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 3g1q_1_A DATA FIRST_RESID 29 DATA SEQUENCE GKLPPVYPVT VPILGHIIQF GKSPLGFMQE CKRQLKSGIF TINIVGKRVT DATA SEQUENCE IVGDPHEHSR FFLPRNEVLS PREVYSFMVP VFGEGVAYAA PYPRMREQLN DATA SEQUENCE FLAEELTIAK FQNFVPAIQH EVRKFMAANW DKDEGEINLL EDCSTMIINT DATA SEQUENCE ACQCLFGEDL RKRLDARRFA QLLAKMESSL IPAAVFLPIL LKLPLPQSAR DATA SEQUENCE CHEARTELQK ILSEIIIARK EEEVNKDSST SDLLSGLLSA VYRDGTPMSL DATA SEQUENCE HEVCGMIVAA MFAGQHTSSI TTTWSMLHLM HPANVKHLEA LRKEIEEFPA DATA SEQUENCE QLNYNNVMDE MPFAERCARE SIRRDPPLLM LMRKVMADVK VGSYVVPKGD DATA SEQUENCE IIACSPLLSH HDEEAFPEPR RWDPERDEKV EGAFIGFGAG VHKCIGQKFG DATA SEQUENCE LLQVKTILAT AFRSYDFQLL RDEVPDPDYH TMVVGPTASQ CRVKYIRR 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.984 3.960 0.039 0.000 0.244 29 G C 0.000 174.939 174.900 0.065 0.000 0.946 29 G CA 0.000 45.127 45.100 0.045 0.000 0.502 30 K N 2.317 122.769 120.400 0.088 0.000 2.268 30 K HA 0.481 4.824 4.320 0.039 0.000 0.276 30 K C 0.071 176.805 176.600 0.223 0.000 1.080 30 K CA -0.518 55.854 56.287 0.141 0.000 0.910 30 K CB 0.375 32.953 32.500 0.130 0.000 1.163 30 K HN 0.417 nan 8.250 nan 0.000 0.465 31 L N 5.686 127.000 121.223 0.151 0.000 2.418 31 L HA 0.337 4.700 4.340 0.039 0.000 0.265 31 L C -1.921 174.920 176.870 -0.048 0.000 1.143 31 L CA -2.287 52.600 54.840 0.078 0.000 0.809 31 L CB 0.370 42.446 42.059 0.028 0.000 1.124 31 L HN 0.503 nan 8.230 nan 0.000 0.456 32 P HA 0.049 nan 4.420 nan 0.000 0.269 32 P C -2.477 174.624 177.300 -0.332 0.000 1.217 32 P CA -0.852 61.745 63.100 -0.839 0.000 0.783 32 P CB -0.434 30.927 31.700 -0.565 0.000 0.898 33 P HA 0.028 nan 4.420 nan 0.000 0.271 33 P C -0.833 176.478 177.300 0.019 0.000 1.218 33 P CA 0.290 63.359 63.100 -0.053 0.000 0.780 33 P CB 0.406 32.102 31.700 -0.007 0.000 0.901 34 V N 3.979 123.920 119.914 0.044 0.000 2.398 34 V HA 0.166 4.310 4.120 0.039 0.000 0.286 34 V C 0.017 176.183 176.094 0.120 0.000 1.026 34 V CA -0.772 61.589 62.300 0.100 0.000 0.868 34 V CB 0.800 32.672 31.823 0.081 0.000 0.982 34 V HN 0.444 nan 8.190 nan 0.000 0.443 35 Y N 7.337 127.663 120.300 0.044 0.000 2.425 35 Y HA 0.322 4.894 4.550 0.038 0.000 0.331 35 Y C -2.043 173.950 175.900 0.154 0.000 1.157 35 Y CA -1.914 56.172 58.100 -0.022 0.000 1.372 35 Y CB 1.022 39.329 38.460 -0.255 0.000 1.253 35 Y HN 0.496 nan 8.280 nan 0.000 0.536 36 P HA -0.003 nan 4.420 nan 0.000 0.264 36 P C -1.166 176.208 177.300 0.122 0.000 1.193 36 P CA 0.116 63.140 63.100 -0.126 0.000 0.763 36 P CB 0.466 32.000 31.700 -0.277 0.000 0.810 37 V N 4.047 124.007 119.914 0.078 0.000 2.432 37 V HA 0.093 4.236 4.120 0.039 0.000 0.275 37 V C 1.210 177.289 176.094 -0.026 0.000 1.043 37 V CA 0.495 62.778 62.300 -0.028 0.000 0.925 37 V CB 0.876 32.632 31.823 -0.113 0.000 0.985 37 V HN 0.627 nan 8.190 nan 0.000 0.466 38 T N 3.392 117.937 114.554 -0.015 0.000 3.045 38 T HA 0.089 4.463 4.350 0.039 0.000 0.239 38 T C 0.570 175.252 174.700 -0.030 0.000 1.008 38 T CA 0.438 62.535 62.100 -0.004 0.000 1.143 38 T CB 0.371 69.260 68.868 0.035 0.000 0.894 38 T HN 0.370 nan 8.240 nan 0.000 0.451 39 V N 4.432 124.313 119.914 -0.055 0.000 2.353 39 V HA 0.193 4.336 4.120 0.039 0.000 0.264 39 V C -1.419 174.627 176.094 -0.079 0.000 1.049 39 V CA -1.681 60.582 62.300 -0.061 0.000 0.896 39 V CB 0.847 32.630 31.823 -0.065 0.000 1.025 39 V HN 0.191 nan 8.190 nan 0.000 0.475 40 P HA -0.247 nan 4.420 nan 0.000 0.211 40 P C 1.329 178.593 177.300 -0.060 0.000 0.948 40 P CA 1.812 64.882 63.100 -0.050 0.000 1.010 40 P CB 0.312 31.991 31.700 -0.035 0.000 0.737 41 I N -2.668 117.871 120.570 -0.053 0.000 3.783 41 I HA 0.022 4.216 4.170 0.039 0.000 0.310 41 I C 2.148 178.227 176.117 -0.064 0.000 1.274 41 I CA 0.212 61.482 61.300 -0.050 0.000 1.294 41 I CB -0.101 37.879 38.000 -0.033 0.000 1.051 41 I HN -0.105 nan 8.210 nan 0.000 0.435 42 L N 0.076 121.251 121.223 -0.080 0.000 2.249 42 L HA 0.252 4.616 4.340 0.039 0.000 0.207 42 L C 1.766 178.549 176.870 -0.145 0.000 1.090 42 L CA 0.699 55.481 54.840 -0.097 0.000 0.802 42 L CB -0.620 41.388 42.059 -0.085 0.000 0.947 42 L HN 0.427 nan 8.230 nan 0.000 0.453 43 G N 0.394 109.085 108.800 -0.182 0.000 2.565 43 G HA2 -0.355 3.629 3.960 0.039 0.000 0.295 43 G HA3 -0.355 3.629 3.960 0.039 0.000 0.295 43 G C 0.488 175.164 174.900 -0.373 0.000 1.165 43 G CA 0.404 45.305 45.100 -0.332 0.000 0.977 43 G HN 0.369 nan 8.290 nan 0.000 0.546 44 H N 0.256 119.275 119.070 -0.086 0.000 2.549 44 H HA 0.341 4.920 4.556 0.037 0.000 0.279 44 H C 2.421 177.562 175.328 -0.311 0.000 1.018 44 H CA 0.425 56.372 56.048 -0.168 0.000 1.175 44 H CB 0.251 29.991 29.762 -0.037 0.000 1.485 44 H HN 0.404 nan 8.280 nan 0.000 0.543 45 I N 0.588 121.058 120.570 -0.165 0.000 2.361 45 I HA -0.223 3.970 4.170 0.039 0.000 0.251 45 I C 1.776 177.826 176.117 -0.112 0.000 1.133 45 I CA 1.053 62.246 61.300 -0.178 0.000 1.413 45 I CB 0.119 37.996 38.000 -0.204 0.000 1.073 45 I HN 0.107 nan 8.210 nan 0.000 0.424 46 I N 0.006 120.505 120.570 -0.119 0.000 2.277 46 I HA -0.258 3.936 4.170 0.039 0.000 0.243 46 I C 2.438 178.472 176.117 -0.138 0.000 1.094 46 I CA 0.927 62.170 61.300 -0.096 0.000 1.393 46 I CB -0.397 37.560 38.000 -0.071 0.000 1.078 46 I HN 0.221 nan 8.210 nan 0.000 0.417 47 Q N 0.278 119.952 119.800 -0.211 0.000 2.077 47 Q HA -0.272 4.092 4.340 0.039 0.000 0.206 47 Q C 2.156 177.873 176.000 -0.473 0.000 0.989 47 Q CA 2.265 57.878 55.803 -0.317 0.000 0.853 47 Q CB -0.282 28.198 28.738 -0.430 0.000 0.907 47 Q HN 0.459 nan 8.270 nan 0.000 0.418 48 F N 0.265 119.729 119.950 -0.809 0.000 2.102 48 F HA -0.098 4.456 4.527 0.045 0.000 0.298 48 F C 2.023 177.660 175.800 -0.272 0.000 1.105 48 F CA 1.734 59.373 58.000 -0.602 0.000 1.239 48 F CB -0.580 38.132 39.000 -0.480 0.000 0.991 48 F HN 0.048 nan 8.300 nan 0.000 0.474 49 G N 0.207 108.966 108.800 -0.068 0.000 2.422 49 G HA2 -0.255 3.729 3.960 0.039 0.000 0.218 49 G HA3 -0.255 3.729 3.960 0.039 0.000 0.218 49 G C 1.696 176.524 174.900 -0.120 0.000 1.146 49 G CA 0.833 45.891 45.100 -0.070 0.000 0.769 49 G HN 0.351 nan 8.290 nan 0.000 0.547 50 K N -0.069 120.258 120.400 -0.121 0.000 2.097 50 K HA 0.003 4.346 4.320 0.039 0.000 0.205 50 K C 0.911 177.456 176.600 -0.092 0.000 1.050 50 K CA 1.259 57.503 56.287 -0.072 0.000 0.938 50 K CB 0.028 32.494 32.500 -0.056 0.000 0.718 50 K HN 0.358 nan 8.250 nan 0.000 0.442 51 S N -0.497 115.081 115.700 -0.202 0.000 2.548 51 S HA 0.240 4.734 4.470 0.039 0.000 0.168 51 S C -2.695 171.657 174.600 -0.413 0.000 1.068 51 S CA -1.186 56.870 58.200 -0.240 0.000 1.129 51 S CB 1.120 64.260 63.200 -0.100 0.000 1.435 51 S HN -0.208 nan 8.310 nan 0.000 0.410 52 P HA -0.036 nan 4.420 nan 0.000 0.216 52 P C 1.652 178.610 177.300 -0.571 0.000 1.153 52 P CA 0.355 62.830 63.100 -1.041 0.000 0.848 52 P CB 0.122 31.008 31.700 -1.356 0.000 0.787 53 L N 0.064 120.944 121.223 -0.572 0.000 2.027 53 L HA 0.039 4.403 4.340 0.039 0.000 0.206 53 L C 2.358 179.091 176.870 -0.228 0.000 1.074 53 L CA 2.419 57.041 54.840 -0.363 0.000 0.745 53 L CB -1.738 40.074 42.059 -0.412 0.000 0.898 53 L HN -0.035 nan 8.230 nan 0.000 0.433 54 G N -0.979 107.701 108.800 -0.201 0.000 2.459 54 G HA2 -0.378 3.605 3.960 0.039 0.000 0.217 54 G HA3 -0.378 3.605 3.960 0.039 0.000 0.217 54 G C 1.595 176.437 174.900 -0.096 0.000 1.183 54 G CA 1.016 46.045 45.100 -0.118 0.000 0.776 54 G HN 0.469 nan 8.290 nan 0.000 0.552 55 F N 1.070 120.884 119.950 -0.227 0.000 2.095 55 F HA 0.002 4.551 4.527 0.036 0.000 0.298 55 F C 2.760 178.408 175.800 -0.254 0.000 1.104 55 F CA 1.792 59.656 58.000 -0.227 0.000 1.232 55 F CB -0.178 38.711 39.000 -0.186 0.000 0.987 55 F HN 0.078 nan 8.300 nan 0.000 0.475 56 M N -0.328 119.131 119.600 -0.236 0.000 2.229 56 M HA -0.211 4.292 4.480 0.039 0.000 0.264 56 M C 2.224 178.335 176.300 -0.314 0.000 1.063 56 M CA 1.517 56.676 55.300 -0.235 0.000 1.114 56 M CB -0.466 32.207 32.600 0.123 0.000 1.387 56 M HN 0.257 nan 8.290 nan 0.000 0.420 57 Q N -0.116 119.548 119.800 -0.228 0.000 2.084 57 Q HA -0.244 4.119 4.340 0.039 0.000 0.202 57 Q C 1.887 177.720 176.000 -0.278 0.000 0.978 57 Q CA 1.598 57.285 55.803 -0.192 0.000 0.844 57 Q CB -0.116 28.555 28.738 -0.112 0.000 0.898 57 Q HN 0.419 nan 8.270 nan 0.000 0.426 58 E N 0.034 120.029 120.200 -0.341 0.000 2.110 58 E HA -0.168 4.205 4.350 0.039 0.000 0.193 58 E C 1.785 178.079 176.600 -0.509 0.000 0.988 58 E CA 1.292 57.486 56.400 -0.342 0.000 0.804 58 E CB -0.138 29.384 29.700 -0.297 0.000 0.745 58 E HN 0.315 nan 8.360 nan 0.000 0.458 59 C N 0.973 119.716 119.300 -0.928 0.000 2.432 59 C HA -0.111 4.373 4.460 0.039 0.000 0.277 59 C C 2.477 176.934 174.990 -0.888 0.000 1.249 59 C CA 1.414 59.733 59.018 -1.166 0.000 1.725 59 C CB -0.929 25.698 27.740 -1.856 0.000 2.028 59 C HN 0.619 nan 8.230 nan 0.000 0.477 60 K N 0.891 120.804 120.400 -0.812 0.000 2.148 60 K HA -0.093 4.251 4.320 0.039 0.000 0.204 60 K C 2.055 178.529 176.600 -0.210 0.000 1.050 60 K CA 1.252 57.279 56.287 -0.435 0.000 0.942 60 K CB -0.335 32.079 32.500 -0.143 0.000 0.724 60 K HN 0.405 nan 8.250 nan 0.000 0.446 61 R N 0.605 120.990 120.500 -0.192 0.000 2.070 61 R HA -0.081 4.283 4.340 0.039 0.000 0.232 61 R C 2.430 178.681 176.300 -0.081 0.000 1.138 61 R CA 1.854 57.892 56.100 -0.103 0.000 0.936 61 R CB -0.287 29.959 30.300 -0.090 0.000 0.839 61 R HN 0.218 nan 8.270 nan 0.000 0.429 62 Q N 0.444 120.192 119.800 -0.086 0.000 2.170 62 Q HA -0.035 4.329 4.340 0.039 0.000 0.203 62 Q C 1.827 177.803 176.000 -0.040 0.000 0.976 62 Q CA 1.211 56.994 55.803 -0.035 0.000 0.858 62 Q CB 0.040 28.806 28.738 0.046 0.000 0.907 62 Q HN 0.336 nan 8.270 nan 0.000 0.433 63 L N -0.104 121.074 121.223 -0.074 0.000 2.592 63 L HA 0.124 4.487 4.340 0.039 0.000 0.227 63 L C -0.052 176.816 176.870 -0.003 0.000 1.127 63 L CA -0.023 54.792 54.840 -0.041 0.000 0.884 63 L CB -0.028 41.997 42.059 -0.058 0.000 1.065 63 L HN 0.148 nan 8.230 nan 0.000 0.457 64 K N 0.676 121.069 120.400 -0.013 0.000 3.077 64 K HA -0.188 4.156 4.320 0.039 0.000 0.264 64 K C -0.001 176.638 176.600 0.065 0.000 1.008 64 K CA 0.573 56.871 56.287 0.019 0.000 0.740 64 K CB -1.473 31.043 32.500 0.027 0.000 1.273 64 K HN 0.283 nan 8.250 nan 0.000 0.477 65 S N -1.871 113.875 115.700 0.077 0.000 2.563 65 S HA 0.469 4.962 4.470 0.039 0.000 0.279 65 S C 0.849 175.575 174.600 0.210 0.000 1.155 65 S CA -0.144 58.155 58.200 0.165 0.000 0.928 65 S CB 1.652 64.981 63.200 0.215 0.000 1.107 65 S HN 0.327 nan 8.310 nan 0.000 0.462 66 G N 2.962 111.894 108.800 0.220 0.000 2.598 66 G HA2 0.186 4.169 3.960 0.039 0.000 0.215 66 G HA3 0.186 4.169 3.960 0.039 0.000 0.215 66 G C 0.280 175.339 174.900 0.266 0.000 1.131 66 G CA 0.396 45.647 45.100 0.253 0.000 0.785 66 G HN 0.657 nan 8.290 nan 0.000 0.539 67 I N 1.128 121.840 120.570 0.238 0.000 2.330 67 I HA 0.519 4.713 4.170 0.039 0.000 0.289 67 I C -0.653 175.491 176.117 0.046 0.000 1.001 67 I CA -0.993 60.352 61.300 0.074 0.000 1.193 67 I CB 1.234 39.325 38.000 0.153 0.000 1.345 67 I HN 0.135 nan 8.210 nan 0.000 0.461 68 F N 2.443 122.320 119.950 -0.122 0.000 2.745 68 F HA 0.737 5.292 4.527 0.046 0.000 0.316 68 F C -1.029 174.704 175.800 -0.112 0.000 1.155 68 F CA -0.885 57.024 58.000 -0.151 0.000 0.937 68 F CB 1.477 40.408 39.000 -0.115 0.000 1.361 68 F HN 0.059 nan 8.300 nan 0.000 0.472 69 T N 3.026 117.664 114.554 0.140 0.000 2.841 69 T HA 0.682 5.056 4.350 0.039 0.000 0.285 69 T C -0.339 174.473 174.700 0.186 0.000 0.991 69 T CA -0.516 61.617 62.100 0.054 0.000 0.966 69 T CB 1.208 70.089 68.868 0.022 0.000 0.962 69 T HN 0.792 nan 8.240 nan 0.000 0.438 70 I N 0.684 121.342 120.570 0.146 0.000 3.100 70 I HA 0.741 4.935 4.170 0.039 0.000 0.312 70 I C -0.484 175.785 176.117 0.254 0.000 1.063 70 I CA -1.057 60.390 61.300 0.246 0.000 1.031 70 I CB 1.836 39.962 38.000 0.210 0.000 1.243 70 I HN 0.369 nan 8.210 nan 0.000 0.483 71 N N 3.257 122.244 118.700 0.479 0.000 2.483 71 N HA 0.382 5.145 4.740 0.039 0.000 0.267 71 N C -1.587 173.904 175.510 -0.032 0.000 0.998 71 N CA -0.463 52.675 53.050 0.145 0.000 0.918 71 N CB 1.566 40.077 38.487 0.040 0.000 1.215 71 N HN 0.555 nan 8.380 nan 0.000 0.500 72 I N 4.337 124.800 120.570 -0.177 0.000 2.405 72 I HA 0.190 4.384 4.170 0.039 0.000 0.280 72 I C 0.729 176.693 176.117 -0.254 0.000 1.027 72 I CA -0.634 60.428 61.300 -0.397 0.000 1.161 72 I CB 0.826 38.215 38.000 -1.018 0.000 1.300 72 I HN 0.317 nan 8.210 nan 0.000 0.463 73 V N 6.027 125.835 119.914 -0.177 0.000 5.479 73 V HA -0.283 3.861 4.120 0.039 0.000 0.289 73 V C 1.526 177.601 176.094 -0.032 0.000 0.595 73 V CA 1.184 63.438 62.300 -0.077 0.000 0.649 73 V CB -2.278 29.531 31.823 -0.023 0.000 0.390 73 V HN 1.259 nan 8.190 nan 0.000 0.974 74 G N -1.465 107.306 108.800 -0.048 0.000 2.199 74 G HA2 -0.270 3.713 3.960 0.039 0.000 0.254 74 G HA3 -0.270 3.713 3.960 0.039 0.000 0.254 74 G C 0.113 175.019 174.900 0.010 0.000 0.982 74 G CA 0.430 45.520 45.100 -0.018 0.000 0.632 74 G HN 0.679 nan 8.290 nan 0.000 0.529 75 K N 0.678 121.094 120.400 0.026 0.000 2.156 75 K HA 0.511 4.855 4.320 0.039 0.000 0.271 75 K C 0.486 177.119 176.600 0.055 0.000 0.995 75 K CA -0.812 55.520 56.287 0.075 0.000 0.890 75 K CB 1.255 33.870 32.500 0.191 0.000 1.073 75 K HN 0.311 nan 8.250 nan 0.000 0.454 76 R N 1.079 121.613 120.500 0.058 0.000 2.316 76 R HA 0.219 4.582 4.340 0.039 0.000 0.314 76 R C -0.382 175.948 176.300 0.050 0.000 1.069 76 R CA -0.237 55.893 56.100 0.049 0.000 0.959 76 R CB 0.495 30.818 30.300 0.039 0.000 0.987 76 R HN 0.194 nan 8.270 nan 0.000 0.446 77 V N 3.506 123.435 119.914 0.025 0.000 2.378 77 V HA 0.199 4.343 4.120 0.039 0.000 0.288 77 V C -0.031 176.023 176.094 -0.067 0.000 1.016 77 V CA -0.649 61.650 62.300 -0.002 0.000 0.840 77 V CB 1.862 33.666 31.823 -0.030 0.000 0.994 77 V HN 0.740 nan 8.190 nan 0.000 0.431 78 T N 6.735 121.241 114.554 -0.079 0.000 2.744 78 T HA 0.601 4.975 4.350 0.039 0.000 0.291 78 T C -0.082 174.474 174.700 -0.239 0.000 0.957 78 T CA -0.022 61.984 62.100 -0.157 0.000 1.002 78 T CB 0.608 69.418 68.868 -0.096 0.000 0.919 78 T HN 0.378 nan 8.240 nan 0.000 0.468 79 I N 3.224 123.510 120.570 -0.474 0.000 2.336 79 I HA 0.289 4.482 4.170 0.039 0.000 0.292 79 I C -0.052 175.789 176.117 -0.460 0.000 0.991 79 I CA -0.942 60.031 61.300 -0.546 0.000 1.227 79 I CB 1.707 39.203 38.000 -0.840 0.000 1.366 79 I HN 0.282 nan 8.210 nan 0.000 0.466 80 V N 6.223 125.980 119.914 -0.262 0.000 2.267 80 V HA 0.201 4.344 4.120 0.039 0.000 0.254 80 V C 1.147 177.211 176.094 -0.049 0.000 1.144 80 V CA -0.079 62.161 62.300 -0.099 0.000 0.992 80 V CB 0.425 32.237 31.823 -0.017 0.000 1.199 80 V HN 1.021 nan 8.190 nan 0.000 0.493 81 G N 2.125 110.907 108.800 -0.029 0.000 3.523 81 G HA2 0.087 4.070 3.960 0.039 0.000 0.270 81 G HA3 0.087 4.070 3.960 0.039 0.000 0.270 81 G C 0.084 175.064 174.900 0.135 0.000 1.134 81 G CA -0.120 45.029 45.100 0.081 0.000 0.825 81 G HN 0.582 nan 8.290 nan 0.000 0.534 82 D N 0.425 120.895 120.400 0.116 0.000 2.381 82 D HA 0.326 4.989 4.640 0.039 0.000 0.235 82 D C -1.577 174.698 176.300 -0.041 0.000 1.068 82 D CA -2.380 51.677 54.000 0.095 0.000 0.832 82 D CB 2.547 43.430 40.800 0.138 0.000 1.101 82 D HN -0.087 nan 8.370 nan 0.000 0.515 83 P HA -0.106 nan 4.420 nan 0.000 0.222 83 P C 1.009 177.957 177.300 -0.586 0.000 1.147 83 P CA 0.875 63.491 63.100 -0.807 0.000 0.790 83 P CB 0.123 31.494 31.700 -0.548 0.000 0.780 84 H N -0.135 118.832 119.070 -0.171 0.000 2.491 84 H HA 0.013 4.592 4.556 0.038 0.000 0.290 84 H C 0.980 176.303 175.328 -0.007 0.000 1.050 84 H CA 0.943 56.949 56.048 -0.071 0.000 1.309 84 H CB 0.068 29.811 29.762 -0.032 0.000 1.392 84 H HN 0.275 nan 8.280 nan 0.000 0.554 85 E N -0.060 120.209 120.200 0.116 0.000 2.465 85 E HA 0.024 4.397 4.350 0.039 0.000 0.195 85 E C 1.127 177.881 176.600 0.257 0.000 1.028 85 E CA -0.120 56.378 56.400 0.164 0.000 0.899 85 E CB -0.019 29.773 29.700 0.152 0.000 1.032 85 E HN 0.675 nan 8.360 nan 0.000 0.468 86 H N 0.906 120.098 119.070 0.205 