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 2ewn_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNTVPLKLIA LLANGEFHSG EQLGETLGMS RAAINKHIQT LRDWGVDVFT DATA SEQUENCE VPGKGYSLPE PIQLLNAKQI LGQLDGGSVA VLPVIDSTNQ YLLDRIGELK DATA SEQUENCE SGDACIAEYQ QAGRGRRGRK WFSPFGANLY LSMFWRLEQG PAAAIGLSLV DATA SEQUENCE IGIVMAEVLR KLGADKVRVK WPNDLYLQDR KLAGILVELT GKTGDAAQIV DATA SEQUENCE IGAGINMAMR RVEESVVNQG WITLQEAGIN LDRNTLAAML IRELRAALEL DATA SEQUENCE FEQEGLAPYL SRWEKLDNFI NRPVKLIIGD KEIFGISRGI DKQGALLLEQ DATA SEQUENCE DGIIKPWMGG EISLRSAE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.357 176.300 0.096 0.000 2.045 3 D CA 0.000 54.048 54.000 0.080 0.000 0.868 3 D CB 0.000 40.830 40.800 0.050 0.000 0.688 4 N N 1.234 120.000 118.700 0.111 0.000 2.390 4 N HA 0.156 4.897 4.740 0.002 0.000 0.259 4 N C 0.502 176.047 175.510 0.057 0.000 1.395 4 N CA -0.322 52.798 53.050 0.117 0.000 0.852 4 N CB 0.712 39.430 38.487 0.385 0.000 1.371 4 N HN 0.286 nan 8.380 nan 0.000 0.491 5 T N -0.284 114.277 114.554 0.012 0.000 2.685 5 T HA -0.212 4.139 4.350 0.002 0.000 0.268 5 T C 1.889 176.552 174.700 -0.062 0.000 1.034 5 T CA 2.196 64.291 62.100 -0.008 0.000 1.149 5 T CB -0.304 68.552 68.868 -0.020 0.000 0.860 5 T HN 0.258 nan 8.240 nan 0.000 0.449 6 V N 0.995 120.814 119.914 -0.160 0.000 2.255 6 V HA -0.038 4.083 4.120 0.002 0.000 0.243 6 V C -0.444 175.445 176.094 -0.341 0.000 1.038 6 V CA 1.035 63.157 62.300 -0.297 0.000 1.008 6 V CB -2.273 29.227 31.823 -0.538 0.000 0.645 6 V HN 0.282 nan 8.190 nan 0.000 0.449 7 P HA -0.124 nan 4.420 nan 0.000 0.218 7 P C 1.912 179.072 177.300 -0.234 0.000 1.146 7 P CA 1.465 64.332 63.100 -0.390 0.000 0.813 7 P CB -0.124 31.240 31.700 -0.560 0.000 0.778 8 L N -1.058 120.123 121.223 -0.071 0.000 2.095 8 L HA -0.099 4.242 4.340 0.002 0.000 0.204 8 L C 2.319 179.161 176.870 -0.047 0.000 1.080 8 L CA 1.418 56.268 54.840 0.017 0.000 0.759 8 L CB -0.658 41.469 42.059 0.114 0.000 0.914 8 L HN -0.075 nan 8.230 nan 0.000 0.439 9 K N -0.069 120.286 120.400 -0.075 0.000 2.063 9 K HA -0.226 4.095 4.320 0.002 0.000 0.208 9 K C 2.021 178.552 176.600 -0.116 0.000 1.048 9 K CA 1.232 57.472 56.287 -0.078 0.000 0.928 9 K CB -0.249 32.201 32.500 -0.082 0.000 0.713 9 K HN 0.051 nan 8.250 nan 0.000 0.442 10 L N 1.161 122.287 121.223 -0.161 0.000 2.017 10 L HA -0.134 4.207 4.340 0.002 0.000 0.208 10 L C 2.044 178.781 176.870 -0.222 0.000 1.073 10 L CA 1.413 56.133 54.840 -0.200 0.000 0.745 10 L CB -0.396 41.526 42.059 -0.228 0.000 0.894 10 L HN 0.104 nan 8.230 nan 0.000 0.432 11 I N -0.653 119.785 120.570 -0.220 0.000 2.676 11 I HA -0.087 4.085 4.170 0.002 0.000 0.259 11 I C 2.297 178.336 176.117 -0.129 0.000 1.194 11 I CA 1.216 62.384 61.300 -0.220 0.000 1.473 11 I CB -0.401 37.394 38.000 -0.342 0.000 1.096 11 I HN 0.245 nan 8.210 nan 0.000 0.443 12 A N 0.126 122.892 122.820 -0.090 0.000 1.930 12 A HA -0.116 4.205 4.320 0.002 0.000 0.217 12 A C 2.248 179.777 177.584 -0.092 0.000 1.175 12 A CA 1.554 53.563 52.037 -0.048 0.000 0.627 12 A CB -0.810 18.174 19.000 -0.026 0.000 0.815 12 A HN 0.476 nan 8.150 nan 0.000 0.443 13 L N -0.731 120.393 121.223 -0.165 0.000 2.156 13 L HA -0.038 4.303 4.340 0.002 0.000 0.208 13 L C 2.289 178.891 176.870 -0.448 0.000 1.095 13 L CA 0.629 55.301 54.840 -0.280 0.000 0.770 13 L CB -0.221 41.645 42.059 -0.321 0.000 0.914 13 L HN 0.356 nan 8.230 nan 0.000 0.439 14 L N -0.888 120.129 121.223 -0.345 0.000 2.341 14 L HA -0.011 4.330 4.340 0.002 0.000 0.214 14 L C 2.747 179.547 176.870 -0.118 0.000 1.115 14 L CA 0.609 55.288 54.840 -0.268 0.000 0.820 14 L CB -0.687 41.242 42.059 -0.216 0.000 0.944 14 L HN 0.203 nan 8.230 nan 0.000 0.452 15 A N 1.842 124.612 122.820 -0.084 0.000 2.093 15 A HA -0.279 4.042 4.320 0.002 0.000 0.222 15 A C 1.837 179.421 177.584 0.000 0.000 1.162 15 A CA 2.309 54.335 52.037 -0.019 0.000 0.655 15 A CB -1.084 17.922 19.000 0.011 0.000 0.805 15 A HN 0.798 nan 8.150 nan 0.000 0.461 16 N N -2.467 116.239 118.700 0.010 0.000 2.494 16 N HA 0.271 5.012 4.740 0.002 0.000 0.182 16 N C 1.119 176.634 175.510 0.007 0.000 1.076 16 N CA 0.910 53.976 53.050 0.027 0.000 0.908 16 N CB -0.097 38.424 38.487 0.057 0.000 0.967 16 N HN 0.635 nan 8.380 nan 0.000 0.449 17 G N -0.324 108.465 108.800 -0.018 0.000 2.176 17 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 17 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 17 G C -0.254 174.539 174.900 -0.179 0.000 0.979 17 G CA -0.055 44.992 45.100 -0.089 0.000 0.641 17 G HN 0.353 nan 8.290 nan 0.000 0.530 18 E N -0.384 119.773 120.200 -0.072 0.000 2.349 18 E HA 0.527 4.878 4.350 0.002 0.000 0.262 18 E C 0.232 176.741 176.600 -0.153 0.000 1.088 18 E CA -0.603 55.730 56.400 -0.112 0.000 0.899 18 E CB 0.380 30.049 29.700 -0.052 0.000 1.044 18 E HN 0.179 nan 8.360 nan 0.000 0.420 19 F N 1.281 121.187 119.950 -0.073 0.000 2.443 19 F HA 0.092 4.620 4.527 0.002 0.000 0.353 19 F C 1.040 176.735 175.800 -0.175 0.000 1.101 19 F CA 0.444 58.404 58.000 -0.067 0.000 1.226 19 F CB 0.543 39.494 39.000 -0.082 0.000 1.140 19 F HN 0.147 nan 8.300 nan 0.000 0.557 20 H N 1.574 120.741 119.070 0.162 0.000 3.092 20 H HA 0.197 4.754 4.556 0.002 0.000 0.308 20 H C -0.455 174.967 175.328 0.157 0.000 1.047 20 H CA -0.705 55.411 56.048 0.112 0.000 1.466 20 H CB 1.373 31.165 29.762 0.050 0.000 1.597 20 H HN 0.631 nan 8.280 nan 0.000 0.512 21 S N 0.963 116.781 115.700 0.196 0.000 2.580 21 S HA 0.018 4.489 4.470 0.002 0.000 0.266 21 S C 1.731 176.453 174.600 0.203 0.000 1.354 21 S CA -0.095 58.204 58.200 0.165 0.000 1.008 21 S CB 1.080 64.325 63.200 0.074 0.000 0.898 21 S HN 0.736 nan 8.310 nan 0.000 0.555 22 G N -0.085 108.841 108.800 0.210 0.000 2.498 22 G HA2 -0.138 3.823 3.960 0.002 0.000 0.219 22 G HA3 -0.138 3.823 3.960 0.002 0.000 0.219 22 G C 1.172 176.133 174.900 0.102 0.000 1.119 22 G CA 0.579 45.800 45.100 0.202 0.000 0.766 22 G HN 0.695 nan 8.290 nan 0.000 0.552 23 E N 0.100 120.347 120.200 0.079 0.000 1.999 23 E HA -0.078 4.273 4.350 0.002 0.000 0.194 23 E C 2.659 179.289 176.600 0.050 0.000 0.995 23 E CA 0.785 57.215 56.400 0.050 0.000 0.825 23 E CB -0.378 29.344 29.700 0.036 0.000 0.777 23 E HN 0.135 nan 8.360 nan 0.000 0.459 24 Q N 0.403 120.240 119.800 0.061 0.000 2.029 24 Q HA -0.179 4.162 4.340 0.002 0.000 0.209 24 Q C 2.405 178.444 176.000 0.065 0.000 0.999 24 Q CA 1.564 57.406 55.803 0.065 0.000 0.857 24 Q CB -0.831 27.960 28.738 0.088 0.000 0.926 24 Q HN 0.339 nan 8.270 nan 0.000 0.415 25 L N -0.875 120.394 121.223 0.077 0.000 1.978 25 L HA -0.270 4.071 4.340 0.002 0.000 0.218 25 L C 2.317 179.196 176.870 0.015 0.000 1.075 25 L CA 1.679 56.540 54.840 0.035 0.000 0.767 25 L CB -1.390 40.675 42.059 0.010 0.000 0.890 25 L HN 0.405 nan 8.230 nan 0.000 0.434 26 G N -0.536 108.275 108.800 0.018 0.000 2.606 26 G HA2 -0.342 3.619 3.960 0.002 0.000 0.221 26 G HA3 -0.342 3.619 3.960 0.002 0.000 0.221 26 G C 1.403 176.309 174.900 0.010 0.000 1.152 26 G CA 1.488 46.595 45.100 0.011 0.000 0.765 26 G HN 0.471 nan 8.290 nan 0.000 0.595 27 E N -0.326 119.883 120.200 0.015 0.000 2.016 27 E HA -0.019 4.332 4.350 0.002 0.000 0.190 27 E C 2.282 178.888 176.600 0.010 0.000 0.985 27 E CA 1.278 57.685 56.400 0.012 0.000 0.802 27 E CB -0.200 29.509 29.700 0.015 0.000 0.762 27 E HN 0.475 nan 8.360 nan 0.000 0.448 28 T N -0.347 114.215 114.554 0.013 0.000 3.792 28 T HA 0.161 4.512 4.350 0.002 0.000 0.233 28 T C 0.462 175.160 174.700 -0.004 0.000 0.860 28 T CA 0.094 62.199 62.100 0.008 0.000 0.915 28 T CB 0.141 69.020 68.868 0.017 0.000 1.216 28 T HN -0.061 nan 8.240 nan 0.000 0.664 29 L N -0.244 120.976 121.223 -0.004 0.000 4.639 29 L HA 0.349 4.690 4.340 0.002 0.000 0.462 29 L C 1.215 178.086 176.870 0.001 0.000 1.019 29 L CA 0.569 55.403 54.840 -0.010 0.000 1.733 29 L CB -0.426 41.623 42.059 -0.018 0.000 1.673 29 L HN 0.586 nan 8.230 nan 0.000 0.613 30 G N 1.650 110.452 108.800 0.004 0.000 2.395 30 G HA2 -0.301 3.660 3.960 0.002 0.000 0.292 30 G HA3 -0.301 3.660 3.960 0.002 0.000 0.292 30 G C 0.091 174.998 174.900 0.012 0.000 0.953 30 G CA 1.388 46.492 45.100 0.007 0.000 1.207 30 G HN 0.329 nan 8.290 nan 0.000 0.503 31 M N -0.547 119.059 119.600 0.010 0.000 2.682 31 M HA 0.452 4.933 4.480 0.002 0.000 0.272 31 M C 0.420 176.718 176.300 -0.004 0.000 1.232 31 M CA -0.428 54.877 55.300 0.008 0.000 0.849 31 M CB 2.076 34.690 32.600 0.023 0.000 1.695 31 M HN 0.588 nan 8.290 nan 0.000 0.481 32 S N 1.080 116.772 115.700 -0.014 0.000 2.564 32 S HA 0.247 4.718 4.470 0.002 0.000 0.278 32 S C 0.845 175.429 174.600 -0.026 0.000 1.333 32 S CA -0.452 57.738 58.200 -0.017 0.000 1.048 32 S CB 1.135 64.322 63.200 -0.020 0.000 0.900 32 S HN 0.902 nan 8.310 nan 0.000 0.505 33 R N 1.946 122.439 120.500 -0.011 0.000 2.211 33 R HA -0.171 4.170 4.340 0.002 0.000 0.240 33 R C 1.877 178.167 176.300 -0.018 0.000 1.144 33 R CA 1.546 57.645 56.100 -0.002 0.000 0.992 33 R CB -0.981 29.334 30.300 0.024 0.000 0.869 33 R HN 0.876 nan 8.270 nan 0.000 0.462 34 A N 0.222 123.024 122.820 -0.030 0.000 1.930 34 A HA 0.071 4.392 4.320 0.002 0.000 0.215 34 A C 2.243 179.770 177.584 -0.093 0.000 1.176 34 A CA 1.147 53.158 52.037 -0.043 0.000 0.632 34 A CB -0.348 18.632 19.000 -0.034 0.000 0.819 34 A HN 0.474 nan 8.150 nan 0.000 0.445 35 A N -0.290 122.461 122.820 -0.114 0.000 1.898 35 A HA 0.066 4.387 4.320 0.002 0.000 0.214 35 A C 2.073 179.452 177.584 -0.342 0.000 1.183 35 A CA 1.152 53.068 52.037 -0.203 0.000 0.622 35 A CB -0.520 18.397 19.000 -0.138 0.000 0.824 35 A HN 0.534 nan 8.150 nan 0.000 0.444 36 I N 0.101 120.549 120.570 -0.204 0.000 2.567 36 I HA -0.235 3.936 4.170 0.002 0.000 0.257 36 I C 1.808 177.773 176.117 -0.253 0.000 1.184 36 I CA 1.773 62.962 61.300 -0.185 0.000 1.451 36 I CB -0.143 37.802 38.000 -0.091 0.000 1.089 36 I HN 0.465 nan 8.210 nan 0.000 0.441 37 N N 0.434 119.016 118.700 -0.197 0.000 2.467 37 N HA -0.143 4.598 4.740 0.002 0.000 0.184 37 N C 1.612 177.014 175.510 -0.180 0.000 1.106 37 N CA 0.606 53.574 53.050 -0.137 0.000 0.892 37 N CB 0.140 38.619 38.487 -0.013 0.000 0.969 37 N HN 0.032 nan 8.380 nan 0.000 0.454 38 K N -0.535 119.685 120.400 -0.300 0.000 2.262 38 K HA 0.110 4.431 4.320 0.002 0.000 0.200 38 K C 1.212 177.627 176.600 -0.308 0.000 1.049 38 K CA 0.881 56.986 56.287 -0.303 0.000 0.979 38 K CB -0.025 32.264 32.500 -0.352 0.000 0.773 38 K HN 0.328 nan 8.250 nan 0.000 0.474 39 H N -0.270 118.679 119.070 -0.202 0.000 2.415 39 H HA 0.095 4.652 4.556 0.002 0.000 0.297 39 H C 1.533 176.653 175.328 -0.347 0.000 1.048 39 H CA 0.681 56.561 56.048 -0.281 0.000 1.365 39 H CB 0.091 29.692 29.762 -0.268 0.000 1.421 39 H HN 0.013 nan 8.280 nan 0.000 0.533 40 I N 1.322 121.754 120.570 -0.230 0.000 2.657 40 I HA -0.196 3.975 4.170 0.002 0.000 0.261 40 I C 2.177 178.173 176.117 -0.202 0.000 1.212 40 I CA 1.121 62.253 61.300 -0.280 0.000 1.453 40 I CB -0.594 37.166 38.000 -0.401 0.000 1.092 40 I HN 0.224 nan 8.210 nan 0.000 0.452 41 Q N 0.467 120.158 119.800 -0.180 0.000 2.297 41 Q HA -0.036 4.305 4.340 0.002 0.000 0.203 41 Q C 2.053 177.921 176.000 -0.221 0.000 0.931 41 Q CA 1.226 56.944 55.803 -0.143 0.000 0.885 41 Q CB -0.041 28.640 28.738 -0.096 0.000 0.991 41 Q HN 0.358 nan 8.270 nan 0.000 0.498 42 T N 0.876 115.241 114.554 -0.316 0.000 2.833 42 T HA -0.068 4.283 4.350 0.002 0.000 0.269 42 T C 1.564 175.727 174.700 -0.894 0.000 1.054 42 T CA 1.037 62.822 62.100 -0.524 0.000 1.135 42 T CB -0.126 68.409 68.868 -0.555 0.000 0.869 42 T HN 0.215 nan 8.240 nan 0.000 0.466 43 L N 0.289 121.077 121.223 -0.725 0.000 2.056 43 L HA -0.033 4.308 4.340 0.002 0.000 0.207 43 L C 2.909 179.588 176.870 -0.317 0.000 1.078 43 L CA 1.282 55.741 54.840 -0.635 0.000 0.749 43 L CB -0.396 41.383 42.059 -0.466 0.000 0.901 43 L HN 0.160 nan 8.230 nan 0.000 0.433 44 R N -0.132 120.243 120.500 -0.209 0.000 2.096 44 R HA -0.156 4.185 4.340 0.002 0.000 0.235 44 R C 1.721 178.002 176.300 -0.030 0.000 1.127 44 R CA 1.352 57.408 56.100 -0.074 0.000 0.968 44 R CB -0.296 29.984 30.300 -0.034 0.000 0.861 44 R HN 0.356 nan 8.270 nan 0.000 0.440 45 D N -0.746 119.610 120.400 -0.074 0.000 2.264 45 D HA -0.145 4.496 4.640 0.002 0.000 0.208 45 D C 1.079 177.502 176.300 0.205 0.000 0.966 45 D CA 0.799 54.827 54.000 0.047 0.000 0.864 45 D CB -0.019 40.794 40.800 0.023 0.000 0.933 45 D HN 0.288 nan 8.370 nan 0.000 0.499 46 W N 0.327 121.517 121.300 -0.184 0.000 3.256 46 W HA 0.345 5.006 4.660 0.001 0.000 0.269 46 W C 1.434 177.750 176.519 -0.338 0.000 1.310 46 W CA 0.383 57.424 57.345 -0.505 0.000 1.673 46 W CB -0.350 28.644 29.460 -0.778 0.000 1.115 46 W HN 0.058 nan 8.180 nan 0.000 0.686 47 G N -0.225 108.628 108.800 0.090 0.000 2.144 47 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 47 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 47 G C -0.195 174.758 174.900 0.088 0.000 0.988 47 G CA -0.084 45.072 45.100 0.094 0.000 0.659 47 G HN -0.017 nan 8.290 nan 0.000 0.522 48 V N 0.878 120.822 119.914 0.050 0.000 2.465 48 V HA 0.483 4.604 4.120 0.002 0.000 0.279 48 V C 0.368 176.490 176.094 0.046 0.000 1.045 48 V CA -0.303 62.020 62.300 0.037 0.000 0.938 48 V CB 1.801 33.589 31.823 -0.060 0.000 0.986 48 V HN 0.269 nan 8.190 nan 0.000 0.467 49 D N 4.219 124.669 120.400 0.084 0.000 2.558 49 D HA 0.221 4.862 4.640 0.002 0.000 0.221 49 D C -0.227 176.171 176.300 0.164 0.000 1.143 49 D CA -0.093 53.979 54.000 0.121 0.000 1.010 49 D CB 0.305 41.186 40.800 0.136 0.000 1.068 49 D HN 0.308 nan 8.370 nan 0.000 0.511 50 V N 4.168 124.154 119.914 0.120 0.000 2.461 50 V HA 0.390 4.511 4.120 0.002 0.000 0.275 50 V C 0.214 176.450 176.094 0.236 0.000 1.047 50 V CA -0.748 61.627 62.300 0.124 0.000 0.955 50 V CB -0.017 31.851 31.823 0.076 0.000 0.988 50 V HN 0.290 nan 8.190 nan 0.000 0.471 51 F N 1.957 121.960 119.950 0.088 0.000 2.520 51 F HA 0.809 5.336 4.527 0.002 0.000 0.322 51 F C -0.013 175.809 175.800 0.037 0.000 1.103 51 F CA -0.789 57.248 58.000 0.061 0.000 0.926 51 F CB 1.789 40.817 39.000 0.047 0.000 1.154 51 F HN 0.472 nan 8.300 nan 0.000 0.453 52 T N 1.705 116.254 114.554 -0.008 0.000 2.829 52 T HA 0.662 5.013 4.350 0.002 0.000 0.282 52 T C -1.138 173.515 174.700 -0.078 0.000 0.990 52 T CA -0.584 61.334 62.100 -0.303 0.000 1.028 52 T CB 1.339 69.753 68.868 -0.756 0.000 0.951 52 T HN 0.693 nan 8.240 nan 0.000 0.460 53 V N 6.621 126.488 119.914 -0.079 0.000 2.289 53 V HA 0.355 4.476 4.120 0.002 0.000 0.272 53 V C -2.285 173.757 176.094 -0.085 0.000 1.026 53 V CA -1.853 60.448 62.300 0.003 0.000 0.807 53 V CB 0.805 32.683 31.823 0.092 0.000 1.044 53 V HN 0.808 nan 8.190 nan 0.000 0.443 54 P HA 0.162 nan 4.420 nan 0.000 0.256 54 P C 1.051 178.299 177.300 -0.087 0.000 1.173 54 P CA 1.634 64.679 63.100 -0.090 0.000 0.768 54 P CB 0.429 32.089 31.700 -0.068 0.000 0.758 55 G N 2.842 111.583 108.800 -0.099 0.000 2.260 55 G HA2 -0.177 3.784 3.960 0.002 0.000 0.179 55 G HA3 -0.177 3.784 3.960 0.002 0.000 0.179 55 G C 0.765 175.572 174.900 -0.155 0.000 1.002 55 G CA 0.238 45.274 45.100 -0.106 0.000 0.677 55 G HN 0.531 nan 8.290 nan 0.000 0.486 56 K N -1.058 119.229 120.400 -0.187 0.000 2.611 56 K HA 0.505 4.826 4.320 0.002 0.000 0.209 56 K C 1.150 177.687 176.600 -0.105 0.000 1.658 56 K CA 1.364 57.486 56.287 -0.275 0.000 1.080 56 K CB 1.256 33.347 32.500 -0.683 0.000 1.430 56 K HN 1.631 nan 8.250 nan 0.000 0.596 57 G N -0.121 108.644 108.800 -0.057 0.000 2.416 57 G HA2 -0.211 3.750 3.960 0.002 0.000 0.203 57 G HA3 -0.211 3.750 3.960 0.002 0.000 0.203 57 G C -1.385 173.503 174.900 -0.020 0.000 1.227 57 G CA -0.630 44.482 45.100 0.020 0.000 1.041 57 G HN -0.009 nan 8.290 nan 0.000 0.546 58 Y N 0.535 120.879 120.300 0.073 0.000 2.403 58 Y HA 0.747 5.298 4.550 0.002 0.000 0.323 58 Y C 0.963 176.793 175.900 -0.116 0.000 1.226 58 Y CA 0.528 58.608 58.100 -0.033 0.000 1.235 58 Y CB 2.029 40.459 38.460 -0.050 0.000 1.248 58 Y HN 1.016 nan 8.280 nan 0.000 0.489 59 S N 0.935 116.525 115.700 -0.183 0.000 2.587 59 S HA 0.632 5.103 4.470 0.002 0.000 0.269 59 S C -2.110 172.258 174.600 -0.387 0.000 1.154 59 S CA -0.801 57.126 58.200 -0.454 0.000 0.824 59 S CB 0.558 63.164 63.200 -0.991 0.000 1.118 59 S HN 0.564 nan 8.310 nan 0.000 0.462 60 L N 3.314 124.381 121.223 -0.259 0.000 2.317 60 L HA 0.520 4.861 4.340 0.002 0.000 0.281 60 L C -1.337 175.545 176.870 0.020 0.000 1.024 60 L CA -2.278 52.522 54.840 -0.068 0.000 0.810 60 L CB 1.951 43.986 42.059 -0.041 0.000 1.240 60 L HN 0.584 nan 8.230 nan 0.000 0.427 61 P HA -0.134 nan 4.420 nan 0.000 0.221 61 P C -0.028 177.343 177.300 0.120 0.000 1.145 61 P CA 1.164 64.422 63.100 0.262 0.000 0.795 61 P CB 0.516 32.350 31.700 0.223 0.000 0.775 62 E N -0.861 119.383 120.200 0.073 0.000 2.363 62 E HA 0.366 4.717 4.350 0.002 0.000 0.281 62 E C -2.917 173.702 176.600 0.031 0.000 0.953 62 E CA -2.379 54.050 56.400 0.048 0.000 0.778 62 E CB 1.719 31.455 29.700 0.060 0.000 1.220 62 E HN -0.213 nan 8.360 nan 0.000 0.431 63 P HA 0.117 nan 4.420 nan 0.000 0.267 63 P C -0.851 176.470 177.300 0.035 0.000 1.200 63 P CA 0.363 63.474 63.100 0.018 0.000 0.772 63 P CB 0.409 32.119 31.700 0.016 0.000 0.855 64 I N 2.353 122.949 120.570 0.042 0.000 2.406 64 I HA 0.199 4.370 4.170 0.002 0.000 0.290 64 I C -0.098 176.050 176.117 0.052 0.000 0.999 64 I CA -0.724 60.614 61.300 0.062 0.000 1.124 64 I CB 1.886 39.951 38.000 0.109 0.000 1.289 64 I HN 0.153 nan 8.210 nan 0.000 0.441 65 Q N 6.318 126.142 119.800 0.039 0.000 2.456 65 Q HA 0.441 4.782 4.340 0.002 0.000 0.234 65 Q C -0.643 175.375 176.000 0.031 0.000 1.061 65 Q CA -0.171 55.649 55.803 0.029 0.000 0.896 65 Q CB 0.801 29.548 28.738 0.016 0.000 1.233 65 Q HN 0.504 nan 8.270 nan 0.000 0.506 66 L N 2.185 123.437 121.223 0.048 0.000 2.529 66 L HA -0.042 4.299 4.340 0.002 0.000 0.287 66 L C 0.209 177.089 176.870 0.017 0.000 1.241 66 L CA -0.015 54.857 54.840 0.053 0.000 0.857 66 L CB 0.131 42.234 42.059 0.074 0.000 1.113 66 L HN 0.457 nan 8.230 nan 0.000 0.504 67 L N 2.823 124.043 121.223 -0.005 0.000 2.456 67 L HA 0.107 4.448 4.340 0.002 0.000 0.272 67 L C 0.309 177.174 176.870 -0.009 0.000 1.189 67 L CA 0.504 55.331 54.840 -0.022 0.000 0.846 67 L CB 0.188 42.217 42.059 -0.049 0.000 1.111 67 L HN 0.599 nan 8.230 nan 0.000 0.475 68 N N 1.263 119.957 118.700 -0.009 0.000 2.540 68 N HA 0.358 5.099 4.740 0.002 0.000 0.275 68 N C 0.525 176.031 175.510 -0.006 0.000 1.053 68 N CA -0.053 52.995 53.050 -0.003 0.000 0.876 68 N CB 1.460 39.949 38.487 0.003 0.000 1.284 68 N HN 0.728 nan 8.380 nan 0.000 0.518 69 A N 4.070 126.886 122.820 -0.008 0.000 1.873 69 A HA -0.255 4.066 4.320 0.002 0.000 0.218 69 A C 1.856 179.440 177.584 -0.000 0.000 1.193 69 A CA 1.572 53.604 52.037 -0.007 0.000 0.629 69 A CB -0.406 18.589 19.000 -0.009 0.000 0.826 69 A HN 0.821 nan 8.150 nan 0.000 0.447 70 K N -0.576 119.826 120.400 0.002 0.000 2.034 70 K HA -0.287 4.034 4.320 0.002 0.000 0.214 70 K C 2.345 178.948 176.600 0.005 0.000 1.051 70 K CA 1.703 57.993 56.287 0.005 0.000 0.931 70 K CB -0.414 32.090 32.500 0.006 0.000 0.715 70 K HN 0.635 nan 8.250 nan 0.000 0.446 71 Q N 0.976 120.778 119.800 0.004 0.000 2.030 71 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 71 Q C 2.252 178.255 176.000 0.005 0.000 0.986 71 Q CA 1.679 57.485 55.803 0.005 0.000 0.843 71 Q CB -0.099 28.641 28.738 0.003 0.000 0.904 71 Q HN 0.382 nan 8.270 nan 0.000 0.420 72 I N 0.571 121.143 120.570 0.003 0.000 2.058 72 I HA -0.354 3.817 4.170 0.002 0.000 0.235 72 I C 2.449 178.571 176.117 0.009 0.000 1.053 72 I CA 1.120 62.422 61.300 0.004 0.000 1.313 72 I CB -0.595 37.405 38.000 -0.000 0.000 1.039 72 I HN 0.277 nan 8.210 nan 0.000 0.396 73 L N 0.847 122.076 121.223 0.010 0.000 2.103 73 L HA -0.245 4.096 4.340 0.002 0.000 0.215 73 L C 2.379 179.257 176.870 0.015 0.000 1.080 73 L CA 1.662 56.511 54.840 0.014 0.000 0.764 73 L CB -1.035 41.031 42.059 0.013 0.000 0.890 73 L HN 0.431 nan 8.230 nan 0.000 0.435 74 G N -1.668 107.139 108.800 0.012 0.000 2.776 74 G HA2 -0.127 3.834 3.960 0.002 0.000 0.209 74 G HA3 -0.127 3.834 3.960 0.002 0.000 0.209 74 G C 1.274 176.182 174.900 0.013 0.000 1.145 74 G CA 0.024 45.131 45.100 0.012 0.000 0.791 74 G HN 0.445 nan 8.290 nan 0.000 0.530 75 Q N -1.162 118.646 119.800 0.014 0.000 2.217 75 Q HA 0.309 4.650 4.340 0.002 0.000 0.217 75 Q C -0.297 175.714 176.000 0.019 0.000 0.844 75 Q CA -0.393 55.419 55.803 0.015 0.000 0.957 75 Q CB 0.790 29.536 28.738 0.012 0.000 1.127 75 Q HN 0.206 nan 8.270 nan 0.000 0.503 76 L N 0.143 121.379 121.223 0.022 0.000 2.298 76 L HA 0.418 4.759 4.340 0.002 0.000 0.268 76 L C -0.553 176.334 176.870 0.030 0.000 1.010 76 L CA -0.423 54.434 54.840 0.030 0.000 0.812 76 L CB 1.309 43.389 42.059 0.034 0.000 1.331 76 L HN -0.101 nan 8.230 nan 0.000 0.450 77 D N 0.893 121.315 120.400 0.036 0.000 2.440 77 D HA 0.516 5.157 4.640 0.002 0.000 0.252 77 D C 0.196 176.518 176.300 0.037 0.000 1.180 77 D CA 0.156 54.176 54.000 0.034 0.000 0.894 77 D CB 1.609 42.430 40.800 0.035 0.000 1.111 77 D HN 0.710 nan 8.370 nan 0.000 0.544 78 G N 1.479 110.298 108.800 0.031 0.000 2.860 78 G HA2 0.327 4.288 3.960 0.002 0.000 0.553 78 G HA3 0.327 4.288 3.960 0.002 0.000 0.553 78 G C 0.297 175.220 174.900 0.038 0.000 1.439 78 G CA -0.086 45.032 45.100 0.030 0.000 0.879 78 G HN 1.203 nan 8.290 nan 0.000 0.545 79 G N -1.783 107.037 108.800 0.033 0.000 2.862 79 G HA2 0.428 4.389 3.960 0.002 0.000 0.686 79 G HA3 0.428 4.389 3.960 0.002 0.000 0.686 79 G C 0.294 175.218 174.900 0.040 0.000 1.134 79 G CA 0.687 45.812 45.100 0.042 0.000 0.791 79 G HN 2.629 nan 8.290 nan 0.000 0.592 80 S N -0.317 115.406 115.700 0.039 0.000 2.565 80 S HA 0.687 5.158 4.470 0.002 0.000 0.274 80 S C 0.065 174.696 174.600 0.051 0.000 1.309 80 S CA -0.370 57.854 58.200 0.039 0.000 1.043 80 S CB 2.295 65.515 63.200 0.035 0.000 0.939 80 S HN 1.652 nan 8.310 nan 0.000 0.504 81 V N 2.308 122.245 119.914 0.038 0.000 2.398 81 V HA 0.625 4.746 4.120 0.002 0.000 0.282 81 V C 0.175 176.276 176.094 0.011 0.000 1.014 81 V CA -0.651 61.667 62.300 0.030 0.000 0.838 81 V CB 0.905 32.741 31.823 0.021 0.000 1.018 81 V HN 1.170 nan 8.190 nan 0.000 0.432 82 A N 5.165 127.988 122.820 0.004 0.000 2.276 82 A HA 0.730 5.051 4.320 0.002 0.000 0.300 82 A C -0.333 177.175 177.584 -0.126 0.000 1.235 82 A CA -0.329 51.679 52.037 -0.049 0.000 0.867 82 A CB 0.810 19.790 19.000 -0.033 0.000 1.137 82 