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 1ejm_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGX XXGXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.094 176.117 -0.039 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 17 V N 3.901 123.807 119.914 -0.013 0.000 2.435 17 V HA 0.727 4.847 4.120 -0.000 0.000 0.290 17 V C 1.091 177.184 176.094 -0.002 0.000 1.030 17 V CA 0.394 62.686 62.300 -0.013 0.000 0.881 17 V CB 1.465 33.286 31.823 -0.003 0.000 0.983 17 V HN 1.134 nan 8.190 nan 0.000 0.445 18 G N 3.425 112.220 108.800 -0.008 0.000 2.160 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.251 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.251 18 G C 0.475 175.387 174.900 0.020 0.000 1.008 18 G CA 0.386 45.484 45.100 -0.004 0.000 0.724 18 G HN 1.302 nan 8.290 nan 0.000 0.514 19 G N -0.672 108.134 108.800 0.009 0.000 2.849 19 G HA2 0.906 4.866 3.960 -0.000 0.000 0.174 19 G HA3 0.906 4.866 3.960 -0.000 0.000 0.174 19 G C -0.360 174.594 174.900 0.091 0.000 1.370 19 G CA -0.305 44.800 45.100 0.008 0.000 1.040 19 G HN 1.451 nan 8.290 nan 0.000 0.582 20 Y N -3.351 116.930 120.300 -0.031 0.000 2.638 20 Y HA 0.621 5.171 4.550 0.000 0.000 0.335 20 Y C -0.366 175.509 175.900 -0.042 0.000 1.155 20 Y CA -1.342 56.739 58.100 -0.031 0.000 1.046 20 Y CB 0.498 38.942 38.460 -0.027 0.000 1.303 20 Y HN 0.430 nan 8.280 nan 0.000 0.460 21 T N 2.707 117.329 114.554 0.114 0.000 2.784 21 T HA 0.173 4.523 4.350 -0.000 0.000 0.291 21 T C 0.055 174.801 174.700 0.077 0.000 0.942 21 T CA -0.111 62.006 62.100 0.028 0.000 1.161 21 T CB -0.710 68.191 68.868 0.055 0.000 0.885 21 T HN 0.750 nan 8.240 nan 0.000 0.534 22 c N 3.837 122.383 118.600 -0.090 0.000 2.702 22 c HA 0.412 4.982 4.570 -0.000 0.000 0.411 22 c C 1.788 175.898 174.090 0.032 0.000 1.286 22 c CA -0.981 55.323 56.329 -0.042 0.000 1.979 22 c CB -0.684 41.724 42.510 -0.169 0.000 2.728 22 c HN 1.028 nan 8.230 nan 0.000 0.652 23 G N 1.250 110.090 108.800 0.067 0.000 2.544 23 G HA2 0.447 4.407 3.960 -0.000 0.000 0.242 23 G HA3 0.447 4.407 3.960 -0.000 0.000 0.242 23 G C 0.193 175.096 174.900 0.005 0.000 1.247 23 G CA 0.007 45.132 45.100 0.040 0.000 0.840 23 G HN 1.338 nan 8.290 nan 0.000 0.578 24 A N 2.319 125.144 122.820 0.008 0.000 2.553 24 A HA 0.249 4.569 4.320 -0.000 0.000 0.258 24 A C 1.176 178.754 177.584 -0.009 0.000 1.069 24 A CA 0.369 52.407 52.037 0.001 0.000 0.767 24 A CB -0.281 18.725 19.000 0.009 0.000 0.997 24 A HN 1.082 nan 8.150 nan 0.000 0.512 25 N N 1.065 119.751 118.700 -0.024 0.000 2.741 25 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 25 N C 0.906 176.387 175.510 -0.048 0.000 1.115 25 N CA 1.662 54.690 53.050 -0.036 0.000 0.724 25 N CB -1.828 36.650 38.487 -0.015 0.000 1.090 25 N HN 1.062 nan 8.380 nan 0.000 0.558 26 T N -3.973 110.547 114.554 -0.057 0.000 3.088 26 T HA 0.213 4.563 4.350 -0.000 0.000 0.259 26 T C 0.856 175.492 174.700 -0.106 0.000 1.122 26 T CA 0.521 62.594 62.100 -0.045 0.000 1.095 26 T CB 0.403 69.264 68.868 -0.010 0.000 0.930 26 T HN 0.041 nan 8.240 nan 0.000 0.508 27 V N 3.289 123.066 119.914 -0.228 0.000 2.384 27 V HA 0.301 4.421 4.120 -0.000 0.000 0.257 27 V C -1.739 174.024 176.094 -0.551 0.000 0.969 27 V CA -1.528 60.453 62.300 -0.530 0.000 0.910 27 V CB 1.204 32.693 31.823 -0.557 0.000 1.150 27 V HN 0.174 nan 8.190 nan 0.000 0.481 28 P HA -0.108 nan 4.420 nan 0.000 0.230 28 P C 0.933 178.171 177.300 -0.104 0.000 1.158 28 P CA 0.997 64.005 63.100 -0.154 0.000 0.769 28 P CB 0.103 31.788 31.700 -0.024 0.000 0.807 29 Y N -1.337 118.964 120.300 0.002 0.000 2.482 29 Y HA 0.385 4.935 4.550 -0.000 0.000 0.270 29 Y C 1.183 177.092 175.900 0.015 0.000 1.152 29 Y CA -1.098 57.010 58.100 0.012 0.000 1.292 29 Y CB -1.286 37.181 38.460 0.011 0.000 1.070 29 Y HN -0.148 nan 8.280 nan 0.000 0.528 30 Q N 2.731 122.379 119.800 -0.253 0.000 2.313 30 Q HA 0.443 4.783 4.340 -0.000 0.000 0.266 30 Q C -0.413 175.620 176.000 0.056 0.000 0.989 30 Q CA -0.318 55.420 55.803 -0.107 0.000 0.890 30 Q CB 1.195 29.738 28.738 -0.326 0.000 1.200 30 Q HN 0.350 nan 8.270 nan 0.000 0.396 31 V N 0.425 120.426 119.914 0.144 0.000 3.141 31 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 31 V C -0.800 175.459 176.094 0.276 0.000 1.157 31 V CA -0.693 61.708 62.300 0.169 0.000 1.041 31 V CB 1.954 33.820 31.823 0.072 0.000 1.071 31 V HN 0.732 nan 8.190 nan 0.000 0.441 32 S N 1.410 117.193 115.700 0.138 0.000 2.500 32 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 32 S C -0.828 173.732 174.600 -0.067 0.000 1.092 32 S CA -0.755 57.514 58.200 0.115 0.000 1.030 32 S CB 0.955 64.085 63.200 -0.116 0.000 1.031 32 S HN 0.816 nan 8.310 nan 0.000 0.483 33 L N 4.927 126.008 121.223 -0.236 0.000 2.289 33 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 33 L C 0.570 177.207 176.870 -0.388 0.000 1.049 33 L CA -0.716 53.888 54.840 -0.393 0.000 0.804 33 L CB 1.087 42.700 42.059 -0.742 0.000 1.195 33 L HN 0.693 nan 8.230 nan 0.000 0.428 38 G N 0.943 109.652 108.800 -0.151 0.000 2.541 38 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.201 38 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.201 38 G C -0.356 174.592 174.900 0.079 0.000 1.026 38 G CA 0.424 45.486 45.100 -0.063 0.000 0.687 38 G HN 1.487 nan 8.290 nan 0.000 0.492 39 Y N -1.284 119.058 120.300 0.070 0.000 2.670 39 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 39 Y C -0.245 175.743 175.900 0.146 0.000 1.185 39 Y CA -1.285 56.864 58.100 0.083 0.000 1.053 39 Y CB 0.232 38.714 38.460 0.038 0.000 1.298 39 Y HN 0.404 nan 8.280 nan 0.000 0.459 40 H N 1.779 120.986 119.070 0.229 0.000 3.004 40 H HA 0.208 4.764 4.556 -0.000 0.000 0.316 40 H C -0.148 175.337 175.328 0.262 0.000 1.014 40 H CA 0.487 56.592 56.048 0.096 0.000 1.454 40 H CB 0.448 30.181 29.762 -0.049 0.000 1.472 40 H HN 0.681 nan 8.280 nan 0.000 0.571 41 F N 1.137 120.727 119.950 -0.600 0.000 2.876 41 F HA 0.424 4.951 4.527 -0.000 0.000 0.344 41 F C -0.551 175.019 175.800 -0.383 0.000 1.029 41 F CA -0.676 57.104 58.000 -0.367 0.000 1.154 41 F CB 0.071 38.929 39.000 -0.237 0.000 1.040 41 F HN 0.471 nan 8.300 nan 0.000 0.576 42 c N 0.713 118.618 118.600 -1.159 0.000 3.288 42 c HA 0.811 5.381 4.570 -0.000 0.000 0.318 42 c C 0.636 174.541 174.090 -0.308 0.000 1.356 42 c CA -0.458 55.499 56.329 -0.619 0.000 1.359 42 c CB 1.192 43.293 42.510 -0.681 0.000 1.688 42 c HN 0.689 nan 8.230 nan 0.000 0.467 43 G N -0.120 108.678 108.800 -0.002 0.000 2.552 43 G HA2 0.825 4.785 3.960 -0.000 0.000 0.318 43 G HA3 0.825 4.785 3.960 -0.000 0.000 0.318 43 G C -0.379 174.546 174.900 0.041 0.000 1.240 43 G CA 0.129 45.325 45.100 0.161 0.000 1.002 43 G HN 1.383 nan 8.290 nan 0.000 0.493 44 G N -1.777 107.076 108.800 0.089 0.000 2.559 44 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 44 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 44 G C -1.391 173.579 174.900 0.117 0.000 1.424 44 G CA -0.312 44.830 45.100 0.071 0.000 0.786 44 G HN 0.844 nan 8.290 nan 0.000 0.485 45 S N -0.545 115.230 115.700 0.126 0.000 2.532 45 S HA 0.510 4.980 4.470 -0.000 0.000 0.299 45 S C -0.793 173.897 174.600 0.150 0.000 1.105 45 S CA -0.492 57.813 58.200 0.174 0.000 1.018 45 S CB 1.694 64.985 63.200 0.151 0.000 1.021 45 S HN 0.719 nan 8.310 nan 0.000 0.483 46 L N 5.073 126.398 121.223 0.171 0.000 2.313 46 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 