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 1l0y_1_C DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cQQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ EQFSLILELA TPSQTSVYFc ASGGGRGSYA DATA SEQUENCE XXEQFFGPGT RLTVEDLRQV TPPKVSLFEP SKAEIANKQK ATLVcLARGF DATA SEQUENCE FPDHVELSWW VNGKEVHSGV STDPQAYKES XXXNYXSYCL SSRLRVSATF DATA SEQUENCE WHNPRNHFRc QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRXXXXXL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.562 177.584 -0.036 0.000 1.274 3 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 3 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 4 V N 1.229 121.159 119.914 0.026 0.000 2.577 4 V HA 0.800 4.920 4.120 -0.001 0.000 0.303 4 V C 0.126 176.251 176.094 0.053 0.000 1.042 4 V CA 0.117 62.441 62.300 0.040 0.000 0.872 4 V CB 1.616 33.486 31.823 0.077 0.000 0.998 4 V HN 1.507 nan 8.190 nan 0.000 0.423 5 T N 1.800 116.378 114.554 0.040 0.000 2.916 5 T HA 0.821 5.170 4.350 -0.001 0.000 0.292 5 T C -0.897 173.838 174.700 0.059 0.000 1.055 5 T CA -0.823 61.308 62.100 0.051 0.000 1.009 5 T CB 2.393 71.286 68.868 0.041 0.000 1.118 5 T HN 0.600 nan 8.240 nan 0.000 0.497 6 Q N 0.566 120.410 119.800 0.074 0.000 2.397 6 Q HA 0.682 5.021 4.340 -0.001 0.000 0.275 6 Q C -1.293 174.760 176.000 0.089 0.000 1.090 6 Q CA -1.087 54.788 55.803 0.120 0.000 0.809 6 Q CB 2.526 31.360 28.738 0.161 0.000 1.362 6 Q HN 0.985 nan 8.270 nan 0.000 0.431 7 S N 0.455 116.215 115.700 0.100 0.000 2.546 7 S HA 0.673 5.142 4.470 -0.001 0.000 0.272 7 S C -2.902 171.711 174.600 0.021 0.000 1.140 7 S CA -1.280 56.944 58.200 0.039 0.000 0.920 7 S CB 2.108 65.326 63.200 0.030 0.000 1.083 7 S HN 0.352 nan 8.310 nan 0.000 0.476 8 P HA 0.426 nan 4.420 nan 0.000 0.276 8 P C 0.039 177.300 177.300 -0.064 0.000 1.261 8 P CA -0.635 62.436 63.100 -0.048 0.000 0.800 8 P CB 0.906 32.566 31.700 -0.067 0.000 1.066 9 R N 0.080 120.516 120.500 -0.107 0.000 2.210 9 R HA 0.203 4.542 4.340 -0.001 0.000 0.203 9 R C 0.244 176.402 176.300 -0.236 0.000 1.010 9 R CA 0.673 56.687 56.100 -0.143 0.000 1.008 9 R CB -0.089 30.120 30.300 -0.151 0.000 0.923 9 R HN 0.561 nan 8.270 nan 0.000 0.469 10 N N 0.741 119.283 118.700 -0.263 0.000 2.287 10 N HA 0.207 4.946 4.740 -0.001 0.000 0.289 10 N C -1.416 174.035 175.510 -0.098 0.000 1.066 10 N CA -0.562 52.329 53.050 -0.264 0.000 0.841 10 N CB 2.815 41.065 38.487 -0.395 0.000 1.599 10 N HN -0.216 nan 8.380 nan 0.000 0.476 11 K N 0.749 121.154 120.400 0.008 0.000 2.571 11 K HA 0.379 4.698 4.320 -0.001 0.000 0.252 11 K C -2.158 174.529 176.600 0.144 0.000 0.956 11 K CA -0.622 55.691 56.287 0.043 0.000 0.822 11 K CB 1.516 33.993 32.500 -0.039 0.000 1.286 11 K HN 0.238 nan 8.250 nan 0.000 0.439 12 V N 3.493 123.439 119.914 0.053 0.000 2.448 12 V HA 0.963 5.082 4.120 -0.001 0.000 0.295 12 V C -1.156 174.949 176.094 0.018 0.000 1.025 12 V CA 0.060 62.368 62.300 0.013 0.000 0.859 12 V CB 1.093 32.860 31.823 -0.094 0.000 0.988 12 V HN 0.954 nan 8.190 nan 0.000 0.431 13 A N 5.570 128.406 122.820 0.027 0.000 2.469 13 A HA 0.913 5.232 4.320 -0.001 0.000 0.299 13 A C -0.584 177.021 177.584 0.035 0.000 1.098 13 A CA -0.222 51.828 52.037 0.021 0.000 0.737 13 A CB 2.102 21.102 19.000 -0.001 0.000 1.312 13 A HN 1.895 nan 8.150 nan 0.000 0.414 14 V N -0.875 119.057 119.914 0.031 0.000 2.617 14 V HA 0.661 4.781 4.120 -0.001 0.000 0.298 14 V C 0.373 176.481 176.094 0.022 0.000 1.048 14 V CA -0.482 61.840 62.300 0.036 0.000 0.964 14 V CB 0.824 32.666 31.823 0.032 0.000 1.004 14 V HN 0.851 nan 8.190 nan 0.000 0.466 15 T N 3.777 118.348 114.554 0.029 0.000 2.933 15 T HA 0.388 4.737 4.350 -0.001 0.000 0.306 15 T C 1.386 176.088 174.700 0.003 0.000 1.045 15 T CA 1.591 63.701 62.100 0.017 0.000 1.143 15 T CB 0.270 69.153 68.868 0.025 0.000 1.003 15 T HN 2.114 nan 8.240 nan 0.000 0.540 16 G N 2.054 110.849 108.800 -0.009 0.000 2.205 16 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.261 16 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.261 16 G C 0.490 175.378 174.900 -0.020 0.000 0.980 16 G CA 0.050 45.141 45.100 -0.016 0.000 0.632 16 G HN 1.136 nan 8.290 nan 0.000 0.533 17 G N -0.430 108.358 108.800 -0.019 0.000 2.580 17 G HA2 0.539 4.498 3.960 -0.001 0.000 0.278 17 G HA3 0.539 4.498 3.960 -0.001 0.000 0.278 17 G C -0.144 174.733 174.900 -0.039 0.000 1.212 17 G CA 0.189 45.275 45.100 -0.023 0.000 0.939 17 G HN 0.551 nan 8.290 nan 0.000 0.513 18 K N -0.588 119.787 120.400 -0.041 0.000 2.182 18 K HA 0.588 4.907 4.320 -0.001 0.000 0.262 18 K C -1.219 175.341 176.600 -0.067 0.000 0.957 18 K CA -0.546 55.707 56.287 -0.056 0.000 0.842 18 K CB 1.667 34.138 32.500 -0.048 0.000 1.099 18 K HN 0.204 nan 8.250 nan 0.000 0.438 19 V N 2.561 122.418 119.914 -0.094 0.000 2.789 19 V HA 0.397 4.517 4.120 -0.001 0.000 0.311 19 V C -0.901 175.102 176.094 -0.152 0.000 1.073 19 V CA -0.786 61.443 62.300 -0.118 0.000 0.921 19 V CB 2.290 34.028 31.823 -0.143 0.000 1.009 19 V HN 0.897 nan 8.190 nan 0.000 0.426 20 T N 5.650 120.113 114.554 -0.152 0.000 2.847 20 T HA 0.596 4.945 4.350 -0.001 0.000 0.291 20 T C -0.646 173.934 174.700 -0.201 0.000 0.998 20 T CA -0.327 61.669 62.100 -0.174 0.000 0.967 20 T CB 0.812 69.614 68.868 -0.111 0.000 0.954 20 T HN 0.363 nan 8.240 nan 0.000 0.441 21 L N 2.719 123.748 121.223 -0.323 0.000 2.282 21 L HA 0.607 4.946 4.340 -0.001 0.000 0.288 21 L C 0.197 177.004 176.870 -0.106 0.000 1.033 21 L CA -0.707 53.947 54.840 -0.310 0.000 0.807 21 L CB 1.544 43.180 42.059 -0.704 0.000 1.209 21 L HN 0.551 nan 8.230 nan 0.000 0.423 22 S N 1.602 117.368 115.700 0.109 0.000 2.472 22 S HA 0.421 4.891 4.470 -0.001 0.000 0.303 22 S C -0.783 174.021 174.600 0.341 0.000 1.099 22 S CA -0.530 57.800 58.200 0.216 0.000 1.077 22 S CB 1.890 65.153 63.200 0.105 0.000 1.031 22 S HN 0.689 nan 8.310 nan 0.000 0.487 23 c N 3.261 122.068 118.600 0.345 0.000 2.379 23 c HA 0.743 5.313 4.570 -0.001 0.000 0.323 23 c C -0.599 173.561 174.090 0.116 0.000 1.262 23 c CA -0.235 56.193 56.329 0.166 0.000 1.581 23 c CB 0.827 43.306 42.510 -0.053 0.000 2.221 23 c HN 0.911 nan 8.230 nan 0.000 0.497 24 Q N 3.087 122.927 119.800 0.067 0.000 2.356 24 Q HA 0.604 4.943 4.340 -0.001 0.000 0.270 24 Q C -0.924 175.089 176.000 0.021 0.000 1.058 24 Q CA -0.084 55.749 55.803 0.049 0.000 0.802 24 Q CB 1.717 30.481 28.738 0.043 0.000 1.303 24 Q HN 0.868 nan 8.270 nan 0.000 0.444 25 Q N 0.090 119.893 119.800 0.006 0.000 2.433 25 Q HA 0.735 5.074 4.340 -0.001 0.000 0.279 25 Q C -0.565 175.401 176.000 -0.056 0.000 1.105 25 Q CA -0.620 55.166 55.803 -0.029 0.000 0.815 25 Q CB 1.797 30.516 28.738 -0.032 0.000 1.403 25 Q HN 0.598 nan 8.270 nan 0.000 0.435 26 T N -2.513 111.980 114.554 -0.101 0.000 3.170 26 T HA 0.257 4.607 4.350 -0.001 0.000 0.288 26 T C 0.096 174.685 174.700 -0.185 0.000 0.992 26 T CA -0.360 61.674 62.100 -0.110 0.000 0.909 26 T CB -0.157 68.660 68.868 -0.085 0.000 1.133 26 T HN 0.562 nan 8.240 nan 0.000 0.530 27 N N 2.505 121.027 118.700 -0.296 0.000 2.412 27 N HA 0.048 4.787 4.740 -0.001 0.000 0.184 27 N C 0.699 175.953 175.510 -0.426 0.000 1.101 27 N CA 0.355 53.092 53.050 -0.522 0.000 0.881 27 N CB -0.279 37.587 38.487 -1.036 0.000 0.969 27 N HN 0.574 nan 8.380 nan 0.000 0.459 28 N N 0.816 119.385 118.700 -0.220 0.000 2.735 28 N HA -0.222 4.517 4.740 -0.001 0.000 0.248 28 N C -1.151 174.372 175.510 0.021 0.000 1.083 28 N CA 0.540 53.541 53.050 -0.082 0.000 0.703 28 N CB -2.104 36.349 38.487 -0.057 0.000 1.005 28 N HN 0.513 nan 8.380 nan 0.000 0.550 29 H N -0.402 118.657 119.070 -0.018 0.000 2.525 29 H HA 0.217 4.772 4.556 -0.001 0.000 0.339 29 H C 1.050 176.374 175.328 -0.006 0.000 1.109 29 H CA -0.928 55.124 56.048 0.006 0.000 1.352 29 H CB 0.795 30.580 29.762 0.039 0.000 1.461 29 H HN 0.223 nan 8.280 nan 0.000 0.533 30 N N 1.892 120.664 118.700 0.120 0.000 2.270 30 N HA -0.102 4.637 4.740 -0.001 0.000 0.181 30 N C -0.386 175.122 175.510 -0.004 