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 6enl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVSDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 2.510 122.467 119.914 0.071 0.000 2.439 2 V HA 0.337 4.457 4.120 0.000 0.000 0.271 2 V C 1.509 177.665 176.094 0.104 0.000 1.040 2 V CA 1.003 63.378 62.300 0.125 0.000 1.002 2 V CB 0.573 32.543 31.823 0.244 0.000 1.000 2 V HN 1.324 nan 8.190 nan 0.000 0.477 3 S N 3.362 119.117 115.700 0.092 0.000 2.503 3 S HA 0.238 4.708 4.470 0.000 0.000 0.215 3 S C 0.422 175.069 174.600 0.077 0.000 1.003 3 S CA -0.094 58.149 58.200 0.071 0.000 0.910 3 S CB 0.256 63.487 63.200 0.051 0.000 0.790 3 S HN 0.716 nan 8.310 nan 0.000 0.514 4 K N 0.071 120.527 120.400 0.092 0.000 2.578 4 K HA 0.536 4.856 4.320 0.000 0.000 0.269 4 K C -2.379 174.275 176.600 0.090 0.000 0.941 4 K CA -0.673 55.667 56.287 0.089 0.000 0.847 4 K CB 2.155 34.692 32.500 0.062 0.000 1.397 4 K HN 0.027 nan 8.250 nan 0.000 0.422 5 V N 3.481 123.452 119.914 0.094 0.000 2.524 5 V HA 0.444 4.564 4.120 0.000 0.000 0.297 5 V C -1.484 174.690 176.094 0.133 0.000 1.035 5 V CA -0.820 61.514 62.300 0.057 0.000 0.867 5 V CB 1.206 33.005 31.823 -0.041 0.000 1.004 5 V HN 0.758 nan 8.190 nan 0.000 0.426 6 Y N 3.387 123.672 120.300 -0.025 0.000 2.545 6 Y HA 0.873 5.423 4.550 0.000 0.000 0.348 6 Y C -0.247 175.635 175.900 -0.029 0.000 1.002 6 Y CA -0.574 57.515 58.100 -0.018 0.000 1.039 6 Y CB 2.207 40.662 38.460 -0.009 0.000 1.271 6 Y HN 0.814 nan 8.280 nan 0.000 0.467 7 A N 5.172 127.531 122.820 -0.770 0.000 2.435 7 A HA 0.934 5.254 4.320 0.000 0.000 0.304 7 A C -1.420 175.745 177.584 -0.698 0.000 1.064 7 A CA -0.963 50.771 52.037 -0.505 0.000 0.727 7 A CB 1.657 20.479 19.000 -0.297 0.000 1.284 7 A HN 0.907 nan 8.150 nan 0.000 0.415 8 R N -0.117 120.163 120.500 -0.367 0.000 2.799 8 R HA 0.779 5.119 4.340 0.000 0.000 0.270 8 R C -0.804 175.387 176.300 -0.183 0.000 1.010 8 R CA -0.439 55.524 56.100 -0.228 0.000 0.916 8 R CB 1.554 31.827 30.300 -0.045 0.000 1.228 8 R HN 0.593 nan 8.270 nan 0.000 0.469 9 S N 0.786 116.382 115.700 -0.173 0.000 2.499 9 S HA 0.599 5.069 4.470 0.000 0.000 0.279 9 S C -0.038 174.413 174.600 -0.249 0.000 1.219 9 S CA -0.340 57.694 58.200 -0.277 0.000 1.062 9 S CB 0.848 63.824 63.200 -0.374 0.000 0.978 9 S HN 0.601 nan 8.310 nan 0.000 0.489 10 V N 2.961 122.699 119.914 -0.294 0.000 3.105 10 V HA 0.749 4.869 4.120 0.000 0.000 0.311 10 V C -1.883 174.026 176.094 -0.310 0.000 1.287 10 V CA -1.078 61.117 62.300 -0.174 0.000 1.066 10 V CB 0.827 32.638 31.823 -0.021 0.000 1.105 10 V HN 0.783 nan 8.190 nan 0.000 0.462 11 Y N 0.745 121.013 120.300 -0.053 0.000 2.429 11 Y HA 0.680 5.230 4.550 0.000 0.000 0.342 11 Y C 0.010 175.888 175.900 -0.036 0.000 1.004 11 Y CA -0.646 57.423 58.100 -0.052 0.000 1.075 11 Y CB 1.313 39.768 38.460 -0.008 0.000 1.214 11 Y HN 0.964 nan 8.280 nan 0.000 0.455 12 D N -0.836 119.628 120.400 0.107 0.000 2.387 12 D HA 0.088 4.728 4.640 0.000 0.000 0.251 12 D C 1.119 177.461 176.300 0.069 0.000 1.141 12 D CA -0.352 53.678 54.000 0.052 0.000 0.987 12 D CB 1.070 41.871 40.800 0.002 0.000 1.116 12 D HN 0.463 nan 8.370 nan 0.000 0.491 13 S N 0.147 115.870 115.700 0.038 0.000 2.488 13 S HA -0.221 4.249 4.470 0.000 0.000 0.246 13 S C 1.248 175.865 174.600 0.028 0.000 0.992 13 S CA 0.701 58.919 58.200 0.031 0.000 0.963 13 S CB -0.431 62.780 63.200 0.019 0.000 0.754 13 S HN 0.562 nan 8.310 nan 0.000 0.519 14 R N -0.008 120.513 120.500 0.034 0.000 2.397 14 R HA 0.296 4.636 4.340 0.000 0.000 0.241 14 R C 1.334 177.674 176.300 0.066 0.000 0.914 14 R CA 0.363 56.484 56.100 0.035 0.000 1.071 14 R CB 0.273 30.585 30.300 0.020 0.000 1.116 14 R HN 0.537 nan 8.270 nan 0.000 0.524 15 G N 1.662 110.523 108.800 0.101 0.000 2.136 15 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 15 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 15 G C -0.417 174.661 174.900 0.297 0.000 0.989 15 G CA -0.277 44.923 45.100 0.167 0.000 0.682 15 G HN 0.243 nan 8.290 nan 0.000 0.522 16 N N 0.831 119.639 118.700 0.181 0.000 2.443 16 N HA 0.513 5.253 4.740 0.000 0.000 0.295 16 N C -2.715 172.741 175.510 -0.091 0.000 1.076 16 N CA -1.485 51.612 53.050 0.078 0.000 0.919 16 N CB 1.716 40.215 38.487 0.020 0.000 1.176 16 N HN 0.001 nan 8.380 nan 0.000 0.487 17 P HA 0.081 nan 4.420 nan 0.000 0.268 17 P C -0.199 176.851 177.300 -0.417 0.000 1.208 17 P CA 0.361 63.033 63.100 -0.714 0.000 0.777 17 P CB 0.677 31.726 31.700 -1.085 0.000 0.875 18 T N 0.500 114.819 114.554 -0.392 0.000 2.792 18 T HA 0.384 4.734 4.350 0.000 0.000 0.303 18 T C -1.384 173.170 174.700 -0.244 0.000 1.310 18 T CA -0.557 61.393 62.100 -0.249 0.000 1.007 18 T CB 0.708 69.485 68.868 -0.152 0.000 1.335 18 T HN -0.051 nan 8.240 nan 0.000 0.504 19 V N 2.778 122.581 119.914 -0.185 0.000 2.465 19 V HA 0.520 4.640 4.120 0.000 0.000 0.279 19 V C 0.225 176.242 176.094 -0.128 0.000 1.045 19 V CA -0.446 61.753 62.300 -0.168 0.000 0.938 19 V CB 1.250 32.983 31.823 -0.150 0.000 0.986 19 V HN 0.856 nan 8.190 nan 0.000 0.467 20 E N 3.743 123.870 120.200 -0.123 0.000 2.158 20 E HA 0.632 4.982 4.350 0.000 0.000 0.271 20 E C -1.581 174.967 176.600 -0.086 0.000 0.911 20 E CA -0.460 55.892 56.400 -0.080 0.000 0.767 20 E CB 1.937 31.607 29.700 -0.051 0.000 1.120 20 E HN 0.475 nan 8.360 nan 0.000 0.405 21 V N 4.128 124.006 119.914 -0.060 0.000 2.628 21 V HA 0.371 4.491 4.120 0.000 0.000 0.306 21 V C -0.564 175.533 176.094 0.005 0.000 1.045 21 V CA -0.715 61.550 62.300 -0.057 0.000 0.905 21 V CB 1.923 33.696 31.823 -0.082 0.000 0.997 21 V HN 0.752 nan 8.190 nan 0.000 0.436 22 E N 3.468 123.697 120.200 0.048 0.000 2.199 22 E HA 0.550 4.900 4.350 0.000 0.000 0.265 22 E C -1.325 175.328 176.600 0.088 0.000 0.882 22 E CA -0.607 55.847 56.400 0.090 0.000 0.759 22 E CB 2.803 32.585 29.700 0.137 0.000 1.148 22 E HN 0.490 nan 8.360 nan 0.000 0.412 23 L N 2.669 123.957 121.223 0.107 0.000 2.325 23 L HA 0.437 4.777 4.340 0.000 0.000 0.281 23 L C -0.898 176.088 176.870 0.194 0.000 1.004 23 L CA -0.217 54.696 54.840 0.120 0.000 0.823 23 L CB 1.597 43.709 42.059 0.088 0.000 1.236 23 L HN 0.447 nan 8.230 nan 0.000 0.415 24 T N 2.438 117.078 114.554 0.142 0.000 2.829 24 T HA 0.632 4.982 4.350 0.000 0.000 0.282 24 T C -0.048 174.750 174.700 0.165 0.000 0.990 24 T CA -0.421 61.758 62.100 0.132 0.000 1.028 24 T CB 1.442 70.346 68.868 0.060 0.000 0.951 24 T HN 0.751 nan 8.240 nan 0.000 0.460 25 T N -1.248 113.429 114.554 0.206 0.000 2.838 25 T HA 0.383 4.733 4.350 0.000 0.000 0.292 25 T C 1.015 175.800 174.700 0.143 0.000 1.113 25 T CA -0.885 61.322 62.100 0.178 0.000 1.008 25 T CB 1.634 70.609 68.868 0.179 0.000 1.259 25 T HN 0.509 nan 8.240 nan 0.000 0.520 26 E N 0.457 120.719 120.200 0.103 0.000 2.409 26 E HA -0.087 4.263 4.350 0.000 0.000 0.198 26 E C 0.928 177.582 176.600 0.088 0.000 1.024 26 E CA 0.775 57.217 56.400 0.071 0.000 0.861 26 E CB -0.117 29.612 29.700 0.047 0.000 0.788 26 E HN 0.691 nan 8.360 nan 0.000 0.521 27 K N 0.553 121.050 120.400 0.161 0.000 2.358 27 K HA 0.254 4.574 4.320 0.000 0.000 0.197 27 K C 0.636 177.332 176.600 0.160 0.000 1.025 27 K CA 0.478 56.880 56.287 0.190 0.000 1.104 27 K CB 1.263 33.912 32.500 0.248 0.000 0.855 27 K HN 0.250 nan 8.250 nan 0.000 0.531 28 G N 0.520 109.368 108.800 0.079 0.000 2.316 28 G HA2 -0.110 3.850 3.960 0.000 0.000 0.349 28 G HA3 -0.110 3.850 3.960 0.000 0.000 0.349 28 G C -1.486 173.196 174.900 -0.364 0.000 1.274 28 G CA -0.982 43.995 45.100 -0.205 0.000 1.018 28 G HN -0.106 nan 8.290 nan 0.000 0.486 29 V N 0.365 119.935 119.914 -0.573 0.000 2.398 29 V HA 0.712 4.832 4.120 0.000 0.000 0.286 29 V C -0.600 175.070 176.094 -0.707 0.000 1.026 29 V CA -0.471 61.581 62.300 -0.412 0.000 0.868 29 V CB 0.877 32.584 31.823 -0.194 0.000 0.982 29 V HN 0.583 nan 8.190 nan 0.000 0.443 30 F N 3.884 123.842 119.950 0.014 0.000 2.458 30 F HA 0.728 5.255 4.527 0.000 0.000 0.336 30 F C 0.316 176.126 175.800 0.017 0.000 1.114 30 F CA -0.540 57.470 58.000 0.018 0.000 0.987 30 F CB 1.613 40.622 39.000 0.016 0.000 1.130 30 F HN 0.425 nan 8.300 nan 0.000 0.458 31 R N 1.554 122.150 120.500 0.160 0.000 2.803 31 R HA 0.831 5.171 4.340 0.000 0.000 0.276 31 R C -1.249 175.105 176.300 0.090 0.000 0.978 31 R CA -0.540 55.617 56.100 0.095 0.000 0.939 31 R CB 2.025 32.357 30.300 0.054 0.000 1.179 31 R HN 0.822 nan 8.270 nan 0.000 0.472 32 S N 2.914 118.639 115.700 0.042 0.000 2.588 32 S HA 0.643 5.113 4.470 0.000 0.000 0.275 32 S C -0.666 173.927 174.600 -0.012 0.000 1.130 32 S CA -0.880 57.329 58.200 0.016 0.000 0.855 32 S CB 1.533 64.705 63.200 -0.047 0.000 1.116 32 S HN 0.536 nan 8.310 nan 0.000 0.472 33 I N 1.494 122.056 120.570 -0.013 0.000 2.499 33 I HA 0.420 4.590 4.170 0.000 0.000 0.288 33 I C -0.876 175.216 176.117 -0.041 0.000 1.048 33 I CA -1.147 60.138 61.300 -0.025 0.000 1.062 33 I CB 2.130 40.129 38.000 -0.002 0.000 1.238 33 I HN 0.429 nan 8.210 nan 0.000 0.426 34 V N 7.670 127.545 119.914 -0.065 0.000 2.546 34 V HA 0.305 4.425 4.120 0.000 0.000 0.284 34 V C -1.832 174.229 176.094 -0.055 0.000 1.050 34 V CA -1.345 60.912 62.300 -0.072 0.000 0.981 34 V CB 1.322 33.091 31.823 -0.090 0.000 0.990 34 V HN 0.577 nan 8.190 nan 0.000 0.474 35 P HA 0.196 nan 4.420 nan 0.000 0.274 35 P C -0.431 176.840 177.300 -0.048 0.000 1.237 35 P CA -0.315 62.766 63.100 -0.032 0.000 0.793 35 P CB 0.640 32.331 31.700 -0.014 0.000 0.977 36 S N -0.044 115.626 115.700 -0.050 0.000 2.565 36 S HA 0.543 5.013 4.470 0.000 0.000 0.276 36 S C 0.808 175.381 174.600 -0.046 0.000 1.326 36 S CA 0.145 58.312 58.200 -0.056 0.000 1.045 36 S CB 0.491 63.657 63.200 -0.056 0.000 0.918 36 S HN 0.720 nan 8.310 nan 0.000 0.505 37 G N 0.523 109.297 108.800 -0.043 0.000 3.264 37 G HA2 0.726 4.686 3.960 0.000 0.000 0.168 37 G HA3 0.726 4.686 3.960 0.000 0.000 0.168 37 G C -1.194 173.690 174.900 -0.027 0.000 1.145 37 G CA -0.366 44.715 45.100 -0.033 0.000 0.855 37 G HN 0.901 nan 8.290 nan 0.000 0.629 38 A N -0.566 122.240 122.820 -0.023 0.000 2.317 38 A HA 0.609 4.929 4.320 0.000 0.000 0.327 38 A C 0.846 178.417 177.584 -0.022 0.000 1.178 38 A CA 0.399 52.425 52.037 -0.018 0.000 0.817 38 A CB 1.571 20.563 19.000 -0.015 0.000 1.189 38 A HN 1.375 nan 8.150 nan 0.000 0.489 39 S N 0.297 115.986 115.700 -0.018 0.000 2.505 39 S HA 0.145 4.615 4.470 0.000 0.000 0.216 39 S C 0.582 175.173 174.600 -0.016 0.000 1.018 39 S CA 0.729 58.919 58.200 -0.017 0.000 0.911 39 S CB -0.240 62.952 63.200 -0.014 0.000 0.818 39 S HN 1.253 nan 8.310 nan 0.000 0.497 40 T N -0.980 113.564 114.554 -0.017 0.000 2.841 40 T HA 0.757 5.107 4.350 0.000 0.000 0.285 40 T C -0.345 174.337 174.700 -0.030 0.000 0.991 40 T CA -0.436 61.651 62.100 -0.022 0.000 0.966 40 T CB 1.384 70.242 68.868 -0.017 0.000 0.962 40 T HN 0.580 nan 8.240 nan 0.000 0.438 41 G N 1.475 110.248 108.800 -0.044 0.000 2.505 41 G HA2 0.488 4.449 3.960 0.000 0.000 0.292 41 G HA3 0.488 4.449 3.960 0.000 0.000 0.292 41 G C -1.336 173.502 174.900 -0.103 0.000 1.332 41 G CA -0.585 44.479 45.100 -0.060 0.000 1.286 41 G HN 0.945 nan 8.290 nan 0.000 0.606 42 V N 3.636 123.442 119.914 -0.180 0.000 2.509 42 V HA 0.551 4.671 4.120 0.000 0.000 0.284 42 V C 1.244 177.074 176.094 -0.441 0.000 1.047 42 V CA 0.631 62.700 62.300 -0.385 0.000 0.952 42 V CB 0.152 31.651 31.823 -0.539 0.000 0.988 42 V HN 1.120 nan 8.190 nan 0.000 0.469 43 H N 1.963 121.033 119.070 0.000 0.000 3.898 43 H HA -0.164 4.392 4.556 0.000 0.000 0.171 43 H C 0.311 175.635 175.328 -0.006 0.000 0.920 43 H CA 1.271 57.318 56.048 -0.001 0.000 1.238 43 H CB -1.170 28.596 29.762 0.007 0.000 0.997 43 H HN 0.870 nan 8.280 nan 0.000 0.380 44 E N 1.113 121.338 120.200 0.041 0.000 2.312 44 E HA 0.788 5.138 4.350 0.000 0.000 0.267 44 E C -0.394 176.206 176.600 -0.000 0.000 0.894 44 E CA -0.731 55.685 56.400 0.025 0.000 0.773 44 E CB 2.316 32.026 29.700 0.016 0.000 1.241 44 E HN 0.265 nan 8.360 nan 0.000 0.432 45 A N 2.810 125.629 122.820 -0.002 0.000 2.477 45 A HA 0.327 4.647 4.320 0.000 0.000 0.246 45 A C -0.100 177.472 177.584 -0.019 0.000 1.078 45 A CA -0.306 51.724 52.037 -0.013 0.000 0.770 45 A CB 0.000 18.992 19.000 -0.014 0.000 1.011 45 A HN 0.558 nan 8.150 nan 0.000 0.494 46 L N 2.686 123.895 121.223 -0.023 0.000 2.295 46 L HA 0.351 4.691 4.340 0.000 0.000 0.285 46 L C 0.539 177.392 176.870 -0.028 0.000 1.035 46 L CA -0.523 54.302 54.840 -0.025 0.000 0.806 46 L CB 1.364 43.408 42.059 -0.025 0.000 1.214 46 L HN 0.936 nan 8.230 nan 0.000 0.426 47 E N 3.246 123.427 120.200 -0.031 0.000 2.319 47 E HA 0.420 4.770 4.350 0.000 0.000 0.268 47 E C -0.710 175.871 176.600 -0.032 0.000 1.050 47 E CA -0.785 55.592 56.400 -0.039 0.000 0.878 47 E CB 1.999 31.669 29.700 -0.050 0.000 1.066 47 E HN 0.475 nan 8.360 nan 0.000 0.406 48 M N 2.323 121.905 119.600 -0.031 0.000 2.129 48 M HA 0.262 4.742 4.480 0.000 0.000 0.348 48 M C -0.973 175.313 176.300 -0.023 0.000 1.116 48 M CA -0.683 54.611 55.300 -0.010 0.000 1.022 48 M CB 0.813 33.419 32.600 0.009 0.000 1.599 48 M HN 0.407 nan 8.290 nan 0.000 0.449 49 R N 3.093 123.588 120.500 -0.010 0.000 2.393 49 R HA 0.226 4.566 4.340 0.000 0.000 0.310 49 R C 0.133 176.439 176.300 0.009 0.000 0.968 49 R CA -0.513 55.570 56.100 -0.028 0.000 0.867 49 R CB 1.053 31.341 30.300 -0.020 0.000 1.124 49 R HN 0.689 nan 8.270 nan 0.000 0.450 50 D N 1.325 121.685 120.400 -0.067 0.000 2.149 50 D HA -0.084 4.556 4.640 0.000 0.000 0.198 50 D C 1.200 177.521 176.300 0.035 0.000 0.990 50 D CA 1.695 55.633 54.000 -0.103 0.000 0.839 50 D CB 0.133 40.768 40.800 -0.275 0.000 0.948 50 D HN 0.891 nan 8.370 nan 0.000 0.460 51 G N 1.133 109.954 108.800 0.035 0.000 2.168 51 G HA2 -0.295 3.666 3.960 0.000 0.000 0.263 51 G HA3 -0.295 3.666 3.960 0.000 0.000 0.263 51 G C 0.057 174.990 174.900 0.055 0.000 0.977 51 G CA 0.442 45.572 45.100 0.050 0.000 0.659 51 G HN 0.434 nan 8.290 nan 0.000 0.533 52 D N 0.607 121.042 120.400 0.058 0.000 2.453 52 D HA 0.366 5.006 4.640 0.000 0.000 0.223 52 D C 1.592 177.926 176.300 0.056 0.000 1.183 52 D CA -0.380 53.653 54.000 0.056 0.000 0.933 52 D CB 0.161 40.993 40.800 0.055 0.000 1.038 52 D HN 0.363 nan 8.370 nan 0.000 0.513 53 K N 0.967 121.394 120.400 0.044 0.000 2.293 53 K HA -0.170 4.150 4.320 0.000 0.000 0.204 53 K C 1.697 178.312 176.600 0.026 0.000 1.045 53 K CA 1.349 57.659 56.287 0.039 0.000 0.933 53 K CB -0.012 32.506 32.500 0.030 0.000 0.736 53 K HN 0.384 nan 8.250 nan 0.000 0.463 54 S N 0.080 115.787 115.700 0.012 0.000 2.593 54 S HA 0.062 4.532 4.470 0.000 0.000 0.217 54 S C 0.204 174.772 174.600 -0.055 0.000 0.966 54 S CA -0.120 58.069 58.200 -0.017 0.000 0.914 54 S CB 0.176 63.364 63.200 -0.019 0.000 0.776 54 S HN 0.049 nan 8.310 nan 0.000 0.523 55 K N 0.597 120.980 120.400 -0.029 0.000 2.565 55 K HA 0.179 4.499 4.320 0.000 0.000 0.249 55 K C -0.957 175.722 176.600 0.131 0.000 0.958 55 K CA -0.668 55.556 56.287 -0.105 0.000 0.806 55 K CB 0.975 33.418 32.500 -0.095 0.000 1.194 55 K HN 0.212 nan 8.250 nan 0.000 0.434 56 W N 4.124 125.432 121.300 0.013 0.000 4.650 56 W HA -0.303 4.357 4.660 0.000 0.000 0.335 56 W C 0.189 176.717 176.519 0.015 0.000 1.222 56 W CA 0.916 58.275 57.345 0.024 0.000 0.807 56 W CB -1.823 27.638 29.460 0.001 0.000 2.290 56 W HN 0.887 nan 8.180 nan 0.000 