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 3eg5_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 TQRGLKNVFD 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 2.629 122.447 119.800 0.030 0.000 2.288 2 Q HA 0.739 5.079 4.340 0.000 0.000 0.254 2 Q C -0.694 175.334 176.000 0.046 0.000 0.932 2 Q CA 0.088 55.914 55.803 0.038 0.000 0.902 2 Q CB 1.664 30.417 28.738 0.025 0.000 1.203 2 Q HN 0.751 nan 8.270 nan 0.000 0.415 3 T N -1.607 112.987 114.554 0.066 0.000 2.792 3 T HA 0.489 4.839 4.350 0.000 0.000 0.303 3 T C -0.259 174.497 174.700 0.094 0.000 1.310 3 T CA -0.880 61.271 62.100 0.084 0.000 1.007 3 T CB 0.514 69.446 68.868 0.107 0.000 1.335 3 T HN 0.417 nan 8.240 nan 0.000 0.504 4 I N 1.719 122.358 120.570 0.114 0.000 2.471 4 I HA 0.179 4.349 4.170 0.000 0.000 0.294 4 I C 0.778 176.962 176.117 0.111 0.000 1.123 4 I CA -0.197 61.167 61.300 0.107 0.000 1.336 4 I CB 0.264 38.340 38.000 0.128 0.000 1.430 4 I HN 0.476 nan 8.210 nan 0.000 0.533 5 K N 6.594 127.035 120.400 0.069 0.000 2.349 5 K HA 0.207 4.527 4.320 0.000 0.000 0.289 5 K C -0.873 175.721 176.600 -0.011 0.000 1.064 5 K CA -0.315 56.007 56.287 0.058 0.000 0.947 5 K CB 0.648 33.099 32.500 -0.081 0.000 1.007 5 K HN 0.670 nan 8.250 nan 0.000 0.478 6 C N 5.839 125.201 119.300 0.103 0.000 2.316 6 C HA 0.499 4.959 4.460 0.000 0.000 0.324 6 C C -0.733 174.334 174.990 0.128 0.000 1.226 6 C CA -0.625 58.434 59.018 0.070 0.000 1.450 6 C CB 0.082 27.926 27.740 0.174 0.000 2.123 6 C HN 0.587 nan 8.230 nan 0.000 0.454 7 V N 6.782 126.662 119.914 -0.056 0.000 2.472 7 V HA 0.523 4.643 4.120 0.000 0.000 0.290 7 V C -0.072 176.158 176.094 0.226 0.000 1.037 7 V CA -0.352 62.009 62.300 0.101 0.000 0.908 7 V CB 1.760 33.582 31.823 -0.002 0.000 0.985 7 V HN 0.704 nan 8.190 nan 0.000 0.454 8 V N 5.755 125.820 119.914 0.252 0.000 2.384 8 V HA 0.653 4.773 4.120 0.000 0.000 0.287 8 V C -0.127 176.024 176.094 0.096 0.000 1.020 8 V CA -0.465 61.938 62.300 0.170 0.000 0.850 8 V CB 1.517 33.436 31.823 0.160 0.000 0.987 8 V HN 0.761 nan 8.190 nan 0.000 0.436 9 V N 1.717 121.604 119.914 -0.044 0.000 3.102 9 V HA 1.164 5.284 4.120 0.000 0.000 0.312 9 V C -0.016 175.652 176.094 -0.710 0.000 1.135 9 V CA -0.148 61.930 62.300 -0.370 0.000 1.022 9 V CB 1.723 33.321 31.823 -0.376 0.000 1.056 9 V HN 1.495 nan 8.190 nan 0.000 0.436 10 G N 0.712 108.694 108.800 -1.365 0.000 2.350 10 G HA2 0.346 4.306 3.960 0.000 0.000 0.305 10 G HA3 0.346 4.306 3.960 0.000 0.000 0.305 10 G C -1.571 173.092 174.900 -0.395 0.000 1.479 10 G CA -0.615 43.812 45.100 -1.121 0.000 0.949 10 G HN 0.977 nan 8.290 nan 0.000 0.651 11 D N -0.194 120.355 120.400 0.248 0.000 2.429 11 D HA 0.406 5.046 4.640 0.000 0.000 0.233 11 D C 1.409 177.848 176.300 0.232 0.000 1.202 11 D CA 1.462 55.709 54.000 0.412 0.000 0.879 11 D CB 0.409 41.426 40.800 0.362 0.000 1.212 11 D HN 0.782 nan 8.370 nan 0.000 0.465 12 G N -0.346 108.605 108.800 0.252 0.000 2.491 12 G HA2 0.355 4.315 3.960 0.000 0.000 0.238 12 G HA3 0.355 4.315 3.960 0.000 0.000 0.238 12 G C 0.599 175.580 174.900 0.135 0.000 1.277 12 G CA 0.088 45.321 45.100 0.222 0.000 0.851 12 G HN 0.995 nan 8.290 nan 0.000 0.573 13 A N 0.706 123.576 122.820 0.084 0.000 2.826 13 A HA -0.167 4.153 4.320 0.000 0.000 0.274 13 A C 1.662 179.239 177.584 -0.012 0.000 1.443 13 A CA 1.144 53.116 52.037 -0.108 0.000 0.833 13 A CB -1.728 17.120 19.000 -0.253 0.000 1.023 13 A HN 1.262 nan 8.150 nan 0.000 0.600 14 V N -1.541 118.403 119.914 0.049 0.000 2.725 14 V HA 0.402 4.522 4.120 0.000 0.000 0.247 14 V C 2.031 178.145 176.094 0.032 0.000 1.058 14 V CA 2.066 64.398 62.300 0.054 0.000 1.080 14 V CB 0.305 32.171 31.823 0.071 0.000 0.713 14 V HN 2.289 nan 8.190 nan 0.000 0.465 15 G N -0.137 108.687 108.800 0.041 0.000 2.147 15 G HA2 -0.171 3.789 3.960 0.000 0.000 0.128 15 G HA3 -0.171 3.789 3.960 0.000 0.000 0.128 15 G C 0.583 175.508 174.900 0.041 0.000 1.026 15 G CA 0.321 45.449 45.100 0.048 0.000 0.693 15 G HN 0.401 nan 8.290 nan 0.000 0.499 16 K N -0.138 120.287 120.400 0.042 0.000 2.002 16 K HA -0.018 4.302 4.320 0.000 0.000 0.209 16 K C 2.607 179.234 176.600 0.044 0.000 1.048 16 K CA 1.947 58.260 56.287 0.043 0.000 0.930 16 K CB -0.309 32.217 32.500 0.042 0.000 0.714 16 K HN 0.271 nan 8.250 nan 0.000 0.438 17 T N 0.915 115.495 114.554 0.044 0.000 2.708 17 T HA -0.183 4.167 4.350 0.000 0.000 0.266 17 T C 2.163 176.813 174.700 -0.084 0.000 1.037 17 T CA 1.348 63.451 62.100 0.004 0.000 1.146 17 T CB -0.533 68.356 68.868 0.036 0.000 0.865 17 T HN 0.295 nan 8.240 nan 0.000 0.435 18 C N 0.993 120.241 119.300 -0.088 0.000 2.413 18 C HA -0.004 4.456 4.460 0.000 0.000 0.276 18 C C 2.680 177.654 174.990 -0.025 0.000 1.248 18 C CA 0.386 59.304 59.018 -0.167 0.000 1.742 18 C CB -1.435 26.187 27.740 -0.197 0.000 2.017 18 C HN 0.564 nan 8.230 nan 0.000 0.481 19 L N 0.019 121.269 121.223 0.045 0.000 2.042 19 L HA -0.162 4.178 4.340 0.000 0.000 0.210 19 L C 2.322 179.272 176.870 0.132 0.000 1.076 19 L CA 1.623 56.535 54.840 0.120 0.000 0.749 19 L CB -0.296 41.827 42.059 0.107 0.000 0.893 19 L HN 0.190 nan 8.230 nan 0.000 0.432 20 L N -0.415 120.805 121.223 -0.006 0.000 2.044 20 L HA -0.155 4.185 4.340 0.000 0.000 0.205 20 L C 2.433 179.071 176.870 -0.387 0.000 1.075 20 L CA 1.390 56.104 54.840 -0.209 0.000 0.747 20 L CB -1.055 40.758 42.059 -0.409 0.000 0.903 20 L HN 0.210 nan 8.230 nan 0.000 0.435 21 I N -1.069 119.280 120.570 -0.369 0.000 2.142 21 I HA -0.260 3.910 4.170 0.000 0.000 0.240 21 I C 2.743 178.780 176.117 -0.133 0.000 1.078 21 I CA 1.516 62.644 61.300 -0.286 0.000 1.343 21 I CB -1.501 36.377 38.000 -0.202 0.000 1.046 21 I HN 0.275 nan 8.210 nan 0.000 0.405 22 S N 0.082 115.763 115.700 -0.031 0.000 2.370 22 S HA -0.266 4.204 4.470 0.000 0.000 0.226 22 S C 2.238 176.881 174.600 0.072 0.000 1.033 22 S CA 1.433 59.679 58.200 0.077 0.000 1.011 22 S CB -0.518 62.798 63.200 0.194 0.000 0.852 22 S HN 0.468 nan 8.310 nan 0.000 0.457 23 Y N 2.293 122.546 120.300 -0.078 0.000 2.220 23 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 23 Y C 2.687 178.478 175.900 -0.182 0.000 1.129 23 Y CA 2.096 60.119 58.100 -0.129 0.000 1.161 23 Y CB -0.915 37.388 38.460 -0.262 0.000 0.997 23 Y HN 0.480 nan 8.280 nan 0.000 0.522 24 T N -5.050 109.276 114.554 -0.380 0.000 3.057 24 T HA 0.040 4.390 4.350 0.000 0.000 0.254 24 T C 1.557 176.106 174.700 -0.253 0.000 1.094 24 T CA 1.163 63.008 62.100 -0.427 0.000 1.088 24 T CB -0.242 68.451 68.868 -0.292 0.000 0.934 24 T HN 0.268 nan 8.240 nan 0.000 0.497 25 T N 0.681 115.130 114.554 -0.174 0.000 3.016 25 T HA 0.216 4.566 4.350 0.000 0.000 0.271 25 T C 0.311 174.970 174.700 -0.068 0.000 0.968 25 T CA 0.008 62.046 62.100 -0.102 0.000 0.891 25 T CB -0.348 68.480 68.868 -0.066 0.000 1.149 25 T HN 0.298 nan 8.240 nan 0.000 0.524 26 N N 1.442 120.105 118.700 -0.060 0.000 2.753 26 N HA -0.120 4.620 4.740 0.000 0.000 0.251 26 N C -0.598 174.927 175.510 0.025 0.000 1.097 26 N CA 1.116 54.159 53.050 -0.012 0.000 0.786 26 N CB -0.798 37.674 38.487 -0.025 0.000 1.137 26 N HN 0.576 nan 8.380 nan 0.000 0.566 27 K N -0.328 120.091 120.400 0.031 0.000 2.328 27 K HA 0.496 4.816 4.320 0.000 0.000 0.246 27 K C -0.778 175.897 176.600 0.124 0.000 0.955 27 K CA -0.633 55.694 56.287 0.067 0.000 0.817 27 K CB 1.679 34.197 32.500 0.030 0.000 1.208 27 K HN -0.001 nan 8.250 nan 0.000 0.432 28 F N 4.125 124.073 119.950 -0.003 0.000 2.403 28 F HA 0.306 4.833 4.527 0.000 0.000 0.355 28 F C -2.036 173.771 175.800 0.012 0.000 1.119 28 F CA -2.174 55.829 58.000 0.005 0.000 1.007 28 F CB 0.962 39.967 39.000 0.009 0.000 1.194 28 F HN 0.293 nan 8.300 nan 0.000 0.443 29 P HA 0.134 nan 4.420 nan 0.000 0.271 29 P C 0.074 177.252 177.300 -0.202 0.000 1.226 29 P CA -0.035 62.943 63.100 -0.203 0.000 0.765 29 P CB 1.429 33.004 31.700 -0.208 0.000 0.835 30 S N 1.796 117.511 115.700 0.026 0.000 2.362 30 S HA -0.079 4.391 4.470 0.000 0.000 0.221 30 S C 0.820 175.469 174.600 0.082 0.000 1.032 30 S CA 0.214 58.490 58.200 0.126 0.000 0.973 30 S CB -0.483 62.796 63.200 0.132 0.000 0.849 30 S HN 0.624 nan 8.310 nan 0.000 0.465 31 E N 0.688 120.918 120.200 0.049 0.000 2.398 31 E HA 0.071 4.421 4.350 0.000 0.000 0.263 31 E C -1.277 175.378 176.600 0.092 0.000 1.046 31 E CA -0.422 56.016 56.400 0.064 0.000 0.908 31 E CB 0.317 30.034 29.700 0.029 0.000 0.963 31 E HN 0.443 nan 8.360 nan 0.000 0.431 32 Y N 3.926 124.220 120.300 -0.011 0.000 2.328 32 Y HA 0.401 4.951 4.550 0.000 0.000 0.337 32 Y C -1.308 174.590 175.900 -0.003 0.000 1.008 32 Y CA -0.734 57.359 58.100 -0.012 0.000 1.129 32 Y CB 0.935 39.402 38.460 0.011 0.000 1.185 32 Y HN 0.169 nan 8.280 nan 0.000 0.476 33 V N 8.829 128.444 119.914 -0.499 0.000 2.482 33 V HA 0.361 4.481 4.120 0.000 0.000 0.295 33 V C -2.318 173.404 176.094 -0.620 0.000 1.026 33 V CA -1.927 60.068 62.300 -0.508 0.000 0.856 33 V CB 1.509 33.197 31.823 -0.224 0.000 1.001 33 V HN 0.740 nan 8.190 nan 0.000 0.424 34 P HA 0.209 nan 4.420 nan 0.000 0.267 34 P C 0.035 177.253 177.300 -0.138 0.000 1.209 34 P CA 0.135 63.032 63.100 -0.338 0.000 0.763 34 P CB 0.236 31.850 31.700 -0.144 0.000 0.816 35 T N -0.551 113.971 114.554 -0.053 0.000 2.856 35 T HA 0.284 4.634 4.350 0.000 0.000 0.292 35 T C 1.306 175.949 174.700 -0.096 0.000 0.980 35 T CA -0.684 61.377 62.100 -0.064 0.000 1.091 35 T CB 1.017 69.880 68.868 -0.008 0.000 0.936 35 T HN 0.205 nan 8.240 nan 0.000 0.503 36 V N 0.170 119.947 119.914 -0.229 0.000 2.278 36 V HA 0.446 4.566 4.120 0.000 0.000 0.238 36 V C 0.280 176.315 176.094 -0.098 0.000 1.039 36 V CA 0.350 62.408 62.300 -0.404 0.000 1.017 36 V CB -1.124 30.354 31.823 -0.575 0.000 0.657 36 V HN 0.987 nan 8.190 nan 0.000 0.462 37 F N -1.381 118.465 119.950 -0.174 0.000 2.654 37 F HA 0.834 5.361 4.527 -0.000 0.000 0.314 37 F C -1.707 174.027 175.800 -0.110 0.000 1.116 37 F CA -1.153 56.791 58.000 -0.093 0.000 1.017 37 F CB 0.938 39.899 39.000 -0.065 0.000 1.285 37 F HN 0.051 nan 8.300 nan 0.000 0.448 38 D N 2.002 122.412 120.400 0.016 0.000 2.756 38 D HA 0.305 4.945 4.640 0.000 0.000 0.226 38 D C -1.470 174.661 176.300 -0.283 0.000 1.186 38 D CA -0.595 53.275 54.000 -0.216 0.000 0.845 38 D CB 2.459 43.090 40.800 -0.282 0.000 1.610 38 D HN 0.495 nan 8.370 nan 0.000 0.465 39 N N 0.633 119.030 118.700 -0.505 0.000 2.405 39 N HA 0.458 5.198 4.740 0.000 0.000 0.299 39 N C -1.202 173.848 175.510 -0.767 0.000 1.075 39 N CA -0.148 52.547 53.050 -0.593 0.000 0.884 39 N CB 1.043 39.209 38.487 -0.534 0.000 1.194 39 N HN 0.290 nan 8.380 nan 0.000 0.491 40 Y N -0.302 119.878 120.300 -0.200 0.000 2.605 40 Y HA 0.769 5.319 4.550 0.000 0.000 0.343 40 Y C -0.276 175.554 175.900 -0.117 0.000 1.036 40 Y CA -1.139 56.883 58.100 -0.129 0.000 1.065 40 Y CB 1.851 40.259 38.460 -0.086 0.000 1.288 40 Y HN 0.509 nan 8.280 nan 0.000 0.481 41 A N 0.934 123.801 122.820 0.078 0.000 2.488 41 A HA 0.783 5.103 4.320 0.000 0.000 0.298 41 A C -2.049 175.528 177.584 -0.012 0.000 1.044 41 A CA -0.678 51.371 52.037 0.021 0.000 0.693 41 A CB 1.670 20.663 19.000 -0.011 0.000 1.272 41 A HN 0.618 nan 8.150 nan 0.000 0.402 42 V N 0.934 120.842 119.914 -0.010 0.000 3.114 42 V HA 0.818 4.938 4.120 0.000 0.000 0.308 42 V C -0.693 175.402 176.094 0.002 0.000 1.168 42 V CA -0.257 62.010 62.300 -0.055 0.000 1.015 42 V CB 2.741 34.483 31.823 -0.135 0.000 1.050 42 V HN 1.050 nan 8.190 nan 0.000 0.433 43 T N 3.899 118.445 114.554 -0.013 0.000 2.779 43 T HA 0.663 5.013 4.350 0.000 0.000 0.280 43 T C -0.863 173.868 174.700 0.051 0.000 0.987 43 T CA -0.340 61.777 62.100 0.030 0.000 0.966 43 T CB 1.369 70.243 68.868 0.011 0.000 0.933 43 T HN 0.531 nan 8.240 nan 0.000 0.442 44 V N 4.710 124.692 119.914 0.113 0.000 2.444 44 V HA 0.406 4.526 4.120 0.000 0.000 0.294 44 V C -0.089 176.099 176.094 0.158 0.000 1.022 44 V CA -0.989 61.389 62.300 0.131 0.000 0.850 44 V CB 1.662 33.581 31.823 0.161 0.000 0.992 44 V HN 0.817 nan 8.190 nan 0.000 0.426 45 M N 5.951 125.620 119.600 0.116 0.000 2.146 45 M HA 0.436 4.916 4.480 0.000 0.000 0.352 45 M C -0.712 175.663 176.300 0.125 0.000 1.343 45 M CA -0.015 55.359 55.300 0.123 0.000 1.115 45 M CB 0.698 33.343 32.600 0.075 0.000 1.657 45 M HN 0.353 nan 8.290 nan 