8.270 nan 0.000 0.420 183 E N -0.959 119.270 120.200 0.047 0.000 2.031 183 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 183 E C 1.872 178.499 176.600 0.046 0.000 0.994 183 E CA 1.662 58.092 56.400 0.050 0.000 0.800 183 E CB -0.222 29.503 29.700 0.042 0.000 0.752 183 E HN 0.334 nan 8.360 nan 0.000 0.447 184 V N 0.414 120.335 119.914 0.012 0.000 2.719 184 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 184 V C 1.883 177.960 176.094 -0.028 0.000 1.065 184 V CA 1.679 63.915 62.300 -0.108 0.000 1.086 184 V CB -0.568 30.996 31.823 -0.433 0.000 0.700 184 V HN 0.366 nan 8.190 nan 0.000 0.467 185 H N 0.653 119.673 119.070 -0.085 0.000 2.395 185 H HA -0.104 4.452 4.556 0.000 0.000 0.299 185 H C 2.264 177.596 175.328 0.007 0.000 1.070 185 H CA 1.709 57.743 56.048 -0.024 0.000 1.356 185 H CB 0.244 30.016 29.762 0.016 0.000 1.401 185 H HN 0.758 nan 8.280 nan 0.000 0.524 186 E N 1.536 121.829 120.200 0.154 0.000 2.285 186 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 186 E C 1.729 178.401 176.600 0.120 0.000 0.997 186 E CA 0.446 56.916 56.400 0.117 0.000 0.845 186 E CB 0.002 29.770 29.700 0.112 0.000 0.782 186 E HN 0.300 nan 8.360 nan 0.000 0.491 187 K N 0.184 120.670 120.400 0.143 0.000 2.057 187 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 187 K C 2.021 178.791 176.600 0.282 0.000 1.050 187 K CA 0.877 57.312 56.287 0.247 0.000 0.935 187 K CB -0.069 32.580 32.500 0.248 0.000 0.715 187 K HN 0.080 nan 8.250 nan 0.000 0.439 188 L N 1.295 122.633 121.223 0.191 0.000 2.012 188 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 188 L C 2.341 179.230 176.870 0.032 0.000 1.073 188 L CA 1.636 56.521 54.840 0.076 0.000 0.748 188 L CB -0.730 41.301 42.059 -0.048 0.000 0.891 188 L HN 0.122 nan 8.230 nan 0.000 0.431 189 R N -0.964 119.553 120.500 0.028 0.000 2.096 189 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 189 R C 2.166 178.468 176.300 0.003 0.000 1.127 189 R CA 1.366 57.466 56.100 -0.000 0.000 0.968 189 R CB -0.474 29.831 30.300 0.008 0.000 0.861 189 R HN 0.458 nan 8.270 nan 0.000 0.440 190 G N -0.596 108.227 108.800 0.037 0.000 2.394 190 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 190 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 190 G C 1.140 176.037 174.900 -0.006 0.000 1.165 190 G CA 0.395 45.509 45.100 0.023 0.000 0.784 190 G HN 0.537 nan 8.290 nan 0.000 0.535 191 W N 1.225 122.368 121.300 -0.263 0.000 2.321 191 W HA -0.099 4.560 4.660 -0.002 0.000 0.306 191 W C 2.283 178.641 176.519 -0.268 0.000 1.217 191 W CA 1.397 58.470 57.345 -0.453 0.000 1.257 191 W CB -0.197 28.673 29.460 -0.983 0.000 1.145 191 W HN 0.119 nan 8.180 nan 0.000 0.509 192 L N 0.882 122.171 121.223 0.110 0.000 2.046 192 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 192 L C 2.624 179.381 176.870 -0.188 0.000 1.077 192 L CA 2.225 57.034 54.840 -0.051 0.000 0.747 192 L CB -0.942 41.037 42.059 -0.134 0.000 0.896 192 L HN 0.108 nan 8.230 nan 0.000 0.432 193 K N -1.595 118.722 120.400 -0.139 0.000 2.228 193 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 193 K C 1.900 178.404 176.600 -0.161 0.000 1.051 193 K CA 1.587 57.791 56.287 -0.138 0.000 0.960 