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 2rdl_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGTECRPH ARPYMAYLTP ENHLSAcSGF LIRRNFVMTA AHcAXGRSIT DATA SEQUENCE VLLGAHNKKV KEDTWQKLEV EKQFPHPKYD DRLVLNDIML LKLKEKANLT DATA SEQUENCE LGVGTLPISA KSNSIPPGRV cRAVGWGRTN XVNEPPSDTL QEVKMRILDP DATA SEQUENCE QAcKHFEDFH XQEPQLcVGK KIRNVYKGDS GGPLLcXXAG XXIAQGIASY DATA SEQUENCE VLRNXXXAKP SVFTRISHYR PWINKILREN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.157 176.117 0.067 0.000 1.063 16 I CA 0.000 61.352 61.300 0.087 0.000 1.566 16 I CB 0.000 38.025 38.000 0.041 0.000 1.214 17 I N 4.314 124.923 120.570 0.065 0.000 2.336 17 I HA 0.529 4.700 4.170 0.001 0.000 0.292 17 I C 1.221 177.351 176.117 0.022 0.000 0.991 17 I CA -0.141 61.175 61.300 0.027 0.000 1.227 17 I CB 1.751 39.751 38.000 0.000 0.000 1.366 17 I HN 0.905 nan 8.210 nan 0.000 0.466 18 G N 4.114 112.920 108.800 0.009 0.000 2.153 18 G HA2 -0.192 3.768 3.960 0.001 0.000 0.252 18 G HA3 -0.192 3.768 3.960 0.001 0.000 0.252 18 G C 0.444 175.350 174.900 0.009 0.000 0.994 18 G CA 0.134 45.238 45.100 0.007 0.000 0.698 18 G HN 0.953 nan 8.290 nan 0.000 0.521 19 G N -1.013 107.794 108.800 0.011 0.000 2.531 19 G HA2 0.847 4.807 3.960 0.001 0.000 0.253 19 G HA3 0.847 4.807 3.960 0.001 0.000 0.253 19 G C 0.268 175.170 174.900 0.003 0.000 1.439 19 G CA 0.772 45.877 45.100 0.007 0.000 1.056 19 G HN 1.487 nan 8.290 nan 0.000 0.555 20 T N -2.795 111.758 114.554 -0.002 0.000 2.896 20 T HA 0.539 4.889 4.350 0.001 0.000 0.297 20 T C -0.727 173.971 174.700 -0.002 0.000 1.108 20 T CA -0.706 61.394 62.100 0.000 0.000 1.004 20 T CB 2.360 71.228 68.868 -0.001 0.000 1.159 20 T HN 0.559 nan 8.240 nan 0.000 0.499 21 E N 0.327 120.534 120.200 0.012 0.000 2.360 21 E HA 0.327 4.678 4.350 0.001 0.000 0.269 21 E C -0.281 176.344 176.600 0.042 0.000 1.022 21 E CA -0.761 55.660 56.400 0.035 0.000 0.887 21 E CB 0.425 30.169 29.700 0.073 0.000 0.990 21 E HN 0.716 nan 8.360 nan 0.000 0.426 22 C N 3.632 122.968 119.300 0.061 0.000 2.649 22 C HA 0.245 4.706 4.460 0.001 0.000 0.377 22 C C 0.714 175.684 174.990 -0.034 0.000 1.321 22 C CA -0.475 58.550 59.018 0.013 0.000 2.368 22 C CB -0.065 27.663 27.740 -0.021 0.000 2.597 22 C HN 0.741 nan 8.230 nan 0.000 0.678 23 R N 1.685 122.125 120.500 -0.100 0.000 2.389 23 R HA 0.202 4.542 4.340 0.001 0.000 0.295 23 R C -2.451 173.661 176.300 -0.314 0.000 1.075 23 R CA -0.974 55.023 56.100 -0.171 0.000 1.005 23 R CB 0.044 30.287 30.300 -0.095 0.000 0.987 23 R HN 0.472 nan 8.270 nan 0.000 0.452 24 P HA -0.126 nan 4.420 nan 0.000 0.256 24 P C -0.820 176.273 177.300 -0.346 0.000 1.173 24 P CA 0.841 63.505 63.100 -0.726 0.000 0.768 24 P CB 0.198 31.581 31.700 -0.528 0.000 0.758 25 H N 1.196 120.223 119.070 -0.071 0.000 2.899 25 H HA -0.216 4.340 4.556 0.001 0.000 0.282 25 H C 1.130 176.421 175.328 -0.062 0.000 1.198 25 H CA 0.867 56.902 56.048 -0.021 0.000 1.140 25 H CB -1.889 27.879 29.762 0.011 0.000 1.317 25 H HN 0.569 nan 8.280 nan 0.000 0.375 26 A N 0.562 123.357 122.820 -0.042 0.000 2.169 26 A HA 0.083 4.403 4.320 0.001 0.000 0.212 26 A C 1.488 179.007 177.584 -0.107 0.000 1.153 26 A CA 0.511 52.518 52.037 -0.049 0.000 0.756 26 A CB 0.270 19.236 19.000 -0.057 0.000 0.813 26 A HN 0.339 nan 8.150 nan 0.000 0.471 27 R N -0.164 120.203 120.500 -0.223 0.000 2.653 27 R HA 0.179 4.520 4.340 0.001 0.000 0.269 27 R C -2.287 173.592 176.300 -0.702 0.000 1.603 27 R CA -1.318 54.407 56.100 -0.625 0.000 1.671 27 R CB 0.867 30.827 30.300 -0.567 0.000 1.300 27 R HN 0.181 nan 8.270 nan 0.000 0.668 28 P HA -0.185 nan 4.420 nan 0.000 0.234 28 P C 0.220 177.488 177.300 -0.053 0.000 1.162 28 P CA 1.137 64.171 63.100 -0.111 0.000 0.759 28 P CB 0.082 31.784 31.700 0.004 0.000 0.813 29 Y N -3.572 116.815 120.300 0.144 0.000 2.478 29 Y HA 0.340 4.891 4.550 0.001 0.000 0.261 29 Y C 1.172 177.207 175.900 0.224 0.000 1.127 29 Y CA -1.081 57.123 58.100 0.174 0.000 1.288 29 Y CB -1.153 37.413 38.460 0.178 0.000 1.084 29 Y HN -0.264 nan 8.280 nan 0.000 0.530 30 M N 2.154 121.855 119.600 0.169 0.000 2.252 30 M HA 0.362 4.842 4.480 0.001 0.000 0.348 30 M C -0.014 176.546 176.300 0.434 0.000 1.334 30 M CA -0.455 55.044 55.300 0.333 0.000 1.071 30 M CB 0.108 32.763 32.600 0.093 0.000 1.763 30 M HN 0.408 nan 8.290 nan 0.000 0.452 31 A N 4.563 127.675 122.820 0.487 0.000 2.355 31 A HA 0.603 4.923 4.320 0.001 0.000 0.317 31 A C -1.603 176.186 177.584 0.342 0.000 1.094 31 A CA -0.626 51.610 52.037 0.331 0.000 0.764 31 A CB 1.083 20.190 19.000 0.179 0.000 1.230 31 A HN 0.701 nan 8.150 nan 0.000 0.448 32 Y N 3.424 123.625 120.300 -0.165 0.000 2.335 32 Y HA 0.642 5.192 4.550 0.001 0.000 0.339 32 Y C -0.427 175.329 175.900 -0.239 0.000 0.987 32 Y CA -0.630 57.217 58.100 -0.420 0.000 1.140 32 Y CB 0.586 38.409 38.460 -1.061 0.000 1.173 32 Y HN 0.637 nan 8.280 nan 0.000 0.486 33 L N 3.384 124.193 121.223 -0.690 0.000 2.798 33 L HA 0.715 5.055 4.340 0.001 0.000 0.230 33 L C 0.146 176.621 176.870 -0.658 0.000 1.868 33 L CA -0.906 53.619 54.840 -0.524 0.000 2.126 33 L CB 1.097 42.990 42.059 -0.278 0.000 2.569 33 L HN 0.626 nan 8.230 nan 0.000 0.592 34 T N -4.392 110.167 114.554 0.008 0.000 2.787 34 T HA 0.388 4.739 4.350 0.001 0.000 0.297 34 T C -2.460 172.227 174.700 -0.022 0.000 1.221 34 T CA -1.328 60.764 62.100 -0.013 0.000 1.006 34 T CB 1.805 70.660 68.868 -0.020 0.000 1.328 34 T HN 0.307 nan 8.240 nan 0.000 0.509 35 P HA 0.023 nan 4.420 nan 0.000 0.219 35 P C 0.706 177.979 177.300 -0.045 0.000 1.150 35 P CA 1.113 64.192 63.100 -0.034 0.000 0.814 35 P CB 0.082 31.764 31.700 -0.030 0.000 0.787 36 E N -0.772 119.368 120.200 -0.099 0.000 2.516 36 E HA -0.034 4.316 4.350 0.001 0.000 0.199 36 E C 0.470 177.064 176.600 -0.010 0.000 1.069 36 E CA 0.095 56.407 56.400 -0.146 0.000 0.876 36 E CB -1.045 28.400 29.700 -0.426 0.000 0.843 36 E HN 0.098 nan 8.360 nan 0.000 0.530 37 N N 0.194 118.917 118.700 0.039 0.000 2.815 37 N HA -0.193 4.548 4.740 0.001 0.000 0.249 37 N C -1.357 174.292 175.510 0.231 0.000 1.114 37 N CA 0.508 53.624 53.050 0.110 0.000 0.717 37 N CB -1.633 36.910 38.487 0.092 0.000 1.074 37 N HN 0.455 nan 8.380 nan 0.000 0.555 38 H N -0.219 118.848 119.070 -0.005 0.000 2.479 38 H HA 0.414 4.970 4.556 0.001 0.000 0.335 38 H C 0.315 175.638 175.328 -0.009 0.000 1.142 38 H CA -0.942 55.105 56.048 -0.003 0.000 1.234 38 H CB 1.131 30.894 29.762 0.001 0.000 1.503 38 H HN -0.006 nan 8.280 nan 0.000 0.510 39 L N 2.110 123.384 121.223 0.085 0.000 2.290 39 L HA 0.267 4.607 4.340 0.001 0.000 0.284 39 L C 0.383 177.276 176.870 0.039 0.000 1.078 39 L CA 0.023 54.885 54.840 0.038 0.000 0.815 39 L CB 1.271 43.337 42.059 0.012 0.000 1.162 39 L HN 0.480 nan 8.230 nan 0.000 0.435 40 S N 2.002 117.709 115.700 0.012 0.000 2.671 40 S HA 0.923 5.393 4.470 0.001 0.000 0.277 40 S C -1.494 173.073 174.600 -0.056 0.000 1.165 40 S CA -0.292 57.910 58.200 0.002 0.000 0.822 40 S CB 2.102 65.312 63.200 0.017 0.000 1.150 40 S HN 0.703 nan 8.310 nan 0.000 0.479 41 A N 0.651 123.435 122.820 -0.059 0.000 2.515 41 A HA 0.827 5.147 4.320 0.001 0.000 0.298 41 A C -0.938 176.575 177.584 -0.118 0.000 1.059 41 A CA -0.500 51.438 52.037 -0.166 0.000 