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 1fpt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScSSSSNGK TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTY FTLKISRVEA EDLGVYFcSQ STHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSEVQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RNC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.026 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 V N 0.998 120.878 119.914 -0.057 0.000 4.675 2 V HA -0.174 3.946 4.120 0.001 0.000 0.390 2 V C -0.087 175.990 176.094 -0.028 0.000 0.606 2 V CA -0.240 62.008 62.300 -0.088 0.000 1.617 2 V CB -1.381 30.352 31.823 -0.151 0.000 1.977 2 V HN 0.084 nan 8.190 nan 0.000 0.495 3 V N 5.824 125.731 119.914 -0.010 0.000 2.400 3 V HA 0.102 4.223 4.120 0.001 0.000 0.263 3 V C 0.969 177.076 176.094 0.021 0.000 1.026 3 V CA 0.390 62.698 62.300 0.013 0.000 1.077 3 V CB 0.692 32.525 31.823 0.017 0.000 1.054 3 V HN 0.687 nan 8.190 nan 0.000 0.477 4 M N 4.374 123.989 119.600 0.025 0.000 2.217 4 M HA 0.276 4.757 4.480 0.001 0.000 0.354 4 M C 0.184 176.510 176.300 0.043 0.000 1.225 4 M CA 0.593 55.909 55.300 0.026 0.000 1.137 4 M CB 0.847 33.458 32.600 0.018 0.000 1.576 4 M HN 0.591 nan 8.290 nan 0.000 0.461 5 T N 3.942 118.523 114.554 0.045 0.000 2.965 5 T HA 0.449 4.799 4.350 0.001 0.000 0.306 5 T C -0.381 174.355 174.700 0.060 0.000 0.991 5 T CA -0.758 61.376 62.100 0.056 0.000 1.001 5 T CB 1.372 70.279 68.868 0.065 0.000 0.984 5 T HN 0.512 nan 8.240 nan 0.000 0.446 6 Q N 1.849 121.686 119.800 0.060 0.000 2.274 6 Q HA 0.714 5.055 4.340 0.001 0.000 0.260 6 Q C -0.307 175.738 176.000 0.075 0.000 0.974 6 Q CA -0.934 54.914 55.803 0.075 0.000 0.876 6 Q CB 1.812 30.594 28.738 0.073 0.000 1.297 6 Q HN 0.769 nan 8.270 nan 0.000 0.446 7 T N -0.918 113.689 114.554 0.089 0.000 2.971 7 T HA 0.557 4.907 4.350 0.001 0.000 0.304 7 T C -2.735 172.005 174.700 0.068 0.000 1.038 7 T CA -1.883 60.261 62.100 0.073 0.000 1.007 7 T CB 1.740 70.654 68.868 0.076 0.000 1.055 7 T HN 0.297 nan 8.240 nan 0.000 0.451 8 P HA 0.307 nan 4.420 nan 0.000 0.274 8 P C 0.429 177.749 177.300 0.033 0.000 1.256 8 P CA -0.667 62.454 63.100 0.035 0.000 0.795 8 P CB 1.131 32.844 31.700 0.022 0.000 1.038 9 L N 0.048 121.289 121.223 0.030 0.000 2.217 9 L HA -0.006 4.334 4.340 0.001 0.000 0.211 9 L C 1.205 178.090 176.870 0.025 0.000 1.107 9 L CA 1.753 56.609 54.840 0.027 0.000 0.783 9 L CB -0.629 41.446 42.059 0.027 0.000 0.919 9 L HN 0.523 nan 8.230 nan 0.000 0.442 10 S N -1.301 114.413 115.700 0.024 0.000 2.541 10 S HA 0.626 5.096 4.470 0.001 0.000 0.271 10 S C -1.070 173.543 174.600 0.021 0.000 1.133 10 S CA -0.763 57.453 58.200 0.027 0.000 0.876 10 S CB 2.185 65.403 63.200 0.030 0.000 1.105 10 S HN -0.074 nan 8.310 nan 0.000 0.470 11 L N 2.170 123.406 121.223 0.021 0.000 2.454 11 L HA 0.547 4.888 4.340 0.001 0.000 0.258 11 L C -2.923 173.959 176.870 0.021 0.000 1.025 11 L CA -1.757 53.088 54.840 0.008 0.000 0.901 11 L CB 1.321 43.366 42.059 -0.022 0.000 1.210 11 L HN 0.417 nan 8.230 nan 0.000 0.457 12 P HA 0.196 nan 4.420 nan 0.000 0.271 12 P C -0.860 176.459 177.300 0.032 0.000 1.233 12 P CA 0.200 63.328 63.100 0.048 0.000 0.764 12 P CB 1.252 32.982 31.700 0.051 0.000 0.825 13 V N 3.421 123.354 119.914 0.031 0.000 2.876 13 V HA 0.365 4.485 4.120 0.001 0.000 0.312 13 V C 0.034 176.132 176.094 0.007 0.000 1.085 13 V CA -0.439 61.864 62.300 0.006 0.000 0.945 13 V CB 2.576 34.390 31.823 -0.016 0.000 1.017 13 V HN 0.403 nan 8.190 nan 0.000 0.428 14 S N 3.636 119.333 115.700 -0.006 0.000 2.565 14 S HA 0.668 5.138 4.470 0.001 0.000 0.290 14 S C -0.371 174.211 174.600 -0.031 0.000 1.150 14 S CA -0.599 57.593 58.200 -0.013 0.000 1.058 14 S CB 1.242 64.436 63.200 -0.010 0.000 1.032 14 S HN 0.535 nan 8.310 nan 0.000 0.510 15 L N 2.450 123.647 121.223 -0.043 0.000 2.667 15 L HA 0.062 4.402 4.340 0.001 0.000 0.296 15 L C 1.700 178.542 176.870 -0.046 0.000 1.252 15 L CA 0.949 55.759 54.840 -0.049 0.000 0.891 15 L CB -0.760 41.266 42.059 -0.055 0.000 1.141 15 L HN 1.069 nan 8.230 nan 0.000 0.501 16 G N 1.423 110.191 108.800 -0.052 0.000 2.396 16 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 16 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 16 G C 0.117 174.986 174.900 -0.052 0.000 1.069 16 G CA 0.395 45.465 45.100 -0.051 0.000 0.633 16 G HN 0.690 nan 8.290 nan 0.000 0.517 17 D N 0.762 121.134 120.400 -0.047 0.000 2.377 17 D HA 0.510 5.150 4.640 0.001 0.000 0.245 17 D C 0.679 176.944 176.300 -0.059 0.000 1.196 17 D CA -0.096 53.876 54.000 -0.045 0.000 0.962 17 D CB 0.472 41.252 40.800 -0.034 0.000 1.127 17 D HN 0.456 nan 8.370 nan 0.000 0.471 18 Q N -0.053 119.713 119.800 -0.056 0.000 2.417 18 Q HA 0.504 4.845 4.340 0.001 0.000 0.241 18 Q C -1.438 174.519 176.000 -0.072 0.000 1.008 18 Q CA -0.528 55.234 55.803 -0.068 0.000 0.901 18 Q CB 0.779 29.483 28.738 -0.057 0.000 1.259 18 Q HN 0.519 nan 8.270 nan 0.000 0.489 19 A N 1.759 124.523 122.820 -0.093 0.000 2.488 19 A HA 0.543 4.863 4.320 0.001 0.000 0.298 19 A C -1.350 176.158 177.584 -0.127 0.000 1.044 19 A CA -0.457 51.516 52.037 -0.106 0.000 0.693 19 A CB 2.205 21.126 19.000 -0.131 0.000 1.272 19 A HN 0.485 nan 8.150 nan 0.000 0.402 20 S N 2.488 118.118 115.700 -0.117 0.000 2.620 20 S HA 0.483 4.954 4.470 0.001 0.000 0.244 20 S C -0.705 173.831 174.600 -0.107 0.000 1.192 20 S CA -0.395 57.736 58.200 -0.115 0.000 1.148 20 S CB -0.268 62.895 63.200 -0.063 0.000 1.106 20 S HN 0.559 nan 8.310 nan 0.000 0.474 21 I N 4.040 124.506 120.570 -0.174 0.000 2.575 21 I HA 0.330 4.500 4.170 0.001 0.000 0.285 21 I C 0.451 176.587 176.117 0.032 0.000 1.085 21 I CA -0.090 61.156 61.300 -0.091 0.000 1.403 21 I CB 1.429 39.326 38.000 -0.171 0.000 1.409 21 I HN 0.649 nan 8.210 nan 0.000 0.557 22 S N 5.054 120.836 115.700 0.136 0.000 2.521 22 S HA 0.590 5.061 4.470 0.001 0.000 0.295 22 S C -0.905 173.802 174.600 0.178 0.000 1.098 22 S CA -0.823 57.462 58.200 0.141 0.000 0.999 22 S CB 1.769 65.015 63.200 0.078 0.000 1.034 22 S HN 0.752 nan 8.310 nan 0.000 0.483 23 c N 3.304 121.991 118.600 0.145 0.000 2.481 23 c HA 0.893 5.463 4.570 0.001 0.000 0.324 23 c C -0.299 173.829 174.090 0.062 0.000 1.170 23 c CA 0.021 56.401 56.329 0.085 0.000 1.361 23 c CB 0.540 43.032 42.510 -0.029 0.000 1.977 23 c HN 1.217 nan 8.230 nan 0.000 0.459 24 S N 4.223 119.978 115.700 0.091 0.000 2.526 24 S HA 0.888 5.358 4.470 0.001 0.000 0.293 24 S C -0.568 174.108 174.600 0.126 0.000 1.092 24 S CA -0.263 58.020 58.200 0.139 0.000 0.980 24 S CB 1.772 65.089 63.200 0.196 0.000 1.048 24 S HN 1.515 nan 8.310 nan 0.000 0.483 25 S N 1.200 116.987 115.700 0.145 0.000 2.568 25 S HA 0.549 5.019 4.470 0.001 0.000 0.302 25 S C 0.990 175.629 174.600 0.065 0.000 1.082 25 S CA -0.142 58.117 58.200 0.098 0.000 1.009 25 S CB 1.329 64.600 63.200 0.117 0.000 1.069 25 S HN 1.321 nan 8.310 nan 0.000 0.500 26 S N 0.883 116.600 115.700 0.028 0.000 2.453 26 S HA -0.054 4.417 4.470 0.001 0.000 0.231 26 S C 1.333 175.932 174.600 -0.001 0.000 1.005 26 S CA 0.997 59.205 58.200 0.013 0.000 0.949 26 S CB -0.683 62.517 63.200 -0.001 0.000 0.774 26 S HN 1.109 nan 8.310 nan 0.000 0.510 27 S N 1.673 117.409 115.700 0.060 0.000 2.918 27 S HA 0.074 4.545 4.470 0.001 0.000 0.264 27 S C 1.404 176.031 174.600 0.045 0.000 1.078 27 S CA 0.179 58.407 58.200 0.046 0.000 0.918 27 S CB -0.884 62.334 