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 3k02_1_A DATA FIRST_RESID 17 DATA SEQUENCE ELSGTVTFWD TSNEAEKATY QALAEGFEKE HPKVDVKYVN VPFGEANAKF DATA SEQUENCE KNAAGGNSGA PDVMRTEVAW VADFASIGYL APLDGTPALD DGSDHLPQAA DATA SEQUENCE ASTRYEGKTY AVPQVIDTLA LFYNKELLTK AGVEVPGSVA ELKTAAAEIT DATA SEQUENCE EKTGATGLYL RGDDPYWFLP YLYGEGGDLV DEKNKTVTVD DEAGVRAYRV DATA SEQUENCE IKDLVDSKAA ITDASDGWNN MQNAFKSGKV AMMVNGPWAI EDVKAGARFK DATA SEQUENCE DAGNLGVAPV PAGSAGQGSP QGGWNLSVYA GSKNLDASYA FVKYMSSAKV DATA SEQUENCE QQQTTEKLSL LPTRTSVYEV PSVADNEMVK FFKPAVDKAV ERPWIAEGNA DATA SEQUENCE LFEPIRLQMA NVLSGETSPD EAAANTGDAY RKLLKDYK 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.631 176.600 0.051 0.000 1.382 17 E CA 0.000 56.432 56.400 0.054 0.000 0.976 17 E CB 0.000 29.722 29.700 0.036 0.000 0.812 18 L N 2.753 124.014 121.223 0.063 0.000 2.341 18 L HA 0.839 5.164 4.340 -0.026 0.000 0.278 18 L C -0.218 176.676 176.870 0.041 0.000 1.005 18 L CA -0.803 54.056 54.840 0.032 0.000 0.818 18 L CB 1.828 43.855 42.059 -0.053 0.000 1.259 18 L HN 0.576 nan 8.230 nan 0.000 0.418 19 S N 1.130 116.849 115.700 0.032 0.000 2.625 19 S HA 0.971 5.425 4.470 -0.026 0.000 0.271 19 S C -0.351 174.264 174.600 0.025 0.000 1.161 19 S CA -0.105 58.114 58.200 0.031 0.000 0.820 19 S CB 2.126 65.339 63.200 0.022 0.000 1.137 19 S HN 1.328 nan 8.310 nan 0.000 0.470 20 G N 0.403 109.217 108.800 0.024 0.000 2.526 20 G HA2 0.125 4.069 3.960 -0.026 0.000 0.250 20 G HA3 0.125 4.069 3.960 -0.026 0.000 0.250 20 G C -0.504 174.404 174.900 0.013 0.000 1.289 20 G CA -0.390 44.717 45.100 0.012 0.000 0.947 20 G HN 1.359 nan 8.290 nan 0.000 0.517 21 T N 0.143 114.694 114.554 -0.005 0.000 2.856 21 T HA 0.536 4.870 4.350 -0.026 0.000 0.292 21 T C 0.125 174.794 174.700 -0.051 0.000 0.980 21 T CA -0.034 62.057 62.100 -0.015 0.000 1.091 21 T CB 1.560 70.419 68.868 -0.015 0.000 0.936 21 T HN 1.139 nan 8.240 nan 0.000 0.503 22 V N 4.088 123.952 119.914 -0.084 0.000 2.380 22 V HA 0.281 4.386 4.120 -0.026 0.000 0.286 22 V C 0.259 176.232 176.094 -0.201 0.000 1.015 22 V CA -0.854 61.328 62.300 -0.197 0.000 0.834 22 V CB 1.500 33.113 31.823 -0.351 0.000 1.009 22 V HN 0.964 nan 8.190 nan 0.000 0.428 23 T N 6.086 120.558 114.554 -0.136 0.000 2.749 23 T HA 0.450 4.785 4.350 -0.026 0.000 0.295 23 T C -0.637 174.037 174.700 -0.044 0.000 0.936 23 T CA 0.108 62.169 62.100 -0.065 0.000 1.060 23 T CB 0.377 69.207 68.868 -0.063 0.000 0.904 23 T HN 0.414 nan 8.240 nan 0.000 0.500 24 F N 4.060 123.927 119.950 -0.139 0.000 2.427 24 F HA 0.550 5.054 4.527 -0.038 0.000 0.348 24 F C -1.791 174.063 175.800 0.090 0.000 1.125 24 F CA -2.262 55.689 58.000 -0.081 0.000 0.989 24 F CB 0.760 39.713 39.000 -0.077 0.000 1.165 24 F HN 0.489 nan 8.300 nan 0.000 0.442 25 W N 5.902 126.933 121.300 -0.448 0.000 2.332 25 W HA 0.286 4.929 4.660 -0.029 0.000 0.306 25 W C -0.385 175.563 176.519 -0.952 0.000 1.149 25 W CA -0.998 55.980 57.345 -0.611 0.000 1.271 25 W CB 0.839 30.138 29.460 -0.268 0.000 1.243 25 W HN 0.442 nan 8.180 nan 0.000 0.459 26 D N 1.293 121.129 120.400 -0.939 0.000 2.217 26 D HA 0.252 4.877 4.640 -0.026 0.000 0.243 26 D C 1.006 177.032 176.300 -0.457 0.000 1.054 26 D CA -0.263 53.249 54.000 -0.814 0.000 0.838 26 D CB 1.446 41.798 40.800 -0.747 0.000 1.162 26 D HN 0.280 nan 8.370 nan 0.000 0.472 27 T N -0.338 113.956 114.554 -0.434 0.000 3.086 27 T HA 0.131 4.465 4.350 -0.026 0.000 0.250 27 T C 0.897 175.342 174.700 -0.424 0.000 1.074 27 T CA -0.096 61.786 62.100 -0.364 0.000 0.988 27 T CB -0.419 68.221 68.868 -0.380 0.000 0.988 27 T HN 0.328 nan 8.240 nan 0.000 0.530 28 S N 2.931 118.379 115.700 -0.421 0.000 2.569 28 S HA 0.185 4.639 4.470 -0.026 0.000 0.274 28 S C 0.433 174.943 174.600 -0.150 0.000 1.353 28 S CA -0.658 57.369 58.200 -0.288 0.000 1.023 28 S CB 0.115 63.298 63.200 -0.029 0.000 0.876 28 S HN 0.697 nan 8.310 nan 0.000 0.540 29 N N 0.643 119.267 118.700 -0.128 0.000 2.366 29 N HA 0.134 4.859 4.740 -0.026 0.000 0.277 29 N C 0.872 176.386 175.510 0.007 0.000 1.275 29 N CA -0.475 52.515 53.050 -0.101 0.000 0.964 29 N CB -0.087 38.292 38.487 -0.181 0.000 1.167 29 N HN 0.750 nan 8.380 nan 0.000 0.568 30 E N -0.808 119.414 120.200 0.038 0.000 2.160 30 E HA -0.164 4.171 4.350 -0.026 0.000 0.195 30 E C 1.395 178.041 176.600 0.077 0.000 0.991 30 E CA 1.353 57.794 56.400 0.068 0.000 0.810 30 E CB -0.388 29.368 29.700 0.093 0.000 0.742 30 E HN 0.694 nan 8.360 nan 0.000 0.466 31 A N 0.400 123.278 122.820 0.097 0.000 2.072 31 A HA -0.053 4.251 4.320 -0.026 0.000 0.216 31 A C 1.807 179.426 177.584 0.058 0.000 1.156 31 A CA 0.815 52.901 52.037 0.083 0.000 0.701 31 A CB -0.060 19.005 19.000 0.108 0.000 0.816 31 A HN 0.213 nan 8.150 nan 0.000 0.458 32 E N -0.036 120.207 120.200 0.071 0.000 2.307 32 E HA -0.075 4.259 4.350 -0.026 0.000 0.195 32 E C 1.836 178.499 176.600 0.105 0.000 0.975 32 E CA 0.772 57.217 56.400 0.075 0.000 0.878 32 E CB 0.009 29.794 29.700 0.142 0.000 0.845 32 E HN 0.791 nan 8.360 nan 0.000 0.488 33 K N 0.979 121.446 120.400 0.112 0.000 2.211 33 K HA 0.057 4.361 4.320 -0.026 0.000 0.203 33 K C 2.095 178.717 176.600 0.037 0.000 1.050 33 K CA 1.140 57.516 56.287 0.147 0.000 0.945 33 K CB -0.053 32.535 32.500 0.146 0.000 0.732 33 K HN -0.003 nan 8.250 nan 0.000 0.451 34 A N 1.700 124.520 122.820 0.000 0.000 1.898 34 A HA -0.099 4.206 4.320 -0.026 0.000 0.216 34 A C 2.237 179.785 177.584 -0.061 0.000 1.181 34 A CA 1.939 53.947 52.037 -0.047 0.000 0.620 34 A CB -1.105 17.881 19.000 -0.023 0.000 0.819 34 A HN 0.408 nan 8.150 nan 0.000 0.442 35 T N -1.165 113.353 114.554 -0.061 0.000 2.652 35 T HA -0.168 4.167 4.350 -0.026 0.000 0.267 35 T C 1.776 176.422 174.700 -0.091 0.000 1.039 35 T CA 1.894 63.925 62.100 -0.115 0.000 1.153 35 T CB -0.450 68.290 68.868 -0.212 0.000 0.863 35 T HN 0.502 nan 8.240 nan 0.000 0.428 36 Y N 1.366 121.673 120.300 0.011 0.000 2.242 36 Y HA -0.086 4.437 4.550 -0.045 0.000 0.291 36 Y C 2.752 178.678 175.900 0.043 0.000 1.137 36 Y CA 0.831 58.991 58.100 0.099 0.000 1.181 36 Y CB -0.604 37.977 38.460 0.202 0.000 0.989 36 Y HN 0.277 nan 8.280 nan 0.000 0.527 37 Q N -0.144 119.557 119.800 -0.166 0.000 2.084 37 Q HA -0.191 4.134 4.340 -0.026 0.000 0.202 37 Q C 2.369 178.319 176.000 -0.083 0.000 0.978 37 Q CA 1.685 57.153 55.803 -0.558 0.000 0.844 37 Q CB -0.261 27.933 28.738 -0.906 0.000 0.898 37 Q HN 0.425 nan 8.270 nan 0.000 0.426 38 A N 0.693 123.496 122.820 -0.029 0.000 1.902 38 A HA -0.161 4.144 4.320 -0.026 0.000 0.217 38 A C 2.058 179.721 177.584 0.131 0.000 1.181 38 A CA 1.334 53.396 52.037 0.042 0.000 0.623 38 A CB -0.759 18.249 19.000 0.012 0.000 0.818 38 A HN 0.465 nan 8.150 nan 0.000 0.443 39 L N -0.790 120.522 121.223 0.149 0.000 2.017 39 L HA -0.215 4.109 4.340 -0.026 0.000 0.208 39 L C 3.134 180.235 176.870 0.385 0.000 1.073 39 L CA 1.148 56.118 54.840 0.216 0.000 0.745 39 L CB -0.631 41.505 42.059 0.129 0.000 0.894 39 L HN 0.444 nan 8.230 nan 0.000 0.432 40 A N 0.051 123.123 122.820 0.420 0.000 1.883 40 A HA -0.233 4.072 4.320 -0.026 0.000 0.217 40 A C 2.137 180.058 177.584 0.562 0.000 1.186 40 A CA 1.837 54.234 52.037 0.600 0.000 0.624 40 A CB -0.486 18.993 19.000 0.799 0.000 0.822 40 A HN 0.487 nan 8.150 nan 0.000 0.444 41 E N -0.723 119.699 120.200 0.371 0.000 2.274 41 E HA -0.034 4.300 4.350 -0.026 0.000 0.194 41 E C 1.945 178.683 176.600 0.230 0.000 0.996 41 E CA 0.393 56.961 56.400 0.280 0.000 0.840 41 E CB -0.295 29.514 29.700 0.182 0.000 0.772 41 E HN 0.628 nan 8.360 nan 0.000 0.491 42 G N 0.966 109.915 108.800 0.249 0.000 2.470 42 G HA2 -0.273 3.672 3.960 -0.026 0.000 0.220 42 G HA3 -0.273 3.672 3.960 -0.026 0.000 0.220 42 G C 1.238 176.144 174.900 0.009 0.000 1.121 42 G CA 0.096 45.304 45.100 0.180 0.000 0.766 42 G HN 0.239 nan 8.290 nan 0.000 0.553 43 F N 1.687 121.486 119.950 -0.253 0.000 2.250 43 F HA -0.067 4.441 4.527 -0.032 0.000 0.301 43 F C 2.452 178.174 175.800 -0.130 0.000 1.077 43 F CA 1.603 59.289 58.000 -0.522 0.000 1.348 43 F CB 0.034 38.929 39.000 -0.175 0.000 1.040 43 F HN 0.305 nan 8.300 nan 0.000 0.509 44 E N -0.264 119.917 120.200 -0.033 0.000 2.347 44 E HA -0.162 4.173 4.350 -0.026 0.000 0.196 44 E C 2.028 178.545 176.600 -0.137 0.000 1.008 44 E CA 0.499 56.853 56.400 -0.078 0.000 0.852 44 E CB -0.078 29.645 29.700 0.037 0.000 0.783 44 E HN 0.476 nan 8.360 nan 0.000 0.505 45 K N 1.164 121.483 120.400 -0.135 0.000 2.009 45 K HA -0.188 4.117 4.320 -0.026 0.000 0.210 45 K C 2.116 178.585 176.600 -0.218 0.000 1.049 45 K CA 1.670 57.879 56.287 -0.130 0.000 0.929 45 K CB -0.045 32.403 32.500 -0.086 0.000 0.714 45 K HN 0.201 nan 8.250 nan 0.000 0.440 46 E N 0.165 120.151 120.200 -0.357 0.000 2.318 46 E HA -0.089 4.245 4.350 -0.026 0.000 0.193 46 E C -0.017 176.079 176.600 -0.841 0.000 0.998 46 E CA 0.952 57.021 56.400 -0.551 0.000 0.859 46 E CB -0.003 29.334 29.700 -0.606 0.000 0.812 46 E HN 0.478 nan 8.360 nan 0.000 0.492 47 H N 1.420 120.233 119.070 -0.428 0.000 2.348 47 H HA 0.217 4.756 4.556 -0.028 0.000 0.232 47 H C -1.962 173.225 175.328 -0.235 0.000 1.419 47 H CA -1.655 54.166 56.048 -0.378 0.000 1.416 47 H CB 1.293 30.680 29.762 -0.625 0.000 1.510 47 H HN 0.023 nan 8.280 nan 0.000 0.507 48 P HA -0.152 nan 4.420 nan 0.000 0.226 48 P C 0.833 178.127 177.300 -0.010 0.000 1.153 48 P CA 0.826 63.897 63.100 -0.048 0.000 0.777 48 P CB 0.525 32.193 31.700 -0.053 0.000 0.794 49 K N -0.395 120.006 120.400 0.003 0.000 2.426 49 K HA 0.142 4.446 4.320 -0.026 0.000 0.193 49 K C 0.629 177.250 176.600 0.034 0.000 1.028 49 K CA -0.063 56.234 56.287 0.018 0.000 1.047 49 K CB -0.065 32.446 32.500 0.018 0.000 0.821 49 K HN 0.130 nan 8.250 nan 0.000 0.513 50 V N 2.540 122.484 119.914 0.050 0.000 2.465 50 V HA 0.073 4.177 4.120 -0.026 0.000 0.279 50 V C -0.275 175.875 176.094 0.092 0.000 1.045 50 V CA -0.943 61.411 62.300 0.089 0.000 0.938 50 V CB 1.513 33.444 31.823 0.181 0.000 0.986 50 V HN 0.057 nan 8.190 nan 0.000 0.467 51 D N 4.243 124.688 120.400 0.075 0.000 2.412 51 D HA 0.288 4.912 4.640 -0.026 0.000 0.224 51 D C -0.460 175.883 176.300 0.072 0.000 1.093 51 D CA -0.187 53.856 54.000 0.071 0.000 0.850 51 D CB 1.521 42.349 40.800 0.047 0.000 1.046 51 D HN 0.237 nan 8.370 nan 0.000 0.507 52 V N 5.485 125.465 119.914 0.110 0.000 2.427 52 V HA 0.173 4.277 4.120 -0.026 0.000 0.268 52 V C 0.547 176.711 176.094 0.116 0.000 1.046 52 V CA -0.231 62.122 62.300 0.088 0.000 0.970 52 V CB 0.711 32.650 31.823 0.192 0.000 1.001 52 V HN 0.384 nan 8.190 nan 0.000 0.476 53 K N 5.497 125.947 120.400 0.083 0.000 2.347 53 K HA 0.319 4.624 4.320 -0.026 0.000 0.262 53 K C -0.830 175.880 176.600 0.183 0.000 1.052 53 K CA -0.556 55.805 56.287 0.124 0.000 0.946 53 K CB 1.168 33.714 32.500 0.077 0.000 1.220 53 K HN 0.678 nan 8.250 nan 0.000 0.450 54 Y N 2.757 123.140 120.300 0.138 0.000 2.335 54 Y HA 0.249 4.832 4.550 0.055 0.000 0.331 54 Y C -0.632 175.316 175.900 0.079 0.000 1.094 54 Y CA -0.347 57.853 58.100 0.167 0.000 1.253 54 Y CB 0.779 39.361 38.460 0.203 0.000 1.203 54 Y HN 0.179 nan 8.280 nan 0.000 0.508 55 V N 7.058 126.563 119.914 -0.681 0.000 2.577 55 V HA 0.214 4.318 4.120 -0.026 0.000 0.303 55 V C -0.627 174.929 176.094 -0.898 0.000 1.042 55 V CA -1.335 60.631 62.300 -0.557 0.000 0.872 55 V CB 1.715 33.344 31.823 -0.324 0.000 0.998 55 V HN 0.853 nan 8.190 nan 0.000 0.423 56 N N 3.129 121.492 118.700 -0.560 0.000 2.434 56 N HA 0.463 5.188 4.740 -0.026 0.000 0.272 56 N C -1.286 173.998 175.510 -0.377 0.000 1.040 56 N CA -0.091 52.726 53.050 -0.387 0.000 0.956 56 N CB 1.819 40.270 38.487 -0.059 0.000 1.108 56 N HN 0.451 nan 8.380 nan 0.000 0.481 57 V N 5.457 125.141 119.914 -0.384 0.000 2.407 57 V HA 0.345 4.450 4.120 -0.026 0.000 0.291 57 V C -2.158 173.819 176.094 -0.194 0.000 1.018 57 V CA -1.810 60.271 62.300 -0.364 0.000 0.842 57 V CB 1.621 33.151 31.823 -0.490 0.000 0.996 57 V HN 0.647 nan 8.190 nan 0.000 0.426 58 P HA -0.028 nan 4.420 nan 0.000 0.263 58 P C 0.685 177.996 177.300 0.018 0.000 1.175 58 P CA 0.167 63.231 63.100 -0.060 0.000 0.761 58 P CB 0.337 32.001 31.700 -0.060 0.000 0.794 59 F N 4.360 124.263 119.950 -0.078 0.000 2.085 59 F HA -0.241 4.268 4.527 -0.031 0.000 0.299 59 F C 2.080 177.963 175.800 0.139 0.000 1.096 59 F CA 2.642 60.668 58.000 0.043 0.000 1.227 59 F CB -1.079 37.888 39.000 -0.056 0.000 0.983 59 F HN 0.380 nan 8.300 nan 0.000 0.482 60 G N -0.949 107.750 108.800 -0.167 0.000 2.471 60 G HA2 -0.179 3.766 3.960 -0.026 0.000 0.219 60 G HA3 -0.179 3.766 3.960 -0.026 0.000 0.219 60 G C 1.399 176.180 174.900 -0.200 0.000 1.125 60 G CA 0.821 45.763 45.100 -0.264 0.000 0.775 60 G HN 0.530 nan 8.290 nan 0.000 0.548 61 E N -0.114 120.002 120.200 -0.140 0.000 2.415 61 E HA 0.311 4.645 4.350 -0.026 0.000 0.197 61 E C 2.639 179.163 176.600 -0.128 0.000 1.007 61 E CA 0.305 56.629 56.400 -0.127 0.000 0.890 61 E CB 0.260 29.888 29.700 -0.121 0.000 0.891 61 E HN 0.338 nan 8.360 nan 0.000 0.496 62 A N 1.932 124.698 122.820 -0.089 0.000 1.898 62 A HA -0.201 4.103 4.320 -0.026 0.000 0.216 62 A C 2.065 179.599 177.584 -0.084 0.000 1.181 62 A CA 1.310 53.348 52.037 0.002 0.000 0.620 62 A CB -0.490 18.659 19.000 0.248 0.000 0.819 62 A HN 0.167 nan 8.150 nan 0.000 0.442 63 N N 0.740 119.163 118.700 -0.462 0.000 2.043 63 N HA -0.175 4.549 4.740 -0.026 0.000 0.193 63 N C 1.929 177.363 175.510 -0.127 0.000 1.037 63 N CA 1.944 54.640 53.050 -0.591 0.000 0.851 63 N CB -0.343 37.492 38.487 -1.087 0.000 1.027 63 N HN 0.348 nan 8.380 nan 0.000 0.422 64 A N 1.181 123.917 122.820 -0.140 0.000 1.933 64 A HA -0.143 4.161 4.320 -0.026 0.000 0.218 64 A C 2.252 179.814 177.584 -0.037 0.000 1.175 64 A CA 1.501 53.498 52.037 -0.068 0.000 0.628 64 A CB -0.574 18.377 19.000 -0.081 0.000 0.814 64 A HN 0.444 nan 8.150 nan 0.000 0.444 65 K N -1.594 118.793 120.400 -0.023 0.000 2.057 65 K HA -0.165 4.140 4.320 -0.026 0.000 0.207 65 K C 1.799 178.496 176.600 0.161 0.000 1.049 65 K CA 1.677 57.978 56.287 0.024 0.000 0.931 65 K CB -0.309 32.143 32.500 -0.080 0.000 0.714 65 K HN 0.425 nan 8.250 nan 0.000 0.440 66 F N 1.897 121.871 119.950 0.040 0.000 2.113 66 F HA -0.116 4.395 4.527 -0.028 0.000 0.297 66 F C 1.840 177.403 175.800 -0.395 0.000 1.103 66 F CA 1.535 59.434 58.000 -0.168 0.000 1.248 66 F CB 0.022 38.806 39.000 -0.359 0.000 0.999 66 F HN -0.088 nan 8.300 nan 0.000 0.475 67 K N 0.157 120.405 120.400 -0.253 0.000 2.057 67 K HA -0.240 4.065 4.320 -0.026 0.000 0.207 67 K C 2.126 178.529 176.600 -0.328 0.000 1.049 67 K CA 1.450 57.590 56.287 -0.245 0.000 0.931 67 K CB -0.642 31.925 32.500 0.111 0.000 0.714 67 K HN 0.415 nan 8.250 nan 0.000 0.440 68 N N 1.032 119.603 118.700 -0.215 0.000 2.043 68 N HA -0.190 4.535 4.740 -0.026 0.000 0.193 68 N C 1.814 177.152 175.510 -0.285 0.000 1.037 68 N CA 1.549 54.489 53.050 -0.184 0.000 0.851 68 N CB -0.005 38.417 38.487 -0.108 0.000 1.027 68 N HN 0.159 nan 8.380 nan 0.000 0.422 69 A N 0.756 123.356 122.820 -0.366 0.000 1.898 69 A HA 0.102 4.407 4.320 -0.026 0.000 0.216 69 A C 2.378 179.548 177.584 -0.691 0.000 1.181 69 A CA 1.685 53.456 52.037 -0.444 0.000 0.620 69 A CB -0.812 17.939 19.000 -0.414 0.000 0.819 69 A HN 0.506 nan 8.150 nan 0.000 0.442 70 A N -0.559 121.600 122.820 -1.101 0.000 1.929 70 A HA 0.202 4.506 4.320 -0.026 0.000 0.216 70 A C 2.352 179.425 177.584 -0.852 0.000 1.176 70 A CA 1.686 52.940 52.037 -1.305 0.000 0.628 70 A CB -1.228 16.474 19.000 -2.163 0.000 0.816 70 A HN 0.693 nan 8.150 nan 0.000 0.444 71 G N -0.831 107.542 108.800 -0.711 0.000 2.443 71 G HA2 0.127 4.072 3.960 -0.026 0.000 0.219 71 G HA3 0.127 4.072 3.960 -0.026 0.000 0.219 71 G C 1.242 176.068 174.900 -0.124 0.000 1.131 71 G CA 1.127 46.116 45.100 -0.185 0.000 0.775 71 G HN 0.742 nan 8.290 nan 0.000 0.547 72 G N -0.409 108.277 108.800 -0.190 0.000 3.126 72 G HA2 0.142 4.086 3.960 -0.026 0.000 0.224 72 G HA3 0.142 4.086 3.960 -0.026 0.000 0.224 72 G C 0.627 175.453 174.900 -0.122 0.000 1.142 72 G CA 0.380 45.405 45.100 -0.125 0.000 0.759 72 G HN 0.420 nan 8.290 nan 0.000 0.550 73 N N 0.123 118.726 118.700 -0.163 0.000 2.705 73 N HA -0.220 4.504 4.740 -0.026 0.000 0.255 73 N C -0.409 175.029 175.510 -0.120 0.000 1.008 73 N CA 0.986 53.975 53.050 -0.102 0.000 0.742 73 N CB -1.382 37.099 38.487 -0.011 0.000 0.906 73 N HN 0.338 nan 8.380 nan 0.000 0.541 74 S N -0.286 115.298 115.700 -0.193 0.000 2.750 74 S HA 0.565 5.020 4.470 -0.026 0.000 0.276 74 S C 0.675 175.174 174.600 -0.169 0.000 1.165 74 S CA 0.576 58.689 58.200 -0.144 0.000 1.047 74 S CB 0.662 63.802 63.200 -0.099 0.000 1.056 74 S HN 1.413 nan 8.310 nan 0.000 0.481 75 G N 2.791 111.500 108.800 -0.151 0.000 2.221 75 G HA2 -0.045 3.899 3.960 -0.026 0.000 0.265 75 G HA3 -0.045 3.899 3.960 -0.026 0.000 0.265 75 G C 0.404 175.157 174.900 -0.245 0.000 1.041 75 G CA 0.129 45.160 45.100 -0.116 0.000 0.807 75 G HN 1.523 nan 8.290 nan 0.000 0.502 76 A N 0.504 123.022 122.820 -0.504 0.000 2.371 76 A HA 0.765 5.069 4.320 -0.026 0.000 0.257 76 A C -0.877 176.193 177.584 -0.857 0.000 1.089 76 A CA -0.743 50.725 52.037 -0.948 0.000 0.794 76 A CB 0.605 18.666 19.000 -1.564 0.000 1.029 76 A HN 0.319 nan 8.150 nan 0.000 0.488 77 P HA 0.159 nan 4.420 nan 0.000 0.274 77 P C -0.302 176.783 177.300 -0.358 0.000 1.237 77 P CA -0.297 62.276 63.100 -0.879 0.000 0.793 77 P CB 0.820 31.710 31.700 -1.350 0.000 0.977 78 D N -0.159 120.127 120.400 -0.191 0.000 2.123 78 D HA -0.010 4.614 4.640 -0.026 0.000 0.200 78 D C 0.411 176.715 176.300 0.006 0.000 0.976 78 D CA 1.457 55.425 54.000 -0.054 0.000 0.831 78 D CB 0.203 40.940 40.800 -0.105 0.000 0.974 78 D HN 0.115 nan 8.370 nan 0.000 0.469 79 V N 1.292 121.210 119.914 0.008 0.000 2.588 79 V HA 0.335 4.439 4.120 -0.026 0.000 0.304 79 V C -0.538 175.700 176.094 0.240 0.000 1.042 79 V CA -0.773 61.621 62.300 0.157 0.000 0.877 79 V CB 2.162 34.115 31.823 0.217 0.000 0.996 79 V HN -0.034 nan 8.190 nan 0.000 0.425 80 M N 4.783 124.491 119.600 0.179 0.000 2.253 80 M HA 0.510 4.974 4.480 -0.026 0.000 0.314 80 M C -0.448 176.012 176.300 0.268 0.000 1.019 80 M CA -0.373 54.991 55.300 0.108 0.000 0.932 80 M CB 1.518 33.936 32.600 -0.304 0.000 1.606 80 M HN 0.605 nan 8.290 nan 0.000 0.430 81 R N 3.011 123.692 120.500 0.303 0.000 2.351 81 R HA 0.302 4.627 4.340 -0.026 0.000 0.318 81 R C -1.098 175.485 176.300 0.471 0.000 1.055 81 R CA 0.454 56.745 56.100 0.318 0.000 0.968 81 R CB 0.114 30.449 30.300 0.059 0.000 0.974 81 R HN 0.779 nan 8.270 nan 0.000 0.439 82 T N 4.368 119.176 114.554 0.423 0.000 2.791 82 T HA 0.101 4.436 4.350 -0.026 0.000 0.288 82 T C -0.342 174.236 174.700 -0.203 0.000 0.999 82 T CA -0.676 61.609 62.100 0.308 0.000 0.952 82 T CB 1.505 70.526 68.868 0.256 0.000 0.938 82 T HN 0.468 nan 8.240 nan 0.000 0.444 83 E N 2.356 121.878 120.200 -1.130 0.000 2.418 83 E HA 0.009 4.343 4.350 -0.026 0.000 0.261 83 E C 1.668 177.631 176.600 -1.063 0.000 1.070 83 E CA -0.033 55.137 56.400 -2.050 0.000 0.931 83 E CB 1.057 28.953 29.700 -3.006 0.000 0.954 83 E HN 0.484 nan 8.360 nan 0.000 0.439 84 V N 2.060 121.460 119.914 -0.858 0.000 2.380 84 V HA -0.274 3.831 4.120 -0.026 0.000 0.251 84 V C 1.921 177.878 176.094 -0.228 0.000 1.063 84 V CA 2.306 64.309 62.300 -0.495 0.000 1.055 84 V CB -1.166 30.419 31.823 -0.396 0.000 0.657 84 V HN 0.635 nan 8.190 nan 0.000 0.455 85 A N -1.352 121.386 122.820 -0.136 0.000 2.119 85 A HA 0.007 4.312 4.320 -0.026 0.000 0.216 85 A C 1.765 179.402 177.584 0.089 0.000 1.152 85 A CA 1.056 53.167 52.037 0.125 0.000 0.708 85 A CB -0.696 18.397 19.000 0.155 0.000 0.805 85 A HN 0.734 nan 8.150 nan 0.000 0.460 86 W N -0.391 120.701 121.300 -0.348 0.000 2.678 86 W HA 0.086 4.728 4.660 -0.031 0.000 0.256 86 W C 1.887 178.025 176.519 -0.635 0.000 1.280 86 W CA 0.141 57.083 57.345 -0.672 0.000 1.345 86 W CB -1.259 27.644 29.460 -0.928 0.000 1.118 86 W HN 0.140 nan 8.180 nan 0.000 0.629 87 V N 1.207 121.049 119.914 -0.121 0.000 2.261 87 V HA -0.282 3.822 4.120 -0.026 0.000 0.246 87 V C 2.534 178.564 176.094 -0.107 0.000 1.047 87 V CA 2.523 64.792 62.300 -0.053 0.000 1.015 87 V CB -1.547 30.257 31.823 -0.032 0.000 0.642 87 V HN 0.113 nan 8.190 nan 0.000 0.446 88 A N -0.394 122.371 122.820 -0.092 0.000 1.930 88 A HA -0.251 4.054 4.320 -0.026 0.000 0.217 88 A C 2.049 179.425 177.584 -0.348 0.000 1.175 88 A CA 1.831 53.736 52.037 -0.220 0.000 0.627 88 A CB -0.657 18.381 19.000 0.064 0.000 0.815 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 D N -0.387 119.884 120.400 -0.214 0.000 2.156 89 D HA -0.197 4.427 4.640 -0.026 0.000 0.190 89 D C 1.644 177.862 176.300 -0.137 0.000 0.998 89 D CA 1.676 55.551 54.000 -0.209 0.000 0.842 89 D CB -0.391 40.214 40.800 -0.326 0.000 0.974 89 D HN 0.311 nan 8.370 nan 0.000 0.447 90 F N 0.967 120.875 119.950 -0.070 0.000 2.134 90 F HA 0.023 4.534 4.527 -0.028 0.000 0.299 90 F C 2.560 178.237 175.800 -0.205 0.000 1.097 90 F CA 0.814 58.815 58.000 0.002 0.000 1.264 90 F CB -1.414 37.713 39.000 0.212 0.000 1.001 90 F HN 0.022 nan 8.300 nan 0.000 0.479 91 A N 0.151 122.842 122.820 -0.216 0.000 1.902 91 A HA -0.193 4.111 4.320 -0.026 0.000 0.217 91 A C 2.396 179.591 177.584 -0.649 0.000 1.181 91 A CA 2.153 53.814 52.037 -0.627 0.000 0.623 91 A CB -1.224 17.166 19.000 -1.016 0.000 0.818 91 A HN 0.414 nan 8.150 nan 0.000 0.443 92 S N 0.375 115.607 115.700 -0.780 0.000 2.442 92 S HA -0.087 4.368 4.470 -0.026 0.000 0.236 92 S C 1.509 175.960 174.600 -0.247 0.000 1.007 92 S CA 1.207 59.096 58.200 -0.518 0.000 0.965 92 S CB -0.681 62.266 63.200 -0.421 0.000 0.773 92 S HN 0.918 nan 8.310 nan 0.000 0.504 93 I N -3.284 117.091 120.570 -0.325 0.000 3.976 93 I HA 0.573 4.728 4.170 -0.026 0.000 0.337 93 I C 1.212 177.051 176.117 -0.463 0.000 1.359 93 I CA 0.137 61.199 61.300 -0.397 0.000 1.098 93 I CB -0.308 37.373 38.000 -0.533 0.000 1.027 93 I HN 0.367 nan 8.210 nan 0.000 0.394 94 G N 1.426 110.062 108.800 -0.273 0.000 2.132 94 G HA2 -0.300 3.645 3.960 -0.026 0.000 0.234 94 G HA3 -0.300 3.645 3.960 -0.026 0.000 0.234 94 G C 0.167 175.132 174.900 0.108 0.000 0.989 94 G CA 0.273 45.327 45.100 -0.078 0.000 0.676 94 G HN 0.419 nan 8.290 nan 0.000 0.522 95 Y N -0.138 120.199 120.300 0.063 0.000 2.523 95 Y HA 0.449 4.984 4.550 -0.024 0.000 0.279 95 Y C 1.693 177.745 175.900 0.254 0.000 1.139 95 Y CA -0.296 57.895 58.100 0.152 0.000 1.296 95 Y CB 0.215 38.767 38.460 0.152 0.000 1.045 95 Y HN 0.292 nan 8.280 nan 0.000 0.538 96 L N -0.127 121.292 121.223 0.328 0.000 2.329 96 L HA 0.665 4.989 4.340 -0.026 0.000 0.279 96 L C 0.234 177.323 176.870 0.366 0.000 1.014 96 L CA -1.275 53.770 54.840 0.342 0.000 0.814 96 L CB 1.505 43.764 42.059 0.332 0.000 1.257 96 L HN -0.144 nan 8.230 nan 0.000 0.424 97 A N 4.963 127.969 122.820 0.310 0.000 2.450 97 A HA 0.467 4.772 4.320 -0.026 0.000 0.255 97 A C -2.226 175.532 177.584 0.290 0.000 1.096 97 A CA -1.028 51.172 52.037 0.272 0.000 0.778 97 A CB -0.478 18.667 19.000 0.242 0.000 1.031 97 A HN 0.403 nan 8.150 nan 0.000 0.494 98 P HA 0.150 nan 4.420 nan 0.000 0.271 98 P C 0.108 177.319 177.300 -0.147 0.000 1.216 98 P CA 0.056 63.025 63.100 -0.218 0.000 0.776 98 P CB 0.774 32.346 31.700 -0.214 0.000 0.881 99 L N 0.412 121.502 121.223 -0.222 0.000 2.638 99 L HA 0.167 4.492 4.340 -0.026 0.000 0.232 99 L C 0.606 177.344 176.870 -0.221 0.000 1.099 99 L CA -0.029 54.688 54.840 -0.205 0.000 0.883 99 L CB -0.206 41.778 42.059 -0.125 0.000 1.136 99 L HN 0.249 nan 8.230 nan 0.000 0.492 100 D N 1.815 122.097 120.400 -0.197 0.000 2.493 100 D HA 0.103 4.728 4.640 -0.026 0.000 0.240 100 D C 1.209 177.422 176.300 -0.144 0.000 1.142 100 D CA 1.350 55.259 54.000 -0.151 0.000 0.872 100 D CB 1.138 41.858 40.800 -0.132 0.000 1.173 100 D HN 0.322 nan 8.370 nan 0.000 0.467 101 G N 2.236 110.963 108.800 -0.122 0.000 2.162 101 G HA2 -0.271 3.674 3.960 -0.026 0.000 0.260 101 G HA3 -0.271 3.674 3.960 -0.026 0.000 0.260 101 G C 0.562 175.372 174.900 -0.150 0.000 0.976 101 G CA 0.754 45.789 45.100 -0.108 0.000 0.655 101 G HN 0.788 nan 8.290 nan 0.000 0.533 102 T N -2.713 111.697 114.554 -0.241 0.000 2.944 102 T HA 0.693 5.027 4.350 -0.026 0.000 0.284 102 T C -1.138 173.420 174.700 -0.237 0.000 1.010 102 T CA -1.134 60.737 62.100 -0.382 0.000 1.025 102 T CB 2.461 70.769 68.868 -0.933 0.000 1.079 102 T HN -0.114 nan 8.240 nan 0.000 0.516 103 P HA 0.140 nan 4.420 nan 0.000 0.234 103 P C 1.353 178.656 177.300 0.004 0.000 1.167 103 P CA 0.501 63.590 63.100 -0.019 0.000 0.763 103 P CB -0.277 31.471 31.700 0.079 0.000 0.835 104 A N -0.510 122.276 122.820 -0.058 0.000 2.019 104 A HA -0.077 4.228 4.320 -0.026 0.000 0.219 104 A C 1.051 178.635 177.584 0.001 0.000 1.164 104 A CA 0.882 52.928 52.037 0.014 0.000 0.644 104 A CB -0.978 18.032 19.000 0.018 0.000 0.805 104 A HN 0.179 nan 8.150 nan 0.000 0.449 105 L N 0.538 121.741 121.223 -0.034 0.000 2.257 105 L HA 0.480 4.805 4.340 -0.026 0.000 0.290 105 L C -0.908 175.968 176.870 0.010 0.000 1.044 105 L CA -0.460 54.375 54.840 -0.008 0.000 0.810 105 L CB 0.986 43.023 42.059 -0.035 0.000 1.193 105 L HN 0.236 nan 8.230 nan 0.000 0.425 106 D N 2.142 122.564 120.400 0.037 0.000 2.896 106 D HA 0.190 4.815 4.640 -0.026 0.000 0.241 106 D C -0.422 175.893 176.300 0.025 0.000 1.188 106 D CA -0.343 53.675 54.000 0.029 0.000 0.879 106 D CB 1.407 42.229 40.800 0.036 0.000 1.553 106 D HN 0.498 nan 8.370 nan 0.000 0.515 107 D N 2.572 122.976 120.400 0.007 0.000 2.802 107 D HA -0.153 4.471 4.640 -0.026 0.000 0.229 107 D C 1.166 177.456 176.300 -0.016 0.000 1.203 107 D CA 1.273 55.264 54.000 -0.016 0.000 0.712 107 D CB -0.687 40.089 40.800 -0.041 0.000 0.973 107 D HN 0.572 nan 8.370 nan 0.000 0.407 108 G N 0.399 109.224 108.800 0.041 0.000 2.408 108 G HA2 -0.227 3.717 3.960 -0.026 0.000 0.217 108 G HA3 -0.227 3.717 3.960 -0.026 0.000 0.217 108 G C 1.633 176.600 174.900 0.113 0.000 1.150 108 G CA 1.097 46.276 45.100 0.131 0.000 0.776 108 G HN 0.684 nan 8.290 nan 0.000 0.542 109 S N 0.580 116.300 115.700 0.034 0.000 2.442 109 S HA -0.143 4.312 4.470 -0.026 0.000 0.236 109 S C 1.810 176.408 174.600 -0.003 0.000 1.007 109 S CA 1.655 59.868 58.200 0.022 0.000 0.965 109 S CB -0.233 62.971 63.200 0.007 0.000 0.773 109 S HN 0.258 nan 8.310 nan 0.000 0.504 110 D N 1.403 121.759 120.400 -0.073 0.000 2.218 110 D HA -0.092 4.532 4.640 -0.026 0.000 0.204 110 D C 0.470 176.694 176.300 -0.127 0.000 0.976 110 D CA 0.732 54.653 54.000 -0.133 0.000 0.853 110 D CB -0.362 40.299 40.800 -0.232 0.000 0.939 110 D HN 0.550 nan 8.370 nan 0.000 0.481 111 H N 0.210 119.292 119.070 0.019 0.000 2.732 111 H HA 0.106 4.646 4.556 -0.027 0.000 0.351 111 H C 0.477 175.819 175.328 0.024 0.000 1.090 111 H CA -0.436 55.627 56.048 0.025 0.000 1.431 111 H CB 0.486 30.251 29.762 0.005 0.000 1.447 111 H HN 0.052 nan 8.280 nan 0.000 0.582 112 L N 5.315 126.636 121.223 0.162 0.000 2.640 112 L HA -0.098 4.227 4.340 -0.026 0.000 0.280 112 L C -0.878 176.035 176.870 0.072 0.000 1.229 112 L CA -1.105 53.790 54.840 0.091 0.000 0.919 112 L CB 0.017 42.125 42.059 0.081 0.000 1.168 112 L HN 0.461 nan 8.230 nan 0.000 0.496 113 P HA -0.254 nan 4.420 nan 0.000 0.216 113 P C 1.218 178.540 177.300 0.036 0.000 1.154 113 P CA 1.339 64.462 63.100 0.039 0.000 0.865 113 P CB -0.038 31.683 31.700 0.034 0.000 0.789 114 Q N -0.145 119.686 