0.000 2.387 86 H HA -0.134 4.445 4.556 0.039 0.000 0.299 86 H C 2.443 178.027 175.328 0.427 0.000 1.099 86 H CA 1.546 57.798 56.048 0.341 0.000 1.315 86 H CB 0.370 30.362 29.762 0.384 0.000 1.380 86 H HN 0.162 nan 8.280 nan 0.000 0.513 87 S N 0.958 116.915 115.700 0.428 0.000 2.400 87 S HA -0.145 4.348 4.470 0.039 0.000 0.232 87 S C 1.943 176.693 174.600 0.249 0.000 1.025 87 S CA 0.693 59.094 58.200 0.334 0.000 0.993 87 S CB -0.044 63.285 63.200 0.215 0.000 0.808 87 S HN 0.316 nan 8.310 nan 0.000 0.478 88 R N -0.144 120.481 120.500 0.208 0.000 2.237 88 R HA 0.142 4.505 4.340 0.039 0.000 0.219 88 R C 1.706 178.066 176.300 0.100 0.000 1.080 88 R CA 0.794 56.974 56.100 0.134 0.000 0.995 88 R CB -1.008 29.364 30.300 0.120 0.000 0.875 88 R HN 0.653 nan 8.270 nan 0.000 0.462 89 F N -0.226 119.684 119.950 -0.066 0.000 2.274 89 F HA 0.076 4.634 4.527 0.052 0.000 0.288 89 F C 1.597 177.186 175.800 -0.352 0.000 1.069 89 F CA 0.755 58.577 58.000 -0.297 0.000 1.343 89 F CB -0.101 38.561 39.000 -0.563 0.000 1.089 89 F HN -0.209 nan 8.300 nan 0.000 0.517 90 F N 0.195 120.254 119.950 0.182 0.000 2.416 90 F HA 0.031 4.588 4.527 0.051 0.000 0.296 90 F C 1.855 177.659 175.800 0.008 0.000 1.099 90 F CA 0.811 58.869 58.000 0.096 0.000 1.427 90 F CB -0.251 38.870 39.000 0.203 0.000 1.079 90 F HN -0.089 nan 8.300 nan 0.000 0.536 91 L N -1.023 120.298 121.223 0.164 0.000 2.354 91 L HA 0.146 4.509 4.340 0.039 0.000 0.212 91 L C -1.561 175.312 176.870 0.006 0.000 1.091 91 L CA -0.377 54.515 54.840 0.087 0.000 0.828 91 L CB -1.631 40.489 42.059 0.103 0.000 0.973 91 L HN -0.102 nan 8.230 nan 0.000 0.461 92 P HA -0.005 nan 4.420 nan 0.000 0.266 92 P C -0.336 176.912 177.300 -0.087 0.000 1.195 92 P CA -0.039 63.025 63.100 -0.059 0.000 0.768 92 P CB 0.343 31.995 31.700 -0.080 0.000 0.838 93 R N 2.339 122.789 120.500 -0.083 0.000 2.827 93 R HA 0.135 4.498 4.340 0.039 0.000 0.269 93 R C 0.676 176.874 176.300 -0.170 0.000 1.048 93 R CA -0.265 55.767 56.100 -0.114 0.000 1.173 93 R CB 0.040 30.287 30.300 -0.089 0.000 1.070 93 R HN 0.313 nan 8.270 nan 0.000 0.498 94 N N 1.269 119.805 118.700 -0.273 0.000 2.223 94 N HA -0.156 4.607 4.740 0.039 0.000 0.185 94 N C 0.932 176.168 175.510 -0.456 0.000 1.016 94 N CA 1.462 54.221 53.050 -0.485 0.000 0.863 94 N CB -0.127 37.711 38.487 -1.081 0.000 0.983 94 N HN 0.605 nan 8.380 nan 0.000 0.429 95 E N -0.115 119.923 120.200 -0.271 0.000 2.338 95 E HA -0.034 4.340 4.350 0.039 0.000 0.197 95 E C 1.775 178.357 176.600 -0.030 0.000 1.007 95 E CA 0.288 56.659 56.400 -0.048 0.000 0.849 95 E CB 0.149 29.863 29.700 0.023 0.000 0.774 95 E HN 0.142 nan 8.360 nan 0.000 0.506 96 V N -0.319 119.553 119.914 -0.071 0.000 2.521 96 V HA 0.094 4.238 4.120 0.039 0.000 0.239 96 V C 0.713 176.765 176.094 -0.070 0.000 1.053 96 V CA 0.544 62.813 62.300 -0.052 0.000 1.073 96 V CB 0.149 31.942 31.823 -0.051 0.000 0.746 96 V HN 0.111 nan 8.190 nan 0.000 0.476 97 L N 1.080 122.232 121.223 -0.119 0.000 2.318 97 L HA 0.489 4.852 4.340 0.039 0.000 0.277 97 L C -0.313 176.469 176.870 -0.146 0.000 1.008 97 L CA 0.104 54.853 54.840 -0.151 0.000 0.846 97 L CB 1.611 43.517 42.059 -0.254 0.000 1.220 97 L HN 0.129 nan 8.230 nan 0.000 0.423 98 S N 4.453 120.105 115.700 -0.079 0.000 2.480 98 S HA 0.502 4.996 4.470 0.039 0.000 0.286 98 S C -1.596 173.009 174.600 0.009 0.000 1.180 98 S CA -1.377 56.816 58.200 -0.012 0.000 1.075 98 S CB 1.394 64.666 63.200 0.121 0.000 0.996 98 S HN 0.434 nan 8.310 nan 0.000 0.487 99 P HA 0.070 nan 4.420 nan 0.000 0.239 99 P C 1.267 178.667 177.300 0.166 0.000 1.188 99 P CA 0.029 63.146 63.100 0.027 0.000 0.794 99 P CB 0.189 31.776 31.700 -0.189 0.000 0.937 100 R N 1.426 122.082 120.500 0.261 0.000 2.097 100 R HA -0.199 4.165 4.340 0.039 0.000 0.236 100 R C 1.945 178.344 176.300 0.165 0.000 1.135 100 R CA 2.201 58.453 56.100 0.254 0.000 0.934 100 R CB -0.440 29.988 30.300 0.213 0.000 0.846 100 R HN 0.009 nan 8.270 nan 0.000 0.431 101 E N -0.250 120.011 120.200 0.100 0.000 2.110 101 E HA -0.131 4.243 4.350 0.039 0.000 0.193 101 E C 1.915 178.519 176.600 0.007 0.000 0.988 101 E CA 1.242 57.667 56.400 0.043 0.000 0.804 101 E CB -0.084 29.623 29.700 0.012 0.000 0.745 101 E HN 0.160 nan 8.360 nan 0.000 0.458 102 V N -0.171 119.728 119.914 -0.024 0.000 2.548 102 V HA -0.197 3.947 4.120 0.039 0.000 0.249 102 V C 1.037 177.063 176.094 -0.113 0.000 1.055 102 V CA 1.395 63.615 62.300 -0.133 0.000 1.065 102 V CB -0.365 31.331 31.823 -0.211 0.000 0.681 102 V HN 0.338 nan 8.190 nan 0.000 0.462 103 Y N -0.028 120.250 120.300 -0.037 0.000 2.468 103 Y HA 0.041 4.609 4.550 0.030 0.000 0.268 103 Y C 2.423 178.259 175.900 -0.108 0.000 1.177 103 Y CA 0.433 58.469 58.100 -0.106 0.000 1.265 103 Y CB 0.044 38.382 38.460 -0.204 0.000 1.103 103 Y HN 0.344 nan 8.280 nan 0.000 0.522 104 S N -0.112 115.657 115.700 0.115 0.000 2.402 104 S HA -0.250 4.244 4.470 0.039 0.000 0.229 104 S C 1.807 176.421 174.600 0.023 0.000 1.021 104 S CA 1.013 59.260 58.200 0.077 0.000 0.974 104 S CB -1.292 61.953 63.200 0.075 0.000 0.800 104 S HN 0.611 nan 8.310 nan 0.000 0.484 105 F N 1.061 120.985 119.950 -0.042 0.000 2.494 105 F HA 0.246 4.792 4.527 0.032 0.000 0.298 105 F C 1.836 177.574 175.800 -0.104 0.000 1.106 105 F CA 0.533 58.493 58.000 -0.065 0.000 1.452 105 F CB -0.679 38.273 39.000 -0.079 0.000 1.085 105 F HN 0.114 nan 8.300 nan 0.000 0.569 106 M N -0.010 119.079 119.600 -0.851 0.000 2.428 106 M HA 0.076 4.579 4.480 0.039 0.000 0.239 106 M C 1.656 177.556 176.300 -0.666 0.000 1.121 106 M CA -0.056 54.652 55.300 -0.987 0.000 1.019 106 M CB 0.274 32.068 32.600 -1.342 0.000 1.485 106 M HN 0.129 nan 8.290 nan 0.000 0.484 107 V N 1.542 121.294 119.914 -0.271 0.000 2.392 107 V HA -0.177 3.967 4.120 0.039 0.000 0.249 107 V C -0.622 175.423 176.094 -0.082 0.000 1.059 107 V CA 2.005 64.257 62.300 -0.079 0.000 1.051 107 V CB -1.619 30.212 31.823 0.013 0.000 0.658 107 V HN 0.296 nan 8.190 nan 0.000 0.455 108 P HA -0.073 nan 4.420 nan 0.000 0.222 108 P C 1.701 178.938 177.300 -0.107 0.000 1.147 108 P CA 1.082 64.152 63.100 -0.051 0.000 0.790 108 P CB 0.097 31.775 31.700 -0.036 0.000 0.780 109 V N -1.978 117.758 119.914 -0.296 0.000 2.436 109 V HA -0.053 4.091 4.120 0.039 0.000 0.240 109 V C 1.988 177.953 176.094 -0.215 0.000 1.040 109 V CA 1.233 63.304 62.300 -0.382 0.000 1.052 109 V CB -1.031 30.279 31.823 -0.855 0.000 0.707 109 V HN 0.025 nan 8.190 nan 0.000 0.469 110 F N 0.940 120.771 119.950 -0.199 0.000 2.186 110 F HA 0.334 4.881 4.527 0.034 0.000 0.299 110 F C 1.387 177.098 175.800 -0.148 0.000 1.090 110 F CA 0.785 58.691 58.000 -0.157 0.000 1.307 110 F CB -0.112 38.812 39.000 -0.127 0.000 1.019 110 F HN 0.389 nan 8.300 nan 0.000 0.489 111 G N 1.029 109.885 108.800 0.094 0.000 2.674 111 G HA2 -0.125 3.858 3.960 0.039 0.000 0.686 111 G HA3 -0.125 3.858 3.960 0.039 0.000 0.686 111 G C -0.984 174.053 174.900 0.228 0.000 1.195 111 G CA -1.150 44.021 45.100 0.117 0.000 0.776 111 G HN 0.095 nan 8.290 nan 0.000 0.654 112 E N 0.208 120.590 120.200 0.304 0.000 2.384 112 E HA 0.402 4.776 4.350 0.039 0.000 0.266 112 E C 1.353 178.075 176.600 0.203 0.000 1.012 112 E CA 0.919 57.429 56.400 0.184 0.000 0.901 112 E CB 0.907 30.669 29.700 0.103 0.000 0.967 112 E HN 2.214 nan 8.360 nan 0.000 0.435 113 G N 1.789 110.658 108.800 0.114 0.000 2.153 113 G HA2 -0.265 3.719 3.960 0.039 0.000 0.252 113 G HA3 -0.265 3.719 3.960 0.039 0.000 0.252 113 G C 0.052 174.993 174.900 0.068 0.000 0.994 113 G CA 0.290 45.434 45.100 0.074 0.000 0.698 113 G HN 0.350 nan 8.290 nan 0.000 0.521 114 V N -0.631 119.325 119.914 0.069 0.000 2.628 114 V HA 0.857 5.001 4.120 0.039 0.000 0.306 114 V C 1.315 177.350 176.094 -0.099 0.000 1.045 114 V CA 0.227 62.525 62.300 -0.003 0.000 0.905 114 V CB 0.992 32.798 31.823 -0.028 0.000 0.997 114 V HN 2.154 nan 8.190 nan 0.000 0.436 115 A N 3.521 126.198 122.820 -0.238 0.000 5.308 115 A HA -0.320 4.024 4.320 0.039 0.000 0.321 115 A C 1.059 178.376 177.584 -0.445 0.000 