63.200 0.030 0.000 0.882 27 S HN 0.555 nan 8.310 nan 0.000 0.466 28 N N 2.857 121.594 118.700 0.062 0.000 2.609 28 N HA 0.129 4.870 4.740 0.001 0.000 0.190 28 N C 1.322 176.846 175.510 0.024 0.000 1.157 28 N CA 1.383 54.465 53.050 0.053 0.000 0.918 28 N CB -0.710 37.830 38.487 0.088 0.000 0.978 28 N HN 0.984 nan 8.380 nan 0.000 0.448 29 G N -0.431 108.377 108.800 0.014 0.000 2.159 29 G HA2 -0.241 3.720 3.960 0.001 0.000 0.227 29 G HA3 -0.241 3.720 3.960 0.001 0.000 0.227 29 G C -0.462 174.392 174.900 -0.077 0.000 0.986 29 G CA 0.033 45.124 45.100 -0.015 0.000 0.651 29 G HN 0.485 nan 8.290 nan 0.000 0.523 30 K N 1.164 121.463 120.400 -0.168 0.000 2.265 30 K HA 0.503 4.824 4.320 0.001 0.000 0.267 30 K C -0.314 176.001 176.600 -0.475 0.000 0.994 30 K CA -0.490 55.544 56.287 -0.421 0.000 0.860 30 K CB 1.535 33.563 32.500 -0.787 0.000 1.099 30 K HN 0.055 nan 8.250 nan 0.000 0.448 31 T N 3.377 117.768 114.554 -0.273 0.000 2.738 31 T HA 0.087 4.438 4.350 0.001 0.000 0.293 31 T C -0.422 174.133 174.700 -0.242 0.000 0.913 31 T CA 0.118 62.139 62.100 -0.131 0.000 1.103 31 T CB -0.263 68.619 68.868 0.022 0.000 0.880 31 T HN 0.297 nan 8.240 nan 0.000 0.526 32 Y N 3.807 124.018 120.300 -0.148 0.000 2.888 32 Y HA 0.360 4.910 4.550 0.001 0.000 0.341 32 Y C 0.286 175.878 175.900 -0.513 0.000 1.241 32 Y CA -0.960 56.971 58.100 -0.282 0.000 1.440 32 Y CB 0.246 38.645 38.460 -0.101 0.000 1.517 32 Y HN 0.365 nan 8.280 nan 0.000 0.518 33 L N 4.386 125.275 121.223 -0.557 0.000 2.287 33 L HA 0.485 4.825 4.340 0.001 0.000 0.287 33 L C -0.929 175.517 176.870 -0.706 0.000 1.022 33 L CA -0.217 54.211 54.840 -0.688 0.000 0.814 33 L CB 0.544 41.969 42.059 -1.057 0.000 1.217 33 L HN 0.473 nan 8.230 nan 0.000 0.420 34 H N 3.686 122.587 119.070 -0.281 0.000 2.569 34 H HA 0.320 4.877 4.556 0.001 0.000 0.357 34 H C -1.490 173.668 175.328 -0.283 0.000 1.153 34 H CA -0.385 55.532 56.048 -0.218 0.000 1.193 34 H CB 1.495 31.120 29.762 -0.229 0.000 1.602 34 H HN 0.622 nan 8.280 nan 0.000 0.523 35 W N 1.684 122.862 121.300 -0.204 0.000 2.632 35 W HA 0.375 5.035 4.660 0.001 0.000 0.328 35 W C -0.928 175.395 176.519 -0.327 0.000 1.044 35 W CA -0.523 56.758 57.345 -0.106 0.000 1.225 35 W CB 1.067 30.509 29.460 -0.030 0.000 1.396 35 W HN 0.440 nan 8.180 nan 0.000 0.499 36 Y N 2.935 123.434 120.300 0.331 0.000 2.468 36 Y HA 0.604 5.154 4.550 0.001 0.000 0.342 36 Y C -0.415 175.534 175.900 0.082 0.000 1.021 36 Y CA -1.359 56.850 58.100 0.182 0.000 1.079 36 Y CB 1.616 40.208 38.460 0.220 0.000 1.226 36 Y HN 0.147 nan 8.280 nan 0.000 0.460 37 L N 3.112 124.370 121.223 0.059 0.000 2.313 37 L HA 0.496 4.837 4.340 0.001 0.000 0.283 37 L C -0.842 176.021 176.870 -0.011 0.000 1.013 37 L CA -0.630 54.099 54.840 -0.184 0.000 0.816 37 L CB 1.698 43.540 42.059 -0.362 0.000 1.236 37 L HN 0.738 nan 8.230 nan 0.000 0.419 38 Q N 4.136 123.966 119.800 0.050 0.000 2.462 38 Q HA 0.351 4.691 4.340 0.001 0.000 0.247 38 Q C -0.716 175.311 176.000 0.044 0.000 1.044 38 Q CA -0.535 55.318 55.803 0.084 0.000 0.803 38 Q CB 0.767 29.611 28.738 0.178 0.000 1.190 38 Q HN 0.647 nan 8.270 nan 0.000 0.507 39 K N 3.469 123.879 120.400 0.017 0.000 2.380 39 K HA 0.156 4.476 4.320 0.001 0.000 0.267 39 K C -2.274 174.350 176.600 0.039 0.000 0.990 39 K CA -1.400 54.902 56.287 0.025 0.000 0.946 39 K CB 0.383 32.896 32.500 0.021 0.000 0.937 39 K HN 0.439 nan 8.250 nan 0.000 0.491 40 P HA -0.052 nan 4.420 nan 0.000 0.262 40 P C 0.527 177.846 177.300 0.032 0.000 1.199 40 P CA 0.833 63.961 63.100 0.046 0.000 0.763 40 P CB 0.548 32.278 31.700 0.050 0.000 0.790 41 G N 2.436 111.254 108.800 0.029 0.000 2.579 41 G HA2 -0.252 3.708 3.960 0.001 0.000 0.222 41 G HA3 -0.252 3.708 3.960 0.001 0.000 0.222 41 G C 0.436 175.340 174.900 0.007 0.000 1.201 41 G CA -0.283 44.827 45.100 0.017 0.000 0.710 41 G HN 0.552 nan 8.290 nan 0.000 0.516 42 Q N 1.318 121.123 119.800 0.008 0.000 2.793 42 Q HA 0.402 4.742 4.340 0.001 0.000 0.220 42 Q C 0.946 176.940 176.000 -0.010 0.000 1.123 42 Q CA 1.035 56.839 55.803 0.002 0.000 1.073 42 Q CB 0.398 29.141 28.738 0.009 0.000 1.315 42 Q HN 0.828 nan 8.270 nan 0.000 0.619 43 S N 0.159 115.847 115.700 -0.019 0.000 2.654 43 S HA 0.581 5.052 4.470 0.001 0.000 0.283 43 S C -2.448 172.130 174.600 -0.036 0.000 1.180 43 S CA -1.515 56.659 58.200 -0.044 0.000 1.021 43 S CB 1.038 64.207 63.200 -0.051 0.000 1.018 43 S HN 0.304 nan 8.310 nan 0.000 0.532 44 P HA 0.258 nan 4.420 nan 0.000 0.271 44 P C -0.897 176.429 177.300 0.043 0.000 1.218 44 P CA -0.389 62.706 63.100 -0.009 0.000 0.780 44 P CB 0.230 31.875 31.700 -0.092 0.000 0.901 45 K N 1.706 122.156 120.400 0.084 0.000 2.259 45 K HA 0.589 4.910 4.320 0.001 0.000 0.249 45 K C -0.622 176.020 176.600 0.069 0.000 0.942 45 K CA -1.326 54.996 56.287 0.059 0.000 0.816 45 K CB 1.214 33.733 32.500 0.032 0.000 1.155 45 K HN 0.177 nan 8.250 nan 0.000 0.428 46 L N 3.660 124.822 121.223 -0.102 0.000 2.410 46 L HA 0.086 4.427 4.340 0.001 0.000 0.273 46 L C 0.108 176.841 176.870 -0.228 0.000 1.144 46 L CA 0.220 54.851 54.840 -0.348 0.000 0.863 46 L CB 0.155 41.820 42.059 -0.656 0.000 1.140 46 L HN 0.847 nan 8.230 nan 0.000 0.463 47 L N 5.061 126.160 121.223 -0.206 0.000 2.347 47 L HA 0.268 4.609 4.340 0.001 0.000 0.196 47 L C 0.078 176.917 176.870 -0.051 0.000 1.072 47 L CA 0.074 54.817 54.840 -0.162 0.000 0.817 47 L CB -0.015 41.849 42.059 -0.325 0.000 1.029 47 L HN 0.464 nan 8.230 nan 0.000 0.478 48 I N -0.507 120.047 120.570 -0.027 0.000 2.509 48 I HA 0.151 4.322 4.170 0.001 0.000 0.293 48 I C 0.280 176.438 176.117 0.069 0.000 1.020 48 I CA -0.570 60.736 61.300 0.009 0.000 1.088 48 I CB 1.546 39.554 38.000 0.013 0.000 1.267 48 I HN 0.141 nan 8.210 nan 0.000 0.430 49 Y N 4.252 124.590 120.300 0.063 0.000 2.447 49 Y HA 0.366 4.917 4.550 0.001 0.000 0.286 49 Y C 1.771 177.691 175.900 0.033 0.000 1.153 49 Y CA 0.278 58.449 58.100 0.119 0.000 1.241 49 Y CB -0.270 38.289 38.460 0.164 0.000 1.284 49 Y HN 0.305 nan 8.280 nan 0.000 0.520 50 K N -0.163 120.215 120.400 -0.037 0.000 2.211 50 K HA 0.220 4.541 4.320 0.001 0.000 0.201 50 K C 0.807 177.293 176.600 -0.190 0.000 1.052 50 K CA 1.198 57.450 56.287 -0.059 0.000 0.973 50 K CB 0.617 33.119 32.500 0.004 0.000 0.766 50 K HN 0.312 nan 8.250 nan 0.000 0.466 51 V N -1.726 118.101 119.914 -0.146 0.000 3.218 51 V HA -0.109 4.011 4.120 0.001 0.000 0.212 51 V C 1.019 177.111 176.094 -0.003 0.000 1.596 51 V CA 0.906 63.167 62.300 -0.066 0.000 1.113 51 V CB 1.088 32.925 31.823 0.023 0.000 1.081 51 V HN 0.256 nan 8.190 nan 0.000 0.483 52 S N 0.503 116.164 115.700 -0.066 0.000 2.554 52 S HA 0.167 4.638 4.470 0.001 0.000 0.227 52 S C 0.346 174.863 174.600 -0.138 0.000 1.050 52 S CA 0.117 58.276 58.200 -0.069 0.000 0.927 52 S CB -0.116 63.059 63.200 -0.040 0.000 0.859 52 S HN 0.589 nan 8.310 nan 0.000 0.494 53 N N 2.932 121.467 118.700 -0.276 0.000 2.422 53 N HA 0.336 5.076 4.740 0.001 0.000 0.264 53 N C -0.656 174.579 175.510 -0.457 0.000 1.063 53 N CA -0.545 52.264 53.050 -0.401 0.000 0.959 53 N CB 0.303 38.417 38.487 -0.622 0.000 1.087 53 N HN 0.300 nan 8.380 nan 0.000 0.483 54 R N 1.023 121.416 120.500 -0.179 0.000 2.490 54 R HA 0.223 4.563 4.340 0.001 0.000 0.280 54 R C -0.142 176.265 176.300 0.179 0.000 1.077 54 R CA -0.600 55.497 56.100 -0.005 0.000 1.065 54 R CB 0.406 30.735 30.300 0.049 0.000 1.003 54 R HN 0.472 nan 