1.514 57 M N -1.687 118.016 119.600 0.172 0.000 2.872 57 M HA -0.263 4.217 4.480 0.000 0.000 0.200 57 M C 1.226 177.589 176.300 0.105 0.000 0.582 57 M CA 1.935 57.302 55.300 0.112 0.000 0.706 57 M CB -2.261 30.403 32.600 0.106 0.000 2.560 57 M HN 0.742 nan 8.290 nan 0.000 0.476 58 G N 0.552 109.428 108.800 0.127 0.000 2.132 58 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 58 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 58 G C 0.280 175.226 174.900 0.076 0.000 1.000 58 G CA 0.605 45.762 45.100 0.094 0.000 0.693 58 G HN 0.570 nan 8.290 nan 0.000 0.515 59 K N 0.362 120.824 120.400 0.102 0.000 2.514 59 K HA 0.406 4.726 4.320 0.000 0.000 0.207 59 K C 1.541 178.077 176.600 -0.107 0.000 1.035 59 K CA 0.046 56.338 56.287 0.008 0.000 1.113 59 K CB 0.913 33.416 32.500 0.005 0.000 0.846 59 K HN 0.405 nan 8.250 nan 0.000 0.491 60 G N 0.576 109.341 108.800 -0.057 0.000 2.699 60 G HA2 0.182 4.142 3.960 0.000 0.000 0.246 60 G HA3 0.182 4.142 3.960 0.000 0.000 0.246 60 G C 0.600 175.308 174.900 -0.320 0.000 1.219 60 G CA -0.262 44.654 45.100 -0.307 0.000 0.866 60 G HN 0.143 nan 8.290 nan 0.000 0.572 61 V N -1.270 118.397 119.914 -0.413 0.000 3.172 61 V HA 0.301 4.421 4.120 0.000 0.000 0.343 61 V C 1.652 177.590 176.094 -0.259 0.000 1.429 61 V CA -0.176 61.946 62.300 -0.296 0.000 1.149 61 V CB -0.558 31.085 31.823 -0.299 0.000 1.106 61 V HN 0.607 nan 8.190 nan 0.000 0.526 62 L N -0.177 120.877 121.223 -0.283 0.000 2.079 62 L HA -0.139 4.201 4.340 0.000 0.000 0.210 62 L C 2.632 179.438 176.870 -0.107 0.000 1.081 62 L CA 2.591 57.314 54.840 -0.194 0.000 0.752 62 L CB -0.756 41.211 42.059 -0.153 0.000 0.896 62 L HN 0.537 nan 8.230 nan 0.000 0.433 63 H N -0.692 118.346 119.070 -0.053 0.000 2.333 63 H HA -0.057 4.499 4.556 0.000 0.000 0.302 63 H C 2.398 177.689 175.328 -0.062 0.000 1.075 63 H CA 0.789 56.810 56.048 -0.044 0.000 1.348 63 H CB 0.014 29.756 29.762 -0.033 0.000 1.393 63 H HN 0.352 nan 8.280 nan 0.000 0.509 64 A N 0.782 123.629 122.820 0.046 0.000 1.917 64 A HA -0.183 4.137 4.320 0.000 0.000 0.219 64 A C 2.557 180.103 177.584 -0.063 0.000 1.182 64 A CA 1.834 53.854 52.037 -0.028 0.000 0.633 64 A CB -0.955 18.004 19.000 -0.068 0.000 0.819 64 A HN 0.233 nan 8.150 nan 0.000 0.448 65 V N -0.363 119.495 119.914 -0.094 0.000 2.407 65 V HA -0.259 3.861 4.120 0.000 0.000 0.248 65 V C 2.473 178.511 176.094 -0.094 0.000 1.055 65 V CA 2.417 64.639 62.300 -0.129 0.000 1.049 65 V CB -0.608 31.116 31.823 -0.165 0.000 0.662 65 V HN 0.558 nan 8.190 nan 0.000 0.455 66 K N 0.019 120.398 120.400 -0.035 0.000 2.057 66 K HA -0.116 4.204 4.320 0.000 0.000 0.206 66 K C 2.081 178.677 176.600 -0.007 0.000 1.050 66 K CA 1.361 57.646 56.287 -0.003 0.000 0.935 66 K CB -0.216 32.313 32.500 0.048 0.000 0.715 66 K HN 0.390 nan 8.250 nan 0.000 0.439 67 N N 0.291 118.987 118.700 -0.008 0.000 2.149 67 N HA -0.151 4.589 4.740 0.000 0.000 0.188 67 N C 1.684 177.183 175.510 -0.018 0.000 1.019 67 N CA 1.092 54.134 53.050 -0.013 0.000 0.857 67 N CB -0.296 38.180 38.487 -0.017 0.000 0.997 67 N HN -0.030 nan 8.380 nan 0.000 0.426 68 V N 1.469 121.358 119.914 -0.042 0.000 2.302 68 V HA -0.110 4.010 4.120 0.000 0.000 0.243 68 V C 1.874 177.950 176.094 -0.030 0.000 1.036 68 V CA 1.283 63.553 62.300 -0.050 0.000 1.020 68 V CB -0.425 31.339 31.823 -0.098 0.000 0.657 68 V HN 0.271 nan 8.190 nan 0.000 0.453 69 N N 0.455 119.126 118.700 -0.049 0.000 2.106 69 N HA -0.129 4.611 4.740 0.000 0.000 0.188 69 N C 1.514 177.043 175.510 0.031 0.000 1.029 69 N CA 1.658 54.700 53.050 -0.013 0.000 0.848 69 N CB -0.331 38.130 38.487 -0.043 0.000 1.007 69 N HN 0.444 nan 8.380 nan 0.000 0.423 70 D N -0.445 119.968 120.400 0.022 0.000 2.271 70 D HA 0.058 4.698 4.640 0.000 0.000 0.206 70 D C 1.892 178.214 176.300 0.038 0.000 0.967 70 D CA 0.325 54.345 54.000 0.033 0.000 0.867 70 D CB 0.397 41.213 40.800 0.026 0.000 0.960 70 D HN 0.025 nan 8.370 nan 0.000 0.509 71 V N 0.350 120.283 119.914 0.033 0.000 2.599 71 V HA 0.055 4.175 4.120 0.000 0.000 0.237 71 V C 2.351 178.491 176.094 0.076 0.000 1.081 71 V CA 0.290 62.614 62.300 0.040 0.000 1.107 71 V CB -0.039 31.792 31.823 0.013 0.000 0.808 71 V HN 0.015 nan 8.190 nan 0.000 0.486 72 I N 0.977 121.596 120.570 0.082 0.000 2.163 72 I HA -0.163 4.007 4.170 0.000 0.000 0.240 72 I C 2.780 179.040 176.117 0.238 0.000 1.081 72 I CA 1.482 62.881 61.300 0.166 0.000 1.353 72 I CB -0.687 37.378 38.000 0.109 0.000 1.054 72 I HN 0.283 nan 8.210 nan 0.000 0.407 73 A N 1.833 124.741 122.820 0.146 0.000 1.881 73 A HA -0.201 4.119 4.320 0.000 0.000 0.219 73 A C 0.214 177.911 177.584 0.188 0.000 1.215 73 A CA 2.531 54.659 52.037 0.151 0.000 0.648 73 A CB -2.286 16.772 19.000 0.096 0.000 0.832 73 A HN 0.314 nan 8.150 nan 0.000 0.455 74 P HA -0.152 nan 4.420 nan 0.000 0.215 74 P C 1.656 179.048 177.300 0.153 0.000 1.157 74 P CA 2.209 65.384 63.100 0.125 0.000 0.868 74 P CB -0.300 31.456 31.700 0.093 0.000 0.788 75 A N -0.899 122.046 122.820 0.208 0.000 1.877 75 A HA -0.172 4.148 4.320 0.000 0.000 0.216 75 A C 2.222 179.973 177.584 0.278 0.000 1.186 75 A CA 1.341 53.547 52.037 0.280 0.000 0.620 75 A CB -1.839 17.376 19.000 0.359 0.000 0.822 75 A HN 0.093 nan 8.150 nan 0.000 0.443 76 F N 0.532 120.599 119.950 0.195 0.000 2.095 76 F HA -0.187 4.340 4.527 0.000 0.000 0.298 76 F C 2.392 178.128 175.800 -0.107 0.000 1.104 76 F CA 2.004 59.989 58.000 -0.025 0.000 1.232 76 F CB -0.245 38.811 39.000 0.094 0.000 0.987 76 F HN 0.042 nan 8.300 nan 0.000 0.475 77 V N 0.191 120.214 119.914 0.181 0.000 2.287 77 V HA -0.349 3.771 4.120 0.000 0.000 0.248 77 V C 2.263 178.341 176.094 -0.028 0.000 1.053 77 V CA 2.361 64.712 62.300 0.086 0.000 1.027 77 V CB -0.648 31.242 31.823 0.112 0.000 0.646 77 V HN 0.256 nan 8.190 nan 0.000 0.447 78 K N 0.356 120.743 120.400 -0.022 0.000 2.097 78 K HA -0.070 4.250 4.320 0.000 0.000 0.206 78 K C 2.204 178.731 176.600 -0.121 0.000 1.049 78 K CA 1.382 57.643 56.287 -0.043 0.000 0.933 78 K CB -0.481 32.021 32.500 0.003 0.000 0.717 78 K HN 0.474 nan 8.250 nan 0.000 0.442 79 A N 1.522 124.194 122.820 -0.247 0.000 2.070 79 A HA -0.195 4.125 4.320 0.000 0.000 0.220 79 A C 0.687 178.055 177.584 -0.360 0.000 1.159 79 A CA 1.118 52.920 52.037 -0.391 0.000 0.656 79 A CB -0.778 17.681 19.000 -0.902 0.000 0.800 79 A HN 0.614 nan 8.150 nan 0.000 0.453 80 N N -1.323 117.185 118.700 -0.320 0.000 2.667 80 N HA -0.157 4.583 4.740 0.000 0.000 0.263 80 N C -0.674 174.673 175.510 -0.271 0.000 1.038 80 N CA 0.491 53.404 53.050 -0.228 0.000 0.749 80 N CB -1.443 36.965 38.487 -0.131 0.000 0.892 80 N HN 0.514 nan 8.380 nan 0.000 0.546 81 I N 0.315 120.642 120.570 -0.405 0.000 2.440 81 I HA 0.141 4.311 4.170 0.000 0.000 0.294 81 I C 0.666 176.674 176.117 -0.182 0.000 0.995 81 I CA -0.747 60.342 61.300 -0.351 0.000 1.306 81 I CB 0.900 38.549 38.000 -0.586 0.000 1.407 81 I HN 0.318 nan 8.210 nan 0.000 0.501 82 D N 4.444 124.778 120.400 -0.111 0.000 2.339 82 D HA 0.053 4.693 4.640 0.000 0.000 0.256 82 D C 1.070 177.361 176.300 -0.016 0.000 1.214 82 D CA -0.289 53.680 54.000 -0.053 0.000 0.877 82 D CB 1.370 42.147 40.800 -0.039 0.000 1.111 82 D HN 0.359 nan 8.370 nan 0.000 0.478 83 V N 1.900 121.814 119.914 0.001 0.000 2.867 83 V HA -0.153 3.967 4.120 0.000 0.000 0.260 83 V C 1.817 177.933 176.094 0.038 0.000 1.099 83 V CA 1.507 63.827 62.300 0.033 0.000 1.122 83 V CB -0.605 31.216 31.823 -0.003 0.000 0.708 83 V HN 0.402 nan 8.190 nan 0.000 0.490 84 S N 0.257 115.966 115.700 0.016 0.000 2.402 84 S HA -0.099 4.371 4.470 0.000 0.000 0.229 84 S C 1.143 175.814 174.600 0.117 0.000 1.021 84 S CA 1.380 59.623 58.200 0.071 0.000 0.974 84 S CB -0.448 62.773 63.200 0.034 0.000 0.800 84 S HN 0.783 nan 8.310 nan 0.000 0.484 85 D N 1.088 121.525 120.400 0.062 0.000 2.522 85 D HA 0.208 4.848 4.640 0.000 0.000 0.218 85 D C 0.934 177.275 176.300 0.067 0.000 1.149 85 D CA -0.173 53.858 54.000 0.052 0.000 0.981 85 D CB 0.647 41.459 40.800 0.021 0.000 1.041 85 D HN -0.001 nan 8.370 nan 0.000 0.518 86 Q N 3.060 122.913 119.800 0.087 0.000 2.061 86 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 86 Q C 1.514 177.562 176.000 0.080 0.000 0.984 86 Q CA 1.710 57.571 55.803 0.096 0.000 0.846 86 Q CB 0.186 28.977 28.738 0.087 0.000 0.902 86 Q HN 0.360 nan 8.270 nan 0.000 0.421 87 K N -0.677 119.757 120.400 0.057 0.000 2.057 87 K HA -0.105 4.215 4.320 0.000 0.000 0.207 87 K C 2.020 178.658 176.600 0.064 0.000 1.049 87 K CA 1.083 57.401 56.287 0.052 0.000 0.931 87 K CB -0.271 32.249 32.500 0.034 0.000 0.714 87 K HN 0.289 nan 8.250 nan 0.000 0.440 88 A N 1.071 123.925 122.820 0.056 0.000 1.933 88 A HA -0.124 4.196 4.320 0.000 0.000 0.218 88 A C 2.369 180.008 177.584 0.092 0.000 1.175 88 A CA 1.381 53.449 52.037 0.051 0.000 0.628 88 A CB -0.576 18.428 19.000 0.007 0.000 0.814 88 A HN 0.068 nan 8.150 nan 0.000 0.444 89 V N 0.480 120.466 119.914 0.120 0.000 2.270 89 V HA -0.223 3.897 4.120 0.000 0.000 0.245 89 V C 2.224 178.491 176.094 0.289 0.000 1.043 89 V CA 2.336 64.772 62.300 0.228 0.000 1.014 89 V CB -0.749 31.230 31.823 0.259 0.000 0.645 89 V HN 0.500 nan 8.190 nan 0.000 0.447 90 D N -0.143 120.367 120.400 0.183 0.000 2.117 90 D HA -0.145 4.495 4.640 0.000 0.000 0.198 90 D C 1.943 178.310 176.300 0.113 0.000 0.982 90 D CA 1.289 55.369 54.000 0.134 0.000 0.828 90 D CB -0.400 40.451 40.800 0.084 0.000 0.967 90 D HN 0.380 nan 8.370 nan 0.000 0.464 91 D N -0.171 120.293 120.400 0.107 0.000 2.117 91 D HA -0.142 4.498 4.640 0.000 0.000 0.197 91 D C 1.836 178.195 176.300 0.097 0.000 0.987 91 D CA 0.376 54.422 54.000 0.078 0.000 0.829 91 D CB -0.433 40.407 40.800 0.066 0.000 0.961 91 D HN 0.171 nan 8.370 nan 0.000 0.460 92 F N 1.376 121.337 119.950 0.019 0.000 2.069 92 F HA -0.168 4.359 4.527 0.000 0.000 0.298 92 F C 2.144 177.977 175.800 0.055 0.000 1.113 92 F CA 1.248 59.257 58.000 0.015 0.000 1.214 92 F CB -0.405 38.577 39.000 -0.031 0.000 0.978 92 F HN -0.114 nan 8.300 nan 0.000 0.474 93 L N 0.052 121.338 121.223 0.105 0.000 2.012 93 L HA -0.264 4.076 4.340 0.000 0.000 0.210 93 L C 2.523 179.334 176.870 -0.099 0.000 1.073 93 L CA 1.665 56.504 54.840 -0.002 0.000 0.748 93 L CB -0.846 41.285 42.059 0.119 0.000 0.891 93 L HN 0.190 nan 8.230 nan 0.000 0.431 94 I N -0.144 120.397 120.570 -0.049 0.000 2.163 94 I HA -0.331 3.839 4.170 0.000 0.000 0.243 94 I C 2.848 178.908 176.117 -0.094 0.000 1.085 94 I CA 1.779 63.046 61.300 -0.055 0.000 1.347 94 I CB -0.468 37.520 38.000 -0.021 0.000 1.044 94 I HN 0.396 nan 8.210 nan 0.000 0.408 95 S N 0.978 116.602 115.700 -0.126 0.000 2.399 95 S HA -0.168 4.302 4.470 0.000 0.000 0.231 95 S C 1.988 176.473 174.600 -0.191 0.000 1.022 95 S CA 0.815 58.933 58.200 -0.138 0.000 0.983 95 S CB -0.607 62.520 63.200 -0.123 0.000 0.803 95 S HN 0.348 nan 8.310 nan 0.000 0.480 96 L N 1.955 122.998 121.223 -0.299 0.000 2.156 96 L HA 0.084 4.424 4.340 0.000 0.000 0.208 96 L C 2.009 178.785 176.870 -0.156 0.000 1.095 96 L CA 2.065 56.732 54.840 -0.289 0.000 0.770 96 L CB -0.689 41.105 42.059 -0.442 0.000 0.914 96 L HN 0.435 nan 8.230 nan 0.000 0.439 97 D N -1.175 119.151 120.400 -0.124 0.000 2.146 97 D HA 0.017 4.657 4.640 0.000 0.000 0.209 97 D C 1.635 177.895 176.300 -0.066 0.000 0.973 97 D CA 1.343 55.295 54.000 -0.080 0.000 0.860 97 D CB 0.002 40.764 40.800 -0.063 0.000 1.015 97 D HN 0.317 nan 8.370 nan 0.000 0.465 98 G N 0.080 108.841 108.800 -0.065 0.000 2.155 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 98 G C 0.470 175.347 174.900 -0.039 0.000 0.983 98 G CA 1.129 46.199 45.100 -0.051 0.000 0.676 98 G HN 0.758 nan 8.290 nan 0.000 0.528 99 T N -3.996 110.536 114.554 -0.037 0.000 2.940 99 T HA 0.823 5.173 4.350 0.000 0.000 0.288 99 T C 1.229 175.914 174.700 -0.025 0.000 1.045 99 T CA 0.239 62.322 62.100 -0.029 0.000 1.018 99 T CB 2.011 70.861 68.868 -0.029 0.000 1.151 99 T HN 1.274 nan 8.240 nan 0.000 0.529 100 A N 0.656 123.465 122.820 -0.019 0.000 2.132 100 A HA 0.202 4.522 4.320 0.000 0.000 0.213 100 A C 1.485 179.062 177.584 -0.011 0.000 1.154 100 A CA 0.585 52.614 52.037 -0.013 0.000 0.753 100 A CB -0.798 18.198 19.000 -0.007 0.000 0.826 100 A HN 0.970 nan 8.150 nan 0.000 0.469 101 N N -1.435 117.256 118.700 -0.016 0.000 2.365 101 N HA 0.150 4.890 4.740 0.000 0.000 0.257 101 N C -0.557 174.940 175.510 -0.021 0.000 1.287 101 N CA -0.274 52.767 53.050 -0.016 0.000 0.882 101 N CB 0.070 38.546 38.487 -0.018 0.000 1.250 101 N HN 0.163 nan 8.380 nan 0.000 0.507 102 K N 0.546 120.932 120.400 -0.024 0.000 3.012 102 K HA -0.210 4.110 4.320 0.000 0.000 0.259 102 K C 0.839 177.421 176.600 -0.030 0.000 0.989 102 K CA 0.858 57.128 56.287 -0.029 0.000 0.728 102 K CB -1.746 30.737 32.500 -0.028 0.000 1.260 102 K HN 0.581 nan 8.250 nan 0.000 0.480 103 S N -0.497 115.186 115.700 -0.028 0.000 2.561 103 S HA -0.040 4.430 4.470 0.000 0.000 0.225 103 S C 1.674 176.256 174.600 -0.030 0.000 0.977 103 S CA 0.339 58.522 58.200 -0.027 0.000 0.926 103 S CB 0.329 63.513 63.200 -0.026 0.000 0.769 103 S HN 0.306 nan 8.310 nan 0.000 0.533 104 K N 1.633 122.013 120.400 -0.033 0.000 2.044 104 K HA 0.263 4.583 4.320 0.000 0.000 0.204 104 K C 1.834 178.411 176.600 -0.038 0.000 1.045 104 K CA 1.055 57.320 56.287 -0.037 0.000 0.951 104 K CB -0.499 31.977 32.500 -0.040 0.000 0.738 104 K HN 0.484 nan 8.250 nan 0.000 0.443 105 L N -0.609 120.591 121.223 -0.038 0.000 2.298 105 L HA 0.207 4.547 4.340 0.000 0.000 0.209 105 L C 0.581 177.433 176.870 -0.031 0.000 1.084 105 L CA 0.334 55.153 54.840 -0.035 0.000 0.816 105 L CB 0.097 42.133 42.059 -0.039 0.000 0.967 105 L HN 0.377 nan 8.230 nan 0.000 0.460 106 G N -0.604 108.176 108.800 -0.032 0.000 3.067 106 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 106 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 106 G C 0.522 175.398 174.900 -0.040 0.000 1.119 106 G CA -0.355 44.725 45.100 -0.033 0.000 0.790 106 G HN 0.154 nan 8.290 nan 0.000 0.605 107 A N 2.193 124.990 122.820 -0.039 0.000 1.986 107 A HA -0.172 4.148 4.320 0.000 0.000 0.220 107 A C 2.371 179.923 177.584 -0.053 0.000 1.171 107 A CA 2.573 54.585 52.037 -0.041 0.000 0.640 107 A CB -0.455 18.523 19.000 -0.036 0.000 0.811 107 A HN 1.734 nan 8.150 nan 0.000 0.451 108 N N 0.807 119.472 118.700 -0.059 0.000 2.142 108 N HA 0.003 4.744 4.740 0.000 0.000 0.186 108 N C 1.612 177.073 175.510 -0.081 0.000 1.023 108 N CA 1.905 54.910 53.050 -0.075 0.000 0.852 108 N CB -0.960 37.477 38.487 -0.084 0.000 0.998 108 N HN 0.381 nan 8.380 nan 0.000 0.424 109 A N 1.091 123.868 122.820 -0.071 0.000 1.897 109 A HA 0.125 4.445 4.320 0.000 0.000 0.215 109 A C 2.414 179.956 177.584 -0.070 0.000 1.181 109 A CA 0.779 52.772 52.037 -0.074 0.000 0.620 109 A CB -0.645 18.320 19.000 -0.059 0.000 0.821 109 A HN 0.268 nan 8.150 nan 0.000 0.443 110 I N -0.936 119.600 120.570 -0.056 0.000 2.202 110 I HA -0.193 3.977 4.170 0.000 0.000 0.242 110 I C 2.433 178.516 176.117 -0.057 0.000 1.091 110 I CA 1.050 62.323 61.300 -0.045 0.000 1.368 110 I CB -0.240 37.741 38.000 -0.032 0.000 1.058 110 I HN 0.367 nan 8.210 nan 0.000 0.410 111 L N 1.310 122.491 121.223 -0.071 0.000 2.012 111 L HA -0.134 4.206 4.340 0.000 0.000 0.210 111 L C 2.391 179.187 176.870 -0.123 0.000 1.073 111 L CA 2.314 57.096 54.840 -0.096 0.000 0.748 111 L CB -1.307 40.692 42.059 -0.098 0.000 0.891 111 L HN 0.222 nan 8.230 nan 0.000 0.431 112 G N -1.159 107.573 108.800 -0.114 0.000 2.505 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 112 G C 1.488 176.316 174.900 -0.119 0.000 1.145 112 G CA 1.362 46.392 45.100 -0.117 0.000 0.761 112 G HN 0.379 nan 8.290 nan 0.000 0.571 113 V N 0.366 120.204 119.914 -0.126 0.000 2.488 113 V HA -0.098 4.022 4.120 0.000 0.000 0.246 113 V C 2.934 178.948 176.094 -0.132 0.000 1.046 113 V CA 1.951 64.148 62.300 -0.172 0.000 1.053 113 V CB -0.120 31.559 31.823 -0.240 0.000 0.679 113 V HN 0.480 nan 8.190 nan 0.000 0.458 114 S N -0.055 115.596 115.700 -0.081 0.000 2.368 114 S HA -0.124 4.346 4.470 0.000 0.000 0.225 114 S C 1.905 176.465 174.600 -0.066 0.000 1.030 114 S CA 1.627 59.805 58.200 -0.036 0.000 0.999 114 S CB -0.260 62.918 63.200 -0.036 0.000 0.844 114 S HN 0.530 nan 8.310 nan 0.000 0.459 115 L N 0.789 121.918 121.223 -0.155 0.000 2.131 115 L HA 0.095 4.435 4.340 0.000 0.000 0.206 115 L C 2.939 179.778 176.870 -0.051 0.000 1.087 115 L CA 0.978 55.676 54.840 -0.237 0.000 0.767 115 L CB -0.692 41.033 42.059 -0.555 0.000 0.917 115 L HN 0.374 nan 8.230 nan 0.000 0.441 116 A N 0.364 123.162 122.820 -0.037 0.000 1.972 116 A HA -0.114 4.206 4.320 0.000 0.000 0.219 116 A C 2.550 180.142 177.584 0.013 0.000 1.169 116 A CA 1.576 53.630 52.037 0.029 0.000 0.635 116 A CB -0.525 18.488 19.000 0.021 0.000 0.810 116 A HN 0.380 nan 8.150 nan 0.000 0.446 117 A N 0.494 123.306 122.820 -0.013 0.000 1.877 117 A HA -0.112 4.208 4.320 0.000 0.000 0.216 117 A C 2.539 180.118 177.584 -0.009 0.000 1.186 117 A CA 2.377 54.410 52.037 -0.006 0.000 0.620 117 A CB -1.051 17.986 19.000 0.062 0.000 0.822 117 A HN 1.028 nan 8.150 nan 0.000 0.443 118 S N -0.249 115.500 115.700 0.081 0.000 2.399 118 S HA -0.189 4.281 4.470 0.000 0.000 0.231 118 S C 2.022 176.666 174.600 0.075 0.000 1.022 118 S CA 1.262 59.576 58.200 0.190 0.000 0.983 118 S CB -0.458 62.936 63.200 0.323 0.000 0.803 118 S HN 0.593 nan 8.310 nan 0.000 0.480 119 R N 1.281 121.806 120.500 0.041 0.000 2.073 119 R HA 0.086 4.426 4.340 0.000 0.000 0.234 119 R C 2.814 178.844 176.300 -0.450 0.000 1.134 119 R CA 1.369 57.456 56.100 -0.022 0.000 0.952 119 R CB -0.791 29.616 30.300 0.178 0.000 0.850 119 R HN 0.577 nan 8.270 nan 0.000 0.433 120 A N 0.955 123.332 122.820 -0.739 0.000 1.930 120 A HA -0.078 4.242 4.320 0.000 0.000 0.217 120 A C 2.307 179.490 177.584 -0.668 0.000 1.175 120 A CA 1.585 52.868 52.037 -1.257 0.000 0.627 120 A CB -0.526 17.983 19.000 -0.819 0.000 0.815 120 A HN 0.415 nan 8.150 nan 0.000 0.443 121 A N 0.010 122.567 122.820 -0.439 0.000 1.877 121 A HA 0.173 4.493 4.320 0.000 0.000 0.216 121 A C 2.521 179.739 177.584 -0.610 0.000 1.186 121 A CA 2.030 53.784 52.037 -0.472 0.000 0.620 121 A CB -1.081 17.642 19.000 -0.462 0.000 0.822 121 A HN 1.046 nan 8.150 nan 0.000 0.443 122 A N 0.052 122.510 122.820 -0.603 0.000 1.883 122 A HA 0.061 4.381 4.320 0.000 0.000 0.217 122 A C 2.542 179.978 177.584 -0.246 0.000 1.186 122 A CA 2.483 54.288 52.037 -0.387 0.000 0.624 122 A CB -1.184 17.706 19.000 -0.184 0.000 0.822 122 A HN 1.154 nan 8.150 nan 0.000 0.444 123 A N -0.407 122.266 122.820 -0.245 0.000 1.883 123 A HA -0.245 4.075 4.320 0.000 0.000 0.217 123 A C 2.075 179.606 177.584 -0.089 0.000 1.186 123 A CA 2.044 54.023 52.037 -0.098 0.000 0.624 123 A CB -0.626 18.369 19.000 -0.008 0.000 0.822 123 A HN 0.724 nan 8.150 nan 0.000 0.444 124 E N -0.215 119.884 120.200 -0.169 0.000 2.072 124 E HA -0.191 4.159 4.350 0.000 0.000 0.191 124 E C 1.831 178.373 176.600 -0.096 0.000 0.985 124 E CA 1.370 57.701 56.400 -0.115 0.000 0.801 124 E CB -0.107 29.506 29.700 -0.146 0.000 0.750 124 E HN 0.612 nan 8.360 nan 0.000 0.452 125 K N -0.027 120.290 120.400 -0.138 0.000 2.366 125 K HA 0.006 4.326 4.320 0.000 0.000 0.198 125 K C 0.417 176.977 176.600 -0.066 0.000 1.044 125 K CA 0.365 56.596 56.287 -0.095 0.000 0.973 125 K CB 0.128 32.568 32.500 -0.099 0.000 0.767 125 K HN 0.139 nan 8.250 nan 0.000 0.475 126 N N 0.548 119.207 118.700 -0.070 0.000 2.816 126 N HA -0.136 4.604 4.740 0.000 0.000 0.247 126 N C -1.030 174.448 175.510 -0.053 0.000 1.100 126 N CA 0.946 53.969 53.050 -0.044 0.000 0.687 126 N CB -1.089 37.383 38.487 -0.026 0.000 1.003 126 N HN 0.132 nan 8.380 nan 0.000 0.554 127 V N -3.096 116.770 119.914 -0.080 0.000 3.102 127 V HA 0.835 4.955 4.120 0.000 0.000 0.312 127 V C -2.473 173.520 176.094 -0.167 0.000 1.135 127 V CA -1.809 60.425 62.300 -0.110 0.000 1.022 127 V CB 1.928 33.699 31.823 -0.086 0.000 1.056 127 V HN -0.156 nan 8.190 nan 0.000 0.436 128 P HA 0.266 nan 4.420 nan 0.000 0.271 128 P C 0.684 177.732 177.300 -0.421 0.000 1.218 128 P CA -0.323 62.521 63.100 -0.427 0.000 0.780 128 P CB 0.814 31.985 31.700 -0.881 0.000 0.901 129 L N 4.081 125.158 121.223 -0.243 0.000 2.021 129 L HA -0.259 4.081 4.340 0.000 0.000 0.215 129 L C 2.220 179.013 176.870 -0.128 0.000 1.074 129 L CA 2.040 56.815 54.840 -0.109 0.000 0.760 129 L CB -1.674 40.361 42.059 -0.040 0.000 0.889 129 L HN 0.508 nan 8.230 nan 0.000 0.433 130 Y N -1.044 119.220 120.300 -0.059 0.000 2.193 130 Y HA -0.220 4.330 4.550 0.000 0.000 0.285 130 Y C 2.462 178.390 175.900 0.046 0.000 1.166 130 Y CA 1.739 59.808 58.100 -0.052 0.000 1.181 130 Y CB -1.252 37.149 38.460 -0.098 0.000 0.976 130 Y HN 0.122 nan 8.280 nan 0.000 0.520 131 K N 0.199 120.426 120.400 -0.289 0.000 2.097 131 K HA -0.253 4.067 4.320 0.000 0.000 0.205 131 K C 2.056 178.693 176.600 0.062 0.000 1.050 131 K CA 1.883 58.166 56.287 -0.006 0.000 0.938 131 K CB -0.609 31.786 32.500 -0.175 0.000 0.718 131 K HN 0.614 nan 8.250 nan 0.000 0.442 132 H N 0.314 119.340 119.070 -0.074 0.000 2.326 132 H HA -0.053 4.503 4.556 0.000 0.000 0.301 132 H C 1.820 177.156 175.328 0.013 0.000 1.081 132 H CA 1.517 57.546 56.048 -0.031 0.000 1.334 132 H CB -0.123 29.609 29.762 -0.051 0.000 1.385 132 H HN 0.031 nan 8.280 nan 0.000 0.504 133 L N 0.366 121.555 121.223 -0.057 0.000 2.131 133 L HA -0.026 4.314 4.340 0.000 0.000 0.210 133 L C 2.540 179.397 176.870 -0.021 0.000 1.092 133 L CA 1.703 56.504 54.840 -0.066 0.000 0.759 133 L CB -1.251 40.799 42.059 -0.016 0.000 0.903 133 L HN 0.503 nan 8.230 nan 0.000 0.435 134 A N -1.271 121.578 122.820 0.048 0.000 1.930 134 A HA -0.138 4.182 4.320 0.000 0.000 0.215 134 A C 1.998 179.581 177.584 -0.001 0.000 1.176 134 A CA 1.346 53.419 52.037 0.061 0.000 0.632 134 A CB -0.421 18.666 19.000 0.144 0.000 0.819 134 A HN 0.351 nan 8.150 nan 0.000 0.445 135 D N 0.451 120.840 120.400 -0.018 0.000 2.084 135 D HA -0.134 4.506 4.640 0.000 0.000 0.194 135 D C 1.976 178.231 176.300 -0.075 0.000 0.990 135 D CA 1.125 55.103 54.000 -0.037 0.000 0.826 135 D CB -0.415 40.379 40.800 -0.010 0.000 0.971 135 D HN 0.421 nan 8.370 nan 0.000 0.453 136 L N 0.877 122.005 121.223 -0.157 0.000 2.079 136 L HA -0.173 4.167 4.340 0.000 0.000 0.210 136 L C 2.204 179.046 176.870 -0.047 0.000 1.081 136 L CA 1.538 56.300 54.840 -0.129 0.000 0.752 136 L CB -0.534 41.402 42.059 -0.206 0.000 0.896 136 L HN 0.079 nan 8.230 nan 0.000 0.433 137 S N -1.729 113.958 115.700 -0.022 0.000 2.575 137 S HA 0.057 4.527 4.470 0.000 0.000 0.215 137 S C 0.729 175.335 174.600 0.009 0.000 0.966 137 S CA -0.367 57.843 58.200 0.017 0.000 0.911 137 S CB -0.021 63.214 63.200 0.057 0.000 0.780 137 S HN 0.316 nan 8.310 nan 0.000 0.514 138 K N 1.109 121.502 120.400 -0.013 0.000 3.096 138 K HA -0.122 4.198 4.320 0.000 0.000 0.266 138 K C -0.717 175.860 176.600 -0.038 0.000 1.043 138 K CA 0.497 56.771 56.287 -0.022 0.000 0.758 138 K CB -2.218 30.273 32.500 -0.014 0.000 1.260 138 K HN 0.447 nan 8.250 nan 0.000 0.481 139 S N 0.539 116.211 115.700 -0.046 0.000 2.616 139 S HA 0.258 4.728 4.470 0.000 0.000 0.277 139 S C 0.285 174.809 174.600 -0.127 0.000 1.234 139 S CA -0.914 57.236 58.200 -0.084 0.000 1.028 139 S CB 1.536 64.699 63.200 -0.062 0.000 0.988 139 S HN 0.180 nan 8.310 nan 0.000 0.522 140 K N 1.200 121.505 120.400 -0.158 0.000 2.382 140 K HA 0.124 4.444 4.320 0.000 0.000 0.275 140 K C 0.840 177.259 176.600 -0.301 0.000 1.009 140 K CA 0.201 56.378 56.287 -0.183 0.000 0.970 140 K CB 0.362 32.764 32.500 -0.164 0.000 0.934 140 K HN 0.782 nan 8.250 nan 0.000 0.479 141 T N -2.140 112.202 114.554 -0.354 0.000 3.145 141 T HA 0.100 4.450 4.350 0.000 0.000 0.281 141 T C -0.324 174.101 174.700 -0.460 0.000 1.003 141 T CA -0.548 61.136 62.100 -0.693 0.000 0.901 141 T CB 0.048 68.578 68.868 -0.564 0.000 1.112 141 T HN 0.345 nan 8.240 nan 0.000 0.535 142 S N 1.909 117.470 115.700 -0.232 0.000 2.620 142 S HA 0.659 5.129 4.470 0.000 0.000 0.244 142 S C -2.747 171.815 174.600 -0.064 0.000 1.192 142 S CA -1.008 57.134 58.200 -0.097 0.000 1.148 142 S CB 1.301 64.473 63.200 -0.047 0.000 1.106 142 S HN 0.272 nan 8.310 nan 0.000 0.474 143 P HA 0.512 nan 4.420 nan 0.000 0.301 143 P C -1.022 176.248 177.300 -0.050 0.000 1.309 143 P CA -0.706 62.401 63.100 0.011 0.000 0.782 143 P CB 0.494 32.230 31.700 0.061 0.000 1.282 144 Y N -1.393 118.909 120.300 0.004 0.000 2.307 144 Y HA 0.361 4.911 4.550 0.000 0.000 0.324 144 Y C 0.513 176.404 175.900 -0.016 0.000 1.238 144 Y CA -0.257 57.837 58.100 -0.010 0.000 1.280 144 Y CB 1.085 39.529 38.460 -0.027 0.000 1.248 144 Y HN -0.090 nan 8.280 nan 0.000 0.508 145 V N 4.548 124.536 119.914 0.124 0.000 2.417 145 V HA 0.330 4.450 4.120 0.000 0.000 0.291 145 V C -0.352 175.784 176.094 0.070 0.000 1.024 145 V CA -0.996 61.349 62.300 0.076 0.000 0.861 145 V CB 1.327 33.168 31.823 0.031 0.000 0.985 145 V HN 0.525 nan 8.190 nan 0.000 0.436 146 L N 7.960 129.243 121.223 0.100 0.000 2.334 146 L HA 0.526 4.866 4.340 0.000 0.000 0.277 146 L C -2.093 174.886 176.870 0.181 0.000 1.075 146 L CA -1.387 53.522 54.840 0.115 0.000 0.804 146 L CB 1.874 44.025 42.059 0.152 0.000 1.174 146 L HN 0.451 nan 8.230 nan 0.000 0.438 147 P HA 0.194 nan 4.420 nan 0.000 0.285 147 P C -0.949 176.578 177.300 0.379 0.000 1.269 147 P CA -0.497 62.724 63.100 0.202 0.000 0.844 147 P CB 1.868 33.671 31.700 0.172 0.000 1.094 148 V N 3.882 123.909 119.914 0.189 0.000 2.488 148 V HA 0.182 4.302 4.120 0.000 0.000 0.277 148 V C -1.737 174.488 176.094 0.217 0.000 1.046 148 V CA -1.437 60.973 62.300 0.184 0.000 0.986 148 V CB 0.504 32.286 31.823 -0.069 0.000 0.989 148 V HN 0.577 nan 8.190 nan 0.000 0.475 149 P HA 0.284 nan 4.420 nan 0.000 0.287 149 P C -1.017 176.273 177.300 -0.016 0.000 1.281 149 P CA -0.330 62.866 63.100 0.159 0.000 0.781 149 P CB 0.552 32.318 31.700 0.110 0.000 0.903 150 F N 3.515 123.426 119.950 -0.065 0.000 2.334 150 F HA 0.305 4.832 4.527 0.000 0.000 0.365 150 F C 0.666 176.407 175.800 -0.099 0.000 1.124 150 F CA -0.475 57.464 58.000 -0.103 0.000 1.166 150 F CB 0.320 39.244 39.000 -0.126 0.000 1.355 150 F HN 0.035 nan 8.300 nan 0.000 0.532 151 L N 3.623 124.847 121.223 0.001 0.000 2.281 151 L HA 0.261 4.601 4.340 0.000 0.000 0.285 151 L C 0.675 177.551 176.870 0.010 0.000 1.074 151 L CA -0.354 54.466 54.840 -0.034 0.000 0.817 151 L CB 0.390 42.395 42.059 -0.091 0.000 1.168 151 L HN 0.526 nan 8.230 nan 0.000 0.434 152 N N 2.670 121.379 118.700 0.015 0.000 2.475 152 N HA 0.097 4.837 4.740 0.000 0.000 0.267 152 N C 0.492 176.056 175.510 0.090 0.000 1.169 152 N CA -0.086 53.007 53.050 0.071 0.000 0.947 152 N CB 1.666 40.205 38.487 0.086 0.000 1.061 152 N HN 0.596 nan 8.380 nan 0.000 0.466 153 V N 2.237 122.243 119.914 0.154 0.000 3.473 153 V HA 0.435 4.555 4.120 0.000 0.000 0.253 153 V C 0.332 176.535 176.094 0.182 0.000 1.340 153 V CA 0.009 62.447 62.300 0.231 0.000 1.103 153 V CB 0.112 32.064 31.823 0.214 0.000 0.881 153 V HN 0.488 nan 8.190 nan 0.000 0.451 154 L N 1.586 122.910 121.223 0.167 0.000 2.482 154 L HA 0.671 5.011 4.340 0.000 0.000 0.263 154 L C -1.772 175.238 176.870 0.233 0.000 0.957 154 L CA -0.344 54.568 54.840 0.121 0.000 0.836 154 L CB 2.430 44.474 42.059 -0.026 0.000 1.324 154 L HN 0.426 nan 8.230 nan 0.000 0.406 155 N N 2.469 121.276 118.700 0.179 0.000 2.272 155 N HA 0.860 5.600 4.740 0.000 0.000 0.305 155 N C -0.547 175.081 175.510 0.195 0.000 1.103 155 N CA -0.650 52.543 53.050 0.239 0.000 0.791 155 N CB 2.213 40.829 38.487 0.215 0.000 1.356 155 N HN 0.687 nan 8.380 nan 0.000 0.486 156 G N -1.028 107.919 108.800 0.245 0.000 3.183 156 G HA2 0.732 4.692 3.960 0.000 0.000 0.247 156 G HA3 0.732 4.692 3.960 0.000 0.000 0.247 156 G C 0.240 175.219 174.900 0.132 0.000 1.211 156 G CA -0.249 44.952 45.100 0.168 0.000 0.835 156 G HN 0.822 nan 8.290 nan 0.000 0.604 157 G N -0.324 108.547 108.800 0.117 0.000 2.583 157 G HA2 -0.256 3.704 3.960 0.000 0.000 0.292 157 G HA3 -0.256 3.704 3.960 0.000 0.000 0.292 157 G C 1.484 176.422 174.900 0.063 0.000 1.203 157 G CA 1.105 46.321 45.100 0.192 0.000 0.987 157 G HN 1.519 nan 8.290 nan 0.000 0.554 158 S N 0.367 116.092 115.700 0.041 0.000 2.507 158 S HA 0.011 4.481 4.470 0.000 0.000 0.235 158 S C 1.384 175.912 174.600 -0.120 0.000 0.988 158 S CA 1.702 59.865 58.200 -0.061 0.000 0.944 158 S CB -0.256 62.883 63.200 -0.102 0.000 0.762 158 S HN 0.638 nan 8.310 nan 0.000 0.526 159 H N 0.414 119.540 119.070 0.093 0.000 2.517 159 H HA 0.607 5.163 4.556 0.000 0.000 0.282 159 H C 0.365 175.714 175.328 0.035 0.000 1.023 159 H CA 0.015 56.099 56.048 0.060 0.000 1.169 159 H CB 0.306 30.108 29.762 0.066 0.000 1.454 159 H HN 0.331 nan 8.280 nan 0.000 0.556 160 A N 0.111 122.980 122.820 0.082 0.000 2.610 160 A HA 0.628 4.948 4.320 0.000 0.000 0.291 160 A C 0.094 177.660 177.584 -0.030 0.000 1.086 160 A CA -0.320 51.733 52.037 0.027 0.000 0.677 160 A CB 0.663 19.677 19.000 0.023 0.000 1.278 160 A HN 0.272 nan 8.150 nan 0.000 0.414 161 G N -0.990 107.785 108.800 -0.041 0.000 2.537 161 G HA2 0.777 4.737 3.960 0.000 0.000 0.297 161 G HA3 0.777 4.737 3.960 0.000 0.000 0.297 161 G C 0.610 175.462 174.900 -0.079 0.000 1.310 161 G CA 0.086 45.150 45.100 -0.060 0.000 1.027 161 G HN 2.505 nan 8.290 nan 0.000 0.505 162 G N -2.386 106.366 108.800 -0.080 0.000 2.712 162 G HA2 0.361 4.321 3.960 0.000 0.000 0.683 162 G HA3 0.361 4.321 3.960 0.000 0.000 0.683 162 G C 0.734 175.565 174.900 -0.114 0.000 1.320 162 G CA 0.278 45.330 45.100 -0.080 0.000 0.847 162 G HN 1.756 nan 8.290 nan 0.000 0.553 163 A N -0.508 122.253 122.820 -0.099 0.000 2.132 163 A HA 0.548 4.868 4.320 0.000 0.000 0.213 163 A C 1.515 179.023 177.584 -0.128 0.000 1.154 163 A CA 1.396 53.361 52.037 -0.120 0.000 0.753 163 A CB -0.055 18.902 19.000 -0.073 0.000 0.826 163 A HN 2.027 nan 8.150 nan 0.000 0.469 164 L N 0.581 121.750 121.223 -0.091 0.000 2.654 164 L HA 0.242 4.582 4.340 0.000 0.000 0.271 164 L C 1.260 178.117 176.870 -0.021 0.000 1.169 164 L CA 0.615 55.430 54.840 -0.042 0.000 0.947 164 L CB 0.501 42.552 42.059 -0.013 0.000 1.232 164 L HN 0.207 nan 8.230 nan 0.000 0.486 165 A N 6.177 128.983 122.820 -0.024 0.000 2.081 165 A HA 0.217 4.537 4.320 0.000 0.000 0.214 165 A C 0.862 178.517 177.584 0.119 0.000 1.158 165 A CA 0.121 52.208 52.037 0.083 0.000 0.724 165 A CB -0.382 18.444 19.000 -0.290 0.000 0.826 165 A HN 0.646 nan 8.150 nan 0.000 0.463 166 L N 0.226 121.500 121.223 0.085 0.000 2.416 166 L HA 0.110 4.450 4.340 0.000 0.000 0.272 166 L C 1.490 178.422 176.870 0.103 0.000 1.161 166 L CA -0.149 54.736 54.840 0.075 0.000 0.845 166 L CB 0.736 42.776 