46 L C 0.690 177.636 176.870 0.126 0.000 1.092 46 L CA 0.204 55.128 54.840 0.140 0.000 0.831 46 L CB 0.135 42.271 42.059 0.128 0.000 1.159 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 1.785 122.429 120.570 0.123 0.000 3.941 47 I HA 0.320 4.490 4.170 -0.000 0.000 0.321 47 I C 0.258 176.429 176.117 0.090 0.000 1.284 47 I CA -0.105 61.247 61.300 0.087 0.000 1.226 47 I CB -0.341 37.701 38.000 0.070 0.000 1.045 47 I HN 0.752 nan 8.210 nan 0.000 0.420 48 N N -0.034 118.743 118.700 0.129 0.000 3.227 48 N HA 0.027 4.767 4.740 -0.000 0.000 0.241 48 N C 0.304 175.888 175.510 0.124 0.000 1.480 48 N CA 0.058 53.180 53.050 0.122 0.000 0.886 48 N CB 0.874 39.440 38.487 0.131 0.000 1.406 48 N HN -0.066 nan 8.380 nan 0.000 0.514 49 S N -0.548 115.209 115.700 0.096 0.000 2.440 49 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 49 S C 0.933 175.557 174.600 0.040 0.000 1.010 49 S CA 1.300 59.537 58.200 0.063 0.000 0.972 49 S CB -0.471 62.757 63.200 0.047 0.000 0.774 49 S HN 0.658 nan 8.310 nan 0.000 0.501 50 Q N -1.407 118.433 119.800 0.066 0.000 2.164 50 Q HA 0.299 4.639 4.340 -0.000 0.000 0.226 50 Q C -1.076 174.761 176.000 -0.271 0.000 0.813 50 Q CA -0.261 55.483 55.803 -0.098 0.000 0.978 50 Q CB 0.588 29.245 28.738 -0.136 0.000 1.149 50 Q HN 0.623 nan 8.270 nan 0.000 0.489 51 W N 0.426 121.725 121.300 -0.001 0.000 2.819 51 W HA 0.584 5.244 4.660 -0.000 0.000 0.337 51 W C -0.830 175.695 176.519 0.009 0.000 1.077 51 W CA -0.664 56.679 57.345 -0.004 0.000 1.226 51 W CB 1.505 30.952 29.460 -0.022 0.000 1.419 51 W HN -0.348 nan 8.180 nan 0.000 0.502 52 V N 3.446 123.516 119.914 0.260 0.000 2.656 52 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 52 V C -0.900 175.308 176.094 0.191 0.000 1.051 52 V CA -1.187 61.217 62.300 0.173 0.000 0.893 52 V CB 1.916 33.795 31.823 0.094 0.000 0.999 52 V HN 0.324 nan 8.190 nan 0.000 0.426 53 V N 4.109 124.113 119.914 0.150 0.000 2.483 53 V HA 0.875 4.995 4.120 -0.000 0.000 0.295 53 V C -0.051 176.103 176.094 0.100 0.000 1.035 53 V CA 0.526 62.911 62.300 0.141 0.000 0.896 53 V CB 1.853 33.754 31.823 0.130 0.000 0.986 53 V HN 1.038 nan 8.190 nan 0.000 0.447 54 S N 4.255 120.002 115.700 0.079 0.000 2.880 54 S HA 0.881 5.351 4.470 -0.000 0.000 0.308 54 S C -0.523 174.060 174.600 -0.029 0.000 1.195 54 S CA -0.013 58.197 58.200 0.017 0.000 0.866 54 S CB 1.604 64.796 63.200 -0.014 0.000 1.254 54 S HN 1.487 nan 8.310 nan 0.000 0.571 55 A N 0.559 123.308 122.820 -0.119 0.000 2.304 55 A HA 0.753 5.073 4.320 -0.000 0.000 0.301 55 A C 1.155 178.580 177.584 -0.266 0.000 1.132 55 A CA 0.170 52.083 52.037 -0.207 0.000 0.819 55 A CB 0.443 19.233 19.000 -0.349 0.000 1.094 55 A HN 1.324 nan 8.150 nan 0.000 0.492 56 A N 0.999 123.604 122.820 -0.357 0.000 1.972 56 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 56 A C 1.710 179.021 177.584 -0.455 0.000 1.169 56 A CA 1.774 53.480 52.037 -0.551 0.000 0.635 56 A CB -0.985 17.276 19.000 -1.232 0.000 0.810 56 A HN 1.068 nan 8.150 nan 0.000 0.446 57 H N -2.287 116.588 119.070 -0.324 0.000 2.559 57 H HA 0.014 4.570 4.556 -0.000 0.000 0.273 57 H C 1.258 176.648 175.328 0.103 0.000 1.000 57 H CA 1.122 57.167 56.048 -0.005 0.000 1.195 57 H CB -0.656 29.180 29.762 0.123 0.000 1.368 57 H HN 0.404 nan 8.280 nan 0.000 0.592 58 c N 0.975 119.491 118.600 -0.140 0.000 2.626 58 c HA 0.079 4.649 4.570 -0.000 0.000 0.266 58 c C 0.856 175.071 174.090 0.208 0.000 1.317 58 c CA -0.668 55.711 56.329 0.083 0.000 1.716 58 c CB -2.197 40.267 42.510 -0.075 0.000 1.819 58 c HN 0.559 nan 8.230 nan 0.000 0.578 59 Y N 3.127 123.460 120.300 0.054 0.000 2.620 59 Y HA 0.306 4.856 4.550 -0.000 0.000 0.330 59 Y C 0.264 176.191 175.900 0.045 0.000 1.186 59 Y CA 0.884 59.021 58.100 0.062 0.000 1.467 59 Y CB 0.061 38.541 38.460 0.034 0.000 1.262 59 Y HN 0.250 nan 8.280 nan 0.000 0.550 60 K N 3.778 123.555 120.400 -1.039 0.000 2.562 60 K HA 0.289 4.609 4.320 -0.000 0.000 0.267 60 K C -1.116 174.980 176.600 -0.841 0.000 0.938 60 K CA -0.885 54.923 56.287 -0.799 0.000 0.840 60 K CB 1.744 33.918 32.500 -0.542 0.000 1.390 60 K HN 0.686 nan 8.250 nan 0.000 0.428 61 S N -0.250 115.142 115.700 -0.513 0.000 2.592 61 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 61 S C 0.977 175.467 174.600 -0.184 0.000 1.326 61 S CA 0.373 58.421 58.200 -0.254 0.000 1.024 61 S CB 0.999 64.152 63.200 -0.078 0.000 0.921 61 S HN 1.014 nan 8.310 nan 0.000 0.527 62 G N 1.359 110.095 108.800 -0.107 0.000 2.198 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 62 G C -0.027 174.835 174.900 -0.064 0.000 1.025 62 G CA 0.107 45.161 45.100 -0.076 0.000 0.769 62 G HN 0.830 nan 8.290 nan 0.000 0.507 63 I N 0.036 120.572 120.570 -0.056 0.000 2.692 63 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 63 I C 0.887 177.021 176.117 0.028 0.000 1.159 63 I CA 0.534 61.842 61.300 0.014 0.000 1.423 63 I CB 0.765 38.786 38.000 0.035 0.000 1.380 63 I HN 0.221 nan 8.210 nan 0.000 0.580 64 Q N 4.456 124.298 119.800 0.070 0.000 2.353 64 Q HA 0.512 4.852 4.340 -0.000 0.000 0.268 64 Q C -1.327 174.726 176.000 0.088 0.000 1.045 64 Q CA -0.796 55.069 55.803 0.103 0.000 0.811 64 Q CB 2.956 31.801 28.738 0.177 0.000 1.305 64 Q HN 0.390 nan 8.270 nan 0.000 0.447 65 V N 2.708 122.647 119.914 0.043 0.000 2.394 65 V HA 0.421 4.541 4.120 -0.000 0.000 0.282 65 V C -0.197 175.811 176.094 -0.143 0.000 1.031 65 V CA -0.576 61.702 62.300 -0.037 0.000 0.881 65 V CB 1.413 33.215 31.823 -0.036 0.000 0.982 65 V HN 0.609 nan 8.190 nan 0.000 0.451 66 R N 4.202 124.539 120.500 -0.271 0.000 2.295 66 R HA 0.722 5.062 4.340 -0.000 0.000 0.324 66 R C -1.517 174.612 176.300 -0.284 0.000 0.968 66 R CA -0.450 55.321 56.100 -0.548 0.000 0.837 66 R CB 0.888 30.732 30.300 -0.761 0.000 1.133 66 R HN 0.618 nan 8.270 nan 0.000 0.450 70 E N 0.753 120.964 120.200 0.018 0.000 2.281 70 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 70 E C 0.094 176.783 176.600 0.148 0.000 0.893 70 E CA -0.589 55.833 56.400 0.037 0.000 0.798 70 E CB 1.313 30.998 29.700 -0.024 0.000 1.245 70 E HN -0.105 nan 8.360 nan 0.000 0.410 71 D N 2.075 122.560 120.400 0.141 0.000 2.178 71 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 71 D C 0.078 176.579 176.300 0.335 0.000 0.980 71 D CA 0.867 54.998 54.000 0.217 0.000 0.842 71 D CB 0.160 41.011 40.800 0.086 0.000 0.948 71 D HN 0.350 nan 8.370 nan 0.000 0.472 72 N N 0.864 119.664 118.700 0.166 0.000 2.422 72 N HA -0.009 4.731 4.740 -0.000 0.000 0.264 72 N C 0.687 176.166 175.510 -0.051 0.000 1.063 72 N CA -0.222 52.889 53.050 0.102 0.000 0.959 72 N CB 1.262 39.778 38.487 0.048 0.000 1.087 72 N HN -0.098 nan 8.380 nan 0.000 0.483 73 I N 4.010 124.448 120.570 -0.220 0.000 2.928 73 I HA -0.037 4.133 4.170 -0.000 0.000 0.266 73 I C 1.215 177.172 176.117 -0.266 0.000 1.234 73 I CA 0.810 61.775 61.300 -0.559 0.000 1.483 73 I CB -0.111 37.302 38.000 -0.980 0.000 1.097 73 I HN 0.525 nan 8.210 nan 0.000 0.455 74 N N -0.299 118.328 118.700 -0.120 0.000 2.388 74 N HA 0.098 4.838 4.740 -0.000 0.000 0.176 74 N C 0.473 175.979 175.510 -0.006 0.000 1.062 74 N CA 0.186 53.210 53.050 -0.044 0.000 0.895 74 N CB 0.127 38.602 38.487 -0.019 0.000 1.018 74 N HN 0.088 nan 8.380 nan 0.000 0.456 75 V N 2.178 122.086 119.914 -0.010 0.000 2.720 75 V HA -0.037 4.083 4.120 -0.000 0.000 0.307 75 V C 0.374 176.498 176.094 0.050 0.000 1.071 75 V CA 0.331 