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 1l9x_1_A DATA FIRST_RESID 7 DATA SEQUENCE AKKPIIGILM QKCRNKVMKN YGRYYIAASY VKYLESAGAR VVPVRLDLTE DATA SEQUENCE KDYEILFKSI NGILFPGGSV DLRRSDYAKV AKIFYNLSIQ SFDDGDYFPV DATA SEQUENCE WGTCLGFEEL SLLISGECLL TATDTVDVAM PLNFTGGQLH SRMFQNFPTE DATA SEQUENCE LLLSLAVEPL TANFHKWSLS VKNFTMNEKL KKFFNVLTTN TDGKIEFIST DATA SEQUENCE MEGYKYPVYG VQWHPEKAPY EWKNLDGISH APNAVKTAFY LAEFFVNEAR DATA SEQUENCE KNNHHFKSES EEEKALIYQF SPIYTGNISS FQQCYIFD 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.569 177.584 -0.025 0.000 1.274 7 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 7 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 8 K N 1.494 121.874 120.400 -0.033 0.000 2.110 8 K HA 0.550 4.868 4.320 -0.003 0.000 0.263 8 K C -0.599 175.982 176.600 -0.031 0.000 0.975 8 K CA -0.510 55.756 56.287 -0.035 0.000 0.895 8 K CB 2.007 34.476 32.500 -0.053 0.000 1.060 8 K HN 0.569 nan 8.250 nan 0.000 0.448 9 K N 2.929 123.318 120.400 -0.018 0.000 2.762 9 K HA 0.209 4.527 4.320 -0.003 0.000 0.180 9 K C -2.419 174.173 176.600 -0.013 0.000 1.067 9 K CA -1.481 54.800 56.287 -0.010 0.000 0.973 9 K CB 0.919 33.427 32.500 0.014 0.000 1.290 9 K HN 0.438 nan 8.250 nan 0.000 0.604 10 P HA 0.056 nan 4.420 nan 0.000 0.266 10 P C -0.432 176.825 177.300 -0.072 0.000 1.195 10 P CA 0.241 63.289 63.100 -0.087 0.000 0.768 10 P CB 0.984 32.582 31.700 -0.170 0.000 0.838 11 I N 3.625 124.168 120.570 -0.045 0.000 2.447 11 I HA 0.401 4.569 4.170 -0.003 0.000 0.287 11 I C 0.245 176.328 176.117 -0.055 0.000 1.023 11 I CA -0.860 60.434 61.300 -0.010 0.000 1.083 11 I CB 1.663 39.740 38.000 0.128 0.000 1.245 11 I HN 0.167 nan 8.210 nan 0.000 0.434 12 I N 4.616 125.131 120.570 -0.091 0.000 2.474 12 I HA 0.508 4.676 4.170 -0.003 0.000 0.294 12 I C 0.604 176.698 176.117 -0.038 0.000 1.005 12 I CA -0.537 60.697 61.300 -0.110 0.000 1.113 12 I CB 2.094 39.988 38.000 -0.177 0.000 1.289 12 I HN 0.586 nan 8.210 nan 0.000 0.436 13 G N 5.973 114.764 108.800 -0.016 0.000 2.425 13 G HA2 0.749 4.707 3.960 -0.003 0.000 0.302 13 G HA3 0.749 4.707 3.960 -0.003 0.000 0.302 13 G C -0.740 174.121 174.900 -0.066 0.000 1.159 13 G CA -0.425 44.649 45.100 -0.043 0.000 0.865 13 G HN 0.488 nan 8.290 nan 0.000 0.515 14 I N 0.994 121.497 120.570 -0.113 0.000 2.499 14 I HA 0.231 4.399 4.170 -0.003 0.000 0.288 14 I C -0.164 175.844 176.117 -0.181 0.000 1.048 14 I CA -0.617 60.615 61.300 -0.113 0.000 1.062 14 I CB 2.186 40.125 38.000 -0.101 0.000 1.238 14 I HN 0.149 nan 8.210 nan 0.000 0.426 15 L N 6.014 127.135 121.223 -0.169 0.000 2.416 15 L HA 0.296 4.634 4.340 -0.003 0.000 0.272 15 L C 0.371 177.132 176.870 -0.181 0.000 1.161 15 L CA 0.114 54.817 54.840 -0.228 0.000 0.845 15 L CB 0.518 42.358 42.059 -0.365 0.000 1.119 15 L HN 0.532 nan 8.230 nan 0.000 0.464 16 M N 2.596 122.078 119.600 -0.197 0.000 2.159 16 M HA 0.315 4.794 4.480 -0.003 0.000 0.293 16 M C -0.424 175.902 176.300 0.043 0.000 1.186 16 M CA 0.028 55.247 55.300 -0.135 0.000 1.073 16 M CB 0.897 33.383 32.600 -0.191 0.000 1.419 16 M HN 0.553 nan 8.290 nan 0.000 0.490 17 Q N -0.045 119.811 119.800 0.093 0.000 2.456 17 Q HA 0.402 4.741 4.340 -0.003 0.000 0.284 17 Q C -1.462 174.750 176.000 0.353 0.000 1.061 17 Q CA -1.041 54.883 55.803 0.202 0.000 0.799 17 Q CB 2.640 31.378 28.738 -0.001 0.000 1.445 17 Q HN 0.443 nan 8.270 nan 0.000 0.411 18 K N 0.662 121.229 120.400 0.277 0.000 2.350 18 K HA 0.211 4.529 4.320 -0.003 0.000 0.279 18 K C -0.566 176.151 176.600 0.196 0.000 1.027 18 K CA -0.228 56.098 56.287 0.064 0.000 0.969 18 K CB 0.480 32.953 32.500 -0.045 0.000 0.954 18 K HN 0.535 nan 8.250 nan 0.000 0.474 19 C N 2.467 121.851 119.300 0.140 0.000 2.653 19 C HA 0.125 4.583 4.460 -0.003 0.000 0.421 19 C C 1.709 176.714 174.990 0.025 0.000 1.334 19 C CA -0.273 58.807 59.018 0.102 0.000 1.885 19 C CB 0.046 27.807 27.740 0.035 0.000 2.645 19 C HN 0.893 nan 8.230 nan 0.000 0.601 20 R N 1.930 122.429 120.500 -0.002 0.000 2.369 20 R HA 0.122 4.460 4.340 -0.003 0.000 0.210 20 R C 0.700 176.985 176.300 -0.024 0.000 0.881 20 R CA 0.119 56.220 56.100 0.002 0.000 1.031 20 R CB -0.258 30.061 30.300 0.031 0.000 1.184 20 R HN 0.794 nan 8.270 nan 0.000 0.581 21 N N 1.347 120.007 118.700 -0.067 0.000 2.475 21 N HA -0.043 4.695 4.740 -0.003 0.000 0.267 21 N C 0.393 175.882 175.510 -0.035 0.000 1.169 21 N CA 0.178 53.189 53.050 -0.066 0.000 0.947 21 N CB 0.956 39.373 38.487 -0.117 0.000 1.061 21 N HN -0.056 nan 8.380 nan 0.000 0.466 22 K N 3.132 123.522 120.400 -0.017 0.000 2.044 22 K HA -0.103 4.216 4.320 -0.003 0.000 0.210 22 K C 1.615 178.229 176.600 0.023 0.000 1.049 22 K CA 1.158 57.446 56.287 0.002 0.000 0.927 22 K CB -0.404 32.097 32.500 0.002 0.000 0.713 22 K HN 0.478 nan 8.250 nan 0.000 0.443 23 V N 1.242 121.170 119.914 0.024 0.000 2.358 23 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 23 V C 2.479 178.656 176.094 0.138 0.000 1.047 23 V CA 1.639 63.984 62.300 0.075 0.000 1.035 23 V CB -0.411 31.438 31.823 0.042 0.000 0.658 23 V HN 0.306 nan 8.190 nan 0.000 0.452 24 M N -0.498 119.124 119.600 0.037 0.000 2.213 24 M HA -0.205 4.273 4.480 -0.003 0.000 0.263 24 M C 2.206 178.589 176.300 0.137 0.000 1.062 24 M CA 1.718 57.039 55.300 0.035 0.000 1.105 24 M CB -0.515 32.019 32.600 -0.110 0.000 1.385 24 M HN 0.255 nan 8.290 nan 0.000 0.417 25 K N 0.138 120.587 120.400 0.082 0.000 2.280 25 K HA -0.105 4.213 4.320 -0.003 0.000 0.202 25 K C 1.413 178.067 176.600 0.089 0.000 1.047 25 K CA 0.834 57.163 56.287 0.069 0.000 0.942 25 K CB -0.293 32.224 32.500 0.028 0.000 0.739 25 K HN 0.375 nan 8.250 nan 0.000 0.457 26 N N -0.003 118.769 118.700 0.121 0.000 2.381 26 N HA -0.117 4.621 4.740 -0.003 0.000 0.182 26 N C 1.082 176.534 175.510 -0.098 0.000 1.025 26 N CA 1.175 54.225 53.050 -0.001 0.000 0.888 26 N CB 0.012 38.462 38.487 -0.062 0.000 0.965 26 N HN 0.319 nan 8.380 nan 0.000 0.438 27 Y N -0.401 119.909 120.300 0.017 0.000 2.503 27 Y HA 0.390 4.939 4.550 -0.003 0.000 0.277 27 Y C 1.654 177.586 175.900 0.054 0.000 1.102 27 Y CA 0.166 58.283 58.100 0.028 0.000 1.261 27 Y CB 0.523 38.992 38.460 0.014 0.000 1.096 27 Y HN -0.063 nan 8.280 nan 0.000 0.546 28 G N -0.947 107.979 108.800 0.209 0.000 2.322 28 G HA2 0.223 4.182 3.960 -0.003 0.000 0.295 28 G HA3 0.223 4.182 3.960 -0.003 0.000 0.295 28 G C -0.236 174.746 174.900 0.137 0.000 1.369 28 G CA -0.918 44.293 45.100 0.185 0.000 0.821 28 G HN -0.112 nan 8.290 nan 0.000 0.536 29 R N -1.207 119.363 120.500 0.116 0.000 2.173 29 R HA 0.199 4.538 4.340 -0.003 0.000 0.208 29 R C -0.149 175.975 176.300 -0.293 0.000 1.035 29 R CA 0.827 56.847 56.100 -0.133 0.000 1.004 29 R CB 0.164 30.291 30.300 -0.288 0.000 0.917 29 R HN 0.498 nan 8.270 nan 0.000 0.462 30 Y N -0.889 119.574 120.300 0.271 0.000 2.602 30 Y HA 0.384 4.932 4.550 -0.003 0.000 0.342 30 Y C -0.387 175.803 175.900 0.484 0.000 1.029 30 Y CA -1.548 56.750 58.100 0.330 0.000 1.080 30 Y CB 1.369 39.977 38.460 0.247 0.000 1.284 30 Y HN -0.071 nan 8.280 nan 0.000 0.485 31 Y N -1.166 119.393 120.300 0.432 0.000 2.638 31 Y HA 0.849 5.397 4.550 -0.003 0.000 0.335 31 Y C -2.231 173.851 175.900 0.303 0.000 1.155 31 Y CA -2.218 56.092 58.100 0.350 0.000 1.046 31 Y CB 1.288 39.834 38.460 0.143 0.000 1.303 31 Y HN 0.496 nan 8.280 nan 0.000 0.460 32 I N 2.494 123.144 120.570 0.133 0.000 2.571 32 I HA 0.631 4.799 4.170 -0.003 0.000 0.289 32 I C -0.572 175.628 176.117 0.138 0.000 1.115 32 I CA -1.347 59.921 61.300 -0.054 0.000 1.045 32 I CB 2.087 40.156 38.000 0.115 0.000 1.238 32 I HN 0.992 nan 8.210 nan 0.000 0.424 33 A N 4.149 126.968 122.820 -0.003 0.000 2.488 33 A HA 0.501 4.819 4.320 -0.003 0.000 0.249 33 A C 1.317 178.998 177.584 0.162 0.000 1.083 33 A CA 0.445 52.431 52.037 -0.085 0.000 0.768 33 A CB 0.660 19.323 19.000 -0.562 0.000 1.017 33 A HN 0.987 nan 8.150 nan 0.000 0.496 34 A N 2.452 125.378 122.820 0.176 0.000 2.024 34 A HA -0.102 4.217 4.320 -0.003 0.000 0.220 34 A C 2.352 179.998 177.584 0.104 0.000 1.164 34 A CA 2.214 54.406 52.037 0.259 0.000 0.643 34 A CB -0.943 18.165 19.000 0.180 0.000 0.806 34 A HN 1.596 nan 8.150 nan 0.000 0.451 35 S N -1.190 114.523 115.700 0.023 0.000 2.419 35 S HA -0.224 4.244 4.470 -0.003 0.000 0.235 35 S C 1.745 176.262 174.600 -0.138 0.000 1.019 35 S CA 1.450 59.593 58.200 -0.095 0.000 0.982 35 S CB -0.863 62.322 63.200 -0.025 0.000 0.789 35 S HN 0.646 nan 8.310 nan 0.000 0.490 36 Y N 1.516 121.843 120.300 0.043 0.000 2.263 36 Y HA 0.019 4.567 4.550 -0.003 0.000 0.292 36 Y C 2.721 178.666 175.900 0.075 0.000 1.130 36 Y CA 0.757 58.894 58.100 0.062 0.000 1.179 36 Y CB -0.468 38.011 38.460 0.031 0.000 0.998 36 Y HN 0.122 nan 8.280 nan 0.000 0.532 37 V N 0.365 120.376 119.914 0.162 0.000 2.270 37 V HA -0.296 3.822 4.120 -0.003 0.000 0.245 37 V C 2.050 178.148 176.094 0.007 0.000 1.043 37 V CA 1.937 64.273 62.300 0.060 0.000 1.014 37 V CB -0.539 31.304 31.823 0.034 0.000 0.645 37 V HN 0.349 nan 8.190 nan 0.000 0.447 38 K N -0.786 119.546 120.400 -0.114 0.000 2.063 38 K HA -0.236 4.083 4.320 -0.003 0.000 0.208 38 K C 2.192 178.684 176.600 -0.179 0.000 1.048 38 K CA 2.040 58.133 56.287 -0.324 0.000 0.928 38 K CB -0.470 31.442 32.500 -0.980 0.000 0.713 38 K HN 0.538 nan 8.250 nan 0.000 0.442 39 Y N 1.963 122.144 120.300 -0.199 0.000 2.097 39 Y HA -0.242 4.306 4.550 -0.002 0.000 0.282 39 Y C 1.807 177.733 175.900 0.043 0.000 1.152 39 Y CA 1.533 59.687 58.100 0.089 0.000 1.136 39 Y CB -0.337 38.172 38.460 0.082 0.000 0.975 39 Y HN -0.074 nan 8.280 nan 0.000 0.498 40 L N -0.150 121.077 121.223 0.008 0.000 2.056 40 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 40 L C 2.404 179.211 176.870 -0.104 0.000 1.078 40 L CA 1.630 56.397 54.840 -0.122 0.000 0.749 40 L CB -0.608 41.445 42.059 -0.010 0.000 0.901 40 L HN 0.273 nan 8.230 nan 0.000 0.433 41 E N 0.082 120.263 120.200 -0.032 0.000 2.153 41 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 41 E C 2.284 178.904 176.600 0.035 0.000 0.988 41 E CA 1.487 57.889 56.400 0.003 0.000 0.811 41 E CB -0.062 29.664 29.700 0.043 0.000 0.746 41 E HN 0.529 nan 8.360 nan 0.000 0.466 42 S N 0.659 116.400 115.700 0.069 0.000 2.442 42 S HA -0.073 4.395 4.470 -0.003 0.000 0.236 42 S C 1.892 176.595 174.600 0.172 0.000 1.007 42 S CA 0.909 59.210 58.200 0.169 0.000 0.965 42 S CB 0.042 63.426 63.200 0.306 0.000 0.773 42 S HN 0.235 nan 8.310 nan 0.000 0.504 43 A N 0.315 123.119 122.820 -0.027 0.000 2.345 43 A HA 0.627 4.946 4.320 -0.003 0.000 0.225 43 A C 1.438 178.965 177.584 -0.094 0.000 1.243 43 A CA 0.217 52.169 52.037 -0.142 0.000 0.875 43 A CB -0.888 17.873 19.000 -0.398 0.000 0.929 43 A HN 1.552 nan 8.150 nan 0.000 0.502 44 G N -1.786 106.994 108.800 -0.033 0.000 2.165 44 G HA2 0.206 4.165 3.960 -0.003 0.000 0.226 44 G HA3 0.206 4.165 3.960 -0.003 0.000 0.226 44 G C 0.160 175.020 174.900 -0.066 0.000 1.035 44 G CA 0.211 45.291 45.100 -0.032 0.000 0.744 44 G HN 1.607 nan 8.290 nan 0.000 0.501 45 A N -0.672 122.099 122.820 -0.082 0.000 2.384 45 A HA 0.967 5.285 4.320 -0.003 0.000 0.312 45 A C 0.255 177.800 177.584 -0.066 0.000 1.113 45 A CA -0.661 51.315 52.037 -0.102 0.000 0.779 45 A CB 1.275 20.172 19.000 -0.171 0.000 1.307 45 A HN 0.446 nan 8.150 nan 0.000 0.436 46 R N -0.420 120.036 120.500 -0.073 0.000 2.758 46 R HA 0.700 5.039 4.340 -0.003 0.000 0.265 46 R C -1.240 174.978 176.300 -0.137 0.000 1.016 46 R CA -0.627 55.407 56.100 -0.110 0.000 1.040 46 R CB 1.959 32.202 30.300 -0.095 0.000 1.152 46 R HN 0.463 nan 8.270 nan 0.000 0.503 47 V N 1.647 121.437 119.914 -0.207 0.000 2.680 47 V HA 0.437 4.555 4.120 -0.003 0.000 0.309 47 V C -0.697 175.299 176.094 -0.164 0.000 1.052 47 V CA -0.792 61.411 62.300 -0.161 0.000 0.908 47 V CB 2.177 33.906 31.823 -0.157 0.000 1.001 47 V HN 0.395 nan 8.190 nan 0.000 0.431 48 V N 5.881 125.738 119.914 -0.095 0.000 2.444 48 V HA 0.439 4.557 4.120 -0.003 0.000 0.294 48 V C -2.373 173.637 176.094 -0.141 0.000 1.022 48 V CA -1.741 60.520 62.300 -0.065 0.000 0.850 48 V CB 2.446 34.318 31.823 0.082 0.000 0.992 48 V HN 0.760 nan 8.190 nan 0.000 0.426 49 P HA 0.228 nan 4.420 nan 0.000 0.281 49 P C -0.748 176.325 177.300 -0.378 0.000 1.252 49 P CA -0.083 62.754 63.100 -0.438 0.000 0.778 49 P CB 1.565 32.778 31.700 -0.811 0.000 0.895 50 V N 5.599 125.324 119.914 -0.314 0.000 2.350 50 V HA 0.266 4.385 4.120 -0.003 0.000 0.276 50 V C 1.196 177.154 176.094 -0.227 0.000 1.028 50 V CA -0.611 61.581 62.300 -0.181 0.000 0.860 50 V CB 0.574 32.314 31.823 -0.139 0.000 0.990 50 V HN 0.492 nan 8.190 nan 0.000 0.453 51 R N 3.543 123.928 120.500 -0.192 0.000 2.738 51 R HA 0.338 4.676 4.340 -0.003 0.000 0.268 51 R C 0.602 176.853 176.300 -0.082 0.000 1.062 51 R CA -0.304 55.640 56.100 -0.260 0.000 1.158 51 R CB 0.665 30.824 30.300 -0.234 0.000 1.046 51 R HN 0.622 nan 8.270 nan 0.000 0.493 52 L N 1.162 122.239 121.223 -0.243 0.000 2.640 52 L HA 0.072 4.411 4.340 -0.003 0.000 0.230 52 L C 0.349 177.249 176.870 0.051 0.000 1.123 52 L CA 0.176 54.981 54.840 -0.059 0.000 0.900 52 L CB -0.024 41.979 42.059 -0.094 0.000 1.146 52 L HN 0.662 nan 8.230 nan 0.000 0.484 53 D N -0.349 120.041 120.400 -0.017 0.000 2.670 53 D HA 0.199 4.837 4.640 -0.003 0.000 0.255 53 D C 0.269 176.560 176.300 -0.014 0.000 1.286 53 D CA -0.128 53.887 54.000 0.025 0.000 0.830 53 D CB -0.090 40.717 40.800 0.012 0.000 1.065 53 D HN 0.110 nan 8.370 nan 0.000 0.486 54 L N 0.233 121.410 121.223 -0.077 0.000 2.448 54 L HA 0.478 4.816 4.340 -0.003 0.000 0.258 54 L C 1.122 177.826 176.870 -0.277 0.000 1.104 54 L CA -0.940 53.691 54.840 -0.349 0.000 0.800 54 L CB 1.044 42.596 42.059 -0.845 0.000 1.241 54 L HN 0.015 nan 8.230 nan 0.000 0.472 55 T N -3.576 110.806 114.554 -0.286 0.000 2.847 55 T HA 0.109 4.457 4.350 -0.003 0.000 0.279 55 T C 0.740 175.368 174.700 -0.121 0.000 0.984 55 T CA -0.537 61.482 62.100 -0.135 0.000 0.988 55 T CB 1.623 70.429 68.868 -0.102 0.000 1.040 55 T HN 0.632 nan 8.240 nan 0.000 0.528 56 E N 0.678 120.877 120.200 -0.003 0.000 2.085 56 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 56 E C 1.955 178.530 176.600 -0.041 0.000 0.994 56 E CA 1.657 58.075 56.400 0.032 0.000 0.801 56 E CB -0.343 29.351 29.700 -0.011 0.000 0.743 56 E HN 0.703 nan 8.360 nan 0.000 0.453 57 K N 0.815 121.169 120.400 -0.077 0.000 2.057 57 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 57 K C 1.581 178.111 176.600 -0.117 0.000 1.049 57 K CA 2.018 58.252 56.287 -0.088 0.000 0.931 57 K CB -0.501 31.953 32.500 -0.076 0.000 0.714 57 K HN 0.186 nan 8.250 nan 0.000 0.440 58 D N -0.556 119.734 120.400 -0.184 0.000 2.123 58 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 58 D C 1.920 178.082 176.300 -0.230 0.000 0.992 58 D CA 1.393 55.248 54.000 -0.242 0.000 0.833 58 D CB -0.269 40.306 40.800 -0.375 0.000 0.954 58 D HN 0.373 nan 8.370 nan 0.000 0.455 59 Y N 1.495 121.738 120.300 -0.095 0.000 2.242 59 Y HA -0.087 4.461 4.550 -0.003 0.000 0.291 59 Y C 2.501 178.250 175.900 -0.251 0.000 1.137 59 Y CA 0.658 58.650 58.100 -0.179 0.000 1.181 59 Y CB 0.019 38.299 38.460 -0.300 0.000 0.989 59 Y HN -0.000 nan 8.280 nan 0.000 0.527 60 E N 0.282 120.434 120.200 -0.081 0.000 2.110 60 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 60 E C 2.046 178.619 176.600 -0.045 0.000 0.988 60 E CA 1.336 57.668 56.400 -0.114 0.000 0.804 60 E CB -0.191 29.434 29.700 -0.125 0.000 0.745 60 E HN 0.546 nan 8.360 nan 0.000 0.458 61 I N 0.700 121.232 120.570 -0.063 0.000 2.286 61 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 61 I C 2.441 178.499 176.117 -0.097 0.000 1.104 61 I CA 0.432 61.681 61.300 -0.086 0.000 1.397 61 I CB -0.084 37.866 38.000 -0.084 0.000 1.072 61 I HN 0.114 nan 8.210 nan 0.000 0.417 62 L N 0.559 121.772 121.223 -0.016 0.000 2.046 62 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 62 L C 2.304 179.243 176.870 0.114 0.000 1.077 62 L CA 1.774 56.641 54.840 0.046 0.000 0.747 62 L CB -0.833 41.377 42.059 0.252 0.000 0.896 62 L HN 0.177 nan 8.230 nan 0.000 0.432 63 F N 0.560 120.508 119.950 -0.004 0.000 2.126 63 F HA -0.244 4.281 4.527 -0.002 0.000 0.299 63 F C 2.248 178.029 175.800 -0.032 0.000 1.096 63 F CA 1.894 59.874 58.000 -0.033 0.000 1.255 63 F CB -0.232 38.552 39.000 -0.359 0.000 0.997 63 F HN 0.036 nan 8.300 nan 0.000 0.479 64 K N -0.371 119.942 120.400 -0.145 0.000 2.365 64 K HA -0.053 4.266 4.320 -0.003 0.000 0.199 64 K C 2.066 178.382 176.600 -0.474 0.000 1.045 64 K CA 1.185 57.190 56.287 -0.470 0.000 0.962 64 K CB -0.133 32.181 32.500 -0.309 0.000 0.759 64 K HN 0.223 nan 8.250 nan 0.000 0.469 65 S N 1.054 116.515 115.700 -0.398 0.000 2.404 65 S HA 0.079 4.548 4.470 -0.003 0.000 0.223 65 S C 1.150 175.527 174.600 -0.372 0.000 1.040 65 S CA 0.129 57.936 58.200 -0.656 0.000 0.957 65 S CB -0.092 62.245 63.200 -1.438 0.000 0.826 65 S HN 0.302 nan 8.310 nan 0.000 0.491 66 I N -0.123 120.387 120.570 -0.101 0.000 2.934 66 I HA 0.431 4.600 4.170 -0.003 0.000 0.315 66 I C 0.081 176.313 176.117 0.191 0.000 0.997 66 I CA -0.676 60.695 61.300 0.118 0.000 1.184 66 I CB 0.757 38.870 38.000 0.188 0.000 1.400 66 I HN -0.132 nan 8.210 nan 0.000 0.549 67 N N 0.959 119.649 118.700 -0.017 0.000 2.254 67 N HA 0.406 5.144 4.740 -0.003 0.000 0.190 67 N C 0.113 175.166 175.510 -0.762 0.000 1.107 67 N CA 0.092 52.977 53.050 -0.276 0.000 0.869 67 N CB 1.002 39.358 38.487 -0.219 0.000 0.983 67 N HN 0.909 nan 8.380 nan 0.000 0.487 68 G N -0.101 108.204 108.800 -0.825 0.000 2.451 68 G HA2 0.516 4.475 3.960 -0.003 0.000 0.292 68 G HA3 0.516 4.475 3.960 -0.003 0.000 0.292 68 G C -2.112 172.562 174.900 -0.377 0.000 1.427 68 G CA -0.648 43.766 45.100 -1.144 0.000 0.792 68 G HN 0.046 nan 8.290 nan 0.000 0.498 69 I N -0.361 120.175 120.570 -0.057 0.000 2.802 69 I HA 0.755 4.923 4.170 -0.003 0.000 0.298 69 I C -1.600 174.563 176.117 0.077 0.000 1.176 69 I CA -1.191 60.154 61.300 0.075 0.000 1.025 69 I CB 2.230 40.279 38.000 0.082 0.000 1.243 69 I HN 0.638 nan 8.210 nan 0.000 0.424 70 L N 7.014 128.266 121.223 0.048 0.000 2.341 70 L HA 0.583 4.922 4.340 -0.003 0.000 0.278 70 L C -1.601 175.329 176.870 0.100 0.000 1.005 70 L CA -0.367 54.483 54.840 0.016 0.000 0.818 70 L CB 1.472 43.597 42.059 0.110 0.000 1.259 70 L HN 0.495 nan 8.230 nan 0.000 0.418 71 F N 6.636 126.575 119.950 -0.018 0.000 2.313 71 F HA 0.400 4.926 4.527 -0.003 0.000 0.369 71 F C -1.868 173.929 175.800 -0.006 0.000 1.109 71 F CA -2.261 55.705 58.000 -0.058 0.000 1.132 71 F CB 1.115 40.097 39.000 -0.029 0.000 1.291 71 F HN 0.352 nan 8.300 nan 0.000 0.496 72 P HA 0.146 nan 4.420 nan 0.000 0.276 72 P C 0.212 177.485 177.300 -0.046 0.000 1.261 72 P CA -0.101 62.787 63.100 -0.354 0.000 0.800 72 P CB 1.052 32.130 31.700 -1.036 0.000 1.066 73 G N -1.073 107.778 108.800 0.086 0.000 2.684 73 G HA2 0.489 4.447 3.960 -0.003 0.000 0.255 73 G HA3 0.489 4.447 3.960 -0.003 0.000 0.255 73 G C 0.123 175.151 174.900 0.213 0.000 1.219 73 G CA 0.182 45.457 45.100 0.292 0.000 0.901 73 G HN 0.833 nan 8.290 nan 0.000 0.548 74 G N -1.794 107.133 108.800 0.212 0.000 2.345 74 G HA2 0.495 4.453 3.960 -0.003 0.000 0.285 74 G HA3 0.495 4.453 3.960 -0.003 0.000 0.285 74 G C -0.280 174.680 174.900 0.099 0.000 1.297 74 G CA 0.518 45.715 45.100 0.162 0.000 0.875 74 G HN 1.704 nan 8.290 nan 0.000 0.506 75 S N -0.672 115.067 115.700 0.064 0.000 2.526 75 S HA 0.594 5.062 4.470 -0.003 0.000 0.220 75 S C -0.220 174.374 174.600 -0.010 0.000 1.159 75 S CA -0.132 58.097 58.200 0.048 0.000 1.196 75 S CB 0.479 63.737 63.200 0.095 0.000 1.225 75 S HN 1.178 nan 8.310 nan 0.000 0.432 76 V N 0.777 120.630 119.914 -0.102 0.000 2.966 76 V HA 0.489 4.607 4.120 -0.003 0.000 0.317 76 V C 0.221 176.250 176.094 -0.108 0.000 1.070 76 V CA -0.960 61.274 62.300 -0.109 0.000 1.008 76 V CB 1.358 33.068 31.823 -0.188 0.000 1.070 76 V HN 0.607 nan 8.190 nan 0.000 0.457 77 D N 1.477 121.834 120.400 -0.071 0.000 2.339 77 D HA 0.166 4.805 4.640 -0.003 0.000 0.256 77 D C 0.734 176.995 176.300 -0.065 0.000 1.214 77 D CA 0.008 53.964 54.000 -0.073 0.000 0.877 77 D CB 1.288 42.057 40.800 -0.052 0.000 1.111 77 D HN 0.488 nan 8.370 nan 0.000 0.478 78 L N 3.680 124.855 121.223 -0.080 0.000 2.610 78 L HA 0.060 4.399 4.340 -0.003 0.000 0.232 78 L C 2.118 178.955 176.870 -0.056 0.000 1.149 78 L CA 0.277 55.084 54.840 -0.055 0.000 0.872 78 L CB -0.012 42.006 42.059 -0.068 0.000 0.992 78 L HN 0.226 nan 8.230 nan 0.000 0.447 79 R N 