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 1pyx_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE XXXXXXFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.584 174.600 -0.027 0.000 1.055 35 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 35 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 36 K N 1.525 121.908 120.400 -0.028 0.000 2.453 36 K HA 0.359 4.689 4.320 0.016 0.000 0.280 36 K C -0.821 175.732 176.600 -0.078 0.000 1.045 36 K CA -0.186 56.071 56.287 -0.050 0.000 1.059 36 K CB 0.026 32.499 32.500 -0.044 0.000 0.901 36 K HN 0.512 nan 8.250 nan 0.000 0.475 37 V N 4.632 124.480 119.914 -0.109 0.000 2.394 37 V HA 0.208 4.338 4.120 0.016 0.000 0.282 37 V C -0.141 175.798 176.094 -0.260 0.000 1.031 37 V CA -0.633 61.569 62.300 -0.164 0.000 0.881 37 V CB 1.692 33.436 31.823 -0.132 0.000 0.982 37 V HN 0.851 nan 8.190 nan 0.000 0.451 38 T N 3.423 117.698 114.554 -0.465 0.000 2.797 38 T HA 0.500 4.860 4.350 0.016 0.000 0.279 38 T C -0.100 174.193 174.700 -0.679 0.000 0.991 38 T CA -0.334 61.395 62.100 -0.620 0.000 0.979 38 T CB 1.341 69.659 68.868 -0.917 0.000 0.943 38 T HN 0.691 nan 8.240 nan 0.000 0.444 39 T N 3.086 117.372 114.554 -0.448 0.000 2.809 39 T HA 0.656 5.015 4.350 0.016 0.000 0.284 39 T C -0.056 174.431 174.700 -0.355 0.000 0.992 39 T CA -0.664 61.215 62.100 -0.368 0.000 0.957 39 T CB 1.055 69.777 68.868 -0.243 0.000 0.942 39 T HN 0.589 nan 8.240 nan 0.000 0.439 40 V N 0.615 120.284 119.914 -0.409 0.000 3.126 40 V HA 0.882 5.011 4.120 0.016 0.000 0.314 40 V C -0.786 175.102 176.094 -0.343 0.000 1.138 40 V CA -1.024 61.009 62.300 -0.446 0.000 1.034 40 V CB 2.018 33.288 31.823 -0.923 0.000 1.075 40 V HN 0.519 nan 8.190 nan 0.000 0.442 41 V N 1.967 121.726 119.914 -0.258 0.000 2.313 41 V HA 0.826 4.956 4.120 0.016 0.000 0.278 41 V C 0.498 176.497 176.094 -0.159 0.000 1.017 41 V CA 0.310 62.502 62.300 -0.180 0.000 0.823 41 V CB 0.540 32.303 31.823 -0.100 0.000 1.010 41 V HN 1.361 nan 8.190 nan 0.000 0.443 42 A N 3.624 126.316 122.820 -0.214 0.000 2.356 42 A HA 0.857 5.186 4.320 0.016 0.000 0.323 42 A C 0.085 177.561 177.584 -0.179 0.000 1.119 42 A CA -0.557 51.391 52.037 -0.148 0.000 0.790 42 A CB 1.350 20.290 19.000 -0.101 0.000 1.273 42 A HN 0.611 nan 8.150 nan 0.000 0.452 43 T N 3.610 117.969 114.554 -0.324 0.000 2.767 43 T HA 0.481 4.841 4.350 0.016 0.000 0.288 43 T C -2.610 172.028 174.700 -0.104 0.000 0.963 43 T CA -0.827 61.066 62.100 -0.345 0.000 1.019 43 T CB 0.948 69.350 68.868 -0.777 0.000 0.923 43 T HN 0.386 nan 8.240 nan 0.000 0.468 44 P HA 0.075 nan 4.420 nan 0.000 0.264 44 P C 1.205 178.608 177.300 0.171 0.000 1.183 44 P CA 0.096 63.314 63.100 0.197 0.000 0.763 44 P CB 0.418 32.205 31.700 0.145 0.000 0.807 45 G N 2.360 111.236 108.800 0.127 0.000 2.446 45 G HA2 -0.201 3.769 3.960 0.016 0.000 0.217 45 G HA3 -0.201 3.769 3.960 0.016 0.000 0.217 45 G C 0.558 175.530 174.900 0.120 0.000 1.168 45 G CA 1.056 46.258 45.100 0.169 0.000 0.771 45 G HN 0.483 nan 8.290 nan 0.000 0.551 46 Q N -1.942 117.895 119.800 0.061 0.000 2.633 46 Q HA 0.565 4.915 4.340 0.016 0.000 0.208 46 Q C 0.765 176.802 176.000 0.061 0.000 1.010 46 Q CA 0.233 56.065 55.803 0.048 0.000 0.982 46 Q CB 0.895 29.644 28.738 0.018 0.000 1.334 46 Q HN 0.614 nan 8.270 nan 0.000 0.508 47 G N 0.707 109.536 108.800 0.049 0.000 2.692 47 G HA2 -0.180 3.790 3.960 0.016 0.000 0.248 47 G HA3 -0.180 3.790 3.960 0.016 0.000 0.248 47 G C -2.176 172.761 174.900 0.061 0.000 1.340 47 G CA -0.409 44.721 45.100 0.050 0.000 0.896 47 G HN 0.618 nan 8.290 nan 0.000 0.570 48 P HA 0.306 nan 4.420 nan 0.000 0.271 48 P C -0.520 176.819 177.300 0.065 0.000 1.216 48 P CA -0.068 63.065 63.100 0.055 0.000 0.776 48 P CB 0.694 32.420 31.700 0.043 0.000 0.881 49 D N 2.226 122.669 120.400 0.072 0.000 2.540 49 D HA 0.020 4.670 4.640 0.016 0.000 0.237 49 D C -0.095 176.233 176.300 0.046 0.000 1.181 49 D CA 0.285 54.331 54.000 0.077 0.000 1.119 49 D CB -0.200 40.657 40.800 0.094 0.000 1.119 49 D HN -0.029 nan 8.370 nan 0.000 0.498 50 R N 3.009 123.531 120.500 0.035 0.000 2.402 50 R HA 0.294 4.644 4.340 0.016 0.000 0.290 50 R C -2.585 173.717 176.300 0.004 0.000 1.321 50 R CA -1.981 54.131 56.100 0.020 0.000 1.283 50 R CB 0.707 31.021 30.300 0.024 0.000 1.111 50 R HN 0.240 nan 8.270 nan 0.000 0.578 51 P HA 0.001 nan 4.420 nan 0.000 0.267 51 P C -0.455 176.811 177.300 -0.057 0.000 1.200 51 P CA 0.116 63.184 63.100 -0.054 0.000 0.772 51 P CB 0.645 32.310 31.700 -0.058 0.000 0.855 52 Q N -0.221 119.520 119.800 -0.098 0.000 2.495 52 Q HA 0.513 4.863 4.340 0.016 0.000 0.287 52 Q C -1.018 174.876 176.000 -0.177 0.000 1.078 52 Q CA -1.085 54.652 55.803 -0.111 0.000 0.793 52 Q CB 1.736 30.424 28.738 -0.084 0.000 1.459 52 Q HN 0.299 nan 8.270 nan 0.000 0.422 53 E N 0.735 120.843 120.200 -0.154 0.000 2.316 53 E HA 0.361 4.721 4.350 0.016 0.000 0.275 53 E C -1.007 175.460 176.600 -0.222 0.000 1.029 53 E CA -0.341 55.950 56.400 -0.180 0.000 0.871 53 E CB 1.489 31.108 29.700 -0.134 0.000 1.022 53 E HN 0.269 nan 8.360 nan 0.000 0.418 54 V N 2.674 122.423 119.914 -0.275 0.000 2.577 54 V HA 0.276 4.405 4.120 0.016 0.000 0.303 54 V C -0.378 175.598 176.094 -0.197 0.000 1.042 54 V CA -0.710 61.432 62.300 -0.263 0.000 0.872 54 V CB 2.118 33.684 31.823 -0.427 0.000 0.998 54 V HN 0.573 nan 8.190 nan 0.000 0.423 55 S N 3.859 119.482 115.700 -0.128 0.000 2.501 55 S HA 0.889 5.369 4.470 0.016 0.000 0.301 55 S C -1.181 173.402 174.600 -0.027 0.000 1.096 55 S CA -0.531 57.571 58.200 -0.164 0.000 1.063 55 S CB 1.404 64.517 63.200 -0.143 0.000 1.042 55 S HN 0.772 nan 8.310 nan 0.000 0.494 56 Y N -0.897 119.350 120.300 -0.088 0.000 2.625 56 Y HA 0.871 5.431 4.550 0.016 0.000 0.338 56 Y C -0.419 175.449 175.900 -0.053 0.000 1.123 56 Y CA -0.910 57.158 58.100 -0.053 0.000 1.046 56 Y CB 1.167 39.608 38.460 -0.032 0.000 1.299 56 Y HN 0.548 nan 8.280 nan 0.000 0.464 57 T N -0.255 114.428 114.554 0.215 0.000 2.731 57 T HA 0.417 4.777 4.350 0.016 0.000 0.300 57 T C -1.802 172.966 174.700 0.113 0.000 1.283 57 T CA -0.116 62.050 62.100 0.110 0.000 1.005 57 T CB 0.799 69.677 68.868 0.017 0.000 1.420 57 T HN 0.891 nan 8.240 nan 0.000 0.503 58 D N 1.364 121.802 120.400 0.064 0.000 2.718 58 D HA -0.101 4.549 4.640 0.016 0.000 0.242 58 D C -0.379 175.955 176.300 0.056 0.000 1.123 58 D CA 0.890 54.915 54.000 0.042 0.000 0.690 58 D CB -1.643 39.167 40.800 0.017 0.000 1.059 58 D HN 0.519 nan 8.370 nan 0.000 0.429 59 T N 1.232 115.838 114.554 0.085 0.000 2.884 59 T HA 0.379 4.739 4.350 0.016 0.000 0.298 59 T C 0.718 175.494 174.700 0.126 0.000 0.998 59 T CA -0.171 61.993 62.100 0.106 0.000 1.124 59 T CB 1.410 70.338 68.868 0.099 0.000 0.931 59 T HN 0.320 nan 8.240 nan 0.000 0.531 60 K N 1.203 121.703 120.400 0.167 0.000 2.561 60 K HA 0.438 4.768 4.320 0.016 0.000 0.254 60 K C -1.307 175.367 176.600 0.123 0.000 0.942 60 K CA -0.916 55.452 56.287 0.135 0.000 0.818 60 K CB 1.029 33.562 32.500 0.055 0.000 1.306 60 K HN 0.250 nan 8.250 nan 0.000 0.435 61 V N 4.621 124.554 119.914 0.032 0.000 2.617 61 V HA -0.028 4.101 4.120 0.016 0.000 0.304 61 V C 1.186 177.221 176.094 -0.098 0.000 1.040 61 V CA 0.562 62.743 62.300 -0.200 0.000 1.149 61 V CB 0.131 31.808 31.823 -0.243 0.000 0.914 61 V HN 0.882 nan 8.190 nan 0.000 0.487 62 I N 1.671 122.179 120.570 -0.103 0.000 4.160 62 I HA 0.727 4.906 4.170 0.016 0.000 0.325 62 I C 0.398 176.494 176.117 -0.036 0.000 1.455 62 I CA 0.107 61.394 61.300 -0.021 0.000 1.142 62 I CB 0.728 38.767 38.000 0.063 0.000 1.262 62 I HN 0.668 nan 8.210 nan 0.000 0.483 63 G N 0.275 109.017 108.800 -0.096 0.000 2.356 63 G HA2 0.371 4.341 3.960 0.016 0.000 0.294 63 G HA3 0.371 4.341 3.960 0.016 0.000 0.294 63 G C -1.837 172.991 174.900 -0.119 0.000 1.423 63 G CA -0.415 44.634 45.100 -0.084 0.000 0.806 63 G HN 0.069 nan 8.290 nan 0.000 0.527 64 N N -1.462 117.185 118.700 -0.087 0.000 3.528 64 N HA 0.735 5.485 4.740 0.016 0.000 0.295 64 N C 0.050 175.532 175.510 -0.048 0.000 1.444 64 N CA 0.535 53.536 53.050 -0.081 0.000 0.717 64 N CB 1.647 40.093 38.487 -0.069 0.000 3.262 64 N HN 1.884 nan 8.380 nan 0.000 0.480 65 G N -0.061 108.722 108.800 -0.028 0.000 2.317 65 G HA2 -0.017 3.953 3.960 0.016 0.000 0.445 65 G HA3 -0.017 3.953 3.960 0.016 0.000 0.445 65 G C 0.480 175.402 174.900 0.038 0.000 1.486 65 G CA 0.384 45.485 45.100 0.001 0.000 0.991 65 G HN 0.521 nan 8.290 nan 0.000 0.660 66 S N -0.495 115.244 115.700 0.065 0.000 2.374 66 S HA -0.079 4.401 4.470 0.016 0.000 0.227 66 S C 1.283 176.025 174.600 0.237 0.000 1.037 66 S CA 2.299 60.568 58.200 0.115 0.000 1.024 66 S CB -0.092 63.166 63.200 0.097 0.000 0.861 66 S HN 1.292 nan 8.310 nan 0.000 0.456 67 F N 1.890 121.845 119.950 0.007 0.000 2.818 67 F HA 0.637 5.173 4.527 0.016 0.000 0.369 67 F C 0.528 176.351 175.800 0.038 0.000 1.327 67 F CA -0.505 57.509 58.000 0.024 0.000 1.211 67 F CB 0.938 39.949 39.000 0.017 0.000 1.036 67 F HN 0.414 nan 8.300 nan 0.000 0.510 68 G N -0.048 108.759 108.800 0.012 0.000 2.673 68 G HA2 0.573 4.543 3.960 0.016 0.000 0.292 68 G HA3 0.573 4.543 3.960 0.016 0.000 0.292 68 G C -2.308 172.565 174.900 -0.045 0.000 1.450 68 G CA -0.682 44.411 45.100 -0.012 0.000 0.837 68 G HN -0.057 nan 8.290 nan 0.000 0.505 69 V N 0.212 120.094 119.914 -0.053 0.000 2.623 69 V HA 0.639 4.769 4.120 0.016 0.000 0.304 69 V C -0.335 175.670 176.094 -0.149 0.000 1.054 69 V CA -0.779 61.431 62.300 -0.150 0.000 0.882 69 V CB 1.580 33.289 31.823 -0.191 0.000 1.002 69 V HN 0.728 nan 8.190 nan 0.000 0.424 70 V N 4.672 124.450 119.914 -0.226 0.000 2.513 70 V HA 0.641 4.771 4.120 0.016 0.000 0.299 70 V C -1.013 174.950 176.094 -0.219 0.000 1.035 70 V CA -0.708 61.530 62.300 -0.104 0.000 0.889 70 V CB 1.589 33.392 31.823 -0.034 0.000 0.988 70 V HN 0.767 nan 8.190 nan 0.000 0.440 71 Y N 1.400 121.692 120.300 -0.013 0.000 2.602 71 Y HA 0.620 5.180 4.550 0.015 0.000 0.342 71 Y C 0.117 176.007 175.900 -0.018 0.000 1.029 71 Y CA -0.869 57.221 58.100 -0.016 0.000 1.080 71 Y CB 1.664 40.107 38.460 -0.029 0.000 1.284 71 Y HN 0.587 nan 8.280 nan 0.000 0.485 72 Q N 1.234 121.118 119.800 0.140 0.000 2.306 72 Q HA 0.880 5.230 4.340 0.016 0.000 0.265 72 Q C -1.623 174.363 176.000 -0.022 0.000 1.022 72 Q CA -0.867 54.938 55.803 0.004 0.000 0.853 72 Q CB 2.030 30.695 28.738 -0.122 0.000 1.327 72 Q HN 0.878 nan 8.270 nan 0.000 0.449 73 A N 2.851 125.622 122.820 -0.083 0.000 2.610 73 A HA 0.537 4.866 4.320 0.016 0.000 0.291 73 A C -1.888 175.670 177.584 -0.042 0.000 1.086 73 A CA -0.777 51.229 52.037 -0.052 0.000 0.677 73 A CB 1.884 20.799 19.000 -0.142 0.000 1.278 73 A HN 0.640 nan 8.150 nan 0.000 0.414 74 K N 1.528 121.943 120.400 0.024 0.000 2.244 74 K HA 0.619 4.949 4.320 0.016 0.000 0.260 74 K C -1.126 175.529 176.600 0.091 0.000 0.951 74 K CA -0.556 55.748 56.287 0.029 0.000 0.826 74 K CB 0.846 33.353 32.500 0.011 0.000 1.108 74 K HN 0.685 nan 8.250 nan 0.000 0.433 75 L N 4.403 125.679 121.223 0.087 0.000 2.410 75 L HA 0.037 4.387 4.340 0.016 0.000 0.273 75 L C 1.447 178.359 176.870 0.070 0.000 1.144 75 L CA -0.762 54.145 54.840 0.112 0.000 0.863 75 L CB 0.684 42.812 42.059 0.115 0.000 1.140 75 L HN 0.895 nan 8.230 nan 0.000 0.463 76 C N 1.081 120.414 119.300 0.055 0.000 2.413 76 C HA -0.154 4.316 4.460 0.016 0.000 0.277 76 C C 2.281 177.278 174.990 0.012 0.000 1.265 76 C CA 1.021 60.050 59.018 0.018 0.000 1.752 76 C CB -0.900 26.832 27.740 -0.012 0.000 1.998 76 C HN 0.993 nan 8.230 nan 0.000 0.489 77 D N 1.018 121.428 120.400 0.017 0.000 2.144 77 D HA -0.093 