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 1ki1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 Q N 1.286 121.104 119.800 0.030 0.000 2.304 2 Q HA 0.545 4.887 4.340 0.003 0.000 0.260 2 Q C -0.665 175.382 176.000 0.077 0.000 0.965 2 Q CA -0.102 55.735 55.803 0.056 0.000 0.898 2 Q CB 1.012 29.796 28.738 0.077 0.000 1.196 2 Q HN 0.571 nan 8.270 nan 0.000 0.402 3 T N 4.283 118.876 114.554 0.067 0.000 2.762 3 T HA 0.375 4.726 4.350 0.003 0.000 0.303 3 T C -0.211 174.543 174.700 0.090 0.000 0.977 3 T CA -0.724 61.423 62.100 0.078 0.000 0.961 3 T CB -0.188 68.718 68.868 0.063 0.000 0.944 3 T HN 0.580 nan 8.240 nan 0.000 0.481 4 I N 5.518 126.150 120.570 0.104 0.000 2.421 4 I HA 0.209 4.381 4.170 0.003 0.000 0.291 4 I C 0.770 176.952 176.117 0.110 0.000 1.089 4 I CA -0.278 61.076 61.300 0.089 0.000 1.354 4 I CB 0.512 38.562 38.000 0.083 0.000 1.413 4 I HN 0.485 nan 8.210 nan 0.000 0.513 5 K N 6.997 127.444 120.400 0.078 0.000 2.338 5 K HA 0.239 4.561 4.320 0.003 0.000 0.290 5 K C -0.884 175.727 176.600 0.018 0.000 1.069 5 K CA -0.390 55.954 56.287 0.095 0.000 0.941 5 K CB 0.675 33.152 32.500 -0.039 0.000 1.023 5 K HN 0.711 nan 8.250 nan 0.000 0.477 6 C N 5.664 125.050 119.300 0.144 0.000 2.319 6 C HA 0.569 5.030 4.460 0.003 0.000 0.323 6 C C -0.829 174.250 174.990 0.149 0.000 1.277 6 C CA -0.546 58.521 59.018 0.082 0.000 1.517 6 C CB 0.141 27.979 27.740 0.163 0.000 2.206 6 C HN 0.628 nan 8.230 nan 0.000 0.486 7 V N 6.994 126.891 119.914 -0.029 0.000 2.459 7 V HA 0.453 4.575 4.120 0.003 0.000 0.295 7 V C -0.099 176.108 176.094 0.189 0.000 1.029 7 V CA -0.452 61.912 62.300 0.108 0.000 0.874 7 V CB 1.704 33.537 31.823 0.016 0.000 0.985 7 V HN 0.711 nan 8.190 nan 0.000 0.438 8 V N 6.262 126.287 119.914 0.185 0.000 2.350 8 V HA 0.541 4.663 4.120 0.003 0.000 0.276 8 V C 0.100 176.219 176.094 0.040 0.000 1.028 8 V CA -0.260 62.096 62.300 0.094 0.000 0.860 8 V CB 1.367 33.215 31.823 0.042 0.000 0.990 8 V HN 0.762 nan 8.190 nan 0.000 0.453 9 V N 2.361 122.238 119.914 -0.062 0.000 3.155 9 V HA 1.171 5.292 4.120 0.003 0.000 0.313 9 V C 0.106 175.805 176.094 -0.658 0.000 1.162 9 V CA -0.077 62.020 62.300 -0.338 0.000 1.048 9 V CB 1.648 33.288 31.823 -0.306 0.000 1.092 9 V HN 1.453 nan 8.190 nan 0.000 0.447 10 G N 0.339 108.278 108.800 -1.435 0.000 2.351 10 G HA2 0.233 4.194 3.960 0.003 0.000 0.353 10 G HA3 0.233 4.194 3.960 0.003 0.000 0.353 10 G C -1.556 172.878 174.900 -0.776 0.000 1.358 10 G CA -0.467 43.780 45.100 -1.420 0.000 0.995 10 G HN 0.991 nan 8.290 nan 0.000 0.611 11 D N -0.085 120.296 120.400 -0.032 0.000 2.390 11 D HA 0.442 5.083 4.640 0.003 0.000 0.236 11 D C 1.305 177.674 176.300 0.115 0.000 1.189 11 D CA 1.282 55.443 54.000 0.269 0.000 0.887 11 D CB 0.500 41.484 40.800 0.307 0.000 1.198 11 D HN 0.820 nan 8.370 nan 0.000 0.444 12 G N -0.583 108.307 108.800 0.150 0.000 2.491 12 G HA2 0.390 4.351 3.960 0.003 0.000 0.242 12 G HA3 0.390 4.351 3.960 0.003 0.000 0.242 12 G C 0.599 175.552 174.900 0.089 0.000 1.266 12 G CA 0.131 45.292 45.100 0.102 0.000 0.844 12 G HN 0.904 nan 8.290 nan 0.000 0.571 13 A N -0.198 122.665 122.820 0.071 0.000 2.952 13 A HA -0.186 4.136 4.320 0.003 0.000 0.252 13 A C 1.566 179.188 177.584 0.063 0.000 1.323 13 A CA 1.751 53.829 52.037 0.068 0.000 0.957 13 A CB -2.170 16.874 19.000 0.072 0.000 1.130 13 A HN 2.219 nan 8.150 nan 0.000 0.799 14 V N -3.328 116.616 119.914 0.051 0.000 3.649 14 V HA 0.572 4.694 4.120 0.003 0.000 0.275 14 V C 1.681 177.783 176.094 0.013 0.000 1.281 14 V CA 0.985 63.308 62.300 0.038 0.000 1.143 14 V CB -0.368 31.477 31.823 0.038 0.000 0.892 14 V HN 2.465 nan 8.190 nan 0.000 0.441 15 G N 1.004 109.818 108.800 0.024 0.000 2.171 15 G HA2 -0.260 3.702 3.960 0.003 0.000 0.238 15 G HA3 -0.260 3.702 3.960 0.003 0.000 0.238 15 G C 0.582 175.484 174.900 0.004 0.000 1.039 15 G CA 0.569 45.685 45.100 0.027 0.000 0.759 15 G HN 0.527 nan 8.290 nan 0.000 0.501 16 K N -0.623 119.769 120.400 -0.014 0.000 2.002 16 K HA -0.075 4.246 4.320 0.003 0.000 0.209 16 K C 2.634 179.203 176.600 -0.051 0.000 1.048 16 K CA 1.871 58.136 56.287 -0.037 0.000 0.930 16 K CB -0.337 32.135 32.500 -0.046 0.000 0.714 16 K HN 0.351 nan 8.250 nan 0.000 0.438 17 T N 1.134 115.673 114.554 -0.024 0.000 2.652 17 T HA -0.223 4.129 4.350 0.003 0.000 0.267 17 T C 2.111 176.789 174.700 -0.038 0.000 1.039 17 T CA 1.406 63.491 62.100 -0.025 0.000 1.153 17 T CB -0.602 68.288 68.868 0.037 0.000 0.863 17 T HN 0.386 nan 8.240 nan 0.000 0.428 18 C N 2.109 121.409 119.300 -0.000 0.000 2.413 18 C HA -0.055 4.407 4.460 0.003 0.000 0.276 18 C C 2.636 177.652 174.990 0.043 0.000 1.248 18 C CA 1.088 60.117 59.018 0.019 0.000 1.742 18 C CB -1.538 26.256 27.740 0.090 0.000 2.017 18 C HN 0.670 nan 8.230 nan 0.000 0.481 19 L N -0.194 121.052 121.223 0.039 0.000 2.217 19 L HA 0.121 4.463 4.340 0.003 0.000 0.211 19 L C 2.142 179.041 176.870 0.049 0.000 1.107 19 L CA 1.788 56.673 54.840 0.074 0.000 0.783 19 L CB -1.074 41.025 42.059 0.065 0.000 0.919 19 L HN 0.285 nan 8.230 nan 0.000 0.442 20 L N -0.515 120.641 121.223 -0.111 0.000 2.072 20 L HA -0.079 4.263 4.340 0.003 0.000 0.205 20 L C 2.627 179.372 176.870 -0.209 0.000 1.079 20 L CA 1.234 55.854 54.840 -0.365 0.000 0.752 20 L CB -0.341 41.072 42.059 -1.076 0.000 0.906 20 L HN 0.254 nan 8.230 nan 0.000 0.436 21 I N -1.112 119.410 120.570 -0.080 0.000 2.252 21 I HA -0.303 3.868 4.170 0.003 0.000 0.245 21 I C 2.813 178.922 176.117 -0.013 0.000 1.102 21 I CA 1.269 62.587 61.300 0.029 0.000 1.385 21 I CB -0.171 37.829 38.000 0.000 0.000 1.064 21 I HN 0.215 nan 8.210 nan 0.000 0.414 22 S N 0.021 115.734 115.700 0.021 0.000 2.368 22 S HA -0.264 4.207 4.470 0.003 0.000 0.225 22 S C 2.166 176.808 174.600 0.070 0.000 1.030 22 S CA 1.396 59.637 58.200 0.069 0.000 0.999 22 S CB -0.390 62.910 63.200 0.168 0.000 0.844 22 S HN 0.497 nan 8.310 nan 0.000 0.459 23 Y N 2.527 122.785 120.300 -0.070 0.000 2.163 23 Y HA -0.095 4.456 4.550 0.003 0.000 0.288 23 Y C 2.720 178.539 175.900 -0.135 0.000 1.136 23 Y CA 2.292 60.313 58.100 -0.132 0.000 1.147 