42.059 -0.032 0.000 1.119 166 L HN 0.493 nan 8.230 nan 0.000 0.464 167 Q N 2.024 121.844 119.800 0.032 0.000 2.123 167 Q HA 0.044 4.384 4.340 0.000 0.000 0.196 167 Q C -0.273 175.781 176.000 0.089 0.000 0.958 167 Q CA 0.935 56.787 55.803 0.082 0.000 0.841 167 Q CB 0.589 29.370 28.738 0.072 0.000 0.915 167 Q HN 0.686 nan 8.270 nan 0.000 0.455 168 E N -0.409 119.737 120.200 -0.089 0.000 2.275 168 E HA 0.338 4.688 4.350 0.000 0.000 0.270 168 E C -1.674 174.747 176.600 -0.299 0.000 0.882 168 E CA -0.480 55.905 56.400 -0.025 0.000 0.758 168 E CB 1.709 31.415 29.700 0.010 0.000 1.195 168 E HN 0.021 nan 8.360 nan 0.000 0.419 169 F N 2.313 122.277 119.950 0.023 0.000 2.449 169 F HA 0.479 5.006 4.527 0.000 0.000 0.342 169 F C 0.060 175.873 175.800 0.022 0.000 1.127 169 F CA -0.510 57.491 58.000 0.001 0.000 0.975 169 F CB 1.176 40.161 39.000 -0.024 0.000 1.146 169 F HN 0.203 nan 8.300 nan 0.000 0.444 170 M N 4.694 124.379 119.600 0.142 0.000 2.664 170 M HA 0.650 5.131 4.480 0.000 0.000 0.314 170 M C -0.671 175.671 176.300 0.069 0.000 1.200 170 M CA -0.891 54.478 55.300 0.116 0.000 0.916 170 M CB 2.693 35.387 32.600 0.157 0.000 1.717 170 M HN 0.508 nan 8.290 nan 0.000 0.470 171 I N -0.555 120.016 120.570 0.002 0.000 2.603 171 I HA 0.960 5.130 4.170 0.000 0.000 0.300 171 I C -0.913 175.059 176.117 -0.241 0.000 1.017 171 I CA -0.881 60.375 61.300 -0.073 0.000 1.098 171 I CB 2.024 40.003 38.000 -0.035 0.000 1.279 171 I HN 0.679 nan 8.210 nan 0.000 0.437 172 A N 5.223 127.829 122.820 -0.357 0.000 2.410 172 A HA 0.732 5.052 4.320 0.000 0.000 0.289 172 A C -2.728 174.638 177.584 -0.363 0.000 1.200 172 A CA -1.450 50.202 52.037 -0.642 0.000 0.751 172 A CB 0.838 19.051 19.000 -1.312 0.000 1.161 172 A HN 0.585 nan 8.150 nan 0.000 0.459 173 P HA 0.121 nan 4.420 nan 0.000 0.225 173 P C 1.191 178.498 177.300 0.013 0.000 1.813 173 P CA 0.115 63.144 63.100 -0.119 0.000 1.013 173 P CB 0.026 31.630 31.700 -0.161 0.000 1.961 174 T N -2.608 111.937 114.554 -0.015 0.000 2.962 174 T HA -0.082 4.268 4.350 0.000 0.000 0.270 174 T C 1.995 176.794 174.700 0.164 0.000 1.088 174 T CA 1.286 63.438 62.100 0.086 0.000 1.127 174 T CB -0.897 68.023 68.868 0.086 0.000 0.883 174 T HN 0.237 nan 8.240 nan 0.000 0.493 175 G N 1.177 110.042 108.800 0.109 0.000 2.598 175 G HA2 0.396 4.356 3.960 0.000 0.000 0.215 175 G HA3 0.396 4.356 3.960 0.000 0.000 0.215 175 G C 0.706 175.671 174.900 0.109 0.000 1.131 175 G CA 0.150 45.310 45.100 0.100 0.000 0.785 175 G HN 0.873 nan 8.290 nan 0.000 0.539 176 A N -0.032 122.857 122.820 0.115 0.000 2.386 176 A HA 0.554 4.874 4.320 0.000 0.000 0.246 176 A C 1.279 178.901 177.584 0.062 0.000 1.089 176 A CA -0.071 51.951 52.037 -0.025 0.000 0.790 176 A CB 0.618 19.453 19.000 -0.276 0.000 1.042 176 A HN 0.100 nan 8.150 nan 0.000 0.497 177 K N -0.334 120.018 120.400 -0.080 0.000 2.360 177 K HA 0.143 4.463 4.320 0.000 0.000 0.196 177 K C 0.449 177.003 176.600 -0.076 0.000 1.049 177 K CA 1.187 57.489 56.287 0.024 0.000 1.049 177 K CB -0.019 32.493 32.500 0.020 0.000 0.881 177 K HN 0.922 nan 8.250 nan 0.000 0.542 178 T N -3.597 110.716 114.554 -0.401 0.000 2.841 178 T HA 0.365 4.715 4.350 0.000 0.000 0.296 178 T C 0.545 174.725 174.700 -0.866 0.000 1.166 178 T CA -0.839 61.039 62.100 -0.369 0.000 1.007 178 T CB 0.792 69.567 68.868 -0.154 0.000 1.253 178 T HN -0.099 nan 8.240 nan 0.000 0.511 179 F N 1.571 121.161 119.950 -0.600 0.000 2.113 179 F HA 0.169 4.696 4.527 0.000 0.000 0.297 179 F C 2.637 178.244 175.800 -0.321 0.000 1.103 179 F CA 1.960 59.689 58.000 -0.452 0.000 1.248 179 F CB -0.805 38.146 39.000 -0.081 0.000 0.999 179 F HN 0.789 nan 8.300 nan 0.000 0.475 180 A N -0.124 122.605 122.820 -0.152 0.000 1.940 180 A HA -0.281 4.039 4.320 0.000 0.000 0.219 180 A C 2.244 179.659 177.584 -0.281 0.000 1.176 180 A CA 2.019 53.956 52.037 -0.167 0.000 0.631 180 A CB -1.045 17.928 19.000 -0.046 0.000 0.814 180 A HN 0.605 nan 8.150 nan 0.000 0.446 181 E N -0.298 119.710 120.200 -0.320 0.000 2.047 181 E HA -0.100 4.250 4.350 0.000 0.000 0.191 181 E C 2.206 178.579 176.600 -0.379 0.000 0.987 181 E CA 0.953 57.172 56.400 -0.301 0.000 0.799 181 E CB -0.259 29.279 29.700 -0.270 0.000 0.752 181 E HN 0.531 nan 8.360 nan 0.000 0.449 182 A N 1.075 123.569 122.820 -0.543 0.000 1.933 182 A HA -0.176 4.144 4.320 0.000 0.000 0.218 182 A C 2.114 179.416 177.584 -0.470 0.000 1.175 182 A CA 1.242 52.983 52.037 -0.493 0.000 0.628 182 A CB -0.586 18.088 19.000 -0.543 0.000 0.814 182 A HN 0.376 nan 8.150 nan 0.000 0.444 183 L N -0.227 120.641 121.223 -0.591 0.000 2.056 183 L HA -0.065 4.275 4.340 0.000 0.000 0.207 183 L C 2.417 179.134 176.870 -0.256 0.000 1.078 183 L CA 2.236 56.807 54.840 -0.448 0.000 0.749 183 L CB -0.649 41.090 42.059 -0.534 0.000 0.901 183 L HN 0.489 nan 8.230 nan 0.000 0.433 184 R N -0.285 120.077 120.500 -0.230 0.000 2.070 184 R HA -0.161 4.179 4.340 0.000 0.000 0.232 184 R C 2.385 178.603 176.300 -0.137 0.000 1.138 184 R CA 2.186 58.207 56.100 -0.132 0.000 0.936 184 R CB -0.502 29.733 30.300 -0.109 0.000 0.839 184 R HN 0.410 nan 8.270 nan 0.000 0.429 185 I N 0.494 120.912 120.570 -0.253 0.000 2.145 185 I HA -0.270 3.900 4.170 0.000 0.000 0.244 185 I C 2.470 178.432 176.117 -0.259 0.000 1.075 185 I CA 1.763 62.796 61.300 -0.445 0.000 1.332 185 I CB -0.656 36.992 38.000 -0.587 0.000 1.033 185 I HN 0.504 nan 8.210 nan 0.000 0.410 186 G N 0.118 108.789 108.800 -0.214 0.000 2.418 186 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 186 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 186 G C 1.770 176.632 174.900 -0.062 0.000 1.158 186 G CA 1.064 46.081 45.100 -0.138 0.000 0.771 186 G HN 0.526 nan 8.290 nan 0.000 0.545 187 S N 0.696 116.360 115.700 -0.059 0.000 2.402 187 S HA -0.042 4.428 4.470 0.000 0.000 0.229 187 S C 1.963 176.637 174.600 0.123 0.000 1.021 187 S CA 1.574 59.771 58.200 -0.005 0.000 0.974 187 S CB -0.249 62.978 63.200 0.046 0.000 0.800 187 S HN 0.582 nan 8.310 nan 0.000 0.484 188 E N 1.018 121.312 120.200 0.157 0.000 2.107 188 E HA -0.009 4.341 4.350 0.000 0.000 0.191 188 E C 2.116 178.824 176.600 0.181 0.000 0.982 188 E CA 1.025 57.559 56.400 0.225 0.000 0.809 188 E CB -0.322 29.518 29.700 0.234 0.000 0.756 188 E HN 0.390 nan 8.360 nan 0.000 0.459 189 V N 0.913 120.913 119.914 0.143 0.000 2.358 189 V HA -0.277 3.843 4.120 0.000 0.000 0.246 189 V C 2.058 178.196 176.094 0.074 0.000 1.047 189 V CA 1.820 64.188 62.300 0.114 0.000 1.035 189 V CB -0.594 31.284 31.823 0.092 0.000 0.658 189 V HN 0.290 nan 8.190 nan 0.000 0.452 190 Y N 1.280 121.540 120.300 -0.067 0.000 2.081 190 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 190 Y C 2.597 178.420 175.900 -0.127 0.000 1.163 190 Y CA 2.374 60.392 58.100 -0.138 0.000 1.135 190 Y CB -0.612 37.705 38.460 -0.239 0.000 0.970 190 Y HN 0.423 nan 8.280 nan 0.000 0.498 191 H N -0.702 118.367 119.070 -0.002 0.000 2.353 191 H HA -0.145 4.411 4.556 0.000 0.000 0.300 191 H C 2.152 177.419 175.328 -0.102 0.000 1.090 191 H CA 1.518 57.518 56.048 -0.080 0.000 1.327 191 H CB -0.205 29.572 29.762 0.025 0.000 1.383 191 H HN 0.379 nan 8.280 nan 0.000 0.508 192 N N 0.494 119.229 118.700 0.058 0.000 2.166 192 N HA -0.137 4.603 4.740 0.000 0.000 0.186 192 N C 1.930 177.416 175.510 -0.042 0.000 1.019 192 N CA 0.750 53.809 53.050 0.014 0.000 0.856 192 N CB -0.199 38.306 38.487 0.029 0.000 0.993 192 N HN 0.186 nan 8.380 nan 0.000 0.426 193 L N 2.197 123.367 121.223 -0.089 0.000 2.013 193 L HA -0.158 4.182 4.340 0.000 0.000 0.212 193 L C 2.229 179.008 176.870 -0.151 0.000 1.073 193 L CA 1.787 56.556 54.840 -0.119 0.000 0.753 193 L CB -0.530 41.447 42.059 -0.137 0.000 0.890 193 L HN 0.010 nan 8.230 nan 0.000 0.432 194 K N -1.379 118.875 120.400 -0.244 0.000 2.057 194 K HA -0.132 4.188 4.320 0.000 0.000 0.207 194 K C 2.126 178.678 176.600 -0.079 0.000 1.049 194 K CA 1.477 57.647 56.287 -0.197 0.000 0.931 194 K CB -0.070 32.259 32.500 -0.286 0.000 0.714 194 K HN 0.350 nan 8.250 nan 0.000 0.440 195 S N 1.288 116.956 115.700 -0.053 0.000 2.351 195 S HA -0.138 4.332 4.470 0.000 0.000 0.220 195 S C 1.865 176.454 174.600 -0.017 0.000 1.035 195 S CA 1.238 59.425 58.200 -0.023 0.000 1.031 195 S CB -0.323 62.869 63.200 -0.013 0.000 0.928 195 S HN 0.227 nan 8.310 nan 0.000 0.433 196 L N 1.025 122.237 121.223 -0.017 0.000 2.013 196 L HA -0.185 4.155 4.340 0.000 0.000 0.212 196 L C 2.715 179.603 176.870 0.029 0.000 1.073 196 L CA 1.483 56.321 54.840 -0.003 0.000 0.753 196 L CB -1.513 40.547 42.059 0.001 0.000 0.890 196 L HN 0.359 nan 8.230 nan 0.000 0.432 197 T N -0.213 114.374 114.554 0.054 0.000 2.652 197 T HA -0.210 4.140 4.350 0.000 0.000 0.267 197 T C 1.870 176.657 174.700 0.144 0.000 1.039 197 T CA 1.470 63.660 62.100 0.150 0.000 1.153 197 T CB -0.167 68.723 68.868 0.038 0.000 0.863 197 T HN 0.331 nan 8.240 nan 0.000 0.428 198 K N 1.007 121.439 120.400 0.054 0.000 2.097 198 K HA -0.079 4.241 4.320 0.000 0.000 0.206 198 K C 2.431 179.041 176.600 0.017 0.000 1.049 198 K CA 1.148 57.456 56.287 0.036 0.000 0.933 198 K CB -0.126 32.381 32.500 0.011 0.000 0.717 198 K HN 0.286 nan 8.250 nan 0.000 0.442 199 K N 0.749 121.147 120.400 -0.003 0.000 2.025 199 K HA -0.081 4.239 4.320 0.000 0.000 0.207 199 K C 2.206 178.756 176.600 -0.084 0.000 1.049 199 K CA 1.282 57.548 56.287 -0.035 0.000 0.933 199 K CB 0.041 32.517 32.500 -0.040 0.000 0.714 199 K HN 0.082 nan 8.250 nan 0.000 0.438 200 R N -0.949 119.469 120.500 -0.137 0.000 2.127 200 R HA -0.019 4.321 4.340 0.000 0.000 0.217 200 R C 1.321 177.281 176.300 -0.567 0.000 1.074 200 R CA 1.040 56.916 56.100 -0.374 0.000 0.991 200 R CB 0.090 30.070 30.300 -0.533 0.000 0.895 200 R HN 0.255 nan 8.270 nan 0.000 0.450 201 Y N -0.508 119.774 120.300 -0.030 0.000 2.430 201 Y HA 0.379 4.929 4.550 0.000 0.000 0.248 201 Y C 0.904 176.791 175.900 -0.022 0.000 1.108 201 Y CA 0.187 58.271 58.100 -0.028 0.000 1.264 201 Y CB 1.312 39.753 38.460 -0.032 0.000 1.172 201 Y HN 0.161 nan 8.280 nan 0.000 0.520 202 G N -0.019 108.829 108.800 0.079 0.000 2.539 202 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 202 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 202 G C 0.621 175.550 174.900 0.049 0.000 1.258 202 G CA -0.530 44.599 45.100 0.048 0.000 0.846 202 G HN 0.357 nan 8.290 nan 0.000 0.647 203 A N 0.407 123.243 122.820 0.028 0.000 1.927 203 A HA 0.009 4.329 4.320 0.000 0.000 0.220 203 A C 2.890 180.488 177.584 0.025 0.000 1.185 203 A CA 3.616 55.666 52.037 0.022 0.000 0.639 203 A CB -0.932 18.077 19.000 0.014 0.000 0.820 203 A HN 2.430 nan 8.150 nan 0.000 0.451 204 S N 0.058 115.774 115.700 0.027 0.000 2.382 204 S HA 0.047 4.517 4.470 0.000 0.000 0.228 204 S C 2.031 176.645 174.600 0.024 0.000 1.027 204 S CA 1.275 59.490 58.200 0.024 0.000 0.991 204 S CB -0.738 62.476 63.200 0.025 0.000 0.823 204 S HN 1.045 nan 8.310 nan 0.000 0.469 205 A N 1.527 124.368 122.820 0.035 0.000 2.125 205 A HA 0.221 4.541 4.320 0.000 0.000 0.219 205 A C 2.211 179.800 177.584 0.008 0.000 1.156 205 A CA 1.327 53.380 52.037 0.025 0.000 0.671 205 A CB -1.433 17.621 19.000 0.090 0.000 0.794 205 A HN 0.683 nan 8.150 nan 0.000 0.459 206 G N -0.503 108.306 108.800 0.015 0.000 2.650 206 G HA2 0.000 3.960 3.960 0.000 0.000 0.214 206 G HA3 0.000 3.960 3.960 0.000 0.000 0.214 206 G C 0.560 175.468 174.900 0.014 0.000 1.136 206 G CA -0.006 45.097 45.100 0.004 0.000 0.789 206 G HN 0.658 nan 8.290 nan 0.000 0.536 207 N N -0.545 118.167 118.700 0.020 0.000 2.444 207 N HA 0.399 5.139 4.740 0.000 0.000 0.255 207 N C -0.194 175.338 175.510 0.038 0.000 1.255 207 N CA -0.304 52.765 53.050 0.030 0.000 0.933 207 N CB 1.799 40.302 38.487 0.026 0.000 1.143 207 N HN 0.087 nan 8.380 nan 0.000 0.453 208 V N -1.552 118.393 119.914 0.051 0.000 2.769 208 V HA 0.807 4.927 4.120 0.000 0.000 0.312 208 V C 0.709 176.828 176.094 0.042 0.000 1.058 208 V CA -0.792 61.546 62.300 0.063 0.000 0.952 208 V CB 1.110 32.991 31.823 0.097 0.000 1.019 208 V HN 0.646 nan 8.190 nan 0.000 0.445 209 G N 1.382 110.206 108.800 0.039 0.000 2.588 209 G HA2 0.285 4.245 3.960 0.000 0.000 0.281 209 G HA3 0.285 4.245 3.960 0.000 0.000 0.281 209 G C 0.246 175.140 174.900 -0.010 0.000 1.236 209 G CA 0.037 45.142 45.100 0.008 0.000 0.969 209 G HN 0.812 nan 8.290 nan 0.000 0.504 210 D N -0.426 119.940 120.400 -0.058 0.000 2.203 210 D HA -0.104 4.536 4.640 0.000 0.000 0.199 210 D C 1.976 178.251 176.300 -0.041 0.000 0.997 210 D CA 1.326 55.288 54.000 -0.063 0.000 0.863 210 D CB 0.221 40.949 40.800 -0.120 0.000 0.928 210 D HN 0.653 nan 8.370 nan 0.000 0.458 211 E N -1.369 118.815 120.200 -0.027 0.000 2.472 211 E HA 0.260 4.610 4.350 0.000 0.000 0.196 211 E C 1.189 177.815 176.600 0.043 0.000 1.033 211 E CA 0.361 56.784 56.400 0.037 0.000 0.886 211 E CB 0.861 30.621 29.700 0.100 0.000 0.944 211 E HN 0.277 nan 8.360 nan 0.000 0.492 212 G N 0.926 109.747 108.800 0.035 0.000 2.184 212 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 212 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 212 G C 0.453 175.424 174.900 0.118 0.000 0.995 212 G CA -0.344 44.778 45.100 0.037 0.000 0.651 212 G HN 0.442 nan 8.290 nan 0.000 0.511 213 G N -0.523 108.354 108.800 0.127 0.000 2.502 213 G HA2 0.770 4.730 3.960 0.000 0.000 0.305 213 G HA3 0.770 4.730 3.960 0.000 0.000 0.305 213 G C 0.601 175.584 174.900 0.140 0.000 1.190 213 G CA 0.254 45.479 45.100 0.210 0.000 0.933 213 G HN 1.458 nan 8.290 nan 0.000 0.503 214 V N -2.409 117.567 119.914 0.102 0.000 3.264 214 V HA 0.716 4.836 4.120 0.000 0.000 0.304 214 V C 0.642 176.740 176.094 0.007 0.000 1.086 214 V CA -0.159 62.155 62.300 0.024 0.000 1.090 214 V CB 1.372 33.174 31.823 -0.035 0.000 1.112 214 V HN 1.467 nan 8.190 nan 0.000 0.472 215 A N 2.079 124.883 122.820 -0.027 0.000 3.453 215 A HA 0.598 4.918 4.320 0.000 0.000 0.262 215 A C -1.927 175.594 177.584 -0.106 0.000 1.026 215 A CA -0.954 51.059 52.037 -0.040 0.000 0.938 215 A CB -0.424 18.582 19.000 0.011 0.000 1.246 215 A HN 0.828 nan 8.150 nan 0.000 0.546 216 P HA 0.039 nan 4.420 nan 0.000 0.272 216 P C -0.453 176.662 177.300 -0.308 0.000 1.240 216 P CA -0.324 62.566 63.100 -0.350 0.000 0.791 216 P CB 0.647 31.844 31.700 -0.838 0.000 0.978 217 N N 1.607 120.159 118.700 -0.248 0.000 2.448 217 N HA 0.139 4.879 4.740 0.000 0.000 0.250 217 N C -0.720 174.691 175.510 -0.164 0.000 1.136 217 N CA -0.042 52.928 53.050 -0.132 0.000 0.953 217 N CB -0.712 37.757 38.487 -0.030 0.000 1.251 217 N HN 0.300 nan 8.380 nan 0.000 0.502 218 I N 2.646 123.104 120.570 -0.187 0.000 2.493 218 I HA 0.144 4.314 4.170 0.000 0.000 0.298 218 I C 1.122 177.190 176.117 -0.082 0.000 0.998 218 I CA -0.688 60.520 61.300 -0.154 0.000 1.137 218 I CB 2.154 40.010 38.000 -0.240 0.000 1.310 218 I HN 0.290 nan 8.210 nan 0.000 0.445 219 Q N 2.487 122.262 119.800 -0.042 0.000 2.226 219 Q HA 0.109 4.449 4.340 0.000 0.000 0.199 219 Q C 0.667 176.650 176.000 -0.030 0.000 0.945 219 Q CA 0.900 56.685 55.803 -0.029 0.000 0.861 219 Q CB 0.229 28.965 28.738 -0.003 0.000 0.953 219 Q HN 0.835 nan 8.270 nan 0.000 0.490 220 T N -4.101 110.438 114.554 -0.025 0.000 2.887 220 T HA 0.723 5.073 4.350 0.000 0.000 0.292 220 T C 0.837 175.526 174.700 -0.018 0.000 1.087 220 T CA -0.253 61.840 62.100 -0.012 0.000 1.009 220 T CB 1.628 