4.556 4.640 0.016 0.000 0.207 77 D C 1.986 178.299 176.300 0.022 0.000 0.970 77 D CA 1.888 55.896 54.000 0.014 0.000 0.853 77 D CB -0.827 39.979 40.800 0.011 0.000 1.007 77 D HN 0.565 nan 8.370 nan 0.000 0.469 78 S N -0.823 114.899 115.700 0.036 0.000 2.470 78 S HA 0.267 4.747 4.470 0.016 0.000 0.225 78 S C 2.026 176.645 174.600 0.031 0.000 1.006 78 S CA 1.024 59.245 58.200 0.036 0.000 0.934 78 S CB -0.183 63.047 63.200 0.049 0.000 0.778 78 S HN 0.642 nan 8.310 nan 0.000 0.517 79 G N 1.022 109.841 108.800 0.032 0.000 2.234 79 G HA2 -0.293 3.677 3.960 0.016 0.000 0.260 79 G HA3 -0.293 3.677 3.960 0.016 0.000 0.260 79 G C -0.095 174.820 174.900 0.026 0.000 0.987 79 G CA 0.352 45.467 45.100 0.025 0.000 0.625 79 G HN 0.627 nan 8.290 nan 0.000 0.532 80 E N 0.024 120.247 120.200 0.038 0.000 2.436 80 E HA 0.392 4.751 4.350 0.016 0.000 0.262 80 E C 0.589 177.209 176.600 0.033 0.000 1.063 80 E CA -0.016 56.409 56.400 0.042 0.000 0.944 80 E CB 0.563 30.295 29.700 0.054 0.000 0.950 80 E HN 0.399 nan 8.360 nan 0.000 0.444 81 L N 2.512 123.750 121.223 0.026 0.000 2.334 81 L HA 0.418 4.768 4.340 0.016 0.000 0.277 81 L C -0.079 176.823 176.870 0.054 0.000 1.075 81 L CA -0.673 54.149 54.840 -0.031 0.000 0.804 81 L CB 1.132 43.087 42.059 -0.173 0.000 1.174 81 L HN 0.331 nan 8.230 nan 0.000 0.438 82 V N -0.386 119.541 119.914 0.023 0.000 3.130 82 V HA 0.965 5.095 4.120 0.016 0.000 0.310 82 V C -0.573 175.578 176.094 0.094 0.000 1.158 82 V CA -0.844 61.510 62.300 0.089 0.000 1.029 82 V CB 1.782 33.638 31.823 0.056 0.000 1.057 82 V HN 0.796 nan 8.190 nan 0.000 0.436 83 A N 2.245 125.150 122.820 0.141 0.000 2.337 83 A HA 0.921 5.251 4.320 0.016 0.000 0.329 83 A C -0.697 176.932 177.584 0.075 0.000 1.146 83 A CA -0.721 51.401 52.037 0.143 0.000 0.800 83 A CB 0.956 20.064 19.000 0.181 0.000 1.220 83 A HN 0.917 nan 8.150 nan 0.000 0.472 84 I N 2.109 122.726 120.570 0.077 0.000 2.411 84 I HA 0.285 4.464 4.170 0.016 0.000 0.284 84 I C 0.015 176.195 176.117 0.106 0.000 1.012 84 I CA -0.346 60.983 61.300 0.048 0.000 1.119 84 I CB 1.707 39.684 38.000 -0.039 0.000 1.261 84 I HN 0.669 nan 8.210 nan 0.000 0.448 85 K N 7.272 127.702 120.400 0.049 0.000 2.262 85 K HA 0.321 4.650 4.320 0.016 0.000 0.282 85 K C -0.567 176.047 176.600 0.023 0.000 1.066 85 K CA -0.547 55.770 56.287 0.049 0.000 0.901 85 K CB 0.925 33.445 32.500 0.033 0.000 1.089 85 K HN 0.448 nan 8.250 nan 0.000 0.476 86 K N 4.438 124.880 120.400 0.071 0.000 2.265 86 K HA 0.271 4.601 4.320 0.016 0.000 0.267 86 K C -1.107 175.557 176.600 0.108 0.000 0.994 86 K CA -0.781 55.545 56.287 0.064 0.000 0.860 86 K CB 1.300 33.853 32.500 0.089 0.000 1.099 86 K HN 0.454 nan 8.250 nan 0.000 0.448 87 V N 2.409 122.407 119.914 0.141 0.000 2.789 87 V HA 0.474 4.604 4.120 0.016 0.000 0.311 87 V C -0.811 175.349 176.094 0.109 0.000 1.073 87 V CA -1.333 61.034 62.300 0.113 0.000 0.921 87 V CB 1.527 33.404 31.823 0.090 0.000 1.009 87 V HN 0.735 nan 8.190 nan 0.000 0.426 88 L N 3.344 124.492 121.223 -0.125 0.000 2.513 88 L HA 0.477 4.826 4.340 0.016 0.000 0.272 88 L C 0.047 176.875 176.870 -0.070 0.000 1.187 88 L CA 1.049 55.650 54.840 -0.398 0.000 0.895 88 L CB 0.604 42.395 42.059 -0.447 0.000 1.147 88 L HN 1.039 nan 8.230 nan 0.000 0.483 89 Q N 3.434 123.197 119.800 -0.061 0.000 2.342 89 Q HA 0.299 4.649 4.340 0.016 0.000 0.267 89 Q C -1.193 174.859 176.000 0.086 0.000 1.038 89 Q CA -0.464 55.390 55.803 0.085 0.000 0.832 89 Q CB 1.519 30.366 28.738 0.182 0.000 1.323 89 Q HN 0.628 nan 8.270 nan 0.000 0.448 90 D N 3.203 123.689 120.400 0.143 0.000 2.393 90 D HA 0.067 4.717 4.640 0.016 0.000 0.232 90 D C 0.444 176.867 176.300 0.204 0.000 1.192 90 D CA -0.095 54.021 54.000 0.194 0.000 0.882 90 D CB 0.799 41.774 40.800 0.293 0.000 1.038 90 D HN 0.417 nan 8.370 nan 0.000 0.499 91 K N 3.589 124.048 120.400 0.099 0.000 2.173 91 K HA -0.163 4.167 4.320 0.016 0.000 0.207 91 K C 1.518 178.104 176.600 -0.024 0.000 1.046 91 K CA 0.947 57.245 56.287 0.018 0.000 0.929 91 K CB 0.036 32.513 32.500 -0.038 0.000 0.720 91 K HN 0.523 nan 8.250 nan 0.000 0.453 92 R N -0.920 119.556 120.500 -0.041 0.000 2.241 92 R HA -0.046 4.303 4.340 0.016 0.000 0.224 92 R C 0.241 176.149 176.300 -0.653 0.000 1.101 92 R CA 0.592 56.475 56.100 -0.362 0.000 0.995 92 R CB -0.065 29.946 30.300 -0.482 0.000 0.870 92 R HN 0.015 nan 8.270 nan 0.000 0.463 93 F N -0.121 119.832 119.950 0.005 0.000 2.631 93 F HA 0.381 4.915 4.527 0.011 0.000 0.328 93 F C 0.270 176.082 175.800 0.019 0.000 1.067 93 F CA -1.416 56.590 58.000 0.009 0.000 0.969 93 F CB 0.718 39.724 39.000 0.010 0.000 1.332 93 F HN -0.454 nan 8.300 nan 0.000 0.490 94 K N 1.381 121.908 120.400 0.212 0.000 2.249 94 K HA 0.127 4.456 4.320 0.016 0.000 0.280 94 K C -0.512 176.151 176.600 0.105 0.000 1.033 94 K CA -0.409 55.949 56.287 0.120 0.000 0.946 94 K CB 0.892 33.437 32.500 0.074 0.000 1.005 94 K HN 0.559 nan 8.250 nan 0.000 0.469 95 N N 3.092 121.834 118.700 0.070 0.000 2.411 95 N HA 0.002 4.752 4.740 0.016 0.000 0.259 95 N C 0.898 176.405 175.510 -0.005 0.000 1.103 95 N CA 0.109 53.182 53.050 0.039 0.000 0.954 95 N CB 0.708 39.210 38.487 0.026 0.000 1.085 95 N HN 0.520 nan 8.380 nan 0.000 0.485 96 R N 3.250 123.753 120.500 0.004 0.000 2.096 96 R HA -0.158 4.192 4.340 0.016 0.000 0.235 96 R C 1.620 177.908 176.300 -0.019 0.000 1.127 96 R CA 1.513 57.608 56.100 -0.008 0.000 0.968 96 R CB 0.018 30.319 30.300 0.001 0.000 0.861 96 R HN 0.730 nan 8.270 nan 0.000 0.440 97 E N 0.256 120.453 120.200 -0.005 0.000 2.051 97 E HA -0.231 4.129 4.350 0.016 0.000 0.192 97 E C 1.993 178.560 176.600 -0.055 0.000 0.991 97 E CA 1.316 57.722 56.400 0.010 0.000 0.799 97 E CB -0.112 29.609 29.700 0.035 0.000 0.748 97 E HN 0.296 nan 8.360 nan 0.000 0.449 98 L N 1.044 122.207 121.223 -0.101 0.000 2.017 98 L HA -0.202 4.148 4.340 0.016 0.000 0.208 98 L C 2.224 178.968 176.870 -0.210 0.000 1.073 98 L CA 1.734 56.451 54.840 -0.205 0.000 0.745 98 L CB -0.476 41.397 42.059 -0.310 0.000 0.894 98 L HN 0.117 nan 8.230 nan 0.000 0.432 99 Q N -0.144 119.565 119.800 -0.152 0.000 2.124 99 Q HA -0.141 4.209 4.340 0.016 0.000 0.202 99 Q C 2.375 178.291 176.000 -0.139 0.000 0.977 99 Q CA 2.060 57.785 55.803 -0.130 0.000 0.850 99 Q CB -0.403 28.288 28.738 -0.078 0.000 0.901 99 Q HN 0.629 nan 8.270 nan 0.000 0.429 100 I N -0.103 120.386 120.570 -0.135 0.000 2.233 100 I HA -0.225 3.955 4.170 0.016 0.000 0.243 100 I C 2.312 178.264 176.117 -0.275 0.000 1.093 100 I CA 0.838 62.033 61.300 -0.174 0.000 1.380 100 I CB -0.216 37.722 38.000 -0.105 0.000 1.067 100 I HN 0.182 nan 8.210 nan 0.000 0.413 101 M N -0.058 119.369 119.600 -0.288 0.000 2.213 101 M HA -0.190 4.300 4.480 0.016 0.000 0.263 101 M C 2.252 178.423 176.300 -0.216 0.000 1.062 101 M CA 1.606 56.710 55.300 -0.326 0.000 1.105 101 M CB -0.462 31.991 32.600 -0.245 0.000 1.385 101 M HN 0.170 nan 8.290 nan 0.000 0.417 102 R N 0.277 120.673 120.500 -0.174 0.000 2.237 102 R HA -0.087 4.262 4.340 0.016 0.000 0.219 102 R C 1.592 177.823 176.300 -0.115 0.000 1.080 102 R CA 0.846 56.880 56.100 -0.110 0.000 0.995 102 R CB -0.135 30.111 30.300 -0.091 0.000 0.875 102 R HN 0.432 nan 8.270 nan 0.000 0.462 103 K N 0.295 120.583 120.400 -0.187 0.000 2.393 103 K HA 0.149 4.478 4.320 0.016 0.000 0.193 103 K C 0.185 176.647 176.600 -0.231 0.000 1.026 103 K CA 0.205 56.343 56.287 -0.247 0.000 1.064 103 K CB 0.389 32.647 32.500 -0.404 0.000 0.833 103 K HN 0.072 nan 8.250 nan 0.000 0.521 104 L N 1.537 122.669 121.223 -0.152 0.000 2.289 104 L HA 0.273 4.622 4.340 0.016 0.000 0.285 104 L C -0.613 176.291 176.870 0.057 0.000 1.049 104 L CA -0.595 54.263 54.840 0.031 0.000 0.804 104 L CB 0.833 42.853 42.059 -0.065 0.000 1.195 104 L HN -0.084 nan 8.230 nan 0.000 0.428 105 D N 1.838 122.326 120.400 0.146 0.000 2.330 105 D HA 0.305 4.955 4.640 0.016 0.000 0.249 105 D C -1.218 174.956 176.300 -0.209 0.000 1.306 105 D CA -0.282 53.717 54.000 -0.003 0.000 0.956 105 D CB 0.616 41.449 40.800 0.055 0.000 1.261 105 D HN 0.571 nan 8.370 nan 0.000 0.544 106 H N 0.848 119.685 119.070 -0.389 0.000 2.974 106 H HA 0.271 4.837 4.556 0.017 0.000 0.366 106 H C 1.306 176.470 175.328 -0.273 0.000 1.155 106 H CA -0.738 55.001 56.048 -0.514 0.000 1.186 106 H CB 1.296 30.530 29.762 -0.881 0.000 1.799 106 H HN 0.321 nan 8.280 nan 0.000 0.541 107 C N 2.384 121.358 119.300 -0.543 0.000 2.449 107 C HA 0.109 4.578 4.460 0.016 0.000 0.283 107 C C 0.796 175.732 174.990 -0.090 0.000 1.453 107 C CA 0.238 59.086 59.018 -0.284 0.000 1.779 107 C CB -0.674 26.867 27.740 -0.332 0.000 1.779 107 C HN 0.653 nan 8.230 nan 0.000 0.546 108 N N 0.868 119.675 118.700 0.178 0.000 2.275 108 N HA 0.413 5.163 4.740 0.016 0.000 0.236 108 N C -0.461 175.117 175.510 0.113 0.000 1.154 108 N CA 0.192 53.337 53.050 0.158 0.000 0.866 108 N CB 0.554 39.136 38.487 0.158 0.000 1.093 108 N HN 0.602 nan 8.380 nan 0.000 0.515 109 I N 0.577 121.210 120.570 0.105 0.000 2.499 109 I HA 0.176 4.356 4.170 0.016 0.000 0.288 109 I C 0.032 176.189 176.117 0.065 0.000 1.048 109 I CA -0.983 60.383 61.300 0.110 0.000 1.062 109 I CB 2.966 41.034 38.000 0.114 0.000 1.238 109 I HN -0.291 nan 8.210 nan 0.000 0.426 110 V N 7.207 127.175 119.914 0.089 0.000 2.617 110 V HA 0.029 4.158 4.120 0.016 0.000 0.304 110 V C 0.599 176.705 176.094 0.020 0.000 1.040 110 V CA 0.290 62.617 62.300 0.044 0.000 1.149 110 V CB 0.695 32.551 31.823 0.057 0.000 0.914 110 V HN 0.773 nan 8.190 nan 0.000 0.487 111 R N 5.234 125.727 120.500 -0.012 0.000 2.340 111 R HA 0.346 4.696 4.340 0.016 0.000 0.300 111 R C -0.630 175.646 176.300 -0.040 0.000 1.069 111 R CA -0.748 55.329 56.100 -0.037 0.000 0.984 111 R CB 0.843 31.112 30.300 -0.052 0.000 1.003 111 R HN 0.706 nan 8.270 nan 0.000 0.459 112 L N 5.861 127.054 121.223 -0.050 0.000 2.283 112 L HA 0.236 4.585 4.340 0.016 0.000 0.287 112 L C 0.843 177.664 176.870 -0.082 0.000 1.073 112 L CA 0.356 55.175 54.840 -0.035 0.000 0.822 112 L CB 0.743 42.788 42.059 -0.024 0.000 1.186 112 L HN 0.731 nan 8.230 nan 0.000 0.436 113 R N 3.878 124.284 120.500 -0.156 0.000 2.055 113 R HA 0.126 4.475 4.340 0.016 0.000 0.226 113 R C -0.443 175.489 176.300 -0.614 0.000 1.135 113 R CA 1.162 56.987 56.100 -0.459 0.000 0.959 113 R CB 0.016 29.946 30.300 -0.616 0.000 0.854 113 R HN 0.588 nan 8.270 nan 0.000 0.431 114 Y N -1.422 118.947 120.300 0.115 0.000 2.705 114 Y HA 0.396 4.955 4.550 0.016 0.000 0.332 114 Y C -0.784 175.245 175.900 0.216 0.000 1.221 114 Y CA -1.725 56.444 58.100 0.116 0.000 1.059 114 Y CB 1.371 39.880 38.460 0.080 0.000 1.298 114 Y HN -0.075 nan 8.280 nan 0.000 0.459 115 F N 0.522 120.621 119.950 0.249 0.000 2.631 115 F HA 0.904 5.443 4.527 0.020 0.000 0.308 115 F C -1.676 174.192 175.800 0.113 0.000 1.097 115 F CA -1.735 56.290 58.000 0.042 0.000 0.952 115 F CB 1.894 40.845 39.000 -0.081 0.000 1.307 115 F HN 0.404 nan 8.300 nan 0.000 0.450 116 F N -0.227 119.708 119.950 -0.024 0.000 2.713 116 F HA 0.768 5.305 4.527 0.017 0.000 0.311 116 F C -2.426 173.264 175.800 -0.184 0.000 1.141 116 F CA -1.992 55.946 58.000 -0.102 0.000 0.939 116 F CB 1.015 39.997 39.000 -0.030 0.000 1.325 116 F HN 0.533 nan 8.300 nan 0.000 0.453 117 Y N 1.137 121.651 120.300 0.356 0.000 2.457 117 Y HA 0.745 5.303 4.550 0.014 0.000 0.333 117 Y C 0.369 176.477 175.900 0.347 0.000 1.119 117 Y CA -0.260 57.985 58.100 0.241 0.000 1.143 117 Y CB 2.125 40.701 38.460 0.193 0.000 1.230 117 Y HN 0.906 nan 8.280 nan 0.000 0.469 118 S N 0.037 115.984 115.700 0.412 0.000 2.688 118 S HA 0.937 5.416 4.470 0.016 0.000 