119.800 0.052 0.000 2.297 114 Q HA -0.038 4.286 4.340 -0.026 0.000 0.204 114 Q C 1.951 177.961 176.000 0.017 0.000 0.962 114 Q CA 1.777 57.633 55.803 0.088 0.000 0.879 114 Q CB -1.124 27.688 28.738 0.124 0.000 0.947 114 Q HN 0.169 nan 8.270 nan 0.000 0.462 115 A N 1.573 124.384 122.820 -0.015 0.000 1.897 115 A HA 0.189 4.494 4.320 -0.026 0.000 0.215 115 A C 2.432 179.908 177.584 -0.181 0.000 1.181 115 A CA 1.577 53.558 52.037 -0.093 0.000 0.620 115 A CB -0.725 18.263 19.000 -0.020 0.000 0.821 115 A HN 0.509 nan 8.150 nan 0.000 0.443 116 A N -0.018 122.737 122.820 -0.107 0.000 1.930 116 A HA 0.197 4.501 4.320 -0.026 0.000 0.217 116 A C 2.445 179.930 177.584 -0.165 0.000 1.175 116 A CA 1.852 53.816 52.037 -0.122 0.000 0.627 116 A CB -0.910 18.069 19.000 -0.035 0.000 0.815 116 A HN 1.017 nan 8.150 nan 0.000 0.443 117 A N 0.473 123.195 122.820 -0.164 0.000 1.940 117 A HA -0.118 4.186 4.320 -0.026 0.000 0.219 117 A C 2.431 179.693 177.584 -0.536 0.000 1.176 117 A CA 2.249 54.175 52.037 -0.185 0.000 0.631 117 A CB -0.933 18.086 19.000 0.033 0.000 0.814 117 A HN 1.066 nan 8.150 nan 0.000 0.446 118 S N -0.421 114.714 115.700 -0.941 0.000 2.515 118 S HA -0.101 4.354 4.470 -0.026 0.000 0.231 118 S C 1.623 175.911 174.600 -0.520 0.000 0.987 118 S CA 1.597 59.047 58.200 -1.249 0.000 0.936 118 S CB -1.021 61.271 63.200 -1.513 0.000 0.766 118 S HN 0.790 nan 8.310 nan 0.000 0.528 119 T N -1.018 113.349 114.554 -0.312 0.000 3.081 119 T HA 0.280 4.614 4.350 -0.026 0.000 0.250 119 T C 0.728 175.437 174.700 0.015 0.000 1.100 119 T CA -0.425 61.599 62.100 -0.127 0.000 1.038 119 T CB -0.088 68.704 68.868 -0.128 0.000 0.962 119 T HN 0.118 nan 8.240 nan 0.000 0.516 120 R N 0.949 121.459 120.500 0.017 0.000 2.474 120 R HA 0.534 4.859 4.340 -0.026 0.000 0.295 120 R C -1.729 174.742 176.300 0.285 0.000 0.980 120 R CA -0.715 55.461 56.100 0.127 0.000 0.934 120 R CB 1.204 31.539 30.300 0.058 0.000 1.101 120 R HN 0.441 nan 8.270 nan 0.000 0.469 121 Y N 0.665 121.103 120.300 0.230 0.000 2.362 121 Y HA 0.102 4.637 4.550 -0.025 0.000 0.326 121 Y C -0.451 175.585 175.900 0.226 0.000 1.083 121 Y CA -0.576 57.652 58.100 0.214 0.000 1.073 121 Y CB 1.135 39.693 38.460 0.164 0.000 1.211 121 Y HN 0.844 nan 8.280 nan 0.000 0.433 122 E N 4.338 124.279 120.200 -0.433 0.000 2.269 122 E HA -0.260 4.075 4.350 -0.026 0.000 0.223 122 E C 0.982 177.532 176.600 -0.083 0.000 1.244 122 E CA 1.118 57.314 56.400 -0.340 0.000 0.713 122 E CB -1.288 28.084 29.700 -0.547 0.000 1.178 122 E HN 1.324 nan 8.360 nan 0.000 0.370 123 G N 0.020 108.802 108.800 -0.029 0.000 2.148 123 G HA2 -0.352 3.592 3.960 -0.026 0.000 0.254 123 G HA3 -0.352 3.592 3.960 -0.026 0.000 0.254 123 G C 0.063 174.957 174.900 -0.009 0.000 0.981 123 G CA 0.932 46.026 45.100 -0.011 0.000 0.670 123 G HN 0.310 nan 8.290 nan 0.000 0.528 124 K N -0.320 120.089 120.400 0.016 0.000 2.435 124 K HA 0.611 4.916 4.320 -0.026 0.000 0.251 124 K C -0.653 175.850 176.600 -0.162 0.000 0.954 124 K CA -0.710 55.511 56.287 -0.110 0.000 0.820 124 K CB 1.764 34.152 32.500 -0.187 0.000 1.292 124 K HN 0.042 nan 8.250 nan 0.000 0.436 125 T N 1.911 116.291 114.554 -0.291 0.000 2.744 125 T HA 0.245 4.579 4.350 -0.026 0.000 0.291 125 T C -0.292 174.198 174.700 -0.349 0.000 0.957 125 T CA -0.170 61.808 62.100 -0.203 0.000 1.002 125 T CB 0.149 68.934 68.868 -0.138 0.000 0.919 125 T HN 0.452 nan 8.240 nan 0.000 0.468 126 Y N 1.315 121.644 120.300 0.048 0.000 2.557 126 Y HA 0.614 5.148 4.550 -0.027 0.000 0.247 126 Y C 0.894 176.830 175.900 0.060 0.000 1.164 126 Y CA -0.475 57.670 58.100 0.075 0.000 1.218 126 Y CB 0.638 39.165 38.460 0.111 0.000 1.210 126 Y HN 0.823 nan 8.280 nan 0.000 0.529 127 A N -0.620 122.266 122.820 0.110 0.000 2.586 127 A HA 0.771 5.075 4.320 -0.026 0.000 0.290 127 A C -1.896 175.670 177.584 -0.031 0.000 1.086 127 A CA -0.649 51.422 52.037 0.057 0.000 0.665 127 A CB 0.823 19.849 19.000 0.043 0.000 1.279 127 A HN -0.179 nan 8.150 nan 0.000 0.423 128 V N 1.381 121.264 119.914 -0.051 0.000 2.604 128 V HA 0.540 4.644 4.120 -0.026 0.000 0.305 128 V C -2.529 173.447 176.094 -0.197 0.000 1.043 128 V CA -1.853 60.362 62.300 -0.142 0.000 0.888 128 V CB 1.809 33.589 31.823 -0.071 0.000 0.995 128 V HN 0.753 nan 8.190 nan 0.000 0.429 129 P HA 0.191 nan 4.420 nan 0.000 0.271 129 P C -0.092 177.151 177.300 -0.096 0.000 1.218 129 P CA 0.154 63.088 63.100 -0.276 0.000 0.780 129 P CB 1.068 32.528 31.700 -0.400 0.000 0.901 130 Q N 2.357 122.161 119.800 0.006 0.000 2.642 130 Q HA 0.188 4.512 4.340 -0.026 0.000 0.202 130 Q C -0.161 175.911 176.000 0.120 0.000 0.845 130 Q CA 0.395 56.245 55.803 0.077 0.000 0.873 130 Q CB 0.766 29.565 28.738 0.102 0.000 1.190 130 Q HN 0.341 nan 8.270 nan 0.000 0.642 131 V N -0.693 119.311 119.914 0.151 0.000 2.962 131 V HA 0.668 4.773 4.120 -0.026 0.000 0.313 131 V C -0.682 175.499 176.094 0.145 0.000 1.099 131 V CA -1.019 61.381 62.300 0.167 0.000 0.971 131 V CB 2.046 33.999 31.823 0.217 0.000 1.028 131 V HN 0.382 nan 8.190 nan 0.000 0.430 132 I N 2.533 123.192 120.570 0.148 0.000 2.646 132 I HA 0.850 5.004 4.170 -0.026 0.000 0.299 132 I C -1.332 174.882 176.117 0.161 0.000 1.036 132 I CA -0.115 61.265 61.300 0.132 0.000 1.074 132 I CB 2.076 40.151 38.000 0.125 0.000 1.258 132 I HN 1.178 nan 8.210 nan 0.000 0.430 133 D N 3.143 123.651 120.400 0.181 0.000 2.643 133 D HA 0.606 5.231 4.640 -0.026 0.000 0.283 133 D C -0.925 175.534 176.300 0.265 0.000 1.242 133 D CA -0.457 53.675 54.000 0.221 0.000 0.863 133 D CB 1.995 43.012 40.800 0.362 0.000 1.382 133 D HN 0.486 nan 8.370 nan 0.000 0.444 134 T N -1.296 113.435 114.554 0.295 0.000 2.731 134 T HA 0.542 4.876 4.350 -0.026 0.000 0.300 134 T C -1.492 173.388 174.700 0.299 0.000 1.283 134 T CA -0.805 61.471 62.100 0.293 0.000 1.005 134 T CB 0.760 69.751 68.868 0.205 0.000 1.420 134 T HN 0.408 nan 8.240 nan 0.000 0.503 135 L N 1.677 122.993 121.223 0.155 0.000 2.379 135 L HA 0.842 5.167 4.340 -0.026 0.000 0.269 135 L C 0.245 177.157 176.870 0.069 0.000 1.084 135 L CA -0.691 54.178 54.840 0.048 0.000 0.802 135 L CB 1.373 43.300 42.059 -0.220 0.000 1.175 135 L HN 0.846 nan 8.230 nan 0.000 0.448 136 A N 2.024 124.859 122.820 0.026 0.000 2.594 136 A HA 0.660 4.965 4.320 -0.026 0.000 0.291 136 A C -1.600 175.853 177.584 -0.220 0.000 1.105 136 A CA -0.592 51.361 52.037 -0.141 0.000 0.694 136 A CB 1.489 20.265 19.000 -0.374 0.000 1.291 136 A HN 0.498 nan 8.150 nan 0.000 0.410 137 L N 1.385 122.452 121.223 -0.260 0.000 2.295 137 L HA 0.597 4.921 4.340 -0.026 0.000 0.288 137 L C -1.310 175.416 176.870 -0.240 0.000 1.079 137 L CA 0.007 54.763 54.840 -0.140 0.000 0.830 137 L CB -0.802 41.221 42.059 -0.060 0.000 1.200 137 L HN 0.468 nan 8.230 nan 0.000 0.438 138 F N 5.603 125.489 119.950 -0.106 0.000 2.399 138 F HA 0.472 4.985 4.527 -0.024 0.000 0.342 138 F C -0.034 175.826 175.800 0.099 0.000 1.106 138 F CA 0.186 58.077 58.000 -0.182 0.000 1.196 138 F CB 0.753 39.433 39.000 -0.533 0.000 1.163 138 F HN 0.505 nan 8.300 nan 0.000 0.547 139 Y N 0.119 120.599 120.300 0.301 0.000 2.562 139 Y HA 0.451 4.986 4.550 -0.025 0.000 0.345 139 Y C -1.212 174.961 175.900 0.456 0.000 1.045 139 Y CA -1.780 56.556 58.100 0.395 0.000 1.028 139 Y CB 0.969 39.535 38.460 0.178 0.000 1.297 139 Y HN 0.494 nan 8.280 nan 0.000 0.463 140 N N 2.750 121.755 118.700 0.509 0.000 2.437 140 N HA 0.188 4.912 4.740 -0.026 0.000 0.243 140 N C 0.133 175.827 175.510 0.306 0.000 1.041 140 N CA -0.157 53.104 53.050 0.352 0.000 0.940 140 N CB 1.102 39.673 38.487 0.141 0.000 1.133 140 N HN 0.913 nan 8.380 nan 0.000 0.506 141 K N 2.349 122.893 120.400 0.241 0.000 2.032 141 K HA -0.181 4.124 4.320 -0.026 0.000 0.209 141 K C 1.232 177.918 176.600 0.144 0.000 1.048 141 K CA 1.252 57.682 56.287 0.238 0.000 0.927 141 K CB 0.164 32.751 32.500 0.145 0.000 0.712 141 K HN 0.629 nan 8.250 nan 0.000 0.441 142 E N 1.060 121.299 120.200 0.065 0.000 2.110 142 E HA -0.153 4.181 4.350 -0.026 0.000 0.193 142 E C 2.061 178.674 176.600 0.022 0.000 0.988 142 E CA 0.640 57.050 56.400 0.017 0.000 0.804 142 E CB 0.078 29.753 29.700 -0.043 0.000 0.745 142 E HN 0.221 nan 8.360 nan 0.000 0.458 143 L N 0.172 121.414 121.223 0.032 0.000 2.056 143 L HA -0.200 4.124 4.340 -0.026 0.000 0.207 143 L C 2.356 179.260 176.870 0.057 0.000 1.078 143 L CA 0.519 55.380 54.840 0.035 0.000 0.749 143 L CB -0.190 41.891 42.059 0.037 0.000 0.901 143 L HN 0.240 nan 8.230 nan 0.000 0.433 144 L N -0.685 120.596 121.223 0.097 0.000 2.046 144 L HA -0.206 4.118 4.340 -0.026 0.000 0.208 144 L C 2.558 179.455 176.870 0.046 0.000 1.077 144 L CA 1.909 56.793 54.840 0.073 0.000 0.747 144 L CB -1.065 41.046 42.059 0.085 0.000 0.896 144 L HN 0.198 nan 8.230 nan 0.000 0.432 145 T N -1.207 113.380 114.554 0.055 0.000 2.708 145 T HA -0.212 4.122 4.350 -0.026 0.000 0.266 145 T C 1.993 176.705 174.700 0.021 0.000 1.037 145 T CA 1.332 63.453 62.100 0.035 0.000 1.146 145 T CB -0.091 68.800 68.868 0.039 0.000 0.865 145 T HN 0.195 nan 8.240 nan 0.000 0.435 146 K N 0.942 121.354 120.400 0.019 0.000 2.147 146 K HA 0.096 4.401 4.320 -0.026 0.000 0.205 146 K C 2.292 178.898 176.600 0.010 0.000 1.049 146 K CA 0.991 57.284 56.287 0.009 0.000 0.936 146 K CB -0.157 32.344 32.500 0.002 0.000 0.722 146 K HN 0.271 nan 8.250 nan 0.000 0.446 147 A N 0.124 122.954 122.820 0.016 0.000 2.206 147 A HA 0.127 4.431 4.320 -0.026 0.000 0.211 147 A C 1.332 178.922 177.584 0.010 0.000 1.158 147 A CA 0.850 52.895 52.037 0.014 0.000 0.761 147 A CB -0.492 18.520 19.000 0.020 0.000 0.801 147 A HN 0.394 nan 8.150 nan 0.000 0.473 148 G N -0.749 108.056 108.800 0.009 0.000 2.221 148 G HA2 -0.090 3.855 3.960 -0.026 0.000 0.265 148 G HA3 -0.090 3.855 3.960 -0.026 0.000 0.265 148 G C 0.273 175.173 174.900 0.000 0.000 1.041 148 G CA 0.792 45.895 45.100 0.005 0.000 0.807 148 G HN 1.820 nan 8.290 nan 0.000 0.502 149 V N -4.046 115.867 119.914 -0.002 0.000 2.919 149 V HA 0.933 5.037 4.120 -0.026 0.000 0.316 149 V C 0.056 176.129 176.094 -0.034 0.000 1.077 149 V CA -1.569 60.722 62.300 -0.015 0.000 0.977 149 V CB 2.176 33.991 31.823 -0.012 0.000 1.039 149 V HN 0.181 nan 8.190 nan 0.000 0.441 150 E N 1.448 121.617 120.200 -0.052 0.000 2.283 150 E HA 0.422 4.756 4.350 -0.026 0.000 0.271 150 E C -0.436 176.073 176.600 -0.152 0.000 1.031 150 E CA -0.670 55.678 56.400 -0.086 0.000 0.868 150 E CB 1.980 31.640 29.700 -0.067 0.000 1.094 150 E HN 0.648 nan 8.360 nan 0.000 0.401 151 V N 4.308 124.063 119.914 -0.266 0.000 2.557 151 V HA 0.009 4.113 4.120 -0.026 0.000 0.301 151 V C -1.673 174.289 176.094 -0.220 0.000 1.026 151 V CA -0.748 61.309 62.300 -0.405 0.000 1.137 151 V CB -0.454 30.960 31.823 -0.682 0.000 0.917 151 V HN 0.525 nan 8.190 nan 0.000 0.484 152 P HA 0.207 nan 4.420 nan 0.000 0.276 152 P C 0.737 177.990 177.300 -0.078 0.000 1.230 152 P CA -0.113 62.935 63.100 -0.087 0.000 0.776 152 P CB 1.506 33.178 31.700 -0.046 0.000 0.888 153 G N 1.733 110.499 108.800 -0.057 0.000 2.744 153 G HA2 0.069 4.014 3.960 -0.026 0.000 0.211 153 G HA3 0.069 4.014 3.960 -0.026 0.000 0.211 153 G C 0.431 175.313 174.900 -0.030 0.000 1.146 153 G CA 0.219 45.291 45.100 -0.046 0.000 0.787 153 G HN 0.695 nan 8.290 nan 0.000 0.534 154 S N -1.646 114.043 115.700 -0.018 0.000 2.661 154 S HA 0.474 4.929 4.470 -0.026 0.000 0.285 154 S C 0.849 175.460 174.600 0.017 0.000 1.138 154 S CA -0.322 57.877 58.200 -0.002 0.000 0.855 154 S CB 1.833 65.032 63.200 -0.000 0.000 1.136 154 S HN -0.119 nan 8.310 nan 0.000 0.484 155 V N 1.387 121.325 119.914 0.040 0.000 2.332 155 V HA -0.156 3.949 4.120 -0.026 0.000 0.248 155 V C 3.018 179.138 176.094 0.044 0.000 1.055 155 V CA 2.609 64.950 62.300 0.069 0.000 1.038 155 V CB -1.658 30.224 31.823 0.099 0.000 0.651 155 V HN 1.013 nan 8.190 nan 0.000 0.450 156 A N -0.480 122.357 122.820 0.029 0.000 1.883 156 A HA -0.244 4.060 4.320 -0.026 0.000 0.217 156 A C 2.189 179.781 177.584 0.014 0.000 1.186 156 A CA 1.868 53.916 52.037 0.019 0.000 0.624 156 A CB -0.463 18.545 19.000 0.013 0.000 0.822 156 A HN 0.544 nan 8.150 nan 0.000 0.444 157 E N -0.681 119.524 120.200 0.008 0.000 2.268 157 E HA -0.108 4.227 4.350 -0.026 0.000 0.195 157 E C 1.947 178.548 176.600 0.001 0.000 0.995 157 E CA 0.785 57.184 56.400 -0.002 0.000 0.836 157 E CB -0.227 29.465 29.700 -0.014 0.000 0.763 157 E HN 0.677 nan 8.360 nan 0.000 0.491 158 L N 0.946 122.178 121.223 0.015 0.000 2.095 158 L HA -0.128 4.197 4.340 -0.026 0.000 0.204 158 L C 2.173 179.063 176.870 0.033 0.000 1.080 158 L CA 1.270 56.127 54.840 0.029 0.000 0.759 158 L CB 0.023 42.115 42.059 0.055 0.000 0.914 158 L HN -0.068 nan 8.230 nan 0.000 0.439 159 K N -0.842 119.577 120.400 0.032 0.000 2.032 159 K HA -0.156 4.148 4.320 -0.026 0.000 0.209 159 K C 1.896 178.508 176.600 0.020 0.000 1.048 159 K CA 2.113 58.417 56.287 0.027 0.000 0.927 159 K CB -0.464 32.050 32.500 0.023 0.000 0.712 159 K HN 0.332 nan 8.250 nan 0.000 0.441 160 T N 1.027 115.590 114.554 0.014 0.000 2.720 160 T HA -0.174 4.161 4.350 -0.026 0.000 0.268 160 T C 2.011 176.716 174.700 0.010 0.000 1.037 160 T CA 1.454 63.560 62.100 0.010 0.000 1.144 160 T CB -0.320 68.551 68.868 0.004 0.000 0.864 160 T HN 0.352 nan 8.240 nan 0.000 0.444 161 A N 1.422 124.247 122.820 0.009 0.000 1.902 161 A HA 0.192 4.496 4.320 -0.026 0.000 0.217 161 A C 2.657 180.254 177.584 0.021 0.000 1.181 161 A CA 1.758 53.800 52.037 0.008 0.000 0.623 161 A CB -1.087 17.912 19.000 -0.001 0.000 0.818 161 A HN 0.507 nan 8.150 nan 0.000 0.443 162 A N -0.138 122.700 122.820 0.030 0.000 1.933 162 A HA 0.160 4.465 4.320 -0.026 0.000 0.218 162 A C 2.476 180.078 177.584 0.031 