70.501 68.868 0.008 0.000 1.203 220 T HN -0.010 nan 8.240 nan 0.000 0.518 221 A N 0.481 123.317 122.820 0.026 0.000 1.902 221 A HA 0.003 4.323 4.320 0.000 0.000 0.217 221 A C 2.001 179.567 177.584 -0.030 0.000 1.181 221 A CA 1.736 53.813 52.037 0.066 0.000 0.623 221 A CB -1.129 17.953 19.000 0.138 0.000 0.818 221 A HN 0.897 nan 8.150 nan 0.000 0.443 222 E N -0.039 120.173 120.200 0.019 0.000 2.110 222 E HA -0.186 4.164 4.350 0.000 0.000 0.193 222 E C 1.861 178.450 176.600 -0.018 0.000 0.988 222 E CA 1.331 57.762 56.400 0.051 0.000 0.804 222 E CB -0.313 29.477 29.700 0.150 0.000 0.745 222 E HN 0.812 nan 8.360 nan 0.000 0.458 223 E N 0.280 120.463 120.200 -0.028 0.000 2.049 223 E HA -0.269 4.081 4.350 0.000 0.000 0.198 223 E C 1.969 178.496 176.600 -0.121 0.000 1.007 223 E CA 1.359 57.738 56.400 -0.036 0.000 0.809 223 E CB -0.148 29.542 29.700 -0.017 0.000 0.749 223 E HN 0.268 nan 8.360 nan 0.000 0.450 224 A N 0.777 123.441 122.820 -0.260 0.000 1.898 224 A HA -0.128 4.192 4.320 0.000 0.000 0.216 224 A C 2.228 179.526 177.584 -0.477 0.000 1.181 224 A CA 1.154 52.898 52.037 -0.487 0.000 0.620 224 A CB -0.638 17.803 19.000 -0.932 0.000 0.819 224 A HN 0.312 nan 8.150 nan 0.000 0.442 225 L N -0.572 120.373 121.223 -0.463 0.000 2.093 225 L HA -0.174 4.166 4.340 0.000 0.000 0.208 225 L C 2.009 178.701 176.870 -0.296 0.000 1.085 225 L CA 1.274 55.796 54.840 -0.529 0.000 0.755 225 L CB -0.566 40.798 42.059 -1.158 0.000 0.904 225 L HN 0.288 nan 8.230 nan 0.000 0.435 226 D N -0.077 120.247 120.400 -0.127 0.000 2.144 226 D HA -0.164 4.476 4.640 0.000 0.000 0.200 226 D C 2.072 178.380 176.300 0.014 0.000 0.978 226 D CA 0.958 54.992 54.000 0.056 0.000 0.833 226 D CB -0.035 40.819 40.800 0.090 0.000 0.961 226 D HN 0.115 nan 8.370 nan 0.000 0.470 227 L N 0.728 121.930 121.223 -0.035 0.000 2.017 227 L HA -0.100 4.240 4.340 0.000 0.000 0.208 227 L C 2.126 178.977 176.870 -0.033 0.000 1.073 227 L CA 1.379 56.205 54.840 -0.024 0.000 0.745 227 L CB -0.383 41.653 42.059 -0.039 0.000 0.894 227 L HN -0.007 nan 8.230 nan 0.000 0.432 228 I N -1.905 118.625 120.570 -0.068 0.000 2.315 228 I HA -0.233 3.937 4.170 0.000 0.000 0.248 228 I C 2.267 178.391 176.117 0.012 0.000 1.117 228 I CA 0.800 62.079 61.300 -0.035 0.000 1.404 228 I CB -0.287 37.683 38.000 -0.050 0.000 1.071 228 I HN 0.050 nan 8.210 nan 0.000 0.419 229 V N 0.759 120.693 119.914 0.032 0.000 2.427 229 V HA -0.253 3.867 4.120 0.000 0.000 0.248 229 V C 2.011 178.137 176.094 0.053 0.000 1.051 229 V CA 1.801 64.147 62.300 0.078 0.000 1.048 229 V CB -0.626 31.294 31.823 0.162 0.000 0.666 229 V HN 0.390 nan 8.190 nan 0.000 0.456 230 D N 0.717 121.139 120.400 0.038 0.000 2.097 230 D HA -0.127 4.513 4.640 0.000 0.000 0.195 230 D C 2.249 178.559 176.300 0.017 0.000 0.989 230 D CA 1.692 55.706 54.000 0.024 0.000 0.827 230 D CB -0.368 40.443 40.800 0.017 0.000 0.966 230 D HN 0.438 nan 8.370 nan 0.000 0.456 231 A N 0.722 123.550 122.820 0.014 0.000 1.902 231 A HA -0.133 4.187 4.320 0.000 0.000 0.217 231 A C 2.391 179.994 177.584 0.033 0.000 1.181 231 A CA 0.897 52.943 52.037 0.014 0.000 0.623 231 A CB -0.713 18.289 19.000 0.002 0.000 0.818 231 A HN 0.190 nan 8.150 nan 0.000 0.443 232 I N -0.613 119.983 120.570 0.043 0.000 2.142 232 I HA -0.296 3.874 4.170 0.000 0.000 0.240 232 I C 2.526 178.668 176.117 0.042 0.000 1.078 232 I CA 1.783 63.123 61.300 0.065 0.000 1.343 232 I CB -0.343 37.697 38.000 0.068 0.000 1.046 232 I HN 0.268 nan 8.210 nan 0.000 0.405 233 K N 0.943 121.358 120.400 0.026 0.000 1.991 233 K HA -0.194 4.126 4.320 0.000 0.000 0.212 233 K C 2.264 178.851 176.600 -0.021 0.000 1.049 233 K CA 1.785 58.074 56.287 0.004 0.000 0.932 233 K CB -0.414 32.093 32.500 0.011 0.000 0.717 233 K HN 0.323 nan 8.250 nan 0.000 0.441 234 A N 1.049 123.861 122.820 -0.013 0.000 1.986 234 A HA -0.157 4.163 4.320 0.000 0.000 0.220 234 A C 2.176 179.733 177.584 -0.044 0.000 1.171 234 A CA 1.991 54.015 52.037 -0.023 0.000 0.640 234 A CB -0.624 18.370 19.000 -0.010 0.000 0.811 234 A HN 0.389 nan 8.150 nan 0.000 0.451 235 A N -1.836 120.959 122.820 -0.043 0.000 2.218 235 A HA 0.418 4.738 4.320 0.000 0.000 0.209 235 A C 1.732 179.090 177.584 -0.377 0.000 1.168 235 A CA 1.133 53.118 52.037 -0.087 0.000 0.804 235 A CB -0.907 18.155 19.000 0.103 0.000 0.834 235 A HN 1.931 nan 8.150 nan 0.000 0.482 236 G N -0.779 107.853 108.800 -0.280 0.000 2.198 236 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 236 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 236 G C 0.168 174.812 174.900 -0.427 0.000 1.042 236 G CA 0.466 45.373 45.100 -0.322 0.000 0.791 236 G HN 0.662 nan 8.290 nan 0.000 0.502 237 H N -0.359 118.713 119.070 0.004 0.000 2.567 237 H HA 0.195 4.751 4.556 0.000 0.000 0.267 237 H C 0.512 175.843 175.328 0.006 0.000 1.148 237 H CA -0.292 55.757 56.048 0.001 0.000 1.031 237 H CB 0.537 30.296 29.762 -0.006 0.000 1.691 237 H HN 0.438 nan 8.280 nan 0.000 0.588 238 D N 0.566 121.014 120.400 0.080 0.000 2.487 238 D HA 0.088 4.728 4.640 0.000 0.000 0.243 238 D C 1.549 177.885 176.300 0.060 0.000 1.154 238 D CA 1.929 55.964 54.000 0.059 0.000 0.876 238 D CB 0.622 41.441 40.800 0.032 0.000 1.161 238 D HN 0.639 nan 8.370 nan 0.000 0.478 239 G N 4.596 113.430 108.800 0.058 0.000 2.336 239 G HA2 -0.300 3.660 3.960 0.000 0.000 0.233 239 G HA3 -0.300 3.660 3.960 0.000 0.000 0.233 239 G C 1.252 176.185 174.900 0.055 0.000 1.053 239 G CA 0.440 45.571 45.100 0.052 0.000 0.625 239 G HN 0.555 nan 8.290 nan 0.000 0.511 240 K N 0.042 120.481 120.400 0.064 0.000 2.361 240 K HA 0.366 4.686 4.320 0.000 0.000 0.196 240 K C 0.419 177.030 176.600 0.018 0.000 1.039 240 K CA 0.785 57.101 56.287 0.048 0.000 1.001 240 K CB 1.057 33.587 32.500 0.050 0.000 0.795 240 K HN 0.354 nan 8.250 nan 0.000 0.495 241 V N 3.081 123.008 119.914 0.020 0.000 2.448 241 V HA 0.233 4.353 4.120 0.000 0.000 0.295 241 V C -0.235 175.856 176.094 -0.005 0.000 1.025 241 V CA -0.981 61.310 62.300 -0.016 0.000 0.859 241 V CB 1.712 33.532 31.823 -0.005 0.000 0.988 241 V HN -0.008 nan 8.190 nan 0.000 0.431 242 K N 4.098 124.470 120.400 -0.047 0.000 2.211 242 K HA 0.715 5.035 4.320 0.000 0.000 0.237 242 K C -0.745 175.829 176.600 -0.043 0.000 1.002 242 K CA -0.762 55.511 56.287 -0.024 0.000 0.885 242 K CB 2.519 35.005 32.500 -0.023 0.000 1.136 242 K HN 0.472 nan 8.250 nan 0.000 0.448 243 I N 0.179 120.759 120.570 0.018 0.000 2.460 243 I HA 0.426 4.596 4.170 0.000 0.000 0.298 243 I C 0.393 176.547 176.117 0.063 0.000 0.989 243 I CA -0.715 60.612 61.300 0.044 0.000 1.173 243 I CB 2.126 40.174 38.000 0.080 0.000 1.338 243 I HN 0.587 nan 8.210 nan 0.000 0.456 244 G N 6.106 114.957 108.800 0.085 0.000 2.542 244 G HA2 0.770 4.730 3.960 0.000 0.000 0.311 244 G HA3 0.770 4.730 3.960 0.000 0.000 0.311 244 G C -1.184 173.703 174.900 -0.022 0.000 1.298 244 G CA -0.480 44.686 45.100 0.111 0.000 0.973 244 G HN 0.401 nan 8.290 nan 0.000 0.487 245 L N 1.024 122.167 121.223 -0.133 0.000 2.341 245 L HA 0.600 4.940 4.340 0.000 0.000 0.267 245 L C -1.262 175.439 176.870 -0.282 0.000 1.009 245 L CA -1.051 53.605 54.840 -0.308 0.000 0.819 245 L CB 2.750 44.568 42.059 -0.403 0.000 1.323 245 L HN 0.407 nan 8.230 nan 0.000 0.425 246 D N 0.129 120.338 120.400 -0.319 0.000 2.358 246 D HA 0.259 4.899 4.640 0.000 0.000 0.253 246 D C 0.195 176.349 176.300 -0.243 0.000 1.288 246 D CA -0.425 53.440 54.000 -0.225 0.000 0.950 246 D CB 1.559 42.289 40.800 -0.118 0.000 1.197 246 D HN 0.483 nan 8.370 nan 0.000 0.550 247 C N 2.643 121.783 119.300 -0.266 0.000 2.446 247 C HA 0.268 4.728 4.460 0.000 0.000 0.279 247 C C 1.723 176.671 174.990 -0.070 0.000 1.366 247 C CA 0.616 59.530 59.018 -0.174 0.000 1.763 247 C CB -1.221 26.347 27.740 -0.287 0.000 1.929 247 C HN 0.891 nan 8.230 nan 0.000 0.509 248 A N 1.344 124.083 122.820 -0.134 0.000 2.596 248 A HA -0.244 4.076 4.320 0.000 0.000 0.300 248 A C 1.660 179.083 177.584 -0.268 0.000 1.495 248 A CA 0.977 52.937 52.037 -0.128 0.000 0.769 248 A CB -1.789 17.177 19.000 -0.057 0.000 1.047 248 A HN 1.075 nan 8.150 nan 0.000 0.436 249 S N -0.884 114.555 115.700 -0.434 0.000 2.465 249 S HA -0.144 4.326 4.470 0.000 0.000 0.241 249 S C 1.716 175.885 174.600 -0.718 0.000 1.000 249 S CA 1.561 59.186 58.200 -0.958 0.000 0.964 249 S CB -0.524 62.230 63.200 -0.743 0.000 0.763 249 S HN 1.039 nan 8.310 nan 0.000 0.512 250 S N 1.906 117.386 115.700 -0.368 0.000 2.419 250 S HA -0.092 4.378 4.470 0.000 0.000 0.235 250 S C 1.808 176.242 174.600 -0.277 0.000 1.019 250 S CA 1.250 59.311 58.200 -0.232 0.000 0.982 250 S CB -0.366 62.757 63.200 -0.129 0.000 0.789 250 S HN 0.614 nan 8.310 nan 0.000 0.490 251 E N 0.882 120.843 120.200 -0.399 0.000 2.204 251 E HA -0.085 4.266 4.350 0.000 0.000 0.194 251 E C 0.867 177.084 176.600 -0.640 0.000 0.989 251 E CA 0.758 56.900 56.400 -0.429 0.000 0.824 251 E CB -0.186 29.301 29.700 -0.355 0.000 0.756 251 E HN 0.859 nan 8.360 nan 0.000 0.477 252 F N -1.993 117.618 119.950 -0.564 0.000 2.814 252 F HA 0.366 4.893 4.527 0.000 0.000 0.326 252 F C -0.074 175.560 175.800 -0.277 0.000 1.159 252 F CA -1.327 56.318 58.000 -0.591 0.000 1.234 252 F CB -0.311 38.323 39.000 -0.609 0.000 1.016 252 F HN -0.289 nan 8.300 nan 0.000 0.510 253 F N 3.839 123.505 119.950 -0.474 0.000 2.404 253 F HA 0.658 5.185 4.527 0.000 0.000 0.358 253 F C -0.559 175.002 175.800 -0.399 0.000 1.120 253 F CA -1.104 56.559 58.000 -0.563 0.000 1.144 253 F CB 0.522 39.213 39.000 -0.515 0.000 1.133 253 F HN 0.044 nan 8.300 nan 0.000 0.495 254 K N 4.510 124.443 120.400 -0.778 0.000 2.535 254 K HA 0.379 4.699 4.320 0.000 0.000 0.251 254 K C -1.046 175.321 176.600 -0.389 0.000 0.942 254 K CA -0.914 55.055 56.287 -0.530 0.000 0.798 254 K CB 1.716 34.014 32.500 -0.336 0.000 1.267 254 K HN 0.472 nan 8.250 nan 0.000 0.434 255 D N 1.635 121.839 120.400 -0.327 0.000 2.800 255 D HA -0.163 4.477 4.640 0.000 0.000 0.232 255 D C 0.809 176.946 176.300 -0.272 0.000 1.137 255 D CA 2.010 55.905 54.000 -0.175 0.000 0.718 255 D CB -0.953 39.873 40.800 0.043 0.000 1.084 255 D HN 1.039 nan 8.370 nan 0.000 0.432 256 G N -1.092 107.336 108.800 -0.620 0.000 2.184 256 G HA2 -0.370 3.590 3.960 0.000 0.000 0.264 256 G HA3 -0.370 3.590 3.960 0.000 0.000 0.264 256 G C 0.306 175.069 174.900 -0.230 0.000 0.975 256 G CA 0.827 45.706 45.100 -0.368 0.000 0.642 256 G HN 0.508 nan 8.290 nan 0.000 0.536 257 K N -1.025 119.149 120.400 -0.376 0.000 2.400 257 K HA 0.615 4.935 4.320 0.000 0.000 0.246 257 K C -1.349 175.057 176.600 -0.323 0.000 0.995 257 K CA -0.991 55.249 56.287 -0.078 0.000 0.840 257 K CB 1.654 34.319 32.500 0.276 0.000 1.293 257 K HN 0.049 nan 8.250 nan 0.000 0.445 258 Y N 0.642 121.054 120.300 0.187 0.000 2.342 258 Y HA 0.128 4.678 4.550 0.000 0.000 0.338 258 Y C -0.223 175.652 175.900 -0.042 0.000 0.965 258 Y CA -0.675 57.527 58.100 0.169 0.000 1.159 258 Y CB 1.181 39.815 38.460 0.289 0.000 1.157 258 Y HN 0.477 nan 8.280 nan 0.000 0.486 259 D N 4.053 124.329 120.400 -0.205 0.000 2.456 259 D HA 0.186 4.826 4.640 0.000 0.000 0.219 259 D C 0.453 176.638 176.300 -0.191 0.000 1.126 259 D CA 0.028 53.697 54.000 -0.551 0.000 0.890 259 D CB 0.771 40.904 40.800 -1.111 0.000 1.025 259 D HN 0.645 nan 8.370 nan 0.000 0.511 260 L N 2.250 123.380 121.223 -0.156 0.000 2.549 260 L HA -0.005 4.335 4.340 0.000 0.000 0.229 260 L C 0.843 177.637 176.870 -0.126 0.000 1.158 260 L CA 0.733 55.422 54.840 -0.253 0.000 0.842 260 L CB 0.136 42.099 42.059 -0.160 0.000 0.952 260 L HN 0.314 nan 8.230 nan 0.000 0.452 261 D N -1.025 119.358 120.400 -0.028 0.000 2.957 261 D HA -0.005 4.635 4.640 0.000 0.000 0.352 261 D C 1.196 177.504 176.300 0.014 0.000 1.352 261 D CA -0.521 53.469 54.000 -0.016 0.000 0.831 261 D CB 0.048 40.869 40.800 0.036 0.000 1.147 261 D HN 0.197 nan 8.370 nan 0.000 0.467 262 F N 0.002 119.885 119.950 -0.112 0.000 2.583 262 F HA 0.172 4.699 4.527 0.000 0.000 0.297 262 F C 1.183 176.971 175.800 -0.020 0.000 1.131 262 F CA 0.533 58.490 58.000 -0.072 0.000 1.467 262 F CB -0.182 38.784 39.000 -0.057 0.000 1.097 262 F HN -0.077 nan 8.300 nan 0.000 0.586 263 K N 0.451 120.564 120.400 -0.477 0.000 2.404 263 K HA -0.027 4.293 4.320 0.000 0.000 0.194 263 K C 1.392 177.903 176.600 -0.148 0.000 1.023 263 K CA 0.063 56.114 56.287 -0.394 0.000 1.094 263 K CB -0.280 31.923 32.500 -0.496 0.000 0.841 263 K HN 0.156 nan 8.250 nan 0.000 0.523 264 N N 2.000 120.655 118.700 -0.074 0.000 1.300 264 N HA -0.220 4.520 4.740 0.000 0.000 0.110 264 N C -1.380 174.133 175.510 0.005 0.000 0.359 264 N CA 2.181 55.233 53.050 0.002 0.000 0.807 264 N CB -0.926 37.612 38.487 0.086 0.000 0.661 264 N HN 0.172 nan 8.380 nan 0.000 1.393 265 P HA 0.289 nan 4.420 nan 0.000 0.274 265 P C -0.976 176.368 177.300 0.075 0.000 1.673 265 P CA 0.248 63.377 63.100 0.048 0.000 1.193 265 P CB -0.485 31.234 31.700 0.032 0.000 1.571 266 N N 0.058 118.801 118.700 0.072 0.000 2.660 266 N HA 0.103 4.843 4.740 0.000 0.000 0.316 266 N C -0.524 175.048 175.510 0.103 0.000 1.774 266 N CA -0.121 52.972 53.050 0.071 0.000 0.946 266 N CB 0.475 38.987 38.487 0.042 0.000 1.322 266 N HN -0.060 nan 8.380 nan 0.000 0.492 267 S N 1.129 116.937 115.700 0.180 0.000 2.498 267 S HA -0.070 4.400 4.470 0.000 0.000 0.281 267 S C -0.032 174.716 174.600 0.247 0.000 1.265 267 S CA -0.309 58.063 58.200 0.287 0.000 1.071 267 S CB 0.277 63.760 63.200 0.471 0.000 0.894 267 S HN 0.298 nan 8.310 nan 0.000 0.491 268 D N 3.863 124.363 120.400 0.167 0.000 2.368 268 D HA 0.016 4.656 4.640 0.000 0.000 0.268 268 D C 1.019 177.257 176.300 -0.104 0.000 1.298 268 D CA 0.207 54.225 54.000 0.030 0.000 0.938 268 D CB 0.631 41.447 40.800 0.026 0.000 1.101 268 D HN 0.686 nan 8.370 nan 0.000 0.509 269 K N 1.744 121.881 120.400 -0.438 0.000 2.360 269 K HA -0.087 4.233 4.320 0.000 0.000 0.201 269 K C 1.487 177.687 176.600 -0.667 0.000 1.046 269 K CA 0.837 56.425 56.287 -1.165 0.000 0.945 269 K CB 0.175 32.065 32.500 -1.018 0.000 0.750 269 K HN 0.185 nan 8.250 nan 0.000 0.464 270 S N 0.495 116.018 115.700 -0.295 0.000 2.481 270 S HA -0.012 4.458 4.470 0.000 0.000 0.231 270 S C 0.859 175.440 174.600 -0.032 0.000 0.996 270 S CA 0.908 59.026 58.200 -0.137 0.000 0.942 270 S CB 0.038 63.190 63.200 -0.081 0.000 0.768 270 S HN 0.370 nan 8.310 nan 0.000 0.520 271 K N -0.247 120.172 120.400 0.031 0.000 2.374 271 K HA 0.099 4.419 4.320 0.000 0.000 0.196 271 K C -0.565 176.247 176.600 0.352 0.000 1.023 271 K CA -0.264 56.124 56.287 0.169 0.000 1.103 271 K CB 0.236 32.845 32.500 0.181 0.000 0.848 271 K HN 0.207 nan 8.250 nan 0.000 0.528 272 W N 1.902 123.232 121.300 0.051 0.000 2.170 272 W HA 0.246 4.906 4.660 -0.000 0.000 0.336 272 W C 0.284 176.860 176.519 0.095 0.000 1.283 272 W CA -1.034 56.359 57.345 0.080 0.000 1.224 272 W CB -0.071 29.423 29.460 0.058 0.000 1.132 272 W HN -0.095 nan 8.180 nan 0.000 0.571 273 L N 2.267 123.709 121.223 0.365 0.000 2.334 273 L HA 0.468 4.808 4.340 0.000 0.000 0.273 273 L C 0.995 178.081 176.870 0.359 0.000 1.013 273 L CA -0.906 54.103 54.840 0.281 0.000 0.816 273 L CB 1.457 43.638 42.059 0.205 0.000 1.278 273 L HN 0.433 nan 8.230 nan 0.000 0.431 274 T N -1.434 113.281 114.554 0.268 0.000 2.788 274 T HA 0.238 4.588 4.350 0.000 0.000 0.280 274 T C 1.319 176.198 174.700 0.298 0.000 0.984 274 T CA -0.081 