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_C 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 1.288 121.106 119.800 0.030 0.000 2.304 2 Q HA 0.545 4.885 4.340 0.000 0.000 0.260 2 Q C -0.664 175.382 176.000 0.077 0.000 0.965 2 Q CA -0.101 55.736 55.803 0.056 0.000 0.898 2 Q CB 1.010 29.795 28.738 0.077 0.000 1.196 2 Q HN 0.571 nan 8.270 nan 0.000 0.402 3 T N 4.286 118.880 114.554 0.067 0.000 2.762 3 T HA 0.374 4.724 4.350 0.000 0.000 0.303 3 T C -0.208 174.546 174.700 0.090 0.000 0.977 3 T CA -0.724 61.423 62.100 0.078 0.000 0.961 3 T CB -0.189 68.717 68.868 0.063 0.000 0.944 3 T HN 0.580 nan 8.240 nan 0.000 0.481 4 I N 5.522 126.155 120.570 0.104 0.000 2.421 4 I HA 0.209 4.379 4.170 0.000 0.000 0.291 4 I C 0.771 176.954 176.117 0.110 0.000 1.089 4 I CA -0.278 61.076 61.300 0.090 0.000 1.354 4 I CB 0.509 38.560 38.000 0.084 0.000 1.413 4 I HN 0.486 nan 8.210 nan 0.000 0.513 5 K N 6.994 127.441 120.400 0.078 0.000 2.349 5 K HA 0.238 4.558 4.320 0.000 0.000 0.289 5 K C -0.883 175.728 176.600 0.018 0.000 1.064 5 K CA -0.389 55.955 56.287 0.095 0.000 0.947 5 K CB 0.675 33.152 32.500 -0.039 0.000 1.007 5 K HN 0.711 nan 8.250 nan 0.000 0.478 6 C N 5.679 125.066 119.300 0.144 0.000 2.319 6 C HA 0.566 5.027 4.460 0.000 0.000 0.323 6 C C -0.827 174.253 174.990 0.149 0.000 1.277 6 C CA -0.548 58.520 59.018 0.082 0.000 1.517 6 C CB 0.134 27.972 27.740 0.163 0.000 2.206 6 C HN 0.628 nan 8.230 nan 0.000 0.486 7 V N 6.993 126.890 119.914 -0.030 0.000 2.459 7 V HA 0.452 4.572 4.120 0.000 0.000 0.295 7 V C -0.094 176.113 176.094 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 0.710 nan 8.190 nan 0.000 0.438 8 V N 6.263 126.289 119.914 0.186 0.000 2.364 8 V HA 0.540 4.660 4.120 0.000 0.000 0.272 8 V C 0.099 176.217 176.094 0.041 0.000 1.036 8 V CA -0.259 62.098 62.300 0.094 0.000 0.880 8 V CB 1.358 33.206 31.823 0.042 0.000 0.991 8 V HN 0.761 nan 8.190 nan 0.000 0.460 9 V N 2.360 122.237 119.914 -0.062 0.000 3.155 9 V HA 1.171 5.291 4.120 0.000 0.000 0.313 9 V C 0.103 175.803 176.094 -0.657 0.000 1.162 9 V CA -0.076 62.022 62.300 -0.337 0.000 1.048 9 V CB 1.652 33.292 31.823 -0.305 0.000 1.092 9 V HN 1.450 nan 8.190 nan 0.000 0.447 10 G N 0.354 108.292 108.800 -1.436 0.000 2.351 10 G HA2 0.234 4.194 3.960 0.000 0.000 0.353 10 G HA3 0.234 4.194 3.960 0.000 0.000 0.353 10 G C -1.558 172.877 174.900 -0.776 0.000 1.358 10 G CA -0.467 43.780 45.100 -1.421 0.000 0.995 10 G HN 0.991 nan 8.290 nan 0.000 0.611 11 D N -0.086 120.295 120.400 -0.031 0.000 2.390 11 D HA 0.442 5.082 4.640 0.000 0.000 0.236 11 D C 1.304 177.673 176.300 0.115 0.000 1.189 11 D CA 1.279 55.440 54.000 0.269 0.000 0.887 11 D CB 0.501 41.485 40.800 0.307 0.000 1.198 11 D HN 0.819 nan 8.370 nan 0.000 0.444 12 G N -0.593 108.297 108.800 0.150 0.000 2.491 12 G HA2 0.390 4.350 3.960 0.000 0.000 0.242 12 G HA3 0.390 4.350 3.960 0.000 0.000 0.242 12 G C 0.599 175.552 174.900 0.089 0.000 1.266 12 G CA 0.132 45.293 45.100 0.102 0.000 0.844 12 G HN 0.903 nan 8.290 nan 0.000 0.571 13 A N -0.204 122.658 122.820 0.071 0.000 2.952 13 A HA -0.186 4.134 4.320 0.000 0.000 0.252 13 A C 1.567 179.189 177.584 0.063 0.000 1.323 13 A CA 1.754 53.831 52.037 0.068 0.000 0.957 13 A CB -2.171 16.873 19.000 0.072 0.000 1.130 13 A HN 2.219 nan 8.150 nan 0.000 0.799 14 V N -3.322 116.622 119.914 0.051 0.000 3.649 14 V HA 0.572 4.693 4.120 0.000 0.000 0.275 14 V C 1.680 177.782 176.094 0.013 0.000 1.281 14 V CA 0.983 63.306 62.300 0.038 0.000 1.143 14 V CB -0.373 31.473 31.823 0.038 0.000 0.892 14 V HN 2.465 nan 8.190 nan 0.000 0.441 15 G N 1.006 109.821 108.800 0.024 0.000 2.171 15 G HA2 -0.260 3.700 3.960 0.000 0.000 0.238 15 G HA3 -0.260 3.700 3.960 0.000 0.000 0.238 15 G C 0.583 175.485 174.900 0.005 0.000 1.039 15 G CA 0.571 45.687 45.100 0.027 0.000 0.759 15 G HN 0.527 nan 8.290 nan 0.000 0.501 16 K N -0.628 119.764 120.400 -0.014 0.000 2.002 16 K HA -0.075 4.245 4.320 0.000 0.000 0.209 16 K C 2.632 179.202 176.600 -0.051 0.000 1.048 16 K CA 1.871 58.136 56.287 -0.037 0.000 0.930 16 K CB -0.335 32.138 32.500 -0.046 0.000 0.714 16 K HN 0.350 nan 8.250 nan 0.000 0.438 17 T N 1.123 115.663 114.554 -0.024 0.000 2.708 17 T HA -0.220 4.130 4.350 0.000 0.000 0.266 17 T C 2.110 176.788 174.700 -0.037 0.000 1.037 17 T CA 1.397 63.481 62.100 -0.025 0.000 1.146 17 T CB -0.595 68.295 68.868 0.037 0.000 0.865 17 T HN 0.386 nan 8.240 nan 0.000 0.435 18 C N 2.106 121.406 119.300 -0.000 0.000 2.413 18 C HA -0.054 4.406 4.460 0.000 0.000 0.276 18 C C 2.634 177.651 174.990 0.044 0.000 1.248 18 C CA 1.086 60.115 59.018 0.019 0.000 1.742 18 C CB -1.534 26.261 27.740 0.090 0.000 2.017 18 C HN 0.669 nan 8.230 nan 0.000 0.481 19 L N -0.198 121.048 121.223 0.039 0.000 2.217 19 L HA 0.123 4.463 4.340 0.000 0.000 0.211 19 L C 2.143 179.043 176.870 0.049 0.000 1.107 19 L CA 1.787 56.671 54.840 0.074 0.000 0.783 19 L CB -1.077 41.022 42.059 0.066 0.000 0.919 19 L HN 0.284 nan 8.230 nan 0.000 0.442 20 L N -0.510 120.646 121.223 -0.110 0.000 2.072 20 L HA -0.081 4.259 4.340 0.000 0.000 0.205 20 L C 2.628 179.373 176.870 -0.208 0.000 1.079 20 L CA 1.240 55.861 54.840 -0.365 0.000 0.752 20 L CB -0.343 41.072 42.059 -1.073 0.000 0.906 20 L HN 0.255 nan 8.230 nan 0.000 0.436 21 I N -1.118 119.404 120.570 -0.080 0.000 2.252 21 I HA -0.303 3.867 4.170 0.000 0.000 0.245 21 I C 2.813 178.923 176.117 -0.013 0.000 1.102 21 I CA 1.272 62.590 61.300 0.029 0.000 1.385 21 I CB -0.174 37.826 38.000 -0.000 0.000 1.064 21 I HN 0.214 nan 8.210 nan 0.000 0.414 22 S N 0.019 115.732 115.700 0.022 0.000 2.368 22 S HA -0.264 4.206 4.470 0.000 0.000 0.225 22 S C 2.165 176.808 174.600 0.071 0.000 1.030 22 S CA 1.402 59.644 