0.000 1.016 30 N CA 0.808 53.883 53.050 0.042 0.000 0.870 30 N CB 0.008 38.517 38.487 0.036 0.000 0.979 30 N HN 0.606 nan 8.380 nan 0.000 0.431 31 N N 0.055 118.763 118.700 0.013 0.000 2.456 31 N HA 0.420 5.159 4.740 -0.001 0.000 0.288 31 N C -0.518 174.877 175.510 -0.192 0.000 1.059 31 N CA -0.111 52.868 53.050 -0.119 0.000 0.946 31 N CB 1.782 40.266 38.487 -0.005 0.000 1.150 31 N HN -0.085 nan 8.380 nan 0.000 0.479 32 M N 1.793 121.070 119.600 -0.539 0.000 2.550 32 M HA 0.469 4.949 4.480 -0.001 0.000 0.292 32 M C -1.657 174.285 176.300 -0.596 0.000 1.221 32 M CA -0.702 54.372 55.300 -0.376 0.000 0.873 32 M CB 1.965 34.381 32.600 -0.306 0.000 1.727 32 M HN 0.489 nan 8.290 nan 0.000 0.459 33 Y N -0.762 119.564 120.300 0.043 0.000 2.553 33 Y HA 0.514 5.063 4.550 -0.001 0.000 0.347 33 Y C -1.494 174.388 175.900 -0.029 0.000 1.019 33 Y CA -1.047 57.092 58.100 0.066 0.000 1.032 33 Y CB 1.497 39.798 38.460 -0.265 0.000 1.284 33 Y HN 0.654 nan 8.280 nan 0.000 0.466 34 W N 2.335 123.750 121.300 0.192 0.000 2.554 34 W HA 0.625 5.284 4.660 -0.001 0.000 0.324 34 W C -1.489 175.049 176.519 0.032 0.000 1.018 34 W CA -0.472 56.933 57.345 0.100 0.000 1.243 34 W CB 1.223 30.634 29.460 -0.082 0.000 1.345 34 W HN 0.424 nan 8.180 nan 0.000 0.441 35 Y N 1.754 122.385 120.300 0.551 0.000 2.659 35 Y HA 0.700 5.249 4.550 -0.001 0.000 0.333 35 Y C 0.138 176.220 175.900 0.304 0.000 1.064 35 Y CA -1.588 56.741 58.100 0.381 0.000 1.141 35 Y CB 1.771 40.466 38.460 0.393 0.000 1.316 35 Y HN 0.320 nan 8.280 nan 0.000 0.509 36 R N 0.562 121.236 120.500 0.291 0.000 2.698 36 R HA 0.719 5.059 4.340 -0.001 0.000 0.275 36 R C -1.882 174.459 176.300 0.070 0.000 1.001 36 R CA -1.123 54.930 56.100 -0.079 0.000 0.896 36 R CB 2.210 32.220 30.300 -0.483 0.000 1.218 36 R HN 0.630 nan 8.270 nan 0.000 0.462 37 Q N 1.478 121.307 119.800 0.049 0.000 2.323 37 Q HA 0.359 4.699 4.340 -0.001 0.000 0.271 37 Q C -1.690 174.326 176.000 0.027 0.000 1.048 37 Q CA -0.566 55.291 55.803 0.091 0.000 0.792 37 Q CB 2.376 31.231 28.738 0.195 0.000 1.280 37 Q HN 0.691 nan 8.270 nan 0.000 0.441 38 D N 3.021 123.438 120.400 0.028 0.000 2.505 38 D HA 0.204 4.844 4.640 -0.001 0.000 0.249 38 D C -0.548 175.678 176.300 -0.123 0.000 1.082 38 D CA -0.353 53.625 54.000 -0.036 0.000 0.839 38 D CB 1.764 42.562 40.800 -0.002 0.000 1.317 38 D HN 0.830 nan 8.370 nan 0.000 0.497 39 T N -0.906 113.562 114.554 -0.144 0.000 2.723 39 T HA 0.079 4.428 4.350 -0.001 0.000 0.260 39 T C 1.405 175.956 174.700 -0.249 0.000 1.019 39 T CA 0.508 62.519 62.100 -0.148 0.000 1.155 39 T CB 0.334 69.135 68.868 -0.112 0.000 1.024 39 T HN 0.782 nan 8.240 nan 0.000 0.491 40 G N 2.638 111.391 108.800 -0.078 0.000 2.302 40 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.263 40 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.263 40 G C 0.138 175.165 174.900 0.212 0.000 0.995 40 G CA 0.748 45.868 45.100 0.033 0.000 0.622 40 G HN 1.130 nan 8.290 nan 0.000 0.538 41 H N 0.254 119.327 119.070 0.004 0.000 2.517 41 H HA 0.541 5.096 4.556 -0.001 0.000 0.346 41 H C 1.187 176.510 175.328 -0.008 0.000 1.222 41 H CA -0.973 55.078 56.048 0.004 0.000 1.314 41 H CB 1.139 30.911 29.762 0.017 0.000 1.609 41 H HN 0.354 nan 8.280 nan 0.000 0.571 42 G N 0.109 108.981 108.800 0.120 0.000 2.588 42 G HA2 0.273 4.232 3.960 -0.001 0.000 0.278 42 G HA3 0.273 4.232 3.960 -0.001 0.000 0.278 42 G C -0.822 174.101 174.900 0.039 0.000 1.307 42 G CA -0.595 44.530 45.100 0.041 0.000 1.016 42 G HN 0.353 nan 8.290 nan 0.000 0.503 43 L N 0.169 121.385 121.223 -0.012 0.000 2.261 43 L HA 0.493 4.832 4.340 -0.001 0.000 0.289 43 L C 0.405 177.360 176.870 0.143 0.000 1.059 43 L CA -0.254 54.585 54.840 -0.001 0.000 0.816 43 L CB 0.244 42.178 42.059 -0.208 0.000 1.191 43 L HN 0.412 nan 8.230 nan 0.000 0.431 44 R N 4.303 124.940 120.500 0.229 0.000 2.514 44 R HA 0.510 4.849 4.340 -0.001 0.000 0.301 44 R C -1.224 175.300 176.300 0.373 0.000 0.962 44 R CA -1.160 55.097 56.100 0.261 0.000 0.882 44 R CB 1.836 32.227 30.300 0.151 0.000 1.143 44 R HN 0.486 nan 8.270 nan 0.000 0.452 45 L N 4.135 125.543 121.223 0.307 0.000 2.319 45 L HA 0.236 4.575 4.340 -0.001 0.000 0.280 45 L C 0.425 177.313 176.870 0.030 0.000 1.099 45 L CA 0.550 55.446 54.840 0.093 0.000 0.828 45 L CB 0.651 42.716 42.059 0.009 0.000 1.150 45 L HN 0.723 nan 8.230 nan 0.000 0.442 46 I N 3.365 123.922 120.570 -0.022 0.000 2.681 46 I HA 0.125 4.295 4.170 -0.001 0.000 0.247 46 I C 0.241 176.191 176.117 -0.278 0.000 1.091 46 I CA 0.017 61.210 61.300 -0.177 0.000 1.442 46 I CB -0.037 37.776 38.000 -0.312 0.000 1.219 46 I HN 0.502 nan 8.210 nan 0.000 0.451 47 H N -0.774 118.388 119.070 0.153 0.000 2.980 47 H HA 0.483 5.038 4.556 -0.001 0.000 0.367 47 H C -1.590 173.991 175.328 0.421 0.000 1.206 47 H CA -0.584 55.609 56.048 0.242 0.000 1.126 47 H CB 2.367 32.250 29.762 0.201 0.000 1.838 47 H HN 0.039 nan 8.280 nan 0.000 0.552 48 Y N -1.330 119.112 120.300 0.237 0.000 2.689 48 Y HA 0.631 5.181 4.550 -0.001 0.000 0.333 48 Y C -1.032 174.585 175.900 -0.471 0.000 1.190 48 Y CA -1.061 56.941 58.100 -0.163 0.000 1.063 48 Y CB 1.510 39.713 38.460 -0.429 0.000 1.294 48 Y HN 0.478 nan 8.280 nan 0.000 0.466 49 S N 0.099 115.315 115.700 -0.807 0.000 2.572 49 S HA 0.437 4.906 4.470 -0.001 0.000 0.274 49 S C -1.338 172.921 174.600 -0.569 0.000 1.150 49 S CA -0.556 57.155 58.200 -0.814 0.000 0.944 49 S CB 0.553 63.148 63.200 -1.008 0.000 1.071 49 S HN 0.642 nan 8.310 nan 0.000 0.479 50 Y N 3.064 123.194 120.300 -0.283 0.000 2.490 50 Y HA 0.472 5.022 4.550 0.000 0.000 0.281 50 Y C 1.531 177.339 175.900 -0.153 0.000 1.174 50 Y CA 0.447 58.448 58.100 -0.166 0.000 1.295 50 Y CB 0.243 38.642 38.460 -0.101 0.000 1.062 50 Y HN 0.949 nan 8.280 nan 0.000 0.522 51 G N -1.342 107.421 108.800 -0.062 0.000 2.328 51 G HA2 0.442 4.402 3.960 -0.001 0.000 0.299 51 G HA3 0.442 4.402 3.960 -0.001 0.000 0.299 51 G C -1.299 173.550 174.900 -0.086 0.000 1.435 51 G CA -0.709 44.355 45.100 -0.059 0.000 0.865 51 G HN 0.194 nan 8.290 nan 0.000 0.601 52 A N -0.738 122.047 122.820 -0.058 0.000 2.587 52 A HA 0.550 4.870 4.320 -0.001 0.000 0.233 52 A C 1.836 179.398 177.584 -0.037 0.000 1.049 52 A CA 2.067 54.077 52.037 -0.044 0.000 0.754 52 A CB -0.277 18.709 19.000 -0.023 0.000 0.977 52 A HN 2.906 nan 8.150 nan 0.000 0.509 53 G N 0.660 109.442 108.800 -0.030 0.000 2.143 53 G HA2 0.044 4.003 3.960 -0.001 0.000 0.248 53 G HA3 0.044 4.003 3.960 -0.001 0.000 0.248 53 G C 0.261 175.140 174.900 -0.035 0.000 0.991 53 G CA 0.966 46.052 45.100 -0.024 0.000 0.689 53 G HN 2.644 nan 8.290 nan 0.000 0.522 54 S N -1.748 113.915 115.700 -0.061 0.000 2.567 54 S HA 0.894 5.363 4.470 -0.001 0.000 0.270 54 S C -0.697 173.813 174.600 -0.150 0.000 1.152 54 S CA 0.575 58.726 58.200 -0.082 0.000 0.835 54 S CB 2.553 65.716 63.200 -0.062 0.000 1.115 54 S HN 1.955 nan 8.310 nan 0.000 0.459 55 T N -1.062 113.393 114.554 -0.166 0.000 2.843 55 T HA 0.804 5.153 4.350 -0.001 0.000 0.302 55 T C -1.917 172.598 174.700 -0.308 0.000 1.232 55 T CA -0.772 61.188 62.100 -0.235 0.000 1.009 55 T CB 2.072 70.900 68.868 -0.067 0.000 1.254 55 T HN 0.647 nan 8.240 nan 0.000 0.504 56 E N 0.887 120.793 120.200 -0.489 0.000 2.266 56 E HA 0.391 4.740 4.350 -0.001 0.000 0.268 56 E C -0.856 175.620 176.600 -0.205 0.000 0.879 56 E CA -0.919 55.140 56.400 -0.569 0.000 0.762 56 E CB 2.479 31.328 29.700 -1.418 0.000 1.199 56 E HN 0.590 nan 8.360 nan 0.000 0.422 57 K N 1.000 121.413 120.400 0.022 0.000 2.368 57 K HA 0.285 4.604 4.320 -0.001 0.000 0.282 57 K C 0.690 177.388 176.600 0.164 0.000 1.035 57 K CA -0.002 56.399 56.287 0.190 0.000 0.973 57 K CB 0.879 33.462 32.500 0.139 0.000 0.957 57 K HN 0.610 nan 8.250 nan 0.000 0.474 58 G N 1.618 110.480 108.800 0.104 0.000 2.783 58 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.182 58 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.182 58 G C 0.233 175.184 174.900 0.085 