62.639 62.300 0.015 0.000 1.199 75 V CB 0.816 32.644 31.823 0.009 0.000 0.900 75 V HN -0.122 nan 8.190 nan 0.000 0.494 76 V N 4.731 124.680 119.914 0.058 0.000 2.531 76 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 76 V C 0.417 176.549 176.094 0.064 0.000 1.034 76 V CA -0.432 61.922 62.300 0.090 0.000 0.865 76 V CB 1.389 33.246 31.823 0.058 0.000 0.995 76 V HN 1.011 nan 8.190 nan 0.000 0.424 77 E N 2.198 122.447 120.200 0.082 0.000 2.759 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.280 77 E C 0.618 177.242 176.600 0.039 0.000 1.009 77 E CA 0.816 57.248 56.400 0.055 0.000 0.849 77 E CB -0.856 28.865 29.700 0.035 0.000 1.415 77 E HN 1.019 nan 8.360 nan 0.000 0.412 78 G N 0.437 109.261 108.800 0.039 0.000 3.380 78 G HA2 0.125 4.085 3.960 -0.000 0.000 0.188 78 G HA3 0.125 4.085 3.960 -0.000 0.000 0.188 78 G C 0.787 175.698 174.900 0.019 0.000 1.892 78 G CA 0.322 45.437 45.100 0.024 0.000 0.912 78 G HN 0.170 nan 8.290 nan 0.000 0.609 79 N N 1.114 119.821 118.700 0.010 0.000 2.236 79 N HA 0.077 4.817 4.740 -0.000 0.000 0.196 79 N C 0.402 175.907 175.510 -0.008 0.000 1.114 79 N CA -0.015 53.038 53.050 0.005 0.000 0.859 79 N CB 0.641 39.131 38.487 0.005 0.000 0.982 79 N HN 0.607 nan 8.380 nan 0.000 0.493 80 E N 1.299 121.487 120.200 -0.020 0.000 2.374 80 E HA 0.116 4.466 4.350 -0.000 0.000 0.260 80 E C -0.629 175.938 176.600 -0.055 0.000 1.101 80 E CA 0.116 56.472 56.400 -0.074 0.000 0.907 80 E CB 1.078 30.688 29.700 -0.149 0.000 1.014 80 E HN 0.065 nan 8.360 nan 0.000 0.427 81 Q N 1.484 121.213 119.800 -0.117 0.000 2.356 81 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 81 Q C -1.278 174.634 176.000 -0.147 0.000 1.058 81 Q CA -0.604 55.167 55.803 -0.054 0.000 0.802 81 Q CB 1.746 30.464 28.738 -0.033 0.000 1.303 81 Q HN 0.447 nan 8.270 nan 0.000 0.444 82 F N 2.753 122.691 119.950 -0.021 0.000 2.402 82 F HA 0.517 5.044 4.527 -0.000 0.000 0.355 82 F C -0.253 175.530 175.800 -0.028 0.000 1.123 82 F CA -0.477 57.507 58.000 -0.027 0.000 1.021 82 F CB 0.987 39.970 39.000 -0.029 0.000 1.160 82 F HN 0.301 nan 8.300 nan 0.000 0.451 83 I N 2.730 123.373 120.570 0.121 0.000 2.499 83 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 83 I C -0.351 175.792 176.117 0.045 0.000 1.048 83 I CA -0.605 60.729 61.300 0.058 0.000 1.062 83 I CB 2.029 40.030 38.000 0.002 0.000 1.238 83 I HN 0.389 nan 8.210 nan 0.000 0.426 84 S N 3.815 119.531 115.700 0.027 0.000 2.576 84 S HA 0.416 4.886 4.470 -0.000 0.000 0.276 84 S C 0.336 174.919 174.600 -0.028 0.000 1.339 84 S CA -0.653 57.552 58.200 0.008 0.000 1.039 84 S CB 1.169 64.366 63.200 -0.005 0.000 0.902 84 S HN 0.683 nan 8.310 nan 0.000 0.516 85 A N 2.032 124.834 122.820 -0.029 0.000 2.409 85 A HA 0.395 4.715 4.320 -0.000 0.000 0.267 85 A C 1.217 178.764 177.584 -0.060 0.000 1.127 85 A CA -0.346 51.658 52.037 -0.055 0.000 0.795 85 A CB 0.067 19.051 19.000 -0.028 0.000 1.061 85 A HN 0.892 nan 8.150 nan 0.000 0.502 86 S N 1.947 117.585 115.700 -0.103 0.000 2.470 86 S HA 0.183 4.653 4.470 -0.000 0.000 0.222 86 S C 0.529 175.090 174.600 -0.064 0.000 1.024 86 S CA 0.379 58.528 58.200 -0.086 0.000 0.931 86 S CB -0.006 63.124 63.200 -0.117 0.000 0.791 86 S HN 0.673 nan 8.310 nan 0.000 0.513 87 K N 0.632 120.979 120.400 -0.088 0.000 2.525 87 K HA 0.579 4.899 4.320 -0.000 0.000 0.254 87 K C -1.650 174.975 176.600 0.042 0.000 0.934 87 K CA -0.371 55.907 56.287 -0.015 0.000 0.802 87 K CB 2.327 34.809 32.500 -0.029 0.000 1.295 87 K HN -0.032 nan 8.250 nan 0.000 0.433 88 S N 2.576 118.365 115.700 0.148 0.000 2.745 88 S HA 0.415 4.885 4.470 -0.000 0.000 0.283 88 S C -0.501 174.251 174.600 0.253 0.000 1.170 88 S CA -0.635 57.707 58.200 0.237 0.000 1.119 88 S CB 0.172 63.577 63.200 0.341 0.000 1.035 88 S HN 0.412 nan 8.310 nan 0.000 0.483 89 I N 3.266 123.987 120.570 0.252 0.000 2.307 89 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 89 I C -0.094 176.201 176.117 0.296 0.000 1.054 89 I CA -0.675 60.770 61.300 0.242 0.000 1.218 89 I CB 0.988 39.139 38.000 0.251 0.000 1.398 89 I HN 0.223 nan 8.210 nan 0.000 0.475 90 V N 5.567 125.580 119.914 0.166 0.000 2.775 90 V HA 0.034 4.154 4.120 -0.000 0.000 0.299 90 V C 0.790 176.971 176.094 0.144 0.000 1.062 90 V CA -0.453 61.914 62.300 0.111 0.000 1.063 90 V CB 0.883 32.693 31.823 -0.023 0.000 0.994 90 V HN 0.596 nan 8.190 nan 0.000 0.483 91 H N 7.551 126.555 119.070 -0.109 0.000 3.034 91 H HA 0.022 4.578 4.556 0.000 0.000 0.324 91 H C -1.438 173.829 175.328 -0.101 0.000 1.015 91 H CA -1.067 54.749 56.048 -0.386 0.000 1.429 91 H CB 1.525 30.876 29.762 -0.686 0.000 1.429 91 H HN 0.412 nan 8.280 nan 0.000 0.585 92 P HA -0.075 nan 4.420 nan 0.000 0.228 92 P C 0.509 177.863 177.300 0.090 0.000 1.151 92 P CA 0.756 63.833 63.100 -0.038 0.000 0.770 92 P CB 0.475 32.133 31.700 -0.070 0.000 0.786 93 S N -1.758 114.127 115.700 0.308 0.000 2.663 93 S HA 0.122 4.592 4.470 -0.000 0.000 0.243 93 S C 0.123 174.819 174.600 0.159 0.000 1.009 93 S CA -0.670 57.660 58.200 0.215 0.000 0.988 93 S CB -0.722 62.599 63.200 0.201 0.000 0.896 93 S HN 0.203 nan 8.310 nan 0.000 0.502 94 Y N 3.222 123.555 120.300 0.056 0.000 2.620 94 Y HA 0.161 4.711 4.550 -0.000 0.000 0.330 94 Y C 0.229 176.119 175.900 -0.017 0.000 1.186 94 Y CA 0.138 58.229 58.100 -0.015 0.000 1.467 94 Y CB 0.346 38.803 38.460 -0.004 0.000 1.262 94 Y HN 0.090 nan 8.280 nan 0.000 0.550 95 N N 3.955 122.305 118.700 -0.583 0.000 2.518 95 N HA 0.038 4.778 4.740 -0.000 0.000 0.254 95 N C -0.017 174.969 175.510 -0.874 0.000 0.979 95 N CA 0.051 52.754 53.050 -0.579 0.000 0.930 95 N CB 1.470 39.794 38.487 -0.271 0.000 1.152 95 N HN 0.804 nan 8.380 nan 0.000 0.505 96 S N 2.055 117.207 115.700 -0.913 0.000 2.603 96 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 96 S C 1.146 175.567 174.600 -0.298 0.000 0.972 96 S CA 0.328 58.178 58.200 -0.583 0.000 0.935 96 S CB -0.033 62.997 63.200 -0.283 0.000 0.769 96 S HN 0.679 nan 8.310 nan 0.000 0.536 97 N N 1.439 119.966 118.700 -0.288 0.000 2.428 97 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 97 N C 1.692 177.053 175.510 -0.250 0.000 1.028 97 N CA 1.626 54.544 53.050 -0.220 0.000 0.877 97 N CB 0.041 38.425 38.487 -0.171 0.000 1.064 97 N HN 0.622 nan 8.380 nan 0.000 0.434 98 T N -0.996 113.414 114.554 -0.239 0.000 3.067 98 T HA 0.202 4.552 4.350 -0.000 0.000 0.257 98 T C 1.291 175.832 174.700 -0.265 0.000 1.105 98 T CA 0.238 62.199 62.100 -0.231 0.000 1.104 98 T CB 0.036 68.814 68.868 -0.149 0.000 0.925 98 T HN 0.329 nan 8.240 nan 0.000 0.498 99 L N 0.135 121.219 121.223 -0.231 0.000 4.560 99 L HA -0.177 4.163 4.340 -0.000 0.000 0.415 99 L C 0.398 177.302 176.870 0.057 0.000 1.123 99 L CA 0.204 54.988 54.840 -0.094 0.000 0.991 99 L CB -2.570 39.304 42.059 -0.307 0.000 2.127 99 L HN 0.551 nan 8.230 nan 0.000 0.765 100 N N 1.582 120.283 118.700 0.001 0.000 2.518 100 N HA 0.055 4.795 4.740 -0.000 0.000 0.266 100 N C 0.496 176.057 175.510 0.085 0.000 1.196 100 N CA 0.208 53.287 53.050 0.048 0.000 0.947 100 N CB 0.334 38.821 38.487 0.000 0.000 1.098 100 N HN 0.289 nan 8.380 nan 0.000 0.450 101 N N 1.704 120.437 118.700 0.055 0.000 2.756 101 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 101 N C -1.307 174.148 175.510 -0.092 0.000 1.062 101 N CA 0.607 53.579 53.050 -0.130 0.000 0.696 101 N CB -1.099 37.208 38.487 -0.300 0.000 0.946 101 N HN 0.655 nan 8.380 nan 