1.849 115 A CA 2.231 53.946 52.037 -0.536 0.000 0.713 115 A CB -1.977 16.454 19.000 -0.950 0.000 1.360 115 A HN 1.092 nan 8.150 nan 0.000 0.384 116 Y N -0.053 120.173 120.300 -0.123 0.000 2.403 116 Y HA 0.110 4.682 4.550 0.036 0.000 0.291 116 Y C 2.813 178.732 175.900 0.032 0.000 1.143 116 Y CA 1.607 59.697 58.100 -0.016 0.000 1.257 116 Y CB -0.533 37.920 38.460 -0.011 0.000 0.984 116 Y HN 0.739 nan 8.280 nan 0.000 0.550 117 A N 0.370 123.265 122.820 0.126 0.000 2.119 117 A HA 0.314 4.658 4.320 0.039 0.000 0.216 117 A C 1.573 179.154 177.584 -0.005 0.000 1.152 117 A CA 0.513 52.596 52.037 0.076 0.000 0.708 117 A CB -0.756 18.303 19.000 0.099 0.000 0.805 117 A HN 0.264 nan 8.150 nan 0.000 0.460 118 A N 0.363 123.159 122.820 -0.040 0.000 2.332 118 A HA 0.562 4.906 4.320 0.039 0.000 0.258 118 A C -2.417 175.083 177.584 -0.140 0.000 1.087 118 A CA -1.433 50.556 52.037 -0.079 0.000 0.802 118 A CB -0.345 18.605 19.000 -0.084 0.000 1.042 118 A HN 0.199 nan 8.150 nan 0.000 0.489 119 P HA 0.020 nan 4.420 nan 0.000 0.266 119 P C -0.102 177.105 177.300 -0.156 0.000 1.193 119 P CA 0.460 63.421 63.100 -0.232 0.000 0.770 119 P CB 0.083 31.692 31.700 -0.151 0.000 0.836 120 Y N 2.831 123.123 120.300 -0.013 0.000 2.207 120 Y HA -0.173 4.376 4.550 -0.002 0.000 0.287 120 Y C -0.437 175.441 175.900 -0.037 0.000 1.156 120 Y CA 1.099 59.196 58.100 -0.005 0.000 1.182 120 Y CB -2.108 36.364 38.460 0.021 0.000 0.979 120 Y HN 0.479 nan 8.280 nan 0.000 0.521 121 P HA -0.155 nan 4.420 nan 0.000 0.216 121 P C 1.356 178.629 177.300 -0.046 0.000 1.153 121 P CA 1.482 64.589 63.100 0.012 0.000 0.848 121 P CB 0.074 31.769 31.700 -0.007 0.000 0.787 122 R N -0.271 120.177 120.500 -0.086 0.000 2.090 122 R HA 0.023 4.387 4.340 0.039 0.000 0.228 122 R C 2.305 178.545 176.300 -0.100 0.000 1.110 122 R CA 1.269 57.277 56.100 -0.155 0.000 0.973 122 R CB -1.596 28.571 30.300 -0.221 0.000 0.869 122 R HN 0.078 nan 8.270 nan 0.000 0.440 123 M N -0.134 119.422 119.600 -0.072 0.000 2.088 123 M HA -0.280 4.223 4.480 0.039 0.000 0.256 123 M C 2.105 178.348 176.300 -0.096 0.000 1.071 123 M CA 2.236 57.482 55.300 -0.090 0.000 1.097 123 M CB -0.185 32.408 32.600 -0.013 0.000 1.315 123 M HN 0.086 nan 8.290 nan 0.000 0.406 124 R N 0.302 120.769 120.500 -0.054 0.000 2.096 124 R HA -0.119 4.245 4.340 0.039 0.000 0.235 124 R C 1.794 178.000 176.300 -0.156 0.000 1.127 124 R CA 2.063 58.111 56.100 -0.087 0.000 0.968 124 R CB -0.296 29.966 30.300 -0.063 0.000 0.861 124 R HN 0.557 nan 8.270 nan 0.000 0.440 125 E N -0.247 119.856 120.200 -0.162 0.000 2.077 125 E HA -0.238 4.136 4.350 0.039 0.000 0.193 125 E C 2.093 178.413 176.600 -0.467 0.000 0.989 125 E CA 1.504 57.710 56.400 -0.322 0.000 0.800 125 E CB -0.016 29.622 29.700 -0.104 0.000 0.746 125 E HN 0.473 nan 8.360 nan 0.000 0.452 126 Q N 0.294 120.033 119.800 -0.101 0.000 2.084 126 Q HA -0.149 4.214 4.340 0.039 0.000 0.202 126 Q C 2.340 178.301 176.000 -0.065 0.000 0.978 126 Q CA 1.057 56.891 55.803 0.052 0.000 0.844 126 Q CB -0.068 28.702 28.738 0.054 0.000 0.898 126 Q HN 0.293 nan 8.270 nan 0.000 0.426 127 L N 0.709 121.848 121.223 -0.140 0.000 2.046 127 L HA -0.210 4.153 4.340 0.039 0.000 0.208 127 L C 1.939 178.748 176.870 -0.101 0.000 1.077 127 L CA 0.764 55.531 54.840 -0.121 0.000 0.747 127 L CB -0.465 41.521 42.059 -0.122 0.000 0.896 127 L HN 0.247 nan 8.230 nan 0.000 0.432 128 N N 0.027 118.617 118.700 -0.182 0.000 2.149 128 N HA -0.177 4.587 4.740 0.039 0.000 0.188 128 N C 1.797 177.235 175.510 -0.119 0.000 1.019 128 N CA 1.472 54.410 53.050 -0.187 0.000 0.857 128 N CB -0.436 37.877 38.487 -0.290 0.000 0.997 128 N HN 0.297 nan 8.380 nan 0.000 0.426 129 F N 0.243 120.175 119.950 -0.030 0.000 2.134 129 F HA -0.125 4.427 4.527 0.041 0.000 0.299 129 F C 2.152 177.927 175.800 -0.042 0.000 1.097 129 F CA 0.089 58.061 58.000 -0.046 0.000 1.264 129 F CB -0.164 38.796 39.000 -0.067 0.000 1.001 129 F HN 0.039 nan 8.300 nan 0.000 0.479 130 L N 0.799 122.100 121.223 0.131 0.000 2.027 130 L HA -0.100 4.264 4.340 0.039 0.000 0.206 130 L C 2.434 179.331 176.870 0.044 0.000 1.074 130 L CA 1.936 56.817 54.840 0.068 0.000 0.745 130 L CB -1.250 40.828 42.059 0.032 0.000 0.898 130 L HN 0.037 nan 8.230 nan 0.000 0.433 131 A N -0.756 122.080 122.820 0.026 0.000 1.940 131 A HA -0.231 4.112 4.320 0.039 0.000 0.219 131 A C 2.080 179.666 177.584 0.003 0.000 1.176 131 A CA 1.826 53.872 52.037 0.015 0.000 0.631 131 A CB -0.683 18.314 19.000 -0.005 0.000 0.814 131 A HN 0.643 nan 8.150 nan 0.000 0.446 132 E N -0.283 119.927 120.200 0.016 0.000 2.516 132 E HA -0.081 4.293 4.350 0.039 0.000 0.199 132 E C 0.861 177.457 176.600 -0.007 0.000 1.069 132 E CA 0.370 56.773 56.400 0.004 0.000 0.876 132 E CB 0.065 29.794 29.700 0.048 0.000 0.843 132 E HN 0.519 nan 8.360 nan 0.000 0.530 133 E N -0.039 120.167 120.200 0.009 0.000 2.479 133 E HA 0.058 4.431 4.350 0.039 0.000 0.193 133 E C 0.508 177.114 176.600 0.011 0.000 1.049 133 E CA 0.266 56.669 56.400 0.006 0.000 0.870 133 E CB 0.520 30.232 29.700 0.019 0.000 0.944 133 E HN 0.274 nan 8.360 nan 0.000 0.492 134 L N 1.686 122.908 121.223 -0.002 0.000 3.100 134 L HA 0.182 4.546 4.340 0.039 0.000 0.259 134 L C 0.575 177.326 176.870 -0.199 0.000 1.316 134 L CA -0.385 54.489 54.840 0.056 0.000 0.992 134 L CB 0.312 42.456 42.059 0.140 0.000 1.390 134 L HN -0.097 nan 8.230 nan 0.000 0.550 135 T N -4.065 110.316 114.554 -0.288 0.000 2.816 135 T HA 0.253 4.626 4.350 0.039 0.000 0.282 135 T C 1.532 175.777 174.700 -0.759 0.000 0.993 135 T CA -0.719 61.143 62.100 -0.397 0.000 0.994 135 T CB 1.732 70.444 68.868 -0.259 0.000 1.025 135 T HN -0.058 nan 8.240 nan 0.000 0.529 136 I N 0.974 121.167 120.570 -0.628 0.000 2.286 136 I HA -0.087 4.106 4.170 0.039 0.000 0.248 136 I C 2.918 178.730 176.117 -0.508 0.000 1.115 136 I CA 1.470 62.402 61.300 -0.613 0.000 1.392 136 I CB -2.092 35.722 38.000 -0.310 0.000 1.065 136 I HN 0.902 nan 8.210 nan 0.000 0.418 137 A N 0.673 123.257 122.820 -0.394 0.000 1.933 137 A HA -0.187 4.157 4.320 0.039 0.000 0.218 137 A C 2.239 179.623 177.584 -0.333 0.000 1.175 137 A CA 1.278 53.122 52.037 -0.322 0.000 0.628 137 A CB -0.360 18.505 19.000 -0.225 0.000 0.814 137 A HN 0.273 nan 8.150 nan 0.000 0.444 138 K N -0.726 119.433 120.400 -0.401 0.000 2.147 138 K HA -0.085 4.259 4.320 0.039 0.000 0.205 138 K C 1.553 177.706 176.600 -0.744 0.000 1.049 138 K CA 0.938 56.875 56.287 -0.584 0.000 0.936 138 K CB -0.547 31.538 32.500 -0.690 0.000 0.722 138 K HN 0.508 nan 8.250 nan 0.000 0.446 139 F N 2.763 122.311 119.950 -0.670 0.000 2.234 139 F HA -0.102 4.448 4.527 0.038 0.000 0.299 139 F C 2.385 178.112 175.800 -0.122 0.000 1.087 139 F CA 0.706 58.501 58.000 -0.342 0.000 1.340 139 F CB -0.845 38.191 39.000 0.060 0.000 1.031 139 F HN 0.061 nan 8.300 nan 0.000 0.500 140 Q N 0.352 120.083 119.800 -0.115 0.000 2.133 140 Q HA -0.238 4.126 4.340 0.039 0.000 0.208 140 Q C 1.633 177.661 176.000 0.047 0.000 0.991 140 Q CA 1.640 57.390 55.803 -0.089 0.000 0.867 140 Q CB -0.933 27.674 28.738 -0.219 0.000 0.911 140 Q HN 0.469 nan 8.270 nan 0.000 0.417 141 N N -0.283 118.437 118.700 0.034 0.000 2.376 141 N HA -0.017 4.746 4.740 0.039 0.000 0.177 141 N C 1.603 177.305 175.510 0.320 0.000 1.024 141 N CA 0.437 53.572 53.050 0.143 0.000 0.893 141 N CB -0.184 38.380 38.487 0.129 0.000 0.980 141 N HN 0.141 nan 8.380 nan 0.000 0.439 142 F N 1.625 121.643 119.950 0.112 0.000 2.134 142 F HA -0.061 4.489 4.527 0.038 0.000 0.299 142 F C 2.417 178.255 175.800 0.064 0.000 1.097 142 F CA 0.110 58.169 58.000 0.098 0.000 1.264 142 F CB -1.141 37.923 39.000 0.108 0.000 1.001 142 F HN -0.211 nan 8.300 nan 0.000 0.479 143 V N 1.631 121.713 119.914 0.281 0.000 2.231 143 V HA -0.253 3.890 4.120 0.039 0.000 0.248 143 V C -0.136 176.028 176.094 0.117 0.000 1.054 143 V CA 2.448 64.842 62.300 0.157 0.000 1.015 143 V CB -2.084 29.821 31.823 0.137 0.000 0.638 143 V HN 0.149 nan 8.190 nan 0.000 0.444 144 P HA -0.066 nan 4.420 nan 0.000 0.221 144 