0.000 0.471 46 I N 2.273 122.953 120.570 0.182 0.000 2.382 46 I HA 0.282 4.452 4.170 0.000 0.000 0.286 46 I C 1.073 177.264 176.117 0.123 0.000 1.002 46 I CA -0.453 60.911 61.300 0.107 0.000 1.135 46 I CB 0.827 38.817 38.000 -0.016 0.000 1.288 46 I HN 0.955 nan 8.210 nan 0.000 0.448 47 G N 4.850 113.693 108.800 0.071 0.000 2.395 47 G HA2 -0.106 3.854 3.960 0.000 0.000 0.300 47 G HA3 -0.106 3.854 3.960 0.000 0.000 0.300 47 G C 1.064 176.005 174.900 0.069 0.000 0.998 47 G CA 0.860 45.997 45.100 0.062 0.000 1.046 47 G HN 1.635 nan 8.290 nan 0.000 0.513 48 G N -1.556 107.283 108.800 0.064 0.000 2.153 48 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 48 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 48 G C 0.012 174.945 174.900 0.055 0.000 0.994 48 G CA 0.858 45.989 45.100 0.051 0.000 0.698 48 G HN 0.951 nan 8.290 nan 0.000 0.521 49 E N 0.500 120.756 120.200 0.093 0.000 2.224 49 E HA 0.389 4.739 4.350 0.000 0.000 0.265 49 E C -2.573 174.083 176.600 0.093 0.000 0.878 49 E CA -1.929 54.514 56.400 0.071 0.000 0.759 49 E CB 2.618 32.372 29.700 0.090 0.000 1.164 49 E HN 0.152 nan 8.360 nan 0.000 0.414 50 P HA 0.152 nan 4.420 nan 0.000 0.271 50 P C -0.987 176.232 177.300 -0.135 0.000 1.220 50 P CA 0.028 63.121 63.100 -0.012 0.000 0.768 50 P CB 0.211 31.884 31.700 -0.044 0.000 0.848 51 Y N 0.501 120.818 120.300 0.027 0.000 2.350 51 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 51 Y C 0.907 176.830 175.900 0.039 0.000 0.961 51 Y CA -0.394 57.727 58.100 0.034 0.000 1.100 51 Y CB 2.279 40.764 38.460 0.042 0.000 1.179 51 Y HN 0.213 nan 8.280 nan 0.000 0.454 52 T N 5.003 119.644 114.554 0.145 0.000 2.771 52 T HA 0.544 4.894 4.350 0.000 0.000 0.281 52 T C -1.620 173.156 174.700 0.128 0.000 0.982 52 T CA -0.517 61.644 62.100 0.102 0.000 0.978 52 T CB 0.229 69.124 68.868 0.045 0.000 0.930 52 T HN 0.440 nan 8.240 nan 0.000 0.447 53 L N 5.546 126.843 121.223 0.123 0.000 2.325 53 L HA 0.786 5.126 4.340 0.000 0.000 0.281 53 L C 0.226 177.175 176.870 0.133 0.000 1.004 53 L CA -0.175 54.751 54.840 0.143 0.000 0.823 53 L CB 1.307 43.465 42.059 0.165 0.000 1.236 53 L HN 0.778 nan 8.230 nan 0.000 0.415 54 G N 6.176 115.079 108.800 0.171 0.000 2.356 54 G HA2 0.554 4.514 3.960 0.000 0.000 0.312 54 G HA3 0.554 4.514 3.960 0.000 0.000 0.312 54 G C -1.048 174.029 174.900 0.295 0.000 1.096 54 G CA -0.414 44.805 45.100 0.199 0.000 0.950 54 G HN 0.537 nan 8.290 nan 0.000 0.428 55 L N 2.491 123.818 121.223 0.173 0.000 2.280 55 L HA 0.457 4.797 4.340 0.000 0.000 0.287 55 L C -0.879 176.100 176.870 0.180 0.000 1.023 55 L CA -0.664 54.332 54.840 0.260 0.000 0.819 55 L CB 1.331 43.530 42.059 0.233 0.000 1.212 55 L HN 0.340 nan 8.230 nan 0.000 0.420 56 F N 1.487 121.533 119.950 0.161 0.000 2.361 56 F HA 0.295 4.822 4.527 -0.000 0.000 0.364 56 F C 0.419 176.331 175.800 0.187 0.000 1.117 56 F CA -0.710 57.380 58.000 0.150 0.000 1.071 56 F CB 1.074 40.136 39.000 0.103 0.000 1.188 56 F HN 0.372 nan 8.300 nan 0.000 0.464 57 D N 2.185 122.772 120.400 0.311 0.000 2.225 57 D HA 0.344 4.984 4.640 0.000 0.000 0.248 57 D C -0.113 176.332 176.300 0.242 0.000 1.096 57 D CA 0.103 54.267 54.000 0.272 0.000 0.863 57 D CB 1.238 42.221 40.800 0.305 0.000 1.156 57 D HN 0.577 nan 8.370 nan 0.000 0.450 58 T N -0.294 114.379 114.554 0.197 0.000 2.926 58 T HA 0.776 5.127 4.350 0.000 0.000 0.289 58 T C -0.274 174.508 174.700 0.135 0.000 1.054 58 T CA -1.035 61.170 62.100 0.176 0.000 1.015 58 T CB 1.400 70.379 68.868 0.184 0.000 1.167 58 T HN 0.316 nan 8.240 nan 0.000 0.526 59 A N 0.352 123.259 122.820 0.145 0.000 2.362 59 A HA 0.614 4.934 4.320 0.000 0.000 0.276 59 A C 1.454 179.194 177.584 0.259 0.000 1.153 59 A CA -0.184 51.962 52.037 0.180 0.000 0.813 59 A CB -0.169 18.947 19.000 0.195 0.000 1.081 59 A HN 1.209 nan 8.150 nan 0.000 0.507 60 G N 1.556 110.506 108.800 0.249 0.000 2.511 60 G HA2 0.043 4.003 3.960 0.000 0.000 0.217 60 G HA3 0.043 4.003 3.960 0.000 0.000 0.217 60 G C 0.634 175.762 174.900 0.380 0.000 1.133 60 G CA 0.148 45.441 45.100 0.321 0.000 0.792 60 G HN 0.822 nan 8.290 nan 0.000 0.539 61 Q N 0.349 120.341 119.800 0.320 0.000 2.361 61 Q HA 0.167 4.507 4.340 0.000 0.000 0.276 61 Q C 0.708 176.842 176.000 0.222 0.000 1.022 61 Q CA 0.022 55.977 55.803 0.255 0.000 0.898 61 Q CB 0.995 29.874 28.738 0.236 0.000 1.246 61 Q HN 0.390 nan 8.270 nan 0.000 0.410 62 E N 1.728 122.003 120.200 0.125 0.000 2.268 62 E HA -0.191 4.159 4.350 0.000 0.000 0.195 62 E C 0.419 177.027 176.600 0.013 0.000 0.995 62 E CA 1.132 57.565 56.400 0.055 0.000 0.836 62 E CB 0.116 29.822 29.700 0.010 0.000 0.763 62 E HN 0.613 nan 8.360 nan 0.000 0.491 63 D N -0.221 120.154 120.400 -0.042 0.000 2.264 63 D HA -0.143 4.497 4.640 0.000 0.000 0.208 63 D C 0.553 176.689 176.300 -0.273 0.000 0.966 63 D CA 0.898 54.776 54.000 -0.204 0.000 0.864 63 D CB -0.033 40.556 40.800 -0.351 0.000 0.933 63 D HN 0.259 nan 8.370 nan 0.000 0.499 64 Y N 0.576 120.917 120.300 0.070 0.000 2.607 64 Y HA 0.159 4.709 4.550 0.000 0.000 0.266 64 Y C 1.055 176.992 175.900 0.061 0.000 1.178 64 Y CA -0.567 57.575 58.100 0.070 0.000 1.226 64 Y CB 0.230 38.748 38.460 0.096 0.000 1.144 64 Y HN -0.177 nan 8.280 nan 0.000 0.528 65 D N 0.528 121.016 120.400 0.147 0.000 2.172 65 D HA -0.185 4.455 4.640 0.000 0.000 0.196 65 D C 1.755 178.095 176.300 0.067 0.000 0.999 65 D CA 1.460 55.519 54.000 0.097 0.000 0.856 65 D CB 0.094 40.913 40.800 0.032 0.000 0.934 65 D HN 0.380 nan 8.370 nan 0.000 0.453 66 R N -0.452 120.086 120.500 0.063 0.000 2.276 66 R HA 0.076 4.416 4.340 0.000 0.000 0.196 66 R C 1.994 178.311 176.300 0.028 0.000 0.961 66 R CA -0.012 56.113 56.100 0.041 0.000 1.024 66 R CB 0.109 30.431 30.300 0.037 0.000 0.940 66 R HN 0.144 nan 8.270 nan 0.000 0.480 67 L N 0.538 121.805 121.223 0.075 0.000 2.202 67 L HA 0.062 4.402 4.340 0.000 0.000 0.205 67 L C 2.166 178.978 176.870 -0.097 0.000 1.083 67 L CA 1.279 56.142 54.840 0.038 0.000 0.790 67 L CB -0.136 42.029 42.059 0.177 0.000 0.942 67 L HN -0.119 nan 8.230 nan 0.000 0.452 68 R N 0.114 120.566 120.500 -0.080 0.000 2.113 68 R HA -0.178 