58.200 0.069 0.000 0.999 22 S CB -0.390 62.911 63.200 0.168 0.000 0.844 22 S HN 0.497 nan 8.310 nan 0.000 0.459 23 Y N 2.524 122.782 120.300 -0.069 0.000 2.163 23 Y HA -0.094 4.457 4.550 0.000 0.000 0.288 23 Y C 2.721 178.540 175.900 -0.135 0.000 1.136 23 Y CA 2.292 60.313 58.100 -0.131 0.000 1.147 23 Y CB -1.074 37.176 38.460 -0.351 0.000 0.987 23 Y HN 0.477 nan 8.280 nan 0.000 0.509 24 T N -3.588 110.823 114.554 -0.239 0.000 2.985 24 T HA -0.091 4.259 4.350 0.000 0.000 0.266 24 T C 1.665 176.223 174.700 -0.237 0.000 1.076 24 T CA 1.353 63.275 62.100 -0.296 0.000 1.135 24 T CB -0.978 67.755 68.868 -0.225 0.000 0.890 24 T HN 0.491 nan 8.240 nan 0.000 0.480 25 T N -1.110 113.343 114.554 -0.168 0.000 3.057 25 T HA 0.177 4.528 4.350 0.000 0.000 0.254 25 T C 1.002 175.641 174.700 -0.101 0.000 1.094 25 T CA 0.219 62.237 62.100 -0.136 0.000 1.088 25 T CB -0.292 68.503 68.868 -0.121 0.000 0.934 25 T HN 0.354 nan 8.240 nan 0.000 0.497 26 N N 0.831 119.474 118.700 -0.095 0.000 2.925 26 N HA -0.123 4.617 4.740 0.000 0.000 0.244 26 N C -0.596 174.908 175.510 -0.010 0.000 1.000 26 N CA 1.652 54.669 53.050 -0.056 0.000 0.895 26 N CB -1.098 37.352 38.487 -0.060 0.000 1.119 26 N HN 0.829 nan 8.380 nan 0.000 0.569 27 K N -0.901 119.498 120.400 -0.001 0.000 2.543 27 K HA 0.483 4.803 4.320 0.000 0.000 0.255 27 K C -0.789 175.849 176.600 0.062 0.000 0.934 27 K CA -0.824 55.485 56.287 0.036 0.000 0.810 27 K CB 0.615 33.118 32.500 0.005 0.000 1.315 27 K HN -0.068 nan 8.250 nan 0.000 0.433 28 F N 4.948 124.885 119.950 -0.022 0.000 2.538 28 F HA 0.314 4.841 4.527 0.000 0.000 0.371 28 F C -1.890 173.888 175.800 -0.036 0.000 1.087 28 F CA -1.860 56.126 58.000 -0.023 0.000 1.250 28 F CB 0.701 39.693 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 -0.038 176.858 177.300 -0.673 0.000 1.328 29 P CA 0.211 62.934 63.100 -0.630 0.000 0.990 29 P CB 0.914 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 4.301 4.470 0.000 0.000 0.223 30 S C 1.550 176.127 174.600 -0.038 0.000 1.032 30 S CA 1.161 59.351 58.200 -0.017 0.000 1.005 30 S CB -0.313 62.925 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 4.161 4.350 0.000 0.000 0.227 31 E C 0.056 176.713 176.600 0.095 0.000 1.039 31 E CA 1.782 58.187 56.400 0.009 0.000 0.904 31 E CB -0.183 29.485 29.700 -0.054 0.000 0.808 31 E HN 0.770 nan 8.360 nan 0.000 0.510 32 Y N -3.371 116.879 120.300 -0.085 0.000 2.262 32 Y HA 0.338 4.889 4.550 0.000 0.000 0.317 32 Y C -1.045 174.796 175.900 -0.097 0.000 1.230 32 Y CA -1.149 56.912 58.100 -0.065 0.000 1.166 32 Y CB 0.168 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 5.272 125.069 119.914 -0.195 0.000 2.699 33 V HA -0.082 4.038 4.120 0.000 0.000 0.296 33 V C -1.733 174.260 176.094 -0.169 0.000 1.030 33 V CA -0.194 61.974 62.300 -0.221 0.000 1.219 33 V CB -0.614 31.160 31.823 -0.081 0.000 0.848 33 V HN 0.662 nan 8.190 nan 0.000 0.468 34 P HA 0.174 nan 4.420 nan 0.000 0.270 34 P C 0.917 178.209 177.300 -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 0.039 0.000 3.014 35 T HA 0.154 4.504 4.350 0.000 0.000 0.250 35 T C 0.572 175.315 174.700 0.071 0.000 1.060 35 T CA 0.043 62.181 62.100 0.063 0.000 1.040 35 T CB 0.066 68.980 68.868 0.077 0.000 0.971 35 T HN 0.090 nan 8.240 nan 0.000 0.497 36 V N 2.201 122.149 119.914 0.057 0.000 2.435 36 V HA 0.615 4.735 4.120 0.000 0.000 0.290 36 V C -1.244 174.901 176.094 0.086 0.000 1.030 36 V CA -1.146 61.191 62.300 0.063 0.000 0.881 36 V CB 1.478 33.313 31.823 0.020 0.000 0.983 36 V HN 0.460 nan 8.190 nan 0.000 0.445 37 F N 3.927 123.859 119.950 -0.031 0.000 2.577 37 F HA 0.528 5.055 4.527 0.000 0.000 0.344 37 F C -0.127 175.647 175.800 -0.043 0.000 1.145 37 F CA -0.625 57.342 58.000 -0.055 0.000 0.996 37 F CB 1.020 39.996 39.000 -0.038 0.000 1.248 37 F HN 0.467 nan 8.300 nan 0.000 0.447 38 D N 4.245 124.289 120.400 -0.593 0.000 2.304 38 D HA 0.096 4.736 4.640 0.000 0.000 0.247 38 D C -0.195 175.761 176.300 -0.573 0.000 1.089 38 D CA -0.016 53.736 54.000 -0.413 0.000 0.910 38 D CB 0.761 41.390 40.800 -0.285 0.000 1.199 38 D HN 0.463 nan 8.370 nan 0.000 0.426 39 N N 1.185 119.694 118.700 -0.318 0.000 2.225 39 N HA -0.121 4.619 4.740 0.000 0.000 0.257 39 N C -0.609 174.733 175.510 -0.280 0.000 1.252 39 N CA 0.804 53.607 53.050 -0.411 0.000 0.833 39 N CB 0.056 38.227 38.487 -0.526 0.000 1.068 39 N HN 0.403 nan 8.380 nan 0.000 0.468 40 Y N -0.089 119.998 120.300 -0.354 0.000 2.433 40 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 40 Y C -1.202 174.643 175.900 -0.091 0.000 1.026 40 Y CA -1.128 56.837 58.100 -0.225 0.000 1.037 40 Y CB 1.338 39.662 38.460 -0.225 0.000 1.245 40 Y HN 0.594 nan 8.280 nan 0.000 0.443 41 A N 5.238 127.742 122.820 -0.526 0.000 2.271 41 A HA 0.773 5.093 4.320 0.000 0.000 0.317 41 A C -1.485 175.785 177.584 -0.523 0.000 1.245 41 A CA -0.413 51.408 52.037 -0.360 0.000 0.857 41 A CB 0.260 19.119 19.000 -0.235 0.000 1.175 41 A HN 0.942 nan 8.150 nan 0.000 0.512 42 V N 0.695 120.467 119.914 -0.237 0.000 2.709 42 V HA 0.799 4.919 4.120 0.000 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 -0.021 0.000 1.003 42 V HN 0.996 nan 8.190 nan 0.000 0.425 43 T N 1.080 115.618 114.554 -0.028 0.000 2.856 43 T HA 0.771 5.121 4.350 0.000 0.000 0.292 43 T C -0.333 174.400 174.700 0.056 0.000 0.980 43 T CA -0.556 61.558 62.100 0.023 0.000 1.091 43 T CB 1.391 70.257 68.868 -0.004 0.000 0.936 43 T HN 0.840 nan 8.240 nan 0.000 0.503 44 V N 3.719 123.704 119.914 0.117 0.000 2.709 44 V HA 0.513 4.633 4.120 0.000 0.000 0.308 44 V C -0.242 175.958 176.094 0.177 0.000 1.062 44 V CA -1.078 61.308 62.300 0.143 0.000 0.901 44 V CB 1.925 33.865 31.823 0.196 0.000 1.003 44 V HN 1.029 nan 8.190 nan 0.000 0.425 