193 K CB -0.249 32.197 32.500 -0.090 0.000 0.743 193 K HN -0.006 nan 8.250 nan 0.000 0.458 194 T N -0.439 114.006 114.554 -0.183 0.000 3.044 194 T HA 0.045 4.395 4.350 -0.000 0.000 0.255 194 T C 0.694 175.167 174.700 -0.380 0.000 1.073 194 T CA 0.513 62.471 62.100 -0.237 0.000 1.125 194 T CB -0.065 68.683 68.868 -0.201 0.000 0.908 194 T HN 0.416 nan 8.240 nan 0.000 0.480 195 H N -0.707 117.982 119.070 -0.635 0.000 2.586 195 H HA 0.499 5.055 4.556 -0.001 0.000 0.273 195 H C 1.259 176.326 175.328 -0.435 0.000 0.997 195 H CA 0.185 55.831 56.048 -0.669 0.000 1.177 195 H CB 0.699 29.705 29.762 -1.260 0.000 1.471 195 H HN 0.214 nan 8.280 nan 0.000 0.538 196 V N -1.441 118.332 119.914 -0.236 0.000 4.491 196 V HA 0.325 4.445 4.120 -0.000 0.000 0.164 196 V C -0.053 175.947 176.094 -0.157 0.000 1.146 196 V CA 0.523 62.730 62.300 -0.155 0.000 1.322 196 V CB 0.829 32.519 31.823 -0.222 0.000 1.741 196 V HN 0.375 nan 8.190 nan 0.000 0.542 197 S N -1.600 113.986 115.700 -0.190 0.000 2.633 197 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 197 S C -0.195 174.319 174.600 -0.143 0.000 1.112 197 S CA -0.160 57.954 58.200 -0.143 0.000 0.828 197 S CB 1.154 64.292 63.200 -0.105 0.000 1.086 197 S HN 0.273 nan 8.310 nan 0.000 0.461 198 D N 1.109 121.447 120.400 -0.103 0.000 2.092 198 D HA -0.114 4.525 4.640 -0.000 0.000 0.193 198 D C 2.232 178.485 176.300 -0.078 0.000 0.994 198 D CA 1.962 55.913 54.000 -0.082 0.000 0.828 198 D CB -0.397 40.369 40.800 -0.057 0.000 0.963 198 D HN 0.747 nan 8.370 nan 0.000 0.450 199 A N 0.634 123.415 122.820 -0.065 0.000 1.940 199 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 199 A C 2.546 180.085 177.584 -0.076 0.000 1.176 199 A CA 1.162 53.169 52.037 -0.050 0.000 0.631 199 A CB -0.685 18.297 19.000 -0.030 0.000 0.814 199 A HN 0.167 nan 8.150 nan 0.000 0.446 200 V N -0.338 119.494 119.914 -0.137 0.000 2.307 200 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 200 V C 3.073 179.025 176.094 -0.236 0.000 1.045 200 V CA 1.911 64.070 62.300 -0.235 0.000 1.024 200 V CB -1.158 30.370 31.823 -0.491 0.000 0.651 200 V HN 0.618 nan 8.190 nan 0.000 0.449 201 A N -0.596 122.096 122.820 -0.213 0.000 1.940 201 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 201 A C 2.266 179.793 177.584 -0.095 0.000 1.176 201 A CA 2.119 54.062 52.037 -0.157 0.000 0.631 201 A CB -0.591 18.338 19.000 -0.119 0.000 0.814 201 A HN 0.588 nan 8.150 nan 0.000 0.446 202 Q N 0.133 119.891 119.800 -0.070 0.000 2.050 202 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 202 Q C 2.041 178.023 176.000 -0.030 0.000 0.980 202 Q CA 2.190 57.970 55.803 -0.038 0.000 0.840 202 Q CB -0.245 28.479 28.738 -0.024 0.000 0.898 202 Q HN 0.573 nan 8.270 nan 0.000 0.424 203 S N 0.351 116.032 115.700 -0.032 0.000 2.414 203 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 203 S C 0.696 175.300 174.600 0.007 0.000 1.022 203 S CA 0.719 58.917 58.200 -0.002 0.000 0.958 203 S CB 0.001 63.210 63.200 0.015 0.000 0.797 203 S HN 0.360 nan 8.310 nan 0.000 0.493 204 T N 3.599 118.141 114.554 -0.021 0.000 2.752 204 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 204 T C 0.124 174.808 174.700 -0.026 0.000 0.923 204 T CA -0.190 61.909 62.100 -0.001 0.000 1.112 204 T CB 0.365 69.211 68.868 -0.037 0.000 0.884 204 T HN 0.070 nan 8.240 nan 0.000 0.525 205 R N 2.898 123.376 120.500 -0.038 0.000 2.449 205 R HA 0.299 4.639 4.340 -0.000 0.000 0.296 205 R C -0.146 176.086 176.300 -0.114 0.000 1.047 205 R CA 0.228 56.274 56.100 -0.090 0.000 1.018 205 R CB -0.048 30.147 30.300 -0.174 0.000 0.962 205 R HN 0.600 nan 8.270 nan 0.000 0.428 206 I N 5.892 126.413 120.570 -0.082 0.000 2.410 206 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 206 I C 0.065 176.166 176.117 -0.028 0.000 1.009 206 I CA -0.744 60.485 61.300 -0.118 0.000 1.111 206 I CB 1.056 38.949 38.000 -0.178 0.000 1.262 206 I HN 0.541 nan 8.210 nan 0.000 0.443 207 I N 3.222 123.769 120.570 -0.039 0.000 2.797 207 I HA 0.585 4.755 4.170 -0.000 0.000 0.307 207 I C -1.483 174.779 176.117 0.242 0.000 1.033 207 I CA -0.890 60.441 61.300 0.052 0.000 1.071 207 I CB 2.177 40.131 38.000 -0.077 0.000 1.255 207 I HN 0.502 nan 8.210 nan 0.000 0.445 208 Y N 2.225 122.648 120.300 0.206 0.000 2.393 208 Y HA 0.818 5.368 4.550 -0.000 0.000 0.341 208 Y C -0.348 175.687 175.900 0.225 0.000 0.988 208 Y CA -0.522 57.745 58.100 0.279 0.000 1.078 208 Y CB 1.927 40.587 38.460 0.333 0.000 1.203 208 Y HN 0.866 nan 8.280 nan 0.000 0.453 209 G N 1.406 109.744 108.800 -0.770 0.000 2.563 209 G HA2 0.566 4.525 3.960 -0.000 0.000 0.302 209 G HA3 0.566 4.525 3.960 -0.000 0.000 0.302 209 G C -0.722 173.491 174.900 -1.145 0.000 1.301 209 G CA -0.794 43.878 45.100 -0.714 0.000 0.965 209 G HN 1.479 nan 8.290 nan 0.000 0.480 210 G N -0.457 107.951 108.800 -0.654 0.000 2.344 210 G HA2 0.409 4.369 3.960 -0.000 0.000 0.252 210 G HA3 0.409 4.369 3.960 -0.000 0.000 0.252 210 G C 0.254 175.094 174.900 -0.099 0.000 1.415 210 G CA 0.240 45.097 45.100 -0.406 0.000 1.224 210 G HN 1.789 nan 8.290 nan 0.000 0.616 211 S N -1.776 113.897 115.700 -0.045 0.000 3.749 211 S HA -0.209 4.260 4.470 -0.000 0.000 0.348 211 S C 0.906 175.537 174.600 0.051 0.000 1.045 211 S CA 0.697 58.911 58.200 0.023 0.000 1.051 211 S CB -1.250 61.980 63.200 0.050 0.000 0.898 211 S HN 1.741 nan 8.310 nan 0.000 0.472 212 V N 2.349 122.275 119.914 0.021 0.000 2.521 212 V HA 0.480 4.599 4.120 -0.000 0.000 0.286 212 V C 1.055 177.110 176.094 -0.065 0.000 1.034 212 V CA 0.694 62.956 62.300 -0.064 0.000 1.045 212 V CB 1.042 32.758 31.823 -0.178 0.000 0.974 212 V HN 0.696 nan 8.190 nan 0.000 0.480 213 T N 1.309 115.818 114.554 -0.075 0.000 2.864 213 T HA 0.562 4.912 4.350 -0.000 0.000 0.289 213 T C 1.131 175.796 174.700 -0.057 0.000 1.082 213 T CA -0.025 62.054 62.100 -0.035 0.000 1.009 213 T CB 1.756 70.619 68.868 -0.008 0.000 1.234 213 T HN 0.618 nan 8.240 nan 0.000 0.526 214 G N -0.673 108.115 108.800 -0.021 0.000 2.534 214 G HA2 0.198 4.158 3.960 -0.000 0.000 0.217 214 G HA3 0.198 4.158 3.960 -0.000 0.000 0.217 214 G C 1.288 176.177 174.900 -0.017 0.000 1.128 214 G CA 0.505 45.593 45.100 -0.020 0.000 0.784 214 G HN 1.039 nan 8.290 nan 0.000 0.542 215 G N 1.153 109.946 108.800 -0.013 0.000 2.394 215 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 215 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 