23 Y CB -1.069 37.180 38.460 -0.352 0.000 0.987 23 Y HN 0.478 nan 8.280 nan 0.000 0.509 24 T N -3.607 110.804 114.554 -0.238 0.000 2.985 24 T HA -0.090 4.261 4.350 0.003 0.000 0.266 24 T C 1.665 176.223 174.700 -0.236 0.000 1.076 24 T CA 1.344 63.267 62.100 -0.295 0.000 1.135 24 T CB -0.975 67.759 68.868 -0.223 0.000 0.890 24 T HN 0.489 nan 8.240 nan 0.000 0.480 25 T N -1.100 113.353 114.554 -0.168 0.000 3.057 25 T HA 0.177 4.529 4.350 0.003 0.000 0.254 25 T C 1.001 175.641 174.700 -0.101 0.000 1.094 25 T CA 0.218 62.236 62.100 -0.136 0.000 1.088 25 T CB -0.294 68.502 68.868 -0.121 0.000 0.934 25 T HN 0.354 nan 8.240 nan 0.000 0.497 26 N N 0.829 119.472 118.700 -0.095 0.000 2.925 26 N HA -0.123 4.619 4.740 0.003 0.000 0.244 26 N C -0.597 174.907 175.510 -0.010 0.000 1.000 26 N CA 1.652 54.668 53.050 -0.057 0.000 0.895 26 N CB -1.098 37.353 38.487 -0.061 0.000 1.119 26 N HN 0.829 nan 8.380 nan 0.000 0.569 27 K N -0.900 119.499 120.400 -0.001 0.000 2.543 27 K HA 0.482 4.804 4.320 0.003 0.000 0.255 27 K C -0.787 175.850 176.600 0.062 0.000 0.934 27 K CA -0.823 55.485 56.287 0.036 0.000 0.810 27 K CB 0.614 33.117 32.500 0.005 0.000 1.315 27 K HN -0.068 nan 8.250 nan 0.000 0.433 28 F N 4.954 124.890 119.950 -0.022 0.000 2.538 28 F HA 0.313 4.842 4.527 0.002 0.000 0.371 28 F C -1.889 173.889 175.800 -0.036 0.000 1.087 28 F CA -1.856 56.130 58.000 -0.023 0.000 1.250 28 F CB 0.700 39.692 39.000 -0.013 0.000 1.110 28 F HN 0.515 nan 8.300 nan 0.000 0.570 29 P HA 0.036 nan 4.420 nan 0.000 0.267 29 P C -0.036 176.860 177.300 -0.673 0.000 1.328 29 P CA 0.211 62.933 63.100 -0.629 0.000 0.990 29 P CB 0.913 32.260 31.700 -0.590 0.000 1.168 30 S N 2.982 118.537 115.700 -0.242 0.000 2.356 30 S HA -0.169 4.302 4.470 0.003 0.000 0.223 30 S C 1.550 176.127 174.600 -0.038 0.000 1.032 30 S CA 1.164 59.354 58.200 -0.017 0.000 1.005 30 S CB -0.314 62.924 63.200 0.064 0.000 0.867 30 S HN 0.511 nan 8.310 nan 0.000 0.449 31 E N 0.239 120.395 120.200 -0.074 0.000 2.041 31 E HA -0.189 4.162 4.350 0.003 0.000 0.227 31 E C 0.057 176.714 176.600 0.095 0.000 1.039 31 E CA 1.783 58.189 56.400 0.009 0.000 0.904 31 E CB -0.184 29.484 29.700 -0.054 0.000 0.808 31 E HN 0.770 nan 8.360 nan 0.000 0.510 32 Y N -3.371 116.878 120.300 -0.084 0.000 2.262 32 Y HA 0.339 4.890 4.550 0.002 0.000 0.317 32 Y C -1.045 174.797 175.900 -0.097 0.000 1.230 32 Y CA -1.150 56.911 58.100 -0.065 0.000 1.166 32 Y CB 0.169 38.610 38.460 -0.030 0.000 1.254 32 Y HN -0.185 nan 8.280 nan 0.000 0.405 33 V N 5.271 125.068 119.914 -0.195 0.000 2.699 33 V HA -0.083 4.039 4.120 0.003 0.000 0.296 33 V C -1.733 174.260 176.094 -0.169 0.000 1.030 33 V CA -0.193 61.975 62.300 -0.221 0.000 1.219 33 V CB -0.615 31.160 31.823 -0.080 0.000 0.848 33 V HN 0.662 nan 8.190 nan 0.000 0.468 34 P HA 0.175 nan 4.420 nan 0.000 0.270 34 P C 0.916 178.208 177.300 -0.013 0.000 1.223 34 P CA -0.091 62.930 63.100 -0.133 0.000 0.785 34 P CB 0.440 32.050 31.700 -0.150 0.000 0.923 35 T N -2.538 112.040 114.554 0.040 0.000 3.014 35 T HA 0.155 4.506 4.350 0.003 0.000 0.250 35 T C 0.571 175.314 174.700 0.071 0.000 1.060 35 T CA 0.042 62.180 62.100 0.063 0.000 1.040 35 T CB 0.067 68.981 68.868 0.077 0.000 0.971 35 T HN 0.090 nan 8.240 nan 0.000 0.497 36 V N 2.203 122.151 119.914 0.057 0.000 2.435 36 V HA 0.615 4.736 4.120 0.003 0.000 0.290 36 V C -1.246 174.900 176.094 0.087 0.000 1.030 36 V CA -1.145 61.193 62.300 0.063 0.000 0.881 36 V CB 1.474 33.309 31.823 0.020 0.000 0.983 36 V HN 0.459 nan 8.190 nan 0.000 0.445 37 F N 3.931 123.863 119.950 -0.031 0.000 2.577 37 F HA 0.527 5.056 4.527 0.002 0.000 0.344 37 F C -0.123 175.651 175.800 -0.042 0.000 1.145 37 F CA -0.628 57.339 58.000 -0.055 0.000 0.996 37 F CB 1.014 39.991 39.000 -0.038 0.000 1.248 37 F HN 0.467 nan 8.300 nan 0.000 0.447 38 D N 4.252 124.297 120.400 -0.593 0.000 2.304 38 D HA 0.095 4.737 4.640 0.003 0.000 0.247 38 D C -0.191 175.765 176.300 -0.573 0.000 1.089 38 D CA -0.014 53.738 54.000 -0.414 0.000 0.910 38 D CB 0.761 41.390 40.800 -0.286 0.000 1.199 38 D HN 0.463 nan 8.370 nan 0.000 0.426 39 N N 1.191 119.701 118.700 -0.318 0.000 2.225 39 N HA -0.120 4.621 4.740 0.003 0.000 0.257 39 N C -0.609 174.733 175.510 -0.280 0.000 1.252 39 N CA 0.799 53.602 53.050 -0.411 0.000 0.833 39 N CB 0.059 38.230 38.487 -0.526 0.000 1.068 39 N HN 0.403 nan 8.380 nan 0.000 0.468 40 Y N -0.086 120.001 120.300 -0.355 0.000 2.433 40 Y HA 0.507 5.059 4.550 0.003 0.000 0.337 40 Y C -1.197 174.648 175.900 -0.091 0.000 1.026 40 Y CA -1.131 56.834 58.100 -0.225 0.000 1.037 40 Y CB 1.337 39.661 38.460 -0.225 0.000 1.245 40 Y HN 0.594 nan 8.280 nan 0.000 0.443 41 A N 5.244 127.749 122.820 -0.525 0.000 2.271 41 A HA 0.772 5.094 4.320 0.003 0.000 0.317 41 A C -1.481 175.789 177.584 -0.523 0.000 1.245 41 A CA -0.412 51.409 52.037 -0.360 0.000 0.857 41 A CB 0.253 19.112 19.000 -0.235 0.000 1.175 41 A HN 0.941 nan 8.150 nan 0.000 0.512 42 V N 0.699 120.470 119.914 -0.238 0.000 2.709 42 V HA 0.799 4.921 4.120 0.003 0.000 0.308 42 V C 0.079 176.157 176.094 -0.027 0.000 1.062 42 V CA -0.427 61.779 62.300 -0.156 0.000 0.901 42 V CB 1.128 32.939 31.823 -0.020 0.000 1.003 42 V HN 0.995 nan 8.190 nan 0.000 0.425 43 T N 1.084 115.621 114.554 -0.028 0.000 2.856 43 T HA 0.771 5.122 4.350 0.003 0.000 0.292 43 T C -0.332 174.401 174.700 0.056 0.000 0.980 43 T CA -0.556 61.558 62.100 0.023 0.000 1.091 43 T CB 1.390 70.256 68.868 -0.004 0.000 0.936 43 T HN 0.840 nan 8.240 nan 0.000 0.503 44 V N 3.713 123.697 119.914 0.117 0.000 2.709 44 V HA 0.514 4.636 4.120 0.003 0.000 0.308 44 V C -0.244 175.956 176.094 0.177 0.000 1.062 44 V CA -1.079 61.307 62.300 0.143 0.000 0.901 44 V CB 1.927 33.867 31.823 0.196 0.000 1.003 44 V HN 1.029 nan 8.190 nan 0.000 0.425 45 M N 5.331 125.012 119.600 0.136 0.000 2.144 45 M HA 0.605 5.087 4.480 0.003 0.000 0.356 45 M C -1.061 175.340 176.300 0.168 0.000 1.217 45 M CA 0.383 55.767 55.300 0.138 0.000 1.087 45 M CB 0.431 33.078 32.600 0.079 0.000 1.609 45 M HN 0.546 nan 8.290 nan 0.000 0.467 46 I N 4.675 125.387 120.570 