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 1vpq_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMVYVGTSGF SFEDWKGVVY PEHLKPSQFL KYYWAVLGFR IVELNFTYYT DATA SEQUENCE QPSWRSFVQM LRKTPPDFYF TVKTPGSVTH VLWKEGKDPK EDMENFTRQI DATA SEQUENCE EPLIEEQRLK MTLAQFPFSF KFSRKNVEYL EKLRESYPYE LAVEFRHYSW DATA SEQUENCE DREETYEFLR NHGITFVVVD EPKLPGLFPY RPITTTDYAY FRFHGRNERW DATA SEQUENCE FEAEGEERYD YLYSEEELKT LFEDVVELSR RVKETYVFFN NCYKGQAAIN DATA SEQUENCE ALQFKKMLEE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.301 175.328 -0.045 0.000 0.993 0 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 0 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 1 M N 1.878 121.485 119.600 0.011 0.000 2.235 1 M HA 0.075 4.551 4.480 -0.007 0.000 0.336 1 M C -0.467 175.775 176.300 -0.096 0.000 1.146 1 M CA 0.585 55.829 55.300 -0.093 0.000 1.018 1 M CB 0.280 32.784 32.600 -0.160 0.000 1.694 1 M HN 0.026 nan 8.290 nan 0.000 0.451 2 V N 6.801 126.621 119.914 -0.156 0.000 2.448 2 V HA 0.355 4.471 4.120 -0.007 0.000 0.295 2 V C -1.329 174.689 176.094 -0.128 0.000 1.025 2 V CA -0.547 61.712 62.300 -0.069 0.000 0.859 2 V CB 1.216 33.043 31.823 0.006 0.000 0.988 2 V HN 0.675 nan 8.190 nan 0.000 0.431 3 Y N 3.595 123.926 120.300 0.052 0.000 2.369 3 Y HA 0.558 5.103 4.550 -0.008 0.000 0.337 3 Y C 0.130 176.030 175.900 -0.001 0.000 0.961 3 Y CA -0.630 57.531 58.100 0.101 0.000 1.186 3 Y CB 1.829 40.397 38.460 0.180 0.000 1.139 3 Y HN 0.427 nan 8.280 nan 0.000 0.494 4 V N 4.009 124.059 119.914 0.225 0.000 2.472 4 V HA 0.969 5.085 4.120 -0.007 0.000 0.290 4 V C -0.009 176.191 176.094 0.176 0.000 1.037 4 V CA 0.176 62.572 62.300 0.161 0.000 0.908 4 V CB 1.013 33.075 31.823 0.398 0.000 0.985 4 V HN 0.885 nan 8.190 nan 0.000 0.454 5 G N 4.078 112.845 108.800 -0.055 0.000 2.731 5 G HA2 0.700 4.655 3.960 -0.007 0.000 0.309 5 G HA3 0.700 4.655 3.960 -0.007 0.000 0.309 5 G C -0.556 174.404 174.900 0.102 0.000 1.273 5 G CA 0.120 45.178 45.100 -0.069 0.000 0.798 5 G HN 1.038 nan 8.290 nan 0.000 0.509 6 T N -2.294 112.470 114.554 0.350 0.000 2.926 6 T HA 0.660 5.006 4.350 -0.007 0.000 0.289 6 T C -0.255 174.764 174.700 0.532 0.000 1.054 6 T CA -0.549 61.845 62.100 0.490 0.000 1.015 6 T CB 1.672 70.884 68.868 0.573 0.000 1.167 6 T HN 0.453 nan 8.240 nan 0.000 0.526 7 S N 1.319 117.264 115.700 0.408 0.000 2.411 7 S HA 0.607 5.073 4.470 -0.007 0.000 0.304 7 S C 0.778 175.542 174.600 0.273 0.000 1.098 7 S CA 0.232 58.564 58.200 0.219 0.000 1.068 7 S CB -0.579 62.705 63.200 0.139 0.000 1.032 7 S HN 1.465 nan 8.310 nan 0.000 0.511 8 G N 2.265 111.147 108.800 0.136 0.000 2.758 8 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.686 8 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.686 8 G C -0.238 174.710 174.900 0.081 0.000 1.389 8 G CA -0.088 44.984 45.100 -0.046 0.000 0.845 8 G HN 0.964 nan 8.290 nan 0.000 0.572 9 F N -1.779 117.965 119.950 -0.343 0.000 2.876 9 F HA 0.617 5.138 4.527 -0.009 0.000 0.344 9 F C 1.172 176.685 175.800 -0.478 0.000 1.029 9 F CA 0.430 58.250 58.000 -0.299 0.000 1.154 9 F CB 0.556 39.372 39.000 -0.307 0.000 1.040 9 F HN 0.710 nan 8.300 nan 0.000 0.576 10 S N 1.557 116.362 115.700 -1.493 0.000 3.489 10 S HA 0.514 4.980 4.470 -0.007 0.000 0.227 10 S C -1.232 172.728 174.600 -1.066 0.000 1.360 10 S CA -0.308 57.275 58.200 -1.028 0.000 0.934 10 S CB -1.059 61.495 63.200 -1.075 0.000 1.410 10 S HN 0.210 nan 8.310 nan 0.000 0.483 11 F N 1.193 120.778 119.950 -0.607 0.000 2.540 11 F HA 0.490 5.010 4.527 -0.012 0.000 0.317 11 F C 1.139 176.783 175.800 -0.260 0.000 1.104 11 F CA -0.940 56.744 58.000 -0.528 0.000 0.913 11 F CB 1.543 39.927 39.000 -1.027 0.000 1.170 11 F HN 0.255 nan 8.300 nan 0.000 0.450 12 E N 0.791 121.078 120.200 0.145 0.000 2.122 12 E HA -0.113 4.233 4.350 -0.007 0.000 0.190 12 E C 1.061 177.762 176.600 0.167 0.000 0.977 12 E CA 0.894 57.413 56.400 0.200 0.000 0.820 12 E CB 0.039 29.842 29.700 0.170 0.000 0.770 12 E HN 0.717 nan 8.360 nan 0.000 0.462 13 D N 0.287 120.771 120.400 0.141 0.000 2.218 13 D HA -0.211 4.425 4.640 -0.007 0.000 0.194 13 D C 1.368 177.803 176.300 0.225 0.000 1.007 13 D CA 1.020 55.093 54.000 0.122 0.000 0.879 13 D CB -0.236 40.613 40.800 0.081 0.000 0.918 13 D HN 0.292 nan 8.370 nan 0.000 0.449 14 W N 1.252 122.509 121.300 -0.071 0.000 2.595 14 W HA 0.109 4.758 4.660 -0.018 0.000 0.257 14 W C 0.699 177.154 176.519 -0.106 0.000 1.267 14 W CA -0.136 57.094 57.345 -0.191 0.000 1.300 14 W CB -0.569 28.621 29.460 -0.451 0.000 1.120 14 W HN -0.120 nan 8.180 nan 0.000 0.618 15 K N 0.563 121.106 120.400 0.238 0.000 2.416 15 K HA 0.283 4.598 4.320 -0.007 0.000 0.283 15 K C 1.146 177.788 176.600 0.071 0.000 1.037 15 K CA 0.924 57.320 56.287 0.181 0.000 0.995 15 K CB 0.157 32.764 32.500 0.178 0.000 0.938 15 K HN 0.145 nan 8.250 nan 0.000 0.475 16 G N 1.452 110.271 108.800 0.032 0.000 2.143 16 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.248 16 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.248 16 G C 0.380 175.268 174.900 -0.019 0.000 0.991 16 G CA 0.314 45.408 45.100 -0.008 0.000 0.689 16 G HN 0.449 nan 8.290 nan 0.000 0.522 17 V N -0.941 118.955 119.914 -0.030 0.000 4.197 17 V HA 0.250 4.366 4.120 -0.007 0.000 0.176 17 V C 2.243 178.273 176.094 -0.106 0.000 1.208 17 V CA 1.293 63.543 62.300 -0.084 0.000 1.306 17 V CB 0.213 31.956 31.823 -0.132 0.000 1.585 17 V HN 0.772 nan 8.190 nan 0.000 0.552 18 V N -3.473 116.337 119.914 -0.174 0.000 3.621 18 V HA 0.366 4.481 4.120 -0.007 0.000 0.263 18 V C 0.567 176.659 176.094 -0.002 0.000 1.272 18 V CA 0.213 62.424 62.300 -0.148 0.000 1.080 18 V CB -0.330 31.302 31.823 -0.319 0.000 0.816 18 V HN 0.355 nan 8.190 nan 0.000 0.451 19 Y N 1.606 121.903 120.300 -0.006 0.000 2.334 19 Y HA 0.732 5.272 4.550 -0.016 0.000 0.328 19 Y C -2.447 173.357 175.900 -0.161 0.000 1.130 19 Y CA -3.834 54.158 58.100 -0.181 0.000 1.163 19 Y CB 0.545 38.930 38.460 -0.126 0.000 1.207 19 Y HN 0.051 nan 8.280 nan 0.000 0.471 20 P HA 0.015 nan 4.420 nan 0.000 0.269 20 P C 0.746 178.038 177.300 -0.013 0.000 1.209 20 P CA 0.062 63.145 63.100 -0.028 0.000 0.776 20 P CB 0.897 32.576 31.700 -0.035 0.000 0.876 21 E N 1.378 121.531 120.200 -0.078 0.000 2.108 21 E HA -0.237 4.109 4.350 -0.007 0.000 0.203 21 E C 0.722 177.155 176.600 -0.279 0.000 1.022 21 E CA 1.724 57.980 56.400 -0.239 0.000 0.823 21 E CB -0.255 29.160 29.700 -0.474 0.000 0.744 21 E HN 0.597 nan 8.360 nan 0.000 0.456 22 H N -0.615 118.480 119.070 0.043 0.000 2.488 22 H HA 0.155 4.725 4.556 0.022 0.000 0.294 22 H C 0.105 175.443 175.328 0.017 0.000 1.088 22 H CA -0.414 55.652 56.048 0.030 0.000 1.086 22 H CB -0.203 29.570 29.762 0.019 0.000 1.569 22 H HN 0.010 nan 8.280 nan 0.000 0.548 23 L N 2.093 123.369 121.223 0.089 0.000 2.410 23 L HA 0.065 4.401 4.340 -0.007 0.000 0.273 23 L C 0.348 177.223 176.870 0.008 0.000 1.152 23 L CA -0.004 54.860 54.840 0.041 0.000 0.855 23 L CB 0.630 42.681 42.059 -0.012 0.000 1.129 23 L HN -0.211 nan 8.230 nan 0.000 0.463 24 K N 5.620 125.965 120.400 -0.091 0.000 2.270 24 K HA 0.240 4.556 4.320 -0.007 0.000 0.276 24 K C -1.733 174.525 176.600 -0.570 0.000 1.023 24 K CA -0.880 55.276 56.287 -0.218 0.000 0.955 24 K CB 0.791 33.199 32.500 -0.153 0.000 0.975 24 K HN 0.616 nan 8.250 nan 0.000 0.471 25 P HA -0.166 nan 4.420 nan 0.000 0.219 25 P C 1.206 177.991 177.300 -0.858 0.000 1.146 25 P CA 1.262 63.398 63.100 -1.606 0.000 0.808 25 P CB 0.071 31.271 31.700 -0.833 0.000 0.779 26 S N -2.057 113.391 115.700 -0.422 0.000 2.474 26 S HA -0.119 4.347 4.470 -0.007 0.000 0.235 26 S C 1.967 176.487 174.600 -0.132 0.000 0.997 26 S CA 1.238 59.320 58.200 -0.197 0.000 0.949 26 S CB -1.338 61.781 63.200 -0.136 0.000 0.766 26 S HN 0.268 nan 8.310 nan 0.000 0.517 27 Q N -0.189 119.507 119.800 -0.174 0.000 2.219 27 Q HA 0.460 4.796 4.340 -0.007 0.000 0.209 27 Q C 1.332 177.358 176.000 0.044 0.000 0.854 27 Q CA -0.237 55.527 55.803 -0.065 0.000 0.960 27 Q CB -0.969 27.738 28.738 -0.052 0.000 1.116 27 Q HN 0.575 nan 8.270 nan 0.000 0.500 28 F N 0.426 120.323 119.950 -0.088 0.000 2.102 28 F HA -0.080 4.437 4.527 -0.016 0.000 0.298 28 F C 1.963 177.784 175.800 0.036 0.000 1.105 28 F CA 1.139 59.063 58.000 -0.128 0.000 1.239 28 F CB -0.739 38.317 39.000 0.093 0.000 0.991 28 F HN 0.407 nan 8.300 nan 0.000 0.474 29 L N 0.530 121.819 121.223 0.110 0.000 2.056 29 L HA -0.162 4.174 4.340 -0.007 0.000 0.207 29 L C 2.369 179.130 176.870 -0.181 0.000 1.078 29 L CA 1.860 56.504 54.840 -0.328 0.000 0.749 29 L CB -0.928 40.784 42.059 -0.578 0.000 0.901 29 L HN 0.072 nan 8.230 nan 0.000 0.433 30 K N -1.826 118.429 120.400 -0.242 0.000 2.057 30 K HA -0.280 4.036 4.320 -0.007 0.000 0.207 30 K C 2.284 178.428 176.600 -0.759 0.000 1.049 30 K CA 1.919 57.769 56.287 -0.730 0.000 0.931 30 K CB -0.479 31.792 32.500 -0.383 0.000 0.714 30 K HN 0.391 nan 8.250 nan 0.000 0.440 31 Y N 0.040 120.144 120.300 -0.327 0.000 2.224 31 Y HA -0.289 4.263 4.550 0.004 0.000 0.289 31 Y C 2.120 178.040 175.900 0.032 0.000 1.146 31 Y CA 1.904 59.917 58.100 -0.145 0.000 1.182 31 Y CB -0.361 38.083 38.460 -0.027 0.000 0.983 