0.000 1.175 162 A CA 2.033 54.093 52.037 0.039 0.000 0.628 162 A CB -0.926 18.101 19.000 0.045 0.000 0.814 162 A HN 1.019 nan 8.150 nan 0.000 0.444 163 A N -0.387 122.447 122.820 0.023 0.000 1.902 163 A HA -0.138 4.167 4.320 -0.026 0.000 0.217 163 A C 1.965 179.559 177.584 0.017 0.000 1.181 163 A CA 1.583 53.631 52.037 0.019 0.000 0.623 163 A CB -0.406 18.603 19.000 0.014 0.000 0.818 163 A HN 0.481 nan 8.150 nan 0.000 0.443 164 E N -0.096 120.113 120.200 0.015 0.000 2.106 164 E HA -0.135 4.200 4.350 -0.026 0.000 0.192 164 E C 1.998 178.608 176.600 0.017 0.000 0.984 164 E CA 1.034 57.442 56.400 0.013 0.000 0.806 164 E CB -0.359 29.347 29.700 0.010 0.000 0.750 164 E HN 0.730 nan 8.360 nan 0.000 0.458 165 I N 1.026 121.609 120.570 0.023 0.000 2.179 165 I HA -0.254 3.900 4.170 -0.026 0.000 0.242 165 I C 2.391 178.524 176.117 0.026 0.000 1.088 165 I CA 1.312 62.629 61.300 0.029 0.000 1.357 165 I CB -0.401 37.625 38.000 0.042 0.000 1.051 165 I HN 0.055 nan 8.210 nan 0.000 0.409 166 T N -0.281 114.289 114.554 0.027 0.000 2.737 166 T HA -0.230 4.105 4.350 -0.026 0.000 0.265 166 T C 1.820 176.530 174.700 0.017 0.000 1.038 166 T CA 1.472 63.587 62.100 0.024 0.000 1.144 166 T CB -0.256 68.627 68.868 0.024 0.000 0.866 166 T HN 0.415 nan 8.240 nan 0.000 0.434 167 E N 0.804 121.013 120.200 0.015 0.000 2.110 167 E HA -0.153 4.182 4.350 -0.026 0.000 0.193 167 E C 1.923 178.529 176.600 0.009 0.000 0.988 167 E CA 1.052 57.458 56.400 0.011 0.000 0.804 167 E CB 0.099 29.805 29.700 0.010 0.000 0.745 167 E HN 0.394 nan 8.360 nan 0.000 0.458 168 K N -1.164 119.243 120.400 0.010 0.000 2.335 168 K HA 0.033 4.338 4.320 -0.026 0.000 0.195 168 K C 1.799 178.403 176.600 0.007 0.000 1.058 168 K CA 1.194 57.486 56.287 0.008 0.000 0.988 168 K CB 0.714 33.219 32.500 0.008 0.000 0.880 168 K HN 0.155 nan 8.250 nan 0.000 0.513 169 T N -4.360 110.199 114.554 0.009 0.000 2.969 169 T HA 0.212 4.547 4.350 -0.026 0.000 0.258 169 T C 1.440 176.145 174.700 0.008 0.000 0.962 169 T CA 0.623 62.727 62.100 0.007 0.000 0.903 169 T CB 0.918 69.791 68.868 0.009 0.000 1.177 169 T HN 0.229 nan 8.240 nan 0.000 0.511 170 G N 1.803 110.610 108.800 0.012 0.000 2.234 170 G HA2 -0.097 3.847 3.960 -0.026 0.000 0.260 170 G HA3 -0.097 3.847 3.960 -0.026 0.000 0.260 170 G C 0.486 175.399 174.900 0.021 0.000 0.987 170 G CA 0.089 45.197 45.100 0.014 0.000 0.625 170 G HN 1.309 nan 8.290 nan 0.000 0.532 171 A N -0.059 122.775 122.820 0.024 0.000 2.346 171 A HA 0.680 4.984 4.320 -0.026 0.000 0.252 171 A C 0.768 178.381 177.584 0.049 0.000 1.089 171 A CA 1.179 53.238 52.037 0.036 0.000 0.797 171 A CB 0.338 19.360 19.000 0.036 0.000 1.047 171 A HN 0.717 nan 8.150 nan 0.000 0.494 172 T N 0.842 115.436 114.554 0.067 0.000 2.909 172 T HA 0.421 4.755 4.350 -0.026 0.000 0.289 172 T C 1.707 176.464 174.700 0.096 0.000 1.005 172 T CA 0.359 62.504 62.100 0.075 0.000 1.084 172 T CB 1.473 70.391 68.868 0.083 0.000 0.975 172 T HN 0.854 nan 8.240 nan 0.000 0.509 173 G N 1.535 110.388 108.800 0.088 0.000 2.459 173 G HA2 0.010 3.955 3.960 -0.026 0.000 0.217 173 G HA3 0.010 3.955 3.960 -0.026 0.000 0.217 173 G C 0.181 175.172 174.900 0.151 0.000 1.183 173 G CA 0.788 45.950 45.100 0.104 0.000 0.776 173 G HN 0.504 nan 8.290 nan 0.000 0.552 174 L N -1.868 119.444 121.223 0.148 0.000 2.408 174 L HA 0.638 4.963 4.340 -0.026 0.000 0.268 174 L C -1.647 175.338 176.870 0.191 0.000 0.986 174 L CA -1.567 53.387 54.840 0.191 0.000 0.820 174 L CB 2.195 44.352 42.059 0.163 0.000 1.303 174 L HN 0.204 nan 8.230 nan 0.000 0.411 175 Y N 5.040 125.442 120.300 0.169 0.000 2.383 175 Y HA 0.520 5.055 4.550 -0.024 0.000 0.344 175 Y C -0.897 175.096 175.900 0.154 0.000 0.986 175 Y CA -0.218 57.962 58.100 0.133 0.000 1.175 175 Y CB 1.179 39.709 38.460 0.116 0.000 1.152 175 Y HN 0.662 nan 8.280 nan 0.000 0.511 176 L N 8.172 129.203 121.223 -0.321 0.000 2.262 176 L HA 0.485 4.810 4.340 -0.026 0.000 0.288 176 L C -0.191 176.574 176.870 -0.176 0.000 1.035 176 L CA -0.648 54.159 54.840 -0.055 0.000 0.820 176 L CB 0.282 42.317 42.059 -0.040 0.000 1.204 176 L HN 0.665 nan 8.230 nan 0.000 0.424 177 R N 3.261 123.794 120.500 0.055 0.000 2.401 177 R HA 0.188 4.512 4.340 -0.026 0.000 0.299 177 R C 0.844 177.143 176.300 -0.003 0.000 1.064 177 R CA 0.674 56.746 56.100 -0.047 0.000 1.000 177 R CB 0.906 30.857 30.300 -0.582 0.000 0.973 177 R HN 0.878 nan 8.270 nan 0.000 0.438 178 G N 2.350 111.157 108.800 0.011 0.000 3.044 178 G HA2 -0.108 3.836 3.960 -0.026 0.000 0.223 178 G HA3 -0.108 3.836 3.960 -0.026 0.000 0.223 178 G C 0.400 175.354 174.900 0.090 0.000 1.123 178 G CA 0.038 45.171 45.100 0.054 0.000 0.765 178 G HN 0.786 nan 8.290 nan 0.000 0.546 179 D N -0.618 119.831 120.400 0.081 0.000 2.433 179 D HA 0.058 4.682 4.640 -0.026 0.000 0.211 179 D C -0.483 175.899 176.300 0.137 0.000 1.114 179 D CA -0.219 53.842 54.000 0.101 0.000 0.837 179 D CB 0.477 41.331 40.800 0.090 0.000 0.984 179 D HN 0.080 nan 8.370 nan 0.000 0.505 180 D N 1.098 121.594 120.400 0.160 0.000 2.492 180 D HA 0.181 4.805 4.640 -0.026 0.000 0.248 180 D C -1.777 174.808 176.300 0.475 0.000 1.101 180 D CA -1.993 52.177 54.000 0.284 0.000 0.840 180 D CB 2.868 43.800 40.800 0.220 0.000 1.209 180 D HN -0.197 nan 8.370 nan 0.000 0.524 181 P HA -0.169 nan 4.420 nan 0.000 0.222 181 P C 1.307 179.057 177.300 0.749 0.000 1.147 181 P CA 0.496 63.931 63.100 0.558 0.000 0.790 181 P CB 0.189 32.221 31.700 0.553 0.000 0.780 182 Y N -0.372 120.265 120.300 0.562 0.000 2.256 182 Y HA -0.134 4.401 4.550 -0.024 0.000 0.288 182 Y C 2.240 178.395 175.900 0.426 0.000 1.155 182 Y CA 0.911 59.274 58.100 0.438 0.000 1.203 182 Y CB -0.892 37.699 38.460 0.218 0.000 0.980 182 Y HN -0.023 nan 8.280 nan 0.000 0.530 183 W N -1.339 120.179 121.300 0.365 0.000 2.699 183 W HA -0.204 4.439 4.660 -0.029 0.000 0.249 183 W C 1.730 178.430 176.519 0.301 0.000 1.280 183 W CA 0.559 58.068 57.345 0.274 0.000 1.345 183 W CB -0.537 29.129 29.460 0.344 0.000 1.128 183 W HN 0.147 nan 8.180 nan 0.000 0.642 184 F N 0.847 121.002 119.950 0.342 0.000 2.325 184 F HA -0.123 4.388 4.527 -0.027 0.000 0.299 184 F C 2.060 177.850 175.800 -0.016 0.000 1.090 184 F CA 1.311 59.434 58.000 0.205 0.000 1.392 184 F CB -0.569 38.494 39.000 0.105 0.000 1.053 184 F HN -0.293 nan 8.300 nan 0.000 0.521 185 L N 0.418 121.514 121.223 -0.211 0.000 2.017 185 L HA -0.152 4.172 4.340 -0.026 0.000 0.208 185 L C -0.361 175.968 176.870 -0.902 0.000 1.073 185 L CA 1.291 55.716 54.840 -0.692 0.000 0.745 185 L CB -2.230 39.475 42.059 -0.591 0.000 0.894 185 L HN 0.078 nan 8.230 nan 0.000 0.432 186 P HA -0.202 nan 4.420 nan 0.000 0.216 186 P C 1.173 178.156 177.300 -0.527 0.000 1.150 186 P CA 1.574 64.387 63.100 -0.477 0.000 0.843 186 P CB -0.062 31.302 31.700 -0.560 0.000 0.787 187 Y N -1.353 118.730 120.300 -0.362 0.000 2.200 187 Y HA -0.097 4.437 4.550 -0.026 0.000 0.290 187 Y C 2.286 177.899 175.900 -0.479 0.000 1.137 187 Y CA 0.600 58.485 58.100 -0.357 0.000 1.163 187 Y CB -1.441 36.825 38.460 -0.323 0.000 0.988 187 Y HN -0.129 nan 8.280 nan 0.000 0.518 188 L N -0.852 119.958 121.223 -0.688 0.000 1.989 188 L HA -0.251 4.073 4.340 -0.026 0.000 0.211 188 L C 1.978 178.689 176.870 -0.265 0.000 1.071 188 L CA 1.877 56.346 54.840 -0.618 0.000 0.749 188 L CB -1.021 40.536 42.059 -0.837 0.000 0.890 188 L HN 0.161 nan 8.230 nan 0.000 0.431 189 Y N 0.042 120.209 120.300 -0.221 0.000 2.224 189 Y HA -0.035 4.499 4.550 -0.026 0.000 0.289 189 Y C 2.580 178.407 175.900 -0.122 0.000 1.146 189 Y CA 0.854 58.864 58.100 -0.149 0.000 1.182 189 Y CB -1.628 36.742 38.460 -0.151 0.000 0.983 189 Y HN 0.254 nan 8.280 nan 0.000 0.524 190 G N -0.312 108.493 108.800 0.010 0.000 2.443 190 G HA2 -0.159 3.785 3.960 -0.026 0.000 0.219 190 G HA3 -0.159 3.785 3.960 -0.026 0.000 0.219 190 G C 1.380 176.279 174.900 -0.002 0.000 1.131 190 G CA 0.674 45.769 45.100 -0.008 0.000 0.775 190 G HN 0.251 nan 8.290 nan 0.000 0.547 191 E N 0.139 120.329 120.200 -0.017 0.000 2.479 191 E HA 0.180 4.515 4.350 -0.026 0.000 0.193 191 E C 1.660 178.261 176.600 0.002 0.000 1.049 191 E CA 0.475 56.869 56.400 -0.009 0.000 0.870 191 E CB 0.036 29.723 29.700 -0.022 0.000 0.944 191 E HN 0.425 nan 8.360 nan 0.000 0.492 192 G N 0.600 109.408 108.800 0.013 0.000 2.131 192 G HA2 -0.190 3.754 3.960 -0.026 0.000 0.223 192 G HA3 -0.190 3.754 3.960 -0.026 0.000 0.223 192 G C 0.508 175.430 174.900 0.036 0.000 0.990 192 G CA -0.020 45.093 45.100 0.022 0.000 0.671 192 G HN 0.521 nan 8.290 nan 0.000 0.521 193 G N -1.402 107.427 108.800 0.047 0.000 2.667 193 G HA2 0.705 4.650 3.960 -0.026 0.000 0.310 193 G HA3 0.705 4.650 3.960 -0.026 0.000 0.310 193 G C -1.282 173.697 174.900 0.132 0.000 1.259 193 G CA 0.310 45.443 45.100 0.056 0.000 1.019 193 G HN 0.387 nan 8.290 nan 0.000 0.496 194 D N -1.700 118.771 120.400 0.118 0.000 2.653 194 D HA 0.182 4.807 4.640 -0.026 0.000 0.258 194 D C 1.367 177.749 176.300 0.137 0.000 1.252 194 D CA -0.684 53.424 54.000 0.180 0.000 0.777 194 D CB 1.572 42.467 40.800 0.158 0.000 1.339 194 D HN 0.141 nan 8.370 nan 0.000 0.422 195 L N 0.106 121.418 121.223 0.149 0.000 1.994 195 L HA 0.009 4.334 4.340 -0.026 0.000 0.208 195 L C 1.159 178.144 176.870 0.192 0.000 1.071 195 L CA 1.151 56.109 54.840 0.196 0.000 0.745 195 L CB -0.438 41.692 42.059 0.119 0.000 0.892 195 L HN 0.393 nan 8.230 nan 0.000 0.431 196 V N -4.778 115.204 119.914 0.112 0.000 3.114 196 V HA 0.463 4.567 4.120 -0.026 0.000 0.308 196 V C -1.356 174.819 176.094 0.134 0.000 1.168 196 V CA -1.116 61.270 62.300 0.143 0.000 1.015 196 V CB 2.341 34.232 31.823 0.113 0.000 1.050 196 V HN -0.012 nan 8.190 nan 0.000 0.433 197 D N 1.359 121.855 120.400 0.159 0.000 2.428 197 D HA 0.253 4.878 4.640 -0.026 0.000 0.221 197 D C 0.765 177.133 176.300 0.113 0.000 1.123 197 D CA 0.205 54.264 54.000 0.099 0.000 0.869 197 D CB 1.619 42.456 40.800 0.061 0.000 1.032 197 D HN 0.874 nan 8.370 nan 0.000 0.506 198 E N 3.375 123.634 120.200 0.099 0.000 2.047 198 E HA -0.195 4.140 4.350 -0.026 0.000 0.191 198 E C 1.208 177.802 176.600 -0.010 0.000 0.987 198 E CA 0.981 57.441 56.400 0.101 0.000 0.799 198 E CB 0.316 30.055 29.700 0.065 0.000 0.752 198 E HN 0.389 nan 8.360 nan 0.000 0.449 199 K N 0.086 120.479 120.400 -0.013 0.000 2.103 199 K HA -0.112 4.192 4.320 -0.026 0.000 0.207 199 K C 1.420 177.979 176.600 -0.067 0.000 1.048 199 K CA 1.335 57.602 56.287 -0.033 0.000 0.930 199 K CB -0.063 32.426 32.500 -0.018 0.000 0.716 199 K HN 0.144 nan 8.250 nan 0.000 0.444 200 N N 0.700 119.357 118.700 -0.072 0.000 2.230 200 N HA 0.039 4.763 4.740 -0.026 0.000 0.202 200 N C -0.786 174.616 175.510 -0.180 0.000 1.119 200 N CA 0.104 53.098 53.050 -0.093 0.000 0.851 200 N CB 0.718 39.178 38.487 -0.045 0.000 0.990 200 N HN 0.061 nan 8.380 nan 0.000 0.497 201 K N 1.033 121.229 120.400 -0.340 0.000 3.490 201 K HA -0.136 4.168 4.320 -0.026 0.000 0.273 201 K C -0.855 175.479 176.600 -0.445 0.000 0.916 201 K CA 0.624 56.385 56.287 -0.877 0.000 0.718 201 K CB -1.481 30.486 32.500 -0.889 0.000 1.477 201 K HN 0.114 nan 8.250 nan 0.000 0.452 202 T N 0.234 114.779 114.554 -0.015 0.000 2.879 202 T HA 0.292 4.626 4.350 -0.026 0.000 0.290 202 T C -0.034 174.841 174.700 0.291 0.000 0.993 202 T CA -0.728 61.459 62.100 0.146 0.000 0.975 202 T CB 1.979 70.885 68.868 0.063 0.000 0.981 202 T HN 0.014 nan 8.240 nan 0.000 0.439 203 V N 4.040 124.127 119.914 0.288 0.000 2.521 203 V HA 0.246 4.350 4.120 -0.026 0.000 0.286 203 V C 1.539 177.729 176.094 0.160 0.000 1.034 203 V CA 0.457 62.899 62.300 0.236 0.000 1.045 203 V CB 0.880 32.833 31.823 0.217 0.000 0.974 203 V HN 1.181 nan 8.190 nan 0.000 0.480 204 T N 0.448 115.093 114.554 0.153 0.000 3.016 204 T HA 0.036 4.370 4.350 -0.026 0.000 0.271 204 T C 1.377 176.131 174.700 0.089 0.000 0.968 204 T CA 0.549 62.713 62.100 0.106 0.000 0.891 204 T CB 0.535 69.461 68.868 0.097 0.000 1.149 204 T HN 0.285 nan 8.240 nan 0.000 0.524 205 V N 3.678 123.647 119.914 0.093 0.000 2.720 205 V HA -0.107 3.998 4.120 -0.026 0.000 0.256 205 V C 1.692 177.809 176.094 0.039 0.000 1.082 205 V CA 2.406 64.738 62.300 0.052 0.000 1.101 205 V CB -0.466 31.324 31.823 -0.054 0.000 0.693 205 V HN 0.746 nan 8.190 nan 0.000 0.479 206 D N -1.838 118.576 120.400 0.024 0.000 2.340 206 D HA 0.058 4.682 4.640 -0.026 0.000 0.217 206 D C 0.392 176.720 176.300 0.047 0.000 1.081 206 D CA -0.310 53.710 54.000 0.033 0.000 0.842 206 D CB -0.371 40.431 40.800 0.003 0.000 0.934 206 D HN 0.350 nan 8.370 nan 0.000 0.511 207 D N 1.074 121.505 120.400 0.051 0.000 2.354 207 D HA -0.058 4.566 4.640 -0.026 0.000 0.238 207 D C 1.377 177.708 176.300 0.052 0.000 1.250 207 D CA -0.016 54.012 54.000 0.047 0.000 0.911 207 D CB 0.739 41.566 40.800 0.046 0.000 1.163 207 D HN -0.020 nan 8.370 nan 0.000 0.456 208 E N 0.644 120.870 120.200 0.044 0.000 2.209 208 E HA -0.183 4.152 4.350 -0.026 0.000 0.196 208 E C 1.652 178.281 176.600 0.049 0.000 0.993 208 E CA 1.537 57.965 56.400 0.046 0.000 0.819 208 E CB -0.244 29.477 29.700 0.035 0.000 0.745 208 E HN 0.459 nan 8.360 nan 0.000 0.477 209 A N 0.074 122.918 122.820 0.039 0.000 1.940 209 A HA -0.092 4.213 4.320 -0.026 0.000 0.219 209 A C 2.438 180.039 177.584 0.027 0.000 1.176 209 A CA 1.774 53.826 52.037 0.024 0.000 0.631 209 A CB -1.271 17.739 19.000 0.015 0.000 0.814 209 A HN 0.422 nan 8.150 nan 0.000 0.446 210 G N -0.629 108.210 108.800 0.065 0.000 2.402 210 G HA2 -0.074 3.871 3.960 -0.026 0.000 0.216 210 G HA3 -0.074 3.871 3.960 -0.026 0.000 0.216 210 G C 1.502 176.530 174.900 0.214 0.000 1.162 210 G CA 1.174 46.350 45.100 0.128 0.000 0.777 210 G HN 0.317 nan 8.290 nan 0.000 