A HN 0.631 nan 8.150 nan 0.000 0.527 83 V N 4.543 124.394 119.914 -0.105 0.000 2.364 83 V HA 0.315 4.436 4.120 0.002 0.000 0.272 83 V C -0.289 175.718 176.094 -0.146 0.000 1.036 83 V CA -0.019 62.214 62.300 -0.112 0.000 0.880 83 V CB 0.765 32.550 31.823 -0.064 0.000 0.991 83 V HN 0.710 nan 8.190 nan 0.000 0.460 84 L N 7.707 128.814 121.223 -0.192 0.000 2.316 84 L HA 0.399 4.740 4.340 0.002 0.000 0.280 84 L C -1.708 175.076 176.870 -0.143 0.000 1.006 84 L CA -1.442 53.281 54.840 -0.195 0.000 0.836 84 L CB 1.792 43.656 42.059 -0.323 0.000 1.221 84 L HN 0.365 nan 8.230 nan 0.000 0.418 85 P HA -0.174 nan 4.420 nan 0.000 0.213 85 P C -0.092 177.166 177.300 -0.071 0.000 1.176 85 P CA 1.133 64.218 63.100 -0.025 0.000 0.919 85 P CB 0.249 31.987 31.700 0.064 0.000 0.791 86 V N -0.541 119.319 119.914 -0.090 0.000 2.531 86 V HA 0.422 4.543 4.120 0.002 0.000 0.301 86 V C -0.220 175.766 176.094 -0.181 0.000 1.034 86 V CA -0.523 61.677 62.300 -0.167 0.000 0.865 86 V CB 2.058 33.746 31.823 -0.225 0.000 0.995 86 V HN -0.115 nan 8.190 nan 0.000 0.424 87 I N 2.756 123.174 120.570 -0.253 0.000 3.191 87 I HA 0.532 4.703 4.170 0.002 0.000 0.313 87 I C 0.630 176.588 176.117 -0.266 0.000 1.193 87 I CA -0.696 60.481 61.300 -0.206 0.000 0.968 87 I CB 2.484 40.376 38.000 -0.181 0.000 1.262 87 I HN 0.714 nan 8.210 nan 0.000 0.456 88 D N 1.041 121.337 120.400 -0.174 0.000 2.120 88 D HA 0.050 4.691 4.640 0.002 0.000 0.202 88 D C 0.415 176.603 176.300 -0.186 0.000 0.972 88 D CA 0.812 54.703 54.000 -0.182 0.000 0.837 88 D CB 0.092 40.833 40.800 -0.099 0.000 0.989 88 D HN 0.251 nan 8.370 nan 0.000 0.469 89 S N -1.325 114.302 115.700 -0.121 0.000 2.563 89 S HA 0.314 4.785 4.470 0.002 0.000 0.279 89 S C 0.595 175.172 174.600 -0.039 0.000 1.155 89 S CA -0.041 58.100 58.200 -0.099 0.000 0.928 89 S CB 1.288 64.450 63.200 -0.063 0.000 1.107 89 S HN 0.190 nan 8.310 nan 0.000 0.462 90 T N 2.840 117.365 114.554 -0.048 0.000 2.833 90 T HA -0.085 4.266 4.350 0.002 0.000 0.269 90 T C 1.420 176.162 174.700 0.069 0.000 1.054 90 T CA 1.494 63.595 62.100 0.003 0.000 1.135 90 T CB -0.524 68.336 68.868 -0.014 0.000 0.869 90 T HN 0.528 nan 8.240 nan 0.000 0.466 91 N N 1.124 119.840 118.700 0.027 0.000 2.171 91 N HA -0.020 4.721 4.740 0.002 0.000 0.184 91 N C 1.991 177.531 175.510 0.048 0.000 1.021 91 N CA 0.963 54.035 53.050 0.037 0.000 0.854 91 N CB -0.537 37.949 38.487 -0.001 0.000 0.994 91 N HN 0.329 nan 8.380 nan 0.000 0.426 92 Q N -0.343 119.477 119.800 0.033 0.000 2.124 92 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 92 Q C 1.730 177.754 176.000 0.041 0.000 0.977 92 Q CA 1.177 56.994 55.803 0.022 0.000 0.850 92 Q CB -0.540 28.201 28.738 0.004 0.000 0.901 92 Q HN 0.507 nan 8.270 nan 0.000 0.429 93 Y N 0.015 120.290 120.300 -0.042 0.000 2.097 93 Y HA -0.252 4.299 4.550 0.002 0.000 0.282 93 Y C 1.669 177.547 175.900 -0.038 0.000 1.152 93 Y CA 2.022 60.097 58.100 -0.042 0.000 1.136 93 Y CB -0.258 38.176 38.460 -0.043 0.000 0.975 93 Y HN 0.125 nan 8.280 nan 0.000 0.498 94 L N -0.671 120.599 121.223 0.078 0.000 2.027 94 L HA -0.230 4.111 4.340 0.002 0.000 0.206 94 L C 2.539 179.361 176.870 -0.079 0.000 1.074 94 L CA 1.199 56.027 54.840 -0.019 0.000 0.745 94 L CB -0.818 41.321 42.059 0.133 0.000 0.898 94 L HN 0.291 nan 8.230 nan 0.000 0.433 95 L N -0.066 121.151 121.223 -0.011 0.000 2.137 95 L HA -0.282 4.059 4.340 0.002 0.000 0.213 95 L C 1.820 178.646 176.870 -0.074 0.000 1.085 95 L CA 1.142 55.974 54.840 -0.012 0.000 0.760 95 L CB -0.530 41.533 42.059 0.006 0.000 0.893 95 L HN 0.339 nan 8.230 nan 0.000 0.434 96 D N -0.391 119.937 120.400 -0.120 0.000 2.363 96 D HA -0.049 4.592 4.640 0.002 0.000 0.226 96 D C 1.504 177.680 176.300 -0.207 0.000 1.020 96 D CA 0.739 54.649 54.000 -0.150 0.000 0.892 96 D CB 0.169 40.870 40.800 -0.165 0.000 0.900 96 D HN 0.295 nan 8.370 nan 0.000 0.531 97 R N -0.574 119.775 120.500 -0.251 0.000 2.572 97 R HA 0.322 4.663 4.340 0.002 0.000 0.370 97 R C 1.748 177.859 176.300 -0.315 0.000 1.005 97 R CA -0.162 55.766 56.100 -0.286 0.000 1.146 97 R CB 0.639 30.716 30.300 -0.371 0.000 1.390 97 R HN 0.046 nan 8.270 nan 0.000 0.553 98 I N 0.381 120.783 120.570 -0.281 0.000 2.290 98 I HA -0.315 3.856 4.170 0.002 0.000 0.253 98 I C 2.183 178.106 176.117 -0.324 0.000 1.112 98 I CA 1.893 62.989 61.300 -0.339 0.000 1.377 98 I CB -0.168 37.768 38.000 -0.106 0.000 1.060 98 I HN 0.389 nan 8.210 nan 0.000 0.428 99 G N 0.185 108.856 108.800 -0.214 0.000 2.448 99 G HA2 -0.209 3.752 3.960 0.002 0.000 0.218 99 G HA3 -0.209 3.752 3.960 0.002 0.000 0.218 99 G C 1.353 176.147 174.900 -0.177 0.000 1.135 99 G CA 0.733 45.737 45.100 -0.160 0.000 0.784 99 G HN 0.648 nan 8.290 nan 0.000 0.543 100 E N -0.422 119.646 120.200 -0.221 0.000 2.498 100 E HA 0.238 4.589 4.350 0.002 0.000 0.203 100 E C 0.288 176.747 176.600 -0.235 0.000 1.013 100 E CA -0.442 55.845 56.400 -0.188 0.000 0.927 100 E CB -0.024 29.584 29.700 -0.153 0.000 1.012 100 E HN 0.254 nan 8.360 nan 0.000 0.482 101 L N 1.707 122.688 121.223 -0.402 0.000 2.399 101 L HA 0.414 4.755 4.340 0.002 0.000 0.266 101 L C 0.185 176.857 176.870 -0.331 0.000 1.114 101 L CA -0.561 53.986 54.840 -0.488 0.000 0.804 101 L CB 1.204 42.665 42.059 -0.996 0.000 1.146 101 L HN -0.052 nan 8.230 nan 0.000 0.451 102 K N 0.976 121.321 120.400 -0.091 0.000 2.316 102 K HA 0.339 4.660 4.320 0.002 0.000 0.251 102 K C -0.641 176.033 176.600 0.122 0.000 0.934 102 K CA -0.801 55.503 56.287 0.028 0.000 0.802 102 K CB 2.031 34.511 32.500 -0.034 0.000 1.171 102 K HN 0.440 nan 8.250 nan 0.000 0.426 103 S N 0.693 116.334 115.700 -0.097 0.000 2.931 103 S HA 0.024 4.495 4.470 0.002 0.000 0.342 103 S C 1.169 175.516 174.600 -0.422 0.000 1.220 103 S CA 1.652 59.453 58.200 -0.666 0.000 1.045 103 S CB -0.345 62.008 63.200 -1.411 0.000 0.758 103 S HN 0.950 nan 8.310 nan 0.000 0.508 104 G N 3.731 112.505 108.800 -0.043 0.000 2.176 104 G HA2 -0.181 3.780 3.960 0.002 0.000 0.232 104 G HA3 -0.181 3.780 3.960 0.002 0.000 0.232 104 G C -0.359 174.662 174.900 0.201 0.000 0.986 104 G CA -0.144 45.114 45.100 0.263 0.000 0.643 104 G HN 0.643 nan 8.290 nan 0.000 0.522 105 D N 1.145 121.659 120.400 0.191 0.000 2.372 105 D HA 0.679 5.320 4.640 0.002 0.000 0.243 105 D C 0.631 177.038 176.300 0.179 0.000 1.121 105 D CA 1.209 55.299 54.000 0.150 0.000 0.898 105 D CB 1.508 42.370 40.800 0.103 0.000 1.202 105 D HN 0.894 nan 8.370 nan 0.000 0.428 106 A N 0.558 123.457 122.820 0.131 0.000 2.569 106 A HA 0.795 5.116 4.320 0.002 0.000 0.290 106 A C -0.978 176.658 177.584 0.086 0.000 1.136 106 A CA -0.657 51.451 52.037 0.119 0.000 0.710 106 A CB 1.274 20.329 19.000 0.092 0.000 1.303 106 A HN 0.812 nan 8.150 nan 0.000 0.413 107 C N -0.454 118.878 119.300 0.054 0.000 3.082 107 C HA 0.875 5.336 4.460 0.002 0.000 0.324 107 C C -1.078 173.880 174.990 -0.054 0.000 1.210 107 C CA -0.750 58.248 59.018 -0.033 0.000 1.366 107 C CB -0.192 27.485 27.740 -0.104 0.000 1.756 107 C HN 0.826 nan 8.230 nan 0.000 0.485 108 I N 1.829 122.344 120.570 -0.091 0.000 2.730 108 I HA 0.842 5.013 4.170 0.002 0.000 0.298 108 I C 0.232 176.289 176.117 -0.099 0.000 1.089 108 I CA -0.647 60.613 61.300 -0.067 0.000 1.041 108 I CB 2.024 39.991 38.000 -0.055 0.000 1.235 108 I HN 1.113 nan 8.210 nan 0.000 0.423 109 A N 3.224 126.015 122.820 -0.047 0.000 2.515 109 A HA 0.614 4.935 4.320 0.002 0.000 0.296 109 A C 0.143 177.710 177.584 -0.028 0.000 1.094 109 A CA -0.505 51.484 52.037 -0.081 0.000 0.718 109 A CB 1.662 20.586 19.000 -0.127 0.000 1.307 109 A HN 0.743 nan 8.150 nan 0.000 0.408 110 E N -0.511 119.569 120.200 -0.200 0.000 2.190 110 E HA 0.026 4.377 4.350 0.002 0.000 0.191 110 E C -0.781 175.617 176.600 -0.338 0.000 0.978 110 E CA 1.172 57.299 56.400 -0.455 0.000 0.839 110 E CB 0.247 29.321 29.700 -1.043 0.000 0.787 110 E HN 0.558 nan 8.360 nan 0.000 0.473 111 Y N 0.446 120.477 120.300 -0.449 0.000 2.544 111 Y HA 0.293 4.844 4.550 0.002 0.000 0.342 111 Y C -1.512 174.125 175.900 -0.439 0.000 1.062 111 Y CA -0.979 56.862 58.100 -0.432 0.000 1.023 111 Y CB 1.385 39.613 38.460 -0.386 0.000 1.308 111 Y HN -0.289 nan 8.280 nan 0.000 0.457 112 Q N 4.704 123.891 119.800 -1.022 0.000 2.310 112 Q HA 0.310 4.651 4.340 0.002 0.000 0.270 112 Q C -0.276 175.083 176.000 -1.067 0.000 1.025 112 Q CA -0.656 54.617 55.803 -0.884 0.000 0.772 112 Q CB 2.328 30.684 28.738 -0.637 0.000 1.253 112 Q HN 0.839 nan 8.270 nan 0.000 0.450 113 Q N 0.552 119.841 119.800 -0.853 0.000 2.398 113 Q HA 0.159 4.500 4.340 0.002 0.000 0.204 113 Q C 0.461 176.286 176.000 -0.291 0.000 0.932 113 Q CA 0.601 56.046 55.803 -0.597 0.000 0.916 113 Q CB 0.633 29.131 28.738 -0.399 0.000 1.024 113 Q HN 0.559 nan 8.270 nan 0.000 0.504 114 A N 0.787 123.455 122.820 -0.255 0.000 3.045 114 A HA 0.452 4.773 4.320 0.002 0.000 0.244 114 A C 0.345 177.863 177.584 -0.110 0.000 0.917 114 A CA -0.364 51.593 52.037 -0.133 0.000 1.075 114 A CB 0.108 19.052 19.000 -0.093 0.000 1.202 114 A HN 0.191 nan 8.150 nan 0.000 0.486 115 G N 0.892 109.610 108.800 -0.137 0.000 2.414 115 G HA2 0.429 4.390 3.960 0.002 0.000 0.236 115 G HA3 0.429 4.390 3.960 0.002 0.000 0.236 115 G C 0.139 175.071 174.900 0.053 0.000 1.293 115 G CA -0.042 45.023 45.100 -0.057 0.000 0.869 115 G HN 0.924 nan 8.290 nan 0.000 0.556 116 R N 0.939 121.475 120.500 0.061 0.000 2.808 116 R HA 0.812 5.153 4.340 0.002 0.000 0.272 116 R C 0.208 176.549 176.300 0.068 0.000 0.995 116 R CA -0.598 55.547 56.100 0.076 0.000 0.917 116 R CB 1.425 31.738 30.300 0.022 0.000 1.217 116 R HN 0.647 nan 8.270 nan 0.000 0.471 117 G N 0.725 109.582 108.800 0.095 0.000 3.122 117 G HA2 0.512 4.473 3.960 0.002 0.000 0.180 117 G HA3 0.512 4.473 3.960 0.002 0.000 0.180 117 G C -0.841 174.077 174.900 0.029 0.000 1.279 117 G CA -1.155 43.984 45.100 0.065 0.000 0.987 117 G HN 0.407 nan 8.290 nan 0.000 0.589 118 R N -0.835 119.683 120.500 0.030 0.000 2.549 118 R HA 0.513 4.854 4.340 0.002 0.000 0.259 118 R C 0.184 176.499 176.300 0.025 0.000 1.095 118 R CA -0.630 55.478 56.100 0.013 0.000 1.148 118 R CB 0.526 30.825 30.300 -0.001 0.000 1.181 118 R HN 0.532 nan 8.270 nan 0.000 0.571 119 R N 0.112 120.621 120.500 0.014 0.000 3.502 119 R HA -0.230 4.111 4.340 0.002 0.000 0.266 119 R C 0.479 176.792 176.300 0.022 0.000 1.077 119 R CA 0.544 56.654 56.100 0.016 0.000 0.718 119 R CB -2.132 28.178 30.300 0.017 0.000 1.120 119 R HN 1.135 nan 8.270 nan 0.000 0.457 120 G N -0.151 108.662 108.800 0.022 0.000 2.160 120 G HA2 -0.386 3.575 3.960 0.002 0.000 0.251 120 G HA3 -0.386 3.575 3.960 0.002 0.000 0.251 120 G C 0.180 175.101 174.900 0.035 0.000 1.008 120 G CA 0.664 45.778 45.100 0.024 0.000 0.724 120 G HN 0.469 nan 8.290 nan 0.000 0.514 121 R N -0.373 120.158 120.500 0.052 0.000 2.549 121 R HA 0.594 4.935 4.340 0.002 0.000 0.267 121 R C 0.367 176.724 176.300 0.096 0.000 1.045 121 R CA -0.605 55.538 56.100 0.072 0.000 1.115 121 R CB 1.032 31.389 30.300 0.096 0.000 1.121 121 R HN 0.155 nan 8.270 nan 0.000 0.543 122 K N 1.407 121.866 120.400 0.098 0.000 2.130 122 K HA 0.133 4.454 4.320 0.002 0.000 0.268 122 K C -1.131 175.588 176.600 0.198 0.000 0.983 122 K CA -0.452 55.904 56.287 0.115 0.000 0.893 122 K