0.269 120.733 120.500 -0.060 0.000 2.308 79 R HA 0.117 4.456 4.340 -0.003 0.000 0.202 79 R C 1.370 177.647 176.300 -0.039 0.000 0.898 79 R CA 0.249 56.316 56.100 -0.056 0.000 1.046 79 R CB 0.400 30.661 30.300 -0.064 0.000 1.026 79 R HN 0.356 nan 8.270 nan 0.000 0.512 80 R N -1.093 119.391 120.500 -0.027 0.000 2.425 80 R HA 0.113 4.451 4.340 -0.003 0.000 0.299 80 R C -0.177 176.127 176.300 0.007 0.000 0.830 80 R CA -0.061 56.031 56.100 -0.013 0.000 1.052 80 R CB 0.032 30.325 30.300 -0.013 0.000 1.747 80 R HN -0.020 nan 8.270 nan 0.000 0.472 81 S N 0.554 116.264 115.700 0.017 0.000 2.593 81 S HA 0.127 4.596 4.470 -0.003 0.000 0.269 81 S C 0.468 175.109 174.600 0.069 0.000 1.334 81 S CA -0.291 57.940 58.200 0.052 0.000 1.015 81 S CB 1.269 64.504 63.200 0.059 0.000 0.912 81 S HN 0.070 nan 8.310 nan 0.000 0.541 82 D N 0.143 120.604 120.400 0.103 0.000 2.219 82 D HA -0.098 4.540 4.640 -0.003 0.000 0.205 82 D C 1.403 177.737 176.300 0.057 0.000 0.970 82 D CA 1.193 55.244 54.000 0.086 0.000 0.851 82 D CB -0.300 40.585 40.800 0.142 0.000 0.943 82 D HN 0.794 nan 8.370 nan 0.000 0.488 83 Y N 1.945 122.219 120.300 -0.044 0.000 2.097 83 Y HA -0.279 4.269 4.550 -0.003 0.000 0.282 83 Y C 2.372 178.151 175.900 -0.203 0.000 1.152 83 Y CA 2.213 60.241 58.100 -0.120 0.000 1.136 83 Y CB -0.192 38.211 38.460 -0.096 0.000 0.975 83 Y HN -0.049 nan 8.280 nan 0.000 0.498 84 A N 0.443 123.332 122.820 0.115 0.000 1.902 84 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 84 A C 2.160 179.654 177.584 -0.150 0.000 1.181 84 A CA 1.949 53.965 52.037 -0.036 0.000 0.623 84 A CB -0.570 18.434 19.000 0.007 0.000 0.818 84 A HN 0.571 nan 8.150 nan 0.000 0.443 85 K N -0.465 119.872 120.400 -0.106 0.000 2.057 85 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 85 K C 1.812 178.294 176.600 -0.197 0.000 1.049 85 K CA 1.527 57.744 56.287 -0.117 0.000 0.931 85 K CB -0.361 32.100 32.500 -0.064 0.000 0.714 85 K HN 0.319 nan 8.250 nan 0.000 0.440 86 V N 1.217 120.971 119.914 -0.267 0.000 2.548 86 V HA -0.161 3.958 4.120 -0.003 0.000 0.249 86 V C 2.312 178.232 176.094 -0.290 0.000 1.055 86 V CA 1.750 63.821 62.300 -0.381 0.000 1.065 86 V CB -0.515 31.048 31.823 -0.433 0.000 0.681 86 V HN 0.326 nan 8.190 nan 0.000 0.462 87 A N 0.191 122.703 122.820 -0.514 0.000 1.902 87 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 87 A C 2.327 179.781 177.584 -0.216 0.000 1.181 87 A CA 2.246 53.814 52.037 -0.781 0.000 0.623 87 A CB -0.458 17.740 19.000 -1.337 0.000 0.818 87 A HN 0.526 nan 8.150 nan 0.000 0.443 88 K N -0.275 120.018 120.400 -0.178 0.000 2.057 88 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 88 K C 1.801 178.397 176.600 -0.007 0.000 1.049 88 K CA 1.485 57.748 56.287 -0.040 0.000 0.931 88 K CB -0.320 32.130 32.500 -0.083 0.000 0.714 88 K HN 0.502 nan 8.250 nan 0.000 0.440 89 I N 0.230 120.731 120.570 -0.115 0.000 2.163 89 I HA -0.283 3.886 4.170 -0.003 0.000 0.243 89 I C 1.929 177.895 176.117 -0.252 0.000 1.085 89 I CA 1.418 62.584 61.300 -0.225 0.000 1.347 89 I CB -0.272 37.501 38.000 -0.378 0.000 1.044 89 I HN 0.122 nan 8.210 nan 0.000 0.408 90 F N -0.387 119.504 119.950 -0.100 0.000 2.186 90 F HA -0.245 4.280 4.527 -0.002 0.000 0.299 90 F C 2.486 178.340 175.800 0.090 0.000 1.090 90 F CA 1.557 59.573 58.000 0.026 0.000 1.307 90 F CB -0.741 38.421 39.000 0.271 0.000 1.019 90 F HN 0.044 nan 8.300 nan 0.000 0.489 91 Y N 1.362 121.817 120.300 0.259 0.000 2.114 91 Y HA -0.266 4.282 4.550 -0.003 0.000 0.284 91 Y C 2.290 178.176 175.900 -0.023 0.000 1.143 91 Y CA 1.820 60.017 58.100 0.161 0.000 1.135 91 Y CB -0.786 37.751 38.460 0.127 0.000 0.980 91 Y HN -0.071 nan 8.280 nan 0.000 0.499 92 N N 0.536 119.126 118.700 -0.182 0.000 2.166 92 N HA -0.176 4.562 4.740 -0.003 0.000 0.186 92 N C 1.947 177.217 175.510 -0.399 0.000 1.019 92 N CA 1.697 54.551 53.050 -0.327 0.000 0.856 92 N CB -0.544 37.839 38.487 -0.174 0.000 0.993 92 N HN 0.434 nan 8.380 nan 0.000 0.426 93 L N 0.803 121.730 121.223 -0.494 0.000 2.141 93 L HA -0.126 4.213 4.340 -0.003 0.000 0.209 93 L C 2.455 178.942 176.870 -0.638 0.000 1.094 93 L CA 1.126 55.479 54.840 -0.812 0.000 0.763 93 L CB -0.455 40.683 42.059 -1.535 0.000 0.908 93 L HN 0.248 nan 8.230 nan 0.000 0.437 94 S N -0.191 115.325 115.700 -0.306 0.000 2.387 94 S HA -0.110 4.358 4.470 -0.003 0.000 0.226 94 S C 1.958 176.573 174.600 0.025 0.000 1.026 94 S CA 0.535 58.800 58.200 0.108 0.000 0.972 94 S CB -0.288 63.105 63.200 0.321 0.000 0.814 94 S HN 0.199 nan 8.310 nan 0.000 0.477 95 I N 2.446 122.845 120.570 -0.285 0.000 2.202 95 I HA -0.142 4.027 4.170 -0.003 0.000 0.242 95 I C 2.926 179.032 176.117 -0.018 0.000 1.091 95 I CA 1.581 62.684 61.300 -0.329 0.000 1.368 95 I CB -1.649 35.946 38.000 -0.675 0.000 1.058 95 I HN 0.546 nan 8.210 nan 0.000 0.410 96 Q N 1.160 120.898 119.800 -0.104 0.000 2.061 96 Q HA -0.228 4.111 4.340 -0.003 0.000 0.204 96 Q C 2.400 178.440 176.000 0.067 0.000 0.984 96 Q CA 2.991 58.771 55.803 -0.039 0.000 0.846 96 Q CB 0.026 28.679 28.738 -0.140 0.000 0.902 96 Q HN 0.585 nan 8.270 nan 0.000 0.421 97 S N -0.333 115.431 115.700 0.106 0.000 2.368 97 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 97 S C 1.801 176.559 174.600 0.263 0.000 1.030 97 S CA 1.021 59.358 58.200 0.229 0.000 0.999 97 S CB -0.892 62.570 63.200 0.437 0.000 0.844 97 S HN 0.535 nan 8.310 nan 0.000 0.459 98 F N 3.157 123.220 119.950 0.189 0.000 2.095 98 F HA -0.101 4.424 4.527 -0.003 0.000 0.298 98 F C 1.791 177.682 175.800 0.152 0.000 1.104 98 F CA 2.031 60.146 58.000 0.192 0.000 1.232 98 F CB -0.461 38.699 39.000 0.266 0.000 0.987 98 F HN 0.129 nan 8.300 nan 0.000 0.475 99 D N 0.026 120.656 120.400 0.384 0.000 2.263 99 D HA -0.148 4.491 4.640 -0.003 0.000 0.208 99 D C 1.217 177.558 176.300 0.069 0.000 0.971 99 D CA 1.219 55.356 54.000 0.228 0.000 0.867 99 D CB -0.396 40.538 40.800 0.223 0.000 0.929 99 D HN 0.423 nan 8.370 nan 0.000 0.492 100 D N -0.922 119.513 120.400 0.059 0.000 2.342 100 D HA 0.193 4.831 4.640 -0.003 0.000 0.221 100 D C 1.295 177.592 176.300 -0.005 0.000 1.101 100 D CA 0.245 54.262 54.000 0.027 0.000 0.837 100 D CB 0.708 41.537 40.800 0.048 0.000 0.938 100 D HN 0.197 nan 8.370 nan 0.000 0.508 101 G N 2.081 110.834 108.800 -0.078 0.000 2.137 101 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.237 101 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.237 101 G C -0.190 174.695 174.900 -0.025 0.000 1.002 101 G CA -0.026 45.005 45.100 -0.116 0.000 0.702 101 G HN 0.313 nan 8.290 nan 0.000 0.515 102 D N -0.490 119.946 120.400 0.060 0.000 2.461 102 D HA 0.428 5.067 4.640 -0.003 0.000 0.240 102 D C -0.226 176.250 176.300 0.294 0.000 1.094 102 D CA -0.820 53.296 54.000 0.194 0.000 0.868 102 D CB 0.086 41.050 40.800 0.273 0.000 1.062 102 D HN 0.197 nan 8.370 nan 0.000 0.530 103 Y N 4.296 124.672 120.300 0.126 0.000 2.637 103 Y HA 0.239 4.788 4.550 -0.003 0.000 0.350 103 Y C -1.122 174.896 175.900 0.196 0.000 1.069 103 Y CA -0.028 58.204 58.100 0.219 0.000 1.397 103 Y CB 0.023 38.557 38.460 0.123 0.000 1.163 103 Y HN 0.311 nan 8.280 nan 0.000 0.527 104 F N 9.873 129.862 119.950 0.064 0.000 2.434 104 F HA 0.497 5.023 4.527 -0.002 0.000 0.355 104 F C -2.469 173.357 175.800 0.043 0.000 1.115 104 F CA -2.883 55.118 58.000 0.001 0.000 1.010 104 F CB 1.123 40.164 39.000 0.068 0.000 1.234 104 F HN 0.315 nan 8.300 nan 0.000 0.439 105 P HA 0.225 nan 4.420 nan 0.000 0.279 105 P C -1.283 176.149 177.300 0.220 0.000 1.239 105 P CA -0.135 63.034 63.100 0.116 0.000 0.789 105 P CB 2.254 34.103 31.700 0.248 0.000 0.933 106 V N 4.136 124.235 119.914 0.309 0.000 2.540 106 V HA 0.380 4.499 4.120 -0.003 0.000 0.302 106 V C -0.570 175.546 176.094 0.036 0.000 1.035 106 V CA -0.456 61.908 62.300 0.107 0.000 0.873 106 V CB 2.354 34.188 31.823 0.020 0.000 0.992 106 V HN 0.683 nan 8.190 nan 0.000 0.428 107 W N 4.015 125.049 121.300 -0.443 0.000 2.600 107 W HA 0.757 5.416 4.660 -0.001 0.000 0.325 107 W C -0.241 176.032 176.519 -0.410 0.000 1.034 107 W CA -0.744 56.282 57.345 -0.532 0.000 1.226 107 W CB 2.171 30.887 29.460 -1.240 0.000 1.379 107 W HN 0.730 nan 8.180 nan 0.000 0.466 108 G N 2.635 111.137 108.800 -0.498 0.000 2.470 108 G HA2 0.531 4.489 3.960 -0.003 0.000 0.320 108 G HA3 0.531 4.489 3.960 -0.003 0.000 0.320 108 G C -1.384 173.428 174.900 -0.147 0.000 1.245 108 G CA -0.279 44.741 45.100 -0.133 0.000 0.935 108 G HN 0.209 nan 8.290 nan 0.000 0.476 109 T N 1.675 116.279 114.554 0.084 0.000 2.792 109 T HA 0.383 4.731 4.350 -0.003 0.000 0.280 109 T C 0.713 175.390 174.700 -0.039 0.000 0.990 109 T CA 0.374 62.484 62.100 0.017 0.000 0.960 109 T CB 1.162 70.129 68.868 0.166 0.000 0.939 109 T HN 1.135 nan 8.240 nan 0.000 0.439 110 C N 3.554 122.751 119.300 -0.172 0.000 5.885 110 C HA -0.289 4.170 4.460 -0.003 0.000 0.328 110 C C 2.224 177.255 174.990 0.069 0.000 2.433 110 C CA 1.727 60.671 59.018 -0.123 0.000 2.197 110 C CB -1.642 26.018 27.740 -0.134 0.000 3.236 110 C HN 0.959 nan 8.230 nan 0.000 0.260 111 L N 2.194 123.476 121.223 0.099 0.000 2.081 111 L HA 0.126 4.464 4.340 -0.003 0.000 0.212 111 L C 2.356 179.308 176.870 0.138 0.000 1.080 111 L CA 3.438 58.321 54.840 0.072 0.000 0.754 111 L CB -1.191 40.838 42.059 -0.051 0.000 0.893 111 L HN 0.797 nan 8.230 nan 0.000 0.433 112 G N -1.455 107.470 108.800 0.209 0.000 2.422 112 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.218 112 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.218 112 G C 1.547 176.562 174.900 0.192 0.000 1.140 112 G CA 0.768 46.053 45.100 0.308 0.000 0.775 112 G HN 0.518 nan 8.290 nan 0.000 0.545 113 F N 1.475 121.393 119.950 -0.053 0.000 2.113 113 F HA 0.019 4.545 4.527 -0.003 0.000 0.297 113 F C 2.653 178.390 175.800 -0.105 0.000 1.103 113 F CA 1.880 59.791 58.000 -0.149 0.000 1.248 113 F CB 0.020 38.896 39.000 -0.207 0.000 0.999 113 F HN 0.239 nan 8.300 nan 0.000 0.475 114 E N -0.196 120.131 120.200 0.211 0.000 2.106 114 E HA -0.258 4.090 4.350 -0.003 0.000 0.192 114 E C 1.956 178.533 176.600 -0.039 0.000 0.984 114 E CA 1.246 57.703 56.400 0.094 0.000 0.806 114 E CB -0.247 29.530 29.700 0.130 0.000 0.750 114 E HN 0.409 nan 8.360 nan 0.000 0.458 115 E N 1.363 121.565 