0.698 41 A CB 0.983 19.911 19.000 -0.119 0.000 1.289 41 A HN 0.919 nan 8.150 nan 0.000 0.404 42 c N -0.357 118.122 118.600 -0.203 0.000 3.285 42 c HA 0.868 5.438 4.570 0.001 0.000 0.320 42 c C 0.617 174.689 174.090 -0.029 0.000 1.411 42 c CA -0.383 55.894 56.329 -0.087 0.000 1.429 42 c CB 2.121 44.551 42.510 -0.133 0.000 1.812 42 c HN 0.950 nan 8.230 nan 0.000 0.454 43 S N -0.560 115.202 115.700 0.103 0.000 2.718 43 S HA 0.955 5.425 4.470 0.001 0.000 0.300 43 S C -0.014 174.702 174.600 0.194 0.000 1.117 43 S CA -0.222 58.132 58.200 0.257 0.000 1.002 43 S CB 1.728 65.118 63.200 0.316 0.000 1.092 43 S HN 1.311 nan 8.310 nan 0.000 0.542 44 G N 0.207 109.186 108.800 0.299 0.000 2.451 44 G HA2 0.589 4.550 3.960 0.001 0.000 0.292 44 G HA3 0.589 4.550 3.960 0.001 0.000 0.292 44 G C -2.058 173.107 174.900 0.442 0.000 1.427 44 G CA -0.824 44.442 45.100 0.277 0.000 0.792 44 G HN 0.681 nan 8.290 nan 0.000 0.498 45 F N -1.162 118.880 119.950 0.154 0.000 2.591 45 F HA 0.785 5.313 4.527 0.001 0.000 0.309 45 F C -1.082 174.811 175.800 0.154 0.000 1.098 45 F CA -1.782 56.337 58.000 0.198 0.000 0.937 45 F CB 1.702 40.809 39.000 0.180 0.000 1.250 45 F HN 0.475 nan 8.300 nan 0.000 0.447 46 L N 4.963 126.352 121.223 0.278 0.000 2.361 46 L HA 0.413 4.754 4.340 0.001 0.000 0.278 46 L C 0.579 177.553 176.870 0.173 0.000 1.113 46 L CA -0.010 54.925 54.840 0.159 0.000 0.849 46 L CB 0.557 42.725 42.059 0.181 0.000 1.155 46 L HN 0.829 nan 8.230 nan 0.000 0.452 47 I N 1.113 121.729 120.570 0.077 0.000 4.057 47 I HA 0.429 4.600 4.170 0.001 0.000 0.334 47 I C 0.599 176.758 176.117 0.070 0.000 1.308 47 I CA -0.260 61.090 61.300 0.082 0.000 1.125 47 I CB 0.072 38.078 38.000 0.010 0.000 1.034 47 I HN 0.568 nan 8.210 nan 0.000 0.401 48 R N 0.654 121.211 120.500 0.095 0.000 2.690 48 R HA 0.411 4.751 4.340 0.001 0.000 0.269 48 R C 0.223 176.587 176.300 0.108 0.000 1.037 48 R CA -0.731 55.427 56.100 0.097 0.000 0.877 48 R CB 1.494 31.858 30.300 0.106 0.000 1.255 48 R HN -0.071 nan 8.270 nan 0.000 0.467 49 R N 0.551 121.102 120.500 0.084 0.000 2.185 49 R HA -0.176 4.165 4.340 0.001 0.000 0.247 49 R C 0.730 177.053 176.300 0.038 0.000 1.159 49 R CA 1.976 58.113 56.100 0.061 0.000 0.988 49 R CB -0.159 30.169 30.300 0.047 0.000 0.871 49 R HN 0.473 nan 8.270 nan 0.000 0.458 50 N N -1.101 117.625 118.700 0.044 0.000 2.377 50 N HA 0.034 4.774 4.740 0.001 0.000 0.259 50 N C -1.008 174.362 175.510 -0.233 0.000 1.332 50 N CA -0.185 52.821 53.050 -0.072 0.000 0.877 50 N CB 0.316 38.745 38.487 -0.098 0.000 1.299 50 N HN -0.065 nan 8.380 nan 0.000 0.501 51 F N 0.258 120.183 119.950 -0.042 0.000 2.585 51 F HA 0.488 5.015 4.527 0.000 0.000 0.319 51 F C -0.574 175.168 175.800 -0.095 0.000 1.165 51 F CA -0.805 57.152 58.000 -0.072 0.000 0.949 51 F CB 2.230 41.163 39.000 -0.111 0.000 1.218 51 F HN -0.257 nan 8.300 nan 0.000 0.453 52 V N 5.089 125.039 119.914 0.060 0.000 2.581 52 V HA 0.482 4.603 4.120 0.001 0.000 0.303 52 V C -0.214 175.790 176.094 -0.149 0.000 1.041 52 V CA -0.777 61.486 62.300 -0.061 0.000 0.907 52 V CB 1.988 33.778 31.823 -0.056 0.000 0.994 52 V HN 0.785 nan 8.190 nan 0.000 0.442 53 M N 3.630 122.951 119.600 -0.465 0.000 2.404 53 M HA 0.688 5.169 4.480 0.001 0.000 0.338 53 M C -0.326 175.719 176.300 -0.425 0.000 1.150 53 M CA 0.390 55.364 55.300 -0.542 0.000 1.016 53 M CB 1.806 33.826 32.600 -0.966 0.000 1.672 53 M HN 0.887 nan 8.290 nan 0.000 0.448 54 T N 2.115 116.574 114.554 -0.158 0.000 2.649 54 T HA 0.729 5.080 4.350 0.001 0.000 0.305 54 T C -1.785 172.881 174.700 -0.057 0.000 1.409 54 T CA -0.288 61.778 62.100 -0.056 0.000 1.021 54 T CB 0.832 69.653 68.868 -0.078 0.000 1.726 54 T HN 0.851 nan 8.240 nan 0.000 0.475 55 A N 0.470 123.215 122.820 -0.125 0.000 2.327 55 A HA 0.748 5.068 4.320 0.001 0.000 0.283 55 A C 1.470 178.871 177.584 -0.305 0.000 1.127 55 A CA 0.309 52.227 52.037 -0.199 0.000 0.810 55 A CB 0.373 19.195 19.000 -0.298 0.000 1.066 55 A HN 1.280 nan 8.150 nan 0.000 0.492 56 A N 1.172 123.783 122.820 -0.348 0.000 1.969 56 A HA -0.122 4.198 4.320 0.001 0.000 0.218 56 A C 1.664 178.892 177.584 -0.594 0.000 1.169 56 A CA 1.599 53.298 52.037 -0.563 0.000 0.635 56 A CB -0.913 17.489 19.000 -0.998 0.000 0.810 56 A HN 1.066 nan 8.150 nan 0.000 0.445 57 H N -2.161 116.646 119.070 -0.438 0.000 2.562 57 H HA 0.040 4.596 4.556 0.001 0.000 0.272 57 H C 0.835 176.103 175.328 -0.101 0.000 1.019 57 H CA 1.034 56.985 56.048 -0.161 0.000 1.160 57 H CB -0.660 29.122 29.762 0.033 0.000 1.334 57 H HN 0.385 nan 8.280 nan 0.000 0.611 58 c N 1.349 119.713 118.600 -0.392 0.000 2.855 58 c HA 0.616 5.186 4.570 0.001 0.000 0.279 58 c C 1.751 175.739 174.090 -0.170 0.000 1.270 58 c CA -0.067 56.093 56.329 -0.283 0.000 1.702 58 c CB -0.968 41.343 42.510 -0.331 0.000 1.949 58 c HN 0.732 nan 8.230 nan 0.000 0.618 62 R N -0.397 120.080 120.500 -0.037 0.000 2.090 62 R HA 0.212 4.553 4.340 0.001 0.000 0.228 62 R C 1.003 177.277 176.300 -0.043 0.000 1.110 62 R CA 1.888 57.967 56.100 -0.035 0.000 0.973 62 R CB -0.212 30.074 30.300 -0.023 0.000 0.869 62 R HN 0.753 nan 8.270 nan 0.000 0.440 63 S N -1.289 114.383 115.700 -0.046 0.000 2.596 63 S HA 0.571 5.042 4.470 0.001 0.000 0.270 63 S C -0.751 173.810 174.600 -0.065 0.000 1.155 63 S CA -1.075 57.093 58.200 -0.053 0.000 0.827 63 S CB 2.046 65.220 63.200 -0.043 0.000 1.130 63 S HN 0.085 nan 8.310 nan 0.000 0.467 64 I N 0.900 121.425 120.570 -0.074 0.000 2.722 64 I HA 0.421 4.591 4.170 0.001 0.000 0.292 64 I C -0.944 175.119 176.117 -0.091 0.000 1.267 64 I CA -0.463 60.782 61.300 -0.091 0.000 1.036 64 I CB 2.796 40.736 38.000 -0.100 0.000 1.281 64 I HN 0.686 nan 8.210 nan 0.000 0.423 65 T N 4.530 119.020 114.554 -0.107 0.000 2.888 65 T HA 0.597 4.948 4.350 0.001 0.000 0.284 65 T C -0.638 173.986 174.700 -0.128 0.000 1.017 65 T CA -0.498 61.542 62.100 -0.100 0.000 1.022 65 T CB 2.351 71.168 68.868 -0.085 0.000 1.013 65 T HN 0.193 nan 8.240 nan 0.000 0.465 66 V N 3.778 123.629 119.914 -0.105 0.000 2.444 66 V HA 0.512 4.632 4.120 0.001 0.000 0.294 66 V C -0.828 175.203 176.094 -0.105 0.000 1.022 66 V CA -0.809 61.428 62.300 -0.105 0.000 0.850 66 V CB 1.537 33.316 31.823 -0.074 0.000 0.992 66 V HN 0.656 nan 8.190 nan 0.000 0.426 67 L N 7.291 128.430 121.223 -0.140 0.000 2.305 67 L HA 0.704 5.044 4.340 0.001 0.000 0.284 67 L C -0.887 175.878 176.870 -0.174 0.000 1.013 67 L CA 0.271 54.980 54.840 -0.218 0.000 0.819 67 L CB 1.068 42.907 42.059 -0.366 0.000 1.227 67 L HN 0.536 nan 8.230 nan 0.000 0.417 68 L N 4.443 125.590 121.223 -0.127 0.000 2.323 68 L HA 0.725 5.065 4.340 0.001 0.000 0.265 68 L C 1.011 177.869 176.870 -0.020 0.000 1.012 68 L CA -0.517 54.311 54.840 -0.020 0.000 0.820 68 L CB 1.931 44.012 42.059 0.036 0.000 1.334 68 L HN 0.768 nan 8.230 nan 0.000 0.427 69 G N 1.043 109.898 108.800 0.092 0.000 2.147 69 G HA2 -0.119 3.841 3.960 0.001 0.000 0.244 69 G HA3 -0.119 3.841 3.960 0.001 0.000 0.244 69 G C -0.055 175.036 174.900 0.318 0.000 1.005 69 G CA 0.180 45.390 45.100 0.184 0.000 0.713 69 G HN 0.931 nan 8.290 nan 0.000 0.515 70 A N -1.388 121.549 122.820 0.195 0.000 2.330 70 A HA 0.885 5.205 4.320 0.001 0.000 0.329 70 A C 0.326 178.152 