0.275 118 S C -0.921 173.874 174.600 0.325 0.000 1.175 118 S CA -0.499 57.909 58.200 0.348 0.000 0.818 118 S CB 1.765 65.174 63.200 0.349 0.000 1.157 118 S HN 0.925 nan 8.310 nan 0.000 0.482 126 V N 3.523 123.394 119.914 -0.071 0.000 2.483 126 V HA 0.504 4.634 4.120 0.016 0.000 0.295 126 V C -0.788 175.259 176.094 -0.079 0.000 1.035 126 V CA -0.605 61.715 62.300 0.034 0.000 0.896 126 V CB 0.925 32.795 31.823 0.078 0.000 0.986 126 V HN 0.493 nan 8.190 nan 0.000 0.447 127 Y N 3.840 124.226 120.300 0.143 0.000 2.409 127 Y HA 0.648 5.208 4.550 0.016 0.000 0.339 127 Y C -0.134 175.809 175.900 0.072 0.000 1.033 127 Y CA -0.871 57.282 58.100 0.088 0.000 1.094 127 Y CB 1.865 40.342 38.460 0.027 0.000 1.210 127 Y HN 0.537 nan 8.280 nan 0.000 0.456 128 L N 3.534 124.831 121.223 0.123 0.000 2.289 128 L HA 0.546 4.895 4.340 0.016 0.000 0.285 128 L C -1.356 175.381 176.870 -0.223 0.000 1.049 128 L CA -0.543 54.200 54.840 -0.161 0.000 0.804 128 L CB 0.679 42.678 42.059 -0.099 0.000 1.195 128 L HN 0.602 nan 8.230 nan 0.000 0.428 129 N N 5.347 123.746 118.700 -0.502 0.000 2.443 129 N HA 0.540 5.290 4.740 0.016 0.000 0.269 129 N C -1.427 173.854 175.510 -0.381 0.000 0.985 129 N CA -0.317 52.388 53.050 -0.575 0.000 0.921 129 N CB 1.590 39.284 38.487 -1.322 0.000 1.195 129 N HN 0.538 nan 8.380 nan 0.000 0.492 130 L N 1.980 123.111 121.223 -0.154 0.000 2.257 130 L HA 0.487 4.837 4.340 0.016 0.000 0.290 130 L C -0.494 176.389 176.870 0.021 0.000 1.044 130 L CA -1.075 53.750 54.840 -0.025 0.000 0.810 130 L CB 0.923 42.974 42.059 -0.012 0.000 1.193 130 L HN 0.188 nan 8.230 nan 0.000 0.425 131 V N 5.685 125.659 119.914 0.101 0.000 2.385 131 V HA 0.363 4.492 4.120 0.016 0.000 0.269 131 V C 0.323 176.456 176.094 0.066 0.000 1.043 131 V CA -0.180 62.194 62.300 0.123 0.000 0.906 131 V CB 1.059 33.055 31.823 0.290 0.000 0.995 131 V HN 0.534 nan 8.190 nan 0.000 0.467 132 L N 2.997 124.251 121.223 0.052 0.000 2.303 132 L HA 0.645 4.994 4.340 0.016 0.000 0.266 132 L C -0.097 176.799 176.870 0.044 0.000 1.011 132 L CA -1.103 53.757 54.840 0.033 0.000 0.818 132 L CB 1.433 43.518 42.059 0.043 0.000 1.326 132 L HN 0.382 nan 8.230 nan 0.000 0.435 133 D N 0.118 120.532 120.400 0.023 0.000 2.414 133 D HA 0.034 4.684 4.640 0.016 0.000 0.242 133 D C -0.785 175.564 176.300 0.081 0.000 1.129 133 D CA 0.287 54.312 54.000 0.042 0.000 0.885 133 D CB 0.707 41.511 40.800 0.007 0.000 1.198 133 D HN 0.237 nan 8.370 nan 0.000 0.437 134 Y N 1.864 122.161 120.300 -0.004 0.000 2.316 134 Y HA 0.350 4.910 4.550 0.016 0.000 0.331 134 Y C -0.767 175.130 175.900 -0.006 0.000 1.083 134 Y CA -0.371 57.727 58.100 -0.002 0.000 1.206 134 Y CB 0.664 39.125 38.460 0.003 0.000 1.195 134 Y HN 0.026 nan 8.280 nan 0.000 0.497 135 V N 9.248 128.696 119.914 -0.778 0.000 2.531 135 V HA 0.266 4.396 4.120 0.016 0.000 0.301 135 V C -1.853 173.700 176.094 -0.901 0.000 1.034 135 V CA -1.649 60.292 62.300 -0.597 0.000 0.865 135 V CB 1.671 33.316 31.823 -0.296 0.000 0.995 135 V HN 0.728 nan 8.190 nan 0.000 0.424 136 P HA -0.044 nan 4.420 nan 0.000 0.216 136 P C 0.310 177.502 177.300 -0.179 0.000 1.150 136 P CA 1.318 64.233 63.100 -0.308 0.000 0.837 136 P CB 0.473 32.130 31.700 -0.072 0.000 0.786 137 E N -1.650 118.445 120.200 -0.175 0.000 2.404 137 E HA 0.451 4.810 4.350 0.016 0.000 0.264 137 E C -0.288 176.234 176.600 -0.130 0.000 0.946 137 E CA -0.364 55.965 56.400 -0.118 0.000 0.806 137 E CB 1.840 31.479 29.700 -0.101 0.000 1.334 137 E HN -0.037 nan 8.360 nan 0.000 0.429 138 T N -3.297 111.206 114.554 -0.085 0.000 2.907 138 T HA 0.327 4.687 4.350 0.016 0.000 0.292 138 T C 0.959 175.609 174.700 -0.084 0.000 1.043 138 T CA -0.693 61.360 62.100 -0.079 0.000 1.003 138 T CB 1.189 70.059 68.868 0.003 0.000 1.084 138 T HN 0.057 nan 8.240 nan 0.000 0.483 139 V N 1.284 121.121 119.914 -0.129 0.000 2.594 139 V HA -0.098 4.031 4.120 0.016 0.000 0.253 139 V C 1.994 178.093 176.094 0.007 0.000 1.069 139 V CA 1.807 64.028 62.300 -0.131 0.000 1.082 139 V CB -1.293 30.440 31.823 -0.150 0.000 0.680 139 V HN 0.909 nan 8.190 nan 0.000 0.469 140 Y N 1.390 121.648 120.300 -0.070 0.000 2.089 140 Y HA -0.255 4.305 4.550 0.016 0.000 0.282 140 Y C 2.731 178.641 175.900 0.017 0.000 1.139 140 Y CA 1.942 60.031 58.100 -0.018 0.000 1.123 140 Y CB -0.262 38.179 38.460 -0.032 0.000 0.980 140 Y HN 0.071 nan 8.280 nan 0.000 0.493 141 R N -0.562 119.966 120.500 0.046 0.000 2.091 141 R HA -0.160 4.190 4.340 0.016 0.000 0.238 141 R C 2.233 178.515 176.300 -0.029 0.000 1.136 141 R CA 1.727 57.809 56.100 -0.030 0.000 0.959 141 R CB -0.793 29.544 30.300 0.061 0.000 0.856 141 R HN 0.297 nan 8.270 nan 0.000 0.437 142 V N 0.978 120.898 119.914 0.011 0.000 2.295 142 V HA -0.265 3.865 4.120 0.016 0.000 0.246 142 V C 2.448 178.674 176.094 0.219 0.000 1.049 142 V CA 2.029 64.389 62.300 0.100 0.000 1.024 142 V CB -0.711 31.155 31.823 0.072 0.000 0.648 142 V HN 0.437 nan 8.190 nan 0.000 0.447 143 A N -0.323 122.563 122.820 0.109 0.000 1.940 143 A HA -0.274 4.056 4.320 0.016 0.000 0.219 143 A C 2.395 180.022 177.584 0.072 0.000 1.176 143 A CA 2.107 54.212 52.037 0.114 0.000 0.631 143 A CB -0.589 18.433 19.000 0.038 0.000 0.814 143 A HN 0.495 nan 8.150 nan 0.000 0.446 144 R N -1.386 119.068 120.500 -0.076 0.000 2.092 144 R HA -0.201 4.149 4.340 0.016 0.000 0.231 144 R C 2.145 178.428 176.300 -0.029 0.000 1.119 144 R CA 1.824 57.849 56.100 -0.126 0.000 0.970 144 R CB -0.436 29.687 30.300 -0.295 0.000 0.864 144 R HN 0.799 nan 8.270 nan 0.000 0.440 145 H N -0.780 118.257 119.070 -0.055 0.000 2.290 145 H HA -0.182 4.383 4.556 0.016 0.000 0.298 145 H C 1.452 176.695 175.328 -0.142 0.000 1.087 145 H CA 2.407 58.386 56.048 -0.116 0.000 1.291 145 H CB -0.324 29.325 29.762 -0.189 0.000 1.369 145 H HN 0.250 nan 8.280 nan 0.000 0.492 146 Y N -0.297 119.994 120.300 -0.014 0.000 2.242 146 Y HA -0.175 4.385 4.550 0.016 0.000 0.291 146 Y C 3.231 179.072 175.900 -0.099 0.000 1.137 146 Y CA 1.336 59.403 58.100 -0.056 0.000 1.181 146 Y CB -0.698 37.800 38.460 0.062 0.000 0.989 146 Y HN 0.256 nan 8.280 nan 0.000 0.527 147 S N 0.591 116.333 115.700 0.070 0.000 2.353 147 S HA -0.185 4.294 4.470 0.016 0.000 0.222 147 S C 1.514 176.089 174.600 -0.043 0.000 1.035 147 S CA 1.186 59.397 58.200 0.018 0.000 1.025 147 S CB -0.289 62.916 63.200 0.009 0.000 0.902 147 S HN 0.514 nan 8.310 nan 0.000 0.440 148 R N 0.457 120.901 120.500 -0.092 0.000 4.394 148 R HA 0.522 4.871 4.340 0.016 0.000 0.257 148 R C 0.144 176.340 176.300 -0.174 0.000 1.727 148 R CA 0.501 56.539 56.100 -0.104 0.000 1.497 148 R CB -0.128 30.122 30.300 -0.083 0.000 1.406 148 R HN 0.263 nan 8.270 nan 0.000 0.745 149 A N 1.142 123.857 122.820 -0.175 0.000 2.709 149 A HA 0.147 4.477 4.320 0.016 0.000 0.212 149 A C -0.073 177.450 177.584 -0.101 0.000 1.280 149 A CA -0.554 51.358 52.037 -0.208 0.000 1.034 149 A CB 0.361 19.105 19.000 -0.426 0.000 1.255 149 A HN 0.278 nan 8.150 nan 0.000 0.547 150 K N 0.374 120.739 120.400 -0.058 0.000 3.071 150 K HA -0.192 4.138 4.320 0.016 0.000 0.265 150 K C -0.323 176.291 176.600 0.023 0.000 1.060 150 K CA 1.626 57.905 56.287 -0.012 0.000 0.767 150 K CB -2.391 30.101 32.500 -0.014 0.000 1.241 150 K HN 0.901 nan 8.250 nan 0.000 0.486 151 Q N -0.885 118.950 119.800 0.058 0.000 2.605 151 Q HA 0.568 4.917 4.340 0.016 0.000 0.296 151 Q C -0.055 176.057 176.000 0.186 0.000 1.056 151 Q CA -1.021 54.859 55.803 0.129 0.000 0.778 151 Q CB 1.730 30.581 28.738 0.188 0.000 1.497 151 Q HN 0.200 nan 8.270 nan 0.000 0.443 152 T N -1.611 113.036 114.554 0.156 0.000 2.918 152 T HA 0.536 4.895 4.350 0.016 0.000 0.286 152 T C -0.251 174.402 174.700 -0.078 0.000 1.026 152 T CA -0.909 61.235 62.100 0.073 0.000 1.031 152 T CB 1.114 70.002 68.868 0.033 0.000 1.046 152 T HN 0.452 nan 8.240 nan 0.000 0.479 153 L N 2.708 123.743 121.223 -0.312 0.000 2.499 153 L HA 0.336 4.686 4.340 0.016 0.000 0.273 153 L C -2.398 174.324 176.870 -0.246 0.000 1.195 153 L CA -1.326 53.116 54.840 -0.664 0.000 0.882 153 L CB -0.364 41.436 42.059 -0.432 0.000 1.133 153 L HN 0.467 nan 8.230 nan 0.000 0.483 154 P HA -0.026 nan 4.420 nan 0.000 0.265 154 P C 0.891 178.155 177.300 -0.060 0.000 1.193 154 P CA -0.157 62.927 63.100 -0.026 0.000 0.765 154 P CB 0.600 32.329 31.700 0.047 0.000 0.823 155 V N 3.686 123.563 119.914 -0.060 0.000 2.453 155 V HA -0.250 3.879 4.120 0.016 0.000 0.252 155 V C 2.057 178.066 176.094 -0.141 0.000 1.068 155 V CA 1.684 63.957 62.300 -0.044 0.000 1.070 155 V CB -0.984 30.834 31.823 -0.008 0.000 0.664 155 V HN 0.598 nan 8.190 nan 0.000 0.461 156 I N -0.634 119.789 120.570 -0.246 0.000 2.286 156 I HA -0.218 3.962 4.170 0.016 0.000 0.248 156 I C 2.116 177.966 176.117 -0.444 0.000 1.115 156 I CA 1.762 62.843 61.300 -0.366 0.000 1.392 156 I CB -0.446 37.285 38.000 -0.448 0.000 1.065 156 I HN 0.329 nan 8.210 nan 0.000 0.418 157 Y N -0.449 119.656 120.300 -0.324 0.000 2.314 157 Y HA -0.059 4.500 4.550 0.016 0.000 0.293 157 Y C 2.554 178.059 175.900 -0.658 0.000 1.129 157 Y CA 1.307 59.020 58.100 -0.645 0.000 1.201 157 Y CB -1.008 37.051 38.460 -0.668 0.000 0.999 157 Y HN -0.023 nan 8.280 nan 0.000 0.541 158 V N 0.230 120.064 119.914 -0.133 0.000 2.343 158 V HA -0.308 3.821 4.120 0.016 0.000 0.247 158 V C 2.133 178.330 176.094 0.172 0.000 1.051 158 V CA 1.882 64.218 62.300 0.061 0.000 1.036 158 V CB -0.524 31.391 31.823 0.153 0.000 0.654 158 V HN 0.354 nan 8.190 nan 0.000 0.451 159 K N -0.172 120.240 120.400 0.020 0.000 2.001 159 K HA -0.102 4.228 4.320 0.016 0.000 0.208 159 K C 2.163 178.891 176.600 0.213 0.000 1.048 159 K CA 1.389 57.702 56.287 0.043 0.000 0.932 159 K CB -0.371 31.937 32.500 -0.321 0.000 0.715 159 K HN 0.312 nan 8.250 nan 0.000 0.437 160 L N 0.105 121.311 121.223 -0.028 0.000 2.012 160 L HA -0.243 4.107 4.340 0.016 0.000 0.210 160 L C 2.534 179.525 176.870 0.201 0.000 1.073 160 L CA 1.345 56.188 54.840 0.005 0.000 0.748 160 L CB -0.568 41.431 42.059 -0.101 0.000 0.891 160 L HN 0.187 nan 8.230 nan 0.000 0.431 161 Y N -1.290 119.087 120.300 0.128 0.000 2.145 161 Y HA -0.213 4.347 4.550 0.016 0.000 0.286 161 Y C 2.610 178.536 175.900 0.043 0.000 1.145 161 Y CA 0.707 58.850 58.100 0.071 0.000 1.148 161 Y CB -0.776 37.717 38.460 0.055 0.000 0.981 161 Y HN 0.121 nan 8.280 nan 0.000 0.507 162 M N -1.420 118.363 119.600 0.305 0.000 2.132 162 M HA -0.223 4.267 4.480 0.016 0.000 0.263 162 M C 2.186 178.544 176.300 0.097 0.000 1.065 162 M CA 1.306 56.721 55.300 0.192 0.000 1.122 162 M CB -1.650 31.255 32.600 0.508 0.000 1.365 162 M HN 0.382 nan 8.290 nan 0.000 0.411 163 Y N 1.457 121.706 120.300 -0.085 0.000 2.181 163 Y HA -0.263 4.299 4.550 0.019 0.000 0.288 163 Y C 2.372 178.165 175.900 -0.178 0.000 1.146 163 Y CA 1.975 59.767 58.100 -0.513 0.000 1.164 163 Y CB -0.231 37.823 38.460 -0.677 0.000 0.982 163 Y HN 0.335 nan 8.280 nan 0.000 0.515 164 Q N -0.635 119.187 119.800 0.036 0.000 2.167 164 Q HA -0.150 4.199 4.340 0.016 0.000 0.202 164 Q C 2.151 178.084 176.000 -0.113 0.000 0.970 164 Q CA 1.355 57.144 55.803 -0.023 0.000 0.855 164 Q CB -0.271 28.507 28.738 0.066 0.000 0.911 164 Q HN 0.503 nan 8.270 nan 0.000 0.438 165 L N -0.163 120.967 121.223 -0.155 0.000 2.017 165 L HA -0.134 4.216 4.340 0.016 0.000 0.208 165 L C 1.744 178.458 176.870 -0.260 0.000 1.073 165 L CA 1.772 56.460 54.840 -0.254 0.000 0.745 165 L CB -0.550 41.286 42.059 -0.371 0.000 0.894 165 L HN 0.057 nan 8.230 nan 0.000 0.432 166 F N 0.163 120.014 119.950 -0.166 0.000 2.216 166 F HA -0.092 4.443 4.527 0.014 0.000 0.300 166 F C 2.653 