8.270 nan 0.000 0.470 55 F N 0.915 120.940 119.950 0.123 0.000 2.485 55 F HA 0.029 4.556 4.527 0.001 0.000 0.327 55 F C 0.805 176.672 175.800 0.113 0.000 1.203 55 F CA 0.066 58.184 58.000 0.197 0.000 1.295 55 F CB 0.934 40.008 39.000 0.124 0.000 1.191 55 F HN 0.388 nan 8.300 nan 0.000 0.588 56 S N 1.377 116.561 115.700 -0.860 0.000 2.568 56 S HA 0.370 4.840 4.470 0.001 0.000 0.282 56 S C 0.314 174.762 174.600 -0.254 0.000 1.338 56 S CA 0.473 58.371 58.200 -0.502 0.000 1.045 56 S CB -0.016 62.844 63.200 -0.567 0.000 0.873 56 S HN 1.410 nan 8.310 nan 0.000 0.516 57 G N 2.029 110.762 108.800 -0.111 0.000 2.367 57 G HA2 -0.168 3.793 3.960 0.001 0.000 0.295 57 G HA3 -0.168 3.793 3.960 0.001 0.000 0.295 57 G C -0.427 174.501 174.900 0.047 0.000 1.019 57 G CA 0.083 45.169 45.100 -0.022 0.000 1.224 57 G HN 0.816 nan 8.290 nan 0.000 0.510 58 V N 2.701 122.661 119.914 0.076 0.000 2.462 58 V HA 0.392 4.512 4.120 0.001 0.000 0.288 58 V C -1.675 174.545 176.094 0.209 0.000 1.020 58 V CA -1.510 60.886 62.300 0.161 0.000 0.857 58 V CB 2.133 34.042 31.823 0.143 0.000 1.013 58 V HN 0.387 nan 8.190 nan 0.000 0.431 59 P HA 0.010 nan 4.420 nan 0.000 0.264 59 P C 0.713 178.082 177.300 0.114 0.000 1.179 59 P CA 0.160 63.340 63.100 0.132 0.000 0.763 59 P CB 0.581 32.316 31.700 0.059 0.000 0.806 60 D N 3.402 123.827 120.400 0.041 0.000 2.351 60 D HA -0.181 4.459 4.640 0.001 0.000 0.216 60 D C 1.013 177.303 176.300 -0.017 0.000 0.968 60 D CA 0.720 54.735 54.000 0.025 0.000 0.899 60 D CB -0.068 40.733 40.800 0.001 0.000 0.907 60 D HN 0.422 nan 8.370 nan 0.000 0.514 61 R N -0.216 120.226 120.500 -0.097 0.000 2.127 61 R HA -0.052 4.289 4.340 0.001 0.000 0.238 61 R C 0.392 176.558 176.300 -0.223 0.000 1.134 61 R CA 0.472 56.447 56.100 -0.209 0.000 0.975 61 R CB -0.422 29.659 30.300 -0.364 0.000 0.865 61 R HN 0.156 nan 8.270 nan 0.000 0.447 62 F N 1.516 121.449 119.950 -0.028 0.000 2.467 62 F HA 0.100 4.627 4.527 0.001 0.000 0.362 62 F C 0.686 176.442 175.800 -0.072 0.000 1.090 62 F CA -0.220 57.752 58.000 -0.047 0.000 1.202 62 F CB 1.047 40.038 39.000 -0.015 0.000 1.113 62 F HN -0.080 nan 8.300 nan 0.000 0.541 63 S N 1.688 117.442 115.700 0.090 0.000 2.540 63 S HA 0.846 5.316 4.470 0.001 0.000 0.275 63 S C -0.480 174.074 174.600 -0.076 0.000 1.123 63 S CA -0.844 57.360 58.200 0.006 0.000 0.907 63 S CB 1.532 64.726 63.200 -0.010 0.000 1.081 63 S HN 0.846 nan 8.310 nan 0.000 0.476 64 G N 0.837 109.590 108.800 -0.077 0.000 2.462 64 G HA2 0.742 4.702 3.960 0.001 0.000 0.319 64 G HA3 0.742 4.702 3.960 0.001 0.000 0.319 64 G C -0.517 174.380 174.900 -0.005 0.000 1.171 64 G CA -0.440 44.603 45.100 -0.094 0.000 0.920 64 G HN 1.830 nan 8.290 nan 0.000 0.499 65 S N -1.374 114.364 115.700 0.064 0.000 2.586 65 S HA 0.855 5.326 4.470 0.001 0.000 0.277 65 S C -0.381 174.328 174.600 0.181 0.000 1.131 65 S CA -0.050 58.209 58.200 0.097 0.000 0.848 65 S CB 1.470 64.698 63.200 0.046 0.000 1.091 65 S HN 2.455 nan 8.310 nan 0.000 0.453 66 G N 0.068 108.974 108.800 0.178 0.000 0.000 66 G HA2 0.545 4.506 3.960 0.001 0.000 0.000 66 G HA3 0.545 4.506 3.960 0.001 0.000 0.000 66 G C -1.254 173.677 174.900 0.052 0.000 0.000 66 G CA 0.052 45.216 45.100 0.106 0.000 0.000 66 G HN 1.819 nan 8.290 nan 0.000 0.000 67 S N -1.346 114.198 115.700 -0.260 0.000 2.546 67 S HA 0.655 5.125 4.470 0.001 0.000 0.272 67 S C 1.326 175.714 174.600 -0.354 0.000 1.140 67 S CA 1.057 59.161 58.200 -0.161 0.000 0.920 67 S CB 1.077 64.243 63.200 -0.056 0.000 1.083 67 S HN 2.817 nan 8.310 nan 0.000 0.476 68 G N 3.518 112.309 108.800 -0.016 0.000 4.156 68 G HA2 -0.414 3.546 3.960 0.001 0.000 0.222 68 G HA3 -0.414 3.546 3.960 0.001 0.000 0.222 68 G C 0.944 175.881 174.900 0.061 0.000 1.624 68 G CA 2.308 47.446 45.100 0.064 0.000 1.618 68 G HN 1.981 nan 8.290 nan 0.000 0.769 69 T N -4.810 109.638 114.554 -0.176 0.000 3.087 69 T HA 0.516 4.867 4.350 0.001 0.000 0.283 69 T C -0.108 174.453 174.700 -0.231 0.000 0.956 69 T CA 0.615 62.681 62.100 -0.056 0.000 0.894 69 T CB 0.603 69.493 68.868 0.037 0.000 1.160 69 T HN 0.954 nan 8.240 nan 0.000 0.532 70 Y N 1.369 121.118 120.300 -0.918 0.000 2.329 70 Y HA 0.640 5.191 4.550 0.001 0.000 0.328 70 Y C -2.058 173.276 175.900 -0.943 0.000 0.992 70 Y CA -2.439 55.288 58.100 -0.621 0.000 1.151 70 Y CB 0.982 39.249 38.460 -0.321 0.000 1.150 70 Y HN 0.165 nan 8.280 nan 0.000 0.450 71 F N 2.914 122.593 119.950 -0.452 0.000 2.561 71 F HA 0.585 5.113 4.527 0.001 0.000 0.313 71 F C -0.033 175.667 175.800 -0.167 0.000 1.126 71 F CA -0.979 56.912 58.000 -0.181 0.000 0.918 71 F CB 2.222 41.249 39.000 0.046 0.000 1.199 71 F HN 0.339 nan 8.300 nan 0.000 0.444 72 T N 2.159 116.743 114.554 0.050 0.000 2.908 72 T HA 0.782 5.133 4.350 0.001 0.000 0.290 72 T C -1.579 173.056 174.700 -0.108 0.000 1.034 72 T CA -0.677 61.423 62.100 0.001 0.000 1.010 72 T CB 1.664 70.500 68.868 -0.053 0.000 1.068 72 T HN 0.655 nan 8.240 nan 0.000 0.481 73 L N 2.406 123.383 121.223 -0.409 0.000 2.329 73 L HA 0.785 5.126 4.340 0.001 0.000 0.279 73 L C -0.813 175.841 176.870 -0.361 0.000 1.014 73 L CA -0.341 54.089 54.840 -0.684 0.000 0.814 73 L CB 1.479 42.677 42.059 -1.434 0.000 1.257 73 L HN 0.790 nan 8.230 nan 0.000 0.424 74 K N 5.435 125.705 120.400 -0.217 0.000 2.427 74 K HA 0.590 4.911 4.320 0.001 0.000 0.252 74 K C -1.465 175.081 176.600 -0.090 0.000 0.931 74 K CA -0.450 55.754 56.287 -0.138 0.000 0.793 74 K CB 2.189 34.630 32.500 -0.100 0.000 1.211 74 K HN 0.498 nan 8.250 nan 0.000 0.426 75 I N 2.252 122.743 120.570 -0.132 0.000 2.339 75 I HA 0.064 4.235 4.170 0.001 0.000 0.290 75 I C 1.313 177.326 176.117 -0.173 0.000 0.994 75 I CA -0.161 61.017 61.300 -0.202 0.000 1.191 75 I CB 1.821 39.691 38.000 -0.215 0.000 1.343 75 I HN 0.760 nan 8.210 nan 0.000 0.458 76 S N 5.942 121.532 115.700 -0.184 0.000 2.362 76 S HA 0.047 4.517 4.470 0.001 0.000 0.221 76 S C 0.683 175.211 174.600 -0.120 0.000 1.032 76 S CA 0.341 58.463 58.200 -0.129 0.000 0.973 76 S CB 0.044 63.176 63.200 -0.114 0.000 0.849 76 S HN 0.686 nan 8.310 nan 0.000 0.465 77 R N 0.891 121.307 120.500 -0.141 0.000 2.631 77 R HA 0.619 4.959 4.340 0.001 0.000 0.289 77 R C -1.493 174.732 176.300 -0.124 0.000 1.303 77 R CA -0.418 55.617 56.100 -0.108 0.000 0.989 77 R CB 0.915 31.163 30.300 -0.085 0.000 1.208 77 R HN 0.065 nan 8.270 nan 0.000 0.461 78 V N 2.892 122.741 119.914 -0.109 0.000 2.720 78 V HA -0.052 4.068 4.120 0.001 0.000 0.307 78 V C 0.479 176.528 176.094 -0.076 0.000 1.071 78 V CA 0.839 63.081 62.300 -0.097 0.000 1.199 78 V CB 0.346 32.127 31.823 -0.070 0.000 0.900 78 V HN 0.692 nan 8.190 nan 0.000 0.494 79 E N 2.769 122.929 120.200 -0.066 0.000 2.336 79 E HA 0.573 4.923 4.350 0.001 0.000 0.267 79 E C 0.882 177.472 176.600 -0.017 0.000 0.906 79 E CA -0.306 56.068 56.400 -0.044 0.000 0.781 79 E CB 1.831 31.501 29.700 -0.049 0.000 1.261 79 E HN 0.608 nan 8.360 nan 0.000 0.436 80 A N 1.616 124.423 122.820 -0.021 0.000 1.903 80 A HA -0.300 4.020 4.320 0.001 0.000 0.219 80 A C 1.876 179.468 177.584 0.012 0.000 1.191 80 A CA 2.465 54.492 52.037 -0.017 0.000 0.638 80 A CB -0.831 18.151 19.000 -0.030 0.000 0.823 80 A HN 0.815 nan 8.150 nan 0.000 0.451 81 E N -0.367 119.849 120.200 0.026 0.000 2.510 81 E HA -0.165 4.185 4.350 0.001 0.000 0.202 81 E C -0.021 176.644 176.600 0.108 0.000 1.072 81 E CA 1.139 57.573 56.400 0.056 0.000 0.883 81 E CB -0.223 29.512 29.700 0.058 0.000 0.818 81 E HN 0.514 nan 8.360 nan 0.000 0.548 82 D N 0.619 121.094 120.400 0.125 0.000 2.342 82 D HA 0.112 4.752 4.640 0.001 0.000 0.221 82 D C 0.052 176.496 176.300 0.239 0.000 1.101 82 D CA -0.072 54.070 54.000 0.236 0.000 0.837 82 D CB 0.102 41.043 40.800 0.235 0.000 0.938 82 D HN 0.254 nan 8.370 nan 0.000 0.508 83 L N 0.871 122.178 121.223 0.140 0.000 2.559 83 L HA 0.305 4.646 4.340 0.001 0.000 0.274 83 L C 1.177 178.127 176.870 0.133 0.000 1.205 83 L CA 0.599 55.514 54.840 0.125 0.000 0.907 83 L CB 0.425 42.518 42.059 0.057 0.000 1.153 83 L HN 0.136 nan 8.230 nan 0.000 0.490 84 G N 2.442 111.347 108.800 0.175 0.000 2.333 84 G HA2 0.288 4.249 3.960 0.001 0.000 0.288 84 G HA3 0.288 4.249 3.960 0.001 0.000 0.288 84 G C -1.855 173.143 174.900 0.163 0.000 1.286 84 G CA -0.780 44.386 45.100 0.110 0.000 0.865 84 G HN 0.297 nan 8.290 nan 0.000 0.506 85 V N 0.524 120.489 119.914 0.085 0.000 2.435 85 V HA 0.575 4.696 4.120 0.001 0.000 0.290 85 V C -1.023 175.043 176.094 -0.048 0.000 1.030 85 V CA -0.682 61.652 62.300 0.058 0.000 0.881 85 V CB 1.205 33.035 31.823 0.011 0.000 0.983 85 V HN 0.542 nan 8.190 nan 0.000 0.445 86 Y N 3.989 124.202 120.300 -0.145 0.000 2.328 86 Y HA 0.599 5.149 4.550 0.001 0.000 0.337 86 Y C -0.202 175.579 175.900 -0.198 0.000 1.008 86 Y CA -1.040 57.064 58.100 0.008 0.000 1.129 86 Y CB 1.032 39.589 38.460 0.162 0.000 1.185 86 Y HN 0.474 nan 8.280 nan 0.000 0.476 87 F N 2.504 122.680 119.950 0.377 0.000 2.421 87 F HA 0.507 5.034 4.527 0.001 0.000 0.337 87 F C 0.130 176.065 175.800 0.224 0.000 1.105 87 F CA -1.075 57.102 58.000 0.294 0.000 1.049 87 F CB 0.962 40.118 39.000 0.260 0.000 1.139 87 F HN 0.489 nan 8.300 nan 0.000 0.479 88 c N 1.187 119.786 118.600 -0.001 0.000 2.358 88 c HA 0.919 5.489 4.570 0.001 0.000 0.342 88 c C -0.094 173.897 174.090 -0.165 0.000 1.234 88 c CA -0.867 55.138 56.329 -0.540 0.000 1.969 88 c CB 0.157 42.002 42.510 -1.109 0.000 2.346 88 c HN 0.893 nan 8.230 nan 0.000 0.525 89 S N 1.819 117.411 115.700 -0.180 0.000 2.588 89 S HA 0.766 5.236 4.470 0.001 0.000 0.275 89 S C -1.337 173.109 174.600 -0.257 0.000 1.130 89 S CA -0.635 57.380 58.200 -0.308 0.000 0.855 89 S CB 1.565 64.305 63.200 -0.766 0.000 1.116 89 S HN 1.058 nan 8.310 nan 0.000 0.472 90 Q N 0.298 119.935 119.800 -0.271 0.000 2.282 90 Q HA 0.756 5.097 4.340 0.001 0.000 0.260 90 Q C -0.311 175.580 176.000 -0.181 0.000 0.964 90 Q CA -0.612 55.091 55.803 -0.167 0.000 0.880 90 Q CB 1.586 30.265 28.738 -0.100 0.000 1.286 90 Q HN 0.693 nan 8.270 nan 0.000 0.445 91 S N 0.369 115.963 115.700 -0.177 0.000 2.754 91 S HA 0.152 4.623 4.470 0.001 0.000 0.247 91 S C 0.434 174.861 174.600 -0.289 0.000 1.031 91 S CA -0.290 57.587 58.200 -0.538 0.000 1.014 91 S CB 0.264 62.950 63.200 -0.856 0.000 0.918 91 S HN 0.636 nan 8.310 nan 0.000 0.519 92 T N 1.695 116.238 114.554 -0.017 0.000 2.937 92 T HA 0.087 4.437 4.350 0.001 0.000 0.260 92 T C -0.193 174.563 174.700 0.093 0.000 1.051 92 T CA 1.170 63.316 62.100 0.077 0.000 1.141 92 T CB -0.138 68.911 68.868 0.301 0.000 0.879 92 T HN 0.549 nan 8.240 nan 0.000 0.459 93 H N 0.068 119.199 119.070 0.102 0.000 2.505 93 H HA 0.517 5.073 4.556 0.001 0.000 0.338 93 H C -0.691 174.725 175.328 0.146 0.000 1.057 93 H CA -0.704 55.408 56.048 0.106 0.000 1.202 93 H CB 1.017 30.821 29.762 0.071 0.000 1.466 93 H HN -0.079 nan 8.280 nan 0.000 0.499 94 V N 5.492 125.480 119.914 0.124 0.000 2.555 94 V HA 0.171 4.292 4.120 0.001 0.000 0.286 94 V C -1.773 174.309 176.094 -0.021 0.000 1.044 94 V CA -1.351 60.892 62.300 -0.095 0.000 1.026 94 V CB 0.343 32.047 31.823 -0.198 0.000 0.981 94 V HN 0.732 nan 8.190 nan 0.000 0.480 95 P HA 0.276 nan 4.420 nan 0.000 0.279 95 P C -0.993 176.333 177.300 0.043 0.000 1.239 95 P CA -0.533 62.509 63.100 -0.097 0.000 0.789 95 P CB 0.219 31.890 31.700 -0.048 0.000 0.933 96 Y N 0.729 121.011 120.300 -0.030 0.000 2.569 96 Y HA 0.212 4.763 4.550 0.001 0.000 0.332 96 Y C 1.237 177.075 175.900 -0.103 0.000 1.120 96 Y CA 0.115 58.154 58.100 -0.101 0.000 1.416 96 Y CB -0.545 37.834 38.460 -0.134 0.000 1.210 96 Y HN 0.215 nan 8.280 nan 0.000 0.528 97 T N 4.724 119.277 114.554 -0.002 0.000 2.912 97 T HA 0.649 4.999 4.350 0.001 0.000 0.288 97 T C -0.800 173.790 174.700 -0.184 0.000 1.030 97 T CA -0.497 61.604 62.100 0.002 0.000 1.020 97 T CB 0.773 69.661 68.868 0.035 0.000 1.056 97 T HN 0.175 nan 8.240 nan 0.000 0.480 98 F N 0.265 120.221 119.950 0.010 0.000 2.541 98 F HA 0.667 5.195 4.527 0.001 0.000 0.331 98 F C 1.178 177.019 175.800 0.069 0.000 1.057 98 F CA -0.753 57.260 58.000 0.022 0.000 0.975 98 F CB 0.983 39.968 39.000 -0.025 0.000 1.246 98 F HN 0.685 nan 8.300 nan 0.000 0.484 99 G N -0.018 108.959 108.800 0.295 0.000 2.570 99 G HA2 0.371 4.331 3.960 0.001 0.000 0.276 99 G HA3 0.371 4.331 3.960 0.001 0.000 0.276 99 G C 0.967 176.041 174.900 0.290 0.000 1.346 99 G CA -0.115 45.105 45.100 0.200 0.000 1.034 99 G HN 0.871 nan 8.290 nan 0.000 0.512 100 G N -1.503 107.397 108.800 0.167 0.000 2.408 100 G HA2 0.456 4.416 3.960 0.001 0.000 0.213 100 G HA3 0.456 4.416 3.960 0.001 0.000 0.213 100 G C 0.903 175.855 174.900 0.088 0.000 1.177 100 G CA 1.003 46.196 45.100 0.154 0.000 0.802 100 G HN 2.066 nan 8.290 nan 0.000 0.533 101 G N -1.751 106.973 108.800 -0.126 0.000 2.885 101 G HA2 0.258 4.218 3.960 0.001 0.000 0.685 101 G HA3 0.258 4.218 3.960 0.001 0.000 0.685 101 G C -0.659 174.139 174.900 -0.171 0.000 1.216 101 G CA -0.338 44.465 45.100 -0.495 0.000 0.790 101 G HN 0.559 nan 8.290 nan 0.000 0.631 102 T N 1.898 116.393 114.554 -0.100 0.000 2.797 102 T HA 0.528 4.878 4.350 0.001 0.000 0.279 102 T C 0.417 175.149 174.700 0.054 0.000 0.991 102 T CA -0.569 61.537 62.100 0.010 0.000 0.979 102 T CB 1.790 70.686 68.868 0.046 0.000 0.943 102 T HN 0.657 nan 8.240 nan 0.000 0.444 103 K N 4.074 124.505 120.400 0.053 0.000 2.206 103 K HA 0.245 4.565 4.320 0.001 0.000 0.268 103 K C -0.210 176.451 176.600 0.101 0.000 1.111 103 K CA -0.614 55.726 56.287 0.088 0.000 0.955 103 K CB 0.085 32.627 32.500 0.070 0.000 1.406 103 K HN 0.423 nan 8.250 nan 0.000 0.427 104 L N 4.729 126.044 121.223 0.152 0.000 2.456 104 L HA 0.124 4.465 4.340 0.001 0.000 0.277 104 L C -0.496 176.438 176.870 0.106 0.000 1.124 104 L CA 0.707 55.606 54.840 0.099 0.000 0.880 104 L CB 0.319 42.449 42.059 0.118 0.000 1.192 104 L HN 0.718 nan 8.230 nan 0.000 0.463 105 E N 5.406 125.658 120.200 0.086 0.000 2.130 105 E HA 0.286 4.636 4.350 0.001 0.000 0.284 105 E C -0.210 176.448 176.600 0.096 0.000 1.018 105 E CA -0.666 55.799 56.400 0.108 0.000 0.817 105 E CB 1.709 31.487 29.700 0.131 0.000 1.078 105 E HN 0.475 nan 8.360 nan 0.000 0.396 106 I N 2.922 123.540 120.570 0.080 0.000 2.575 106 I HA 0.025 4.195 4.170 0.001 0.000 0.285 106 I C 0.686 176.859 176.117 0.095 0.000 1.085 106 I CA 0.249 61.576 61.300 0.045 0.000 1.403 106 I CB 0.814 38.806 38.000 -0.012 0.000 1.409 106 I HN 0.464 nan 8.210 nan 0.000 0.557 107 K N 6.485 126.921 120.400 0.060 0.000 3.045 107 K HA 0.197 4.518 4.320 0.001 0.000 0.214 107 K C 0.319 176.907 176.600 -0.020 0.000 1.213 107 K CA -0.574 55.791 56.287 0.129 0.000 1.111 107 K CB 0.210 32.783 32.500 0.120 0.000 1.454 107 K HN 0.564 nan 8.250 nan 0.000 0.498 108 R N -0.010 120.298 120.500 -0.320 0.000 2.863 108 R HA 0.265 4.606 4.340 0.001 0.000 0.273 108 R C -0.106 175.971 176.300 -0.371 0.000 1.057 108 R CA -0.253 55.581 56.100 -0.444 0.000 1.191 108 R CB 0.232 30.160 30.300 -0.620 0.000 1.104 108 R HN 0.141 nan 8.270 nan 0.000 0.519 109 A N 1.405 124.113 122.820 -0.187 0.000 2.386 109 A HA 0.114 4.434 4.320 0.001 0.000 0.248 109 A C -0.276 177.343 177.584 0.057 0.000 1.082 109 A CA -0.580 51.445 52.037 -0.020 0.000 0.789 109 A CB 0.072 19.070 19.000 -0.003 0.000 1.025 109 A HN 0.840 nan 8.150 nan 0.000 0.490 110 D N 0.094 120.631 120.400 0.228 0.000 2.370 110 D HA 0.378 5.019 4.640 0.001 0.000 0.235 110 D C 0.183 176.645 176.300 0.269 0.000 1.228 110 D CA 1.383 55.606 54.000 0.373 0.000 0.884 110 D CB 0.586 41.581 40.800 0.325 0.000 1.201 110 D HN 0.767 nan 8.370 nan 0.000 0.456 111 A N -0.367 122.663 122.820 0.350 0.000 2.572 111 A HA 0.678 4.998 4.320 0.001 0.000 0.295 111 A C -1.374 176.283 177.584 0.122 0.000 1.072 111 A CA -0.550 51.619 52.037 0.220 0.000 0.691 111 A CB 1.983 21.121 19.000 0.230 0.000 1.291 111 A HN 0.612 nan 8.150 nan 0.000 0.404 112 A N 1.884 124.720 122.820 0.027 0.000 2.365 112 A HA 0.911 5.232 4.320 0.001 0.000 0.318 112 A C -2.830 174.723 177.584 -0.051 0.000 1.091 112 A CA -1.737 50.229 52.037 -0.119 0.000 0.763 112 A CB 0.548 19.481 19.000 -0.111 0.000 1.248 112 A HN 0.589 nan 8.150 nan 0.000 0.442 113 P HA 0.244 nan 4.420 nan 0.000 0.269 113 P C -0.399 176.905 177.300 0.007 0.000 1.209 113 P CA 0.238 63.313 63.100 -0.042 0.000 0.776 113 P CB 0.411 31.976 31.700 -0.224 0.000 0.876 114 T N 1.547 116.145 114.554 0.073 0.000 3.145 114 T HA 0.254 4.605 4.350 0.001 0.000 0.362 114 T C 0.222 174.973 174.700 0.085 0.000 1.340 114 T CA -0.502 61.637 62.100 0.065 0.000 1.069 114 T CB -0.245 68.670 68.868 0.078 0.000 1.129 114 T HN 0.080 nan 8.240 nan 0.000 0.585 115 V N 3.139 123.074 119.914 0.035 0.000 2.599 115 V HA 0.245 4.365 4.120 0.001 0.000 0.300 115 V C 0.475 176.601 176.094 0.054 0.000 1.034 115 V CA -0.041 62.273 62.300 0.023 0.000 1.115 115 V CB 0.371 32.169 31.823 -0.043 0.000 0.934 115 V HN 0.857 nan 8.190 nan 0.000 0.485 116 S N 5.529 121.289 115.700 0.101 0.000 2.736 116 S HA 0.575 5.045 4.470 0.001 0.000 0.285 116 S C -0.542 174.094 174.600 0.061 0.000 1.163 116 S CA -0.630 57.619 58.200 0.082 0.000 1.025 116 S CB 1.138 64.492 63.200 0.256 0.000 1.030 116 S HN 0.481 nan 8.310 nan 0.000 0.486 117 I N 2.305 122.849 120.570 -0.043 0.000 2.581 117 I HA 0.417 4.588 4.170 0.001 0.000 0.288 117 I C -0.742 175.221 176.117 -0.256 0.000 1.047 117 I CA -0.248 61.077 61.300 0.041 0.000 1.374 117 I CB 0.078 38.215 38.000 0.228 0.000 1.423 117 I HN 0.525 nan 8.210 nan 0.000 0.549 118 F N 4.934 124.842 119.950 -0.069 0.000 2.553 118 F HA 0.394 4.921 4.527 0.001 0.000 0.335 118 F C -2.124 173.498 175.800 -0.295 0.000 1.148 118 F CA -2.116 55.767 58.000 -0.194 0.000 0.963 118 F CB 1.500 40.395 39.000 -0.176 0.000 1.217 118 F HN 0.227 nan 8.300 nan 0.000 0.441 119 P HA 0.064 nan 4.420 nan 0.000 0.268 119 P C -2.539 174.635 177.300 -0.210 0.000 1.208 119 P CA -1.092 61.719 63.100 -0.482 0.000 0.777 119 P CB -0.216 31.008 31.700 -0.792 0.000 0.875 120 P HA -0.009 nan 4.420 nan 0.000 0.262 120 P C 0.379 177.592 177.300 -0.145 0.000 1.199 120 P CA 0.262 63.203 63.100 -0.265 0.000 0.763 120 P CB -0.122 31.292 31.700 -0.477 0.000 0.790 121 S N 2.031 117.675 115.700 -0.093 0.000 2.563 121 S HA -0.018 4.453 4.470 0.001 0.000 0.269 121 S C 1.336 175.912 174.600 -0.040 0.000 1.364 121 S CA 0.122 58.293 58.200 -0.048 0.000 1.010 121 S CB 0.125 63.305 63.200 -0.034 0.000 0.877 121 S HN 0.328 nan 8.310 nan 0.000 0.549 122 S N 0.915 116.606 115.700 -0.015 0.000 2.522 122 S HA 0.025 4.496 4.470 0.001 0.000 0.227 122 S C 1.463 176.058 174.600 -0.008 0.000 0.986 122 S CA 0.612 58.810 58.200 -0.004 0.000 0.929 122 S CB -0.469 62.736 63.200 0.009 0.000 0.769 122 S HN 0.766 nan 8.310 nan 0.000 0.529 123 E N 1.149 121.341 120.200 -0.015 0.000 2.107 123 E HA -0.051 4.300 4.350 0.001 0.000 0.191 123 E C 2.003 178.590 176.600 -0.022 0.000 0.982 123 E CA 0.713 57.105 56.400 -0.015 0.000 0.809 123 E CB -0.164 29.527 29.700 -0.016 0.000 0.756 123 E HN 0.458 nan 8.360 nan 0.000 0.459 124 Q N 0.060 119.837 119.800 -0.038 0.000 2.083 124 Q HA -0.031 4.309 4.340 0.001 0.000 0.198 124 Q C 2.051 178.025 176.000 -0.044 0.000 0.969 124 Q CA 0.701 56.474 55.803 -0.049 0.000 0.838 124 Q CB 0.010 28.702 28.738 -0.078 0.000 0.900 124 Q HN 0.286 nan 8.270 nan 0.000 0.436 125 L N 0.135 121.333 121.223 -0.041 0.000 2.191 125 L HA -0.192 4.148 4.340 0.001 0.000 0.212 125 L C 2.347 179.221 176.870 0.008 0.000 1.103 125 L CA 1.170 56.004 54.840 -0.011 0.000 0.769 125 L CB -0.445 41.623 42.059 0.015 0.000 0.908 125 L HN 0.287 nan 8.230 nan 0.000 0.438 126 T N -0.587 113.969 114.554 0.002 0.000 2.622 126 T HA -0.159 4.192 4.350 0.001 0.000 0.266 126 T C 1.263 175.964 174.700 0.001 0.000 1.047 126 T CA 1.608 63.711 62.100 0.005 0.000 1.159 126 T CB -0.288 68.581 68.868 0.001 0.000 0.863 126 T HN 0.463 nan 8.240 nan 0.000 0.422 127 S N 1.003 116.699 115.700 -0.007 0.000 4.183 127 S HA 0.465 4.936 4.470 0.001 0.000 0.195 127 S C 1.486 176.080 174.600 -0.008 0.000 1.421 127 S CA -0.066 58.129 58.200 -0.008 0.000 0.920 127 S CB -0.423 62.770 63.200 -0.012 0.000 1.525 127 S HN 0.720 nan 8.310 nan 0.000 0.447 128 G N 0.909 109.709 108.800 -0.000 0.000 2.230 128 G HA2 -0.134 3.826 3.960 0.001 0.000 0.270 128 G HA3 -0.134 3.826 3.960 0.001 0.000 0.270 128 G C 0.448 175.348 174.900 0.000 0.000 0.987 128 G CA 0.169 45.270 45.100 0.003 0.000 0.664 128 G HN 1.442 nan 8.290 nan 0.000 0.539 129 G N -1.789 107.004 108.800 -0.013 0.000 2.696 129 G HA2 0.878 4.839 3.960 0.001 0.000 0.295 129 G HA3 0.878 4.839 3.960 0.001 0.000 0.295 129 G C -0.739 174.124 174.900 -0.061 0.000 1.398 129 G CA 0.256 45.341 45.100 -0.026 0.000 0.920 129 G HN 1.508 nan 8.290 nan 0.000 0.492 130 A N 0.136 122.898 122.820 -0.097 0.000 2.413 130 A HA 0.911 5.232 4.320 0.001 0.000 0.307 130 A C -0.361 177.058 177.584 -0.275 0.000 1.087 130 A CA -0.678 51.227 52.037 -0.220 0.000 0.750 130 A CB 1.955 20.754 19.000 -0.335 0.000 1.296 130 A HN 1.070 nan 8.150 nan 0.000 0.423 131 S N 0.435 115.944 115.700 -0.319 0.000 2.707 131 S HA 0.445 4.915 4.470 0.001 0.000 0.303 131 S C -0.635 173.765 174.600 -0.333 0.000 1.132 131 S CA -0.461 57.568 58.200 -0.285 0.000 1.046 131 S CB 1.341 64.429 63.200 -0.187 0.000 1.004 131 S HN 0.702 nan 8.310 nan 0.000 0.483 132 V N 3.951 123.624 119.914 -0.403 0.000 2.415 132 V HA 0.215 4.336 4.120 0.001 0.000 0.267 132 V C 0.268 176.298 176.094 -0.105 0.000 1.042 132 V CA -0.511 61.610 62.300 -0.299 0.000 1.000 132 V CB 0.337 31.888 31.823 -0.453 0.000 1.015 132 V HN 0.624 nan 8.190 nan 0.000 0.478 133 V N 4.864 124.772 119.914 -0.010 0.000 2.509 133 V HA 0.313 4.434 4.120 0.001 0.000 0.284 133 V C 0.237 176.368 176.094 0.062 0.000 1.047 133 V CA -0.289 61.987 62.300 -0.041 0.000 0.952 133 V CB 1.502 33.128 31.823 -0.328 0.000 0.988 133 V HN 1.040 nan 8.190 nan 0.000 0.469 134 C N 6.486 125.791 119.300 0.009 0.000 2.408 134 C HA 0.722 5.182 4.460 0.001 0.000 0.321 134 C C -0.781 174.059 174.990 -0.250 0.000 1.245 134 C CA -0.735 58.226 59.018 -0.094 0.000 1.523 134 C CB 0.263 27.883 27.740 -0.200 0.000 2.178 134 C HN 0.697 nan 8.230 nan 0.000 0.488 135 F N 6.865 126.896 119.950 0.134 0.000 2.311 135 F HA 0.401 4.928 4.527 0.001 0.000 0.371 