0.539 211 V N 0.830 120.854 119.914 0.184 0.000 2.261 211 V HA -0.206 3.898 4.120 -0.026 0.000 0.246 211 V C 2.913 179.106 176.094 0.166 0.000 1.047 211 V CA 2.105 64.522 62.300 0.196 0.000 1.015 211 V CB -0.551 31.338 31.823 0.111 0.000 0.642 211 V HN 0.308 nan 8.190 nan 0.000 0.446 212 R N 0.079 120.637 120.500 0.098 0.000 2.091 212 R HA -0.177 4.147 4.340 -0.026 0.000 0.238 212 R C 2.415 178.751 176.300 0.059 0.000 1.136 212 R CA 1.590 57.729 56.100 0.066 0.000 0.959 212 R CB -0.635 29.687 30.300 0.037 0.000 0.856 212 R HN 0.562 nan 8.270 nan 0.000 0.437 213 A N 0.277 123.114 122.820 0.028 0.000 1.898 213 A HA -0.161 4.143 4.320 -0.026 0.000 0.216 213 A C 1.789 179.423 177.584 0.083 0.000 1.181 213 A CA 1.095 53.099 52.037 -0.056 0.000 0.620 213 A CB -0.614 18.168 19.000 -0.363 0.000 0.819 213 A HN 0.280 nan 8.150 nan 0.000 0.442 214 Y N -0.345 120.124 120.300 0.283 0.000 2.224 214 Y HA -0.148 4.386 4.550 -0.026 0.000 0.289 214 Y C 2.547 178.485 175.900 0.062 0.000 1.146 214 Y CA 1.642 59.860 58.100 0.197 0.000 1.182 214 Y CB -0.373 38.148 38.460 0.102 0.000 0.983 214 Y HN 0.312 nan 8.280 nan 0.000 0.524 215 R N -0.196 120.418 120.500 0.189 0.000 2.092 215 R HA -0.113 4.211 4.340 -0.026 0.000 0.231 215 R C 2.053 178.375 176.300 0.035 0.000 1.119 215 R CA 1.287 57.442 56.100 0.092 0.000 0.970 215 R CB -0.413 29.931 30.300 0.074 0.000 0.864 215 R HN 0.181 nan 8.270 nan 0.000 0.440 216 V N 2.363 122.283 119.914 0.010 0.000 2.295 216 V HA -0.287 3.817 4.120 -0.026 0.000 0.246 216 V C 2.336 178.346 176.094 -0.141 0.000 1.049 216 V CA 2.171 64.440 62.300 -0.050 0.000 1.024 216 V CB -0.531 31.265 31.823 -0.044 0.000 0.648 216 V HN 0.517 nan 8.190 nan 0.000 0.447 217 I N -0.890 119.552 120.570 -0.213 0.000 2.226 217 I HA -0.221 3.934 4.170 -0.026 0.000 0.245 217 I C 2.457 178.511 176.117 -0.106 0.000 1.100 217 I CA 2.156 63.291 61.300 -0.275 0.000 1.374 217 I CB -0.560 37.294 38.000 -0.242 0.000 1.057 217 I HN 0.176 nan 8.210 nan 0.000 0.413 218 K N 1.732 122.115 120.400 -0.027 0.000 2.057 218 K HA -0.250 4.054 4.320 -0.026 0.000 0.207 218 K C 1.722 178.310 176.600 -0.020 0.000 1.049 218 K CA 2.229 58.510 56.287 -0.010 0.000 0.931 218 K CB -0.606 31.904 32.500 0.016 0.000 0.714 218 K HN 0.590 nan 8.250 nan 0.000 0.440 219 D N -0.501 119.886 120.400 -0.021 0.000 2.144 219 D HA -0.110 4.515 4.640 -0.026 0.000 0.200 219 D C 1.820 178.108 176.300 -0.020 0.000 0.978 219 D CA 1.054 55.045 54.000 -0.014 0.000 0.833 219 D CB 0.032 40.828 40.800 -0.006 0.000 0.961 219 D HN 0.244 nan 8.370 nan 0.000 0.470 220 L N -0.341 120.858 121.223 -0.040 0.000 2.046 220 L HA -0.144 4.181 4.340 -0.026 0.000 0.208 220 L C 2.456 179.312 176.870 -0.025 0.000 1.077 220 L CA 0.655 55.477 54.840 -0.030 0.000 0.747 220 L CB -0.267 41.763 42.059 -0.049 0.000 0.896 220 L HN 0.093 nan 8.230 nan 0.000 0.432 221 V N -0.763 119.128 119.914 -0.037 0.000 2.346 221 V HA -0.213 3.891 4.120 -0.026 0.000 0.244 221 V C 2.032 178.115 176.094 -0.018 0.000 1.037 221 V CA 1.589 63.869 62.300 -0.034 0.000 1.029 221 V CB -0.442 31.355 31.823 -0.044 0.000 0.663 221 V HN 0.375 nan 8.190 nan 0.000 0.454 222 D N 0.855 121.246 120.400 -0.015 0.000 2.149 222 D HA -0.135 4.490 4.640 -0.026 0.000 0.198 222 D C 2.323 178.622 176.300 -0.003 0.000 0.990 222 D CA 1.873 55.869 54.000 -0.007 0.000 0.839 222 D CB -0.267 40.530 40.800 -0.005 0.000 0.948 222 D HN 0.596 nan 8.370 nan 0.000 0.460 223 S N -0.258 115.441 115.700 -0.002 0.000 2.607 223 S HA -0.017 4.438 4.470 -0.026 0.000 0.224 223 S C 0.873 175.477 174.600 0.007 0.000 0.969 223 S CA 0.211 58.413 58.200 0.003 0.000 0.927 223 S CB -0.118 63.085 63.200 0.005 0.000 0.772 223 S HN 0.233 nan 8.310 nan 0.000 0.533 224 K N -0.740 119.663 120.400 0.005 0.000 3.407 224 K HA -0.226 4.078 4.320 -0.026 0.000 0.312 224 K C 1.190 177.801 176.600 0.018 0.000 1.302 224 K CA 0.602 56.895 56.287 0.010 0.000 0.931 224 K CB -2.278 30.229 32.500 0.012 0.000 1.257 224 K HN 0.543 nan 8.250 nan 0.000 0.454 225 A N 0.572 123.403 122.820 0.018 0.000 2.019 225 A HA 0.219 4.524 4.320 -0.026 0.000 0.219 225 A C 0.966 178.573 177.584 0.038 0.000 1.164 225 A CA 1.609 53.664 52.037 0.030 0.000 0.644 225 A CB -0.001 19.017 19.000 0.031 0.000 0.805 225 A HN 0.559 nan 8.150 nan 0.000 0.449 226 A N -0.826 122.004 122.820 0.017 0.000 2.498 226 A HA 0.683 4.987 4.320 -0.026 0.000 0.298 226 A C -0.391 177.170 177.584 -0.037 0.000 1.075 226 A CA -0.532 51.506 52.037 0.001 0.000 0.714 226 A CB 0.838 19.831 19.000 -0.012 0.000 1.299 226 A HN 0.771 nan 8.150 nan 0.000 0.407 227 I N -1.451 119.071 120.570 -0.080 0.000 2.750 227 I HA 0.939 5.093 4.170 -0.026 0.000 0.308 227 I C -0.145 175.732 176.117 -0.400 0.000 1.016 227 I CA -0.537 60.685 61.300 -0.131 0.000 1.098 227 I CB 2.217 40.210 38.000 -0.011 0.000 1.279 227 I HN 0.591 nan 8.210 nan 0.000 0.454 228 T N 0.785 115.154 114.554 -0.309 0.000 2.754 228 T HA 0.431 4.765 4.350 -0.026 0.000 0.296 228 T C -1.940 172.702 174.700 -0.097 0.000 1.205 228 T CA -0.487 61.373 62.100 -0.399 0.000 1.009 228 T CB 1.892 70.618 68.868 -0.237 0.000 1.368 228 T HN 0.849 nan 8.240 nan 0.000 0.509 229 D N 0.314 120.718 120.400 0.006 0.000 2.753 229 D HA 0.491 5.115 4.640 -0.026 0.000 0.224 229 D C 0.143 176.486 176.300 0.071 0.000 1.213 229 D CA -0.513 53.538 54.000 0.086 0.000 0.833 229 D CB 2.141 43.042 40.800 0.169 0.000 1.607 229 D HN 0.590 nan 8.370 nan 0.000 0.463 230 A N 0.790 123.645 122.820 0.057 0.000 2.169 230 A HA 0.144 4.449 4.320 -0.026 0.000 0.212 230 A C 0.795 178.417 177.584 0.063 0.000 1.153 230 A CA 0.818 52.886 52.037 0.052 0.000 0.756 230 A CB 0.016 19.038 19.000 0.037 0.000 0.813 230 A HN 0.458 nan 8.150 nan 0.000 0.471 231 S N -2.542 113.202 115.700 0.072 0.000 2.651 231 S HA 0.492 4.946 4.470 -0.026 0.000 0.279 231 S C -0.408 174.244 174.600 0.087 0.000 1.148 231 S CA 0.228 58.472 58.200 0.074 0.000 0.837 231 S CB 1.357 64.592 63.200 0.059 0.000 1.138 231 S HN 0.222 nan 8.310 nan 0.000 0.478 232 D N -0.242 120.212 120.400 0.089 0.000 2.708 232 D HA -0.118 4.507 4.640 -0.026 0.000 0.236 232 D C 1.120 177.482 176.300 0.103 0.000 1.146 232 D CA 1.386 55.444 54.000 0.097 0.000 0.662 232 D CB -1.262 39.582 40.800 0.074 0.000 1.059 232 D HN 0.878 nan 8.370 nan 0.000 0.428 233 G N -0.104 108.768 108.800 0.121 0.000 2.422 233 G HA2 -0.250 3.695 3.960 -0.026 0.000 0.218 233 G HA3 -0.250 3.695 3.960 -0.026 0.000 0.218 233 G C 1.414 176.349 174.900 0.058 0.000 1.140 233 G CA 0.885 46.052 45.100 0.112 0.000 0.775 233 G HN 0.550 nan 8.290 nan 0.000 0.545 234 W N 1.672 122.944 121.300 -0.046 0.000 2.378 234 W HA -0.114 4.531 4.660 -0.025 0.000 0.313 234 W C 1.969 178.451 176.519 -0.061 0.000 1.197 234 W CA 1.278 58.596 57.345 -0.045 0.000 1.304 234 W CB -0.291 29.179 29.460 0.017 0.000 1.148 234 W HN 0.148 nan 8.180 nan 0.000 0.494 235 N N 0.870 119.547 118.700 -0.037 0.000 2.120 235 N HA -0.207 4.518 4.740 -0.026 0.000 0.188 235 N C 1.306 176.667 175.510 -0.249 0.000 1.024 235 N CA 1.972 54.928 53.050 -0.157 0.000 0.852 235 N CB -1.059 37.444 38.487 0.027 0.000 1.003 235 N HN 0.408 nan 8.380 nan 0.000 0.424 236 N N 0.633 119.213 118.700 -0.200 0.000 2.120 236 N HA -0.107 4.618 4.740 -0.026 0.000 0.188 236 N C 1.883 176.980 175.510 -0.689 0.000 1.024 236 N CA 0.947 53.836 53.050 -0.269 0.000 0.852 236 N CB -0.066 38.383 38.487 -0.064 0.000 1.003 236 N HN 0.213 nan 8.380 nan 0.000 0.424 237 M N 0.665 119.706 119.600 -0.932 0.000 2.067 237 M HA -0.197 4.268 4.480 -0.026 0.000 0.260 237 M C 1.799 177.710 176.300 -0.648 0.000 1.069 237 M CA 1.439 56.027 55.300 -1.187 0.000 1.117 237 M CB 0.105 32.297 32.600 -0.679 0.000 1.334 237 M HN 0.073 nan 8.290 nan 0.000 0.407 238 Q N 0.574 119.986 119.800 -0.647 0.000 2.084 238 Q HA -0.139 4.185 4.340 -0.026 0.000 0.202 238 Q C 1.770 177.622 176.000 -0.247 0.000 0.978 238 Q CA 1.530 57.035 55.803 -0.498 0.000 0.844 238 Q CB -0.879 27.446 28.738 -0.689 0.000 0.898 238 Q HN 0.614 nan 8.270 nan 0.000 0.426 239 N N 0.725 119.274 118.700 -0.251 0.000 2.120 239 N HA -0.098 4.626 4.740 -0.026 0.000 0.188 239 N C 1.637 177.094 175.510 -0.088 0.000 1.024 239 N CA 1.417 54.388 53.050 -0.132 0.000 0.852 239 N CB -0.305 38.113 38.487 -0.116 0.000 1.003 239 N HN 0.257 nan 8.380 nan 0.000 0.424 240 A N 0.146 122.883 122.820 -0.138 0.000 1.898 240 A HA -0.073 4.231 4.320 -0.026 0.000 0.216 240 A C 2.114 179.732 177.584 0.057 0.000 1.181 240 A CA 0.779 52.796 52.037 -0.032 0.000 0.620 240 A CB -0.828 18.155 19.000 -0.028 0.000 0.819 240 A HN 0.262 nan 8.150 nan 0.000 0.442 241 F N 0.656 120.554 119.950 -0.087 0.000 2.113 241 F HA -0.073 4.438 4.527 -0.027 0.000 0.297 241 F C 2.136 178.007 175.800 0.117 0.000 1.103 241 F CA 2.023 60.023 58.000 -0.000 0.000 1.248 241 F CB -0.124 38.813 39.000 -0.106 0.000 0.999 241 F HN 0.092 nan 8.300 nan 0.000 0.475 242 K N -0.275 120.201 120.400 0.127 0.000 2.148 242 K HA -0.120 4.184 4.320 -0.026 0.000 0.204 242 K C 2.058 178.676 176.600 0.030 0.000 1.050 242 K CA 1.471 57.847 56.287 0.149 0.000 0.942 242 K CB -0.333 32.234 32.500 0.112 0.000 0.724 242 K HN 0.359 nan 8.250 nan 0.000 0.446 243 S N -0.657 115.037 115.700 -0.010 0.000 2.593 243 S HA 0.096 4.550 4.470 -0.026 0.000 0.217 243 S C 1.379 175.945 174.600 -0.056 0.000 0.966 243 S CA 0.358 58.538 58.200 -0.034 0.000 0.914 243 S CB 0.268 63.456 63.200 -0.020 0.000 0.776 243 S HN 0.413 nan 8.310 nan 0.000 0.523 244 G N 1.821 110.575 108.800 -0.078 0.000 2.148 244 G HA2 -0.351 3.594 3.960 -0.026 0.000 0.254 244 G HA3 -0.351 3.594 3.960 -0.026 0.000 0.254 244 G C 0.648 175.533 174.900 -0.026 0.000 0.981 244 G CA 0.585 45.633 45.100 -0.087 0.000 0.670 244 G HN 0.585 nan 8.290 nan 0.000 0.528 245 K N -0.151 120.252 120.400 0.006 0.000 2.148 245 K HA 0.200 4.505 4.320 -0.026 0.000 0.204 245 K C 1.375 178.024 176.600 0.082 0.000 1.050 245 K CA 1.647 57.961 56.287 0.044 0.000 0.942 245 K CB -0.092 32.444 32.500 0.059 0.000 0.724 245 K HN 0.989 nan 8.250 nan 0.000 0.446 246 V N -4.055 115.926 119.914 0.111 0.000 2.960 246 V HA 0.622 4.727 4.120 -0.026 0.000 0.315 246 V C 0.415 176.599 176.094 0.150 0.000 1.087 246 V CA -0.369 62.032 62.300 0.167 0.000 0.982 246 V CB 1.594 33.587 31.823 0.283 0.000 1.039 246 V HN -0.029 nan 8.190 nan 0.000 0.437 247 A N 2.993 125.922 122.820 0.183 0.000 2.081 247 A HA 0.572 4.876 4.320 -0.026 0.000 0.214 247 A C 0.807 178.630 177.584 0.398 0.000 1.158 247 A CA 0.619 52.777 52.037 0.202 0.000 0.724 247 A CB -0.226 18.871 19.000 0.161 0.000 0.826 247 A HN 0.863 nan 8.150 nan 0.000 0.463 248 M N -0.651 119.222 119.600 0.454 0.000 2.531 248 M HA 0.609 5.074 4.480 -0.026 0.000 0.286 248 M C -0.891 175.662 176.300 0.422 0.000 1.232 248 M CA -0.383 55.209 55.300 0.488 0.000 0.877 248 M CB 2.431 35.215 32.600 0.305 0.000 1.726 248 M HN 0.413 nan 8.290 nan 0.000 0.463 249 M N -0.028 119.716 119.600 0.239 0.000 2.569 249 M HA 0.778 5.243 4.480 -0.026 0.000 0.279 249 M C -1.842 174.595 176.300 0.228 0.000 1.253 249 M CA -1.014 54.409 55.300 0.205 0.000 0.867 249 M CB 2.080 34.686 32.600 0.011 0.000 1.727 249 M HN 0.342 nan 8.290 nan 0.000 0.467 250 V N 2.621 122.756 119.914 0.369 0.000 2.407 250 V HA 0.620 4.725 4.120 -0.026 0.000 0.278 250 V C -0.382 176.044 176.094 0.554 0.000 1.037 250 V CA -0.130 62.388 62.300 0.363 0.000 0.900 250 V CB 1.144 33.140 31.823 0.288 0.000 0.983 250 V HN 0.906 nan 8.190 nan 0.000 0.459 251 N N 2.136 121.087 118.700 0.419 0.000 3.277 251 N HA 0.626 5.350 4.740 -0.026 0.000 0.278 251 N C -0.376 175.241 175.510 0.177 0.000 1.544 251 N CA 0.174 53.475 53.050 0.418 0.000 0.869 251 N CB 2.331 40.955 38.487 0.229 0.000 1.584 251 N HN 0.705 nan 8.380 nan 0.000 0.564 252 G N -0.385 108.076 108.800 -0.564 0.000 3.013 252 G HA2 0.514 4.459 3.960 -0.026 0.000 0.278 252 G HA3 0.514 4.459 3.960 -0.026 0.000 0.278 252 G C -2.105 172.178 174.900 -1.028 0.000 1.353 252 G CA -1.040 43.368 45.100 -1.153 0.000 1.043 252 G HN 0.342 nan 8.290 nan 0.000 0.523 253 P HA -0.064 nan 4.420 nan 0.000 0.220 253 P C 1.302 178.443 177.300 -0.265 0.000 1.148 253 P CA 1.191 63.941 63.100 -0.582 0.000 0.803 253 P CB -0.018 31.322 31.700 -0.598 0.000 0.782 254 W N -0.474 120.825 121.300 -0.002 0.000 2.632 254 W HA 0.184 4.826 4.660 -0.030 0.000 0.248 254 W C 1.512 178.093 176.519 0.103 0.000 1.259 254 W CA 0.709 58.065 57.345 0.017 0.000 1.288 254 W CB -1.598 27.838 29.460 -0.040 0.000 1.136 254 W HN -0.115 nan 8.180 nan 0.000 0.640 255 A N 0.417 123.081 122.820 -0.261 0.000 2.169 255 A HA 0.161 4.465 4.320 -0.026 0.000 0.210 255 A C 1.846 179.293 177.584 -0.228 0.000 1.168 255 A CA 0.442 52.418 52.037 -0.101 0.000 0.813 255 A CB -0.509 18.282 19.000 -0.349 0.000 0.861 255 A HN 0.369 nan 8.150 nan 0.000 0.481 256 I N -0.036 120.406 120.570 -0.214 0.000 2.099 256 I HA -0.235 3.919 4.170 -0.026 0.000 0.239 256 I C 2.376 178.444 176.117 -0.082 0.000 1.066 256 I CA 1.366 62.570 61.300 -0.160 0.000 1.324 256 I CB -0.226 37.766 38.000 -0.012 0.000 1.037 256 I HN 0.237 nan 8.210 nan 0.000 0.401 257 E N 0.411 120.599 120.200 -0.020 0.000 2.106 257 E HA -0.249 4.086 4.350 -0.026 0.000 0.192 257 E C 1.682 178.296 176.600 0.022 0.000 0.984 257 E CA 1.325 57.731 56.400 0.009 0.000 0.806 257 E CB -0.420 29.291 29.700 0.019 0.000 0.750 257 E HN 0.485 nan 8.360 nan 0.000 0.458 258 D N 0.125 120.550 120.400 0.042 0.000 2.104 258 D HA -0.136 4.489 4.640 -0.026 0.000 0.194 258 D C 1.953 178.255 176.300 0.004 0.000 0.994 258 D CA 1.177 55.215 54.000 0.063 0.000 0.830 258 D CB 0.199 41.093 40.800 0.156 0.000 0.959 258 D HN -0.071 nan 8.370 nan 