31 Y HN 0.204 nan 8.280 nan 0.000 0.524 32 Y N 0.376 120.821 120.300 0.242 0.000 2.097 32 Y HA -0.338 4.206 4.550 -0.010 0.000 0.282 32 Y C 2.371 178.443 175.900 0.288 0.000 1.152 32 Y CA 2.435 60.800 58.100 0.443 0.000 1.136 32 Y CB -0.815 37.952 38.460 0.511 0.000 0.975 32 Y HN 0.400 nan 8.280 nan 0.000 0.498 33 W N -0.921 120.502 121.300 0.204 0.000 2.539 33 W HA 0.245 4.904 4.660 -0.002 0.000 0.281 33 W C 1.915 178.413 176.519 -0.035 0.000 1.220 33 W CA 0.831 58.209 57.345 0.056 0.000 1.332 33 W CB -0.984 28.311 29.460 -0.275 0.000 1.095 33 W HN 0.158 nan 8.180 nan 0.000 0.571 34 A N 1.301 123.765 122.820 -0.593 0.000 1.930 34 A HA 0.082 4.398 4.320 -0.007 0.000 0.215 34 A C 2.149 179.522 177.584 -0.353 0.000 1.176 34 A CA 2.029 53.736 52.037 -0.550 0.000 0.632 34 A CB -0.660 17.676 19.000 -1.107 0.000 0.819 34 A HN 0.117 nan 8.150 nan 0.000 0.445 35 V N -0.588 119.033 119.914 -0.487 0.000 2.602 35 V HA 0.033 4.149 4.120 -0.007 0.000 0.235 35 V C 2.268 178.129 176.094 -0.388 0.000 1.087 35 V CA 0.832 62.816 62.300 -0.527 0.000 1.117 35 V CB -0.886 30.292 31.823 -1.075 0.000 0.820 35 V HN 0.453 nan 8.190 nan 0.000 0.490 36 L N 1.128 122.133 121.223 -0.362 0.000 2.265 36 L HA 0.097 4.433 4.340 -0.007 0.000 0.215 36 L C 1.868 178.370 176.870 -0.613 0.000 1.117 36 L CA 1.305 55.906 54.840 -0.399 0.000 0.782 36 L CB -0.878 41.020 42.059 -0.268 0.000 0.914 36 L HN 0.700 nan 8.230 nan 0.000 0.441 37 G N -0.666 107.920 108.800 -0.357 0.000 2.143 37 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.249 37 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.249 37 G C 0.054 174.902 174.900 -0.086 0.000 0.981 37 G CA -0.394 44.596 45.100 -0.183 0.000 0.665 37 G HN 0.144 nan 8.290 nan 0.000 0.528 38 F N 0.696 120.685 119.950 0.064 0.000 2.495 38 F HA 0.458 4.979 4.527 -0.010 0.000 0.365 38 F C 1.783 177.896 175.800 0.521 0.000 1.090 38 F CA -0.656 57.441 58.000 0.161 0.000 1.235 38 F CB 0.743 39.633 39.000 -0.183 0.000 1.119 38 F HN -0.077 nan 8.300 nan 0.000 0.562 39 R N 3.114 124.027 120.500 0.690 0.000 2.393 39 R HA 0.378 4.713 4.340 -0.007 0.000 0.244 39 R C -0.211 176.314 176.300 0.375 0.000 0.920 39 R CA 0.152 56.647 56.100 0.659 0.000 1.076 39 R CB 0.353 31.004 30.300 0.585 0.000 1.119 39 R HN 0.640 nan 8.270 nan 0.000 0.524 40 I N -0.681 120.116 120.570 0.378 0.000 2.908 40 I HA 0.313 4.479 4.170 -0.007 0.000 0.300 40 I C -1.808 174.605 176.117 0.494 0.000 1.385 40 I CA -0.990 60.410 61.300 0.166 0.000 1.004 40 I CB 2.716 40.871 38.000 0.259 0.000 1.309 40 I HN -0.290 nan 8.210 nan 0.000 0.449 41 V N 5.679 125.858 119.914 0.440 0.000 3.012 41 V HA 0.469 4.585 4.120 -0.007 0.000 0.307 41 V C -1.248 175.020 176.094 0.289 0.000 1.166 41 V CA -0.297 62.322 62.300 0.531 0.000 0.974 41 V CB 2.164 34.199 31.823 0.352 0.000 1.040 41 V HN 0.831 nan 8.190 nan 0.000 0.428 42 E N 5.066 125.249 120.200 -0.028 0.000 2.156 42 E HA 0.601 4.947 4.350 -0.007 0.000 0.279 42 E C -1.603 174.859 176.600 -0.231 0.000 0.965 42 E CA -0.515 55.629 56.400 -0.427 0.000 0.789 42 E CB 1.399 30.470 29.700 -1.048 0.000 1.098 42 E HN 0.656 nan 8.360 nan 0.000 0.397 43 L N 3.784 124.860 121.223 -0.245 0.000 2.333 43 L HA 0.465 4.800 4.340 -0.007 0.000 0.269 43 L C -0.409 176.163 176.870 -0.498 0.000 1.010 43 L CA -1.043 53.511 54.840 -0.476 0.000 0.818 43 L CB 1.864 43.444 42.059 -0.799 0.000 1.306 43 L HN 0.476 nan 8.230 nan 0.000 0.430 44 N N 1.506 119.832 118.700 -0.624 0.000 2.577 44 N HA 0.360 5.096 4.740 -0.007 0.000 0.275 44 N C -1.541 173.633 175.510 -0.560 0.000 1.091 44 N CA -0.385 52.388 53.050 -0.461 0.000 0.843 44 N CB 0.607 38.917 38.487 -0.295 0.000 1.295 44 N HN 0.220 nan 8.380 nan 0.000 0.530 45 F N 1.850 121.663 119.950 -0.228 0.000 2.444 45 F HA 0.356 4.879 4.527 -0.007 0.000 0.360 45 F C 1.532 177.081 175.800 -0.418 0.000 1.106 45 F CA -0.140 57.697 58.000 -0.272 0.000 1.170 45 F CB 0.899 39.807 39.000 -0.154 0.000 1.113 45 F HN 0.357 nan 8.300 nan 0.000 0.521 46 T N -0.788 113.513 114.554 -0.422 0.000 2.693 46 T HA 0.390 4.736 4.350 -0.007 0.000 0.278 46 T C -0.017 174.278 174.700 -0.674 0.000 0.994 46 T CA -0.524 61.153 62.100 -0.705 0.000 1.033 46 T CB 0.809 68.971 68.868 -1.178 0.000 1.342 46 T HN 0.342 nan 8.240 nan 0.000 0.538 47 Y N -0.084 120.084 120.300 -0.221 0.000 2.468 47 Y HA 0.262 4.807 4.550 -0.007 0.000 0.268 47 Y C 1.186 177.097 175.900 0.020 0.000 1.177 47 Y CA -0.647 57.427 58.100 -0.044 0.000 1.265 47 Y CB -0.388 38.098 38.460 0.043 0.000 1.103 47 Y HN 0.738 nan 8.280 nan 0.000 0.522 48 Y N -1.928 118.420 120.300 0.080 0.000 2.527 48 Y HA 0.440 4.985 4.550 -0.009 0.000 0.247 48 Y C 0.396 176.280 175.900 -0.028 0.000 1.138 48 Y CA -0.724 57.395 58.100 0.032 0.000 1.228 48 Y CB -0.525 37.952 38.460 0.028 0.000 1.252 48 Y HN -0.098 nan 8.280 nan 0.000 0.531 49 T N -1.043 113.340 114.554 -0.285 0.000 2.918 49 T HA 0.560 4.905 4.350 -0.007 0.000 0.286 49 T C -0.576 173.992 174.700 -0.220 0.000 1.026 49 T CA -0.789 61.153 62.100 -0.263 0.000 1.031 49 T CB 2.431 71.058 68.868 -0.403 0.000 1.046 49 T HN 0.082 nan 8.240 nan 0.000 0.479 50 Q N 1.817 121.449 119.800 -0.279 0.000 2.312 50 Q HA 0.510 4.845 4.340 -0.007 0.000 0.263 50 Q C -2.458 173.272 176.000 -0.449 0.000 0.995 50 Q CA -2.131 53.504 55.803 -0.279 0.000 0.853 50 Q CB 1.920 30.496 28.738 -0.269 0.000 1.300 50 Q HN 0.596 nan 8.270 nan 0.000 0.448 51 P HA 0.152 nan 4.420 nan 0.000 0.281 51 P C -0.329 177.032 177.300 0.102 0.000 1.264 51 P CA -0.397 62.696 63.100 -0.012 0.000 0.824 51 P CB 0.867 32.708 31.700 0.234 0.000 1.092 52 S N 0.690 116.459 115.700 0.115 0.000 2.589 52 S HA -0.010 4.455 4.470 -0.007 0.000 0.265 52 S C 1.242 175.990 174.600 0.247 0.000 1.342 52 S CA -0.734 57.562 58.200 0.158 0.000 1.005 52 S CB 0.069 63.328 63.200 0.098 0.000 0.909 52 S HN 0.731 nan 8.310 nan 0.000 0.555 53 W N 2.072 123.351 121.300 -0.036 0.000 2.355 53 W HA -0.195 4.461 4.660 -0.008 0.000 0.309 53 W C 2.625 179.082 176.519 -0.104 0.000 1.206 53 W CA 1.888 59.049 57.345 -0.306 0.000 1.284 53 W CB -0.888 28.296 29.460 -0.460 0.000 1.145 53 W HN 0.954 nan 8.180 nan 0.000 0.502 54 R N 0.849 121.296 120.500 -0.088 0.000 2.080 54 R HA -0.187 4.148 4.340 -0.007 0.000 0.236 54 R C 2.162 178.361 176.300 -0.168 0.000 1.137 54 R CA 2.475 58.476 56.100 -0.164 0.000 0.943 54 R CB -1.700 28.591 30.300 -0.014 0.000 0.846 54 R HN 0.335 nan 8.270 nan 0.000 0.431 55 S N -0.394 115.275 115.700 -0.052 0.000 2.419 55 S HA -0.033 4.433 4.470 -0.007 0.000 0.233 55 S C 1.690 176.282 174.600 -0.014 0.000 1.016 55 S CA 1.115 59.300 58.200 -0.024 0.000 0.974 55 S CB -0.381 62.837 63.200 0.029 0.000 0.786 55 S HN 0.565 nan 8.310 nan 0.000 0.492 56 F N 2.043 121.894 119.950 -0.165 0.000 2.128 56 F HA -0.030 4.492 4.527 -0.009 0.000 0.295 56 F C 2.096 177.689 175.800 -0.346 0.000 1.100 56 F CA 0.879 58.771 58.000 -0.181 0.000 1.260 56 F CB -0.447 38.497 39.000 -0.093 0.000 1.009 56 F HN -0.047 nan 8.300 nan 0.000 0.476 57 V N 0.398 119.994 119.914 -0.529 0.000 2.515 57 V HA -0.297 3.819 4.120 -0.007 0.000 0.250 57 V C 2.182 178.034 176.094 -0.402 0.000 1.058 57 V CA 2.117 64.058 62.300 -0.598 0.000 1.064 57 V CB -0.781 30.598 31.823 -0.741 0.000 0.675 57 V HN 0.401 nan 8.190 nan 0.000 0.461 58 Q N -0.939 118.678 119.800 -0.306 0.000 2.083 58 Q HA -0.122 4.214 4.340 -0.007 0.000 0.198 58 Q C 2.210 178.079 176.000 -0.218 0.000 0.969 58 Q CA 1.603 57.279 55.803 -0.213 0.000 0.838 58 Q CB -0.193 28.456 28.738 -0.148 0.000 0.900 58 Q HN 0.557 nan 8.270 nan 0.000 0.436 59 M N 0.196 119.645 119.600 -0.253 0.000 2.476 59 M HA -0.091 4.384 4.480 -0.007 0.000 0.262 59 M C 1.469 177.568 176.300 -0.334 0.000 1.079 59 M CA 0.619 55.775 55.300 -0.239 0.000 1.104 59 M CB 0.254 32.739 32.600 -0.192 0.000 1.409 59 M HN 0.186 nan 8.290 nan 0.000 0.467 60 L N -0.328 120.611 121.223 -0.473 0.000 2.156 60 L HA -0.095 4.241 4.340 -0.007 0.000 0.208 60 L C 2.544 179.242 176.870 -0.286 0.000 1.095 60 L CA 1.437 55.989 54.840 -0.480 0.000 0.770 60 L CB -0.704 41.009 42.059 -0.577 0.000 0.914 60 L HN 0.197 nan 8.230 nan 0.000 0.439 61 R N -0.083 120.278 120.500 -0.231 0.000 2.241 61 R HA -0.080 4.255 4.340 -0.007 0.000 0.224 61 R C 1.689 177.909 176.300 -0.133 0.000 1.101 61 R CA 1.429 57.434 56.100 -0.159 0.000 0.995 61 R CB -0.719 29.501 30.300 -0.133 0.000 0.870 61 R HN 0.561 nan 8.270 nan 0.000 0.463 62 K N -0.328 119.990 120.400 -0.138 0.000 2.399 62 K HA 0.197 4.513 4.320 -0.007 0.000 0.204 62 K C -0.266 176.280 176.600 -0.091 0.000 1.023 62 K CA 0.096 56.333 56.287 -0.083 0.000 1.127 62 K CB 1.240 33.714 32.500 -0.044 0.000 0.856 62 K HN 0.148 nan 8.250 nan 0.000 0.514 63 T N 3.365 117.789 114.554 -0.217 0.000 2.824 63 T HA 0.284 4.630 4.350 -0.007 0.000 0.280 63 T C -2.429 171.986 174.700 -0.474 0.000 0.995 63 T CA -1.656 60.182 62.100 -0.437 0.000 1.009 63 T CB 1.670 70.268 68.868 -0.450 0.000 0.955 63 T HN 0.004 nan 8.240 nan 0.000 0.452 64 P HA 0.198 nan 4.420 nan 0.000 0.270 64 P C -2.120 174.986 177.300 -0.322 0.000 1.223 64 P CA -1.357 61.462 63.100 -0.468 0.000 0.785 64 P CB 0.199 31.558 