120.200 0.003 0.000 2.110 115 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 115 E C 1.900 178.429 176.600 -0.119 0.000 0.988 115 E CA 0.962 57.346 56.400 -0.027 0.000 0.804 115 E CB -0.203 29.534 29.700 0.062 0.000 0.745 115 E HN 0.221 nan 8.360 nan 0.000 0.458 116 L N 0.570 121.713 121.223 -0.133 0.000 2.093 116 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 116 L C 2.641 179.333 176.870 -0.296 0.000 1.085 116 L CA 1.369 56.070 54.840 -0.232 0.000 0.755 116 L CB -0.713 41.220 42.059 -0.210 0.000 0.904 116 L HN 0.251 nan 8.230 nan 0.000 0.435 117 S N 0.326 115.818 115.700 -0.345 0.000 2.382 117 S HA -0.219 4.250 4.470 -0.003 0.000 0.228 117 S C 1.946 176.436 174.600 -0.183 0.000 1.027 117 S CA 1.246 59.286 58.200 -0.266 0.000 0.991 117 S CB -0.604 62.445 63.200 -0.251 0.000 0.823 117 S HN 0.319 nan 8.310 nan 0.000 0.469 118 L N 1.183 122.298 121.223 -0.180 0.000 2.072 118 L HA 0.249 4.588 4.340 -0.003 0.000 0.205 118 L C 2.277 179.019 176.870 -0.214 0.000 1.079 118 L CA 1.423 56.166 54.840 -0.161 0.000 0.752 118 L CB -0.701 41.278 42.059 -0.134 0.000 0.906 118 L HN 0.360 nan 8.230 nan 0.000 0.436 119 L N -1.121 119.915 121.223 -0.310 0.000 2.046 119 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 119 L C 2.395 178.977 176.870 -0.479 0.000 1.077 119 L CA 1.065 55.630 54.840 -0.459 0.000 0.747 119 L CB -0.390 41.188 42.059 -0.801 0.000 0.896 119 L HN 0.267 nan 8.230 nan 0.000 0.432 120 I N -0.677 119.601 120.570 -0.486 0.000 2.277 120 I HA -0.206 3.963 4.170 -0.003 0.000 0.243 120 I C 2.735 178.700 176.117 -0.255 0.000 1.094 120 I CA 1.547 62.564 61.300 -0.472 0.000 1.393 120 I CB -0.397 37.224 38.000 -0.632 0.000 1.078 120 I HN 0.230 nan 8.210 nan 0.000 0.417 121 S N -0.142 115.449 115.700 -0.181 0.000 2.446 121 S HA 0.147 4.615 4.470 -0.003 0.000 0.225 121 S C 1.936 176.472 174.600 -0.106 0.000 1.016 121 S CA 0.601 58.729 58.200 -0.120 0.000 0.943 121 S CB -0.296 62.848 63.200 -0.092 0.000 0.786 121 S HN 0.580 nan 8.310 nan 0.000 0.508 122 G N 0.556 109.282 108.800 -0.123 0.000 2.179 122 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.260 122 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.260 122 G C -0.171 174.679 174.900 -0.083 0.000 0.977 122 G CA 0.422 45.462 45.100 -0.101 0.000 0.641 122 G HN 0.642 nan 8.290 nan 0.000 0.533 123 E N -1.316 118.836 120.200 -0.081 0.000 2.359 123 E HA 0.583 4.931 4.350 -0.003 0.000 0.266 123 E C -0.726 175.834 176.600 -0.067 0.000 0.920 123 E CA -0.843 55.517 56.400 -0.065 0.000 0.788 123 E CB 1.850 31.521 29.700 -0.049 0.000 1.279 123 E HN 0.116 nan 8.360 nan 0.000 0.438 124 C N 1.944 121.207 119.300 -0.062 0.000 2.246 124 C HA 0.374 4.833 4.460 -0.003 0.000 0.329 124 C C -0.080 174.887 174.990 -0.038 0.000 1.221 124 C CA -0.299 58.678 59.018 -0.068 0.000 1.697 124 C CB -1.281 26.403 27.740 -0.094 0.000 2.312 124 C HN 0.435 nan 8.230 nan 0.000 0.509 125 L N 5.921 127.138 121.223 -0.010 0.000 2.594 125 L HA 0.420 4.759 4.340 -0.003 0.000 0.245 125 L C -0.518 176.401 176.870 0.081 0.000 1.460 125 L CA 0.174 55.034 54.840 0.034 0.000 0.865 125 L CB -0.185 41.898 42.059 0.041 0.000 1.131 125 L HN 0.506 nan 8.230 nan 0.000 0.506 126 L N 0.355 121.628 121.223 0.083 0.000 2.325 126 L HA 0.678 5.016 4.340 -0.003 0.000 0.278 126 L C -0.017 177.047 176.870 0.325 0.000 1.023 126 L CA -0.374 54.580 54.840 0.191 0.000 0.811 126 L CB 2.207 44.336 42.059 0.118 0.000 1.249 126 L HN 0.191 nan 8.230 nan 0.000 0.431 127 T N 1.372 116.136 114.554 0.351 0.000 2.829 127 T HA 0.536 4.884 4.350 -0.003 0.000 0.280 127 T C -0.026 174.758 174.700 0.140 0.000 0.999 127 T CA -0.518 61.739 62.100 0.263 0.000 0.983 127 T CB 1.802 70.754 68.868 0.140 0.000 0.968 127 T HN 0.662 nan 8.240 nan 0.000 0.446 128 A N 3.236 125.978 122.820 -0.131 0.000 2.454 128 A HA 0.572 4.890 4.320 -0.003 0.000 0.260 128 A C 0.741 178.087 177.584 -0.397 0.000 1.106 128 A CA -0.309 51.317 52.037 -0.685 0.000 0.780 128 A CB -0.318 18.213 19.000 -0.782 0.000 1.044 128 A HN 0.878 nan 8.150 nan 0.000 0.498 129 T N -0.642 113.636 114.554 -0.459 0.000 2.906 129 T HA 0.477 4.826 4.350 -0.003 0.000 0.295 129 T C -0.713 173.754 174.700 -0.388 0.000 1.061 129 T CA -0.636 61.248 62.100 -0.360 0.000 1.000 129 T CB 1.666 70.283 68.868 -0.417 0.000 1.103 129 T HN 0.395 nan 8.240 nan 0.000 0.486 130 D N 2.032 122.264 120.400 -0.281 0.000 2.713 130 D HA 0.231 4.869 4.640 -0.003 0.000 0.229 130 D C 0.788 176.920 176.300 -0.281 0.000 1.136 130 D CA -0.285 53.565 54.000 -0.249 0.000 1.010 130 D CB -0.386 40.315 40.800 -0.164 0.000 1.084 130 D HN 0.716 nan 8.370 nan 0.000 0.495 131 T N -1.244 113.052 114.554 -0.429 0.000 3.380 131 T HA 0.279 4.627 4.350 -0.003 0.000 0.289 131 T C 0.085 174.474 174.700 -0.517 0.000 1.012 131 T CA -0.523 61.266 62.100 -0.519 0.000 0.944 131 T CB -0.122 68.201 68.868 -0.908 0.000 1.172 131 T HN -0.078 nan 8.240 nan 0.000 0.502 132 V N 2.315 122.007 119.914 -0.370 0.000 2.370 132 V HA 0.467 4.586 4.120 -0.003 0.000 0.279 132 V C 0.323 176.193 176.094 -0.373 0.000 1.029 132 V CA -0.241 61.879 62.300 -0.300 0.000 0.870 132 V CB 0.726 32.453 31.823 -0.159 0.000 0.984 132 V HN 0.765 nan 8.190 nan 0.000 0.451 133 D N 3.324 123.267 120.400 -0.762 0.000 2.778 133 D HA -0.171 4.468 4.640 -0.003 0.000 0.246 133 D C -0.882 175.113 176.300 -0.509 0.000 1.107 133 D CA 1.173 54.682 54.000 -0.818 0.000 0.732 133 D CB -0.597 40.082 40.800 -0.202 0.000 1.055 133 D HN 0.493 nan 8.370 nan 0.000 0.429 134 V N 0.048 119.636 119.914 -0.545 0.000 2.733 134 V HA 0.839 4.958 4.120 -0.003 0.000 0.306 134 V C -0.775 175.188 176.094 -0.218 0.000 1.084 134 V CA -0.023 62.107 62.300 -0.283 0.000 0.905 134 V CB 1.879 33.579 31.823 -0.206 0.000 1.010 134 V HN 0.578 nan 8.190 nan 0.000 0.424 135 A N 8.095 130.832 122.820 -0.138 0.000 2.274 135 A HA 0.923 5.241 4.320 -0.003 0.000 0.309 135 A C -0.406 177.118 177.584 -0.100 0.000 1.226 135 A CA -0.473 51.507 52.037 -0.095 0.000 0.853 135 A CB 0.604 19.561 19.000 -0.072 0.000 1.146 135 A HN 0.929 nan 8.150 nan 0.000 0.518 136 M N 3.927 123.455 119.600 -0.120 0.000 2.619 136 M HA 0.489 4.968 4.480 -0.003 0.000 0.297 136 M C -2.528 173.643 176.300 -0.216 0.000 1.229 136 M CA -1.957 53.255 55.300 -0.148 0.000 0.860 136 M CB 2.755 35.275 32.600 -0.133 0.000 1.741 136 M HN 0.448 nan 8.290 nan 0.000 0.462 137 P HA 0.444 nan 4.420 nan 0.000 0.293 137 P C -1.383 175.706 177.300 -0.352 0.000 1.304 137 P CA -0.439 62.523 63.100 -0.230 0.000 0.767 137 P CB 0.914 32.520 31.700 -0.157 0.000 1.247 138 L N 0.985 121.960 121.223 -0.413 0.000 2.341 138 L HA 0.396 4.734 4.340 -0.003 0.000 0.278 138 L C 0.169 176.684 176.870 -0.591 0.000 1.005 138 L CA -0.712 53.752 54.840 -0.627 0.000 0.818 138 L CB 1.308 42.812 42.059 -0.925 0.000 1.259 138 L HN 0.200 nan 8.230 nan 0.000 0.418 139 N N 3.467 121.861 118.700 -0.511 0.000 2.500 139 N HA 0.301 5.039 4.740 -0.003 0.000 0.236 139 N C -0.652 174.632 175.510 -0.376 0.000 1.022 139 N CA -0.172 52.676 53.050 -0.337 0.000 0.935 139 N CB 0.568 38.902 38.487 -0.255 0.000 1.147 139 N HN 0.273 nan 8.380 nan 0.000 0.512 140 F N 0.408 120.231 119.950 -0.212 0.000 2.518 140 F HA 0.026 4.551 4.527 -0.003 0.000 0.359 140 F C 2.294 178.006 175.800 -0.147 0.000 1.118 140 F CA -0.086 57.786 58.000 -0.213 0.000 1.287 140 F CB 0.641 39.487 39.000 -0.257 0.000 1.132 140 F HN 0.378 nan 8.300 nan 0.000 0.587 141 T N -1.474 113.106 114.554 0.042 0.000 3.057 141 T HA 0.324 4.672 4.350 -0.003 0.000 0.254 141 T C 1.562 176.294 174.700 0.054 0.000 1.094 141 T CA 0.450 62.561 62.100 0.019 0.000 1.088 141 T CB 0.092 68.956 68.868 -0.006 0.000 0.934 141 T HN 1.071 nan 8.240 nan 0.000 0.497 142 G N 0.307 109.148 108.800 0.068 0.000 2.232 142 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.226 142 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.226 142 G C 1.177 176.111 174.900 0.057 0.000 0.996 142 G CA -0.051 45.086 45.100 0.061 0.000 0.626 142 G HN 0.882 nan 8.290 nan 0.000 0.509 143 G N 0.834 109.647 108.800 0.022 0.000 2.509 143 G HA2 0.060 4.018 3.960 -0.003 0.000 0.218 143 G HA3 0.060 4.018 3.960 -0.003 0.000 0.218 143 G C 1.629 176.389 174.900 -0.234 0.000 1.124 143 G CA 1.779 46.800 45.100 -0.131 0.000 0.776 143 G HN 0.879 nan 8.290 nan 0.000 0.547 144 Q N 0.677 120.451 119.800 -0.045 0.000 2.436 144 Q HA 0.080 4.418 4.340 -0.003 0.000 0.209 144 Q C 2.163 178.139 176.000 -0.039 0.000 0.965 144 Q CA 0.450 56.267 55.803 0.023 0.000 0.910 144 Q CB -0.524 28.216 28.738 0.003 0.000 0.980 144 Q HN 0.489 nan 8.270 nan 0.000 0.491 145 L N 1.390 122.581 121.223 -0.053 0.000 1.994 145 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 145 L C 1.986 178.922 176.870 0.110 0.000 1.071 145 L CA 1.671 56.537 54.840 0.044 0.000 0.745 145 L CB -0.694 41.453 42.059 0.147 0.000 0.892 145 L HN 0.420 nan 8.230 nan 0.000 0.431 146 H N -1.200 117.920 119.070 0.083 0.000 2.503 146 H HA 0.310 4.864 4.556 -0.003 0.000 0.296 146 H C 0.254 175.658 175.328 0.127 0.000 1.097 146 H CA -0.215 55.894 56.048 0.101 0.000 1.055 146 H CB -0.423 29.400 29.762 0.101 0.000 1.580 146 H HN 0.173 nan 8.280 nan 0.000 0.546 147 S N 0.166 115.845 115.700 -0.035 0.000 2.654 147 S HA 0.378 4.846 4.470 -0.003 0.000 0.283 147 S C 1.101 175.745 174.600 0.073 0.000 1.180 147 S CA -0.941 57.262 58.200 0.006 0.000 1.021 147 S CB 2.695 65.902 63.200 0.012 0.000 1.018 147 S HN 0.371 nan 8.310 nan 0.000 0.532 148 R N 0.250 120.810 120.500 0.099 0.000 2.080 148 R HA 0.077 4.416 4.340 -0.003 0.000 0.222 148 R C 2.351 178.498 176.300 -0.255 0.000 1.107 148 R CA 1.046 57.239 56.100 0.155 0.000 0.980 148 R CB -0.455 30.108 30.300 0.438 0.000 0.879 148 R HN 0.749 nan 8.270 nan 0.000 0.439 149 M N 0.335 119.521 119.600 -0.690 0.000 2.082 149 M HA -0.183 4.295 4.480 -0.003 0.000 0.258 149 M C 0.772 176.470 176.300 -1.004 0.000 1.069 149 M CA 1.980 56.355 55.300 -1.542 0.000 1.102 149 M CB 0.047 31.988 32.600 -1.098 0.000 1.336 149 M HN 0.071 nan 8.290 nan 0.000 0.404 150 F N -0.736 119.015 119.950 -0.330 0.000 2.660 150 F HA 0.129 4.654 4.527 -0.003 0.000 0.302 150 F C 2.139 177.942 175.800 0.006 0.000 1.103 150 F CA -0.092 57.728 58.000 -0.299 0.000 1.340 150 F CB -0.339 38.392 39.000 -0.448 0.000 1.048 150 F HN 0.298 nan 8.300 nan 0.000 0.551 151 Q N 0.907 120.801 119.800 0.157 0.000 2.112 151 Q HA -0.213 4.126 4.340 -0.003 0.000 0.206 151 Q C 1.187 177.336 176.000 0.250 0.000 0.987 151 Q CA 1.639 57.556 55.803 0.191 0.000 0.858 151 Q CB 0.005 28.851 28.738 0.179 0.000 0.905 151 Q HN 0.292 nan 8.270 nan 0.000 0.420 152 N N -0.475 118.430 118.700 0.343 0.000 2.268 152 N HA 0.066 4.805 4.740 -0.003 0.000 0.204 152 N C -0.999 174.735 175.510 0.373 0.000 1.124 152 N CA 0.074 53.327 53.050 0.338 0.000 0.838 152 N CB 0.274 38.958 38.487 0.327 0.000 0.994 152 N HN 0.057 nan 8.380 nan 0.000 0.489 153 F N 1.875 121.895 119.950 0.117 0.000 2.429 153 F HA 0.271 4.797 4.527 -0.001 0.000 0.348 153 F C -1.520 174.207 175.800 -0.121 0.000 1.109 153 F CA -2.044 55.908 58.000 -0.079 0.000 1.232 153 F CB 0.284 39.312 39.000 0.048 0.000 1.157 153 F HN -0.109 nan 8.300 nan 0.000 0.564 154 P HA 0.093 nan 4.420 nan 0.000 0.271 154 P C 0.676 177.972 177.300 -0.007 0.000 1.216 154 P CA 0.121 63.183 63.100 -0.063 0.000 0.776 154 P CB 0.627 32.250 31.700 -0.129 0.000 0.881 155 T N 1.120 115.671 114.554 -0.004 0.000 2.665 155 T HA -0.206 4.142 4.350 -0.003 0.000 0.268 155 T C 1.341 176.016 174.700 -0.041 0.000 1.035 155 T CA 1.575 63.658 62.100 -0.029 0.000 1.151 155 T CB -0.470 68.382 68.868 -0.026 0.000 0.862 155 T HN 0.562 nan 8.240 nan 0.000 0.438 156 E N 0.255 120.440 120.200 -0.025 0.000 2.204 156 E HA -0.093 4.255 4.350 -0.003 0.000 0.195 156 E C 2.083 178.678 176.600 -0.009 0.000 0.990 156 E CA 0.595 56.983 56.400 -0.020 0.000 0.821 156 E CB -0.192 29.503 29.700 -0.009 0.000 0.750 156 E HN 0.237 nan 8.360 nan 0.000 0.477 157 L N 0.763 121.986 121.223 0.000 0.000 2.072 157 L HA -0.111 4.227 4.340 -0.003 0.000 0.205 157 L C 1.961 178.884 176.870 0.089 0.000 1.079 157 L CA 1.402 56.273 54.840 0.051 0.000 0.752 157 L CB -0.249 41.824 42.059 0.023 0.000 0.906 157 L HN 0.103 nan 8.230 nan 0.000 0.436 158 L N -1.349 119.886 121.223 0.021 0.000 2.046 158 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 158 L C 2.493 179.259 176.870 -0.173 0.000 1.077 158 L CA 1.179 55.911 54.840 -0.180 0.000 0.747 158 L CB -0.570 41.228 42.059 -0.436 0.000 0.896 158 L HN 0.288 nan 8.230 nan 0.000 0.432 159 L N -1.032 120.120 121.223 -0.118 0.000 2.046 159 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 159 L C 2.705 179.564 176.870 -0.018 0.000 1.077 159 L CA 1.052 55.844 54.840 -0.079 0.000 0.747 159 L CB -0.458 41.563 42.059 -0.062 0.000 0.896 159 L HN 0.195 nan 8.230 nan 0.000 0.432 160 S N 0.016 115.719 115.700 0.004 0.000 2.368 160 S HA -0.110 4.358 4.470 -0.003 0.000 0.224 160 S C 1.970 176.590 174.600 0.033 0.000 1.029 160 S CA 1.042 59.255 58.200 0.020 0.000 0.988 160 S CB -0.259 62.961 63.200 0.033 0.000 0.838 160 S HN 0.282 nan 8.310 nan 0.000 0.462 161 L N 1.040 122.307 121.223 0.074 0.000 2.131 161 L HA -0.130 4.209 4.340 -0.003 0.000 0.210 161 L C 2.580 179.479 176.870 0.048 0.000 1.092 161 L CA 1.074 55.958 54.840 0.074 0.000 0.759 161 L CB -0.496 41.671 42.059 0.180 0.000 0.903 161 L HN 0.336 nan 8.230 nan 0.000 0.435 162 A N -0.704 122.194 122.820 0.130 0.000 2.066 162 A HA -0.051 4.268 4.320 -0.003 0.000 0.218 162 A C 1.916 179.493 177.584 -0.011 0.000 1.157 162 A CA 1.548 53.639 52.037 0.090 0.000 0.670 162 A CB -0.247 18.832 19.000 0.131 0.000 0.804 162 A HN 0.354 nan 8.150 nan 0.000 0.453 163 V N -4.171 115.733 119.914 -0.016 0.000 3.548 163 V HA 0.329 4.448 4.120 -0.003 0.000 0.279 163 V C 0.088 176.159 176.094 -0.038 0.000 1.446 163 V CA -0.207 62.074 62.300 -0.031 0.000 1.023 163 V CB -0.172 31.638 31.823 -0.021 0.000 0.820 163 V HN 0.326 nan 8.190 nan 0.000 0.438 164 E N 3.055 123.233 120.200 -0.037 0.000 2.202 164 E HA 0.424 4.773 4.350 -0.003 0.000 0.272 164 E C -2.685 173.878 176.600 -0.063 0.000 0.951 164 E CA -2.516 53.862 56.400 -0.036 0.000 0.813 164 E CB 1.961 31.652 29.700 -0.014 0.000 1.151 164 E HN 0.183 nan 8.360 nan 0.000 0.398 165 P HA 0.059 nan 4.420 nan 0.000 0.237 165 P C -0.087 177.169 177.300 -0.074 0.000 1.788 165 P CA 0.344 63.397 63.100 -0.079 0.000 1.061 165 P CB -0.049 31.614 31.700 -0.062 0.000 1.967 166 L N 0.837 122.003 121.223 -0.095 0.000 2.590 166 L HA 0.132 4.470 4.340 -0.003 0.000 0.227 166 L C 1.240 178.057 176.870 -0.088 0.000 1.099 166 L CA 0.399 55.199 54.840 -0.068 0.000 0.872 166 L CB -0.119 41.919 42.059 -0.034 0.000 1.088 166 L HN 0.214 nan 8.230 nan 0.000 0.479 167 T N -1.330 113.107 114.554 -0.195 0.000 2.758 167 T HA 0.677 5.026 4.350 -0.003 0.000 0.285 167 T C -0.003 174.718 174.700 0.036 0.000 0.981 167 T CA -0.662 61.322 62.100 -0.194 0.000 0.965 167 T CB 2.021 70.348 68.868 -0.901 0.000 0.927 167 T HN 0.097 nan 8.240 nan 0.000 0.448 168 A N 4.516 127.494 122.820 0.263 0.000 2.438 168 A HA 0.348 4.666 4.320 -0.003 0.000 0.280 168 A C 0.426 178.261 177.584 0.417 0.000 1.160 168 A CA -0.629 51.598 52.037 0.316 0.000 0.821 168 A CB -0.344 18.917 19.000 0.435 0.000 1.101 168 A HN 0.898 nan 8.150 nan 0.000 0.515 169 N N 2.043 120.818 118.700 0.124 0.000 2.424 169 N HA 0.493 5.231 4.740 -0.003 0.000 0.271 169 N C -1.658 173.732 175.510 -0.200 0.000 0.985 169 N CA 0.080 53.242 53.050 0.188 0.000 0.921 169 N CB 1.101 39.666 38.487 0.129 0.000 1.149 169 N HN 0.540 nan 8.380 nan 0.000 0.492 170 F N 1.722 121.886 119.950 0.358 0.000 2.627 170 F HA 0.187 4.712 4.527 -0.003 0.000 0.344 170 F C -0.345 175.609 175.800 0.257 0.000 1.505 170 F CA -0.751 57.358 58.000 0.181 0.000 1.111 170 F CB 0.244 39.285 39.000 0.069 0.000 1.585 170 F HN 0.486 nan 8.300 nan 0.000 0.582 171 H N -2.449 116.676 119.070 0.091 0.000 2.865 171 H HA 0.532 5.086 4.556 -0.003 0.000 0.362 171 H C -0.165 175.120 175.328 -0.071 0.000 1.114 171 H CA -1.097 54.988 56.048 0.062 0.000 1.208 171 H CB 1.625 31.407 29.762 0.034 0.000 1.727 171 H HN 0.055 nan 8.280 nan 0.000 0.534 172 K N 1.622 121.994 120.400 -0.047 0.000 2.379 172 K HA 0.089 4.407 4.320 -0.003 0.000 0.194 172 K C -0.787 175.410 176.600 -0.671 0.000 1.031 172 K CA 0.417 56.483 56.287 -0.369 0.000 1.037 172 K CB 0.395 32.710 32.500 -0.309 0.000 0.824 172 K HN 0.453 nan 8.250 nan 0.000 0.516 173 W N -0.151 121.141 121.300 -0.014 0.000 2.864 173 W HA 0.405 5.063 4.660 -0.003 0.000 0.343 173 W C -0.388 176.166 176.519 0.057 0.000 1.109 173 W CA -0.595 56.750 57.345 0.001 0.000 1.192 173 W CB 1.720 31.193 29.460 0.022 0.000 1.426 173 W HN -0.334 nan 8.180 nan 0.000 0.529 174 S N 1.100 116.925 115.700 0.208 0.000 2.607 174 S HA 0.548 5.016 4.470 -0.003 0.000 0.273 174 S C -1.962 172.756 174.600 0.197 0.000 1.148 174 S CA -0.817 57.429 58.200 0.076 0.000 0.833 174 S CB 1.658 64.670 63.200 -0.312 0.000 1.130 174 S HN 0.376 nan 8.310 nan 0.000 0.470 175 L N 3.397 124.782 121.223 0.271 0.000 2.259 175 L HA 0.530 4.869 4.340 -0.003 0.000 0.288 175 L C 0.327 177.378 176.870 0.303 0.000 1.051 175 L CA -0.134 54.887 54.840 0.301 0.000 0.824 175 L CB 0.302 42.590 42.059 0.382 0.000 1.206 175 L HN 0.761 nan 8.230 nan 0.000 0.429 176 S N 3.373 119.224 115.700 0.252 0.000 2.579 176 S HA 0.154 4.623 4.470 -0.003 0.000 0.275 176 S C 1.305 176.040 174.600 0.225 0.000 1.345 176 S CA -0.366 57.976 58.200 0.237 0.000 1.031 176 S CB 1.215 64.523 63.200 0.180 0.000 0.892 176 S HN 0.477 nan 8.310 nan 0.000 0.529 177 V N 2.742 122.759 119.914 0.171 0.000 2.490 177 V HA -0.141 3.977 4.120 -0.003 0.000 0.250 177 V C 2.693 178.907 176.094 0.200 0.000 1.061 177 V CA 2.201 64.591 62.300 0.150 0.000 1.064 177 V CB -0.970 30.891 31.823 0.062 0.000 0.670 177 V HN 1.031 nan 8.190 nan 0.000 0.461 178 K N 0.224 120.716 120.400 0.154 0.000 2.026 178 K HA -0.209 4.109 4.320 -0.003 0.000 0.208 178 K C 2.033 178.719 176.600 0.144 0.000 1.048 178 K CA 1.808 58.175 56.287 0.132 0.000 0.929 178 K CB -0.157 32.403 32.500 0.099 0.000 0.713 178 K HN 0.409 nan 8.250 nan 0.000 0.439 179 N N 0.221 119.014 118.700 0.155 0.000 2.244 179 N HA -0.152 4.587 4.740 -0.003 0.000 0.183 179 N C 1.567 177.165 175.510 0.147 0.000 1.016 179 N CA 0.924 54.053 53.050 0.132 0.000 0.866 179 N CB -0.311 38.252 38.487 0.127 0.000 0.980 179 N HN 0.196 nan 8.380 nan 0.000 0.430 180 F N 1.944 121.941 119.950 0.078 0.000 2.102 180 F HA -0.149 4.376 4.527 -0.002 0.000 0.298 180 F C 2.163 178.015 175.800 0.086 0.000 1.105 180 F CA 1.314 59.364 58.000 0.083 0.000 1.239 180 F CB -0.560 38.496 39.000 0.092 0.000 0.991 180 F HN -0.066 nan 8.300 nan 0.000 0.474 181 T N 0.846 115.579 114.554 0.297 0.000 2.881 181 T HA -0.153 4.196 4.350 -0.003 0.000 0.270 181 T C 1.710 176.439 174.700 0.048 0.000 1.068 181 T CA 1.544 63.755 62.100 0.185 0.000 1.131 181 T CB -0.256 68.737 68.868 0.209 0.000 0.871 181 T HN 0.291 nan 8.240 nan 0.000 0.479 182 M N 0.915 120.537 119.600 0.036 0.000 2.495 182 M HA 0.161 4.639 4.480 -0.003 0.000 0.237 182 M C 0.606 176.889 176.300 -0.028 0.000 1.131 182 M CA 0.088 55.396 55.300 0.012 0.000 1.032 182 M CB 0.156 32.773 32.600 0.030 0.000 1.513 182 M HN 0.046 nan 8.290 nan 0.000 0.488 183 N N 1.278 119.925 118.700 -0.088 0.000 2.476 183 N HA 0.068 4.806 4.740 -0.003 0.000 0.257 183 N C 0.309 175.730 175.510 -0.147 0.000 0.970 183 N CA 0.058 53.039 53.050 -0.115 0.000 0.938 183 N CB 1.123 39.527 38.487 -0.138 0.000 1.144 183 N HN 0.047 nan 8.380 nan 0.000 0.500 184 E N 3.236 123.386 120.200 -0.082 0.000 2.085 184 E HA -0.188 4.161 4.350 -0.003 0.000 0.194 184 E C 1.088 177.652 176.600 -0.059 0.000 0.994 184 E CA 1.460 57.824 56.400 -0.060 0.000 0.801 184 E CB 0.200 29.882 29.700 -0.030 0.000 0.743 184 E HN 0.642 nan 8.360 nan 0.000 0.453 185 K N 0.350 120.714 120.400 -0.061 0.000 2.026 185 K HA -0.052 4.266 4.320 -0.003 0.000 0.208 185 K C 2.437 179.017 176.600 -0.033 0.000 1.048 185 K CA 0.844 57.109 56.287 -0.036 0.000 0.929 185 K CB -0.191 32.275 32.500 -0.057 0.000 0.713 185 K HN 0.062 nan 8.250 nan 0.000 0.439 186 L N 1.088 122.234 121.223 -0.128 0.000 2.027 186 L HA -0.183 4.155 4.340 -0.003 0.000 0.206 186 L C 2.625 179.351 176.870 -0.240 0.000 1.074 186 L CA 1.287 56.041 54.840 -0.143 0.000 0.745 186 L CB -0.373 41.449 42.059 -0.395 0.000 0.898 186 L HN 0.161 nan 8.230 