CB 1.129 33.668 32.500 0.065 0.000 1.066 122 K HN 0.555 nan 8.250 nan 0.000 0.450 123 W N 6.898 128.201 121.300 0.006 0.000 2.314 123 W HA 0.167 4.828 4.660 0.002 0.000 0.310 123 W C -1.081 175.463 176.519 0.042 0.000 1.075 123 W CA -0.910 56.450 57.345 0.025 0.000 1.253 123 W CB 0.494 29.948 29.460 -0.009 0.000 1.238 123 W HN 0.465 nan 8.180 nan 0.000 0.440 124 F N 5.507 125.133 119.950 -0.539 0.000 2.557 124 F HA 0.089 4.617 4.527 0.002 0.000 0.384 124 F C -0.001 175.580 175.800 -0.365 0.000 1.057 124 F CA 0.589 58.343 58.000 -0.410 0.000 1.169 124 F CB 0.556 39.279 39.000 -0.461 0.000 1.070 124 F HN 0.126 nan 8.300 nan 0.000 0.554 125 S N 7.973 123.314 115.700 -0.599 0.000 2.060 125 S HA 0.274 4.745 4.470 0.002 0.000 0.156 125 S C -2.753 171.631 174.600 -0.360 0.000 1.690 125 S CA -1.144 56.716 58.200 -0.567 0.000 1.238 125 S CB 0.196 62.836 63.200 -0.933 0.000 1.150 125 S HN 0.452 nan 8.310 nan 0.000 0.437 126 P HA 0.096 nan 4.420 nan 0.000 0.269 126 P C 0.011 177.410 177.300 0.166 0.000 1.209 126 P CA -0.369 62.640 63.100 -0.152 0.000 0.776 126 P CB 0.428 31.959 31.700 -0.283 0.000 0.876 127 F N 2.418 122.371 119.950 0.005 0.000 2.629 127 F HA 0.180 4.708 4.527 0.002 0.000 0.377 127 F C 1.759 177.615 175.800 0.092 0.000 1.101 127 F CA 1.807 59.834 58.000 0.046 0.000 1.301 127 F CB -0.381 38.580 39.000 -0.066 0.000 1.062 127 F HN 0.717 nan 8.300 nan 0.000 0.583 128 G N 3.757 112.457 108.800 -0.167 0.000 2.256 128 G HA2 -0.336 3.625 3.960 0.002 0.000 0.279 128 G HA3 -0.336 3.625 3.960 0.002 0.000 0.279 128 G C 0.839 175.761 174.900 0.038 0.000 0.998 128 G CA 0.813 45.899 45.100 -0.023 0.000 0.720 128 G HN 1.358 nan 8.290 nan 0.000 0.521 129 A N -1.270 121.574 122.820 0.040 0.000 2.115 129 A HA 0.433 4.754 4.320 0.002 0.000 0.211 129 A C 1.155 178.699 177.584 -0.068 0.000 1.169 129 A CA 1.051 53.099 52.037 0.019 0.000 0.787 129 A CB 0.247 19.284 19.000 0.061 0.000 0.858 129 A HN 0.415 nan 8.150 nan 0.000 0.474 130 N N -1.357 117.204 118.700 -0.233 0.000 2.629 130 N HA 0.468 5.209 4.740 0.002 0.000 0.279 130 N C -1.737 173.345 175.510 -0.714 0.000 1.344 130 N CA -0.557 52.248 53.050 -0.407 0.000 0.789 130 N CB 1.187 39.445 38.487 -0.383 0.000 1.508 130 N HN 0.090 nan 8.380 nan 0.000 0.516 131 L N 1.552 122.438 121.223 -0.560 0.000 2.264 131 L HA 0.406 4.747 4.340 0.002 0.000 0.289 131 L C -1.481 175.079 176.870 -0.517 0.000 1.044 131 L CA -0.345 54.221 54.840 -0.458 0.000 0.807 131 L CB -0.243 41.694 42.059 -0.203 0.000 1.192 131 L HN 0.374 nan 8.230 nan 0.000 0.425 132 Y N 6.309 126.586 120.300 -0.038 0.000 2.555 132 Y HA 0.586 5.137 4.550 0.002 0.000 0.326 132 Y C -0.474 175.382 175.900 -0.073 0.000 0.984 132 Y CA -1.015 57.056 58.100 -0.049 0.000 1.298 132 Y CB 1.215 39.640 38.460 -0.058 0.000 1.094 132 Y HN 0.499 nan 8.280 nan 0.000 0.500 133 L N 1.747 122.993 121.223 0.039 0.000 2.381 133 L HA 0.939 5.280 4.340 0.002 0.000 0.268 133 L C -0.742 176.130 176.870 0.004 0.000 0.997 133 L CA -0.199 54.644 54.840 0.005 0.000 0.818 133 L CB 2.265 44.313 42.059 -0.018 0.000 1.310 133 L HN 0.349 nan 8.230 nan 0.000 0.416 134 S N 5.094 120.807 115.700 0.022 0.000 2.548 134 S HA 0.790 5.261 4.470 0.002 0.000 0.286 134 S C -1.017 173.632 174.600 0.082 0.000 1.098 134 S CA -0.637 57.588 58.200 0.043 0.000 0.930 134 S CB 1.724 64.962 63.200 0.062 0.000 1.070 134 S HN 0.828 nan 8.310 nan 0.000 0.480 135 M N 3.036 122.697 119.600 0.101 0.000 2.446 135 M HA 0.604 5.085 4.480 0.002 0.000 0.294 135 M C -2.014 174.416 176.300 0.217 0.000 1.158 135 M CA -0.765 54.632 55.300 0.161 0.000 0.899 135 M CB 1.581 34.263 32.600 0.137 0.000 1.687 135 M HN 0.716 nan 8.290 nan 0.000 0.455 136 F N 4.769 124.798 119.950 0.132 0.000 2.397 136 F HA 0.712 5.239 4.527 0.002 0.000 0.331 136 F C -1.791 174.141 175.800 0.220 0.000 1.090 136 F CA -0.102 57.971 58.000 0.122 0.000 1.065 136 F CB 1.061 40.086 39.000 0.041 0.000 1.184 136 F HN 0.639 nan 8.300 nan 0.000 0.499 137 W N 7.737 128.304 121.300 -1.223 0.000 3.425 137 W HA 0.347 5.008 4.660 0.002 0.000 0.318 137 W C -1.657 174.268 176.519 -0.990 0.000 1.201 137 W CA -0.904 55.929 57.345 -0.852 0.000 1.212 137 W CB 1.908 31.156 29.460 -0.353 0.000 1.355 137 W HN 0.620 nan 8.180 nan 0.000 0.515 138 R N 5.585 125.523 120.500 -0.938 0.000 2.265 138 R HA 0.506 4.847 4.340 0.002 0.000 0.328 138 R C -1.332 174.910 176.300 -0.097 0.000 0.969 138 R CA -0.372 55.491 56.100 -0.394 0.000 0.832 138 R CB 0.773 30.948 30.300 -0.209 0.000 1.139 138 R HN 0.533 nan 8.270 nan 0.000 0.457 139 L N 4.754 126.024 121.223 0.078 0.000 2.265 139 L HA 0.236 4.577 4.340 0.002 0.000 0.289 139 L C 0.862 177.779 176.870 0.079 0.000 1.033 139 L CA -0.522 54.416 54.840 0.163 0.000 0.814 139 L CB 1.840 44.007 42.059 0.180 0.000 1.203 139 L HN 0.738 nan 8.230 nan 0.000 0.423 140 E N 1.815 122.053 120.200 0.064 0.000 2.347 140 E HA -0.151 4.200 4.350 0.002 0.000 0.196 140 E C 1.371 177.986 176.600 0.025 0.000 1.008 140 E CA 0.829 57.249 56.400 0.033 0.000 0.852 140 E CB 0.312 30.025 29.700 0.022 0.000 0.783 140 E HN 0.651 nan 8.360 nan 0.000 0.505 141 Q N -0.232 119.585 119.800 0.027 0.000 2.436 141 Q HA 0.099 4.440 4.340 0.002 0.000 0.209 141 Q C 0.912 176.927 176.000 0.025 0.000 0.965 141 Q CA 0.664 56.474 55.803 0.013 0.000 0.910 141 Q CB 0.268 29.001 28.738 -0.008 0.000 0.980 141 Q HN 0.302 nan 8.270 nan 0.000 0.491 142 G N -0.135 108.688 108.800 0.038 0.000 2.681 142 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 142 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 142 G C -2.097 172.827 174.900 0.041 0.000 1.353 142 G CA -0.464 44.657 45.100 0.035 0.000 0.872 142 G HN 0.086 nan 8.290 nan 0.000 0.557 143 P HA -0.006 nan 4.420 nan 0.000 0.217 143 P C 2.206 179.524 177.300 0.031 0.000 1.148 143 P CA 3.002 66.118 63.100 0.027 0.000 0.828 143 P CB -0.185 31.527 31.700 0.020 0.000 0.783 144 A N 0.294 123.135 122.820 0.033 0.000 1.940 144 A HA -0.138 4.183 4.320 0.002 0.000 0.219 144 A C 2.259 179.879 177.584 0.061 0.000 1.176 144 A CA 2.066 54.126 52.037 0.038 0.000 0.631 144 A CB -1.576 17.441 19.000 0.029 0.000 0.814 144 A HN 0.233 nan 8.150 nan 0.000 0.446 145 A N -0.722 122.149 122.820 0.086 0.000 2.235 145 A HA 0.409 4.730 4.320 0.002 0.000 0.208 145 A C 2.195 179.877 177.584 0.164 0.000 1.172 145 A CA 1.292 53.436 52.037 0.179 0.000 0.786 145 A CB -0.674 18.446 19.000 0.200 0.000 0.804 145 A HN 0.909 nan 8.150 nan 0.000 0.479 146 A N 0.092 122.946 122.820 0.058 0.000 1.902 146 A HA -0.089 4.232 4.320 0.002 0.000 0.217 146 A C 1.959 179.488 177.584 -0.092 0.000 1.181 146 A CA 1.614 53.639 52.037 -0.021 0.000 0.623 146 A CB -0.445 18.539 19.000 -0.026 0.000 0.818 146 A HN 0.456 nan 8.150 nan 0.000 0.443 147 I N 0.041 120.572 120.570 -0.065 0.000 2.252 147 I HA -0.120 4.051 4.170 0.002 0.000 0.245 147 I C 2.477 178.498 176.117 -0.160 0.000 1.102 147 I CA 1.439 62.667 61.300 -0.121 0.000 1.385 147 I CB -0.562 37.407 38.000 -0.053 0.000 1.064 147 I HN 0.280 nan 8.210 nan 0.000 0.414 148 G N 0.053 108.807 108.800 -0.076 0.000 2.440 148 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 148 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 148 G C 1.780 176.319 174.900 -0.601 0.000 1.154 148 G CA 1.031 46.054 45.100 -0.128 0.000 0.767 148 G HN 0.438 nan 8.290 nan 0.000 0.552 149 L N 0.664 121.452 121.223 -0.725 0.000 2.042 149 L HA -0.105 4.236 4.340 0.002 0.000 0.210 149 L C 3.004 179.527 176.870 -0.579 0.000 1.076 149 L CA 2.008 56.289 54.840 -0.932 0.000 0.749 149 L CB -0.265 41.478 42.059 -0.527 0.000 0.893 149 L HN 0.198 nan 8.230 nan 0.000 0.432 150 S N -0.206 115.267 115.700 -0.378 0.000 2.370 150 S HA -0.167 4.304 4.470 0.002 0.000 0.226 150 S C 1.837 176.299 174.600 -0.231 0.000 1.033 150 S CA 1.649 59.681 58.200 -0.280 0.000 1.011 150 S CB -0.404 62.640 63.200 -0.260 0.000 0.852 150 S HN 0.417 nan 8.310 nan 0.000 0.457 151 L N 0.847 121.913 121.223 -0.261 0.000 2.083 151 L HA -0.071 4.270 4.340 0.002 0.000 0.209 151 L C 2.320 179.142 176.870 -0.081 0.000 1.083 151 L CA 0.883 55.653 54.840 -0.116 0.000 0.752 151 L CB -0.854 41.035 42.059 -0.282 0.000 0.899 151 L HN 0.211 nan 8.230 nan 0.000 0.433 152 V N 0.313 119.988 119.914 -0.398 0.000 2.343 152 V HA -0.277 3.844 4.120 0.002 0.000 0.247 152 V C 2.371 178.250 176.094 -0.359 0.000 1.051 152 V CA 1.780 63.719 62.300 -0.602 0.000 1.036 152 V CB -0.274 30.930 31.823 -1.033 0.000 0.654 152 V HN 0.276 nan 8.190 nan 0.000 0.451 153 I N 0.753 121.134 120.570 -0.315 0.000 2.226 153 I HA -0.181 3.990 4.170 0.002 0.000 0.245 153 I C 2.542 178.598 176.117 -0.102 0.000 1.100 153 I CA 1.810 62.986 61.300 -0.207 0.000 1.374 153 I CB -0.796 37.080 38.000 -0.206 0.000 1.057 153 I HN 0.379 nan 8.210 nan 0.000 0.413 154 G N 0.649 109.427 108.800 -0.037 0.000 2.418 154 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 154 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 154 G C 1.708 176.614 174.900 0.010 0.000 1.158 154 G CA 0.608 45.722 45.100 0.024 0.000 0.771 154 G HN 0.309 nan 8.290 nan 0.000 0.545 155 I N 0.235 120.834 120.570 0.050 0.000 2.142 155 I HA -0.178 3.993 4.170 0.002 0.000 0.240 155 I C 2.814 178.949 176.117 0.030 0.000 1.078 155 I CA 0.689 62.021 61.300 0.053 0.000 1.343 155 I CB -0.300 37.798 38.000 0.164 0.000 1.046 155 I HN 0.033 nan 8.210 nan 0.000 0.405 156 V N 0.513 120.436 119.914 0.014 0.000 2.295 156 V HA -0.330 3.791 4.120 0.002 0.000 0.246 156 V C 2.469 178.558 176.094 -0.009 0.000 1.049 156 V CA 1.993 64.302 62.300 0.015 0.000 1.024 156 V CB -0.478 31.334 31.823 -0.017 0.000 0.648 156 V HN 0.378 nan 8.190 nan 0.000 0.447 157 M N -0.443 119.139 119.600 -0.029 0.000 2.108 157 M HA -0.194 4.287 4.480 0.002 0.000 0.261 157 M C 2.374 178.661 176.300 -0.023 0.000 1.066 157 M CA 2.173 57.456 55.300 -0.029 0.000 1.107 157 M CB -0.592 31.984 32.600 -0.039 0.000 1.356 157 M HN 0.438 nan 8.290 nan 0.000 0.406 158 A N 0.284 123.088 122.820 -0.027 0.000 1.877 158 A HA -0.192 4.129 4.320 0.002 0.000 0.216 158 A C 1.884 179.453 177.584 -0.025 0.000 1.186 158 A CA 1.808 53.825 52.037 -0.034 0.000 0.620 158 A CB -0.772 18.191 19.000 -0.061 0.000 0.822 158 A HN 0.533 nan 8.150 nan 0.000 0.443 159 E N -0.446 119.746 120.200 -0.014 0.000 2.118 159 E HA -0.148 4.203 4.350 0.002 0.000 0.195 159 E C 1.976 178.574 176.600 -0.004 0.000 0.992 159 E CA 1.344 57.741 56.400 -0.004 0.000 0.804 159 E CB -0.277 29.433 29.700 0.017 0.000 0.741 159 E HN 0.426 nan 8.360 nan 0.000 0.458 160 V N 1.260 121.171 119.914 -0.004 0.000 2.307 160 V HA -0.239 3.882 4.120 0.002 0.000 0.245 160 V C 2.275 178.364 176.094 -0.008 0.000 1.045 160 V CA 1.427 63.725 62.300 -0.004 0.000 1.024 160 V CB -0.375 31.444 31.823 -0.006 0.000 0.651 160 V HN 0.262 nan 8.190 nan 0.000 0.449 161 L N -0.586 120.630 121.223 -0.012 0.000 2.083 161 L HA -0.149 4.192 4.340 0.002 0.000 0.209 161 L C 2.794 179.656 176.870 -0.012 0.000 1.083 161 L CA 1.497 56.330 54.840 -0.012 0.000 0.752 161 L CB -0.640 41.411 42.059 -0.013 0.000 0.899 161 L HN 0.258 nan 8.230 nan 0.000 0.433 162 R N 0.430 120.920 120.500 -0.015 0.000 2.081 162 R HA -0.204 4.137 4.340 0.002 0.000 0.235 162 