0.000 0.452 259 V N 0.304 120.169 119.914 -0.082 0.000 2.295 259 V HA -0.216 3.889 4.120 -0.026 0.000 0.246 259 V C 2.196 178.313 176.094 0.037 0.000 1.049 259 V CA 1.750 63.988 62.300 -0.103 0.000 1.024 259 V CB -0.418 31.196 31.823 -0.348 0.000 0.648 259 V HN 0.216 nan 8.190 nan 0.000 0.447 260 K N 0.210 120.628 120.400 0.029 0.000 2.442 260 K HA -0.019 4.286 4.320 -0.026 0.000 0.198 260 K C 2.050 178.704 176.600 0.090 0.000 1.042 260 K CA 1.019 57.364 56.287 0.095 0.000 0.958 260 K CB -0.280 32.256 32.500 0.060 0.000 0.766 260 K HN 0.500 nan 8.250 nan 0.000 0.474 261 A N 1.430 124.292 122.820 0.070 0.000 2.066 261 A HA 0.037 4.341 4.320 -0.026 0.000 0.218 261 A C 1.278 178.902 177.584 0.066 0.000 1.157 261 A CA 0.785 52.857 52.037 0.059 0.000 0.670 261 A CB -0.342 18.689 19.000 0.051 0.000 0.804 261 A HN 0.297 nan 8.150 nan 0.000 0.453 262 G N -2.013 106.850 108.800 0.104 0.000 2.432 262 G HA2 0.438 4.383 3.960 -0.026 0.000 0.257 262 G HA3 0.438 4.383 3.960 -0.026 0.000 0.257 262 G C 1.068 176.004 174.900 0.061 0.000 1.238 262 G CA 0.108 45.268 45.100 0.100 0.000 0.838 262 G HN 0.574 nan 8.290 nan 0.000 0.547 263 A N 2.174 124.995 122.820 0.002 0.000 1.997 263 A HA -0.162 4.143 4.320 -0.026 0.000 0.221 263 A C 2.287 179.794 177.584 -0.128 0.000 1.172 263 A CA 1.747 53.756 52.037 -0.047 0.000 0.645 263 A CB -0.272 18.696 19.000 -0.054 0.000 0.813 263 A HN 0.653 nan 8.150 nan 0.000 0.454 264 R N -2.523 117.845 120.500 -0.221 0.000 2.235 264 R HA 0.027 4.351 4.340 -0.026 0.000 0.213 264 R C -0.143 175.649 176.300 -0.848 0.000 1.059 264 R CA 0.860 56.612 56.100 -0.580 0.000 0.997 264 R CB -0.035 29.785 30.300 -0.799 0.000 0.884 264 R HN 0.527 nan 8.270 nan 0.000 0.462 265 F N -1.593 118.333 119.950 -0.040 0.000 2.837 265 F HA 0.296 4.807 4.527 -0.027 0.000 0.328 265 F C 1.027 176.824 175.800 -0.006 0.000 1.173 265 F CA -0.538 57.451 58.000 -0.018 0.000 1.160 265 F CB 0.694 39.697 39.000 0.005 0.000 1.115 265 F HN -0.260 nan 8.300 nan 0.000 0.512 266 K N 0.351 120.803 120.400 0.086 0.000 2.057 266 K HA -0.142 4.162 4.320 -0.026 0.000 0.207 266 K C 0.647 177.281 176.600 0.057 0.000 1.049 266 K CA 1.124 57.448 56.287 0.062 0.000 0.931 266 K CB -0.054 32.459 32.500 0.022 0.000 0.714 266 K HN 0.041 nan 8.250 nan 0.000 0.440 267 D N -0.090 120.332 120.400 0.037 0.000 2.383 267 D HA 0.073 4.698 4.640 -0.026 0.000 0.245 267 D C 0.618 176.964 176.300 0.077 0.000 1.263 267 D CA 0.022 54.043 54.000 0.034 0.000 0.936 267 D CB 1.020 41.822 40.800 0.003 0.000 1.053 267 D HN 0.193 nan 8.370 nan 0.000 0.507 268 A N 3.514 126.383 122.820 0.080 0.000 2.024 268 A HA -0.051 4.254 4.320 -0.026 0.000 0.220 268 A C 2.123 179.768 177.584 0.102 0.000 1.164 268 A CA 1.526 53.624 52.037 0.101 0.000 0.643 268 A CB -0.758 18.285 19.000 0.073 0.000 0.806 268 A HN 0.635 nan 8.150 nan 0.000 0.451 269 G N -0.008 108.836 108.800 0.073 0.000 2.462 269 G HA2 -0.319 3.625 3.960 -0.026 0.000 0.220 269 G HA3 -0.319 3.625 3.960 -0.026 0.000 0.220 269 G C 1.349 176.289 174.900 0.066 0.000 1.121 269 G CA 1.282 46.415 45.100 0.056 0.000 0.758 269 G HN 0.637 nan 8.290 nan 0.000 0.559 270 N N -0.692 118.069 118.700 0.101 0.000 2.467 270 N HA 0.040 4.764 4.740 -0.026 0.000 0.184 270 N C 0.460 176.133 175.510 0.272 0.000 1.106 270 N CA -0.211 52.911 53.050 0.120 0.000 0.892 270 N CB -0.102 38.382 38.487 -0.005 0.000 0.969 270 N HN 0.199 nan 8.380 nan 0.000 0.454 271 L N 1.114 122.497 121.223 0.267 0.000 2.268 271 L HA 0.529 4.854 4.340 -0.026 0.000 0.289 271 L C 0.409 177.209 176.870 -0.116 0.000 1.064 271 L CA -0.521 54.408 54.840 0.148 0.000 0.824 271 L CB 0.370 42.483 42.059 0.089 0.000 1.202 271 L HN 0.024 nan 8.230 nan 0.000 0.433 272 G N 3.807 112.318 108.800 -0.482 0.000 2.425 272 G HA2 0.545 4.490 3.960 -0.026 0.000 0.302 272 G HA3 0.545 4.490 3.960 -0.026 0.000 0.302 272 G C -1.374 172.984 174.900 -0.903 0.000 1.159 272 G CA -0.383 44.024 45.100 -1.154 0.000 0.865 272 G HN 0.584 nan 8.290 nan 0.000 0.515 273 V N 0.502 120.005 119.914 -0.685 0.000 2.841 273 V HA 0.889 4.994 4.120 -0.026 0.000 0.310 273 V C -0.399 175.150 176.094 -0.908 0.000 1.090 273 V CA 0.094 61.883 62.300 -0.851 0.000 0.930 273 V CB 1.711 32.822 31.823 -1.185 0.000 1.014 273 V HN 1.531 nan 8.190 nan 0.000 0.425 274 A N 6.454 128.731 122.820 -0.905 0.000 2.593 274 A HA 1.020 5.325 4.320 -0.026 0.000 0.290 274 A C -3.215 174.156 177.584 -0.356 0.000 1.126 274 A CA -1.578 50.107 52.037 -0.587 0.000 0.695 274 A CB 2.103 20.998 19.000 -0.174 0.000 1.290 274 A HN 0.617 nan 8.150 nan 0.000 0.414 275 P HA 0.303 nan 4.420 nan 0.000 0.269 275 P C 0.180 177.454 177.300 -0.044 0.000 1.215 275 P CA -0.107 63.041 63.100 0.080 0.000 0.780 275 P CB 0.331 32.064 31.700 0.055 0.000 0.898 276 V N 0.153 120.033 119.914 -0.058 0.000 2.901 276 V HA 0.151 4.256 4.120 -0.026 0.000 0.307 276 V C -2.102 173.940 176.094 -0.087 0.000 1.084 276 V CA -1.363 60.878 62.300 -0.098 0.000 1.184 276 V CB -1.038 30.693 31.823 -0.154 0.000 0.941 276 V HN 0.457 nan 8.190 nan 0.000 0.493 277 P HA 0.283 nan 4.420 nan 0.000 0.268 277 P C -0.028 177.240 177.300 -0.055 0.000 1.205 277 P CA 0.175 63.245 63.100 -0.050 0.000 0.771 277 P CB 0.567 32.261 31.700 -0.011 0.000 0.858 278 A N 2.959 125.759 122.820 -0.033 0.000 2.466 278 A HA 0.497 4.801 4.320 -0.026 0.000 0.238 278 A C 1.007 178.588 177.584 -0.004 0.000 1.074 278 A CA 0.557 52.580 52.037 -0.024 0.000 0.774 278 A CB -0.482 18.507 19.000 -0.018 0.000 1.015 278 A HN 0.638 nan 8.150 nan 0.000 0.498 279 G N -0.821 107.980 108.800 0.001 0.000 2.857 279 G HA2 0.405 4.350 3.960 -0.026 0.000 0.217 279 G HA3 0.405 4.350 3.960 -0.026 0.000 0.217 279 G C 1.166 176.075 174.900 0.014 0.000 1.357 279 G CA 0.503 45.617 45.100 0.022 0.000 1.033 279 G HN 1.372 nan 8.290 nan 0.000 0.571 280 S N -1.408 114.302 115.700 0.017 0.000 2.481 280 S HA 0.194 4.648 4.470 -0.026 0.000 0.231 280 S C 1.835 176.439 174.600 0.007 0.000 0.996 280 S CA 1.399 59.606 58.200 0.012 0.000 0.942 280 S CB 0.085 63.294 63.200 0.015 0.000 0.768 280 S HN 0.939 nan 8.310 nan 0.000 0.520 281 A N 0.369 123.192 122.820 0.005 0.000 2.127 281 A HA 0.746 5.051 4.320 -0.026 0.000 0.204 281 A C 1.137 178.719 177.584 -0.004 0.000 1.243 281 A CA 0.463 52.501 52.037 0.002 0.000 0.887 281 A CB 0.259 19.262 19.000 0.005 0.000 0.933 281 A HN 0.977 nan 8.150 nan 0.000 0.479 282 G N -1.473 107.324 108.800 -0.005 0.000 2.392 282 G HA2 0.444 4.389 3.960 -0.026 0.000 0.260 282 G HA3 0.444 4.389 3.960 -0.026 0.000 0.260 282 G C -1.957 172.934 174.900 -0.015 0.000 1.226 282 G CA 0.170 45.262 45.100 -0.014 0.000 0.913 282 G HN 0.406 nan 8.290 nan 0.000 0.483 283 Q N -0.300 119.486 119.800 -0.024 0.000 2.391 283 Q HA 0.614 4.938 4.340 -0.026 0.000 0.279 283 Q C -0.994 174.984 176.000 -0.038 0.000 1.028 283 Q CA -0.111 55.675 55.803 -0.029 0.000 0.836 283 Q CB 1.907 30.622 28.738 -0.039 0.000 1.414 283 Q HN 1.952 nan 8.270 nan 0.000 0.397 284 G N 0.741 109.535 108.800 -0.012 0.000 2.579 284 G HA2 0.525 4.470 3.960 -0.026 0.000 0.292 284 G HA3 0.525 4.470 3.960 -0.026 0.000 0.292 284 G C -1.655 173.297 174.900 0.086 0.000 1.484 284 G CA 0.023 45.097 45.100 -0.043 0.000 0.813 284 G HN 0.755 nan 8.290 nan 0.000 0.515 285 S N 0.827 116.537 115.700 0.017 0.000 2.541 285 S HA 0.871 5.326 4.470 -0.026 0.000 0.280 285 S C -3.118 171.535 174.600 0.088 0.000 1.112 285 S CA -1.409 56.828 58.200 0.063 0.000 0.925 285 S CB 3.232 66.421 63.200 -0.020 0.000 1.067 285 S HN 0.586 nan 8.310 nan 0.000 0.479 286 P HA 0.163 nan 4.420 nan 0.000 0.274 286 P C -1.118 176.291 177.300 0.183 0.000 1.231 286 P CA -0.320 62.880 63.100 0.168 0.000 0.790 286 P CB 0.562 32.247 31.700 -0.026 0.000 0.951 287 Q N 1.127 121.058 119.800 0.219 0.000 2.274 287 Q HA 0.526 4.850 4.340 -0.026 0.000 0.256 287 Q C -0.284 175.913 176.000 0.328 0.000 0.927 287 Q CA -0.369 55.582 55.803 0.247 0.000 0.939 287 Q CB 0.727 29.601 28.738 0.226 0.000 1.201 287 Q HN 0.681 nan 8.270 nan 0.000 0.426 288 G N 1.347 110.307 108.800 0.267 0.000 3.222 288 G HA2 0.868 4.812 3.960 -0.026 0.000 0.263 288 G HA3 0.868 4.812 3.960 -0.026 0.000 0.263 288 G C -0.578 174.314 174.900 -0.014 0.000 1.312 288 G CA -0.257 44.900 45.100 0.095 0.000 0.934 288 G HN 0.964 nan 8.290 nan 0.000 0.577 289 G N -2.601 106.050 108.800 -0.249 0.000 2.357 289 G HA2 0.346 4.290 3.960 -0.026 0.000 0.289 289 G HA3 0.346 4.290 3.960 -0.026 0.000 0.289 289 G C -2.318 172.166 174.900 -0.694 0.000 1.302 289 G CA -0.726 44.246 45.100 -0.214 0.000 0.936 289 G HN 0.841 nan 8.290 nan 0.000 0.513 290 W N 0.347 121.549 121.300 -0.163 0.000 2.998 290 W HA 0.664 5.318 4.660 -0.009 0.000 0.335 290 W C -0.004 176.431 176.519 -0.140 0.000 1.110 290 W CA -0.625 56.604 57.345 -0.193 0.000 1.230 290 W CB 1.956 31.309 29.460 -0.179 0.000 1.405 290 W HN 0.775 nan 8.180 nan 0.000 0.493 291 N N 1.154 119.874 118.700 0.033 0.000 2.619 291 N HA 0.797 5.522 4.740 -0.026 0.000 0.294 291 N C -1.572 173.998 175.510 0.100 0.000 1.279 291 N CA -1.005 52.050 53.050 0.008 0.000 0.867 291 N CB 1.597 40.034 38.487 -0.083 0.000 1.329 291 N HN 0.140 nan 8.380 nan 0.000 0.557 292 L N 0.737 122.002 121.223 0.070 0.000 2.356 292 L HA 0.533 4.858 4.340 -0.026 0.000 0.277 292 L C -0.754 176.187 176.870 0.118 0.000 0.996 292 L CA -0.382 54.529 54.840 0.118 0.000 0.822 292 L CB 1.822 43.921 42.059 0.066 0.000 1.256 292 L HN 0.476 nan 8.230 nan 0.000 0.413 293 S N 1.378 117.172 115.700 0.158 0.000 2.638 293 S HA 0.717 5.171 4.470 -0.026 0.000 0.302 293 S C -0.706 173.999 174.600 0.175 0.000 1.096 293 S CA -0.625 57.677 58.200 0.169 0.000 0.953 293 S CB 2.596 65.907 63.200 0.185 0.000 1.107 293 S HN 0.218 nan 8.310 nan 0.000 0.503 294 V N 2.644 122.684 119.914 0.209 0.000 2.459 294 V HA 0.322 4.427 4.120 -0.026 0.000 0.295 294 V C -0.816 175.428 176.094 0.251 0.000 1.029 294 V CA -0.792 61.629 62.300 0.202 0.000 0.874 294 V CB 1.076 33.026 31.823 0.211 0.000 0.985 294 V HN 0.851 nan 8.190 nan 0.000 0.438 295 Y N 4.222 124.584 120.300 0.103 0.000 2.620 295 Y HA 0.279 4.814 4.550 -0.025 0.000 0.330 295 Y C 1.305 177.256 175.900 0.086 0.000 1.186 295 Y CA -0.030 58.149 58.100 0.132 0.000 1.467 295 Y CB 0.992 39.468 38.460 0.027 0.000 1.262 295 Y HN 0.766 nan 8.280 nan 0.000 0.550 296 A N 4.521 127.185 122.820 -0.260 0.000 1.978 296 A HA -0.118 4.187 4.320 -0.026 0.000 0.220 296 A C 2.023 179.253 177.584 -0.590 0.000 1.170 296 A CA 1.729 53.586 52.037 -0.301 0.000 0.636 296 A CB -1.170 17.765 19.000 -0.107 0.000 0.810 296 A HN 1.065 nan 8.150 nan 0.000 0.448 297 G N -0.790 107.153 108.800 -1.430 0.000 3.284 297 G HA2 0.299 4.244 3.960 -0.026 0.000 0.236 297 G HA3 0.299 4.244 3.960 -0.026 0.000 0.236 297 G C 0.546 175.148 174.900 -0.497 0.000 1.158 297 G CA 0.644 45.187 45.100 -0.928 0.000 0.774 297 G HN 0.478 nan 8.290 nan 0.000 0.545 298 S N 0.252 115.726 115.700 -0.378 0.000 2.558 298 S HA 0.114 4.569 4.470 -0.026 0.000 0.293 298 S C 1.166 175.707 174.600 -0.098 0.000 1.292 298 S CA -0.016 58.138 58.200 -0.078 0.000 1.063 298 S CB 0.592 63.747 63.200 -0.074 0.000 0.831 298 S HN 0.170 nan 8.310 nan 0.000 0.499 299 K N 3.095 123.460 120.400 -0.059 0.000 2.410 299 K HA 0.217 4.522 4.320 -0.026 0.000 0.200 299 K C -0.092 176.467 176.600 -0.069 0.000 1.023 299 K CA 0.038 56.290 56.287 -0.059 0.000 1.149 299 K CB -0.322 32.156 32.500 -0.036 0.000 0.859 299 K HN 0.480 nan 8.250 nan 0.000 0.514 300 N N 0.808 119.450 118.700 -0.096 0.000 2.673 300 N HA 0.197 4.921 4.740 -0.026 0.000 0.265 300 N C 0.593 175.988 175.510 -0.190 0.000 1.709 300 N CA 0.001 52.985 53.050 -0.110 0.000 0.792 300 N CB 0.163 38.600 38.487 -0.084 0.000 1.286 300 N HN -0.065 nan 8.380 nan 0.000 0.506 301 L N -0.529 120.541 121.223 -0.254 0.000 2.017 301 L HA -0.102 4.223 4.340 -0.026 0.000 0.208 301 L C 1.375 177.812 176.870 -0.723 0.000 1.073 301 L CA 1.122 55.642 54.840 -0.533 0.000 0.745 301 L CB -0.054 41.712 42.059 -0.490 0.000 0.894 301 L HN 0.186 nan 8.230 nan 0.000 0.432 302 D N 0.348 120.551 120.400 -0.328 0.000 2.104 302 D HA -0.195 4.429 4.640 -0.026 0.000 0.194 302 D C 2.247 178.506 176.300 -0.067 0.000 0.994 302 D CA 1.672 55.609 54.000 -0.106 0.000 0.830 302 D CB -0.185 40.625 40.800 0.017 0.000 0.959 302 D HN 0.321 nan 8.370 nan 0.000 0.452 303 A N 0.384 123.162 122.820 -0.070 0.000 1.933 303 A HA -0.151 4.154 4.320 -0.026 0.000 0.218 303 A C 2.408 179.974 177.584 -0.030 0.000 1.175 303 A CA 1.874 53.915 52.037 0.007 0.000 0.628 303 A CB -0.470 18.544 19.000 0.024 0.000 0.814 303 A HN 0.175 nan 8.150 nan 0.000 0.444 304 S N -1.019 114.595 115.700 -0.143 0.000 2.368 304 S HA -0.112 4.343 4.470 -0.026 0.000 0.224 304 S C 1.835 176.450 174.600 0.024 0.000 1.029 304 S CA 1.370 59.501 58.200 -0.115 0.000 0.988 304 S CB -0.565 62.525 63.200 -0.183 0.000 0.838 304 S HN 0.640 nan 8.310 nan 0.000 0.462 305 Y N 1.963 122.284 120.300 0.035 0.000 2.128 305 Y HA -0.095 4.440 4.550 -0.025 0.000 0.284 305 Y C 2.739 178.661 175.900 0.036 0.000 1.154 305 Y CA 0.144 58.265 58.100 0.035 0.000 1.149 305 Y CB -1.377 37.102 38.460 0.031 0.000 0.976 305 Y HN 0.265 nan 8.280 nan 0.000 0.505 306 A N -0.440 122.508 122.820 0.213 0.000 1.902 306 A HA -0.206 4.098 4.320 -0.026 0.000 0.217 306 A C 2.201 179.830 177.584 0.075 0.000 1.181 306 A CA 1.408 53.560 52.037 0.192 0.000 0.623 306 A CB -1.376 17.753 19.000 0.215 0.000 0.818 306 A HN 0.428 nan 8.150 nan 0.000 0.443 307 F N 0.683 120.390 119.950 -0.406 0.000 2.126 307 F HA -0.176 4.328 4.527 -0.037 0.000 0.299 307 F C 2.246 177.870 175.800 -0.293 0.000 1.096 307 F CA 1.993 59.504 58.000 -0.816 