178.315 175.800 -0.229 0.000 1.085 166 F CA 1.205 59.096 58.000 -0.183 0.000 1.326 166 F CB -0.670 38.225 39.000 -0.174 0.000 1.027 166 F HN 0.073 nan 8.300 nan 0.000 0.497 167 R N 0.019 120.435 120.500 -0.140 0.000 2.081 167 R HA -0.142 4.207 4.340 0.016 0.000 0.235 167 R C 2.540 178.696 176.300 -0.240 0.000 1.131 167 R CA 1.687 57.698 56.100 -0.149 0.000 0.960 167 R CB -0.746 29.442 30.300 -0.186 0.000 0.856 167 R HN 0.384 nan 8.270 nan 0.000 0.436 168 S N 0.787 116.321 115.700 -0.276 0.000 2.382 168 S HA -0.124 4.356 4.470 0.016 0.000 0.228 168 S C 1.967 176.472 174.600 -0.159 0.000 1.027 168 S CA 0.901 58.898 58.200 -0.339 0.000 0.991 168 S CB -0.247 62.855 63.200 -0.163 0.000 0.823 168 S HN 0.065 nan 8.310 nan 0.000 0.469 169 L N 2.185 123.308 121.223 -0.167 0.000 2.056 169 L HA 0.227 4.576 4.340 0.016 0.000 0.207 169 L C 3.066 179.723 176.870 -0.354 0.000 1.078 169 L CA 1.409 56.059 54.840 -0.317 0.000 0.749 169 L CB -1.738 40.152 42.059 -0.282 0.000 0.901 169 L HN 0.453 nan 8.230 nan 0.000 0.433 170 A N -1.618 121.128 122.820 -0.124 0.000 1.908 170 A HA -0.307 4.023 4.320 0.016 0.000 0.218 170 A C 2.335 179.943 177.584 0.040 0.000 1.181 170 A CA 1.889 53.923 52.037 -0.006 0.000 0.627 170 A CB -0.985 18.062 19.000 0.078 0.000 0.818 170 A HN 0.501 nan 8.150 nan 0.000 0.445 171 Y N 1.181 121.418 120.300 -0.105 0.000 2.109 171 Y HA -0.186 4.381 4.550 0.029 0.000 0.285 171 Y C 2.203 178.164 175.900 0.101 0.000 1.131 171 Y CA 2.112 60.185 58.100 -0.044 0.000 1.121 171 Y CB -0.278 38.072 38.460 -0.183 0.000 0.987 171 Y HN 0.403 nan 8.280 nan 0.000 0.495 172 I N -2.148 118.540 120.570 0.197 0.000 2.286 172 I HA -0.282 3.898 4.170 0.016 0.000 0.248 172 I C 1.953 178.250 176.117 0.300 0.000 1.115 172 I CA 1.972 63.441 61.300 0.282 0.000 1.392 172 I CB -1.028 37.200 38.000 0.381 0.000 1.065 172 I HN 0.282 nan 8.210 nan 0.000 0.418 173 H N 1.556 120.687 119.070 0.101 0.000 2.421 173 H HA -0.112 4.454 4.556 0.016 0.000 0.298 173 H C 2.639 177.955 175.328 -0.020 0.000 1.087 173 H CA 1.217 57.305 56.048 0.067 0.000 1.330 173 H CB 0.057 29.864 29.762 0.074 0.000 1.388 173 H HN 0.582 nan 8.280 nan 0.000 0.526 174 S N 0.516 116.203 115.700 -0.022 0.000 2.469 174 S HA -0.143 4.337 4.470 0.016 0.000 0.238 174 S C 1.364 175.746 174.600 -0.364 0.000 0.998 174 S CA 0.919 58.977 58.200 -0.238 0.000 0.957 174 S CB -0.515 62.444 63.200 -0.402 0.000 0.764 174 S HN 0.310 nan 8.310 nan 0.000 0.514 175 F N 1.432 121.338 119.950 -0.072 0.000 2.727 175 F HA 0.429 4.950 4.527 -0.010 0.000 0.302 175 F C 1.933 177.720 175.800 -0.022 0.000 1.097 175 F CA 0.067 58.024 58.000 -0.072 0.000 1.330 175 F CB 0.280 39.210 39.000 -0.116 0.000 1.084 175 F HN 0.383 nan 8.300 nan 0.000 0.578 176 G N 1.210 110.091 108.800 0.134 0.000 2.179 176 G HA2 -0.312 3.657 3.960 0.016 0.000 0.260 176 G HA3 -0.312 3.657 3.960 0.016 0.000 0.260 176 G C 0.256 175.218 174.900 0.103 0.000 0.977 176 G CA -0.190 44.960 45.100 0.084 0.000 0.641 176 G HN 0.297 nan 8.290 nan 0.000 0.533 177 I N 0.929 121.610 120.570 0.184 0.000 2.371 177 I HA 0.387 4.567 4.170 0.016 0.000 0.290 177 I C 0.798 177.077 176.117 0.269 0.000 1.028 177 I CA -0.637 60.782 61.300 0.198 0.000 1.345 177 I CB 1.226 39.355 38.000 0.215 0.000 1.407 177 I HN 0.215 nan 8.210 nan 0.000 0.501 178 C N 6.857 126.277 119.300 0.199 0.000 2.329 178 C HA 0.272 4.742 4.460 0.016 0.000 0.329 178 C C 1.738 176.877 174.990 0.249 0.000 1.275 178 C CA -0.427 58.727 59.018 0.227 0.000 1.726 178 C CB 0.495 28.320 27.740 0.141 0.000 2.291 178 C HN 0.869 nan 8.230 nan 0.000 0.514 179 H N 3.679 122.863 119.070 0.190 0.000 2.326 179 H HA 0.014 4.580 4.556 0.016 0.000 0.301 179 H C 1.343 176.682 175.328 0.019 0.000 1.081 179 H CA 2.183 58.264 56.048 0.056 0.000 1.334 179 H CB 0.115 29.850 29.762 -0.045 0.000 1.385 179 H HN 0.887 nan 8.280 nan 0.000 0.504 180 R N -0.406 120.228 120.500 0.222 0.000 3.954 180 R HA -0.182 4.168 4.340 0.016 0.000 0.422 180 R C -0.539 175.840 176.300 0.131 0.000 1.091 180 R CA 1.128 57.303 56.100 0.126 0.000 1.168 180 R CB -1.686 28.649 30.300 0.059 0.000 1.752 180 R HN 0.348 nan 8.270 nan 0.000 0.547 181 D N 0.210 120.801 120.400 0.319 0.000 3.078 181 D HA 0.180 4.830 4.640 0.016 0.000 0.363 181 D C -0.476 175.884 176.300 0.099 0.000 1.391 181 D CA -0.299 53.817 54.000 0.194 0.000 0.754 181 D CB 0.346 41.207 40.800 0.102 0.000 1.238 181 D HN 0.040 nan 8.370 nan 0.000 0.500 182 I N 2.645 123.205 120.570 -0.017 0.000 2.505 182 I HA 0.179 4.358 4.170 0.016 0.000 0.287 182 I C 0.598 176.544 176.117 -0.286 0.000 1.104 182 I CA 0.398 61.549 61.300 -0.249 0.000 1.387 182 I CB -0.158 37.739 38.000 -0.171 0.000 1.404 182 I HN 0.229 nan 8.210 nan 0.000 0.528 183 K N 6.304 126.446 120.400 -0.430 0.000 2.597 183 K HA 0.479 4.809 4.320 0.016 0.000 0.282 183 K C -2.925 173.397 176.600 -0.464 0.000 0.975 183 K CA -1.344 54.493 56.287 -0.750 0.000 0.867 183 K CB 1.440 33.528 32.500 -0.687 0.000 1.465 183 K HN -0.111 nan 8.250 nan 0.000 0.417 184 P HA -0.207 nan 4.420 nan 0.000 0.216 184 P C 0.664 177.914 177.300 -0.083 0.000 1.150 184 P CA 1.475 64.499 63.100 -0.126 0.000 0.843 184 P CB 0.147 31.894 31.700 0.079 0.000 0.787 185 Q N -1.380 118.329 119.800 -0.150 0.000 2.364 185 Q HA -0.050 4.300 4.340 0.016 0.000 0.207 185 Q C 1.117 177.026 176.000 -0.152 0.000 0.970 185 Q CA 0.917 56.613 55.803 -0.179 0.000 0.888 185 Q CB -0.608 27.940 28.738 -0.317 0.000 0.951 185 Q HN 0.274 nan 8.270 nan 0.000 0.469 186 N N -0.389 118.206 118.700 -0.175 0.000 2.268 186 N HA 0.131 4.881 4.740 0.016 0.000 0.204 186 N C -0.810 174.590 175.510 -0.182 0.000 1.124 186 N CA 0.206 53.160 53.050 -0.161 0.000 0.838 186 N CB 0.653 39.042 38.487 -0.163 0.000 0.994 186 N HN 0.204 nan 8.380 nan 0.000 0.489 187 L N 1.641 122.757 121.223 -0.179 0.000 2.313 187 L HA 0.418 4.768 4.340 0.016 0.000 0.273 187 L C -0.149 176.615 176.870 -0.177 0.000 1.028 187 L CA -0.450 54.278 54.840 -0.188 0.000 0.871 187 L CB 1.037 42.971 42.059 -0.208 0.000 1.242 187 L HN -0.199 nan 8.230 nan 0.000 0.434 188 L N 4.274 125.403 121.223 -0.156 0.000 2.417 188 L HA 0.443 4.793 4.340 0.016 0.000 0.268 188 L C -0.237 176.513 176.870 -0.199 0.000 1.158 188 L CA -0.145 54.596 54.840 -0.164 0.000 0.819 188 L CB 0.831 42.805 42.059 -0.141 0.000 1.112 188 L HN 0.469 nan 8.230 nan 0.000 0.458 189 L N 2.295 123.390 121.223 -0.213 0.000 2.422 189 L HA 0.420 4.770 4.340 0.016 0.000 0.264 189 L C -0.785 175.990 176.870 -0.158 0.000 0.984 189 L CA -0.581 54.122 54.840 -0.230 0.000 0.819 189 L CB 2.549 44.404 42.059 -0.342 0.000 1.330 189 L HN 0.549 nan 8.230 nan 0.000 0.410 190 D N 3.574 123.913 120.400 -0.101 0.000 2.427 190 D HA 0.262 4.912 4.640 0.016 0.000 0.226 190 D C -2.004 174.285 176.300 -0.018 0.000 1.076 190 D CA -1.800 52.163 54.000 -0.061 0.000 0.849 190 D CB 2.409 43.187 40.800 -0.037 0.000 1.052 190 D HN 0.159 nan 8.370 nan 0.000 0.515 191 P HA -0.137 nan 4.420 nan 0.000 0.216 191 P C 0.650 177.968 177.300 0.030 0.000 1.154 191 P CA 1.087 64.180 63.100 -0.012 0.000 0.865 191 P CB 0.444 32.122 31.700 -0.038 0.000 0.789 192 D N -1.603 118.814 120.400 0.029 0.000 2.194 192 D HA -0.068 4.581 4.640 0.016 0.000 0.204 192 D C 1.809 178.146 176.300 0.061 0.000 0.964 192 D CA 1.836 55.864 54.000 0.045 0.000 0.846 192 D CB -0.825 39.993 40.800 0.030 0.000 0.962 192 D HN 0.311 nan 8.370 nan 0.000 0.490 193 T N -2.664 111.922 114.554 0.054 0.000 3.044 193 T HA 0.463 4.823 4.350 0.016 0.000 0.250 193 T C 1.335 176.088 174.700 0.089 0.000 1.081 193 T CA 0.628 62.760 62.100 0.054 0.000 1.040 193 T CB 0.454 69.338 68.868 0.027 0.000 0.962 193 T HN 0.155 nan 8.240 nan 0.000 0.506 194 A N 0.128 123.032 122.820 0.139 0.000 2.899 194 A HA -0.101 4.229 4.320 0.016 0.000 0.257 194 A C 0.408 178.117 177.584 0.209 0.000 1.335 194 A CA 0.629 52.821 52.037 0.258 0.000 0.924 194 A CB -2.634 16.528 19.000 0.271 0.000 1.105 194 A HN 0.602 nan 8.150 nan 0.000 0.765 195 V N 0.348 120.316 119.914 0.091 0.000 2.530 195 V HA 0.513 4.643 4.120 0.016 0.000 0.282 195 V C 0.551 176.645 176.094 -0.001 0.000 1.048 195 V CA 0.609 62.932 62.300 0.038 0.000 0.997 195 V CB 1.512 33.332 31.823 -0.005 0.000 0.987 195 V HN 0.666 nan 8.190 nan 0.000 0.477 196 L N 5.878 127.098 121.223 -0.004 0.000 2.334 196 L HA 0.649 4.998 4.340 0.016 0.000 0.276 196 L C -0.455 176.379 176.870 -0.060 0.000 1.014 196 L CA -0.480 54.314 54.840 -0.078 0.000 0.815 196 L CB 1.461 43.474 42.059 -0.076 0.000 1.268 196 L HN 0.562 nan 8.230 nan 0.000 0.428 197 K N 5.161 125.512 120.400 -0.082 0.000 2.545 197 K HA 0.350 4.680 4.320 0.016 0.000 0.252 197 K C -1.298 175.274 176.600 -0.047 0.000 0.948 197 K CA -0.834 55.428 56.287 -0.043 0.000 0.827 197 K CB 2.226 34.704 32.500 -0.036 0.000 1.128 197 K HN 0.420 nan 8.250 nan 0.000 0.429 198 L N 4.227 125.439 121.223 -0.018 0.000 2.453 198 L HA 0.197 4.546 4.340 0.016 0.000 0.272 198 L C -0.211 176.703 176.870 0.074 0.000 1.182 198 L CA 0.319 55.135 54.840 -0.041 0.000 0.858 198 L CB 0.122 42.172 42.059 -0.015 0.000 1.120 198 L HN 0.915 nan 8.230 nan 0.000 0.474 199 C N 2.118 121.413 119.300 -0.008 0.000 3.336 199 C HA 0.725 5.195 4.460 0.016 0.000 0.352 199 C C -0.257 174.714 174.990 -0.032 0.000 1.567 199 C CA -0.538 58.535 59.018 0.092 0.000 1.328 199 C CB 1.224 28.990 27.740 0.044 0.000 1.922 199 C HN 0.983 nan 8.230 nan 0.000 0.439 200 D N -0.367 120.055 120.400 0.037 0.000 3.515 200 D HA -0.155 4.495 4.640 0.016 0.000 0.247 200 D C -0.604 175.502 176.300 -0.323 0.000 1.084 200 D CA 0.419 54.391 54.000 -0.046 0.000 1.030 200 D CB -1.235 39.540 40.800 -0.042 0.000 0.946 200 D HN 0.597 nan 8.370 nan 0.000 0.420 201 F N 0.188 120.083 119.950 -0.092 0.000 2.660 201 F HA 0.369 4.904 4.527 0.014 0.000 0.297 201 F C 2.298 178.001 175.800 -0.162 0.000 1.132 201 F CA 0.209 58.087 58.000 -0.205 0.000 1.372 201 F CB 0.572 39.508 39.000 -0.107 0.000 1.003 201 F HN 0.358 nan 8.300 nan 0.000 0.524 202 G N -0.849 107.924 108.800 -0.045 0.000 2.625 202 G HA2 -0.122 3.847 3.960 0.016 0.000 0.214 202 G HA3 -0.122 3.847 3.960 0.016 0.000 0.214 202 G C 1.423 176.296 174.900 -0.045 0.000 1.132 202 G CA 0.806 45.898 45.100 -0.014 0.000 0.782 202 G HN 0.345 nan 8.290 nan 0.000 0.538 203 S N -0.553 115.074 115.700 -0.121 0.000 2.578 203 S HA 0.527 5.007 4.470 0.016 0.000 0.228 203 S C 1.182 175.727 174.600 -0.091 0.000 1.022 203 S CA 0.018 58.162 58.200 -0.092 0.000 0.967 203 S CB 0.724 63.869 63.200 -0.092 0.000 0.914 203 S HN 0.569 nan 8.310 nan 0.000 0.515 204 A N 2.299 125.043 122.820 -0.126 0.000 2.466 204 A HA 0.554 4.884 4.320 0.016 0.000 0.238 204 A C 0.226 177.829 177.584 0.033 0.000 1.074 204 A CA 0.296 52.315 52.037 -0.031 0.000 0.774 204 A CB 0.259 19.316 19.000 0.095 0.000 1.015 204 A HN 0.316 nan 8.150 nan 0.000 0.498 205 K N 0.822 121.259 120.400 0.061 0.000 2.578 205 K HA 0.267 4.597 4.320 0.016 0.000 0.269 205 K C -1.043 175.589 176.600 0.053 0.000 0.941 205 K CA -0.490 55.824 56.287 0.044 0.000 0.847 205 K CB 1.341 33.854 32.500 0.021 0.000 1.397 205 K HN 0.848 nan 8.250 nan 0.000 0.422 206 Q N 4.859 124.679 119.800 0.034 0.000 2.296 206 Q HA 0.224 4.574 4.340 0.016 0.000 0.263 206 Q C -1.043 174.960 176.000 0.005 0.000 1.026 206 Q CA -0.306 55.517 55.803 0.034 0.000 0.912 206 Q CB 0.541 29.295 28.738 0.027 0.000 1.198 206 Q HN 0.467 nan 8.270 nan 0.000 0.407 207 L N 4.708 125.929 121.223 -0.003 0.000 2.290 207 L HA 0.410 4.759 4.340 0.016 0.000 0.284 207 L C -0.707 176.137 176.870 -0.044 0.000 1.078 207 L CA -0.864 53.948 54.840 -0.047 0.000 0.815 207 L CB 1.219 43.240 42.059 -0.063 0.000 1.162 207 L HN 0.483 nan 8.230 nan 0.000 0.435 208 V N 3.952 123.831 119.914 -0.058 0.000 2.444 208 V HA 0.345 4.474 4.120 0.016 0.000 0.294 208 V C 0.311 176.371 176.094 -0.057 0.000 1.022 208 V CA -0.896 61.378 62.300 -0.044 0.000 0.850 208 V CB 1.608 33.412 31.823 -0.032 0.000 0.992 208 V HN 0.714 nan 8.190 nan 0.000 0.426 209 R N 2.629 123.101 120.500 -0.046 0.000 2.538 209 R HA 0.201 4.551 4.340 0.016 0.000 0.273 209 R C 1.491 177.763 176.300 -0.046 0.000 0.967 209 R CA 1.422 57.494 56.100 -0.046 0.000 1.101 209 R CB -0.027 30.254 30.300 -0.031 0.000 0.908 209 R HN 1.228 nan 8.270 nan 0.000 0.411 210 G N 1.858 110.627 108.800 -0.052 0.000 2.320 210 G HA2 -0.304 3.665 3.960 0.016 0.000 0.242 210 G HA3 -0.304 3.665 3.960 0.016 0.000 0.242 210 G C -0.162 174.706 174.900 -0.054 0.000 1.033 210 G CA 0.161 45.234 45.100 -0.045 0.000 0.620 210 G HN 0.634 nan 8.290 nan 0.000 0.517 211 E N 1.873 122.032 120.200 -0.067 0.000 2.283 211 E HA 0.473 4.832 4.350 0.016 0.000 0.278 211 E C -2.551 173.983 176.600 -0.109 0.000 1.027 211 E CA -1.726 54.630 56.400 -0.074 0.000 0.843 211 E CB 1.287 30.946 29.700 -0.068 0.000 1.062 211 E HN 0.244 nan 8.360 nan 0.000 0.401 212 P HA 0.222 nan 4.420 nan 0.000 0.284 212 P C -0.950 176.258 177.300 -0.154 0.000 1.258 212 P CA -0.611 62.416 63.100 -0.121 0.000 0.824 212 P CB 0.830 32.490 31.700 -0.066 0.000 1.038 213 N N -0.018 118.547 118.700 -0.226 0.000 2.240 213 N HA 0.303 5.053 4.740 0.016 0.000 0.302 213 N C -0.758 174.712 175.510 -0.067 0.000 1.106 213 N CA -0.652 52.273 53.050 -0.207 0.000 0.778 213 N CB 2.104 40.331 38.487 -0.434 0.000 1.431 213 N HN 0.182 nan 8.380 nan 0.000 0.479 214 V N -0.135 119.719 119.914 -0.101 0.000 2.763 214 V HA 0.110 4.240 4.120 0.016 0.000 0.306 214 V C 1.325 177.344 176.094 -0.125 0.000 1.059 214 V CA 0.028 62.175 62.300 -0.255 0.000 1.138 214 V CB 0.717 32.046 31.823 -0.823 0.000 0.940 214 V HN 0.845 nan 8.190 nan 0.000 0.489 215 S N 2.259 117.904 115.700 -0.093 0.000 2.556 215 S HA 0.078 4.558 4.470 0.016 0.000 0.216 215 S C 0.940 175.511 174.600 -0.048 0.000 0.970 215 S CA 0.351 58.546 58.200 -0.008 0.000 0.912 215 S CB -0.618 62.632 63.200 0.084 0.000 0.790 215 S HN 1.152 nan 8.310 nan 0.000 0.504 216 Y N 1.359 121.674 120.300 0.026 0.000 2.495 216 Y HA 0.596 5.158 4.550 0.020 0.000 0.293 216 Y C 0.118 176.014 175.900 -0.007 0.000 1.186 216 Y CA -2.200 55.900 58.100 0.001 0.000 1.266 216 Y CB -1.215 37.246 38.460 0.001 0.000 1.101 216 Y HN 0.245 nan 8.280 nan 0.000 0.517 217 I N -1.749 118.772 120.570 -0.081 0.000 2.970 217 I HA 0.548 4.728 4.170 0.016 0.000 0.310 217 I C 0.493 176.605 176.117 -0.009 0.000 1.010 217 I CA -1.860 59.423 61.300 -0.028 0.000 1.228 217 I CB 0.490 38.446 38.000 -0.074 0.000 1.433 217 I HN 0.192 nan 8.210 nan 0.000 0.573 218 C N 1.877 121.190 119.300 0.021 0.000 0.169 218 C HA -0.095 4.375 4.460 0.016 0.000 0.017 218 C C 0.464 175.504 174.990 0.083 0.000 0.171 218 C CA 0.003 59.053 59.018 0.054 0.000 0.501 218 C CB -2.075 25.688 27.740 0.038 0.000 3.212 218 C HN 1.098 nan 8.230 nan 0.000 1.118 219 S N 6.044 121.816 115.700 0.120 0.000 2.562 219 S HA 0.332 4.812 4.470 0.016 0.000 0.281 219 S C 1.221 175.919 174.600 0.164 0.000 1.333 219 S CA 0.094 58.372 58.200 0.129 0.000 1.052 219 S CB 1.308 64.595 63.200 0.146 0.000 0.884 219 S HN 1.053 nan 8.310 nan 0.000 0.506 220 R N 3.306 123.834 120.500 0.047 0.000 2.293 220 R HA -0.301 4.048 4.340 0.016 0.000 0.228 220 R C 1.453 177.838 176.300 0.142 0.000 1.105 220 R CA 2.520 58.642 56.100 0.037 0.000 0.860 220 R CB -1.812 28.424 30.300 -0.106 0.000 0.923 220 R HN 0.836 nan 8.270 nan 0.000 0.414 221 Y N -0.914 119.321 120.300 -0.109 0.000 2.384 221 Y HA -0.177 4.382 4.550 0.016 0.000 0.289 221 Y C 1.425 177.058 175.900 -0.446 0.000 1.152 221 Y CA 0.568 58.457 58.100 -0.352 0.000 1.258 221 Y CB -0.208 37.852 38.460 -0.667 0.000 0.979 221 Y HN 0.173 nan 8.280 nan 0.000 0.549 222 Y N -0.444 120.059 120.300 0.339 0.000 2.458 222 Y HA 0.175 4.735 4.550 0.016 0.000 0.256 222 Y C 0.534 176.655 175.900 0.368 0.000 1.159 222 Y CA -0.758 57.543 58.100 0.334 0.000 1.261 222 Y CB 0.022 38.603 38.460 0.203 0.000 1.119 222 Y HN -0.161 nan 8.280 nan 0.000 0.524 223 R N 1.431 122.116 120.500 0.309 0.000 2.389 223 R HA 0.476 4.826 4.340 0.016 0.000 0.295 223 R C 0.330 176.557 176.300 -0.122 0.000 1.075 223 R CA -0.131 56.036 56.100 0.113 0.000 1.005 223 R CB 0.654 30.958 30.300 0.006 0.000 0.987 223 R HN 0.142 nan 8.270 nan 0.000 0.452 224 A N 5.109 127.729 122.820 -0.333 0.000 2.425 224 A HA 0.191 4.521 4.320 0.016 0.000 0.242 224 A C -1.381 175.744 177.584 -0.765 0.000 1.077 224 A CA -1.265 50.198 52.037 -0.956 0.000 0.781 224 A CB 0.074 18.816 19.000 -0.431 0.000 1.020 224 A HN 0.479 nan 8.150 nan 0.000 0.494 225 P HA -0.235 nan 4.420 nan 0.000 0.216 225 P C 1.297 178.459 177.300 -0.231 0.000 1.153 225 P CA 1.745 64.510 63.100 -0.558 0.000 0.858 225 P CB 0.006 31.479 31.700 -0.378 0.000 0.789 226 E N -0.378 119.761 120.200 -0.102 0.000 2.209 226 E HA -0.174 4.186 4.350 0.016 0.000 0.196 226 E C 1.796 178.404 176.600 0.012 0.000 0.993 226 E CA 1.157 57.601 56.400 0.075 0.000 0.819 226 E CB -1.234 28.498 29.700 0.054 0.000 0.745 226 E HN 0.184 nan 8.360 nan 0.000 0.477 227 L N 1.155 122.290 121.223 -0.147 0.000 2.072 227 L HA -0.000 4.349 4.340 0.016 0.000 0.205 227 L C 2.559 179.364 176.870 -0.108 0.000 1.079 227 L CA 1.168 55.908 54.840 -0.167 0.000 0.752 227 L CB -0.503 41.402 42.059 -0.256 0.000 0.906 227 L HN 0.110 nan 8.230 nan 0.000 0.436 228 I N -1.726 118.725 120.570 -0.199 0.000 2.226 228 I HA -0.308 3.871 4.170 0.016 0.000 0.245 228 I C 1.730 177.746 176.117 -0.168 0.000 1.100 228 I CA 1.130 62.289 61.300 -0.235 0.000 1.374 228 I CB -0.347 37.406 38.000 -0.411 0.000 1.057 228 I HN 0.102 nan 8.210 nan 0.000 0.413 229 F N 1.186 121.122 119.950 -0.023 0.000 2.771 229 F HA 0.145 4.681 4.527 0.015 0.000 0.299 229 F C 1.859 177.675 175.800 0.026 0.000 1.177 229 F CA 0.659 58.669 58.000 0.017 0.000 1.450 229 F CB -0.833 38.167 39.000 -0.000 0.000 1.114 229 F HN 0.219 nan 8.300 nan 0.000 0.587 230 G N 0.131 109.027 108.800 0.160 0.000 2.147 230 G HA2 -0.152 3.818 3.960 0.016 0.000 0.244 230 G HA3 -0.152 3.818 3.960 0.016 0.000 0.244 230 G C 0.512 175.495 174.900 0.139 0.000 1.005 230 G CA -0.110 45.069 45.100 0.133 0.000 0.713 230 G HN 0.672 nan 8.290 nan 0.000 0.515 231 A N -0.924 121.989 122.820 0.155 0.000 2.507 231 A HA 0.639 4.968 4.320 0.016 0.000 0.235 231 A C 1.311 179.031 177.584 0.227 0.000 1.070 231 A CA 1.657 53.793 52.037 0.165 0.000 0.768 231 A CB 0.508 19.615 19.000 0.179 0.000 1.011 231 A HN 0.809 nan 8.150 nan 0.000 0.502 232 T N -0.528 114.108 114.554 0.136 0.000 3.004 232 T HA 0.096 4.456 4.350 0.016 0.000 0.266 232 T C 0.143 174.762 174.700 -0.135 0.000 0.986 232 T CA 0.573 62.702 62.100 0.048 0.000 0.902 232 T CB -0.099 68.780 68.868 0.019 0.000 1.118 232 T HN 0.851 nan 8.240 nan 0.000 0.522 233 D N 1.042 121.397 120.400 -0.076 0.000 2.772 233 D HA 0.104 4.753 4.640 0.016 0.000 0.272 233 D C 0.194 176.433 176.300 -0.102 0.000 1.314 233 D CA -0.674 53.242 54.000 -0.139 0.000 0.835 233 D CB -1.000 39.764 40.800 -0.060 0.000 1.080 233 D HN 0.481 nan 8.370 nan 0.000 0.482 234 Y N 0.073 120.364 120.300 -0.013 0.000 2.314 234 Y HA 0.522 5.085 4.550 0.022 0.000 0.334 234 Y C 0.943 176.835 175.900 -0.013 0.000 1.266 234 Y CA -0.946 57.149 58.100 -0.008 0.000 1.391 234 Y CB 0.204 38.660 38.460 -0.007 0.000 1.306 234 Y HN -0.034 nan 8.280 nan 0.000 0.558 235 T N -2.437 112.244 114.554 0.212 0.000 2.876 235 T HA 0.303 4.663 4.350 0.016 0.000 0.277 235 T C 0.781 175.559 174.700 0.130 0.000 0.997 235 T CA -0.423 61.736 62.100 0.099 0.000 0.966 235 T CB 0.839 69.734 68.868 0.045 0.000 1.312 235 T HN 0.621 nan 8.240 nan 0.000 0.598 236 S N 0.769 116.449 115.700 -0.032 0.000 2.507 236 S HA -0.044 4.436 4.470 0.016 0.000 0.235 236 S C 2.131 176.709 174.600 -0.036 0.000 0.988 236 S CA 0.897 58.973 58.200 -0.207 0.000 0.944 236 S CB -0.729 61.997 63.200 -0.791 0.000 0.762 236 S HN 0.863 nan 8.310 nan 0.000 0.526 237 S N 2.199 117.944 115.700 0.074 0.000 2.547 237 S HA -0.060 4.419 4.470 0.016 0.000 0.235 237 S C 1.722 176.458 174.600 0.225 0.000 0.980 237 S CA 0.682 58.987 58.200 0.174 0.000 0.941 237 S CB -0.986 62.309 63.200 0.158 0.000 0.763 237 S HN 0.779 nan 8.310 nan 0.000 0.532 238 I N -0.839 119.841 120.570 0.182 0.000 2.493 238 I HA -0.037 4.143 4.170 0.016 0.000 0.254 238 I C 1.403 177.671 176.117 0.251 0.000 1.160 238 I CA 1.322 62.722 61.300 0.167 0.000 1.445 238 I CB -0.440 37.555 38.000 -0.007 0.000 1.086 238 I HN -0.029 nan 8.210 nan 0.000 0.433 239 D N 1.482 122.044 120.400 0.271 0.000 2.183 239 D HA -0.065 4.585 4.640 0.016 0.000 0.203 239 D C 2.504 178.983 176.300 0.299 0.000 0.969 239 D CA 1.072 55.246 54.000 0.290 0.000 0.842 239 D CB -0.013 41.025 40.800 0.397 0.000 0.957 239 D HN 0.314 nan 8.370 nan 0.000 0.484 240 V N 0.822 120.949 119.914 0.355 0.000 2.358 240 V HA -0.164 3.966 4.120 0.016 0.000 0.246 240 V C 2.161 178.452 176.094 0.329 0.000 1.047 240 V CA 1.054 63.569 62.300 0.360 0.000 1.035 240 V CB -0.393 31.623 31.823 0.322 0.000 0.658 240 V HN 0.394 nan 8.190 nan 0.000 0.452 241 W N 1.121 122.534 121.300 0.187 0.000 2.335 241 W HA -0.212 4.456 4.660 0.014 0.000 0.311 241 W C 2.448 179.090 176.519 0.205 0.000 1.213 241 W CA 2.098 59.551 57.345 0.181 0.000 1.274 241 W CB -0.491 29.056 29.460 0.146 0.000 1.148 241 W HN 0.323 nan 8.180 nan 0.000 0.498 242 S N 1.080 117.030 115.700 0.416 0.000 2.370 242 S HA -0.173 4.307 4.470 0.016 0.000 0.226 242 S C 2.160 176.852 174.600 0.153 0.000 1.033 242 S CA 1.864 60.264 58.200 0.332 0.000 1.011 242 S CB -0.900 62.464 63.200 0.273 0.000 0.852 242 S HN 0.370 nan 8.310 nan 0.000 0.457 243 A N 1.485 124.360 122.820 0.091 0.000 1.940 243 A HA 0.022 4.352 4.320 0.016 0.000 0.219 243 A C 2.335 179.920 177.584 0.001 0.000 1.176 243 A CA 1.793 53.804 52.037 -0.044 0.000 0.631 243 A CB -1.415 17.513 19.000 -0.119 0.000 0.814 243 A HN 0.530 nan 8.150 nan 0.000 0.446 244 G N -1.071 107.748 108.800 0.033 0.000 2.422 244 G HA2 -0.241 3.728 3.960 0.016 0.000 0.218 244 G HA3 -0.241 3.728 3.960 0.016 0.000 0.218 244 G C 1.526 176.360 174.900 -0.110 0.000 1.146 244 G CA 1.289 46.350 45.100 -0.064 0.000 0.769 244 G HN 0.533 nan 8.290 nan 0.000 0.547 245 C N -0.119 119.128 119.300 -0.089 0.000 2.435 245 C HA 0.063 4.533 4.460 0.016 0.000 0.279 245 C C 3.020 178.083 174.990 0.122 0.000 1.321 245 C CA 0.467 59.479 59.018 -0.009 0.000 1.752 245 C CB -0.761 27.076 27.740 0.162 0.000 1.959 245 C HN 0.288 nan 8.230 nan 0.000 0.500 246 V N 0.808 120.807 119.914 0.141 0.000 2.323 246 V HA -0.160 3.969 4.120 0.016 0.000 0.244 246 V C 2.367 178.493 176.094 0.053 0.000 1.041 246 V CA 1.792 64.159 62.300 0.111 0.000 1.025 246 V CB -0.740 31.077 31.823 -0.009 0.000 0.656 246 V HN 0.490 nan 8.190 nan 0.000 0.451 247 L N 1.323 122.549 121.223 0.005 0.000 1.970 247 L HA -0.132 4.218 4.340 0.016 0.000 0.212 247 L C 2.495 179.341 176.870 -0.039 0.000 1.071 247 L CA 2.612 57.437 54.840 -0.025 0.000 0.751 247 L CB -1.200 40.820 42.059 -0.066 0.000 0.889 247 L HN 0.218 nan 8.230 nan 0.000 0.432 248 A N -0.831 121.980 122.820 -0.014 0.000 1.917 248 A HA -0.325 4.005 4.320 0.016 0.000 0.219 248 A C 2.353 180.009 177.584 0.121 0.000 1.182 248 A CA 2.104 54.216 52.037 0.125 0.000 0.633 248 A CB -0.901 