62.182 62.100 0.271 0.000 0.972 274 T CB 1.304 70.262 68.868 0.151 0.000 1.039 274 T HN 0.683 nan 8.240 nan 0.000 0.530 275 G N 1.062 110.019 108.800 0.262 0.000 2.514 275 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 275 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 275 G C -0.861 174.058 174.900 0.032 0.000 1.198 275 G CA 0.827 45.991 45.100 0.106 0.000 0.780 275 G HN 0.659 nan 8.290 nan 0.000 0.565 276 P HA -0.077 nan 4.420 nan 0.000 0.216 276 P C 1.852 179.210 177.300 0.097 0.000 1.150 276 P CA 1.356 64.481 63.100 0.043 0.000 0.837 276 P CB -0.061 31.600 31.700 -0.066 0.000 0.786 277 Q N -1.217 118.631 119.800 0.079 0.000 2.123 277 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 277 Q C 2.062 178.063 176.000 0.002 0.000 0.966 277 Q CA 0.791 56.633 55.803 0.065 0.000 0.845 277 Q CB -0.809 27.976 28.738 0.077 0.000 0.907 277 Q HN 0.161 nan 8.270 nan 0.000 0.439 278 L N 1.014 122.215 121.223 -0.037 0.000 2.017 278 L HA -0.114 4.226 4.340 0.000 0.000 0.208 278 L C 2.209 178.812 176.870 -0.444 0.000 1.073 278 L CA 2.069 56.730 54.840 -0.299 0.000 0.745 278 L CB -0.909 40.942 42.059 -0.346 0.000 0.894 278 L HN 0.155 nan 8.230 nan 0.000 0.432 279 A N -0.960 121.807 122.820 -0.088 0.000 1.978 279 A HA -0.232 4.088 4.320 0.000 0.000 0.220 279 A C 1.973 179.676 177.584 0.199 0.000 1.170 279 A CA 1.954 54.038 52.037 0.079 0.000 0.636 279 A CB -0.772 18.499 19.000 0.451 0.000 0.810 279 A HN 0.546 nan 8.150 nan 0.000 0.448 280 D N -0.684 119.807 120.400 0.152 0.000 2.183 280 D HA -0.085 4.555 4.640 0.000 0.000 0.203 280 D C 1.808 178.174 176.300 0.109 0.000 0.969 280 D CA 1.030 55.139 54.000 0.182 0.000 0.842 280 D CB -0.265 40.611 40.800 0.127 0.000 0.957 280 D HN 0.388 nan 8.370 nan 0.000 0.484 281 L N 0.090 121.293 121.223 -0.033 0.000 2.072 281 L HA -0.144 4.196 4.340 0.000 0.000 0.205 281 L C 1.884 178.761 176.870 0.010 0.000 1.079 281 L CA 1.557 56.363 54.840 -0.056 0.000 0.752 281 L CB -0.784 41.181 42.059 -0.156 0.000 0.906 281 L HN -0.051 nan 8.230 nan 0.000 0.436 282 Y N -0.714 119.552 120.300 -0.057 0.000 2.200 282 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 282 Y C 2.894 178.793 175.900 -0.002 0.000 1.137 282 Y CA 1.357 59.391 58.100 -0.110 0.000 1.163 282 Y CB -1.244 37.016 38.460 -0.335 0.000 0.988 282 Y HN 0.323 nan 8.280 nan 0.000 0.518 283 H N -0.933 118.317 119.070 0.301 0.000 2.353 283 H HA -0.159 4.397 4.556 0.000 0.000 0.298 283 H C 2.491 177.912 175.328 0.156 0.000 1.103 283 H CA 1.642 57.830 56.048 0.233 0.000 1.293 283 H CB -0.400 29.477 29.762 0.191 0.000 1.372 283 H HN 0.253 nan 8.280 nan 0.000 0.501 284 S N 0.207 116.048 115.700 0.235 0.000 2.359 284 S HA -0.126 4.344 4.470 0.000 0.000 0.223 284 S C 2.475 177.173 174.600 0.162 0.000 1.039 284 S CA 1.003 59.300 58.200 0.161 0.000 1.042 284 S CB -0.320 62.959 63.200 0.131 0.000 0.915 284 S HN 0.236 nan 8.310 nan 0.000 0.439 285 L N 0.459 121.809 121.223 0.212 0.000 2.017 285 L HA -0.162 4.178 4.340 0.000 0.000 0.208 285 L C 2.573 179.616 176.870 0.288 0.000 1.073 285 L CA 1.399 56.423 54.840 0.307 0.000 0.745 285 L CB -0.480 41.745 42.059 0.277 0.000 0.894 285 L HN 0.383 nan 8.230 nan 0.000 0.432 286 M N -0.640 119.082 119.600 0.203 0.000 2.149 286 M HA -0.236 4.244 4.480 0.000 0.000 0.261 286 M C 2.197 178.572 176.300 0.126 0.000 1.064 286 M CA 1.808 57.202 55.300 0.156 0.000 1.102 286 M CB -0.242 32.434 32.600 0.128 0.000 1.369 286 M HN 0.095 nan 8.290 nan 0.000 0.408 287 K N -0.539 119.929 120.400 0.113 0.000 2.103 287 K HA -0.042 4.278 4.320 0.000 0.000 0.204 287 K C 2.070 178.656 176.600 -0.022 0.000 1.052 287 K CA 0.959 57.278 56.287 0.054 0.000 0.945 287 K CB -0.023 32.508 32.500 0.053 0.000 0.722 287 K HN 0.275 nan 8.250 nan 0.000 0.443 288 R N -0.538 119.907 120.500 -0.093 0.000 2.161 288 R HA 0.038 4.378 4.340 0.000 0.000 0.213 288 R C 0.025 176.009 176.300 -0.525 0.000 1.055 288 R CA 0.754 56.632 56.100 -0.370 0.000 0.996 288 R CB 0.291 30.192 30.300 -0.665 0.000 0.901 288 R HN 0.096 nan 8.270 nan 0.000 0.456 289 Y N -0.129 120.204 120.300 0.055 0.000 2.524 289 Y HA 0.290 4.840 4.550 0.000 0.000 0.344 289 Y C -1.883 174.048 175.900 0.051 0.000 1.012 289 Y CA -3.187 54.945 58.100 0.054 0.000 1.068 289 Y CB 1.088 39.588 38.460 0.067 0.000 1.249 289 Y HN -0.109 nan 8.280 nan 0.000 0.468 290 P HA 0.100 nan 4.420 nan 0.000 0.238 290 P C -0.472 176.902 177.300 0.124 0.000 1.714 290 P CA 0.543 63.722 63.100 0.131 0.000 0.908 290 P CB -0.621 31.143 31.700 0.106 0.000 1.893 291 I N 1.174 121.824 120.570 0.134 0.000 2.471 291 I HA -0.011 4.159 4.170 0.000 0.000 0.286 291 I C 1.794 177.964 176.117 0.089 0.000 1.079 291 I CA -0.185 61.175 61.300 0.100 0.000 1.398 291 I CB 1.447 39.502 38.000 0.091 0.000 1.403 291 I HN -0.032 nan 8.210 nan 0.000 0.530 292 V N 1.420 121.398 119.914 0.107 0.000 3.556 292 V HA 0.310 4.430 4.120 0.000 0.000 0.287 292 V C 0.437 176.643 176.094 0.187 0.000 1.422 292 V CA 0.057 62.456 62.300 0.166 0.000 1.038 292 V CB 0.557 32.540 31.823 0.266 0.000 0.850 292 V HN 0.636 nan 8.190 nan 0.000 0.437 293 S N -0.020 115.750 115.700 0.116 0.000 2.546 293 S HA 0.793 5.263 4.470 0.000 0.000 0.272 293 S C -1.282 173.286 174.600 -0.052 0.000 1.140 293 S CA -0.541 57.690 58.200 0.051 0.000 0.920 293 S CB 1.796 65.011 63.200 0.026 0.000 1.083 293 S HN 0.330 nan 8.310 nan 0.000 0.476 294 I N 3.331 123.836 120.570 -0.108 0.000 2.478 294 I HA 0.396 4.566 4.170 0.000 0.000 0.287 294 I C -0.333 175.649 176.117 -0.226 0.000 1.042 294 I CA -0.478 60.688 61.300 -0.224 0.000 1.067 294 I CB 1.919 39.719 38.000 -0.333 0.000 1.233 294 I HN 0.648 nan 8.210 nan 0.000 0.431 295 E N 5.955 126.008 120.200 -0.246 0.000 2.204 295 E HA 0.162 4.512 4.350 0.000 0.000 0.276 295 E C -0.751 175.703 176.600 -0.244 0.000 0.974 295 E CA -0.442 55.852 56.400 -0.176 0.000 0.815 295 E CB 1.088 30.714 29.700 -0.124 0.000 1.119 295 E HN 0.491 nan 8.360 nan 0.000 0.393 296 D N 4.184 124.505 120.400 -0.132 0.000 2.755 296 D HA -0.153 4.488 4.640 0.000 0.000 0.227 296 D C -1.765 174.208 176.300 -0.544 0.000 1.211 296 D CA 0.439 54.348 54.000 -0.152 0.000 0.663 296 D CB -0.362 40.414 40.800 -0.039 0.000 0.983 296 D HN 0.455 nan 8.370 nan 0.000 0.407 297 P HA -0.135 nan 4.420 nan 0.000 0.218 297 P C 0.436 176.727 177.300 -1.682 0.000 1.149 297 P CA 1.065 63.356 63.100 -1.348 0.000 0.817 297 P CB 0.255 31.060 31.700 -1.492 0.000 0.785 298 F N -0.498 118.891 119.950 -0.935 0.000 2.618 298 F HA 0.624 5.151 4.527 0.000 0.000 0.332 298 F C 0.832 176.538 175.800 -0.157 0.000 1.061 298 F CA -1.602 56.020 58.000 -0.629 0.000 0.974 298 F CB 0.255 38.848 39.000 -0.678 0.000 1.310 298 F HN -0.187 nan 8.300 nan 0.000 0.491 299 A N 0.447 123.283 122.820 0.026 0.000 2.406 299 A HA 0.188 4.508 4.320 0.000 0.000 0.243 299 A C 1.350 178.904 177.584 -0.050 0.000 1.082 299 A CA -0.054 51.878 52.037 -0.175 0.000 0.786 299 A CB -0.079 18.433 19.000 -0.813 0.000 1.029 299 A HN 0.935 nan 8.150 nan 0.000 0.495 300 E N 0.081 120.207 120.200 -0.124 0.000 2.396 300 E HA -0.198 4.152 4.350 0.000 0.000 0.200 300 E C -0.421 175.948 176.600 -0.384 0.000 1.023 300 E CA 1.643 57.910 56.400 -0.221 0.000 0.857 300 E CB -0.022 29.607 29.700 -0.117 0.000 0.775 300 E HN 0.656 nan 8.360 nan 0.000 0.525 301 D N 0.478 120.686 120.400 -0.320 0.000 2.556 301 D HA 0.015 4.655 4.640 0.000 0.000 0.237 301 D C -0.460 175.685 176.300 -0.259 0.000 1.296 301 D CA -0.096 53.730 54.000 -0.291 0.000 0.807 301 D CB 0.346 41.159 40.800 0.022 0.000 1.084 301 D HN 0.017 nan 8.370 nan 0.000 0.510 302 D N 0.028 120.257 120.400 -0.284 0.000 2.896 302 D HA 0.033 4.673 4.640 0.000 0.000 0.240 302 D C 1.100 177.442 176.300 0.070 0.000 1.193 302 D CA -0.439 53.523 54.000 -0.063 0.000 0.983 302 D CB -0.375 40.333 40.800 -0.154 0.000 1.074 302 D HN 0.098 nan 8.370 nan 0.000 0.496 303 W N 1.000 122.358 121.300 0.096 0.000 2.290 303 W HA -0.234 4.426 4.660 0.000 0.000 0.323 303 W C 2.136 178.736 176.519 0.136 0.000 1.260 303 W CA 0.979 58.363 57.345 0.065 0.000 1.266 303 W CB -0.032 29.426 29.460 -0.003 0.000 1.149 303 W HN 0.282 nan 8.180 nan 0.000 0.482 304 E N -0.280 120.107 120.200 0.311 0.000 2.150 304 E HA -0.148 4.202 4.350 0.000 0.000 0.193 304 E C 2.256 178.936 176.600 0.133 0.000 0.985 304 E CA 1.311 57.838 56.400 0.212 0.000 0.814 304 E CB -0.810 28.972 29.700 0.137 0.000 0.752 304 E HN 0.351 nan 8.360 nan 0.000 0.466 305 A N 0.908 123.743 122.820 0.024 0.000 1.930 305 A HA -0.132 4.188 4.320 0.000 0.000 0.217 305 A C 1.795 179.114 177.584 -0.443 0.000 1.175 305 A CA 0.878 52.682 52.037 -0.387 0.000 0.627 305 A CB -0.799 17.771 19.000 -0.716 0.000 0.815 305 A HN 0.231 nan 8.150 nan 0.000 0.443 306 W N 0.390 121.594 121.300 -0.159 0.000 2.352 306 W HA -0.099 4.561 4.660 0.000 0.000 0.322 306 W C 2.895 179.551 176.519 0.228 0.000 1.208 306 W CA 1.647 59.077 57.345 0.141 0.000 1.286 306 W CB -1.053 28.484 29.460 0.128 0.000 1.167 306 W HN 0.227 nan 8.180 nan 0.000 0.469 307 S N -1.076 114.891 115.700 0.444 0.000 2.372 307 S HA -0.352 4.118 4.470 0.000 0.000 0.227 307 S C 1.765 176.564 174.600 0.332 0.000 1.044 307 S CA 1.885 60.300 58.200 0.359 0.000 1.050 307 S CB -1.036 62.334 63.200 0.283 0.000 0.901 307 S HN 0.390 nan 8.310 nan 0.000 0.447 308 H N -0.344 118.839 119.070 0.189 0.000 2.319 308 H HA -0.136 4.420 4.556 0.000 0.000 0.299 308 H C 2.180 177.632 175.328 0.205 0.000 1.092 308 H CA 1.876 58.012 56.048 0.147 0.000 1.302 308 H CB -0.420 29.383 29.762 0.069 0.000 1.373 308 H HN 0.441 nan 8.280 nan 0.000 0.497 309 F N 0.861 120.826 119.950 0.024 0.000 2.102 309 F HA -0.175 4.352 4.527 0.000 0.000 0.298 309 F C 2.474 178.334 175.800 0.101 0.000 1.105 309 F CA 1.369 59.411 58.000 0.070 0.000 1.239 309 F CB -1.166 37.983 39.000 0.249 0.000 0.991 309 F HN 0.132 nan 8.300 nan 0.000 0.474 310 F N 1.386 121.314 119.950 -0.036 0.000 2.115 310 F HA -0.267 4.260 4.527 0.000 0.000 0.300 310 F C 2.358 178.069 175.800 -0.147 0.000 1.092 310 F CA 2.143 60.087 58.000 -0.094 0.000 1.245 310 F CB -0.585 38.466 39.000 0.086 0.000 0.995 310 F HN -0.085 nan 8.300 nan 0.000 0.481 311 K N -1.069 119.284 120.400 -0.078 0.000 2.152 311 K HA -0.163 4.157 4.320 0.000 0.000 0.206 311 K C 1.506 177.951 176.600 -0.259 0.000 1.048 311 K CA 1.800 58.007 56.287 -0.135 0.000 0.933 311 K CB -0.303 32.163 32.500 -0.056 0.000 0.721 311 K HN 0.468 nan 8.250 nan 0.000 0.447 312 T N -3.984 110.389 114.554 -0.302 0.000 3.200 312 T HA 0.402 4.752 4.350 0.000 0.000 0.284 312 T C 1.197 175.742 174.700 -0.258 0.000 1.009 312 T CA 0.065 62.019 62.100 -0.244 0.000 0.907 312 T CB 0.891 69.650 68.868 -0.182 0.000 1.120 312 T HN 0.061 nan 8.240 nan 0.000 0.534 313 A N 1.910 124.405 122.820 -0.542 0.000 1.832 313 A HA 0.536 4.856 4.320 0.000 0.000 0.214 313 A C 2.292 179.671 177.584 -0.342 0.000 1.204 313 A CA 1.272 52.928 52.037 -0.636 0.000 0.606 313 A CB -1.341 17.064 19.000 -0.992 0.000 0.849 313 A HN 1.572 nan 8.150 nan 0.000 0.445 314 G N -1.286 107.281 108.800 -0.387 0.000 2.159 314 G HA2 -0.221 3.739 3.960 0.000 0.000 0.256 314 G HA3 -0.221 3.739 3.960 0.000 0.000 0.256 314 G C 0.264 175.040 174.900 -0.207 0.000 0.977 314 G CA 0.739 45.686 45.100 -0.254 0.000 0.652 314 G HN 1.545 nan 8.290 nan 0.000 0.531 315 I N -3.990 116.448 120.570 -0.221 0.000 3.343 315 I HA 0.750 4.920 4.170 0.000 0.000 0.315 315 I C 0.016 176.025 176.117 -0.181 0.000 1.153 315 I CA -1.558 59.654 61.300 -0.146 0.000 0.952 315 I CB 1.459 39.423 38.000 -0.061 0.000 1.287 315 I HN 0.036 nan 8.210 nan 0.000 0.472 316 Q N 1.473 121.201 119.800 -0.121 0.000 2.313 316 Q HA 0.478 4.818 4.340 0.000 0.000 0.266 316 Q C -1.485 174.499 176.000 -0.027 0.000 0.989 316 Q CA -0.131 55.612 55.803 -0.100 0.000 0.890 316 Q CB 0.904 29.681 28.738 0.065 0.000 1.200 316 Q HN 0.584 nan 8.270 nan 0.000 0.396 317 I N 4.322 124.899 120.570 0.011 0.000 2.410 317 I HA 0.241 4.411 4.170 0.000 0.000 0.286 317 I C -0.953 175.173 176.117 0.015 0.000 1.009 317 I CA -0.660 60.672 61.300 0.054 0.000 1.111 317 I CB 1.972 40.096 38.000 0.207 0.000 1.262 317 I HN 0.352 nan 8.210 nan 0.000 0.443 318 V N 5.616 125.538 119.914 0.013 0.000 2.407 318 V HA 0.685 4.805 4.120 0.000 0.000 0.278 318 V C 0.440 176.618 176.094 0.141 0.000 1.037 318 V CA -0.649 61.653 62.300 0.002 0.000 0.900 318 V CB 1.354 33.139 31.823 -0.062 0.000 0.983 318 V HN 0.777 nan 8.190 nan 0.000 0.459 319 A N 2.966 125.838 122.820 0.086 0.000 2.274 319 A HA 0.667 4.987 4.320 0.000 0.000 0.309 319 A C 0.123 177.739 177.584 0.053 0.000 1.226 319 A CA -0.191 51.895 52.037 0.083 0.000 0.853 319 A CB 1.038 19.991 19.000 -0.079 0.000 1.146 319 A HN 0.907 nan 8.150 nan 0.000 0.518 320 D N 0.585 121.018 120.400 0.054 0.000 3.000 320 D HA 0.014 4.654 4.640 0.000 0.000 0.190 320 D C 0.570 176.870 176.300 0.001 0.000 1.503 320 D CA 0.433 54.448 54.000 0.026 0.000 1.496 320 D CB 0.019 40.834 40.800 0.025 0.000 1.163 320 D HN 0.321 nan 8.370 nan 0.000 0.231 321 D N 0.309 120.711 120.400 0.004 0.000 2.263 321 D HA -0.075 4.565 4.640 0.000 0.000 0.208 321 D C 1.972 178.222 176.300 -0.083 0.000 0.971 321 D CA 0.330 54.318 54.000 -0.020 0.000 0.867 321 D CB 0.054 40.842 40.800 -0.019 0.000 0.929 321 D HN 0.178 nan 8.370 nan 0.000 0.492 322 L N 0.484 121.597 121.223 -0.182 0.000 2.109 322 L HA -0.083 4.257 4.340 0.000 0.000 0.207 322 L C 2.094 178.804 176.870 -0.265 0.000 1.086 322 L CA 1.637 56.217 54.840 -0.432 0.000 0.760 322 L CB -0.405 41.078 42.059 -0.961 0.000 0.910 322 L HN 0.072 nan 8.230 nan 0.000 0.437 323 T N -4.383 110.090 114.554 -0.135 0.000 2.990 323 T HA 0.105 4.455 4.350 0.000 0.000 0.250 323 T C 0.958 175.652 174.700 -0.009 0.000 1.041 323 T CA 0.393 62.468 62.100 -0.040 0.000 1.010 323 T CB -0.543 68.337 68.868 0.020 0.000 1.003 323 T HN 0.413 nan 8.240 nan 0.000 0.499 324 V N 0.972 120.886 119.914 -0.001 0.000 4.842 324 V HA -0.285 3.835 4.120 0.000 0.000 0.241 324 V C 0.537 176.645 176.094 0.023 0.000 0.638 324 V CA 0.915 63.229 62.300 0.023 0.000 0.729 324 V CB -3.505 28.349 31.823 0.052 0.000 0.619 324 V HN 0.772 nan 8.190 nan 0.000 0.925 325 T N -2.125 112.438 114.554 0.014 0.000 4.093 325 T HA -0.336 4.014 4.350 0.000 0.000 0.334 325 T C 0.254 174.954 174.700 -0.001 0.000 0.773 325 T CA 1.721 63.825 62.100 0.007 0.000 1.900 325 T CB -2.039 66.835 68.868 0.010 0.000 1.911 325 T HN 1.292 nan 8.240 nan 0.000 0.844 326 N N 1.099 119.798 118.700 -0.001 0.000 2.439 326 N HA 0.321 5.061 4.740 0.000 0.000 0.249 326 N C -1.707 173.780 175.510 -0.038 0.000 1.003 326 N CA -2.483 50.563 53.050 -0.007 0.000 0.942 326 N CB 1.408 39.906 38.487 0.018 0.000 1.115 326 N HN -0.100 nan 8.380 nan 0.000 0.505 327 P HA -0.251 nan 4.420 nan 0.000 0.217 327 P C 0.926 178.171 177.300 -0.092 0.000 1.148 327 P CA 1.283 64.336 63.100 -0.079 0.000 0.828 327 P CB 0.134 31.793 31.700 -0.069 0.000 0.783 328 K N 0.122 120.476 120.400 -0.076 0.000 2.062 328 K HA -0.077 4.243 4.320 0.000 0.000 0.205 328 K C 2.023 178.559 176.600 -0.107 0.000 1.051 328 K CA 1.123 57.356 56.287 -0.090 0.000 0.941 328 K CB -0.421 32.035 32.500 -0.074 0.000 0.719 328 K HN 0.016 nan 8.250 nan 0.000 0.440 329 R N 0.553 121.003 120.500 -0.084 0.000 2.092 329 R HA 0.024 4.364 4.340 0.000 0.000 