215 G C 1.363 176.258 174.900 -0.009 0.000 1.165 215 G CA 0.892 45.990 45.100 -0.005 0.000 0.784 215 G HN 0.654 nan 8.290 nan 0.000 0.535 216 N N -0.148 118.538 118.700 -0.025 0.000 2.187 216 N HA 0.007 4.747 4.740 -0.000 0.000 0.212 216 N C 1.959 177.445 175.510 -0.040 0.000 1.152 216 N CA 0.497 53.536 53.050 -0.018 0.000 0.872 216 N CB -0.140 38.345 38.487 -0.004 0.000 1.025 216 N HN 0.410 nan 8.380 nan 0.000 0.514 217 C N 0.599 119.846 119.300 -0.089 0.000 2.464 217 C HA 0.232 4.692 4.460 -0.000 0.000 0.278 217 C C 2.247 177.290 174.990 0.089 0.000 1.375 217 C CA 0.039 58.971 59.018 -0.143 0.000 1.761 217 C CB -0.362 27.209 27.740 -0.281 0.000 1.944 217 C HN 0.166 nan 8.230 nan 0.000 0.509 218 K N 2.261 122.703 120.400 0.070 0.000 2.155 218 K HA -0.086 4.233 4.320 -0.000 0.000 0.203 218 K C 1.892 178.552 176.600 0.099 0.000 1.052 218 K CA 1.973 58.314 56.287 0.090 0.000 0.948 218 K CB -0.601 31.928 32.500 0.048 0.000 0.728 218 K HN 0.852 nan 8.250 nan 0.000 0.448 219 E N 1.388 121.635 120.200 0.080 0.000 2.028 219 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 219 E C 2.209 178.866 176.600 0.095 0.000 0.988 219 E CA 0.848 57.288 56.400 0.067 0.000 0.799 219 E CB -0.723 29.002 29.700 0.042 0.000 0.755 219 E HN 0.064 nan 8.360 nan 0.000 0.447 220 L N 0.966 122.275 121.223 0.144 0.000 2.042 220 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 220 L C 2.684 179.708 176.870 0.256 0.000 1.076 220 L CA 1.297 56.255 54.840 0.197 0.000 0.749 220 L CB -0.473 41.794 42.059 0.346 0.000 0.893 220 L HN 0.293 nan 8.230 nan 0.000 0.432 221 A N -0.415 122.642 122.820 0.395 0.000 2.067 221 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 221 A C 2.420 180.060 177.584 0.094 0.000 1.158 221 A CA 1.494 53.693 52.037 0.269 0.000 0.661 221 A CB -0.529 18.661 19.000 0.317 0.000 0.801 221 A HN 0.513 nan 8.150 nan 0.000 0.452 222 S N -0.618 115.129 115.700 0.079 0.000 2.515 222 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 222 S C 0.730 175.363 174.600 0.055 0.000 0.987 222 S CA -0.007 58.220 58.200 0.045 0.000 0.936 222 S CB -0.221 63.002 63.200 0.038 0.000 0.766 222 S HN 0.493 nan 8.310 nan 0.000 0.528 223 Q N 1.508 121.338 119.800 0.051 0.000 2.300 223 Q HA 0.110 4.450 4.340 -0.000 0.000 0.280 223 Q C 0.861 176.902 176.000 0.068 0.000 1.033 223 Q CA 0.273 56.104 55.803 0.047 0.000 0.903 223 Q CB 0.343 29.077 28.738 -0.008 0.000 1.195 223 Q HN 0.556 nan 8.270 nan 0.000 0.386 224 H N 2.712 121.784 119.070 0.003 0.000 2.390 224 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 224 H C 0.249 175.597 175.328 0.034 0.000 1.106 224 H CA 2.086 58.145 56.048 0.018 0.000 1.297 224 H CB 0.610 30.383 29.762 0.017 0.000 1.375 224 H HN 0.555 nan 8.280 nan 0.000 0.509 225 D N -0.372 119.968 120.400 -0.100 0.000 2.395 225 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 225 D C -0.375 175.959 176.300 0.056 0.000 1.110 225 D CA 0.044 53.999 54.000 -0.075 0.000 0.835 225 D CB 0.812 41.627 40.800 0.026 0.000 0.965 225 D HN 0.078 nan 8.370 nan 0.000 0.505 226 V N 2.325 122.209 119.914 -0.051 0.000 2.389 226 V HA 0.039 4.159 4.120 -0.000 0.000 0.264 226 V C 0.809 