0.000 0.548 102 D N 1.286 121.678 120.400 -0.013 0.000 2.551 102 D HA 0.437 5.077 4.640 -0.000 0.000 0.223 102 D C 0.053 176.230 176.300 -0.204 0.000 1.144 102 D CA 0.032 54.005 54.000 -0.045 0.000 1.025 102 D CB -0.205 40.693 40.800 0.162 0.000 1.085 102 D HN 0.507 nan 8.370 nan 0.000 0.506 103 I N 1.781 122.158 120.570 -0.321 0.000 2.827 103 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 103 I C -1.854 174.200 176.117 -0.105 0.000 1.235 103 I CA -0.888 60.263 61.300 -0.248 0.000 1.021 103 I CB 1.886 39.617 38.000 -0.449 0.000 1.259 103 I HN 0.140 nan 8.210 nan 0.000 0.427 104 M N 7.368 127.010 119.600 0.070 0.000 2.484 104 M HA 0.556 5.036 4.480 -0.000 0.000 0.289 104 M C -2.317 174.157 176.300 0.290 0.000 1.206 104 M CA -0.637 54.790 55.300 0.212 0.000 0.892 104 M CB 2.343 35.009 32.600 0.110 0.000 1.712 104 M HN 0.535 nan 8.290 nan 0.000 0.462 105 L N 4.756 126.190 121.223 0.352 0.000 2.341 105 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 105 L C -1.167 175.914 176.870 0.351 0.000 1.005 105 L CA -0.636 54.395 54.840 0.320 0.000 0.818 105 L CB 2.094 44.258 42.059 0.175 0.000 1.259 105 L HN 0.680 nan 8.230 nan 0.000 0.418 106 I N 3.487 124.235 120.570 0.297 0.000 2.406 106 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 106 I C -0.277 175.762 176.117 -0.130 0.000 0.999 106 I CA -0.596 60.769 61.300 0.108 0.000 1.124 106 I CB 2.046 40.079 38.000 0.056 0.000 1.289 106 I HN 0.497 nan 8.210 nan 0.000 0.441 107 K N 7.129 127.213 120.400 -0.526 0.000 2.185 107 K HA 0.564 4.884 4.320 -0.000 0.000 0.269 107 K C -0.984 175.292 176.600 -0.541 0.000 0.987 107 K CA -0.591 55.017 56.287 -1.131 0.000 0.865 107 K CB 1.102 32.670 32.500 -1.553 0.000 1.090 107 K HN 0.550 nan 8.250 nan 0.000 0.450 108 L N 4.502 125.452 121.223 -0.455 0.000 2.395 108 L HA 0.159 4.499 4.340 -0.000 0.000 0.269 108 L C 1.616 178.361 176.870 -0.209 0.000 1.133 108 L CA -0.153 54.543 54.840 -0.239 0.000 0.812 108 L CB 0.921 42.883 42.059 -0.162 0.000 1.125 108 L HN 0.799 nan 8.230 nan 0.000 0.452 109 K N 1.126 121.449 120.400 -0.129 0.000 2.147 109 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 109 K C 0.507 177.059 176.600 -0.079 0.000 1.049 109 K CA 1.154 57.384 56.287 -0.095 0.000 0.936 109 K CB 0.253 32.719 32.500 -0.057 0.000 0.722 109 K HN 0.770 nan 8.250 nan 0.000 0.446 110 S N -1.429 114.229 115.700 -0.070 0.000 2.595 110 S HA 0.656 5.126 4.470 -0.000 0.000 0.281 110 S C -0.855 173.715 174.600 -0.050 0.000 1.117 110 S CA -0.938 57.233 58.200 -0.049 0.000 0.873 110 S CB 1.859 65.043 63.200 -0.026 0.000 1.108 110 S HN 0.186 nan 8.310 nan 0.000 0.477 111 A N 1.097 123.897 122.820 -0.033 0.000 2.440 111 A HA 0.677 4.997 4.320 -0.000 0.000 0.251 111 A C 0.697 178.275 177.584 -0.011 0.000 1.089 111 A CA -0.055 51.970 52.037 -0.021 0.000 0.779 111 A CB -0.566 18.432 19.000 -0.003 0.000 1.022 111 A HN 1.639 nan 8.150 nan 0.000 0.492 112 A N 2.474 125.290 122.820 -0.006 0.000 2.340 112 A HA 0.542 4.862 4.320 -0.000 0.000 0.268 112 A C 0.631 178.221 177.584 0.009 0.000 1.100 112 A CA -0.253 51.784 52.037 0.000 0.000 0.803 112 A CB 0.074 19.076 19.000 0.003 0.000 1.043 112 A HN 0.910 nan 8.150 nan 0.000 0.488 113 S N 1.811 117.516 115.700 0.008 0.000 2.455 113 S HA 0.343 4.813 4.470 -0.000 0.000 0.278 113 S C -0.038 174.572 174.600 0.016 0.000 1.216 113 S CA -0.201 58.006 58.200 0.012 0.000 1.055 113 S CB -0.198 63.008 63.200 0.010 0.000 0.939 113 S HN 0.486 nan 8.310 nan 0.000 0.494 114 L N 4.747 125.982 121.223 0.021 0.000 2.326 114 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 114 L C 0.398 177.281 176.870 0.022 0.000 1.092 114 L CA -0.407 54.449 54.840 0.026 0.000 0.810 114 L CB 0.339 42.417 42.059 0.032 0.000 1.153 114 L HN 0.779 nan 8.230 nan 0.000 0.439 115 N N -0.495 118.219 118.700 0.023 0.000 3.547 115 N HA 0.139 4.879 4.740 -0.000 0.000 0.347 115 N C -0.029 175.493 175.510 0.021 0.000 1.533 115 N CA -0.566 52.496 53.050 0.020 0.000 0.848 115 N CB 0.328 38.824 38.487 0.015 0.000 2.112 115 N HN 0.149 nan 8.380 nan 0.000 0.527 116 S N -0.850 114.860 115.700 0.017 0.000 2.428 116 S HA 0.032 4.502 4.470 -0.000 0.000 0.230 116 S C 1.413 176.018 174.600 0.009 0.000 1.014 116 S CA 0.819 59.028 58.200 0.015 0.000 0.957 116 S CB -0.381 62.826 63.200 0.012 0.000 0.784 116 S HN 0.386 nan 8.310 nan 0.000 0.499 117 R N 0.206 120.710 120.500 0.006 0.000 2.173 117 R HA 0.177 4.517 4.340 -0.000 0.000 0.208 117 R C -0.357 175.942 176.300 -0.002 0.000 1.035 117 R CA 0.491 56.590 56.100 -0.002 0.000 1.004 117 R CB 0.340 30.640 30.300 0.001 0.000 0.917 117 R HN 0.129 nan 8.270 nan 0.000 0.462 118 V N 1.003 120.923 119.914 0.010 0.000 2.419 118 V HA 0.625 4.745 4.120 -0.000 0.000 0.287 118 V C -0.816 175.302 176.094 0.040 0.000 1.017 118 V CA -0.751 61.561 62.300 0.020 0.000 0.844 118 V CB 1.380 33.211 31.823 0.015 0.000 1.011 118 V HN 0.202 nan 8.190 nan 0.000 0.429 119 A N 3.512 126.372 122.820 0.066 0.000 2.539 119 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 119 A C -0.090 177.576 177.584 0.137 0.000 1.073 119 A CA -0.391 51.700 52.037 0.090 0.000 0.700 119 A CB 2.029 21.085 19.000 0.092 0.000 1.296 119 A HN 0.938 nan 8.150 nan 0.000 0.405 120 S N 0.254 116.020 115.700 0.109 0.000 2.632 120 S HA 0.683 5.153 4.470 -0.000 0.000 0.267 120 S C -0.194 174.452 174.600 0.076 0.000 1.276 120 S CA -0.317 57.947 58.200 0.106 0.000 0.998 120 S CB 0.972 64.216 63.200 0.073 0.000 0.953 120 S HN 1.265 nan 8.310 nan 0.000 0.547 121 I N 1.134 121.705 120.570 0.003 0.000 2.441 121 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 121 I C -0.190 175.865 176.117 -0.104 0.000 0.994 121 I CA -0.199 61.002 61.300 -0.165 0.000 1.144 121 I CB 1.827 39.527 38.000 -0.501 0.000 1.314 121 I HN 0.779 nan 8.210 nan 0.000 0.445 122 S N 6.833 122.473 115.700 -0.101 0.000 2.564 122 S HA 0.422 4.892 4.470 -0.000 0.000 0.278 122 S C -0.025 174.538 174.600 -0.061 0.000 1.333 122 S CA -0.506 57.657 58.200 -0.061 0.000 1.048 122 S CB 0.290 63.459 63.200 -0.050 0.000 0.900 122 S HN 0.482 nan 8.310 nan 0.000 0.505 123 L N 4.451 125.655 121.223 -0.032 0.000 2.436 123 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 123 L C -1.688 175.172 176.870 -0.017 0.000 1.168 123 L CA -1.911 52.921 54.840 -0.014 0.000 0.815 123 L CB 0.117 42.177 42.059 0.002 0.000 1.109 123 L HN 0.399 nan 8.230 nan 0.000 0.462 124 P HA 0.099 nan 4.420 nan 0.000 0.272 124 P C -0.611 176.681 177.300 -0.013 0.000 1.223 124 P CA -0.246 62.844 63.100 -0.017 0.000 0.784 124 P CB 0.826 32.518 31.700 -0.013 0.000 0.923 128 c N 2.159 120.724 118.600 -0.058 0.000 2.652 128 c HA 0.769 5.339 4.570 -0.000 0.000 0.412 128 c C 1.553 175.574 174.090 -0.116 0.000 1.294 128 c CA 0.337 56.612 56.329 -0.089 0.000 2.127 128 c CB -0.371 42.088 42.510 -0.084 0.000 2.691 128 c HN 1.109 nan 8.230 nan 0.000 0.615 129 A N 3.163 125.877 122.820 -0.176 0.000 2.304 129 A HA 0.603 4.923 4.320 -0.000 0.000 0.271 129 A C 0.396 177.874 177.584 -0.177 0.000 1.091 129 A CA -0.077 51.852 52.037 -0.179 0.000 0.812 129 A CB 0.278 19.139 19.000 -0.231 0.000 1.056 129 A HN 0.896 nan 8.150 nan 0.000 0.489 133 G N 0.271 109.036 108.800 -0.059 0.000 2.284 133 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.230 133 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.230 133 G C 0.623 175.489 174.900 -0.057 0.000 1.021 133 