nan 0.000 0.433 187 K N 0.532 120.640 120.400 -0.487 0.000 2.103 187 K HA -0.214 4.105 4.320 -0.003 0.000 0.207 187 K C 2.086 178.786 176.600 0.168 0.000 1.048 187 K CA 1.515 57.671 56.287 -0.218 0.000 0.930 187 K CB 0.095 32.502 32.500 -0.156 0.000 0.716 187 K HN 0.229 nan 8.250 nan 0.000 0.444 188 K N -0.789 119.680 120.400 0.114 0.000 2.167 188 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 188 K C 1.943 178.700 176.600 0.262 0.000 1.052 188 K CA 1.059 57.432 56.287 0.144 0.000 0.956 188 K CB -0.083 32.461 32.500 0.073 0.000 0.735 188 K HN 0.134 nan 8.250 nan 0.000 0.451 189 F N 0.347 120.347 119.950 0.084 0.000 2.219 189 F HA 0.098 4.624 4.527 -0.003 0.000 0.294 189 F C 0.290 176.023 175.800 -0.111 0.000 1.086 189 F CA 0.621 58.581 58.000 -0.067 0.000 1.330 189 F CB 0.418 39.199 39.000 -0.365 0.000 1.047 189 F HN -0.229 nan 8.300 nan 0.000 0.495 190 F N 0.832 121.073 119.950 0.484 0.000 2.443 190 F HA 0.231 4.756 4.527 -0.003 0.000 0.335 190 F C 0.109 175.849 175.800 -0.101 0.000 1.104 190 F CA -0.851 57.277 58.000 0.214 0.000 1.013 190 F CB 0.834 40.071 39.000 0.395 0.000 1.136 190 F HN -0.224 nan 8.300 nan 0.000 0.470 191 N N 2.712 121.163 118.700 -0.417 0.000 2.462 191 N HA 0.302 5.041 4.740 -0.003 0.000 0.242 191 N C -1.259 174.170 175.510 -0.134 0.000 1.010 191 N CA -0.395 52.320 53.050 -0.559 0.000 0.939 191 N CB 0.850 38.862 38.487 -0.792 0.000 1.127 191 N HN 0.326 nan 8.380 nan 0.000 0.509 192 V N 5.751 125.612 119.914 -0.088 0.000 2.446 192 V HA 0.015 4.134 4.120 -0.003 0.000 0.276 192 V C 1.380 177.425 176.094 -0.082 0.000 1.030 192 V CA 0.102 62.297 62.300 -0.176 0.000 1.033 192 V CB 0.935 32.549 31.823 -0.348 0.000 0.993 192 V HN 0.739 nan 8.190 nan 0.000 0.477 193 L N 3.890 125.092 121.223 -0.036 0.000 2.316 193 L HA 0.202 4.540 4.340 -0.003 0.000 0.207 193 L C 1.035 177.872 176.870 -0.056 0.000 1.070 193 L CA 0.748 55.612 54.840 0.041 0.000 0.820 193 L CB 0.103 42.302 42.059 0.234 0.000 0.992 193 L HN 0.829 nan 8.230 nan 0.000 0.466 194 T N -2.371 112.098 114.554 -0.141 0.000 2.894 194 T HA 0.571 4.919 4.350 -0.003 0.000 0.309 194 T C -0.381 174.149 174.700 -0.283 0.000 1.208 194 T CA -0.477 61.432 62.100 -0.319 0.000 1.016 194 T CB 2.544 71.091 68.868 -0.535 0.000 1.192 194 T HN 0.099 nan 8.240 nan 0.000 0.491 195 T N -0.001 114.345 114.554 -0.346 0.000 2.864 195 T HA 0.809 5.157 4.350 -0.003 0.000 0.289 195 T C -0.999 173.381 174.700 -0.532 0.000 1.082 195 T CA -0.859 61.002 62.100 -0.398 0.000 1.009 195 T CB 1.980 70.665 68.868 -0.305 0.000 1.234 195 T HN 0.757 nan 8.240 nan 0.000 0.526 196 N N -1.049 117.167 118.700 -0.807 0.000 2.934 196 N HA 0.603 5.341 4.740 -0.003 0.000 0.253 196 N C -1.698 173.300 175.510 -0.853 0.000 1.466 196 N CA -0.478 52.078 53.050 -0.823 0.000 0.858 196 N CB 2.376 40.315 38.487 -0.913 0.000 1.459 196 N HN 0.885 nan 8.380 nan 0.000 0.532 197 T N -0.778 113.534 114.554 -0.402 0.000 2.909 197 T HA 0.256 4.605 4.350 -0.003 0.000 0.299 197 T C -0.696 174.068 174.700 0.107 0.000 1.073 197 T CA -0.534 61.509 62.100 -0.096 0.000 0.999 197 T CB 0.905 69.727 68.868 -0.077 0.000 1.098 197 T HN 0.563 nan 8.240 nan 0.000 0.477 198 D N 1.383 121.906 120.400 0.205 0.000 2.340 198 D HA 0.274 4.913 4.640 -0.003 0.000 0.217 198 D C 1.393 177.704 176.300 0.017 0.000 1.081 198 D CA 0.746 54.809 54.000 0.106 0.000 0.842 198 D CB -0.086 40.739 40.800 0.043 0.000 0.934 198 D HN 1.042 nan 8.370 nan 0.000 0.511 199 G N 0.610 109.418 108.800 0.014 0.000 2.278 199 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.210 199 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.210 199 G C 1.153 176.049 174.900 -0.006 0.000 1.000 199 G CA 0.237 45.331 45.100 -0.011 0.000 0.635 199 G HN 0.418 nan 8.290 nan 0.000 0.495 200 K N -0.736 119.668 120.400 0.006 0.000 2.493 200 K HA 0.476 4.794 4.320 -0.003 0.000 0.201 200 K C 0.366 176.982 176.600 0.027 0.000 1.355 200 K CA 0.305 56.596 56.287 0.006 0.000 0.953 200 K CB 1.173 33.669 32.500 -0.007 0.000 1.316 200 K HN 0.351 nan 8.250 nan 0.000 0.522 201 I N 1.798 122.403 120.570 0.058 0.000 2.436 201 I HA 0.184 4.352 4.170 -0.003 0.000 0.289 201 I C -0.635 175.577 176.117 0.158 0.000 1.010 201 I CA -0.756 60.603 61.300 0.098 0.000 1.098 201 I CB 2.156 40.220 38.000 0.106 0.000 1.266 201 I HN 0.030 nan 8.210 nan 0.000 0.434 202 E N 6.794 127.050 120.200 0.094 0.000 2.259 202 E HA 0.430 4.779 4.350 -0.003 0.000 0.281 202 E C -1.462 175.202 176.600 0.106 0.000 1.027 202 E CA -0.439 55.968 56.400 0.012 0.000 0.838 202 E CB 0.918 30.594 29.700 -0.040 0.000 1.066 202 E HN 0.438 nan 8.360 nan 0.000 0.401 203 F N 2.698 122.641 119.950 -0.012 0.000 2.640 203 F HA 0.548 5.073 4.527 -0.003 0.000 0.324 203 F C -0.806 174.968 175.800 -0.043 0.000 1.077 203 F CA -1.480 56.522 58.000 0.004 0.000 0.965 203 F CB 0.581 39.603 39.000 0.036 0.000 1.351 203 F HN 0.104 nan 8.300 nan 0.000 0.487 204 I N 2.313 122.991 120.570 0.180 0.000 2.416 204 I HA 0.159 4.327 4.170 -0.003 0.000 0.288 204 I C 0.833 176.964 176.117 0.023 0.000 1.051 204 I CA 0.012 61.326 61.300 0.023 0.000 1.375 204 I CB 0.842 38.896 38.000 0.091 0.000 1.407 204 I HN 0.947 nan 8.210 nan 0.000 0.516 205 S N 3.004 118.635 115.700 -0.114 0.000 2.514 205 S HA 0.190 4.659 4.470 -0.003 0.000 0.223 205 S C 0.636 175.267 174.600 0.051 0.000 1.046 205 S CA -0.098 58.063 58.200 -0.065 0.000 0.914 205 S CB 0.497 63.640 63.200 -0.094 0.000 0.807 205 S HN 0.650 nan 8.310 nan 0.000 0.497 206 T N 3.093 117.689 114.554 0.071 0.000 3.032 206 T HA 0.676 5.025 4.350 -0.003 0.000 0.312 206 T C -0.806 173.933 174.700 0.064 0.000 1.078 206 T CA -0.690 61.498 62.100 0.147 0.000 1.028 206 T CB 1.789 70.837 68.868 0.300 0.000 1.091 206 T HN 0.517 nan 8.240 nan 0.000 0.457 207 M N 1.361 120.971 119.600 0.017 0.000 2.578 207 M HA 0.806 5.284 4.480 -0.003 0.000 0.276 207 M C -1.896 174.405 176.300 0.000 0.000 1.245 207 M CA -0.937 54.328 55.300 -0.057 0.000 0.871 207 M CB 2.907 35.357 32.600 -0.250 0.000 1.722 207 M HN 0.629 nan 8.290 nan 0.000 0.473 208 E N 0.822 121.088 120.200 0.109 0.000 2.356 208 E HA 0.703 5.051 4.350 -0.003 0.000 0.275 208 E C -0.679 175.978 176.600 0.095 0.000 0.904 208 E CA -1.245 55.227 56.400 0.120 0.000 0.757 208 E CB 2.060 31.877 29.700 0.195 0.000 1.232 208 E HN 0.957 nan 8.360 nan 0.000 0.442 209 G N 1.110 109.854 108.800 -0.092 0.000 2.441 209 G HA2 0.064 4.023 3.960 -0.003 0.000 0.243 209 G HA3 0.064 4.023 3.960 -0.003 0.000 0.243 209 G C -0.303 174.388 174.900 -0.348 0.000 1.281 209 G CA -0.300 44.547 45.100 -0.423 0.000 0.854 209 G HN 0.605 nan 8.290 nan 0.000 0.560 210 Y N 0.921 121.040 120.300 -0.301 0.000 2.200 210 Y HA -0.074 4.474 4.550 -0.003 0.000 0.290 210 Y C 2.728 178.492 175.900 -0.227 0.000 1.137 210 Y CA 1.884 59.890 58.100 -0.157 0.000 1.163 210 Y CB 0.206 38.598 38.460 -0.113 0.000 0.988 210 Y HN 0.590 nan 8.280 nan 0.000 0.518 211 K N -1.158 119.069 120.400 -0.288 0.000 2.225 211 K HA 0.053 4.372 4.320 -0.003 0.000 0.204 211 K C -0.540 175.527 176.600 -0.888 0.000 1.047 211 K CA 0.116 56.098 56.287 -0.507 0.000 0.970 211 K CB -0.074 32.037 32.500 -0.648 0.000 0.939 211 K HN 0.022 nan 8.250 nan 0.000 0.472 212 Y N 2.145 121.928 120.300 -0.862 0.000 2.299 212 Y HA 0.208 4.756 4.550 -0.003 0.000 0.326 212 Y C -2.013 173.525 175.900 -0.603 0.000 1.164 212 Y CA -2.595 54.952 58.100 -0.922 0.000 1.234 212 Y CB 0.779 38.837 38.460 -0.670 0.000 1.219 212 Y HN 0.180 nan 8.280 nan 0.000 0.497 213 P HA 0.046 nan 4.420 nan 0.000 0.230 213 P C -0.890 176.201 177.300 -0.347 0.000 1.791 213 P CA 0.363 63.279 63.100 -0.307 0.000 1.020 213 P CB -0.186 31.294 31.700 -0.366 0.000 1.977 214 V N 3.485 123.079 119.914 -0.533 0.000 2.409 214 V HA 0.360 4.479 4.120 -0.003 0.000 0.291 214 V C -0.453 175.338 176.094 -0.505 0.000 1.020 214 V CA -0.568 61.589 62.300 -0.238 0.000 0.848 214 V CB 0.947 32.899 31.823 0.214 0.000 0.990 214 V HN 0.201 nan 8.190 nan 0.000 0.430 215 Y N 2.128 122.412 120.300 -0.025 0.000 2.485 215 Y HA 0.848 5.396 4.550 -0.002 0.000 0.345 215 Y C 0.594 176.070 175.900 -0.707 0.000 0.998 215 Y CA -0.825 57.083 58.100 -0.320 0.000 1.059 215 Y CB 2.602 40.803 38.460 -0.431 0.000 1.234 215 Y HN 0.704 nan 8.280 nan 0.000 0.461 216 G N 0.698 109.191 108.800 -0.510 0.000 2.719 216 G HA2 0.594 4.552 3.960 -0.003 0.000 0.298 216 G HA3 0.594 4.552 3.960 -0.003 0.000 0.298 216 G C -1.850 172.922 174.900 -0.213 0.000 1.411 216 G CA -0.957 43.881 45.100 -0.437 0.000 0.991 216 G HN 0.747 nan 8.290 nan 0.000 0.509 217 V N 0.335 120.078 119.914 -0.286 0.000 2.638 217 V HA 0.603 4.722 4.120 -0.003 0.000 0.306 217 V C 0.653 176.423 176.094 -0.540 0.000 1.052 217 V CA -0.872 61.165 62.300 -0.437 0.000 0.885 217 V CB 1.778 33.080 31.823 -0.869 0.000 0.999 217 V HN 0.708 nan 8.190 nan 0.000 0.424 218 Q N 3.966 123.337 119.800 -0.716 0.000 2.389 218 Q HA 0.139 4.478 4.340 -0.003 0.000 0.204 218 Q C 0.533 176.293 176.000 -0.400 0.000 0.944 218 Q CA 0.852 56.157 55.803 -0.830 0.000 0.908 218 Q CB 0.235 28.373 28.738 -1.001 0.000 1.002 218 Q HN 0.853 nan 8.270 nan 0.000 0.493 219 W N -0.666 120.465 121.300 -0.281 0.000 2.367 219 W HA 0.444 5.102 4.660 -0.003 0.000 0.369 219 W C -0.530 175.931 176.519 -0.097 0.000 1.276 219 W CA -0.699 56.599 57.345 -0.077 0.000 1.415 219 W CB -0.181 29.293 29.460 0.024 0.000 1.306 219 W HN -0.052 nan 8.180 nan 0.000 0.669 220 H N 2.216 121.477 119.070 0.318 0.000 2.700 220 H HA 0.137 4.691 4.556 -0.003 0.000 0.269 220 H C -1.456 173.945 175.328 0.122 0.000 1.222 220 H CA -1.464 54.658 56.048 0.123 0.000 1.254 220 H CB 1.219 31.075 29.762 0.156 0.000 1.413 220 H HN 0.084 nan 8.280 nan 0.000 0.507 221 P HA -0.183 nan 4.420 nan 0.000 0.218 221 P C 1.391 178.710 177.300 0.031 0.000 1.149 221 P CA 1.038 64.215 63.100 0.129 0.000 0.817 221 P CB 0.451 32.133 31.700 -0.030 0.000 0.785 222 E N 1.550 121.586 120.200 -0.273 0.000 2.409 222 E HA -0.162 4.186 4.350 -0.003 0.000 0.198 222 E C 1.459 178.077 176.600 0.029 0.000 1.024 222 E CA 1.005 57.298 56.400 -0.178 0.000 0.861 222 E CB -0.557 28.826 29.700 -0.529 0.000 0.788 222 E HN 0.278 nan 8.360 nan 0.000 0.521 223 K N 0.478 120.878 120.400 -0.001 0.000 2.228 223 K HA 0.119 4.437 4.320 -0.003 0.000 0.202 223 K C 2.219 178.756 176.600 -0.105 0.000 1.051 223 K CA 0.796 57.056 56.287 -0.044 0.000 0.960 223 K CB -0.048 32.411 32.500 -0.068 0.000 0.743 223 K HN 0.183 nan 8.250 nan 0.000 0.458 224 A N 2.220 125.005 122.820 -0.058 0.000 1.883 224 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 224 A C -0.566 176.956 177.584 -0.103 0.000 1.186 224 A CA 1.401 53.380 52.037 -0.098 0.000 0.624 224 A CB -1.153 17.869 19.000 0.037 0.000 0.822 224 A HN 0.186 nan 8.150 nan 0.000 0.444 225 P HA 0.102 nan 4.420 nan 0.000 0.238 225 P C 0.277 177.232 177.300 -0.576 0.000 1.183 225 P CA 0.761 63.560 63.100 -0.502 0.000 0.813 225 P CB 0.029 31.183 31.700 -0.910 0.000 0.944 226 Y N -1.492 118.806 120.300 -0.004 0.000 2.426 226 Y HA 0.272 4.820 4.550 -0.003 0.000 0.249 226 Y C 0.706 176.531 175.900 -0.124 0.000 1.103 226 Y CA -0.293 57.833 58.100 0.043 0.000 1.256 226 Y CB 0.370 38.899 38.460 0.116 0.000 1.208 226 Y HN -0.240 nan 8.280 nan 0.000 0.519 227 E N 0.211 120.283 120.200 -0.213 0.000 2.092 227 E HA 0.093 4.441 4.350 -0.003 0.000 0.271 227 E C -1.119 175.285 176.600 -0.327 0.000 0.919 227 E CA -0.470 55.841 56.400 -0.148 0.000 0.760 227 E CB 0.568 30.220 29.700 -0.080 0.000 1.106 227 E HN 0.425 nan 8.360 nan 0.000 0.408 228 W N 1.918 123.305 121.300 0.144 0.000 3.223 228 W HA 0.175 4.834 4.660 -0.002 0.000 0.389 228 W C 0.858 177.435 176.519 0.097 0.000 1.118 228 W CA -0.617 56.788 57.345 0.100 0.000 1.902 228 W CB 0.450 29.911 29.460 0.003 0.000 1.094 228 W HN 0.152 nan 8.180 nan 0.000 0.666 229 K N 1.661 122.163 120.400 0.170 0.000 2.414 229 K HA -0.082 4.237 4.320 -0.003 0.000 0.272 229 K C 0.353 177.025 176.600 0.120 0.000 0.993 229 K CA 0.157 56.499 56.287 0.092 0.000 0.964 229 K CB 0.327 32.800 32.500 -0.045 0.000 0.925 229 K HN -0.136 nan 8.250 nan 0.000 0.487 230 N N 4.146 122.909 118.700 0.106 0.000 2.671 230 N HA 0.118 4.856 4.740 -0.003 0.000 0.274 230 N C -1.473 174.090 175.510 0.089 0.000 1.188 230 N CA 0.156 53.273 53.050 0.111 0.000 1.065 230 N CB -0.463 38.078 38.487 0.090 0.000 1.415 230 N HN 0.410 nan 8.380 nan 0.000 0.511 231 L N 1.513 122.800 121.223 0.107 0.000 2.381 231 L HA 0.354 4.693 4.340 -0.003 0.000 0.274 231 L C 0.566 177.512 176.870 0.126 0.000 0.988 231 L CA -0.873 54.046 54.840 0.130 0.000 0.824 231 L CB 1.979 44.154 42.059 0.194 0.000 1.263 231 L HN 0.199 nan 8.230 nan 0.000 0.410 232 D N 2.490 122.937 120.400 0.079 0.000 2.263 232 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 232 D C 1.812 178.115 176.300 0.006 0.000 0.971 232 D CA 1.272 55.292 54.000 0.034 0.000 0.867 232 D CB 0.284 41.086 40.800 0.002 0.000 0.929 232 D HN 0.861 nan 8.370 nan 0.000 0.492 233 G N 0.301 109.110 108.800 0.016 0.000 2.598 233 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.215 233 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.215 233 G C 0.837 175.783 174.900 0.076 0.000 1.131 233 G CA -0.061 44.969 45.100 -0.116 0.000 0.785 233 G HN 0.226 nan 8.290 nan 0.000 0.539 234 I N 1.206 121.852 120.570 0.126 0.000 2.315 234 I HA 0.254 4.423 4.170 -0.003 0.000 0.291 234 I C -0.063 175.892 176.117 -0.269 0.000 1.006 234 I CA -0.384 60.885 61.300 -0.051 0.000 1.265 234 I CB 1.904 39.803 38.000 -0.169 0.000 1.387 234 I HN -0.059 nan 8.210 nan 0.000 0.475 235 S N 5.321 120.861 115.700 -0.268 0.000 2.462 235 S HA 0.348 4.816 4.470 -0.003 0.000 0.294 235 S C 0.308 174.685 174.600 -0.373 0.000 1.144 235 S CA -0.512 57.549 58.200 -0.232 0.000 1.088 235 S CB 0.365 63.515 63.200 -0.083 0.000 1.009 235 S HN 0.557 nan 8.310 nan 0.000 0.484 236 H N 2.668 121.730 119.070 -0.014 0.000 2.528 236 H HA 0.361 4.916 4.556 -0.002 0.000 0.282 236 H C 0.839 176.202 175.328 0.057 0.000 1.097 236 H CA 0.040 56.073 56.048 -0.025 0.000 1.121 236 H CB 0.032 29.789 29.762 -0.007 0.000 1.590 236 H HN 0.686 nan 8.280 nan 0.000 0.553 237 A N 2.035 124.925 122.820 0.116 0.000 2.483 237 A HA 0.142 4.461 4.320 -0.003 0.000 0.238 237 A C -1.063 176.586 177.584 0.108 0.000 1.070 237 A CA -0.849 51.250 52.037 0.104 0.000 0.770 237 A CB 0.446 19.485 19.000 0.065 0.000 1.008 237 A HN 0.034 nan 8.150 nan 0.000 0.497 238 P HA -0.180 nan 4.420 nan 0.000 0.216 238 P C 0.982 178.345 177.300 0.104 0.000 1.157 238 P CA 1.630 64.788 63.100 0.098 0.000 0.880 238 P CB 0.071 31.817 31.700 0.078 0.000 0.791 239 N N -1.078 117.678 118.700 0.094 0.000 2.309 239 N HA -0.079 4.660 4.740 -0.003 0.000 0.182 239 N C 1.606 177.201 175.510 0.142 0.000 1.018 239 N CA 1.307 54.422 53.050 0.108 0.000 0.876 239 N CB -0.664 37.873 38.487 0.084 0.000 0.972 239 N HN 0.098 nan 8.380 nan 0.000 0.434 240 A N 0.461 123.355 122.820 0.122 0.000 1.897 240 A HA -0.017 4.301 4.320 -0.003 0.000 0.215 240 A C 2.444 180.138 177.584 0.184 0.000 1.181 240 A CA 0.910 53.031 52.037 0.140 0.000 0.620 240 A CB -0.536 18.508 19.000 0.074 0.000 0.821 240 A HN 0.083 nan 8.150 nan 0.000 0.443 241 V N 0.257 120.262 119.914 0.151 0.000 2.358 241 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 241 V C 2.509 178.734 176.094 0.218 0.000 1.047 241 V CA 2.306 64.695 62.300 0.148 0.000 1.035 241 V CB -0.605 31.284 31.823 0.110 0.000 0.658 241 V HN 0.664 nan 8.190 nan 0.000 0.452 242 K N -0.229 120.305 120.400 0.224 0.000 2.097 242 K HA -0.164 4.155 4.320 -0.003 0.000 0.205 242 K C 2.193 179.029 176.600 0.394 0.000 1.050 242 K CA 1.769 58.237 56.287 0.301 0.000 0.938 242 K CB -0.231 32.405 32.500 0.228 0.000 0.718 242 K HN 0.466 nan 8.250 nan 0.000 0.442 243 T N 0.787 115.553 114.554 0.353 0.000 2.746 243 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 243 T C 1.800 176.810 174.700 0.518 0.000 1.039 243 T CA 1.326 63.712 62.100 0.478 0.000 1.142 243 T CB -0.287 68.901 68.868 0.534 0.000 0.866 243 T HN 0.415 nan 8.240 nan 0.000 0.444 244 A N 1.190 124.286 122.820 0.459 0.000 1.883 244 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 244 A C 2.020 179.819 177.584 0.359 0.000 1.186 244 A CA 1.636 53.967 52.037 0.490 0.000 0.624 244 A CB -1.062 18.194 19.000 0.427 0.000 0.822 244 A HN 0.497 nan 8.150 nan 0.000 0.444 245 F N -0.712 119.342 119.950 0.174 0.000 2.095 245 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 245 F C 2.105 177.846 175.800 -0.098 0.000 1.104 245 F CA 1.818 59.817 58.000 -0.002 0.000 1.232 245 F CB -0.545 38.428 39.000 -0.045 0.000 0.987 245 F HN 0.303 nan 8.300 nan 0.000 0.475 246 Y N 0.202 120.383 120.300 -0.198 0.000 2.274 246 Y HA -0.184 4.364 4.550 -0.002 0.000 0.290 246 Y C 2.352 178.154 175.900 -0.163 0.000 1.145 246 Y CA 1.592 59.458 58.100 -0.390 0.000 1.203 246 Y CB -0.490 37.458 38.460 -0.854 0.000 0.984 246 Y HN 0.089 nan 8.280 nan 0.000 0.533 247 L N -1.459 119.881 121.223 0.195 0.000 2.109 247 L HA -0.162 4.177 4.340 -0.003 0.000 0.207 247 L C 2.608 179.379 176.870 -0.165 0.000 1.086 247 L CA 0.899 55.861 54.840 0.203 0.000 0.760 247 L CB -0.727 41.523 42.059 0.319 0.000 0.910 247 L HN 0.206 nan 8.230 nan 0.000 0.437 248 A N -0.061 122.485 122.820 -0.456 0.000 1.898 248 A HA -0.251 4.068 4.320 -0.003 0.000 0.216 248 A C 2.248 179.499 177.584 -0.554 0.000 1.181 248 A CA 1.733 53.288 52.037 -0.802 0.000 0.620 248 A CB -0.484 17.840 19.000 -1.126 0.000 0.819 248 A HN 0.457 nan 8.150 nan 0.000 0.442 249 E N -1.141 118.661 120.200 -0.662 0.000 2.085 249 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 249 E C 1.786 178.221 176.600 -0.275 0.000 0.994 249 E CA 1.526 57.579 56.400 -0.578 0.000 0.801 249 E CB -0.300 28.908 29.700 -0.821 0.000 0.743 249 E HN 0.581 nan 8.360 nan 0.000 0.453 250 F N 0.750 120.558 119.950 -0.237 0.000 2.069 250 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 250 F C 1.980 177.726 175.800 -0.089 0.000 1.113 250 F CA 1.692 59.631 58.000 -0.101 0.000 1.214 250 F CB -0.686 38.307 39.000 -0.013 0.000 0.978 250 F HN 0.131 nan 8.300 nan 0.000 0.474 251 F N 0.608 120.248 119.950 -0.518 0.000 2.134 251 F HA -0.128 4.398 4.527 -0.003 0.000 0.299 251 F C 2.154 177.682 175.800 -0.453 0.000 1.097 251 F CA 1.623 59.289 58.000 -0.556 0.000 1.264 251 F CB -1.014 37.707 39.000 -0.465 0.000 1.001 251 F HN -0.125 nan 8.300 nan 0.000 0.479 252 V N 0.558 120.168 119.914 -0.506 0.000 2.407 252 V HA -0.304 3.815 4.120 -0.003 0.000 0.248 252 V C 2.185 178.027 176.094 -0.421 0.000 1.055 252 V CA 2.051 64.042 62.300 -0.515 0.000 1.049 252 V CB -1.023 30.577 31.823 -0.372 0.000 0.662 252 V HN 0.398 nan 8.190 nan 0.000 0.455 253 N N 0.095 118.573 118.700 -0.371 0.000 2.244 253 N HA -0.163 4.576 4.740 -0.003 0.000 0.183 253 N C 1.814 177.140 175.510 -0.307 0.000 1.016 253 N CA 1.051 53.930 53.050 -0.286 0.000 0.866 253 N CB -0.050 38.308 38.487 -0.215 0.000 0.980 253 N HN 0.378 nan 8.380 nan 0.000 0.430 254 E N 0.098 120.047 120.200 -0.418 0.000 2.110 254 E HA -0.081 4.268 4.350 -0.003 0.000 0.193 254 E C 1.733 178.217 176.600 -0.193 0.000 0.988 254 E CA 1.005 57.259 56.400 -0.243 0.000 0.804 254 E CB -0.444 29.120 29.700 -0.225 0.000 0.745 254 E HN 0.502 nan 8.360 nan 0.000 0.458 255 A N 1.122 123.700 122.820 -0.403 0.000 2.121 255 A HA -0.112 4.207 4.320 -0.003 0.000 0.218 255 A C 1.935 179.360 177.584 -0.265 0.000 1.154 255 A CA 0.674 52.462 52.037 -0.415 0.000 0.679 255 A CB -0.304 18.344 19.000 -0.587 0.000 0.795 255 A HN 0.071 nan 8.150 nan 0.000 0.458 256 R N -0.351 120.015 120.500 -0.224 0.000 2.313 256 R HA 0.060 4.399 4.340 -0.003 0.000 0.199 256 R C 0.799 177.019 176.300 -0.133 0.000 0.958 256 R CA 0.475 56.480 56.100 -0.159 0.000 1.047 256 R CB -0.029 30.184 30.300 -0.146 0.000 0.955 256 R HN 0.423 nan 8.270 nan 0.000 0.481 257 K N 1.100 121.415 120.400 -0.141 0.000 2.458 257 K HA -0.003 4.316 4.320 -0.003 0.000 0.194 257 K C -0.150 176.408 176.600 -0.070 0.000 1.024 257 K CA 0.162 56.351 56.287 -0.163 0.000 1.108 257 K CB -0.006 32.266 32.500 -0.380 0.000 0.846 257 K HN 0.261 nan 8.250 nan 0.000 0.518 258 N N -1.564 117.109 118.700 -0.045 0.000 2.571 258 N HA 0.155 4.894 4.740 -0.003 0.000 0.273 258 N C -0.528 175.001 175.510 0.032 0.000 1.340 258 N CA -0.960 52.090 53.050 0.000 0.000 0.789 258 N CB 0.639 39.072 38.487 -0.090 0.000 1.514 258 N HN -0.271 nan 8.380 nan 0.000 0.499 259 N