31.700 -0.568 0.000 0.923 65 P HA -0.165 nan 4.420 nan 0.000 0.216 65 P C 0.681 177.831 177.300 -0.249 0.000 1.150 65 P CA 1.650 64.651 63.100 -0.165 0.000 0.843 65 P CB -0.231 31.418 31.700 -0.085 0.000 0.787 66 D N -1.305 118.967 120.400 -0.213 0.000 2.690 66 D HA 0.017 4.652 4.640 -0.007 0.000 0.236 66 D C -0.642 175.486 176.300 -0.286 0.000 1.218 66 D CA -0.536 53.325 54.000 -0.232 0.000 0.829 66 D CB -1.021 39.816 40.800 0.062 0.000 1.009 66 D HN 0.086 nan 8.370 nan 0.000 0.482 67 F N 1.305 120.882 119.950 -0.623 0.000 2.493 67 F HA 0.479 5.002 4.527 -0.007 0.000 0.329 67 F C -1.423 174.126 175.800 -0.419 0.000 1.126 67 F CA -0.996 56.779 58.000 -0.376 0.000 0.937 67 F CB 1.167 39.980 39.000 -0.311 0.000 1.146 67 F HN -0.195 nan 8.300 nan 0.000 0.442 68 Y N 5.114 125.178 120.300 -0.393 0.000 2.630 68 Y HA 0.701 5.247 4.550 -0.007 0.000 0.337 68 Y C -0.709 175.115 175.900 -0.126 0.000 1.051 68 Y CA -1.201 56.781 58.100 -0.196 0.000 1.121 68 Y CB 1.714 40.005 38.460 -0.281 0.000 1.299 68 Y HN 0.484 nan 8.280 nan 0.000 0.498 69 F N -1.924 118.028 119.950 0.003 0.000 2.686 69 F HA 0.835 5.358 4.527 -0.006 0.000 0.311 69 F C -0.924 174.858 175.800 -0.030 0.000 1.128 69 F CA -1.248 56.755 58.000 0.005 0.000 0.946 69 F CB 1.163 40.225 39.000 0.104 0.000 1.336 69 F HN 0.436 nan 8.300 nan 0.000 0.457 70 T N -0.455 114.114 114.554 0.026 0.000 2.932 70 T HA 0.864 5.209 4.350 -0.007 0.000 0.289 70 T C -1.294 173.431 174.700 0.043 0.000 1.039 70 T CA -0.803 61.243 62.100 -0.090 0.000 1.024 70 T CB 1.699 70.503 68.868 -0.107 0.000 1.090 70 T HN 0.851 nan 8.240 nan 0.000 0.496 71 V N 1.359 121.298 119.914 0.043 0.000 2.760 71 V HA 0.491 4.607 4.120 -0.007 0.000 0.309 71 V C -0.143 175.950 176.094 -0.000 0.000 1.077 71 V CA -1.220 61.153 62.300 0.122 0.000 0.910 71 V CB 2.048 34.089 31.823 0.364 0.000 1.008 71 V HN 0.915 nan 8.190 nan 0.000 0.424 72 K N 2.255 122.609 120.400 -0.076 0.000 2.298 72 K HA 0.386 4.702 4.320 -0.007 0.000 0.280 72 K C 0.635 177.082 176.600 -0.255 0.000 1.032 72 K CA -0.204 55.974 56.287 -0.182 0.000 0.958 72 K CB 1.122 33.505 32.500 -0.195 0.000 0.978 72 K HN 0.976 nan 8.250 nan 0.000 0.472 73 T N 0.988 115.260 114.554 -0.470 0.000 2.795 73 T HA 0.119 4.465 4.350 -0.007 0.000 0.314 73 T C -2.223 172.130 174.700 -0.577 0.000 1.069 73 T CA -1.425 60.175 62.100 -0.834 0.000 1.071 73 T CB 0.140 68.572 68.868 -0.728 0.000 0.988 73 T HN 0.258 nan 8.240 nan 0.000 0.543 74 P HA 0.201 nan 4.420 nan 0.000 0.268 74 P C 1.278 178.451 177.300 -0.212 0.000 1.208 74 P CA -0.103 62.820 63.100 -0.296 0.000 0.777 74 P CB -0.018 31.551 31.700 -0.218 0.000 0.875 75 G N 0.914 109.633 108.800 -0.135 0.000 2.432 75 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.219 75 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.219 75 G C 1.546 176.435 174.900 -0.018 0.000 1.135 75 G CA 0.955 45.995 45.100 -0.100 0.000 0.767 75 G HN 0.586 nan 8.290 nan 0.000 0.550 76 S N 0.412 116.097 115.700 -0.026 0.000 2.370 76 S HA -0.134 4.332 4.470 -0.007 0.000 0.226 76 S C 2.251 176.873 174.600 0.037 0.000 1.033 76 S CA 1.477 59.678 58.200 0.001 0.000 1.011 76 S CB -0.579 62.621 63.200 0.000 0.000 0.852 76 S HN 0.107 nan 8.310 nan 0.000 0.457 77 V N 2.809 122.723 119.914 0.000 0.000 2.358 77 V HA -0.124 3.992 4.120 -0.007 0.000 0.246 77 V C 3.060 179.207 176.094 0.089 0.000 1.047 77 V CA 2.057 64.395 62.300 0.064 0.000 1.035 77 V CB -1.327 30.432 31.823 -0.107 0.000 0.658 77 V HN 0.896 nan 8.190 nan 0.000 0.452 78 T N -3.360 111.117 114.554 -0.129 0.000 3.051 78 T HA -0.015 4.331 4.350 -0.007 0.000 0.255 78 T C 1.431 176.089 174.700 -0.070 0.000 1.085 78 T CA 0.902 62.711 62.100 -0.486 0.000 1.109 78 T CB -0.148 68.292 68.868 -0.713 0.000 0.921 78 T HN 0.562 nan 8.240 nan 0.000 0.488 79 H N -0.862 118.253 119.070 0.074 0.000 3.170 79 H HA 0.566 5.118 4.556 -0.007 0.000 0.264 79 H C 1.353 176.595 175.328 -0.144 0.000 1.113 79 H CA 0.036 56.174 56.048 0.149 0.000 1.194 79 H CB 1.064 30.851 29.762 0.042 0.000 1.553 79 H HN 0.222 nan 8.280 nan 0.000 0.538 80 V N -0.769 119.035 119.914 -0.183 0.000 3.442 80 V HA -0.007 4.109 4.120 -0.007 0.000 0.205 80 V C 1.945 177.773 176.094 -0.443 0.000 1.320 80 V CA 0.126 62.237 62.300 -0.316 0.000 1.306 80 V CB -0.253 31.501 31.823 -0.116 0.000 1.267 80 V HN 0.109 nan 8.190 nan 0.000 0.538 81 L N 1.538 122.644 121.223 -0.195 0.000 2.079 81 L HA -0.198 4.137 4.340 -0.007 0.000 0.210 81 L C 2.681 179.476 176.870 -0.125 0.000 1.081 81 L CA 2.443 57.251 54.840 -0.055 0.000 0.752 81 L CB -0.615 41.563 42.059 0.198 0.000 0.896 81 L HN 0.729 nan 8.230 nan 0.000 0.433 82 W N 0.601 121.670 121.300 -0.385 0.000 2.425 82 W HA -0.125 4.531 4.660 -0.008 0.000 0.277 82 W C 1.707 178.130 176.519 -0.160 0.000 1.231 82 W CA 0.524 57.537 57.345 -0.554 0.000 1.248 82 W CB -0.829 28.028 29.460 -1.005 0.000 1.117 82 W HN 0.125 nan 8.180 nan 0.000 0.568 83 K N 1.012 120.902 120.400 -0.851 0.000 2.217 83 K HA -0.101 4.215 4.320 -0.007 0.000 0.202 83 K C 1.490 177.934 176.600 -0.260 0.000 1.051 83 K CA 1.573 57.472 56.287 -0.647 0.000 0.952 83 K CB -0.136 31.849 32.500 -0.858 0.000 0.736 83 K HN 0.291 nan 8.250 nan 0.000 0.453 84 E N -0.355 119.723 120.200 -0.203 0.000 2.481 84 E HA 0.082 4.428 4.350 -0.007 0.000 0.198 84 E C 0.372 176.964 176.600 -0.014 0.000 1.027 84 E CA 0.083 56.428 56.400 -0.093 0.000 0.900 84 E CB 0.823 30.470 29.700 -0.088 0.000 0.993 84 E HN 0.355 nan 8.360 nan 0.000 0.482 85 G N 2.502 111.320 108.800 0.030 0.000 2.246 85 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.273 85 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.273 85 G C -0.165 174.804 174.900 0.115 0.000 1.055 85 G CA 0.490 45.646 45.100 0.092 0.000 0.851 85 G HN 0.119 nan 8.290 nan 0.000 0.500 86 K N -0.312 120.178 120.400 0.151 0.000 2.208 86 K HA 0.451 4.767 4.320 -0.007 0.000 0.247 86 K C -0.735 175.997 176.600 0.220 0.000 0.953 86 K CA -0.988 55.385 56.287 0.144 0.000 0.837 86 K CB 1.329 33.886 32.500 0.095 0.000 1.131 86 K HN 0.101 nan 8.250 nan 0.000 0.431 87 D N 2.454 122.932 120.400 0.131 0.000 2.277 87 D HA 0.119 4.754 4.640 -0.007 0.000 0.249 87 D C -1.654 174.686 176.300 0.068 0.000 1.134 87 D CA -1.997 52.051 54.000 0.081 0.000 0.863 87 D CB 1.352 42.177 40.800 0.042 0.000 1.143 87 D HN 0.212 nan 8.370 nan 0.000 0.458 88 P HA -0.017 nan 4.420 nan 0.000 0.242 88 P C 0.967 178.271 177.300 0.008 0.000 1.197 88 P CA 0.394 63.503 63.100 0.016 0.000 0.765 88 P CB 0.088 31.750 31.700 -0.063 0.000 0.936 89 K N 1.356 121.762 120.400 0.009 0.000 2.001 89 K HA -0.212 4.104 4.320 -0.007 0.000 0.214 89 K C 1.956 178.579 176.600 0.040 0.000 1.050 89 K CA 1.723 58.023 56.287 0.022 0.000 0.934 89 K CB -1.469 31.042 32.500 0.018 0.000 0.718 89 K HN 0.217 nan 8.250 nan 0.000 0.443 90 E N 1.011 121.234 120.200 0.037 0.000 2.051 90 E HA -0.140 4.206 4.350 -0.007 0.000 0.192 90 E C 1.975 178.605 176.600 0.051 0.000 0.991 90 E CA 1.339 57.764 56.400 0.041 0.000 0.799 90 E CB -0.509 29.212 29.700 0.034 0.000 0.748 90 E HN 0.630 nan 8.360 nan 0.000 0.449 91 D N 0.146 120.573 120.400 0.044 0.000 2.123 91 D HA -0.121 4.514 4.640 -0.007 0.000 0.196 91 D C 1.826 178.167 176.300 0.068 0.000 0.992 91 D CA 0.942 54.967 54.000 0.041 0.000 0.833 91 D CB -0.061 40.748 40.800 0.015 0.000 0.954 91 D HN 0.094 nan 8.370 nan 0.000 0.455 92 M N 0.241 119.882 119.600 0.069 0.000 2.288 92 M HA -0.004 4.471 4.480 -0.007 0.000 0.266 92 M C 1.916 178.371 176.300 0.259 0.000 1.072 92 M CA 0.903 56.290 55.300 0.144 0.000 1.132 92 M CB -0.667 31.991 32.600 0.098 0.000 1.386 92 M HN 0.083 nan 8.290 nan 0.000 0.432 93 E N 0.221 120.518 120.200 0.163 0.000 2.072 93 E HA -0.172 4.173 4.350 -0.007 0.000 0.191 93 E C 1.898 178.567 176.600 0.115 0.000 0.985 93 E CA 0.872 57.353 56.400 0.134 0.000 0.801 93 E CB -0.189 29.558 29.700 0.079 0.000 0.750 93 E HN 0.532 nan 8.360 nan 0.000 0.452 94 N N 0.470 119.231 118.700 0.101 0.000 2.043 94 N HA -0.193 4.542 4.740 -0.007 0.000 0.193 94 N C 1.934 177.484 175.510 0.067 0.000 1.037 94 N CA 1.088 54.180 53.050 0.070 0.000 0.851 94 N CB -0.140 38.384 38.487 0.063 0.000 1.027 94 N HN 0.082 nan 8.380 nan 0.000 0.422 95 F N 1.984 121.907 119.950 -0.044 0.000 2.134 95 F HA -0.134 4.389 4.527 -0.008 0.000 0.299 95 F C 2.360 178.138 175.800 -0.037 0.000 1.097 95 F CA 1.548 59.493 58.000 -0.092 0.000 1.264 95 F CB -0.786 38.152 39.000 -0.104 0.000 1.001 95 F HN -0.045 nan 8.300 nan 0.000 0.479 96 T N 0.621 115.207 114.554 0.054 0.000 2.720 96 T HA -0.221 4.125 4.350 -0.007 0.000 0.268 96 T C 2.348 176.998 174.700 -0.082 0.000 1.037 96 T CA 2.291 64.421 62.100 0.049 0.000 1.144 96 T CB -0.727 68.302 68.868 0.269 0.000 0.864 96 T HN 0.443 nan 8.240 nan 0.000 0.444 97 R N 1.787 122.257 120.500 -0.050 0.000 2.083 97 R HA -0.163 4.172 4.340 -0.007 0.000 0.237 97 R C 2.346 178.573 176.300 -0.122 0.000 1.137 97 R CA 1.880 57.948 56.100 -0.053 0.000 0.951 97 R CB -1.586 28.701 30.300 -0.023 0.000 0.851 97 R HN 0.500 nan 8.270 nan 0.000 0.434 98 Q N 0.586 120.234 119.800 -0.255 0.000 2.045 98 Q HA -0.148 4.188 4.340 -0.007 