G CA 0.694 45.762 45.100 -0.052 0.000 0.619 133 G HN 1.822 nan 8.290 nan 0.000 0.510 134 T N 3.419 117.931 114.554 -0.070 0.000 2.934 134 T HA 0.401 4.751 4.350 -0.000 0.000 0.306 134 T C 0.323 174.984 174.700 -0.065 0.000 1.042 134 T CA 0.324 62.383 62.100 -0.068 0.000 1.145 134 T CB 1.105 69.919 68.868 -0.091 0.000 0.982 134 T HN 0.315 nan 8.240 nan 0.000 0.544 135 Q N 1.473 121.247 119.800 -0.043 0.000 2.261 135 Q HA 0.395 4.735 4.340 -0.000 0.000 0.252 135 Q C -0.452 175.531 176.000 -0.028 0.000 0.915 135 Q CA -0.149 55.637 55.803 -0.027 0.000 0.915 135 Q CB 1.222 29.961 28.738 0.001 0.000 1.204 135 Q HN 0.748 nan 8.270 nan 0.000 0.421 136 c N 1.711 120.296 118.600 -0.025 0.000 2.971 136 c HA 0.612 5.182 4.570 -0.000 0.000 0.310 136 c C -0.603 173.486 174.090 -0.002 0.000 1.285 136 c CA -0.901 55.413 56.329 -0.026 0.000 1.593 136 c CB 1.443 43.919 42.510 -0.056 0.000 2.076 136 c HN 0.754 nan 8.230 nan 0.000 0.472 137 L N 2.310 123.536 121.223 0.006 0.000 2.298 137 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 137 L C -0.813 176.055 176.870 -0.002 0.000 1.013 137 L CA 0.007 54.861 54.840 0.025 0.000 0.824 137 L CB 0.257 42.355 42.059 0.065 0.000 1.221 137 L HN 0.567 nan 8.230 nan 0.000 0.418 138 I N 4.284 124.834 120.570 -0.034 0.000 2.441 138 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 138 I C -0.219 175.848 176.117 -0.083 0.000 0.994 138 I CA -0.373 60.898 61.300 -0.049 0.000 1.144 138 I CB 1.927 39.895 38.000 -0.054 0.000 1.314 138 I HN 0.735 nan 8.210 nan 0.000 0.445 139 S N 3.324 118.971 115.700 -0.088 0.000 2.588 139 S HA 1.008 5.478 4.470 -0.000 0.000 0.275 139 S C -0.532 173.943 174.600 -0.207 0.000 1.130 139 S CA -0.746 57.335 58.200 -0.198 0.000 0.855 139 S CB 2.528 65.567 63.200 -0.268 0.000 1.116 139 S HN 1.120 nan 8.310 nan 0.000 0.472 140 G N -0.350 108.246 108.800 -0.341 0.000 2.316 140 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 140 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 140 G C -1.423 173.274 174.900 -0.338 0.000 1.399 140 G CA -0.817 44.102 45.100 -0.302 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.565 141 W N 1.324 122.595 121.300 -0.049 0.000 3.194 141 W HA 0.400 5.060 4.660 0.000 0.000 0.408 141 W C 1.056 177.643 176.519 0.113 0.000 1.072 141 W CA -0.147 57.146 57.345 -0.086 0.000 1.953 141 W CB 0.750 29.980 29.460 -0.384 0.000 1.091 141 W HN 0.804 nan 8.180 nan 0.000 0.699 142 G N 1.149 110.130 108.800 0.302 0.000 2.653 142 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.265 142 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.265 142 G C 0.086 174.982 174.900 -0.006 0.000 1.237 142 G CA -0.429 44.857 45.100 0.309 0.000 0.946 142 G HN -0.060 nan 8.290 nan 0.000 0.522 143 N N -0.677 117.815 118.700 -0.348 0.000 2.356 143 N HA -0.012 4.728 4.740 -0.000 0.000 0.252 143 N C 1.495 176.829 175.510 -0.293 0.000 1.241 143 N CA 0.778 53.385 53.050 -0.737 0.000 0.861 143 N CB 0.939 39.068 38.487 -0.596 0.000 1.075 143 N HN 0.487 nan 8.380 nan 0.000 0.461 144 T N -0.796 113.609 114.554 -0.249 0.000 3.069 144 T HA 0.239 4.589 4.350 -0.000 0.000 0.252 144 T C 0.129 174.776 174.700 -0.088 0.000 1.053 144 T CA 0.021 62.050 62.100 -0.119 0.000 0.964 144 T CB 0.213 69.034 68.868 -0.077 0.000 1.005 144 T HN 0.174 nan 8.240 nan 0.000 0.532 145 K N 1.917 122.252 120.400 -0.108 0.000 2.270 145 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 145 K C 0.845 177.419 176.600 -0.042 0.000 0.936 145 K CA -0.275 55.976 56.287 -0.060 0.000 0.809 145 K CB 1.969 34.438 32.500 -0.051 0.000 1.131 145 K HN 0.217 nan 8.250 nan 0.000 0.427 146 S N -0.288 115.402 115.700 -0.017 0.000 2.478 146 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 146 S C 1.600 176.205 174.600 0.008 0.000 1.008 146 S CA 0.822 59.022 58.200 0.000 0.000 0.928 146 S CB 0.247 63.452 63.200 0.009 0.000 0.781 146 S HN 0.488 nan 8.310 nan 0.000 0.518 147 S N 0.248 115.951 115.700 0.005 0.000 2.514 147 S HA 0.524 4.994 4.470 -0.000 0.000 0.223 147 S C 0.999 175.607 174.600 0.014 0.000 1.046 147 S CA 0.341 58.547 58.200 0.012 0.000 0.914 147 S CB -0.025 63.181 63.200 0.010 0.000 0.807 147 S HN 0.705 nan 8.310 nan 0.000 0.497 148 G N -0.113 108.691 108.800 0.006 0.000 3.234 148 G HA2 0.545 4.505 3.960 -0.000 0.000 0.159 148 G HA3 0.545 4.505 3.960 -0.000 0.000 0.159 148 G C -1.252 173.653 174.900 0.009 0.000 1.175 148 G CA -0.205 44.904 45.100 0.013 0.000 0.900 148 G HN 0.265 nan 8.290 nan 0.000 0.621 149 T N 0.141 114.706 114.554 0.018 0.000 2.937 149 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 149 T C -1.073 173.638 174.700 0.019 0.000 0.991 149 T CA -0.242 61.875 62.100 0.027 0.000 0.990 149 T CB 1.339 70.289 68.868 0.136 0.000 0.991 149 T HN 0.629 nan 8.240 nan 0.000 0.440 150 S N 3.373 119.018 115.700 -0.090 0.000 2.446 150 S HA 0.433 4.903 4.470 -0.000 0.000 0.230 150 S C -1.472 173.055 174.600 -0.121 0.000 1.051 150 S CA -0.568 57.613 58.200 -0.032 0.000 1.113 150 S CB 0.108 63.292 63.200 -0.027 0.000 1.184 150 S HN 0.558 nan 8.310 nan 0.000 0.435 151 Y N 4.668 125.001 120.300 0.056 0.000 2.316 151 Y HA 0.454 5.004 4.550 0.000 0.000 0.331 151 Y C -1.370 174.573 175.900 0.071 0.000 1.083 151 Y CA -1.343 56.803 58.100 0.076 0.000 1.206 151 Y CB 0.790 39.302 38.460 0.087 0.000 1.195 151 Y HN 0.474 nan 8.280 nan 0.000 0.497 152 P HA 0.118 nan 4.420 nan 0.000 0.276 152 P C -0.521 176.893 177.300 0.189 0.000 1.244 152 P CA -0.293 62.900 63.100 0.154 0.000 0.801 152 P CB 1.671 33.441 31.700 0.115 0.000 1.006 153 D N -0.444 120.041 120.400 0.142 0.000 2.271 153 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 153 D C 0.800 177.213 176.300 0.188 0.000 0.967 153 D CA 0.846 54.916 54.000 0.117 0.000 0.867 153 D CB 0.341 41.184 40.800 0.073 0.000 0.960 153 D HN 0.273 nan 8.370 nan 0.000 0.509 154 V N -0.723 119.318 119.914 0.211 0.000 2.881 154 V HA 0.451 4.571 4.120 -0.000 0.000 0.316 154 V C -0.052 176.137 176.094 0.158 0.000 1.070 154 V CA -1.338 61.102 62.300 0.234 0.000 0.976 154 V CB 2.070 33.956 31.823 0.105 0.000 1.038 154 V HN -0.148 nan 8.190 nan 0.000 0.446 155 L N 3.354 124.563 121.223 -0.024 0.000 2.499 155 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 155 L C 0.234 176.876 176.870 -0.380 0.000 1.195 155 L CA 0.838 55.313 54.840 -0.607 0.000 0.882 155 L CB -0.177 41.459 42.059 -0.705 0.000 1.133 155 L HN 0.745 nan 8.230 nan 0.000 0.483 156 K N 4.024 124.175 120.400 -0.416 0.000 2.156 156 K HA 0.521 4.841 4.320 -0.000 0.000 0.250 156 K C -0.985 175.362 176.600 -0.421 0.000 0.955 156 K CA -0.413 55.675 56.287 -0.332 0.000 0.855 156 K CB 1.652 34.019 32.500 -0.222 0.000 1.101 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.633 119.871 118.600 -0.603 0.000 2.707 157 c HA 0.707 5.277 4.570 -0.000 0.000 0.313 157 c C -1.018 172.639 174.090 -0.721 0.000 1.209 157 c CA -0.785 55.124 56.329 -0.700 0.000 1.635 157 c CB 1.376 43.363 42.510 -0.872 0.000 2.206 157 c HN 0.749 nan 8.230 nan 0.000 0.485 158 L N 2.517 123.547 121.223 -0.322 0.000 2.526 158 L HA 0.522 4.862 4.340 -0.000 0.000 0.263 158 L C -1.158 175.751 176.870 0.066 0.000 0.943 158 L CA -0.209 54.591 54.840 -0.066 0.000 0.859 158 L CB 1.328 43.379 42.059 -0.014 0.000 1.313 158 L HN 0.626 nan 8.230 nan 0.000 0.406 159 K N 4.046 124.557 120.400 0.186 0.000 2.240 159 K HA 0.867 5.187 4.320 -0.000 0.000 0.271 159 