177.584 0.404 0.000 1.135 70 A CA 0.579 52.773 52.037 0.262 0.000 0.817 70 A CB 1.364 20.166 19.000 -0.329 0.000 1.269 70 A HN 1.014 nan 8.150 nan 0.000 0.469 71 H N 0.871 120.097 119.070 0.261 0.000 2.274 71 H HA 0.233 4.789 4.556 0.001 0.000 0.271 71 H C 0.092 175.585 175.328 0.275 0.000 0.945 71 H CA 0.924 57.043 56.048 0.118 0.000 1.200 71 H CB 0.411 30.062 29.762 -0.183 0.000 1.456 71 H HN 0.536 nan 8.280 nan 0.000 0.536 72 N N 1.195 119.953 118.700 0.096 0.000 2.469 72 N HA 0.053 4.793 4.740 0.001 0.000 0.253 72 N C 0.265 175.869 175.510 0.157 0.000 0.970 72 N CA -0.192 52.884 53.050 0.043 0.000 0.940 72 N CB 1.197 39.721 38.487 0.061 0.000 1.128 72 N HN 0.574 nan 8.380 nan 0.000 0.503 73 K N 1.950 122.321 120.400 -0.048 0.000 2.519 73 K HA -0.053 4.267 4.320 0.001 0.000 0.196 73 K C 0.426 177.068 176.600 0.071 0.000 1.041 73 K CA 1.083 57.231 56.287 -0.233 0.000 0.954 73 K CB 0.257 32.226 32.500 -0.885 0.000 0.774 73 K HN 0.142 nan 8.250 nan 0.000 0.480 74 K N 0.576 121.039 120.400 0.106 0.000 2.358 74 K HA 0.187 4.508 4.320 0.001 0.000 0.197 74 K C -0.808 175.847 176.600 0.092 0.000 1.025 74 K CA 0.030 56.377 56.287 0.100 0.000 1.104 74 K CB 1.344 33.864 32.500 0.034 0.000 0.855 74 K HN -0.051 nan 8.250 nan 0.000 0.531 75 V N 2.470 122.469 119.914 0.142 0.000 2.325 75 V HA 0.246 4.367 4.120 0.001 0.000 0.280 75 V C -0.409 175.510 176.094 -0.292 0.000 1.016 75 V CA -1.225 61.064 62.300 -0.018 0.000 0.818 75 V CB 1.162 33.011 31.823 0.043 0.000 1.019 75 V HN 0.064 nan 8.190 nan 0.000 0.434 76 K N 4.240 124.196 120.400 -0.740 0.000 2.451 76 K HA 0.391 4.711 4.320 0.001 0.000 0.280 76 K C -0.196 175.843 176.600 -0.934 0.000 1.020 76 K CA 0.098 55.460 56.287 -1.541 0.000 1.008 76 K CB 0.950 32.858 32.500 -0.987 0.000 0.917 76 K HN 0.689 nan 8.250 nan 0.000 0.478 77 E N 1.269 120.810 120.200 -1.098 0.000 2.416 77 E HA 0.083 4.433 4.350 0.001 0.000 0.273 77 E C -0.208 176.284 176.600 -0.179 0.000 0.935 77 E CA -0.822 55.368 56.400 -0.351 0.000 0.784 77 E CB 1.470 31.164 29.700 -0.009 0.000 1.301 77 E HN 0.450 nan 8.360 nan 0.000 0.454 78 D N 0.532 120.895 120.400 -0.062 0.000 2.149 78 D HA -0.159 4.481 4.640 0.001 0.000 0.198 78 D C 1.833 178.168 176.300 0.059 0.000 0.990 78 D CA 2.036 56.029 54.000 -0.011 0.000 0.839 78 D CB -0.371 40.417 40.800 -0.019 0.000 0.948 78 D HN 0.573 nan 8.370 nan 0.000 0.460 79 T N -2.576 112.024 114.554 0.077 0.000 3.007 79 T HA -0.161 4.189 4.350 0.001 0.000 0.270 79 T C 0.658 175.515 174.700 0.261 0.000 1.107 79 T CA -0.031 62.130 62.100 0.102 0.000 1.118 79 T CB -0.476 68.366 68.868 -0.044 0.000 0.889 79 T HN -0.008 nan 8.240 nan 0.000 0.506 80 W N 2.860 124.176 121.300 0.027 0.000 2.295 80 W HA 0.366 5.026 4.660 0.001 0.000 0.335 80 W C 0.374 176.908 176.519 0.025 0.000 1.351 80 W CA -0.643 56.726 57.345 0.039 0.000 1.273 80 W CB -0.240 29.239 29.460 0.032 0.000 1.214 80 W HN 0.295 nan 8.180 nan 0.000 0.563 81 Q N 3.146 123.036 119.800 0.150 0.000 2.337 81 Q HA 0.175 4.515 4.340 0.001 0.000 0.260 81 Q C -0.602 175.409 176.000 0.018 0.000 0.982 81 Q CA -0.795 55.058 55.803 0.084 0.000 0.734 81 Q CB 1.998 30.772 28.738 0.059 0.000 1.272 81 Q HN 0.301 nan 8.270 nan 0.000 0.461 82 K N 3.601 124.022 120.400 0.035 0.000 2.281 82 K HA 0.433 4.754 4.320 0.001 0.000 0.272 82 K C -1.286 175.309 176.600 -0.008 0.000 1.048 82 K CA -0.417 55.865 56.287 -0.008 0.000 0.898 82 K CB 0.512 33.028 32.500 0.025 0.000 1.128 82 K HN 0.346 nan 8.250 nan 0.000 0.460 83 L N 3.091 124.296 121.223 -0.030 0.000 2.342 83 L HA 0.394 4.734 4.340 0.001 0.000 0.271 83 L C -0.073 176.768 176.870 -0.048 0.000 1.008 83 L CA -0.585 54.235 54.840 -0.033 0.000 0.818 83 L CB 1.780 43.818 42.059 -0.035 0.000 1.296 83 L HN 0.575 nan 8.230 nan 0.000 0.427 84 E N 0.571 120.743 120.200 -0.047 0.000 2.349 84 E HA 0.408 4.758 4.350 0.001 0.000 0.265 84 E C -0.998 175.559 176.600 -0.071 0.000 1.064 84 E CA -0.743 55.624 56.400 -0.055 0.000 0.886 84 E CB 1.705 31.378 29.700 -0.046 0.000 1.036 84 E HN 0.221 nan 8.360 nan 0.000 0.413 85 V N 2.571 122.437 119.914 -0.079 0.000 2.432 85 V HA -0.014 4.107 4.120 0.001 0.000 0.275 85 V C 1.186 177.224 176.094 -0.093 0.000 1.043 85 V CA 0.236 62.480 62.300 -0.094 0.000 0.925 85 V CB 1.152 32.920 31.823 -0.092 0.000 0.985 85 V HN 0.806 nan 8.190 nan 0.000 0.466 86 E N 4.205 124.341 120.200 -0.106 0.000 2.122 86 E HA 0.036 4.387 4.350 0.001 0.000 0.190 86 E C 0.780 177.315 176.600 -0.109 0.000 0.977 86 E CA 0.639 56.981 56.400 -0.096 0.000 0.820 86 E CB 0.412 30.055 29.700 -0.096 0.000 0.770 86 E HN 0.606 nan 8.360 nan 0.000 0.462 87 K N 0.101 120.425 120.400 -0.127 0.000 2.542 87 K HA 0.203 4.523 4.320 0.001 0.000 0.259 87 K C -1.654 174.820 176.600 -0.210 0.000 0.932 87 K CA -0.533 55.633 56.287 -0.201 0.000 0.820 87 K CB 1.863 34.221 32.500 -0.237 0.000 1.345 87 K HN -0.106 nan 8.250 nan 0.000 0.432 88 Q N 2.573 122.197 119.800 -0.293 0.000 2.271 88 Q HA 0.371 4.712 4.340 0.001 0.000 0.258 88 Q C -1.158 174.658 176.000 -0.306 0.000 0.936 88 Q CA -0.503 55.196 55.803 -0.174 0.000 0.909 88 Q CB 1.356 30.024 28.738 -0.117 0.000 1.253 88 Q HN 0.417 nan 8.270 nan 0.000 0.440 89 F N 3.417 123.420 119.950 0.089 0.000 2.471 89 F HA 0.275 4.802 4.527 -0.000 0.000 0.318 89 F C -2.021 173.943 175.800 0.272 0.000 1.308 89 F CA -2.026 56.078 58.000 0.174 0.000 1.162 89 F CB 0.895 39.989 39.000 0.157 0.000 1.383 89 F HN 0.287 nan 8.300 nan 0.000 0.552 90 P HA -0.073 nan 4.420 nan 0.000 0.271 90 P C -0.056 177.355 177.300 0.186 0.000 1.218 90 P CA 0.055 63.247 63.100 0.153 0.000 0.780 90 P CB 0.680 32.388 31.700 0.014 0.000 0.901 91 H N 5.667 124.665 119.070 -0.120 0.000 3.094 91 H HA -0.019 4.537 4.556 0.002 0.000 0.320 91 H C -1.028 174.195 175.328 -0.175 0.000 1.000 91 H CA -0.773 54.963 56.048 -0.520 0.000 1.413 91 H CB 0.476 29.828 29.762 -0.684 0.000 1.405 91 H HN 0.296 nan 8.280 nan 0.000 0.586 92 P HA -0.157 nan 4.420 nan 0.000 0.218 92 P C 0.603 177.982 177.300 0.132 0.000 1.146 92 P CA 1.232 64.312 63.100 -0.034 0.000 0.813 92 P CB 0.438 32.077 31.700 -0.103 0.000 0.778 93 K N -1.289 119.345 120.400 0.391 0.000 2.410 93 K HA 0.079 4.400 4.320 0.001 0.000 0.200 93 K C 0.459 177.142 176.600 0.139 0.000 1.023 93 K CA -0.880 55.540 56.287 0.223 0.000 1.149 93 K CB -0.840 31.763 32.500 0.172 0.000 0.859 93 K HN 0.212 nan 8.250 nan 0.000 0.514 94 Y N 2.376 122.718 120.300 0.071 0.000 2.712 94 Y HA -0.072 4.479 4.550 0.000 0.000 0.333 94 Y C -0.093 175.809 175.900 0.003 0.000 1.225 94 Y CA -0.064 58.037 58.100 0.002 0.000 1.499 94 Y CB 0.385 38.855 38.460 0.017 0.000 1.288 94 Y HN -0.015 nan 8.280 nan 0.000 0.575 95 D N 4.861 124.794 120.400 -0.780 0.000 2.469 95 D HA 0.098 4.738 4.640 0.001 0.000 0.251 95 D C 0.140 175.894 176.300 -0.910 0.000 1.173 95 D CA -0.364 53.255 54.000 -0.634 0.000 0.882 95 D CB 0.896 41.522 40.800 -0.289 0.000 1.129 95 D HN 0.781 nan 8.370 nan 0.000 0.549 96 D N 3.179 123.097 120.400 -0.803 0.000 2.144 96 D HA -0.196 4.444 4.640 0.001 0.000 0.199 96 D C 1.506 177.661 176.300 -0.242 0.000 0.984 96 D CA 0.922 54.659 54.000 -0.438 0.000 0.834 96 D CB 0.244 40.968 40.800 -0.126 0.000 0.955 96 D HN 0.136 