135 F C 0.408 176.247 175.800 0.065 0.000 1.083 135 F CA -0.898 57.151 58.000 0.081 0.000 1.113 135 F CB 0.670 39.733 39.000 0.104 0.000 1.349 135 F HN 0.352 nan 8.300 nan 0.000 0.470 136 L N 4.335 125.663 121.223 0.176 0.000 2.536 136 L HA 0.197 4.537 4.340 0.001 0.000 0.282 136 L C 0.077 177.125 176.870 0.297 0.000 1.147 136 L CA 0.048 54.953 54.840 0.108 0.000 0.936 136 L CB -0.599 41.407 42.059 -0.089 0.000 1.279 136 L HN 0.484 nan 8.230 nan 0.000 0.461 137 N N 2.233 121.095 118.700 0.271 0.000 2.476 137 N HA 0.151 4.892 4.740 0.001 0.000 0.276 137 N C 0.412 176.123 175.510 0.335 0.000 1.204 137 N CA -0.678 52.552 53.050 0.300 0.000 0.974 137 N CB 0.736 39.326 38.487 0.172 0.000 1.204 137 N HN 0.373 nan 8.380 nan 0.000 0.543 138 N N -0.357 118.480 118.700 0.229 0.000 2.696 138 N HA -0.225 4.516 4.740 0.001 0.000 0.254 138 N C -0.706 174.962 175.510 0.264 0.000 0.988 138 N CA 0.644 53.794 53.050 0.167 0.000 0.775 138 N CB -1.329 37.221 38.487 0.106 0.000 0.933 138 N HN 0.375 nan 8.380 nan 0.000 0.539 139 F N -1.694 118.348 119.950 0.153 0.000 2.348 139 F HA 0.748 5.276 4.527 0.001 0.000 0.308 139 F C 0.091 176.104 175.800 0.354 0.000 1.175 139 F CA -1.377 56.727 58.000 0.173 0.000 1.080 139 F CB 0.637 39.695 39.000 0.097 0.000 1.341 139 F HN 0.035 nan 8.300 nan 0.000 0.518 140 Y N 0.679 121.284 120.300 0.509 0.000 2.318 140 Y HA 0.322 4.872 4.550 0.001 0.000 0.317 140 Y C -3.132 173.064 175.900 0.493 0.000 1.290 140 Y CA -2.019 56.347 58.100 0.443 0.000 1.177 140 Y CB 1.632 40.242 38.460 0.251 0.000 1.307 140 Y HN 0.538 nan 8.280 nan 0.000 0.428 141 P HA 0.174 nan 4.420 nan 0.000 0.281 141 P C -0.267 176.909 177.300 -0.207 0.000 1.249 141 P CA -0.399 62.353 63.100 -0.581 0.000 0.810 141 P CB 1.533 32.915 31.700 -0.531 0.000 1.008 142 K N 0.328 120.357 120.400 -0.618 0.000 2.293 142 K HA -0.135 4.185 4.320 0.001 0.000 0.204 142 K C -0.097 176.419 176.600 -0.139 0.000 1.045 142 K CA 1.173 57.107 56.287 -0.587 0.000 0.933 142 K CB -0.623 31.087 32.500 -1.317 0.000 0.736 142 K HN 0.270 nan 8.250 nan 0.000 0.463 143 D N 1.616 121.916 120.400 -0.166 0.000 2.383 143 D HA 0.198 4.838 4.640 0.001 0.000 0.245 143 D C -0.634 175.663 176.300 -0.005 0.000 1.263 143 D CA 0.276 54.215 54.000 -0.102 0.000 0.936 143 D CB 0.336 41.044 40.800 -0.153 0.000 1.053 143 D HN 0.238 nan 8.370 nan 0.000 0.507 144 I N 2.222 122.874 120.570 0.137 0.000 2.646 144 I HA 0.249 4.419 4.170 0.001 0.000 0.299 144 I C -0.546 175.631 176.117 0.101 0.000 1.036 144 I CA -0.810 60.556 61.300 0.109 0.000 1.074 144 I CB 1.953 39.910 38.000 -0.072 0.000 1.258 144 I HN 0.007 nan 8.210 nan 0.000 0.430 145 N N 5.046 123.770 118.700 0.039 0.000 2.399 145 N HA 0.436 5.176 4.740 0.001 0.000 0.280 145 N C -1.619 173.890 175.510 -0.002 0.000 1.008 145 N CA -0.248 52.832 53.050 0.050 0.000 0.894 145 N CB 2.006 40.509 38.487 0.028 0.000 1.273 145 N HN 0.215 nan 8.380 nan 0.000 0.486 146 V N 3.090 123.004 119.914 -0.000 0.000 2.448 146 V HA 0.400 4.521 4.120 0.001 0.000 0.295 146 V C -0.226 175.829 176.094 -0.066 0.000 1.025 146 V CA -0.692 61.550 62.300 -0.096 0.000 0.859 146 V CB 1.612 33.316 31.823 -0.199 0.000 0.988 146 V HN 0.458 nan 8.190 nan 0.000 0.431 147 K N 4.464 124.811 120.400 -0.088 0.000 2.339 147 K HA 0.429 4.750 4.320 0.001 0.000 0.264 147 K C -1.384 175.212 176.600 -0.007 0.000 0.986 147 K CA -0.400 55.879 56.287 -0.012 0.000 0.866 147 K CB 0.687 33.189 32.500 0.002 0.000 1.103 147 K HN 0.515 nan 8.250 nan 0.000 0.441 148 W N 3.503 124.808 121.300 0.008 0.000 2.376 148 W HA 0.436 5.097 4.660 0.001 0.000 0.322 148 W C 0.132 176.652 176.519 0.002 0.000 1.160 148 W CA -0.435 56.919 57.345 0.014 0.000 1.218 148 W CB 1.107 30.583 29.460 0.027 0.000 1.205 148 W HN 0.204 nan 8.180 nan 0.000 0.559 149 K N 3.620 124.194 120.400 0.290 0.000 2.463 149 K HA 0.444 4.764 4.320 0.001 0.000 0.255 149 K C -0.911 175.732 176.600 0.073 0.000 0.942 149 K CA -0.774 55.589 56.287 0.125 0.000 0.814 149 K CB 1.739 34.271 32.500 0.053 0.000 1.122 149 K HN 0.340 nan 8.250 nan 0.000 0.425 150 I N 3.179 123.721 120.570 -0.046 0.000 2.312 150 I HA 0.005 4.176 4.170 0.001 0.000 0.291 150 I C -0.138 175.779 176.117 -0.334 0.000 1.031 150 I CA 0.021 61.157 61.300 -0.274 0.000 1.293 150 I CB 0.754 38.544 38.000 -0.351 0.000 1.403 150 I HN 0.701 nan 8.210 nan 0.000 0.484 151 D N 5.957 126.115 120.400 -0.404 0.000 2.735 151 D HA -0.191 4.450 4.640 0.001 0.000 0.235 151 D C 1.111 177.320 176.300 -0.151 0.000 1.175 151 D CA 1.498 55.335 54.000 -0.272 0.000 0.683 151 D CB -0.665 39.999 40.800 -0.226 0.000 1.008 151 D HN 1.089 nan 8.370 nan 0.000 0.416 152 G N -1.069 107.661 108.800 -0.117 0.000 2.212 152 G HA2 -0.311 3.649 3.960 0.001 0.000 0.266 152 G HA3 -0.311 3.649 3.960 0.001 0.000 0.266 152 G C 0.379 175.250 174.900 -0.048 0.000 0.978 152 G CA 0.880 45.941 45.100 -0.066 0.000 0.632 152 G HN 0.955 nan 8.290 nan 0.000 0.537 153 S N -0.165 115.500 115.700 -0.059 0.000 2.532 153 S HA 0.588 5.058 4.470 0.001 0.000 0.301 153 S C -0.093 174.499 174.600 -0.013 0.000 1.083 153 S CA -0.375 57.806 58.200 -0.033 0.000 1.025 153 S CB 1.210 64.389 63.200 -0.036 0.000 1.056 153 S HN 0.317 nan 8.310 nan 0.000 0.494 154 E N 1.598 121.804 120.200 0.010 0.000 2.415 154 E HA 0.195 4.546 4.350 0.001 0.000 0.260 154 E C -0.840 175.783 176.600 0.038 0.000 1.016 154 E CA 0.154 56.576 56.400 0.037 0.000 0.924 154 E CB 0.461 30.183 29.700 0.036 0.000 0.961 154 E HN 0.319 nan 8.360 nan 0.000 0.459 155 V N 4.287 124.242 119.914 0.068 0.000 2.398 155 V HA 0.089 4.210 4.120 0.001 0.000 0.286 155 V C 0.428 176.564 176.094 0.070 0.000 1.026 155 V CA -0.744 61.583 62.300 0.045 0.000 0.868 155 V CB 1.623 33.452 31.823 0.009 0.000 0.982 155 V HN 0.609 nan 8.190 nan 0.000 0.443 156 Q N 3.753 123.581 119.800 0.047 0.000 2.211 156 Q HA 0.246 4.587 4.340 0.001 0.000 0.231 156 Q C 0.077 176.103 176.000 0.043 0.000 0.865 156 Q CA 0.049 55.885 55.803 0.056 0.000 0.997 156 Q CB 0.192 28.958 28.738 0.047 0.000 1.101 156 Q HN 0.889 nan 8.270 nan 0.000 0.468 157 N N -2.312 116.402 118.700 0.024 0.000 2.357 157 N HA 0.216 4.957 4.740 0.001 0.000 0.284 157 N C 0.431 175.936 175.510 -0.008 0.000 1.236 157 N CA 0.338 53.395 53.050 0.011 0.000 0.774 157 N CB 1.476 39.966 38.487 0.005 0.000 1.534 157 N HN 0.089 nan 8.380 nan 0.000 0.478 158 G N 0.256 109.053 108.800 -0.005 0.000 2.352 158 G HA2 -0.243 3.717 3.960 0.001 0.000 0.295 158 G HA3 -0.243 3.717 3.960 0.001 0.000 0.295 158 G C 0.014 174.899 174.900 -0.024 0.000 0.991 158 G CA 0.966 46.054 45.100 -0.020 0.000 0.796 158 G HN 0.525 nan 8.290 nan 0.000 0.511 159 V N -0.345 119.578 119.914 0.015 0.000 2.649 159 V HA 0.623 4.743 4.120 0.001 0.000 0.292 159 V C 0.462 176.592 176.094 0.059 0.000 1.055 159 V CA -0.300 62.041 62.300 0.068 0.000 1.023 159 V CB 1.776 33.681 31.823 0.137 0.000 0.992 159 V HN 0.384 nan 8.190 nan 0.000 0.480 160 L N 4.539 125.799 121.223 0.061 0.000 2.595 160 L HA 0.483 4.824 4.340 0.001 0.000 0.259 160 L C -0.573 176.278 176.870 -0.033 0.000 1.033 160 L CA -0.070 54.782 54.840 0.020 0.000 0.901 160 L CB 1.177 43.243 42.059 0.011 0.000 1.151 160 L HN 0.568 nan 8.230 nan 0.000 0.453 161 N N 1.866 120.497 118.700 -0.115 0.000 2.470 161 N HA 0.290 5.030 4.740 0.001 0.000 0.268 161 N C -0.476 174.816 175.510 -0.364 0.000 1.136 161 N CA 0.043 52.866 53.050 -0.378 0.000 