0.000 1.516 58 G CA -0.173 45.030 45.100 0.171 0.000 1.079 58 G HN 0.579 nan 8.290 nan 0.000 0.573 59 D N -0.313 120.125 120.400 0.062 0.000 2.271 59 D HA 0.002 4.642 4.640 -0.001 0.000 0.206 59 D C 1.323 177.650 176.300 0.046 0.000 0.967 59 D CA 0.743 54.779 54.000 0.060 0.000 0.867 59 D CB 0.358 41.200 40.800 0.070 0.000 0.960 59 D HN 0.396 nan 8.370 nan 0.000 0.509 60 I N -2.047 118.539 120.570 0.026 0.000 2.956 60 I HA 0.305 4.475 4.170 -0.001 0.000 0.311 60 I C -2.228 173.905 176.117 0.027 0.000 1.436 60 I CA -1.592 59.737 61.300 0.048 0.000 0.872 60 I CB 1.821 39.870 38.000 0.082 0.000 2.099 60 I HN -0.339 nan 8.210 nan 0.000 0.624 61 P HA -0.031 nan 4.420 nan 0.000 0.222 61 P C -0.109 177.293 177.300 0.169 0.000 1.153 61 P CA 0.596 63.636 63.100 -0.101 0.000 0.798 61 P CB 0.043 31.665 31.700 -0.131 0.000 0.796 62 D N 1.340 121.826 120.400 0.143 0.000 2.586 62 D HA 0.270 4.910 4.640 -0.001 0.000 0.234 62 D C 1.419 177.770 176.300 0.085 0.000 1.132 62 D CA 1.871 55.941 54.000 0.116 0.000 0.860 62 D CB -0.236 40.610 40.800 0.075 0.000 1.159 62 D HN 0.301 nan 8.370 nan 0.000 0.490 66 K N 1.316 121.814 120.400 0.162 0.000 2.340 66 K HA 0.985 5.305 4.320 -0.001 0.000 0.244 66 K C -1.105 175.376 176.600 -0.198 0.000 0.973 66 K CA -1.123 55.137 56.287 -0.045 0.000 0.828 66 K CB 2.558 35.028 32.500 -0.050 0.000 1.226 66 K HN 0.691 nan 8.250 nan 0.000 0.437 67 A N 0.474 123.087 122.820 -0.344 0.000 2.515 67 A HA 0.723 5.043 4.320 -0.001 0.000 0.296 67 A C -1.386 176.156 177.584 -0.070 0.000 1.094 67 A CA -0.624 51.258 52.037 -0.258 0.000 0.718 67 A CB 2.006 20.825 19.000 -0.302 0.000 1.307 67 A HN 0.465 nan 8.150 nan 0.000 0.408 68 S N -0.395 115.343 115.700 0.063 0.000 2.546 68 S HA 0.663 5.133 4.470 -0.001 0.000 0.272 68 S C -1.122 173.654 174.600 0.293 0.000 1.140 68 S CA -0.526 57.746 58.200 0.121 0.000 0.920 68 S CB 1.506 64.730 63.200 0.040 0.000 1.083 68 S HN 0.939 nan 8.310 nan 0.000 0.476 69 R N 4.679 125.294 120.500 0.191 0.000 2.587 69 R HA 0.457 4.797 4.340 -0.001 0.000 0.283 69 R C -1.866 174.472 176.300 0.063 0.000 1.472 69 R CA -1.993 54.194 56.100 0.145 0.000 1.578 69 R CB 0.723 31.000 30.300 -0.038 0.000 1.130 69 R HN 0.489 nan 8.270 nan 0.000 0.602 70 P HA -0.107 nan 4.420 nan 0.000 0.221 70 P C -0.426 176.890 177.300 0.027 0.000 1.145 70 P CA 0.938 64.063 63.100 0.041 0.000 0.795 70 P CB 0.396 32.123 31.700 0.045 0.000 0.775 71 S N -3.007 112.711 115.700 0.030 0.000 2.703 71 S HA 0.237 4.707 4.470 -0.001 0.000 0.273 71 S C 0.823 175.426 174.600 0.004 0.000 1.178 71 S CA -0.568 57.640 58.200 0.013 0.000 0.838 71 S CB 1.234 64.443 63.200 0.016 0.000 1.178 71 S HN -0.126 nan 8.310 nan 0.000 0.494 72 Q N 0.591 120.389 119.800 -0.004 0.000 2.084 72 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 72 Q C 1.412 177.410 176.000 -0.003 0.000 0.978 72 Q CA 2.540 58.336 55.803 -0.012 0.000 0.844 72 Q CB -0.393 28.340 28.738 -0.008 0.000 0.898 72 Q HN 0.761 nan 8.270 nan 0.000 0.426 73 E N 0.109 120.313 120.200 0.007 0.000 2.152 73 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 73 E C 0.143 176.770 176.600 0.046 0.000 0.983 73 E CA 0.617 57.026 56.400 0.014 0.000 0.818 73 E CB 0.067 29.772 29.700 0.009 0.000 0.758 73 E HN 0.410 nan 8.360 nan 0.000 0.467 74 Q N -0.430 119.413 119.800 0.072 0.000 2.306 74 Q HA 0.446 4.786 4.340 -0.001 0.000 0.265 74 Q C -1.511 174.633 176.000 0.241 0.000 1.022 74 Q CA -0.756 55.126 55.803 0.132 0.000 0.853 74 Q CB 0.986 29.790 28.738 0.109 0.000 1.327 74 Q HN 0.077 nan 8.270 nan 0.000 0.449 75 F N 1.720 121.723 119.950 0.088 0.000 2.653 75 F HA 0.460 4.987 4.527 -0.000 0.000 0.327 75 F C -1.579 174.442 175.800 0.369 0.000 1.195 75 F CA -0.631 57.457 58.000 0.147 0.000 0.993 75 F CB 1.783 40.820 39.000 0.062 0.000 1.259 75 F HN 0.478 nan 8.300 nan 0.000 0.478 76 S N 5.537 121.333 115.700 0.160 0.000 2.549 76 S HA 0.738 5.207 4.470 -0.001 0.000 0.297 76 S C -1.366 173.016 174.600 -0.363 0.000 1.115 76 S CA -0.606 57.587 58.200 -0.012 0.000 1.059 76 S CB 2.006 65.200 63.200 -0.011 0.000 1.046 76 S HN 0.590 nan 8.310 nan 0.000 0.506 77 L N 3.471 124.316 121.223 -0.630 0.000 2.319 77 L HA 0.639 4.979 4.340 -0.001 0.000 0.281 77 L C -1.635 174.974 176.870 -0.436 0.000 1.005 77 L CA -0.388 53.995 54.840 -0.761 0.000 0.828 77 L CB 0.531 41.696 42.059 -1.490 0.000 1.227 77 L HN 0.511 nan 8.230 nan 0.000 0.415 78 I N 5.831 126.262 120.570 -0.232 0.000 2.412 78 I HA 0.430 4.599 4.170 -0.001 0.000 0.296 78 I C -0.879 175.187 176.117 -0.085 0.000 0.987 78 I CA -0.390 60.818 61.300 -0.152 0.000 1.180 78 I CB 1.657 39.591 38.000 -0.110 0.000 1.340 78 I HN 0.330 nan 8.210 nan 0.000 0.455 79 L N 6.176 127.329 121.223 -0.116 0.000 2.324 79 L HA 0.409 4.749 4.340 -0.001 0.000 0.274 79 L C 1.243 178.046 176.870 -0.112 0.000 1.012 79 L CA -0.053 54.706 54.840 -0.134 0.000 0.859 79 L CB 0.903 42.858 42.059 -0.174 0.000 1.224 79 L HN 0.505 nan 8.230 nan 0.000 0.429 80 E N 2.766 122.910 120.200 -0.093 0.000 2.110 80 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 80 E C 0.182 176.742 176.600 -0.067 0.000 0.988 80 E CA 1.250 57.608 56.400 -0.070 0.000 0.804 80 E CB 0.242 29.909 29.700 -0.054 0.000 0.745 80 E HN 0.425 nan 8.360 nan 0.000 0.458 81 L N 0.952 122.126 121.223 -0.081 0.000 2.470 81 L HA 0.367 4.706 4.340 -0.001 0.000 0.253 81 L C -0.394 176.427 176.870 -0.080 0.000 1.163 81 L CA -0.749 54.051 54.840 -0.067 0.000 0.932 81 L CB 1.492 43.519 42.059 -0.054 0.000 1.213 81 L HN -0.150 nan 8.230 nan 0.000 0.485 82 A N 1.495 124.271 122.820 -0.074 0.000 2.565 82 A HA 0.423 4.743 4.320 -0.001 0.000 0.237 82 A C 0.631 178.191 177.584 -0.040 0.000 1.053 82 A CA 0.592 52.587 52.037 -0.069 0.000 0.755 82 A CB 0.003 18.974 19.000 -0.048 0.000 0.980 82 A HN 0.610 nan 8.150 nan 0.000 0.506 83 T N -0.048 114.485 114.554 -0.034 0.000 2.907 83 T HA 0.632 4.982 4.350 -0.001 0.000 0.292 83 T C -2.397 172.323 174.700 0.032 0.000 1.043 83 T CA -1.754 60.344 62.100 -0.003 0.000 1.003 83 T CB 1.885 70.745 68.868 -0.013 0.000 1.084 83 T HN 0.201 nan 8.240 nan 0.000 0.483 84 P HA -0.133 nan 4.420 nan 0.000 0.217 84 P C 1.772 179.128 177.300 0.094 0.000 1.148 84 P CA 1.395 64.547 63.100 0.086 0.000 0.828 84 P CB -0.046 31.710 31.700 0.094 0.000 0.783 85 S N -1.058 114.689 115.700 0.077 0.000 2.507 85 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 85 S C 1.662 176.334 174.600 0.120 0.000 0.988 85 S CA 0.819 59.073 58.200 0.090 0.000 0.944 85 S CB -1.017 62.226 63.200 0.072 0.000 0.762 85 S HN 0.280 nan 8.310 nan 0.000 0.526 86 Q N 1.023 120.895 119.800 0.120 0.000 2.403 86 Q HA 0.147 4.487 4.340 -0.001 0.000 0.203 86 Q C -0.245 175.923 176.000 0.279 0.000 0.932 86 Q CA 0.109 56.042 55.803 0.216 0.000 0.945 86 Q CB 0.052 28.858 28.738 0.113 0.000 1.045 86 Q HN 0.424 nan 8.270 nan 0.000 0.511 87 T N 0.962 115.629 114.554 0.187 0.000 2.853 87 T HA 0.248 4.598 4.350 -0.001 0.000 0.298 87 T C -0.059 174.732 174.700 0.152 0.000 0.978 87 T CA 0.217 62.424 62.100 0.178 0.000 1.152 87 T CB 0.814 69.767 68.868 0.142 0.000 0.914 87 T HN 0.131 nan 8.240 nan 0.000 0.539 88 S N 2.144 117.931 115.700 0.146 0.000 2.655 88 S HA 0.388 4.857 4.470 -0.001 0.000 0.263 88 S C -1.882 172.690 174.600 -0.046 0.000 1.091 88 S CA -0.795 57.396 58.200 -0.015 0.000 0.865 88 S CB 0.477 63.560 63.200 -0.195 0.000 1.146 88 S HN 0.402 nan 8.310 nan 0.000 0.482 89 V N 2.839 122.659 119.914 -0.157 0.000 2.357 89 V HA 0.519 4.639 4.120 -0.001 0.000 0.284 89 V C -1.335 174.582 176.094 -0.295 0.000 1.018 89 V CA -0.370 61.828 62.300 -0.169 0.000 0.841 89 V CB 0.649 32.386 31.823 -0.143 0.000 0.991 89 V HN 0.723 nan 8.190 nan 0.000 0.437 90 Y N 4.544 124.733 120.300 -0.185 0.000 2.320 90 Y HA 0.630 5.179 4.550 -0.001 0.000 0.334 90 Y C -0.231 175.622 175.900 -0.078 0.000 1.055 90 Y CA -0.587 57.522 58.100 0.014 0.000 1.143 90 Y CB 1.197 39.702 38.460 0.074 0.000 1.193 90 Y HN 0.494 