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 2fpc_1_B DATA FIRST_RESID 32 DATA SEQUENCE KEILIEAPSY APNSFTFDST NKGFYTSVQD GRVIKYEGPN SGFVDFAYAS DATA SEQUENCE PYWNKAFcEN STDAEKRPLc GRTYDISYNL QNNQLYIVDC YYHLSVVGSE DATA SEQUENCE GGHATQLATS VDGVPFKWLY AVTVDQRTGI VYFTDVSTLY DDRGVQQIMD DATA SEQUENCE TSDKTGRLIK YDPSTKETTL LLKELHVPGG AEVSADSSFV LVAEFLSHQI DATA SEQUENCE VKYWLEGPKK GTAEVLVKIP NPGNIKRNAD GHFWVSSSEE LDGNMHGRVD DATA SEQUENCE PKGIKFDEFG NILEVIPLPP PFAGEHFEQI QEHDGLLYIG TLFHGSVGIL DATA SEQUENCE VY 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.572 176.600 -0.047 0.000 0.988 32 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 32 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 33 E N 3.572 123.741 120.200 -0.052 0.000 2.304 33 E HA 0.424 4.774 4.350 0.000 0.000 0.277 33 E C -1.535 175.025 176.600 -0.066 0.000 0.898 33 E CA -0.665 55.696 56.400 -0.065 0.000 0.764 33 E CB 1.696 31.370 29.700 -0.042 0.000 1.216 33 E HN 0.445 nan 8.360 nan 0.000 0.419 34 I N 4.008 124.522 120.570 -0.093 0.000 2.465 34 I HA 0.358 4.528 4.170 0.000 0.000 0.291 34 I C -0.642 175.432 176.117 -0.073 0.000 1.014 34 I CA -0.563 60.689 61.300 -0.080 0.000 1.093 34 I CB 1.647 39.590 38.000 -0.094 0.000 1.267 34 I HN 0.349 nan 8.210 nan 0.000 0.431 35 L N 7.004 128.203 121.223 -0.040 0.000 2.316 35 L HA 0.547 4.887 4.340 0.000 0.000 0.280 35 L C -0.842 176.027 176.870 -0.001 0.000 1.006 35 L CA -0.544 54.283 54.840 -0.021 0.000 0.836 35 L CB 1.432 43.471 42.059 -0.034 0.000 1.221 35 L HN 0.490 nan 8.230 nan 0.000 0.418 36 I N 3.168 123.745 120.570 0.012 0.000 2.307 36 I HA 0.152 4.322 4.170 0.000 0.000 0.289 36 I C 0.554 176.744 176.117 0.122 0.000 1.021 36 I CA -0.149 61.179 61.300 0.047 0.000 1.224 36 I CB 1.377 39.344 38.000 -0.055 0.000 1.376 36 I HN 0.563 nan 8.210 nan 0.000 0.470 37 E N 5.696 125.966 120.200 0.117 0.000 2.344 37 E HA 0.470 4.820 4.350 0.000 0.000 0.270 37 E C -0.661 175.959 176.600 0.033 0.000 1.021 37 E CA -0.349 56.096 56.400 0.075 0.000 0.887 37 E CB 0.854 30.592 29.700 0.063 0.000 0.997 37 E HN 0.704 nan 8.360 nan 0.000 0.429 38 A N 5.608 128.323 122.820 -0.175 0.000 2.330 38 A HA 0.647 4.967 4.320 0.000 0.000 0.329 38 A C -2.387 174.943 177.584 -0.423 0.000 1.135 38 A CA -1.489 50.132 52.037 -0.695 0.000 0.817 38 A CB 1.011 19.619 19.000 -0.653 0.000 1.269 38 A HN 0.584 nan 8.150 nan 0.000 0.469 39 P HA 0.190 nan 4.420 nan 0.000 0.282 39 P C 0.839 178.069 177.300 -0.116 0.000 1.286 39 P CA 0.832 63.817 63.100 -0.192 0.000 0.777 39 P CB 0.608 32.217 31.700 -0.153 0.000 1.184 40 S N -0.663 115.030 115.700 -0.012 0.000 4.108 40 S HA -0.280 4.190 4.470 0.000 0.000 0.550 40 S C -0.311 174.367 174.600 0.129 0.000 1.916 40 S CA 1.669 59.899 58.200 0.050 0.000 4.207 40 S CB -1.668 61.556 63.200 0.039 0.000 0.522 40 S HN 0.814 nan 8.310 nan 0.000 0.534 41 Y N -0.725 119.541 120.300 -0.057 0.000 2.662 41 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 41 Y C -0.297 175.574 175.900 -0.049 0.000 1.185 41 Y CA 0.483 58.561 58.100 -0.037 0.000 1.074 41 Y CB 0.758 39.202 38.460 -0.028 0.000 1.330 41 Y HN 1.979 nan 8.280 nan 0.000 0.458 42 A N 3.157 125.737 122.820 -0.400 0.000 2.648 42 A HA -0.109 4.211 4.320 0.000 0.000 0.297 42 A C -2.904 174.596 177.584 -0.140 0.000 1.467 42 A CA 0.229 52.120 52.037 -0.245 0.000 0.731 42 A CB -2.050 16.972 19.000 0.036 0.000 1.085 42 A HN 0.373 nan 8.150 nan 0.000 0.437 43 P HA 0.127 nan 4.420 nan 0.000 0.264 43 P C 0.441 177.597 177.300 -0.241 0.000 1.229 43 P CA 0.330 63.343 63.100 -0.146 0.000 0.780 43 P CB 0.374 32.100 31.700 0.042 0.000 0.808 44 N N 1.720 120.204 118.700 -0.360 0.000 2.171 44 N HA 0.011 4.751 4.740 0.000 0.000 0.212 44 N C -0.249 175.001 175.510 -0.434 0.000 1.184 44 N CA -0.204 52.672 53.050 -0.290 0.000 0.888 44 N CB 0.476 38.856 38.487 -0.179 0.000 1.038 44 N HN 0.345 nan 8.380 nan 0.000 0.517 45 S N -0.726 114.544 115.700 -0.717 0.000 2.618 45 S HA 0.786 5.256 4.470 0.000 0.000 0.277 45 S C -1.418 172.592 174.600 -0.983 0.000 1.138 45 S CA -0.734 57.081 58.200 -0.642 0.000 0.844 45 S CB 1.374 64.390 63.200 -0.306 0.000 1.127 45 S HN 0.001 nan 8.310 nan 0.000 0.474 46 F N -0.034 119.838 119.950 -0.129 0.000 2.599 46 F HA 0.869 5.397 4.527 0.000 0.000 0.311 46 F C 0.437 176.026 175.800 -0.351 0.000 1.076 46 F CA -0.410 57.413 58.000 -0.294 0.000 0.937 46 F CB 2.388 41.089 39.000 -0.499 0.000 1.282 46 F HN 0.892 nan 8.300 nan 0.000 0.460 47 T N 0.896 115.250 114.554 -0.334 0.000 2.769 47 T HA 0.758 5.108 4.350 0.000 0.000 0.306 47 T C -2.072 172.277 174.700 -0.586 0.000 1.400 47 T CA -0.592 61.279 62.100 -0.381 0.000 1.007 47 T CB 0.824 69.672 68.868 -0.032 0.000 1.392 47 T HN 0.305 nan 8.240 nan 0.000 0.500 48 F N 1.661 121.645 119.950 0.056 0.000 2.588 48 F HA 0.555 5.082 4.527 0.000 0.000 0.314 48 F C 0.105 175.821 175.800 -0.140 0.000 1.069 48 F CA -0.888 57.078 58.000 -0.057 0.000 0.931 48 F CB 1.745 40.506 39.000 -0.398 0.000 1.260 48 F HN 0.637 nan 8.300 nan 0.000 0.465 49 D N -0.778 119.579 120.400 -0.070 0.000 2.549 49 D HA 0.295 4.936 4.640 0.000 0.000 0.270 49 D C 0.909 177.102 176.300 -0.179 0.000 1.181 49 D CA -0.658 53.033 54.000 -0.516 0.000 1.070 49 D CB 0.477 40.833 40.800 -0.740 0.000 1.154 49 D HN 0.296 nan 8.370 nan 0.000 0.602 50 S N -1.460 114.133 115.700 -0.179 0.000 2.370 50 S HA -0.170 4.300 4.470 0.000 0.000 0.226 50 S C 1.826 176.415 174.600 -0.018 0.000 1.033 50 S CA 1.698 59.876 58.200 -0.037 0.000 1.011 50 S CB -0.544 62.652 63.200 -0.006 0.000 0.852 50 S HN 0.627 nan 8.310 nan 0.000 0.457 51 T N 1.434 115.962 114.554 -0.044 0.000 2.881 51 T HA -0.098 4.252 4.350 0.000 0.000 0.270 51 T C 0.759 175.454 174.700 -0.009 0.000 1.068 51 T CA 0.951 63.034 62.100 -0.029 0.000 1.131 51 T CB -0.487 68.351 68.868 -0.050 0.000 0.871 51 T HN 0.515 nan 8.240 nan 0.000 0.479 52 N N 1.138 119.846 118.700 0.012 0.000 2.696 52 N HA -0.160 4.580 4.740 0.000 0.000 0.256 52 N C -1.077 174.474 175.510 0.068 0.000 1.031 52 N CA 0.851 53.953 53.050 0.087 0.000 0.730 52 N CB -1.055 37.492 38.487 0.100 0.000 0.894 52 N HN 0.509 nan 8.380 nan 0.000 0.544 53 K N -0.040 120.372 120.400 0.021 0.000 2.588 53 K HA 0.593 4.913 4.320 0.000 0.000 0.250 53 K C 0.326 176.871 176.600 -0.091 0.000 0.972 53 K CA -0.139 56.137 56.287 -0.019 0.000 0.821 53 K CB 1.210 33.675 32.500 -0.058 0.000 1.249 53 K HN 0.433 nan 8.250 nan 0.000 0.442 54 G N 2.006 110.773 108.800 -0.055 0.000 2.698 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.233 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.233 54 G C -0.926 173.971 174.900 -0.005 0.000 1.352 54 G CA 0.154 45.158 45.100 -0.160 0.000 0.879 54 G HN 0.903 nan 8.290 nan 0.000 0.567 55 F N -3.396 116.394 119.950 -0.266 0.000 2.741 55 F HA 0.754 5.281 4.527 0.000 0.000 0.311 55 F C -1.224 174.272 175.800 -0.507 0.000 1.149 55 F CA -2.345 55.395 58.000 -0.433 0.000 0.930 55 F CB 0.578 39.315 39.000 -0.438 0.000 1.312 55 F HN 0.686 nan 8.300 nan 0.000 0.450 56 Y N 0.121 120.367 120.300 -0.089 0.000 2.409 56 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 56 Y C 0.295 176.263 175.900 0.112 0.000 1.033 56 Y CA -0.793 57.256 58.100 -0.085 0.000 1.094 56 Y CB 2.252 40.582 38.460 -0.217 0.000 1.210 56 Y HN 0.919 nan 8.280 nan 0.000 0.456 57 T N 1.209 115.906 114.554 0.239 0.000 2.894 57 T HA 0.497 4.847 4.350 0.000 0.000 0.309 57 T C -1.324 173.333 174.700 -0.070 0.000 1.208 57 T CA -0.871 61.260 62.100 0.051 0.000 1.016 57 T CB 0.783 69.793 68.868 0.236 0.000 1.192 57 T HN 0.651 nan 8.240 nan 0.000 0.491 58 S N 2.539 118.110 115.700 -0.214 0.000 2.442 58 S HA 0.769 5.239 4.470 0.000 0.000 0.297 58 S C 0.128 174.602 174.600 -0.210 0.000 1.131 58 S CA -0.544 57.537 58.200 -0.198 0.000 1.092 58 S CB 0.715 63.777 63.200 -0.229 0.000 0.998 58 S HN 1.001 nan 8.310 nan 0.000 0.478 59 V N 1.179 120.996 119.914 -0.160 0.000 3.096 59 V HA 0.575 4.695 4.120 0.000 0.000 0.319 59 V C 1.458 177.498 176.094 -0.091 0.000 1.103 59 V CA -0.907 61.320 62.300 -0.121 0.000 1.016 59 V CB 1.093 32.864 31.823 -0.086 0.000 1.090 59 V HN 0.795 nan 8.190 nan 0.000 0.449 60 Q N 1.932 121.716 119.800 -0.027 0.000 2.096 60 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 60 Q C 1.445 177.459 176.000 0.023 0.000 0.993 60 Q CA 2.704 58.504 55.803 -0.004 0.000 0.862 60 Q CB -0.664 28.108 28.738 0.058 0.000 0.915 60 Q HN 1.096 nan 8.270 nan 0.000 0.416 61 D N -2.218 118.228 120.400 0.077 0.000 2.338 61 D HA 0.102 4.742 4.640 0.000 0.000 0.239 61 D C 0.967 177.481 176.300 0.357 0.000 1.095 61 D CA 0.831 54.941 54.000 0.185 0.000 0.888 61 D CB -0.327 40.619 40.800 0.244 0.000 0.899 61 D HN 0.420 nan 8.370 nan 0.000 0.525 62 G N -0.153 108.752 108.800 0.175 0.000 2.213 62 G HA2 -0.286 3.674 3.960 0.000 0.000 0.226 62 G HA3 -0.286 3.674 3.960 0.000 0.000 0.226 62 G C 0.387 175.263 174.900 -0.040 0.000 0.992 62 G CA -0.218 44.998 45.100 0.192 0.000 0.632 62 G HN 0.463 nan 8.290 nan 0.000 0.511 63 R N -0.160 120.223 120.500 -0.194 0.000 2.582 63 R HA 0.527 4.867 4.340 0.000 0.000 0.271 63 R C -0.301 175.818 176.300 -0.301 0.000 1.078 63 R CA -0.228 55.598 56.100 -0.457 0.000 1.127 63 R CB 1.439 31.444 30.300 -0.492 0.000 1.038 63 R HN 0.073 nan 8.270 nan 0.000 0.500 64 V N 5.113 124.820 119.914 -0.346 0.000 2.334 64 V HA 0.254 4.374 4.120 0.000 0.000 0.281 64 V C 0.224 176.251 176.094 -0.111 0.000 1.016 64 V CA -0.581 61.624 62.300 -0.158 0.000 0.832 64 V CB 1.156 32.931 31.823 -0.080 0.000 0.999 64 V HN 0.553 nan 8.190 nan 0.000 0.439 65 I N 2.906 123.454 120.570 -0.036 0.000 2.863 65 I HA 0.712 4.882 4.170 0.000 0.000 0.311 65 I C -0.737 175.408 176.117 0.046 0.000 1.026 65 I CA -1.188 60.121 61.300 0.015 0.000 1.077 65 I CB 1.956 39.951 38.000 -0.009 0.000 1.262 65 I HN 0.616 nan 8.210 nan 0.000 0.461 66 K N 3.276 123.650 120.400 -0.043 0.000 2.413 66 K HA 0.323 4.643 4.320 0.000 0.000 0.257 66 K C -1.813 174.546 176.600 -0.402 0.000 0.946 66 K CA -0.597 55.458 56.287 -0.387 0.000 0.823 66 K CB 1.411 33.553 32.500 -0.596 0.000 1.109 66 K HN 0.586 nan 8.250 nan 0.000 0.427 67 Y N 3.502 123.220 120.300 -0.970 0.000 2.359 67 Y HA 0.096 4.646 4.550 0.000 0.000 0.334 67 Y C 0.394 175.774 175.900 -0.867 0.000 1.058 67 Y CA 0.074 57.400 58.100 -1.290 0.000 1.244 67 Y CB 1.151 38.400 38.460 -2.018 0.000 1.187 67 Y HN 0.705 nan 8.280 nan 0.000 0.510 68 E N 4.037 123.638 120.200 -0.998 0.000 2.474 68 E HA 0.303 4.653 4.350 0.000 0.000 0.195 68 E C 0.716 176.837 176.600 -0.797 0.000 1.039 68 E CA 0.500 56.469 56.400 -0.718 0.000 0.881 68 E CB 0.197 29.613 