N -0.937 117.848 118.700 0.141 0.000 2.321 259 N HA 0.068 4.806 4.740 -0.003 0.000 0.242 259 N C -0.740 174.970 175.510 0.333 0.000 1.141 259 N CA -0.126 53.023 53.050 0.165 0.000 0.864 259 N CB -0.263 38.293 38.487 0.115 0.000 1.100 259 N HN 0.557 nan 8.380 nan 0.000 0.510 260 H N 1.456 120.594 119.070 0.113 0.000 2.871 260 H HA 0.054 4.609 4.556 -0.003 0.000 0.355 260 H C 0.292 175.740 175.328 0.200 0.000 1.092 260 H CA 0.417 56.526 56.048 0.100 0.000 1.420 260 H CB 0.601 30.356 29.762 -0.011 0.000 1.400 260 H HN 0.344 nan 8.280 nan 0.000 0.604 261 H N 0.553 119.659 119.070 0.059 0.000 3.024 261 H HA 0.128 4.682 4.556 -0.003 0.000 0.324 261 H C -1.511 173.836 175.328 0.032 0.000 1.347 261 H CA -0.893 55.209 56.048 0.091 0.000 1.182 261 H CB 0.043 29.864 29.762 0.098 0.000 1.889 261 H HN 0.309 nan 8.280 nan 0.000 0.528 262 F N 1.988 121.942 119.950 0.007 0.000 2.444 262 F HA 0.118 4.644 4.527 -0.002 0.000 0.331 262 F C 2.303 178.060 175.800 -0.072 0.000 1.167 262 F CA 0.196 58.168 58.000 -0.047 0.000 1.262 262 F CB 1.021 40.033 39.000 0.021 0.000 1.196 262 F HN 0.668 nan 8.300 nan 0.000 0.583 263 K N -0.277 120.173 120.400 0.084 0.000 2.283 263 K HA 0.007 4.325 4.320 -0.003 0.000 0.202 263 K C 0.063 176.736 176.600 0.122 0.000 1.048 263 K CA 1.162 57.478 56.287 0.048 0.000 0.948 263 K CB -0.132 32.378 32.500 0.017 0.000 0.742 263 K HN 0.534 nan 8.250 nan 0.000 0.458 264 S N -0.867 114.930 115.700 0.161 0.000 2.565 264 S HA 0.212 4.680 4.470 -0.003 0.000 0.269 264 S C 0.073 174.733 174.600 0.100 0.000 1.153 264 S CA -1.047 57.224 58.200 0.118 0.000 0.835 264 S CB 1.849 65.096 63.200 0.078 0.000 1.122 264 S HN 0.172 nan 8.310 nan 0.000 0.462 265 E N 0.953 121.191 120.200 0.063 0.000 2.153 265 E HA -0.115 4.234 4.350 -0.003 0.000 0.194 265 E C 1.839 178.433 176.600 -0.011 0.000 0.988 265 E CA 1.263 57.677 56.400 0.024 0.000 0.811 265 E CB -0.147 29.567 29.700 0.023 0.000 0.746 265 E HN 0.598 nan 8.360 nan 0.000 0.466 266 S N 0.566 116.270 115.700 0.007 0.000 2.356 266 S HA -0.184 4.285 4.470 -0.003 0.000 0.223 266 S C 1.889 176.477 174.600 -0.021 0.000 1.032 266 S CA 1.072 59.270 58.200 -0.003 0.000 1.005 266 S CB -0.033 63.175 63.200 0.013 0.000 0.867 266 S HN 0.155 nan 8.310 nan 0.000 0.449 267 E N 0.950 121.154 120.200 0.007 0.000 2.106 267 E HA -0.118 4.231 4.350 -0.003 0.000 0.192 267 E C 2.080 178.553 176.600 -0.211 0.000 0.984 267 E CA 0.886 57.299 56.400 0.022 0.000 0.806 267 E CB -0.449 29.361 29.700 0.184 0.000 0.750 267 E HN 0.747 nan 8.360 nan 0.000 0.458 268 E N 1.015 120.981 120.200 -0.389 0.000 2.031 268 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 268 E C 2.073 178.374 176.600 -0.498 0.000 0.994 268 E CA 1.246 57.094 56.400 -0.919 0.000 0.800 268 E CB -0.018 29.394 29.700 -0.481 0.000 0.752 268 E HN 0.229 nan 8.360 nan 0.000 0.447 269 E N 0.453 120.520 120.200 -0.221 0.000 2.097 269 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 269 E C 2.005 178.559 176.600 -0.076 0.000 1.000 269 E CA 1.528 57.871 56.400 -0.095 0.000 0.804 269 E CB 0.074 29.752 29.700 -0.038 0.000 0.740 269 E HN 0.154 nan 8.360 nan 0.000 0.454 270 K N -0.356 119.994 120.400 -0.083 0.000 2.147 270 K HA -0.100 4.218 4.320 -0.003 0.000 0.205 270 K C 1.971 178.577 176.600 0.010 0.000 1.049 270 K CA 1.019 57.285 56.287 -0.035 0.000 0.936 270 K CB -0.020 32.474 32.500 -0.010 0.000 0.722 270 K HN 0.130 nan 8.250 nan 0.000 0.446 271 A N 1.053 123.841 122.820 -0.055 0.000 2.072 271 A HA 0.083 4.402 4.320 -0.003 0.000 0.216 271 A C 0.936 178.560 177.584 0.066 0.000 1.156 271 A CA 0.140 52.199 52.037 0.037 0.000 0.701 271 A CB -0.189 18.816 19.000 0.008 0.000 0.816 271 A HN 0.082 nan 8.150 nan 0.000 0.458 272 L N -0.522 120.681 121.223 -0.033 0.000 2.467 272 L HA 0.044 4.382 4.340 -0.003 0.000 0.270 272 L C 1.616 178.523 176.870 0.061 0.000 1.205 272 L CA -0.345 54.446 54.840 -0.083 0.000 0.828 272 L CB 0.293 42.234 42.059 -0.198 0.000 1.101 272 L HN 0.295 nan 8.230 nan 0.000 0.479 273 I N 1.152 121.654 120.570 -0.114 0.000 2.700 273 I HA -0.267 3.901 4.170 -0.003 0.000 0.261 273 I C 1.817 178.058 176.117 0.207 0.000 1.219 273 I CA 1.407 62.709 61.300 0.005 0.000 1.463 273 I CB -0.368 37.462 38.000 -0.284 0.000 1.092 273 I HN 0.452 nan 8.210 nan 0.000 0.452 274 Y N -0.528 119.871 120.300 0.166 0.000 2.403 274 Y HA -0.190 4.359 4.550 -0.002 0.000 0.291 274 Y C 1.959 177.922 175.900 0.104 0.000 1.143 274 Y CA 0.086 58.264 58.100 0.129 0.000 1.257 274 Y CB -0.215 38.283 38.460 0.062 0.000 0.984 274 Y HN 0.214 nan 8.280 nan 0.000 0.550 275 Q N -0.231 119.690 119.800 0.202 0.000 2.365 275 Q HA 0.102 4.441 4.340 -0.003 0.000 0.203 275 Q C -0.945 174.791 176.000 -0.440 0.000 0.929 275 Q CA 0.509 56.227 55.803 -0.142 0.000 0.948 275 Q CB -0.121 28.431 28.738 -0.310 0.000 1.043 275 Q HN 0.330 nan 8.270 nan 0.000 0.505 276 F N -0.850 119.231 119.950 0.218 0.000 2.588 276 F HA 0.427 4.952 4.527 -0.003 0.000 0.314 276 F C 0.183 176.176 175.800 0.322 0.000 1.069 276 F CA -0.992 57.162 58.000 0.258 0.000 0.931 276 F CB 1.768 40.966 39.000 0.329 0.000 1.260 276 F HN -0.428 nan 8.300 nan 0.000 0.465 277 S N 2.914 118.827 115.700 0.356 0.000 2.473 277 S HA 0.611 5.080 4.470 -0.003 0.000 0.307 277 S C -2.618 171.926 174.600 -0.093 0.000 1.094 277 S CA -1.155 57.135 58.200 0.150 0.000 1.070 277 S CB 1.878 65.127 63.200 0.082 0.000 1.019 277 S HN 0.339 nan 8.310 nan 0.000 0.480 278 P HA 0.569 nan 4.420 nan 0.000 0.279 278 P C -0.886 176.240 177.300 -0.290 0.000 1.276 278 P CA -0.736 61.977 63.100 -0.646 0.000 0.801 278 P CB 0.636 31.700 31.700 -1.060 0.000 1.127 279 I N -3.127 117.283 120.570 -0.266 0.000 2.740 279 I HA 0.465 4.633 4.170 -0.003 0.000 0.303 279 I C -0.695 175.361 176.117 -0.101 0.000 1.044 279 I CA -1.539 59.648 61.300 -0.188 0.000 1.064 279 I CB 1.852 39.626 38.000 -0.377 0.000 1.249 279 I HN 0.155 nan 8.210 nan 0.000 0.433 280 Y N 3.505 123.724 120.300 -0.135 0.000 2.402 280 Y HA 0.331 4.879 4.550 -0.002 0.000 0.333 280 Y C 0.961 176.813 175.900 -0.080 0.000 1.076 280 Y CA 0.323 58.378 58.100 -0.075 0.000 1.299 280 Y CB 1.022 39.459 38.460 -0.038 0.000 1.197 280 Y HN 0.774 nan 8.280 nan 0.000 0.517 281 T N 0.273 114.466 114.554 -0.600 0.000 3.111 281 T HA 0.195 4.543 4.350 -0.003 0.000 0.284 281 T C 1.598 175.946 174.700 -0.586 0.000 0.983 281 T CA 0.204 62.004 62.100 -0.501 0.000 0.900 281 T CB -0.074 68.667 68.868 -0.213 0.000 1.132 281 T HN 0.706 nan 8.240 nan 0.000 0.531 282 G N 3.160 111.344 108.800 -1.026 0.000 2.479 282 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.220 282 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.220 282 G C 1.463 176.192 174.900 -0.285 0.000 1.115 282 G CA 0.995 45.802 45.100 -0.488 0.000 0.757 282 G HN 0.687 nan 8.290 nan 0.000 0.560 283 N N 0.537 119.016 118.700 -0.370 0.000 2.280 283 N HA 0.104 4.842 4.740 -0.003 0.000 0.192 283 N C 1.260 176.714 175.510 -0.093 0.000 1.109 283 N CA 0.670 53.665 53.050 -0.091 0.000 0.855 283 N CB 0.076 38.596 38.487 0.056 0.000 0.974 283 N HN 0.519 nan 8.380 nan 0.000 0.482 284 I N -3.575 116.905 120.570 -0.150 0.000 4.310 284 I HA 0.451 4.620 4.170 -0.003 0.000 0.328 284 I C -0.012 176.039 176.117 -0.110 0.000 1.406 284 I CA -0.741 60.498 61.300 -0.101 0.000 1.174 284 I CB 0.116 38.068 38.000 -0.081 0.000 1.279 284 I HN 0.152 nan 8.210 nan 0.000 0.471 285 S N -0.225 115.391 115.700 -0.138 0.000 2.727 285 S HA 0.482 4.950 4.470 -0.003 0.000 0.278 285 S C 0.495 174.958 174.600 -0.228 0.000 1.186 285 S CA 0.121 58.228 58.200 -0.154 0.000 0.836 285 S CB 0.660 63.808 63.200 -0.087 0.000 1.186 285 S HN 0.290 nan 8.310 nan 0.000 0.499 286 S N -0.509 114.935 115.700 -0.425 0.000 2.593 286 S HA 0.358 4.826 4.470 -0.003 0.000 0.217 286 S C -0.200 174.036 174.600 -0.606 0.000 0.966 286 S CA -0.394 57.463 58.200 -0.571 0.000 0.914 286 S CB -0.888 61.838 63.200 -0.789 0.000 0.776 286 S HN 0.517 nan 8.310 nan 0.000 0.523 287 F N 1.644 121.531 119.950 -0.105 0.000 2.450 287 F HA 0.527 5.052 4.527 -0.003 0.000 0.332 287 F C 1.489 177.248 175.800 -0.069 0.000 1.093 287 F CA -1.273 56.689 58.000 -0.062 0.000 1.003 287 F CB 1.251 40.244 39.000 -0.012 0.000 1.151 287 F HN -0.187 nan 8.300 nan 0.000 0.474 288 Q N 0.969 120.896 119.800 0.211 0.000 2.083 288 Q HA -0.007 4.331 4.340 -0.003 0.000 0.198 288 Q C -0.186 175.887 176.000 0.122 0.000 0.969 288 Q CA 1.321 57.234 55.803 0.183 0.000 0.838 288 Q CB 0.032 28.963 28.738 0.322 0.000 0.900 288 Q HN 0.714 nan 8.270 nan 0.000 0.436 289 Q N -1.372 118.509 119.800 0.135 0.000 2.379 289 Q HA 0.520 4.859 4.340 -0.003 0.000 0.278 289 Q C -1.443 174.557 176.000 0.000 0.000 1.068 289 Q CA -0.493 55.334 55.803 0.041 0.000 0.816 289 Q CB 2.792 31.550 28.738 0.032 0.000 1.387 289 Q HN 0.049 nan 8.270 nan 0.000 0.413 290 C N 1.225 120.471 119.300 -0.090 0.000 2.698 290 C HA 0.498 4.956 4.460 -0.003 0.000 0.309 290 C C -1.295 173.611 174.990 -0.141 0.000 1.186 290 C CA -0.821 58.178 59.018 -0.032 0.000 1.474 290 C CB 0.869 28.613 27.740 0.006 0.000 2.020 290 C HN 0.764 nan 8.230 nan 0.000 0.474 291 Y N 2.535 122.820 120.300 -0.026 0.000 2.350 291 Y HA 0.595 5.143 4.550 -0.003 0.000 0.340 291 Y C 0.246 175.924 175.900 -0.370 0.000 1.006 291 Y CA -0.267 57.695 58.100 -0.231 0.000 1.166 291 Y CB 0.485 38.818 38.460 -0.211 0.000 1.168 291 Y HN 0.397 nan 8.280 nan 0.000 0.502 292 I N 4.575 124.938 120.570 -0.344 0.000 2.441 292 I HA 0.399 4.568 4.170 -0.003 0.000 0.295 292 I C -0.834 175.057 176.117 -0.377 0.000 0.994 292 I CA -0.823 60.375 61.300 -0.170 0.000 1.144 292 I CB 0.721 38.727 38.000 0.010 0.000 1.314 292 I HN 0.279 nan 8.210 nan 0.000 0.445 293 F N 2.407 122.514 119.950 0.263 0.000 2.561 293 F HA 0.498 5.023 4.527 -0.003 0.000 0.321 293 F C 0.513 176.489 175.800 0.294 0.000 1.065 293 F CA -1.019 57.134 58.000 0.256 0.000 0.934 293 F CB 0.864 39.958 39.000 0.156 0.000 1.215 293 F HN 0.384 nan 8.300 nan 0.000 0.471 294 D N 0.000 120.665 120.400 0.441 0.000 6.856 294 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 294 D CA 0.000 54.202 54.000 0.336 0.000 0.868 294 D CB 0.000 40.954 40.800 0.257 0.000 0.688 294 D HN 0.000 nan 8.370 nan 0.000 0.683