R C 2.305 178.598 176.300 -0.011 0.000 1.131 162 R CA 1.514 57.604 56.100 -0.016 0.000 0.960 162 R CB -0.344 29.944 30.300 -0.021 0.000 0.856 162 R HN 0.310 nan 8.270 nan 0.000 0.436 163 K N 1.327 121.722 120.400 -0.008 0.000 2.097 163 K HA -0.089 4.232 4.320 0.002 0.000 0.206 163 K C 1.780 178.378 176.600 -0.005 0.000 1.049 163 K CA 1.083 57.367 56.287 -0.005 0.000 0.933 163 K CB -0.019 32.479 32.500 -0.002 0.000 0.717 163 K HN 0.130 nan 8.250 nan 0.000 0.442 164 L N -0.419 120.801 121.223 -0.005 0.000 2.610 164 L HA 0.088 4.429 4.340 0.002 0.000 0.232 164 L C 1.211 178.078 176.870 -0.005 0.000 1.149 164 L CA 0.675 55.512 54.840 -0.004 0.000 0.872 164 L CB 0.169 42.225 42.059 -0.005 0.000 0.992 164 L HN 0.727 nan 8.230 nan 0.000 0.447 165 G N -0.713 108.083 108.800 -0.007 0.000 2.336 165 G HA2 -0.201 3.760 3.960 0.002 0.000 0.194 165 G HA3 -0.201 3.760 3.960 0.002 0.000 0.194 165 G C 0.428 175.322 174.900 -0.009 0.000 0.999 165 G CA -0.181 44.914 45.100 -0.007 0.000 0.669 165 G HN 0.334 nan 8.290 nan 0.000 0.482 166 A N 1.214 124.028 122.820 -0.010 0.000 2.671 166 A HA 0.538 4.859 4.320 0.002 0.000 0.306 166 A C 1.211 178.785 177.584 -0.016 0.000 1.473 166 A CA 0.779 52.808 52.037 -0.012 0.000 1.155 166 A CB -0.078 18.916 19.000 -0.010 0.000 1.123 166 A HN 0.175 nan 8.150 nan 0.000 0.545 167 D N 1.520 121.910 120.400 -0.017 0.000 2.182 167 D HA -0.119 4.522 4.640 0.002 0.000 0.201 167 D C 1.019 177.303 176.300 -0.027 0.000 0.986 167 D CA 1.531 55.519 54.000 -0.020 0.000 0.847 167 D CB 0.242 41.031 40.800 -0.018 0.000 0.942 167 D HN 0.639 nan 8.370 nan 0.000 0.467 168 K N 0.338 120.721 120.400 -0.028 0.000 2.514 168 K HA 0.185 4.506 4.320 0.002 0.000 0.207 168 K C -0.309 176.267 176.600 -0.040 0.000 1.035 168 K CA -0.189 56.077 56.287 -0.036 0.000 1.113 168 K CB 1.799 34.279 32.500 -0.034 0.000 0.846 168 K HN -0.084 nan 8.250 nan 0.000 0.491 169 V N 2.878 122.772 119.914 -0.035 0.000 2.617 169 V HA -0.047 4.074 4.120 0.002 0.000 0.304 169 V C 0.706 176.764 176.094 -0.059 0.000 1.040 169 V CA 0.519 62.800 62.300 -0.032 0.000 1.149 169 V CB -0.035 31.772 31.823 -0.026 0.000 0.914 169 V HN 0.303 nan 8.190 nan 0.000 0.487 170 R N 2.984 123.450 120.500 -0.056 0.000 2.912 170 R HA 0.804 5.145 4.340 0.002 0.000 0.262 170 R C -1.005 175.230 176.300 -0.108 0.000 1.057 170 R CA -0.845 55.176 56.100 -0.131 0.000 0.981 170 R CB 2.115 32.301 30.300 -0.191 0.000 1.201 170 R HN 0.584 nan 8.270 nan 0.000 0.484 171 V N -1.512 118.254 119.914 -0.245 0.000 2.732 171 V HA 0.599 4.721 4.120 0.002 0.000 0.310 171 V C -0.293 175.737 176.094 -0.106 0.000 1.053 171 V CA -0.855 61.334 62.300 -0.185 0.000 0.957 171 V CB 1.656 33.225 31.823 -0.424 0.000 1.018 171 V HN 0.733 nan 8.190 nan 0.000 0.452 172 K N 2.887 123.399 120.400 0.188 0.000 2.292 172 K HA 0.347 4.668 4.320 0.002 0.000 0.257 172 K C -1.201 175.742 176.600 0.572 0.000 0.940 172 K CA -0.648 55.876 56.287 0.394 0.000 0.811 172 K CB 1.634 34.428 32.500 0.489 0.000 1.120 172 K HN 0.919 nan 8.250 nan 0.000 0.428 173 W N 7.984 129.606 121.300 0.536 0.000 2.368 173 W HA 0.183 4.844 4.660 0.001 0.000 0.316 173 W C -2.009 174.629 176.519 0.198 0.000 1.375 173 W CA -1.454 56.127 57.345 0.392 0.000 1.261 173 W CB 1.111 30.744 29.460 0.289 0.000 1.298 173 W HN 0.521 nan 8.180 nan 0.000 0.539 174 P HA 0.155 nan 4.420 nan 0.000 0.282 174 P C -0.810 176.373 177.300 -0.196 0.000 1.327 174 P CA 0.316 63.018 63.100 -0.664 0.000 0.949 174 P CB 0.744 31.719 31.700 -1.208 0.000 1.445 175 N N 0.769 119.421 118.700 -0.081 0.000 2.284 175 N HA 0.341 5.082 4.740 0.002 0.000 0.289 175 N C -1.248 174.319 175.510 0.096 0.000 1.179 175 N CA 0.144 53.183 53.050 -0.019 0.000 0.774 175 N CB 1.561 39.992 38.487 -0.092 0.000 1.548 175 N HN -0.183 nan 8.380 nan 0.000 0.473 176 D N 0.144 120.587 120.400 0.072 0.000 10.667 176 D HA -0.089 4.552 4.640 0.002 0.000 0.323 176 D C -1.096 175.311 176.300 0.179 0.000 3.148 176 D CA 0.171 54.238 54.000 0.112 0.000 2.769 176 D CB -0.094 40.839 40.800 0.222 0.000 1.233 176 D HN 0.293 nan 8.370 nan 0.000 0.949 177 L N 1.035 122.304 121.223 0.077 0.000 2.329 177 L HA 0.633 4.974 4.340 0.002 0.000 0.279 177 L C -0.476 176.378 176.870 -0.028 0.000 1.014 177 L CA -0.808 54.077 54.840 0.075 0.000 0.814 177 L CB 1.072 43.137 42.059 0.009 0.000 1.257 177 L HN 0.323 nan 8.230 nan 0.000 0.424 178 Y N 2.702 122.993 120.300 -0.016 0.000 2.485 178 Y HA 0.661 5.212 4.550 0.002 0.000 0.345 178 Y C -0.610 175.265 175.900 -0.043 0.000 0.998 178 Y CA -0.802 57.290 58.100 -0.014 0.000 1.059 178 Y CB 2.273 40.690 38.460 -0.072 0.000 1.234 178 Y HN 0.294 nan 8.280 nan 0.000 0.461 179 L N 2.711 123.986 121.223 0.086 0.000 2.476 179 L HA 0.423 4.764 4.340 0.002 0.000 0.269 179 L C -0.566 176.330 176.870 0.043 0.000 0.965 179 L CA -0.701 54.161 54.840 0.036 0.000 0.845 179 L CB 1.726 43.785 42.059 0.001 0.000 1.259 179 L HN 0.794 nan 8.230 nan 0.000 0.403 180 Q N 3.055 122.872 119.800 0.028 0.000 2.453 180 Q HA -0.229 4.112 4.340 0.002 0.000 0.294 180 Q C -0.110 175.933 176.000 0.072 0.000 1.295 180 Q CA 1.110 56.927 55.803 0.024 0.000 0.853 180 Q CB -0.899 27.837 28.738 -0.004 0.000 1.193 180 Q HN 0.858 nan 8.270 nan 0.000 0.461 181 D N -2.093 118.386 120.400 0.132 0.000 3.059 181 D HA -0.211 4.430 4.640 0.002 0.000 0.220 181 D C -0.414 176.118 176.300 0.387 0.000 1.169 181 D CA 1.782 55.929 54.000 0.244 0.000 0.902 181 D CB -0.359 40.529 40.800 0.147 0.000 1.116 181 D HN 0.584 nan 8.370 nan 0.000 0.417 182 R N 0.185 120.844 120.500 0.265 0.000 2.803 182 R HA 0.477 4.818 4.340 0.002 0.000 0.276 182 R C 0.295 176.522 176.300 -0.122 0.000 0.978 182 R CA -0.921 55.257 56.100 0.129 0.000 0.939 182 R CB 1.881 32.190 30.300 0.014 0.000 1.179 182 R HN -0.164 nan 8.270 nan 0.000 0.472 183 K N 2.020 122.277 120.400 -0.239 0.000 2.402 183 K HA -0.008 4.313 4.320 0.002 0.000 0.285 183 K C 0.642 177.201 176.600 -0.069 0.000 1.054 183 K CA -0.010 56.036 56.287 -0.401 0.000 1.001 183 K CB 0.712 33.142 32.500 -0.115 0.000 0.946 183 K HN 0.344 nan 8.250 nan 0.000 0.473 184 L N 3.942 125.104 121.223 -0.103 0.000 2.221 184 L HA 0.230 4.571 4.340 0.002 0.000 0.202 184 L C -0.035 176.906 176.870 0.119 0.000 1.074 184 L CA 1.115 55.975 54.840 0.034 0.000 0.795 184 L CB 0.347 42.404 42.059 -0.004 0.000 0.960 184 L HN 0.584 nan 8.230 nan 0.000 0.458 185 A N -1.077 121.787 122.820 0.074 0.000 2.427 185 A HA 0.715 5.036 4.320 0.002 0.000 0.298 185 A C -0.319 177.248 177.584 -0.029 0.000 1.036 185 A CA -0.026 52.056 52.037 0.075 0.000 0.701 185 A CB 0.824 19.826 19.000 0.005 0.000 1.250 185 A HN 0.245 nan 8.150 nan 0.000 0.412 186 G N 0.918 109.556 108.800 -0.270 0.000 2.348 186 G HA2 0.591 4.552 3.960 0.002 0.000 0.312 186 G HA3 0.591 4.552 3.960 0.002 0.000 0.312 186 G C -0.672 173.937 174.900 -0.486 0.000 1.126 186 G CA -0.408 44.344 45.100 -0.581 0.000 0.865 186 G HN 0.662 nan 8.290 nan 0.000 0.474 187 I N 1.961 122.358 120.570 -0.289 0.000 2.447 187 I HA 0.293 4.464 4.170 0.002 0.000 0.287 187 I C -1.086 174.913 176.117 -0.196 0.000 1.023 187 I CA -0.773 60.394 61.300 -0.222 0.000 1.083 187 I CB 2.211 40.129 38.000 -0.136 0.000 1.245 187 I HN 0.263 nan 8.210 nan 0.000 0.434 188 L N 8.485 129.591 121.223 -0.196 0.000 2.342 188 L HA 0.537 4.878 4.340 0.002 0.000 0.276 188 L C -1.079 175.723 176.870 -0.113 0.000 0.997 188 L CA -0.364 54.387 54.840 -0.149 0.000 0.838 188 L CB 1.559 43.525 42.059 -0.154 0.000 1.224 188 L HN 0.287 nan 8.230 nan 0.000 0.416 189 V N 5.274 125.124 119.914 -0.106 0.000 2.350 189 V HA 0.479 4.600 4.120 0.002 0.000 0.276 189 V C -0.082 175.973 176.094 -0.065 0.000 1.028 189 V CA -0.515 61.731 62.300 -0.090 0.000 0.860 189 V CB 1.115 32.868 31.823 -0.116 0.000 0.990 189 V HN 0.784 nan 8.190 nan 0.000 0.453 190 E N 5.968 126.145 120.200 -0.037 0.000 2.263 190 E HA 0.868 5.219 4.350 0.002 0.000 0.264 190 E C -0.879 175.720 176.600 -0.001 0.000 0.923 190 E CA -0.880 55.509 56.400 -0.020 0.000 0.802 190 E CB 3.052 32.747 29.700 -0.008 0.000 1.228 190 E HN 0.612 nan 8.360 nan 0.000 0.417 191 L N -1.817 119.409 121.223 0.004 0.000 2.622 191 L HA 0.726 5.067 4.340 0.002 0.000 0.258 191 L C -1.141 175.744 176.870 0.025 0.000 0.996 191 L CA -0.810 54.042 54.840 0.020 0.000 0.858 191 L CB 2.395 44.459 42.059 0.008 0.000 1.449 191 L HN 0.681 nan 8.230 nan 0.000 0.411 192 T N -1.256 113.322 114.554 0.039 0.000 2.900 192 T HA 0.973 5.324 4.350 0.002 0.000 0.295 192 T C -0.141 174.581 174.700 0.037 0.000 1.044 192 T CA -0.154 61.967 62.100 0.034 0.000 0.995 192 T CB 1.795 70.686 68.868 0.038 0.000 1.072 192 T HN 1.426 nan 8.240 nan 0.000 0.473 193 G N 1.173 109.990 108.800 0.028 0.000 0.000 193 G HA2 0.614 4.575 3.960 0.002 0.000 0.000 193 G HA3 0.614 4.575 3.960 0.002 0.000 0.000 193 G C -2.309 172.603 174.900 0.020 0.000 0.000 193 G CA -1.263 43.854 45.100 0.028 0.000 0.000 193 G HN 0.877 nan 8.290 nan 0.000 0.000 194 K N 0.059 120.470 120.400 0.018 0.000 2.513 194 K HA 0.573 4.894 4.320 0.002 0.000 0.251 194 K C -0.364 176.244 176.600 0.013 0.000 0.939 194 K CA -0.865 55.431 56.287 0.014 0.000 0.793 194 K CB 2.014 34.521 32.500 0.011 0.000 1.241 194 K HN 0.800 nan 8.250 nan 0.000 0.431 195 T N -0.764 113.797 114.554 0.011 0.000 2.908 195 T HA 0.314 4.665 4.350 0.002 0.000 0.301 195 T C 1.148 175.854 174.700 0.009 0.000 1.019 195 T CA 0.577 62.684 62.100 0.011 0.000 1.152 195 T CB 0.457 69.330 68.868 0.009 0.000 0.966 195 T HN 1.066 nan 8.240 nan 0.000 0.540 196 G N 1.803 110.608 108.800 0.009 0.000 2.141 196 G HA2 -0.155 3.806 3.960 0.002 0.000 0.231 196 G HA3 -0.155 3.806 3.960 0.002 0.000 0.231 196 G C -0.237 174.668 174.900 0.008 0.000 0.984 196 G CA 0.156 45.260 45.100 0.007 0.000 0.660 196 G HN 1.042 nan 8.290 nan 0.000 0.525 197 D N -0.963 119.443 120.400 0.011 0.000 2.812 197 D HA 0.760 5.401 4.640 0.002 0.000 0.318 197 D C 0.740 177.051 176.300 0.018 0.000 1.234 197 D CA 0.490 54.497 54.000 0.012 0.000 0.989 197 D CB 0.903 41.711 40.800 0.012 0.000 1.442 197 D HN 0.769 nan 8.370 nan 0.000 0.537 198 A N -0.395 122.438 122.820 0.021 0.000 2.346 198 A HA 0.633 4.954 4.320 0.002 0.000 0.255 198 A C -0.329 177.275 177.584 0.034 0.000 1.113 198 A CA 0.484 52.538 52.037 0.028 0.000 0.798 198 A CB -0.026 18.991 19.000 0.028 0.000 1.073 198 A HN 0.598 nan 8.150 nan 0.000 0.502 199 A N -0.283 122.561 122.820 0.040 0.000 2.393 199 A HA 0.631 4.952 4.320 0.002 0.000 0.306 199 A C -0.999 176.608 177.584 0.038 0.000 1.050 199 A CA -0.547 51.515 52.037 0.041 0.000 0.724 199 A CB 1.205 20.230 19.000 0.041 0.000 1.248 199 A HN 0.712 nan 8.150 nan 0.000 0.424 200 Q N 1.101 120.939 119.800 0.063 0.000 2.347 200 Q HA 0.660 5.001 4.340 0.002 0.000 0.262 200 Q C -0.978 175.055 176.000 0.054 0.000 0.980 200 Q CA 0.364 56.231 55.803 0.106 0.000 0.867 200 Q CB 1.494 30.399 28.738 0.278 0.000 1.242 200 Q HN 0.652 nan 8.270 nan 0.000 0.453 201 I N 1.943 122.451 120.570 -0.102 0.000 2.474 201 I HA 0.510 4.681 4.170 0.002 0.000 0.294 201 I C -0.794 175.307 176.117 -0.026 0.000 1.005 201 I CA -1.168 60.102 61.300 -0.050 0.000 1.113 201 I CB 1.911 39.884 38.000 -0.044 0.000 1.289 201 I HN 0.203 nan 