29.700 -0.473 0.000 0.970 68 E HN 0.912 nan 8.360 nan 0.000 0.486 69 G N 1.968 109.870 108.800 -1.498 0.000 2.541 69 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 69 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 69 G C -2.612 171.787 174.900 -0.834 0.000 1.286 69 G CA -0.799 43.699 45.100 -1.004 0.000 0.894 69 G HN -0.152 nan 8.290 nan 0.000 0.575 70 P HA 0.016 nan 4.420 nan 0.000 0.225 70 P C 1.616 178.864 177.300 -0.086 0.000 1.156 70 P CA 0.979 64.067 63.100 -0.021 0.000 0.787 70 P CB 0.100 31.838 31.700 0.063 0.000 0.802 71 N N -0.938 117.679 118.700 -0.138 0.000 2.142 71 N HA -0.046 4.695 4.740 0.000 0.000 0.186 71 N C 1.469 176.902 175.510 -0.128 0.000 1.023 71 N CA 1.325 54.309 53.050 -0.109 0.000 0.852 71 N CB -0.267 38.160 38.487 -0.100 0.000 0.998 71 N HN 0.080 nan 8.380 nan 0.000 0.424 72 S N -0.720 114.849 115.700 -0.218 0.000 2.502 72 S HA 0.291 4.761 4.470 0.000 0.000 0.215 72 S C 0.967 175.443 174.600 -0.207 0.000 1.009 72 S CA 0.331 58.415 58.200 -0.193 0.000 0.908 72 S CB 0.650 63.721 63.200 -0.215 0.000 0.801 72 S HN 0.628 nan 8.310 nan 0.000 0.505 73 G N 1.553 110.142 108.800 -0.351 0.000 2.601 73 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 73 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 73 G C -0.371 174.369 174.900 -0.266 0.000 1.289 73 G CA -0.280 44.687 45.100 -0.221 0.000 0.920 73 G HN 0.316 nan 8.290 nan 0.000 0.571 74 F N -0.033 119.943 119.950 0.044 0.000 2.370 74 F HA 0.613 5.140 4.527 0.000 0.000 0.319 74 F C 1.147 176.913 175.800 -0.057 0.000 1.129 74 F CA 0.288 58.286 58.000 -0.003 0.000 1.109 74 F CB 1.634 40.662 39.000 0.047 0.000 1.262 74 F HN 0.779 nan 8.300 nan 0.000 0.534 75 V N -1.806 118.171 119.914 0.104 0.000 3.087 75 V HA 0.524 4.644 4.120 0.000 0.000 0.306 75 V C -1.127 174.983 176.094 0.028 0.000 1.187 75 V CA -1.230 61.097 62.300 0.045 0.000 0.999 75 V CB 1.716 33.537 31.823 -0.002 0.000 1.049 75 V HN 0.531 nan 8.190 nan 0.000 0.431 76 D N 1.199 121.591 120.400 -0.014 0.000 2.443 76 D HA 0.337 4.977 4.640 0.000 0.000 0.239 76 D C -0.182 176.084 176.300 -0.057 0.000 1.136 76 D CA 0.492 54.413 54.000 -0.131 0.000 0.879 76 D CB 1.138 41.842 40.800 -0.161 0.000 1.195 76 D HN 0.670 nan 8.370 nan 0.000 0.443 77 F N 1.139 120.882 119.950 -0.345 0.000 2.362 77 F HA 0.487 5.014 4.527 0.000 0.000 0.264 77 F C -0.099 175.462 175.800 -0.398 0.000 0.905 77 F CA 0.304 58.165 58.000 -0.232 0.000 1.142 77 F CB -0.056 38.933 39.000 -0.018 0.000 1.250 77 F HN 0.370 nan 8.300 nan 0.000 0.771 78 A N -0.866 121.610 122.820 -0.574 0.000 2.479 78 A HA 0.707 5.027 4.320 0.000 0.000 0.296 78 A C -2.252 174.787 177.584 -0.910 0.000 1.121 78 A CA -0.333 51.291 52.037 -0.688 0.000 0.743 78 A CB 0.683 19.462 19.000 -0.368 0.000 1.323 78 A HN 0.277 nan 8.150 nan 0.000 0.415 79 Y N 0.200 120.252 120.300 -0.413 0.000 2.333 79 Y HA 0.496 5.046 4.550 0.000 0.000 0.324 79 Y C 1.069 176.841 175.900 -0.213 0.000 1.033 79 Y CA -0.110 57.765 58.100 -0.376 0.000 1.224 79 Y CB 1.587 39.735 38.460 -0.521 0.000 1.120 79 Y HN 0.832 nan 8.280 nan 0.000 0.457 80 A N 1.650 124.448 122.820 -0.036 0.000 1.917 80 A HA -0.160 4.160 4.320 0.000 0.000 0.219 80 A C 1.529 178.989 177.584 -0.207 0.000 1.182 80 A CA 1.708 53.727 52.037 -0.030 0.000 0.633 80 A CB -0.476 18.566 19.000 0.071 0.000 0.819 80 A HN 0.534 nan 8.150 nan 0.000 0.448 81 S N 0.336 115.818 115.700 -0.363 0.000 2.465 81 S HA 0.317 4.788 4.470 0.000 0.000 0.280 81 S C -1.560 172.835 174.600 -0.342 0.000 1.232 81 S CA -1.340 56.308 58.200 -0.920 0.000 1.066 81 S CB 0.661 63.595 63.200 -0.444 0.000 0.929 81 S HN 0.176 nan 8.310 nan 0.000 0.494 82 P HA -0.059 nan 4.420 nan 0.000 0.226 82 P C -0.272 176.360 177.300 -1.113 0.000 1.146 82 P CA 1.204 63.742 63.100 -0.937 0.000 0.773 82 P CB -0.104 30.834 31.700 -1.271 0.000 0.772 83 Y N -5.105 115.128 120.300 -0.113 0.000 2.500 83 Y HA 0.276 4.826 4.550 0.000 0.000 0.246 83 Y C 0.907 176.840 175.900 0.054 0.000 1.146 83 Y CA -1.519 56.553 58.100 -0.045 0.000 1.230 83 Y CB -0.858 37.591 38.460 -0.019 0.000 1.214 83 Y HN -0.152 nan 8.280 nan 0.000 0.526 84 W N 4.128 125.470 121.300 0.070 0.000 2.480 84 W HA -0.030 4.631 4.660 0.000 0.000 0.337 84 W C 0.169 176.688 176.519 0.000 0.000 1.201 84 W CA 0.966 58.353 57.345 0.069 0.000 1.309 84 W CB 0.322 29.817 29.460 0.058 0.000 1.168 84 W HN 0.036 nan 8.180 nan 0.000 0.566 85 N N 5.293 123.572 118.700 -0.703 0.000 2.397 85 N HA 0.061 4.801 4.740 0.000 0.000 0.291 85 N C 0.394 175.349 175.510 -0.925 0.000 1.065 85 N CA -0.505 52.254 53.050 -0.485 0.000 0.884 85 N CB 1.725 40.087 38.487 -0.209 0.000 1.551 85 N HN 0.620 nan 8.380 nan 0.000 0.487 86 K N 3.071 123.179 120.400 -0.488 0.000 1.991 86 K HA -0.076 4.244 4.320 0.000 0.000 0.212 86 K C 1.743 178.192 176.600 -0.253 0.000 1.049 86 K CA 2.155 58.254 56.287 -0.313 0.000 0.932 86 K CB -0.231 32.334 32.500 0.107 0.000 0.717 86 K HN 0.585 nan 8.250 nan 0.000 0.441 87 A N 0.175 122.918 122.820 -0.129 0.000 1.908 87 A HA -0.162 4.158 4.320 0.000 0.000 0.218 87 A C 2.108 179.668 177.584 -0.041 0.000 1.181 87 A CA 1.589 53.593 52.037 -0.055 0.000 0.627 87 A CB -0.838 18.153 19.000 -0.016 0.000 0.818 87 A HN 0.544 nan 8.150 nan 0.000 0.445 88 F N -0.408 119.391 119.950 -0.251 0.000 2.234 88 F HA -0.079 4.448 4.527 0.000 0.000 0.296 88 F C 2.195 177.824 175.800 -0.284 0.000 1.089 88 F CA 1.244 59.104 58.000 -0.232 0.000 1.343 88 F CB -0.231 38.632 39.000 -0.230 0.000 1.040 88 F HN 0.297 nan 8.300 nan 0.000 0.498 89 c N -0.652 117.658 118.600 -0.483 0.000 2.469 89 c HA 0.098 4.668 4.570 0.000 0.000 0.309 89 c C 1.015 174.964 174.090 -0.235 0.000 1.385 89 c CA -0.382 55.599 56.329 -0.580 0.000 1.890 89 c CB -0.827 41.006 42.510 -1.128 0.000 2.245 89 c HN 0.312 nan 8.230 nan 0.000 0.530 90 E N 1.745 121.853 120.200 -0.153 0.000 2.558 90 E HA -0.083 4.267 4.350 0.000 0.000 0.255 90 E C -0.016 176.638 176.600 0.089 0.000 0.968 90 E CA 0.529 57.066 56.400 0.228 0.000 0.939 90 E CB -0.160 29.697 29.700 0.262 0.000 0.921 90 E HN 0.582 nan 8.360 nan 0.000 0.477 91 N N 1.420 120.194 118.700 0.123 0.000 2.753 91 N HA -0.266 4.474 4.740 0.000 0.000 0.251 91 N C -0.544 174.957 175.510 -0.016 0.000 1.097 91 N CA 0.641 53.721 53.050 0.051 0.000 0.786 91 N CB -0.968 37.543 38.487 0.040 0.000 1.137 91 N HN 0.475 nan 8.380 nan 0.000 0.566 92 S N -0.493 115.175 115.700 -0.054 0.000 2.585 92 S HA 0.367 4.837 4.470 0.000 0.000 0.273 92 S C 1.290 175.828 174.600 -0.105 0.000 1.339 92 S CA 0.569 58.692 58.200 -0.128 0.000 1.028 92 S CB 1.199 64.258 63.200 -0.236 0.000 0.906 92 S HN 0.275 nan 8.310 nan 0.000 0.528 93 T N -0.690 113.787 114.554 -0.129 0.000 3.043 93 T HA 0.229 4.579 4.350 0.000 0.000 0.272 93 T C -0.114 174.512 174.700 -0.124 0.000 0.990 93 T CA -0.264 61.755 62.100 -0.135 0.000 0.897 93 T CB -0.428 68.332 68.868 -0.182 0.000 1.111 93 T HN 0.645 nan 8.240 nan 0.000 0.529 94 D N 1.713 122.030 120.400 -0.139 0.000 2.382 94 D HA 0.478 5.118 4.640 0.000 0.000 0.259 94 D C 1.274 177.500 176.300 -0.124 0.000 1.224 94 D CA 0.153 54.075 54.000 -0.130 0.000 0.894 94 D CB 0.813 41.509 40.800 -0.172 0.000 1.127 94 D HN 0.262 nan 8.370 nan 0.000 0.487 95 A N 3.683 126.451 122.820 -0.087 0.000 2.167 95 A HA -0.064 4.256 4.320 0.000 0.000 0.214 95 A C 1.589 179.113 177.584 -0.100 0.000 1.151 95 A CA 0.636 52.624 52.037 -0.081 0.000 0.735 95 A CB -0.175 18.798 19.000 -0.045 0.000 0.802 95 A HN 0.650 nan 8.150 nan 0.000 0.467 96 E N 0.349 120.498 120.200 -0.084 0.000 2.427 96 E HA -0.021 4.329 4.350 0.000 0.000 0.196 96 E C 1.523 178.080 176.600 -0.070 0.000 1.028 96 E CA 0.578 56.940 56.400 -0.065 0.000 0.864 96 E CB -0.012 29.672 29.700 -0.026 0.000 0.813 96 E HN 0.492 nan 8.360 nan 0.000 0.514 97 K N 0.693 121.013 120.400 -0.133 0.000 2.366 97 K HA 0.048 4.368 4.320 0.000 0.000 0.198 97 K C 1.780 178.299 176.600 -0.134 0.000 1.044 97 K CA 0.332 56.511 56.287 -0.179 0.000 0.973 97 K CB 0.079 32.297 32.500 -0.471 0.000 0.767 97 K HN 0.112 nan 8.250 nan 0.000 0.475 98 R N 0.628 120.992 120.500 -0.226 0.000 2.073 98 R HA -0.122 4.218 4.340 0.000 0.000 0.234 98 R C -0.800 175.190 176.300 -0.516 0.000 1.134 98 R CA 1.256 57.136 56.100 -0.367 0.000 0.952 98 R CB -1.435 28.536 30.300 -0.549 0.000 0.850 98 R HN 0.087 nan 8.270 nan 0.000 0.433 99 P HA -0.223 nan 4.420 nan 0.000 0.216 99 P C 1.292 178.619 177.300 0.046 0.000 1.154 99 P CA 1.218 64.105 63.100 -0.354 0.000 0.865 99 P CB 0.033 31.625 31.700 -0.179 0.000 0.789 100 L N -1.280 120.024 121.223 0.136 0.000 2.084 100 L HA -0.102 4.238 4.340 0.000 0.000 0.202 100 L C 2.105 179.195 176.870 0.366 0.000 1.074 100 L CA 1.831 56.841 54.840 0.284 0.000 0.757 100 L CB -1.049 41.150 42.059 0.233 0.000 0.918 100 L HN 0.073 nan 8.230 nan 0.000 0.444 101 c N 0.252 119.009 118.600 0.262 0.000 2.422 101 c HA 0.166 4.737 4.570 0.000 0.000 0.279 101 c C 1.487 175.827 174.090 0.416 0.000 1.305 101 c CA 0.557 57.052 56.329 0.277 0.000 1.757 101 c CB -1.449 41.126 42.510 0.109 0.000 1.962 101 c HN 0.801 nan 8.230 nan 0.000 0.499 102 G N -0.283 108.756 108.800 0.399 0.000 2.795 102 G HA2 0.020 3.980 3.960 0.000 0.000 0.664 102 G HA3 0.020 3.980 3.960 0.000 0.000 0.664 102 G C -0.695 174.405 174.900 0.334 0.000 1.381 102 G CA -0.305 45.094 45.100 0.499 0.000 0.853 102 G HN 0.472 nan 8.290 nan 0.000 0.545 103 R N -0.034 120.697 120.500 0.385 0.000 2.658 103 R HA 0.491 4.831 4.340 0.000 0.000 0.287 103 R C -0.563 175.786 176.300 0.083 0.000 1.209 103 R CA -0.186 56.011 56.100 0.161 0.000 1.046 103 R CB 0.831 31.247 30.300 0.193 0.000 1.247 103 R HN 0.838 nan 8.270 nan 0.000 0.405 104 T N 4.071 118.578 114.554 -0.078 0.000 2.856 104 T HA 0.332 4.682 4.350 0.000 0.000 0.292 104 T C 0.480 175.005 174.700 -0.293 0.000 0.980 104 T CA 0.113 62.177 62.100 -0.060 0.000 1.091 104 T CB 0.655 69.483 68.868 -0.066 0.000 0.936 104 T HN 0.425 nan 8.240 nan 0.000 0.503 105 Y N 0.474 120.760 120.300 -0.024 0.000 2.444 105 Y HA 0.331 4.881 4.550 0.000 0.000 0.252 105 Y C 0.796 176.560 175.900 -0.227 0.000 1.091 105 Y CA -0.410 57.600 58.100 -0.150 0.000 1.276 105 Y CB 0.962 39.331 38.460 -0.153 0.000 1.170 105 Y HN 0.496 nan 8.280 nan 0.000 0.517 106 D N -0.077 120.303 120.400 -0.033 0.000 2.706 106 D HA 0.361 5.001 4.640 0.000 0.000 0.225 106 D C -1.404 174.874 176.300 -0.036 0.000 1.241 106 D CA -0.394 53.570 54.000 -0.060 0.000 0.784 106 D CB 1.871 42.651 40.800 -0.032 0.000 1.521 106 D HN 0.054 nan 8.370 nan 0.000 0.461 107 I N -1.253 119.292 120.570 -0.042 0.000 2.969 107 I HA 0.817 4.987 4.170 0.000 0.000 0.307 