0.000 0.206 98 Q C 2.248 178.043 176.000 -0.342 0.000 0.991 98 Q CA 2.101 57.653 55.803 -0.418 0.000 0.851 98 Q CB -0.525 27.723 28.738 -0.816 0.000 0.911 98 Q HN 0.883 nan 8.270 nan 0.000 0.418 99 I N -1.878 118.406 120.570 -0.475 0.000 3.793 99 I HA 0.138 4.304 4.170 -0.007 0.000 0.315 99 I C 1.824 177.895 176.117 -0.077 0.000 1.275 99 I CA 0.280 61.446 61.300 -0.224 0.000 1.214 99 I CB 0.032 37.773 38.000 -0.431 0.000 1.018 99 I HN -0.103 nan 8.210 nan 0.000 0.439 100 E N 3.048 123.196 120.200 -0.087 0.000 2.097 100 E HA -0.144 4.202 4.350 -0.007 0.000 0.196 100 E C -0.444 176.138 176.600 -0.030 0.000 1.000 100 E CA 2.104 58.462 56.400 -0.071 0.000 0.804 100 E CB -1.318 28.363 29.700 -0.031 0.000 0.740 100 E HN 0.386 nan 8.360 nan 0.000 0.454 101 P HA -0.222 nan 4.420 nan 0.000 0.218 101 P C 1.316 178.647 177.300 0.051 0.000 1.165 101 P CA 1.727 64.863 63.100 0.059 0.000 0.922 101 P CB -0.196 31.579 31.700 0.125 0.000 0.794 102 L N -2.152 119.138 121.223 0.113 0.000 2.341 102 L HA 0.032 4.368 4.340 -0.007 0.000 0.214 102 L C 2.675 179.550 176.870 0.009 0.000 1.115 102 L CA 0.442 55.366 54.840 0.141 0.000 0.820 102 L CB -0.549 41.752 42.059 0.403 0.000 0.944 102 L HN -0.114 nan 8.230 nan 0.000 0.452 103 I N -0.238 120.282 120.570 -0.083 0.000 2.202 103 I HA -0.193 3.973 4.170 -0.007 0.000 0.242 103 I C 2.500 178.536 176.117 -0.135 0.000 1.091 103 I CA 0.987 62.175 61.300 -0.188 0.000 1.368 103 I CB -0.221 37.544 38.000 -0.391 0.000 1.058 103 I HN 0.233 nan 8.210 nan 0.000 0.410 104 E N 1.077 121.215 120.200 -0.102 0.000 2.153 104 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 104 E C 1.641 178.225 176.600 -0.027 0.000 0.988 104 E CA 1.178 57.541 56.400 -0.061 0.000 0.811 104 E CB -0.217 29.458 29.700 -0.041 0.000 0.746 104 E HN 0.602 nan 8.360 nan 0.000 0.466 105 E N 0.508 120.702 120.200 -0.011 0.000 2.489 105 E HA -0.005 4.340 4.350 -0.007 0.000 0.193 105 E C -0.208 176.406 176.600 0.023 0.000 1.057 105 E CA -0.121 56.283 56.400 0.007 0.000 0.866 105 E CB 0.099 29.807 29.700 0.014 0.000 0.916 105 E HN 0.185 nan 8.360 nan 0.000 0.500 106 Q N -0.509 119.297 119.800 0.011 0.000 2.494 106 Q HA -0.268 4.068 4.340 -0.007 0.000 0.272 106 Q C 0.669 176.737 176.000 0.114 0.000 1.145 106 Q CA 0.495 56.322 55.803 0.039 0.000 0.943 106 Q CB -1.330 27.451 28.738 0.072 0.000 1.338 106 Q HN 0.372 nan 8.270 nan 0.000 0.492 107 R N -0.375 120.163 120.500 0.063 0.000 2.206 107 R HA 0.142 4.478 4.340 -0.007 0.000 0.198 107 R C 0.681 176.869 176.300 -0.186 0.000 0.986 107 R CA -0.050 56.116 56.100 0.109 0.000 1.029 107 R CB 0.278 30.744 30.300 0.277 0.000 0.966 107 R HN 0.102 nan 8.270 nan 0.000 0.487 108 L N 2.400 123.399 121.223 -0.373 0.000 2.260 108 L HA 0.177 4.513 4.340 -0.007 0.000 0.289 108 L C 0.715 177.350 176.870 -0.392 0.000 1.057 108 L CA 0.202 54.669 54.840 -0.622 0.000 0.811 108 L CB 1.055 42.832 42.059 -0.470 0.000 1.184 108 L HN -0.192 nan 8.230 nan 0.000 0.429 109 K N 4.254 124.378 120.400 -0.459 0.000 2.276 109 K HA 0.259 4.575 4.320 -0.007 0.000 0.198 109 K C -0.080 176.259 176.600 -0.436 0.000 1.052 109 K CA 0.456 56.446 56.287 -0.496 0.000 0.984 109 K CB 0.252 32.275 32.500 -0.796 0.000 0.836 109 K HN 0.659 nan 8.250 nan 0.000 0.490 110 M N -0.484 118.919 119.600 -0.328 0.000 2.523 110 M HA 0.154 4.630 4.480 -0.007 0.000 0.287 110 M C -1.827 174.441 176.300 -0.054 0.000 1.160 110 M CA 0.074 55.287 55.300 -0.145 0.000 0.902 110 M CB 2.273 34.829 32.600 -0.073 0.000 1.752 110 M HN -0.179 nan 8.290 nan 0.000 0.504 111 T N 3.601 118.163 114.554 0.013 0.000 2.824 111 T HA 0.747 5.093 4.350 -0.007 0.000 0.280 111 T C -1.514 173.089 174.700 -0.162 0.000 0.995 111 T CA -0.455 61.629 62.100 -0.028 0.000 1.009 111 T CB 1.090 69.955 68.868 -0.005 0.000 0.955 111 T HN 0.642 nan 8.240 nan 0.000 0.452 112 L N 3.376 124.457 121.223 -0.235 0.000 2.313 112 L HA 0.778 5.114 4.340 -0.007 0.000 0.283 112 L C -0.449 176.197 176.870 -0.374 0.000 1.013 112 L CA -0.561 54.064 54.840 -0.359 0.000 0.816 112 L CB 0.878 42.710 42.059 -0.378 0.000 1.236 112 L HN 0.719 nan 8.230 nan 0.000 0.419 113 A N 5.407 127.988 122.820 -0.398 0.000 2.316 113 A HA 0.506 4.822 4.320 -0.007 0.000 0.324 113 A C -0.694 176.558 177.584 -0.552 0.000 1.375 113 A CA -0.496 51.246 52.037 -0.493 0.000 0.882 113 A CB 0.387 19.162 19.000 -0.376 0.000 1.152 113 A HN 0.668 nan 8.150 nan 0.000 0.512 114 Q N 3.381 122.850 119.800 -0.551 0.000 2.325 114 Q HA 0.483 4.818 4.340 -0.007 0.000 0.262 114 Q C -1.830 173.855 176.000 -0.526 0.000 0.968 114 Q CA -0.200 55.364 55.803 -0.399 0.000 0.877 114 Q CB 0.622 29.246 28.738 -0.190 0.000 1.253 114 Q HN 0.524 nan 8.270 nan 0.000 0.448 115 F N 5.652 125.382 119.950 -0.367 0.000 2.425 115 F HA 0.499 5.022 4.527 -0.007 0.000 0.331 115 F C -1.599 174.093 175.800 -0.180 0.000 1.085 115 F CA -1.758 55.975 58.000 -0.444 0.000 1.028 115 F CB 1.153 39.753 39.000 -0.666 0.000 1.177 115 F HN 0.479 nan 8.300 nan 0.000 0.487 116 P HA 0.039 nan 4.420 nan 0.000 0.279 116 P C 0.834 178.394 177.300 0.434 0.000 1.282 116 P CA -0.201 63.027 63.100 0.213 0.000 0.788 116 P CB 0.764 32.567 31.700 0.172 0.000 1.139 117 F N 1.232 121.407 119.950 0.375 0.000 2.161 117 F HA -0.221 4.302 4.527 -0.007 0.000 0.300 117 F C 2.361 178.394 175.800 0.388 0.000 1.089 117 F CA 2.568 60.846 58.000 0.463 0.000 1.282 117 F CB -0.838 38.463 39.000 0.501 0.000 1.010 117 F HN 0.289 nan 8.300 nan 0.000 0.485 118 S N -0.642 115.310 115.700 0.420 0.000 2.474 118 S HA -0.191 4.275 4.470 -0.007 0.000 0.235 118 S C 0.874 175.614 174.600 0.233 0.000 0.997 118 S CA -0.051 58.330 58.200 0.301 0.000 0.949 118 S CB -1.256 62.215 63.200 0.452 0.000 0.766 118 S HN 0.217 nan 8.310 nan 0.000 0.517 119 F N 3.666 123.602 119.950 -0.024 0.000 2.466 119 F HA 0.452 4.975 4.527 -0.007 0.000 0.363 119 F C 0.285 176.018 175.800 -0.110 0.000 1.109 119 F CA -0.813 56.915 58.000 -0.453 0.000 1.161 119 F CB 0.180 38.864 39.000 -0.526 0.000 1.117 119 F HN -0.000 nan 8.300 nan 0.000 0.539 120 K N 5.722 125.744 120.400 -0.630 0.000 2.281 120 K HA 0.294 4.609 4.320 -0.007 0.000 0.242 120 K C -1.124 174.735 176.600 -1.234 0.000 0.971 120 K CA -1.092 54.734 56.287 -0.770 0.000 0.834 120 K CB 1.836 33.880 32.500 -0.761 0.000 1.181 120 K HN 0.467 nan 8.250 nan 0.000 0.435 121 F N 2.652 121.463 119.950 -1.899 0.000 2.557 121 F HA 0.048 4.571 4.527 -0.007 0.000 0.384 121 F C -0.019 175.127 175.800 -1.090 0.000 1.057 121 F CA 0.751 57.479 58.000 -2.120 0.000 1.169 121 F CB 0.130 38.111 39.000 -1.698 0.000 1.070 121 F HN 0.534 nan 8.300 nan 0.000 0.554 122 S N 5.743 120.622 115.700 -1.367 0.000 2.625 122 S HA 0.379 4.845 4.470 -0.007 0.000 0.271 122 S C 0.561 174.668 174.600 -0.823 0.000 1.161 122 S CA -1.110 56.597 58.200 -0.822 0.000 0.820 122 S CB 1.715 64.617 63.200 -0.497 0.000 1.137 122 S HN 0.772 nan 8.310 nan 0.000 0.470 123 R N 0.466 120.668 120.500 -0.497 0.000 2.092 123 R HA -0.046 4.289 4.340 -0.007 0.000 0.231 123 R C 2.414 178.549 176.300 -0.275 0.000 1.119 123 R CA 1.851 57.733 56.100 -0.364 0.000 0.970 123 R CB -0.938 29.240 30.300 -0.204 0.000 0.864 123 R HN 0.827 nan 8.270 nan 0.000 0.440 124 K N 0.749 121.021 120.400 -0.213 0.000 2.097 124 K HA -0.087 4.229 4.320 -0.007 0.000 0.205 124 K C 1.634 178.201 176.600 -0.055 0.000 1.050 124 K CA 1.600 57.830 56.287 -0.096 0.000 0.938 124 K CB -0.789 31.684 32.500 -0.045 0.000 0.718 124 K HN 0.268 nan 8.250 nan 0.000 0.442 125 N N 0.461 119.051 118.700 -0.184 0.000 2.270 125 N HA -0.058 4.678 4.740 -0.007 0.000 0.181 125 N C 1.814 177.287 175.510 -0.061 0.000 1.016 125 N CA 1.332 54.305 53.050 -0.128 0.000 0.870 125 N CB -0.059 38.082 38.487 -0.577 0.000 0.979 125 N HN 0.228 nan 8.380 nan 0.000 0.431 126 V N 1.263 120.998 119.914 -0.298 0.000 2.358 126 V HA -0.170 3.946 4.120 -0.007 0.000 0.246 126 V C 2.317 178.214 176.094 -0.329 0.000 1.047 126 V CA 1.441 63.469 62.300 -0.454 0.000 1.035 126 V CB -0.457 30.985 31.823 -0.635 0.000 0.658 126 V HN 0.347 nan 8.190 nan 0.000 0.452 127 E N -0.547 119.556 120.200 -0.162 0.000 2.085 127 E HA -0.309 4.037 4.350 -0.007 0.000 0.194 127 E C 2.158 178.777 176.600 0.032 0.000 0.994 127 E CA 1.917 58.292 56.400 -0.042 0.000 0.801 127 E CB -0.286 29.410 29.700 -0.006 0.000 0.743 127 E HN 0.712 nan 8.360 nan 0.000 0.453 128 Y N 0.910 121.206 120.300 -0.007 0.000 2.181 128 Y HA -0.193 4.353 4.550 -0.007 0.000 0.288 128 Y C 1.916 177.852 175.900 0.059 0.000 1.146 128 Y CA 1.608 59.753 58.100 0.075 0.000 1.164 128 Y CB -0.101 38.470 38.460 0.185 0.000 0.982 128 Y HN 0.043 nan 8.280 nan 0.000 0.515 129 L N 0.017 121.282 121.223 0.069 0.000 2.131 129 L HA -0.189 4.146 4.340 -0.007 0.000 0.210 129 L C 2.425 179.350 176.870 0.092 0.000 1.092 129 L CA 1.700 56.563 54.840 0.039 0.000 0.759 129 L CB -0.551 41.501 42.059 -0.012 0.000 0.903 129 L HN 0.225 nan 8.230 nan 0.000 0.435 130 E N 0.938 121.197 120.200 0.097 0.000 2.110 130 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 130 E C 2.022 178.613 176.600 -0.014 0.000 0.988 130 E CA 1.487 57.930 56.400 0.072 0.000 0.804 130 E CB 0.033 29.786 