nan 8.370 nan 0.000 0.465 97 R N 0.066 120.441 120.500 -0.208 0.000 2.066 97 R HA 0.095 4.436 4.340 0.001 0.000 0.232 97 R C 2.447 178.649 176.300 -0.163 0.000 1.131 97 R CA 0.775 56.785 56.100 -0.150 0.000 0.955 97 R CB -0.742 29.491 30.300 -0.112 0.000 0.851 97 R HN 0.367 nan 8.270 nan 0.000 0.432 98 L N 0.467 121.589 121.223 -0.168 0.000 2.446 98 L HA 0.033 4.373 4.340 0.001 0.000 0.219 98 L C 0.556 177.328 176.870 -0.164 0.000 1.116 98 L CA 0.023 54.780 54.840 -0.138 0.000 0.844 98 L CB 0.057 42.072 42.059 -0.073 0.000 0.970 98 L HN -0.155 nan 8.230 nan 0.000 0.457 99 V N 0.452 120.249 119.914 -0.194 0.000 6.110 99 V HA -0.231 3.889 4.120 0.001 0.000 0.322 99 V C -0.253 175.884 176.094 0.071 0.000 0.518 99 V CA 0.298 62.553 62.300 -0.076 0.000 0.655 99 V CB -2.048 29.673 31.823 -0.171 0.000 0.283 99 V HN 0.197 nan 8.190 nan 0.000 0.990 100 L N 1.734 122.953 121.223 -0.007 0.000 2.330 100 L HA 0.744 5.085 4.340 0.001 0.000 0.271 100 L C 0.903 177.827 176.870 0.091 0.000 1.013 100 L CA 0.062 54.940 54.840 0.063 0.000 0.816 100 L CB 1.476 43.549 42.059 0.023 0.000 1.287 100 L HN 0.489 nan 8.230 nan 0.000 0.435 101 N N 1.674 120.419 118.700 0.076 0.000 2.727 101 N HA -0.231 4.509 4.740 0.001 0.000 0.249 101 N C -0.586 174.943 175.510 0.032 0.000 1.048 101 N CA 0.853 53.862 53.050 -0.068 0.000 0.714 101 N CB -1.155 37.168 38.487 -0.273 0.000 0.959 101 N HN 0.651 nan 8.380 nan 0.000 0.544 102 D N 1.204 121.672 120.400 0.114 0.000 2.508 102 D HA 0.470 5.110 4.640 0.001 0.000 0.224 102 D C 0.064 176.304 176.300 -0.099 0.000 1.171 102 D CA -0.026 54.032 54.000 0.097 0.000 1.006 102 D CB -0.125 40.834 40.800 0.264 0.000 1.073 102 D HN 0.492 nan 8.370 nan 0.000 0.513 103 I N 2.402 122.862 120.570 -0.184 0.000 2.787 103 I HA 0.438 4.608 4.170 0.001 0.000 0.294 103 I C -2.015 174.096 176.117 -0.010 0.000 1.365 103 I CA -0.835 60.388 61.300 -0.128 0.000 1.029 103 I CB 1.688 39.533 38.000 -0.258 0.000 1.313 103 I HN 0.253 nan 8.210 nan 0.000 0.431 104 M N 7.330 126.973 119.600 0.072 0.000 2.520 104 M HA 0.566 5.047 4.480 0.001 0.000 0.283 104 M C -2.337 174.066 176.300 0.172 0.000 1.237 104 M CA -0.596 54.811 55.300 0.178 0.000 0.885 104 M CB 2.411 35.029 32.600 0.030 0.000 1.727 104 M HN 0.541 nan 8.290 nan 0.000 0.468 105 L N 4.525 125.907 121.223 0.265 0.000 2.341 105 L HA 0.617 4.957 4.340 0.001 0.000 0.278 105 L C -1.458 175.617 176.870 0.341 0.000 1.005 105 L CA -0.761 54.208 54.840 0.216 0.000 0.818 105 L CB 1.997 44.084 42.059 0.046 0.000 1.259 105 L HN 0.662 nan 8.230 nan 0.000 0.418 106 L N 3.917 125.275 121.223 0.224 0.000 2.325 106 L HA 0.478 4.818 4.340 0.001 0.000 0.281 106 L C -0.200 176.579 176.870 -0.151 0.000 1.004 106 L CA -0.548 54.344 54.840 0.087 0.000 0.823 106 L CB 1.790 43.839 42.059 -0.017 0.000 1.236 106 L HN 0.509 nan 8.230 nan 0.000 0.415 107 K N 4.520 124.750 120.400 -0.283 0.000 2.248 107 K HA 0.495 4.815 4.320 0.001 0.000 0.281 107 K C -0.675 175.699 176.600 -0.377 0.000 1.054 107 K CA -0.547 55.278 56.287 -0.770 0.000 0.903 107 K CB 0.797 32.959 32.500 -0.564 0.000 1.077 107 K HN 0.540 nan 8.250 nan 0.000 0.474 108 L N 4.534 125.544 121.223 -0.355 0.000 2.417 108 L HA 0.126 4.466 4.340 0.001 0.000 0.268 108 L C 1.690 178.472 176.870 -0.147 0.000 1.158 108 L CA -0.602 54.124 54.840 -0.191 0.000 0.819 108 L CB 0.706 42.681 42.059 -0.140 0.000 1.112 108 L HN 0.657 nan 8.230 nan 0.000 0.458 109 K N 1.049 121.389 120.400 -0.100 0.000 2.063 109 K HA -0.087 4.233 4.320 0.001 0.000 0.208 109 K C 0.286 176.851 176.600 -0.059 0.000 1.048 109 K CA 1.416 57.660 56.287 -0.072 0.000 0.928 109 K CB 0.200 32.667 32.500 -0.054 0.000 0.713 109 K HN 0.545 nan 8.250 nan 0.000 0.442 110 E N -0.013 120.155 120.200 -0.054 0.000 2.392 110 E HA 0.275 4.625 4.350 0.001 0.000 0.269 110 E C -0.740 175.838 176.600 -0.037 0.000 0.924 110 E CA -0.676 55.702 56.400 -0.036 0.000 0.784 110 E CB 1.371 31.058 29.700 -0.021 0.000 1.292 110 E HN -0.108 nan 8.360 nan 0.000 0.447 111 K N 0.642 121.029 120.400 -0.021 0.000 2.249 111 K HA 0.516 4.836 4.320 0.001 0.000 0.280 111 K C -0.040 176.561 176.600 0.002 0.000 1.033 111 K CA -0.332 55.949 56.287 -0.010 0.000 0.946 111 K CB 1.106 33.608 32.500 0.003 0.000 1.005 111 K HN 0.538 nan 8.250 nan 0.000 0.469 112 A N 3.220 126.046 122.820 0.010 0.000 2.332 112 A HA 0.121 4.441 4.320 0.001 0.000 0.258 112 A C -0.319 177.282 177.584 0.029 0.000 1.087 112 A CA -0.395 51.655 52.037 0.022 0.000 0.802 112 A CB 0.100 19.119 19.000 0.032 0.000 1.042 112 A HN 0.855 nan 8.150 nan 0.000 0.489 113 N N 0.688 119.408 118.700 0.032 0.000 2.419 113 N HA 0.304 5.044 4.740 0.001 0.000 0.264 113 N C -0.562 174.972 175.510 0.039 0.000 1.031 113 N CA -0.327 52.742 53.050 0.032 0.000 0.951 113 N CB 0.867 39.371 38.487 0.028 0.000 1.101 113 N HN 0.546 nan 8.380 nan 0.000 0.488 114 L N 3.214 124.461 121.223 0.040 0.000 2.672 114 L HA 0.064 4.405 4.340 0.001 0.000 0.238 114 L C 1.180 178.072 176.870 0.038 0.000 1.392 114 L CA -0.132 54.736 54.840 0.046 0.000 1.238 114 L CB -1.606 40.483 42.059 0.049 0.000 1.548 114 L HN 0.667 nan 8.230 nan 0.000 0.423 115 T N -3.080 111.494 114.554 0.033 0.000 2.920 115 T HA 0.450 4.800 4.350 0.001 0.000 0.292 115 T C 0.253 174.964 174.700 0.018 0.000 1.093 115 T CA -0.870 61.243 62.100 0.022 0.000 0.944 115 T CB 0.826 69.705 68.868 0.017 0.000 1.605 115 T HN -0.063 nan 8.240 nan 0.000 0.590 116 L N 1.525 122.749 121.223 0.001 0.000 2.490 116 L HA 0.419 4.760 4.340 0.001 0.000 0.274 116 L C 1.744 178.589 176.870 -0.041 0.000 1.201 116 L CA 1.761 56.589 54.840 -0.020 0.000 0.869 116 L CB -0.114 41.921 42.059 -0.040 0.000 1.123 116 L HN 1.156 nan 8.230 nan 0.000 0.484 117 G N 2.172 110.950 108.800 -0.038 0.000 2.241 117 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 117 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 117 G C -0.022 174.917 174.900 0.065 0.000 0.998 117 G CA -0.035 45.050 45.100 -0.025 0.000 0.621 117 G HN 0.527 nan 8.290 nan 0.000 0.519 118 V N 0.451 120.397 119.914 0.055 0.000 2.623 118 V HA 0.846 4.967 4.120 0.001 0.000 0.304 118 V C 0.480 176.625 176.094 0.084 0.000 1.054 118 V CA 0.132 62.478 62.300 0.077 0.000 0.882 118 V CB 1.454 33.321 31.823 0.073 0.000 1.002 118 V HN 1.280 nan 8.190 nan 0.000 0.424 119 G N 2.209 111.080 108.800 0.118 0.000 2.682 119 G HA2 0.744 4.705 3.960 0.001 0.000 0.290 119 G HA3 0.744 4.705 3.960 0.001 0.000 0.290 119 G C -0.563 174.466 174.900 0.215 0.000 1.425 119 G CA -0.016 45.170 45.100 0.143 0.000 0.807 119 G HN 0.748 nan 8.290 nan 0.000 0.482 120 T N -2.183 112.489 114.554 0.196 0.000 2.912 120 T HA 0.694 5.044 4.350 0.001 0.000 0.280 120 T C -0.667 174.160 174.700 0.213 0.000 0.989 120 T CA -0.632 61.592 62.100 0.207 0.000 0.995 120 T CB 1.789 70.734 68.868 0.130 0.000 1.077 120 T HN 0.929 nan 8.240 nan 0.000 0.531 121 L N 2.310 123.617 121.223 0.140 0.000 2.349 121 L HA 0.575 4.916 4.340 0.001 0.000 0.278 121 L C -2.611 174.261 176.870 0.004 0.000 0.996 121 L CA -2.226 52.581 54.840 -0.055 0.000 0.825 121 L CB 1.614 43.450 42.059 -0.371 0.000 1.243 121 L HN 0.511 nan 8.230 nan 0.000 0.412 122 P HA 0.242 nan 4.420 nan 0.000 0.271 122 P C -0.670 176.628 177.300 -0.004 0.000 1.216 122 P CA -0.136 62.964 63.100 -0.001 0.000 0.776 122 P CB 0.994 32.690 31.700 -0.008 0.000 0.881 123 I N -0.905 119.685 120.570 0.033 0.000 2.863 123 I HA 0.511 4.682 4.170 0.001 0.000 0.311 123 I C 0.272 176.409 176.117 0.033 0.000 1.026 123 I CA -1.188 60.144 61.300 0.053 0.000 1.077 123 I CB 1.927 39.998 38.000 0.120 0.000 1.262 123 I HN 0.282 nan 8.210 nan 0.000 0.461 124 S N 2.848 118.571 115.700 0.039 0.000 2.572 124 S HA 0.565 5.036 4.470 0.001 0.000 0.279 124 S C 0.237 174.862 174.600 0.042 0.000 1.341 124 S CA -0.505 57.715 58.200 0.034 0.000 1.043 124 S CB 1.020 64.243 63.200 0.038 0.000 0.887 124 S HN 1.010 nan 8.310 nan 0.000 0.516 125 A N 1.905 124.742 122.820 0.028 0.000 2.332 125 A HA 0.375 4.696 4.320 0.001 0.000 0.258 125 A C 1.303 178.906 177.584 0.032 0.000 1.087 125 A CA -0.419 51.632 52.037 0.024 0.000 0.802 125 A CB 0.079 19.086 19.000 0.012 0.000 1.042 125 A HN 1.083 nan 8.150 nan 0.000 0.489 126 K N 0.337 120.753 120.400 0.027 0.000 2.173 126 K HA -0.169 4.151 4.320 0.001 0.000 0.207 126 K C 0.969 177.585 176.600 0.026 0.000 1.046 126 K CA 2.023 58.326 56.287 0.027 0.000 0.929 126 K CB -0.121 32.383 32.500 0.007 0.000 0.720 126 K HN 0.773 nan 8.250 nan 0.000 0.453 127 S N -0.258 115.453 115.700 0.019 0.000 2.711 127 S HA 0.109 4.579 4.470 0.001 0.000 0.247 127 S C 0.030 174.640 174.600 0.016 0.000 1.079 127 S CA -0.682 57.529 58.200 0.017 0.000 1.050 127 S CB 0.117 63.324 63.200 0.010 0.000 0.885 127 S HN 0.408 nan 8.310 nan 0.000 0.498 128 N N 0.924 119.636 118.700 0.020 0.000 2.291 128 N HA 0.134 4.874 4.740 0.001 0.000 0.244 128 N C -0.144 175.377 175.510 0.018 0.000 1.216 128 N CA -0.146 52.913 53.050 0.015 0.000 0.879 128 N CB 0.839 39.333 38.487 0.012 0.000 1.167 128 N HN 0.275 nan 8.380 nan 0.000 0.515 129 S N 0.546 116.261 115.700 0.026 0.000 2.592 129 S HA 0.179 4.650 4.470 0.001 0.000 0.256 129 S C 0.186 174.795 174.600 0.015 0.000 1.369 129 S CA -0.289 57.928 58.200 0.028 0.000 0.984 129 S CB 0.276 63.499 63.200 0.039 0.000 0.919 129 S HN 0.367 nan 8.310 nan 0.000 0.576 130 I N 2.999 123.576 120.570 0.011 0.000 2.392 130 I HA 0.514 4.684 4.170 0.001 0.000 0.295 130 I C -2.114 174.005 176.117 0.002 0.000 0.985 130 I CA -1.971 59.327 61.300 -0.002 0.000 1.221 130 I CB 1.669 39.658 38.000 -0.019 0.000 1.366 130 I HN 0.464 nan 8.210 nan 0.000 0.467 131 P HA 0.475 nan 4.420 nan 0.000 0.287 131 P C -2.834 174.466 177.300 0.000 0.000 1.270 131 P CA -1.860 61.242 63.100 0.004 0.000 0.844 131 P CB 0.517 32.219 31.700 0.004 0.000 1.068 132 P HA 0.091 nan 4.420 nan 0.000 0.267 132 P C 1.061 178.358 177.300 -0.004 0.000 1.201 132 P CA 1.289 64.392 63.100 0.004 0.000 0.775 132 P CB -0.048 31.660 31.700 0.014 0.000 0.854 133 G N 0.628 109.422 108.800 -0.010 0.000 2.279 133 G HA2 -0.193 3.767 3.960 0.001 0.000 0.223 133 G HA3 -0.193 3.767 3.960 0.001 0.000 0.223 133 G C 0.218 175.107 174.900 -0.018 0.000 1.015 133 G CA -0.473 44.620 45.100 -0.011 0.000 0.621 133 G HN 0.511 nan 8.290 nan 0.000 0.506 134 R N 0.567 121.053 120.500 -0.022 0.000 2.543 134 R HA 0.483 4.824 4.340 0.001 0.000 0.277 134 R C 0.120 176.396 176.300 -0.040 0.000 1.074 134 R CA -0.202 55.881 56.100 -0.029 0.000 1.076 134 R CB 1.138 31.419 30.300 -0.030 0.000 0.993 134 R HN 0.217 nan 8.270 nan 0.000 0.459 135 V N 3.731 123.622 119.914 -0.038 0.000 2.383 135 V HA 0.232 4.352 4.120 0.001 0.000 0.275 135 V C 0.384 176.446 176.094 -0.053 0.000 1.036 135 V CA -0.371 61.902 62.300 -0.044 0.000 0.889 135 V CB 1.177 32.982 31.823 -0.031 0.000 0.985 135 V HN 0.809 nan 8.190 nan 0.000 0.459 136 c N 4.587 123.142 118.600 -0.075 0.000 2.967 136 c HA 0.741 5.311 4.570 0.001 0.000 0.372 136 c C 0.067 174.112 174.090 -0.074 0.000 1.455 136 c CA -1.129 55.150 56.329 -0.084 0.000 1.638 136 c CB 1.937 44.372 42.510 -0.125 0.000 2.096 136 c HN 0.835 nan 8.230 nan 0.000 0.466 137 R N 0.360 120.821 120.500 -0.066 0.000 2.561 137 R HA 0.673 5.014 4.340 0.001 0.000 0.297 137 R C -0.833 175.452 176.300 -0.024 0.000 0.969 137 R CA -0.047 56.031 56.100 -0.037 0.000 0.879 137 R CB 1.615 31.904 30.300 -0.019 0.000 1.178 137 R HN 0.858 nan 8.270 nan 0.000 0.445 138 A N 2.498 125.327 122.820 0.015 0.000 2.303 138 A HA 0.682 5.003 4.320 0.001 0.000 0.317 138 A C -0.553 177.065 177.584 0.057 0.000 1.149 138 A CA -0.573 51.519 52.037 0.091 0.000 0.822 138 A CB 1.109 20.230 19.000 0.202 0.000 1.131 138 A HN 0.424 nan 8.150 nan 0.000 0.493 139 V N 1.336 121.283 119.914 0.055 0.000 2.569 139 V HA 0.796 4.917 4.120 0.001 0.000 0.301 139 V C 0.421 176.504 176.094 -0.019 0.000 1.044 139 V CA 0.297 62.592 62.300 -0.010 0.000 0.874 139 V CB 1.398 33.216 31.823 -0.008 0.000 1.002 139 V HN 1.522 nan 8.190 nan 0.000 0.424 140 G N 2.270 111.015 108.800 -0.092 0.000 2.606 140 G HA2 0.476 4.437 3.960 0.001 0.000 0.300 140 G HA3 0.476 4.437 3.960 0.001 0.000 0.300 140 G C -1.125 173.697 174.900 -0.130 0.000 1.360 140 G CA -0.384 44.693 45.100 -0.038 0.000 0.783 140 G HN 0.507 nan 8.290 nan 0.000 0.484 141 W N 1.046 122.416 121.300 0.115 0.000 3.123 141 W HA 0.329 4.989 4.660 0.001 0.000 0.383 141 W C 1.158 177.743 176.519 0.110 0.000 1.102 141 W CA -0.095 57.311 57.345 0.100 0.000 1.865 141 W CB 0.706 30.262 29.460 0.160 0.000 1.111 141 W HN 0.778 nan 8.180 nan 0.000 0.621 142 G N 1.315 110.280 108.800 0.274 0.000 2.590 142 G HA2 0.098 4.058 3.960 0.001 0.000 0.276 142 G HA3 0.098 4.058 3.960 0.001 0.000 0.276 142 G C 0.284 175.307 174.900 0.205 0.000 1.337 142 G CA -0.553 44.684 45.100 0.230 0.000 1.030 142 G HN -0.018 nan 8.290 nan 0.000 0.534 143 R N -0.976 119.661 120.500 0.227 0.000 2.623 143 R HA 0.136 4.477 4.340 0.001 0.000 0.271 143 R C 1.574 177.962 176.300 0.146 0.000 1.043 143 R CA 0.679 56.901 56.100 0.203 0.000 1.083 143 R CB 0.334 30.807 30.300 0.288 0.000 0.974 143 R HN 0.653 nan 8.270 nan 0.000 0.436 144 T N -1.556 113.049 114.554 0.085 0.000 3.148 144 T HA 0.055 4.406 4.350 0.001 0.000 0.253 144 T C 0.635 175.332 174.700 -0.005 0.000 1.134 144 T CA 0.067 62.193 62.100 0.042 0.000 1.051 144 T CB -0.113 68.774 68.868 0.032 0.000 0.959 144 T HN 0.513 nan 8.240 nan 0.000 0.525 148 N N 0.229 118.922 118.700 -0.012 0.000 2.214 148 N HA 0.235 4.975 4.740 0.001 0.000 0.214 148 N C 0.106 175.639 175.510 0.037 0.000 1.132 148 N CA -0.102 52.969 53.050 0.034 0.000 0.856 148 N CB 0.870 39.370 38.487 0.022 0.000 1.020 148 N HN 0.566 nan 8.380 nan 0.000 0.509 149 E N 1.571 121.789 120.200 0.031 0.000 2.283 149 E HA 0.255 4.606 4.350 0.001 0.000 0.267 149 E C -2.258 174.384 176.600 0.070 0.000 1.045 149 E CA -1.935 54.489 56.400 0.039 0.000 0.884 149 E CB 0.997 30.710 29.700 0.022 0.000 1.106 149 E HN 0.035 nan 8.360 nan 0.000 0.408 150 P HA 0.210 nan 4.420 nan 0.000 0.277 150 P C -2.678 174.681 177.300 0.099 0.000 1.271 150 P CA -1.693 61.455 63.100 0.080 0.000 0.795 150 P CB -0.113 31.623 31.700 0.061 0.000 1.101 151 P HA 0.079 nan 4.420 nan 0.000 0.271 151 P C 0.206 177.582 177.300 0.126 0.000 1.216 151 P CA 0.343 63.530 63.100 0.146 0.000 0.771 151 P CB 0.211 32.006 31.700 0.159 0.000 0.864 152 S N 1.885 117.672 115.700 0.145 0.000 2.549 152 S HA 0.013 