0.236 0.000 2.500 46 I HA 0.376 4.547 4.170 0.003 0.000 0.286 46 I C 0.635 176.860 176.117 0.179 0.000 1.063 46 I CA -0.738 60.670 61.300 0.180 0.000 1.062 46 I CB 1.871 39.937 38.000 0.110 0.000 1.223 46 I HN 0.912 nan 8.210 nan 0.000 0.435 47 G N 4.252 113.115 108.800 0.105 0.000 2.305 47 G HA2 -0.135 3.827 3.960 0.003 0.000 0.287 47 G HA3 -0.135 3.827 3.960 0.003 0.000 0.287 47 G C 0.987 175.938 174.900 0.085 0.000 1.036 47 G CA 0.725 45.876 45.100 0.085 0.000 0.887 47 G HN 1.512 nan 8.290 nan 0.000 0.505 48 G N -1.917 106.928 108.800 0.076 0.000 2.217 48 G HA2 -0.216 3.745 3.960 0.003 0.000 0.246 48 G HA3 -0.216 3.745 3.960 0.003 0.000 0.246 48 G C 0.019 174.941 174.900 0.037 0.000 0.990 48 G CA 0.755 45.885 45.100 0.049 0.000 0.627 48 G HN 0.946 nan 8.290 nan 0.000 0.522 49 E N 1.340 121.585 120.200 0.074 0.000 2.187 49 E HA 0.440 4.792 4.350 0.003 0.000 0.268 49 E C -2.647 173.885 176.600 -0.113 0.000 0.896 49 E CA -1.742 54.628 56.400 -0.050 0.000 0.766 49 E CB 2.875 32.520 29.700 -0.092 0.000 1.142 49 E HN 0.223 nan 8.360 nan 0.000 0.408 50 P HA 0.284 nan 4.420 nan 0.000 0.285 50 P C -1.149 175.924 177.300 -0.378 0.000 1.259 50 P CA -0.208 62.803 63.100 -0.148 0.000 0.794 50 P CB 0.591 32.233 31.700 -0.096 0.000 0.940 51 Y N -0.525 119.791 120.300 0.026 0.000 2.545 51 Y HA 0.400 4.952 4.550 0.002 0.000 0.348 51 Y C 0.616 176.534 175.900 0.030 0.000 1.002 51 Y CA -0.518 57.600 58.100 0.029 0.000 1.039 51 Y CB 2.004 40.488 38.460 0.041 0.000 1.271 51 Y HN 0.151 nan 8.280 nan 0.000 0.467 52 T N 3.721 118.382 114.554 0.179 0.000 2.758 52 T HA 0.509 4.860 4.350 0.003 0.000 0.285 52 T C -0.658 174.117 174.700 0.125 0.000 0.981 52 T CA -0.553 61.611 62.100 0.106 0.000 0.965 52 T CB 0.365 69.262 68.868 0.049 0.000 0.927 52 T HN 0.348 nan 8.240 nan 0.000 0.448 53 L N 2.823 124.117 121.223 0.118 0.000 2.295 53 L HA 0.669 5.010 4.340 0.003 0.000 0.285 53 L C 0.636 177.579 176.870 0.123 0.000 1.035 53 L CA -0.656 54.271 54.840 0.145 0.000 0.806 53 L CB 1.266 43.441 42.059 0.194 0.000 1.214 53 L HN 0.780 nan 8.230 nan 0.000 0.426 54 G N 5.267 114.169 108.800 0.171 0.000 2.468 54 G HA2 0.574 4.535 3.960 0.003 0.000 0.315 54 G HA3 0.574 4.535 3.960 0.003 0.000 0.315 54 G C -0.870 174.196 174.900 0.278 0.000 1.203 54 G CA -0.433 44.776 45.100 0.182 0.000 0.962 54 G HN 0.395 nan 8.290 nan 0.000 0.476 55 L N 2.073 123.402 121.223 0.178 0.000 2.295 55 L HA 0.577 4.919 4.340 0.003 0.000 0.285 55 L C -0.848 176.126 176.870 0.173 0.000 1.035 55 L CA -0.696 54.325 54.840 0.301 0.000 0.806 55 L CB 1.417 43.707 42.059 0.385 0.000 1.214 55 L HN 0.338 nan 8.230 nan 0.000 0.426 56 F N 0.837 120.951 119.950 0.273 0.000 2.529 56 F HA 0.364 4.893 4.527 0.003 0.000 0.320 56 F C 0.081 176.008 175.800 0.212 0.000 1.118 56 F CA -0.882 57.275 58.000 0.262 0.000 0.915 56 F CB 1.706 40.811 39.000 0.176 0.000 1.161 56 F HN 0.347 nan 8.300 nan 0.000 0.445 57 D N 0.330 120.967 120.400 0.396 0.000 2.217 57 D HA 0.433 5.074 4.640 0.003 0.000 0.248 57 D C 0.446 176.888 176.300 0.237 0.000 1.008 57 D CA -0.277 53.868 54.000 0.243 0.000 0.914 57 D CB 1.730 42.685 40.800 0.258 0.000 1.182 57 D HN 0.599 nan 8.370 nan 0.000 0.451 58 T N -0.845 113.807 114.554 0.163 0.000 3.170 58 T HA 0.523 4.874 4.350 0.003 0.000 0.288 58 T C 0.626 175.403 174.700 0.128 0.000 0.992 58 T CA -0.228 61.966 62.100 0.157 0.000 0.909 58 T CB 0.026 68.988 68.868 0.156 0.000 1.133 58 T HN 0.439 nan 8.240 nan 0.000 0.530 59 A N 0.665 123.551 122.820 0.111 0.000 2.531 59 A HA 0.541 4.863 4.320 0.003 0.000 0.236 59 A C 1.758 179.422 177.584 0.133 0.000 1.062 59 A CA 0.601 52.701 52.037 0.105 0.000 0.760 59 A CB -0.948 18.107 19.000 0.091 0.000 0.995 59 A HN 1.567 nan 8.150 nan 0.000 0.501 60 G N 1.004 109.895 108.800 0.151 0.000 2.241 60 G HA2 -0.294 3.668 3.960 0.003 0.000 0.244 60 G HA3 -0.294 3.668 3.960 0.003 0.000 0.244 60 G C 0.760 175.830 174.900 0.283 0.000 0.998 60 G CA 0.800 46.015 45.100 0.191 0.000 0.621 60 G HN 0.780 nan 8.290 nan 0.000 0.519 61 Q N 0.037 119.990 119.800 0.254 0.000 2.408 61 Q HA 0.249 4.590 4.340 0.003 0.000 0.205 61 Q C 2.056 178.241 176.000 0.310 0.000 0.919 61 Q CA 0.757 56.748 55.803 0.313 0.000 0.932 61 Q CB 0.087 28.953 28.738 0.214 0.000 1.058 61 Q HN 0.637 nan 8.270 nan 0.000 0.517 62 E N 1.236 121.598 120.200 0.269 0.000 2.114 62 E HA -0.199 4.153 4.350 0.003 0.000 0.199 62 E C 0.597 177.265 176.600 0.115 0.000 1.008 62 E CA 1.366 57.953 56.400 0.312 0.000 0.810 62 E CB 0.033 29.916 29.700 0.305 0.000 0.739 62 E HN 0.264 nan 8.360 nan 0.000 0.456 63 D N -0.984 119.347 120.400 -0.116 0.000 2.395 63 D HA 0.036 4.677 4.640 0.003 0.000 0.226 63 D C -0.668 175.267 176.300 -0.610 0.000 1.146 63 D CA 0.145 53.924 54.000 -0.368 0.000 0.830 63 D CB 0.074 40.590 40.800 -0.473 0.000 0.958 63 D HN 0.274 nan 8.370 nan 0.000 0.501 64 Y N 1.296 121.627 120.300 0.052 0.000 2.749 64 Y HA 0.080 4.632 4.550 0.002 0.000 0.343 64 Y C 1.277 177.189 175.900 0.019 0.000 1.015 64 Y CA -1.069 57.050 58.100 0.030 0.000 1.270 64 Y CB 0.907 39.385 38.460 0.031 0.000 1.097 64 Y HN -0.178 nan 8.280 nan 0.000 0.571 65 D N 0.626 121.082 120.400 0.092 0.000 2.228 65 D HA -0.193 4.449 4.640 0.003 0.000 0.203 65 D C 1.270 177.606 176.300 0.061 0.000 0.988 65 D CA 1.285 55.317 54.000 0.054 0.000 0.864 65 D CB 0.331 41.139 40.800 0.014 0.000 0.928 65 D HN 0.303 nan 8.370 nan 0.000 0.469 66 R N -0.280 120.264 120.500 0.074 0.000 2.312 66 R HA 0.321 4.662 4.340 0.003 0.000 0.205 66 R C 2.258 178.565 176.300 0.011 0.000 0.904 66 R CA -0.089 56.036 56.100 0.043 0.000 1.052 66 R CB -0.217 30.111 30.300 0.047 0.000 1.014 66 R HN 0.340 nan 8.270 nan 0.000 0.503 67 L N -0.327 120.918 121.223 0.037 0.000 2.253 67 L HA 0.148 4.489 4.340 0.003 0.000 0.205 67 L C 2.278 179.112 176.870 -0.061 0.000 1.078 67 L CA 0.479 55.319 54.840 -0.001 0.000 0.805 67 L CB -0.246 41.828 42.059 0.026 0.000 0.963 67 L HN 0.018 nan 8.230 nan 0.000 0.459 68 R N 0.744 121.218 120.500 -0.044 0.000 2.096 68 R HA -0.156 4.185 4.340 0.003 0.000 0.240 68 R C -0.532 175.379 