K C -0.985 175.736 176.600 0.202 0.000 1.018 159 K CA -0.436 55.951 56.287 0.167 0.000 0.874 159 K CB 1.686 34.296 32.500 0.184 0.000 1.098 159 K HN 0.721 nan 8.250 nan 0.000 0.458 160 A N 4.449 127.326 122.820 0.096 0.000 2.486 160 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 160 A C -2.773 174.748 177.584 -0.104 0.000 1.048 160 A CA -1.610 50.426 52.037 -0.001 0.000 0.696 160 A CB 1.560 20.561 19.000 0.002 0.000 1.278 160 A HN 0.428 nan 8.150 nan 0.000 0.405 161 P HA 0.488 nan 4.420 nan 0.000 0.284 161 P C -0.608 176.619 177.300 -0.122 0.000 1.258 161 P CA -0.343 62.664 63.100 -0.154 0.000 0.824 161 P CB 1.059 32.656 31.700 -0.172 0.000 1.038 162 I N 2.288 122.814 120.570 -0.073 0.000 2.529 162 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 162 I C 0.862 176.970 176.117 -0.015 0.000 1.082 162 I CA -0.314 60.977 61.300 -0.015 0.000 1.406 162 I CB 0.176 38.105 38.000 -0.118 0.000 1.405 162 I HN 0.124 nan 8.210 nan 0.000 0.548 163 L N 5.249 126.499 121.223 0.045 0.000 2.379 163 L HA 0.303 4.643 4.340 -0.000 0.000 0.269 163 L C 0.689 177.582 176.870 0.038 0.000 1.084 163 L CA -0.613 54.242 54.840 0.024 0.000 0.802 163 L CB 1.339 43.420 42.059 0.036 0.000 1.175 163 L HN 0.678 nan 8.230 nan 0.000 0.448 164 S N -0.617 115.094 115.700 0.019 0.000 2.568 164 S HA -0.004 4.466 4.470 -0.000 0.000 0.282 164 S C 0.558 175.184 174.600 0.044 0.000 1.338 164 S CA -0.656 57.556 58.200 0.020 0.000 1.045 164 S CB 0.798 64.005 63.200 0.010 0.000 0.873 164 S HN 0.590 nan 8.310 nan 0.000 0.516 165 D N 1.697 122.125 120.400 0.046 0.000 2.218 165 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 165 D C 2.223 178.558 176.300 0.058 0.000 0.976 165 D CA 1.689 55.728 54.000 0.065 0.000 0.853 165 D CB -0.454 40.381 40.800 0.058 0.000 0.939 165 D HN 0.769 nan 8.370 nan 0.000 0.481 166 S N -0.136 115.588 115.700 0.040 0.000 2.383 166 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 166 S C 2.105 176.726 174.600 0.034 0.000 1.026 166 S CA 1.279 59.500 58.200 0.034 0.000 0.981 166 S CB -0.171 63.042 63.200 0.022 0.000 0.818 166 S HN 0.099 nan 8.310 nan 0.000 0.472 167 S N 0.218 115.937 115.700 0.031 0.000 2.383 167 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 167 S C 2.107 176.728 174.600 0.035 0.000 1.026 167 S CA 1.006 59.220 58.200 0.023 0.000 0.981 167 S CB -1.048 62.162 63.200 0.017 0.000 0.818 167 S HN 0.727 nan 8.310 nan 0.000 0.472 168 c N 1.607 120.247 118.600 0.067 0.000 2.432 168 c HA 0.063 4.633 4.570 -0.000 0.000 0.277 168 c C 2.601 176.774 174.090 0.138 0.000 1.249 168 c CA 1.139 57.535 56.329 0.112 0.000 1.725 168 c CB -1.217 41.370 42.510 0.127 0.000 2.028 168 c HN 0.620 nan 8.230 nan 0.000 0.477 169 K N 0.409 120.875 120.400 0.110 0.000 2.148 169 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 169 K C 2.191 178.840 176.600 0.081 0.000 1.050 169 K CA 1.638 57.993 56.287 0.113 0.000 0.942 169 K CB -0.199 32.352 32.500 0.085 0.000 0.724 169 K HN 0.446 nan 8.250 nan 0.000 0.446 170 S N 0.891 116.617 115.700 0.043 0.000 2.383 170 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 170 S C 2.078 176.657 174.600 -0.035 0.000 1.026 170 S CA 1.103 59.308 58.200 0.009 0.000 0.981 170 S CB -0.061 63.139 63.200 -0.000 0.000 0.818 170 S HN 0.415 nan 8.310 nan 0.000 0.472 171 A N 0.064 122.838 122.820 -0.076 0.000 1.929 171 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 171 A C 0.437 177.753 177.584 -0.447 0.000 1.176 171 A CA 0.840 52.705 52.037 -0.286 0.000 0.628 171 A CB -0.276 18.512 19.000 -0.352 0.000 0.816 171 A HN 0.554 nan 8.150 nan 0.000 0.444 172 Y N -0.518 119.819 120.300 0.062 0.000 2.584 172 Y HA 0.331 4.881 4.550 0.000 0.000 0.358 172 Y C -2.711 173.252 175.900 0.104 0.000 1.028 172 Y CA -2.681 55.489 58.100 0.115 0.000 1.148 172 Y CB 0.603 39.183 38.460 0.200 0.000 1.126 172 Y HN 0.099 nan 8.280 nan 0.000 0.658 173 P HA 0.008 nan 4.420 nan 0.000 0.261 173 P C 0.968 178.340 177.300 0.120 0.000 1.183 173 P CA 1.513 64.682 63.100 0.115 0.000 0.761 173 P CB 0.642 32.383 31.700 0.069 0.000 0.785 174 G N 3.171 112.030 108.800 0.100 0.000 2.168 174 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 174 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 174 G C 0.668 175.618 174.900 0.082 0.000 0.997 174 G CA 0.433 45.579 45.100 0.075 0.000 0.708 174 G HN 0.590 nan 8.290 nan 0.000 0.520 175 Q N -1.158 118.727 119.800 0.143 0.000 2.280 175 Q HA 0.339 4.679 4.340 -0.000 0.000 0.244 175 Q C 0.764 176.888 176.000 0.207 0.000 0.847 175 Q CA -0.134 55.756 55.803 0.146 0.000 0.945 175 Q CB 1.018 29.891 28.738 0.225 0.000 1.115 175 Q HN 0.504 nan 8.270 nan 0.000 0.513 176 I N 2.789 123.486 120.570 0.212 0.000 2.312 176 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 176 I C 0.837 177.034 176.117 0.133 0.000 1.031 176 I CA 0.092 61.509 61.300 0.194 0.000 1.293 176 I CB 0.437 38.542 38.000 0.175 0.000 1.403 176 I HN 0.092 nan 8.210 nan 0.000 0.484 177 T N 1.648 116.278 114.554 0.127 0.000 2.849 177 T HA 0.220 4.570 4.350 -0.000 0.000 0.276 177 T C 1.271 176.026 174.700 0.091 0.000 0.971 177 T CA -0.183 61.971 62.100 0.089 0.000 0.949 177 T CB 1.117 70.029 68.868 0.074 0.000 1.093 177 T HN 0.581 nan 8.240 nan 0.000 0.545 178 S N 0.059 115.797 115.700 0.064 0.000 2.547 178 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 178 S C 0.962 175.604 174.600 0.071 0.000 0.980 178 S CA 0.123 58.357 58.200 0.056 0.000 0.941 178 S CB -0.612 62.600 63.200 0.021 0.000 0.763 178 S HN 0.700 nan 8.310 nan 0.000 0.532 179 N N 0.850 119.607 118.700 0.096 0.000 2.279 179 N HA 0.396 5.136 4.740 -0.000 0.000 0.226 179 N C -0.499 175.140 175.510 0.215 0.000 1.126 179 N CA 0.208 53.348 53.050 0.150 0.000 0.846 179 N CB 0.337 38.929 38.487 0.175 0.000 1.050 179 N HN 0.520 nan 8.380 nan 0.000 0.502 180 M N 0.274 119.989 119.600 0.191 0.000 2.593 180 M HA 0.496 4.976 4.480 -0.000 0.000 0.290 180 M C -1.395 175.042 176.300 0.228 0.000 1.244 180 M CA -1.036 54.357 55.300 0.155 0.000 0.857 180 M CB 2.695 35.366 32.600 0.118 0.000 1.738 180 M HN -0.021 nan 8.290 nan 0.000 0.461 181 F N -0.929 119.061 119.950 0.068 0.000 2.641 181 F HA 0.792 5.319 4.527 -0.000 0.000 0.308 181 F C -1.673 174.173 175.800 0.077 0.000 1.105 181 F CA -1.252 56.785 58.000 0.062 0.000 0.964 181 F CB 0.698 39.735 39.000 0.062 0.000 1.294 181 F HN 0.527 nan 8.300 nan 0.000 0.442 182 c N 2.367 121.111 118.600 0.240 0.000 2.364 182 c HA 0.945 5.515 4.570 -0.000 0.000 0.356 182 c C 0.135 174.408 174.090 0.305 0.000 1.201 182 c CA -0.059 56.359 56.329 0.149 0.000 2.227 182 c CB 0.676 43.249 42.510 0.105 0.000 2.387 182 c HN 1.095 nan 8.230 nan 0.000 0.546 183 A N 2.004 124.986 122.820 0.271 0.000 2.530 183 A HA 0.633 4.953 4.320 -0.000 0.000 0.279 183 A C -1.506 176.138 177.584 0.099 0.000 1.109 183 A CA -0.372 51.761 52.037 0.161 0.000 0.763 183 A CB 0.244 19.283 19.000 0.065 0.000 1.257 183 A HN 0.770 nan 8.150 nan 0.000 0.424 184 Y N 2.928 123.258 120.300 0.050 0.000 2.367 184 Y HA 0.321 4.871 4.550 -0.000 0.000 0.342 184 Y C 1.325 177.239 175.900 0.023 0.000 0.979 184 Y CA -0.676 57.444 58.100 0.033 0.000 1.161 184 Y CB 1.079 39.556 38.460 0.028 0.000 1.155 184 Y HN 0.641 nan 8.280 nan 0.000 0.503 185 L N 2.073 123.368 121.223 0.120 0.000 2.261 185 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 185 L C 2.158 179.071 176.870 0.071 0.000 