0.231 329 R C 2.448 178.737 176.300 -0.019 0.000 1.119 329 R CA 1.447 57.522 56.100 -0.042 0.000 0.970 329 R CB -0.389 29.883 30.300 -0.046 0.000 0.864 329 R HN 0.266 nan 8.270 nan 0.000 0.440 330 I N 0.630 121.153 120.570 -0.079 0.000 2.202 330 I HA -0.226 3.944 4.170 0.000 0.000 0.242 330 I C 2.662 178.633 176.117 -0.244 0.000 1.091 330 I CA 1.155 62.359 61.300 -0.160 0.000 1.368 330 I CB -0.440 37.431 38.000 -0.215 0.000 1.058 330 I HN 0.139 nan 8.210 nan 0.000 0.410 331 A N 0.539 123.230 122.820 -0.215 0.000 1.892 331 A HA -0.244 4.076 4.320 0.000 0.000 0.218 331 A C 2.398 179.856 177.584 -0.209 0.000 1.188 331 A CA 2.694 54.600 52.037 -0.218 0.000 0.631 331 A CB -1.237 17.659 19.000 -0.172 0.000 0.822 331 A HN 0.410 nan 8.150 nan 0.000 0.447 332 T N 0.259 114.682 114.554 -0.219 0.000 2.746 332 T HA -0.010 4.340 4.350 0.000 0.000 0.267 332 T C 2.216 176.762 174.700 -0.257 0.000 1.039 332 T CA 1.595 63.493 62.100 -0.336 0.000 1.142 332 T CB -0.492 68.038 68.868 -0.564 0.000 0.866 332 T HN 0.625 nan 8.240 nan 0.000 0.444 333 A N 1.061 123.869 122.820 -0.020 0.000 1.940 333 A HA -0.035 4.285 4.320 0.000 0.000 0.219 333 A C 2.298 180.015 177.584 0.221 0.000 1.176 333 A CA 1.198 53.407 52.037 0.287 0.000 0.631 333 A CB -0.778 18.470 19.000 0.414 0.000 0.814 333 A HN 0.517 nan 8.150 nan 0.000 0.446 334 I N -0.571 119.987 120.570 -0.020 0.000 2.142 334 I HA -0.259 3.911 4.170 0.000 0.000 0.240 334 I C 2.651 178.756 176.117 -0.021 0.000 1.078 334 I CA 1.850 63.095 61.300 -0.091 0.000 1.343 334 I CB -0.352 37.402 38.000 -0.410 0.000 1.046 334 I HN 0.606 nan 8.210 nan 0.000 0.405 335 E N 1.751 121.902 120.200 -0.081 0.000 2.110 335 E HA -0.241 4.109 4.350 0.000 0.000 0.193 335 E C 1.800 178.376 176.600 -0.040 0.000 0.988 335 E CA 1.283 57.639 56.400 -0.073 0.000 0.804 335 E CB 0.068 29.695 29.700 -0.121 0.000 0.745 335 E HN 0.452 nan 8.360 nan 0.000 0.458 336 K N 0.335 120.714 120.400 -0.034 0.000 2.426 336 K HA 0.041 4.361 4.320 0.000 0.000 0.193 336 K C -0.018 176.629 176.600 0.080 0.000 1.028 336 K CA 0.190 56.489 56.287 0.020 0.000 1.047 336 K CB 0.237 32.750 32.500 0.023 0.000 0.821 336 K HN -0.005 nan 8.250 nan 0.000 0.513 337 K N -0.059 120.371 120.400 0.050 0.000 3.257 337 K HA -0.226 4.094 4.320 0.000 0.000 0.270 337 K C 0.498 176.969 176.600 -0.216 0.000 0.984 337 K CA 0.227 56.464 56.287 -0.083 0.000 0.739 337 K CB -1.337 31.183 32.500 0.034 0.000 1.351 337 K HN 0.373 nan 8.250 nan 0.000 0.463 338 A N -0.252 122.545 122.820 -0.038 0.000 2.132 338 A HA 0.536 4.856 4.320 0.000 0.000 0.213 338 A C 0.853 178.447 177.584 0.017 0.000 1.154 338 A CA 1.304 53.414 52.037 0.122 0.000 0.753 338 A CB 0.286 19.429 19.000 0.239 0.000 0.826 338 A HN 0.711 nan 8.150 nan 0.000 0.469 339 A N -0.732 121.811 122.820 -0.461 0.000 2.483 339 A HA 0.558 4.878 4.320 0.000 0.000 0.306 339 A C -1.340 175.608 177.584 -1.060 0.000 1.137 339 A CA 0.277 52.013 52.037 -0.502 0.000 0.626 339 A CB 0.164 19.037 19.000 -0.213 0.000 1.352 339 A HN 0.341 nan 8.150 nan 0.000 0.508 340 D N -1.537 118.307 120.400 -0.926 0.000 2.672 340 D HA 0.536 5.176 4.640 0.000 0.000 0.287 340 D C -0.352 175.504 176.300 -0.740 0.000 1.559 340 D CA 0.816 54.136 54.000 -1.133 0.000 0.796 340 D CB 0.246 40.992 40.800 -0.090 0.000 1.181 340 D HN 1.561 nan 8.370 nan 0.000 0.458 341 A N 0.147 122.487 122.820 -0.801 0.000 2.577 341 A HA 0.600 4.920 4.320 0.000 0.000 0.297 341 A C -2.119 175.383 177.584 -0.137 0.000 1.060 341 A CA -0.910 50.995 52.037 -0.220 0.000 0.697 341 A CB 1.370 20.358 19.000 -0.019 0.000 1.281 341 A HN 0.205 nan 8.150 nan 0.000 0.402 342 L N 2.015 123.313 121.223 0.125 0.000 2.313 342 L HA 0.779 5.119 4.340 0.000 0.000 0.283 342 L C -1.060 175.841 176.870 0.051 0.000 1.013 342 L CA -0.673 54.269 54.840 0.169 0.000 0.816 342 L CB 1.422 43.627 42.059 0.243 0.000 1.236 342 L HN 0.719 nan 8.230 nan 0.000 0.419 343 L N 5.371 126.615 121.223 0.036 0.000 2.278 343 L HA 0.419 4.759 4.340 0.000 0.000 0.287 343 L C -0.810 176.075 176.870 0.025 0.000 1.072 343 L CA 0.016 54.864 54.840 0.013 0.000 0.819 343 L CB 1.047 43.110 42.059 0.007 0.000 1.176 343 L HN 0.713 nan 8.230 nan 0.000 0.435 344 L N 6.193 127.429 121.223 0.022 0.000 2.265 344 L HA 0.439 4.779 4.340 0.000 0.000 0.289 344 L C -0.741 176.155 176.870 0.043 0.000 1.033 344 L CA 0.072 54.927 54.840 0.025 0.000 0.814 344 L CB 0.421 42.490 42.059 0.017 0.000 1.203 344 L HN 0.534 nan 8.230 nan 0.000 0.423 345 K N 4.943 125.366 120.400 0.039 0.000 2.527 345 K HA 0.207 4.527 4.320 0.000 0.000 0.240 345 K C 1.033 177.652 176.600 0.032 0.000 0.989 345 K CA -0.243 56.071 56.287 0.044 0.000 0.985 345 K CB 1.674 34.196 32.500 0.036 0.000 1.221 345 K HN 0.616 nan 8.250 nan 0.000 0.458 346 V N 0.414 120.352 119.914 0.041 0.000 2.317 346 V HA -0.349 3.771 4.120 0.000 0.000 0.251 346 V C 1.669 177.758 176.094 -0.008 0.000 1.065 346 V CA 2.240 64.553 62.300 0.022 0.000 1.049 346 V CB -0.508 31.334 31.823 0.031 0.000 0.651 346 V HN 0.851 nan 8.190 nan 0.000 0.450 347 N N 0.151 118.843 118.700 -0.013 0.000 2.521 347 N HA -0.124 4.616 4.740 0.000 0.000 0.188 347 N C 1.665 177.166 175.510 -0.016 0.000 1.146 347 N CA 1.431 54.465 53.050 -0.027 0.000 0.893 347 N CB -0.394 38.072 38.487 -0.035 0.000 0.975 347 N HN 0.755 nan 8.380 nan 0.000 0.451 348 Q N -0.259 119.539 119.800 -0.003 0.000 2.331 348 Q HA 0.209 4.549 4.340 0.000 0.000 0.203 348 Q C 1.565 177.565 176.000 0.000 0.000 0.944 348 Q CA 0.516 56.320 55.803 0.001 0.000 0.892 348 Q CB 0.366 29.111 28.738 0.011 0.000 0.983 348 Q HN 0.433 nan 8.270 nan 0.000 0.482 349 I N -1.847 118.721 120.570 -0.003 0.000 3.939 349 I HA 0.127 4.297 4.170 0.000 0.000 0.313 349 I C 0.954 177.064 176.117 -0.011 0.000 1.274 349 I CA 0.768 62.066 61.300 -0.004 0.000 1.301 349 I CB 0.677 38.676 38.000 -0.001 0.000 1.105 349 I HN 0.316 nan 8.210 nan 0.000 0.427 350 G N 1.239 110.028 108.800 -0.019 0.000 2.195 350 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 350 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 350 G C 0.441 175.322 174.900 -0.031 0.000 0.984 350 G CA 0.478 45.560 45.100 -0.030 0.000 0.633 350 G HN 0.585 nan 8.290 nan 0.000 0.525 351 T N -2.922 111.620 114.554 -0.020 0.000 2.900 351 T HA 0.662 5.012 4.350 0.000 0.000 0.303 351 T C 0.894 175.592 174.700 -0.004 0.000 1.142 351 T CA 0.021 62.113 62.100 -0.013 0.000 1.007 351 T CB 1.976 70.850 68.868 0.010 0.000 1.156 351 T HN 0.890 nan 8.240 nan 0.000 0.490 352 L N 2.047 123.270 121.223 0.001 0.000 1.994 352 L HA 0.040 4.380 4.340 0.000 0.000 0.208 352 L C 2.638 179.540 176.870 0.053 0.000 1.071 352 L CA 2.184 57.050 54.840 0.042 0.000 0.745 352 L CB -1.308 40.794 42.059 0.071 0.000 0.892 352 L HN 0.877 nan 8.230 nan 0.000 0.431 353 S N -0.265 115.462 115.700 0.045 0.000 2.380 353 S HA -0.266 4.204 4.470 0.000 0.000 0.229 353 S C 1.744 176.359 174.600 0.025 0.000 1.043 353 S CA 1.897 60.119 58.200 0.037 0.000 1.038 353 S CB -0.479 62.743 63.200 0.037 0.000 0.872 353 S HN 0.595 nan 8.310 nan 0.000 0.456 354 E N 0.759 120.970 120.200 0.018 0.000 2.152 354 E HA -0.005 4.345 4.350 0.000 0.000 0.192 354 E C 2.235 178.838 176.600 0.005 0.000 0.983 354 E CA 0.903 57.306 56.400 0.006 0.000 0.818 354 E CB -0.128 29.572 29.700 0.000 0.000 0.758 354 E HN 0.301 nan 8.360 nan 0.000 0.467 355 S N 0.780 116.491 115.700 0.017 0.000 2.383 355 S HA -0.100 4.370 4.470 0.000 0.000 0.227 355 S C 1.992 176.609 174.600 0.027 0.000 1.026 355 S CA 0.803 59.018 58.200 0.025 0.000 0.981 355 S CB -0.080 63.152 63.200 0.053 0.000 0.818 355 S HN 0.180 nan 8.310 nan 0.000 0.472 356 I N 1.152 121.746 120.570 0.040 0.000 2.286 356 I HA -0.118 4.052 4.170 0.000 0.000 0.245 356 I C 2.524 178.654 176.117 0.022 0.000 1.104 356 I CA 0.995 62.323 61.300 0.047 0.000 1.397 356 I CB -0.217 37.816 38.000 0.055 0.000 1.072 356 I HN 0.157 nan 8.210 nan 0.000 0.417 357 K N 1.328 121.733 120.400 0.008 0.000 2.032 357 K HA -0.208 4.112 4.320 0.000 0.000 0.209 357 K C 2.212 178.789 176.600 -0.039 0.000 1.048 357 K CA 1.711 57.992 56.287 -0.011 0.000 0.927 357 K CB -0.155 32.337 32.500 -0.013 0.000 0.712 357 K HN 0.314 nan 8.250 nan 0.000 0.441 358 A N 0.921 123.712 122.820 -0.048 0.000 1.933 358 A HA -0.122 4.198 4.320 0.000 0.000 0.218 358 A C 2.264 179.768 177.584 -0.135 0.000 1.175 358 A CA 1.964 53.951 52.037 -0.083 0.000 0.628 358 A CB -0.550 18.414 19.000 -0.060 0.000 0.814 358 A HN 0.468 nan 8.150 nan 0.000 0.444 359 A N -0.805 121.931 122.820 -0.141 0.000 1.897 359 A HA -0.151 4.169 4.320 0.000 0.000 0.215 359 A C 2.105 179.492 177.584 -0.327 0.000 1.181 359 A CA 1.465 53.315 52.037 -0.312 0.000 0.620 359 A CB -0.552 18.317 19.000 -0.219 0.000 0.821 359 A HN 0.623 nan 8.150 nan 0.000 0.443 360 Q N -0.197 119.579 119.800 -0.041 0.000 2.096 360 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 360 Q C 1.424 177.435 176.000 0.017 0.000 0.982 360 Q CA 1.639 57.498 55.803 0.094 0.000 0.850 360 Q CB -0.277 28.505 28.738 0.074 0.000 0.901 360 Q HN 0.599 nan 8.270 nan 0.000 0.422 361 D N -0.223 120.129 120.400 -0.079 0.000 2.178 361 D HA -0.072 4.568 4.640 0.000 0.000 0.202 361 D C 1.953 178.128 176.300 -0.208 0.000 0.974 361 D CA 0.897 54.819 54.000 -0.130 0.000 0.841 361 D CB -0.124 40.578 40.800 -0.163 0.000 0.953 361 D HN 0.052 nan 8.370 nan 0.000 0.478 362 S N 0.311 115.851 115.700 -0.266 0.000 2.355 362 S HA -0.094 4.376 4.470 0.000 0.000 0.222 362 S C 1.742 176.300 174.600 -0.071 0.000 1.031 362 S CA 0.564 58.578 58.200 -0.310 0.000 0.993 362 S CB -0.289 62.759 63.200 -0.252 0.000 0.859 362 S HN 0.143 nan 8.310 nan 0.000 0.453 363 F N 2.046 122.006 119.950 0.016 0.000 2.102 363 F HA -0.036 4.491 4.527 0.000 0.000 0.298 363 F C 2.633 178.440 175.800 0.011 0.000 1.105 363 F CA 0.430 58.456 58.000 0.042 0.000 1.239 363 F CB -1.285 37.728 39.000 0.022 0.000 0.991 363 F HN 0.183 nan 8.300 nan 0.000 0.474 364 A N -0.349 122.562 122.820 0.151 0.000 2.019 364 A HA 0.039 4.359 4.320 0.000 0.000 0.219 364 A C 2.201 179.800 177.584 0.026 0.000 1.164 364 A CA 1.579 53.650 52.037 0.056 0.000 0.644 364 A CB -1.081 17.925 19.000 0.009 0.000 0.805 364 A HN 0.281 nan 8.150 nan 0.000 0.449 365 A N -1.999 120.818 122.820 -0.006 0.000 2.308 365 A HA 0.448 4.768 4.320 0.000 0.000 0.217 365 A C 1.632 179.325 177.584 0.183 0.000 1.216 365 A CA 1.022 53.047 52.037 -0.020 0.000 0.864 365 A CB -0.761 18.060 19.000 -0.299 0.000 0.902 365 A HN 1.833 nan 8.150 nan 0.000 0.499 366 G N -2.179 106.768 108.800 0.245 0.000 2.147 366 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 366 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 366 G C -0.225 175.046 174.900 0.619 0.000 1.005 366 G CA 0.220 45.549 45.100 0.382 0.000 0.713 366 G HN 0.350 nan 8.290 nan 0.000 0.515 367 W N 0.198 121.611 121.300 0.188 0.000 2.359 367 W HA 0.675 5.335 4.660 0.000 0.000 0.344 367 W C 0.927 177.477 176.519 0.051 0.000 1.170 367 W CA -0.179 57.227 57.345 0.101 0.000 1.296 367 W CB 0.850 30.320 29.460 0.016 0.000 1.197 367 W HN 0.435 nan 8.180 nan 0.000 0.618 368 G N 0.150 108.957 108.800 0.013 0.000 2.502 368 G HA2 0.582 4.542 3.960 0.000 0.000 0.305 368 G HA3 0.582 4.542 3.960 0.000 0.000 0.305 368 G C -1.658 173.256 174.900 0.024 0.000 1.190 368 G CA -0.618 44.438 45.100 -0.072 0.000 0.933 368 G HN 0.265 nan 8.290 nan 0.000 0.503 369 V N 1.022 120.961 119.914 0.042 0.000 2.623 369 V HA 0.417 4.537 4.120 0.000 0.000 0.304 369 V C -0.268 175.850 176.094 0.040 0.000 1.054 369 V CA -0.521 61.762 62.300 -0.029 0.000 0.882 369 V CB 1.746 33.429 31.823 -0.234 0.000 1.002 369 V HN 0.811 nan 8.190 nan 0.000 0.424 370 M N 5.534 125.134 119.600 0.001 0.000 2.066 370 M HA 0.545 5.025 4.480 0.000 0.000 0.340 370 M C -1.003 175.299 176.300 0.003 0.000 1.053 370 M CA -0.426 54.860 55.300 -0.023 0.000 0.983 370 M CB 1.238 33.754 32.600 -0.140 0.000 1.520 370 M HN 0.493 nan 8.290 nan 0.000 0.428 371 V N 3.759 123.695 119.914 0.037 0.000 2.686 371 V HA 0.345 4.465 4.120 0.000 0.000 0.295 371 V C 0.156 176.279 176.094 0.048 0.000 1.055 371 V CA 0.016 62.349 62.300 0.056 0.000 1.050 371 V CB 1.391 33.261 31.823 0.078 0.000 0.984 371 V HN 0.908 nan 8.190 nan 0.000 0.482 372 S N 2.449 118.193 115.700 0.073 0.000 2.569 372 S HA 0.558 5.028 4.470 0.000 0.000 0.280 372 S C -0.594 174.113 174.600 0.178 0.000 1.111 372 S CA -0.832 57.431 58.200 0.106 0.000 0.887 372 S CB 1.248 64.508 63.200 0.099 0.000 1.095 372 S HN 0.999 nan 8.310 nan 0.000 0.476 373 H N 1.478 120.571 119.070 0.039 0.000 2.505 373 H HA 0.767 5.323 4.556 0.000 0.000 0.358 373 H C -0.235 175.107 175.328 0.022 0.000 1.304 373 H CA -1.112 54.958 56.048 0.036 0.000 1.393 373 H CB 0.528 30.309 29.762 0.032 0.000 1.591 373 H HN 0.279 nan 8.280 nan 0.000 0.595 374 R N 0.035 120.471 120.500 -0.108 0.000 2.832 374 R HA 0.128 4.468 4.340 0.000 0.000 0.271 374 R C 1.040 177.109 176.300 -0.385 0.000 0.996 374 R CA -0.661 55.321 56.100 -0.196 0.000 0.977 374 R CB 1.412 31.663 30.300 -0.082 0.000 1.168 374 R HN 0.861 nan 8.270 nan 0.000 0.482 375 S N 0.354 115.879 115.700 -0.292 0.000 2.370 375 S HA -0.076 4.394 4.470 0.000 0.000 0.226 375 S C 0.828 175.334 174.600 -0.156 0.000 1.033 375 S CA 1.500 59.555 58.200 -0.241 0.000 1.011 375 S CB -0.135 62.974 63.200 -0.150 0.000 0.852 375 S HN 0.702 nan 8.310 nan 0.000 0.457 376 G N 2.288 111.024 108.800 -0.107 0.000 2.873 376 G HA2 0.498 4.458 3.960 0.000 0.000 0.340 376 G HA3 0.498 4.458 3.960 0.000 0.000 0.340 376 G C -0.504 174.368 174.900 -0.046 0.000 1.171 376 G CA -0.476 44.589 45.100 -0.059 0.000 1.113 376 G HN 0.244 nan 8.290 nan 0.000 0.471 377 E N 0.486 120.667 120.200 -0.032 0.000 2.302 377 E HA 0.656 5.006 4.350 0.000 0.000 0.255 377 E C 0.636 177.248 176.600 0.019 0.000 1.099 377 E CA -0.224 56.178 56.400 0.003 0.000 0.929 377 E CB 1.811 31.529 29.700 0.031 0.000 1.203 377 E HN 0.546 nan 8.360 nan 0.000 0.459 378 T N -3.072 111.503 114.554 0.034 0.000 2.804 378 T HA 0.220 4.570 4.350 0.000 0.000 0.290 378 T C 0.720 175.451 174.700 0.052 0.000 1.099 378 T CA -0.689 61.435 62.100 0.039 0.000 1.011 378 T CB 1.043 69.929 68.868 0.030 0.000 1.291 378 T HN 0.403 nan 8.240 nan 0.000 0.523 379 E N 0.185 120.416 120.200 0.051 0.000 2.478 379 E HA -0.061 4.289 4.350 0.000 0.000 0.198 379 E C 0.085 176.723 176.600 0.063 0.000 1.046 379 E CA 0.120 56.552 56.400 0.054 0.000 0.870 379 E CB -0.203 29.526 29.700 0.049 0.000 0.818 379 E HN 0.677 nan 8.360 nan 0.000 0.527 380 D N 2.285 122.728 120.400 0.071 0.000 2.389 380 D HA -0.020 4.620 4.640 0.000 0.000 0.247 380 D C 0.550 176.921 176.300 0.118 0.000 1.128 380 D CA 0.489 54.546 54.000 0.096 0.000 0.884 380 D CB 1.345 42.203 40.800 0.096 0.000 1.194 380 D HN 0.106 nan 8.370 nan 0.000 0.441 381 T N 1.158 115.789 114.554 0.128 0.000 3.145 381 T HA 0.013 4.363 4.350 0.000 0.000 0.255 381 T C 1.766 176.541 174.700 0.125 0.000 1.039 381 T CA -0.510 61.656 62.100 0.110 0.000 0.928 381 T CB -0.448 68.459 68.868 0.065 0.000 1.029 381 T HN 0.357 nan 8.240 nan 0.000 0.554 382 F N 3.405 123.386 119.950 0.053 0.000 2.063 382 F HA -0.229 4.298 4.527 0.000 0.000 0.297 382 F C 1.873 177.708 175.800 0.058 0.000 1.099 382 F CA 2.254 60.289 58.000 0.058 0.000 1.220 382 F CB -0.349 38.682 39.000 0.052 0.000 