P C 1.531 178.897 177.300 0.109 0.000 1.150 144 P CA 1.884 65.042 63.100 0.097 0.000 0.800 144 P CB -0.079 31.666 31.700 0.075 0.000 0.787 145 A N 0.243 123.132 122.820 0.114 0.000 1.873 145 A HA -0.142 4.202 4.320 0.039 0.000 0.215 145 A C 2.297 179.941 177.584 0.101 0.000 1.186 145 A CA 1.361 53.462 52.037 0.108 0.000 0.616 145 A CB -1.570 17.483 19.000 0.088 0.000 0.823 145 A HN 0.090 nan 8.150 nan 0.000 0.442 146 I N -0.583 120.019 120.570 0.053 0.000 2.118 146 I HA -0.358 3.835 4.170 0.039 0.000 0.241 146 I C 2.855 178.984 176.117 0.019 0.000 1.070 146 I CA 2.109 63.407 61.300 -0.003 0.000 1.327 146 I CB -0.447 37.527 38.000 -0.043 0.000 1.034 146 I HN 0.529 nan 8.210 nan 0.000 0.405 147 Q N 0.105 119.938 119.800 0.056 0.000 2.124 147 Q HA -0.293 4.071 4.340 0.039 0.000 0.202 147 Q C 2.210 178.257 176.000 0.079 0.000 0.977 147 Q CA 1.792 57.631 55.803 0.061 0.000 0.850 147 Q CB -0.128 28.655 28.738 0.075 0.000 0.901 147 Q HN 0.562 nan 8.270 nan 0.000 0.429 148 H N 0.498 119.577 119.070 0.015 0.000 2.289 148 H HA -0.145 4.434 4.556 0.039 0.000 0.296 148 H C 1.798 177.128 175.328 0.004 0.000 1.091 148 H CA 2.219 58.275 56.048 0.014 0.000 1.274 148 H CB 0.128 29.901 29.762 0.019 0.000 1.364 148 H HN 0.248 nan 8.280 nan 0.000 0.490 149 E N 0.009 120.163 120.200 -0.076 0.000 2.110 149 E HA -0.117 4.256 4.350 0.039 0.000 0.193 149 E C 2.630 179.159 176.600 -0.119 0.000 0.988 149 E CA 1.074 57.392 56.400 -0.136 0.000 0.804 149 E CB -0.439 29.232 29.700 -0.049 0.000 0.745 149 E HN 0.396 nan 8.360 nan 0.000 0.458 150 V N 1.585 121.442 119.914 -0.095 0.000 2.261 150 V HA -0.245 3.899 4.120 0.039 0.000 0.246 150 V C 2.450 178.490 176.094 -0.090 0.000 1.047 150 V CA 1.753 63.987 62.300 -0.111 0.000 1.015 150 V CB -0.439 31.333 31.823 -0.084 0.000 0.642 150 V HN 0.200 nan 8.190 nan 0.000 0.446 151 R N 0.070 120.531 120.500 -0.065 0.000 2.096 151 R HA -0.148 4.215 4.340 0.039 0.000 0.235 151 R C 2.386 178.625 176.300 -0.102 0.000 1.127 151 R CA 1.266 57.338 56.100 -0.048 0.000 0.968 151 R CB -0.374 29.924 30.300 -0.003 0.000 0.861 151 R HN 0.516 nan 8.270 nan 0.000 0.440 152 K N -0.111 120.183 120.400 -0.177 0.000 2.097 152 K HA -0.153 4.190 4.320 0.039 0.000 0.206 152 K C 1.925 178.426 176.600 -0.166 0.000 1.049 152 K CA 1.250 57.421 56.287 -0.194 0.000 0.933 152 K CB -0.229 32.099 32.500 -0.286 0.000 0.717 152 K HN 0.103 nan 8.250 nan 0.000 0.442 153 F N 1.551 121.327 119.950 -0.290 0.000 2.146 153 F HA -0.155 4.396 4.527 0.040 0.000 0.298 153 F C 2.147 177.654 175.800 -0.488 0.000 1.096 153 F CA 1.385 59.172 58.000 -0.356 0.000 1.275 153 F CB -0.054 38.706 39.000 -0.401 0.000 1.008 153 F HN -0.099 nan 8.300 nan 0.000 0.480 154 M N -0.077 119.306 119.600 -0.361 0.000 2.175 154 M HA -0.128 4.375 4.480 0.039 0.000 0.264 154 M C 2.416 178.562 176.300 -0.257 0.000 1.063 154 M CA 1.492 56.492 55.300 -0.500 0.000 1.119 154 M CB -0.617 31.843 32.600 -0.233 0.000 1.377 154 M HN 0.306 nan 8.290 nan 0.000 0.415 155 A N 0.342 123.059 122.820 -0.170 0.000 1.930 155 A HA 0.006 4.349 4.320 0.039 0.000 0.217 155 A C 2.351 179.844 177.584 -0.151 0.000 1.175 155 A CA 1.784 53.761 52.037 -0.099 0.000 0.627 155 A CB -0.801 18.161 19.000 -0.063 0.000 0.815 155 A HN 0.474 nan 8.150 nan 0.000 0.443 156 A N -0.256 122.408 122.820 -0.261 0.000 1.929 156 A HA -0.100 4.243 4.320 0.039 0.000 0.216 156 A C 1.890 179.287 177.584 -0.312 0.000 1.176 156 A CA 1.555 53.430 52.037 -0.270 0.000 0.628 156 A CB -0.311 18.511 19.000 -0.296 0.000 0.816 156 A HN 0.578 nan 8.150 nan 0.000 0.444 157 N N -2.388 115.997 118.700 -0.526 0.000 2.397 157 N HA 0.008 4.771 4.740 0.039 0.000 0.190 157 N C -0.456 175.027 175.510 -0.045 0.000 1.099 157 N CA 0.258 53.058 53.050 -0.416 0.000 0.876 157 N CB 0.315 38.259 38.487 -0.905 0.000 1.143 157 N HN 0.585 nan 8.380 nan 0.000 0.468 158 W N 2.912 123.939 121.300 -0.455 0.000 1.843 158 W HA 0.304 4.987 4.660 0.039 0.000 0.309 158 W C 0.286 176.670 176.519 -0.225 0.000 0.773 158 W CA -1.204 55.669 57.345 -0.786 0.000 2.405 158 W CB -0.560 28.164 29.460 -1.227 0.000 2.324 158 W HN 0.077 nan 8.180 nan 0.000 0.517 159 D N -0.142 120.362 120.400 0.174 0.000 2.349 159 D HA -0.031 4.633 4.640 0.039 0.000 0.214 159 D C 0.668 177.099 176.300 0.217 0.000 1.063 159 D CA 0.395 54.492 54.000 0.163 0.000 0.847 159 D CB 0.451 41.292 40.800 0.067 0.000 0.933 159 D HN 0.136 nan 8.370 nan 0.000 0.513 160 K N 0.367 120.976 120.400 0.349 0.000 2.450 160 K HA 0.255 4.599 4.320 0.039 0.000 0.248 160 K C 0.137 176.885 176.600 0.248 0.000 1.056 160 K CA -0.654 55.775 56.287 0.237 0.000 0.974 160 K CB 0.576 33.163 32.500 0.145 0.000 1.334 160 K HN -0.403 nan 8.250 nan 0.000 0.516 161 D N 0.731 121.190 120.400 0.097 0.000 2.123 161 D HA -0.123 4.541 4.640 0.039 0.000 0.196 161 D C -0.212 176.078 176.300 -0.017 0.000 0.992 161 D CA 1.618 55.640 54.000 0.038 0.000 0.833 161 D CB 0.245 41.038 40.800 -0.011 0.000 0.954 161 D HN 0.510 nan 8.370 nan 0.000 0.455 162 E N -2.069 118.034 120.200 -0.161 0.000 2.407 162 E HA 0.666 5.039 4.350 0.039 0.000 0.279 162 E C -0.355 175.808 176.600 -0.730 0.000 1.012 162 E CA -1.077 55.010 56.400 -0.522 0.000 0.800 162 E CB 2.141 31.639 29.700 -0.337 0.000 1.276 162 E HN 0.068 nan 8.360 nan 0.000 0.452 163 G N 0.348 108.419 108.800 -1.216 0.000 2.506 163 G HA2 0.389 4.372 3.960 0.039 0.000 0.292 163 G HA3 0.389 4.372 3.960 0.039 0.000 0.292 163 G C -1.828 172.782 174.900 -0.484 0.000 1.425 163 G CA -0.784 43.922 45.100 -0.657 0.000 0.788 163 G HN 0.515 nan 8.290 nan 0.000 0.490 164 E N -0.619 119.489 120.200 -0.153 0.000 2.179 164 E HA 0.699 5.072 4.350 0.039 0.000 0.275 164 E C -0.253 176.375 176.600 0.046 0.000 0.945 164 E CA -0.855 55.508 56.400 -0.061 0.000 0.792 164 E CB 1.476 31.145 29.700 -0.052 0.000 1.125 164 E HN 0.668 nan 8.360 nan 0.000 0.397 165 I N 0.489 121.088 120.570 0.048 0.000 3.095 165 I HA 0.501 4.694 4.170 0.039 0.000 0.310 165 I C -1.030 175.112 176.117 0.042 0.000 1.196 165 I CA -1.222 60.132 61.300 0.090 0.000 0.985 165 I CB 2.101 40.176 38.000 0.125 0.000 1.250 165 I HN 0.315 nan 8.210 nan 0.000 0.446 166 N N 2.813 121.549 118.700 0.060 0.000 2.462 166 N HA 0.181 4.944 4.740 0.039 0.000 0.242 166 N C 0.279 175.795 175.510 0.010 0.000 1.010 166 N CA -0.355 52.701 53.050 0.009 0.000 0.939 166 N CB 1.559 40.045 38.487 -0.001 0.000 1.127 166 N HN 0.835 nan 8.380 nan 0.000 0.509 167 L N 5.035 126.227 121.223 -0.052 0.000 2.131 167 L HA -0.054 4.309 4.340 0.039 0.000 0.210 167 L C 1.875 178.682 176.870 -0.104 0.000 1.092 167 L CA 1.368 56.161 54.840 -0.078 0.000 0.759 167 L CB -0.532 41.418 42.059 -0.181 0.000 0.903 167 L HN 0.633 nan 8.230 nan 0.000 0.435 168 L N -0.725 120.413 121.223 -0.142 0.000 2.072 168 L HA -0.143 4.221 4.340 0.039 0.000 0.205 168 L C 2.319 179.121 176.870 -0.113 0.000 1.079 168 L CA 1.626 56.365 54.840 -0.168 0.000 0.752 168 L CB -0.517 41.412 42.059 -0.217 0.000 0.906 168 L HN 0.338 nan 8.230 nan 0.000 0.436 169 E N -0.501 119.658 120.200 -0.067 0.000 2.072 169 E HA -0.208 4.166 4.350 0.039 0.000 0.191 169 E C 1.707 178.289 176.600 -0.031 0.000 0.985 169 E CA 1.373 57.753 56.400 -0.033 0.000 0.801 169 E CB -0.089 29.617 29.700 0.010 0.000 0.750 169 E HN 0.538 nan 8.360 nan 0.000 0.452 170 D N 0.057 120.463 120.400 0.010 0.000 2.117 170 D HA -0.112 4.551 4.640 0.039 0.000 0.198 170 D C 1.923 178.006 176.300 -0.362 0.000 0.982 170 D CA 0.697 54.658 54.000 -0.064 0.000 0.828 170 D CB -0.445 40.530 40.800 0.292 0.000 0.967 170 D HN 0.190 nan 8.370 nan 0.000 0.464 171 C N 0.067 119.237 119.300 -0.217 0.000 2.413 171 C HA -0.111 4.372 4.460 0.039 0.000 0.276 171 C C 2.972 177.825 174.990 -0.229 0.000 1.248 171 C CA 1.122 59.995 59.018 -0.243 0.000 1.742 171 C CB -0.909 26.732 27.740 -0.165 0.000 2.017 171 C HN 0.348 nan 8.230 nan 0.000 0.481 172 S N 0.217 115.819 115.700 -0.164 0.000 2.356 172 S HA -0.187 4.306 4.470 0.039 0.000 0.223 172 S C 1.847 176.356 174.600 -0.153 0.000 1.032 