nan 8.280 nan 0.000 0.477 91 F N 1.926 122.216 119.950 0.566 0.000 2.482 91 F HA 0.504 5.031 4.527 -0.001 0.000 0.331 91 F C -0.040 175.943 175.800 0.304 0.000 1.115 91 F CA -0.950 57.313 58.000 0.438 0.000 0.955 91 F CB 1.242 40.486 39.000 0.407 0.000 1.136 91 F HN 0.464 nan 8.300 nan 0.000 0.452 92 c N 2.916 121.553 118.600 0.062 0.000 2.399 92 c HA 0.982 5.551 4.570 -0.001 0.000 0.348 92 c C -0.402 173.614 174.090 -0.124 0.000 1.183 92 c CA -0.103 55.940 56.329 -0.477 0.000 2.023 92 c CB 0.255 42.215 42.510 -0.917 0.000 2.361 92 c HN 1.015 nan 8.230 nan 0.000 0.521 93 A N 2.643 125.373 122.820 -0.150 0.000 2.604 93 A HA 0.785 5.104 4.320 -0.001 0.000 0.295 93 A C -0.655 176.996 177.584 0.112 0.000 1.067 93 A CA 0.024 51.964 52.037 -0.161 0.000 0.683 93 A CB 1.228 19.789 19.000 -0.731 0.000 1.281 93 A HN 1.722 nan 8.150 nan 0.000 0.407 94 S N 0.135 115.943 115.700 0.181 0.000 2.568 94 S HA 0.911 5.380 4.470 -0.001 0.000 0.302 94 S C -0.087 174.768 174.600 0.426 0.000 1.082 94 S CA -0.093 58.301 58.200 0.323 0.000 1.009 94 S CB 1.841 65.219 63.200 0.298 0.000 1.069 94 S HN 2.227 nan 8.310 nan 0.000 0.500 95 G N 0.174 109.194 108.800 0.368 0.000 2.719 95 G HA2 0.646 4.605 3.960 -0.001 0.000 0.298 95 G HA3 0.646 4.605 3.960 -0.001 0.000 0.298 95 G C -0.148 174.568 174.900 -0.306 0.000 1.433 95 G CA -0.446 44.716 45.100 0.104 0.000 1.034 95 G HN 1.014 nan 8.290 nan 0.000 0.517 96 G N -0.343 108.054 108.800 -0.672 0.000 2.535 96 G HA2 0.692 4.651 3.960 -0.001 0.000 0.303 96 G HA3 0.692 4.651 3.960 -0.001 0.000 0.303 96 G C 1.047 175.849 174.900 -0.163 0.000 1.237 96 G CA 0.404 45.171 45.100 -0.555 0.000 0.986 96 G HN 1.920 nan 8.290 nan 0.000 0.494 97 G N -0.687 108.065 108.800 -0.080 0.000 2.634 97 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.309 97 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.309 97 G C 1.490 176.382 174.900 -0.013 0.000 1.265 97 G CA 2.369 47.450 45.100 -0.032 0.000 0.998 97 G HN 1.650 nan 8.290 nan 0.000 0.551 98 R N 0.311 120.806 120.500 -0.008 0.000 2.240 98 R HA 0.535 4.874 4.340 -0.001 0.000 0.203 98 R C 2.866 179.193 176.300 0.046 0.000 1.011 98 R CA 1.780 57.887 56.100 0.011 0.000 1.007 98 R CB -0.777 29.519 30.300 -0.007 0.000 0.911 98 R HN 2.846 nan 8.270 nan 0.000 0.468 99 G N 0.471 109.284 108.800 0.022 0.000 2.140 99 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.211 99 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.211 99 G C 0.406 175.224 174.900 -0.138 0.000 1.013 99 G CA 0.674 45.798 45.100 0.041 0.000 0.705 99 G HN 1.407 nan 8.290 nan 0.000 0.508 100 S N -1.133 114.481 115.700 -0.143 0.000 2.634 100 S HA 0.559 5.028 4.470 -0.001 0.000 0.261 100 S C 1.194 175.658 174.600 -0.227 0.000 1.271 100 S CA 0.093 58.158 58.200 -0.225 0.000 0.985 100 S CB 0.792 63.925 63.200 -0.112 0.000 0.968 100 S HN 0.271 nan 8.310 nan 0.000 0.568 101 Y N 0.837 121.082 120.300 -0.092 0.000 2.224 101 Y HA 0.104 4.653 4.550 -0.000 0.000 0.289 101 Y C 2.014 177.848 175.900 -0.110 0.000 1.146 101 Y CA 0.727 58.773 58.100 -0.089 0.000 1.182 101 Y CB -1.304 37.112 38.460 -0.072 0.000 0.983 101 Y HN 0.841 nan 8.280 nan 0.000 0.524 106 Q N 0.158 119.877 119.800 -0.135 0.000 2.215 106 Q HA 0.602 4.942 4.340 -0.001 0.000 0.256 106 Q C -1.004 174.838 176.000 -0.262 0.000 0.972 106 Q CA -0.402 55.340 55.803 -0.103 0.000 0.889 106 Q CB 1.520 30.148 28.738 -0.183 0.000 1.281 106 Q HN -0.037 nan 8.270 nan 0.000 0.456 107 F N 1.179 121.152 119.950 0.037 0.000 2.553 107 F HA 0.377 4.903 4.527 -0.001 0.000 0.335 107 F C -0.816 175.003 175.800 0.032 0.000 1.148 107 F CA -0.596 57.473 58.000 0.115 0.000 0.963 107 F CB 0.882 39.961 39.000 0.131 0.000 1.217 107 F HN 0.407 nan 8.300 nan 0.000 0.441 108 F N 1.367 121.400 119.950 0.138 0.000 2.380 108 F HA 0.596 5.122 4.527 -0.001 0.000 0.325 108 F C 1.167 177.060 175.800 0.155 0.000 1.136 108 F CA -0.360 57.714 58.000 0.123 0.000 1.171 108 F CB 0.691 39.694 39.000 0.004 0.000 1.230 108 F HN 0.476 nan 8.300 nan 0.000 0.554 109 G N 1.003 110.010 108.800 0.346 0.000 2.557 109 G HA2 0.347 4.307 3.960 -0.001 0.000 0.292 109 G HA3 0.347 4.307 3.960 -0.001 0.000 0.292 109 G C -1.911 173.182 174.900 0.321 0.000 1.237 109 G CA -1.033 44.213 45.100 0.244 0.000 0.978 109 G HN 0.465 nan 8.290 nan 0.000 0.498 110 P HA 0.132 nan 4.420 nan 0.000 0.229 110 P C 0.836 178.251 177.300 0.192 0.000 1.160 110 P CA 1.271 64.492 63.100 0.201 0.000 0.777 110 P CB 0.229 31.996 31.700 0.111 0.000 0.814 111 G N -1.110 107.731 108.800 0.070 0.000 2.663 111 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.686 111 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.686 111 G C -1.066 173.709 174.900 -0.208 0.000 1.246 111 G CA -0.730 44.149 45.100 -0.369 0.000 0.795 111 G HN 0.157 nan 8.290 nan 0.000 0.627 112 T N 1.752 116.169 114.554 -0.230 0.000 2.881 112 T HA 0.622 4.971 4.350 -0.001 0.000 0.290 112 T C 0.150 174.758 174.700 -0.153 0.000 1.000 112 T CA -0.766 61.259 62.100 -0.125 0.000 0.978 112 T CB 1.254 70.117 68.868 -0.008 0.000 0.997 112 T HN 0.659 nan 8.240 nan 0.000 0.443 113 R N 2.384 122.726 120.500 -0.265 0.000 2.207 113 R HA 0.546 4.886 4.340 -0.001 0.000 0.334 113 R C -0.990 175.108 176.300 -0.337 0.000 1.013 113 R CA -0.849 55.025 56.100 -0.376 0.000 0.858 113 R CB 0.962 30.816 30.300 -0.743 0.000 1.094 113 R HN 0.298 nan 8.270 nan 0.000 0.457 114 L N 1.890 123.073 121.223 -0.066 0.000 2.356 114 L HA 0.463 4.802 4.340 -0.001 0.000 0.277 114 L C -0.961 175.989 176.870 0.134 0.000 0.996 114 L CA 0.093 54.959 54.840 0.043 0.000 0.822 114 L CB 2.371 44.459 42.059 0.049 0.000 1.256 114 L HN 0.455 nan 8.230 nan 0.000 0.413 115 T N 4.475 119.135 114.554 0.177 0.000 2.841 115 T HA 0.684 5.034 4.350 -0.001 0.000 0.285 115 T C -0.768 173.990 174.700 0.096 0.000 0.991 115 T CA -0.391 61.799 62.100 0.150 0.000 0.966 115 T CB 1.631 70.583 68.868 0.140 0.000 0.962 115 T HN 0.380 nan 8.240 nan 0.000 0.438 116 V N 2.170 122.144 119.914 0.100 0.000 2.769 116 V HA 0.704 4.823 4.120 -0.001 0.000 0.312 116 V C 1.258 177.418 176.094 0.110 0.000 1.058 116 V CA -0.405 61.945 62.300 0.084 0.000 0.952 116 V CB 1.461 33.326 31.823 0.069 0.000 1.019 116 V HN 1.069 nan 8.190 nan 0.000 0.445 117 E N 1.563 121.828 120.200 0.108 0.000 2.102 117 E HA 0.061 4.411 4.350 -0.001 0.000 0.190 117 E C 0.478 177.105 176.600 0.045 0.000 0.971 117 E CA 1.175 57.615 56.400 0.067 0.000 0.821 117 E CB 0.056 29.793 29.700 0.062 0.000 0.777 117 E HN 0.944 nan 8.360 nan 0.000 0.460 118 D N -2.244 118.187 120.400 0.051 0.000 2.623 118 D HA 0.201 4.841 4.640 -0.001 0.000 0.241 118 D C 0.148 176.495 176.300 0.079 0.000 1.241 118 D CA -0.580 53.441 54.000 0.035 0.000 0.788 118 D CB 0.938 41.729 40.800 -0.014 0.000 1.413 118 D HN 0.117 nan 8.370 nan 0.000 0.429 119 L N 0.217 121.504 121.223 0.107 0.000 2.599 119 L HA 0.062 4.402 4.340 -0.001 0.000 0.230 119 L C 2.772 179.866 176.870 0.373 0.000 1.141 119 L CA 0.642 55.620 54.840 0.231 0.000 0.877 119 L CB -0.619 41.612 42.059 0.288 0.000 1.009 119 L HN 0.601 nan 8.230 nan 0.000 0.447 120 R N 0.425 121.034 120.500 0.182 0.000 2.357 120 R HA -0.110 4.230 4.340 -0.001 0.000 0.202 120 R C 1.702 178.135 176.300 0.222 0.000 1.047 120 R CA 1.136 57.358 56.100 0.203 0.000 1.034 120 R CB -1.127 29.137 30.300 -0.061 0.000 0.875 120 R HN 0.587 nan 8.270 nan 0.000 0.473 121 Q N -0.512 119.389 119.800 0.168 0.000 2.339 121 Q HA 0.157 4.497 4.340 -0.001 0.000 0.205 121 Q C 0.464 176.653 176.000 0.314 0.000 0.925 121 Q CA 0.155 56.011 55.803 0.089 0.000 0.898 121 Q CB 0.263 28.985 28.738 -0.027 0.000 1.013 121 Q HN 0.380 nan 8.270 nan 0.000 0.504 122 V N 2.693 122.829 119.914 0.371 0.000 2.584 122 V HA -0.041 4.078 4.120 -0.001 0.000 0.303 122 V C 0.057 176.311 176.094 0.267 0.000 1.035 122 V CA 0.750 63.267 62.300 0.361 0.000 1.172 122 V CB 0.219 32.183 31.823 0.235 0.000 0.896 122 V HN 0.222 nan 8.190 nan 0.000 