176.300 -0.649 0.000 1.139 68 R CA 1.802 57.806 56.100 -0.160 0.000 0.952 68 R CB -1.574 28.741 30.300 0.025 0.000 0.854 68 R HN 0.336 nan 8.270 nan 0.000 0.436 69 P HA -0.138 nan 4.420 nan 0.000 0.228 69 P C 0.990 177.893 177.300 -0.661 0.000 1.151 69 P CA 1.181 63.623 63.100 -1.096 0.000 0.770 69 P CB -0.122 31.092 31.700 -0.811 0.000 0.786 70 L N -0.766 120.231 121.223 -0.376 0.000 2.362 70 L HA -0.065 4.276 4.340 0.003 0.000 0.219 70 L C 2.132 178.913 176.870 -0.149 0.000 1.134 70 L CA 1.072 55.799 54.840 -0.188 0.000 0.807 70 L CB -0.799 41.198 42.059 -0.102 0.000 0.927 70 L HN -0.007 nan 8.230 nan 0.000 0.447 71 S N -1.824 113.747 115.700 -0.214 0.000 2.524 71 S HA 0.047 4.518 4.470 0.003 0.000 0.216 71 S C 1.683 176.330 174.600 0.079 0.000 0.987 71 S CA -0.002 58.164 58.200 -0.056 0.000 0.909 71 S CB 0.006 63.240 63.200 0.057 0.000 0.781 71 S HN 0.425 nan 8.310 nan 0.000 0.521 72 Y N 1.627 121.926 120.300 -0.002 0.000 2.263 72 Y HA 0.041 4.592 4.550 0.002 0.000 0.292 72 Y C -1.514 174.390 175.900 0.006 0.000 1.130 72 Y CA -0.861 57.285 58.100 0.076 0.000 1.179 72 Y CB -1.684 36.861 38.460 0.142 0.000 0.998 72 Y HN 0.135 nan 8.280 nan 0.000 0.532 73 P HA -0.099 nan 4.420 nan 0.000 0.261 73 P C -0.338 176.956 177.300 -0.011 0.000 1.173 73 P CA 1.179 64.316 63.100 0.062 0.000 0.760 73 P CB 0.252 31.971 31.700 0.032 0.000 0.783 74 Q N -1.138 118.660 119.800 -0.004 0.000 2.489 74 Q HA -0.153 4.188 4.340 0.003 0.000 0.259 74 Q C -0.244 175.699 176.000 -0.096 0.000 0.934 74 Q CA 1.120 56.902 55.803 -0.036 0.000 1.131 74 Q CB -3.270 25.447 28.738 -0.034 0.000 1.472 74 Q HN 0.452 nan 8.270 nan 0.000 0.560 75 T N 1.608 116.073 114.554 -0.148 0.000 2.901 75 T HA 0.154 4.505 4.350 0.003 0.000 0.301 75 T C 1.079 175.641 174.700 -0.230 0.000 1.012 75 T CA -0.053 61.859 62.100 -0.313 0.000 1.135 75 T CB 0.589 69.042 68.868 -0.693 0.000 0.936 75 T HN 0.049 nan 8.240 nan 0.000 0.539 76 D N 1.072 121.355 120.400 -0.195 0.000 2.355 76 D HA 0.162 4.804 4.640 0.003 0.000 0.206 76 D C 0.359 176.594 176.300 -0.107 0.000 1.010 76 D CA 0.611 54.549 54.000 -0.103 0.000 0.875 76 D CB 0.608 41.382 40.800 -0.044 0.000 0.966 76 D HN 0.377 nan 8.370 nan 0.000 0.512 77 V N -0.179 119.618 119.914 -0.195 0.000 3.000 77 V HA 0.407 4.529 4.120 0.003 0.000 0.300 77 V C -1.133 174.825 176.094 -0.226 0.000 1.251 77 V CA -1.090 61.140 62.300 -0.117 0.000 0.972 77 V CB 1.745 33.542 31.823 -0.043 0.000 1.065 77 V HN -0.190 nan 8.190 nan 0.000 0.431 78 F N 2.624 122.611 119.950 0.061 0.000 2.492 78 F HA 0.747 5.275 4.527 0.002 0.000 0.327 78 F C -0.031 175.800 175.800 0.053 0.000 1.079 78 F CA -0.790 57.234 58.000 0.039 0.000 0.967 78 F CB 2.003 41.008 39.000 0.007 0.000 1.169 78 F HN 0.275 nan 8.300 nan 0.000 0.472 79 L N 4.117 125.465 121.223 0.209 0.000 2.318 79 L HA 0.439 4.781 4.340 0.003 0.000 0.277 79 L C -1.001 175.915 176.870 0.077 0.000 1.008 79 L CA -0.826 54.060 54.840 0.077 0.000 0.846 79 L CB 1.394 43.404 42.059 -0.081 0.000 1.220 79 L HN 0.282 nan 8.230 nan 0.000 0.423 80 V N 2.691 122.680 119.914 0.125 0.000 2.353 80 V HA 0.182 4.303 4.120 0.003 0.000 0.264 80 V C 0.245 176.398 176.094 0.098 0.000 1.049 80 V CA -0.338 61.990 62.300 0.047 0.000 0.896 80 V CB 0.824 32.681 31.823 0.058 0.000 1.025 80 V HN 0.802 nan 8.190 nan 0.000 0.475 81 C N 6.051 125.340 119.300 -0.018 0.000 2.364 81 C HA 0.862 5.323 4.460 0.003 0.000 0.356 81 C C -0.126 174.955 174.990 0.150 0.000 1.201 81 C CA -0.811 58.218 59.018 0.018 0.000 2.227 81 C CB 0.280 27.971 27.740 -0.082 0.000 2.387 81 C HN 0.862 nan 8.230 nan 0.000 0.546 82 F N -0.082 119.917 119.950 0.081 0.000 2.628 82 F HA 0.604 5.133 4.527 0.002 0.000 0.309 82 F C -0.521 175.352 175.800 0.121 0.000 1.108 82 F CA -0.735 57.347 58.000 0.136 0.000 0.971 82 F CB 0.850 40.011 39.000 0.268 0.000 1.279 82 F HN 0.447 nan 8.300 nan 0.000 0.441 83 S N 2.225 117.995 115.700 0.117 0.000 2.499 83 S HA 0.328 4.799 4.470 0.003 0.000 0.275 83 S C 1.054 175.704 174.600 0.082 0.000 1.257 83 S CA -0.152 58.041 58.200 -0.011 0.000 1.050 83 S CB 0.970 64.206 63.200 0.059 0.000 0.937 83 S HN 1.522 nan 8.310 nan 0.000 0.490 84 V N 4.149 124.009 119.914 -0.090 0.000 3.330 84 V HA 0.075 4.196 4.120 0.003 0.000 0.273 84 V C 1.143 177.286 176.094 0.081 0.000 1.179 84 V CA 1.165 63.513 62.300 0.080 0.000 1.174 84 V CB -0.577 31.247 31.823 0.003 0.000 0.794 84 V HN 0.648 nan 8.190 nan 0.000 0.527 85 V N 0.223 120.177 119.914 0.067 0.000 3.427 85 V HA 0.356 4.478 4.120 0.003 0.000 0.305 85 V C 0.884 177.025 176.094 0.079 0.000 1.412 85 V CA 0.892 63.224 62.300 0.053 0.000 1.086 85 V CB 0.643 32.482 31.823 0.026 0.000 0.964 85 V HN 0.633 nan 8.190 nan 0.000 0.439 86 S N 0.469 116.248 115.700 0.132 0.000 2.653 86 S HA 0.415 4.886 4.470 0.003 0.000 0.272 86 S C -1.738 172.974 174.600 0.187 0.000 1.221 86 S CA -1.154 57.133 58.200 0.144 0.000 1.149 86 S CB 1.595 64.887 63.200 0.153 0.000 1.029 86 S HN 0.130 nan 8.310 nan 0.000 0.481 87 P HA -0.170 nan 4.420 nan 0.000 0.216 87 P C 1.821 179.228 177.300 0.178 0.000 1.153 87 P CA 1.581 64.770 63.100 0.148 0.000 0.858 87 P CB 0.017 31.771 31.700 0.091 0.000 0.789 88 S N -0.405 115.377 115.700 0.136 0.000 2.383 88 S HA -0.189 4.283 4.470 0.003 0.000 0.229 88 S C 2.103 176.796 174.600 0.154 0.000 1.030 88 S CA 1.884 60.153 58.200 0.116 0.000 1.002 88 S CB -1.748 61.507 63.200 0.092 0.000 0.829 88 S HN 0.290 nan 8.310 nan 0.000 0.467 89 S N 0.684 116.514 115.700 0.216 0.000 2.428 89 S HA -0.001 4.471 4.470 0.003 0.000 0.230 89 S C 1.564 176.352 174.600 0.313 0.000 1.014 89 S CA 0.676 59.045 58.200 0.281 0.000 0.957 89 S CB -0.898 62.483 63.200 0.303 0.000 0.784 89 S HN 0.506 nan 8.310 nan 0.000 0.499 90 F N 2.850 122.845 119.950 0.075 0.000 2.163 90 F HA 0.105 4.634 4.527 0.003 0.000 0.297 90 F C 2.416 178.125 175.800 -0.151 0.000 1.094 90 F CA 1.376 59.242 58.000 -0.223 0.000 1.290 90 F CB -0.379 38.409 39.000 -0.354 0.000 1.017 90 F HN 0.068 nan 8.300 nan 0.000 0.483 91 E N 0.405 120.567 120.200 -0.063 0.000 2.110 91 E HA -0.207 4.145 4.350 