29.700 0.089 0.000 0.745 130 E HN 0.291 nan 8.360 nan 0.000 0.458 131 K N -0.253 120.092 120.400 -0.092 0.000 2.097 131 K HA -0.101 4.215 4.320 -0.007 0.000 0.205 131 K C 2.103 178.604 176.600 -0.164 0.000 1.050 131 K CA 1.138 57.343 56.287 -0.137 0.000 0.938 131 K CB -0.265 32.118 32.500 -0.195 0.000 0.718 131 K HN 0.148 nan 8.250 nan 0.000 0.442 132 L N 1.607 122.682 121.223 -0.247 0.000 2.017 132 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 132 L C 2.363 179.221 176.870 -0.020 0.000 1.073 132 L CA 1.682 56.429 54.840 -0.155 0.000 0.745 132 L CB -0.471 41.503 42.059 -0.141 0.000 0.894 132 L HN -0.022 nan 8.230 nan 0.000 0.432 133 R N 0.762 121.264 120.500 0.005 0.000 2.080 133 R HA -0.221 4.115 4.340 -0.007 0.000 0.236 133 R C 2.214 178.536 176.300 0.036 0.000 1.137 133 R CA 2.218 58.343 56.100 0.042 0.000 0.943 133 R CB -0.769 29.549 30.300 0.030 0.000 0.846 133 R HN 0.740 nan 8.270 nan 0.000 0.431 134 E N -0.053 120.157 120.200 0.017 0.000 2.338 134 E HA -0.119 4.226 4.350 -0.007 0.000 0.197 134 E C 1.385 177.985 176.600 0.000 0.000 1.007 134 E CA 1.225 57.628 56.400 0.005 0.000 0.849 134 E CB -0.143 29.562 29.700 0.010 0.000 0.774 134 E HN 0.482 nan 8.360 nan 0.000 0.506 135 S N -0.456 115.255 115.700 0.017 0.000 2.489 135 S HA -0.101 4.365 4.470 -0.007 0.000 0.228 135 S C 0.250 174.920 174.600 0.116 0.000 0.995 135 S CA -0.098 58.128 58.200 0.044 0.000 0.934 135 S CB -0.251 62.967 63.200 0.031 0.000 0.771 135 S HN 0.437 nan 8.310 nan 0.000 0.522 136 Y N 2.412 122.679 120.300 -0.055 0.000 2.333 136 Y HA 0.481 5.027 4.550 -0.007 0.000 0.324 136 Y C -2.709 173.105 175.900 -0.143 0.000 1.033 136 Y CA -2.240 55.826 58.100 -0.057 0.000 1.224 136 Y CB 2.066 40.535 38.460 0.016 0.000 1.120 136 Y HN -0.000 nan 8.280 nan 0.000 0.457 137 P HA 0.097 nan 4.420 nan 0.000 0.257 137 P C -1.018 175.790 177.300 -0.820 0.000 1.325 137 P CA 0.589 63.279 63.100 -0.683 0.000 0.850 137 P CB 0.143 31.414 31.700 -0.714 0.000 1.324 138 Y N -0.483 119.459 120.300 -0.595 0.000 2.654 138 Y HA 0.343 4.889 4.550 -0.007 0.000 0.327 138 Y C 1.158 177.019 175.900 -0.065 0.000 1.122 138 Y CA -1.724 56.162 58.100 -0.357 0.000 1.227 138 Y CB 0.209 38.396 38.460 -0.455 0.000 1.370 138 Y HN -0.284 nan 8.280 nan 0.000 0.528 139 E N 1.699 122.012 120.200 0.188 0.000 2.606 139 E HA 0.041 4.387 4.350 -0.007 0.000 0.248 139 E C -1.183 175.539 176.600 0.203 0.000 1.005 139 E CA 0.326 56.801 56.400 0.126 0.000 0.946 139 E CB 0.334 30.024 29.700 -0.017 0.000 0.928 139 E HN 0.365 nan 8.360 nan 0.000 0.494 140 L N 2.430 123.752 121.223 0.164 0.000 2.362 140 L HA 0.618 4.954 4.340 -0.007 0.000 0.271 140 L C -1.078 175.805 176.870 0.021 0.000 1.002 140 L CA -0.549 54.359 54.840 0.114 0.000 0.818 140 L CB 1.937 44.088 42.059 0.154 0.000 1.298 140 L HN 0.457 nan 8.230 nan 0.000 0.420 141 A N 3.979 126.740 122.820 -0.099 0.000 2.414 141 A HA 0.862 5.178 4.320 -0.007 0.000 0.306 141 A C -1.684 175.716 177.584 -0.307 0.000 1.054 141 A CA -0.550 51.365 52.037 -0.203 0.000 0.724 141 A CB 1.855 20.636 19.000 -0.365 0.000 1.267 141 A HN 0.474 nan 8.150 nan 0.000 0.418 142 V N 1.486 121.200 119.914 -0.334 0.000 2.656 142 V HA 0.541 4.657 4.120 -0.007 0.000 0.307 142 V C -0.271 175.383 176.094 -0.734 0.000 1.051 142 V CA -0.489 61.532 62.300 -0.464 0.000 0.893 142 V CB 1.785 33.356 31.823 -0.419 0.000 0.999 142 V HN 0.968 nan 8.190 nan 0.000 0.426 143 E N 3.169 122.924 120.200 -0.742 0.000 2.210 143 E HA 0.606 4.952 4.350 -0.007 0.000 0.266 143 E C -1.816 174.316 176.600 -0.779 0.000 0.883 143 E CA -0.513 55.437 56.400 -0.750 0.000 0.761 143 E CB 1.547 31.004 29.700 -0.405 0.000 1.156 143 E HN 0.480 nan 8.360 nan 0.000 0.412 144 F N 2.393 122.066 119.950 -0.461 0.000 2.458 144 F HA 0.435 4.958 4.527 -0.007 0.000 0.330 144 F C 1.309 177.056 175.800 -0.089 0.000 1.082 144 F CA -0.896 56.878 58.000 -0.376 0.000 0.995 144 F CB 1.306 39.905 39.000 -0.667 0.000 1.170 144 F HN 0.445 nan 8.300 nan 0.000 0.478 145 R N -0.380 120.356 120.500 0.394 0.000 2.225 145 R HA 0.081 4.417 4.340 -0.007 0.000 0.194 145 R C 0.143 176.841 176.300 0.664 0.000 0.957 145 R CA 0.419 56.829 56.100 0.517 0.000 1.042 145 R CB -0.043 30.584 30.300 0.545 0.000 1.004 145 R HN 0.647 nan 8.270 nan 0.000 0.509 146 H N 0.108 119.481 119.070 0.506 0.000 2.502 146 H HA -0.028 4.524 4.556 -0.007 0.000 0.327 146 H C 0.422 176.005 175.328 0.425 0.000 1.099 146 H CA -0.110 56.112 56.048 0.290 0.000 1.323 146 H CB 0.908 30.663 29.762 -0.013 0.000 1.450 146 H HN 0.204 nan 8.280 nan 0.000 0.502 147 Y N 2.832 123.029 120.300 -0.171 0.000 2.207 147 Y HA -0.272 4.274 4.550 -0.007 0.000 0.287 147 Y C 2.276 178.128 175.900 -0.080 0.000 1.156 147 Y CA 1.226 59.264 58.100 -0.104 0.000 1.182 147 Y CB -0.864 37.473 38.460 -0.206 0.000 0.979 147 Y HN 0.479 nan 8.280 nan 0.000 0.521 148 S N -1.046 114.032 115.700 -1.037 0.000 2.441 148 S HA -0.279 4.187 4.470 -0.007 0.000 0.242 148 S C 1.403 175.690 174.600 -0.522 0.000 1.018 148 S CA 1.342 59.062 58.200 -0.800 0.000 0.988 148 S CB -1.396 61.395 63.200 -0.682 0.000 0.778 148 S HN 0.717 nan 8.310 nan 0.000 0.498 149 W N 1.755 122.945 121.300 -0.185 0.000 2.770 149 W HA 0.282 4.938 4.660 -0.007 0.000 0.256 149 W C 0.802 177.278 176.519 -0.072 0.000 1.291 149 W CA -0.136 57.079 57.345 -0.216 0.000 1.396 149 W CB -0.128 29.034 29.460 -0.496 0.000 1.114 149 W HN 0.252 nan 8.180 nan 0.000 0.637 150 D N 1.644 122.137 120.400 0.155 0.000 2.688 150 D HA 0.070 4.706 4.640 -0.007 0.000 0.228 150 D C 0.296 176.611 176.300 0.026 0.000 1.116 150 D CA 0.037 54.074 54.000 0.062 0.000 1.023 150 D CB -0.363 40.242 40.800 -0.326 0.000 1.100 150 D HN 0.152 nan 8.370 nan 0.000 0.487 151 R N 0.501 121.024 120.500 0.038 0.000 2.799 151 R HA 0.415 4.751 4.340 -0.007 0.000 0.270 151 R C 0.609 176.972 176.300 0.105 0.000 1.010 151 R CA -0.867 55.201 56.100 -0.053 0.000 0.916 151 R CB 0.596 30.691 30.300 -0.342 0.000 1.228 151 R HN -0.191 nan 8.270 nan 0.000 0.469 152 E N 1.275 121.517 120.200 0.071 0.000 2.077 152 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 152 E C 0.973 177.682 176.600 0.181 0.000 0.989 152 E CA 2.042 58.533 56.400 0.152 0.000 0.800 152 E CB -0.013 29.720 29.700 0.054 0.000 0.746 152 E HN 0.737 nan 8.360 nan 0.000 0.452 153 E N -0.783 119.475 120.200 0.098 0.000 2.130 153 E HA -0.181 4.165 4.350 -0.007 0.000 0.196 153 E C 2.010 178.763 176.600 0.255 0.000 0.998 153 E CA 1.895 58.395 56.400 0.166 0.000 0.806 153 E CB -0.331 29.467 29.700 0.164 0.000 0.738 153 E HN 0.253 nan 8.360 nan 0.000 0.459 154 T N -0.344 114.327 114.554 0.195 0.000 2.777 154 T HA -0.135 4.211 4.350 -0.007 0.000 0.266 154 T C 1.297 176.039 174.700 0.069 0.000 1.040 154 T CA 1.238 63.432 62.100 0.157 0.000 1.141 154 T CB -0.345 68.502 68.868 -0.035 0.000 0.868 154 T HN 0.234 nan 8.240 nan 0.000 0.444 155 Y N 1.533 121.933 120.300 0.168 0.000 2.263 155 Y HA 0.034 4.580 4.550 -0.007 0.000 0.292 155 Y C 2.528 178.506 175.900 0.129 0.000 1.130 155 Y CA 0.532 58.690 58.100 0.097 0.000 1.179 155 Y CB -0.320 38.123 38.460 -0.029 0.000 0.998 155 Y HN 0.293 nan 8.280 nan 0.000 0.532 156 E N -0.393 119.974 120.200 0.279 0.000 2.077 156 E HA -0.232 4.114 4.350 -0.007 0.000 0.193 156 E C 1.877 178.619 176.600 0.237 0.000 0.989 156 E CA 1.424 57.949 56.400 0.210 0.000 0.800 156 E CB -0.424 29.384 29.700 0.181 0.000 0.746 156 E HN 0.459 nan 8.360 nan 0.000 0.452 157 F N 1.661 121.723 119.950 0.187 0.000 2.075 157 F HA -0.197 4.326 4.527 -0.007 0.000 0.297 157 F C 1.959 177.948 175.800 0.314 0.000 1.113 157 F CA 1.349 59.502 58.000 0.256 0.000 1.218 157 F CB -0.220 38.895 39.000 0.191 0.000 0.984 157 F HN -0.101 nan 8.300 nan 0.000 0.472 158 L N 0.072 121.442 121.223 0.245 0.000 1.989 158 L HA -0.255 4.081 4.340 -0.007 0.000 0.211 158 L C 2.717 179.622 176.870 0.058 0.000 1.071 158 L CA 1.750 56.673 54.840 0.138 0.000 0.749 158 L CB -0.826 41.377 42.059 0.239 0.000 0.890 158 L HN 0.063 nan 8.230 nan 0.000 0.431 159 R N -0.075 120.480 120.500 0.091 0.000 2.117 159 R HA -0.166 4.169 4.340 -0.007 0.000 0.243 159 R C 2.008 178.283 176.300 -0.041 0.000 1.143 159 R CA 1.486 57.614 56.100 0.047 0.000 0.968 159 R CB -0.374 29.966 30.300 0.068 0.000 0.863 159 R HN 0.430 nan 8.270 nan 0.000 0.444 160 N N -0.230 118.406 118.700 -0.108 0.000 2.459 160 N HA -0.082 4.653 4.740 -0.007 0.000 0.181 160 N C 0.514 175.683 175.510 -0.569 0.000 1.046 160 N CA 1.113 53.981 53.050 -0.303 0.000 0.904 160 N CB 0.128 38.414 38.487 -0.335 0.000 0.964 160 N HN 0.413 nan 8.380 nan 0.000 0.444 161 H N -1.673 117.235 119.070 -0.270 0.000 2.784 161 H HA 0.333 4.885 4.556 -0.007 0.000 0.273 161 H C 0.871 176.121 175.328 -0.130 0.000 1.112 161 H CA 0.240 56.132 56.048 -0.259 0.000 1.162 161 H CB 0.443 29.905 29.762 -0.501 0.000 1.586 161 H HN 0.068 nan 8.280 nan 0.000 0.548 162 G N 1.505 110.302 108.800 -0.004 0.000 2.323 162 G HA2 -0.299 3.656 3.960 -0.007 0.000 0.292 162 G HA3 -0.299 3.656 3.960 -0.007 0.000 0.292 162 G C -0.116 174.832 174.900 0.081 0.000 1.040 162 G CA 0.224 45.351 45.100 0.045 0.000 0.942 162 G HN 0.396 nan 8.290 