18.153 19.000 0.090 0.000 0.819 248 A HN 0.687 nan 8.150 nan 0.000 0.448 249 E N -0.963 119.272 120.200 0.059 0.000 2.110 249 E HA -0.167 4.192 4.350 0.016 0.000 0.193 249 E C 1.723 178.368 176.600 0.075 0.000 0.988 249 E CA 0.946 57.388 56.400 0.070 0.000 0.804 249 E CB -0.109 29.668 29.700 0.129 0.000 0.745 249 E HN 0.387 nan 8.360 nan 0.000 0.458 250 L N 0.596 121.858 121.223 0.065 0.000 2.141 250 L HA -0.099 4.250 4.340 0.016 0.000 0.209 250 L C 2.117 179.002 176.870 0.025 0.000 1.094 250 L CA 1.294 56.165 54.840 0.051 0.000 0.763 250 L CB -0.498 41.599 42.059 0.063 0.000 0.908 250 L HN 0.262 nan 8.230 nan 0.000 0.437 251 L N -2.011 119.218 121.223 0.011 0.000 2.095 251 L HA -0.134 4.216 4.340 0.016 0.000 0.204 251 L C 2.262 179.193 176.870 0.102 0.000 1.080 251 L CA 0.747 55.579 54.840 -0.013 0.000 0.759 251 L CB -0.320 41.614 42.059 -0.209 0.000 0.914 251 L HN 0.186 nan 8.230 nan 0.000 0.439 252 L N -0.773 120.547 121.223 0.161 0.000 2.162 252 L HA 0.085 4.435 4.340 0.016 0.000 0.205 252 L C 1.630 178.540 176.870 0.068 0.000 1.086 252 L CA 0.988 55.908 54.840 0.133 0.000 0.778 252 L CB -0.407 41.703 42.059 0.084 0.000 0.928 252 L HN 0.482 nan 8.230 nan 0.000 0.446 253 G N -0.264 108.571 108.800 0.058 0.000 2.176 253 G HA2 -0.199 3.771 3.960 0.016 0.000 0.232 253 G HA3 -0.199 3.771 3.960 0.016 0.000 0.232 253 G C 0.070 174.991 174.900 0.035 0.000 0.986 253 G CA 0.236 45.365 45.100 0.049 0.000 0.643 253 G HN 0.479 nan 8.290 nan 0.000 0.522 254 Q N -1.469 118.345 119.800 0.023 0.000 2.633 254 Q HA 0.620 4.970 4.340 0.016 0.000 0.289 254 Q C -3.425 172.559 176.000 -0.026 0.000 0.940 254 Q CA -2.162 53.645 55.803 0.006 0.000 0.785 254 Q CB 1.322 30.046 28.738 -0.024 0.000 1.467 254 Q HN 0.086 nan 8.270 nan 0.000 0.401 255 P HA 0.075 nan 4.420 nan 0.000 0.266 255 P C -0.116 177.023 177.300 -0.268 0.000 1.195 255 P CA 0.078 63.086 63.100 -0.153 0.000 0.768 255 P CB 0.592 32.110 31.700 -0.303 0.000 0.838 256 I N 1.656 122.005 120.570 -0.368 0.000 2.716 256 I HA 0.015 4.195 4.170 0.016 0.000 0.259 256 I C -0.019 175.724 176.117 -0.623 0.000 1.172 256 I CA 0.857 61.812 61.300 -0.576 0.000 1.478 256 I CB 0.252 37.751 38.000 -0.835 0.000 1.104 256 I HN 0.126 nan 8.210 nan 0.000 0.439 257 F N 2.956 122.799 119.950 -0.179 0.000 2.530 257 F HA 0.453 4.989 4.527 0.015 0.000 0.318 257 F C -2.214 173.415 175.800 -0.286 0.000 1.356 257 F CA -3.359 54.549 58.000 -0.153 0.000 1.135 257 F CB -0.546 38.455 39.000 0.001 0.000 1.315 257 F HN -0.063 nan 8.300 nan 0.000 0.549 258 P HA 0.540 nan 4.420 nan 0.000 0.274 258 P C 0.034 177.225 177.300 -0.181 0.000 1.256 258 P CA -0.031 62.679 63.100 -0.650 0.000 0.795 258 P CB 1.923 33.268 31.700 -0.592 0.000 1.038 259 G N 0.157 108.942 108.800 -0.024 0.000 2.282 259 G HA2 0.035 4.005 3.960 0.016 0.000 0.274 259 G HA3 0.035 4.005 3.960 0.016 0.000 0.274 259 G C -0.322 174.673 174.900 0.158 0.000 1.718 259 G CA -0.476 44.667 45.100 0.073 0.000 0.927 259 G HN 0.318 nan 8.290 nan 0.000 0.733 260 D N -0.215 120.248 120.400 0.106 0.000 2.289 260 D HA 0.123 4.772 4.640 0.016 0.000 0.207 260 D C 1.808 178.147 176.300 0.065 0.000 0.966 260 D CA 1.612 55.668 54.000 0.093 0.000 0.868 260 D CB 0.521 41.360 40.800 0.064 0.000 0.943 260 D HN 0.703 nan 8.370 nan 0.000 0.514 261 S N -1.867 113.865 115.700 0.053 0.000 2.638 261 S HA 0.584 5.063 4.470 0.016 0.000 0.302 261 S C 1.361 175.981 174.600 0.033 0.000 1.096 261 S CA -0.339 57.883 58.200 0.036 0.000 0.953 261 S CB 1.856 65.070 63.200 0.024 0.000 1.107 261 S HN -0.010 nan 8.310 nan 0.000 0.503 262 G N 0.569 109.379 108.800 0.017 0.000 2.440 262 G HA2 -0.128 3.842 3.960 0.016 0.000 0.218 262 G HA3 -0.128 3.842 3.960 0.016 0.000 0.218 262 G C 1.166 176.066 174.900 -0.000 0.000 1.154 262 G CA 1.025 46.118 45.100 -0.012 0.000 0.767 262 G HN 0.669 nan 8.290 nan 0.000 0.552 263 V N 1.536 121.478 119.914 0.048 0.000 2.332 263 V HA -0.202 3.927 4.120 0.016 0.000 0.248 263 V C 2.565 178.727 176.094 0.114 0.000 1.055 263 V CA 2.222 64.598 62.300 0.127 0.000 1.038 263 V CB -0.415 31.442 31.823 0.057 0.000 0.651 263 V HN 0.329 nan 8.190 nan 0.000 0.450 264 D N -0.449 119.986 120.400 0.058 0.000 2.117 264 D HA -0.190 4.460 4.640 0.016 0.000 0.197 264 D C 2.316 178.636 176.300 0.033 0.000 0.987 264 D CA 1.306 55.334 54.000 0.047 0.000 0.829 264 D CB -0.177 40.644 40.800 0.036 0.000 0.961 264 D HN 0.547 nan 8.370 nan 0.000 0.460 265 Q N -0.142 119.669 119.800 0.018 0.000 2.084 265 Q HA -0.115 4.235 4.340 0.016 0.000 0.202 265 Q C 2.132 178.076 176.000 -0.092 0.000 0.978 265 Q CA 0.604 56.404 55.803 -0.005 0.000 0.844 265 Q CB 0.002 28.742 28.738 0.002 0.000 0.898 265 Q HN 0.132 nan 8.270 nan 0.000 0.426 266 L N -0.164 120.983 121.223 -0.127 0.000 2.083 266 L HA -0.150 4.199 4.340 0.016 0.000 0.209 266 L C 2.168 178.933 176.870 -0.175 0.000 1.083 266 L CA 1.350 56.034 54.840 -0.260 0.000 0.752 266 L CB -0.829 40.987 42.059 -0.406 0.000 0.899 266 L HN 0.096 nan 8.230 nan 0.000 0.433 267 V N -0.556 119.363 119.914 0.008 0.000 2.295 267 V HA -0.233 3.896 4.120 0.016 0.000 0.246 267 V C 2.532 178.632 176.094 0.010 0.000 1.049 267 V CA 1.433 63.774 62.300 0.069 0.000 1.024 267 V CB -0.451 31.443 31.823 0.119 0.000 0.648 267 V HN 0.414 nan 8.190 nan 0.000 0.447 268 E N -0.074 120.131 120.200 0.008 0.000 2.110 268 E HA -0.166 4.194 4.350 0.016 0.000 0.193 268 E C 2.154 178.778 176.600 0.040 0.000 0.988 268 E CA 1.319 57.753 56.400 0.057 0.000 0.804 268 E CB -0.286 29.494 29.700 0.132 0.000 0.745 268 E HN 0.579 nan 8.360 nan 0.000 0.458 269 I N 0.786 121.224 120.570 -0.220 0.000 2.179 269 I HA -0.247 3.933 4.170 0.016 0.000 0.242 269 I C 2.460 178.482 176.117 -0.158 0.000 1.088 269 I CA 0.931 61.901 61.300 -0.549 0.000 1.357 269 I CB -0.237 37.405 38.000 -0.598 0.000 1.051 269 I HN 0.024 nan 8.210 nan 0.000 0.409 270 I N 0.632 121.171 120.570 -0.051 0.000 2.286 270 I HA -0.280 3.899 4.170 0.016 0.000 0.248 270 I C 2.299 178.435 176.117 0.032 0.000 1.115 270 I CA 1.362 62.696 61.300 0.056 0.000 1.392 270 I CB -0.338 37.689 38.000 0.046 0.000 1.065 270 I HN 0.165 nan 8.210 nan 0.000 0.418 271 K N 0.031 120.432 120.400 0.002 0.000 2.360 271 K HA -0.089 4.241 4.320 0.016 0.000 0.201 271 K C 1.787 178.344 176.600 -0.070 0.000 1.046 271 K CA 0.894 57.164 56.287 -0.028 0.000 0.945 271 K CB 0.179 32.646 32.500 -0.055 0.000 0.750 271 K HN 0.248 nan 8.250 nan 0.000 0.464 272 V N 0.363 120.231 119.914 -0.077 0.000 2.806 272 V HA -0.040 4.090 4.120 0.016 0.000 0.239 272 V C 1.779 177.709 176.094 -0.274 0.000 1.113 272 V CA 0.653 62.827 62.300 -0.211 0.000 1.137 272 V CB 0.019 31.708 31.823 -0.223 0.000 0.865 272 V HN 0.177 nan 8.190 nan 0.000 0.482 273 L N 0.347 121.474 121.223 -0.159 0.000 2.418 273 L HA 0.417 4.766 4.340 0.016 0.000 0.218 273 L C 1.140 178.056 176.870 0.076 0.000 1.125 273 L CA 0.933 55.712 54.840 -0.103 0.000 0.835 273 L CB -0.633 41.281 42.059 -0.242 0.000 0.953 273 L HN 0.567 nan 8.230 nan 0.000 0.454 274 G N 0.110 108.969 108.800 0.099 0.000 2.699 274 G HA2 -0.198 3.772 3.960 0.016 0.000 0.686 274 G HA3 -0.198 3.772 3.960 0.016 0.000 0.686 274 G C -0.237 174.792 174.900 0.215 0.000 1.301 274 G CA -0.700 44.480 45.100 0.133 0.000 0.816 274 G HN -0.028 nan 8.290 nan 0.000 0.595 275 T N 3.312 117.951 114.554 0.141 0.000 2.928 275 T HA 0.441 4.801 4.350 0.016 0.000 0.305 275 T C -1.788 172.895 174.700 -0.028 0.000 1.035 275 T CA 0.290 62.455 62.100 0.107 0.000 1.145 275 T CB 0.814 69.759 68.868 0.128 0.000 0.963 275 T HN 0.561 nan 8.240 nan 0.000 0.545 276 P HA 0.163 nan 4.420 nan 0.000 0.271 276 P C 0.374 177.469 177.300 -0.343 0.000 1.216 276 P CA -0.436 62.269 63.100 -0.658 0.000 0.776 276 P CB 0.199 31.285 31.700 -1.024 0.000 0.881 277 T N -0.307 114.104 114.554 -0.238 0.000 2.813 277 T HA 0.180 4.539 4.350 0.016 0.000 0.297 277 T C 1.324 175.886 174.700 -0.230 0.000 1.036 277 T CA -0.460 61.548 62.100 -0.154 0.000 1.044 277 T CB 0.727 69.546 68.868 -0.081 0.000 0.993 277 T HN 0.298 nan 8.240 nan 0.000 0.535 278 R N 0.299 120.692 120.500 -0.178 0.000 2.091 278 R HA -0.147 4.203 4.340 0.016 0.000 0.238 278 R C 2.475 178.656 176.300 -0.199 0.000 1.136 278 R CA 1.805 57.782 56.100 -0.204 0.000 0.959 278 R CB -0.351 29.872 30.300 -0.128 0.000 0.856 278 R HN 0.929 nan 8.270 nan 0.000 0.437 279 E N 0.642 120.759 120.200 -0.138 0.000 2.118 279 E HA -0.271 4.089 4.350 0.016 0.000 0.195 279 E C 1.672 178.195 176.600 -0.128 0.000 0.992 279 E CA 1.592 57.927 56.400 -0.108 0.000 0.804 279 E CB -0.023 29.638 29.700 -0.064 0.000 0.741 279 E HN 0.524 nan 8.360 nan 0.000 0.458 280 Q N 0.124 119.831 119.800 -0.155 0.000 2.079 280 Q HA -0.088 4.261 4.340 0.016 0.000 0.200 280 Q C 2.507 178.353 176.000 -0.256 0.000 0.974 280 Q CA 1.550 57.258 55.803 -0.159 0.000 0.840 280 Q CB -0.088 28.539 28.738 -0.186 0.000 0.898 280 Q HN 0.385 nan 8.270 nan 0.000 0.430 281 I N 0.399 120.729 120.570 -0.399 0.000 2.208 281 I HA -0.316 3.864 4.170 0.016 0.000 0.245 281 I C 2.605 178.486 176.117 -0.394 0.000 1.097 281 I CA 1.217 62.189 61.300 -0.548 0.000 1.363 281 I CB -0.265 37.295 38.000 -0.733 0.000 1.051 281 I HN 0.153 nan 8.210 nan 0.000 0.413 282 R N 1.150 121.487 120.500 -0.272 0.000 2.081 282 R HA -0.181 4.169 4.340 0.016 0.000 0.235 282 R C 2.158 178.379 176.300 -0.133 0.000 1.131 282 R CA 1.444 57.433 56.100 -0.184 0.000 0.960 282 R CB -0.123 30.097 30.300 -0.133 0.000 0.856 282 R HN 0.280 nan 8.270 nan 0.000 0.436 283 E N 0.538 120.673 120.200 -0.108 0.000 2.160 283 E HA -0.177 4.183 4.350 0.016 0.000 0.195 283 E C 0.942 177.519 176.600 -0.039 0.000 0.991 283 E CA 1.083 57.452 56.400 -0.052 0.000 0.810 283 E CB -0.137 29.551 29.700 -0.021 0.000 0.742 283 E HN 0.478 nan 8.360 nan 0.000 0.466 292 K N 5.976 126.210 120.400 -0.277 0.000 2.502 292 K HA 0.338 4.667 4.320 0.016 0.000 0.244 292 K C -1.192 174.979 176.600 -0.714 0.000 1.249 292 K CA 0.114 56.177 56.287 -0.373 0.000 1.193 292 K CB -0.515 31.777 32.500 -0.346 0.000 1.674 292 K HN 0.352 nan 8.250 nan 0.000 0.302 293 F N 0.710 120.393 119.950 -0.444 0.000 2.563 293 F HA 0.343 4.880 4.527 0.016 0.000 0.316 293 F C -1.714 174.025 175.800 -0.101 0.000 1.076 293 F CA -2.424 55.359 58.000 -0.362 0.000 0.921 293 F CB 1.512 40.127 39.000 -0.643 0.000 1.209 293 F HN 0.118 nan 8.300 nan 0.000 0.462 294 P HA 0.012 nan 4.420 nan 0.000 0.265 294 P C -1.292 176.093 177.300 0.141 0.000 1.187 294 P CA -0.039 63.126 63.100 0.108 0.000 0.766 294 P CB 0.394 32.155 31.700 0.102 0.000 0.820 295 Q N 2.183 122.042 119.800 0.098 0.000 2.441 295 Q HA 0.375 4.724 4.340 0.016 0.000 0.234 295 Q C -0.364 175.682 176.000 0.076 0.000 1.078 295 Q CA -0.066 55.794 55.803 0.095 0.000 0.907 295 Q CB 0.264 29.046 28.738 0.072 0.000 1.269 295 Q HN 0.443 nan 8.270 nan 0.000 0.502 296 I N 2.031 122.652 120.570 0.086 0.000 2.530 296 I HA 0.337 4.517 4.170 0.016 0.000 0.297 296 I C -0.071 176.086 176.117 0.066 0.000 1.011 296 I CA -0.959 60.383 61.300 0.069 0.000 1.107 296 I CB 1.894 39.936 38.000 0.070 0.000 1.285 296 I HN 0.268 nan 8.210 nan 0.000 0.436 297 K N 3.433 123.865 120.400 0.053 0.000 2.185 297 K HA 0.534 4.863 4.320 0.016 0.000 0.271 297 K C 0.013 176.639 176.600 0.043 0.000 1.013 297 K CA -0.501 55.814 56.287 0.046 0.000 0.943 297 K CB 1.152 33.671 32.500 0.032 0.000 0.998 297 K HN 0.702 nan 8.250 nan 0.000 0.468 298 A N 1.837 124.677 122.820 0.033 0.000 2.507 298 A HA -0.045 4.285 4.320 0.016 0.000 0.235 298 A C -0.483 177.090 177.584 -0.018 0.000 1.070 298 A CA 0.190 