0.000 1.255 307 F CB -0.265 38.231 39.000 -0.841 0.000 0.997 307 F HN 0.035 nan 8.300 nan 0.000 0.479 308 V N 0.871 120.738 119.914 -0.078 0.000 2.295 308 V HA -0.331 3.774 4.120 -0.026 0.000 0.246 308 V C 2.517 178.557 176.094 -0.091 0.000 1.049 308 V CA 2.313 64.560 62.300 -0.088 0.000 1.024 308 V CB -0.775 31.088 31.823 0.067 0.000 0.648 308 V HN 0.345 nan 8.190 nan 0.000 0.447 309 K N -0.637 119.767 120.400 0.007 0.000 2.032 309 K HA -0.273 4.032 4.320 -0.026 0.000 0.209 309 K C 2.295 178.915 176.600 0.033 0.000 1.048 309 K CA 2.277 58.591 56.287 0.045 0.000 0.927 309 K CB -0.419 32.144 32.500 0.104 0.000 0.712 309 K HN 0.546 nan 8.250 nan 0.000 0.441 310 Y N 1.013 121.270 120.300 -0.072 0.000 2.114 310 Y HA -0.211 4.319 4.550 -0.034 0.000 0.284 310 Y C 2.029 177.824 175.900 -0.176 0.000 1.143 310 Y CA 1.808 59.877 58.100 -0.052 0.000 1.135 310 Y CB -0.188 38.329 38.460 0.095 0.000 0.980 310 Y HN 0.030 nan 8.280 nan 0.000 0.499 311 M N 0.213 119.446 119.600 -0.611 0.000 2.374 311 M HA -0.108 4.357 4.480 -0.026 0.000 0.264 311 M C 1.955 178.049 176.300 -0.344 0.000 1.067 311 M CA 1.720 56.625 55.300 -0.659 0.000 1.103 311 M CB -1.354 30.806 32.600 -0.733 0.000 1.402 311 M HN 0.561 nan 8.290 nan 0.000 0.444 312 S N -1.015 114.555 115.700 -0.215 0.000 2.540 312 S HA 0.096 4.550 4.470 -0.026 0.000 0.218 312 S C 0.811 175.386 174.600 -0.041 0.000 0.977 312 S CA -0.306 57.855 58.200 -0.065 0.000 0.918 312 S CB -0.430 62.780 63.200 0.015 0.000 0.806 312 S HN 0.423 nan 8.310 nan 0.000 0.496 313 S N 1.132 116.764 115.700 -0.114 0.000 2.579 313 S HA 0.619 5.073 4.470 -0.026 0.000 0.275 313 S C 1.503 176.050 174.600 -0.088 0.000 1.345 313 S CA -0.249 57.904 58.200 -0.078 0.000 1.031 313 S CB 0.902 64.061 63.200 -0.067 0.000 0.892 313 S HN 0.543 nan 8.310 nan 0.000 0.529 314 A N 2.263 125.039 122.820 -0.072 0.000 1.917 314 A HA -0.190 4.115 4.320 -0.026 0.000 0.219 314 A C 2.194 179.731 177.584 -0.079 0.000 1.182 314 A CA 2.032 54.023 52.037 -0.078 0.000 0.633 314 A CB -0.982 17.978 19.000 -0.066 0.000 0.819 314 A HN 0.961 nan 8.150 nan 0.000 0.448 315 K N -0.580 119.781 120.400 -0.066 0.000 2.032 315 K HA -0.116 4.188 4.320 -0.026 0.000 0.209 315 K C 1.822 178.366 176.600 -0.094 0.000 1.048 315 K CA 1.779 58.031 56.287 -0.059 0.000 0.927 315 K CB -0.255 32.233 32.500 -0.021 0.000 0.712 315 K HN 0.278 nan 8.250 nan 0.000 0.441 316 V N 1.470 121.289 119.914 -0.158 0.000 2.453 316 V HA -0.197 3.907 4.120 -0.026 0.000 0.247 316 V C 2.283 178.293 176.094 -0.139 0.000 1.048 316 V CA 1.494 63.670 62.300 -0.207 0.000 1.049 316 V CB -0.366 31.201 31.823 -0.426 0.000 0.672 316 V HN 0.394 nan 8.190 nan 0.000 0.457 317 Q N -0.224 119.507 119.800 -0.115 0.000 2.124 317 Q HA -0.300 4.025 4.340 -0.026 0.000 0.202 317 Q C 2.313 178.249 176.000 -0.107 0.000 0.977 317 Q CA 1.951 57.702 55.803 -0.086 0.000 0.850 317 Q CB -0.195 28.499 28.738 -0.073 0.000 0.901 317 Q HN 0.712 nan 8.270 nan 0.000 0.429 318 Q N 0.972 120.707 119.800 -0.109 0.000 2.046 318 Q HA -0.216 4.108 4.340 -0.026 0.000 0.200 318 Q C 2.015 177.961 176.000 -0.089 0.000 0.975 318 Q CA 1.350 57.091 55.803 -0.104 0.000 0.836 318 Q CB 0.084 28.771 28.738 -0.085 0.000 0.896 318 Q HN 0.425 nan 8.270 nan 0.000 0.428 319 Q N -0.452 119.297 119.800 -0.085 0.000 2.096 319 Q HA -0.159 4.166 4.340 -0.026 0.000 0.204 319 Q C 2.081 178.016 176.000 -0.108 0.000 0.982 319 Q CA 1.992 57.746 55.803 -0.081 0.000 0.850 319 Q CB -0.112 28.582 28.738 -0.072 0.000 0.901 319 Q HN 0.419 nan 8.270 nan 0.000 0.422 320 T N 0.413 114.887 114.554 -0.132 0.000 2.684 320 T HA -0.153 4.181 4.350 -0.026 0.000 0.267 320 T C 1.964 176.588 174.700 -0.127 0.000 1.036 320 T CA 1.756 63.749 62.100 -0.179 0.000 1.148 320 T CB -0.458 68.318 68.868 -0.154 0.000 0.863 320 T HN 0.343 nan 8.240 nan 0.000 0.436 321 T N 2.065 116.562 114.554 -0.095 0.000 2.746 321 T HA -0.097 4.238 4.350 -0.026 0.000 0.267 321 T C 1.953 176.621 174.700 -0.054 0.000 1.039 321 T CA 1.252 63.310 62.100 -0.070 0.000 1.142 321 T CB -0.297 68.518 68.868 -0.088 0.000 0.866 321 T HN 0.549 nan 8.240 nan 0.000 0.444 322 E N 0.530 120.694 120.200 -0.059 0.000 2.153 322 E HA -0.086 4.248 4.350 -0.026 0.000 0.194 322 E C 2.263 178.839 176.600 -0.039 0.000 0.988 322 E CA 0.749 57.125 56.400 -0.041 0.000 0.811 322 E CB 0.072 29.749 29.700 -0.039 0.000 0.746 322 E HN 0.291 nan 8.360 nan 0.000 0.466 323 K N -0.275 120.088 120.400 -0.062 0.000 2.323 323 K HA 0.124 4.428 4.320 -0.026 0.000 0.197 323 K C 1.674 178.239 176.600 -0.059 0.000 1.043 323 K CA 0.485 56.734 56.287 -0.063 0.000 0.997 323 K CB 0.736 33.181 32.500 -0.090 0.000 0.807 323 K HN 0.170 nan 8.250 nan 0.000 0.497 324 L N -0.550 120.633 121.223 -0.068 0.000 3.076 324 L HA 0.119 4.444 4.340 -0.026 0.000 0.271 324 L C 0.103 176.959 176.870 -0.023 0.000 1.152 324 L CA -0.002 54.805 54.840 -0.054 0.000 0.996 324 L CB 0.513 42.511 42.059 -0.101 0.000 1.453 324 L HN -0.101 nan 8.230 nan 0.000 0.571 325 S N 1.004 116.694 115.700 -0.018 0.000 3.476 325 S HA -0.152 4.302 4.470 -0.026 0.000 0.309 325 S C 0.372 174.966 174.600 -0.010 0.000 1.222 325 S CA 0.453 58.657 58.200 0.007 0.000 0.922 325 S CB -1.790 61.436 63.200 0.043 0.000 1.023 325 S HN 0.266 nan 8.310 nan 0.000 0.591 326 L N 0.745 121.959 121.223 -0.014 0.000 2.417 326 L HA 0.367 4.692 4.340 -0.026 0.000 0.268 326 L C 0.530 177.409 176.870 0.015 0.000 1.158 326 L CA -0.647 54.198 54.840 0.009 0.000 0.819 326 L CB 0.256 42.353 42.059 0.063 0.000 1.112 326 L HN 0.079 nan 8.230 nan 0.000 0.458 327 L N 4.437 125.688 121.223 0.047 0.000 2.290 327 L HA 0.323 4.647 4.340 -0.026 0.000 0.284 327 L C -1.984 174.937 176.870 0.084 0.000 1.078 327 L CA -1.224 53.673 54.840 0.095 0.000 0.815 327 L CB 0.414 42.582 42.059 0.181 0.000 1.162 327 L HN 0.318 nan 8.230 nan 0.000 0.435 328 P HA 0.109 nan 4.420 nan 0.000 0.269 328 P C 0.443 177.834 177.300 0.152 0.000 1.215 328 P CA -0.209 62.855 63.100 -0.060 0.000 0.780 328 P CB 0.420 31.907 31.700 -0.355 0.000 0.898 329 T N -1.306 113.350 114.554 0.171 0.000 3.057 329 T HA 0.119 4.453 4.350 -0.026 0.000 0.254 329 T C 0.752 175.620 174.700 0.279 0.000 1.094 329 T CA 0.135 62.393 62.100 0.263 0.000 1.088 329 T CB -0.060 68.963 68.868 0.259 0.000 0.934 329 T HN 0.222 nan 8.240 nan 0.000 0.497 330 R N 2.563 123.144 120.500 0.135 0.000 2.267 330 R HA 0.307 4.631 4.340 -0.026 0.000 0.319 330 R C 1.786 178.162 176.300 0.126 0.000 1.067 330 R CA 0.264 56.355 56.100 -0.016 0.000 0.936 330 R CB 0.928 31.142 30.300 -0.145 0.000 1.006 330 R HN 0.434 nan 8.270 nan 0.000 0.452 331 T N -1.203 113.428 114.554 0.129 0.000 2.720 331 T HA -0.246 4.088 4.350 -0.026 0.000 0.268 331 T C 2.049 176.855 174.700 0.176 0.000 1.037 331 T CA 1.760 63.979 62.100 0.199 0.000 1.144 331 T CB -0.277 68.635 68.868 0.073 0.000 0.864 331 T HN 0.593 nan 8.240 nan 0.000 0.444 332 S N 1.396 117.129 115.700 0.055 0.000 2.402 332 S HA -0.111 4.343 4.470 -0.026 0.000 0.233 332 S C 2.029 176.636 174.600 0.011 0.000 1.030 332 S CA 1.213 59.426 58.200 0.022 0.000 1.003 332 S CB -1.177 62.011 63.200 -0.020 0.000 0.813 332 S HN 0.428 nan 8.310 nan 0.000 0.477 333 V N 0.266 120.159 119.914 -0.036 0.000 2.667 333 V HA -0.054 4.051 4.120 -0.026 0.000 0.252 333 V C 2.020 178.008 176.094 -0.176 0.000 1.065 333 V CA 1.299 63.515 62.300 -0.140 0.000 1.083 333 V CB -1.139 30.545 31.823 -0.232 0.000 0.692 333 V HN 0.517 nan 8.190 nan 0.000 0.468 334 Y N 0.071 120.368 120.300 -0.005 0.000 2.497 334 Y HA -0.048 4.487 4.550 -0.024 0.000 0.292 334 Y C 2.403 178.303 175.900 0.000 0.000 1.137 334 Y CA 0.793 58.895 58.100 0.002 0.000 1.285 334 Y CB 0.015 38.477 38.460 0.003 0.000 0.991 334 Y HN 0.252 nan 8.280 nan 0.000 0.556 335 E N -0.365 119.902 120.200 0.112 0.000 2.474 335 E HA 0.065 4.400 4.350 -0.026 0.000 0.194 335 E C 0.092 176.710 176.600 0.031 0.000 1.041 335 E CA 0.141 56.580 56.400 0.065 0.000 0.874 335 E CB 0.154 29.883 29.700 0.049 0.000 0.914 335 E HN 0.036 nan 8.360 nan 0.000 0.498 336 V N 3.564 123.483 119.914 0.010 0.000 2.479 336 V HA -0.003 4.101 4.120 -0.026 0.000 0.281 336 V C -1.400 174.696 176.094 0.003 0.000 1.031 336 V CA -0.752 61.544 62.300 -0.006 0.000 1.038 336 V CB 0.964 32.768 31.823 -0.031 0.000 0.981 336 V HN -0.012 nan 8.190 nan 0.000 0.478 337 P HA -0.221 nan 4.420 nan 0.000 0.216 337 P C 1.969 179.277 177.300 0.012 0.000 1.154 337 P CA 1.837 64.946 63.100 0.014 0.000 0.865 337 P CB 0.162 31.869 31.700 0.011 0.000 0.789 338 S N -1.299 114.402 115.700 0.002 0.000 2.400 338 S HA -0.129 4.325 4.470 -0.026 0.000 0.232 338 S C 1.782 176.381 174.600 -0.003 0.000 1.025 338 S CA 1.638 59.837 58.200 -0.002 0.000 0.993 338 S CB -1.002 62.191 63.200 -0.011 0.000 0.808 338 S HN -0.080 nan 8.310 nan 0.000 0.478 339 V N 1.577 121.481 119.914 -0.015 0.000 2.500 339 V HA 0.182 4.287 4.120 -0.026 0.000 0.243 339 V C 2.977 179.093 176.094 0.038 0.000 1.039 339 V CA 1.214 63.499 62.300 -0.025 0.000 1.053 339 V CB -1.273 30.481 31.823 -0.115 0.000 0.695 339 V HN 0.582 nan 8.190 nan 0.000 0.463 340 A N -0.022 122.830 122.820 0.054 0.000 2.019 340 A HA -0.202 4.102 4.320 -0.026 0.000 0.219 340 A C 1.671 179.299 177.584 0.074 0.000 1.164 340 A CA 1.882 53.972 52.037 0.089 0.000 0.644 340 A CB -0.394 18.650 19.000 0.073 0.000 0.805 340 A HN 0.559 nan 8.150 nan 0.000 0.449 341 D N -0.876 119.557 120.400 0.054 0.000 2.349 341 D HA 0.049 4.673 4.640 -0.026 0.000 0.214 341 D C 0.188 176.522 176.300 0.057 0.000 1.063 341 D CA -0.094 53.936 54.000 0.050 0.000 0.847 341 D CB -0.459 40.363 40.800 0.036 0.000 0.933 341 D HN 0.586 nan 8.370 nan 0.000 0.513 342 N N 1.481 120.221 118.700 0.066 0.000 2.442 342 N HA -0.039 4.686 4.740 -0.026 0.000 0.265 342 N C 1.194 176.767 175.510 0.105 0.000 1.138 342 N CA -0.097 52.999 53.050 0.076 0.000 0.956 342 N CB 1.041 39.570 38.487 0.071 0.000 1.067 342 N HN -0.203 nan 8.380 nan 0.000 0.474 343 E N 3.326 123.587 120.200 0.102 0.000 2.107 343 E HA -0.131 4.204 4.350 -0.026 0.000 0.191 343 E C 1.413 178.115 176.600 0.169 0.000 0.982 343 E CA 1.030 57.499 56.400 0.115 0.000 0.809 343 E CB -0.025 29.727 29.700 0.086 0.000 0.756 343 E HN 0.774 nan 8.360 nan 0.000 0.459 344 M N 0.458 120.174 119.600 0.195 0.000 2.117 344 M HA -0.110 4.355 4.480 -0.026 0.000 0.262 344 M C 2.458 179.011 176.300 0.422 0.000 1.065 344 M CA 0.900 56.394 55.300 0.322 0.000 1.114 344 M CB -0.857 31.931 32.600 0.313 0.000 1.361 344 M HN -0.047 nan 8.290 nan 0.000 0.408 345 V N 0.388 120.474 119.914 0.288 0.000 2.343 345 V HA -0.278 3.826 4.120 -0.026 0.000 0.247 345 V C 2.325 178.557 176.094 0.232 0.000 1.051 345 V CA 1.631 64.095 62.300 0.274 0.000 1.036 345 V CB -0.735 31.209 31.823 0.202 0.000 0.654 345 V HN 0.465 nan 8.190 nan 0.000 0.451 346 K N -0.841 119.667 120.400 0.181 0.000 2.152 346 K HA -0.202 4.102 4.320 -0.026 0.000 0.206 346 K C 2.042 178.694 176.600 0.087 0.000 1.048 346 K CA 1.899 58.259 56.287 0.121 0.000 0.933 346 K CB -0.284 32.279 32.500 0.103 0.000 0.721 346 K HN 0.518 nan 8.250 nan 0.000 0.447 347 F N 0.206 120.164 119.950 0.012 0.000 2.118 347 F HA -0.061 4.449 4.527 -0.027 0.000 0.293 347 F C 1.722 177.451 175.800 -0.119 0.000 1.102 347 F CA 1.118 59.055 58.000 -0.106 0.000 1.247 347 F CB -0.280 38.575 39.000 -0.241 0.000 1.017 347 F HN -0.158 nan 8.300 nan 0.000 0.475 348 F N 1.035 120.858 119.950 -0.212 0.000 2.234 348 F HA -0.052 4.461 4.527 -0.022 0.000 0.299 348 F C 2.352 177.994 175.800 -0.263 0.000 1.087 348 F CA 1.502 59.325 58.000 -0.294 0.000 1.340 348 F CB -0.624 38.401 39.000 0.042 0.000 1.031 348 F HN -0.042 nan 8.300 nan 0.000 0.500 349 K N 0.889 121.300 120.400 0.018 0.000 2.002 349 K HA -0.111 4.193 4.320 -0.026 0.000 0.209 349 K C -0.905 175.592 176.600 -0.172 0.000 1.048 349 K CA 1.600 57.851 56.287 -0.059 0.000 0.930 349 K CB -1.637 30.796 32.500 -0.112 0.000 0.714 349 K HN 0.030 nan 8.250 nan 0.000 0.438 350 P HA -0.099 nan 4.420 nan 0.000 0.216 350 P C 0.803 177.950 177.300 -0.255 0.000 1.150 350 P CA 1.856 64.820 63.100 -0.228 0.000 0.837 350 P CB -0.144 31.419 31.700 -0.229 0.000 0.786 351 A N -0.653 121.930 122.820 -0.395 0.000 1.898 351 A HA -0.135 4.170 4.320 -0.026 0.000 0.216 351 A C 2.346 179.846 177.584 -0.140 0.000 1.181 351 A CA 1.589 53.419 52.037 -0.345 0.000 0.620 351 A CB -1.659 16.976 19.000 -0.609 0.000 0.819 351 A HN 0.029 nan 8.150 nan 0.000 0.442 352 V N 0.721 120.593 119.914 -0.070 0.000 2.343 352 V HA -0.246 3.858 4.120 -0.026 0.000 0.247 352 V C 2.117 178.191 176.094 -0.033 0.000 1.051 352 V CA 2.316 64.618 62.300 0.004 0.000 1.036 352 V CB -0.814 31.043 31.823 0.057 0.000 0.654 352 V HN 0.499 nan 8.190 nan 0.000 0.451 353 D N -0.197 120.154 120.400 -0.081 0.000 2.149 353 D HA -0.148 4.477 4.640 -0.026 0.000 0.198 353 D C 2.144 178.402 176.300 -0.070 0.000 0.990 353 D CA 1.051 55.003 54.000 -0.080 0.000 0.839 353 D CB -0.166 40.569 40.800 -0.109 0.000 0.948 353 D HN 0.268 nan 8.370 nan 0.000 0.460 354 K N 0.334 120.682 120.400 -0.087 0.000 2.426 354 K HA 0.204 4.509 4.320 -0.026 0.000 0.193 354 K C 0.435 176.979 176.600 -0.093 0.000 1.028 354 K CA -0.097 56.135 56.287 -0.091 0.000 1.047 354 K CB 0.164 32.600 32.500 -0.107 0.000 0.821 354 K HN 0.032 nan 8.250 nan 0.000 0.513 355 A N 1.306 124.089 122.820 -0.062 0.000 2.483 355 A HA 0.160 4.465 4.320 -0.026 0.000 0.238 355 A C 0.245 177.778 177.584 -0.085 0.000 1.070 355 A CA -0.218 51.788 52.037 -0.053 0.000 0.770 355 A CB 0.315 19.331 19.000 0.027 0.000 1.008 355 A HN -0.027 nan 8.150 nan 0.000 0.497 356 V N 2.896 122.707 119.914 -0.172 0.000 2.508 356 V HA 0.121 4.225 