nan 0.000 0.506 163 I N 0.930 121.549 120.570 0.081 0.000 2.331 163 I HA 0.247 4.412 4.170 -0.007 0.000 0.292 163 I C 0.881 177.077 176.117 0.131 0.000 0.998 163 I CA -0.585 60.772 61.300 0.095 0.000 1.267 163 I CB 1.480 39.531 38.000 0.084 0.000 1.386 163 I HN 0.019 nan 8.210 nan 0.000 0.476 164 T N 6.551 121.183 114.554 0.129 0.000 2.870 164 T HA 0.105 4.451 4.350 -0.007 0.000 0.300 164 T C -0.309 174.465 174.700 0.122 0.000 0.989 164 T CA 0.025 62.226 62.100 0.169 0.000 1.139 164 T CB 0.070 69.063 68.868 0.208 0.000 0.920 164 T HN 0.227 nan 8.240 nan 0.000 0.537 165 F N 5.021 124.994 119.950 0.039 0.000 2.438 165 F HA 0.390 4.913 4.527 -0.006 0.000 0.356 165 F C -0.102 175.660 175.800 -0.065 0.000 1.099 165 F CA -1.039 56.959 58.000 -0.004 0.000 1.185 165 F CB 0.471 39.546 39.000 0.125 0.000 1.115 165 F HN 0.231 nan 8.300 nan 0.000 0.526 166 V N 7.850 127.211 119.914 -0.923 0.000 2.387 166 V HA 0.095 4.210 4.120 -0.007 0.000 0.260 166 V C -0.097 175.335 176.094 -1.103 0.000 1.054 166 V CA -0.596 61.229 62.300 -0.793 0.000 0.967 166 V CB 0.503 31.950 31.823 -0.627 0.000 1.036 166 V HN 0.545 nan 8.190 nan 0.000 0.481 167 V N 6.601 126.069 119.914 -0.744 0.000 2.439 167 V HA 0.216 4.331 4.120 -0.007 0.000 0.271 167 V C 0.213 176.219 176.094 -0.146 0.000 1.040 167 V CA 0.052 62.077 62.300 -0.459 0.000 1.002 167 V CB 1.398 32.847 31.823 -0.623 0.000 1.000 167 V HN 0.597 nan 8.190 nan 0.000 0.477 168 V N 4.690 124.655 119.914 0.085 0.000 2.513 168 V HA 0.548 4.664 4.120 -0.007 0.000 0.299 168 V C -0.696 175.701 176.094 0.506 0.000 1.035 168 V CA -0.460 61.981 62.300 0.236 0.000 0.889 168 V CB 2.194 34.153 31.823 0.227 0.000 0.988 168 V HN 0.997 nan 8.190 nan 0.000 0.440 169 D N 4.509 125.233 120.400 0.539 0.000 2.349 169 D HA 0.545 5.181 4.640 -0.007 0.000 0.232 169 D C -0.393 176.104 176.300 0.330 0.000 1.071 169 D CA -0.058 54.228 54.000 0.476 0.000 0.832 169 D CB 1.257 42.305 40.800 0.414 0.000 1.086 169 D HN 0.731 nan 8.370 nan 0.000 0.504 170 E N 2.402 122.716 120.200 0.191 0.000 2.423 170 E HA 0.446 4.792 4.350 -0.007 0.000 0.269 170 E C -2.426 174.055 176.600 -0.199 0.000 0.948 170 E CA -2.529 53.847 56.400 -0.039 0.000 0.802 170 E CB 1.711 31.360 29.700 -0.085 0.000 1.339 170 E HN 0.238 nan 8.360 nan 0.000 0.445 171 P HA -0.063 nan 4.420 nan 0.000 0.266 171 P C -0.979 176.208 177.300 -0.189 0.000 1.193 171 P CA 0.229 63.118 63.100 -0.352 0.000 0.770 171 P CB 0.372 31.784 31.700 -0.480 0.000 0.836 172 K N 3.420 123.757 120.400 -0.104 0.000 2.333 172 K HA 0.331 4.647 4.320 -0.007 0.000 0.241 172 K C -0.201 176.397 176.600 -0.005 0.000 1.193 172 K CA 0.073 56.341 56.287 -0.032 0.000 1.142 172 K CB -0.586 31.904 32.500 -0.015 0.000 1.731 172 K HN 0.437 nan 8.250 nan 0.000 0.344 173 L N 0.975 122.208 121.223 0.017 0.000 2.350 173 L HA 0.487 4.822 4.340 -0.007 0.000 0.260 173 L C -2.268 174.665 176.870 0.106 0.000 1.015 173 L CA -2.590 52.302 54.840 0.086 0.000 0.821 173 L CB 1.681 43.854 42.059 0.190 0.000 1.370 173 L HN 0.086 nan 8.230 nan 0.000 0.416 174 P HA 0.115 nan 4.420 nan 0.000 0.262 174 P C 0.682 178.044 177.300 0.103 0.000 1.182 174 P CA 0.939 64.043 63.100 0.007 0.000 0.761 174 P CB 0.577 32.248 31.700 -0.048 0.000 0.795 175 G N 1.791 110.609 108.800 0.030 0.000 2.268 175 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.240 175 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.240 175 G C 0.024 175.252 174.900 0.546 0.000 1.010 175 G CA -0.311 44.944 45.100 0.259 0.000 0.618 175 G HN 0.472 nan 8.290 nan 0.000 0.516 176 L N 0.377 121.876 121.223 0.460 0.000 2.421 176 L HA 0.635 4.971 4.340 -0.007 0.000 0.263 176 L C 0.777 177.868 176.870 0.368 0.000 1.122 176 L CA -1.075 54.036 54.840 0.451 0.000 0.804 176 L CB 0.734 42.920 42.059 0.211 0.000 1.150 176 L HN 0.134 nan 8.230 nan 0.000 0.457 177 F N 4.260 124.385 119.950 0.293 0.000 2.495 177 F HA 0.261 4.784 4.527 -0.008 0.000 0.365 177 F C -1.665 174.289 175.800 0.257 0.000 1.090 177 F CA -1.437 56.742 58.000 0.298 0.000 1.235 177 F CB 0.556 39.773 39.000 0.361 0.000 1.119 177 F HN 0.232 nan 8.300 nan 0.000 0.562 178 P HA 0.018 nan 4.420 nan 0.000 0.279 178 P C -1.536 175.945 177.300 0.301 0.000 1.282 178 P CA -0.217 62.929 63.100 0.076 0.000 0.788 178 P CB 0.454 32.123 31.700 -0.052 0.000 1.139 179 Y N 1.270 121.689 120.300 0.198 0.000 2.504 179 Y HA 0.267 4.813 4.550 -0.007 0.000 0.351 179 Y C -0.095 175.968 175.900 0.270 0.000 0.988 179 Y CA -0.296 57.970 58.100 0.276 0.000 1.239 179 Y CB 0.171 38.765 38.460 0.224 0.000 1.128 179 Y HN 0.065 nan 8.280 nan 0.000 0.525 180 R N 8.026 128.558 120.500 0.055 0.000 2.310 180 R HA 0.313 4.649 4.340 -0.007 0.000 0.316 180 R C -2.979 173.291 176.300 -0.050 0.000 1.004 180 R CA -3.054 53.077 56.100 0.051 0.000 0.900 180 R CB 0.550 31.014 30.300 0.272 0.000 1.152 180 R HN 0.497 nan 8.270 nan 0.000 0.513 181 P HA 0.295 nan 4.420 nan 0.000 0.256 181 P C -0.466 176.835 177.300 0.002 0.000 1.689 181 P CA 0.041 63.073 63.100 -0.113 0.000 1.124 181 P CB 0.285 31.979 31.700 -0.011 0.000 1.766 182 I N 1.988 122.591 120.570 0.056 0.000 2.769 182 I HA 0.384 4.549 4.170 -0.007 0.000 0.298 182 I C 0.203 176.395 176.117 0.126 0.000 1.128 182 I CA -0.643 60.657 61.300 -0.001 0.000 1.031 182 I CB 2.895 40.745 38.000 -0.249 0.000 1.235 182 I HN 0.084 nan 8.210 nan 0.000 0.423 183 T N -0.824 113.778 114.554 0.080 0.000 2.823 183 T HA 0.392 4.738 4.350 -0.007 0.000 0.279 183 T C 0.388 175.163 174.700 0.125 0.000 0.998 183 T CA -0.420 61.758 62.100 0.130 0.000 0.994 183 T CB 1.585 70.509 68.868 0.093 0.000 0.960 183 T HN 0.756 nan 8.240 nan 0.000 0.448 184 T N -1.108 113.557 114.554 0.185 0.000 3.010 184 T HA 0.323 4.669 4.350 -0.007 0.000 0.257 184 T C 0.965 175.745 174.700 0.133 0.000 1.020 184 T CA 0.472 62.673 62.100 0.167 0.000 0.938 184 T CB -0.152 68.852 68.868 0.226 0.000 1.049 184 T HN 0.961 nan 8.240 nan 0.000 0.522 185 T N -0.289 114.348 114.554 0.138 0.000 2.590 185 T HA 0.444 4.790 4.350 -0.007 0.000 0.282 185 T C -0.968 173.780 174.700 0.079 0.000 0.989 185 T CA -0.063 62.114 62.100 0.129 0.000 1.091 185 T CB 1.207 70.196 68.868 0.202 0.000 1.460 185 T HN 0.039 nan 8.240 nan 0.000 0.499 186 D N -0.518 119.904 120.400 0.037 0.000 2.525 186 D HA 0.226 4.862 4.640 -0.007 0.000 0.229 186 D C -0.832 175.182 176.300 -0.477 0.000 1.202 186 D CA -0.247 53.653 54.000 -0.166 0.000 0.828 186 D CB -0.577 40.093 40.800 -0.216 0.000 1.008 186 D HN 0.536 nan 8.370 nan 0.000 0.493 187 Y N 0.054 120.414 120.300 0.101 0.000 2.524 187 Y HA 0.619 5.165 4.550 -0.007 0.000 0.347 187 Y C -0.129 175.834 175.900 0.105 0.000 1.005 187 Y CA -1.429 56.728 58.100 0.095 0.000 1.025 187 Y CB 2.164 40.733 38.460 0.182 0.000 1.275 187 Y HN 0.054 nan 8.280 nan 0.000 0.460 188 A N 1.854 124.801 122.820 0.212 0.000 2.325 188 A HA 0.769 5.085 4.320 -0.007 0.000 0.333 188 A C -2.259 175.455 177.584 0.216 0.000 1.155 188 A CA -0.646 51.491 52.037 0.166 0.000 0.814 188 A CB 0.932 20.049 19.000 0.194 0.000 1.206 188 A HN 0.668 nan 8.150 nan 0.000 0.482 189 Y N 0.965 121.237 120.300 -0.047 0.000 2.332 189 Y HA 0.614 5.160 4.550 -0.007 0.000 0.325 189 Y C -1.833 173.919 175.900 -0.246 0.000 1.054 189 Y CA -1.304 56.827 58.100 0.051 0.000 1.119 189 Y CB 1.323 39.833 38.460 0.084 0.000 1.168 189 Y HN 0.564 nan 8.280 nan 0.000 0.439 190 F N 4.802 124.740 119.950 -0.020 0.000 2.469 190 F HA 0.705 5.228 4.527 -0.007 0.000 0.332 190 F C -0.163 175.385 175.800 -0.419 0.000 1.103 190 F CA -0.800 57.038 58.000 -0.270 0.000 0.979 190 F CB 1.753 40.431 39.000 -0.536 0.000 1.137 190 F HN 0.240 nan 8.300 nan 0.000 0.463 191 R N 2.878 123.193 120.500 -0.308 0.000 2.476 191 R HA 0.516 4.852 4.340 -0.007 0.000 0.305 191 R C -1.926 174.043 176.300 -0.552 0.000 0.965 191 R CA -0.763 55.097 56.100 -0.401 0.000 0.867 191 R CB 1.741 31.954 30.300 -0.144 0.000 1.176 191 R HN 0.350 nan 8.270 nan 0.000 0.447 192 F N 2.761 122.493 119.950 -0.363 0.000 2.402 192 F HA 0.336 4.858 4.527 -0.008 0.000 0.355 192 F C 1.175 176.944 175.800 -0.051 0.000 1.123 192 F CA -0.945 56.886 58.000 -0.280 0.000 1.021 192 F CB 1.025 39.648 39.000 -0.630 0.000 1.160 192 F HN 0.475 nan 8.300 nan 0.000 0.451 193 H N 1.643 121.012 119.070 0.498 0.000 2.586 193 H HA 0.339 4.891 4.556 -0.008 0.000 0.273 193 H C 1.368 176.989 175.328 0.488 0.000 0.997 193 H CA 0.485 56.864 56.048 0.552 0.000 1.177 193 H CB 0.380 30.482 29.762 0.566 0.000 1.471 193 H HN 0.808 nan 8.280 nan 0.000 0.538 194 G N 1.590 110.636 108.800 0.411 0.000 2.782 194 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.228 194 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.228 194 G C 0.009 174.599 174.900 -0.517 0.000 1.372 194 G CA -0.472 44.484 45.100 -0.240 0.000 0.862 194 G HN 0.444 nan 8.290 nan 0.000 0.547 195 R N -0.099 119.620 120.500 -1.301 0.000 2.698 195 R HA 0.176 4.511 4.340 -0.007 0.000 0.422 195 R C 0.258 176.238 176.300 -0.534 0.000 1.073 195 R CA -0.698 54.885 56.100 -0.861 0.000 1.054 195 R CB 0.334 30.125 30.300 -0.848 0.000 1.373 195 R HN 0.476 nan 8.270 nan 0.000 0.593 196 N N 2.226 120.779 