4.162 4.340 0.000 0.000 0.244 68 R C -0.472 175.416 176.300 -0.687 0.000 1.142 68 R CA 2.277 58.234 56.100 -0.239 0.000 0.953 68 R CB -1.720 28.539 30.300 -0.069 0.000 0.860 68 R HN 0.384 nan 8.270 nan 0.000 0.438 69 P HA -0.121 nan 4.420 nan 0.000 0.226 69 P C 0.666 177.622 177.300 -0.574 0.000 1.146 69 P CA 0.876 63.358 63.100 -1.030 0.000 0.773 69 P CB 0.032 31.404 31.700 -0.546 0.000 0.772 70 L N -1.220 119.767 121.223 -0.394 0.000 2.275 70 L HA -0.078 4.262 4.340 0.000 0.000 0.215 70 L C 2.064 178.778 176.870 -0.261 0.000 1.119 70 L CA 1.744 56.423 54.840 -0.268 0.000 0.790 70 L CB -1.512 40.384 42.059 -0.271 0.000 0.919 70 L HN -0.079 nan 8.230 nan 0.000 0.443 71 S N -1.967 113.541 115.700 -0.319 0.000 2.527 71 S HA -0.019 4.451 4.470 0.000 0.000 0.222 71 S C 1.582 176.140 174.600 -0.071 0.000 0.985 71 S CA 0.175 58.275 58.200 -0.166 0.000 0.921 71 S CB -0.145 63.044 63.200 -0.017 0.000 0.772 71 S HN 0.333 nan 8.310 nan 0.000 0.529 72 Y N 1.193 121.435 120.300 -0.097 0.000 2.314 72 Y HA 0.223 4.773 4.550 -0.000 0.000 0.294 72 Y C -1.826 174.038 175.900 -0.059 0.000 1.119 72 Y CA -1.753 56.340 58.100 -0.011 0.000 1.179 72 Y CB -2.175 36.337 38.460 0.088 0.000 1.025 72 Y HN 0.105 nan 8.280 nan 0.000 0.541 73 P HA -0.037 nan 4.420 nan 0.000 0.261 73 P C -0.098 177.174 177.300 -0.047 0.000 1.173 73 P CA 0.872 63.990 63.100 0.031 0.000 0.760 73 P CB 0.165 31.867 31.700 0.003 0.000 0.783 74 Q N -0.751 119.035 119.800 -0.022 0.000 2.475 74 Q HA -0.174 4.166 4.340 0.000 0.000 0.280 74 Q C -0.443 175.488 176.000 -0.116 0.000 1.234 74 Q CA 1.083 56.857 55.803 -0.049 0.000 0.873 74 Q CB -2.474 26.240 28.738 -0.040 0.000 1.256 74 Q HN 0.451 nan 8.270 nan 0.000 0.475 75 T N -0.052 114.407 114.554 -0.159 0.000 2.884 75 T HA 0.089 4.439 4.350 0.000 0.000 0.298 75 T C 0.891 175.462 174.700 -0.215 0.000 0.998 75 T CA -0.258 61.653 62.100 -0.315 0.000 1.124 75 T CB 0.701 69.178 68.868 -0.652 0.000 0.931 75 T HN 0.136 nan 8.240 nan 0.000 0.531 76 D N 1.066 121.353 120.400 -0.188 0.000 2.338 76 D HA 0.160 4.800 4.640 0.000 0.000 0.208 76 D C 0.393 176.642 176.300 -0.085 0.000 0.997 76 D CA 0.522 54.469 54.000 -0.089 0.000 0.880 76 D CB 0.685 41.466 40.800 -0.032 0.000 0.980 76 D HN 0.283 nan 8.370 nan 0.000 0.509 77 V N 0.356 120.171 119.914 -0.165 0.000 2.969 77 V HA 0.381 4.501 4.120 0.000 0.000 0.304 77 V C -1.866 174.106 176.094 -0.204 0.000 1.192 77 V CA -0.783 61.466 62.300 -0.085 0.000 0.962 77 V CB 2.120 33.944 31.823 0.001 0.000 1.045 77 V HN -0.183 nan 8.190 nan 0.000 0.428 78 F N 5.428 125.434 119.950 0.092 0.000 2.458 78 F HA 0.676 5.203 4.527 0.000 0.000 0.330 78 F C 0.032 175.886 175.800 0.090 0.000 1.082 78 F CA -0.696 57.349 58.000 0.075 0.000 0.995 78 F CB 1.903 40.925 39.000 0.037 0.000 1.170 78 F HN 0.240 nan 8.300 nan 0.000 0.478 79 L N 4.072 125.444 121.223 0.249 0.000 2.298 79 L HA 0.491 4.831 4.340 0.000 0.000 0.284 79 L C -0.953 175.980 176.870 0.105 0.000 1.013 79 L CA -0.894 54.026 54.840 0.133 0.000 0.824 79 L CB 1.390 43.452 42.059 0.006 0.000 1.221 79 L HN 0.272 nan 8.230 nan 0.000 0.418 80 V N 2.624 122.611 119.914 0.121 0.000 2.334 80 V HA 0.224 4.344 4.120 0.000 0.000 0.267 80 V C 0.111 176.254 176.094 0.082 0.000 1.040 80 V CA -0.395 61.928 62.300 0.038 0.000 0.866 80 V CB 1.004 32.856 31.823 0.048 0.000 1.019 80 V HN 0.824 nan 8.190 nan 0.000 0.468 81 C N 6.259 125.544 119.300 -0.025 0.000 2.365 81 C HA 0.853 5.313 4.460 0.000 0.000 0.351 81 C C -0.098 174.981 174.990 0.148 0.000 1.240 81 C CA -0.848 58.176 59.018 0.010 0.000 2.062 81 C CB 0.145 27.845 27.740 -0.067 0.000 2.387 81 C HN 0.852 nan 8.230 nan 0.000 0.537 82 F N 0.128 120.144 119.950 0.110 0.000 2.613 82 F HA 0.696 5.223 4.527 -0.000 0.000 0.310 82 F C -0.420 175.472 175.800 0.155 0.000 1.085 82 F CA -0.778 57.320 58.000 0.163 0.000 0.945 82 F CB 1.059 40.224 39.000 0.274 0.000 1.298 82 F HN 0.423 nan 8.300 nan 0.000 0.455 83 S N 1.639 117.457 115.700 0.196 0.000 2.475 83 S HA 0.350 4.820 4.470 0.000 0.000 0.281 83 S C 1.030 175.764 174.600 0.223 0.000 1.198 83 S CA -0.215 58.027 58.200 0.070 0.000 1.063 83 S CB 1.093 64.351 63.200 0.097 0.000 0.972 83 S HN 1.379 nan 8.310 nan 0.000 0.486 84 V N 4.074 124.031 119.914 0.071 0.000 3.026 84 V HA -0.029 4.091 4.120 0.000 0.000 0.265 84 V C 1.239 177.409 176.094 0.127 0.000 1.121 84 V CA 1.795 64.213 62.300 0.196 0.000 1.142 84 V CB -1.134 30.749 31.823 0.101 0.000 0.730 84 V HN 0.924 nan 8.190 nan 0.000 0.503 85 V N -2.221 117.753 119.914 0.099 0.000 3.271 85 V HA 0.533 4.653 4.120 0.000 0.000 0.327 85 V C 0.623 176.767 176.094 0.083 0.000 1.389 85 V CA 0.522 62.862 62.300 0.067 0.000 1.156 85 V CB -0.239 31.608 31.823 0.040 0.000 1.103 85 V HN 0.482 nan 8.190 nan 0.000 0.453 86 S N 0.997 116.779 115.700 0.136 0.000 2.389 86 S HA 0.548 5.018 4.470 0.000 0.000 0.201 86 S C -1.855 172.856 174.600 0.184 0.000 1.422 86 S CA -0.850 57.436 58.200 0.143 0.000 1.216 86 S CB 1.646 64.937 63.200 0.152 0.000 1.130 86 S HN 0.234 nan 8.310 nan 0.000 0.465 87 P HA -0.100 nan 4.420 nan 0.000 0.218 87 P C 1.622 179.023 177.300 0.167 0.000 1.146 87 P CA 0.848 64.021 63.100 0.122 0.000 0.813 87 P CB 0.198 31.933 31.700 0.058 0.000 0.778 88 S N -0.344 115.437 115.700 0.136 0.000 2.359 88 S HA -0.173 4.297 4.470 0.000 0.000 0.224 88 S C 2.078 176.777 174.600 0.165 0.000 1.035 88 S CA 2.038 60.313 58.200 0.125 0.000 1.018 88 S CB -0.903 62.359 63.200 0.104 0.000 0.876 88 S HN 0.314 nan 8.310 nan 0.000 0.448 89 S N 0.191 116.028 115.700 0.227 0.000 2.402 89 S HA -0.057 4.413 4.470 0.000 0.000 0.229 89 S C 1.676 176.461 174.600 0.307 0.000 1.021 89 S CA 0.888 59.266 58.200 0.297 0.000 0.974 89 S CB -0.801 62.600 63.200 0.336 0.000 0.800 89 S HN 0.536 nan 8.310 nan 0.000 0.484 90 F N 2.651 122.642 119.950 0.069 0.000 2.134 90 F HA 0.012 4.539 4.527 0.000 0.000 0.299 90 F C 2.352 178.072 175.800 -0.132 0.000 1.097 90 F CA 1.732 59.593 58.000 -0.232 0.000 1.264 90 F CB -0.454 38.304 39.000 -0.403 0.000 1.001 90 F HN 0.208 nan 8.300 nan 0.000 0.479 91 E N -0.258 119.941 120.200 -0.002 