52.227 52.037 -0.000 0.000 0.768 298 A CB -0.084 18.911 19.000 -0.008 0.000 1.011 298 A HN 0.782 nan 8.150 nan 0.000 0.502 299 H N 1.582 120.546 119.070 -0.176 0.000 2.517 299 H HA 0.466 5.032 4.556 0.016 0.000 0.317 299 H C -2.446 172.756 175.328 -0.211 0.000 1.080 299 H CA -1.742 54.200 56.048 -0.177 0.000 1.301 299 H CB 0.700 30.336 29.762 -0.211 0.000 1.425 299 H HN 0.357 nan 8.280 nan 0.000 0.471 300 P HA -0.143 nan 4.420 nan 0.000 0.255 300 P C 0.144 177.403 177.300 -0.069 0.000 1.173 300 P CA 0.538 63.515 63.100 -0.206 0.000 0.780 300 P CB 0.037 31.594 31.700 -0.238 0.000 0.758 301 W N 2.428 123.727 121.300 -0.001 0.000 2.308 301 W HA -0.244 4.426 4.660 0.016 0.000 0.301 301 W C 2.191 178.766 176.519 0.094 0.000 1.220 301 W CA 1.610 58.987 57.345 0.052 0.000 1.240 301 W CB -0.904 28.610 29.460 0.091 0.000 1.142 301 W HN 0.280 nan 8.180 nan 0.000 0.521 302 T N -0.578 114.157 114.554 0.303 0.000 2.833 302 T HA -0.231 4.128 4.350 0.016 0.000 0.269 302 T C 1.565 176.366 174.700 0.169 0.000 1.054 302 T CA 1.487 63.722 62.100 0.226 0.000 1.135 302 T CB -0.218 68.726 68.868 0.128 0.000 0.869 302 T HN 0.121 nan 8.240 nan 0.000 0.466 303 K N 0.687 121.134 120.400 0.078 0.000 2.426 303 K HA 0.135 4.464 4.320 0.016 0.000 0.193 303 K C 1.773 178.449 176.600 0.127 0.000 1.028 303 K CA 0.104 56.431 56.287 0.066 0.000 1.047 303 K CB 0.117 32.580 32.500 -0.061 0.000 0.821 303 K HN 0.108 nan 8.250 nan 0.000 0.513 304 V N 0.994 120.948 119.914 0.066 0.000 2.488 304 V HA -0.055 4.075 4.120 0.016 0.000 0.246 304 V C 0.711 176.611 176.094 -0.322 0.000 1.046 304 V CA 1.155 63.340 62.300 -0.190 0.000 1.053 304 V CB -0.260 31.278 31.823 -0.475 0.000 0.679 304 V HN 0.079 nan 8.190 nan 0.000 0.458 305 F N -0.454 119.564 119.950 0.113 0.000 2.408 305 F HA 0.519 5.055 4.527 0.016 0.000 0.325 305 F C 0.993 176.818 175.800 0.040 0.000 1.082 305 F CA -1.120 56.916 58.000 0.060 0.000 1.032 305 F CB 0.311 39.339 39.000 0.046 0.000 1.259 305 F HN -0.165 nan 8.300 nan 0.000 0.503 306 R N 0.790 121.430 120.500 0.232 0.000 2.784 306 R HA 0.215 4.565 4.340 0.016 0.000 0.266 306 R C -2.420 173.947 176.300 0.113 0.000 1.044 306 R CA -1.310 54.867 56.100 0.128 0.000 1.151 306 R CB -0.354 30.004 30.300 0.095 0.000 1.037 306 R HN 0.243 nan 8.270 nan 0.000 0.478 307 P HA 0.179 nan 4.420 nan 0.000 0.278 307 P C -0.364 176.964 177.300 0.047 0.000 1.238 307 P CA -0.155 62.981 63.100 0.061 0.000 0.794 307 P CB 0.938 32.666 31.700 0.046 0.000 0.955 308 R N -1.617 118.904 120.500 0.036 0.000 2.759 308 R HA -0.073 4.277 4.340 0.016 0.000 0.405 308 R C -0.115 176.190 176.300 0.009 0.000 0.359 308 R CA 0.712 56.825 56.100 0.022 0.000 1.422 308 R CB -3.075 27.238 30.300 0.022 0.000 1.910 308 R HN 0.471 nan 8.270 nan 0.000 0.263 309 T N 5.047 119.607 114.554 0.010 0.000 2.871 309 T HA 0.195 4.555 4.350 0.016 0.000 0.296 309 T C -2.312 172.349 174.700 -0.066 0.000 0.998 309 T CA -0.273 61.800 62.100 -0.044 0.000 1.162 309 T CB 0.753 69.585 68.868 -0.060 0.000 0.947 309 T HN -0.022 nan 8.240 nan 0.000 0.536 310 P HA 0.076 nan 4.420 nan 0.000 0.262 310 P C -1.851 175.391 177.300 -0.098 0.000 1.182 310 P CA -1.140 61.934 63.100 -0.042 0.000 0.761 310 P CB 0.226 31.950 31.700 0.040 0.000 0.795 311 P HA -0.210 nan 4.420 nan 0.000 0.216 311 P C 1.077 178.327 177.300 -0.083 0.000 1.153 311 P CA 1.533 64.602 63.100 -0.053 0.000 0.858 311 P CB 0.061 31.753 31.700 -0.014 0.000 0.789 312 E N -0.444 119.738 120.200 -0.030 0.000 2.110 312 E HA -0.136 4.224 4.350 0.016 0.000 0.193 312 E C 2.098 178.556 176.600 -0.235 0.000 0.988 312 E CA 1.454 57.871 56.400 0.028 0.000 0.804 312 E CB -1.144 28.665 29.700 0.181 0.000 0.745 312 E HN 0.168 nan 8.360 nan 0.000 0.458 313 A N 0.781 123.297 122.820 -0.505 0.000 1.877 313 A HA -0.168 4.162 4.320 0.016 0.000 0.216 313 A C 2.265 179.344 177.584 -0.841 0.000 1.186 313 A CA 1.311 52.653 52.037 -1.158 0.000 0.620 313 A CB -0.689 17.681 19.000 -1.050 0.000 0.822 313 A HN 0.200 nan 8.150 nan 0.000 0.443 314 I N -0.217 119.994 120.570 -0.598 0.000 2.226 314 I HA -0.294 3.886 4.170 0.016 0.000 0.245 314 I C 2.971 178.804 176.117 -0.474 0.000 1.100 314 I CA 1.067 62.068 61.300 -0.498 0.000 1.374 314 I CB -0.363 37.531 38.000 -0.176 0.000 1.057 314 I HN 0.370 nan 8.210 nan 0.000 0.413 315 A N 0.756 123.382 122.820 -0.323 0.000 1.902 315 A HA -0.195 4.135 4.320 0.016 0.000 0.217 315 A C 2.395 179.769 177.584 -0.351 0.000 1.181 315 A CA 1.343 53.243 52.037 -0.228 0.000 0.623 315 A CB -0.840 18.149 19.000 -0.018 0.000 0.818 315 A HN 0.423 nan 8.150 nan 0.000 0.443 316 L N -0.634 120.241 121.223 -0.580 0.000 2.012 316 L HA -0.266 4.083 4.340 0.016 0.000 0.210 316 L C 2.706 179.245 176.870 -0.552 0.000 1.073 316 L CA 1.973 56.325 54.840 -0.814 0.000 0.748 316 L CB -0.509 40.974 42.059 -0.960 0.000 0.891 316 L HN 0.542 nan 8.230 nan 0.000 0.431 317 C N -0.286 118.642 119.300 -0.619 0.000 2.398 317 C HA -0.218 4.252 4.460 0.016 0.000 0.276 317 C C 3.299 177.871 174.990 -0.697 0.000 1.222 317 C CA 1.488 60.131 59.018 -0.626 0.000 1.746 317 C CB -0.939 26.338 27.740 -0.772 0.000 2.039 317 C HN 0.796 nan 8.230 nan 0.000 0.470 318 S N 0.385 115.539 115.700 -0.910 0.000 2.442 318 S HA -0.125 4.355 4.470 0.016 0.000 0.236 318 S C 1.682 176.151 174.600 -0.218 0.000 1.007 318 S CA 1.114 58.898 58.200 -0.694 0.000 0.965 318 S CB -0.376 62.435 63.200 -0.648 0.000 0.773 318 S HN 0.590 nan 8.310 nan 0.000 0.504 319 R N -0.156 120.217 120.500 -0.212 0.000 2.300 319 R HA 0.364 4.713 4.340 0.016 0.000 0.199 319 R C 1.127 177.399 176.300 -0.048 0.000 0.920 319 R CA 0.063 56.115 56.100 -0.080 0.000 1.046 319 R CB -0.577 29.686 30.300 -0.062 0.000 0.984 319 R HN 0.379 nan 8.270 nan 0.000 0.493 320 L N -0.114 121.051 121.223 -0.096 0.000 2.262 320 L HA 0.188 4.538 4.340 0.016 0.000 0.197 320 L C 1.096 177.963 176.870 -0.005 0.000 1.073 320 L CA 1.079 55.903 54.840 -0.027 0.000 0.800 320 L CB -0.495 41.537 42.059 -0.044 0.000 0.987 320 L HN -0.027 nan 8.230 nan 0.000 0.470 321 L N 1.559 122.712 121.223 -0.118 0.000 2.423 321 L HA 0.157 4.506 4.340 0.016 0.000 0.249 321 L C -0.138 176.824 176.870 0.154 0.000 1.276 321 L CA -0.034 54.673 54.840 -0.223 0.000 1.199 321 L CB -0.445 41.466 42.059 -0.246 0.000 1.407 321 L HN 0.161 nan 8.230 nan 0.000 0.410 322 E N 0.152 120.539 120.200 0.311 0.000 2.195 322 E HA 0.150 4.510 4.350 0.016 0.000 0.271 322 E C 0.091 176.907 176.600 0.360 0.000 0.923 322 E CA -0.618 55.950 56.400 0.280 0.000 0.790 322 E CB 1.880 31.710 29.700 0.217 0.000 1.155 322 E HN 0.261 nan 8.360 nan 0.000 0.402 323 Y N 1.249 121.721 120.300 0.288 0.000 2.097 323 Y HA -0.155 4.404 4.550 0.015 0.000 0.282 323 Y C 1.397 177.355 175.900 0.097 0.000 1.152 323 Y CA 0.941 59.130 58.100 0.148 0.000 1.136 323 Y CB 0.207 38.713 38.460 0.077 0.000 0.975 323 Y HN 0.265 nan 8.280 nan 0.000 0.498 324 T N 2.933 117.651 114.554 0.273 0.000 2.751 324 T HA 0.017 4.377 4.350 0.016 0.000 0.290 324 T C -1.804 172.990 174.700 0.157 0.000 0.919 324 T CA -1.036 61.162 62.100 0.163 0.000 1.136 324 T CB 0.883 69.825 68.868 0.124 0.000 0.875 324 T HN 0.088 nan 8.240 nan 0.000 0.532 325 P HA -0.169 nan 4.420 nan 0.000 0.216 325 P C 1.881 179.254 177.300 0.122 0.000 1.154 325 P CA 1.223 64.404 63.100 0.135 0.000 0.865 325 P CB -0.109 31.656 31.700 0.107 0.000 0.789 326 T N -3.750 110.860 114.554 0.093 0.000 3.035 326 T HA 0.080 4.439 4.350 0.016 0.000 0.268 326 T C 1.725 176.474 174.700 0.081 0.000 1.109 326 T CA 0.905 63.051 62.100 0.077 0.000 1.119 326 T CB -0.854 68.046 68.868 0.054 0.000 0.900 326 T HN 0.014 nan 8.240 nan 0.000 0.503 327 A N 1.161 124.039 122.820 0.097 0.000 2.169 327 A HA 0.292 4.621 4.320 0.016 0.000 0.212 327 A C 1.374 179.017 177.584 0.099 0.000 1.153 327 A CA -0.351 51.742 52.037 0.094 0.000 0.756 327 A CB -0.265 18.799 19.000 0.106 0.000 0.813 327 A HN 0.505 nan 8.150 nan 0.000 0.471 328 R N -0.245 120.328 120.500 0.121 0.000 2.641 328 R HA 0.420 4.770 4.340 0.016 0.000 0.269 328 R C -0.388 175.962 176.300 0.083 0.000 1.074 328 R CA -0.411 55.761 56.100 0.120 0.000 1.133 328 R CB 0.383 30.788 30.300 0.175 0.000 1.029 328 R HN 0.321 nan 8.270 nan 0.000 0.488 329 L N 1.322 122.573 121.223 0.048 0.000 2.482 329 L HA 0.052 4.402 4.340 0.016 0.000 0.273 329 L C 1.064 177.951 176.870 0.029 0.000 1.228 329 L CA 0.052 54.900 54.840 0.013 0.000 0.827 329 L CB 0.200 42.227 42.059 -0.054 0.000 1.099 329 L HN 0.765 nan 8.230 nan 0.000 0.494 330 T N -1.775 112.792 114.554 0.023 0.000 2.874 330 T HA 0.246 4.606 4.350 0.016 0.000 0.281 330 T C -1.784 172.915 174.700 -0.002 0.000 0.994 330 T CA -1.727 60.410 62.100 0.061 0.000 1.015 330 T CB 1.251 70.155 68.868 0.060 0.000 1.028 330 T HN 0.412 nan 8.240 nan 0.000 0.523 331 P HA -0.061 nan 4.420 nan 0.000 0.217 331 P C 1.694 178.949 177.300 -0.074 0.000 1.150 331 P CA 0.400 63.500 63.100 -0.001 0.000 0.832 331 P CB -0.018 31.752 31.700 0.116 0.000 0.787 332 L N 0.549 121.768 121.223 -0.008 0.000 2.046 332 L HA -0.124 4.225 4.340 0.016 0.000 0.208 332 L C 2.306 179.153 176.870 -0.037 0.000 1.077 332 L CA 1.896 56.731 54.840 -0.008 0.000 0.747 332 L CB -1.253 40.809 42.059 0.006 0.000 0.896 332 L HN -0.102 nan 8.230 nan 0.000 0.432 333 E N -0.819 119.358 120.200 -0.038 0.000 2.153 333 E HA -0.198 4.162 4.350 0.016 0.000 0.194 333 E C 2.166 178.752 176.600 -0.024 0.000 0.988 333 E CA 0.974 57.362 56.400 -0.020 0.000 0.811 333 E CB -0.255 29.440 29.700 -0.009 0.000 0.746 333 E HN 0.632 nan 8.360 nan 0.000 0.466 334 A N 0.749 123.461 122.820 -0.180 0.000 1.898 334 A HA -0.187 4.142 4.320 0.016 0.000 0.216 334 A C 2.384 179.985 177.584 0.029 0.000 1.181 334 A CA 1.087 52.936 52.037 -0.314 0.000 0.620 334 A CB -0.849 17.367 19.000 -1.307 0.000 0.819 334 A HN 0.372 nan 8.150 nan 0.000 0.442 335 C N -0.861 118.398 119.300 -0.069 0.000 2.411 335 C HA 0.014 4.484 4.460 0.016 0.000 0.279 335 C C 3.020 178.204 174.990 0.324 0.000 1.288 335 C CA 0.911 59.934 59.018 0.008 0.000 1.764 335 C CB -1.333 26.339 27.740 -0.113 0.000 1.974 335 C HN 0.675 nan 8.230 nan 0.000 0.498 336 A N -1.497 121.459 122.820 0.227 0.000 2.251 336 A HA 0.042 4.372 4.320 0.016 0.000 0.209 336 A C 0.934 178.662 177.584 0.239 0.000 1.187 336 A CA 0.135 52.296 52.037 0.207 0.000 0.823 336 A CB -0.710 18.337 19.000 0.077 0.000 0.846 336 A HN 0.773 nan 8.150 nan 0.000 0.486 337 H N 1.014 120.232 119.070 0.247 0.000 2.929 337 H HA 0.039 4.605 4.556 0.016 0.000 0.358 337 H C 1.648 177.072 175.328 0.161 0.000 1.111 337 H CA 0.990 57.138 56.048 0.167 0.000 1.409 337 H CB 1.029 30.871 29.762 0.134 0.000 1.373 337 H HN 0.379 nan 8.280 nan 0.000 0.610 338 S N 4.063 119.608 115.700 -0.257 0.000 2.442 338 S HA -0.202 4.278 4.470 0.016 0.000 0.236 338 S C 2.018 176.682 174.600 0.107 0.000 1.007 338 S CA 0.851 59.016 58.200 -0.057 0.000 0.965 338 S CB -0.512 62.596 63.200 -0.153 0.000 0.773 338 S HN 0.641 nan 8.310 nan 0.000 0.504 339 F N 2.248 122.262 119.950 0.107 0.000 2.250 339 F HA 0.046 4.582 4.527 0.015 0.000 0.301 339 F C 1.020 176.647 175.800 -0.289 0.000 1.077 339 F CA 0.464 58.354 58.000 -0.184 0.000 1.348 339 F CB -0.541 38.183 39.000 -0.459 0.000 1.040 339 F HN 0.204 nan 8.300 nan 0.000 0.509 340 F N 0.056 120.028 119.950 0.037 0.000 2.732 340 F HA 0.111 4.648 4.527 0.017 0.000 0.303 340 F C 1.783 177.533 175.800 -0.084 0.000 1.110 340 F CA -0.210 57.727 58.000 -0.105 0.000 1.355 340 F CB -0.848 38.231 39.000 0.132 0.000 1.081 340 F HN -0.132 nan 8.300 nan 0.000 0.565 341 D N 0.738 121.178 