45 M N 5.338 125.020 119.600 0.136 0.000 2.144 45 M HA 0.604 5.085 4.480 0.000 0.000 0.356 45 M C -1.059 175.342 176.300 0.168 0.000 1.217 45 M CA 0.385 55.768 55.300 0.139 0.000 1.087 45 M CB 0.428 33.075 32.600 0.079 0.000 1.609 45 M HN 0.546 nan 8.290 nan 0.000 0.467 46 I N 4.672 125.384 120.570 0.236 0.000 2.500 46 I HA 0.376 4.546 4.170 0.000 0.000 0.286 46 I C 0.635 176.859 176.117 0.179 0.000 1.063 46 I CA -0.739 60.669 61.300 0.180 0.000 1.062 46 I CB 1.872 39.938 38.000 0.110 0.000 1.223 46 I HN 0.911 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 -0.134 3.826 3.960 0.000 0.000 0.287 47 G HA3 -0.134 3.826 3.960 0.000 0.000 0.287 47 G C 0.986 175.938 174.900 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 -1.917 106.929 108.800 0.076 0.000 2.217 48 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 48 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 48 G C 0.019 174.941 174.900 0.037 0.000 0.990 48 G CA 0.756 45.886 45.100 0.049 0.000 0.627 48 G HN 0.947 nan 8.290 nan 0.000 0.522 49 E N 1.336 121.580 120.200 0.074 0.000 2.187 49 E HA 0.441 4.791 4.350 0.000 0.000 0.268 49 E C -2.650 173.883 176.600 -0.113 0.000 0.896 49 E CA -1.741 54.629 56.400 -0.050 0.000 0.766 49 E CB 2.880 32.525 29.700 -0.092 0.000 1.142 49 E HN 0.222 nan 8.360 nan 0.000 0.408 50 P HA 0.285 nan 4.420 nan 0.000 0.285 50 P C -1.150 175.924 177.300 -0.378 0.000 1.259 50 P CA -0.212 62.800 63.100 -0.147 0.000 0.794 50 P CB 0.593 32.235 31.700 -0.096 0.000 0.940 51 Y N -0.522 119.794 120.300 0.026 0.000 2.545 51 Y HA 0.401 4.951 4.550 0.000 0.000 0.348 51 Y C 0.619 176.537 175.900 0.030 0.000 1.002 51 Y CA -0.516 57.601 58.100 0.029 0.000 1.039 51 Y CB 2.006 40.490 38.460 0.041 0.000 1.271 51 Y HN 0.151 nan 8.280 nan 0.000 0.467 52 T N 3.723 118.384 114.554 0.179 0.000 2.758 52 T HA 0.509 4.859 4.350 0.000 0.000 0.285 52 T C -0.659 174.116 174.700 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 69.263 68.868 0.049 0.000 0.927 52 T HN 0.348 nan 8.240 nan 0.000 0.448 53 L N 2.816 124.110 121.223 0.118 0.000 2.295 53 L HA 0.670 5.010 4.340 0.000 0.000 0.285 53 L C 0.635 177.579 176.870 0.123 0.000 1.035 53 L CA -0.659 54.269 54.840 0.145 0.000 0.806 53 L CB 1.270 43.445 42.059 0.194 0.000 1.214 53 L HN 0.780 nan 8.230 nan 0.000 0.426 54 G N 5.258 114.161 108.800 0.171 0.000 2.468 54 G HA2 0.574 4.534 3.960 0.000 0.000 0.315 54 G HA3 0.574 4.534 3.960 0.000 0.000 0.315 54 G C -0.870 174.197 174.900 0.278 0.000 1.203 54 G CA -0.433 44.776 45.100 0.183 0.000 0.962 54 G HN 0.394 nan 8.290 nan 0.000 0.476 55 L N 2.075 123.405 121.223 0.178 0.000 2.295 55 L HA 0.577 4.917 4.340 0.000 0.000 0.285 55 L C -0.848 176.123 176.870 0.169 0.000 1.035 55 L CA -0.696 54.324 54.840 0.300 0.000 0.806 55 L CB 1.414 43.703 42.059 0.384 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 4.891 4.527 0.000 0.000 0.320 56 F C 0.082 176.008 175.800 0.211 0.000 1.118 56 F CA -0.884 57.273 58.000 0.261 0.000 0.915 56 F CB 1.704 40.809 39.000 0.176 0.000 1.161 56 F HN 0.347 nan 8.300 nan 0.000 0.445 57 D N 0.332 120.969 120.400 0.394 0.000 2.217 57 D HA 0.433 5.073 4.640 0.000 0.000 0.248 57 D C 0.446 176.888 176.300 0.237 0.000 1.008 57 D CA -0.277 53.869 54.000 0.243 0.000 0.914 57 D CB 1.727 42.682 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 4.873 4.350 0.000 0.000 0.288 58 T C 0.624 175.400 174.700 0.128 0.000 0.992 58 T CA -0.229 61.965 62.100 0.157 0.000 0.909 58 T CB 0.025 68.987 68.868 0.157 0.000 1.133 58 T HN 0.439 nan 8.240 nan 0.000 0.530 59 A N 0.662 123.548 122.820 0.111 0.000 2.531 59 A HA 0.542 4.862 4.320 0.000 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 -0.946 18.108 19.000 0.091 0.000 0.995 59 A HN 1.567 nan 8.150 nan 0.000 0.501 60 G N 0.999 109.889 108.800 0.151 0.000 2.241 60 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 60 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 60 G C 0.761 175.831 174.900 0.283 0.000 0.998 60 G CA 0.802 46.017 45.100 0.191 0.000 0.621 60 G HN 0.780 nan 8.290 nan 0.000 0.519 61 Q N 0.038 119.991 119.800 0.254 0.000 2.408 61 Q HA 0.249 4.589 4.340 0.000 0.000 0.205 61 Q C 2.056 178.241 176.000 0.309 0.000 0.919 61 Q CA 0.755 56.746 55.803 0.313 0.000 0.932 61 Q CB 0.087 28.954 28.738 0.214 0.000 1.058 61 Q HN 0.638 nan 8.270 nan 0.000 0.517 62 E N 1.236 121.597 120.200 0.269 0.000 2.114 62 E HA -0.199 4.151 4.350 0.000 0.000 0.199 62 E C 0.596 177.265 176.600 0.114 0.000 1.008 62 E CA 1.367 57.953 56.400 0.311 0.000 0.810 62 E CB 0.033 29.916 29.700 0.305 0.000 0.739 62 E HN 0.265 nan 8.360 nan 0.000 0.456 63 D N -0.980 119.350 120.400 -0.116 0.000 2.395 63 D HA 0.035 4.675 4.640 0.000 0.000 0.226 63 D C -0.667 175.267 176.300 -0.610 0.000 1.146 63 D CA 0.146 53.925 54.000 -0.369 0.000 0.830 63 D CB 0.072 40.588 40.800 -0.473 0.000 0.958 63 D HN 0.274 nan 8.370 nan 0.000 0.501 64 Y N 1.293 121.624 120.300 0.052 0.000 2.749 64 Y HA 0.080 4.631 4.550 0.000 0.000 0.343 64 Y C 1.278 177.189 175.900 0.019 0.000 1.015 64 Y CA -1.069 57.049 58.100 0.030 0.000 1.270 64 Y CB 0.904 39.383 38.460 0.031 0.000 1.097 64 Y HN -0.178 nan 8.280 nan 0.000 0.571 65 D N 0.627 121.082 120.400 0.092 0.000 2.228 65 D HA -0.193 4.447 4.640 0.000 0.000 0.203 65 D C 1.270 177.607 176.300 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 -0.277 120.267 120.500 0.074 0.000 2.312 66 R HA 0.320 4.660 4.340 0.000 0.000 0.205 66 R C 2.261 178.568 176.300 0.011 0.000 0.904 66 R CA -0.089 56.037 56.100 0.043 0.000 1.052 66 R CB -0.220 30.108 30.300 0.047 0.000 1.014 66 R HN 0.340 nan 8.270 nan 0.000 0.503 67 L N -0.324 120.922 121.223 0.037 0.000 2.253 67 L HA 0.147 4.487 4.340 0.000 0.000 