0.003 0.000 0.193 91 E C 1.975 178.488 176.600 -0.145 0.000 0.988 91 E CA 0.894 57.199 56.400 -0.159 0.000 0.804 91 E CB -0.697 28.978 29.700 -0.041 0.000 0.745 91 E HN 0.436 nan 8.360 nan 0.000 0.458 92 N N 0.647 119.329 118.700 -0.030 0.000 2.289 92 N HA -0.115 4.627 4.740 0.003 0.000 0.184 92 N C 1.909 177.423 175.510 0.006 0.000 1.016 92 N CA 0.488 53.527 53.050 -0.019 0.000 0.872 92 N CB -0.033 38.529 38.487 0.123 0.000 0.973 92 N HN 0.006 nan 8.380 nan 0.000 0.433 93 V N 2.010 121.951 119.914 0.045 0.000 2.287 93 V HA -0.270 3.851 4.120 0.003 0.000 0.248 93 V C 2.312 178.348 176.094 -0.097 0.000 1.053 93 V CA 2.133 64.464 62.300 0.051 0.000 1.027 93 V CB -0.379 31.373 31.823 -0.118 0.000 0.646 93 V HN 0.532 nan 8.190 nan 0.000 0.447 94 K N -0.779 119.496 120.400 -0.209 0.000 2.262 94 K HA 0.025 4.347 4.320 0.003 0.000 0.200 94 K C 1.747 178.245 176.600 -0.170 0.000 1.049 94 K CA 0.751 56.925 56.287 -0.189 0.000 0.979 94 K CB -0.080 32.290 32.500 -0.218 0.000 0.773 94 K HN 0.291 nan 8.250 nan 0.000 0.474 95 E N 1.307 121.400 120.200 -0.179 0.000 2.170 95 E HA -0.041 4.310 4.350 0.003 0.000 0.191 95 E C 1.487 177.949 176.600 -0.231 0.000 0.981 95 E CA 0.978 57.271 56.400 -0.178 0.000 0.830 95 E CB 0.360 29.965 29.700 -0.158 0.000 0.775 95 E HN 0.436 nan 8.360 nan 0.000 0.470 96 K N -0.704 119.506 120.400 -0.317 0.000 2.363 96 K HA 0.026 4.348 4.320 0.003 0.000 0.215 96 K C 1.910 178.197 176.600 -0.521 0.000 1.179 96 K CA -0.009 55.972 56.287 -0.511 0.000 0.856 96 K CB -0.236 31.779 32.500 -0.809 0.000 1.371 96 K HN -0.059 nan 8.250 nan 0.000 0.455 97 W N 1.466 122.693 121.300 -0.122 0.000 2.333 97 W HA -0.182 4.479 4.660 0.002 0.000 0.316 97 W C 2.031 178.373 176.519 -0.296 0.000 1.215 97 W CA 0.647 57.889 57.345 -0.173 0.000 1.278 97 W CB -0.533 28.839 29.460 -0.146 0.000 1.154 97 W HN -0.083 nan 8.180 nan 0.000 0.486 98 V N 0.746 120.577 119.914 -0.137 0.000 2.358 98 V HA -0.209 3.913 4.120 0.003 0.000 0.246 98 V C -0.567 175.384 176.094 -0.238 0.000 1.047 98 V CA 1.765 63.861 62.300 -0.339 0.000 1.035 98 V CB -2.120 29.500 31.823 -0.338 0.000 0.658 98 V HN -0.014 nan 8.190 nan 0.000 0.452 99 P HA -0.192 nan 4.420 nan 0.000 0.216 99 P C 1.694 178.940 177.300 -0.091 0.000 1.150 99 P CA 1.631 64.655 63.100 -0.127 0.000 0.837 99 P CB 0.107 31.722 31.700 -0.142 0.000 0.786 100 E N 0.091 120.236 120.200 -0.091 0.000 2.046 100 E HA -0.148 4.204 4.350 0.003 0.000 0.190 100 E C 1.897 178.529 176.600 0.053 0.000 0.982 100 E CA 1.018 57.441 56.400 0.038 0.000 0.800 100 E CB -0.507 29.240 29.700 0.078 0.000 0.756 100 E HN 0.233 nan 8.360 nan 0.000 0.449 101 I N -1.464 118.965 120.570 -0.234 0.000 2.676 101 I HA -0.052 4.120 4.170 0.003 0.000 0.259 101 I C 1.790 177.762 176.117 -0.242 0.000 1.194 101 I CA 1.006 61.994 61.300 -0.520 0.000 1.473 101 I CB -0.164 37.084 38.000 -1.253 0.000 1.096 101 I HN -0.064 nan 8.210 nan 0.000 0.443 102 T N 0.221 114.687 114.554 -0.148 0.000 2.857 102 T HA -0.160 4.191 4.350 0.003 0.000 0.266 102 T C 1.761 176.466 174.700 0.009 0.000 1.048 102 T CA 1.941 64.014 62.100 -0.044 0.000 1.139 102 T CB -0.446 68.402 68.868 -0.033 0.000 0.874 102 T HN 0.576 nan 8.240 nan 0.000 0.455 103 H N 0.957 119.973 119.070 -0.091 0.000 2.321 103 H HA -0.060 4.498 4.556 0.003 0.000 0.300 103 H C 2.190 177.427 175.328 -0.153 0.000 1.087 103 H CA 1.742 57.706 56.048 -0.140 0.000 1.319 103 H CB -0.183 29.451 29.762 -0.214 0.000 1.379 103 H HN 0.396 nan 8.280 nan 0.000 0.501 104 H N -1.711 117.342 119.070 -0.029 0.000 2.448 104 H HA 0.175 4.733 4.556 0.002 0.000 0.292 104 H C 0.350 175.693 175.328 0.026 0.000 1.035 104 H CA 1.085 57.127 56.048 -0.009 0.000 1.349 104 H CB 0.238 30.143 29.762 0.239 0.000 1.425 104 H HN 0.287 nan 8.280 nan 0.000 0.539 105 C N 3.065 122.448 119.300 0.139 0.000 3.495 105 C HA 0.162 4.624 4.460 0.003 0.000 0.201 105 C C -1.034 174.023 174.990 0.112 0.000 1.408 105 C CA -1.179 57.932 59.018 0.156 0.000 1.367 105 C CB 1.194 29.119 27.740 0.309 0.000 1.845 105 C HN 0.310 nan 8.230 nan 0.000 0.500 106 P HA -0.203 nan 4.420 nan 0.000 0.216 106 P C 0.939 178.285 177.300 0.077 0.000 1.154 106 P CA 1.765 64.897 63.100 0.053 0.000 0.865 106 P CB 0.284 31.996 31.700 0.021 0.000 0.789 107 K N -0.893 119.551 120.400 0.075 0.000 2.444 107 K HA 0.113 4.435 4.320 0.003 0.000 0.193 107 K C 0.281 176.937 176.600 0.093 0.000 1.024 107 K CA 0.197 56.527 56.287 0.071 0.000 1.077 107 K CB -0.082 32.447 32.500 0.049 0.000 0.833 107 K HN 0.121 nan 8.250 nan 0.000 0.517 108 T N 4.468 119.107 114.554 0.142 0.000 2.728 108 T HA 0.167 4.518 4.350 0.003 0.000 0.296 108 T C -2.133 172.720 174.700 0.255 0.000 0.940 108 T CA -1.398 60.811 62.100 0.182 0.000 1.013 108 T CB 1.127 70.148 68.868 0.256 0.000 0.912 108 T HN 0.101 nan 8.240 nan 0.000 0.484 109 P HA 0.365 nan 4.420 nan 0.000 0.272 109 P C -0.871 176.603 177.300 0.290 0.000 1.230 109 P CA -0.413 62.775 63.100 0.146 0.000 0.788 109 P CB 0.504 32.220 31.700 0.027 0.000 0.949 110 F N -1.011 118.997 119.950 0.096 0.000 2.654 110 F HA 0.653 5.181 4.527 0.002 0.000 0.308 110 F C -1.876 173.961 175.800 0.062 0.000 1.108 110 F CA -1.372 56.697 58.000 0.115 0.000 0.957 110 F CB 0.927 40.013 39.000 0.142 0.000 1.309 110 F HN 0.041 nan 8.300 nan 0.000 0.446 111 L N 3.092 124.429 121.223 0.190 0.000 2.330 111 L HA 0.541 4.882 4.340 0.003 0.000 0.271 111 L C -0.807 176.231 176.870 0.281 0.000 1.013 111 L CA -1.138 53.739 54.840 0.063 0.000 0.816 111 L CB 2.086 44.129 42.059 -0.025 0.000 1.287 111 L HN 0.726 nan 8.230 nan 0.000 0.435 112 L N 2.860 124.254 121.223 0.284 0.000 2.265 112 L HA 0.440 4.781 4.340 0.003 0.000 0.288 112 L C -0.922 176.159 176.870 0.351 0.000 1.058 112 L CA -0.500 54.613 54.840 0.455 0.000 0.809 112 L CB 1.457 43.850 42.059 0.558 0.000 1.179 112 L HN 0.321 nan 8.230 nan 0.000 0.429 113 V N 4.620 124.680 119.914 0.243 0.000 2.334 113 V HA 0.394 4.516 4.120 0.003 0.000 0.281 113 V C 0.719 176.710 176.094 -0.172 0.000 1.016 113 V CA -0.635 61.644 62.300 -0.036 0.000 0.832 113 V CB 1.328 33.068 31.823 -0.139 0.000 0.999 113 V HN 0.869 nan 8.190 nan 0.000 0.439 114 G N 2.851 111.471 108.800 -0.301 0.000 2.380 114 G HA2 0.478 4.440 3.960 0.003 0.000 0.262 114 G HA3 0.478 4.440 3.960 0.003 0.000 0.262 114 G C -0.160 174.469 174.900 -0.452 0.000 1.243 114 G CA 0.066 44.803 45.100 -0.604 0.000 0.865 114 G HN 0.568 nan 8.290 nan 0.000 0.513 115 T N 0.938 115.204 114.554 -0.480 0.000 2.942 115 T HA 0.395 4.746 4.350 0.003 0.000 0.289 115 T C 0.257 174.857 174.700 -0.166 0.000 1.044 115 T CA -0.245 61.704 62.100 -0.253 0.000 1.023 115 T CB 1.131 69.880 68.868 -0.198 0.000 1.123 115 T HN 0.710 nan 8.240 nan 0.000 0.512 116 Q N 0.684 120.423 119.800 -0.103 0.000 2.457 116 Q HA -0.194 4.148 4.340 0.003 0.000 0.283 116 Q C 1.199 177.157 176.000 -0.069 0.000 1.234 116 Q CA 0.607 56.368 55.803 -0.071 0.000 0.877 116 Q CB -1.792 26.922 28.738 -0.041 0.000 1.250 116 Q HN 0.799 nan 8.270 nan 0.000 0.481 117 I N -2.000 118.523 120.570 -0.079 0.000 2.454 117 I HA -0.228 3.944 4.170 0.003 0.000 0.254 117 I C 1.864 177.950 176.117 -0.052 0.000 1.156 117 I CA 1.823 63.087 61.300 -0.059 0.000 1.433 117 I CB -0.524 37.441 38.000 -0.058 0.000 1.082 117 I HN 0.223 nan 8.210 nan 0.000 0.432 118 D N 2.351 122.712 120.400 -0.066 0.000 2.221 118 D HA -0.216 4.426 4.640 0.003 0.000 0.204 118 D C 2.014 178.281 176.300 -0.054 0.000 0.982 118 D CA 1.264 55.223 54.000 -0.068 0.000 0.857 118 D CB -0.437 40.302 40.800 -0.102 0.000 0.934 118 D HN 0.518 nan 8.370 nan 0.000 0.475 119 L N -0.138 121.057 121.223 -0.047 0.000 2.509 119 L HA 0.121 4.463 4.340 0.003 0.000 0.222 119 L C 2.755 179.614 176.870 -0.019 0.000 1.123 119 L CA -0.071 54.751 54.840 -0.030 0.000 0.856 119 L CB -0.281 41.765 42.059 -0.021 0.000 0.985 119 L HN -0.082 nan 8.230 nan 0.000 0.456 120 R N 0.486 120.974 120.500 -0.021 0.000 2.200 120 R HA -0.158 4.183 4.340 0.003 0.000 0.234 120 R C 0.814 177.107 176.300 -0.012 0.000 1.127 120 R CA 1.397 57.490 56.100 -0.013 0.000 0.989 120 R CB 0.095 30.388 30.300 -0.012 0.000 0.869 120 R HN 0.310 nan 8.270 nan 0.000 0.459 121 D N -0.422 119.969 120.400 -0.015 0.000 2.398 121 D HA -0.018 4.623 4.640 0.003 0.000 0.210 121 D C -0.666 175.626 176.300 -0.012 0.000 1.094 121 D CA 0.041 54.034 54.000 -0.013 0.000 0.839 121 D CB 0.203 40.995 40.800 -0.014 0.000 0.963 121 D HN 0.198 nan 8.370 nan 0.000 0.506 122 D N 1.420 121.812 120.400 -0.013 0.000 2.342 122 D HA 0.046 4.688 4.640 0.003 0.000 0.260 122 D C -1.495 174.801 176.300 -0.005 0.000 1.278 122 D CA -1.592 52.402 54.000 -0.011 0.000 0.910 122 D CB 1.580 42.373 40.800 -0.012 0.000 1.079 122 D HN -0.157 nan 8.370 nan 0.000 0.496 123 P HA -0.287 nan 4.420 nan 0.000 0.219 123 P C 1.382 178.683 177.300 0.001 0.000 1.161 123 P CA 1.291 64.390 63.100 -0.002 0.000 0.909 123 P CB 0.073 31.772 31.700 -0.002 0.000 0.793 124 S N -2.078 113.623 115.700 0.002 0.000 2.383 124 S HA -0.168 4.303 4.470 0.003 0.000 0.229 124 S C 1.877 176.481 174.600 0.007 0.000 1.030 124 S CA 2.179 60.381 58.200 0.005 0.000 1.002 124 S CB -1.308 61.895 63.200 0.006 0.000 0.829 124 S HN 0.156 nan 8.310 nan 0.000 0.467 125 T N 2.258 116.815 114.554 0.005 0.000 2.812 125 T HA 0.129 4.480 4.350 0.003 0.000 0.264 125 T C 1.734 176.439 174.700 0.008 0.000 1.042 125 T CA 1.344 63.449 62.100 0.008 0.000 1.140 125 T CB -0.318 68.554 68.868 0.005 0.000 0.870 125 T HN 0.415 nan 8.240 nan 0.000 0.445 126 I N 1.264 121.836 120.570 0.004 0.000 2.163 126 I HA -0.182 3.989 4.170 0.003 0.000 0.243 126 I C 2.826 178.946 176.117 0.005 0.000 1.085 126 I CA 1.452 62.754 61.300 0.003 0.000 1.347 126 I CB -0.435 37.566 38.000 0.000 0.000 1.044 126 I HN 0.357 nan 8.210 nan 0.000 0.408 127 E N 1.940 122.143 120.200 0.005 0.000 2.085 127 E HA -0.268 4.084 4.350 0.003 0.000 0.194 127 E C 2.087 178.692 176.600 0.008 0.000 0.994 127 E CA 1.508 57.912 56.400 0.006 0.000 0.801 127 E CB 0.039 29.743 29.700 0.006 0.000 0.743 127 E HN 0.471 nan 8.360 nan 0.000 0.453 128 K N 0.186 120.592 120.400 0.011 0.000 2.103 128 K HA -0.046 4.275 4.320 0.003 0.000 0.204 128 K C 2.367 178.976 176.600 0.015 0.000 1.052 128 K CA 0.893 57.188 56.287 0.013 0.000 0.945 128 K CB -0.043 32.467 32.500 0.016 0.000 0.722 128 K HN 0.196 nan 8.250 nan 0.000 0.443 129 L N 0.562 121.794 121.223 0.015 0.000 2.056 129 L HA -0.158 4.184 4.340 0.003 0.000 0.207 129 L C 2.580 179.458 176.870 0.013 0.000 1.078 129 L CA 0.995 55.845 54.840 0.016 0.000 0.749 129 L CB -0.568 41.500 42.059 0.016 0.000 0.901 129 L HN 0.200 nan 8.230 nan 0.000 0.433 130 A N 0.261 123.086 122.820 0.009 0.000 1.940 130 A HA -0.251 4.071 4.320 0.003 0.000 0.219 130 A C 2.235 179.824 177.584 0.008 0.000 1.176 130 A CA 1.791 53.832 52.037 0.007 0.000 0.631 130 A CB -0.395 18.608 19.000 0.005 0.000 0.814 130 A HN 0.337 nan 8.150 nan 0.000 0.446 131 K N -0.242 120.163 120.400 0.009 0.000 2.360 131 K HA -0.043 4.278 4.320 0.003 0.000 0.201 131 K C 0.634 177.240 176.600 0.010 0.000 1.046 131 K CA 1.019 57.312 56.287 0.009 0.000 0.945 131 K CB -0.045 32.461 32.500 0.010 0.000 0.750 131 K HN 0.383 nan 8.250 nan 0.000 0.464 132 N N 0.677 119.384 118.700 0.012 0.000 2.214 132 N HA 0.056 4.797 4.740 0.003 0.000 0.214 132 N C -0.793 174.724 175.510 0.012 0.000 1.132 132 N CA 0.196 53.254 53.050 0.013 0.000 0.856 132 N CB 0.749 39.246 38.487 0.018 0.000 1.020 132 N HN 0.036 nan 8.380 nan 0.000 0.509 133 K N 0.435 120.841 120.400 0.010 0.000 3.117 133 K HA -0.217 4.104 4.320 0.003 0.000 0.269 133 K C -0.515 176.090 176.600 0.009 0.000 1.098 133 K CA 0.734 57.026 56.287 0.008 0.000 0.785 133 K CB -1.329 31.176 32.500 0.007 0.000 1.242 133 K HN 0.419 nan 8.250 nan 0.000 0.491 134 Q N -0.053 119.754 119.800 0.011 0.000 2.399 134 Q HA 0.601 4.942 4.340 0.003 0.000 0.276 134 Q C -0.838 175.166 176.000 0.008 0.000 1.098 134 Q CA -1.205 54.605 55.803 0.012 0.000 0.827 134 Q CB 2.123 30.873 28.738 0.021 0.000 1.386 134 Q HN -0.047 nan 8.270 nan 0.000 0.443 135 K N 0.534 120.935 120.400 0.002 0.000 2.433 135 K HA 0.548 4.870 4.320 0.003 0.000 0.252 135 K C -2.613 173.981 176.600 -0.010 0.000 1.015 