0.000 2.153 91 E HA -0.211 4.139 4.350 0.000 0.000 0.194 91 E C 1.669 178.213 176.600 -0.094 0.000 0.988 91 E CA 1.074 57.424 56.400 -0.083 0.000 0.811 91 E CB -0.207 29.498 29.700 0.008 0.000 0.746 91 E HN 0.406 nan 8.360 nan 0.000 0.466 92 N N 0.235 118.932 118.700 -0.004 0.000 2.457 92 N HA -0.073 4.667 4.740 0.000 0.000 0.180 92 N C 1.652 177.190 175.510 0.047 0.000 1.050 92 N CA 0.310 53.348 53.050 -0.020 0.000 0.906 92 N CB 0.147 38.654 38.487 0.032 0.000 0.968 92 N HN 0.002 nan 8.380 nan 0.000 0.445 93 V N 1.040 121.024 119.914 0.116 0.000 2.469 93 V HA -0.202 3.918 4.120 0.000 0.000 0.251 93 V C 2.334 178.402 176.094 -0.045 0.000 1.064 93 V CA 1.575 63.946 62.300 0.118 0.000 1.066 93 V CB -0.249 31.534 31.823 -0.067 0.000 0.667 93 V HN 0.334 nan 8.190 nan 0.000 0.461 94 K N -0.743 119.570 120.400 -0.145 0.000 2.214 94 K HA -0.017 4.303 4.320 0.000 0.000 0.201 94 K C 2.028 178.552 176.600 -0.127 0.000 1.049 94 K CA 0.484 56.681 56.287 -0.150 0.000 0.978 94 K CB 0.196 32.576 32.500 -0.200 0.000 0.842 94 K HN 0.352 nan 8.250 nan 0.000 0.474 95 E N 0.627 120.745 120.200 -0.137 0.000 2.230 95 E HA -0.097 4.253 4.350 0.000 0.000 0.192 95 E C 1.458 177.943 176.600 -0.193 0.000 0.987 95 E CA 0.900 57.216 56.400 -0.141 0.000 0.841 95 E CB 0.415 30.040 29.700 -0.125 0.000 0.783 95 E HN 0.264 nan 8.360 nan 0.000 0.481 96 K N -0.539 119.696 120.400 -0.276 0.000 2.363 96 K HA 0.051 4.371 4.320 0.000 0.000 0.215 96 K C 1.811 178.184 176.600 -0.379 0.000 1.179 96 K CA -0.007 56.012 56.287 -0.446 0.000 0.856 96 K CB -0.086 31.947 32.500 -0.778 0.000 1.371 96 K HN -0.040 nan 8.250 nan 0.000 0.455 97 W N 0.986 122.227 121.300 -0.099 0.000 2.407 97 W HA -0.092 4.568 4.660 -0.000 0.000 0.305 97 W C 1.971 178.330 176.519 -0.265 0.000 1.196 97 W CA 0.261 57.523 57.345 -0.140 0.000 1.311 97 W CB -0.266 29.131 29.460 -0.104 0.000 1.135 97 W HN -0.099 nan 8.180 nan 0.000 0.514 98 V N 1.662 121.530 119.914 -0.078 0.000 2.307 98 V HA -0.208 3.912 4.120 0.000 0.000 0.245 98 V C -0.429 175.526 176.094 -0.231 0.000 1.045 98 V CA 1.883 63.996 62.300 -0.312 0.000 1.024 98 V CB -2.089 29.559 31.823 -0.292 0.000 0.651 98 V HN -0.025 nan 8.190 nan 0.000 0.449 99 P HA -0.184 nan 4.420 nan 0.000 0.220 99 P C 1.492 178.759 177.300 -0.055 0.000 1.148 99 P CA 1.494 64.541 63.100 -0.088 0.000 0.803 99 P CB 0.168 31.816 31.700 -0.086 0.000 0.782 100 E N 0.394 120.559 120.200 -0.058 0.000 2.046 100 E HA -0.117 4.233 4.350 0.000 0.000 0.190 100 E C 2.167 178.796 176.600 0.048 0.000 0.982 100 E CA 0.856 57.289 56.400 0.056 0.000 0.800 100 E CB -0.407 29.352 29.700 0.099 0.000 0.756 100 E HN 0.238 nan 8.360 nan 0.000 0.449 101 I N -1.167 119.234 120.570 -0.281 0.000 2.315 101 I HA -0.128 4.042 4.170 0.000 0.000 0.248 101 I C 2.177 178.072 176.117 -0.369 0.000 1.117 101 I CA 1.270 62.156 61.300 -0.689 0.000 1.404 101 I CB -0.656 36.489 38.000 -1.424 0.000 1.071 101 I HN -0.073 nan 8.210 nan 0.000 0.419 102 T N 0.337 114.746 114.554 -0.242 0.000 2.684 102 T HA -0.263 4.087 4.350 0.000 0.000 0.267 102 T C 1.921 176.607 174.700 -0.024 0.000 1.036 102 T CA 2.100 64.145 62.100 -0.092 0.000 1.148 102 T CB -0.739 68.095 68.868 -0.057 0.000 0.863 102 T HN 0.525 nan 8.240 nan 0.000 0.436 103 H N 0.350 119.367 119.070 -0.089 0.000 2.321 103 H HA -0.101 4.455 4.556 0.000 0.000 0.300 103 H C 2.197 177.437 175.328 -0.148 0.000 1.087 103 H CA 1.970 57.942 56.048 -0.126 0.000 1.319 103 H CB -0.067 29.588 29.762 -0.178 0.000 1.379 103 H HN 0.518 nan 8.280 nan 0.000 0.501 104 H N -1.643 117.482 119.070 0.092 0.000 2.448 104 H HA 0.112 4.668 4.556 -0.000 0.000 0.292 104 H C 0.709 176.072 175.328 0.058 0.000 1.035 104 H CA 0.970 57.088 56.048 0.116 0.000 1.349 104 H CB 0.430 30.364 29.762 0.287 0.000 1.425 104 H HN 0.126 nan 8.280 nan 0.000 0.539 105 C N 2.962 122.337 119.300 0.125 0.000 3.495 105 C HA 0.275 4.735 4.460 0.000 0.000 0.201 105 C C -2.379 172.667 174.990 0.092 0.000 1.408 105 C CA -1.647 57.458 59.018 0.144 0.000 1.367 105 C CB 0.146 28.075 27.740 0.316 0.000 1.845 105 C HN 0.240 nan 8.230 nan 0.000 0.500 106 P HA 0.153 nan 4.420 nan 0.000 0.271 106 P C 0.021 177.361 177.300 0.066 0.000 1.218 106 P CA 0.699 63.820 63.100 0.035 0.000 0.780 106 P CB 0.489 32.183 31.700 -0.009 0.000 0.901 107 K N -1.942 118.507 120.400 0.083 0.000 3.069 107 K HA -0.151 4.169 4.320 0.000 0.000 0.267 107 K C 0.256 176.915 176.600 0.098 0.000 1.082 107 K CA 1.139 57.474 56.287 0.080 0.000 0.782 107 K CB -2.458 30.070 32.500 0.047 0.000 1.230 107 K HN 0.779 nan 8.250 nan 0.000 0.488 108 T N -0.639 114.008 114.554 0.155 0.000 2.797 108 T HA 0.535 4.885 4.350 0.000 0.000 0.279 108 T C -2.230 172.627 174.700 0.262 0.000 0.991 108 T CA -1.988 60.218 62.100 0.177 0.000 0.979 108 T CB 1.983 70.959 68.868 0.179 0.000 0.943 108 T HN -0.113 nan 8.240 nan 0.000 0.444 109 P HA 0.462 nan 4.420 nan 0.000 0.274 109 P C -0.929 176.550 177.300 0.299 0.000 1.246 109 P CA -0.432 62.749 63.100 0.134 0.000 0.795 109 P CB 0.303 32.016 31.700 0.021 0.000 1.006 110 F N -1.648 118.369 119.950 0.112 0.000 2.631 110 F HA 0.632 5.159 4.527 -0.000 0.000 0.308 110 F C -1.862 173.985 175.800 0.079 0.000 1.097 110 F CA -1.535 56.545 58.000 0.133 0.000 0.952 110 F CB 0.591 39.683 39.000 0.153 0.000 1.307 110 F HN -0.057 nan 8.300 nan 0.000 0.450 111 L N 2.978 124.336 121.223 0.224 0.000 2.325 111 L HA 0.553 4.894 4.340 0.000 0.000 0.278 111 L C -0.737 176.285 176.870 0.254 0.000 1.023 111 L CA -0.766 54.143 54.840 0.115 0.000 0.811 111 L CB 1.571 43.636 42.059 0.010 0.000 1.249 111 L HN 0.757 nan 8.230 nan 0.000 0.431 112 L N 4.203 125.588 121.223 0.271 0.000 2.278 112 L HA 0.468 4.808 4.340 0.000 0.000 0.287 112 L C -0.709 176.342 176.870 0.300 0.000 1.072 112 L CA 0.159 55.245 54.840 0.411 0.000 0.819 112 L CB 0.942 43.332 42.059 0.552 0.000 1.176 112 L HN 0.312 nan 8.230 nan 0.000 0.435 113 V N 5.196 125.221 119.914 0.185 0.000 2.357 113 V HA 0.575 4.695 4.120 0.000 0.000 0.284 113 V C 0.694 176.656 176.094 -0.220 0.000 1.018 113 V CA -0.550 61.693 62.300 -0.095 0.000 0.841 113 V