172 S CA 2.436 60.567 58.200 -0.115 0.000 1.005 172 S CB -0.491 62.674 63.200 -0.059 0.000 0.867 172 S HN 0.699 nan 8.310 nan 0.000 0.449 173 T N 2.686 117.124 114.554 -0.193 0.000 2.652 173 T HA -0.102 4.271 4.350 0.039 0.000 0.267 173 T C 1.885 176.401 174.700 -0.306 0.000 1.039 173 T CA 1.881 63.861 62.100 -0.201 0.000 1.153 173 T CB -0.399 68.397 68.868 -0.120 0.000 0.863 173 T HN 0.424 nan 8.240 nan 0.000 0.428 174 M N 0.334 119.596 119.600 -0.563 0.000 2.108 174 M HA -0.069 4.434 4.480 0.039 0.000 0.261 174 M C 2.222 178.355 176.300 -0.278 0.000 1.066 174 M CA 1.413 56.415 55.300 -0.497 0.000 1.107 174 M CB -0.530 31.702 32.600 -0.612 0.000 1.356 174 M HN 0.169 nan 8.290 nan 0.000 0.406 175 I N 0.189 120.618 120.570 -0.234 0.000 2.226 175 I HA -0.258 3.935 4.170 0.039 0.000 0.245 175 I C 2.421 178.463 176.117 -0.125 0.000 1.100 175 I CA 1.557 62.755 61.300 -0.170 0.000 1.374 175 I CB -0.846 37.069 38.000 -0.141 0.000 1.057 175 I HN 0.340 nan 8.210 nan 0.000 0.413 176 I N 1.111 121.617 120.570 -0.107 0.000 2.315 176 I HA -0.306 3.888 4.170 0.039 0.000 0.248 176 I C 2.139 178.250 176.117 -0.010 0.000 1.117 176 I CA 1.371 62.641 61.300 -0.051 0.000 1.404 176 I CB -0.124 37.847 38.000 -0.048 0.000 1.071 176 I HN 0.232 nan 8.210 nan 0.000 0.419 177 N N 0.569 119.244 118.700 -0.040 0.000 2.142 177 N HA -0.173 4.591 4.740 0.039 0.000 0.186 177 N C 1.898 177.388 175.510 -0.034 0.000 1.023 177 N CA 2.155 55.197 53.050 -0.013 0.000 0.852 177 N CB -0.967 37.504 38.487 -0.028 0.000 0.998 177 N HN 0.525 nan 8.380 nan 0.000 0.424 178 T N -1.247 113.255 114.554 -0.086 0.000 2.737 178 T HA 0.045 4.419 4.350 0.039 0.000 0.265 178 T C 2.048 176.685 174.700 -0.104 0.000 1.038 178 T CA 1.334 63.371 62.100 -0.104 0.000 1.144 178 T CB -0.581 68.193 68.868 -0.156 0.000 0.866 178 T HN 0.163 nan 8.240 nan 0.000 0.434 179 A N 0.759 123.529 122.820 -0.084 0.000 1.908 179 A HA -0.054 4.289 4.320 0.039 0.000 0.218 179 A C 2.800 180.292 177.584 -0.154 0.000 1.181 179 A CA 1.631 53.662 52.037 -0.010 0.000 0.627 179 A CB -1.495 17.528 19.000 0.038 0.000 0.818 179 A HN 0.720 nan 8.150 nan 0.000 0.445 180 C N -1.568 117.678 119.300 -0.090 0.000 2.446 180 C HA -0.076 4.408 4.460 0.039 0.000 0.277 180 C C 2.824 177.766 174.990 -0.079 0.000 1.275 180 C CA 1.332 60.304 59.018 -0.076 0.000 1.727 180 C CB -1.111 26.783 27.740 0.257 0.000 2.010 180 C HN 0.747 nan 8.230 nan 0.000 0.486 181 Q N 0.122 119.900 119.800 -0.037 0.000 2.135 181 Q HA -0.175 4.189 4.340 0.039 0.000 0.204 181 Q C 2.128 178.063 176.000 -0.109 0.000 0.981 181 Q CA 2.174 57.962 55.803 -0.024 0.000 0.856 181 Q CB -0.517 28.232 28.738 0.019 0.000 0.902 181 Q HN 0.732 nan 8.270 nan 0.000 0.425 182 C N -1.026 118.112 119.300 -0.270 0.000 2.476 182 C HA 0.005 4.489 4.460 0.039 0.000 0.278 182 C C 2.376 177.076 174.990 -0.484 0.000 1.274 182 C CA 0.530 59.184 59.018 -0.606 0.000 1.713 182 C CB -0.950 26.066 27.740 -1.206 0.000 2.039 182 C HN 0.510 nan 8.230 nan 0.000 0.484 183 L N -1.755 119.153 121.223 -0.525 0.000 2.354 183 L HA 0.225 4.589 4.340 0.039 0.000 0.212 183 L C 0.055 176.737 176.870 -0.314 0.000 1.091 183 L CA 0.683 55.201 54.840 -0.537 0.000 0.828 183 L CB -0.202 41.334 42.059 -0.873 0.000 0.973 183 L HN 0.281 nan 8.230 nan 0.000 0.461 184 F N -0.275 119.658 119.950 -0.028 0.000 2.520 184 F HA 0.531 5.081 4.527 0.038 0.000 0.322 184 F C 1.044 176.833 175.800 -0.019 0.000 1.103 184 F CA -1.182 56.799 58.000 -0.032 0.000 0.926 184 F CB 1.290 40.254 39.000 -0.060 0.000 1.154 184 F HN -0.193 nan 8.300 nan 0.000 0.453 185 G N 1.034 109.938 108.800 0.173 0.000 2.664 185 G HA2 0.011 3.994 3.960 0.039 0.000 0.242 185 G HA3 0.011 3.994 3.960 0.039 0.000 0.242 185 G C 0.654 175.599 174.900 0.075 0.000 1.225 185 G CA -0.248 44.907 45.100 0.091 0.000 0.849 185 G HN 0.899 nan 8.290 nan 0.000 0.581 186 E N -0.108 120.121 120.200 0.049 0.000 2.085 186 E HA -0.222 4.152 4.350 0.039 0.000 0.194 186 E C 2.095 178.707 176.600 0.020 0.000 0.994 186 E CA 1.627 58.051 56.400 0.039 0.000 0.801 186 E CB 0.029 29.746 29.700 0.028 0.000 0.743 186 E HN 0.661 nan 8.360 nan 0.000 0.453 187 D N 0.819 121.223 120.400 0.007 0.000 2.123 187 D HA -0.227 4.436 4.640 0.039 0.000 0.196 187 D C 2.081 178.357 176.300 -0.039 0.000 0.992 187 D CA 0.825 54.816 54.000 -0.014 0.000 0.833 187 D CB -0.581 40.209 40.800 -0.017 0.000 0.954 187 D HN 0.277 nan 8.370 nan 0.000 0.455 188 L N 0.541 121.733 121.223 -0.050 0.000 2.072 188 L HA 0.032 4.396 4.340 0.039 0.000 0.205 188 L C 2.485 179.280 176.870 -0.125 0.000 1.079 188 L CA 1.423 56.185 54.840 -0.130 0.000 0.752 188 L CB -0.558 41.394 42.059 -0.179 0.000 0.906 188 L HN -0.129 nan 8.230 nan 0.000 0.436 189 R N -0.406 120.079 120.500 -0.025 0.000 2.120 189 R HA -0.160 4.204 4.340 0.039 0.000 0.234 189 R C 2.221 178.520 176.300 -0.002 0.000 1.123 189 R CA 1.546 57.655 56.100 0.016 0.000 0.975 189 R CB -0.254 30.095 30.300 0.081 0.000 0.866 189 R HN 0.405 nan 8.270 nan 0.000 0.446 190 K N 0.022 120.416 120.400 -0.009 0.000 2.025 190 K HA -0.155 4.189 4.320 0.039 0.000 0.207 190 K C 2.169 178.754 176.600 -0.025 0.000 1.049 190 K CA 1.226 57.508 56.287 -0.008 0.000 0.933 190 K CB -0.095 32.402 32.500 -0.006 0.000 0.714 190 K HN -0.095 nan 8.250 nan 0.000 0.438 191 R N 0.823 121.292 120.500 -0.051 0.000 2.115 191 R HA -0.024 4.340 4.340 0.039 0.000 0.230 191 R C 0.228 176.482 176.300 -0.076 0.000 1.111 191 R CA 1.068 57.130 56.100 -0.063 0.000 0.976 191 R CB -0.003 30.248 30.300 -0.081 0.000 0.870 191 R HN 0.049 nan 8.270 nan 0.000 0.445 192 L N 2.350 123.504 121.223 -0.114 0.000 2.556 192 L HA 0.300 4.663 4.340 0.039 0.000 0.243 192 L C -1.397 175.434 176.870 -0.065 0.000 1.331 192 L CA -0.788 53.965 54.840 -0.145 0.000 0.927 192 L CB 0.564 42.399 42.059 -0.372 0.000 1.219 192 L HN 0.209 nan 8.230 nan 0.000 0.490 193 D N 0.932 121.339 120.400 0.010 0.000 2.361 193 D HA 0.070 4.734 4.640 0.039 0.000 0.239 193 D C 1.216 177.594 176.300 0.129 0.000 1.200 193 D CA 0.334 54.370 54.000 0.059 0.000 0.915 193 D CB 1.111 41.940 40.800 0.048 0.000 1.170 193 D HN 0.314 nan 8.370 nan 0.000 0.444 194 A N 1.389 124.297 122.820 0.146 0.000 1.927 194 A HA -0.296 4.047 4.320 0.039 0.000 0.220 194 A C 2.271 179.937 177.584 0.138 0.000 1.185 194 A CA 2.251 54.391 52.037 0.172 0.000 0.639 194 A CB -0.734 18.335 19.000 0.115 0.000 0.820 194 A HN 0.732 nan 8.150 nan 0.000 0.451 195 R N -0.653 119.904 120.500 0.096 0.000 2.083 195 R HA -0.176 4.188 4.340 0.039 0.000 0.237 195 R C 2.489 178.842 176.300 0.088 0.000 1.137 195 R CA 1.940 58.085 56.100 0.074 0.000 0.951 195 R CB -0.304 30.029 30.300 0.055 0.000 0.851 195 R HN 0.601 nan 8.270 nan 0.000 0.434 196 R N -0.798 119.764 120.500 0.104 0.000 2.090 196 R HA -0.121 4.242 4.340 0.039 0.000 0.228 196 R C 2.184 178.597 176.300 0.189 0.000 1.110 196 R CA 1.128 57.292 56.100 0.106 0.000 0.973 196 R CB -0.303 30.038 30.300 0.070 0.000 0.869 196 R HN 0.175 nan 8.270 nan 0.000 0.440 197 F N 1.329 121.285 119.950 0.009 0.000 2.084 197 F HA 0.014 4.565 4.527 0.039 0.000 0.296 197 F C 2.139 177.949 175.800 0.017 0.000 1.111 197 F CA 0.958 58.966 58.000 0.014 0.000 1.224 197 F CB -1.016 38.006 39.000 0.037 0.000 0.991 197 F HN 0.098 nan 8.300 nan 0.000 0.471 198 A N 0.183 123.025 122.820 0.036 0.000 1.884 198 A HA -0.322 4.022 4.320 0.039 0.000 0.219 198 A C 2.171 179.735 177.584 -0.034 0.000 1.197 198 A CA 2.254 54.246 52.037 -0.075 0.000 0.637 198 A CB -1.164 17.813 19.000 -0.038 0.000 0.827 198 A HN 0.579 nan 8.150 nan 0.000 0.450 199 Q N -0.734 119.082 119.800 0.026 0.000 2.077 199 Q HA -0.189 4.175 4.340 0.039 0.000 0.206 199 Q C 2.152 178.179 176.000 0.045 0.000 0.989 199 Q CA 1.823 57.648 55.803 0.036 0.000 0.853 199 Q CB -0.362 28.406 28.738 0.050 0.000 0.907 199 Q HN 0.711 nan 8.270 nan 0.000 0.418 200 L N -0.055 121.215 121.223 0.078 0.000 2.056 200 L HA -0.199 4.164 4.340 0.039 0.000 0.207 200 L C 2.233 179.152 176.870 0.082 0.000 1.078 200 L