0.486 123 T N 7.481 122.213 114.554 0.296 0.000 2.971 123 T HA 0.413 4.762 4.350 -0.001 0.000 0.304 123 T C -2.692 171.780 174.700 -0.379 0.000 1.038 123 T CA -1.016 61.108 62.100 0.040 0.000 1.007 123 T CB 2.274 71.186 68.868 0.073 0.000 1.055 123 T HN 0.482 nan 8.240 nan 0.000 0.451 124 P HA 0.271 nan 4.420 nan 0.000 0.272 124 P C -2.687 174.241 177.300 -0.619 0.000 1.240 124 P CA -1.235 61.211 63.100 -1.089 0.000 0.791 124 P CB -0.123 31.291 31.700 -0.477 0.000 0.978 125 P HA 0.308 nan 4.420 nan 0.000 0.280 125 P C -0.901 176.347 177.300 -0.086 0.000 1.272 125 P CA -0.532 62.487 63.100 -0.135 0.000 0.819 125 P CB 1.071 32.672 31.700 -0.165 0.000 1.122 126 K N 0.707 121.112 120.400 0.009 0.000 2.307 126 K HA 0.465 4.784 4.320 -0.001 0.000 0.263 126 K C -1.327 175.259 176.600 -0.023 0.000 0.973 126 K CA -0.692 55.587 56.287 -0.013 0.000 0.846 126 K CB 0.851 33.359 32.500 0.014 0.000 1.100 126 K HN 0.173 nan 8.250 nan 0.000 0.438 127 V N 2.738 122.608 119.914 -0.073 0.000 2.555 127 V HA 0.496 4.616 4.120 -0.001 0.000 0.302 127 V C -0.714 175.288 176.094 -0.154 0.000 1.038 127 V CA -0.723 61.507 62.300 -0.118 0.000 0.887 127 V CB 1.852 33.586 31.823 -0.148 0.000 0.991 127 V HN 0.849 nan 8.190 nan 0.000 0.434 128 S N 4.170 119.722 115.700 -0.246 0.000 2.546 128 S HA 0.688 5.157 4.470 -0.001 0.000 0.274 128 S C -1.064 173.181 174.600 -0.591 0.000 1.121 128 S CA -0.552 57.410 58.200 -0.396 0.000 0.887 128 S CB 1.966 64.883 63.200 -0.472 0.000 1.094 128 S HN 0.601 nan 8.310 nan 0.000 0.474 129 L N 2.654 123.566 121.223 -0.518 0.000 2.329 129 L HA 0.667 5.006 4.340 -0.001 0.000 0.279 129 L C -1.744 174.929 176.870 -0.329 0.000 1.014 129 L CA -0.713 53.919 54.840 -0.346 0.000 0.814 129 L CB 1.062 43.081 42.059 -0.066 0.000 1.257 129 L HN 0.694 nan 8.230 nan 0.000 0.424 130 F N 1.276 121.268 119.950 0.070 0.000 2.518 130 F HA 0.391 4.917 4.527 -0.001 0.000 0.323 130 F C 0.762 176.547 175.800 -0.024 0.000 1.129 130 F CA -0.920 57.103 58.000 0.038 0.000 0.920 130 F CB 1.805 40.817 39.000 0.019 0.000 1.160 130 F HN 0.552 nan 8.300 nan 0.000 0.440 131 E N 3.956 124.283 120.200 0.211 0.000 2.404 131 E HA 0.261 4.611 4.350 -0.001 0.000 0.261 131 E C -2.540 173.956 176.600 -0.173 0.000 1.074 131 E CA -1.865 54.527 56.400 -0.013 0.000 0.917 131 E CB -0.593 nan 29.700 nan 0.000 0.965 131 E HN 0.360 nan 8.360 nan 0.000 0.433 132 P HA 0.226 nan 4.420 nan 0.000 0.267 132 P C 0.204 177.395 177.300 -0.182 0.000 1.200 132 P CA 0.511 63.372 63.100 -0.399 0.000 0.772 132 P CB 0.391 31.679 31.700 -0.687 0.000 0.855 133 S N 1.281 116.904 115.700 -0.129 0.000 2.558 133 S HA 0.248 4.718 4.470 -0.001 0.000 0.293 133 S C 1.665 176.243 174.600 -0.037 0.000 1.292 133 S CA 0.536 58.695 58.200 -0.069 0.000 1.063 133 S CB -0.198 nan 63.200 nan 0.000 0.831 133 S HN 0.603 nan 8.310 nan 0.000 0.499 134 K N 2.085 122.479 120.400 -0.009 0.000 2.034 134 K HA -0.003 4.317 4.320 -0.001 0.000 0.214 134 K C 2.565 179.172 176.600 0.011 0.000 1.051 134 K CA 2.675 58.972 56.287 0.016 0.000 0.931 134 K CB -1.582 nan 32.500 nan 0.000 0.715 134 K HN 1.422 nan 8.250 nan 0.000 0.446 135 A N 0.440 123.260 122.820 -0.001 0.000 1.873 135 A HA 0.105 4.425 4.320 -0.001 0.000 0.215 135 A C 2.555 180.136 177.584 -0.005 0.000 1.186 135 A CA 2.469 54.506 52.037 -0.000 0.000 0.616 135 A CB -1.120 nan 19.000 nan 0.000 0.823 135 A HN 0.855 nan 8.150 nan 0.000 0.442 136 E N -0.454 119.733 120.200 -0.022 0.000 2.169 136 E HA -0.183 4.166 4.350 -0.001 0.000 0.202 136 E C 2.198 178.787 176.600 -0.019 0.000 1.016 136 E CA 3.246 59.626 56.400 -0.033 0.000 0.817 136 E CB -1.860 nan 29.700 nan 0.000 0.736 136 E HN 1.359 nan 8.360 nan 0.000 0.462 137 I N 1.024 121.591 120.570 -0.005 0.000 2.099 137 I HA 0.210 4.380 4.170 -0.001 0.000 0.239 137 I C 3.026 179.174 176.117 0.051 0.000 1.066 137 I CA 2.924 64.248 61.300 0.039 0.000 1.324 137 I CB -1.727 nan 38.000 nan 0.000 1.037 137 I HN 0.737 nan 8.210 nan 0.000 0.401 138 A N 0.773 123.618 122.820 0.042 0.000 1.908 138 A HA -0.181 4.139 4.320 -0.001 0.000 0.211 138 A C 2.116 179.721 177.584 0.036 0.000 1.225 138 A CA 2.743 54.805 52.037 0.042 0.000 0.689 138 A CB -1.674 nan 19.000 nan 0.000 0.843 138 A HN 1.655 nan 8.150 nan 0.000 0.472 139 N N -0.689 118.025 118.700 0.023 0.000 2.441 139 N HA 0.389 5.129 4.740 -0.001 0.000 0.225 139 N C 0.966 176.483 175.510 0.012 0.000 1.208 139 N CA 1.475 54.536 53.050 0.018 0.000 0.847 139 N CB -0.709 nan 38.487 nan 0.000 1.121 139 N HN 0.932 nan 8.380 nan 0.000 0.479 140 K N -1.922 118.486 120.400 0.014 0.000 2.399 140 K HA 0.567 4.886 4.320 -0.001 0.000 0.196 140 K C 1.858 178.465 176.600 0.012 0.000 1.117 140 K CA 1.804 58.093 56.287 0.003 0.000 0.965 140 K CB -0.814 nan 32.500 nan 0.000 0.983 140 K HN 1.477 nan 8.250 nan 0.000 0.531 141 Q N -1.996 117.824 119.800 0.033 0.000 2.177 141 Q HA -0.159 4.181 4.340 -0.001 0.000 0.174 141 Q C 0.921 176.951 176.000 0.049 0.000 0.609 141 Q CA 3.271 59.104 55.803 0.050 0.000 1.453 141 Q CB -2.952 nan 28.738 nan 0.000 1.591 141 Q HN 1.884 nan 8.270 nan 0.000 0.818 142 K N -0.779 119.632 120.400 0.018 0.000 2.324 142 K HA 0.957 5.277 4.320 -0.001 0.000 0.253 142 K C -0.222 176.349 176.600 -0.048 0.000 0.932 142 K CA 0.020 56.301 56.287 -0.010 0.000 0.799 142 K CB 1.659 34.135 32.500 -0.040 0.000 1.154 142 K HN 1.942 nan 8.250 nan 0.000 0.425 143 A N 1.647 124.422 122.820 -0.075 0.000 2.288 143 A HA 0.757 5.077 4.320 -0.001 0.000 0.320 143 A C 0.226 177.616 177.584 -0.323 0.000 1.217 143 A CA -0.093 51.811 52.037 -0.221 0.000 0.840 143 A CB 0.328 19.204 19.000 -0.207 0.000 1.179 143 A HN 1.288 nan 8.150 nan 0.000 0.504 144 T N 1.238 115.573 114.554 -0.365 0.000 2.786 144 T HA 0.637 4.986 4.350 -0.001 0.000 0.283 144 T C -0.486 173.977 174.700 -0.396 0.000 0.992 144 T CA -0.465 61.423 62.100 -0.352 0.000 0.954 144 T CB 0.385 69.116 68.868 -0.229 0.000 0.934 144 T HN 0.415 nan 8.240 nan 0.000 0.440 145 L N 3.387 124.338 121.223 -0.454 0.000 2.307 145 L HA 0.633 4.973 4.340 -0.001 0.000 0.282 145 L C -0.406 176.421 176.870 -0.072 0.000 1.051 145 L CA -1.189 53.459 54.840 -0.321 0.000 0.804 145 L CB 1.690 43.511 42.059 -0.397 0.000 1.197 145 L HN 0.489 nan 8.230 nan 0.000 0.431 146 V N 2.489 122.465 119.914 0.103 0.000 2.384 146 V HA 0.244 4.364 4.120 -0.001 0.000 0.287 146 V C -0.280 175.937 176.094 0.205 0.000 1.020 146 V CA -0.580 61.839 62.300 0.199 0.000 0.850 146 V CB 1.711 33.650 31.823 0.194 0.000 0.987 146 V HN 0.856 nan 8.190 nan 0.000 0.436 147 c N 7.322 126.064 118.600 0.237 0.000 2.329 147 c HA 0.836 5.405 4.570 -0.001 0.000 0.329 147 c C -0.587 173.469 174.090 -0.055 0.000 1.275 147 c CA -0.492 55.805 56.329 -0.054 0.000 1.726 147 c CB 0.509 42.800 42.510 -0.366 0.000 2.291 147 c HN 0.812 nan 8.230 nan 0.000 0.514 148 L N 6.110 127.249 121.223 -0.140 0.000 2.409 148 L HA 0.834 5.173 4.340 -0.001 0.000 0.272 148 L C -0.329 176.516 176.870 -0.043 0.000 0.980 148 L CA -0.198 54.616 54.840 -0.043 0.000 0.826 148 L CB 1.518 43.587 42.059 0.016 0.000 1.268 148 L HN 0.862 nan 8.230 nan 0.000 0.407 149 A N 5.603 128.453 122.820 0.049 0.000 2.343 149 A HA 0.973 5.293 4.320 -0.001 0.000 0.316 149 A C -0.666 177.096 177.584 0.298 0.000 1.104 149 A CA -0.565 51.538 52.037 0.111 0.000 0.768 149 A CB 1.059 20.084 19.000 0.041 0.000 1.213 149 A HN 0.869 nan 8.150 nan 0.000 0.456 150 R N 0.463 121.127 120.500 0.273 0.000 2.781 150 R HA 0.759 5.098 4.340 -0.001 0.000 0.268 150 R C 0.514 176.912 176.300 0.163 0.000 1.047 150 R CA -0.361 55.864 56.100 0.208 0.000 0.925 150 R CB 0.514 30.867 30.300 0.088 0.000 1.246 150 R HN 2.066 nan 8.270 nan 0.000 0.456 151 G N -0.013 108.793 108.800 0.010 0.000 2.176 151 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.252 151 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.252 151 G C -0.415 174.532 174.900 0.078 0.000 1.024 151 G CA 0.829 45.938 45.100 0.016 0.000 0.755 