CB 1.164 32.892 31.823 -0.159 0.000 0.991 113 V HN 0.876 nan 8.190 nan 0.000 0.437 114 G N 3.178 111.766 108.800 -0.353 0.000 2.353 114 G HA2 0.578 4.538 3.960 0.000 0.000 0.284 114 G HA3 0.578 4.538 3.960 0.000 0.000 0.284 114 G C 0.098 174.753 174.900 -0.408 0.000 1.172 114 G CA 0.025 44.738 45.100 -0.645 0.000 0.854 114 G HN 0.774 nan 8.290 nan 0.000 0.485 115 T N -0.488 113.830 114.554 -0.392 0.000 2.940 115 T HA 0.495 4.845 4.350 0.000 0.000 0.288 115 T C 0.250 174.887 174.700 -0.104 0.000 1.045 115 T CA -0.550 61.439 62.100 -0.186 0.000 1.018 115 T CB 1.545 70.337 68.868 -0.127 0.000 1.151 115 T HN 0.691 nan 8.240 nan 0.000 0.529 116 Q N -0.372 119.403 119.800 -0.041 0.000 2.475 116 Q HA -0.167 4.173 4.340 0.000 0.000 0.280 116 Q C 0.740 176.728 176.000 -0.021 0.000 1.234 116 Q CA 0.433 56.230 55.803 -0.010 0.000 0.873 116 Q CB -1.721 27.023 28.738 0.011 0.000 1.256 116 Q HN 0.731 nan 8.270 nan 0.000 0.475 117 I N 1.117 121.667 120.570 -0.034 0.000 2.756 117 I HA -0.205 3.965 4.170 0.000 0.000 0.262 117 I C 2.034 178.139 176.117 -0.019 0.000 1.225 117 I CA 1.795 63.080 61.300 -0.025 0.000 1.472 117 I CB -0.079 37.901 38.000 -0.033 0.000 1.094 117 I HN 0.427 nan 8.210 nan 0.000 0.454 118 D N 0.650 121.033 120.400 -0.028 0.000 2.269 118 D HA -0.193 4.447 4.640 0.000 0.000 0.208 118 D C 1.840 178.125 176.300 -0.026 0.000 0.963 118 D CA 0.839 54.819 54.000 -0.033 0.000 0.864 118 D CB -0.366 40.401 40.800 -0.055 0.000 0.936 118 D HN 0.377 nan 8.370 nan 0.000 0.505 119 L N -0.097 121.115 121.223 -0.018 0.000 2.591 119 L HA 0.194 4.534 4.340 0.000 0.000 0.228 119 L C 2.592 179.460 176.870 -0.002 0.000 1.133 119 L CA -0.193 54.642 54.840 -0.010 0.000 0.880 119 L CB -0.137 41.920 42.059 -0.003 0.000 1.033 119 L HN -0.099 nan 8.230 nan 0.000 0.450 120 R N 0.321 120.820 120.500 -0.001 0.000 2.148 120 R HA -0.110 4.230 4.340 0.000 0.000 0.227 120 R C 0.777 177.077 176.300 -0.001 0.000 1.103 120 R CA 1.230 57.332 56.100 0.003 0.000 0.983 120 R CB 0.208 30.513 30.300 0.008 0.000 0.874 120 R HN 0.269 nan 8.270 nan 0.000 0.451 121 D N 0.034 120.432 120.400 -0.004 0.000 2.402 121 D HA 0.004 4.644 4.640 0.000 0.000 0.216 121 D C -0.675 175.620 176.300 -0.007 0.000 1.128 121 D CA 0.066 54.062 54.000 -0.005 0.000 0.833 121 D CB 0.200 40.996 40.800 -0.007 0.000 0.971 121 D HN 0.176 nan 8.370 nan 0.000 0.503 122 D N 2.102 122.498 120.400 -0.007 0.000 2.339 122 D HA 0.029 4.669 4.640 0.000 0.000 0.256 122 D C -1.308 174.990 176.300 -0.004 0.000 1.214 122 D CA -1.655 52.341 54.000 -0.007 0.000 0.877 122 D CB 2.249 43.044 40.800 -0.008 0.000 1.111 122 D HN -0.040 nan 8.370 nan 0.000 0.478 123 P HA -0.134 nan 4.420 nan 0.000 0.218 123 P C 1.455 178.755 177.300 -0.001 0.000 1.149 123 P CA 0.606 63.705 63.100 -0.002 0.000 0.817 123 P CB 0.363 32.062 31.700 -0.003 0.000 0.785 124 S N -0.826 114.873 115.700 -0.001 0.000 2.368 124 S HA -0.110 4.360 4.470 0.000 0.000 0.225 124 S C 1.880 176.482 174.600 0.003 0.000 1.030 124 S CA 2.072 60.273 58.200 0.001 0.000 0.999 124 S CB -1.101 62.099 63.200 0.001 0.000 0.844 124 S HN 0.194 nan 8.310 nan 0.000 0.459 125 T N 2.036 116.591 114.554 0.003 0.000 2.857 125 T HA 0.097 4.447 4.350 0.000 0.000 0.266 125 T C 1.733 176.437 174.700 0.006 0.000 1.048 125 T CA 1.268 63.371 62.100 0.006 0.000 1.139 125 T CB -0.306 68.566 68.868 0.006 0.000 0.874 125 T HN 0.376 nan 8.240 nan 0.000 0.455 126 I N 0.970 121.542 120.570 0.003 0.000 2.226 126 I HA -0.134 4.036 4.170 0.000 0.000 0.245 126 I C 2.790 178.909 176.117 0.003 0.000 1.100 126 I CA 1.321 62.622 61.300 0.002 0.000 1.374 126 I CB -0.270 37.730 38.000 -0.001 0.000 1.057 126 I HN 0.289 nan 8.210 nan 0.000 0.413 127 E N 1.277 121.479 120.200 0.003 0.000 2.072 127 E HA -0.225 4.125 4.350 0.000 0.000 0.190 127 E C 2.138 178.741 176.600 0.005 0.000 0.982 127 E CA 1.041 57.443 56.400 0.003 0.000 0.803 127 E CB 0.154 29.855 29.700 0.003 0.000 0.755 127 E HN 0.374 nan 8.360 nan 0.000 0.453 128 K N 0.297 120.701 120.400 0.007 0.000 2.032 128 K HA -0.161 4.159 4.320 0.000 0.000 0.209 128 K C 2.263 178.869 176.600 0.010 0.000 1.048 128 K CA 1.379 57.671 56.287 0.009 0.000 0.927 128 K CB -0.138 32.368 32.500 0.010 0.000 0.712 128 K HN 0.177 nan 8.250 nan 0.000 0.441 129 L N 0.274 121.503 121.223 0.010 0.000 2.017 129 L HA -0.192 4.148 4.340 0.000 0.000 0.208 129 L C 2.594 179.469 176.870 0.007 0.000 1.073 129 L CA 1.229 56.075 54.840 0.011 0.000 0.745 129 L CB -0.621 41.444 42.059 0.010 0.000 0.894 129 L HN 0.223 nan 8.230 nan 0.000 0.432 130 A N -0.023 122.800 122.820 0.005 0.000 1.933 130 A HA -0.214 4.106 4.320 0.000 0.000 0.218 130 A C 2.296 179.883 177.584 0.004 0.000 1.175 130 A CA 1.566 53.604 52.037 0.003 0.000 0.628 130 A CB -0.387 18.613 19.000 0.001 0.000 0.814 130 A HN 0.318 nan 8.150 nan 0.000 0.444 131 K N -0.327 120.076 120.400 0.005 0.000 2.211 131 K HA -0.102 4.218 4.320 0.000 0.000 0.204 131 K C 0.504 177.108 176.600 0.007 0.000 1.047 131 K CA 1.147 57.437 56.287 0.006 0.000 0.935 131 K CB -0.159 32.345 32.500 0.007 0.000 0.728 131 K HN 0.355 nan 8.250 nan 0.000 0.452 132 N N 0.759 119.464 118.700 0.008 0.000 2.276 132 N HA 0.015 4.755 4.740 0.000 0.000 0.212 132 N C -0.611 174.904 175.510 0.008 0.000 1.127 132 N CA 0.201 53.256 53.050 0.010 0.000 0.834 132 N CB 0.618 39.113 38.487 0.014 0.000 1.014 132 N HN 0.030 nan 8.380 nan 0.000 0.491 133 K N 0.116 120.520 120.400 0.006 0.000 3.069 133 K HA -0.210 4.110 4.320 0.000 0.000 0.267 133 K C -0.322 176.279 176.600 0.003 0.000 1.082 133 K CA 0.765 57.054 56.287 0.003 0.000 0.782 133 K CB -1.657 30.845 32.500 0.003 0.000 1.230 133 K HN 0.505 nan 8.250 nan 0.000 0.488 134 Q N 0.209 120.011 119.800 0.004 0.000 2.416 134 Q HA 0.556 4.896 4.340 0.000 0.000 0.279 134 Q C -0.166 175.832 176.000 -0.003 0.000 1.101 134 Q CA -0.952 54.852 55.803 0.002 0.000 0.830 134 Q CB 2.479 31.223 28.738 0.011 0.000 1.402 134 Q HN 0.278 nan 8.270 nan 0.000 0.445 135 K N -0.614 119.779 120.400 -0.012 0.000 2.533 135 K HA 0.637 4.957 4.320 0.000 0.000 0.272 135 K C -2.998 173.586 176.600 -0.028 