135 K CA -1.742 54.542 56.287 -0.004 0.000 0.860 135 K CB 0.965 33.459 32.500 -0.011 0.000 1.359 135 K HN 0.329 nan 8.250 nan 0.000 0.452 136 P HA 0.212 nan 4.420 nan 0.000 0.274 136 P C -0.445 176.825 177.300 -0.051 0.000 1.237 136 P CA -0.420 62.671 63.100 -0.015 0.000 0.793 136 P CB 0.423 32.120 31.700 -0.006 0.000 0.977 137 I N 0.856 121.382 120.570 -0.072 0.000 2.556 137 I HA 0.091 4.263 4.170 0.003 0.000 0.284 137 I C 1.346 177.395 176.117 -0.113 0.000 1.114 137 I CA 0.424 61.609 61.300 -0.191 0.000 1.418 137 I CB -0.198 37.616 38.000 -0.310 0.000 1.394 137 I HN 0.308 nan 8.210 nan 0.000 0.552 138 T N 7.715 122.184 114.554 -0.141 0.000 2.928 138 T HA 0.341 4.693 4.350 0.003 0.000 0.284 138 T C -1.281 173.368 174.700 -0.084 0.000 1.008 138 T CA -1.880 60.176 62.100 -0.074 0.000 1.057 138 T CB 1.460 70.292 68.868 -0.061 0.000 1.018 138 T HN 0.435 nan 8.240 nan 0.000 0.493 139 P HA -0.085 nan 4.420 nan 0.000 0.219 139 P C 0.764 178.021 177.300 -0.071 0.000 1.146 139 P CA 1.091 64.214 63.100 0.038 0.000 0.808 139 P CB 0.367 32.179 31.700 0.186 0.000 0.779 140 E N -0.144 120.028 120.200 -0.047 0.000 2.051 140 E HA -0.105 4.247 4.350 0.003 0.000 0.192 140 E C 2.205 178.758 176.600 -0.078 0.000 0.991 140 E CA 1.746 58.120 56.400 -0.043 0.000 0.799 140 E CB -1.546 28.139 29.700 -0.025 0.000 0.748 140 E HN 0.225 nan 8.360 nan 0.000 0.449 141 T N 0.487 114.975 114.554 -0.110 0.000 2.788 141 T HA -0.146 4.205 4.350 0.003 0.000 0.268 141 T C 1.875 176.516 174.700 -0.099 0.000 1.044 141 T CA 1.312 63.349 62.100 -0.104 0.000 1.139 141 T CB -0.320 68.442 68.868 -0.177 0.000 0.867 141 T HN 0.273 nan 8.240 nan 0.000 0.454 142 A N 1.648 124.297 122.820 -0.285 0.000 1.897 142 A HA -0.070 4.251 4.320 0.003 0.000 0.215 142 A C 2.193 179.594 177.584 -0.306 0.000 1.181 142 A CA 1.328 53.136 52.037 -0.382 0.000 0.620 142 A CB -0.477 17.879 19.000 -1.073 0.000 0.821 142 A HN 0.540 nan 8.150 nan 0.000 0.443 143 E N -0.314 119.725 120.200 -0.268 0.000 2.153 143 E HA -0.213 4.139 4.350 0.003 0.000 0.194 143 E C 2.032 178.624 176.600 -0.013 0.000 0.988 143 E CA 1.360 57.725 56.400 -0.059 0.000 0.811 143 E CB -0.108 29.599 29.700 0.011 0.000 0.746 143 E HN 0.644 nan 8.360 nan 0.000 0.466 144 K N 0.776 121.165 120.400 -0.018 0.000 2.001 144 K HA -0.162 4.159 4.320 0.003 0.000 0.208 144 K C 2.187 178.794 176.600 0.012 0.000 1.048 144 K CA 0.835 57.124 56.287 0.003 0.000 0.932 144 K CB -0.119 32.385 32.500 0.007 0.000 0.715 144 K HN 0.027 nan 8.250 nan 0.000 0.437 145 L N 0.995 122.235 121.223 0.027 0.000 2.127 145 L HA -0.119 4.222 4.340 0.003 0.000 0.211 145 L C 2.088 178.972 176.870 0.023 0.000 1.089 145 L CA 1.854 56.690 54.840 -0.006 0.000 0.757 145 L CB -0.494 41.520 42.059 -0.076 0.000 0.899 145 L HN 0.249 nan 8.230 nan 0.000 0.434 146 A N -0.415 122.435 122.820 0.052 0.000 1.902 146 A HA -0.198 4.123 4.320 0.003 0.000 0.217 146 A C 2.395 180.001 177.584 0.037 0.000 1.181 146 A CA 1.698 53.785 52.037 0.084 0.000 0.623 146 A CB -0.458 18.612 19.000 0.117 0.000 0.818 146 A HN 0.501 nan 8.150 nan 0.000 0.443 147 R N -0.325 120.189 120.500 0.022 0.000 2.066 147 R HA -0.101 4.241 4.340 0.003 0.000 0.232 147 R C 1.658 177.965 176.300 0.012 0.000 1.131 147 R CA 1.440 57.544 56.100 0.008 0.000 0.955 147 R CB -0.562 29.742 30.300 0.006 0.000 0.851 147 R HN 0.433 nan 8.270 nan 0.000 0.432 148 D N 1.030 121.437 120.400 0.013 0.000 2.123 148 D HA -0.137 4.504 4.640 0.003 0.000 0.196 148 D C 1.776 178.093 176.300 0.029 0.000 0.992 148 D CA 1.174 55.180 54.000 0.009 0.000 0.833 148 D CB -0.123 40.672 40.800 -0.009 0.000 0.954 148 D HN 0.173 nan 8.370 nan 0.000 0.455 149 L N -0.348 120.912 121.223 0.063 0.000 2.591 149 L HA 0.106 4.448 4.340 0.003 0.000 0.228 149 L C 0.090 177.083 176.870 0.206 0.000 1.133 149 L CA 0.050 54.975 54.840 0.142 0.000 0.880 149 L CB -0.239 41.941 42.059 0.203 0.000 1.033 149 L HN -0.014 nan 8.230 nan 0.000 0.450 150 K N 0.195 120.641 120.400 0.077 0.000 3.372 150 K HA -0.161 4.160 4.320 0.003 0.000 0.272 150 K C 0.085 176.554 176.600 -0.220 0.000 1.037 150 K CA 0.272 56.552 56.287 -0.011 0.000 0.777 150 K CB -1.445 31.074 32.500 0.032 0.000 1.347 150 K HN 0.361 nan 8.250 nan 0.000 0.460 151 A N 0.006 122.606 122.820 -0.366 0.000 2.271 151 A HA 0.435 4.757 4.320 0.003 0.000 0.288 151 A C 1.496 178.791 177.584 -0.481 0.000 1.094 151 A CA -0.433 51.038 52.037 -0.943 0.000 0.828 151 A CB 0.854 19.560 19.000 -0.490 0.000 1.091 151 A HN 0.121 nan 8.150 nan 0.000 0.493 152 V N 0.452 120.090 119.914 -0.459 0.000 2.626 152 V HA -0.006 4.116 4.120 0.003 0.000 0.252 152 V C 0.920 176.931 176.094 -0.138 0.000 1.067 152 V CA 2.352 64.516 62.300 -0.226 0.000 1.081 152 V CB -1.663 30.055 31.823 -0.174 0.000 0.686 152 V HN 1.046 nan 8.190 nan 0.000 0.468 153 K N -1.719 118.608 120.400 -0.121 0.000 3.533 153 K HA 0.142 4.464 4.320 0.003 0.000 0.377 153 K C -1.671 174.979 176.600 0.084 0.000 1.081 153 K CA -0.829 55.450 56.287 -0.013 0.000 0.823 153 K CB 0.741 33.228 32.500 -0.022 0.000 1.496 153 K HN -0.137 nan 8.250 nan 0.000 0.480 154 Y N 1.236 121.536 120.300 0.000 0.000 2.409 154 Y HA 0.618 5.169 4.550 0.002 0.000 0.339 154 Y C -0.953 174.952 175.900 0.010 0.000 1.033 154 Y CA -0.204 57.924 58.100 0.047 0.000 1.094 154 Y CB 1.850 40.368 38.460 0.097 0.000 1.210 154 Y HN 0.677 nan 8.280 nan 0.000 0.456 155 V N 1.893 121.333 119.914 -0.791 0.000 3.114 155 V HA 0.714 4.835 4.120 0.003 0.000 0.308 155 V C -1.285 174.249 176.094 -0.934 0.000 1.168 155 V CA -1.023 60.861 62.300 -0.694 0.000 1.015 155 V CB 2.102 33.706 31.823 -0.364 0.000 1.050 155 V HN 0.840 nan 8.190 nan 0.000 0.433 156 E N 0.892 120.738 120.200 -0.590 0.000 2.369 156 E HA 0.828 5.180 4.350 0.003 0.000 0.270 156 E C -1.170 175.283 176.600 -0.243 0.000 0.909 156 E CA -0.552 55.603 56.400 -0.408 0.000 0.775 156 E CB 2.491 32.041 29.700 -0.249 0.000 1.270 156 E HN 1.262 nan 8.360 nan 0.000 0.445 157 C N -0.822 118.364 119.300 -0.189 0.000 3.306 157 C HA 0.809 5.271 4.460 0.003 0.000 0.335 157 C C -0.949 173.984 174.990 -0.094 0.000 