CA 0.844 55.746 54.840 0.103 0.000 0.749 200 L CB -0.248 41.919 42.059 0.180 0.000 0.901 200 L HN 0.269 nan 8.230 nan 0.000 0.433 201 L N -0.821 120.397 121.223 -0.009 0.000 2.072 201 L HA -0.129 4.234 4.340 0.039 0.000 0.205 201 L C 2.834 179.676 176.870 -0.047 0.000 1.079 201 L CA 0.977 55.771 54.840 -0.076 0.000 0.752 201 L CB -0.668 41.162 42.059 -0.382 0.000 0.906 201 L HN 0.203 nan 8.230 nan 0.000 0.436 202 A N 0.114 122.904 122.820 -0.049 0.000 1.933 202 A HA -0.261 4.082 4.320 0.039 0.000 0.218 202 A C 2.368 179.988 177.584 0.060 0.000 1.175 202 A CA 1.981 54.017 52.037 -0.002 0.000 0.628 202 A CB -0.412 18.590 19.000 0.004 0.000 0.814 202 A HN 0.313 nan 8.150 nan 0.000 0.444 203 K N -0.822 119.620 120.400 0.069 0.000 2.026 203 K HA -0.117 4.226 4.320 0.039 0.000 0.208 203 K C 2.115 178.787 176.600 0.120 0.000 1.048 203 K CA 1.799 58.136 56.287 0.084 0.000 0.929 203 K CB -0.269 32.275 32.500 0.075 0.000 0.713 203 K HN 0.509 nan 8.250 nan 0.000 0.439 204 M N 0.460 120.158 119.600 0.162 0.000 2.065 204 M HA -0.211 4.292 4.480 0.039 0.000 0.259 204 M C 2.313 178.795 176.300 0.303 0.000 1.069 204 M CA 1.938 57.372 55.300 0.224 0.000 1.110 204 M CB -0.433 32.350 32.600 0.306 0.000 1.328 204 M HN 0.273 nan 8.290 nan 0.000 0.405 205 E N 0.486 120.919 120.200 0.387 0.000 2.085 205 E HA -0.223 4.150 4.350 0.039 0.000 0.194 205 E C 1.822 178.563 176.600 0.235 0.000 0.994 205 E CA 1.830 58.458 56.400 0.379 0.000 0.801 205 E CB -0.017 29.768 29.700 0.141 0.000 0.743 205 E HN 0.528 nan 8.360 nan 0.000 0.453 206 S N -0.157 115.637 115.700 0.158 0.000 2.555 206 S HA -0.070 4.423 4.470 0.039 0.000 0.230 206 S C 1.872 176.542 174.600 0.115 0.000 0.978 206 S CA 0.919 59.191 58.200 0.119 0.000 0.934 206 S CB -0.031 63.221 63.200 0.086 0.000 0.766 206 S HN 0.287 nan 8.310 nan 0.000 0.533 207 S N 0.758 116.535 115.700 0.128 0.000 2.528 207 S HA 0.279 4.772 4.470 0.039 0.000 0.219 207 S C 0.539 175.213 174.600 0.123 0.000 0.985 207 S CA -0.569 57.696 58.200 0.109 0.000 0.914 207 S CB -0.598 62.658 63.200 0.092 0.000 0.776 207 S HN 0.541 nan 8.310 nan 0.000 0.526 208 L N 2.074 123.399 121.223 0.170 0.000 2.349 208 L HA 0.459 4.823 4.340 0.039 0.000 0.275 208 L C -0.415 176.574 176.870 0.197 0.000 1.115 208 L CA -0.251 54.735 54.840 0.243 0.000 0.820 208 L CB 0.983 43.254 42.059 0.353 0.000 1.135 208 L HN 0.277 nan 8.230 nan 0.000 0.445 209 I N 4.800 125.482 120.570 0.188 0.000 2.502 209 I HA 0.206 4.400 4.170 0.039 0.000 0.276 209 I C -1.705 174.294 176.117 -0.197 0.000 1.057 209 I CA -1.538 59.780 61.300 0.031 0.000 1.163 209 I CB 1.530 39.552 38.000 0.037 0.000 1.288 209 I HN 0.383 nan 8.210 nan 0.000 0.479 210 P HA -0.179 nan 4.420 nan 0.000 0.219 210 P C 1.555 178.506 177.300 -0.581 0.000 1.146 210 P CA 0.924 63.286 63.100 -1.231 0.000 0.808 210 P CB 0.330 31.581 31.700 -0.747 0.000 0.779 211 A N 0.030 122.727 122.820 -0.206 0.000 2.125 211 A HA -0.048 4.295 4.320 0.039 0.000 0.219 211 A C 2.209 179.784 177.584 -0.015 0.000 1.156 211 A CA 1.513 53.567 52.037 0.028 0.000 0.671 211 A CB -1.380 17.647 19.000 0.045 0.000 0.794 211 A HN 0.204 nan 8.150 nan 0.000 0.459 212 A N -0.411 122.346 122.820 -0.105 0.000 2.076 212 A HA -0.002 4.342 4.320 0.039 0.000 0.220 212 A C 2.070 179.579 177.584 -0.125 0.000 1.160 212 A CA 1.602 53.606 52.037 -0.056 0.000 0.653 212 A CB -0.720 18.294 19.000 0.023 0.000 0.801 212 A HN 0.386 nan 8.150 nan 0.000 0.455 213 V N -1.559 118.162 119.914 -0.321 0.000 2.407 213 V HA -0.245 3.898 4.120 0.039 0.000 0.248 213 V C 2.028 177.770 176.094 -0.586 0.000 1.055 213 V CA 2.094 64.074 62.300 -0.533 0.000 1.049 213 V CB -0.880 30.392 31.823 -0.918 0.000 0.662 213 V HN 0.664 nan 8.190 nan 0.000 0.455 214 F N -1.682 118.222 119.950 -0.078 0.000 2.717 214 F HA 0.379 4.932 4.527 0.043 0.000 0.295 214 F C 0.794 176.567 175.800 -0.045 0.000 1.117 214 F CA 0.085 58.047 58.000 -0.064 0.000 1.361 214 F CB 0.410 39.359 39.000 -0.085 0.000 1.112 214 F HN 0.036 nan 8.300 nan 0.000 0.594 215 L N 2.963 124.239 121.223 0.090 0.000 2.495 215 L HA 0.431 4.795 4.340 0.039 0.000 0.248 215 L C -1.868 175.014 176.870 0.020 0.000 1.229 215 L CA -1.790 53.081 54.840 0.052 0.000 0.942 215 L CB 0.638 42.728 42.059 0.052 0.000 1.242 215 L HN -0.282 nan 8.230 nan 0.000 0.484 216 P HA -0.090 nan 4.420 nan 0.000 0.233 216 P C 1.708 179.015 177.300 0.012 0.000 1.167 216 P CA 0.678 63.780 63.100 0.003 0.000 0.770 216 P CB 0.399 32.096 31.700 -0.004 0.000 0.837 217 I N -0.034 120.544 120.570 0.014 0.000 2.315 217 I HA -0.245 3.949 4.170 0.039 0.000 0.251 217 I C 2.040 178.167 176.117 0.017 0.000 1.125 217 I CA 1.191 62.499 61.300 0.014 0.000 1.392 217 I CB -0.230 37.778 38.000 0.013 0.000 1.065 217 I HN -0.157 nan 8.210 nan 0.000 0.424 218 L N 0.120 121.354 121.223 0.019 0.000 2.265 218 L HA -0.201 4.163 4.340 0.039 0.000 0.215 218 L C 2.214 179.101 176.870 0.030 0.000 1.117 218 L CA 0.883 55.737 54.840 0.024 0.000 0.782 218 L CB -0.421 41.654 42.059 0.026 0.000 0.914 218 L HN 0.342 nan 8.230 nan 0.000 0.441 219 L N -0.923 120.318 121.223 0.029 0.000 2.395 219 L HA -0.113 4.251 4.340 0.039 0.000 0.218 219 L C 2.137 179.021 176.870 0.024 0.000 1.130 219 L CA 0.954 55.814 54.840 0.033 0.000 0.826 219 L CB -0.191 41.889 42.059 0.034 0.000 0.941 219 L HN 0.160 nan 8.230 nan 0.000 0.451 220 K N -0.656 119.755 120.400 0.018 0.000 2.370 220 K HA 0.234 4.577 4.320 0.039 0.000 0.194 220 K C 0.544 177.151 176.600 0.011 0.000 1.070 220 K CA -0.137 56.158 56.287 0.013 0.000 0.998 220 K CB 0.478 32.984 32.500 0.010 0.000 0.911 220 K HN 0.080 nan 8.250 nan 0.000 0.533 221 L N 3.374 124.606 121.223 0.014 0.000 2.473 221 L HA 0.100 4.463 4.340 0.039 0.000 0.268 221 L C -1.947 174.930 176.870 0.012 0.000 1.215 221 L CA -1.663 53.184 54.840 0.012 0.000 0.823 221 L CB -0.155 41.912 42.059 0.014 0.000 1.099 221 L HN -0.028 nan 8.230 nan 0.000 0.483 222 P HA 0.271 nan 4.420 nan 0.000 0.276 222 P C -1.084 176.225 177.300 0.015 0.000 1.253 222 P CA 0.066 63.171 63.100 0.009 0.000 0.766 222 P CB 0.671 32.374 31.700 0.006 0.000 0.845 223 L N 6.124 127.359 121.223 0.019 0.000 2.362 223 L HA 0.374 4.737 4.340 0.039 0.000 0.271 223 L C -1.455 175.432 176.870 0.028 0.000 1.002 223 L CA -2.293 52.563 54.840 0.025 0.000 0.818 223 L CB 2.324 44.403 42.059 0.032 0.000 1.298 223 L HN 0.084 nan 8.230 nan 0.000 0.420 224 P HA -0.139 nan 4.420 nan 0.000 0.217 224 P C 1.035 178.361 177.300 0.043 0.000 1.150 224 P CA 0.894 64.013 63.100 0.033 0.000 0.832 224 P CB 0.314 32.032 31.700 0.030 0.000 0.787 225 Q N -0.156 119.671 119.800 0.046 0.000 2.082 225 Q HA -0.197 4.166 4.340 0.039 0.000 0.211 225 Q C 2.341 178.379 176.000 0.062 0.000 1.002 225 Q CA 2.487 58.324 55.803 0.057 0.000 0.868 225 Q CB -1.467 27.307 28.738 0.060 0.000 0.931 225 Q HN 0.204 nan 8.270 nan 0.000 0.414 226 S N 0.137 115.870 115.700 0.056 0.000 2.365 226 S HA -0.232 4.262 4.470 0.039 0.000 0.225 226 S C 1.956 176.604 174.600 0.081 0.000 1.039 226 S CA 1.182 59.418 58.200 0.059 0.000 1.033 226 S CB -0.606 62.617 63.200 0.039 0.000 0.887 226 S HN 0.564 nan 8.310 nan 0.000 0.447 227 A N 1.660 124.521 122.820 0.068 0.000 1.898 227 A HA -0.058 4.286 4.320 0.039 0.000 0.216 227 A C 2.165 179.815 177.584 0.111 0.000 1.181 227 A CA 1.127 53.216 52.037 0.087 0.000 0.620 227 A CB -0.451 18.581 19.000 0.054 0.000 0.819 227 A HN 0.375 nan 8.150 nan 0.000 0.442 228 R N -1.192 119.358 120.500 0.084 0.000 2.091 228 R HA -0.173 4.190 4.340 0.039 0.000 0.238 228 R C 2.383 178.736 176.300 0.088 0.000 1.136 228 R CA 1.509 57.657 56.100 0.080 0.000 0.959 228 R CB -0.896 29.445 30.300 0.069 0.000 0.856 228 R HN 0.652 nan 8.270 nan 0.000 0.437 229 C N -0.006 119.349 119.300 0.092 0.000 2.413 229 C HA -0.171 4.312 4.460 0.039 0.000 0.276 229 C C 2.636 177.677 174.990 0.085 0.000 1.236 229 C CA 1.436 60.504 59.018 0.085 0.000 1.735 229 C CB -0.963 26.819 27.740 0.070 0.000 2.031 229 C HN 0.570 nan 8.230 nan 0.000 0.474 230 H N 0.367 