0.000 0.985 135 K CA -1.991 54.286 56.287 -0.018 0.000 0.876 135 K CB 1.477 33.962 32.500 -0.025 0.000 1.452 135 K HN 0.177 nan 8.250 nan 0.000 0.439 136 P HA 0.050 nan 4.420 nan 0.000 0.268 136 P C -0.396 176.858 177.300 -0.076 0.000 1.208 136 P CA -0.376 62.709 63.100 -0.025 0.000 0.777 136 P CB 0.258 31.952 31.700 -0.009 0.000 0.875 137 I N 1.679 122.186 120.570 -0.104 0.000 2.452 137 I HA 0.062 4.232 4.170 0.000 0.000 0.287 137 I C 1.219 177.265 176.117 -0.117 0.000 1.079 137 I CA 0.145 61.301 61.300 -0.240 0.000 1.387 137 I CB -0.435 37.301 38.000 -0.439 0.000 1.404 137 I HN 0.388 nan 8.210 nan 0.000 0.522 138 T N 4.553 119.028 114.554 -0.132 0.000 2.882 138 T HA 0.274 4.624 4.350 0.000 0.000 0.287 138 T C -1.703 172.964 174.700 -0.054 0.000 1.014 138 T CA -1.531 60.533 62.100 -0.060 0.000 1.049 138 T CB 1.129 69.965 68.868 -0.054 0.000 1.001 138 T HN 0.312 nan 8.240 nan 0.000 0.525 139 P HA -0.093 nan 4.420 nan 0.000 0.216 139 P C 1.378 178.663 177.300 -0.025 0.000 1.150 139 P CA 1.010 64.160 63.100 0.084 0.000 0.843 139 P CB 0.127 31.916 31.700 0.148 0.000 0.787 140 E N -1.290 118.895 120.200 -0.025 0.000 2.152 140 E HA -0.108 4.242 4.350 0.000 0.000 0.192 140 E C 1.598 178.161 176.600 -0.063 0.000 0.983 140 E CA 1.173 57.556 56.400 -0.029 0.000 0.818 140 E CB -0.221 29.471 29.700 -0.013 0.000 0.758 140 E HN 0.162 nan 8.360 nan 0.000 0.467 141 T N 0.419 114.911 114.554 -0.104 0.000 2.708 141 T HA -0.148 4.202 4.350 0.000 0.000 0.266 141 T C 1.862 176.502 174.700 -0.100 0.000 1.037 141 T CA 1.249 63.278 62.100 -0.118 0.000 1.146 141 T CB -0.232 68.500 68.868 -0.227 0.000 0.865 141 T HN 0.266 nan 8.240 nan 0.000 0.435 142 A N 1.525 124.193 122.820 -0.253 0.000 1.902 142 A HA -0.125 4.195 4.320 0.000 0.000 0.217 142 A C 2.158 179.552 177.584 -0.316 0.000 1.181 142 A CA 1.626 53.456 52.037 -0.345 0.000 0.623 142 A CB -0.564 17.847 19.000 -0.981 0.000 0.818 142 A HN 0.567 nan 8.150 nan 0.000 0.443 143 E N -0.559 119.497 120.200 -0.241 0.000 2.204 143 E HA -0.189 4.161 4.350 0.000 0.000 0.195 143 E C 2.026 178.627 176.600 0.002 0.000 0.990 143 E CA 1.271 57.653 56.400 -0.030 0.000 0.821 143 E CB -0.074 29.647 29.700 0.036 0.000 0.750 143 E HN 0.659 nan 8.360 nan 0.000 0.477 144 K N 0.591 120.987 120.400 -0.007 0.000 2.103 144 K HA -0.122 4.198 4.320 0.000 0.000 0.204 144 K C 2.104 178.715 176.600 0.019 0.000 1.052 144 K CA 0.506 56.799 56.287 0.011 0.000 0.945 144 K CB 0.045 32.552 32.500 0.012 0.000 0.722 144 K HN 0.044 nan 8.250 nan 0.000 0.443 145 L N 0.978 122.220 121.223 0.032 0.000 2.093 145 L HA -0.025 4.315 4.340 0.000 0.000 0.208 145 L C 2.143 179.019 176.870 0.011 0.000 1.085 145 L CA 1.783 56.618 54.840 -0.008 0.000 0.755 145 L CB -0.528 41.475 42.059 -0.093 0.000 0.904 145 L HN 0.187 nan 8.230 nan 0.000 0.435 146 A N -0.290 122.558 122.820 0.047 0.000 1.883 146 A HA -0.231 4.089 4.320 0.000 0.000 0.217 146 A C 2.421 180.027 177.584 0.036 0.000 1.186 146 A CA 1.879 53.965 52.037 0.083 0.000 0.624 146 A CB -0.560 18.520 19.000 0.133 0.000 0.822 146 A HN 0.479 nan 8.150 nan 0.000 0.444 147 R N -0.570 119.945 120.500 0.025 0.000 2.096 147 R HA -0.127 4.213 4.340 0.000 0.000 0.235 147 R C 1.559 177.865 176.300 0.009 0.000 1.127 147 R CA 1.538 57.643 56.100 0.009 0.000 0.968 147 R CB -0.422 29.884 30.300 0.010 0.000 0.861 147 R HN 0.496 nan 8.270 nan 0.000 0.440 148 D N 0.506 120.915 120.400 0.014 0.000 2.144 148 D HA -0.071 4.569 4.640 0.000 0.000 0.200 148 D C 1.510 177.827 176.300 0.028 0.000 0.978 148 D CA 0.982 54.989 54.000 0.012 0.000 0.833 148 D CB 0.067 40.867 40.800 -0.000 0.000 0.961 148 D HN 0.143 nan 8.370 nan 0.000 0.470 149 L N -0.178 121.078 121.223 0.056 0.000 2.611 149 L HA 0.184 4.524 4.340 0.000 0.000 0.229 149 L C 0.155 177.130 176.870 0.176 0.000 1.137 149 L CA 0.002 54.920 54.840 0.129 0.000 0.901 149 L CB -0.206 41.963 42.059 0.184 0.000 1.098 149 L HN -0.042 nan 8.230 nan 0.000 0.456 150 K N 0.119 120.548 120.400 0.048 0.000 3.096 150 K HA -0.178 4.142 4.320 0.000 0.000 0.266 150 K C 0.369 176.803 176.600 -0.277 0.000 1.043 150 K CA 0.320 56.581 56.287 -0.044 0.000 0.758 150 K CB -1.392 31.110 32.500 0.004 0.000 1.260 150 K HN 0.410 nan 8.250 nan 0.000 0.481 151 A N 0.038 122.643 122.820 -0.359 0.000 2.366 151 A HA 0.332 4.652 4.320 0.000 0.000 0.249 151 A C 1.669 179.013 177.584 -0.400 0.000 1.084 151 A CA -0.123 51.463 52.037 -0.752 0.000 0.794 151 A CB 0.581 19.397 19.000 -0.307 0.000 1.034 151 A HN 0.077 nan 8.150 nan 0.000 0.491 152 V N 1.024 120.705 119.914 -0.388 0.000 2.233 152 V HA -0.095 4.025 4.120 0.000 0.000 0.247 152 V C 1.094 177.127 176.094 -0.101 0.000 1.050 152 V CA 2.476 64.663 62.300 -0.189 0.000 1.010 152 V CB -1.271 30.468 31.823 -0.140 0.000 0.637 152 V HN 1.055 nan 8.190 nan 0.000 0.444 153 K N -1.687 118.674 120.400 -0.065 0.000 2.617 153 K HA 0.356 4.676 4.320 0.000 0.000 0.293 153 K C -1.623 175.035 176.600 0.097 0.000 1.034 153 K CA -0.851 55.445 56.287 0.014 0.000 0.884 153 K CB 1.532 34.032 32.500 -0.001 0.000 1.541 153 K HN -0.067 nan 8.250 nan 0.000 0.409 154 Y N 1.628 121.939 120.300 0.018 0.000 2.328 154 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 154 Y C -0.779 175.134 175.900 0.021 0.000 1.008 154 Y CA -0.520 57.616 58.100 0.059 0.000 1.129 154 Y CB 1.283 39.811 38.460 0.112 0.000 1.185 154 Y HN 0.541 nan 8.280 nan 0.000 0.476 155 V N 3.330 122.861 119.914 -0.637 0.000 2.960 155 V HA 0.823 4.943 4.120 0.000 0.000 0.315 155 V C -1.179 174.352 176.094 -0.938 0.000 1.087 155 V CA -0.980 60.933 62.300 -0.645 0.000 0.982 155 V CB 1.811 33.419 31.823 -0.358 0.000 1.039 155 V HN 0.847 nan 8.190 nan 0.000 0.437 156 E N 1.833 121.666 120.200 -0.612 0.000 2.408 156 E HA 0.843 5.193 4.350 0.000 0.000 0.275 156 E C -1.034 175.421 176.600 -0.241 0.000 0.935 156 E CA -0.823 55.321 56.400 -0.427 0.000 0.775 156 E CB 2.238 31.769 29.700 -0.283 0.000 1.277 156 E HN 1.324 nan 8.360 nan 0.000 0.455 157 C N -0.749 118.442 119.300 -0.181 0.000 3.311 157 C HA 0.839 5.299 4.460 0.000 0.000 0.325 157 C C -0.706 174.241 174.990 -0.071 