0.205 67 L C 2.279 179.112 176.870 -0.061 0.000 1.078 67 L CA 0.480 55.320 54.840 -0.001 0.000 0.805 67 L CB -0.246 41.829 42.059 0.026 0.000 0.963 67 L HN 0.019 nan 8.230 nan 0.000 0.459 68 R N 0.740 121.214 120.500 -0.044 0.000 2.096 68 R HA -0.156 4.184 4.340 0.000 0.000 0.240 68 R C -0.533 175.377 176.300 -0.649 0.000 1.139 68 R CA 1.798 57.802 56.100 -0.160 0.000 0.952 68 R CB -1.573 28.742 30.300 0.025 0.000 0.854 68 R HN 0.336 nan 8.270 nan 0.000 0.436 69 P HA -0.137 nan 4.420 nan 0.000 0.228 69 P C 0.991 177.895 177.300 -0.660 0.000 1.151 69 P CA 1.179 63.622 63.100 -1.095 0.000 0.770 69 P CB -0.121 31.094 31.700 -0.808 0.000 0.786 70 L N -0.761 120.236 121.223 -0.376 0.000 2.362 70 L HA -0.066 4.275 4.340 0.000 0.000 0.219 70 L C 2.132 178.913 176.870 -0.149 0.000 1.134 70 L CA 1.073 55.800 54.840 -0.188 0.000 0.807 70 L CB -0.800 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 -1.818 113.754 115.700 -0.214 0.000 2.524 71 S HA 0.045 4.516 4.470 0.000 0.000 0.216 71 S C 1.682 176.329 174.600 0.079 0.000 0.987 71 S CA 0.004 58.171 58.200 -0.056 0.000 0.909 71 S CB 0.004 63.238 63.200 0.056 0.000 0.781 71 S HN 0.426 nan 8.310 nan 0.000 0.521 72 Y N 1.621 121.920 120.300 -0.002 0.000 2.263 72 Y HA 0.042 4.592 4.550 0.000 0.000 0.292 72 Y C -1.516 174.388 175.900 0.007 0.000 1.130 72 Y CA -0.869 57.277 58.100 0.077 0.000 1.179 72 Y CB -1.679 36.866 38.460 0.142 0.000 0.998 72 Y HN 0.135 nan 8.280 nan 0.000 0.532 73 P HA -0.098 nan 4.420 nan 0.000 0.261 73 P C -0.337 176.956 177.300 -0.011 0.000 1.173 73 P CA 1.175 64.312 63.100 0.062 0.000 0.760 73 P CB 0.253 31.972 31.700 0.032 0.000 0.783 74 Q N -1.140 118.658 119.800 -0.003 0.000 2.460 74 Q HA -0.154 4.186 4.340 0.000 0.000 0.248 74 Q C -0.242 175.700 176.000 -0.096 0.000 0.847 74 Q CA 1.122 56.904 55.803 -0.036 0.000 1.214 74 Q CB -3.270 25.447 28.738 -0.034 0.000 1.523 74 Q HN 0.452 nan 8.270 nan 0.000 0.602 75 T N 1.607 116.072 114.554 -0.148 0.000 2.901 75 T HA 0.154 4.504 4.350 0.000 0.000 0.301 75 T C 1.078 175.640 174.700 -0.230 0.000 1.012 75 T CA -0.052 61.860 62.100 -0.312 0.000 1.135 75 T CB 0.588 69.043 68.868 -0.690 0.000 0.936 75 T HN 0.049 nan 8.240 nan 0.000 0.539 76 D N 1.070 121.353 120.400 -0.195 0.000 2.355 76 D HA 0.164 4.804 4.640 0.000 0.000 0.206 76 D C 0.353 176.588 176.300 -0.107 0.000 1.010 76 D CA 0.607 54.546 54.000 -0.103 0.000 0.875 76 D CB 0.611 41.385 40.800 -0.043 0.000 0.966 76 D HN 0.377 nan 8.370 nan 0.000 0.512 77 V N -0.171 119.626 119.914 -0.195 0.000 3.000 77 V HA 0.407 4.527 4.120 0.000 0.000 0.300 77 V C -1.134 174.824 176.094 -0.227 0.000 1.251 77 V CA -1.090 61.140 62.300 -0.117 0.000 0.972 77 V CB 1.738 33.535 31.823 -0.043 0.000 1.065 77 V HN -0.190 nan 8.190 nan 0.000 0.431 78 F N 2.626 122.612 119.950 0.061 0.000 2.492 78 F HA 0.747 5.274 4.527 0.000 0.000 0.327 78 F C -0.029 175.803 175.800 0.053 0.000 1.079 78 F CA -0.792 57.232 58.000 0.039 0.000 0.967 78 F CB 2.002 41.007 39.000 0.007 0.000 1.169 78 F HN 0.275 nan 8.300 nan 0.000 0.472 79 L N 4.099 125.447 121.223 0.208 0.000 2.318 79 L HA 0.440 4.780 4.340 0.000 0.000 0.277 79 L C -1.002 175.914 176.870 0.078 0.000 1.008 79 L CA -0.826 54.060 54.840 0.077 0.000 0.846 79 L CB 1.389 43.400 42.059 -0.081 0.000 1.220 79 L HN 0.282 nan 8.230 nan 0.000 0.423 80 V N 2.683 122.672 119.914 0.126 0.000 2.353 80 V HA 0.182 4.302 4.120 0.000 0.000 0.264 80 V C 0.246 176.398 176.094 0.097 0.000 1.049 80 V CA -0.339 61.989 62.300 0.047 0.000 0.896 80 V CB 0.830 32.688 31.823 0.058 0.000 1.025 80 V HN 0.802 nan 8.190 nan 0.000 0.475 81 C N 6.057 125.347 119.300 -0.017 0.000 2.364 81 C HA 0.863 5.323 4.460 0.000 0.000 0.356 81 C C -0.127 174.954 174.990 0.151 0.000 1.201 81 C CA -0.811 58.218 59.018 0.018 0.000 2.227 81 C CB 0.277 27.968 27.740 -0.082 0.000 2.387 81 C HN 0.863 nan 8.230 nan 0.000 0.546 82 F N -0.083 119.916 119.950 0.082 0.000 2.628 82 F HA 0.604 5.131 4.527 0.000 0.000 0.309 82 F C -0.522 175.351 175.800 0.121 0.000 1.108 82 F CA -0.732 57.350 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 2.210 117.980 115.700 0.116 0.000 2.499 83 S HA 0.328 4.799 4.470 0.000 0.000 0.275 83 S C 1.054 175.703 174.600 0.082 0.000 1.257 83 S CA -0.152 58.042 58.200 -0.011 0.000 1.050 83 S CB 0.980 64.216 63.200 0.059 0.000 0.937 83 S HN 1.522 nan 8.310 nan 0.000 0.490 84 V N 4.145 124.005 119.914 -0.089 0.000 3.330 84 V HA 0.075 4.195 4.120 0.000 0.000 0.273 84 V C 1.146 177.289 176.094 0.081 0.000 1.179 84 V CA 1.167 63.515 62.300 0.080 0.000 1.174 84 V CB -0.572 31.253 31.823 0.003 0.000 0.794 84 V HN 0.648 nan 8.190 nan 0.000 0.527 85 V N 0.224 120.178 119.914 0.067 0.000 3.427 85 V HA 0.357 4.477 4.120 0.000 0.000 0.305 85 V C 0.882 177.023 176.094 0.079 0.000 1.412 85 V CA 0.891 63.223 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 0.632 nan 8.190 nan 0.000 0.439 86 S N 0.468 116.247 115.700 0.132 0.000 2.653 86 S HA 0.415 4.885 4.470 0.000 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 1.598 64.889 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 1.820 179.227 177.300 0.178 0.000 1.153 87 P CA 1.584 64.773 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 -0.405 115.376 115.700 0.136 0.000 2.383 88 S HA -0.189 4.282 4.470 0.000 0.000 0.229 88 S C 2.103 176.796 174.600 0.154 0.000 1.030 88 S CA 1.883 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 0.686 116.515 115.700 0.216 0.000 2.428 89 S HA -0.001 4.469 4.470 0.000 0.000 0.230 89 S C 1.564 176.352 174.600 0.313 0.000 1.014 89 S CA 0.679 59.047 58.200 0.281 0.000 0.957 89 S CB -0.898 62.483 63.200 0.302 0.000 0.784 89 S HN 0.506 nan 8.310 nan 0.000 0.499 90 F N 2.849 