1.114 185 L CA 1.476 56.355 54.840 0.065 0.000 0.777 185 L CB -0.244 41.833 42.059 0.030 0.000 0.910 185 L HN 0.761 nan 8.230 nan 0.000 0.440 186 E N 0.900 121.163 120.200 0.106 0.000 2.268 186 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 186 E C 0.877 177.510 176.600 0.055 0.000 0.995 186 E CA 0.583 57.025 56.400 0.069 0.000 0.836 186 E CB -0.085 29.655 29.700 0.067 0.000 0.763 186 E HN 0.303 nan 8.360 nan 0.000 0.491 187 G N 1.851 110.702 108.800 0.085 0.000 3.391 187 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.683 187 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.683 187 G C -0.785 174.134 174.900 0.031 0.000 1.071 187 G CA -0.271 44.867 45.100 0.062 0.000 0.904 187 G HN 0.240 nan 8.290 nan 0.000 0.452 188 K N 0.491 120.904 120.400 0.021 0.000 6.999 188 K HA -0.020 4.300 4.320 -0.000 0.000 0.712 188 K C -0.322 176.375 176.600 0.163 0.000 2.465 188 K CA 1.634 57.961 56.287 0.066 0.000 1.780 188 K CB -0.086 32.418 32.500 0.007 0.000 1.897 188 K HN 1.134 nan 8.250 nan 0.000 0.299 189 D N -0.116 120.355 120.400 0.119 0.000 2.807 189 D HA 0.230 4.870 4.640 -0.000 0.000 0.279 189 D C -1.062 175.296 176.300 0.098 0.000 1.247 189 D CA 0.170 54.248 54.000 0.130 0.000 0.749 189 D CB 1.120 41.984 40.800 0.105 0.000 1.264 189 D HN 0.339 nan 8.370 nan 0.000 0.421 190 S N -0.339 115.434 115.700 0.122 0.000 2.681 190 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 190 S C 0.100 174.739 174.600 0.066 0.000 1.209 190 S CA -0.464 57.797 58.200 0.102 0.000 0.988 190 S CB 1.528 64.830 63.200 0.169 0.000 1.006 190 S HN 0.735 nan 8.310 nan 0.000 0.558 191 c N -0.425 118.218 118.600 0.071 0.000 3.316 191 c HA 0.533 5.103 4.570 -0.000 0.000 0.360 191 c C -1.317 172.850 174.090 0.128 0.000 1.560 191 c CA -0.504 55.868 56.329 0.071 0.000 1.229 191 c CB 0.844 43.369 42.510 0.024 0.000 1.823 191 c HN 0.997 nan 8.230 nan 0.000 0.440 192 Q N 0.655 120.547 119.800 0.154 0.000 2.283 192 Q HA 0.411 4.751 4.340 -0.000 0.000 0.301 192 Q C 0.967 177.187 176.000 0.367 0.000 1.063 192 Q CA 2.170 58.121 55.803 0.248 0.000 0.952 192 Q CB 0.137 29.041 28.738 0.277 0.000 1.166 192 Q HN 1.518 nan 8.270 nan 0.000 0.381 193 G N 2.512 111.528 108.800 0.361 0.000 2.232 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 193 G C 0.478 175.628 174.900 0.416 0.000 0.996 193 G CA 0.144 45.515 45.100 0.452 0.000 0.626 193 G HN 0.615 nan 8.290 nan 0.000 0.509 194 D N 0.854 121.424 120.400 0.282 0.000 2.366 194 D HA 0.233 4.873 4.640 -0.000 0.000 0.205 194 D C 1.395 177.797 176.300 0.169 0.000 1.022 194 D CA 0.632 54.760 54.000 0.214 0.000 0.868 194 D CB 0.167 41.058 40.800 0.152 0.000 0.953 194 D HN 0.317 nan 8.370 nan 0.000 0.514 195 S N -0.461 115.341 115.700 0.170 0.000 2.571 195 S HA 0.229 4.699 4.470 -0.000 0.000 0.298 195 S C 1.566 176.179 174.600 0.022 0.000 1.280 195 S CA 1.071 59.351 58.200 0.132 0.000 1.052 195 S CB 0.617 63.953 63.200 0.227 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.314 111.112 108.800 -0.004 0.000 2.234 196 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 196 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 196 G C 0.473 175.399 174.900 0.043 0.000 0.987 196 G CA 0.147 45.230 45.100 -0.029 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.532 197 G N 0.961 109.810 108.800 0.081 0.000 2.667 197 G HA2 0.544 4.504 3.960 -0.000 0.000 0.250 197 G HA3 0.544 4.504 3.960 -0.000 0.000 0.250 197 G C -1.686 173.280 174.900 0.110 0.000 1.212 197 G CA -0.061 45.097 45.100 0.096 0.000 0.874 197 G HN 0.397 nan 8.290 nan 0.000 0.561 198 P HA 0.323 nan 4.420 nan 0.000 0.281 198 P C -0.862 176.481 177.300 0.071 0.000 1.249 198 P CA -0.413 62.760 63.100 0.121 0.000 0.810 198 P CB 1.931 33.765 31.700 0.223 0.000 1.008 199 V N 3.349 123.281 119.914 0.030 0.000 2.357 199 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 199 V C 0.122 176.207 176.094 -0.014 0.000 1.015 199 V CA -0.624 61.652 62.300 -0.040 0.000 0.827 199 V CB 1.775 33.526 31.823 -0.121 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 4.153 124.055 119.914 -0.020 0.000 2.398 200 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 200 V C -0.166 175.903 176.094 -0.042 0.000 1.026 200 V CA -0.341 61.925 62.300 -0.056 0.000 0.868 200 V CB 1.626 33.398 31.823 -0.086 0.000 0.982 200 V HN 0.955 nan 8.190 nan 0.000 0.443 201 c N 2.715 121.280 118.600 -0.059 0.000 2.364 201 c HA 0.568 5.138 4.570 -0.000 0.000 0.324 201 c C 0.838 174.895 174.090 -0.055 0.000 1.234 201 c CA -0.842 55.453 56.329 -0.056 0.000 1.417 201 c CB 0.407 42.868 42.510 -0.082 0.000 2.101 201 c HN 1.010 nan 8.230 nan 0.000 0.466 202 S N 1.343 117.020 115.700 -0.038 0.000 3.682 202 S HA -0.108 4.362 4.470 -0.000 0.000 0.354 202 S C 1.243 175.820 174.600 -0.039 0.000 1.034 202 S CA 1.549 59.728 58.200 -0.034 0.000 1.084 202 S CB -1.504 61.672 63.200 -0.039 0.000 0.903 202 S HN 2.481 nan 8.310 nan 0.000 0.470 203 G N -1.024 107.751 108.800 -0.042 0.000 2.175 203 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 203 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 203 G C 0.023 174.866 174.900 -0.095 0.000 0.979 203 G CA 1.270 46.335 45.100 -0.058 0.000 0.663 203 G HN 0.668 nan 8.290 nan 0.000 0.533 210 Q N 2.160 121.970 119.800 0.017 0.000 2.391 210 Q HA 0.498 4.838 4.340 -0.000 0.000 0.211 210 Q C 0.633 176.784 176.000 0.252 0.000 0.908 210 Q CA 0.842 56.676 55.803 0.052 0.000 0.920 210 Q CB 1.704 30.395 28.738 -0.079 0.000 1.056 210 Q HN 0.754 nan 8.270 nan 0.000 0.523 211 G N 0.111 109.073 108.800 0.271 0.000 2.695 211 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 211 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 211 G C -1.382 173.627 174.900 0.183 0.000 1.410 211 G CA -0.575 44.735 45.100 0.349 0.000 0.844 211 G HN 0.020 nan 8.290 nan 0.000 0.478 212 I N 0.679 121.361 120.570 0.186 0.000 2.499 212 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 212 I C -0.020 176.237 176.117 0.233 0.000 1.048 212 I CA -1.047 60.350 61.300 0.162 0.000 1.062 212 I CB 2.367 40.425 38.000 0.096 0.000 1.238 212 I HN 0.159 nan 8.210 nan 0.000 0.426 213 V N 5.027 125.098 119.914 0.263 0.000 2.557 213 V HA -0.034 4.086 4.120 -0.000 0.000 0.301 213 V C 0.808 176.947 176.094 0.075 0.000 1.026 213 V CA 0.867 63.291 62.300 0.207 0.000 1.137 213 V CB 0.841 32.782 31.823 0.197 0.000 0.917 213 V HN 0.982 nan 8.190 nan 0.000 0.484 214 S N 4.703 120.349 115.700 -0.091 0.000 3.334 214 S HA 0.374 4.844 4.470 -0.000 0.000 0.224 214 S C -0.104 174.597 174.600 0.168 0.000 0.959 214 S CA 0.053 58.339 58.200 0.143 0.000 0.815 214 S CB 0.553 63.836 63.200 0.137 0.000 0.861 214 S HN 0.882 nan 8.310 nan 0.000 0.596 215 W N 0.124 121.264 121.300 -0.267 0.000 2.874 215 W HA 0.658 5.318 4.660 -0.000 0.000 0.403 215 W C -0.535 175.805 176.519 -0.299 0.000 1.144 215 W CA -0.477 56.718 57.345 -0.250 0.000 1.175 215 W CB 0.354 29.664 29.460 -0.250 0.000 1.483 215 W HN 0.667 nan 8.180 nan 0.000 0.591 216 G N 0.281 109.122 108.800 0.069 0.000 2.355 216 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 216 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 216 G C -1.857 173.177 174.900 0.224 0.000 1.507 216 G CA -0.270 44.786 45.100 -0.074 0.000 0.823 216 G HN 0.655 nan 8.290 nan 0.000 0.569 220 c N 1.027 119.663 118.600 0.061 0.000 3.206 220 c HA 0.789 5.359 4.570 -0.000 0.000 0.206 