151 G HN 0.657 nan 8.290 nan 0.000 0.507 152 F N -1.798 118.212 119.950 0.100 0.000 2.523 152 F HA 0.921 5.448 4.527 -0.001 0.000 0.329 152 F C -0.569 175.484 175.800 0.421 0.000 1.061 152 F CA -3.151 54.895 58.000 0.078 0.000 0.967 152 F CB 1.527 40.486 39.000 -0.069 0.000 1.218 152 F HN 0.145 nan 8.300 nan 0.000 0.480 153 F N 3.404 123.634 119.950 0.467 0.000 2.652 153 F HA 0.495 5.021 4.527 -0.001 0.000 0.320 153 F C -2.735 173.339 175.800 0.457 0.000 1.115 153 F CA -1.904 56.376 58.000 0.467 0.000 1.053 153 F CB 1.931 41.127 39.000 0.325 0.000 1.297 153 F HN 0.412 nan 8.300 nan 0.000 0.471 154 P HA 0.121 nan 4.420 nan 0.000 0.323 154 P C -0.654 176.556 177.300 -0.151 0.000 1.319 154 P CA 0.240 62.890 63.100 -0.750 0.000 0.741 154 P CB 0.642 31.849 31.700 -0.822 0.000 1.545 155 D N -2.064 118.117 120.400 -0.364 0.000 3.071 155 D HA 0.026 4.665 4.640 -0.001 0.000 0.259 155 D C -0.350 176.032 176.300 0.137 0.000 1.331 155 D CA -0.277 53.646 54.000 -0.129 0.000 0.861 155 D CB -1.663 38.630 40.800 -0.846 0.000 1.059 155 D HN 0.418 nan 8.370 nan 0.000 0.486 156 H N 0.276 119.280 119.070 -0.110 0.000 2.726 156 H HA 0.367 4.923 4.556 -0.001 0.000 0.244 156 H C 0.099 175.371 175.328 -0.093 0.000 1.669 156 H CA -0.924 55.054 56.048 -0.118 0.000 1.293 156 H CB 0.647 30.309 29.762 -0.167 0.000 1.640 156 H HN 0.154 nan 8.280 nan 0.000 0.553 157 V N -0.152 119.772 119.914 0.017 0.000 3.040 157 V HA 0.610 4.730 4.120 -0.001 0.000 0.312 157 V C -0.633 175.436 176.094 -0.041 0.000 1.115 157 V CA -1.106 61.139 62.300 -0.091 0.000 0.998 157 V CB 2.872 34.473 31.823 -0.370 0.000 1.042 157 V HN 0.422 nan 8.190 nan 0.000 0.433 158 E N 2.015 122.180 120.200 -0.058 0.000 2.292 158 E HA 0.708 5.058 4.350 -0.001 0.000 0.272 158 E C -1.361 175.200 176.600 -0.065 0.000 0.881 158 E CA -0.389 55.998 56.400 -0.023 0.000 0.754 158 E CB 2.705 32.423 29.700 0.029 0.000 1.201 158 E HN 0.879 nan 8.360 nan 0.000 0.425 159 L N 2.383 123.569 121.223 -0.061 0.000 2.356 159 L HA 0.715 5.054 4.340 -0.001 0.000 0.277 159 L C -1.148 175.658 176.870 -0.107 0.000 0.996 159 L CA -0.231 54.538 54.840 -0.118 0.000 0.822 159 L CB 1.149 43.127 42.059 -0.134 0.000 1.256 159 L HN 0.774 nan 8.230 nan 0.000 0.413 160 S N 1.923 117.548 115.700 -0.124 0.000 2.667 160 S HA 0.694 5.163 4.470 -0.001 0.000 0.292 160 S C -1.586 172.946 174.600 -0.113 0.000 1.126 160 S CA -0.778 57.382 58.200 -0.067 0.000 0.881 160 S CB 1.382 64.636 63.200 0.090 0.000 1.132 160 S HN 0.579 nan 8.310 nan 0.000 0.492 161 W N -0.112 121.134 121.300 -0.089 0.000 2.736 161 W HA 0.688 5.347 4.660 -0.001 0.000 0.335 161 W C -1.765 174.685 176.519 -0.116 0.000 1.059 161 W CA -0.229 57.114 57.345 -0.003 0.000 1.226 161 W CB 1.606 31.017 29.460 -0.082 0.000 1.416 161 W HN 0.682 nan 8.180 nan 0.000 0.505 162 W N 3.434 124.859 121.300 0.208 0.000 2.687 162 W HA 0.519 5.179 4.660 -0.001 0.000 0.328 162 W C -0.830 175.756 176.519 0.112 0.000 1.012 162 W CA -1.260 56.149 57.345 0.106 0.000 1.262 162 W CB 0.966 30.430 29.460 0.005 0.000 1.331 162 W HN 0.174 nan 8.180 nan 0.000 0.433 163 V N 1.213 121.300 119.914 0.289 0.000 2.398 163 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 163 V C 0.542 176.751 176.094 0.191 0.000 1.026 163 V CA -0.901 61.551 62.300 0.254 0.000 0.868 163 V CB 1.419 33.430 31.823 0.314 0.000 0.982 163 V HN 0.805 nan 8.190 nan 0.000 0.443 164 N N 3.381 122.152 118.700 0.119 0.000 2.741 164 N HA -0.232 4.508 4.740 -0.001 0.000 0.251 164 N C 1.159 176.778 175.510 0.182 0.000 1.112 164 N CA 1.460 54.598 53.050 0.147 0.000 0.750 164 N CB -1.368 37.214 38.487 0.159 0.000 1.119 164 N HN 2.037 nan 8.380 nan 0.000 0.561 165 G N -1.367 107.566 108.800 0.221 0.000 2.175 165 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.244 165 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.244 165 G C -0.186 174.986 174.900 0.454 0.000 0.982 165 G CA 0.739 46.014 45.100 0.291 0.000 0.641 165 G HN 0.597 nan 8.290 nan 0.000 0.527 166 K N 0.536 121.134 120.400 0.330 0.000 2.244 166 K HA 0.588 4.908 4.320 -0.001 0.000 0.260 166 K C 0.246 176.796 176.600 -0.083 0.000 0.951 166 K CA -0.056 56.341 56.287 0.183 0.000 0.826 166 K CB 1.479 34.040 32.500 0.102 0.000 1.108 166 K HN 0.557 nan 8.250 nan 0.000 0.433 167 E N 1.911 121.727 120.200 -0.640 0.000 2.413 167 E HA 0.189 4.539 4.350 -0.001 0.000 0.263 167 E C -0.880 175.478 176.600 -0.402 0.000 1.015 167 E CA -0.130 55.614 56.400 -1.093 0.000 0.916 167 E CB 0.665 29.523 29.700 -1.404 0.000 0.947 167 E HN 0.367 nan 8.360 nan 0.000 0.440 168 V N 4.389 124.119 119.914 -0.307 0.000 2.709 168 V HA 0.198 4.317 4.120 -0.001 0.000 0.308 168 V C -0.559 175.465 176.094 -0.116 0.000 1.062 168 V CA -0.667 61.567 62.300 -0.109 0.000 0.901 168 V CB 1.680 33.455 31.823 -0.079 0.000 1.003 168 V HN 0.802 nan 8.190 nan 0.000 0.425 169 H N 0.353 119.358 119.070 -0.108 0.000 2.855 169 H HA 0.242 4.798 4.556 -0.001 0.000 0.259 169 H C 1.319 176.591 175.328 -0.094 0.000 0.972 169 H CA 0.686 56.688 56.048 -0.077 0.000 1.213 169 H CB 0.792 30.515 29.762 -0.066 0.000 1.451 169 H HN 0.577 nan 8.280 nan 0.000 0.484 170 S N 0.172 115.876 115.700 0.006 0.000 2.488 170 S HA 0.356 4.825 4.470 -0.001 0.000 0.278 170 S C 1.387 175.909 174.600 -0.131 0.000 1.259 170 S CA 0.684 58.850 58.200 -0.056 0.000 1.061 170 S CB -0.111 63.052 63.200 -0.061 0.000 0.910 170 S HN 0.790 nan 8.310 nan 0.000 0.491 171 G N 3.123 111.843 108.800 -0.134 0.000 2.176 171 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.253 171 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.253 171 G C 0.104 174.854 174.900 -0.250 0.000 0.979 171 G CA 0.075 45.060 45.100 -0.191 0.000 0.641 171 G HN 0.961 nan 8.290 nan 0.000 0.530 172 V N 1.118 120.902 119.914 -0.217 0.000 2.732 172 V HA 0.635 4.754 4.120 -0.001 0.000 0.297 172 V C 0.464 176.500 176.094 -0.097 0.000 1.060 172 V CA 0.511 62.677 62.300 -0.224 0.000 1.038 172 V CB 1.739 33.478 31.823 -0.139 0.000 1.003 172 V HN 0.523 nan 8.190 nan 0.000 0.481 173 S N 2.176 117.845 115.700 -0.052 0.000 2.461 173 S HA 0.336 4.805 4.470 -0.001 0.000 0.216 173 S C -0.312 174.324 174.600 0.059 0.000 1.201 173 S CA -0.604 57.594 58.200 -0.004 0.000 1.171 173 S CB 1.235 64.417 63.200 -0.030 0.000 1.169 173 S HN 0.768 nan 8.310 nan 0.000 0.456 174 T N 2.552 117.153 114.554 0.078 0.000 2.829 174 T HA 0.303 4.653 4.350 -0.001 0.000 0.282 174 T C -0.164 174.580 174.700 0.073 0.000 0.990 174 T CA -0.738 61.421 62.100 0.099 0.000 1.028 174 T CB 0.645 69.574 68.868 0.102 0.000 0.951 174 T HN 0.397 nan 8.240 nan 0.000 0.460 175 D N 4.567 125.014 120.400 0.080 0.000 2.525 175 D HA 0.005 4.644 4.640 -0.001 0.000 0.235 175 D C -0.920 175.421 176.300 0.067 0.000 1.137 175 D CA -1.032 53.011 54.000 0.072 0.000 0.868 175 D CB 1.053 41.906 40.800 0.088 0.000 1.180 175 D HN 0.319 nan 8.370 nan 0.000 0.465 176 P HA -0.174 nan 4.420 nan 0.000 0.216 176 P C 0.268 177.603 177.300 0.057 0.000 1.150 176 P CA 1.445 64.573 63.100 0.046 0.000 0.837 176 P CB 0.383 32.103 31.700 0.032 0.000 0.786 177 Q N -1.736 118.108 119.800 0.073 0.000 2.418 177 Q HA 0.646 4.985 4.340 -0.001 0.000 0.282 177 Q C -1.403 174.678 176.000 0.134 0.000 1.044 177 Q CA -1.159 54.698 55.803 0.091 0.000 0.813 177 Q CB 1.545 30.330 28.738 0.078 0.000 1.428 177 Q HN -0.043 nan 8.270 nan 0.000 0.402 178 A N 0.963 123.888 122.820 0.174 0.000 2.520 178 A HA 0.423 4.742 4.320 -0.001 0.000 0.245 178 A C -0.361 177.406 177.584 0.305 0.000 1.072 178 A CA 0.684 52.886 52.037 0.275 0.000 0.761 178 A CB -0.700 18.503 19.000 0.340 0.000 1.004 178 A HN 0.926 nan 8.150 nan 0.000 0.499 179 Y N 1.403 121.853 120.300 0.250 0.000 2.342 179 Y HA 0.599 5.148 4.550 -0.001 0.000 0.334 179 Y C 0.281 176.238 175.900 0.096 0.000 1.067 179 Y CA -0.867 57.332 58.100 0.165 0.000 1.128 179 Y CB 0.434 38.947 38.460 0.089 0.000 1.200 179 Y HN 0.934 nan 8.280 nan 0.000 0.464 180 K N 2.321 122.692 