120.400 0.066 0.000 2.158 341 D HA -0.246 4.403 4.640 0.016 0.000 0.197 341 D C 2.165 178.467 176.300 0.004 0.000 0.995 341 D CA 1.323 55.348 54.000 0.042 0.000 0.846 341 D CB -0.214 40.593 40.800 0.012 0.000 0.941 341 D HN 0.440 nan 8.370 nan 0.000 0.456 342 E N 0.403 120.569 120.200 -0.056 0.000 2.118 342 E HA -0.152 4.208 4.350 0.016 0.000 0.195 342 E C 2.121 178.691 176.600 -0.050 0.000 0.992 342 E CA 0.557 56.914 56.400 -0.072 0.000 0.804 342 E CB -0.107 29.516 29.700 -0.130 0.000 0.741 342 E HN 0.265 nan 8.360 nan 0.000 0.458 343 L N 0.036 121.225 121.223 -0.057 0.000 2.265 343 L HA -0.100 4.249 4.340 0.016 0.000 0.215 343 L C 2.338 179.283 176.870 0.124 0.000 1.117 343 L CA 0.907 55.708 54.840 -0.064 0.000 0.782 343 L CB -0.258 41.656 42.059 -0.242 0.000 0.914 343 L HN 0.059 nan 8.230 nan 0.000 0.441 344 R N -0.481 120.113 120.500 0.156 0.000 2.310 344 R HA 0.026 4.376 4.340 0.016 0.000 0.202 344 R C 0.301 176.714 176.300 0.190 0.000 0.933 344 R CA -0.169 56.070 56.100 0.233 0.000 1.054 344 R CB -0.043 30.327 30.300 0.115 0.000 0.985 344 R HN 0.178 nan 8.270 nan 0.000 0.489 345 D N 1.053 121.507 120.400 0.089 0.000 2.348 345 D HA 0.042 4.692 4.640 0.016 0.000 0.253 345 D C -1.722 174.514 176.300 -0.106 0.000 1.161 345 D CA -2.116 51.882 54.000 -0.004 0.000 0.876 345 D CB 1.695 42.473 40.800 -0.036 0.000 1.160 345 D HN -0.133 nan 8.370 nan 0.000 0.459 346 P HA -0.121 nan 4.420 nan 0.000 0.218 346 P C 0.450 177.563 177.300 -0.312 0.000 1.146 346 P CA 1.046 63.739 63.100 -0.680 0.000 0.820 346 P CB 0.274 31.667 31.700 -0.511 0.000 0.778 347 N N -1.378 117.217 118.700 -0.175 0.000 2.230 347 N HA 0.040 4.789 4.740 0.016 0.000 0.202 347 N C 0.273 175.735 175.510 -0.081 0.000 1.119 347 N CA -0.049 52.935 53.050 -0.111 0.000 0.851 347 N CB 0.326 38.760 38.487 -0.088 0.000 0.990 347 N HN 0.073 nan 8.380 nan 0.000 0.497 348 V N 1.549 121.419 119.914 -0.073 0.000 2.872 348 V HA 0.072 4.202 4.120 0.016 0.000 0.307 348 V C -0.135 175.923 176.094 -0.060 0.000 1.072 348 V CA 0.394 62.653 62.300 -0.067 0.000 1.148 348 V CB 0.581 32.367 31.823 -0.061 0.000 0.954 348 V HN 0.068 nan 8.190 nan 0.000 0.490 349 K N 5.202 125.559 120.400 -0.072 0.000 2.536 349 K HA 0.481 4.810 4.320 0.016 0.000 0.269 349 K C -1.184 175.366 176.600 -0.084 0.000 0.965 349 K CA -0.777 55.474 56.287 -0.060 0.000 0.860 349 K CB 2.129 34.602 32.500 -0.045 0.000 1.423 349 K HN 0.588 nan 8.250 nan 0.000 0.438 350 L N 1.721 122.906 121.223 -0.064 0.000 2.472 350 L HA 0.143 4.492 4.340 0.016 0.000 0.260 350 L C -1.361 175.476 176.870 -0.056 0.000 1.209 350 L CA -1.523 53.272 54.840 -0.076 0.000 0.817 350 L CB 0.129 42.191 42.059 0.003 0.000 1.106 350 L HN 0.348 nan 8.230 nan 0.000 0.479 351 P HA -0.116 nan 4.420 nan 0.000 0.220 351 P C 0.611 177.936 177.300 0.041 0.000 1.148 351 P CA 0.942 64.039 63.100 -0.005 0.000 0.803 351 P CB -0.001 31.725 31.700 0.044 0.000 0.782 352 N N -1.187 117.553 118.700 0.067 0.000 2.449 352 N HA 0.051 4.801 4.740 0.016 0.000 0.191 352 N C 1.264 176.792 175.510 0.030 0.000 1.161 352 N CA 0.900 53.983 53.050 0.056 0.000 0.863 352 N CB -1.027 37.501 38.487 0.069 0.000 0.980 352 N HN 0.168 nan 8.380 nan 0.000 0.458 353 G N -0.415 108.394 108.800 0.015 0.000 2.217 353 G HA2 -0.322 3.648 3.960 0.016 0.000 0.246 353 G HA3 -0.322 3.648 3.960 0.016 0.000 0.246 353 G C 0.213 175.115 174.900 0.003 0.000 0.990 353 G CA 0.097 45.200 45.100 0.004 0.000 0.627 353 G HN 0.483 nan 8.290 nan 0.000 0.522 354 R N 0.886 121.392 120.500 0.011 0.000 2.726 354 R HA 0.399 4.749 4.340 0.016 0.000 0.272 354 R C -0.133 176.167 176.300 0.001 0.000 1.097 354 R CA -0.275 55.831 56.100 0.010 0.000 1.198 354 R CB 0.336 30.648 30.300 0.020 0.000 1.114 354 R HN 0.258 nan 8.270 nan 0.000 0.550 355 D N 0.905 121.306 120.400 0.002 0.000 2.358 355 D HA 0.043 4.693 4.640 0.016 0.000 0.244 355 D C 0.175 176.470 176.300 -0.007 0.000 1.163 355 D CA 0.137 54.136 54.000 -0.001 0.000 0.945 355 D CB 0.851 41.656 40.800 0.009 0.000 1.152 355 D HN 0.479 nan 8.370 nan 0.000 0.451 356 T N -1.138 113.405 114.554 -0.018 0.000 2.856 356 T HA 0.299 4.658 4.350 0.016 0.000 0.306 356 T C -1.953 172.720 174.700 -0.045 0.000 1.062 356 T CA -1.166 60.909 62.100 -0.042 0.000 1.083 356 T CB 0.723 69.547 68.868 -0.074 0.000 0.984 356 T HN 0.194 nan 8.240 nan 0.000 0.542 357 P HA 0.354 nan 4.420 nan 0.000 0.289 357 P C -0.380 176.849 177.300 -0.118 0.000 1.299 357 P CA -0.669 62.396 63.100 -0.059 0.000 0.766 357 P CB 0.170 31.850 31.700 -0.034 0.000 1.226 358 A N 0.308 123.056 122.820 -0.120 0.000 2.567 358 A HA 0.149 4.479 4.320 0.016 0.000 0.240 358 A C 0.926 178.344 177.584 -0.277 0.000 1.053 358 A CA 0.405 52.339 52.037 -0.171 0.000 0.755 358 A CB -1.021 17.887 19.000 -0.153 0.000 0.978 358 A HN 0.568 nan 8.150 nan 0.000 0.507 359 L N 0.843 121.776 121.223 -0.483 0.000 3.227 359 L HA 0.222 4.572 4.340 0.016 0.000 0.287 359 L C 0.449 176.945 176.870 -0.624 0.000 1.161 359 L CA 0.331 54.774 54.840 -0.663 0.000 1.048 359 L CB 0.305 41.635 42.059 -1.215 0.000 1.541 359 L HN 0.810 nan 8.230 nan 0.000 0.590 360 F N -0.320 119.641 119.950 0.019 0.000 2.706 360 F HA 0.169 4.706 4.527 0.015 0.000 0.313 360 F C 1.109 176.963 175.800 0.090 0.000 1.096 360 F CA -0.676 57.409 58.000 0.142 0.000 1.219 360 F CB 0.217 39.287 39.000 0.115 0.000 1.051 360 F HN 0.083 nan 8.300 nan 0.000 0.568 361 N N 1.542 120.239 118.700 -0.006 0.000 3.210 361 N HA -0.053 4.697 4.740 0.016 0.000 0.314 361 N C -0.652 174.815 175.510 -0.071 0.000 1.291 361 N CA 0.040 53.079 53.050 -0.019 0.000 1.202 361 N CB -1.095 37.336 38.487 -0.093 0.000 1.475 361 N HN 0.077 nan 8.380 nan 0.000 0.554 362 F N 0.770 120.766 119.950 0.077 0.000 2.459 362 F HA 0.193 4.728 4.527 0.013 0.000 0.346 362 F C 1.758 177.598 175.800 0.067 0.000 1.128 362 F CA -0.217 57.831 58.000 0.080 0.000 1.268 362 F CB 0.776 39.836 39.000 0.098 0.000 1.161 362 F HN 0.126 nan 8.300 nan 0.000 0.583 363 T N -2.064 112.652 114.554 0.271 0.000 2.949 363 T HA 0.267 4.626 4.350 0.016 0.000 0.287 363 T C 0.911 175.720 174.700 0.181 0.000 1.034 363 T CA -0.653 61.559 62.100 0.188 0.000 1.018 363 T CB 1.413 70.383 68.868 0.170 0.000 1.135 363 T HN 0.519 nan 8.240 nan 0.000 0.532 364 T N 0.542 115.167 114.554 0.118 0.000 2.746 364 T HA -0.140 4.219 4.350 0.016 0.000 0.267 364 T C 1.957 176.692 174.700 0.058 0.000 1.039 364 T CA 1.812 63.957 62.100 0.076 0.000 1.142 364 T CB -0.445 68.454 68.868 0.051 0.000 0.866 364 T HN 0.734 nan 8.240 nan 0.000 0.444 365 Q N 1.563 121.401 119.800 0.062 0.000 2.030 365 Q HA -0.143 4.207 4.340 0.016 0.000 0.204 365 Q C 2.098 178.090 176.000 -0.014 0.000 0.986 365 Q CA 2.013 57.800 55.803 -0.027 0.000 0.843 365 Q CB -0.407 28.323 28.738 -0.013 0.000 0.904 365 Q HN 0.632 nan 8.270 nan 0.000 0.420 366 E N -0.879 119.416 120.200 0.158 0.000 2.153 366 E HA -0.137 4.223 4.350 0.016 0.000 0.194 366 E C 1.442 178.153 176.600 0.185 0.000 0.988 366 E CA 1.054 57.603 56.400 0.248 0.000 0.811 366 E CB -0.016 29.945 29.700 0.436 0.000 0.746 366 E HN 0.455 nan 8.360 nan 0.000 0.466 367 L N 0.269 121.571 121.223 0.132 0.000 2.585 367 L HA 0.036 4.386 4.340 0.016 0.000 0.226 367 L C 2.269 179.142 176.870 0.004 0.000 1.113 367 L CA 0.354 55.220 54.840 0.043 0.000 0.876 367 L CB 0.090 42.152 42.059 0.005 0.000 1.072 367 L HN 0.115 nan 8.230 nan 0.000 0.468 368 S N -0.302 115.396 115.700 -0.004 0.000 2.423 368 S HA -0.253 4.226 4.470 0.016 0.000 0.238 368 S C 2.097 176.683 174.600 -0.023 0.000 1.028 368 S CA 1.575 59.759 58.200 -0.026 0.000 1.000 368 S CB -0.664 62.501 63.200 -0.059 0.000 0.797 368 S HN 0.566 nan 8.310 nan 0.000 0.487 369 S N 1.062 116.753 115.700 -0.015 0.000 2.555 369 S HA 0.077 4.556 4.470 0.016 0.000 0.230 369 S C 0.559 175.155 174.600 -0.007 0.000 0.978 369 S CA 0.414 58.611 58.200 -0.006 0.000 0.934 369 S CB -0.734 62.474 63.200 0.013 0.000 0.766 369 S HN 0.798 nan 8.310 nan 0.000 0.533 370 N N 0.095 118.785 118.700 -0.016 0.000 3.771 370 N HA 0.166 4.916 4.740 0.016 0.000 0.143 370 N C -2.923 172.564 175.510 -0.037 0.000 1.391 370 N CA -0.639 52.398 53.050 -0.022 0.000 1.233 370 N CB 0.554 39.029 38.487 -0.020 0.000 1.721 370 N HN -0.103 nan 8.380 nan 0.000 0.698 371 P HA -0.125 nan 4.420 nan 0.000 0.216 371 P C -1.597 175.672 177.300 -0.051 0.000 1.157 371 P CA 1.380 64.457 63.100 -0.039 0.000 0.880 371 P CB -0.400 31.286 31.700 -0.023 0.000 0.791 372 P HA -0.150 nan 4.420 nan 0.000 0.219 372 P C 1.279 178.543 177.300 -0.059 0.000 1.144 372 P CA 1.130 64.204 63.100 -0.043 0.000 0.806 372 P CB -0.608 31.073 31.700 -0.031 0.000 0.771 373 L N -1.590 119.589 121.223 -0.074 0.000 2.362 373 L HA -0.119 4.231 4.340 0.016 0.000 0.219 373 L C 2.296 179.080 176.870 -0.142 0.000 1.134 373 L CA 0.836 55.619 54.840 -0.095 0.000 0.807 373 L CB -0.895 41.102 42.059 -0.103 0.000 0.927 373 L HN -0.004 nan 8.230 nan 0.000 0.447 374 A N -0.348 122.381 122.820 -0.151 0.000 2.024 374 A HA -0.225 4.105 4.320 0.016 0.000 0.220 374 A C 2.335 179.848 177.584 -0.118 0.000 1.164 374 A CA 2.272 54.206 52.037 -0.171 0.000 0.643 374 A CB -0.721 18.213 19.000 -0.110 0.000 0.806 374 A HN 0.344 nan 8.150 nan 0.000 0.451 375 T N -0.200 114.302 114.554 -0.087 0.000 2.833 375 T HA -0.056 4.303 4.350 0.016 0.000 0.269 375 T C 1.658 176.316 174.700 -0.070 0.000 1.054 375 T CA 1.581 63.639 62.100 -0.069 0.000 1.135 375 T CB -0.303 68.533 68.868 -0.052 0.000 0.869 375 T HN 0.495 nan 8.240 nan 0.000 0.466 376 I N -0.147 120.383 120.570 -0.067 0.000 2.556 376 I HA 0.068 4.248 4.170 0.016 0.000 0.251 376 I C 2.028 178.129 176.117 -0.027 0.000 1.105 376 I CA 0.538 61.814 61.300 -0.040 0.000 1.436 376 I CB -0.146 37.844 38.000 -0.017 0.000 1.139 376 I HN 0.132 nan 8.210 nan 0.000 0.438 377 L N 1.000 122.186 121.223 -0.062 0.000 2.127 377 L HA -0.099 4.251 4.340 0.016 0.000 0.211 377 L C 0.880 177.814 176.870 0.106 0.000 1.089 377 L CA 1.208 56.040 54.840 -0.014 0.000 0.757 377 L CB -0.230 41.565 42.059 -0.439 0.000 0.899 377 L HN 0.185 nan 8.230 nan 0.000 0.434 378 I N 0.837 121.377 120.570 -0.049 0.000 2.361 378 I HA 0.235 4.415 4.170 0.016 0.000 0.282 378 I C -2.129 173.804 176.117 -0.308 0.000 1.075 378 I CA -2.008 59.217 61.300 -0.125 0.000 1.205 378 I CB 0.773 38.757 38.000 -0.027 0.000 1.406 378 I HN -0.165 nan 8.210 nan 0.000 0.481 379 P HA 0.073 nan 4.420 nan 0.000 0.269 379 P C -2.002 175.039 177.300 -0.431 0.000 1.211 379 P CA -0.860 61.937 63.100 -0.506 0.000 0.781 379 P CB 0.028 31.282 31.700 -0.745 0.000 0.877 380 P HA -0.212 nan 4.420 nan 0.000 0.216 380 P C 1.292 178.514 177.300 -0.129 0.000 1.150 380 P CA 1.563 64.586 63.100 -0.128 0.000 0.843 380 P CB -0.478 31.196 31.700 -0.043 0.000 0.787 381 H N -1.738 117.258 119.070 -0.123 0.000 2.548 381 H HA 0.335 4.901 4.556 0.017 0.000 0.268 381 H C 0.567 175.839 175.328 -0.094 0.000 0.975 381 H CA 0.150 56.143 56.048 -0.091 0.000 1.195 381 H CB -0.365 29.351 29.762 -0.077 0.000 1.397 381 H HN -0.052 nan 8.280 nan 0.000 0.572 382 A N 1.225 123.608 122.820 -0.728 0.000 2.304 382 A HA 0.587 4.917 4.320 0.016 0.000 0.271 382 A C 0.297 177.790 177.584 -0.151 0.000 1.091 382 A CA -0.441 51.330 52.037 -0.444 0.000 0.812 382 A CB 0.965 19.522 19.000 -0.738 0.000 1.056 382 A HN 0.523 nan 8.150 nan 0.000 0.489 383 R N 0.000 120.492 120.500 -0.013 0.000 2.786 383 R HA 0.000 4.350 4.340 0.016 0.000 0.208 383 R CA 0.000 56.112 56.100 0.020 0.000 0.921 383 R CB 0.000 30.312 30.300 0.021 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535