8.210 nan 0.000 0.436 202 V N 7.153 127.099 119.914 0.053 0.000 2.407 202 V HA 0.434 4.555 4.120 0.002 0.000 0.291 202 V C -0.126 175.985 176.094 0.027 0.000 1.018 202 V CA -0.437 61.922 62.300 0.098 0.000 0.842 202 V CB 1.683 33.585 31.823 0.132 0.000 0.996 202 V HN 0.458 nan 8.190 nan 0.000 0.426 203 I N 4.228 124.809 120.570 0.019 0.000 2.315 203 I HA 0.622 4.793 4.170 0.002 0.000 0.291 203 I C 0.857 176.956 176.117 -0.029 0.000 1.006 203 I CA 0.064 61.345 61.300 -0.032 0.000 1.265 203 I CB 1.530 39.500 38.000 -0.051 0.000 1.387 203 I HN 0.691 nan 8.210 nan 0.000 0.475 204 G N 4.631 113.390 108.800 -0.068 0.000 2.416 204 G HA2 0.757 4.718 3.960 0.002 0.000 0.324 204 G HA3 0.757 4.718 3.960 0.002 0.000 0.324 204 G C -1.177 173.640 174.900 -0.139 0.000 1.194 204 G CA -0.517 44.531 45.100 -0.086 0.000 0.922 204 G HN 0.735 nan 8.290 nan 0.000 0.467 205 A N 1.162 123.909 122.820 -0.121 0.000 2.356 205 A HA 0.851 5.172 4.320 0.002 0.000 0.310 205 A C 0.092 177.593 177.584 -0.139 0.000 1.075 205 A CA -0.317 51.631 52.037 -0.149 0.000 0.746 205 A CB 1.803 20.747 19.000 -0.094 0.000 1.221 205 A HN 1.478 nan 8.150 nan 0.000 0.443 206 G N 2.545 111.199 108.800 -0.243 0.000 2.866 206 G HA2 0.539 4.500 3.960 0.002 0.000 0.318 206 G HA3 0.539 4.500 3.960 0.002 0.000 0.318 206 G C -0.502 174.466 174.900 0.113 0.000 1.336 206 G CA -0.265 44.801 45.100 -0.056 0.000 1.067 206 G HN 0.617 nan 8.290 nan 0.000 0.515 207 I N 2.186 122.801 120.570 0.076 0.000 2.312 207 I HA 0.194 4.365 4.170 0.002 0.000 0.290 207 I C -0.588 175.585 176.117 0.094 0.000 1.008 207 I CA -1.049 60.296 61.300 0.075 0.000 1.226 207 I CB 1.318 39.313 38.000 -0.007 0.000 1.371 207 I HN 0.249 nan 8.210 nan 0.000 0.468 208 N N 7.236 126.041 118.700 0.174 0.000 2.475 208 N HA 0.295 5.036 4.740 0.002 0.000 0.267 208 N C 0.258 175.824 175.510 0.093 0.000 1.169 208 N CA 0.155 53.300 53.050 0.158 0.000 0.947 208 N CB 2.036 40.669 38.487 0.244 0.000 1.061 208 N HN 0.639 nan 8.380 nan 0.000 0.466 209 M N 0.624 120.258 119.600 0.057 0.000 3.103 209 M HA 0.237 4.718 4.480 0.002 0.000 0.208 209 M C 1.258 177.595 176.300 0.061 0.000 1.849 209 M CA 0.206 55.528 55.300 0.037 0.000 1.378 209 M CB 0.019 32.611 32.600 -0.013 0.000 1.142 209 M HN 0.497 nan 8.290 nan 0.000 0.600 210 A N 0.077 122.931 122.820 0.057 0.000 2.390 210 A HA 0.363 4.684 4.320 0.002 0.000 0.232 210 A C 0.890 178.543 177.584 0.114 0.000 1.233 210 A CA -0.426 51.656 52.037 0.076 0.000 0.907 210 A CB -0.167 18.866 19.000 0.055 0.000 0.967 210 A HN 0.526 nan 8.150 nan 0.000 0.512 211 M N 1.034 120.716 119.600 0.137 0.000 2.327 211 M HA 0.062 4.543 4.480 0.002 0.000 0.353 211 M C 0.460 176.923 176.300 0.271 0.000 1.539 211 M CA 0.471 55.872 55.300 0.169 0.000 1.039 211 M CB 0.346 33.026 32.600 0.135 0.000 1.967 211 M HN 0.323 nan 8.290 nan 0.000 0.459 212 R N 3.268 123.903 120.500 0.225 0.000 2.237 212 R HA 0.207 4.548 4.340 0.002 0.000 0.195 212 R C 0.091 176.587 176.300 0.326 0.000 0.956 212 R CA 0.521 56.776 56.100 0.258 0.000 1.029 212 R CB 0.531 30.926 30.300 0.159 0.000 0.972 212 R HN 0.663 nan 8.270 nan 0.000 0.493 213 R N -0.414 120.214 120.500 0.213 0.000 2.799 213 R HA 0.400 4.741 4.340 0.002 0.000 0.270 213 R C -1.263 174.959 176.300 -0.129 0.000 1.010 213 R CA -0.690 55.485 56.100 0.125 0.000 0.916 213 R CB 2.598 32.954 30.300 0.094 0.000 1.228 213 R HN -0.087 nan 8.270 nan 0.000 0.469 214 V N -1.925 117.785 119.914 -0.340 0.000 3.040 214 V HA 0.578 4.699 4.120 0.002 0.000 0.312 214 V C -0.661 175.020 176.094 -0.688 0.000 1.115 214 V CA -1.020 60.834 62.300 -0.743 0.000 0.998 214 V CB 2.159 33.266 31.823 -1.194 0.000 1.042 214 V HN 0.533 nan 8.190 nan 0.000 0.433 215 E N 2.191 121.712 120.200 -1.132 0.000 2.029 215 E HA 0.189 4.540 4.350 0.002 0.000 0.276 215 E C 1.189 177.491 176.600 -0.497 0.000 1.163 215 E CA 0.195 56.205 56.400 -0.650 0.000 0.909 215 E CB 0.939 30.291 29.700 -0.581 0.000 1.046 215 E HN 0.817 nan 8.360 nan 0.000 0.406 216 E N 1.153 121.178 120.200 -0.292 0.000 2.284 216 E HA -0.205 4.146 4.350 0.002 0.000 0.200 216 E C 1.154 177.660 176.600 -0.157 0.000 1.008 216 E CA 1.349 57.635 56.400 -0.190 0.000 0.829 216 E CB 0.016 29.660 29.700 -0.093 0.000 0.744 216 E HN 0.336 nan 8.360 nan 0.000 0.491 217 S N -0.307 115.300 115.700 -0.156 0.000 2.593 217 S HA 0.100 4.571 4.470 0.002 0.000 0.217 217 S C 1.672 176.202 174.600 -0.118 0.000 0.966 217 S CA -0.033 58.103 58.200 -0.106 0.000 0.914 217 S CB 0.487 63.645 63.200 -0.070 0.000 0.776 217 S HN 0.045 nan 8.310 nan 0.000 0.523 218 V N 0.092 119.887 119.914 -0.199 0.000 2.911 218 V HA 0.260 4.381 4.120 0.002 0.000 0.237 218 V C 0.448 176.426 176.094 -0.193 0.000 1.156 218 V CA 0.212 62.406 62.300 -0.177 0.000 1.180 218 V CB 0.408 32.100 31.823 -0.219 0.000 0.932 218 V HN 0.405 nan 8.190 nan 0.000 0.483 219 V N 3.385 123.115 119.914 -0.307 0.000 2.277 219 V HA 0.305 4.426 4.120 0.002 0.000 0.269 219 V C 0.374 176.386 176.094 -0.137 0.000 1.036 219 V CA -0.212 61.930 62.300 -0.264 0.000 0.821 219 V CB 0.485 32.010 31.823 -0.497 0.000 1.052 219 V HN 0.700 nan 8.190 nan 0.000 0.462 220 N N 2.606 121.281 118.700 -0.041 0.000 2.250 220 N HA 0.108 4.849 4.740 0.002 0.000 0.190 220 N C 0.529 176.082 175.510 0.072 0.000 1.116 220 N CA -0.185 52.871 53.050 0.011 0.000 0.881 220 N CB 0.257 38.748 38.487 0.006 0.000 1.006 220 N HN 0.628 nan 8.380 nan 0.000 0.491 221 Q N 0.004 119.864 119.800 0.099 0.000 2.166 221 Q HA 0.626 4.967 4.340 0.002 0.000 0.226 221 Q C 0.528 176.658 176.000 0.217 0.000 0.989 221 Q CA -0.701 55.188 55.803 0.144 0.000 0.966 221 Q CB 0.610 29.442 28.738 0.157 0.000 1.173 221 Q HN 0.316 nan 8.270 nan 0.000 0.509 222 G N 0.059 108.976 108.800 0.196 0.000 2.527 222 G HA2 0.351 4.312 3.960 0.002 0.000 0.248 222 G HA3 0.351 4.312 3.960 0.002 0.000 0.248 222 G C -1.121 173.926 174.900 0.244 0.000 1.231 222 G CA -0.394 44.806 45.100 0.167 0.000 0.838 222 G HN 0.520 nan 8.290 nan 0.000 0.570 223 W N 0.471 121.772 121.300 0.003 0.000 3.137 223 W HA 0.741 5.402 4.660 0.002 0.000 0.324 223 W C -1.933 174.583 176.519 -0.005 0.000 1.253 223 W CA -1.586 55.749 57.345 -0.017 0.000 1.183 223 W CB 1.005 30.441 29.460 -0.041 0.000 1.424 223 W HN 0.649 nan 8.180 nan 0.000 0.566 224 I N 1.818 122.437 120.570 0.081 0.000 2.908 224 I HA 0.556 4.727 4.170 0.002 0.000 0.300 224 I C -0.689 175.486 176.117 0.098 0.000 1.385 224 I CA -0.268 60.975 61.300 -0.095 0.000 1.004 224 I CB 2.526 40.454 38.000 -0.120 0.000 1.309 224 I HN 0.622 nan 8.210 nan 0.000 0.449 225 T N 2.915 117.504 114.554 0.057 0.000 2.940 225 T HA 0.477 4.828 4.350 0.002 0.000 0.288 225 T C 0.987 175.715 174.700 0.046 0.000 1.045 225 T CA -0.817 61.347 62.100 0.107 0.000 1.018 225 T CB 1.579 70.540 68.868 0.156 0.000 1.151 225 T HN 0.583 nan 8.240 nan 0.000 0.529 226 L N 0.305 121.556 121.223 0.047 0.000 2.083 226 L HA -0.104 4.237 4.340 0.002 0.000 0.209 226 L C 3.182 180.062 176.870 0.016 0.000 1.083 226 L CA 1.264 56.117 54.840 0.022 0.000 0.752 226 L CB -0.582 41.487 42.059 0.017 0.000 0.899 226 L HN 0.788 nan 8.230 nan 0.000 0.433 227 Q N 0.008 119.824 119.800 0.027 0.000 2.096 227 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 227 Q C 2.035 178.039 176.000 0.007 0.000 0.982 227 Q CA 1.632 57.448 55.803 0.022 0.000 0.850 227 Q CB -0.059 28.701 28.738 0.037 0.000 0.901 227 Q HN 0.549 nan 8.270 nan 0.000 0.422 228 E N -0.189 120.009 120.200 -0.003 0.000 2.268 228 E HA -0.115 4.236 4.350 0.002 0.000 0.195 228 E C 1.264 177.850 176.600 -0.024 0.000 0.995 228 E CA 0.669 57.053 56.400 -0.027 0.000 0.836 228 E CB 0.043 29.704 29.700 -0.065 0.000 0.763 228 E HN 0.269 nan 8.360 nan 0.000 0.491 229 A N 0.212 123.024 122.820 -0.015 0.000 2.302 229 A HA 0.284 4.605 4.320 0.002 0.000 0.219 229 A C 1.637 179.216 177.584 -0.009 0.000 1.243 229 A CA 0.680 52.709 52.037 -0.014 0.000 0.856 229 A CB -0.375 18.619 19.000 -0.010 0.000 0.893 229 A HN 0.308 nan 8.150 nan 0.000 0.491 230 G N -1.087 107.709 108.800 -0.007 0.000 2.184 230 G HA2 -0.217 3.744 3.960 0.002 0.000 0.264 230 G HA3 -0.217 3.744 3.960 0.002 0.000 0.264 230 G C -0.041 174.859 174.900 0.000 0.000 0.975 230 G CA 0.391 45.489 45.100 -0.003 0.000 0.642 230 G HN 0.349 nan 8.290 nan 0.000 0.536 231 I N 1.313 121.884 120.570 0.001 0.000 2.312 231 I HA 0.362 4.533 4.170 0.002 0.000 0.290 231 I C 0.120 176.240 176.117 0.006 0.000 1.008 231 I CA -2.161 59.140 61.300 0.002 0.000 1.226 231 I CB 1.063 39.062 38.000 -0.000 0.000 1.371 231 I HN 0.178 nan 8.210 nan 0.000 0.468 232 N N 7.763 126.466 118.700 0.006 0.000 2.936 232 N HA 0.413 5.154 4.740 0.002 0.000 0.243 232 N C -1.161 174.352 175.510 0.005 0.000 1.149 232 N CA -0.213 52.842 53.050 0.008 0.000 0.914 232 N CB 0.284 38.777 38.487 0.011 0.000 1.179 232 N HN 0.454 nan 8.380 nan 0.000 0.502 233 L N 0.252 121.476 121.223 0.002 0.000 2.375 233 L HA 0.424 4.765 4.340 0.002 0.000 0.268 233 L C 0.607 177.474 176.870 -0.005 0.000 1.058 233 L CA -1.007 53.831 54.840 -0.002 0.000 0.803 233 L CB 1.074 43.129 42.059 -0.007 0.000 1.212 233 L HN 0.394 nan 8.230 nan 0.000 0.451 234 D N 1.134 121.531 120.400 -0.005 0.000 2.308 234 D HA 0.076 4.717 4.640 0.002 0.000 0.251 234 D C 0.803 177.093 176.300 -0.017 0.000 1.127 234 D CA -0.198 53.797 54.000 -0.007 0.000 0.876 234 D CB 1.228 42.027 40.800 -0.003 0.000 1.176 234 D HN 0.449 nan 8.370 nan 0.000 0.446 235 R N 2.760 123.244 120.500 -0.026 0.000 2.096 235 R HA -0.102 4.239 4.340 0.002 0.000 0.235 235 R C 1.699 177.976 176.300 -0.037 0.000 1.127 235 R CA 0.858 56.932 56.100 -0.044 0.000 0.968 235 R CB -0.001 30.259 30.300 -0.066 0.000 0.861 235 R HN 0.523 nan 8.270 nan 0.000 0.440 236 N N -0.039 118.646 118.700 -0.025 0.000 2.142 236 N HA -0.115 4.626 4.740 0.002 0.000 0.186 236 N C 1.714 177.216 175.510 -0.013 0.000 1.023 236 N CA 1.556 54.595 53.050 -0.019 0.000 0.852 236 N CB -0.425 38.056 38.487 -0.011 0.000 0.998 236 N HN 0.127 nan 8.380 nan 0.000 0.424 237 T N 2.034 116.582 114.554 -0.010 0.000 2.708 237 T HA -0.100 4.251 4.350 0.002 0.000 0.266 237 T C 1.960 176.654 174.700 -0.009 0.000 1.037 237 T CA 0.680 62.776 62.100 -0.006 0.000 1.146 237 T CB -0.307 68.559 68.868 -0.004 0.000 0.865 237 T HN 0.054 nan 8.240 nan 0.000 0.435 238 L N 1.336 122.551 121.223 -0.015 0.000 2.046 238 L HA 0.102 4.443 4.340 0.002 0.000 0.208 238 L C 2.572 179.432 176.870 -0.018 0.000 1.077 238 L CA 1.937 56.766 54.840 -0.017 0.000 0.747 238 L CB -1.163 40.881 42.059 -0.025 0.000 0.896 238 L HN 0.219 nan 8.230 nan 0.000 0.432 239 A N -0.413 122.393 122.820 -0.023 0.000 1.883 239 A HA -0.152 4.169 4.320 0.002 0.000 0.217 239 A C 2.470 180.050 177.584 -0.006 0.000 1.186 239 A CA 2.059 54.084 52.037 -0.020 0.000 0.624 239 A CB -1.248 17.737 19.000 -0.026 0.000 0.822 239 A HN 0.577 nan 8.150 nan 0.000 0.444 240 A N -0.775 122.044 122.820 -0.003 0.000 1.902 240 A HA -0.152 4.170 4.320 0.002 0.000 0.217 240 A C 2.294 179.883 177.584 0.009 0.000 1.181 240 A CA 2.094 54.135 52.037 0.007 0.000 0.623 240 A CB -0.547 18.457 19.000 0.006 0.000 0.818 240 A HN 0.645 nan 8.150 nan 0.000 0.443 241 M N -0.447 119.155 119.600 0.004 0.000 2.067 241 