107 I C -1.149 174.975 176.117 0.012 0.000 1.149 107 I CA -0.687 60.597 61.300 -0.027 0.000 1.008 107 I CB 2.273 40.235 38.000 -0.064 0.000 1.232 107 I HN 0.265 nan 8.210 nan 0.000 0.435 108 S N 2.965 118.686 115.700 0.035 0.000 2.653 108 S HA 0.400 4.870 4.470 0.000 0.000 0.268 108 S C -1.372 173.295 174.600 0.111 0.000 1.153 108 S CA -0.363 57.894 58.200 0.094 0.000 1.036 108 S CB 0.602 63.865 63.200 0.106 0.000 1.103 108 S HN 0.590 nan 8.310 nan 0.000 0.466 109 Y N 4.001 124.313 120.300 0.020 0.000 2.411 109 Y HA 0.318 4.868 4.550 0.000 0.000 0.333 109 Y C 0.844 176.805 175.900 0.102 0.000 1.186 109 Y CA 0.524 58.630 58.100 0.010 0.000 1.381 109 Y CB 0.634 39.065 38.460 -0.049 0.000 1.273 109 Y HN 0.667 nan 8.280 nan 0.000 0.546 110 N N 5.525 124.327 118.700 0.170 0.000 2.678 110 N HA 0.088 4.828 4.740 0.000 0.000 0.231 110 N C 0.379 176.062 175.510 0.288 0.000 1.038 110 N CA 0.084 53.268 53.050 0.224 0.000 0.932 110 N CB 0.202 38.824 38.487 0.226 0.000 1.176 110 N HN 0.858 nan 8.380 nan 0.000 0.511 111 L N 1.086 122.482 121.223 0.288 0.000 2.137 111 L HA -0.245 4.095 4.340 0.000 0.000 0.213 111 L C 2.408 179.377 176.870 0.165 0.000 1.085 111 L CA 1.169 56.144 54.840 0.226 0.000 0.760 111 L CB -0.305 41.842 42.059 0.146 0.000 0.893 111 L HN 0.541 nan 8.230 nan 0.000 0.434 112 Q N 1.237 121.119 119.800 0.137 0.000 2.020 112 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 112 Q C 1.348 177.410 176.000 0.104 0.000 0.982 112 Q CA 2.100 57.964 55.803 0.102 0.000 0.838 112 Q CB -0.131 28.657 28.738 0.083 0.000 0.899 112 Q HN 0.803 nan 8.270 nan 0.000 0.423 113 N N -1.036 117.734 118.700 0.116 0.000 2.234 113 N HA 0.022 4.762 4.740 0.000 0.000 0.227 113 N C -0.947 174.620 175.510 0.095 0.000 1.151 113 N CA 0.137 53.241 53.050 0.091 0.000 0.865 113 N CB -0.151 38.378 38.487 0.070 0.000 1.066 113 N HN 0.099 nan 8.380 nan 0.000 0.515 114 N N 1.757 120.566 118.700 0.182 0.000 2.666 114 N HA -0.221 4.519 4.740 0.000 0.000 0.274 114 N C -1.207 174.292 175.510 -0.019 0.000 1.043 114 N CA 0.709 53.950 53.050 0.317 0.000 0.782 114 N CB -0.738 37.945 38.487 0.326 0.000 0.912 114 N HN 0.537 nan 8.380 nan 0.000 0.556 115 Q N 0.232 119.854 119.800 -0.296 0.000 2.337 115 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 115 Q C -0.933 174.572 176.000 -0.824 0.000 1.043 115 Q CA -0.945 54.576 55.803 -0.470 0.000 0.794 115 Q CB 2.677 31.207 28.738 -0.346 0.000 1.281 115 Q HN 0.426 nan 8.270 nan 0.000 0.446 116 L N 2.947 123.665 121.223 -0.842 0.000 2.262 116 L HA 0.382 4.722 4.340 0.000 0.000 0.288 116 L C -1.411 175.156 176.870 -0.506 0.000 1.035 116 L CA -0.311 54.073 54.840 -0.760 0.000 0.820 116 L CB 0.310 42.003 42.059 -0.611 0.000 1.204 116 L HN 0.456 nan 8.230 nan 0.000 0.424 117 Y N 5.557 125.703 120.300 -0.256 0.000 2.359 117 Y HA 0.442 4.993 4.550 0.000 0.000 0.330 117 Y C 0.285 176.092 175.900 -0.155 0.000 1.143 117 Y CA 0.117 58.108 58.100 -0.182 0.000 1.318 117 Y CB 0.783 39.154 38.460 -0.149 0.000 1.234 117 Y HN 0.414 nan 8.280 nan 0.000 0.522 118 I N 4.191 124.751 120.570 -0.017 0.000 2.545 118 I HA 0.466 4.636 4.170 0.000 0.000 0.292 118 I C -1.155 174.952 176.117 -0.017 0.000 1.040 118 I CA -1.294 59.987 61.300 -0.032 0.000 1.068 118 I CB 1.995 39.961 38.000 -0.058 0.000 1.251 118 I HN 0.273 nan 8.210 nan 0.000 0.424 119 V N 1.235 121.155 119.914 0.011 0.000 2.483 119 V HA 0.578 4.698 4.120 0.000 0.000 0.297 119 V C -0.947 175.224 176.094 0.127 0.000 1.027 119 V CA -0.459 61.869 62.300 0.046 0.000 0.855 119 V CB 1.902 33.750 31.823 0.042 0.000 0.995 119 V HN 0.763 nan 8.190 nan 0.000 0.424 120 D N 3.085 123.579 120.400 0.156 0.000 2.505 120 D HA 0.238 4.878 4.640 0.000 0.000 0.249 120 D C 0.810 177.204 176.300 0.157 0.000 1.082 120 D CA -0.364 53.762 54.000 0.210 0.000 0.839 120 D CB 2.696 43.634 40.800 0.231 0.000 1.317 120 D HN 0.733 nan 8.370 nan 0.000 0.497 121 C N 3.806 123.238 119.300 0.221 0.000 2.396 121 C HA -0.208 4.252 4.460 0.000 0.000 0.277 121 C C 1.788 176.344 174.990 -0.724 0.000 1.231 121 C CA 0.956 59.856 59.018 -0.197 0.000 1.775 121 C CB -1.092 26.349 27.740 -0.498 0.000 2.036 121 C HN 0.705 nan 8.230 nan 0.000 0.484 122 Y N -3.307 116.920 120.300 -0.122 0.000 2.558 122 Y HA 0.231 4.781 4.550 0.000 0.000 0.273 122 Y C 1.499 176.879 175.900 -0.866 0.000 1.100 122 Y CA 0.570 58.429 58.100 -0.402 0.000 1.276 122 Y CB -0.162 38.169 38.460 -0.216 0.000 1.196 122 Y HN 0.281 nan 8.280 nan 0.000 0.527 123 Y N -0.427 119.760 120.300 -0.188 0.000 2.696 123 Y HA 0.245 4.795 4.550 0.000 0.000 0.260 123 Y C 0.237 176.116 175.900 -0.034 0.000 1.165 123 Y CA -0.899 57.143 58.100 -0.097 0.000 1.189 123 Y CB -0.461 38.050 38.460 0.085 0.000 1.180 123 Y HN 0.046 nan 8.280 nan 0.000 0.538 124 H N -1.182 118.028 119.070 0.233 0.000 1.452 124 H HA -0.271 4.285 4.556 0.000 0.000 0.090 124 H C -0.233 175.156 175.328 0.102 0.000 2.786 124 H CA 0.670 56.853 56.048 0.225 0.000 1.901 124 H CB -0.929 29.044 29.762 0.352 0.000 2.257 124 H HN 0.192 nan 8.280 nan 0.000 0.961 125 L N 1.901 123.220 121.223 0.160 0.000 2.319 125 L HA 0.422 4.762 4.340 0.000 0.000 0.280 125 L C -0.066 176.756 176.870 -0.080 0.000 1.099 125 L CA 0.412 55.164 54.840 -0.148 0.000 0.828 125 L CB 0.433 42.158 42.059 -0.557 0.000 1.150 125 L HN 0.611 nan 8.230 nan 0.000 0.442 126 S N 3.742 119.391 115.700 -0.085 0.000 2.556 126 S HA 0.790 5.260 4.470 0.000 0.000 0.271 126 S C -0.990 173.525 174.600 -0.142 0.000 1.135 126 S CA -0.781 57.375 58.200 -0.073 0.000 0.858 126 S CB 1.658 64.852 63.200 -0.010 0.000 1.114 126 S HN 0.670 nan 8.310 nan 0.000 0.468 127 V N 1.049 120.829 119.914 -0.223 0.000 2.962 127 V HA 0.947 5.068 4.120 0.000 0.000 0.313 127 V C -1.275 174.625 176.094 -0.324 0.000 1.099 127 V CA -0.590 61.452 62.300 -0.430 0.000 0.971 127 V CB 2.027 33.380 31.823 -0.783 0.000 1.028 127 V HN 1.030 nan 8.190 nan 0.000 0.430 128 V N 4.247 123.944 119.914 -0.362 0.000 3.049 128 V HA 0.932 5.052 4.120 0.000 0.000 0.309 128 V C 0.393 176.326 176.094 -0.268 0.000 1.148 128 V CA 0.374 62.508 62.300 -0.276 0.000 0.990 128 V CB 2.121 33.786 31.823 -0.263 0.000 1.039 128 V HN 1.244 nan 8.190 nan 0.000 0.430 129 G N 1.740 110.423 108.800 -0.196 0.000 2.588 129 G HA2 0.326 4.286 3.960 0.000 0.000 0.278 129 G HA3 0.326 4.286 3.960 0.000 0.000 0.278 129 G C 1.216 176.099 174.900 -0.028 0.000 1.307 129 G CA 0.344 45.370 45.100 -0.122 0.000 1.016 129 G HN 1.554 nan 8.290 nan 0.000 0.503 130 S N -0.623 115.120 115.700 0.072 0.000 2.419 130 S HA -0.148 4.322 4.470 0.000 0.000 0.233 130 S C 1.791 176.537 174.600 0.243 0.000 1.016 130 S CA 1.875 60.223 58.200 0.247 0.000 0.974 130 S CB -0.261 63.057 63.200 0.198 0.000 0.786 130 S HN 0.702 nan 8.310 nan 0.000 0.492 131 E N 1.745 121.975 120.200 0.050 0.000 2.511 131 E HA 0.200 4.550 4.350 0.000 0.000 0.196 131 E C 1.329 177.775 176.600 -0.256 0.000 1.066 131 E CA 0.670 57.055 56.400 -0.025 0.000 0.871 131 E CB -1.327 28.350 29.700 -0.039 0.000 0.863 131 E HN 0.651 nan 8.360 nan 0.000 0.520 132 G N 0.775 109.214 108.800 -0.601 0.000 2.578 132 G HA2 -0.083 3.877 3.960 0.000 0.000 0.275 132 G HA3 -0.083 3.877 3.960 0.000 0.000 0.275 132 G C 0.655 175.190 174.900 -0.608 0.000 1.271 132 G CA 0.976 45.293 45.100 -1.305 0.000 0.941 132 G HN 1.317 nan 8.290 nan 0.000 0.564 133 G N -2.481 106.001 108.800 -0.530 0.000 2.512 133 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 133 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 133 G C -0.192 174.582 174.900 -0.210 0.000 1.295 133 G CA 0.456 45.410 45.100 -0.242 0.000 0.934 133 G HN 1.668 nan 8.290 nan 0.000 0.554 134 H N 1.040 120.090 119.070 -0.033 0.000 2.690 134 H HA 0.513 5.069 4.556 0.000 0.000 0.314 134 H C 1.184 176.440 175.328 -0.121 0.000 1.069 134 H CA 0.401 56.416 56.048 -0.056 0.000 1.436 134 H CB 0.970 30.655 29.762 -0.127 0.000 1.462 134 H HN 0.979 nan 8.280 nan 0.000 0.511 135 A N 3.634 126.434 122.820 -0.033 0.000 2.507 135 A HA 0.076 4.396 4.320 0.000 0.000 0.235 135 A C 0.444 177.993 177.584 -0.058 0.000 1.070 135 A CA -0.051 51.936 52.037 -0.083 0.000 0.768 135 A CB 0.039 18.983 19.000 -0.093 0.000 1.011 135 A HN 0.705 nan 8.150 nan 0.000 0.502 136 T N 2.846 117.350 114.554 -0.084 0.000 2.729 136 T HA 0.274 4.624 4.350 0.000 0.000 0.296 136 T C 0.224 174.894 174.700 -0.050 0.000 0.928 136 T CA -0.004 62.059 62.100 -0.061 0.000 1.045 136 T CB 0.463 69.286 68.868 -0.074 0.000 0.902 136 T HN 0.679 nan 8.240 nan 0.000 0.500 137 Q N 3.498 123.295 119.800 -0.005 0.000 2.314 137 Q HA 0.293 4.633 4.340 0.000 0.000 0.258 137 Q C 0.153 176.145 176.000 -0.013 0.000 0.954 137 Q CA -0.302 55.514 55.803 0.022 0.000 0.890 137 Q CB 0.565 29.367 28.738 0.106 0.000 1.210 137 Q HN 0.715 nan 8.270 nan 0.000 0.410 138 L N 1.796 122.975 121.223 -0.073 0.000 2.547 138 L HA 0.498 4.838 4.340 0.000 0.000 0.218 138 L C 0.151 176.921 176.870 -0.166 0.000 1.048 138 L CA 0.176 54.893 54.840 -0.205 0.000 0.859 138 L CB 0.725 42.473 42.059 -0.519 0.000 1.128 138 L HN 0.666 nan 8.230 nan 0.000 0.483 139 A N -0.464 122.329 122.820 -0.045 0.000 2.577 139 A HA 0.522 4.842 4.320 0.000 0.000 0.297 139 A C 0.002 177.778 177.584 0.320 0.000 1.060 139 A CA 0.146 52.257 52.037 0.124 0.000 0.697 139 A CB 0.884 19.992 19.000 0.180 0.000 1.281 139 A HN 0.113 nan 8.150 nan 0.000 0.402 140 T N -2.136 112.440 114.554 0.036 0.000 3.041 140 T HA 0.496 4.846 4.350 0.000 0.000 0.276 140 T C 0.463 174.406 174.700 -1.262 0.000 0.948 140 T CA 0.746 62.626 62.100 -0.367 0.000 0.885 140 T CB -0.469 68.241 68.868 -0.263 0.000 1.175 140 T HN 1.668 nan 8.240 nan 0.000 0.529 141 S N -0.147 114.855 115.700 -1.164 0.000 2.656 141 S HA 0.830 5.300 4.470 0.000 0.000 0.273 141 S C -1.629 172.654 174.600 -0.528 0.000 1.168 141 S CA -0.795 56.747 58.200 -1.097 0.000 0.817 141 S CB 2.107 65.013 63.200 -0.490 0.000 1.146 141 S HN 0.470 nan 8.310 nan 0.000 0.475 142 V N 0.461 120.220 119.914 -0.258 0.000 3.077 142 V HA 0.473 4.593 4.120 0.000 0.000 0.299 142 V C -1.318 174.763 176.094 -0.021 0.000 1.276 142 V CA -0.459 61.844 62.300 0.004 0.000 0.993 142 V CB 1.826 33.766 31.823 0.194 0.000 1.076 142 V HN 1.039 nan 8.190 nan 0.000 0.434 143 D N 3.892 124.293 120.400 0.002 0.000 2.845 143 D HA -0.185 4.455 4.640 0.000 0.000 0.229 143 D C 1.137 177.419 176.300 -0.030 0.000 1.170 143 D CA 2.480 56.476 54.000 -0.006 0.000 0.717 143 D CB -1.172 39.630 40.800 0.004 0.000 1.073 143 D HN 1.820 nan 8.370 nan 0.000 0.424 144 G N -2.313 106.453 108.800 -0.057 0.000 2.143 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.249 