120.400 -0.049 0.000 2.322 180 K HA 0.199 4.518 4.320 -0.001 0.000 0.283 180 K C 0.731 177.196 176.600 -0.225 0.000 1.042 180 K CA 0.583 56.654 56.287 -0.361 0.000 0.958 180 K CB 0.740 32.987 32.500 -0.421 0.000 0.984 180 K HN 0.954 nan 8.250 nan 0.000 0.473 181 E N 1.530 121.580 120.200 -0.251 0.000 2.134 181 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 181 E C 0.258 176.753 176.600 -0.174 0.000 0.937 181 E CA -0.106 56.198 56.400 -0.161 0.000 0.874 181 E CB 0.148 29.775 29.700 -0.122 0.000 0.853 181 E HN 0.499 nan 8.360 nan 0.000 0.471 190 Y N 1.304 121.355 120.300 -0.416 0.000 2.567 190 Y HA 0.785 5.334 4.550 -0.001 0.000 0.333 190 Y C 0.535 175.991 175.900 -0.740 0.000 1.106 190 Y CA -0.565 57.177 58.100 -0.597 0.000 1.157 190 Y CB 1.653 39.666 38.460 -0.745 0.000 1.277 190 Y HN 0.788 nan 8.280 nan 0.000 0.490 191 C N 2.915 122.139 119.300 -0.127 0.000 2.712 191 C HA 0.881 5.340 4.460 -0.001 0.000 0.308 191 C C -1.760 173.384 174.990 0.256 0.000 1.201 191 C CA -0.775 58.281 59.018 0.063 0.000 1.554 191 C CB 0.602 28.368 27.740 0.043 0.000 2.117 191 C HN 0.800 nan 8.230 nan 0.000 0.480 192 L N 4.797 126.211 121.223 0.318 0.000 2.543 192 L HA 0.727 5.067 4.340 -0.001 0.000 0.265 192 L C -0.301 176.666 176.870 0.161 0.000 0.945 192 L CA 0.375 55.370 54.840 0.259 0.000 0.869 192 L CB 2.139 44.386 42.059 0.313 0.000 1.294 192 L HN 0.972 nan 8.230 nan 0.000 0.405 193 S N 2.507 118.282 115.700 0.125 0.000 2.634 193 S HA 0.974 5.443 4.470 -0.001 0.000 0.296 193 S C -0.665 174.006 174.600 0.118 0.000 1.104 193 S CA -0.452 57.812 58.200 0.106 0.000 0.920 193 S CB 1.973 65.238 63.200 0.108 0.000 1.111 193 S HN 0.858 nan 8.310 nan 0.000 0.493 194 S N -0.143 115.653 115.700 0.160 0.000 2.596 194 S HA 0.809 5.278 4.470 -0.001 0.000 0.270 194 S C -1.928 172.866 174.600 0.323 0.000 1.155 194 S CA -0.853 57.501 58.200 0.256 0.000 0.827 194 S CB 1.279 64.697 63.200 0.363 0.000 1.130 194 S HN 0.812 nan 8.310 nan 0.000 0.467 195 R N 0.800 121.422 120.500 0.203 0.000 2.673 195 R HA 0.725 5.064 4.340 -0.001 0.000 0.281 195 R C -1.712 174.340 176.300 -0.414 0.000 0.991 195 R CA -0.588 55.495 56.100 -0.029 0.000 0.896 195 R CB 1.566 31.825 30.300 -0.069 0.000 1.201 195 R HN 0.470 nan 8.270 nan 0.000 0.457 196 L N 0.844 121.596 121.223 -0.784 0.000 2.372 196 L HA 0.783 5.122 4.340 -0.001 0.000 0.273 196 L C -0.646 175.837 176.870 -0.646 0.000 0.989 196 L CA -0.274 53.951 54.840 -1.026 0.000 0.841 196 L CB 1.442 42.371 42.059 -1.883 0.000 1.225 196 L HN 0.752 nan 8.230 nan 0.000 0.414 197 R N 3.914 124.146 120.500 -0.446 0.000 2.407 197 R HA 0.908 5.247 4.340 -0.001 0.000 0.303 197 R C -0.790 175.339 176.300 -0.286 0.000 0.981 197 R CA 0.094 56.000 56.100 -0.323 0.000 0.905 197 R CB 1.057 31.224 30.300 -0.222 0.000 1.099 197 R HN 1.137 nan 8.270 nan 0.000 0.459 198 V N -1.727 118.054 119.914 -0.223 0.000 3.181 198 V HA 0.777 4.896 4.120 -0.001 0.000 0.308 198 V C 0.250 176.344 176.094 -0.000 0.000 1.214 198 V CA -0.622 61.590 62.300 -0.148 0.000 1.053 198 V CB 1.950 33.690 31.823 -0.139 0.000 1.069 198 V HN 0.979 nan 8.190 nan 0.000 0.441 199 S N 0.998 116.748 115.700 0.082 0.000 2.533 199 S HA 0.438 4.908 4.470 -0.001 0.000 0.282 199 S C 1.546 176.306 174.600 0.266 0.000 1.304 199 S CA 0.204 58.498 58.200 0.157 0.000 1.063 199 S CB 0.800 64.114 63.200 0.189 0.000 0.881 199 S HN 1.933 nan 8.310 nan 0.000 0.493 200 A N 4.672 127.619 122.820 0.213 0.000 2.084 200 A HA -0.089 4.230 4.320 -0.001 0.000 0.221 200 A C 2.136 179.934 177.584 0.356 0.000 1.161 200 A CA 2.364 54.572 52.037 0.285 0.000 0.653 200 A CB -1.247 17.870 19.000 0.195 0.000 0.802 200 A HN 0.879 nan 8.150 nan 0.000 0.457 201 T N -1.443 113.288 114.554 0.296 0.000 2.857 201 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 201 T C 1.569 176.448 174.700 0.297 0.000 1.048 201 T CA 1.289 63.546 62.100 0.261 0.000 1.139 201 T CB -0.323 68.656 68.868 0.185 0.000 0.874 201 T HN 0.477 nan 8.240 nan 0.000 0.455 202 F N 0.822 120.912 119.950 0.233 0.000 2.186 202 F HA 0.021 4.548 4.527 -0.001 0.000 0.299 202 F C 2.067 178.110 175.800 0.405 0.000 1.090 202 F CA 0.825 58.986 58.000 0.267 0.000 1.307 202 F CB -0.218 38.943 39.000 0.267 0.000 1.019 202 F HN 0.316 nan 8.300 nan 0.000 0.489 203 W N 0.142 121.762 121.300 0.535 0.000 2.699 203 W HA -0.166 4.494 4.660 -0.001 0.000 0.249 203 W C 1.265 178.015 176.519 0.385 0.000 1.280 203 W CA 1.309 58.956 57.345 0.503 0.000 1.345 203 W CB -0.608 29.016 29.460 0.274 0.000 1.128 203 W HN 0.230 nan 8.180 nan 0.000 0.642 204 H N 0.331 119.412 119.070 0.020 0.000 2.575 204 H HA 0.012 4.568 4.556 -0.001 0.000 0.267 204 H C 0.129 175.372 175.328 -0.141 0.000 0.966 204 H CA -0.156 55.806 56.048 -0.144 0.000 1.165 204 H CB 0.167 29.926 29.762 -0.004 0.000 1.433 204 H HN -0.101 nan 8.280 nan 0.000 0.544 205 N N 1.509 120.196 118.700 -0.021 0.000 2.406 205 N HA 0.045 4.785 4.740 -0.001 0.000 0.251 205 N C -2.103 173.340 175.510 -0.112 0.000 1.069 205 N CA -1.999 50.976 53.050 -0.125 0.000 0.947 205 N CB 1.382 39.737 38.487 -0.220 0.000 1.111 205 N HN 0.017 nan 8.380 nan 0.000 0.497 206 P HA -0.101 nan 4.420 nan 0.000 0.229 206 P C 0.942 178.232 177.300 -0.017 0.000 1.150 206 P CA 1.083 64.146 63.100 -0.061 0.000 0.765 206 P CB 0.196 31.830 31.700 -0.111 0.000 0.783 207 R N -0.797 119.675 120.500 -0.047 0.000 2.246 207 R HA 0.055 4.394 4.340 -0.001 0.000 0.199 207 R C 0.967 177.305 176.300 0.064 0.000 0.984 207 R CA 0.677 56.778 56.100 0.001 0.000 1.015 207 R CB -1.278 28.984 30.300 -0.063 0.000 0.930 207 R HN 0.251 nan 8.270 nan 0.000 0.475 208 N N 1.230 119.884 118.700 -0.078 0.000 2.458 208 N HA 0.077 4.816 4.740 -0.001 0.000 0.270 208 N C -1.364 174.000 175.510 -0.243 0.000 1.102 208 N CA -0.048 52.860 53.050 -0.235 0.000 0.967 208 N CB 0.719 38.890 38.487 -0.526 0.000 1.078 208 N HN 0.636 nan 8.380 nan 0.000 0.471 209 H N 2.278 121.099 119.070 -0.415 0.000 2.467 209 H HA 0.322 4.878 4.556 -0.001 0.000 0.326 209 H C -0.965 174.075 175.328 -0.480 0.000 1.094 209 H CA -0.608 55.089 56.048 -0.585 0.000 1.253 209 H CB 0.638 30.048 29.762 -0.587 0.000 1.439 209 H HN 0.264 nan 8.280 nan 0.000 0.479 210 F N 3.643 123.540 119.950 -0.088 0.000 2.482 210 F HA 0.437 4.964 4.527 -0.001 0.000 0.331 210 F C 0.166 175.851 175.800 -0.191 0.000 1.115 210 F CA -0.763 57.241 58.000 0.007 0.000 0.955 210 F CB 1.614 40.778 39.000 0.273 0.000 1.136 210 F HN 0.440 nan 8.300 nan 0.000 0.452 211 R N 2.227 122.800 120.500 0.122 0.000 2.564 211 R HA 0.617 4.957 4.340 -0.001 0.000 0.284 211 R C -1.906 174.407 176.300 0.021 0.000 1.031 211 R CA -0.450 55.632 56.100 -0.029 0.000 0.904 211 R CB 1.641 31.813 30.300 -0.214 0.000 1.199 211 R HN 0.843 nan 8.270 nan 0.000 0.443 212 c N 4.493 122.969 118.600 -0.207 0.000 2.251 212 c HA 0.434 5.003 4.570 -0.001 0.000 0.323 212 c C -0.495 173.392 174.090 -0.338 0.000 1.241 212 c CA -0.371 55.636 56.329 -0.537 0.000 1.601 212 c CB 0.725 42.761 42.510 -0.789 0.000 2.251 212 c HN 0.845 nan 8.230 nan 0.000 0.488 213 Q N 3.851 123.504 119.800 -0.244 0.000 2.290 213 Q HA 0.710 5.049 4.340 -0.001 0.000 0.259 213 Q C -1.112 174.784 176.000 -0.174 0.000 0.941 213 Q CA -0.107 55.590 55.803 -0.176 0.000 0.912 213 Q CB 1.495 30.176 28.738 -0.095 0.000 1.244 213 Q HN 0.685 nan 8.270 nan 0.000 0.441 214 V N 4.324 124.132 119.914 -0.176 0.000 2.588 214 V HA 0.440 4.559 4.120 -0.001 0.000 0.304 214 V C -0.797 175.207 176.094 -0.150 0.000 1.042 214 V CA -0.813 61.384 62.300 -0.171 0.000 0.877 214 V CB 1.883 33.586 31.823 -0.200 0.000 0.996 214 V HN 0.771 nan 8.190 nan 0.000 0.425 215 Q N 3.277 122.989 119.800 -0.147 0.000 2.331 215 Q HA 0.603 4.943 4.340 -0.001 0.000 0.267 215 Q C -1.869 173.995 176.000 -0.225 0.000 1.006 215 Q CA -0.596 55.093 55.803 -0.190 0.000 0.818 215 Q CB 2.006 30.631 28.738 -0.188 0.000 1.276 215 Q HN 0.693 nan 8.270 nan 0.000 0.450 216 F N 4.190 123.895 119.950 -0.409 0.000 2.467 216 F HA 0.407 4.934 4.527 -0.001 0.000 0.336 216 F C -1.141 174.418 175.800 -0.402 0.000 1.123 216 F CA -0.616 57.163 58.000 -0.367 0.000 0.964 216 F CB 1.073 39.909 39.000 -0.273 0.000 1.136 216 F HN 0.552 nan 8.300 nan 0.000 0.447 217 H N 5.207 123.814 119.070 -0.770 0.000 2.556 217 H HA 0.426 4.981 4.556 -0.001 0.000 0.310 217 H C 0.231 174.942 175.328 -1.029 0.000 1.057 217 H CA -0.012 55.673 56.048 -0.606 0.000 1.264 217 H CB 1.416 31.016 29.762 -0.271 0.000 1.404 217 H HN 0.919 nan 8.280 nan 0.000 0.462 218 G N 2.751 111.213 108.800 -0.563 0.000 3.345 218 G HA2 0.259 4.219 3.960 -0.001 0.000 0.202 218 G HA3 0.259 4.219 3.960 -0.001 0.000 0.202 218 G C -0.258 174.549 174.900 -0.155 0.000 1.740 218 G CA -0.257 44.616 45.100 -0.378 0.000 0.806 218 G HN 0.279 nan 8.290 nan 0.000 0.718 219 L N 0.864 122.047 121.223 -0.067 0.000 2.416 219 L HA 0.581 4.920 4.340 -0.001 0.000 0.262 219 L C 0.904 177.762 176.870 -0.019 0.000 1.093 219 L CA -0.751 54.074 54.840 -0.024 0.000 0.801 219 L CB 1.420 43.481 42.059 0.004 0.000 1.191 219 L HN 0.584 nan 8.230 nan 0.000 0.459 220 S N -0.946 114.756 115.700 0.003 0.000 2.689 220 S HA 0.650 5.120 4.470 -0.001 0.000 0.306 220 S C 0.907 175.517 174.600 0.016 0.000 1.104 220 S CA 0.002 58.205 58.200 0.004 0.000 0.973 220 S CB 1.306 64.507 63.200 0.002 0.000 1.121 220 S HN 0.618 nan 8.310 nan 0.000 0.523 221 E N 0.551 120.758 120.200 0.013 0.000 2.070 221 E HA -0.140 4.209 4.350 -0.001 0.000 0.197 221 E C 2.233 178.849 176.600 0.027 0.000 1.004 221 E CA 2.534 58.946 56.400 0.019 0.000 0.805 221 E CB -2.147 nan 29.700 nan 0.000 0.744 221 E HN 1.066 nan 8.360 nan 0.000 0.451 222 E N 1.491 121.703 120.200 0.019 0.000 2.219 222 E HA -0.132 4.218 4.350 -0.001 0.000 0.198 222 E C 1.125 177.744 176.600 0.031 0.000 0.998 222 E CA 1.104 57.515 56.400 0.019 0.000 0.818 222 E CB -0.618 nan 29.700 nan 0.000 0.741 222 E HN 0.696 nan 8.360 nan 0.000 0.477 223 D N 0.015 120.441 120.400 0.043 0.000 2.341 223 D HA 0.460 5.099 4.640 -0.001 0.000 0.245 223 D C -0.027 176.331 176.300 0.096 0.000 1.106 223 D CA 0.667 54.709 54.000 0.069 0.000 0.905 223 D CB 1.360 42.211 40.800 0.085 0.000 1.202 223 D HN 0.398 nan 8.370 nan 0.000 0.426 224 K N 2.446 122.908 120.400 0.103 0.000 2.293 224 K HA 0.198 4.517 4.320 -0.001 0.000 0.267 224 K C -0.849 175.854 176.600 0.171 0.000 1.010 224 K CA -0.930 55.423 56.287 0.111 0.000 0.875 224 K CB 1.371 nan 32.500 nan 0.000 1.106 224 K HN 0.542 nan 8.250 nan 0.000 0.450 225 W N 5.292 126.596 121.300 0.007 0.000 2.478 225 W HA 0.445 5.104 4.660 -0.001 0.000 0.318 225 W C -2.420 174.103 176.519 0.007 0.000 1.062 225 W CA -2.595 54.756 57.345 0.009 0.000 1.210 225 W CB 1.416 30.885 29.460 0.015 0.000 1.325 225 W HN 0.486 nan 8.180 nan 0.000 0.496 226 P HA -0.004 nan 4.420 nan 0.000 0.247 226 P C 0.082 177.237 177.300 -0.243 0.000 1.141 226 P CA 0.870 63.695 63.100 -0.458 0.000 0.858 226 P CB -0.286 31.043 31.700 -0.618 0.000 0.804 227 E N 2.212 122.385 120.200 -0.045 0.000 2.534 227 E HA 0.294 4.644 4.350 -0.001 0.000 0.264 227 E C 1.484 178.110 176.600 0.043 0.000 0.981 227 E CA 0.454 56.885 56.400 0.051 0.000 0.948 227 E CB -0.384 nan 29.700 nan 0.000 0.934 227 E HN 0.842 nan 8.360 nan 0.000 0.459 228 G N 0.649 109.505 108.800 0.093 0.000 2.307 228 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.210 228 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.210 228 G C 0.657 175.633 174.900 0.127 0.000 1.005 228 G CA 0.382 45.529 45.100 0.077 0.000 0.634 228 G HN 1.333 nan 8.290 nan 0.000 0.496 229 S N 2.211 118.051 115.700 0.234 0.000 2.501 229 S HA 0.667 5.136 4.470 -0.001 0.000 0.301 229 S C -2.663 172.169 174.600 0.386 0.000 1.096 229 S CA -0.922 57.492 58.200 0.356 0.000 1.063 229 S CB 2.262 65.781 63.200 0.532 0.000 1.042 229 S HN 0.203 nan 8.310 nan 0.000 0.494 230 P HA 0.139 nan 4.420 nan 0.000 0.267 230 P C -0.682 176.427 177.300 -0.318 0.000 1.209 230 P CA -0.224 62.862 63.100 -0.023 0.000 0.763 230 P CB 0.306 31.985 31.700 -0.034 0.000 0.816 231 K N 5.761 125.911 120.400 -0.417 0.000 2.349 231 K HA 0.145 4.464 4.320 -0.001 0.000 0.289 231 K C -1.790 174.493 176.600 -0.528 0.000 1.064 231 K CA -1.670 54.143 56.287 -0.790 0.000 0.947 231 K CB 0.180 32.456 32.500 -0.374 0.000 1.007 231 K HN 0.342 nan 8.250 nan 0.000 0.478 232 P HA -0.019 nan 4.420 nan 0.000 0.241 232 P C -0.277 176.956 177.300 -0.112 0.000 1.760 232 P CA -0.099 62.828 63.100 -0.288 0.000 1.081 232 P CB 0.226 31.758 31.700 -0.281 0.000 1.975 233 V N 2.672 122.529 119.914 -0.095 0.000 3.170 233 V HA 0.220 4.340 4.120 -0.001 0.000 0.309 233 V C 0.702 176.805 176.094 0.016 0.000 1.071 233 V CA -0.144 62.130 62.300 -0.044 0.000 1.063 233 V CB 1.157 32.949 31.823 -0.053 0.000 1.123 233 V HN 0.339 nan 8.190 nan 0.000 0.464 234 T N 4.500 119.044 114.554 -0.015 0.000 2.870 234 T HA 0.030 4.380 4.350 -0.001 0.000 0.311 234 T C -0.342 174.357 174.700 -0.001 0.000 1.052 234 T CA 0.645 62.722 62.100 -0.039 0.000 1.131 234 T CB -0.182 68.651 68.868 -0.058 0.000 1.082 234 T HN 0.730 nan 8.240 nan 0.000 0.511 235 Q N 1.758 121.562 119.800 0.006 0.000 2.416 235 Q HA 0.371 4.711 4.340 -0.001 0.000 0.281 235 Q C -1.138 174.818 176.000 -0.073 0.000 1.067 235 Q CA -0.876 54.917 55.803 -0.016 0.000 0.809 235 Q CB 2.099 30.845 28.738 0.013 0.000 1.418 235 Q HN 0.590 nan 8.270 nan 0.000 0.411 236 N N 1.334 119.982 118.700 -0.086 0.000 2.746 236 N HA 0.408 5.148 4.740 -0.001 0.000 0.250 236 N C -0.962 174.480 175.510 -0.114 0.000 1.146 236 N CA -0.122 52.862 53.050 -0.110 0.000 0.828 236 N CB 1.094 39.514 38.487 -0.112 0.000 1.158 236 N HN 0.349 nan 8.380 nan 0.000 0.519 237 I N 0.935 121.432 120.570 -0.122 0.000 2.440 237 I HA 0.465 4.634 4.170 -0.001 0.000 0.294 237 I C 0.221 176.250 176.117 -0.146 0.000 0.995 237 I CA -0.541 60.684 61.300 -0.124 0.000 1.306 237 I CB 1.267 39.192 38.000 -0.125 0.000 1.407 237 I HN 0.373 nan 8.210 nan 0.000 0.501 238 S N 4.165 119.782 115.700 -0.138 0.000 2.540 238 S HA 0.869 5.339 4.470 -0.001 0.000 0.275 238 S C -0.907 173.616 174.600 -0.128 0.000 1.123 238 S CA -0.821 57.284 58.200 -0.157 0.000 0.907 238 S CB 1.993 65.088 63.200 -0.175 0.000 1.081 238 S HN 0.780 nan 8.310 nan 0.000 0.476 239 A N 2.084 124.816 122.820 -0.146 0.000 2.330 239 A HA 0.853 5.173 4.320 -0.001 0.000 0.327 239 A C -0.390 177.154 177.584 -0.067 0.000 1.155 239 A CA -0.648 51.327 52.037 -0.105 0.000 0.803 239 A CB 0.905 19.817 19.000 -0.146 0.000 1.208 239 A HN 0.884 nan 8.150 nan 0.000 0.477 240 E N -0.098 120.102 120.200 -0.001 0.000 2.410 240 E HA 0.826 5.176 4.350 -0.001 0.000 0.269 240 E C -0.686 175.989 176.600 0.125 0.000 0.937 240 E CA -0.739 55.686 56.400 0.041 0.000 0.793 240 E CB 2.452 32.192 29.700 0.066 0.000 1.314 240 E HN 1.124 nan 8.360 nan 0.000 0.447 241 A N 0.579 123.498 122.820 0.165 0.000 2.599 241 A HA 0.530 4.849 4.320 -0.001 0.000 0.294 241 A C -2.195 175.535 177.584 0.244 0.000 1.055 241 A CA -0.870 51.330 52.037 0.272 0.000 0.683 241 A CB 0.508 19.770 19.000 0.438 0.000 1.278 241 A HN 0.522 nan 8.150 nan 0.000 0.412 242 W N 0.622 122.087 121.300 0.274 0.000 2.509 242 W HA 0.564 5.224 4.660 -0.001 0.000 0.351 242 W C 0.979 177.492 176.519 -0.010 0.000 1.107 242 W CA 0.196 57.611 57.345 0.117 0.000 1.264 242 W CB 1.344 30.807 29.460 0.005 0.000 1.312 242 W HN 1.095 nan 8.180 nan 0.000 0.608 243 G N 1.953 110.822 108.800 0.116 0.000 2.313 243 G HA2 0.375 4.335 3.960 -0.001 0.000 0.250 243 G HA3 0.375 4.335 3.960 -0.001 0.000 0.250 243 G C -0.196 174.492 174.900 -0.352 0.000 1.281 243 G CA -0.477 44.473 45.100 -0.249 0.000 0.917 243 G HN 0.445 nan 8.290 nan 0.000 0.501 250 L N 0.000 121.290 121.223 0.112 0.000 2.949 250 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 250 L CA 0.000 54.931 54.840 0.151 0.000 0.813 250 L CB 0.000 42.194 42.059 0.225 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502