M HA -0.113 4.368 4.480 0.002 0.000 0.260 241 M C 1.983 178.286 176.300 0.004 0.000 1.069 241 M CA 1.793 57.095 55.300 0.004 0.000 1.117 241 M CB -0.318 32.282 32.600 0.000 0.000 1.334 241 M HN 0.404 nan 8.290 nan 0.000 0.407 242 L N -0.039 121.182 121.223 -0.003 0.000 2.012 242 L HA -0.251 4.090 4.340 0.002 0.000 0.210 242 L C 2.446 179.318 176.870 0.002 0.000 1.073 242 L CA 1.478 56.313 54.840 -0.007 0.000 0.748 242 L CB -0.799 41.250 42.059 -0.017 0.000 0.891 242 L HN 0.424 nan 8.230 nan 0.000 0.431 243 I N -0.421 120.157 120.570 0.013 0.000 2.163 243 I HA -0.346 3.825 4.170 0.002 0.000 0.243 243 I C 2.913 179.057 176.117 0.045 0.000 1.085 243 I CA 1.369 62.690 61.300 0.035 0.000 1.347 243 I CB -0.369 37.656 38.000 0.042 0.000 1.044 243 I HN 0.283 nan 8.210 nan 0.000 0.408 244 R N 0.921 121.443 120.500 0.037 0.000 2.081 244 R HA -0.188 4.153 4.340 0.002 0.000 0.235 244 R C 2.021 178.342 176.300 0.035 0.000 1.131 244 R CA 1.561 57.686 56.100 0.042 0.000 0.960 244 R CB -0.108 30.212 30.300 0.033 0.000 0.856 244 R HN 0.374 nan 8.270 nan 0.000 0.436 245 E N 0.612 120.824 120.200 0.019 0.000 2.112 245 E HA -0.123 4.228 4.350 0.002 0.000 0.190 245 E C 2.183 178.777 176.600 -0.011 0.000 0.979 245 E CA 0.807 57.214 56.400 0.011 0.000 0.814 245 E CB -0.060 29.644 29.700 0.007 0.000 0.762 245 E HN 0.415 nan 8.360 nan 0.000 0.460 246 L N 0.399 121.605 121.223 -0.028 0.000 2.109 246 L HA -0.102 4.239 4.340 0.002 0.000 0.207 246 L C 2.656 179.451 176.870 -0.125 0.000 1.086 246 L CA 0.877 55.663 54.840 -0.089 0.000 0.760 246 L CB -0.285 41.726 42.059 -0.081 0.000 0.910 246 L HN 0.006 nan 8.230 nan 0.000 0.437 247 R N 0.085 120.579 120.500 -0.011 0.000 2.073 247 R HA -0.152 4.189 4.340 0.002 0.000 0.234 247 R C 2.470 178.781 176.300 0.018 0.000 1.134 247 R CA 1.516 57.656 56.100 0.067 0.000 0.952 247 R CB -0.546 29.867 30.300 0.189 0.000 0.850 247 R HN 0.344 nan 8.270 nan 0.000 0.433 248 A N 0.958 123.799 122.820 0.035 0.000 1.933 248 A HA -0.111 4.210 4.320 0.002 0.000 0.218 248 A C 2.313 179.916 177.584 0.031 0.000 1.175 248 A CA 1.712 53.778 52.037 0.048 0.000 0.628 248 A CB -0.614 18.417 19.000 0.050 0.000 0.814 248 A HN 0.426 nan 8.150 nan 0.000 0.444 249 A N -0.547 122.271 122.820 -0.003 0.000 1.968 249 A HA 0.085 4.406 4.320 0.002 0.000 0.217 249 A C 2.073 179.625 177.584 -0.054 0.000 1.169 249 A CA 1.297 53.362 52.037 0.047 0.000 0.638 249 A CB -0.456 18.544 19.000 0.001 0.000 0.812 249 A HN 0.459 nan 8.150 nan 0.000 0.446 250 L N -0.669 120.362 121.223 -0.319 0.000 2.240 250 L HA -0.073 4.268 4.340 0.002 0.000 0.211 250 L C 2.449 179.174 176.870 -0.241 0.000 1.106 250 L CA 0.596 55.093 54.840 -0.572 0.000 0.793 250 L CB -0.338 40.766 42.059 -1.591 0.000 0.927 250 L HN 0.319 nan 8.230 nan 0.000 0.446 251 E N 0.299 120.468 120.200 -0.052 0.000 2.028 251 E HA -0.213 4.138 4.350 0.002 0.000 0.191 251 E C 2.209 178.883 176.600 0.124 0.000 0.988 251 E CA 0.974 57.471 56.400 0.161 0.000 0.799 251 E CB -0.317 29.484 29.700 0.169 0.000 0.755 251 E HN 0.317 nan 8.360 nan 0.000 0.447 252 L N 0.579 121.876 121.223 0.122 0.000 2.042 252 L HA -0.174 4.167 4.340 0.002 0.000 0.210 252 L C 2.337 179.328 176.870 0.202 0.000 1.076 252 L CA 1.489 56.418 54.840 0.149 0.000 0.749 252 L CB -0.592 41.569 42.059 0.170 0.000 0.893 252 L HN 0.063 nan 8.230 nan 0.000 0.432 253 F N 1.185 121.193 119.950 0.096 0.000 2.113 253 F HA -0.207 4.321 4.527 0.002 0.000 0.297 253 F C 2.519 178.336 175.800 0.028 0.000 1.103 253 F CA 1.868 59.905 58.000 0.062 0.000 1.248 253 F CB -0.299 38.628 39.000 -0.123 0.000 0.999 253 F HN 0.156 nan 8.300 nan 0.000 0.475 254 E N -0.422 119.736 120.200 -0.070 0.000 2.070 254 E HA -0.322 4.029 4.350 0.002 0.000 0.197 254 E C 2.129 178.660 176.600 -0.116 0.000 1.004 254 E CA 1.796 58.154 56.400 -0.070 0.000 0.805 254 E CB -0.100 29.709 29.700 0.182 0.000 0.744 254 E HN 0.419 nan 8.360 nan 0.000 0.451 255 Q N -0.396 119.378 119.800 -0.043 0.000 2.163 255 Q HA -0.022 4.319 4.340 0.002 0.000 0.198 255 Q C 1.043 177.007 176.000 -0.060 0.000 0.954 255 Q CA 0.992 56.776 55.803 -0.031 0.000 0.851 255 Q CB 0.589 29.338 28.738 0.017 0.000 0.928 255 Q HN 0.136 nan 8.270 nan 0.000 0.459 256 E N -1.268 118.893 120.200 -0.065 0.000 2.601 256 E HA 0.252 4.603 4.350 0.002 0.000 0.219 256 E C 0.548 177.103 176.600 -0.074 0.000 0.964 256 E CA 0.437 56.808 56.400 -0.049 0.000 1.050 256 E CB 1.049 30.747 29.700 -0.003 0.000 1.068 256 E HN 0.291 nan 8.360 nan 0.000 0.496 257 G N 1.913 110.565 108.800 -0.246 0.000 2.601 257 G HA2 -0.341 3.620 3.960 0.002 0.000 0.252 257 G HA3 -0.341 3.620 3.960 0.002 0.000 0.252 257 G C 0.635 175.630 174.900 0.159 0.000 1.294 257 G CA 0.054 44.959 45.100 -0.326 0.000 0.912 257 G HN 0.252 nan 8.290 nan 0.000 0.574 258 L N 0.734 122.114 121.223 0.262 0.000 2.217 258 L HA 0.104 4.445 4.340 0.002 0.000 0.211 258 L C 3.403 180.448 176.870 0.291 0.000 1.107 258 L CA 1.966 57.032 54.840 0.376 0.000 0.783 258 L CB -0.965 41.246 42.059 0.253 0.000 0.919 258 L HN 0.946 nan 8.230 nan 0.000 0.442 259 A N 1.511 124.429 122.820 0.163 0.000 1.894 259 A HA -0.232 4.089 4.320 0.002 0.000 0.220 259 A C -0.292 177.339 177.584 0.078 0.000 1.237 259 A CA 2.353 54.450 52.037 0.099 0.000 0.660 259 A CB -2.176 16.852 19.000 0.048 0.000 0.835 259 A HN 0.354 nan 8.150 nan 0.000 0.461 260 P HA -0.087 nan 4.420 nan 0.000 0.231 260 P C 0.308 177.445 177.300 -0.272 0.000 1.158 260 P CA 1.061 64.067 63.100 -0.157 0.000 0.763 260 P CB -0.148 31.380 31.700 -0.287 0.000 0.805 261 Y N -2.071 118.288 120.300 0.097 0.000 2.462 261 Y HA 0.180 4.731 4.550 0.002 0.000 0.253 261 Y C 2.198 178.186 175.900 0.147 0.000 1.095 261 Y CA -0.168 58.002 58.100 0.117 0.000 1.283 261 Y CB -0.551 37.985 38.460 0.127 0.000 1.138 261 Y HN -0.226 nan 8.280 nan 0.000 0.522 262 L N -0.055 121.319 121.223 0.252 0.000 2.010 262 L HA -0.361 3.980 4.340 0.002 0.000 0.219 262 L C 2.491 179.496 176.870 0.225 0.000 1.077 262 L CA 2.399 57.366 54.840 0.211 0.000 0.773 262 L CB -0.853 41.285 42.059 0.131 0.000 0.892 262 L HN 0.358 nan 8.230 nan 0.000 0.436 263 S N -0.954 114.839 115.700 0.155 0.000 2.436 263 S HA -0.127 4.344 4.470 0.002 0.000 0.228 263 S C 1.951 176.635 174.600 0.140 0.000 1.014 263 S CA 0.372 58.652 58.200 0.133 0.000 0.950 263 S CB -0.243 63.002 63.200 0.076 0.000 0.784 263 S HN 0.316 nan 8.310 nan 0.000 0.504 264 R N 0.038 120.629 120.500 0.153 0.000 2.152 264 R HA 0.006 4.347 4.340 0.002 0.000 0.232 264 R C 2.067 178.455 176.300 0.146 0.000 1.117 264 R CA 1.495 57.673 56.100 0.130 0.000 0.981 264 R CB -0.304 30.088 30.300 0.154 0.000 0.870 264 R HN 0.698 nan 8.270 nan 0.000 0.451 265 W N 1.801 123.155 121.300 0.089 0.000 2.378 265 W HA -0.159 4.502 4.660 0.002 0.000 0.313 265 W C 1.524 178.078 176.519 0.060 0.000 1.197 265 W CA 1.242 58.637 57.345 0.082 0.000 1.304 265 W CB -0.270 29.251 29.460 0.102 0.000 1.148 265 W HN 0.111 nan 8.180 nan 0.000 0.494 266 E N 1.378 121.722 120.200 0.241 0.000 2.219 266 E HA -0.283 4.068 4.350 0.002 0.000 0.198 266 E C 1.947 178.523 176.600 -0.040 0.000 0.998 266 E CA 2.311 58.791 56.400 0.134 0.000 0.818 266 E CB -0.131 29.672 29.700 0.171 0.000 0.741 266 E HN 0.497 nan 8.360 nan 0.000 0.477 267 K N -0.540 119.825 120.400 -0.058 0.000 2.365 267 K HA 0.016 4.337 4.320 0.002 0.000 0.197 267 K C 1.893 178.399 176.600 -0.156 0.000 1.042 267 K CA 0.587 56.826 56.287 -0.080 0.000 0.987 267 K CB 0.091 32.567 32.500 -0.040 0.000 0.779 267 K HN 0.113 nan 8.250 nan 0.000 0.484 268 L N 0.597 121.655 121.223 -0.276 0.000 2.556 268 L HA 0.153 4.494 4.340 0.002 0.000 0.226 268 L C 0.356 176.938 176.870 -0.481 0.000 1.089 268 L CA -0.445 54.189 54.840 -0.343 0.000 0.864 268 L CB 0.035 41.882 42.059 -0.353 0.000 1.067 268 L HN 0.194 nan 8.230 nan 0.000 0.477 269 D N 1.081 121.114 120.400 -0.611 0.000 2.520 269 D HA -0.144 4.497 4.640 0.002 0.000 0.243 269 D C 0.757 176.858 176.300 -0.331 0.000 1.160 269 D CA 0.549 54.242 54.000 -0.511 0.000 0.877 269 D CB 0.899 41.562 40.800 -0.229 0.000 1.150 269 D HN 0.003 nan 8.370 nan 0.000 0.494 270 N N 2.613 121.048 118.700 -0.441 0.000 2.416 270 N HA -0.015 4.726 4.740 0.002 0.000 0.177 270 N C 0.823 175.915 175.510 -0.697 0.000 1.036 270 N CA 0.721 53.390 53.050 -0.635 0.000 0.901 270 N CB 0.078 37.973 38.487 -0.986 0.000 0.976 270 N HN 0.376 nan 8.380 nan 0.000 0.444 271 F N -0.464 119.460 119.950 -0.042 0.000 2.682 271 F HA 0.369 4.897 4.527 0.002 0.000 0.308 271 F C 0.580 176.388 175.800 0.014 0.000 1.093 271 F CA -0.767 57.223 58.000 -0.017 0.000 1.244 271 F CB 0.407 39.404 39.000 -0.004 0.000 1.052 271 F HN -0.079 nan 8.300 nan 0.000 0.573 272 I N 2.357 123.006 120.570 0.131 0.000 2.826 272 I HA -0.167 4.004 4.170 0.002 0.000 0.295 272 I C 0.367 176.532 176.117 0.080 0.000 1.213 272 I CA 0.642 62.009 61.300 0.111 0.000 1.436 272 I CB 0.196 38.245 38.000 0.082 0.000 1.348 272 I HN 0.365 nan 8.210 nan 0.000 0.570 273 N N 4.374 123.119 118.700 0.075 0.000 2.741 273 N HA -0.210 4.531 4.740 0.002 0.000 0.251 273 N C -0.657 174.889 175.510 0.059 0.000 1.112 273 N CA 0.928 54.012 53.050 0.055 0.000 0.750 273 N CB -1.026 37.485 38.487 0.040 0.000 1.119 273 N HN 0.637 nan 8.380 nan 0.000 0.561 274 R N 0.174 120.725 120.500 0.085 0.000 2.803 274 R HA 0.503 4.844 4.340 0.002 0.000 0.276 274 R C -2.537 173.809 176.300 0.075 0.000 0.978 274 R CA -1.715 54.439 56.100 0.090 0.000 0.939 274 R CB 1.446 31.832 30.300 0.143 0.000 1.179 274 R HN -0.122 nan 8.270 nan 0.000 0.472 275 P HA 0.043 nan 4.420 nan 0.000 0.271 275 P C -0.559 176.755 177.300 0.023 0.000 1.226 275 P CA -0.199 62.925 63.100 0.040 0.000 0.765 275 P CB 0.926 32.643 31.700 0.029 0.000 0.835 276 V N 0.485 120.404 119.914 0.008 0.000 3.158 276 V HA 0.711 4.832 4.120 0.002 0.000 0.311 276 V C -0.685 175.403 176.094 -0.010 0.000 1.181 276 V CA -1.265 60.997 62.300 -0.063 0.000 1.054 276 V CB 2.311 34.034 31.823 -0.167 0.000 1.085 276 V HN 0.405 nan 8.190 nan 0.000 0.446 277 K N 1.188 121.531 120.400 -0.095 0.000 2.345 277 K HA 0.708 5.029 4.320 0.002 0.000 0.255 277 K C -1.903 174.533 176.600 -0.273 0.000 0.934 277 K CA -0.795 55.380 56.287 -0.187 0.000 0.801 277 K CB 1.917 34.361 32.500 -0.094 0.000 1.137 277 K HN 0.783 nan 8.250 nan 0.000 0.424 278 L N 6.576 127.566 121.223 -0.388 0.000 2.280 278 L HA 0.490 4.831 4.340 0.002 0.000 0.287 278 L C -1.225 175.440 176.870 -0.340 0.000 1.023 278 L CA -0.329 54.305 54.840 -0.344 0.000 0.819 278 L CB 0.996 42.752 42.059 -0.506 0.000 1.212 278 L HN 0.623 nan 8.230 nan 0.000 0.420 279 I N 6.304 126.748 120.570 -0.209 0.000 2.359 279 I HA 0.404 4.575 4.170 0.002 0.000 0.294 279 I C -0.472 175.577 176.117 -0.112 0.000 0.987 279 I CA -0.376 60.822 61.300 -0.170 0.000 1.225 279 I CB 1.378 39.313 38.000 -0.109 0.000 1.366 279 I HN 0.479 nan 8.210 nan 0.000 0.466 280 I N 5.579 126.086 120.570 -0.105 0.000 2.468 280 I HA 0.362 4.533 4.170 0.002 0.000 0.284 280 I C 0.801 176.905 176.117 -0.022 0.000 1.038 280 I CA -0.140 61.135 61.300 -0.041 0.000 1.083 280 I CB 1.484 39.471 38.000 -0.022 0.000 1.223 280 I HN 0.907 nan 8.210 nan 0.000 0.443 281 G N 6.247 115.043 108.800 -0.007 