4.484 4.470 0.001 0.000 0.283 152 S C 1.030 175.722 174.600 0.154 0.000 1.320 152 S CA -0.237 58.033 58.200 0.117 0.000 1.058 152 S CB -0.073 63.178 63.200 0.084 0.000 0.882 152 S HN 0.325 nan 8.310 nan 0.000 0.498 153 D N 2.010 122.458 120.400 0.079 0.000 2.149 153 D HA -0.006 4.635 4.640 0.001 0.000 0.201 153 D C 1.061 177.416 176.300 0.091 0.000 0.972 153 D CA 1.079 55.106 54.000 0.046 0.000 0.835 153 D CB -0.264 40.543 40.800 0.012 0.000 0.966 153 D HN 0.722 nan 8.370 nan 0.000 0.476 154 T N -0.717 113.842 114.554 0.010 0.000 2.928 154 T HA 0.410 4.761 4.350 0.001 0.000 0.284 154 T C 0.138 174.700 174.700 -0.230 0.000 1.008 154 T CA -1.021 60.957 62.100 -0.203 0.000 1.057 154 T CB 1.989 70.667 68.868 -0.318 0.000 1.018 154 T HN -0.161 nan 8.240 nan 0.000 0.493 155 L N 2.436 123.378 121.223 -0.467 0.000 2.453 155 L HA 0.287 4.628 4.340 0.001 0.000 0.272 155 L C 0.004 176.665 176.870 -0.349 0.000 1.182 155 L CA 0.647 55.041 54.840 -0.743 0.000 0.858 155 L CB 0.074 41.709 42.059 -0.707 0.000 1.120 155 L HN 0.661 nan 8.230 nan 0.000 0.474 156 Q N 4.284 123.889 119.800 -0.324 0.000 2.399 156 Q HA 0.563 4.904 4.340 0.001 0.000 0.276 156 Q C -1.161 174.770 176.000 -0.115 0.000 1.098 156 Q CA -0.690 55.026 55.803 -0.145 0.000 0.827 156 Q CB 2.390 31.079 28.738 -0.082 0.000 1.386 156 Q HN 0.758 nan 8.270 nan 0.000 0.443 157 E N -0.966 119.201 120.200 -0.055 0.000 2.366 157 E HA 0.746 5.097 4.350 0.001 0.000 0.278 157 E C -1.422 175.174 176.600 -0.008 0.000 0.923 157 E CA -0.938 55.444 56.400 -0.030 0.000 0.761 157 E CB 2.356 32.038 29.700 -0.030 0.000 1.231 157 E HN 0.212 nan 8.360 nan 0.000 0.443 158 V N 1.381 121.299 119.914 0.006 0.000 3.012 158 V HA 0.396 4.517 4.120 0.001 0.000 0.307 158 V C -1.498 174.599 176.094 0.005 0.000 1.166 158 V CA -0.818 61.488 62.300 0.010 0.000 0.974 158 V CB 2.228 34.066 31.823 0.025 0.000 1.040 158 V HN 0.715 nan 8.190 nan 0.000 0.428 159 K N 5.394 125.793 120.400 -0.002 0.000 2.270 159 K HA 0.663 4.984 4.320 0.001 0.000 0.276 159 K C -0.760 175.830 176.600 -0.015 0.000 1.023 159 K CA -0.077 56.202 56.287 -0.014 0.000 0.955 159 K CB 1.053 33.545 32.500 -0.014 0.000 0.975 159 K HN 0.630 nan 8.250 nan 0.000 0.471 160 M N 1.938 121.515 119.600 -0.038 0.000 2.322 160 M HA 0.269 4.749 4.480 0.001 0.000 0.286 160 M C -0.805 175.451 176.300 -0.073 0.000 1.111 160 M CA -0.603 54.668 55.300 -0.048 0.000 0.941 160 M CB 2.718 35.282 32.600 -0.060 0.000 1.671 160 M HN 0.474 nan 8.290 nan 0.000 0.470 161 R N 2.341 122.809 120.500 -0.053 0.000 2.459 161 R HA 0.549 4.889 4.340 0.001 0.000 0.281 161 R C -0.752 175.508 176.300 -0.067 0.000 1.050 161 R CA -0.608 55.459 56.100 -0.054 0.000 1.055 161 R CB 0.883 31.164 30.300 -0.031 0.000 1.045 161 R HN 0.594 nan 8.270 nan 0.000 0.495 162 I N 6.044 126.573 120.570 -0.067 0.000 2.471 162 I HA 0.107 4.277 4.170 0.001 0.000 0.286 162 I C 0.399 176.500 176.117 -0.026 0.000 1.079 162 I CA 0.096 61.359 61.300 -0.061 0.000 1.398 162 I CB 0.484 38.453 38.000 -0.052 0.000 1.403 162 I HN 0.545 nan 8.210 nan 0.000 0.530 163 L N 4.416 125.631 121.223 -0.014 0.000 2.365 163 L HA 0.410 4.750 4.340 0.001 0.000 0.267 163 L C 0.146 177.027 176.870 0.019 0.000 1.033 163 L CA -0.994 53.846 54.840 0.001 0.000 0.802 163 L CB 1.203 43.262 42.059 0.000 0.000 1.267 163 L HN 0.464 nan 8.230 nan 0.000 0.457 164 D N 1.098 121.511 120.400 0.022 0.000 2.389 164 D HA 0.092 4.732 4.640 0.001 0.000 0.247 164 D C -1.458 174.874 176.300 0.053 0.000 1.128 164 D CA -1.290 52.734 54.000 0.040 0.000 0.884 164 D CB 1.120 41.939 40.800 0.032 0.000 1.194 164 D HN 0.217 nan 8.370 nan 0.000 0.441 165 P HA -0.243 nan 4.420 nan 0.000 0.219 165 P C 0.854 178.205 177.300 0.086 0.000 1.145 165 P CA 1.051 64.267 63.100 0.193 0.000 0.813 165 P CB 0.263 32.151 31.700 0.313 0.000 0.771 166 Q N -0.429 119.407 119.800 0.060 0.000 2.224 166 Q HA -0.021 4.320 4.340 0.001 0.000 0.203 166 Q C 2.251 178.258 176.000 0.011 0.000 0.970 166 Q CA 1.402 57.228 55.803 0.039 0.000 0.865 166 Q CB -0.875 27.886 28.738 0.037 0.000 0.922 166 Q HN 0.283 nan 8.270 nan 0.000 0.445 167 A N -0.769 122.048 122.820 -0.005 0.000 2.172 167 A HA -0.099 4.222 4.320 0.001 0.000 0.216 167 A C 1.811 179.414 177.584 0.032 0.000 1.154 167 A CA 0.733 52.779 52.037 0.014 0.000 0.701 167 A CB -0.221 18.785 19.000 0.010 0.000 0.789 167 A HN 0.385 nan 8.150 nan 0.000 0.465 168 c N -0.222 118.281 118.600 -0.162 0.000 2.881 168 c HA 0.178 4.749 4.570 0.001 0.000 0.290 168 c C 2.108 175.982 174.090 -0.359 0.000 1.362 168 c CA -0.057 56.023 56.329 -0.416 0.000 1.757 168 c CB -1.155 40.733 42.510 -1.038 0.000 2.265 168 c HN 0.813 nan 8.230 nan 0.000 0.600 169 K N 1.099 121.436 120.400 -0.105 0.000 2.362 169 K HA -0.173 4.148 4.320 0.001 0.000 0.200 169 K C 1.209 177.779 176.600 -0.051 0.000 1.046 169 K CA 1.769 58.044 56.287 -0.021 0.000 0.952 169 K CB -0.584 31.937 32.500 0.035 0.000 0.753 169 K HN 0.807 nan 8.250 nan 0.000 0.466 170 H N -1.323 117.635 119.070 -0.186 0.000 2.559 170 H HA 0.108 4.664 4.556 0.001 0.000 0.273 170 H C -0.402 174.762 175.328 -0.272 0.000 1.000 170 H CA -0.187 55.703 56.048 -0.263 0.000 1.195 170 H CB -0.195 29.337 29.762 -0.383 0.000 1.368 170 H HN 0.036 nan 8.280 nan 0.000 0.592 171 F N 3.437 123.215 119.950 -0.286 0.000 2.309 171 F HA 0.169 4.697 4.527 0.001 0.000 0.366 171 F C 1.079 176.862 175.800 -0.028 0.000 1.104 171 F CA -1.450 56.477 58.000 -0.122 0.000 1.179 171 F CB 1.016 39.966 39.000 -0.083 0.000 1.437 171 F HN 0.241 nan 8.300 nan 0.000 0.528 172 E N 0.374 120.649 120.200 0.126 0.000 2.253 172 E HA -0.253 4.098 4.350 0.001 0.000 0.202 172 E C 0.122 176.740 176.600 0.031 0.000 1.014 172 E CA 1.591 58.031 56.400 0.066 0.000 0.823 172 E CB -0.092 29.633 29.700 0.041 0.000 0.736 172 E HN 0.512 nan 8.360 nan 0.000 0.478 173 D N -0.232 120.192 120.400 0.040 0.000 2.424 173 D HA 0.096 4.736 4.640 0.001 0.000 0.220 173 D C -0.290 175.879 176.300 -0.219 0.000 1.150 173 D CA -0.322 53.637 54.000 -0.068 0.000 0.831 173 D CB -0.305 40.485 40.800 -0.016 0.000 0.981 173 D HN 0.059 nan 8.370 nan 0.000 0.500 174 F N 2.351 122.150 119.950 -0.253 0.000 2.418 174 F HA 0.166 4.694 4.527 0.001 0.000 0.341 174 F C 0.464 175.938 175.800 -0.543 0.000 1.120 174 F CA 0.267 58.127 58.000 -0.232 0.000 1.232 174 F CB 0.545 39.529 39.000 -0.027 0.000 1.175 174 F HN -0.053 nan 8.300 nan 0.000 0.569 178 E N 3.183 123.251 120.200 -0.220 0.000 2.007 178 E HA -0.066 4.285 4.350 0.001 0.000 0.194 178 E C -0.746 175.573 176.600 -0.468 0.000 0.999 178 E CA 1.726 57.956 56.400 -0.283 0.000 0.811 178 E CB -1.533 27.988 29.700 -0.298 0.000 0.762 178 E HN 0.502 nan 8.360 nan 0.000 0.450 179 P HA 0.099 nan 4.420 nan 0.000 0.251 179 P C 0.060 177.305 177.300 -0.091 0.000 1.223 179 P CA 0.545 63.354 63.100 -0.484 0.000 0.796 179 P CB 0.475 31.913 31.700 -0.437 0.000 1.068 180 Q N -0.409 119.274 119.800 -0.195 0.000 2.445 180 Q HA 0.663 5.004 4.340 0.001 0.000 0.281 180 Q C -0.695 175.338 176.000 0.056 0.000 1.101 180 Q CA -0.938 54.816 55.803 -0.083 0.000 0.833 180 Q CB 2.378 30.980 28.738 -0.225 0.000 1.416 180 Q HN -0.035 nan 8.270 nan 0.000 0.451 181 L N 0.112 121.488 121.223 