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.249 144 G C 0.226 175.070 174.900 -0.094 0.000 0.981 144 G CA 0.171 45.227 45.100 -0.072 0.000 0.665 144 G HN 0.649 nan 8.290 nan 0.000 0.528 145 V N 1.927 121.774 119.914 -0.113 0.000 2.313 145 V HA 0.423 4.543 4.120 0.000 0.000 0.278 145 V C -1.709 174.254 176.094 -0.219 0.000 1.017 145 V CA -1.709 60.521 62.300 -0.116 0.000 0.823 145 V CB 1.768 33.556 31.823 -0.058 0.000 1.010 145 V HN 0.090 nan 8.190 nan 0.000 0.443 146 P HA 0.091 nan 4.420 nan 0.000 0.267 146 P C -0.446 176.678 177.300 -0.293 0.000 1.200 146 P CA -0.023 62.839 63.100 -0.397 0.000 0.772 146 P CB 0.267 31.823 31.700 -0.240 0.000 0.855 147 F N 1.635 121.509 119.950 -0.128 0.000 2.450 147 F HA 0.207 4.734 4.527 0.000 0.000 0.339 147 F C 1.708 177.541 175.800 0.054 0.000 1.146 147 F CA 0.157 58.147 58.000 -0.017 0.000 1.267 147 F CB 0.104 39.141 39.000 0.062 0.000 1.178 147 F HN 0.247 nan 8.300 nan 0.000 0.585 148 K N 0.799 121.393 120.400 0.324 0.000 2.329 148 K HA 0.081 4.401 4.320 0.000 0.000 0.198 148 K C -1.007 175.774 176.600 0.301 0.000 1.085 148 K CA 0.509 56.946 56.287 0.251 0.000 0.961 148 K CB 0.270 32.869 32.500 0.165 0.000 0.971 148 K HN 0.625 nan 8.250 nan 0.000 0.502 149 W N 2.073 123.418 121.300 0.075 0.000 2.362 149 W HA 0.339 4.999 4.660 0.000 0.000 0.286 149 W C -1.674 174.861 176.519 0.026 0.000 1.036 149 W CA -1.561 55.771 57.345 -0.021 0.000 1.236 149 W CB -0.181 29.228 29.460 -0.086 0.000 1.142 149 W HN -0.187 nan 8.180 nan 0.000 0.317 150 L N 5.176 126.610 121.223 0.352 0.000 2.456 150 L HA 0.003 4.343 4.340 0.000 0.000 0.272 150 L C 0.520 177.495 176.870 0.174 0.000 1.189 150 L CA 0.429 55.373 54.840 0.173 0.000 0.846 150 L CB 0.541 42.692 42.059 0.152 0.000 1.111 150 L HN 0.492 nan 8.230 nan 0.000 0.475 151 Y N 2.015 122.240 120.300 -0.125 0.000 2.769 151 Y HA 0.437 4.987 4.550 0.000 0.000 0.266 151 Y C 0.651 176.540 175.900 -0.018 0.000 1.091 151 Y CA 0.284 58.264 58.100 -0.200 0.000 1.272 151 Y CB 0.712 38.867 38.460 -0.508 0.000 1.469 151 Y HN 0.564 nan 8.280 nan 0.000 0.475 152 A N 0.261 123.159 122.820 0.129 0.000 2.380 152 A HA 0.732 5.052 4.320 0.000 0.000 0.315 152 A C -1.753 175.913 177.584 0.137 0.000 1.101 152 A CA -0.476 51.620 52.037 0.098 0.000 0.771 152 A CB 1.636 20.718 19.000 0.135 0.000 1.287 152 A HN 0.096 nan 8.150 nan 0.000 0.436 153 V N 0.005 119.989 119.914 0.117 0.000 3.087 153 V HA 0.884 5.004 4.120 0.000 0.000 0.306 153 V C -0.642 175.528 176.094 0.127 0.000 1.187 153 V CA 0.491 62.877 62.300 0.142 0.000 0.999 153 V CB 2.469 34.335 31.823 0.071 0.000 1.049 153 V HN 1.554 nan 8.190 nan 0.000 0.431 154 T N 3.210 117.851 114.554 0.144 0.000 2.889 154 T HA 0.666 5.016 4.350 0.000 0.000 0.315 154 T C -1.892 172.869 174.700 0.101 0.000 1.291 154 T CA -0.287 61.893 62.100 0.132 0.000 1.028 154 T CB 1.642 70.604 68.868 0.158 0.000 1.235 154 T HN 0.791 nan 8.240 nan 0.000 0.491 155 V N 3.582 123.538 119.914 0.070 0.000 2.448 155 V HA 0.452 4.572 4.120 0.000 0.000 0.295 155 V C -0.189 175.956 176.094 0.086 0.000 1.025 155 V CA -0.923 61.381 62.300 0.008 0.000 0.859 155 V CB 1.505 33.307 31.823 -0.035 0.000 0.988 155 V HN 0.951 nan 8.190 nan 0.000 0.431 156 D N 4.278 124.753 120.400 0.126 0.000 2.383 156 D HA 0.092 4.732 4.640 0.000 0.000 0.245 156 D C 1.378 177.722 176.300 0.073 0.000 1.263 156 D CA 0.011 54.086 54.000 0.126 0.000 0.936 156 D CB 1.065 42.003 40.800 0.230 0.000 1.053 156 D HN 0.494 nan 8.370 nan 0.000 0.507 157 Q N 3.306 123.144 119.800 0.064 0.000 2.173 157 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 157 Q C 1.770 177.801 176.000 0.050 0.000 0.989 157 Q CA 1.109 56.950 55.803 0.063 0.000 0.872 157 Q CB -0.221 28.555 28.738 0.063 0.000 0.909 157 Q HN 0.606 nan 8.270 nan 0.000 0.420 158 R N 0.636 121.160 120.500 0.040 0.000 2.075 158 R HA -0.104 4.236 4.340 0.000 0.000 0.232 158 R C 1.948 178.271 176.300 0.038 0.000 1.126 158 R CA 1.899 58.020 56.100 0.034 0.000 0.963 158 R CB 0.040 30.355 30.300 0.024 0.000 0.858 158 R HN 0.417 nan 8.270 nan 0.000 0.435 159 T N -4.826 109.756 114.554 0.046 0.000 2.990 159 T HA 0.238 4.588 4.350 0.000 0.000 0.249 159 T C 1.337 176.047 174.700 0.016 0.000 1.039 159 T CA 0.586 62.709 62.100 0.038 0.000 1.036 159 T CB 0.743 69.647 68.868 0.060 0.000 0.994 159 T HN 0.387 nan 8.240 nan 0.000 0.489 160 G N 1.955 110.766 108.800 0.018 0.000 2.184 160 G HA2 -0.205 3.755 3.960 0.000 0.000 0.264 160 G HA3 -0.205 3.755 3.960 0.000 0.000 0.264 160 G C 0.076 174.913 174.900 -0.105 0.000 0.975 160 G CA 0.101 45.192 45.100 -0.014 0.000 0.642 160 G HN 0.580 nan 8.290 nan 0.000 0.536 161 I N 1.108 121.618 120.570 -0.099 0.000 2.648 161 I HA 0.279 4.449 4.170 0.000 0.000 0.284 161 I C 1.012 176.916 176.117 -0.355 0.000 1.153 161 I CA -0.645 60.497 61.300 -0.263 0.000 1.426 161 I CB 0.865 38.686 38.000 -0.299 0.000 1.381 161 I HN -0.088 nan 8.210 nan 0.000 0.571 162 V N 7.942 127.586 119.914 -0.450 0.000 2.394 162 V HA 0.303 4.423 4.120 0.000 0.000 0.282 162 V C -0.512 175.388 176.094 -0.323 0.000 1.031 162 V CA -0.598 61.483 62.300 -0.366 0.000 0.881 162 V CB 0.939 32.472 31.823 -0.484 0.000 0.982 162 V HN 0.426 nan 8.190 nan 0.000 0.451 163 Y N 5.727 126.105 120.300 0.130 0.000 2.377 163 Y HA 0.777 5.327 4.550 0.000 0.000 0.339 163 Y C -0.019 176.073 175.900 0.319 0.000 1.011 163 Y CA -0.791 57.432 58.100 0.204 0.000 1.093 163 Y CB 1.589 40.080 38.460 0.053 0.000 1.201 163 Y HN 0.680 nan 8.280 nan 0.000 0.455 164 F N -1.613 118.364 119.950 0.046 0.000 2.711 164 F HA 0.835 5.362 4.527 0.000 0.000 0.313 164 F C -1.008 174.756 175.800 -0.060 0.000 1.141 164 F CA -1.118 56.869 58.000 -0.023 0.000 0.941 164 F CB 1.814 40.760 39.000 -0.089 0.000 1.349 164 F HN 0.233 nan 8.300 nan 0.000 0.464 165 T N 0.317 114.849 114.554 -0.035 0.000 2.893 165 T HA 0.427 4.777 4.350 0.000 0.000 0.291 165 T C -2.075 172.538 174.700 -0.145 0.000 1.028 165 T CA -0.349 61.666 62.100 -0.141 0.000 0.995 165 T CB 1.747 70.589 68.868 -0.044 0.000 1.051 165 T HN 0.726 nan 8.240 nan 0.000 0.470 166 D N 1.213 121.498 120.400 -0.191 0.000 2.757 166 D HA 0.322 4.962 4.640 0.000 0.000 0.249 166 D C 0.921 177.127 176.300 -0.157 0.000 1.168 166 D CA -0.598 53.321 54.000 -0.135 0.000 0.870 166 D CB 1.821 42.566 40.800 -0.091 0.000 1.411 166 D HN 0.254 nan 8.370 nan 0.000 0.525 167 V N 1.982 121.744 119.914 -0.253 0.000 2.788 167 V HA 0.257 4.377 4.120 0.000 0.000 0.251 167 V C 0.456 176.482 176.094 -0.112 0.000 1.068 167 V CA 1.365 63.468 62.300 -0.328 0.000 1.090 167 V CB 0.066 31.451 31.823 -0.731 0.000 0.710 167 V HN 0.370 nan 8.190 nan 0.000 0.467 168 S N -1.142 114.570 115.700 0.019 0.000 2.556 168 S HA 0.546 5.016 4.470 0.000 0.000 0.271 168 S C 0.556 175.212 174.600 0.092 0.000 1.135 168 S CA 0.158 58.415 58.200 0.095 0.000 0.858 168 S CB 2.046 65.378 63.200 0.219 0.000 1.114 168 S HN 0.663 nan 8.310 nan 0.000 0.468 169 T N 1.006 115.590 114.554 0.050 0.000 3.040 169 T HA 0.344 4.694 4.350 0.000 0.000 0.250 169 T C 1.348 176.026 174.700 -0.037 0.000 1.058 169 T CA 0.060 62.177 62.100 0.028 0.000 0.988 169 T CB -0.149 68.725 68.868 0.011 0.000 0.993 169 T HN 0.419 nan 8.240 nan 0.000 0.519 170 L N -1.409 119.751 121.223 -0.105 0.000 2.347 170 L HA 0.430 4.771 4.340 0.000 0.000 0.196 170 L C -0.030 176.567 176.870 -0.454 0.000 1.072 170 L CA 0.041 54.651 54.840 -0.382 0.000 0.817 170 L CB 0.263 41.915 42.059 -0.678 0.000 1.029 170 L HN 0.181 nan 8.230 nan 0.000 0.478 171 Y N 0.405 120.763 120.300 0.096 0.000 2.446 171 Y HA 0.347 4.897 4.550 0.000 0.000 0.338 171 Y C -0.126 175.862 175.900 0.147 0.000 1.055 171 Y CA -1.790 56.373 58.100 0.106 0.000 1.101 171 Y CB 1.051 39.578 38.460 0.112 0.000 1.221 171 Y HN 0.102 nan 8.280 nan 0.000 0.460 172 D N -1.243 119.282 120.400 0.208 0.000 2.627 172 D HA 0.187 4.827 4.640 0.000 0.000 0.259 172 D C 0.527 176.610 176.300 -0.362 0.000 1.164 172 D CA -0.414 53.580 54.000 -0.011 0.000 1.087 172 D CB 0.338 41.065 40.800 -0.122 0.000 1.217 172 D HN 0.385 nan 8.370 nan 0.000 0.630 173 D N -1.064 118.752 120.400 -0.973 0.000 2.585 173 D HA -0.244 4.396 4.640 0.000 0.000 0.190 173 D C 1.201 177.222 176.300 -0.465 0.000 1.057 173 D CA 1.588 54.954 54.000 -1.056 0.000 0.900 173 D CB 0.034 40.650 40.800 -0.307 0.000 0.900 173 D HN 0.407 nan 8.370 nan 0.000 0.463 174 R N -1.422 118.971 120.500 -0.179 0.000 2.507 174 R HA 0.364 4.704 4.340 0.000 0.000 0.298 174 R C 1.390 177.684 176.300 -0.010 0.000 0.999 174 R CA 0.409 56.479 56.100 -0.050 0.000 1.082 174 R CB 0.765 31.070 30.300 0.009 0.000 1.246 174 R HN 0.046 nan 8.270 nan 0.000 0.553 175 G N 0.052 108.846 108.800 -0.011 0.000 3.228 175 G HA2 0.033 3.993 3.960 0.000 0.000 0.245 175 G HA3 0.033 3.993 3.960 0.000 0.000 0.245 175 G C 1.153 176.012 174.900 -0.068 0.000 1.051 175 G CA -0.208 44.900 45.100 0.014 0.000 0.809 175 G HN 0.010 nan 8.290 nan 0.000 0.531 176 V N 0.996 120.920 119.914 0.018 0.000 2.277 176 V HA -0.355 3.765 4.120 0.000 0.000 0.253 176 V C 2.853 178.921 176.094 -0.044 0.000 1.067 176 V CA 2.619 64.946 62.300 0.044 0.000 1.047 176 V CB -0.453 31.425 31.823 0.092 0.000 0.649 176 V HN 0.490 nan 8.190 nan 0.000 0.447 177 Q N -0.444 119.337 119.800 -0.032 0.000 2.077 177 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 177 Q C 2.167 178.103 176.000 -0.106 0.000 0.989 177 Q CA 2.191 57.979 55.803 -0.026 0.000 0.853 177 Q CB -0.285 28.469 28.738 0.027 0.000 0.907 177 Q HN 0.686 nan 8.270 nan 0.000 0.418 178 Q N -0.032 119.627 119.800 -0.235 0.000 2.002 178 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 178 Q C 2.034 177.782 176.000 -0.419 0.000 0.988 178 Q CA 1.820 57.345 55.803 -0.463 0.000 0.843 178 Q CB -0.485 27.580 28.738 -1.121 0.000 0.908 178 Q HN 0.406 nan 8.270 nan 0.000 0.420 179 I N 0.027 120.352 120.570 -0.409 0.000 2.087 179 I HA -0.346 3.824 4.170 0.000 0.000 0.240 179 I C 2.057 178.130 176.117 -0.072 0.000 1.054 179 I CA 1.552 62.760 61.300 -0.154 0.000 1.311 179 I CB -0.824 37.151 38.000 -0.041 0.000 1.024 179 I HN 0.345 nan 8.210 nan 0.000 0.402 180 M N 0.058 119.613 119.600 -0.075 0.000 2.065 180 M HA -0.207 4.273 4.480 0.000 0.000 0.259 180 M C 2.012 178.303 176.300 -0.015 0.000 1.071 180 M CA 1.774 57.052 55.300 -0.036 0.000 1.109 180 M CB -1.596 30.976 32.600 -0.046 0.000 1.313 180 M HN 0.191 nan 8.290 nan 0.000 0.408 181 D N 0.728 121.109 120.400 -0.032 0.000 2.103 181 D HA -0.138 4.502 4.640 0.000 0.000 0.190 181 D C 1.988 178.294 176.300 0.010 0.000 0.997 181 D CA 2.446 56.442 54.000 -0.007 0.000 0.833 181 D CB -0.575 40.217 40.800 -0.013 0.000 0.961 181 D HN 0.503 nan 8.370 nan 0.000 0.447 182 T N -2.294 112.258 114.554 -0.003 0.000 3.113 182 T HA 0.002 4.352 4.350 0.000 0.000 0.263 182 T C 0.916 175.663 174.700 0.078 0.000 1.143 182 T CA 0.819 62.948 62.100 0.048 0.000 1.090 182 T CB -0.158 68.764 68.868 0.091 0.000 0.922 182 T HN -0.024 nan 8.240 nan 0.000 0.521 183 S N 1.513 117.261 115.700 0.081 0.000 3.550 183 S HA -0.157 4.313 4.470 0.000 0.000 0.372 183 S C -0.083 174.648 174.600 0.218 0.000 0.966 183 S CA 0.470 58.767 58.200 0.161 0.000 1.229 183 S CB -2.154 61.159 63.200 0.188 0.000 0.917 183 S HN 0.890 nan 8.310 nan 0.000 0.496 184 D N 1.481 121.980 120.400 0.165 0.000 2.662 184 D HA -0.005 4.635 4.640 0.000 0.000 0.233 184 D C 0.394 176.813 176.300 0.199 0.000 1.129 184 D CA 0.949 55.053 54.000 0.173 0.000 0.851 184 D CB 0.339 41.257 40.800 0.196 0.000 1.152 184 D HN 0.475 nan 8.370 nan 0.000 0.507 185 K N 2.194 122.648 120.400 0.090 0.000 3.082 185 K HA 0.170 4.490 4.320 0.000 0.000 0.203 185 K C 0.118 176.725 176.600 0.011 0.000 1.177 185 K CA -0.239 56.058 56.287 0.018 0.000 1.041 185 K CB 0.089 32.479 32.500 -0.183 0.000 1.312 185 K HN 0.433 nan 8.250 nan 0.000 0.526 186 T N -2.962 111.614 114.554 0.037 0.000 3.337 186 T HA 0.249 4.599 4.350 0.000 0.000 0.299 186 T C 0.763 175.467 174.700 0.007 0.000 0.998 186 T CA -0.526 61.584 62.100 0.018 0.000 0.948 186 T CB 0.662 69.545 68.868 0.024 0.000 1.170 186 T HN 0.210 nan 8.240 nan 0.000 0.508 187 G N 1.294 110.089 108.800 -0.009 0.000 2.664 187 G HA2 0.537 4.497 3.960 0.000 0.000 0.242 187 G HA3 0.537 4.497 3.960 0.000 0.000 0.242 187 G C -0.553 174.315 174.900 -0.053 0.000 1.225 187 G CA -0.753 44.317 45.100 -0.049 0.000 0.849 187 G HN 0.545 nan 8.290 nan 0.000 0.581 188 R N -0.379 120.068 120.500 -0.087 0.000 2.564 188 R HA 0.281 4.621 4.340 0.000 0.000 0.284 188 R C -1.462 174.725 176.300 -0.188 0.000 1.031 188 R CA -0.942 55.093 56.100 -0.108 0.000 0.904 188 R CB 2.069 32.327 30.300 -0.070 0.000 1.199 188 R HN 0.390 nan 8.270 nan 0.000 0.443 189 L N 5.189 126.297 121.223 -0.192 0.000 2.265 189 L HA 0.557 4.897 4.340 0.000 0.000 0.288 189 L C -0.971 175.709 176.870 -0.317 0.000 1.058 189 L CA 0.072 54.762 54.840 -0.250 0.000 0.809 189 L CB 0.682 42.610 42.059 -0.218 0.000 1.179 189 L HN 0.544 nan 8.230 nan 0.000 0.429 190 I N 4.325 124.604 120.570 -0.485 0.000 2.730 190 I HA 0.493 4.663 4.170 0.000 0.000 0.298 190 I C -0.854 175.014 176.117 -0.416 0.000 1.089 190 I CA -1.040 59.917 61.300 -0.571 0.000 1.041 190 I CB 2.227 39.568 38.000 -1.098 0.000 1.235 190 I HN 0.594 nan 8.210 nan 0.000 0.423 191 K N 3.462 123.799 120.400 -0.106 0.000 2.259 191 K HA 0.596 4.916 4.320 0.000 0.000 0.249 191 K C -1.655 175.088 176.600 0.238 0.000 0.942 191 K CA -0.791 55.486 56.287 -0.015 0.000 0.816 191 K CB 2.226 34.607 32.500 -0.198 0.000 1.155 191 K HN 0.526 nan 8.250 nan 0.000 0.428 192 Y N 1.385 121.709 120.300 0.041 0.000 2.361 192 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 192 Y C -1.466 174.346 175.900 -0.147 0.000 0.965 192 Y CA -1.066 57.033 58.100 -0.002 0.000 1.091 192 Y CB 1.918 40.354 38.460 -0.040 0.000 1.182 192 Y HN 0.837 nan 8.280 nan 0.000 0.450 193 D N 8.576 128.527 120.400 -0.748 0.000 2.473 193 D HA 0.320 4.960 4.640 0.000 0.000 0.226 193 D C -2.075 173.763 176.300 -0.770 0.000 1.089 193 D CA -2.455 51.193 54.000 -0.587 0.000 0.883 193 D CB 1.862 42.470 40.800 -0.321 0.000 1.029 193 D HN 0.362 nan 8.370 nan 0.000 0.517 194 P HA -0.184 nan 4.420 nan 0.000 0.218 194 P C 1.391 178.613 177.300 -0.130 0.000 1.146 194 P CA 1.166 64.146 63.100 -0.200 0.000 0.813 194 P CB 0.297 32.033 31.700 0.061 0.000 0.778 195 S N -1.616 114.000 115.700 -0.139 0.000 2.377 195 S HA -0.112 4.358 4.470 0.000 0.000 0.223 195 S C 1.992 176.544 174.600 -0.080 0.000 1.030 195 S CA 1.791 59.946 58.200 -0.074 0.000 0.970 195 S CB -1.809 61.356 63.200 -0.057 0.000 0.830 195 S HN 0.274 nan 8.310 nan 0.000 0.473 196 T N -1.286 113.188 114.554 -0.133 0.000 3.051 196 T HA 0.262 4.612 4.350 0.000 0.000 0.255 196 T C 0.698 175.340 174.700 -0.097 0.000 1.085 196 T CA 0.503 62.545 62.100 -0.097 0.000 1.109 196 T CB -0.637 68.178 68.868 -0.088 0.000 0.921 196 T HN 0.491 nan 8.240 nan 0.000 0.488 197 K N 0.729 121.006 120.400 -0.204 0.000 3.281 197 K HA -0.137 4.183 4.320 0.000 0.000 0.295 197 K C -0.530 176.080 176.600 0.017 0.000 1.233 197 K CA 0.786 57.019 56.287 -0.091 0.000 0.866 197 K CB -1.645 30.907 32.500 0.087 0.000 1.265 197 K HN 0.648 nan 8.250 nan 0.000 0.482 198 E N 0.658 120.782 120.200 -0.127 0.000 2.191 198 E HA 0.238 4.588 4.350 0.000 0.000 0.274 198 E C -0.471 176.185 176.600 0.094 0.000 0.948 198 E CA -0.500 55.915 56.400 0.024 0.000 0.802 198 E CB 1.483 31.183 29.700 0.001 0.000 1.137 198 E HN 0.002 nan 8.360 nan 0.000 0.397 199 T N 1.856 116.546 114.554 0.227 0.000 2.799 199 T HA 0.319 4.669 4.350 0.000 0.000 0.286 199 T C -0.296 174.507 174.700 0.172 0.000 0.973 199 T CA -0.382 61.904 62.100 0.310 0.000 1.035 199 T CB 1.246 70.343 68.868 0.381 0.000 0.932 199 T HN 0.227 nan 8.240 nan 0.000 0.469 200 T N 3.477 118.111 114.554 0.134 0.000 2.840 200 T HA 0.390 4.740 4.350 0.000 0.000 0.287 200 T C -0.384 174.333 174.700 0.028 0.000 0.991 200 T CA -0.604 61.538 62.100 0.070 0.000 0.964 200 T CB 0.938 69.838 68.868 0.053 0.000 0.954 200 T HN 0.427 nan 8.240 nan 0.000 0.438 201 L N 5.410 126.646 121.223 0.023 0.000 2.433 201 L HA 0.298 4.638 4.340 0.000 0.000 0.275 201 L C 0.671 177.517 176.870 -0.040 0.000 1.128 201 L CA 0.459 55.286 54.840 -0.021 0.000 0.875 201 L CB 0.030 42.090 42.059 0.002 0.000 1.171 201 L HN 0.743 nan 8.230 nan 0.000 0.463 202 L N 4.850 125.992 121.223 -0.135 0.000 2.189 202 L HA 0.210 4.550 4.340 0.000 0.000 0.199 202 L C 0.065 176.833 176.870 -0.169 0.000 1.074 202 L CA 0.351 55.043 54.840 -0.247 0.000 0.783 202 L CB -0.056 41.627 42.059 -0.626 0.000 0.955 202 L HN 0.435 nan 8.230 nan 0.000 0.460 203 L N 0.142 121.262 121.223 -0.171 0.000 2.422 203 L HA 0.422 4.762 4.340 0.000 0.000 0.264 203 L C -0.903 175.932 176.870 -0.059 0.000 0.984 203 L CA -0.653 54.146 54.840 -0.068 0.000 0.819 203 L CB 2.318 44.336 42.059 -0.067 0.000 1.330 203 L HN 0.071 nan 8.230 nan 0.000 0.410 204 K N 0.154 120.541 120.400 -0.022 0.000 2.433 204 K HA 0.579 4.899 4.320 0.000 0.000 0.252 204 K C -0.491 176.100 176.600 -0.015 0.000 1.015 204 K CA -0.746 55.529 56.287 -0.020 0.000 0.860 204 K CB 1.951 34.446 32.500 -0.007 0.000 1.359 204 K HN 0.504 nan 8.250 nan 0.000 0.452 205 E N 0.378 120.569 120.200 -0.015 0.000 2.389 205 E HA -0.177 4.173 4.350 0.000 0.000 0.243 205 E C -0.902 175.686 176.600 -0.020 0.000 1.154 205 E CA 0.334 56.723 56.400 -0.018 0.000 0.723 205 E CB -1.195 28.493 29.700 -0.021 0.000 1.261 205 E HN 0.399 nan 8.360 nan 0.000 0.390 206 L N 0.246 121.460 121.223 -0.015 0.000 2.395 206 L HA 0.227 4.567 4.340 0.000 0.000 0.269 206 L C 0.989 177.889 176.870 0.050 0.000 1.133 206 L CA -0.523 54.316 54.840 -0.002 0.000 0.812 206 L CB 0.391 42.431 42.059 -0.032 0.000 1.125 206 L HN 0.147 nan 8.230 nan 0.000 0.452 207 H N 2.805 121.837 119.070 -0.062 0.000 2.745 207 H HA 0.225 4.781 4.556 0.000 0.000 0.235 207 H C -0.543 174.740 175.328 -0.076 0.000 1.815 207 H CA -0.705 55.307 56.048 -0.061 0.000 1.321 207 H CB -0.540 29.183 29.762 -0.064 0.000 1.716 207 H HN 0.332 nan 8.280 nan 0.000 0.546 208 V N 3.780 123.700 119.914 0.010 0.000 5.999 208 V HA -0.188 3.932 4.120 0.000 0.000 0.275 208 V C -2.367 173.599 176.094 -0.213 0.000 0.606 208 V CA 0.099 62.302 62.300 -0.162 0.000 0.836 208 V CB -1.273 30.438 31.823 -0.187 0.000 0.869 208 V HN 0.658 nan 8.190 nan 0.000 0.497 209 P HA 0.243 nan 4.420 nan 0.000 0.269 209 P C 1.095 178.233 177.300 -0.271 0.000 1.252 209 P CA 1.175 64.168 63.100 -0.179 0.000 0.780 209 P CB 1.270 32.881 31.700 -0.147 0.000 0.829 210 G N 3.611 112.305 108.800 -0.175 0.000 2.688 210 G HA2 0.187 4.147 3.960 0.000 0.000 0.211 210 G HA3 0.187 4.147 3.960 0.000 0.000 0.211 210 G C 0.573 175.500 174.900 0.046 0.000 1.399 210 G CA 0.574 45.593 45.100 -0.134 0.000 0.901 210 G HN 0.623 nan 8.290 nan 0.000 0.555 211 G N -1.491 107.359 108.800 0.082 0.000 2.601 211 G HA2 0.690 4.650 3.960 0.000 0.000 0.317 211 G HA3 0.690 4.650 3.960 0.000 0.000 0.317 211 G C -1.192 173.756 174.900 0.079 0.000 1.246 211 G CA 0.128 45.299 45.100 0.118 0.000 1.012 211 G HN 1.171 nan 8.290 nan 0.000 0.494 212 A N -0.193 122.684 122.820 0.095 0.000 2.459 212 A HA 0.744 5.064 4.320 0.000 0.000 0.296 212 A C -1.146 176.497 177.584 0.099 0.000 1.039 212 A CA -0.463 51.616 52.037 0.071 0.000 0.698 212 A CB 2.231 21.270 19.000 0.065 0.000 1.261 212 A HN 0.725 nan 8.150 nan 0.000 0.405 213 E N 1.025 121.269 120.200 0.073 0.000 2.331 213 E HA 0.549 4.899 4.350 0.000 0.000 0.275 213 E C -1.720 174.887 176.600 0.011 0.000 0.895 213 E CA -0.453 56.014 56.400 0.112 0.000 0.753 213 E CB 2.173 32.023 29.700 0.251 0.000 1.216 213 E HN 0.967 nan 8.360 nan 0.000 0.434 214 V N 3.474 123.370 119.914 -0.031 0.000 2.644 214 V HA 0.577 4.697 4.120 0.000 0.000 0.295 214 V C -0.162 175.830 176.094 -0.169 0.000 1.053 214 V CA 0.200 62.366 62.300 -0.223 0.000 0.987 214 V CB 1.497 33.192 31.823 -0.214 0.000 1.006 214 V HN 0.876 nan 8.190 nan 0.000 0.472 215 S N 5.293 120.650 115.700 -0.572 0.000 2.584 215 S HA 0.370 4.840 4.470 0.000 0.000 0.270 215 S C 1.274 175.683 174.600 -0.318 0.000 1.346 215 S CA 0.095 57.931 58.200 -0.606 0.000 1.018 215 S CB 1.345 63.594 63.200 -1.584 0.000 0.899 215 S HN 1.542 nan 8.310 nan 0.000 0.542 216 A N 1.152 123.830 122.820 -0.237 0.000 2.125 216 A HA -0.052 4.268 4.320 0.000 0.000 0.219 216 A C 1.496 179.008 177.584 -0.121 0.000 1.156 216 A CA 1.400 53.337 52.037 -0.168 0.000 0.671 216 A CB -0.672 18.221 19.000 -0.178 0.000 0.794 216 A HN 0.960 nan 8.150 nan 0.000 0.459 217 D N -2.862 117.458 120.400 -0.134 0.000 2.479 217 D HA 0.169 4.809 4.640 0.000 0.000 0.218 217 D C 0.366 176.628 176.300 -0.063 0.000 1.177 217 D CA 0.730 54.688 54.000 -0.068 0.000 0.830 217 D CB -0.401 40.384 40.800 -0.025 0.000 1.014 217 D HN 0.119 nan 8.370 nan 0.000 0.503 218 S N -0.957 114.665 115.700 -0.130 0.000 3.084 218 S HA -0.261 4.209 4.470 0.000 0.000 0.277 218 S C 1.387 175.942 174.600 -0.076 0.000 1.295 218 S CA 1.040 59.181 58.200 -0.097 0.000 1.170 218 S CB -2.241 60.959 63.200 0.000 0.000 1.412 218 S HN 0.609 nan 8.310 nan 0.000 0.669 219 S N 0.507 116.154 115.700 -0.088 0.000 2.461 219 S HA 0.371 4.841 4.470 0.000 0.000 0.228 219 S C 0.371 175.062 174.600 0.152 0.000 1.005 219 S CA 0.585 58.855 