118.700 -0.245 0.000 2.414 196 N HA -0.091 4.644 4.740 -0.007 0.000 0.268 196 N C 0.558 176.090 175.510 0.037 0.000 1.286 196 N CA 0.657 53.729 53.050 0.037 0.000 0.896 196 N CB 0.755 39.308 38.487 0.109 0.000 1.093 196 N HN 0.281 nan 8.380 nan 0.000 0.480 197 E N 2.561 122.791 120.200 0.048 0.000 2.338 197 E HA -0.149 4.197 4.350 -0.007 0.000 0.197 197 E C 0.887 177.544 176.600 0.095 0.000 1.007 197 E CA 0.581 57.017 56.400 0.060 0.000 0.849 197 E CB 0.189 29.924 29.700 0.059 0.000 0.774 197 E HN 0.512 nan 8.360 nan 0.000 0.506 198 R N 0.334 120.881 120.500 0.079 0.000 2.426 198 R HA -0.019 4.317 4.340 -0.007 0.000 0.263 198 R C 1.454 177.780 176.300 0.044 0.000 0.961 198 R CA -0.266 55.872 56.100 0.063 0.000 1.086 198 R CB -0.064 30.245 30.300 0.016 0.000 1.186 198 R HN 0.350 nan 8.270 nan 0.000 0.537 199 W N 0.522 121.706 121.300 -0.193 0.000 2.290 199 W HA -0.287 4.368 4.660 -0.008 0.000 0.311 199 W C 0.034 176.301 176.519 -0.420 0.000 1.238 199 W CA 1.539 58.654 57.345 -0.384 0.000 1.255 199 W CB -0.250 28.878 29.460 -0.553 0.000 1.145 199 W HN 0.158 nan 8.180 nan 0.000 0.506 200 F N 0.625 120.616 119.950 0.069 0.000 2.743 200 F HA -0.011 4.512 4.527 -0.006 0.000 0.297 200 F C 1.928 177.673 175.800 -0.092 0.000 1.131 200 F CA 1.106 59.080 58.000 -0.043 0.000 1.426 200 F CB -0.446 38.557 39.000 0.004 0.000 1.116 200 F HN -0.192 nan 8.300 nan 0.000 0.583 201 E N 0.137 120.374 120.200 0.062 0.000 2.389 201 E HA 0.247 4.592 4.350 -0.007 0.000 0.199 201 E C 0.889 177.454 176.600 -0.059 0.000 0.978 201 E CA 0.181 56.588 56.400 0.012 0.000 0.912 201 E CB 0.025 29.741 29.700 0.028 0.000 0.907 201 E HN 0.118 nan 8.360 nan 0.000 0.494 202 A N 1.436 124.181 122.820 -0.126 0.000 2.388 202 A HA 0.131 4.447 4.320 -0.007 0.000 0.257 202 A C -0.145 177.339 177.584 -0.166 0.000 1.095 202 A CA -0.245 51.699 52.037 -0.155 0.000 0.791 202 A CB 0.167 19.041 19.000 -0.210 0.000 1.029 202 A HN 0.029 nan 8.150 nan 0.000 0.489 203 E N 1.594 121.725 120.200 -0.115 0.000 2.104 203 E HA 0.376 4.722 4.350 -0.007 0.000 0.278 203 E C 1.211 177.768 176.600 -0.072 0.000 1.127 203 E CA 0.856 57.208 56.400 -0.080 0.000 0.897 203 E CB 0.262 29.938 29.700 -0.040 0.000 1.043 203 E HN 1.142 nan 8.360 nan 0.000 0.410 204 G N 4.481 113.234 108.800 -0.078 0.000 2.565 204 G HA2 -0.427 3.529 3.960 -0.007 0.000 0.295 204 G HA3 -0.427 3.529 3.960 -0.007 0.000 0.295 204 G C 0.704 175.613 174.900 0.015 0.000 1.165 204 G CA 0.479 45.568 45.100 -0.019 0.000 0.977 204 G HN 0.623 nan 8.290 nan 0.000 0.546 205 E N 1.204 121.485 120.200 0.134 0.000 2.476 205 E HA 0.231 4.576 4.350 -0.007 0.000 0.191 205 E C 2.007 178.671 176.600 0.105 0.000 1.064 205 E CA 0.795 57.364 56.400 0.282 0.000 0.866 205 E CB -0.140 29.765 29.700 0.341 0.000 0.952 205 E HN 0.634 nan 8.360 nan 0.000 0.492 206 E N 0.329 120.463 120.200 -0.110 0.000 2.268 206 E HA -0.194 4.152 4.350 -0.007 0.000 0.195 206 E C 1.887 178.296 176.600 -0.319 0.000 0.995 206 E CA 0.351 56.510 56.400 -0.400 0.000 0.836 206 E CB -0.021 29.515 29.700 -0.274 0.000 0.763 206 E HN 0.219 nan 8.360 nan 0.000 0.491 207 R N 0.647 120.957 120.500 -0.317 0.000 2.105 207 R HA -0.176 4.160 4.340 -0.007 0.000 0.239 207 R C 0.950 177.005 176.300 -0.408 0.000 1.135 207 R CA 1.384 57.175 56.100 -0.514 0.000 0.967 207 R CB -0.101 29.615 30.300 -0.972 0.000 0.861 207 R HN 0.225 nan 8.270 nan 0.000 0.442 208 Y N 0.384 120.659 120.300 -0.043 0.000 2.470 208 Y HA 0.138 4.683 4.550 -0.008 0.000 0.284 208 Y C -0.103 175.886 175.900 0.147 0.000 1.188 208 Y CA -0.561 57.624 58.100 0.140 0.000 1.269 208 Y CB 0.028 38.601 38.460 0.187 0.000 1.094 208 Y HN 0.022 nan 8.280 nan 0.000 0.518 209 D N 0.992 121.429 120.400 0.062 0.000 2.398 209 D HA 0.014 4.650 4.640 -0.007 0.000 0.250 209 D C -1.185 175.231 176.300 0.194 0.000 1.287 209 D CA 0.640 54.654 54.000 0.023 0.000 0.992 209 D CB -0.516 40.046 40.800 -0.396 0.000 1.071 209 D HN 0.271 nan 8.370 nan 0.000 0.514 210 Y N 2.855 123.211 120.300 0.094 0.000 2.521 210 Y HA 0.394 4.941 4.550 -0.006 0.000 0.328 210 Y C -2.116 173.801 175.900 0.028 0.000 1.151 210 Y CA -1.263 56.849 58.100 0.019 0.000 1.054 210 Y CB 1.116 39.549 38.460 -0.046 0.000 1.338 210 Y HN 0.185 nan 8.280 nan 0.000 0.453 211 L N 6.558 127.479 121.223 -0.503 0.000 2.377 211 L HA 0.518 4.853 4.340 -0.007 0.000 0.270 211 L C -1.693 174.963 176.870 -0.357 0.000 0.991 211 L CA -0.480 54.215 54.840 -0.241 0.000 0.851 211 L CB 0.319 42.285 42.059 -0.156 0.000 1.218 211 L HN 0.602 nan 8.230 nan 0.000 0.420 212 Y N 2.458 122.786 120.300 0.047 0.000 2.811 212 Y HA 0.131 4.676 4.550 -0.008 0.000 0.334 212 Y C 1.369 177.280 175.900 0.020 0.000 1.247 212 Y CA 0.926 59.116 58.100 0.149 0.000 1.526 212 Y CB 0.522 39.139 38.460 0.261 0.000 1.284 212 Y HN 0.743 nan 8.280 nan 0.000 0.586 213 S N 1.450 117.254 115.700 0.172 0.000 2.593 213 S HA 0.266 4.731 4.470 -0.007 0.000 0.269 213 S C 1.269 175.936 174.600 0.111 0.000 1.334 213 S CA -0.348 57.907 58.200 0.091 0.000 1.015 213 S CB 1.364 64.602 63.200 0.063 0.000 0.912 213 S HN 0.813 nan 8.310 nan 0.000 0.541 214 E N 1.242 121.474 120.200 0.054 0.000 2.160 214 E HA -0.163 4.183 4.350 -0.007 0.000 0.195 214 E C 1.798 178.419 176.600 0.034 0.000 0.991 214 E CA 1.714 58.132 56.400 0.031 0.000 0.810 214 E CB -1.013 28.684 29.700 -0.004 0.000 0.742 214 E HN 0.828 nan 8.360 nan 0.000 0.466 215 E N 0.466 120.690 120.200 0.041 0.000 2.051 215 E HA -0.205 4.141 4.350 -0.007 0.000 0.192 215 E C 2.219 178.853 176.600 0.055 0.000 0.991 215 E CA 1.623 58.047 56.400 0.040 0.000 0.799 215 E CB -0.222 29.500 29.700 0.038 0.000 0.748 215 E HN 0.939 nan 8.360 nan 0.000 0.449 216 E N 1.031 121.284 120.200 0.089 0.000 2.152 216 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 216 E C 2.424 179.047 176.600 0.039 0.000 0.983 216 E CA 0.499 56.955 56.400 0.093 0.000 0.818 216 E CB -0.526 29.295 29.700 0.202 0.000 0.758 216 E HN 0.174 nan 8.360 nan 0.000 0.467 217 L N 1.204 122.470 121.223 0.072 0.000 2.042 217 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 217 L C 3.125 180.079 176.870 0.140 0.000 1.076 217 L CA 2.273 57.168 54.840 0.091 0.000 0.749 217 L CB -0.911 41.240 42.059 0.153 0.000 0.893 217 L HN 0.283 nan 8.230 nan 0.000 0.432 218 K N 0.295 120.741 120.400 0.076 0.000 2.057 218 K HA -0.213 4.103 4.320 -0.007 0.000 0.207 218 K C 2.141 178.828 176.600 0.144 0.000 1.049 218 K CA 2.129 58.468 56.287 0.087 0.000 0.931 218 K CB -1.899 30.620 32.500 0.030 0.000 0.714 218 K HN 0.621 nan 8.250 nan 0.000 0.440 219 T N -0.286 114.316 114.554 0.080 0.000 2.746 219 T HA -0.066 4.280 4.350 -0.007 0.000 0.267 219 T C 2.146 176.882 174.700 0.060 0.000 1.039 219 T CA 1.396 63.530 62.100 0.056 0.000 1.142 219 T CB -0.378 68.494 68.868 0.007 0.000 0.866 219 T HN 0.347 nan 8.240 nan 0.000 0.444 220 L N -0.520 120.714 121.223 0.018 0.000 2.056 220 L HA 0.106 4.442 4.340 -0.007 0.000 0.207 220 L C 2.500 179.515 176.870 0.243 0.000 1.078 220 L CA 1.463 56.319 54.840 0.027 0.000 0.749 220 L CB -0.709 41.162 42.059 -0.313 0.000 0.901 220 L HN 0.196 nan 8.230 nan 0.000 0.433 221 F N 1.676 121.728 119.950 0.169 0.000 2.102 221 F HA -0.255 4.268 4.527 -0.007 0.000 0.298 221 F C 2.681 178.484 175.800 0.006 0.000 1.105 221 F CA 2.083 60.116 58.000 0.055 0.000 1.239 221 F CB -0.535 38.330 39.000 -0.225 0.000 0.991 221 F HN 0.118 nan 8.300 nan 0.000 0.474 222 E N 0.176 120.377 120.200 0.002 0.000 2.153 222 E HA -0.214 4.132 4.350 -0.007 0.000 0.194 222 E C 1.749 178.301 176.600 -0.081 0.000 0.988 222 E CA 1.703 58.046 56.400 -0.096 0.000 0.811 222 E CB -1.129 28.602 29.700 0.052 0.000 0.746 222 E HN 0.555 nan 8.360 nan 0.000 0.466 223 D N 0.018 120.446 120.400 0.047 0.000 2.097 223 D HA -0.090 4.546 4.640 -0.007 0.000 0.197 223 D C 2.134 178.489 176.300 0.091 0.000 0.984 223 D CA 1.427 55.516 54.000 0.150 0.000 0.826 223 D CB -0.336 40.692 40.800 0.380 0.000 0.973 223 D HN 0.320 nan 8.370 nan 0.000 0.460 224 V N 1.432 121.302 119.914 -0.073 0.000 2.332 224 V HA -0.227 3.889 4.120 -0.007 0.000 0.248 224 V C 2.743 178.718 176.094 -0.199 0.000 1.055 224 V CA 1.829 63.958 62.300 -0.285 0.000 1.038 224 V CB -0.628 30.983 31.823 -0.354 0.000 0.651 224 V HN 0.186 nan 8.190 nan 0.000 0.450 225 V N -1.034 118.666 119.914 -0.355 0.000 2.453 225 V HA -0.076 4.040 4.120 -0.007 0.000 0.247 225 V C 2.524 178.518 176.094 -0.166 0.000 1.048 225 V CA 2.107 64.212 62.300 -0.324 0.000 1.049 225 V CB -1.172 30.350 31.823 -0.503 0.000 0.672 225 V HN 0.569 nan 8.190 nan 0.000 0.457 226 E N 0.957 121.091 120.200 -0.111 0.000 2.051 226 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 226 E C 2.008 178.600 176.600 -0.014 0.000 0.991 226 E CA 1.911 58.282 56.400 -0.049 0.000 0.799 226 E CB -0.850 28.847 29.700 -0.004 0.000 0.748 226 E HN 0.612 nan 8.360 nan 0.000 0.449 227 L N 1.554 122.812 121.223 0.058 0.000 2.056 227 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 227 L C 2.939 179.842 176.870 0.054 0.000 1.078 227 L CA 2.189 57.092 54.840 0.104 0.000 0.749 227 L CB -0.458 41.762 42.059 0.269 0.000 0.901 227 L HN 0.511 nan 8.230 