0.254 0.000 2.362 181 L HA 0.555 4.895 4.340 0.001 0.000 0.271 181 L C -1.083 175.987 176.870 0.333 0.000 1.002 181 L CA -1.012 53.993 54.840 0.275 0.000 0.818 181 L CB 2.053 44.187 42.059 0.126 0.000 1.298 181 L HN 0.638 nan 8.230 nan 0.000 0.420 182 c N 3.890 122.615 118.600 0.208 0.000 2.223 182 c HA 0.692 5.262 4.570 0.001 0.000 0.324 182 c C -0.072 174.020 174.090 0.003 0.000 1.196 182 c CA -0.361 55.972 56.329 0.007 0.000 1.628 182 c CB -0.279 42.152 42.510 -0.132 0.000 2.229 182 c HN 0.508 nan 8.230 nan 0.000 0.486 183 V N 6.491 126.413 119.914 0.013 0.000 2.604 183 V HA 0.987 5.108 4.120 0.001 0.000 0.305 183 V C 0.656 176.764 176.094 0.024 0.000 1.043 183 V CA 0.627 62.892 62.300 -0.058 0.000 0.888 183 V CB 0.894 32.515 31.823 -0.336 0.000 0.995 183 V HN 1.419 nan 8.190 nan 0.000 0.429 184 G N 3.064 111.862 108.800 -0.002 0.000 2.498 184 G HA2 0.004 3.965 3.960 0.001 0.000 0.651 184 G HA3 0.004 3.965 3.960 0.001 0.000 0.651 184 G C 0.072 174.990 174.900 0.031 0.000 1.284 184 G CA -0.317 44.802 45.100 0.031 0.000 0.950 184 G HN 0.640 nan 8.290 nan 0.000 0.511 185 K N -1.391 119.004 120.400 -0.008 0.000 3.101 185 K HA -0.257 4.064 4.320 0.001 0.000 0.280 185 K C 1.246 177.843 176.600 -0.005 0.000 1.060 185 K CA 2.509 58.790 56.287 -0.010 0.000 0.868 185 K CB -0.544 31.949 32.500 -0.011 0.000 1.351 185 K HN 0.651 nan 8.250 nan 0.000 0.421 186 K N -0.058 120.343 120.400 0.001 0.000 2.210 186 K HA 0.332 4.652 4.320 0.001 0.000 0.236 186 K C 1.748 178.353 176.600 0.008 0.000 1.016 186 K CA -0.298 55.991 56.287 0.003 0.000 0.913 186 K CB 0.585 33.088 32.500 0.005 0.000 1.141 186 K HN 0.120 nan 8.250 nan 0.000 0.462 187 I N -2.388 118.186 120.570 0.006 0.000 3.854 187 I HA 0.187 4.358 4.170 0.001 0.000 0.312 187 I C 0.390 176.518 176.117 0.018 0.000 1.273 187 I CA -0.214 61.089 61.300 0.006 0.000 1.298 187 I CB 0.185 38.181 38.000 -0.006 0.000 1.071 187 I HN 0.191 nan 8.210 nan 0.000 0.428 188 R N 3.426 123.939 120.500 0.021 0.000 2.504 188 R HA 0.124 4.464 4.340 0.001 0.000 0.291 188 R C -0.442 175.894 176.300 0.059 0.000 0.974 188 R CA 0.561 56.681 56.100 0.033 0.000 1.077 188 R CB -0.081 30.233 30.300 0.024 0.000 0.926 188 R HN 0.486 nan 8.270 nan 0.000 0.407 189 N N 0.465 119.215 118.700 0.082 0.000 3.465 189 N HA 0.141 4.881 4.740 0.001 0.000 0.244 189 N C -1.611 173.996 175.510 0.162 0.000 1.454 189 N CA -0.508 52.623 53.050 0.134 0.000 0.865 189 N CB 0.909 39.477 38.487 0.134 0.000 1.439 189 N HN 0.151 nan 8.380 nan 0.000 0.480 190 V N -1.366 118.675 119.914 0.211 0.000 3.093 190 V HA 0.840 4.961 4.120 0.001 0.000 0.320 190 V C -0.612 175.643 176.094 0.267 0.000 1.093 190 V CA -0.256 62.163 62.300 0.198 0.000 1.016 190 V CB 1.498 33.408 31.823 0.146 0.000 1.096 190 V HN 0.788 nan 8.190 nan 0.000 0.452 191 Y N -0.462 119.874 120.300 0.061 0.000 2.967 191 Y HA 0.473 5.024 4.550 0.001 0.000 0.311 191 Y C -0.092 175.851 175.900 0.071 0.000 1.555 191 Y CA -1.397 56.742 58.100 0.064 0.000 1.084 191 Y CB 1.482 39.984 38.460 0.069 0.000 1.508 191 Y HN 0.661 nan 8.280 nan 0.000 0.457 192 K N 1.353 121.485 120.400 -0.446 0.000 2.473 192 K HA 0.254 4.574 4.320 0.001 0.000 0.277 192 K C 0.523 177.149 176.600 0.043 0.000 1.052 192 K CA 1.621 57.773 56.287 -0.226 0.000 1.114 192 K CB -0.205 32.132 32.500 -0.273 0.000 0.869 192 K HN 0.885 nan 8.250 nan 0.000 0.481 193 G N 2.946 111.783 108.800 0.062 0.000 2.232 193 G HA2 -0.220 3.741 3.960 0.001 0.000 0.226 193 G HA3 -0.220 3.741 3.960 0.001 0.000 0.226 193 G C 0.491 175.482 174.900 0.151 0.000 0.996 193 G CA 0.085 45.261 45.100 0.126 0.000 0.626 193 G HN 0.684 nan 8.290 nan 0.000 0.509 194 D N 1.164 121.636 120.400 0.120 0.000 2.333 194 D HA 0.173 4.814 4.640 0.001 0.000 0.208 194 D C 1.397 177.737 176.300 0.068 0.000 0.984 194 D CA 0.783 54.851 54.000 0.113 0.000 0.873 194 D CB 0.052 40.910 40.800 0.097 0.000 0.935 194 D HN 0.388 nan 8.370 nan 0.000 0.521 195 S N -0.391 115.337 115.700 0.047 0.000 2.561 195 S HA 0.258 4.728 4.470 0.001 0.000 0.294 195 S C 1.603 176.206 174.600 0.005 0.000 1.294 195 S CA 0.810 59.024 58.200 0.023 0.000 1.055 195 S CB 0.874 64.130 63.200 0.092 0.000 0.819 195 S HN 0.478 nan 8.310 nan 0.000 0.503 196 G N 2.010 110.818 108.800 0.013 0.000 2.253 196 G HA2 -0.193 3.767 3.960 0.001 0.000 0.251 196 G HA3 -0.193 3.767 3.960 0.001 0.000 0.251 196 G C 0.421 175.465 174.900 0.240 0.000 0.998 196 G CA -0.068 45.082 45.100 0.083 0.000 0.621 196 G HN 1.173 nan 8.290 nan 0.000 0.524 197 G N 1.257 110.169 108.800 0.186 0.000 2.544 197 G HA2 0.551 4.511 3.960 0.001 0.000 0.242 197 G HA3 0.551 4.511 3.960 0.001 0.000 0.242 197 G C -1.797 173.199 174.900 0.160 0.000 1.247 197 G CA -0.019 45.208 45.100 0.211 0.000 0.840 197 G HN 0.403 nan 8.290 nan 0.000 0.578 198 P HA 0.319 nan 4.420 nan 0.000 0.287 198 P C -1.047 176.219 177.300 -0.056 0.000 1.270 198 P CA -0.777 62.158 63.100 -0.275 0.000 0.844 198 P CB 2.126 33.249 31.700 -0.962 0.000 1.068 199 L N 3.196 124.402 121.223 -0.029 0.000 2.276 199 L HA 0.399 4.740 4.340 0.001 0.000 0.286 199 L C -1.060 175.734 176.870 -0.126 0.000 1.024 199 L CA -0.476 54.334 54.840 -0.050 0.000 0.826 199 L CB 0.086 42.056 42.059 -0.147 0.000 1.211 199 L HN 0.161 nan 8.230 nan 0.000 0.422 200 L N 5.088 126.240 121.223 -0.118 0.000 2.325 200 L HA 0.744 5.085 4.340 0.001 0.000 0.278 200 L C -0.331 176.487 176.870 -0.087 0.000 1.023 200 L CA -0.032 54.737 54.840 -0.118 0.000 0.811 200 L CB 1.707 43.700 42.059 -0.110 0.000 1.249 200 L HN 0.656 nan 8.230 nan 0.000 0.431 209 A N 5.287 128.000 122.820 -0.178 0.000 2.444 209 A HA 0.452 4.772 4.320 0.001 0.000 0.273 209 A C 0.739 178.278 177.584 -0.076 0.000 1.136 209 A CA 0.166 52.069 52.037 -0.223 0.000 0.799 209 A CB 0.364 19.134 19.000 -0.384 0.000 1.081 209 A HN 0.676 nan 8.150 nan 0.000 0.509 210 Q N 1.619 121.384 119.800 -0.058 0.000 2.353 210 Q HA 0.199 4.540 4.340 0.001 0.000 0.240 210 Q C 0.782 176.818 176.000 0.060 0.000 0.868 210 Q CA 1.045 56.850 55.803 0.004 0.000 0.944 210 Q CB 1.203 29.927 28.738 -0.025 0.000 1.104 210 Q HN 0.896 nan 8.270 nan 0.000 0.531 211 G N 0.086 108.928 108.800 0.069 0.000 2.727 211 G HA2 0.697 4.658 3.960 0.001 0.000 0.289 211 G HA3 0.697 4.658 3.960 0.001 0.000 0.289 211 G C -1.411 173.656 174.900 0.279 0.000 1.418 211 G CA -0.583 44.636 45.100 0.198 0.000 0.818 211 G HN 0.015 nan 8.290 nan 0.000 0.486 212 I N 0.804 121.584 120.570 0.350 0.000 2.512 212 I HA 0.478 4.648 4.170 0.001 0.000 0.287 212 I C 0.554 176.675 176.117 0.007 0.000 1.069 212 I CA -0.985 60.462 61.300 0.245 0.000 1.056 212 I CB 2.057 40.181 38.000 0.206 0.000 1.229 212 I HN 0.667 nan 8.210 nan 0.000 0.429 213 A N 4.042 126.703 122.820 -0.265 0.000 2.548 213 A HA 0.241 4.562 4.320 0.001 0.000 0.247 213 A C 0.875 178.218 177.584 -0.402 0.000 1.067 213 A CA 0.664 52.157 52.037 -0.907 0.000 0.757 213 A CB 0.508 19.181 19.000 -0.545 0.000 0.996 213 A HN 0.832 nan 8.150 nan 0.000 0.504 214 S N 1.671 117.105 115.700 -0.442 0.000 2.942 214 S HA 0.451 4.922 4.470 0.001 0.000 0.220 214 S C 0.030 174.604 174.600 -0.044 0.000 0.945 214 S CA 0.879 59.017 58.200 -0.103 0.000 0.851 214 S CB -0.036 63.112 63.200 -0.086 0.000 0.820 214 S HN 1.120 nan 8.310 nan 0.000 0.624 215 Y N 0.706 120.864 120.300 -0.236 0.000 2.588 215 Y HA 0.787 5.337 4.550 0.001 0.000 0.343 215 Y C -0.681 175.084 175.900 -0.225 0.000 1.065 215 Y CA -1.261 56.690 58.100 -0.248 0.000 1.038 215 Y CB 1.209 39.506 38.460 -0.271 0.000 1.297 215 Y HN 0.189 nan 8.280 nan 0.000 0.467 216 V N 0.001 119.972 119.914 0.095 0.000 3.156 216 V HA 0.702 4.822 4.120 0.001 0.000 0.310 216 V C -1.486 174.779 176.094 0.285 0.000 1.234 216 V CA -1.279 61.114 62.300 0.155 0.000 1.065 216 V CB 1.830 33.755 31.823 0.171 0.000 1.088 216 V HN 0.898 nan 8.190 nan 0.000 0.451 217 L N 1.379 122.832 121.223 0.383 0.000 2.326 217 L HA 0.553 4.893 4.340 0.001 0.000 0.278 217 L C 1.751 178.809 176.870 0.315 0.000 1.092 217 L CA 0.334 55.397 54.840 0.371 0.000 0.810 217 L CB 0.868 43.135 42.059 0.346 0.000 1.153 217 L HN 0.711 nan 8.230 nan 0.000 0.439 218 R N 1.342 121.988 120.500 0.244 0.000 2.139 218 R HA -0.171 4.169 4.340 0.001 0.000 0.243 218 R C 0.299 176.781 176.300 0.305 0.000 1.145 218 R CA 1.318 57.572 56.100 0.257 0.000 0.976 218 R CB -0.450 29.943 30.300 0.156 0.000 0.866 218 R HN 0.821 nan 8.270 nan 0.000 0.449 224 K N 1.197 121.659 120.400 0.104 0.000 2.440 224 K HA 0.406 4.726 4.320 0.001 0.000 0.252 224 K C -2.105 174.570 176.600 0.125 0.000 1.044 224 K CA -1.496 54.836 56.287 0.075 0.000 0.962 224 K CB 0.314 32.833 32.500 0.031 0.000 1.269 224 K HN 0.266 nan 8.250 nan 0.000 0.505 225 P HA -0.018 nan 4.420 nan 0.000 0.273 225 P C -0.531 176.942 177.300 0.289 0.000 1.258 225 P CA 0.021 63.241 63.100 0.201 0.000 0.802 225 P CB 0.535 32.323 31.700 0.148 0.000 1.040 226 S N -1.526 114.308 115.700 0.223 0.000 2.671 226 S HA 0.476 4.947 4.470 0.001 0.000 0.299 226 S C -0.569 174.048 174.600 0.028 0.000 1.116 226 S CA -0.718 57.561 58.200 0.131 0.000 0.912 226 S CB 1.489 64.802 63.200 0.189 0.000 1.130 226 S HN 0.232 nan 8.310 nan 0.000 0.501 227 V N 2.349 122.048 119.914 -0.357 0.000 2.427 227 V HA 0.575 4.695 4.120 0.001 0.000 0.286 227 V C -1.270 174.717 176.094 -0.178 0.000 1.034 227 V CA -0.332 61.760 62.300 -0.346 0.000 0.893 227 V CB 0.592 31.797 31.823 -1.030 0.000 0.982 227 V HN 0.687 nan 8.190 nan 0.000 0.452 228 F N 1.032 120.915 119.950 -0.112 0.000 2.546 228 F HA 0.520 5.047 4.527 0.001 0.000 0.320 228 F C 0.736 176.542 175.800 0.010 0.000 1.076 228 F CA -0.717 57.260 58.000 -0.038 0.000 0.928 228 F CB 2.002 41.002 39.000 0.000 0.000 1.189 228 F HN 0.327 nan 8.300 nan 0.000 0.465 229 T N 2.548 117.216 114.554 0.189 0.000 2.851 229 T HA 0.178 4.528 4.350 0.001 0.000 0.298 229 T C 0.243 175.081 174.700 0.231 0.000 0.977 229 T CA -0.452 61.745 62.100 0.163 0.000 1.126 229 T CB 0.319 69.223 68.868 0.060 0.000 0.916 229 T HN 0.404 nan 8.240 nan 0.000 0.529 230 R N 4.287 124.942 120.500 0.259 0.000 2.272 230 R HA 0.213 4.554 4.340 0.001 0.000 0.334 230 R C 1.258 177.771 176.300 0.354 0.000 1.117 230 R CA -0.289 55.956 56.100 0.243 0.000 0.966 230 R CB -0.222 30.175 30.300 0.162 0.000 1.049 230 R HN 0.708 nan 8.270 nan 0.000 0.477 231 I N 2.179 122.920 120.570 0.285 0.000 2.151 231 I HA -0.407 3.764 4.170 0.001 0.000 0.243 231 I C 2.293 178.593 176.117 0.306 0.000 1.080 231 I CA 1.932 63.417 61.300 0.308 0.000 1.339 231 I CB -0.472 37.663 38.000 0.226 0.000 1.039 231 I HN 0.669 nan 8.210 nan 0.000 0.409 232 S N -0.009 115.817 115.700 0.208 0.000 2.402 232 S HA -0.347 4.123 4.470 0.001 0.000 0.233 232 S C 1.929 176.615 174.600 0.144 0.000 1.030 232 S CA 1.913 60.203 58.200 0.150 0.000 1.003 232 S CB -0.909 62.352 63.200 0.102 0.000 0.813 232 S HN 0.617 nan 8.310 nan 0.000 0.477 233 H N 0.432 119.538 119.070 0.061 0.000 2.457 233 H HA 0.035 4.592 4.556 0.001 0.000 0.294 233 H C 0.765 175.961 175.328 -0.220 0.000 1.064 233 H CA 1.509 57.479 56.048 -0.130 0.000 1.330 233 H CB -0.230 29.366 29.762 -0.277 0.000 1.395 233 H HN 0.613 nan 8.280 nan 0.000 0.541 234 Y N -0.861 119.499 120.300 0.100 0.000 2.507 234 Y HA 0.230 4.781 4.550 0.000 0.000 0.254 234 Y C 1.982 177.990 175.900 0.179 0.000 1.171 234 Y CA -0.458 57.735 58.100 0.154 0.000 1.238 234 Y CB 0.222 38.872 38.460 0.317 0.000 1.148 234 Y HN -0.007 nan 8.280 nan 0.000 0.525 235 R N 1.026 121.643 120.500 0.194 0.000 2.113 235 R HA -0.157 4.184 4.340 0.001 0.000 0.244 235 R C -0.856 175.486 176.300 0.071 0.000 1.142 235 R CA 1.668 57.837 56.100 0.115 0.000 0.953 235 R CB -1.709 28.628 30.300 0.061 0.000 0.860 235 R HN 0.304 nan 8.270 nan 0.000 0.438 236 P HA -0.157 nan 4.420 nan 0.000 0.215 236 P C 1.073 178.416 177.300 0.072 0.000 1.157 236 P CA 1.011 64.132 63.100 0.035 0.000 0.868 236 P CB -0.387 31.324 31.700 0.018 0.000 0.788 237 W N 0.408 121.701 121.300 -0.011 0.000 2.358 237 W HA -0.122 4.538 4.660 -0.000 0.000 0.303 237 W C 1.901 178.386 176.519 -0.057 0.000 1.208 237 W CA 1.296 58.634 57.345 -0.012 0.000 1.274 237 W CB -0.881 28.625 29.460 0.077 0.000 1.138 237 W HN -0.195 nan 8.180 nan 0.000 0.515 238 I N 1.033 121.522 120.570 -0.135 0.000 2.179 238 I HA -0.367 3.804 4.170 0.001 0.000 0.242 238 I C 2.152 177.997 176.117 -0.454 0.000 1.088 238 I CA 1.494 62.536 61.300 -0.431 0.000 1.357 238 I CB -0.792 37.131 38.000 -0.129 0.000 1.051 238 I HN 0.007 nan 8.210 nan 0.000 0.409 239 N N 1.061 119.605 118.700 -0.260 0.000 2.149 239 N HA -0.227 4.513 4.740 0.001 0.000 0.188 239 N C 1.763 177.100 175.510 -0.288 0.000 1.019 239 N CA 1.225 54.132 53.050 -0.239 0.000 0.857 239 N CB -0.345 38.061 38.487 -0.134 0.000 0.997 239 N HN 0.376 nan 8.380 nan 0.000 0.426 240 K N 0.685 120.909 120.400 -0.294 0.000 2.057 240 K HA -0.062 4.258 4.320 0.001 0.000 0.207 240 K C 1.809 178.173 176.600 -0.394 0.000 1.049 240 K CA 0.802 56.924 56.287 -0.275 0.000 0.931 240 K CB 0.054 32.431 32.500 -0.205 0.000 0.714 240 K HN -0.009 nan 8.250 nan 0.000 0.440 241 I N 1.686 121.877 120.570 -0.632 0.000 2.142 241 I HA -0.272 3.899 4.170 0.001 0.000 0.240 241 I C 2.335 178.010 176.117 -0.737 0.000 1.078 241 I CA 1.327 62.148 61.300 -0.798 0.000 1.343 241 I CB -1.051 36.239 38.000 -1.183 0.000 1.046 241 I HN 0.257 nan 8.210 nan 0.000 0.405 242 L N -0.161 120.603 121.223 -0.766 0.000 2.265 242 L HA -0.167 4.174 4.340 0.001 0.000 0.215 242 L C 2.780 179.432 176.870 -0.364 0.000 1.117 242 L CA 0.920 55.348 54.840 -0.687 0.000 0.782 242 L CB -0.525 41.182 42.059 -0.586 0.000 0.914 242 L HN 0.243 nan 8.230 nan 0.000 0.441 243 R N 0.406 120.728 120.500 -0.297 0.000 2.062 243 R HA -0.099 4.242 4.340 0.001 0.000 0.229 243 R C 1.600 177.818 176.300 -0.136 0.000 1.128 243 R CA 1.204 57.196 56.100 -0.181 0.000 0.960 243 R CB 0.011 30.218 30.300 -0.155 0.000 0.855 243 R HN 0.472 nan 8.270 nan 0.000 0.432 244 E N 0.043 120.151 120.200 -0.154 0.000 2.465 244 E HA 0.090 4.441 4.350 0.001 0.000 0.191 244 E C -0.016 176.553 176.600 -0.052 0.000 1.053 244 E CA 0.027 56.373 56.400 -0.089 0.000 0.869 244 E CB 0.260 29.913 29.700 -0.079 0.000 0.977 244 E HN 0.238 nan 8.360 nan 0.000 0.483 245 N N 0.000 118.660 118.700 -0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.091 53.050 0.068 0.000 0.885 245 N CB 0.000 38.576 38.487 0.148 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667