122.845 119.950 0.076 0.000 2.163 90 F HA 0.106 4.633 4.527 0.000 0.000 0.297 90 F C 2.414 178.124 175.800 -0.150 0.000 1.094 90 F CA 1.371 59.238 58.000 -0.222 0.000 1.290 90 F CB -0.379 38.409 39.000 -0.353 0.000 1.017 90 F HN 0.067 nan 8.300 nan 0.000 0.483 91 E N 0.404 120.566 120.200 -0.063 0.000 2.110 91 E HA -0.207 4.143 4.350 0.000 0.000 0.193 91 E C 1.973 178.486 176.600 -0.145 0.000 0.988 91 E CA 0.896 57.201 56.400 -0.159 0.000 0.804 91 E CB -0.698 28.977 29.700 -0.041 0.000 0.745 91 E HN 0.435 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 -0.114 4.626 4.740 0.000 0.000 0.184 92 N C 1.906 177.420 175.510 0.006 0.000 1.016 92 N CA 0.482 53.521 53.050 -0.019 0.000 0.872 92 N CB -0.029 38.532 38.487 0.123 0.000 0.973 92 N HN 0.006 nan 8.380 nan 0.000 0.433 93 V N 2.004 121.945 119.914 0.045 0.000 2.287 93 V HA -0.269 3.851 4.120 0.000 0.000 0.248 93 V C 2.311 178.347 176.094 -0.097 0.000 1.053 93 V CA 2.127 64.458 62.300 0.051 0.000 1.027 93 V CB -0.376 31.376 31.823 -0.117 0.000 0.646 93 V HN 0.532 nan 8.190 nan 0.000 0.447 94 K N -0.781 119.494 120.400 -0.209 0.000 2.262 94 K HA 0.026 4.346 4.320 0.000 0.000 0.200 94 K C 1.746 178.244 176.600 -0.170 0.000 1.049 94 K CA 0.747 56.920 56.287 -0.189 0.000 0.979 94 K CB -0.078 32.291 32.500 -0.217 0.000 0.773 94 K HN 0.290 nan 8.250 nan 0.000 0.474 95 E N 1.309 121.402 120.200 -0.179 0.000 2.170 95 E HA -0.041 4.309 4.350 0.000 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 -0.699 119.510 120.400 -0.317 0.000 2.363 96 K HA 0.026 4.346 4.320 0.000 0.000 0.215 96 K C 1.911 178.198 176.600 -0.521 0.000 1.179 96 K CA -0.008 55.972 56.287 -0.511 0.000 0.856 96 K CB -0.236 31.779 32.500 -0.808 0.000 1.371 96 K HN -0.059 nan 8.250 nan 0.000 0.455 97 W N 1.467 122.694 121.300 -0.121 0.000 2.333 97 W HA -0.183 4.477 4.660 0.000 0.000 0.316 97 W C 2.032 178.373 176.519 -0.295 0.000 1.215 97 W CA 0.650 57.891 57.345 -0.173 0.000 1.278 97 W CB -0.537 28.835 29.460 -0.146 0.000 1.154 97 W HN -0.083 nan 8.180 nan 0.000 0.486 98 V N 0.744 120.576 119.914 -0.138 0.000 2.358 98 V HA -0.209 3.912 4.120 0.000 0.000 0.246 98 V C -0.569 175.382 176.094 -0.238 0.000 1.047 98 V CA 1.762 63.859 62.300 -0.339 0.000 1.035 98 V CB -2.121 29.499 31.823 -0.338 0.000 0.658 98 V HN -0.013 nan 8.190 nan 0.000 0.452 99 P HA -0.192 nan 4.420 nan 0.000 0.216 99 P C 1.694 178.939 177.300 -0.091 0.000 1.150 99 P CA 1.626 64.650 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 0.092 120.237 120.200 -0.092 0.000 2.046 100 E HA -0.147 4.203 4.350 0.000 0.000 0.190 100 E C 1.895 178.527 176.600 0.052 0.000 0.982 100 E CA 1.013 57.436 56.400 0.038 0.000 0.800 100 E CB -0.504 29.242 29.700 0.078 0.000 0.756 100 E HN 0.234 nan 8.360 nan 0.000 0.449 101 I N -1.478 118.951 120.570 -0.235 0.000 2.676 101 I HA -0.050 4.120 4.170 0.000 0.000 0.259 101 I C 1.787 177.758 176.117 -0.243 0.000 1.194 101 I CA 0.998 61.986 61.300 -0.520 0.000 1.473 101 I CB -0.158 37.090 38.000 -1.253 0.000 1.096 101 I HN -0.065 nan 8.210 nan 0.000 0.443 102 T N 0.221 114.686 114.554 -0.148 0.000 2.857 102 T HA -0.159 4.191 4.350 0.000 0.000 0.266 102 T C 1.760 176.466 174.700 0.009 0.000 1.048 102 T CA 1.938 64.011 62.100 -0.044 0.000 1.139 102 T CB -0.445 68.403 68.868 -0.033 0.000 0.874 102 T HN 0.576 nan 8.240 nan 0.000 0.455 103 H N 0.958 119.973 119.070 -0.091 0.000 2.321 103 H HA -0.059 4.497 4.556 0.000 0.000 0.300 103 H C 2.189 177.425 175.328 -0.153 0.000 1.087 103 H CA 1.739 57.703 56.048 -0.141 0.000 1.319 103 H CB -0.182 29.451 29.762 -0.215 0.000 1.379 103 H HN 0.395 nan 8.280 nan 0.000 0.501 104 H N -1.711 117.341 119.070 -0.029 0.000 2.448 104 H HA 0.176 4.732 4.556 0.000 0.000 0.292 104 H C 0.349 175.692 175.328 0.025 0.000 1.035 104 H CA 1.083 57.126 56.048 -0.010 0.000 1.349 104 H CB 0.239 30.143 29.762 0.238 0.000 1.425 104 H HN 0.287 nan 8.280 nan 0.000 0.539 105 C N 3.063 122.446 119.300 0.139 0.000 3.495 105 C HA 0.162 4.622 4.460 0.000 0.000 0.201 105 C C -1.037 174.021 174.990 0.112 0.000 1.408 105 C CA -1.179 57.933 59.018 0.156 0.000 1.367 105 C CB 1.197 29.122 27.740 0.308 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 0.938 178.284 177.300 0.077 0.000 1.154 106 P CA 1.764 64.895 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 4.434 4.320 0.000 0.000 0.193 107 K C 0.280 176.936 176.600 0.093 0.000 1.024 107 K CA 0.196 56.526 56.287 0.071 0.000 1.077 107 K CB -0.081 32.449 32.500 0.049 0.000 0.833 107 K HN 0.120 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 4.517 4.350 0.000 0.000 0.296 108 T C -2.131 172.721 174.700 0.254 0.000 0.940 108 T CA -1.397 60.812 62.100 0.182 0.000 1.013 108 T CB 1.127 70.149 68.868 0.256 0.000 0.912 108 T HN 0.101 nan 8.240 nan 0.000 0.484 109 P HA 0.367 nan 4.420 nan 0.000 0.272 109 P C -0.871 176.602 177.300 0.289 0.000 1.240 109 P CA -0.414 62.773 63.100 0.146 0.000 0.791 109 P CB 0.505 32.221 31.700 0.026 0.000 0.978 110 F N -1.024 118.984 119.950 0.096 0.000 2.654 110 F HA 0.652 5.179 4.527 0.000 0.000 0.308 110 F C -1.880 173.957 175.800 0.062 0.000 1.108 110 F CA -1.370 56.700 58.000 0.115 0.000 0.957 110 F CB 0.922 40.008 39.000 0.143 0.000 1.309 110 F HN 0.041 nan 8.300 nan 0.000 0.446 111 L N 3.097 124.434 121.223 0.190 0.000 2.330 111 L HA 0.542 4.883 4.340 0.000 0.000 0.271 111 L C -0.809 176.229 176.870 0.281 0.000 1.013 111 L CA -1.139 53.739 54.840 0.063 0.000 0.816 111 L CB 2.085 44.129 42.059 -0.025 0.000 1.287 111 L HN 0.727 nan 8.230 nan 0.000 0.435 112 L N 2.842 124.236 121.223 0.284 0.000 2.265 112 L HA 0.444 4.784 4.340 0.000 0.000 0.288 112 L C -0.925 176.155 176.870 0.350 0.000 1.058 112 L CA -0.504 54.609 54.840 