0.961 161 N CB 1.721 39.764 38.487 -0.741 0.000 1.067 161 N HN 0.478 nan 8.380 nan 0.000 0.468 162 S N 2.691 118.191 115.700 -0.333 0.000 2.473 162 S HA 0.518 4.988 4.470 0.001 0.000 0.307 162 S C -1.185 173.332 174.600 -0.138 0.000 1.094 162 S CA -0.798 57.325 58.200 -0.130 0.000 1.070 162 S CB 0.582 63.779 63.200 -0.005 0.000 1.019 162 S HN 0.397 nan 8.310 nan 0.000 0.480 163 W N 3.202 124.565 121.300 0.106 0.000 2.573 163 W HA 0.349 5.009 4.660 0.001 0.000 0.326 163 W C 0.208 176.783 176.519 0.094 0.000 1.049 163 W CA -0.656 56.758 57.345 0.114 0.000 1.220 163 W CB 1.822 31.340 29.460 0.096 0.000 1.373 163 W HN 0.529 nan 8.180 nan 0.000 0.507 164 T N 1.627 116.362 114.554 0.302 0.000 2.824 164 T HA 0.105 4.456 4.350 0.001 0.000 0.277 164 T C -0.412 174.422 174.700 0.224 0.000 0.975 164 T CA -0.341 61.874 62.100 0.192 0.000 0.966 164 T CB 0.926 69.860 68.868 0.109 0.000 1.054 164 T HN 0.109 nan 8.240 nan 0.000 0.533 165 D N 0.870 121.358 120.400 0.146 0.000 2.193 165 D HA 0.180 4.821 4.640 0.001 0.000 0.249 165 D C 0.033 176.342 176.300 0.015 0.000 1.034 165 D CA -0.423 53.657 54.000 0.133 0.000 0.902 165 D CB 1.057 41.911 40.800 0.089 0.000 1.182 165 D HN 0.419 nan 8.370 nan 0.000 0.436 166 Q N 1.622 121.354 119.800 -0.114 0.000 2.398 166 Q HA -0.132 4.209 4.340 0.001 0.000 0.329 166 Q C -0.634 175.242 176.000 -0.208 0.000 1.079 166 Q CA 0.434 55.965 55.803 -0.455 0.000 1.041 166 Q CB 0.349 28.794 28.738 -0.490 0.000 1.084 166 Q HN 0.340 nan 8.270 nan 0.000 0.386 167 D N 1.972 122.239 120.400 -0.221 0.000 2.424 167 D HA -0.024 4.616 4.640 0.001 0.000 0.244 167 D C 0.765 177.015 176.300 -0.084 0.000 1.134 167 D CA 0.580 54.510 54.000 -0.116 0.000 0.881 167 D CB 0.966 41.706 40.800 -0.100 0.000 1.191 167 D HN 0.560 nan 8.370 nan 0.000 0.445 168 S N 3.550 119.223 115.700 -0.046 0.000 2.335 168 S HA -0.199 4.272 4.470 0.001 0.000 0.216 168 S C 1.739 176.322 174.600 -0.029 0.000 1.032 168 S CA 1.220 59.404 58.200 -0.025 0.000 1.000 168 S CB -0.162 63.034 63.200 -0.006 0.000 0.928 168 S HN 0.555 nan 8.310 nan 0.000 0.434 169 K N 0.499 120.882 120.400 -0.027 0.000 2.283 169 K HA -0.077 4.244 4.320 0.001 0.000 0.202 169 K C 0.763 177.340 176.600 -0.039 0.000 1.048 169 K CA 1.580 57.851 56.287 -0.026 0.000 0.948 169 K CB -0.000 32.488 32.500 -0.019 0.000 0.742 169 K HN 0.709 nan 8.250 nan 0.000 0.458 170 D N -1.944 118.425 120.400 -0.053 0.000 2.636 170 D HA 0.030 4.670 4.640 0.001 0.000 0.270 170 D C -0.441 175.801 176.300 -0.097 0.000 1.430 170 D CA 0.018 53.980 54.000 -0.064 0.000 0.796 170 D CB 0.513 41.287 40.800 -0.044 0.000 1.117 170 D HN -0.055 nan 8.370 nan 0.000 0.480 171 S N -0.265 115.365 115.700 -0.117 0.000 3.257 171 S HA -0.184 4.287 4.470 0.001 0.000 0.300 171 S C 0.561 175.041 174.600 -0.200 0.000 1.275 171 S CA 1.554 59.653 58.200 -0.169 0.000 1.023 171 S CB -2.100 60.983 63.200 -0.194 0.000 1.180 171 S HN 0.846 nan 8.310 nan 0.000 0.660 172 T N -0.579 113.882 114.554 -0.155 0.000 2.902 172 T HA 0.714 5.064 4.350 0.001 0.000 0.283 172 T C -0.027 174.528 174.700 -0.243 0.000 1.009 172 T CA -0.734 61.311 62.100 -0.092 0.000 1.051 172 T CB 0.987 69.865 68.868 0.016 0.000 0.999 172 T HN 0.156 nan 8.240 nan 0.000 0.474 173 Y N 0.620 120.818 120.300 -0.170 0.000 2.340 173 Y HA 0.649 5.199 4.550 0.001 0.000 0.327 173 Y C 1.166 176.639 175.900 -0.711 0.000 1.321 173 Y CA -0.560 57.270 58.100 -0.450 0.000 1.433 173 Y CB 1.234 39.325 38.460 -0.616 0.000 1.373 173 Y HN 0.799 nan 8.280 nan 0.000 0.538 174 S N 0.630 116.097 115.700 -0.389 0.000 2.587 174 S HA 0.640 5.111 4.470 0.001 0.000 0.269 174 S C -1.648 173.142 174.600 0.318 0.000 1.154 174 S CA -0.917 57.296 58.200 0.021 0.000 0.824 174 S CB 1.805 65.061 63.200 0.092 0.000 1.118 174 S HN 0.593 nan 8.310 nan 0.000 0.462 175 M N 2.188 122.050 119.600 0.436 0.000 2.365 175 M HA 0.541 5.021 4.480 0.001 0.000 0.288 175 M C -1.500 174.878 176.300 0.131 0.000 1.152 175 M CA -0.204 55.221 55.300 0.208 0.000 0.948 175 M CB 1.954 34.682 32.600 0.213 0.000 1.729 175 M HN 0.617 nan 8.290 nan 0.000 0.487 176 S N 2.312 118.030 115.700 0.030 0.000 2.509 176 S HA 0.771 5.241 4.470 0.001 0.000 0.297 176 S C -1.140 173.393 174.600 -0.111 0.000 1.118 176 S CA -0.388 57.857 58.200 0.074 0.000 1.074 176 S CB 1.734 65.030 63.200 0.161 0.000 1.038 176 S HN 0.731 nan 8.310 nan 0.000 0.498 177 S N 2.899 118.551 115.700 -0.079 0.000 2.707 177 S HA 0.613 5.083 4.470 0.001 0.000 0.303 177 S C -1.104 173.611 174.600 0.191 0.000 1.132 177 S CA -0.472 57.713 58.200 -0.026 0.000 1.046 177 S CB 0.992 64.105 63.200 -0.145 0.000 1.004 177 S HN 0.782 nan 8.310 nan 0.000 0.483 178 T N 5.499 120.158 114.554 0.176 0.000 2.807 178 T HA 0.476 4.827 4.350 0.001 0.000 0.279 178 T C -0.788 173.949 174.700 0.062 0.000 0.993 178 T CA -0.479 61.695 62.100 0.123 0.000 0.970 178 T CB 1.070 69.933 68.868 -0.008 0.000 0.950 178 T HN 0.614 nan 8.240 nan 0.000 0.441 179 L N 2.959 124.068 121.223 -0.189 0.000 2.296 179 L HA 0.539 4.879 4.340 0.001 0.000 0.286 179 L C -0.379 176.295 176.870 -0.326 0.000 1.023 179 L CA -0.417 54.151 54.840 -0.454 0.000 0.812 179 L CB 1.444 42.813 42.059 -1.150 0.000 1.223 179 L HN 0.634 nan 8.230 nan 0.000 0.421 180 T N 5.459 119.885 114.554 -0.213 0.000 2.791 180 T HA 0.516 4.867 4.350 0.001 0.000 0.288 180 T C -0.055 174.567 174.700 -0.130 0.000 0.999 180 T CA -0.308 61.694 62.100 -0.164 0.000 0.952 180 T CB 1.059 69.864 68.868 -0.105 0.000 0.938 180 T HN 0.331 nan 8.240 nan 0.000 0.444 181 L N 2.011 123.160 121.223 -0.123 0.000 2.397 181 L HA 0.642 4.982 4.340 0.001 0.000 0.266 181 L C 1.423 178.289 176.870 -0.008 0.000 1.040 181 L CA -1.131 53.686 54.840 -0.038 0.000 0.800 181 L CB 1.075 43.149 42.059 0.024 0.000 1.324 181 L HN 0.632 nan 8.230 nan 0.000 0.469 182 T N -3.106 111.469 114.554 0.034 0.000 2.788 182 T HA 0.130 4.481 4.350 0.001 0.000 0.280 182 T C 0.908 175.650 174.700 0.070 0.000 0.984 182 T CA -0.346 61.774 62.100 0.033 0.000 0.972 182 T CB 1.066 69.956 68.868 0.035 0.000 1.039 182 T HN 0.634 nan 8.240 nan 0.000 0.530 183 K N 0.403 120.840 120.400 0.061 0.000 1.978 183 K HA -0.189 4.132 4.320 0.001 0.000 0.214 183 K C 1.835 178.523 176.600 0.146 0.000 1.049 183 K CA 2.238 58.586 56.287 0.102 0.000 0.939 183 K CB -0.544 31.996 32.500 0.066 0.000 0.721 183 K HN 0.710 nan 8.250 nan 0.000 0.441 184 D N 0.447 120.895 120.400 0.081 0.000 2.127 184 D HA -0.234 4.407 4.640 0.001 0.000 0.190 184 D C 1.823 178.154 176.300 0.052 0.000 1.000 184 D CA 1.420 55.449 54.000 0.048 0.000 0.839 184 D CB -0.282 40.530 40.800 0.020 0.000 0.955 184 D HN 0.449 nan 8.370 nan 0.000 0.446 185 E N -0.512 119.737 120.200 0.082 0.000 2.409 185 E HA -0.174 4.176 4.350 0.001 0.000 0.198 185 E C 1.833 178.607 176.600 0.290 0.000 1.024 185 E CA 0.154 56.630 56.400 0.127 0.000 0.861 185 E CB 0.025 29.816 29.700 0.153 0.000 0.788 185 E HN 0.279 nan 8.360 nan 0.000 0.521 186 Y N 1.757 122.130 120.300 0.121 0.000 2.092 186 Y HA -0.161 4.390 4.550 0.001 0.000 0.282 186 Y C 1.757 177.789 175.900 0.220 0.000 1.126 186 Y CA 1.840 60.036 58.100 0.160 0.000 1.111 186 Y CB -0.307 38.177 38.460 0.040 0.000 0.987 186 Y HN -0.017 nan 8.280 nan 0.000 0.489 187 E N 0.348 120.526 120.200 -0.036 0.000 2.265 187 E HA -0.195 4.155 4.350 0.001 0.000 0.196 187 E C 0.940 177.442 176.600 -0.162 0.000 0.996 187 E CA 1.061 