176.903 176.094 -0.000 0.000 1.049 226 V CA -0.020 62.232 62.300 -0.080 0.000 0.932 226 V CB 1.441 33.133 31.823 -0.219 0.000 1.011 226 V HN -0.004 nan 8.190 nan 0.000 0.475 227 D N 4.413 124.815 120.400 0.004 0.000 2.358 227 D HA 0.365 5.005 4.640 -0.000 0.000 0.224 227 D C 0.849 176.925 176.300 -0.373 0.000 1.123 227 D CA 0.856 54.845 54.000 -0.019 0.000 0.833 227 D CB 1.138 41.924 40.800 -0.023 0.000 0.946 227 D HN 0.786 nan 8.370 nan 0.000 0.505 228 G N 0.274 108.654 108.800 -0.699 0.000 2.325 228 G HA2 0.121 4.081 3.960 -0.000 0.000 0.285 228 G HA3 0.121 4.081 3.960 -0.000 0.000 0.285 228 G C -1.699 172.651 174.900 -0.917 0.000 1.303 228 G CA -1.078 43.244 45.100 -1.298 0.000 0.970 228 G HN 0.046 nan 8.290 nan 0.000 0.490 229 F N -1.051 118.832 119.950 -0.111 0.000 2.599 229 F HA 0.768 5.294 4.527 -0.000 0.000 0.311 229 F C -0.291 175.526 175.800 0.028 0.000 1.076 229 F CA -0.940 57.074 58.000 0.024 0.000 0.937 229 F CB 2.234 41.278 39.000 0.073 0.000 1.282 229 F HN 0.470 nan 8.300 nan 0.000 0.460 230 L N 3.386 124.725 121.223 0.193 0.000 2.337 230 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 230 L C -1.071 175.849 176.870 0.084 0.000 1.018 230 L CA -0.630 54.277 54.840 0.111 0.000 0.876 230 L CB 0.977 43.062 42.059 0.043 0.000 1.236 230 L HN 0.491 nan 8.230 nan 0.000 0.436 231 V N 5.166 125.161 119.914 0.136 0.000 2.539 231 V HA 0.863 4.982 4.120 -0.000 0.000 0.292 231 V C 0.624 176.742 176.094 0.040 0.000 1.045 231 V CA 0.571 62.929 62.300 0.097 0.000 0.945 231 V CB 1.326 33.263 31.823 0.189 0.000 0.993 231 V HN 0.774 nan 8.190 nan 0.000 0.464 232 G N 4.121 112.936 108.800 0.024 0.000 2.766 232 G HA2 0.301 4.260 3.960 -0.000 0.000 0.206 232 G HA3 0.301 4.260 3.960 -0.000 0.000 0.206 232 G C 1.202 176.117 174.900 0.024 0.000 2.072 232 G CA 0.401 45.514 45.100 0.022 0.000 0.798 232 G HN 1.243 nan 8.290 nan 0.000 0.703 233 G N 1.021 109.832 108.800 0.018 0.000 2.505 233 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 233 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 233 G C 1.933 176.837 174.900 0.007 0.000 1.145 233 G CA 1.910 47.016 45.100 0.009 0.000 0.761 233 G HN 0.864 nan 8.290 nan 0.000 0.571 234 A N 0.826 123.662 122.820 0.026 0.000 2.172 234 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 234 A C 2.563 180.189 177.584 0.070 0.000 1.154 234 A CA 2.035 54.102 52.037 0.050 0.000 0.701 234 A CB -0.406 18.636 19.000 0.069 0.000 0.789 234 A HN 0.745 nan 8.150 nan 0.000 0.465 235 S N -0.674 115.019 115.700 -0.011 0.000 2.527 235 S HA 0.135 4.605 4.470 -0.000 0.000 0.222 235 S C 1.349 175.835 174.600 -0.191 0.000 0.985 235 S CA 0.445 58.482 58.200 -0.271 0.000 0.921 235 S CB -0.437 62.427 63.200 -0.560 0.000 0.772 235 S HN 0.441 nan 8.310 nan 0.000 0.529 236 L N 0.213 121.362 121.223 -0.122 0.000 2.599 236 L HA 0.293 4.632 4.340 -0.000 0.000 0.230 236 L C 0.506 177.300 176.870 -0.127 0.000 1.141 236 L CA 0.323 55.032 54.840 -0.217 0.000 0.877 236 L CB -0.155 41.787 42.059 -0.195 0.000 1.009 236 L HN 0.168 nan 8.230 nan 0.000 0.447 237 K N -0.176 120.205 120.400 -0.032 0.000 2.281 237 K HA 0.307 4.627 4.320 -0.000 0.000 0.242 237 K C -1.546 