0.454 0.000 0.809 112 L CB 1.467 43.861 42.059 0.558 0.000 1.179 112 L HN 0.321 nan 8.230 nan 0.000 0.429 113 V N 4.604 124.664 119.914 0.244 0.000 2.350 113 V HA 0.396 4.516 4.120 0.000 0.000 0.285 113 V C 0.715 176.705 176.094 -0.172 0.000 1.014 113 V CA -0.635 61.643 62.300 -0.036 0.000 0.831 113 V CB 1.332 33.072 31.823 -0.139 0.000 1.000 113 V HN 0.869 nan 8.190 nan 0.000 0.433 114 G N 2.844 111.463 108.800 -0.301 0.000 2.380 114 G HA2 0.479 4.439 3.960 0.000 0.000 0.262 114 G HA3 0.479 4.439 3.960 0.000 0.000 0.262 114 G C -0.162 174.467 174.900 -0.451 0.000 1.243 114 G CA 0.064 44.802 45.100 -0.603 0.000 0.865 114 G HN 0.568 nan 8.290 nan 0.000 0.513 115 T N 0.937 115.204 114.554 -0.479 0.000 2.942 115 T HA 0.394 4.744 4.350 0.000 0.000 0.289 115 T C 0.258 174.858 174.700 -0.166 0.000 1.044 115 T CA -0.245 61.704 62.100 -0.252 0.000 1.023 115 T CB 1.131 69.881 68.868 -0.197 0.000 1.123 115 T HN 0.710 nan 8.240 nan 0.000 0.512 116 Q N 0.682 120.420 119.800 -0.103 0.000 2.457 116 Q HA -0.194 4.146 4.340 0.000 0.000 0.283 116 Q C 1.201 177.159 176.000 -0.069 0.000 1.234 116 Q CA 0.606 56.367 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 -1.992 118.531 120.570 -0.079 0.000 2.454 117 I HA -0.229 3.941 4.170 0.000 0.000 0.254 117 I C 1.863 177.949 176.117 -0.052 0.000 1.156 117 I CA 1.832 63.096 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 2.341 122.701 120.400 -0.066 0.000 2.265 118 D HA -0.215 4.425 4.640 0.000 0.000 0.208 118 D C 2.014 178.282 176.300 -0.054 0.000 0.977 118 D CA 1.258 55.217 54.000 -0.068 0.000 0.871 118 D CB -0.434 40.305 40.800 -0.102 0.000 0.925 118 D HN 0.518 nan 8.370 nan 0.000 0.485 119 L N -0.138 121.057 121.223 -0.047 0.000 2.509 119 L HA 0.122 4.462 4.340 0.000 0.000 0.222 119 L C 2.752 179.611 176.870 -0.019 0.000 1.123 119 L CA -0.077 54.745 54.840 -0.030 0.000 0.856 119 L CB -0.279 41.767 42.059 -0.021 0.000 0.985 119 L HN -0.083 nan 8.230 nan 0.000 0.456 120 R N 0.492 120.980 120.500 -0.021 0.000 2.200 120 R HA -0.160 4.181 4.340 0.000 0.000 0.234 120 R C 0.813 177.106 176.300 -0.012 0.000 1.127 120 R CA 1.404 57.496 56.100 -0.013 0.000 0.989 120 R CB 0.094 30.387 30.300 -0.012 0.000 0.869 120 R HN 0.310 nan 8.270 nan 0.000 0.459 121 D N -0.430 119.961 120.400 -0.015 0.000 2.398 121 D HA -0.018 4.622 4.640 0.000 0.000 0.210 121 D C -0.666 175.626 176.300 -0.012 0.000 1.094 121 D CA 0.040 54.033 54.000 -0.013 0.000 0.839 121 D CB 0.204 40.995 40.800 -0.014 0.000 0.963 121 D HN 0.197 nan 8.370 nan 0.000 0.506 122 D N 1.419 121.811 120.400 -0.013 0.000 2.342 122 D HA 0.047 4.687 4.640 0.000 0.000 0.260 122 D C -1.495 174.802 176.300 -0.006 0.000 1.278 122 D CA -1.596 52.398 54.000 -0.011 0.000 0.910 122 D CB 1.583 42.376 40.800 -0.012 0.000 1.079 122 D HN -0.158 nan 8.370 nan 0.000 0.496 123 P HA -0.288 nan 4.420 nan 0.000 0.219 123 P C 1.381 178.682 177.300 0.001 0.000 1.161 123 P CA 1.296 64.395 63.100 -0.002 0.000 0.909 123 P CB 0.072 31.771 31.700 -0.002 0.000 0.793 124 S N -2.084 113.617 115.700 0.002 0.000 2.383 124 S HA -0.168 4.302 4.470 0.000 0.000 0.229 124 S C 1.877 176.481 174.600 0.007 0.000 1.030 124 S CA 2.177 60.380 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 4.479 4.350 0.000 0.000 0.264 125 T C 1.735 176.439 174.700 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 68.553 68.868 0.005 0.000 0.870 125 T HN 0.414 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 3.988 4.170 0.000 0.000 0.243 126 I C 2.826 178.946 176.117 0.005 0.000 1.085 126 I CA 1.450 62.752 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 1.938 122.142 120.200 0.005 0.000 2.085 127 E HA -0.268 4.082 4.350 0.000 0.000 0.194 127 E C 2.087 178.692 176.600 0.008 0.000 0.994 127 E CA 1.511 57.915 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 0.183 120.590 120.400 0.011 0.000 2.103 128 K HA -0.046 4.274 4.320 0.000 0.000 0.204 128 K C 2.368 178.976 176.600 0.015 0.000 1.052 128 K CA 0.891 57.186 56.287 0.013 0.000 0.945 128 K CB -0.042 32.468 32.500 0.016 0.000 0.722 128 K HN 0.196 nan 8.250 nan 0.000 0.443 129 L N 0.561 121.793 121.223 0.015 0.000 2.056 129 L HA -0.157 4.183 4.340 0.000 0.000 0.207 129 L C 2.580 179.457 176.870 0.013 0.000 1.078 129 L CA 0.996 55.845 54.840 0.016 0.000 0.749 129 L CB -0.568 41.501 42.059 0.016 0.000 0.901 129 L HN 0.200 nan 8.230 nan 0.000 0.433 130 A N 0.260 123.085 122.820 0.009 0.000 1.940 130 A HA -0.250 4.070 4.320 0.000 0.000 0.219 130 A C 2.234 179.823 177.584 0.008 0.000 1.176 130 A CA 1.788 53.829 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 0.336 nan 8.150 nan 0.000 0.446 131 K N -0.239 120.166 120.400 0.009 0.000 2.360 131 K HA -0.044 4.277 4.320 0.000 0.000 0.201 131 K C 0.635 177.241 176.600 0.010 0.000 1.046 131 K CA 1.020 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 0.674 119.381 118.700 0.012 0.000 2.214 132 N HA 0.055 4.795 4.740 0.000 0.000 0.214 132 N C -0.793 174.725 175.510 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 39.247 38.487 0.018 0.000 1.020 132 N HN 0.036 nan 8.380 nan 0.000 0.509 133 K N 0.439 120.845 120.400 0.010 0.000 3.117 133 K HA -0.217 4.103 4.320 0.000 0.000 0.269 133 K C -0.516 176.090 176.600 0.009 0.000 1.098 133 K CA 0.733 57.025 56.287 0.008 0.000 0.785 133 K CB -1.329 31.175 32.500 0.007 0.000 1.242 133 K HN 0.418 nan 8.250 nan 0.000 0.491 134 Q N -0.056 119.751 119.800 0.011 0.000 2.399 134 Q HA 0.601 4.941 4.340 0.000 0.000 0.276 134 Q C -0.839 175.165 176.000 0.007 0.000 1.098 134 Q CA -1.206 54.604 55.803 0.012 0.000 0.827 134 Q CB 2.124 30.875 28.738 0.021 0.000 1.386 134 Q HN -0.047 nan 8.270 nan 0.000 0.443 135 K N 0.530 120.932 120.400 0.002 0.000 