nan 0.000 0.433 228 S N -0.454 115.266 115.700 0.035 0.000 2.420 228 S HA -0.266 4.200 4.470 -0.007 0.000 0.237 228 S C 2.093 176.648 174.600 -0.076 0.000 1.023 228 S CA 1.145 59.354 58.200 0.014 0.000 0.991 228 S CB -0.598 62.595 63.200 -0.013 0.000 0.792 228 S HN 0.405 nan 8.310 nan 0.000 0.488 229 R N 0.904 121.279 120.500 -0.208 0.000 2.189 229 R HA 0.083 4.419 4.340 -0.007 0.000 0.223 229 R C 2.741 178.807 176.300 -0.390 0.000 1.092 229 R CA 1.313 57.115 56.100 -0.497 0.000 0.989 229 R CB -0.554 29.559 30.300 -0.313 0.000 0.876 229 R HN 0.618 nan 8.270 nan 0.000 0.457 230 R N 1.005 121.427 120.500 -0.129 0.000 2.310 230 R HA 0.174 4.510 4.340 -0.007 0.000 0.202 230 R C 0.781 177.095 176.300 0.023 0.000 0.933 230 R CA 0.959 57.037 56.100 -0.036 0.000 1.054 230 R CB -0.467 29.826 30.300 -0.011 0.000 0.985 230 R HN 0.168 nan 8.270 nan 0.000 0.489 231 V N -4.577 115.377 119.914 0.066 0.000 3.130 231 V HA 0.515 4.631 4.120 -0.007 0.000 0.310 231 V C 0.189 176.301 176.094 0.030 0.000 1.158 231 V CA -1.200 61.104 62.300 0.007 0.000 1.029 231 V CB 2.199 34.006 31.823 -0.027 0.000 1.057 231 V HN -0.037 nan 8.190 nan 0.000 0.436 232 K N 0.602 120.855 120.400 -0.245 0.000 2.025 232 K HA 0.191 4.507 4.320 -0.007 0.000 0.207 232 K C 0.406 176.953 176.600 -0.088 0.000 1.049 232 K CA 1.448 57.584 56.287 -0.252 0.000 0.933 232 K CB -0.072 32.170 32.500 -0.429 0.000 0.714 232 K HN 0.885 nan 8.250 nan 0.000 0.438 233 E N -0.783 119.383 120.200 -0.057 0.000 2.413 233 E HA 0.325 4.670 4.350 -0.007 0.000 0.277 233 E C -1.321 175.184 176.600 -0.159 0.000 0.958 233 E CA -0.434 55.989 56.400 0.037 0.000 0.779 233 E CB 2.464 32.298 29.700 0.222 0.000 1.278 233 E HN -0.197 nan 8.360 nan 0.000 0.456 234 T N 1.389 115.789 114.554 -0.257 0.000 2.848 234 T HA 0.480 4.825 4.350 -0.007 0.000 0.285 234 T C -1.553 172.924 174.700 -0.372 0.000 0.995 234 T CA -0.630 61.326 62.100 -0.240 0.000 0.970 234 T CB 0.374 69.275 68.868 0.054 0.000 0.976 234 T HN 0.239 nan 8.240 nan 0.000 0.441 235 Y N 1.266 121.610 120.300 0.073 0.000 2.328 235 Y HA 0.616 5.161 4.550 -0.008 0.000 0.336 235 Y C -0.256 175.383 175.900 -0.435 0.000 0.960 235 Y CA -1.253 56.696 58.100 -0.251 0.000 1.134 235 Y CB 1.153 39.392 38.460 -0.368 0.000 1.166 235 Y HN 0.266 nan 8.280 nan 0.000 0.464 236 V N 5.131 124.753 119.914 -0.488 0.000 2.444 236 V HA 0.498 4.613 4.120 -0.007 0.000 0.294 236 V C -0.901 174.744 176.094 -0.747 0.000 1.022 236 V CA -1.028 60.976 62.300 -0.494 0.000 0.850 236 V CB 0.853 32.473 31.823 -0.338 0.000 0.992 236 V HN 0.502 nan 8.190 nan 0.000 0.426 237 F N 3.832 123.605 119.950 -0.294 0.000 2.551 237 F HA 0.688 5.210 4.527 -0.009 0.000 0.316 237 F C -0.437 175.240 175.800 -0.204 0.000 1.089 237 F CA -0.749 57.187 58.000 -0.107 0.000 0.915 237 F CB 1.880 40.862 39.000 -0.031 0.000 1.186 237 F HN 0.273 nan 8.300 nan 0.000 0.456 238 F N 1.640 121.690 119.950 0.166 0.000 2.420 238 F HA 0.339 4.863 4.527 -0.005 0.000 0.342 238 F C 0.919 176.867 175.800 0.246 0.000 1.113 238 F CA -0.422 57.710 58.000 0.220 0.000 1.059 238 F CB 1.363 40.487 39.000 0.206 0.000 1.128 238 F HN 0.441 nan 8.300 nan 0.000 0.475 239 N N 1.438 120.376 118.700 0.396 0.000 2.184 239 N HA -0.041 4.695 4.740 -0.007 0.000 0.206 239 N C 0.048 175.713 175.510 0.258 0.000 1.151 239 N CA 0.037 53.258 53.050 0.285 0.000 0.878 239 N CB 0.041 38.735 38.487 0.345 0.000 1.014 239 N HN 0.464 nan 8.380 nan 0.000 0.512 240 N N 0.523 119.491 118.700 0.447 0.000 3.254 240 N HA -0.006 4.730 4.740 -0.007 0.000 0.308 240 N C 0.044 175.743 175.510 0.316 0.000 1.281 240 N CA -0.120 53.209 53.050 0.464 0.000 1.212 240 N CB -0.913 37.895 38.487 0.535 0.000 1.478 240 N HN 0.082 nan 8.380 nan 0.000 0.548 241 C N -0.648 118.763 119.300 0.186 0.000 2.562 241 C HA 0.052 4.507 4.460 -0.007 0.000 0.266 241 C C 0.880 175.918 174.990 0.080 0.000 1.382 241 C CA -0.608 58.455 59.018 0.075 0.000 1.742 241 C CB -2.108 25.481 27.740 -0.252 0.000 1.812 241 C HN 0.636 nan 8.230 nan 0.000 0.559 242 Y N 2.612 122.944 120.300 0.054 0.000 2.745 242 Y HA 0.070 4.621 4.550 0.002 0.000 0.335 242 Y C 1.019 176.951 175.900 0.054 0.000 1.212 242 Y CA 0.552 58.691 58.100 0.066 0.000 1.535 242 Y CB -0.303 38.227 38.460 0.116 0.000 1.220 242 Y HN 0.374 nan 8.280 nan 0.000 0.531 243 K N 4.278 124.496 120.400 -0.303 0.000 3.069 243 K HA -0.242 4.074 4.320 -0.007 0.000 0.267 243 K C 0.853 177.354 176.600 -0.165 0.000 1.082 243 K CA 0.714 56.858 56.287 -0.238 0.000 0.782 243 K CB -1.824 30.473 32.500 -0.340 0.000 1.230 243 K HN 1.279 nan 8.250 nan 0.000 0.488 244 G N 0.042 108.701 108.800 -0.234 0.000 2.162 244 G HA2 -0.390 3.565 3.960 -0.007 0.000 0.260 244 G HA3 -0.390 3.565 3.960 -0.007 0.000 0.260 244 G C 0.698 175.293 174.900 -0.507 0.000 0.976 244 G CA 0.817 45.435 45.100 -0.803 0.000 0.655 244 G HN 0.515 nan 8.290 nan 0.000 0.533 245 Q N -0.188 119.493 119.800 -0.197 0.000 2.084 245 Q HA 0.094 4.430 4.340 -0.007 0.000 0.202 245 Q C 3.117 179.080 176.000 -0.061 0.000 0.978 245 Q CA 2.094 57.853 55.803 -0.073 0.000 0.844 245 Q CB -0.261 28.521 28.738 0.073 0.000 0.898 245 Q HN 0.870 nan 8.270 nan 0.000 0.426 246 A N 1.041 123.852 122.820 -0.015 0.000 1.908 246 A HA -0.188 4.128 4.320 -0.007 0.000 0.218 246 A C 2.284 179.758 177.584 -0.184 0.000 1.181 246 A CA 1.742 53.822 52.037 0.071 0.000 0.627 246 A CB -0.896 18.248 19.000 0.240 0.000 0.818 246 A HN 0.421 nan 8.150 nan 0.000 0.445 247 A N -0.130 122.418 122.820 -0.453 0.000 1.877 247 A HA -0.070 4.246 4.320 -0.007 0.000 0.216 247 A C 2.135 179.564 177.584 -0.258 0.000 1.186 247 A CA 1.477 53.227 52.037 -0.478 0.000 0.620 247 A CB -0.632 17.735 19.000 -1.056 0.000 0.822 247 A HN 0.497 nan 8.150 nan 0.000 0.443 248 I N 0.084 120.477 120.570 -0.295 0.000 2.091 248 I HA -0.360 3.805 4.170 -0.007 0.000 0.239 248 I C 2.307 178.314 176.117 -0.183 0.000 1.061 248 I CA 2.043 63.229 61.300 -0.190 0.000 1.317 248 I CB -0.632 37.271 38.000 -0.161 0.000 1.031 248 I HN 0.460 nan 8.210 nan 0.000 0.401 249 N N 0.457 119.006 118.700 -0.251 0.000 2.166 249 N HA -0.150 4.586 4.740 -0.007 0.000 0.186 249 N C 1.904 176.967 175.510 -0.744 0.000 1.019 249 N CA 1.087 53.896 53.050 -0.401 0.000 0.856 249 N CB -0.189 38.096 38.487 -0.337 0.000 0.993 249 N HN 0.361 nan 8.380 nan 0.000 0.426 250 A N 1.082 123.412 122.820 -0.816 0.000 1.930 250 A HA -0.053 4.263 4.320 -0.007 0.000 0.217 250 A C 2.113 179.772 177.584 0.126 0.000 1.175 250 A CA 0.927 52.679 52.037 -0.474 0.000 0.627 250 A CB -0.562 18.283 19.000 -0.259 0.000 0.815 250 A HN 0.168 nan 8.150 nan 0.000 0.443 251 L N -0.993 120.308 121.223 0.130 0.000 2.093 251 L HA -0.221 4.114 4.340 -0.007 0.000 0.208 251 L C 2.852 179.725 176.870 0.005 0.000 1.085 251 L CA 1.352 56.237 54.840 0.075 0.000 0.755 251 L CB -0.504 41.545 42.059 -0.016 0.000 0.904 251 L HN 0.470 nan 8.230 nan 0.000 0.435 252 Q N -0.877 118.905 119.800 -0.030 0.000 2.079 252 Q HA -0.220 4.116 4.340 -0.007 0.000 0.200 252 Q C 2.149 178.145 176.000 -0.006 0.000 0.974 252 Q CA 1.721 57.502 55.803 -0.037 0.000 0.840 252 Q CB -0.177 28.537 28.738 -0.041 0.000 0.898 252 Q HN 0.360 nan 8.270 nan 0.000 0.430 253 F N 1.697 121.599 119.950 -0.080 0.000 2.134 253 F HA -0.209 4.313 4.527 -0.008 0.000 0.299 253 F C 2.330 178.159 175.800 0.047 0.000 1.097 253 F CA 1.615 59.632 58.000 0.027 0.000 1.264 253 F CB 0.018 39.146 39.000 0.214 0.000 1.001 253 F HN -0.116 nan 8.300 nan 0.000 0.479 254 K N 0.568 121.114 120.400 0.243 0.000 2.097 254 K HA -0.244 4.072 4.320 -0.007 0.000 0.206 254 K C 2.393 178.986 176.600 -0.012 0.000 1.049 254 K CA 1.443 57.825 56.287 0.159 0.000 0.933 254 K CB -0.294 32.317 32.500 0.186 0.000 0.717 254 K HN 0.071 nan 8.250 nan 0.000 0.442 255 K N 1.025 121.385 120.400 -0.068 0.000 2.063 255 K HA -0.162 4.154 4.320 -0.007 0.000 0.208 255 K C 1.985 178.458 176.600 -0.212 0.000 1.048 255 K CA 1.900 58.114 56.287 -0.122 0.000 0.928 255 K CB -0.199 32.229 32.500 -0.120 0.000 0.713 255 K HN 0.288 nan 8.250 nan 0.000 0.442 256 M N 0.601 119.976 119.600 -0.373 0.000 2.117 256 M HA -0.169 4.307 4.480 -0.007 0.000 0.262 256 M C 2.321 178.298 176.300 -0.538 0.000 1.065 256 M CA 1.399 56.270 55.300 -0.715 0.000 1.114 256 M CB -0.311 31.469 32.600 -1.367 0.000 1.361 256 M HN 0.051 nan 8.290 nan 0.000 0.408 257 L N -0.117 120.971 121.223 -0.225 0.000 2.083 257 L HA -0.198 4.137 4.340 -0.007 0.000 0.209 257 L C 2.373 179.259 176.870 0.028 0.000 1.083 257 L CA 0.881 55.780 54.840 0.097 0.000 0.752 257 L CB -0.669 41.454 42.059 0.107 0.000 0.899 257 L HN 0.234 nan 8.230 nan 0.000 0.433 258 E N 0.438 120.616 120.200 -0.036 0.000 2.333 258 E HA -0.103 4.243 4.350 -0.007 0.000 0.198 258 E C 0.732 177.314 176.600 -0.030 0.000 1.007 258 E CA 0.516 56.899 56.400 -0.029 0.000 0.845 258 E CB -0.271 29.403 29.700 -0.044 0.000 0.766 258 E HN 0.646 nan 8.360 nan 0.000 0.507 259 E N 0.000 120.173 120.200 -0.045 0.000 2.725 259 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 259 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 259 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440