220 c C -0.460 173.658 174.090 0.047 0.000 1.836 220 c CA -0.587 55.772 56.329 0.051 0.000 1.382 220 c CB -0.942 41.591 42.510 0.037 0.000 2.405 220 c HN 0.590 nan 8.230 nan 0.000 0.516 221 Q N 0.343 120.173 119.800 0.051 0.000 2.896 221 Q HA 0.120 4.460 4.340 -0.000 0.000 0.241 221 Q C -1.075 174.944 176.000 0.032 0.000 0.999 221 Q CA -0.388 55.438 55.803 0.038 0.000 0.912 221 Q CB 0.870 29.632 28.738 0.041 0.000 2.012 221 Q HN 0.588 nan 8.270 nan 0.000 0.489 222 K N 1.384 121.797 120.400 0.021 0.000 2.484 222 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 222 K C 0.128 176.721 176.600 -0.011 0.000 1.013 222 K CA 1.026 57.321 56.287 0.013 0.000 1.029 222 K CB 0.042 32.547 32.500 0.009 0.000 0.902 222 K HN 0.708 nan 8.250 nan 0.000 0.481 223 N N 2.139 120.826 118.700 -0.021 0.000 2.828 223 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 223 N C -1.183 174.235 175.510 -0.154 0.000 1.044 223 N CA 0.932 53.937 53.050 -0.074 0.000 0.851 223 N CB -0.431 38.011 38.487 -0.075 0.000 1.136 223 N HN 0.568 nan 8.380 nan 0.000 0.572 224 K N 0.373 120.722 120.400 -0.085 0.000 2.842 224 K HA 0.247 4.567 4.320 -0.000 0.000 0.176 224 K C -2.551 174.092 176.600 0.072 0.000 1.080 224 K CA -1.209 55.035 56.287 -0.071 0.000 0.954 224 K CB 1.639 34.158 32.500 0.030 0.000 1.203 224 K HN 0.086 nan 8.250 nan 0.000 0.611 225 P HA 0.048 nan 4.420 nan 0.000 0.274 225 P C 0.218 177.554 177.300 0.061 0.000 1.256 225 P CA -0.181 62.978 63.100 0.098 0.000 0.795 225 P CB 0.791 32.539 31.700 0.081 0.000 1.038 226 G N -0.341 108.448 108.800 -0.018 0.000 2.467 226 G HA2 0.430 4.390 3.960 -0.000 0.000 0.257 226 G HA3 0.430 4.390 3.960 -0.000 0.000 0.257 226 G C -0.631 173.893 174.900 -0.627 0.000 1.227 226 G CA -0.389 44.518 45.100 -0.321 0.000 0.835 226 G HN 0.341 nan 8.290 nan 0.000 0.556 227 V N 1.811 121.023 119.914 -1.170 0.000 2.459 227 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 227 V C -0.960 174.338 176.094 -1.326 0.000 1.029 227 V CA -0.613 60.944 62.300 -1.238 0.000 0.874 227 V CB 0.977 31.600 31.823 -2.001 0.000 0.985 227 V HN 0.649 nan 8.190 nan 0.000 0.438 228 Y N 0.656 120.520 120.300 -0.728 0.000 2.499 228 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 228 Y C 0.738 176.341 175.900 -0.495 0.000 0.987 228 Y CA -0.902 56.796 58.100 -0.671 0.000 1.044 228 Y CB 1.894 39.736 38.460 -1.030 0.000 1.245 228 Y HN 0.515 nan 8.280 nan 0.000 0.461 229 T N 2.325 116.855 114.554 -0.040 0.000 2.834 229 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 229 T C 0.037 174.895 174.700 0.264 0.000 0.966 229 T CA -0.508 61.652 62.100 0.100 0.000 1.141 229 T CB 0.140 69.049 68.868 0.068 0.000 0.905 229 T HN 0.379 nan 8.240 nan 0.000 0.535 230 K N 4.046 124.688 120.400 0.404 0.000 2.127 230 K HA 0.181 4.501 4.320 -0.000 0.000 0.261 230 K C 1.116 177.974 176.600 0.430 0.000 1.129 230 K CA -0.317 56.280 56.287 0.517 0.000 0.993 230 K CB -0.244 32.500 32.500 0.406 0.000 1.410 230 K HN 0.397 nan 8.250 nan 0.000 0.380 231 V N 3.119 123.264 119.914 0.385 0.000 2.453 231 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 231 V C 2.348 178.601 176.094 0.265 0.000 1.068 231 V CA 1.942 64.451 62.300 0.348 0.000 1.070 231 V CB -1.130 30.829 31.823 0.226 0.000 0.664 231 V HN 1.003 nan 8.190 nan 0.000 0.461 232 c N 0.443 119.132 118.600 0.149 0.000 2.409 232 c HA -0.091 4.479 4.570 -0.000 0.000 0.288 232 c C 2.144 176.246 174.090 0.020 0.000 1.395 232 c CA 0.771 57.138 56.329 0.062 0.000 1.792 232 c CB -1.702 40.811 42.510 0.005 0.000 1.847 232 c HN 0.585 nan 8.230 nan 0.000 0.534 233 N N -0.355 118.326 118.700 -0.031 0.000 2.412 233 N HA 0.104 4.844 4.740 -0.000 0.000 0.184 233 N C 0.507 175.746 175.510 -0.453 0.000 1.101 233 N CA 0.742 53.627 53.050 -0.275 0.000 0.881 233 N CB -0.275 37.944 38.487 -0.447 0.000 0.969 233 N HN 0.762 nan 8.380 nan 0.000 0.459 234 Y N -1.155 119.221 120.300 0.126 0.000 2.557 234 Y HA 0.264 4.814 4.550 -0.000 0.000 0.247 234 Y C 1.731 177.774 175.900 0.238 0.000 1.164 234 Y CA -0.293 57.941 58.100 0.224 0.000 1.218 234 Y CB 0.221 38.843 38.460 0.270 0.000 1.210 234 Y HN -0.210 nan 8.280 nan 0.000 0.529 235 V N 0.004 120.051 119.914 0.221 0.000 2.324 235 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 235 V C 2.316 178.478 176.094 0.113 0.000 1.060 235 V CA 2.556 64.941 62.300 0.142 0.000 1.042 235 V CB -0.914 30.951 31.823 0.071 0.000 0.650 235 V HN 0.590 nan 8.190 nan 0.000 0.450 236 S N -1.055 114.716 115.700 0.118 0.000 2.368 236 S HA -0.274 4.196 4.470 -0.000 0.000 0.224 236 S C 1.680 176.354 174.600 0.122 0.000 1.029 236 S CA 1.391 59.643 58.200 0.087 0.000 0.988 236 S CB -0.870 62.377 63.200 0.077 0.000 0.838 236 S HN 0.726 nan 8.310 nan 0.000 0.462 237 W N 2.459 123.799 121.300 0.067 0.000 2.355 237 W HA 0.041 4.701 4.660 -0.000 0.000 0.309 237 W C 1.780 178.306 176.519 0.012 0.000 1.206 237 W CA 1.107 58.497 57.345 0.075 0.000 1.284 237 W CB -0.483 29.112 29.460 0.225 0.000 1.145 237 W HN 0.248 nan 8.180 nan 0.000 0.502 238 I N 0.781 121.341 120.570 -0.018 0.000 2.179 238 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 238 I C 2.470 178.345 176.117 -0.403 0.000 1.088 238 I CA 1.781 62.892 61.300 -0.315 0.000 1.357 238 I CB -0.652 37.324 38.000 -0.041 0.000 1.051 238 I HN -0.049 nan 8.210 nan 0.000 0.409 239 K N 0.344 120.609 120.400 -0.226 0.000 2.025 239 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 239 K C 2.179 178.621 176.600 -0.264 0.000 1.049 239 K CA 1.353 57.505 56.287 -0.225 0.000 0.933 239 K CB -0.190 32.239 32.500 -0.118 0.000 0.714 239 K HN 0.392 nan 8.250 nan 0.000 0.438 240 Q N -0.081 119.582 119.800 -0.229 0.000 2.167 240 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 240 Q C 1.983 177.796 176.000 -0.311 0.000 0.970 240 Q CA 1.521 57.200 55.803 -0.207 0.000 0.855 240 Q CB 0.019 28.684 28.738 -0.121 0.000 0.911 240 Q HN 0.307 nan 8.270 nan 0.000 0.438 241 T N 1.072 115.315 114.554 -0.518 0.000 2.737 241 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 241 T C 1.861 176.177 174.700 -0.641 0.000 1.038 241 T CA 0.833 62.562 62.100 -0.619 0.000 1.144 241 T CB -0.132 68.118 68.868 -1.029 0.000 0.866 241 T HN 0.193 nan 8.240 nan 0.000 0.434 242 I N 1.389 121.441 120.570 -0.864 0.000 2.226 242 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 242 I C 2.868 178.713 176.117 -0.454 0.000 1.100 242 I CA 1.143 61.787 61.300 -1.093 0.000 1.374 242 I CB -0.424 36.920 38.000 -1.094 0.000 1.057 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 A N -0.336 122.296 122.820 -0.312 0.000 2.015 243 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 243 A C 2.309 179.838 177.584 -0.091 0.000 1.163 243 A CA 1.776 53.722 52.037 -0.152 0.000 0.646 243 A CB -0.385 18.537 19.000 -0.130 0.000 0.806 243 A HN 0.394 nan 8.150 nan 0.000 0.448 244 S N -0.090 115.540 115.700 -0.116 0.000 2.575 244 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 244 S C 0.501 175.104 174.600 0.005 0.000 0.966 244 S CA -0.359 57.808 58.200 -0.054 0.000 0.911 244 S CB -0.068 63.089 63.200 -0.071 0.000 0.780 244 S HN 0.593 nan 8.310 nan 0.000 0.514 1221 A N 0.000 122.854 122.820 0.056 0.000 2.254 1221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1221 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1221 A CB 0.000 19.025 19.000 0.041 0.000 0.831 1221 A HN 0.000 nan 8.150 nan 0.000 0.486