0.000 2.602 281 G HA2 -0.310 3.651 3.960 0.002 0.000 0.310 281 G HA3 -0.310 3.651 3.960 0.002 0.000 0.310 281 G C 0.348 175.240 174.900 -0.014 0.000 1.183 281 G CA 0.610 45.708 45.100 -0.002 0.000 0.979 281 G HN 0.582 nan 8.290 nan 0.000 0.545 282 D N 1.136 121.527 120.400 -0.014 0.000 2.462 282 D HA 0.367 5.008 4.640 0.002 0.000 0.221 282 D C 0.376 176.656 176.300 -0.033 0.000 1.173 282 D CA 0.130 54.119 54.000 -0.019 0.000 0.831 282 D CB 0.482 41.278 40.800 -0.006 0.000 1.001 282 D HN 0.187 nan 8.370 nan 0.000 0.499 283 K N 1.368 121.736 120.400 -0.052 0.000 2.293 283 K HA 0.256 4.577 4.320 0.002 0.000 0.267 283 K C -0.278 176.223 176.600 -0.165 0.000 1.010 283 K CA -0.349 55.889 56.287 -0.081 0.000 0.875 283 K CB 1.062 33.526 32.500 -0.059 0.000 1.106 283 K HN -0.009 nan 8.250 nan 0.000 0.450 284 E N 4.436 124.511 120.200 -0.208 0.000 2.249 284 E HA 0.365 4.716 4.350 0.002 0.000 0.280 284 E C -0.100 176.152 176.600 -0.581 0.000 1.016 284 E CA -0.713 55.439 56.400 -0.413 0.000 0.830 284 E CB 1.562 30.994 29.700 -0.446 0.000 1.081 284 E HN 0.498 nan 8.360 nan 0.000 0.395 285 I N 0.398 120.523 120.570 -0.741 0.000 2.730 285 I HA 0.529 4.700 4.170 0.002 0.000 0.298 285 I C -1.635 173.990 176.117 -0.820 0.000 1.089 285 I CA -1.070 59.847 61.300 -0.637 0.000 1.041 285 I CB 1.380 39.104 38.000 -0.460 0.000 1.235 285 I HN 0.419 nan 8.210 nan 0.000 0.423 286 F N 4.139 124.016 119.950 -0.121 0.000 2.522 286 F HA 0.934 5.462 4.527 0.001 0.000 0.324 286 F C 0.764 176.515 175.800 -0.082 0.000 1.077 286 F CA -0.222 57.717 58.000 -0.101 0.000 0.944 286 F CB 2.051 41.012 39.000 -0.065 0.000 1.175 286 F HN 0.821 nan 8.300 nan 0.000 0.468 287 G N 1.256 110.124 108.800 0.112 0.000 2.428 287 G HA2 0.521 4.482 3.960 0.002 0.000 0.305 287 G HA3 0.521 4.482 3.960 0.002 0.000 0.305 287 G C -2.038 172.883 174.900 0.035 0.000 1.260 287 G CA -0.883 44.251 45.100 0.056 0.000 0.853 287 G HN 0.508 nan 8.290 nan 0.000 0.480 288 I N 1.362 121.949 120.570 0.028 0.000 2.378 288 I HA 0.452 4.623 4.170 0.002 0.000 0.291 288 I C 0.630 176.760 176.117 0.022 0.000 0.992 288 I CA -0.716 60.602 61.300 0.029 0.000 1.154 288 I CB 1.936 39.957 38.000 0.034 0.000 1.315 288 I HN 0.445 nan 8.210 nan 0.000 0.448 289 S N 5.339 121.058 115.700 0.031 0.000 2.564 289 S HA 0.299 4.770 4.470 0.002 0.000 0.278 289 S C 0.551 175.178 174.600 0.045 0.000 1.333 289 S CA -0.231 57.988 58.200 0.032 0.000 1.048 289 S CB 0.463 63.719 63.200 0.093 0.000 0.900 289 S HN 0.547 nan 8.310 nan 0.000 0.505 290 R N 2.395 122.912 120.500 0.029 0.000 2.642 290 R HA 0.313 4.654 4.340 0.002 0.000 0.435 290 R C 1.041 177.373 176.300 0.053 0.000 1.046 290 R CA 0.442 56.565 56.100 0.039 0.000 1.103 290 R CB -0.240 30.075 30.300 0.024 0.000 1.425 290 R HN 1.049 nan 8.270 nan 0.000 0.586 291 G N 1.469 110.321 108.800 0.087 0.000 2.481 291 G HA2 -0.264 3.697 3.960 0.002 0.000 0.230 291 G HA3 -0.264 3.697 3.960 0.002 0.000 0.230 291 G C -0.285 174.619 174.900 0.007 0.000 1.210 291 G CA -0.151 45.044 45.100 0.158 0.000 0.936 291 G HN 0.279 nan 8.290 nan 0.000 0.583 292 I N -1.282 119.273 120.570 -0.026 0.000 3.074 292 I HA 0.774 4.945 4.170 0.002 0.000 0.310 292 I C -0.706 175.360 176.117 -0.085 0.000 1.153 292 I CA -0.848 60.350 61.300 -0.171 0.000 0.993 292 I CB 2.374 40.166 38.000 -0.347 0.000 1.237 292 I HN 0.786 nan 8.210 nan 0.000 0.443 293 D N 1.854 122.201 120.400 -0.088 0.000 2.437 293 D HA 0.269 4.910 4.640 0.002 0.000 0.259 293 D C 0.388 176.673 176.300 -0.025 0.000 1.118 293 D CA -0.831 53.144 54.000 -0.043 0.000 1.017 293 D CB 1.101 41.875 40.800 -0.044 0.000 1.120 293 D HN 0.702 nan 8.370 nan 0.000 0.541 294 K N -0.613 119.784 120.400 -0.004 0.000 2.360 294 K HA -0.172 4.149 4.320 0.002 0.000 0.201 294 K C 1.410 178.022 176.600 0.019 0.000 1.046 294 K CA 1.314 57.609 56.287 0.014 0.000 0.940 294 K CB -0.322 32.189 32.500 0.018 0.000 0.748 294 K HN 0.233 nan 8.250 nan 0.000 0.465 295 Q N -0.257 119.548 119.800 0.009 0.000 2.425 295 Q HA 0.165 4.506 4.340 0.002 0.000 0.204 295 Q C 0.970 176.989 176.000 0.032 0.000 0.933 295 Q CA 0.751 56.568 55.803 0.023 0.000 0.939 295 Q CB 0.837 29.584 28.738 0.016 0.000 1.044 295 Q HN 0.537 nan 8.270 nan 0.000 0.513 296 G N -0.688 108.115 108.800 0.004 0.000 2.175 296 G HA2 -0.256 3.705 3.960 0.002 0.000 0.244 296 G HA3 -0.256 3.705 3.960 0.002 0.000 0.244 296 G C 0.234 175.205 174.900 0.118 0.000 0.982 296 G CA -0.104 45.000 45.100 0.006 0.000 0.641 296 G HN 0.564 nan 8.290 nan 0.000 0.527 297 A N -0.092 122.756 122.820 0.046 0.000 2.407 297 A HA 0.723 5.044 4.320 0.002 0.000 0.248 297 A C 0.486 177.913 177.584 -0.261 0.000 1.082 297 A CA 0.231 52.287 52.037 0.032 0.000 0.785 297 A CB 0.724 19.723 19.000 -0.002 0.000 1.020 297 A HN 1.689 nan 8.150 nan 0.000 0.489 298 L N 2.287 123.106 121.223 -0.674 0.000 2.380 298 L HA 0.460 4.801 4.340 0.002 0.000 0.273 298 L C -0.584 176.062 176.870 -0.373 0.000 1.138 298 L CA 0.295 54.525 54.840 -1.016 0.000 0.832 298 L CB 0.274 41.240 42.059 -1.820 0.000 1.124 298 L HN 0.547 nan 8.230 nan 0.000 0.454 299 L N 6.295 127.372 121.223 -0.244 0.000 2.262 299 L HA 0.408 4.749 4.340 0.002 0.000 0.288 299 L C -0.773 176.083 176.870 -0.024 0.000 1.035 299 L CA -0.504 54.291 54.840 -0.076 0.000 0.820 299 L CB 1.366 43.392 42.059 -0.054 0.000 1.204 299 L HN 0.558 nan 8.230 nan 0.000 0.424 300 L N 4.287 125.567 121.223 0.095 0.000 2.305 300 L HA 0.362 4.703 4.340 0.002 0.000 0.284 300 L C -0.076 176.860 176.870 0.110 0.000 1.013 300 L CA -0.020 54.869 54.840 0.081 0.000 0.819 300 L CB 1.659 43.752 42.059 0.056 0.000 1.227 300 L HN 0.519 nan 8.230 nan 0.000 0.417 301 E N 4.542 124.779 120.200 0.061 0.000 2.130 301 E HA 0.270 4.621 4.350 0.002 0.000 0.284 301 E C -1.193 175.446 176.600 0.066 0.000 1.018 301 E CA -0.362 56.074 56.400 0.061 0.000 0.817 301 E CB 0.681 30.406 29.700 0.040 0.000 1.078 301 E HN 0.640 nan 8.360 nan 0.000 0.396 302 Q N 4.048 123.897 119.800 0.081 0.000 2.363 302 Q HA 0.172 4.513 4.340 0.002 0.000 0.265 302 Q C -1.392 174.645 176.000 0.062 0.000 1.032 302 Q CA -0.705 55.146 55.803 0.079 0.000 0.746 302 Q CB 1.320 30.122 28.738 0.108 0.000 1.237 302 Q HN 0.664 nan 8.270 nan 0.000 0.475 303 D N 1.813 122.242 120.400 0.049 0.000 2.956 303 D HA -0.189 4.452 4.640 0.002 0.000 0.240 303 D C 0.954 177.273 176.300 0.032 0.000 1.141 303 D CA 1.765 55.787 54.000 0.037 0.000 0.820 303 D CB -0.863 39.959 40.800 0.037 0.000 0.988 303 D HN 0.991 nan 8.370 nan 0.000 0.417 304 G N 0.079 108.896 108.800 0.028 0.000 2.382 304 G HA2 -0.349 3.612 3.960 0.002 0.000 0.259 304 G HA3 -0.349 3.612 3.960 0.002 0.000 0.259 304 G C 0.509 175.423 174.900 0.023 0.000 1.009 304 G CA 0.594 45.708 45.100 0.023 0.000 0.625 304 G HN 0.604 nan 8.290 nan 0.000 0.541 305 I N 1.364 121.952 120.570 0.030 0.000 2.359 305 I HA 0.531 4.702 4.170 0.002 0.000 0.294 305 I C 0.468 176.607 176.117 0.037 0.000 0.987 305 I CA -0.823 60.493 61.300 0.026 0.000 1.225 305 I CB 1.622 39.637 38.000 0.024 0.000 1.366 305 I HN 0.089 nan 8.210 nan 0.000 0.466 306 I N 6.580 127.164 120.570 0.023 0.000 2.336 306 I HA 0.389 4.560 4.170 0.002 0.000 0.292 306 I C -0.183 175.937 176.117 0.004 0.000 0.991 306 I CA -0.700 60.617 61.300 0.028 0.000 1.227 306 I CB 0.884 38.892 38.000 0.014 0.000 1.366 306 I HN 0.462 nan 8.210 nan 0.000 0.466 307 K N 7.296 127.711 120.400 0.024 0.000 2.375 307 K HA 0.533 4.854 4.320 0.002 0.000 0.249 307 K C -2.682 173.839 176.600 -0.131 0.000 0.942 307 K CA -1.664 54.562 56.287 -0.101 0.000 0.806 307 K CB 2.630 35.009 32.500 -0.202 0.000 1.227 307 K HN 0.278 nan 8.250 nan 0.000 0.430 308 P HA 0.205 nan 4.420 nan 0.000 0.292 308 P C -1.468 175.628 177.300 -0.339 0.000 1.287 308 P CA -0.493 62.492 63.100 -0.190 0.000 0.800 308 P CB 0.487 32.096 31.700 -0.151 0.000 0.945 309 W N 4.340 125.552 121.300 -0.147 0.000 2.475 309 W HA 0.361 5.022 4.660 0.002 0.000 0.320 309 W C 1.692 178.220 176.519 0.015 0.000 1.022 309 W CA -0.613 56.684 57.345 -0.080 0.000 1.240 309 W CB 1.686 31.078 29.460 -0.112 0.000 1.328 309 W HN 0.333 nan 8.180 nan 0.000 0.439 310 M N 1.523 121.279 119.600 0.259 0.000 2.492 310 M HA 0.364 4.845 4.480 0.002 0.000 0.262 310 M C 0.605 177.144 176.300 0.398 0.000 1.090 310 M CA 1.115 56.587 55.300 0.287 0.000 1.110 310 M CB 0.068 32.752 32.600 0.141 0.000 1.407 310 M HN 0.351 nan 8.290 nan 0.000 0.470 311 G N -0.337 108.722 108.800 0.432 0.000 3.105 311 G HA2 0.668 4.629 3.960 0.002 0.000 0.277 311 G HA3 0.668 4.629 3.960 0.002 0.000 0.277 311 G C -0.667 174.462 174.900 0.383 0.000 1.375 311 G CA -0.402 44.896 45.100 0.329 0.000 0.962 311 G HN 0.678 nan 8.290 nan 0.000 0.541 312 G N -1.376 107.531 108.800 0.178 0.000 2.619 312 G HA2 0.206 4.167 3.960 0.002 0.000 0.686 312 G HA3 0.206 4.167 3.960 0.002 0.000 0.686 312 G C -0.834 174.126 174.900 0.100 0.000 1.256 312 G CA -0.082 45.096 45.100 0.130 0.000 0.826 312 G HN 0.716 nan 8.290 nan 0.000 0.619 313 E N -0.632 119.592 120.200 0.041 0.000 2.171 313 E HA 0.654 5.005 4.350 0.002 0.000 0.271 313 E C -0.322 176.293 176.600 0.025 0.000 0.916 313 E CA -0.840 55.574 56.400 0.025 0.000 0.774 313 E CB 1.563 31.260 29.700 -0.005 0.000 1.128 313 E HN 0.562 nan 8.360 nan 0.000 0.403 314 I N 2.764 123.371 120.570 0.062 0.000 2.607 314 I HA 0.431 4.602 4.170 0.002 0.000 0.305 314 I C -0.936 175.058 176.117 -0.204 0.000 0.995 314 I CA -0.105 61.167 61.300 -0.046 0.000 1.148 314 I CB 1.388 39.427 38.000 0.065 0.000 1.323 314 I HN 0.639 nan 8.210 nan 0.000 0.461 315 S N 6.002 121.486 115.700 -0.360 0.000 2.552 315 S HA 0.444 4.915 4.470 0.002 0.000 0.272 315 S C -1.101 173.203 174.600 -0.492 0.000 1.150 315 S CA -0.911 57.019 58.200 -0.451 0.000 0.849 315 S CB 1.212 64.320 63.200 -0.153 0.000 1.113 315 S HN 0.666 nan 8.310 nan 0.000 0.458 316 L N 1.391 122.328 121.223 -0.477 0.000 2.452 316 L HA 0.591 4.932 4.340 0.002 0.000 0.267 316 L C 0.038 176.880 176.870 -0.047 0.000 1.188 316 L CA 0.462 55.181 54.840 -0.200 0.000 0.821 316 L CB 0.362 42.458 42.059 0.062 0.000 1.102 316 L HN 0.842 nan 8.230 nan 0.000 0.470 317 R N 2.256 122.756 120.500 -0.000 0.000 2.561 317 R HA 0.759 5.100 4.340 0.002 0.000 0.297 317 R C -1.383 174.932 176.300 0.024 0.000 0.969 317 R CA -0.395 55.719 56.100 0.023 0.000 0.879 317 R CB 1.859 32.179 30.300 0.033 0.000 1.178 317 R HN 0.859 nan 8.270 nan 0.000 0.445 318 S N 0.444 116.156 115.700 0.020 0.000 2.580 318 S HA 0.636 5.107 4.470 0.002 0.000 0.281 318 S C -0.862 173.745 174.600 0.012 0.000 1.129 318 S CA -1.120 57.090 58.200 0.018 0.000 0.862 318 S CB 1.374 64.594 63.200 0.034 0.000 1.090 318 S HN 0.636 nan 8.310 nan 0.000 0.451 319 A N 1.034 123.856 122.820 0.004 0.000 2.275 319 A HA 0.940 5.261 4.320 0.002 0.000 0.282 319 A C 0.547 178.136 177.584 0.008 0.000 1.275 319 A CA 0.216 52.254 52.037 0.001 0.000 0.842 319 A CB -0.423 18.573 19.000 -0.006 0.000 1.280 319 A HN 1.693 nan 8.150 nan 0.000 0.508 320 E N 0.000 120.204 120.200 0.006 0.000 2.725 320 E HA 0.000 4.351 4.350 0.002 0.000 0.291 320 E CA 0.000 56.405 56.400 0.009 0.000 0.976 320 E CB 0.000 29.706 29.700 0.010 0.000 0.812 320 E HN 0.000 nan 8.360 nan 0.000 0.440