58.200 0.116 0.000 0.942 219 S CB -0.477 62.883 63.200 0.267 0.000 0.776 219 S HN 1.229 nan 8.310 nan 0.000 0.514 220 F N -0.480 119.401 119.950 -0.113 0.000 2.719 220 F HA 0.730 5.257 4.527 0.000 0.000 0.309 220 F C -1.651 173.983 175.800 -0.277 0.000 1.138 220 F CA -1.921 55.908 58.000 -0.286 0.000 0.943 220 F CB 1.189 39.786 39.000 -0.671 0.000 1.304 220 F HN -0.038 nan 8.300 nan 0.000 0.445 221 V N 1.034 120.972 119.914 0.039 0.000 2.680 221 V HA 0.730 4.850 4.120 0.000 0.000 0.309 221 V C -0.593 175.527 176.094 0.044 0.000 1.052 221 V CA -1.007 61.237 62.300 -0.093 0.000 0.908 221 V CB 1.392 33.022 31.823 -0.321 0.000 1.001 221 V HN 0.944 nan 8.190 nan 0.000 0.431 222 L N 3.870 125.098 121.223 0.009 0.000 2.343 222 L HA 0.834 5.174 4.340 0.000 0.000 0.275 222 L C -0.180 176.670 176.870 -0.033 0.000 1.056 222 L CA -0.805 54.007 54.840 -0.048 0.000 0.804 222 L CB 1.799 43.796 42.059 -0.103 0.000 1.203 222 L HN 0.646 nan 8.230 nan 0.000 0.440 223 V N 1.427 121.317 119.914 -0.040 0.000 2.876 223 V HA 0.847 4.967 4.120 0.000 0.000 0.312 223 V C -0.520 175.561 176.094 -0.021 0.000 1.085 223 V CA -0.408 61.877 62.300 -0.025 0.000 0.945 223 V CB 2.007 33.801 31.823 -0.048 0.000 1.017 223 V HN 0.861 nan 8.190 nan 0.000 0.428 224 A N 4.409 127.229 122.820 -0.000 0.000 2.310 224 A HA 0.760 5.080 4.320 0.000 0.000 0.299 224 A C -0.188 177.379 177.584 -0.029 0.000 1.147 224 A CA -0.511 51.526 52.037 -0.000 0.000 0.818 224 A CB 0.526 19.555 19.000 0.048 0.000 1.096 224 A HN 0.895 nan 8.150 nan 0.000 0.495 225 E N 2.281 122.455 120.200 -0.042 0.000 2.149 225 E HA 0.185 4.535 4.350 0.000 0.000 0.255 225 E C -0.349 176.182 176.600 -0.114 0.000 0.888 225 E CA -0.396 55.971 56.400 -0.055 0.000 0.742 225 E CB 0.909 30.599 29.700 -0.018 0.000 1.164 225 E HN 0.700 nan 8.360 nan 0.000 0.422 226 F N 3.357 123.142 119.950 -0.274 0.000 2.120 226 F HA -0.188 4.339 4.527 0.000 0.000 0.300 226 F C 1.290 176.793 175.800 -0.495 0.000 1.095 226 F CA 1.611 59.419 58.000 -0.320 0.000 1.249 226 F CB 0.236 39.043 39.000 -0.322 0.000 0.995 226 F HN 0.401 nan 8.300 nan 0.000 0.480 227 L N -1.475 119.414 121.223 -0.556 0.000 2.567 227 L HA 0.063 4.403 4.340 0.000 0.000 0.225 227 L C 1.756 178.191 176.870 -0.724 0.000 1.119 227 L CA 0.391 54.697 54.840 -0.890 0.000 0.871 227 L CB -0.219 41.077 42.059 -1.271 0.000 1.036 227 L HN -0.017 nan 8.230 nan 0.000 0.459 228 S N -2.069 113.398 115.700 -0.389 0.000 2.539 228 S HA 0.094 4.564 4.470 0.000 0.000 0.221 228 S C -0.000 174.564 174.600 -0.059 0.000 0.987 228 S CA -0.340 57.838 58.200 -0.037 0.000 0.929 228 S CB -0.078 63.209 63.200 0.146 0.000 0.832 228 S HN 0.481 nan 8.310 nan 0.000 0.492 229 H N 1.874 120.859 119.070 -0.142 0.000 2.677 229 H HA -0.169 4.387 4.556 0.000 0.000 0.321 229 H C -0.017 175.240 175.328 -0.118 0.000 1.171 229 H CA 1.086 57.042 56.048 -0.153 0.000 1.139 229 H CB -1.658 28.021 29.762 -0.140 0.000 1.515 229 H HN 0.569 nan 8.280 nan 0.000 0.423 230 Q N -0.882 118.893 119.800 -0.042 0.000 2.472 230 Q HA 0.552 4.892 4.340 0.000 0.000 0.281 230 Q C -1.199 174.735 176.000 -0.109 0.000 0.997 230 Q CA -1.288 54.468 55.803 -0.079 0.000 0.828 230 Q CB 2.159 30.861 28.738 -0.061 0.000 1.443 230 Q HN 0.090 nan 8.270 nan 0.000 0.390 231 I N 1.771 122.228 120.570 -0.187 0.000 2.396 231 I HA 0.417 4.587 4.170 0.000 0.000 0.292 231 I C -0.079 175.936 176.117 -0.171 0.000 0.999 231 I CA -0.945 60.242 61.300 -0.189 0.000 1.310 231 I CB 1.255 39.059 38.000 -0.326 0.000 1.404 231 I HN 0.501 nan 8.210 nan 0.000 0.496 232 V N 6.228 126.068 119.914 -0.124 0.000 2.547 232 V HA 0.354 4.474 4.120 0.000 0.000 0.299 232 V C 0.277 176.277 176.094 -0.156 0.000 1.040 232 V CA -0.932 61.303 62.300 -0.108 0.000 0.913 232 V CB 2.164 33.959 31.823 -0.047 0.000 0.992 232 V HN 0.615 nan 8.190 nan 0.000 0.449 233 K N 3.742 124.009 120.400 -0.222 0.000 2.316 233 K HA 0.365 4.685 4.320 0.000 0.000 0.267 233 K C -1.577 174.872 176.600 -0.252 0.000 1.025 233 K CA -0.508 55.536 56.287 -0.405 0.000 0.896 233 K CB 0.932 32.959 32.500 -0.788 0.000 1.124 233 K HN 0.746 nan 8.250 nan 0.000 0.451 234 Y N 4.323 124.469 120.300 -0.257 0.000 2.330 234 Y HA 0.245 4.795 4.550 0.000 0.000 0.336 234 Y C -0.815 175.018 175.900 -0.112 0.000 1.036 234 Y CA -0.833 57.208 58.100 -0.099 0.000 1.125 234 Y CB 0.814 39.258 38.460 -0.027 0.000 1.194 234 Y HN 0.540 nan 8.280 nan 0.000 0.469 235 W N 8.613 129.769 121.300 -0.240 0.000 2.322 235 W HA 0.193 4.853 4.660 0.000 0.000 0.307 235 W C -0.129 176.335 176.519 -0.091 0.000 1.220 235 W CA -0.286 57.000 57.345 -0.097 0.000 1.210 235 W CB 1.389 30.772 29.460 -0.128 0.000 1.223 235 W HN 0.807 nan 8.180 nan 0.000 0.511 236 L N 1.835 123.235 121.223 0.295 0.000 2.298 236 L HA 0.069 4.409 4.340 0.000 0.000 0.209 236 L C 0.794 177.799 176.870 0.223 0.000 1.084 236 L CA 0.915 55.914 54.840 0.265 0.000 0.816 236 L CB -0.078 42.096 42.059 0.192 0.000 0.967 236 L HN 0.182 nan 8.230 nan 0.000 0.460 237 E N -0.497 119.865 120.200 0.271 0.000 2.392 237 E HA 0.632 4.982 4.350 0.000 0.000 0.269 237 E C -0.255 176.448 176.600 0.173 0.000 0.924 237 E CA 0.052 56.570 56.400 0.197 0.000 0.784 237 E CB 2.057 31.859 29.700 0.169 0.000 1.292 237 E HN 0.085 nan 8.360 nan 0.000 0.447 238 G N 1.149 109.989 108.800 0.066 0.000 2.710 238 G HA2 -0.159 3.801 3.960 0.000 0.000 0.668 238 G HA3 -0.159 3.801 3.960 0.000 0.000 0.668 238 G C -2.186 172.651 174.900 -0.105 0.000 1.320 238 G CA -0.406 44.678 45.100 -0.027 0.000 0.860 238 G HN 0.432 nan 8.290 nan 0.000 0.538 239 P HA 0.087 nan 4.420 nan 0.000 0.223 239 P C 1.299 178.463 177.300 -0.228 0.000 1.151 239 P CA 1.120 64.124 63.100 -0.159 0.000 0.787 239 P CB 0.095 31.707 31.700 -0.147 0.000 0.788 240 K N 0.110 120.263 120.400 -0.412 0.000 2.589 240 K HA 0.029 4.349 4.320 0.000 0.000 0.204 240 K C 0.615 177.076 176.600 -0.232 0.000 1.029 240 K CA -0.070 55.941 56.287 -0.461 0.000 1.177 240 K CB -0.193 31.698 32.500 -1.015 0.000 0.902 240 K HN 0.181 nan 8.250 nan 0.000 0.501 241 K N 0.488 120.809 120.400 -0.132 0.000 2.448 241 K HA -0.026 4.294 4.320 0.000 0.000 0.278 241 K C 0.752 177.287 176.600 -0.108 0.000 1.009 241 K CA 0.848 57.112 56.287 -0.037 0.000 0.995 241 K CB 0.311 32.812 32.500 0.001 0.000 0.917 241 K HN 0.354 nan 8.250 nan 0.000 0.481 242 G N 2.426 111.058 108.800 -0.280 0.000 2.179 242 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 242 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 242 G C -0.066 174.629 174.900 -0.342 0.000 1.010 242 G CA 0.595 45.467 45.100 -0.379 0.000 0.736 242 G HN 0.634 nan 8.290 nan 0.000 0.513 243 T N -0.042 114.302 114.554 -0.350 0.000 2.885 243 T HA 0.793 5.143 4.350 0.000 0.000 0.285 243 T C 0.146 174.830 174.700 -0.026 0.000 1.019 243 T CA 0.408 62.446 62.100 -0.104 0.000 1.010 243 T CB 1.902 70.747 68.868 -0.038 0.000 1.022 243 T HN 1.376 nan 8.240 nan 0.000 0.466 244 A N 2.516 125.391 122.820 0.091 0.000 2.374 244 A HA 0.829 5.149 4.320 0.000 0.000 0.317 244 A C -0.685 176.978 177.584 0.133 0.000 1.094 244 A CA -0.816 51.305 52.037 0.141 0.000 0.765 244 A CB 1.112 20.213 19.000 0.168 0.000 1.268 244 A HN 0.807 nan 8.150 nan 0.000 0.438 245 E N 1.151 121.417 120.200 0.109 0.000 2.367 245 E HA 0.500 4.850 4.350 0.000 0.000 0.273 245 E C -1.303 175.290 176.600 -0.013 0.000 0.903 245 E CA -0.970 55.475 56.400 0.075 0.000 0.764 245 E CB 1.647 31.437 29.700 0.150 0.000 1.252 245 E HN 0.240 nan 8.360 nan 0.000 0.446 246 V N 2.755 122.658 119.914 -0.018 0.000 2.479 246 V HA -0.059 4.061 4.120 0.000 0.000 0.281 246 V C 0.983 177.026 176.094 -0.086 0.000 1.031 246 V CA 0.159 62.424 62.300 -0.057 0.000 1.038 246 V CB 0.537 32.337 31.823 -0.040 0.000 0.981 246 V HN 0.681 nan 8.190 nan 0.000 0.478 247 L N 6.451 127.581 121.223 -0.154 0.000 2.221 247 L HA 0.447 4.787 4.340 0.000 0.000 0.202 247 L C 0.509 177.263 176.870 -0.192 0.000 1.074 247 L CA 1.388 56.115 54.840 -0.188 0.000 0.795 247 L CB 0.782 42.667 42.059 -0.291 0.000 0.960 247 L HN 0.523 nan 8.230 nan 0.000 0.458 248 V N -0.207 119.559 119.914 -0.247 0.000 2.966 248 V HA 0.307 4.427 4.120 0.000 0.000 0.288 248 V C -1.435 174.522 176.094 -0.227 0.000 1.380 248 V CA -0.955 61.191 62.300 -0.255 0.000 0.966 248 V CB 1.773 33.356 31.823 -0.400 0.000 1.115 248 V HN 0.015 nan 8.190 nan 0.000 0.436 249 K N 5.882 126.194 120.400 -0.147 0.000 2.276 249 K HA 0.601 4.921 4.320 0.000 0.000 0.285 249 K C -0.935 175.606 176.600 -0.099 0.000 1.062 249 K CA -0.162 56.066 56.287 -0.099 0.000 0.918 249 K CB 1.246 33.706 32.500 -0.067 0.000 1.055 249 K HN 0.647 nan 8.250 nan 0.000 0.477 250 I N 5.341 125.869 120.570 -0.070 0.000 2.582 250 I HA 0.225 4.395 4.170 0.000 0.000 0.292 250 I C -2.295 173.845 176.117 0.037 0.000 1.066 250 I CA -2.688 58.593 61.300 -0.032 0.000 1.053 250 I CB 2.710 40.684 38.000 -0.043 0.000 1.241 250 I HN 0.330 nan 8.210 nan 0.000 0.421 251 P HA 0.025 nan 4.420 nan 0.000 0.266 251 P C -0.852 176.527 177.300 0.132 0.000 1.215 251 P CA 0.192 63.347 63.100 0.091 0.000 0.763 251 P CB 0.156 31.842 31.700 -0.024 0.000 0.806 252 N N 0.917 119.681 118.700 0.108 0.000 2.650 252 N HA -0.134 4.606 4.740 0.000 0.000 0.272 252 N C -2.158 173.318 175.510 -0.057 0.000 1.058 252 N CA 0.418 53.159 53.050 -0.515 0.000 0.765 252 N CB -1.135 37.036 38.487 -0.527 0.000 0.902 252 N HN 0.416 nan 8.380 nan 0.000 0.551 253 P HA 0.172 nan 4.420 nan 0.000 0.276 253 P C 0.733 178.164 177.300 0.219 0.000 1.230 253 P CA 0.025 63.193 63.100 0.113 0.000 0.776 253 P CB 1.113 32.849 31.700 0.060 0.000 0.888 254 G N 2.933 111.822 108.800 0.149 0.000 3.441 254 G HA2 0.108 4.068 3.960 0.000 0.000 0.195 254 G HA3 0.108 4.068 3.960 0.000 0.000 0.195 254 G C 0.162 175.132 174.900 0.117 0.000 1.633 254 G CA -0.078 45.090 45.100 0.114 0.000 0.895 254 G HN 0.471 nan 8.290 nan 0.000 0.654 255 N N -0.001 118.763 118.700 0.107 0.000 2.467 255 N HA 0.337 5.077 4.740 0.000 0.000 0.262 255 N C -0.730 174.877 175.510 0.162 0.000 1.234 255 N CA -0.020 53.111 53.050 0.134 0.000 0.952 255 N CB 0.779 39.328 38.487 0.103 0.000 1.158 255 N HN 0.179 nan 8.380 nan 0.000 0.463 256 I N 2.036 122.715 120.570 0.183 0.000 2.447 256 I HA 0.279 4.450 4.170 0.000 0.000 0.287 256 I C -0.308 175.953 176.117 0.239 0.000 1.023 256 I CA -0.753 60.688 61.300 0.234 0.000 1.083 256 I CB 1.621 39.764 38.000 0.238 0.000 1.245 256 I HN 0.063 nan 8.210 nan 0.000 0.434 257 K N 6.426 126.984 120.400 0.264 0.000 2.502 257 K HA 0.415 4.735 4.320 0.000 0.000 0.254 257 K C -0.573 176.139 176.600 0.187 0.000 0.947 257 K CA -0.756 55.670 56.287 0.233 0.000 