2.433 135 K HA 0.548 4.869 4.320 0.000 0.000 0.252 135 K C -2.613 173.981 176.600 -0.010 0.000 1.015 135 K CA -1.741 54.543 56.287 -0.004 0.000 0.860 135 K CB 0.967 33.460 32.500 -0.011 0.000 1.359 135 K HN 0.329 nan 8.250 nan 0.000 0.452 136 P HA 0.213 nan 4.420 nan 0.000 0.274 136 P C -0.444 176.825 177.300 -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 -0.073 0.000 2.556 137 I HA 0.091 4.261 4.170 0.000 0.000 0.284 137 I C 1.345 177.394 176.117 -0.113 0.000 1.114 137 I CA 0.428 61.612 61.300 -0.192 0.000 1.418 137 I CB -0.198 37.615 38.000 -0.312 0.000 1.394 137 I HN 0.309 nan 8.210 nan 0.000 0.552 138 T N 7.706 122.175 114.554 -0.142 0.000 2.928 138 T HA 0.343 4.693 4.350 0.000 0.000 0.284 138 T C -1.283 173.366 174.700 -0.084 0.000 1.008 138 T CA -1.884 60.172 62.100 -0.074 0.000 1.057 138 T CB 1.466 70.298 68.868 -0.061 0.000 1.018 138 T HN 0.434 nan 8.240 nan 0.000 0.493 139 P HA -0.085 nan 4.420 nan 0.000 0.219 139 P C 0.765 178.023 177.300 -0.071 0.000 1.146 139 P CA 1.094 64.217 63.100 0.038 0.000 0.808 139 P CB 0.366 32.177 31.700 0.185 0.000 0.779 140 E N -0.143 120.029 120.200 -0.047 0.000 2.051 140 E HA -0.105 4.245 4.350 0.000 0.000 0.192 140 E C 2.205 178.759 176.600 -0.078 0.000 0.991 140 E CA 1.749 58.123 56.400 -0.043 0.000 0.799 140 E CB -1.548 28.137 29.700 -0.025 0.000 0.748 140 E HN 0.226 nan 8.360 nan 0.000 0.449 141 T N 0.485 114.973 114.554 -0.109 0.000 2.788 141 T HA -0.146 4.204 4.350 0.000 0.000 0.268 141 T C 1.875 176.516 174.700 -0.099 0.000 1.044 141 T CA 1.309 63.347 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 1.651 124.300 122.820 -0.285 0.000 1.897 142 A HA -0.071 4.249 4.320 0.000 0.000 0.215 142 A C 2.193 179.594 177.584 -0.306 0.000 1.181 142 A CA 1.332 53.140 52.037 -0.382 0.000 0.620 142 A CB -0.478 17.878 19.000 -1.074 0.000 0.821 142 A HN 0.541 nan 8.150 nan 0.000 0.443 143 E N -0.315 119.724 120.200 -0.268 0.000 2.153 143 E HA -0.213 4.137 4.350 0.000 0.000 0.194 143 E C 2.032 178.624 176.600 -0.013 0.000 0.988 143 E CA 1.359 57.724 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 0.778 121.167 120.400 -0.018 0.000 2.001 144 K HA -0.163 4.157 4.320 0.000 0.000 0.208 144 K C 2.188 178.795 176.600 0.012 0.000 1.048 144 K CA 0.841 57.130 56.287 0.003 0.000 0.932 144 K CB -0.121 32.383 32.500 0.007 0.000 0.715 144 K HN 0.027 nan 8.250 nan 0.000 0.437 145 L N 0.997 122.236 121.223 0.027 0.000 2.127 145 L HA -0.121 4.219 4.340 0.000 0.000 0.211 145 L C 2.089 178.972 176.870 0.023 0.000 1.089 145 L CA 1.857 56.693 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 0.250 nan 8.230 nan 0.000 0.434 146 A N -0.416 122.435 122.820 0.051 0.000 1.902 146 A HA -0.198 4.122 4.320 0.000 0.000 0.217 146 A C 2.394 180.001 177.584 0.037 0.000 1.181 146 A CA 1.699 53.786 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 0.502 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 4.239 4.340 0.000 0.000 0.232 147 R C 1.657 177.964 176.300 0.012 0.000 1.131 147 R CA 1.439 57.543 56.100 0.008 0.000 0.955 147 R CB -0.561 29.743 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 4.503 4.640 0.000 0.000 0.196 148 D C 1.775 178.093 176.300 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 -0.349 120.912 121.223 0.063 0.000 2.591 149 L HA 0.106 4.447 4.340 0.000 0.000 0.228 149 L C 0.090 177.084 176.870 0.206 0.000 1.133 149 L CA 0.050 54.975 54.840 0.143 0.000 0.880 149 L CB -0.239 41.942 42.059 0.202 0.000 1.033 149 L HN -0.014 nan 8.230 nan 0.000 0.450 150 K N 0.196 120.642 120.400 0.077 0.000 3.372 150 K HA -0.161 4.159 4.320 0.000 0.000 0.272 150 K C 0.086 176.555 176.600 -0.220 0.000 1.037 150 K CA 0.272 56.552 56.287 -0.011 0.000 0.777 150 K CB -1.446 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 0.008 122.608 122.820 -0.367 0.000 2.271 151 A HA 0.434 4.754 4.320 0.000 0.000 0.288 151 A C 1.497 178.793 177.584 -0.481 0.000 1.094 151 A CA -0.432 51.040 52.037 -0.941 0.000 0.828 151 A CB 0.853 19.559 19.000 -0.490 0.000 1.091 151 A HN 0.121 nan 8.150 nan 0.000 0.493 152 V N 0.460 120.099 119.914 -0.459 0.000 2.626 152 V HA -0.007 4.113 4.120 0.000 0.000 0.252 152 V C 0.922 176.933 176.094 -0.138 0.000 1.067 152 V CA 2.354 64.518 62.300 -0.226 0.000 1.081 152 V CB -1.662 30.057 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 0.143 4.463 4.320 0.000 0.000 0.377 153 K C -1.670 174.980 176.600 0.084 0.000 1.081 153 K CA -0.830 55.450 56.287 -0.013 0.000 0.823 153 K CB 0.743 33.230 32.500 -0.022 0.000 1.496 153 K HN -0.137 nan 8.250 nan 0.000 0.480 154 Y N 1.235 121.535 120.300 0.000 0.000 2.409 154 Y HA 0.618 5.168 4.550 0.000 0.000 0.339 154 Y C -0.954 174.951 175.900 0.009 0.000 1.033 154 Y CA -0.204 57.924 58.100 0.047 0.000 1.094 154 Y CB 1.849 40.367 38.460 0.097 0.000 1.210 154 Y HN 0.677 nan 8.280 nan 0.000 0.456 155 V N 1.892 121.332 119.914 -0.790 0.000 3.114 155 V HA 0.714 4.834 4.120 0.000 0.000 0.308 155 V C -1.287 174.247 176.094 -0.933 0.000 1.168 155 V CA -1.024 60.860 62.300 -0.694 0.000 1.015 155 V CB 2.101 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 0.891 120.737 120.200 -0.590 0.000 2.369 156 E HA 0.829 5.179 4.350 0.000 0.000 0.270 156 E C -1.172 175.282 176.600 -0.244 0.000 0.909 156 E CA -0.553 55.602 56.400 -0.408 0.000 0.775 156 E CB 2.492 32.042 29.700 -0.249 0.000 1.270 156 E HN 1.262 nan 8.360 nan 0.000 0.445 157 C N -0.823 118.363 119.300 -0.189 0.000 3.306 157 C HA 0.809 5.269 4.460 0.000 0.000 0.335 157 C C -0.946 173.987 174.990 -0.094 0.000 1.382 157 C CA -0.878 58.068 59.018 -0.121 0.000 1.254 157 C CB 1.276 28.950 27.740 -0.109 0.000 1.555 157 C HN 0.624 nan 8.230 nan 0.000 0.463 158 S N 0.055 115.718 115.700 -0.061 0.000 2.647 158 S HA 0.667 5.137 4.470 0.000 0.000 0.300 158 S C 0.653 175.233 174.600 -0.033 0.000 1.129 158 S CA 0.326 58.487 58.200 -0.065 0.000 1.029 158 S CB 1.468 64.618 63.200 -0.083 0.000 1.007 158 S HN 2.082 nan 8.310 nan 0.000 0.484 159 A N 4.634 127.451 122.820 -0.005 0.000 1.898 159 A HA 0.045 4.365 4.320 0.000 0.000 0.216 159 A C 1.915 179.530 177.584 0.052 0.000 1.181 159 A CA 1.492 53.590 52.037 0.101 0.000 0.620 159 A CB -0.824 18.303 19.000 0.211 0.000 0.819 159 A HN 0.926 nan 8.150 nan 0.000 0.442 160 L N -0.697 120.336 121.223 -0.316 0.000 1.989 160 L HA -0.128 4.212 4.340 0.000 0.000 0.211 160 L C 2.410 179.079 176.870 -0.334 0.000 1.071 160 L CA 2.891 57.216 54.840 -0.857 0.000 0.749 160 L CB -0.981 40.555 42.059 -0.871 0.000 0.890 160 L HN 0.300 nan 8.230 nan 0.000 0.431 161 T N -1.578 112.859 114.554 -0.195 0.000 3.014 161 T HA -0.024 4.326 4.350 0.000 0.000 0.263 161 T C 0.870 175.551 174.700 -0.031 0.000 1.078 161 T CA 0.811 62.852 62.100 -0.097 0.000 1.135 161 T CB 0.066 68.881 68.868 -0.088 0.000 0.895 161 T HN 0.548 nan 8.240 nan 0.000 0.480 162 Q N -0.419 119.377 119.800 -0.008 0.000 2.342 162 Q HA -0.157 4.183 4.340 0.000 0.000 0.196 162 Q C 0.195 176.208 176.000 0.023 0.000 0.629 162 Q CA 0.600 56.425 55.803 0.037 0.000 1.365 162 Q CB -1.310 27.460 28.738 0.055 0.000 1.406 162 Q HN 0.490 nan 8.270 nan 0.000 0.840 163 K N 0.719 121.114 120.400 -0.007 0.000 2.447 163 K HA 0.180 4.501 4.320 0.000 0.000 0.281 163 K C 1.206 177.793 176.600 -0.022 0.000 1.031 163 K CA 1.301 57.579 56.287 -0.015 0.000 1.019 163 K CB 0.043 32.524 32.500 -0.031 0.000 0.918 163 K HN 0.347 nan 8.250 nan 0.000 0.476 164 G N 3.787 112.577 108.800 -0.018 0.000 2.196 164 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 164 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 164 G C 0.652 175.536 174.900 -0.028 0.000 0.975 164 G CA 0.483 45.559 45.100 -0.040 0.000 0.648 164 G HN 0.647 nan 8.290 nan 0.000 0.538 165 L N -0.489 120.753 121.223 0.032 0.000 2.005 165 L HA -0.053 4.287 4.340 0.000 0.000 0.207 165 L C 3.013 179.980 176.870 0.161 0.000 1.072 165 L CA 2.173 57.074 54.840 0.102 0.000 0.744 165 L CB -0.380 41.786 42.059 0.178 0.000 0.895 165 L HN 0.176 nan 8.230 nan 0.000 0.433 166 K N -0.091 120.429 120.400 0.200 0.000 2.032 166 K HA -0.249 4.071 4.320 0.000 0.000 0.209 166 K C 1.733 178.412 176.600 0.132 0.000 1.048 166 K CA 1.868 58.309 56.287 0.258 0.000 0.927 166 K CB -0.996 31.626 32.500 0.203 0.000 0.712 166 K HN 0.307 nan 8.250 nan 0.000 0.441 167 N N 1.056 119.783 118.700 0.046 0.000 2.104 167 N HA -0.150 4.590 4.740 0.000 0.000 0.190 167 N C 1.694 177.146 175.510 -0.097 0.000 1.024 167 N CA 1.346 54.385 53.050 -0.019 0.000 0.853 167 N CB -0.125 38.337 38.487 -0.042 0.000 1.008 167 N HN -0.078 nan 8.380 nan 0.000 0.424 168 V N -0.065 119.746 119.914 -0.172 0.000 2.278 168 V HA -0.265 3.855 4.120 0.000 0.000 0.251 168 V C 1.749 177.552 176.094 -0.485 0.000 1.062 168 V CA 1.885 63.963 62.300 -0.369 0.000 1.038 168 V CB -0.809 30.694 31.823 -0.533 0.000 0.646 168 V HN 0.303 nan 8.190 nan 0.000 0.447 169 F N -0.173 119.597 119.950 -0.299 0.000 2.456 169 F HA -0.047 4.480 4.527 0.000 0.000 0.298 169 F C 2.205 177.919 175.800 -0.144 0.000 1.104 169 F CA 1.068 58.884 58.000 -0.305 0.000 1.435 169 F CB -0.399 38.198 39.000 -0.671 0.000 1.078 169 F HN 0.187 nan 8.300 nan 0.000 0.546 170 D N 0.236 120.653 120.400 0.028 0.000 2.097 170 D HA -0.122 4.518 4.640 0.000 0.000 0.197 170 D C 2.147 178.412 176.300 -0.058 0.000 0.984 170 D CA 1.039 55.046 54.000 0.012 0.000 0.826 170 D CB -0.215 40.598 40.800 0.021 0.000 0.973 170 D HN 0.206 nan 8.370 nan 0.000 0.460 171 E N 0.929 121.075 120.200 -0.091 0.000 2.110 171 E HA -0.110 4.240 4.350 0.000 0.000 0.193 171 E C 2.101 178.631 176.600 -0.117 0.000 0.988 171 E CA 0.710 57.045 56.400 -0.109 0.000 0.804 171 E CB -0.264 29.360 29.700 -0.127 0.000 0.745 171 E HN 0.189 nan 8.360 nan 0.000 0.458 172 A N 1.370 124.105 122.820 -0.141 0.000 1.883 172 A HA -0.187 4.133 4.320 0.000 0.000 0.217 172 A C 2.352 179.892 177.584 -0.075 0.000 1.186 172 A CA 1.346 53.314 52.037 -0.116 0.000 0.624 172 A CB -0.710 18.203 19.000 -0.144 0.000 0.822 172 A HN 0.177 nan 8.150 nan 0.000 0.444 173 I N -0.516 120.012 120.570 -0.070 0.000 2.142 173 I HA -0.265 3.905 4.170 0.000 0.000 0.240 173 I C 2.459 178.470 176.117 -0.177 0.000 1.078 173 I CA 1.229 62.461 61.300 -0.114 0.000 1.343 173 I CB -0.399 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 0.573 121.693 121.223 -0.172 0.000 2.013 174 L HA -0.266 4.074 4.340 0.000 0.000 0.212 174 L C 2.843 179.649 176.870 -0.107 0.000 1.073 174 L CA 1.579 56.326 54.840 -0.155 0.000 0.753 174 L CB -0.754 41.237 42.059 -0.114 0.000 0.890 174 L HN 0.282 nan 8.230 nan 0.000 0.432 175 A N -0.229 122.537 122.820 -0.090 0.000 1.933 175 A HA -0.166 4.154 4.320 0.000 0.000 0.218 175 A C 2.477 180.029 177.584 -0.053 0.000 1.175 175 A CA 1.713 53.708 52.037 -0.070 0.000 0.628 175 A CB -0.662 18.295 19.000 -0.072 0.000 0.814 175 A HN 0.431 nan 8.150 nan 0.000 0.444 176 A N -0.424 122.363 122.820 -0.056 0.000 2.015 176 A HA 0.073 4.393 4.320 0.000 0.000 0.219 176 A C 2.044 179.612 177.584 -0.028 0.000 1.163 176 A CA 1.238 53.254 52.037 -0.035 0.000 0.646 176 A CB -0.500 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 -0.237 120.957 121.223 -0.049 0.000 2.217 177 L HA -0.059 4.281 4.340 0.000 0.000 0.211 177 L C 1.017 177.882 176.870 -0.009 0.000 1.107 177 L CA 0.126 54.951 54.840 -0.026 0.000 0.783 177 L CB -0.527 41.496 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 4.350 4.350 0.000 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