175.095 176.600 0.069 0.000 0.971 237 K CA -1.865 54.428 56.287 0.009 0.000 0.834 237 K CB 1.389 33.903 32.500 0.024 0.000 1.181 237 K HN -0.361 nan 8.250 nan 0.000 0.435 238 P HA -0.285 nan 4.420 nan 0.000 0.218 238 P C 0.857 178.219 177.300 0.105 0.000 1.146 238 P CA 1.489 64.639 63.100 0.082 0.000 0.820 238 P CB 0.324 32.054 31.700 0.049 0.000 0.778 239 E N -1.120 119.138 120.200 0.096 0.000 2.233 239 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 239 E C 1.737 178.421 176.600 0.139 0.000 1.004 239 E CA 0.601 57.057 56.400 0.093 0.000 0.819 239 E CB -0.562 29.184 29.700 0.076 0.000 0.738 239 E HN 0.085 nan 8.360 nan 0.000 0.478 240 F N 0.424 120.390 119.950 0.026 0.000 2.202 240 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 240 F C 1.918 177.742 175.800 0.040 0.000 1.082 240 F CA 1.071 59.094 58.000 0.039 0.000 1.313 240 F CB -0.356 38.685 39.000 0.068 0.000 1.024 240 F HN -0.093 nan 8.300 nan 0.000 0.495 241 V N 0.122 120.035 119.914 -0.002 0.000 2.407 241 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 241 V C 2.164 178.206 176.094 -0.085 0.000 1.055 241 V CA 2.093 64.346 62.300 -0.080 0.000 1.049 241 V CB -0.663 31.168 31.823 0.013 0.000 0.662 241 V HN 0.257 nan 8.190 nan 0.000 0.455 242 D N 0.280 120.659 120.400 -0.036 0.000 2.097 242 D HA -0.103 4.536 4.640 -0.000 0.000 0.197 242 D C 2.103 178.374 176.300 -0.048 0.000 0.984 242 D CA 1.410 55.395 54.000 -0.025 0.000 0.826 242 D CB -0.162 40.639 40.800 0.001 0.000 0.973 242 D HN 0.398 nan 8.370 nan 0.000 0.460 243 I N 0.916 121.447 120.570 -0.065 0.000 2.335 243 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 243 I C 2.453 178.578 176.117 0.013 0.000 1.129 243 I CA 0.638 61.913 61.300 -0.041 0.000 1.402 243 I CB -0.199 37.770 38.000 -0.053 0.000 1.069 243 I HN -0.030 nan 8.210 nan 0.000 0.424 244 I N 0.966 121.424 120.570 -0.186 0.000 2.202 244 I HA -0.265 3.904 4.170 -0.000 0.000 0.242 244 I C 1.790 177.879 176.117 -0.046 0.000 1.091 244 I CA 1.387 62.584 61.300 -0.172 0.000 1.368 244 I CB -0.381 37.406 38.000 -0.355 0.000 1.058 244 I HN 0.297 nan 8.210 nan 0.000 0.410 245 N N 1.156 119.769 118.700 -0.145 0.000 2.461 245 N HA 0.052 4.791 4.740 -0.000 0.000 0.188 245 N C 1.621 176.883 175.510 -0.413 0.000 1.134 245 N CA 0.632 53.470 53.050 -0.354 0.000 0.878 245 N CB 0.140 38.538 38.487 -0.147 0.000 0.972 245 N HN 0.258 nan 8.380 nan 0.000 0.456 246 A N 0.970 123.719 122.820 -0.120 0.000 2.204 246 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 246 A C 1.465 178.969 177.584 -0.133 0.000 1.165 246 A CA 1.316 53.334 52.037 -0.030 0.000 0.671 246 A CB -0.245 18.901 19.000 0.243 0.000 0.792 246 A HN 0.177 nan 8.150 nan 0.000 0.473 247 K N 0.585 120.770 120.400 -0.359 0.000 2.745 247 K HA 0.228 4.548 4.320 -0.000 0.000 0.223 247 K C -0.340 176.306 176.600 0.077 0.000 1.057 247 K CA 0.042 56.206 56.287 -0.204 0.000 1.217 247 K CB -0.040 32.271 32.500 -0.316 0.000 0.993 247 K HN 0.551 nan 8.250 nan 0.000 0.478 248 H N 0.000 119.031 119.070 -0.064 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.024 56.048 -0.041 0.000 1.023 248 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496