0.834 257 K CB 2.654 35.289 32.500 0.226 0.000 1.112 257 K HN 0.603 nan 8.250 nan 0.000 0.427 258 R N 2.687 123.240 120.500 0.089 0.000 2.594 258 R HA 0.042 4.382 4.340 0.000 0.000 0.272 258 R C 0.094 176.319 176.300 -0.126 0.000 1.074 258 R CA 0.036 56.001 56.100 -0.225 0.000 1.105 258 R CB 0.507 30.552 30.300 -0.425 0.000 1.008 258 R HN 0.741 nan 8.270 nan 0.000 0.472 259 N N 2.481 121.058 118.700 -0.206 0.000 2.518 259 N HA 0.176 4.916 4.740 0.000 0.000 0.284 259 N C 0.405 175.831 175.510 -0.140 0.000 1.230 259 N CA -0.094 52.918 53.050 -0.063 0.000 0.941 259 N CB 0.898 39.438 38.487 0.088 0.000 1.219 259 N HN 0.520 nan 8.380 nan 0.000 0.560 260 A N 0.048 122.815 122.820 -0.089 0.000 1.927 260 A HA -0.224 4.096 4.320 0.000 0.000 0.220 260 A C 1.359 178.846 177.584 -0.163 0.000 1.185 260 A CA 1.959 53.927 52.037 -0.115 0.000 0.639 260 A CB -0.849 18.092 19.000 -0.098 0.000 0.820 260 A HN 0.755 nan 8.150 nan 0.000 0.451 261 D N -1.784 118.507 120.400 -0.182 0.000 2.310 261 D HA 0.151 4.791 4.640 0.000 0.000 0.212 261 D C 1.543 177.529 176.300 -0.523 0.000 0.965 261 D CA 1.453 55.278 54.000 -0.293 0.000 0.879 261 D CB -0.018 40.649 40.800 -0.223 0.000 0.921 261 D HN 0.690 nan 8.370 nan 0.000 0.510 262 G N -0.381 108.122 108.800 -0.495 0.000 2.201 262 G HA2 -0.222 3.738 3.960 0.000 0.000 0.212 262 G HA3 -0.222 3.738 3.960 0.000 0.000 0.212 262 G C 0.265 174.701 174.900 -0.774 0.000 0.994 262 G CA -0.017 44.756 45.100 -0.545 0.000 0.644 262 G HN 0.454 nan 8.290 nan 0.000 0.508 263 H N -0.898 117.860 119.070 -0.520 0.000 2.408 263 H HA 0.640 5.196 4.556 0.000 0.000 0.352 263 H C -0.229 174.487 175.328 -1.020 0.000 1.607 263 H CA 0.243 55.915 56.048 -0.627 0.000 1.445 263 H CB 0.417 29.962 29.762 -0.362 0.000 1.664 263 H HN 0.156 nan 8.280 nan 0.000 0.605 264 F N -0.644 119.054 119.950 -0.420 0.000 2.556 264 F HA 0.228 4.755 4.527 0.000 0.000 0.314 264 F C -1.038 174.328 175.800 -0.724 0.000 1.106 264 F CA -0.773 56.871 58.000 -0.592 0.000 0.911 264 F CB 1.151 39.591 39.000 -0.934 0.000 1.190 264 F HN 0.339 nan 8.300 nan 0.000 0.448 265 W N 3.431 124.675 121.300 -0.093 0.000 2.429 265 W HA 0.701 5.361 4.660 0.000 0.000 0.314 265 W C -0.913 175.654 176.519 0.080 0.000 1.062 265 W CA -0.983 56.352 57.345 -0.016 0.000 1.211 265 W CB 1.793 31.256 29.460 0.005 0.000 1.305 265 W HN 0.306 nan 8.180 nan 0.000 0.476 266 V N 4.643 124.829 119.914 0.453 0.000 2.715 266 V HA 0.587 4.707 4.120 0.000 0.000 0.310 266 V C -0.074 176.209 176.094 0.314 0.000 1.054 266 V CA -0.720 61.813 62.300 0.388 0.000 0.928 266 V CB 1.867 33.973 31.823 0.472 0.000 1.007 266 V HN 0.490 nan 8.190 nan 0.000 0.437 267 S N 4.247 119.990 115.700 0.072 0.000 2.565 267 S HA 0.539 5.009 4.470 0.000 0.000 0.274 267 S C -0.118 174.449 174.600 -0.056 0.000 1.309 267 S CA -0.293 57.724 58.200 -0.306 0.000 1.043 267 S CB 1.413 63.960 63.200 -1.088 0.000 0.939 267 S HN 1.016 nan 8.310 nan 0.000 0.504 268 S N 2.045 117.835 115.700 0.150 0.000 2.664 268 S HA 0.408 4.878 4.470 0.000 0.000 0.262 268 S C -0.621 174.179 174.600 0.333 0.000 1.229 268 S CA -0.679 57.664 58.200 0.238 0.000 1.151 268 S CB 0.273 63.624 63.200 0.252 0.000 1.054 268 S HN 0.697 nan 8.310 nan 0.000 0.483 269 S N 3.563 119.451 115.700 0.313 0.000 3.940 269 S HA 0.144 4.614 4.470 0.000 0.000 0.210 269 S C 0.124 174.877 174.600 0.256 0.000 1.419 269 S CA -0.414 58.017 58.200 0.384 0.000 0.912 269 S CB -0.053 63.494 63.200 0.579 0.000 1.489 269 S HN 0.819 nan 8.310 nan 0.000 0.469 270 E N 2.554 122.856 120.200 0.170 0.000 2.498 270 E HA -0.061 4.289 4.350 0.000 0.000 0.252 270 E C -0.436 176.207 176.600 0.071 0.000 1.025 270 E CA 0.225 56.679 56.400 0.090 0.000 0.938 270 E CB 0.346 30.079 29.700 0.055 0.000 0.947 270 E HN 0.478 nan 8.360 nan 0.000 0.478 271 E N 5.565 125.813 120.200 0.079 0.000 1.996 271 E HA 0.040 4.390 4.350 0.000 0.000 0.280 271 E C 0.864 177.483 176.600 0.032 0.000 1.092 271 E CA -0.221 56.224 56.400 0.075 0.000 0.862 271 E CB 0.702 30.485 29.700 0.139 0.000 1.066 271 E HN 0.649 nan 8.360 nan 0.000 0.396 272 L N 1.997 123.230 121.223 0.017 0.000 2.131 272 L HA -0.151 4.189 4.340 0.000 0.000 0.210 272 L C 1.152 178.028 176.870 0.010 0.000 1.092 272 L CA 1.033 55.877 54.840 0.006 0.000 0.759 272 L CB -0.077 41.985 42.059 0.005 0.000 0.903 272 L HN 0.483 nan 8.230 nan 0.000 0.435 273 D N -0.314 120.100 120.400 0.024 0.000 2.368 273 D HA 0.130 4.770 4.640 0.000 0.000 0.218 273 D C 1.213 177.536 176.300 0.038 0.000 1.112 273 D CA 0.725 54.742 54.000 0.030 0.000 0.834 273 D CB 0.847 41.669 40.800 0.036 0.000 0.953 273 D HN 0.371 nan 8.370 nan 0.000 0.505 274 G N 2.434 111.258 108.800 0.040 0.000 2.160 274 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 274 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 274 G C -0.006 174.927 174.900 0.055 0.000 1.008 274 G CA 0.233 45.360 45.100 0.046 0.000 0.724 274 G HN 0.502 nan 8.290 nan 0.000 0.514 275 N N -1.885 116.855 118.700 0.067 0.000 3.171 275 N HA 0.270 5.011 4.740 0.000 0.000 0.239 275 N C 1.292 176.840 175.510 0.064 0.000 1.275 275 N CA -0.485 52.597 53.050 0.054 0.000 0.920 275 N CB 0.339 38.854 38.487 0.047 0.000 1.554 275 N HN 0.258 nan 8.380 nan 0.000 0.504 276 M N -0.485 119.100 119.600 -0.026 0.000 2.202 276 M HA -0.090 4.390 4.480 0.000 0.000 0.262 276 M C 0.512 176.852 176.300 0.065 0.000 1.063 276 M CA 1.414 56.730 55.300 0.026 0.000 1.097 276 M CB -0.756 31.680 32.600 -0.273 0.000 1.382 276 M HN 0.465 nan 8.290 nan 0.000 0.413 277 H N 0.498 119.663 119.070 0.159 0.000 2.551 277 H HA 0.351 4.907 4.556 0.000 0.000 0.266 277 H C 1.487 176.856 175.328 0.067 0.000 0.977 277 H CA 0.520 56.629 56.048 0.102 0.000 1.163 277 H CB -0.748 29.056 29.762 0.071 0.000 1.381 277 H HN 0.505 nan 8.280 nan 0.000 0.581 278 G N 0.863 109.745 108.800 0.138 0.000 2.525 278 G HA2 0.141 4.101 3.960 0.000 0.000 0.276 278 G HA3 0.141 4.101 3.960 0.000 0.000 0.276 278 G C 0.193 175.115 174.900 0.037 0.000 1.388 278 G CA -0.663 44.485 45.100 0.081 0.000 1.050 278 G HN 0.190 nan 8.290 nan 0.000 0.520 279 R N -1.732 118.777 120.500 0.016 0.000 2.543 279 R HA 0.380 4.721 4.340 0.000 0.000 0.277 279 R C -0.735 175.539 176.300 -0.043 0.000 1.074 279 R CA -0.133 55.959 56.100 -0.013 0.000 1.076 279 R CB 1.016 31.314 30.300 -0.003 0.000 0.993 279 R HN 0.156 nan 8.270 nan 0.000 0.459 280 V N 2.354 122.217 119.914 -0.086 0.000 2.531 280 V HA 0.121 4.241 4.120 0.000 0.000 0.301 280 V C -0.770 175.307 176.094 -0.027 0.000 1.034 280 V CA -0.686 61.547 62.300 -0.110 0.000 0.865 280 V CB 1.888 33.502 31.823 -0.348 0.000 0.995 280 V HN 0.662 nan 8.190 nan 0.000 0.424 281 D N 6.397 126.812 120.400 0.024 0.000 2.485 281 D HA 0.379 5.019 4.640 0.000 0.000 0.229 281 D C -2.523 173.844 176.300 0.113 0.000 1.101 281 D CA -1.883 52.149 54.000 0.054 0.000 0.906 281 D CB 1.625 42.452 40.800 0.044 0.000 1.019 281 D HN 0.271 nan 8.370 nan 0.000 0.516 282 P HA 0.255 nan 4.420 nan 0.000 0.282 282 P C -1.138 176.248 177.300 0.144 0.000 1.274 282 P CA -0.534 62.691 63.100 0.208 0.000 0.770 282 P CB 0.938 32.687 31.700 0.081 0.000 0.867 283 K N 1.715 122.310 120.400 0.324 0.000 2.464 283 K HA 0.666 4.986 4.320 0.000 0.000 0.253 283 K C 0.089 176.976 176.600 0.479 0.000 0.933 283 K CA -0.760 55.680 56.287 0.255 0.000 0.801 283 K CB 1.744 34.370 32.500 0.210 0.000 1.271 283 K HN 0.371 nan 8.250 nan 0.000 0.430 284 G N 2.111 111.146 108.800 0.392 0.000 2.353 284 G HA2 0.556 4.516 3.960 0.000 0.000 0.284 284 G HA3 0.556 4.516 3.960 0.000 0.000 0.284 284 G C -0.500 174.778 174.900 0.629 0.000 1.172 284 G CA -0.519 44.911 45.100 0.550 0.000 0.854 284 G HN 0.499 nan 8.290 nan 0.000 0.485 285 I N 1.652 122.590 120.570 0.613 0.000 2.418 285 I HA 0.290 4.460 4.170 0.000 0.000 0.287 285 I C 0.011 176.220 176.117 0.153 0.000 1.008 285 I CA -0.822 60.708 61.300 0.384 0.000 1.104 285 I CB 2.232 40.414 38.000 0.303 0.000 1.264 285 I HN 0.402 nan 8.210 nan 0.000 0.438 286 K N 7.630 127.771 120.400 -0.432 0.000 2.227 286 K HA 0.574 4.894 4.320 0.000 0.000 0.280 286 K C -1.170 175.235 176.600 -0.324 0.000 1.041 286 K CA -0.266 55.446 56.287 -0.958 0.000 0.905 286 K CB 0.824 32.325 32.500 -1.666 0.000 1.068 286 K HN 0.469 nan 8.250 nan 0.000 0.470 287 F N 0.915 120.731 119.950 -0.223 0.000 2.640 287 F HA 0.545 5.072 4.527 0.000 0.000 0.324 287 F C -0.736 175.078 175.800 0.024 0.000 1.077 287 F CA -1.275 56.668 58.000 -0.096 0.000 0.965 287 F CB 0.775 39.756 39.000 -0.031 0.000 1.351 287 F HN 0.524 nan 8.300 nan 0.000 0.487 288 D N -0.431 120.122 120.400 0.255 0.000 2.442 288 D HA 0.148 4.788 4.640 0.000 0.000 0.254 288 D C 0.493 177.013 176.300 0.366 0.000 1.069 288 D CA -0.395 53.782 54.000 0.295 0.000 1.017 288 D CB 1.167 42.072 40.800 0.175 0.000 1.172 288 D HN 0.894 nan 8.370 nan 0.000 0.561 289 E N -0.586 119.752 120.200 0.230 0.000 2.463 289 E HA -0.151 4.199 4.350 0.000 0.000 0.201 289 E C 0.153 176.531 176.600 -0.371 0.000 1.045 289 E CA 0.721 57.072 56.400 -0.081 0.000 0.872 289 E CB -0.482 29.134 29.700 -0.141 0.000 0.797 289 E HN 0.308 nan 8.360 nan 0.000 0.538 290 F N 0.574 120.587 119.950 0.105 0.000 2.647 290 F HA 0.393 4.920 4.527 0.000 0.000 0.300 290 F C 1.436 177.241 175.800 0.010 0.000 1.106 290 F CA -0.266 57.757 58.000 0.038 0.000 1.313 290 F CB 0.814 39.854 39.000 0.066 0.000 1.007 290 F HN 0.116 nan 8.300 nan 0.000 0.536 291 G N 1.240 110.122 108.800 0.138 0.000 2.283 291 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 291 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 291 G C -0.114 174.826 174.900 0.067 0.000 1.029 291 G CA 0.048 45.162 45.100 0.023 0.000 0.840 291 G HN 0.489 nan 8.290 nan 0.000 0.505 292 N N -0.711 118.083 118.700 0.157 0.000 2.438 292 N HA 0.579 5.319 4.740 0.000 0.000 0.282 292 N C 0.150 175.725 175.510 0.109 0.000 1.037 292 N CA -0.776 52.338 53.050 0.108 0.000 0.942 292 N CB 1.370 39.927 38.487 0.116 0.000 1.136 292 N HN 0.211 nan 8.380 nan 0.000 0.481 293 I N 2.579 123.189 120.570 0.067 0.000 2.496 293 I HA -0.012 4.158 4.170 0.000 0.000 0.285 293 I C 0.958 177.081 176.117 0.010 0.000 1.080 293 I CA 0.113 61.453 61.300 0.068 0.000 1.404 293 I CB 0.718 38.751 38.000 0.054 0.000 1.403 293 I HN 0.543 nan 8.210 nan 0.000 0.539 294 L N 4.842 126.035 121.223 -0.050 0.000 2.575 294 L HA 0.405 4.745 4.340 0.000 0.000 0.228 294 L C 0.593 177.428 176.870 -0.057 0.000 1.075 294 L CA 0.289 55.070 54.840 -0.099 0.000 0.867 294 L CB 0.085 41.998 42.059 -0.244 0.000 1.097 294 L HN 0.594 nan 8.230 nan 0.000 0.485 295 E N -0.533 119.634 120.200 -0.055 0.000 