4.120 -0.026 0.000 0.281 356 V C 0.711 176.757 176.094 -0.080 0.000 1.041 356 V CA -0.043 62.109 62.300 -0.246 0.000 1.016 356 V CB 0.540 31.950 31.823 -0.689 0.000 0.984 356 V HN 1.022 nan 8.190 nan 0.000 0.478 357 E N 4.313 124.474 120.200 -0.064 0.000 2.345 357 E HA 0.483 4.818 4.350 -0.026 0.000 0.259 357 E C 0.186 176.667 176.600 -0.198 0.000 1.117 357 E CA -0.675 55.692 56.400 -0.055 0.000 0.913 357 E CB 0.858 30.578 29.700 0.034 0.000 1.057 357 E HN 0.774 nan 8.360 nan 0.000 0.432 358 R N 1.633 121.838 120.500 -0.492 0.000 2.919 358 R HA 0.572 4.896 4.340 -0.026 0.000 0.260 358 R C -2.615 173.207 176.300 -0.796 0.000 1.067 358 R CA -2.124 53.651 56.100 -0.541 0.000 1.003 358 R CB 0.905 30.901 30.300 -0.506 0.000 1.192 358 R HN 0.249 nan 8.270 nan 0.000 0.488 359 P HA -0.010 nan 4.420 nan 0.000 0.271 359 P C -1.029 176.045 177.300 -0.378 0.000 1.226 359 P CA -0.038 62.863 63.100 -0.331 0.000 0.765 359 P CB 0.171 31.800 31.700 -0.118 0.000 0.835 360 W N 5.618 126.955 121.300 0.061 0.000 1.518 360 W HA 0.299 4.944 4.660 -0.025 0.000 0.426 360 W C 0.761 177.338 176.519 0.096 0.000 0.675 360 W CA -0.710 56.674 57.345 0.065 0.000 1.936 360 W CB -0.488 29.011 29.460 0.064 0.000 1.749 360 W HN 0.252 nan 8.180 nan 0.000 0.247 361 I N -1.539 119.160 120.570 0.215 0.000 2.863 361 I HA 0.750 4.904 4.170 -0.026 0.000 0.311 361 I C 1.271 177.472 176.117 0.139 0.000 1.026 361 I CA -0.996 60.414 61.300 0.183 0.000 1.077 361 I CB 1.570 39.630 38.000 0.102 0.000 1.262 361 I HN 0.085 nan 8.210 nan 0.000 0.461 362 A N 2.271 125.173 122.820 0.137 0.000 1.986 362 A HA -0.154 4.151 4.320 -0.026 0.000 0.220 362 A C 1.616 179.203 177.584 0.004 0.000 1.171 362 A CA 1.890 53.949 52.037 0.037 0.000 0.640 362 A CB -0.837 18.189 19.000 0.042 0.000 0.811 362 A HN 0.893 nan 8.150 nan 0.000 0.451 363 E N -0.496 119.703 120.200 -0.002 0.000 2.465 363 E HA 0.247 4.581 4.350 -0.026 0.000 0.195 363 E C 1.642 178.196 176.600 -0.076 0.000 1.028 363 E CA 0.403 56.776 56.400 -0.044 0.000 0.899 363 E CB -0.168 29.486 29.700 -0.075 0.000 1.032 363 E HN 0.479 nan 8.360 nan 0.000 0.468 364 G N 2.382 111.160 108.800 -0.037 0.000 2.418 364 G HA2 -0.337 3.607 3.960 -0.026 0.000 0.217 364 G HA3 -0.337 3.607 3.960 -0.026 0.000 0.217 364 G C 1.495 176.430 174.900 0.058 0.000 1.158 364 G CA 1.046 46.118 45.100 -0.046 0.000 0.771 364 G HN 0.433 nan 8.290 nan 0.000 0.545 365 N N 1.745 120.521 118.700 0.126 0.000 2.205 365 N HA -0.050 4.675 4.740 -0.026 0.000 0.186 365 N C 2.069 177.717 175.510 0.230 0.000 1.015 365 N CA 1.450 54.638 53.050 0.229 0.000 0.862 365 N CB -0.489 38.098 38.487 0.166 0.000 0.986 365 N HN 0.278 nan 8.380 nan 0.000 0.429 366 A N 0.530 123.403 122.820 0.088 0.000 2.238 366 A HA 0.248 4.552 4.320 -0.026 0.000 0.208 366 A C 2.221 179.810 177.584 0.008 0.000 1.177 366 A CA -0.206 51.867 52.037 0.060 0.000 0.804 366 A CB -0.447 18.559 19.000 0.011 0.000 0.823 366 A HN 0.264 nan 8.150 nan 0.000 0.482 367 L N -1.976 119.178 121.223 -0.115 0.000 2.376 367 L HA -0.038 4.287 4.340 -0.026 0.000 0.219 367 L C 1.787 178.567 176.870 -0.150 0.000 1.133 367 L CA 0.679 55.301 54.840 -0.363 0.000 0.816 367 L CB -0.361 41.257 42.059 -0.736 0.000 0.933 367 L HN 0.426 nan 8.230 nan 0.000 0.449 368 F N -0.122 119.911 119.950 0.138 0.000 2.387 368 F HA -0.079 4.434 4.527 -0.023 0.000 0.294 368 F C 2.536 178.441 175.800 0.175 0.000 1.093 368 F CA 0.742 58.859 58.000 0.195 0.000 1.420 368 F CB -0.136 38.984 39.000 0.200 0.000 1.086 368 F HN 0.003 nan 8.300 nan 0.000 0.531 369 E N 1.065 121.432 120.200 0.279 0.000 2.085 369 E HA -0.163 4.171 4.350 -0.026 0.000 0.194 369 E C -0.705 175.983 176.600 0.146 0.000 0.994 369 E CA 1.602 58.116 56.400 0.190 0.000 0.801 369 E CB -1.305 28.475 29.700 0.133 0.000 0.743 369 E HN 0.132 nan 8.360 nan 0.000 0.453 370 P HA -0.117 nan 4.420 nan 0.000 0.215 370 P C 1.153 178.474 177.300 0.036 0.000 1.153 370 P CA 1.354 64.502 63.100 0.080 0.000 0.853 370 P CB -0.033 31.732 31.700 0.109 0.000 0.788 371 I N -0.923 119.692 120.570 0.074 0.000 2.208 371 I HA -0.265 3.890 4.170 -0.026 0.000 0.245 371 I C 2.706 178.859 176.117 0.060 0.000 1.097 371 I CA 1.392 62.703 61.300 0.018 0.000 1.363 371 I CB -0.427 37.608 38.000 0.059 0.000 1.051 371 I HN -0.121 nan 8.210 nan 0.000 0.413 372 R N 1.345 121.927 120.500 0.137 0.000 2.083 372 R HA -0.181 4.144 4.340 -0.026 0.000 0.237 372 R C 2.343 178.687 176.300 0.073 0.000 1.137 372 R CA 1.581 57.766 56.100 0.141 0.000 0.951 372 R CB -0.240 30.160 30.300 0.168 0.000 0.851 372 R HN 0.323 nan 8.270 nan 0.000 0.434 373 L N 0.532 121.781 121.223 0.042 0.000 2.017 373 L HA -0.202 4.122 4.340 -0.026 0.000 0.208 373 L C 2.712 179.553 176.870 -0.048 0.000 1.073 373 L CA 1.119 55.961 54.840 0.003 0.000 0.745 373 L CB -0.545 41.511 42.059 -0.004 0.000 0.894 373 L HN 0.259 nan 8.230 nan 0.000 0.432 374 Q N -0.576 119.166 119.800 -0.096 0.000 2.123 374 Q HA -0.191 4.133 4.340 -0.026 0.000 0.199 374 Q C 2.132 177.987 176.000 -0.241 0.000 0.966 374 Q CA 1.504 57.162 55.803 -0.240 0.000 0.845 374 Q CB -0.364 28.142 28.738 -0.387 0.000 0.907 374 Q HN 0.531 nan 8.270 nan 0.000 0.439 375 M N 0.245 119.818 119.600 -0.045 0.000 2.117 375 M HA -0.127 4.337 4.480 -0.026 0.000 0.262 375 M C 2.006 178.329 176.300 0.038 0.000 1.065 375 M CA 1.665 57.020 55.300 0.092 0.000 1.114 375 M CB -0.090 32.599 32.600 0.149 0.000 1.361 375 M HN 0.171 nan 8.290 nan 0.000 0.408 376 A N 0.858 123.692 122.820 0.023 0.000 1.883 376 A HA -0.199 4.106 4.320 -0.026 0.000 0.217 376 A C 1.730 179.305 177.584 -0.015 0.000 1.186 376 A CA 2.119 54.166 52.037 0.017 0.000 0.624 376 A CB -0.978 18.035 19.000 0.022 0.000 0.822 376 A HN 0.633 nan 8.150 nan 0.000 0.444 377 N N -0.060 118.610 118.700 -0.050 0.000 2.331 377 N HA -0.073 4.652 4.740 -0.026 0.000 0.180 377 N C 1.609 177.071 175.510 -0.080 0.000 1.019 377 N CA 1.310 54.320 53.050 -0.067 0.000 0.881 377 N CB -0.404 38.029 38.487 -0.089 0.000 0.972 377 N HN 0.281 nan 8.380 nan 0.000 0.435 378 V N 1.383 121.235 119.914 -0.103 0.000 2.307 378 V HA -0.114 3.991 4.120 -0.026 0.000 0.245 378 V C 2.312 178.391 176.094 -0.024 0.000 1.045 378 V CA 1.063 63.314 62.300 -0.082 0.000 1.024 378 V CB -0.415 31.359 31.823 -0.082 0.000 0.651 378 V HN 0.211 nan 8.190 nan 0.000 0.449 379 L N 0.805 122.026 121.223 -0.003 0.000 2.131 379 L HA -0.129 4.195 4.340 -0.026 0.000 0.210 379 L C 2.490 179.355 176.870 -0.008 0.000 1.092 379 L CA 1.796 56.637 54.840 0.001 0.000 0.759 379 L CB -0.552 41.514 42.059 0.010 0.000 0.903 379 L HN 0.547 nan 8.230 nan 0.000 0.435 380 S N -1.119 114.573 115.700 -0.012 0.000 2.528 380 S HA 0.137 4.592 4.470 -0.026 0.000 0.219 380 S C 1.558 176.148 174.600 -0.016 0.000 0.985 380 S CA 0.391 58.584 58.200 -0.012 0.000 0.914 380 S CB 0.470 63.664 63.200 -0.010 0.000 0.776 380 S HN 0.519 nan 8.310 nan 0.000 0.526 381 G N 1.229 110.016 108.800 -0.022 0.000 2.157 381 G HA2 -0.230 3.715 3.960 -0.026 0.000 0.248 381 G HA3 -0.230 3.715 3.960 -0.026 0.000 0.248 381 G C 0.645 175.527 174.900 -0.030 0.000 0.979 381 G CA 0.352 45.437 45.100 -0.024 0.000 0.650 381 G HN 0.469 nan 8.290 nan 0.000 0.529 382 E N -0.018 120.160 120.200 -0.036 0.000 2.285 382 E HA 0.050 4.384 4.350 -0.026 0.000 0.194 382 E C 0.761 177.329 176.600 -0.054 0.000 0.997 382 E CA 1.302 57.678 56.400 -0.040 0.000 0.845 382 E CB 0.161 29.839 29.700 -0.037 0.000 0.782 382 E HN 0.504 nan 8.360 nan 0.000 0.491 383 T N 0.769 115.279 114.554 -0.074 0.000 2.881 383 T HA 0.224 4.559 4.350 -0.026 0.000 0.290 383 T C -0.252 174.386 174.700 -0.104 0.000 1.000 383 T CA -0.679 61.361 62.100 -0.101 0.000 0.978 383 T CB 2.023 70.803 68.868 -0.147 0.000 0.997 383 T HN 0.040 nan 8.240 nan 0.000 0.443 384 S N 3.226 118.874 115.700 -0.088 0.000 2.585 384 S HA 0.232 4.686 4.470 -0.026 0.000 0.273 384 S C -1.756 172.784 174.600 -0.100 0.000 1.339 384 S CA -0.902 57.257 58.200 -0.070 0.000 1.028 384 S CB 0.655 63.828 63.200 -0.044 0.000 0.906 384 S HN 0.319 nan 8.310 nan 0.000 0.528 385 P HA -0.149 nan 4.420 nan 0.000 0.216 385 P C 0.940 178.242 177.300 0.004 0.000 1.154 385 P CA 1.605 64.710 63.100 0.007 0.000 0.865 385 P CB -0.049 31.711 31.700 0.100 0.000 0.789 386 D N -0.874 119.526 120.400 -0.001 0.000 2.084 386 D HA -0.190 4.434 4.640 -0.026 0.000 0.194 386 D C 2.016 178.296 176.300 -0.034 0.000 0.990 386 D CA 1.088 55.090 54.000 0.003 0.000 0.826 386 D CB -0.413 40.388 40.800 0.001 0.000 0.971 386 D HN 0.145 nan 8.370 nan 0.000 0.453 387 E N -0.514 119.645 120.200 -0.069 0.000 2.110 387 E HA -0.191 4.144 4.350 -0.026 0.000 0.193 387 E C 1.970 178.478 176.600 -0.154 0.000 0.988 387 E CA 0.901 57.246 56.400 -0.092 0.000 0.804 387 E CB -0.131 29.515 29.700 -0.090 0.000 0.745 387 E HN 0.310 nan 8.360 nan 0.000 0.458 388 A N 1.297 123.958 122.820 -0.265 0.000 1.902 388 A HA -0.130 4.175 4.320 -0.026 0.000 0.217 388 A C 2.389 179.767 177.584 -0.343 0.000 1.181 388 A CA 1.891 53.624 52.037 -0.506 0.000 0.623 388 A CB -0.727 17.631 19.000 -1.070 0.000 0.818 388 A HN 0.397 nan 8.150 nan 0.000 0.443 389 A N -0.157 122.611 122.820 -0.086 0.000 1.877 389 A HA 0.152 4.457 4.320 -0.026 0.000 0.216 389 A C 2.530 180.114 177.584 0.000 0.000 1.186 389 A CA 2.201 54.313 52.037 0.125 0.000 0.620 389 A CB -1.079 18.033 19.000 0.187 0.000 0.822 389 A HN 1.077 nan 8.150 nan 0.000 0.443 390 A N 0.221 123.024 122.820 -0.030 0.000 1.902 390 A HA -0.201 4.103 4.320 -0.026 0.000 0.217 390 A C 1.918 179.463 177.584 -0.066 0.000 1.181 390 A CA 1.850 53.864 52.037 -0.038 0.000 0.623 390 A CB -0.670 18.312 19.000 -0.031 0.000 0.818 390 A HN 0.539 nan 8.150 nan 0.000 0.443 391 N N -0.068 118.576 118.700 -0.093 0.000 2.104 391 N HA -0.110 4.615 4.740 -0.026 0.000 0.190 391 N C 1.740 177.174 175.510 -0.126 0.000 1.024 391 N CA 1.970 54.959 53.050 -0.102 0.000 0.853 391 N CB -0.872 37.540 38.487 -0.124 0.000 1.008 391 N HN 0.532 nan 8.380 nan 0.000 0.424 392 T N -0.144 114.311 114.554 -0.165 0.000 2.708 392 T HA -0.066 4.268 4.350 -0.026 0.000 0.266 392 T C 1.960 176.405 174.700 -0.426 0.000 1.037 392 T CA 1.433 63.361 62.100 -0.287 0.000 1.146 392 T CB -0.809 67.903 68.868 -0.259 0.000 0.865 392 T HN 0.377 nan 8.240 nan 0.000 0.435 393 G N 1.792 110.431 108.800 -0.268 0.000 2.446 393 G HA2 -0.261 3.683 3.960 -0.026 0.000 0.217 393 G HA3 -0.261 3.683 3.960 -0.026 0.000 0.217 393 G C 1.309 176.169 174.900 -0.065 0.000 1.168 393 G CA 1.086 46.085 45.100 -0.169 0.000 0.771 393 G HN 0.371 nan 8.290 nan 0.000 0.551 394 D N 0.970 121.339 120.400 -0.053 0.000 2.123 394 D HA -0.060 4.564 4.640 -0.026 0.000 0.196 394 D C 2.816 179.126 176.300 0.016 0.000 0.992 394 D CA 1.331 55.325 54.000 -0.010 0.000 0.833 394 D CB -0.509 40.280 40.800 -0.019 0.000 0.954 394 D HN 0.314 nan 8.370 nan 0.000 0.455 395 A N 0.192 123.011 122.820 -0.001 0.000 1.902 395 A HA -0.202 4.103 4.320 -0.026 0.000 0.217 395 A C 2.018 179.716 177.584 0.191 0.000 1.181 395 A CA 1.008 53.086 52.037 0.067 0.000 0.623 395 A CB -0.915 18.117 19.000 0.054 0.000 0.818 395 A HN 0.183 nan 8.150 nan 0.000 0.443 396 Y N 0.086 120.363 120.300 -0.038 0.000 2.181 396 Y HA -0.143 4.392 4.550 -0.026 0.000 0.288 396 Y C 2.571 178.437 175.900 -0.056 0.000 1.146 396 Y CA 1.218 59.276 58.100 -0.070 0.000 1.164 396 Y CB -0.777 37.632 38.460 -0.086 0.000 0.982 396 Y HN 0.312 nan 8.280 nan 0.000 0.515 397 R N -0.018 120.575 120.500 0.156 0.000 2.120 397 R HA -0.127 4.197 4.340 -0.026 0.000 0.234 397 R C 2.231 178.576 176.300 0.075 0.000 1.123 397 R CA 1.022 57.185 56.100 0.105 0.000 0.975 397 R CB -0.149 30.206 30.300 0.090 0.000 0.866 397 R HN 0.275 nan 8.270 nan 0.000 0.446 398 K N 0.336 120.776 120.400 0.066 0.000 2.103 398 K HA -0.092 4.212 4.320 -0.026 0.000 0.204 398 K C 1.935 178.556 176.600 0.034 0.000 1.052 398 K CA 0.935 57.250 56.287 0.047 0.000 0.945 398 K CB 0.018 32.543 32.500 0.042 0.000 0.722 398 K HN 0.042 nan 8.250 nan 0.000 0.443 399 L N 0.426 121.666 121.223 0.027 0.000 2.109 399 L HA -0.049 4.276 4.340 -0.026 0.000 0.207 399 L C 0.801 177.650 176.870 -0.036 0.000 1.086 399 L CA 1.129 55.960 54.840 -0.015 0.000 0.760 399 L CB 0.058 42.082 42.059 -0.059 0.000 0.910 399 L HN 0.029 nan 8.230 nan 0.000 0.437 400 L N 0.068 121.267 121.223 -0.040 0.000 2.435 400 L HA 0.228 4.553 4.340 -0.026 0.000 0.253 400 L C 0.920 177.855 176.870 0.107 0.000 1.087 400 L CA -0.470 54.352 54.840 -0.030 0.000 0.950 400 L CB 0.688 42.565 42.059 -0.303 0.000 1.304 400 L HN -0.046 nan 8.230 nan 0.000 0.453 401 K N 0.384 120.840 120.400 0.093 0.000 2.211 401 K HA -0.093 4.211 4.320 -0.026 0.000 0.204 401 K C 0.526 177.192 176.600 0.111 0.000 1.047 401 K CA 1.124 57.465 56.287 0.090 0.000 0.935 401 K CB 0.163 32.700 32.500 0.061 0.000 0.728 401 K HN 0.529 nan 8.250 nan 0.000 0.452 402 D N -0.513 119.980 120.400 0.155 0.000 2.358 402 D HA 0.042 4.666 4.640 -0.026 0.000 0.224 402 D C -0.347 176.010 176.300 0.095 0.000 1.123 402 D CA 0.034 54.098 54.000 0.106 0.000 0.833 402 D CB 0.076 40.913 40.800 0.062 0.000 0.946 402 D HN 0.131 nan 8.370 nan 0.000 0.505 403 Y N 0.839 121.147 120.300 0.013 0.000 2.420 403 Y HA 0.416 4.951 4.550 -0.025 0.000 0.334 403 Y C 1.128 177.043 175.900 0.025 0.000 1.094 403 Y CA -0.681 57.430 58.100 0.018 0.000 1.126 403 Y CB 1.172 39.644 38.460 0.021 0.000 1.217 403 Y HN -0.248 nan 8.280 nan 0.000 0.462 404 K N 0.000 120.477 120.400 0.128 0.000 2.780 404 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 404 K CA 0.000 56.343 56.287 0.094 0.000 0.838 404 K CB 0.000 32.525 32.500 0.042 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543