1.382 157 C CA -0.875 58.070 59.018 -0.121 0.000 1.254 157 C CB 1.277 28.952 27.740 -0.109 0.000 1.555 157 C HN 0.624 nan 8.230 nan 0.000 0.463 158 S N 0.052 115.715 115.700 -0.061 0.000 2.647 158 S HA 0.667 5.138 4.470 0.003 0.000 0.300 158 S C 0.649 175.229 174.600 -0.033 0.000 1.129 158 S CA 0.327 58.488 58.200 -0.065 0.000 1.029 158 S CB 1.471 64.621 63.200 -0.083 0.000 1.007 158 S HN 2.085 nan 8.310 nan 0.000 0.484 159 A N 4.629 127.446 122.820 -0.005 0.000 1.898 159 A HA 0.046 4.367 4.320 0.003 0.000 0.216 159 A C 1.915 179.530 177.584 0.052 0.000 1.181 159 A CA 1.490 53.588 52.037 0.101 0.000 0.620 159 A CB -0.825 18.302 19.000 0.211 0.000 0.819 159 A HN 0.927 nan 8.150 nan 0.000 0.442 160 L N -0.694 120.339 121.223 -0.316 0.000 1.989 160 L HA -0.129 4.213 4.340 0.003 0.000 0.211 160 L C 2.410 179.080 176.870 -0.334 0.000 1.071 160 L CA 2.891 57.217 54.840 -0.856 0.000 0.749 160 L CB -0.981 40.555 42.059 -0.872 0.000 0.890 160 L HN 0.301 nan 8.230 nan 0.000 0.431 161 T N -1.583 112.854 114.554 -0.195 0.000 3.014 161 T HA -0.025 4.327 4.350 0.003 0.000 0.263 161 T C 0.871 175.553 174.700 -0.031 0.000 1.078 161 T CA 0.813 62.855 62.100 -0.097 0.000 1.135 161 T CB 0.067 68.882 68.868 -0.088 0.000 0.895 161 T HN 0.548 nan 8.240 nan 0.000 0.480 162 Q N -0.426 119.370 119.800 -0.008 0.000 2.342 162 Q HA -0.157 4.185 4.340 0.003 0.000 0.196 162 Q C 0.195 176.209 176.000 0.023 0.000 0.629 162 Q CA 0.598 56.423 55.803 0.037 0.000 1.365 162 Q CB -1.310 27.461 28.738 0.055 0.000 1.406 162 Q HN 0.490 nan 8.270 nan 0.000 0.840 163 K N 0.724 121.120 120.400 -0.007 0.000 2.447 163 K HA 0.179 4.501 4.320 0.003 0.000 0.281 163 K C 1.207 177.794 176.600 -0.022 0.000 1.031 163 K CA 1.304 57.582 56.287 -0.015 0.000 1.019 163 K CB 0.039 32.521 32.500 -0.030 0.000 0.918 163 K HN 0.347 nan 8.250 nan 0.000 0.476 164 G N 3.788 112.577 108.800 -0.018 0.000 2.196 164 G HA2 -0.301 3.661 3.960 0.003 0.000 0.268 164 G HA3 -0.301 3.661 3.960 0.003 0.000 0.268 164 G C 0.653 175.536 174.900 -0.027 0.000 0.975 164 G CA 0.485 45.562 45.100 -0.040 0.000 0.648 164 G HN 0.647 nan 8.290 nan 0.000 0.538 165 L N -0.491 120.752 121.223 0.033 0.000 2.005 165 L HA -0.052 4.289 4.340 0.003 0.000 0.207 165 L C 3.013 179.981 176.870 0.162 0.000 1.072 165 L CA 2.171 57.073 54.840 0.103 0.000 0.744 165 L CB -0.380 41.786 42.059 0.179 0.000 0.895 165 L HN 0.176 nan 8.230 nan 0.000 0.433 166 K N -0.088 120.432 120.400 0.201 0.000 2.032 166 K HA -0.249 4.072 4.320 0.003 0.000 0.209 166 K C 1.734 178.413 176.600 0.133 0.000 1.048 166 K CA 1.869 58.311 56.287 0.259 0.000 0.927 166 K CB -0.999 31.623 32.500 0.203 0.000 0.712 166 K HN 0.307 nan 8.250 nan 0.000 0.441 167 N N 1.057 119.785 118.700 0.046 0.000 2.104 167 N HA -0.150 4.591 4.740 0.003 0.000 0.190 167 N C 1.696 177.149 175.510 -0.096 0.000 1.024 167 N CA 1.359 54.398 53.050 -0.018 0.000 0.853 167 N CB -0.130 38.332 38.487 -0.042 0.000 1.008 167 N HN -0.077 nan 8.380 nan 0.000 0.424 168 V N -0.067 119.745 119.914 -0.171 0.000 2.278 168 V HA -0.265 3.857 4.120 0.003 0.000 0.251 168 V C 1.752 177.556 176.094 -0.483 0.000 1.062 168 V CA 1.887 63.967 62.300 -0.368 0.000 1.038 168 V CB -0.810 30.695 31.823 -0.532 0.000 0.646 168 V HN 0.303 nan 8.190 nan 0.000 0.447 169 F N -0.168 119.603 119.950 -0.299 0.000 2.456 169 F HA -0.049 4.480 4.527 0.002 0.000 0.298 169 F C 2.205 177.918 175.800 -0.144 0.000 1.104 169 F CA 1.072 58.888 58.000 -0.305 0.000 1.435 169 F CB -0.400 38.198 39.000 -0.670 0.000 1.078 169 F HN 0.188 nan 8.300 nan 0.000 0.546 170 D N 0.230 120.647 120.400 0.029 0.000 2.097 170 D HA -0.121 4.520 4.640 0.003 0.000 0.197 170 D C 2.149 178.414 176.300 -0.058 0.000 0.984 170 D CA 1.037 55.044 54.000 0.012 0.000 0.826 170 D CB -0.214 40.599 40.800 0.022 0.000 0.973 170 D HN 0.205 nan 8.370 nan 0.000 0.460 171 E N 0.931 121.076 120.200 -0.091 0.000 2.110 171 E HA -0.110 4.242 4.350 0.003 0.000 0.193 171 E C 2.100 178.630 176.600 -0.117 0.000 0.988 171 E CA 0.708 57.043 56.400 -0.109 0.000 0.804 171 E CB -0.262 29.361 29.700 -0.127 0.000 0.745 171 E HN 0.188 nan 8.360 nan 0.000 0.458 172 A N 1.367 124.103 122.820 -0.141 0.000 1.883 172 A HA -0.186 4.135 4.320 0.003 0.000 0.217 172 A C 2.352 179.891 177.584 -0.075 0.000 1.186 172 A CA 1.343 53.310 52.037 -0.116 0.000 0.624 172 A CB -0.709 18.204 19.000 -0.145 0.000 0.822 172 A HN 0.176 nan 8.150 nan 0.000 0.444 173 I N -0.512 120.016 120.570 -0.070 0.000 2.142 173 I HA -0.265 3.907 4.170 0.003 0.000 0.240 173 I C 2.459 178.470 176.117 -0.177 0.000 1.078 173 I CA 1.226 62.458 61.300 -0.114 0.000 1.343 173 I CB -0.400 37.510 38.000 -0.151 0.000 1.046 173 I HN 0.300 nan 8.210 nan 0.000 0.405 174 L N 0.575 121.695 121.223 -0.172 0.000 2.013 174 L HA -0.267 4.075 4.340 0.003 0.000 0.212 174 L C 2.844 179.650 176.870 -0.107 0.000 1.073 174 L CA 1.584 56.331 54.840 -0.155 0.000 0.753 174 L CB -0.756 41.235 42.059 -0.114 0.000 0.890 174 L HN 0.283 nan 8.230 nan 0.000 0.432 175 A N -0.229 122.536 122.820 -0.090 0.000 1.933 175 A HA -0.167 4.155 4.320 0.003 0.000 0.218 175 A C 2.478 180.029 177.584 -0.053 0.000 1.175 175 A CA 1.715 53.710 52.037 -0.070 0.000 0.628 175 A CB -0.664 18.293 19.000 -0.072 0.000 0.814 175 A HN 0.431 nan 8.150 nan 0.000 0.444 176 A N -0.425 122.362 122.820 -0.056 0.000 2.015 176 A HA 0.072 4.393 4.320 0.003 0.000 0.219 176 A C 2.045 179.612 177.584 -0.028 0.000 1.163 176 A CA 1.242 53.258 52.037 -0.035 0.000 0.646 176 A CB -0.501 18.481 19.000 -0.031 0.000 0.806 176 A HN 0.479 nan 8.150 nan 0.000 0.448 177 L N -0.240 120.954 121.223 -0.049 0.000 2.217 177 L HA -0.058 4.283 4.340 0.003 0.000 0.211 177 L C 1.017 177.882 176.870 -0.009 0.000 1.107 177 L CA 0.124 54.949 54.840 -0.026 0.000 0.783 177 L CB -0.525 41.498 42.059 -0.060 0.000 0.919 177 L HN 0.305 nan 8.230 nan 0.000 0.442 178 E N 0.000 120.188 120.200 -0.020 0.000 2.725 178 E HA 0.000 4.352 4.350 0.003 0.000 0.291 178 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 178 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440