2.401 295 E HA 0.483 4.833 4.350 0.000 0.000 0.280 295 E C -1.839 174.826 176.600 0.107 0.000 1.039 295 E CA -0.412 56.012 56.400 0.040 0.000 0.814 295 E CB 3.272 33.020 29.700 0.081 0.000 1.275 295 E HN -0.275 nan 8.360 nan 0.000 0.448 296 V N 3.108 123.129 119.914 0.179 0.000 2.567 296 V HA 0.433 4.553 4.120 0.000 0.000 0.298 296 V C -0.849 175.371 176.094 0.210 0.000 1.047 296 V CA -0.571 61.854 62.300 0.209 0.000 0.880 296 V CB 1.458 33.367 31.823 0.143 0.000 1.009 296 V HN 0.528 nan 8.190 nan 0.000 0.429 297 I N 7.404 128.118 120.570 0.240 0.000 2.359 297 I HA 0.418 4.589 4.170 0.000 0.000 0.284 297 I C -2.272 173.890 176.117 0.075 0.000 1.018 297 I CA -1.907 59.474 61.300 0.135 0.000 1.173 297 I CB 2.269 40.315 38.000 0.077 0.000 1.326 297 I HN 0.407 nan 8.210 nan 0.000 0.462 298 P HA 0.076 nan 4.420 nan 0.000 0.266 298 P C -0.405 176.875 177.300 -0.034 0.000 1.215 298 P CA -0.018 63.096 63.100 0.023 0.000 0.763 298 P CB 0.289 32.006 31.700 0.029 0.000 0.806 299 L N 6.064 127.224 121.223 -0.104 0.000 2.453 299 L HA 0.159 4.499 4.340 0.000 0.000 0.272 299 L C -1.290 175.562 176.870 -0.030 0.000 1.182 299 L CA -1.494 53.257 54.840 -0.149 0.000 0.858 299 L CB -0.174 41.688 42.059 -0.329 0.000 1.120 299 L HN 0.240 nan 8.230 nan 0.000 0.474 300 P HA 0.306 nan 4.420 nan 0.000 0.279 300 P C -2.663 174.657 177.300 0.034 0.000 1.282 300 P CA -1.876 61.235 63.100 0.018 0.000 0.788 300 P CB -0.232 31.473 31.700 0.007 0.000 1.139 301 P HA 0.066 nan 4.420 nan 0.000 0.267 301 P C -1.792 175.383 177.300 -0.207 0.000 1.200 301 P CA -0.660 62.378 63.100 -0.104 0.000 0.772 301 P CB -0.687 30.964 31.700 -0.081 0.000 0.855 302 P HA 0.164 nan 4.420 nan 0.000 0.249 302 P C -0.136 176.809 177.300 -0.591 0.000 1.583 302 P CA 0.260 63.023 63.100 -0.562 0.000 0.988 302 P CB -0.186 31.026 31.700 -0.813 0.000 1.530 303 F N 0.185 120.114 119.950 -0.036 0.000 2.678 303 F HA 0.345 4.872 4.527 0.000 0.000 0.291 303 F C 1.618 177.423 175.800 0.008 0.000 1.123 303 F CA -0.429 57.593 58.000 0.036 0.000 1.395 303 F CB -0.870 38.072 39.000 -0.098 0.000 1.121 303 F HN -0.113 nan 8.300 nan 0.000 0.592 304 A N 0.664 123.542 122.820 0.097 0.000 2.603 304 A HA 0.310 4.630 4.320 0.000 0.000 0.235 304 A C 1.738 179.347 177.584 0.043 0.000 1.035 304 A CA 1.139 53.206 52.037 0.049 0.000 0.755 304 A CB -0.916 18.093 19.000 0.016 0.000 0.954 304 A HN 1.071 nan 8.150 nan 0.000 0.511 305 G N 1.671 110.487 108.800 0.027 0.000 2.304 305 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 305 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 305 G C 0.170 175.047 174.900 -0.038 0.000 1.014 305 G CA 0.866 45.962 45.100 -0.006 0.000 0.619 305 G HN 0.947 nan 8.290 nan 0.000 0.525 306 E N 0.982 121.197 120.200 0.026 0.000 2.248 306 E HA 0.514 4.864 4.350 0.000 0.000 0.272 306 E C 0.259 176.917 176.600 0.097 0.000 1.008 306 E CA -0.845 55.553 56.400 -0.002 0.000 0.856 306 E CB 0.561 30.331 29.700 0.116 0.000 1.120 306 E HN 0.445 nan 8.360 nan 0.000 0.397 307 H N 1.813 120.963 119.070 0.133 0.000 2.871 307 H HA 0.071 4.627 4.556 0.000 0.000 0.355 307 H C -0.273 175.385 175.328 0.550 0.000 1.092 307 H CA 0.573 56.817 56.048 0.326 0.000 1.420 307 H CB 0.121 30.055 29.762 0.288 0.000 1.400 307 H HN 0.431 nan 8.280 nan 0.000 0.604 308 F N -0.168 120.030 119.950 0.412 0.000 2.603 308 F HA 0.356 4.883 4.527 0.000 0.000 0.317 308 F C 0.485 176.463 175.800 0.296 0.000 1.066 308 F CA -0.956 57.258 58.000 0.357 0.000 0.941 308 F CB 1.418 40.562 39.000 0.241 0.000 1.291 308 F HN 0.190 nan 8.300 nan 0.000 0.472 309 E N 0.508 120.801 120.200 0.156 0.000 2.190 309 E HA 0.021 4.371 4.350 0.000 0.000 0.191 309 E C -0.282 176.252 176.600 -0.111 0.000 0.978 309 E CA 0.687 57.108 56.400 0.036 0.000 0.839 309 E CB 0.223 29.987 29.700 0.107 0.000 0.787 309 E HN 0.765 nan 8.360 nan 0.000 0.473 310 Q N -0.279 119.459 119.800 -0.104 0.000 2.479 310 Q HA 0.410 4.750 4.340 0.000 0.000 0.276 310 Q C -1.942 174.191 176.000 0.221 0.000 0.989 310 Q CA -0.369 55.453 55.803 0.033 0.000 0.864 310 Q CB 1.896 30.712 28.738 0.130 0.000 1.444 310 Q HN 0.036 nan 8.270 nan 0.000 0.388 311 I N 3.471 124.167 120.570 0.210 0.000 2.499 311 I HA 0.441 4.611 4.170 0.000 0.000 0.288 311 I C -1.948 174.182 176.117 0.022 0.000 1.048 311 I CA -0.176 61.208 61.300 0.140 0.000 1.062 311 I CB 1.942 40.058 38.000 0.194 0.000 1.238 311 I HN 0.941 nan 8.210 nan 0.000 0.426 312 Q N 7.151 126.928 119.800 -0.038 0.000 2.263 312 Q HA 0.307 4.647 4.340 0.000 0.000 0.266 312 Q C -1.416 174.583 176.000 -0.002 0.000 1.002 312 Q CA -0.580 55.254 55.803 0.052 0.000 0.790 312 Q CB 2.040 30.912 28.738 0.223 0.000 1.272 312 Q HN 0.753 nan 8.270 nan 0.000 0.435 313 E N 3.636 123.805 120.200 -0.052 0.000 2.227 313 E HA 0.216 4.566 4.350 0.000 0.000 0.282 313 E C -1.642 175.003 176.600 0.075 0.000 1.015 313 E CA -0.342 56.028 56.400 -0.049 0.000 0.823 313 E CB 0.877 30.564 29.700 -0.022 0.000 1.081 313 E HN 0.693 nan 8.360 nan 0.000 0.396 314 H N 3.421 122.451 119.070 -0.066 0.000 3.017 314 H HA 0.134 4.690 4.556 0.000 0.000 0.340 314 H C -1.201 174.035 175.328 -0.152 0.000 1.014 314 H CA -0.416 55.473 56.048 -0.266 0.000 1.341 314 H CB 0.800 30.028 29.762 -0.889 0.000 1.739 314 H HN 0.599 nan 8.280 nan 0.000 0.506 315 D N 4.390 124.526 120.400 -0.440 0.000 2.740 315 D HA -0.168 4.472 4.640 0.000 0.000 0.231 315 D C 1.027 177.300 176.300 -0.045 0.000 1.194 315 D CA 1.884 55.759 54.000 -0.208 0.000 0.673 315 D CB -1.177 39.532 40.800 -0.152 0.000 0.995 315 D HN 1.154 nan 8.370 nan 0.000 0.411 316 G N -0.357 108.452 108.800 0.014 0.000 2.283 316 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 316 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 316 G C 0.246 175.205 174.900 0.099 0.000 1.029 316 G CA 0.591 45.754 45.100 0.106 0.000 0.840 316 G HN 0.523 nan 8.290 nan 0.000 0.505 317 L N -0.781 120.476 121.223 0.055 0.000 2.386 317 L HA 0.609 4.949 4.340 0.000 0.000 0.271 317 L C 0.222 177.013 176.870 -0.132 0.000 0.993 317 L CA -1.054 53.747 54.840 -0.065 0.000 0.819 317 L CB 2.006 43.982 42.059 -0.138 0.000 1.294 317 L HN 0.002 nan 8.230 nan 0.000 0.414 318 L N 3.255 124.297 121.223 -0.301 0.000 2.276 318 L HA 0.402 4.742 4.340 0.000 0.000 0.286 318 L C -1.005 175.610 176.870 -0.425 0.000 1.024 318 L CA -0.418 54.184 54.840 -0.397 0.000 0.826 318 L CB 0.701 42.395 42.059 -0.610 0.000 1.211 318 L HN 0.386 nan 8.230 nan 0.000 0.422 319 Y N 3.950 124.015 120.300 -0.391 0.000 2.365 319 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 319 Y C 0.381 176.062 175.900 -0.365 0.000 1.016 319 Y CA -0.711 57.047 58.100 -0.570 0.000 1.196 319 Y CB 1.021 38.929 38.460 -0.919 0.000 1.167 319 Y HN 0.332 nan 8.280 nan 0.000 0.509 320 I N 3.845 124.271 120.570 -0.241 0.000 2.304 320 I HA 0.255 4.425 4.170 0.000 0.000 0.291 320 I C 0.724 177.008 176.117 0.279 0.000 1.018 320 I CA -0.346 60.896 61.300 -0.097 0.000 1.260 320 I CB 0.853 38.465 38.000 -0.647 0.000 1.390 320 I HN 0.717 nan 8.210 nan 0.000 0.475 321 G N 3.942 113.016 108.800 0.457 0.000 2.338 321 G HA2 0.471 4.431 3.960 0.000 0.000 0.298 321 G HA3 0.471 4.431 3.960 0.000 0.000 0.298 321 G C -0.303 174.757 174.900 0.266 0.000 1.140 321 G CA -0.101 45.195 45.100 0.326 0.000 0.860 321 G HN 0.572 nan 8.290 nan 0.000 0.470 322 T N 1.240 115.938 114.554 0.240 0.000 2.901 322 T HA 0.463 4.813 4.350 0.000 0.000 0.293 322 T C 0.627 175.399 174.700 0.119 0.000 1.084 322 T CA -0.702 61.601 62.100 0.338 0.000 1.008 322 T CB 1.260 70.500 68.868 0.620 0.000 1.170 322 T HN 0.226 nan 8.240 nan 0.000 0.509 323 L N 2.222 123.434 121.223 -0.019 0.000 2.857 323 L HA 0.394 4.734 4.340 0.000 0.000 0.249 323 L C -0.267 176.203 176.870 -0.667 0.000 1.172 323 L CA 0.142 54.717 54.840 -0.442 0.000 0.980 323 L CB 0.051 41.686 42.059 -0.706 0.000 1.299 323 L HN 0.585 nan 8.230 nan 0.000 0.535 324 F N -1.528 118.503 119.950 0.135 0.000 2.815 324 F HA 0.359 4.886 4.527 0.000 0.000 0.323 324 F C 0.494 176.029 175.800 -0.441 0.000 1.151 324 F CA -0.432 57.577 58.000 0.015 0.000 1.191 324 F CB 0.253 39.256 39.000 0.005 0.000 1.069 324 F HN -0.002 nan 8.300 nan 0.000 0.514 325 H N -1.838 117.099 119.070 -0.222 0.000 2.981 325 H HA 0.442 4.998 4.556 0.000 0.000 0.327 325 H C 0.403 175.132 175.328 -0.999 0.000 1.342 325 H CA -0.477 55.333 56.048 -0.396 0.000 1.123 325 H CB 1.551 31.252 29.762 -0.103 0.000 1.851 325 H HN -0.063 nan 8.280 nan 0.000 0.531 326 G N 0.288 108.865 108.800 -0.371 0.000 3.523 326 G HA2 0.237 4.197 3.960 0.000 0.000 0.270 326 G HA3 0.237 4.197 3.960 0.000 0.000 0.270 326 G C -0.408 174.443 174.900 -0.081 0.000 1.134 326 G CA 0.014 44.957 45.100 -0.263 0.000 0.825 326 G HN 0.249 nan 8.290 nan 0.000 0.534 327 S N -0.645 115.051 115.700 -0.007 0.000 2.536 327 S HA 0.503 4.973 4.470 0.000 0.000 0.287 327 S C -0.385 174.302 174.600 0.145 0.000 1.101 327 S CA -0.454 57.776 58.200 0.051 0.000 0.950 327 S CB 2.574 65.785 63.200 0.017 0.000 1.056 327 S HN -0.018 nan 8.310 nan 0.000 0.481 328 V N 2.411 122.429 119.914 0.173 0.000 2.488 328 V HA 0.524 4.644 4.120 0.000 0.000 0.277 328 V C 0.874 177.007 176.094 0.064 0.000 1.046 328 V CA -0.228 62.190 62.300 0.197 0.000 0.986 328 V CB 0.908 32.872 31.823 0.236 0.000 0.989 328 V HN 0.965 nan 8.190 nan 0.000 0.475 329 G N 5.830 114.668 108.800 0.062 0.000 2.343 329 G HA2 0.669 4.630 3.960 0.000 0.000 0.319 329 G HA3 0.669 4.630 3.960 0.000 0.000 0.319 329 G C -0.675 174.050 174.900 -0.292 0.000 1.126 329 G CA -0.490 44.613 45.100 0.005 0.000 0.889 329 G HN 0.562 nan 8.290 nan 0.000 0.457 330 I N 3.200 123.570 120.570 -0.334 0.000 2.418 330 I HA 0.274 4.444 4.170 0.000 0.000 0.287 330 I C -0.260 175.657 176.117 -0.333 0.000 1.008 330 I CA -0.503 60.484 61.300 -0.523 0.000 1.104 330 I CB 1.782 39.422 38.000 -0.601 0.000 1.264 330 I HN 0.175 nan 8.210 nan 0.000 0.438 331 L N 5.961 126.989 121.223 -0.324 0.000 2.326 331 L HA 0.392 4.733 4.340 0.000 0.000 0.278 331 L C 0.109 176.879 176.870 -0.168 0.000 1.092 331 L CA -0.858 53.855 54.840 -0.211 0.000 0.810 331 L CB 1.648 43.581 42.059 -0.209 0.000 1.153 331 L HN 0.274 nan 8.230 nan 0.000 0.439 332 V N 3.959 123.820 119.914 -0.089 0.000 2.313 332 V HA 0.074 4.194 4.120 0.000 0.000 0.252 332 V C 0.065 176.186 176.094 0.044 0.000 1.112 332 V CA -0.164 62.110 62.300 -0.044 0.000 0.984 332 V CB -0.221 31.575 31.823 -0.044 0.000 1.157 332 V HN 0.424 nan 8.190 nan 0.000 0.493 333 Y N 0.000 120.244 120.300 -0.093 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 333 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758