0.972 382 F HN 0.375 nan 8.300 nan 0.000 0.487 383 I N -1.347 119.362 120.570 0.230 0.000 2.700 383 I HA -0.099 4.071 4.170 0.000 0.000 0.261 383 I C 2.136 178.258 176.117 0.007 0.000 1.219 383 I CA 1.298 62.679 61.300 0.135 0.000 1.463 383 I CB -1.047 37.060 38.000 0.178 0.000 1.092 383 I HN 0.148 nan 8.210 nan 0.000 0.452 384 A N 1.905 124.708 122.820 -0.029 0.000 1.854 384 A HA -0.164 4.156 4.320 0.000 0.000 0.214 384 A C 1.794 179.311 177.584 -0.112 0.000 1.192 384 A CA 2.023 54.018 52.037 -0.070 0.000 0.611 384 A CB -0.857 18.106 19.000 -0.061 0.000 0.832 384 A HN 0.492 nan 8.150 nan 0.000 0.442 385 D N -0.550 119.760 120.400 -0.148 0.000 2.178 385 D HA -0.090 4.550 4.640 0.000 0.000 0.202 385 D C 1.748 177.958 176.300 -0.150 0.000 0.974 385 D CA 0.949 54.878 54.000 -0.117 0.000 0.841 385 D CB -0.132 40.587 40.800 -0.135 0.000 0.953 385 D HN 0.323 nan 8.370 nan 0.000 0.478 386 L N 0.323 121.381 121.223 -0.275 0.000 2.027 386 L HA -0.080 4.260 4.340 0.000 0.000 0.206 386 L C 2.134 179.004 176.870 -0.000 0.000 1.074 386 L CA 1.244 55.998 54.840 -0.143 0.000 0.745 386 L CB -0.595 41.430 42.059 -0.056 0.000 0.898 386 L HN 0.000 nan 8.230 nan 0.000 0.433 387 V N -1.192 118.724 119.914 0.005 0.000 2.332 387 V HA -0.258 3.862 4.120 0.000 0.000 0.248 387 V C 2.371 178.493 176.094 0.046 0.000 1.055 387 V CA 2.016 64.341 62.300 0.043 0.000 1.038 387 V CB -0.024 31.820 31.823 0.035 0.000 0.651 387 V HN 0.351 nan 8.190 nan 0.000 0.450 388 V N 0.453 120.372 119.914 0.007 0.000 2.283 388 V HA -0.044 4.076 4.120 0.000 0.000 0.243 388 V C 2.734 178.912 176.094 0.140 0.000 1.039 388 V CA 1.928 64.243 62.300 0.026 0.000 1.016 388 V CB -1.499 30.250 31.823 -0.123 0.000 0.650 388 V HN 0.597 nan 8.190 nan 0.000 0.449 389 G N -0.171 108.722 108.800 0.154 0.000 2.469 389 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 389 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 389 G C 1.586 176.558 174.900 0.120 0.000 1.136 389 G CA 0.980 46.184 45.100 0.174 0.000 0.759 389 G HN 0.458 nan 8.290 nan 0.000 0.562 390 L N -1.163 120.130 121.223 0.118 0.000 2.313 390 L HA 0.169 4.509 4.340 0.000 0.000 0.214 390 L C 1.772 178.718 176.870 0.126 0.000 1.119 390 L CA 0.464 55.400 54.840 0.161 0.000 0.809 390 L CB -0.010 42.177 42.059 0.213 0.000 0.933 390 L HN 0.300 nan 8.230 nan 0.000 0.449 391 R N 0.177 120.729 120.500 0.087 0.000 3.423 391 R HA -0.212 4.128 4.340 0.000 0.000 0.271 391 R C 1.281 177.609 176.300 0.046 0.000 1.093 391 R CA 0.646 56.762 56.100 0.027 0.000 0.730 391 R CB -1.577 28.678 30.300 -0.075 0.000 1.190 391 R HN 0.486 nan 8.270 nan 0.000 0.437 392 T N -3.719 110.936 114.554 0.170 0.000 2.942 392 T HA 0.137 4.487 4.350 0.000 0.000 0.265 392 T C 1.543 176.357 174.700 0.191 0.000 1.062 392 T CA 1.293 63.557 62.100 0.274 0.000 1.139 392 T CB 0.281 69.332 68.868 0.305 0.000 0.883 392 T HN 1.042 nan 8.240 nan 0.000 0.468 393 G N 1.523 110.409 108.800 0.142 0.000 2.148 393 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 393 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 393 G C -0.177 174.847 174.900 0.207 0.000 0.981 393 G CA 0.289 45.469 45.100 0.133 0.000 0.670 393 G HN 1.099 nan 8.290 nan 0.000 0.528 394 Q N -1.202 118.729 119.800 0.218 0.000 2.378 394 Q HA 0.750 5.090 4.340 0.000 0.000 0.262 394 Q C -1.144 174.962 176.000 0.176 0.000 0.978 394 Q CA -1.086 54.877 55.803 0.266 0.000 0.918 394 Q CB 2.061 30.980 28.738 0.302 0.000 1.415 394 Q HN 0.609 nan 8.270 nan 0.000 0.409 395 I N 1.628 122.320 120.570 0.203 0.000 2.769 395 I HA 0.528 4.698 4.170 0.000 0.000 0.298 395 I C -1.703 174.479 176.117 0.109 0.000 1.128 395 I CA -0.851 60.519 61.300 0.117 0.000 1.031 395 I CB 2.293 40.355 38.000 0.104 0.000 1.235 395 I HN 0.771 nan 8.210 nan 0.000 0.423 396 K N 4.969 125.363 120.400 -0.010 0.000 2.521 396 K HA 0.325 4.645 4.320 0.000 0.000 0.248 396 K C -0.836 175.547 176.600 -0.361 0.000 0.978 396 K CA -0.241 55.975 56.287 -0.118 0.000 0.947 396 K CB 1.300 33.729 32.500 -0.118 0.000 1.165 396 K HN 0.674 nan 8.250 nan 0.000 0.445 397 T N 2.306 116.637 114.554 -0.371 0.000 3.393 397 T HA 0.339 4.689 4.350 0.000 0.000 0.298 397 T C 0.165 174.652 174.700 -0.355 0.000 1.004 397 T CA 0.476 62.315 62.100 -0.435 0.000 0.956 397 T CB -0.118 68.706 68.868 -0.074 0.000 1.182 397 T HN 0.997 nan 8.240 nan 0.000 0.497 398 G N 1.206 109.757 108.800 -0.415 0.000 2.660 398 G HA2 0.276 4.236 3.960 0.000 0.000 0.247 398 G HA3 0.276 4.236 3.960 0.000 0.000 0.247 398 G C 0.063 174.910 174.900 -0.088 0.000 1.328 398 G CA -0.451 44.607 45.100 -0.071 0.000 0.884 398 G HN 0.876 nan 8.290 nan 0.000 0.531 399 A N 0.172 122.936 122.820 -0.093 0.000 2.310 399 A HA 0.755 5.075 4.320 0.000 0.000 0.260 399 A C -1.278 176.119 177.584 -0.311 0.000 1.112 399 A CA -0.103 51.778 52.037 -0.260 0.000 0.804 399 A CB 0.240 19.017 19.000 -0.371 0.000 1.081 399 A HN 0.851 nan 8.150 nan 0.000 0.499 400 P HA 0.421 nan 4.420 nan 0.000 0.214 400 P C -0.815 176.255 177.300 -0.383 0.000 1.807 400 P CA 0.554 63.432 63.100 -0.370 0.000 0.921 400 P CB -0.175 31.309 31.700 -0.360 0.000 1.835 401 A N 0.830 123.474 122.820 -0.294 0.000 2.566 401 A HA 0.730 5.050 4.320 0.000 0.000 0.297 401 A C -0.799 176.752 177.584 -0.054 0.000 1.059 401 A CA -0.697 51.256 52.037 -0.141 0.000 0.691 401 A CB 1.236 20.153 19.000 -0.139 0.000 1.282 401 A HN 0.159 nan 8.150 nan 0.000 0.401 402 R N 1.101 121.600 120.500 -0.001 0.000 1.124 402 R HA -0.108 4.232 4.340 0.000 0.000 0.425 402 R C 0.522 176.833 176.300 0.017 0.000 1.336 402 R CA 0.503 56.613 56.100 0.016 0.000 0.984 402 R CB -1.463 28.848 30.300 0.019 0.000 3.079 402 R HN 0.886 nan 8.270 nan 0.000 0.509 403 S N 1.662 117.378 115.700 0.026 0.000 2.500 403 S HA -0.163 4.307 4.470 0.000 0.000 0.239 403 S C 1.650 176.273 174.600 0.038 0.000 0.989 403 S CA 1.385 59.603 58.200 0.031 0.000 0.951 403 S CB -0.083 63.136 63.200 0.032 0.000 0.759 403 S HN 0.720 nan 8.310 nan 0.000 0.523 404 E N 1.562 121.786 120.200 0.040 0.000 2.347 404 E HA -0.094 4.256 4.350 0.000 0.000 0.196 404 E C 1.476 178.115 176.600 0.066 0.000 1.008 404 E CA 0.527 56.958 56.400 0.052 0.000 0.852 404 E CB -0.088 29.641 29.700 0.048 0.000 0.783 404 E HN 0.374 nan 8.360 nan 0.000 0.505 405 R N 0.713 121.246 120.500 0.056 0.000 2.062 405 R HA 0.229 4.569 4.340 0.000 0.000 0.218 405 R C 2.766 179.087 176.300 0.036 0.000 1.161 405 R CA 0.487 56.619 56.100 0.054 0.000 0.994 405 R CB -0.998 29.320 30.300 0.030 0.000 0.888 405 R HN 0.199 nan 8.270 nan 0.000 0.442 406 L N 1.331 122.567 121.223 0.022 0.000 2.191 406 L HA -0.051 4.289 4.340 0.000 0.000 0.212 406 L C 2.623 179.519 176.870 0.042 0.000 1.103 406 L CA 1.215 56.071 54.840 0.026 0.000 0.769 406 L CB -0.746 41.323 42.059 0.016 0.000 0.908 406 L HN 0.143 nan 8.230 nan 0.000 0.438 407 A N 0.257 123.104 122.820 0.044 0.000 1.948 407 A HA -0.251 4.069 4.320 0.000 0.000 0.220 407 A C 2.284 179.897 177.584 0.048 0.000 1.177 407 A CA 1.942 54.007 52.037 0.047 0.000 0.636 407 A CB -0.303 18.728 19.000 0.051 0.000 0.815 407 A HN 0.248 nan 8.150 nan 0.000 0.449 408 K N -0.102 120.329 120.400 0.053 0.000 2.076 408 K HA 0.152 4.472 4.320 0.000 0.000 0.204 408 K C 1.735 178.361 176.600 0.043 0.000 1.051 408 K CA 0.991 57.304 56.287 0.045 0.000 0.949 408 K CB -0.574 31.958 32.500 0.054 0.000 0.726 408 K HN 0.489 nan 8.250 nan 0.000 0.443 409 L N 1.106 122.381 121.223 0.086 0.000 2.083 409 L HA -0.189 4.151 4.340 0.000 0.000 0.209 409 L C 1.598 178.565 176.870 0.161 0.000 1.083 409 L CA 1.023 55.972 54.840 0.181 0.000 0.752 409 L CB -0.530 41.624 42.059 0.159 0.000 0.899 409 L HN 0.219 nan 8.230 nan 0.000 0.433 410 N N -0.225 118.529 118.700 0.090 0.000 2.216 410 N HA -0.190 4.550 4.740 0.000 0.000 0.183 410 N C 1.912 177.440 175.510 0.029 0.000 1.017 410 N CA 0.921 54.010 53.050 0.066 0.000 0.861 410 N CB -0.170 38.346 38.487 0.048 0.000 0.986 410 N HN 0.296 nan 8.380 nan 0.000 0.428 411 Q N 0.897 120.700 119.800 0.006 0.000 2.123 411 Q HA 0.110 4.450 4.340 0.000 0.000 0.199 411 Q C 1.943 177.878 176.000 -0.109 0.000 0.966 411 Q CA 0.937 56.723 55.803 -0.029 0.000 0.845 411 Q CB -0.235 28.495 28.738 -0.014 0.000 0.907 411 Q HN 0.335 nan 8.270 nan 0.000 0.439 412 L N -0.433 120.671 121.223 -0.198 0.000 2.093 412 L HA -0.137 4.203 4.340 0.000 0.000 0.208 412 L C 2.223 178.861 176.870 -0.386 0.000 1.085 412 L CA 0.734 55.278 54.840 -0.493 0.000 0.755 412 L CB -0.373 41.088 42.059 -0.996 0.000 0.904 412 L HN 0.284 nan 8.230 nan 0.000 0.435 413 L N -0.607 120.561 121.223 -0.092 0.000 2.046 413 L HA -0.212 4.128 4.340 0.000 0.000 0.208 413 L C 2.889 179.751 176.870 -0.014 0.000 1.077 413 L CA 1.368 56.245 54.840 0.062 0.000 0.747 413 L CB -0.439 41.692 42.059 0.120 0.000 0.896 413 L HN 0.254 nan 8.230 nan 0.000 0.432 414 R N 0.006 120.486 120.500 -0.034 0.000 2.066 414 R HA -0.131 4.209 4.340 0.000 0.000 0.232 414 R C 2.238 178.498 176.300 -0.067 0.000 1.131 414 R CA 1.333 57.415 56.100 -0.030 0.000 0.955 414 R CB -0.481 29.814 30.300 -0.009 0.000 0.851 414 R HN 0.299 nan 8.270 nan 0.000 0.432 415 I N 0.966 121.451 120.570 -0.142 0.000 2.179 415 I HA -0.279 3.891 4.170 0.000 0.000 0.242 415 I C 2.683 178.646 176.117 -0.256 0.000 1.088 415 I CA 1.440 62.577 61.300 -0.272 0.000 1.357 415 I CB -0.325 37.377 38.000 -0.496 0.000 1.051 415 I HN 0.259 nan 8.210 nan 0.000 0.409 416 E N 1.042 121.123 120.200 -0.198 0.000 2.058 416 E HA -0.309 4.041 4.350 0.000 0.000 0.194 416 E C 2.177 178.741 176.600 -0.060 0.000 0.997 416 E CA 1.604 57.937 56.400 -0.112 0.000 0.801 416 E CB -0.089 29.592 29.700 -0.032 0.000 0.746 416 E HN 0.455 nan 8.360 nan 0.000 0.450 417 E N 0.287 120.463 120.200 -0.039 0.000 2.085 417 E HA -0.267 4.083 4.350 0.000 0.000 0.194 417 E C 2.055 178.645 176.600 -0.016 0.000 0.994 417 E CA 1.417 57.808 56.400 -0.015 0.000 0.801 417 E CB -0.070 29.626 29.700 -0.006 0.000 0.743 417 E HN 0.356 nan 8.360 nan 0.000 0.453 418 E N 0.156 120.340 120.200 -0.027 0.000 2.204 418 E HA -0.152 4.198 4.350 0.000 0.000 0.194 418 E C 2.099 178.692 176.600 -0.012 0.000 0.989 418 E CA 0.478 56.874 56.400 -0.007 0.000 0.824 418 E CB 0.047 29.759 29.700 0.019 0.000 0.756 418 E HN 0.308 nan 8.360 nan 0.000 0.477 419 L N -0.100 121.091 121.223 -0.053 0.000 2.341 419 L HA 0.114 4.454 4.340 0.000 0.000 0.214 419 L C 1.707 178.581 176.870 0.007 0.000 1.115 419 L CA 0.335 55.148 54.840 -0.045 0.000 0.820 419 L CB -0.571 41.415 42.059 -0.122 0.000 0.944 419 L HN 0.391 nan 8.230 nan 0.000 0.452 420 G N 0.996 109.798 108.800 0.005 0.000 2.629 420 G HA2 -0.427 3.533 3.960 0.000 0.000 0.313 420 G HA3 -0.427 3.533 3.960 0.000 0.000 0.313 420 G C 0.412 175.331 174.900 0.032 0.000 1.217 420 G CA 0.691 45.802 45.100 0.019 0.000 0.994 420 G HN 0.307 nan 8.290 nan 0.000 0.549 421 D N 1.648 122.071 120.400 0.039 0.000 2.363 421 D HA 0.062 4.702 4.640 0.000 0.000 0.220 421 D C 1.888 178.226 176.300 0.063 0.000 0.994 421 D CA 0.507 54.535 54.000 0.046 0.000 0.890 421 D CB -0.153 40.671 40.800 0.040 0.000 0.906 421 D HN 0.326 nan 8.370 nan 0.000 0.530 422 N N 0.337 119.084 118.700 0.078 0.000 2.434 422 N HA 0.114 4.854 4.740 0.000 0.000 0.196 422 N C -0.153 175.448 175.510 0.152 0.000 1.183 422 N CA 0.123 53.249 53.050 0.125 0.000 0.849 422 N CB 0.551 39.143 38.487 0.175 0.000 0.992 422 N HN 0.050 nan 8.380 nan 0.000 0.460 423 A N 0.177 123.058 122.820 0.102 0.000 2.435 423 A HA 0.655 4.975 4.320 0.000 0.000 0.304 423 A C -0.362 177.284 177.584 0.104 0.000 1.064 423 A CA -0.686 51.414 52.037 0.105 0.000 0.727 423 A CB 1.729 20.759 19.000 0.050 0.000 1.284 423 A HN -0.022 nan 8.150 nan 0.000 0.415 424 V N -0.289 119.696 119.914 0.119 0.000 2.735 424 V HA 0.849 4.969 4.120 0.000 0.000 0.310 424 V C -0.867 175.347 176.094 0.201 0.000 1.061 424 V CA -0.863 61.519 62.300 0.137 0.000 0.913 424 V CB 1.493 33.371 31.823 0.091 0.000 1.005 424 V HN 1.086 nan 8.190 nan 0.000 0.428 425 F N 4.854 124.849 119.950 0.074 0.000 2.420 425 F HA 0.744 5.271 4.527 0.000 0.000 0.352 425 F C 1.264 177.125 175.800 0.102 0.000 1.108 425 F CA -0.069 57.992 58.000 0.101 0.000 1.162 425 F CB 1.581 40.641 39.000 0.101 0.000 1.118 425 F HN 0.908 nan 8.300 nan 0.000 0.510 426 A N 5.145 127.691 122.820 -0.457 0.000 1.948 426 A HA 0.150 4.470 4.320 0.000 0.000 0.220 426 A C 2.016 179.365 177.584 -0.392 0.000 1.177 426 A CA 1.740 53.577 52.037 -0.333 0.000 0.636 426 A CB -1.607 17.286 19.000 -0.178 0.000 0.815 426 A HN 1.816 nan 8.150 nan 0.000 0.449 427 G N -0.996 107.287 108.800 -0.861 0.000 2.591 427 G HA2 -0.353 3.607 3.960 0.000 0.000 0.298 427 G HA3 -0.353 3.607 3.960 0.000 0.000 0.298 427 G C 0.580 175.470 174.900 -0.016 0.000 1.195 427 G CA 0.459 45.364 45.100 -0.325 0.000 0.989 427 G HN 0.402 nan 8.290 nan 0.000 0.551 428 E N 1.766 122.000 120.200 0.058 0.000 2.427 428 E HA 0.002 4.352 4.350 0.000 0.000 0.196 428 E C 1.473 178.053 176.600 -0.033 0.000 1.028 428 E CA 0.547 57.008 56.400 0.102 0.000 0.864 428 E CB -0.149 29.586 29.700 0.059 0.000 0.813 428 E HN 0.486 nan 8.360 nan 0.000 0.514 429 N N 1.001 119.670 118.700 -0.053 0.000 2.320 429 N HA 0.017 4.757 4.740 0.000 0.000 0.237 429 N C 1.204 176.644 175.510 -0.116 0.000 1.129 429 N CA -0.132 52.848 53.050 -0.115 0.000 0.854 429 N CB -0.176 38.285 38.487 -0.043 0.000 1.083 429 N HN 0.189 nan 8.380 nan 0.000 0.504 430 F N 0.975 120.935 119.950 0.017 0.000 2.120 430 F HA -0.233 4.294 4.527 0.000 0.000 0.300 430 F C 2.357 178.217 175.800 0.101 0.000 1.095 430 F CA 1.318 59.350 58.000 0.054 0.000 1.249 430 F CB -0.972 38.104 39.000 0.128 0.000 0.995 430 F HN 0.096 nan 8.300 nan 0.000 0.480 431 H N -0.153 118.557 119.070 -0.601 0.000 2.289 431 H HA -0.196 4.360 4.556 0.000 0.000 0.294 431 H C 0.667 175.884 175.328 -0.184 0.000 1.095 431 H CA 2.524 58.331 56.048 -0.402 0.000 1.256 431 H CB -0.702 28.657 29.762 -0.672 0.000 1.359 431 H HN 0.602 nan 8.280 nan 0.000 0.487 432 H N -0.893 118.106 119.070 -0.119 0.000 2.507 432 H HA 0.230 4.786 4.556 0.000 0.000 0.271 432 H C 1.544 176.830 175.328 -0.070 0.000 1.224 432 H CA -0.021 55.972 56.048 -0.091 0.000 1.000 432 H CB 0.543 30.282 29.762 -0.038 0.000 1.663 432 H HN 0.514 nan 8.280 nan 0.000 0.548 433 G N 0.703 109.543 108.800 0.066 0.000 2.462 433 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 433 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 433 G C 1.600 176.465 174.900 -0.058 0.000 1.121 433 G CA 1.055 46.168 45.100 0.021 0.000 0.758 433 G HN 0.595 nan 8.290 nan 0.000 0.559 434 D N 0.835 121.146 120.400 -0.149 0.000 2.219 434 D HA -0.087 4.553 4.640 0.000 0.000 0.205 434 D C 1.793 177.927 176.300 -0.276 0.000 0.970 434 D CA 0.828 54.600 54.000 -0.380 0.000 0.851 434 D CB -0.286 39.898 40.800 -1.027 0.000 0.943 434 D HN 0.314 nan 8.370 nan 0.000 0.488 435 K N -0.489 119.803 120.400 -0.180 0.000 2.374 435 K HA 0.174 4.494 4.320 0.000 0.000 0.196 435 K C 0.653 177.194 176.600 -0.098 0.000 1.023 435 K CA -0.589 55.606 56.287 -0.152 0.000 1.103 435 K CB 0.518 32.912 32.500 -0.177 0.000 0.848 435 K HN 0.028 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.177 121.223 -0.077 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 436 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502