57.364 56.400 -0.162 0.000 0.832 187 E CB -0.252 29.433 29.700 -0.026 0.000 0.756 187 E HN 0.552 nan 8.360 nan 0.000 0.491 188 R N 0.472 120.848 120.500 -0.206 0.000 4.141 188 R HA 0.277 4.617 4.340 0.001 0.000 0.281 188 R C -0.800 175.168 176.300 -0.553 0.000 1.608 188 R CA -0.031 55.889 56.100 -0.301 0.000 1.426 188 R CB -0.246 29.890 30.300 -0.273 0.000 1.432 188 R HN 0.053 nan 8.270 nan 0.000 0.708 189 H N -0.740 118.246 119.070 -0.139 0.000 3.094 189 H HA 0.210 4.767 4.556 0.001 0.000 0.346 189 H C -0.651 174.506 175.328 -0.286 0.000 1.238 189 H CA -1.191 54.732 56.048 -0.209 0.000 1.209 189 H CB 1.560 31.177 29.762 -0.241 0.000 1.911 189 H HN 0.245 nan 8.280 nan 0.000 0.540 190 N N -0.365 118.215 118.700 -0.200 0.000 2.382 190 N HA 0.114 4.855 4.740 0.001 0.000 0.200 190 N C -0.353 174.940 175.510 -0.360 0.000 1.122 190 N CA -0.058 52.862 53.050 -0.216 0.000 0.870 190 N CB 0.895 39.306 38.487 -0.127 0.000 1.176 190 N HN 0.181 nan 8.380 nan 0.000 0.474 191 S N -0.078 115.288 115.700 -0.556 0.000 2.509 191 S HA 0.583 5.054 4.470 0.001 0.000 0.297 191 S C -1.468 172.470 174.600 -1.103 0.000 1.118 191 S CA -0.458 57.379 58.200 -0.606 0.000 1.074 191 S CB 0.956 63.957 63.200 -0.332 0.000 1.038 191 S HN 0.158 nan 8.310 nan 0.000 0.498 192 Y N 0.381 120.483 120.300 -0.330 0.000 2.421 192 Y HA 0.481 5.032 4.550 0.001 0.000 0.339 192 Y C 0.134 176.011 175.900 -0.037 0.000 0.996 192 Y CA -0.714 57.261 58.100 -0.209 0.000 1.046 192 Y CB 2.277 40.504 38.460 -0.388 0.000 1.226 192 Y HN 0.440 nan 8.280 nan 0.000 0.445 193 T N 2.307 117.029 114.554 0.280 0.000 2.937 193 T HA 0.263 4.614 4.350 0.001 0.000 0.297 193 T C -1.374 173.459 174.700 0.222 0.000 0.991 193 T CA -0.522 61.704 62.100 0.209 0.000 0.990 193 T CB 0.691 69.608 68.868 0.080 0.000 0.991 193 T HN 0.779 nan 8.240 nan 0.000 0.440 194 C N 6.007 125.293 119.300 -0.024 0.000 2.239 194 C HA 0.699 5.159 4.460 0.001 0.000 0.325 194 C C 0.098 174.927 174.990 -0.269 0.000 1.231 194 C CA -0.530 58.208 59.018 -0.467 0.000 1.652 194 C CB -1.401 25.887 27.740 -0.753 0.000 2.284 194 C HN 0.986 nan 8.230 nan 0.000 0.499 195 E N 5.093 125.158 120.200 -0.225 0.000 2.191 195 E HA 0.682 5.033 4.350 0.001 0.000 0.263 195 E C -0.799 175.721 176.600 -0.133 0.000 0.881 195 E CA -0.593 55.723 56.400 -0.139 0.000 0.757 195 E CB 1.653 31.311 29.700 -0.069 0.000 1.147 195 E HN 0.786 nan 8.360 nan 0.000 0.414 196 A N 3.259 126.003 122.820 -0.126 0.000 2.301 196 A HA 0.567 4.888 4.320 0.001 0.000 0.312 196 A C -0.192 177.359 177.584 -0.055 0.000 1.182 196 A CA -0.585 51.385 52.037 -0.111 0.000 0.826 196 A CB 1.127 20.029 19.000 -0.164 0.000 1.134 196 A HN 0.650 nan 8.150 nan 0.000 0.501 197 T N 2.076 116.615 114.554 -0.025 0.000 2.859 197 T HA 0.614 4.965 4.350 0.001 0.000 0.281 197 T C 0.092 174.827 174.700 0.058 0.000 1.005 197 T CA -0.292 61.815 62.100 0.011 0.000 1.025 197 T CB 1.269 70.137 68.868 0.001 0.000 0.977 197 T HN 0.824 nan 8.240 nan 0.000 0.458 198 H N 1.410 120.454 119.070 -0.044 0.000 4.953 198 H HA 0.430 4.987 4.556 0.001 0.000 0.298 198 H C 0.172 175.492 175.328 -0.012 0.000 1.255 198 H CA -0.274 55.752 56.048 -0.036 0.000 0.289 198 H CB 0.815 30.546 29.762 -0.051 0.000 1.453 198 H HN 0.566 nan 8.280 nan 0.000 0.517 199 K N -0.351 120.021 120.400 -0.046 0.000 2.601 199 K HA 0.139 4.460 4.320 0.001 0.000 0.214 199 K C 0.537 177.242 176.600 0.175 0.000 1.628 199 K CA 0.730 57.022 56.287 0.009 0.000 1.036 199 K CB 0.662 33.102 32.500 -0.101 0.000 1.352 199 K HN 0.319 nan 8.250 nan 0.000 0.607 200 T N -0.031 114.756 114.554 0.389 0.000 3.014 200 T HA 0.021 4.372 4.350 0.001 0.000 0.263 200 T C 0.720 175.488 174.700 0.113 0.000 1.078 200 T CA 0.656 62.887 62.100 0.219 0.000 1.135 200 T CB 0.228 69.191 68.868 0.159 0.000 0.895 200 T HN 0.147 nan 8.240 nan 0.000 0.480 201 S N -0.272 115.493 115.700 0.108 0.000 2.575 201 S HA 0.372 4.842 4.470 0.001 0.000 0.278 201 S C 0.648 175.278 174.600 0.050 0.000 1.139 201 S CA -0.582 57.653 58.200 0.058 0.000 0.954 201 S CB 1.906 65.125 63.200 0.031 0.000 1.054 201 S HN -0.003 nan 8.310 nan 0.000 0.483 202 T N 2.489 117.063 114.554 0.033 0.000 3.055 202 T HA 0.135 4.485 4.350 0.001 0.000 0.265 202 T C 0.829 175.539 174.700 0.016 0.000 1.111 202 T CA 1.159 63.273 62.100 0.023 0.000 1.118 202 T CB -0.458 68.420 68.868 0.017 0.000 0.909 202 T HN 0.819 nan 8.240 nan 0.000 0.501 203 S N 1.868 117.577 115.700 0.014 0.000 2.617 203 S HA 0.609 5.079 4.470 0.001 0.000 0.283 203 S C -2.960 171.641 174.600 0.002 0.000 1.189 203 S CA -1.561 56.643 58.200 0.006 0.000 1.036 203 S CB 1.297 64.499 63.200 0.003 0.000 1.014 203 S HN 0.030 nan 8.310 nan 0.000 0.522 204 P HA 0.189 nan 4.420 nan 0.000 0.265 204 P C -0.401 176.884 177.300 -0.026 0.000 1.193 204 P CA -0.070 63.020 63.100 -0.017 0.000 0.765 204 P CB 0.054 31.741 31.700 -0.021 0.000 0.823 205 I N 2.876 123.421 120.570 -0.042 0.000 2.528 205 I HA -0.002 4.169 4.170 0.001 0.000 0.276 205 I C 0.292 176.378 176.117 -0.051 0.000 1.056 205 I CA -0.425 60.847 61.300 -0.047 0.000 1.858 205 I CB -0.348 37.611 38.000 -0.068 0.000 1.448 205 I HN 0.036 nan 8.210 nan 0.000 0.776 206 V N 3.178 123.070 119.914 -0.037 0.000 2.539 206 V HA -0.092 4.029 4.120 0.001 0.000 0.300 206 V C 0.534 176.618 176.094 -0.018 0.000 1.019 206 V CA 0.671 62.952 62.300 -0.031 0.000 1.160 206 V CB 0.228 32.041 31.823 -0.016 0.000 0.901 206 V HN 0.410 nan 8.190 nan 0.000 0.481 207 K N 3.450 123.839 120.400 -0.018 0.000 2.238 207 K HA 0.815 5.135 4.320 0.001 0.000 0.239 207 K C -0.698 175.937 176.600 0.057 0.000 0.987 207 K CA -0.464 55.833 56.287 0.017 0.000 0.857 207 K CB 2.066 34.572 32.500 0.010 0.000 1.154 207 K HN 0.804 nan 8.250 nan 0.000 0.439 208 S N 0.982 116.744 115.700 0.105 0.000 2.548 208 S HA 0.629 5.100 4.470 0.001 0.000 0.278 208 S C -1.332 173.391 174.600 0.204 0.000 1.150 208 S CA -1.095 57.186 58.200 0.134 0.000 0.907 208 S CB 0.329 63.562 63.200 0.056 0.000 1.108 208 S HN 0.524 nan 8.310 nan 0.000 0.459 209 F N -0.113 119.925 119.950 0.147 0.000 2.640 209 F HA 0.765 5.293 4.527 0.001 0.000 0.324 209 F C -1.266 174.638 175.800 0.172 0.000 1.077 209 F CA -1.084 56.996 58.000 0.133 0.000 0.965 209 F CB 1.266 40.338 39.000 0.120 0.000 1.351 209 F HN 0.571 nan 8.300 nan 0.000 0.487 210 N N 1.808 120.598 118.700 0.149 0.000 2.479 210 N HA 0.261 5.001 4.740 0.001 0.000 0.261 210 N C 0.462 176.093 175.510 0.202 0.000 0.979 210 N CA -0.839 52.235 53.050 0.040 0.000 0.930 210 N CB 1.966 40.477 38.487 0.040 0.000 1.172 210 N HN 0.762 nan 8.380 nan 0.000 0.499 211 R N 2.510 123.103 120.500 0.154 0.000 2.265 211 R HA -0.260 4.080 4.340 0.001 0.000 0.268 211 R C -0.493 175.911 176.300 0.174 0.000 1.178 211 R CA 1.630 57.855 56.100 0.209 0.000 1.005 211 R CB -0.268 30.008 30.300 -0.041 0.000 0.891 211 R HN 0.595 nan 8.270 nan 0.000 0.472 212 N N 0.185 118.953 118.700 0.113 0.000 2.430 212 N HA 0.223 4.963 4.740 0.001 0.000 0.265 212 N C 0.582 176.162 175.510 0.117 0.000 1.100 212 N CA 0.114 53.216 53.050 0.086 0.000 0.961 212 N CB 0.560 39.073 38.487 0.044 0.000 1.075 212 N HN 0.458 nan 8.380 nan 0.000 0.478 213 C N 0.000 119.342 119.300 0.069 0.000 2.653 213 C HA 0.000 4.460 4.460 0.001 0.000 0.325 213 C CA 0.000 59.047 59.018 0.048 0.000 1.963 213 C CB 0.000 27.764 27.740 0.040 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568