0.000 1.352 157 C CA -0.852 58.097 59.018 -0.114 0.000 1.308 157 C CB 1.158 28.828 27.740 -0.116 0.000 1.619 157 C HN 0.736 nan 8.230 nan 0.000 0.469 158 S N 0.355 116.032 115.700 -0.038 0.000 2.454 158 S HA 0.662 5.132 4.470 0.000 0.000 0.306 158 S C 0.790 175.403 174.600 0.021 0.000 1.100 158 S CA 0.247 58.436 58.200 -0.017 0.000 1.087 158 S CB 1.441 64.621 63.200 -0.035 0.000 1.019 158 S HN 1.948 nan 8.310 nan 0.000 0.480 159 A N 4.490 127.358 122.820 0.079 0.000 2.016 159 A HA 0.122 4.442 4.320 0.000 0.000 0.217 159 A C 1.782 179.451 177.584 0.142 0.000 1.162 159 A CA 0.701 52.846 52.037 0.179 0.000 0.662 159 A CB -0.565 18.617 19.000 0.303 0.000 0.812 159 A HN 0.816 nan 8.150 nan 0.000 0.450 160 L N 0.264 121.432 121.223 -0.091 0.000 2.072 160 L HA -0.076 4.264 4.340 0.000 0.000 0.205 160 L C 2.600 179.345 176.870 -0.208 0.000 1.079 160 L CA 2.752 57.327 54.840 -0.441 0.000 0.752 160 L CB -0.494 41.222 42.059 -0.571 0.000 0.906 160 L HN 0.507 nan 8.230 nan 0.000 0.436 161 T N -5.091 109.397 114.554 -0.109 0.000 3.037 161 T HA 0.056 4.406 4.350 0.000 0.000 0.251 161 T C 1.041 175.730 174.700 -0.017 0.000 1.079 161 T CA 0.501 62.563 62.100 -0.064 0.000 1.067 161 T CB 0.070 68.904 68.868 -0.056 0.000 0.948 161 T HN 0.512 nan 8.240 nan 0.000 0.496 162 Q N -0.324 119.481 119.800 0.009 0.000 2.385 162 Q HA -0.173 4.167 4.340 0.000 0.000 0.215 162 Q C 0.293 176.311 176.000 0.030 0.000 0.671 162 Q CA 0.547 56.378 55.803 0.046 0.000 1.335 162 Q CB -1.363 27.413 28.738 0.063 0.000 1.425 162 Q HN 0.666 nan 8.270 nan 0.000 0.781 163 R N 0.770 121.272 120.500 0.003 0.000 2.446 163 R HA 0.195 4.535 4.340 0.000 0.000 0.314 163 R C 1.163 177.451 176.300 -0.020 0.000 1.003 163 R CA 1.610 57.705 56.100 -0.008 0.000 1.018 163 R CB -0.114 30.175 30.300 -0.018 0.000 0.945 163 R HN 0.431 nan 8.270 nan 0.000 0.419 164 G N 3.684 112.471 108.800 -0.022 0.000 2.184 164 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 164 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 164 G C 0.444 175.306 174.900 -0.063 0.000 0.975 164 G CA 0.314 45.382 45.100 -0.052 0.000 0.642 164 G HN 0.598 nan 8.290 nan 0.000 0.536 165 L N 0.428 121.645 121.223 -0.010 0.000 2.044 165 L HA 0.310 4.650 4.340 0.000 0.000 0.205 165 L C 2.674 179.563 176.870 0.032 0.000 1.075 165 L CA 2.937 57.791 54.840 0.023 0.000 0.747 165 L CB -0.560 41.573 42.059 0.124 0.000 0.903 165 L HN 0.306 nan 8.230 nan 0.000 0.435 166 K N -0.486 119.971 120.400 0.094 0.000 2.063 166 K HA -0.249 4.071 4.320 0.000 0.000 0.208 166 K C 1.990 178.600 176.600 0.017 0.000 1.048 166 K CA 1.777 58.137 56.287 0.122 0.000 0.928 166 K CB -0.371 32.226 32.500 0.162 0.000 0.713 166 K HN 0.397 nan 8.250 nan 0.000 0.442 167 N N 0.604 119.285 118.700 -0.032 0.000 2.166 167 N HA -0.152 4.588 4.740 0.000 0.000 0.186 167 N C 1.490 176.905 175.510 -0.157 0.000 1.019 167 N CA 0.983 53.988 53.050 -0.075 0.000 0.856 167 N CB -0.005 38.435 38.487 -0.078 0.000 0.993 167 N HN -0.086 nan 8.380 nan 0.000 0.426 168 V N -0.109 119.644 119.914 -0.267 0.000 2.252 168 V HA -0.253 3.867 4.120 0.000 0.000 0.249 168 V C 1.671 177.455 176.094 -0.517 0.000 1.056 168 V CA 1.888 63.903 62.300 -0.476 0.000 1.022 168 V CB -0.762 30.613 31.823 -0.746 0.000 0.641 168 V HN 0.313 nan 8.190 nan 0.000 0.445 169 F N -0.144 119.630 119.950 -0.293 0.000 2.367 169 F HA -0.036 4.491 4.527 0.000 0.000 0.298 169 F C 2.197 177.916 175.800 -0.135 0.000 1.094 169 F CA 1.000 58.839 58.000 -0.268 0.000 1.409 169 F CB -0.416 38.258 39.000 -0.544 0.000 1.064 169 F HN 0.178 nan 8.300 nan 0.000 0.528 170 D N 0.199 120.616 120.400 0.027 0.000 2.144 170 D HA -0.130 4.510 4.640 0.000 0.000 0.200 170 D C 2.106 178.381 176.300 -0.041 0.000 0.978 170 D CA 1.015 55.018 54.000 0.005 0.000 0.833 170 D CB -0.250 40.550 40.800 -0.000 0.000 0.961 170 D HN 0.190 nan 8.370 nan 0.000 0.470 171 E N 0.340 120.494 120.200 -0.077 0.000 2.208 171 E HA -0.004 4.346 4.350 0.000 0.000 0.193 171 E C 1.974 178.528 176.600 -0.078 0.000 0.988 171 E CA 0.443 56.791 56.400 -0.087 0.000 0.828 171 E CB -0.009 29.622 29.700 -0.114 0.000 0.763 171 E HN 0.195 nan 8.360 nan 0.000 0.478 172 A N 0.874 123.646 122.820 -0.079 0.000 1.929 172 A HA -0.092 4.228 4.320 0.000 0.000 0.216 172 A C 2.263 179.845 177.584 -0.003 0.000 1.176 172 A CA 0.742 52.755 52.037 -0.040 0.000 0.628 172 A CB -0.458 18.524 19.000 -0.030 0.000 0.816 172 A HN 0.145 nan 8.150 nan 0.000 0.444 173 I N -0.773 119.797 120.570 0.002 0.000 2.202 173 I HA -0.223 3.947 4.170 0.000 0.000 0.242 173 I C 2.242 178.322 176.117 -0.062 0.000 1.091 173 I CA 0.783 62.072 61.300 -0.018 0.000 1.368 173 I CB -0.265 37.706 38.000 -0.048 0.000 1.058 173 I HN 0.210 nan 8.210 nan 0.000 0.410 174 L N 0.747 121.925 121.223 -0.075 0.000 2.012 174 L HA -0.210 4.130 4.340 0.000 0.000 0.210 174 L C 2.678 179.517 176.870 -0.050 0.000 1.073 174 L CA 2.227 57.021 54.840 -0.077 0.000 0.748 174 L CB -1.308 40.709 42.059 -0.071 0.000 0.891 174 L HN 0.232 nan 8.230 nan 0.000 0.431 175 A N -0.973 121.822 122.820 -0.041 0.000 1.933 175 A HA -0.143 4.177 4.320 0.000 0.000 0.218 175 A C 2.408 179.984 177.584 -0.013 0.000 1.175 175 A CA 1.812 53.831 52.037 -0.030 0.000 0.628 175 A CB -0.833 18.149 19.000 -0.030 0.000 0.814 175 A HN 0.406 nan 8.150 nan 0.000 0.444 176 A N -0.871 121.946 122.820 -0.006 0.000 2.067 176 A HA 0.206 4.526 4.320 0.000 0.000 0.217 176 A C 1.994 179.585 177.584 0.012 0.000 1.156 176 A CA 1.006 53.047 52.037 0.008 0.000 0.683 176 A CB -0.347 18.664 19.000 0.019 0.000 0.808 176 A HN 0.453 nan 8.150 nan 0.000 0.455 177 L N -0.556 120.665 121.223 -0.003 0.000 2.375 177 L HA 0.044 4.384 4.340 0.000 0.000 0.215 177 L C 1.092 177.965 176.870 0.004 0.000 1.108 177 L CA 0.070 54.913 54.840 0.005 0.000 0.830 177 L CB -0.282 41.756 42.059 -0.035 0.000 0.959 177 L HN 0.438 nan 8.230 nan 0.000 0.457 178 E N 0.000 120.196 120.200 -0.006 0.000 2.725 178 E HA 0.000 4.350 4.350 0.000 0.000 0.291 178 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 178 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440