119.460 119.070 0.039 0.000 2.387 230 H HA -0.103 4.476 4.556 0.038 0.000 0.299 230 H C 2.123 177.479 175.328 0.046 0.000 1.090 230 H CA 2.344 58.417 56.048 0.042 0.000 1.332 230 H CB -0.294 29.490 29.762 0.036 0.000 1.386 230 H HN 0.609 nan 8.280 nan 0.000 0.516 231 E N -0.146 120.081 120.200 0.045 0.000 2.038 231 E HA -0.222 4.151 4.350 0.039 0.000 0.195 231 E C 2.379 178.957 176.600 -0.036 0.000 1.000 231 E CA 1.023 57.426 56.400 0.005 0.000 0.803 231 E CB -0.219 29.516 29.700 0.060 0.000 0.750 231 E HN 0.639 nan 8.360 nan 0.000 0.448 232 A N 1.203 124.026 122.820 0.005 0.000 1.873 232 A HA -0.191 4.153 4.320 0.039 0.000 0.215 232 A C 2.092 179.685 177.584 0.014 0.000 1.186 232 A CA 1.440 53.495 52.037 0.030 0.000 0.616 232 A CB -0.458 18.582 19.000 0.067 0.000 0.823 232 A HN 0.082 nan 8.150 nan 0.000 0.442 233 R N -0.811 119.682 120.500 -0.012 0.000 2.091 233 R HA -0.132 4.232 4.340 0.039 0.000 0.238 233 R C 2.162 178.421 176.300 -0.068 0.000 1.136 233 R CA 2.043 58.131 56.100 -0.020 0.000 0.959 233 R CB -0.585 29.699 30.300 -0.027 0.000 0.856 233 R HN 0.516 nan 8.270 nan 0.000 0.437 234 T N 0.456 114.904 114.554 -0.177 0.000 2.746 234 T HA -0.144 4.230 4.350 0.039 0.000 0.267 234 T C 1.496 176.156 174.700 -0.068 0.000 1.039 234 T CA 1.552 63.556 62.100 -0.160 0.000 1.142 234 T CB -0.127 68.569 68.868 -0.287 0.000 0.866 234 T HN 0.414 nan 8.240 nan 0.000 0.444 235 E N 0.194 120.366 120.200 -0.047 0.000 2.077 235 E HA -0.091 4.283 4.350 0.039 0.000 0.193 235 E C 2.061 178.651 176.600 -0.017 0.000 0.989 235 E CA 0.686 57.075 56.400 -0.018 0.000 0.800 235 E CB -0.176 29.525 29.700 0.001 0.000 0.746 235 E HN 0.225 nan 8.360 nan 0.000 0.452 236 L N 1.107 122.329 121.223 -0.002 0.000 2.017 236 L HA -0.221 4.143 4.340 0.039 0.000 0.208 236 L C 2.301 179.148 176.870 -0.039 0.000 1.073 236 L CA 1.889 56.725 54.840 -0.006 0.000 0.745 236 L CB -0.457 41.639 42.059 0.062 0.000 0.894 236 L HN 0.091 nan 8.230 nan 0.000 0.432 237 Q N -0.747 119.039 119.800 -0.023 0.000 2.124 237 Q HA -0.229 4.134 4.340 0.039 0.000 0.202 237 Q C 2.179 178.161 176.000 -0.029 0.000 0.977 237 Q CA 1.599 57.389 55.803 -0.021 0.000 0.850 237 Q CB 0.015 28.756 28.738 0.004 0.000 0.901 237 Q HN 0.531 nan 8.270 nan 0.000 0.429 238 K N 0.121 120.503 120.400 -0.029 0.000 2.026 238 K HA -0.152 4.192 4.320 0.039 0.000 0.208 238 K C 2.048 178.622 176.600 -0.044 0.000 1.048 238 K CA 1.474 57.744 56.287 -0.029 0.000 0.929 238 K CB -0.154 32.333 32.500 -0.023 0.000 0.713 238 K HN 0.265 nan 8.250 nan 0.000 0.439 239 I N 1.282 121.816 120.570 -0.060 0.000 2.226 239 I HA -0.295 3.898 4.170 0.039 0.000 0.245 239 I C 2.181 178.235 176.117 -0.106 0.000 1.100 239 I CA 1.161 62.409 61.300 -0.086 0.000 1.374 239 I CB -0.215 37.716 38.000 -0.116 0.000 1.057 239 I HN 0.124 nan 8.210 nan 0.000 0.413 240 L N 0.197 121.352 121.223 -0.113 0.000 2.046 240 L HA -0.210 4.153 4.340 0.039 0.000 0.208 240 L C 2.797 179.622 176.870 -0.076 0.000 1.077 240 L CA 1.730 56.501 54.840 -0.115 0.000 0.747 240 L CB -0.792 41.203 42.059 -0.107 0.000 0.896 240 L HN 0.365 nan 8.230 nan 0.000 0.432 241 S N -0.558 115.110 115.700 -0.054 0.000 2.382 241 S HA -0.202 4.292 4.470 0.039 0.000 0.228 241 S C 1.705 176.281 174.600 -0.040 0.000 1.027 241 S CA 1.166 59.343 58.200 -0.038 0.000 0.991 241 S CB -0.385 62.801 63.200 -0.024 0.000 0.823 241 S HN 0.480 nan 8.310 nan 0.000 0.469 242 E N 0.564 120.737 120.200 -0.046 0.000 2.107 242 E HA -0.018 4.356 4.350 0.039 0.000 0.191 242 E C 1.740 178.311 176.600 -0.048 0.000 0.982 242 E CA 0.859 57.234 56.400 -0.042 0.000 0.809 242 E CB -0.192 29.483 29.700 -0.042 0.000 0.756 242 E HN 0.397 nan 8.360 nan 0.000 0.459 243 I N 0.953 121.485 120.570 -0.064 0.000 2.252 243 I HA -0.206 3.988 4.170 0.039 0.000 0.245 243 I C 2.174 178.260 176.117 -0.052 0.000 1.102 243 I CA 1.032 62.292 61.300 -0.066 0.000 1.385 243 I CB -0.631 37.310 38.000 -0.098 0.000 1.064 243 I HN 0.127 nan 8.210 nan 0.000 0.414 244 I N 0.111 120.651 120.570 -0.051 0.000 2.226 244 I HA -0.310 3.884 4.170 0.039 0.000 0.245 244 I C 2.489 178.587 176.117 -0.033 0.000 1.100 244 I CA 1.471 62.746 61.300 -0.041 0.000 1.374 244 I CB -0.220 37.756 38.000 -0.040 0.000 1.057 244 I HN 0.113 nan 8.210 nan 0.000 0.413 245 I N 0.572 121.124 120.570 -0.031 0.000 2.179 245 I HA -0.295 3.899 4.170 0.039 0.000 0.242 245 I C 2.790 178.893 176.117 -0.024 0.000 1.088 245 I CA 1.369 62.654 61.300 -0.025 0.000 1.357 245 I CB -0.492 37.494 38.000 -0.022 0.000 1.051 245 I HN 0.184 nan 8.210 nan 0.000 0.409 246 A N 0.707 123.511 122.820 -0.027 0.000 1.940 246 A HA -0.238 4.106 4.320 0.039 0.000 0.219 246 A C 2.381 179.952 177.584 -0.022 0.000 1.176 246 A CA 1.641 53.664 52.037 -0.024 0.000 0.631 246 A CB -0.618 18.365 19.000 -0.027 0.000 0.814 246 A HN 0.326 nan 8.150 nan 0.000 0.446 247 R N -0.469 120.016 120.500 -0.025 0.000 2.096 247 R HA -0.099 4.264 4.340 0.039 0.000 0.235 247 R C 2.207 178.496 176.300 -0.019 0.000 1.127 247 R CA 1.631 57.718 56.100 -0.022 0.000 0.968 247 R CB -0.230 30.056 30.300 -0.024 0.000 0.861 247 R HN 0.519 nan 8.270 nan 0.000 0.440 248 K N 0.480 120.868 120.400 -0.020 0.000 2.057 248 K HA -0.182 4.162 4.320 0.039 0.000 0.207 248 K C 1.955 178.545 176.600 -0.016 0.000 1.049 248 K CA 1.547 57.823 56.287 -0.018 0.000 0.931 248 K CB -0.004 32.485 32.500 -0.019 0.000 0.714 248 K HN 0.244 nan 8.250 nan 0.000 0.440 249 E N 0.771 120.962 120.200 -0.015 0.000 2.051 249 E HA -0.200 4.174 4.350 0.039 0.000 0.192 249 E C 1.913 178.506 176.600 -0.012 0.000 0.991 249 E CA 1.356 57.748 56.400 -0.013 0.000 0.799 249 E CB 0.055 29.747 29.700 -0.013 0.000 0.748 249 E HN 0.311 nan 8.360 nan 0.000 0.449 250 E N 0.555 120.747 120.200 -0.012 0.000 2.150 250 E HA -0.190 4.183 4.350 0.039 0.000 0.193 250 E C 1.964 178.558 176.600 -0.010 0.000 0.985 250 E CA 0.817 57.211 56.400 -0.010 0.000 0.814 250 E CB 0.006 29.699 29.700 -0.010 0.000 0.752 250 E HN 0.294 nan 8.360 nan 0.000 0.466 251 E N 0.274 120.466 120.200 -0.012 0.000 2.106 251 E HA -0.147 4.227 4.350 0.039 0.000 0.192 251 E C 2.163 178.757 176.600 -0.011 0.000 0.984 251 E CA 0.906 57.299 56.400 -0.012 0.000 0.806 251 E CB 0.143 29.834 29.700 -0.014 0.000 0.750 251 E HN 0.059 nan 8.360 nan 0.000 0.458 252 V N 1.926 121.834 119.914 -0.011 0.000 2.270 252 V HA -0.243 3.901 4.120 0.039 0.000 0.245 252 V C 1.828 177.917 176.094 -0.008 0.000 1.043 252 V CA 1.722 64.016 62.300 -0.010 0.000 1.014 252 V CB -0.412 31.405 31.823 -0.010 0.000 0.645 252 V HN 0.264 nan 8.190 nan 0.000 0.447 253 N N -0.619 118.077 118.700 -0.008 0.000 2.250 253 N HA 0.006 4.770 4.740 0.039 0.000 0.181 253 N C 0.973 176.479 175.510 -0.006 0.000 1.017 253 N CA 0.990 54.036 53.050 -0.007 0.000 0.866 253 N CB 0.127 38.609 38.487 -0.007 0.000 0.985 253 N HN 0.506 nan 8.380 nan 0.000 0.429 254 K N -0.191 120.205 120.400 -0.007 0.000 1.961 254 K HA 0.258 4.602 4.320 0.039 0.000 0.247 254 K C -0.868 175.728 176.600 -0.007 0.000 0.976 254 K CA -0.697 55.587 56.287 -0.006 0.000 0.828 254 K CB 0.452 32.949 32.500 -0.005 0.000 1.585 254 K HN -0.182 nan 8.250 nan 0.000 0.537 255 D N 0.841 121.237 120.400 -0.007 0.000 2.383 255 D HA 0.215 4.879 4.640 0.039 0.000 0.248 255 D C -0.110 176.186 176.300 -0.007 0.000 1.170 255 D CA 0.326 54.321 54.000 -0.007 0.000 0.977 255 D CB 1.136 41.932 40.800 -0.007 0.000 1.120 255 D HN 0.424 nan 8.370 nan 0.000 0.481 256 S N -0.376 115.320 115.700 -0.008 0.000 3.255 256 S HA 0.032 4.525 4.470 0.039 0.000 0.125 256 S C -1.044 173.551 174.600 -0.008 0.000 0.855 256 S CA -0.626 57.569 58.200 -0.007 0.000 0.833 256 S CB -1.087 62.108 63.200 -0.008 0.000 1.449 256 S HN 0.330 nan 8.310 nan 0.000 0.640 257 S N 1.895 117.590 115.700 -0.008 0.000 2.533 257 S HA 0.516 5.009 4.470 0.039 0.000 0.282 257 S C 0.116 174.714 174.600 -0.003 0.000 1.304 257 S CA -0.144 58.051 58.200 -0.008 0.000 1.063 257 S CB 0.940 64.135 63.200 -0.009 0.000 0.881 257 S HN 0.568 nan 8.310 nan 0.000 0.493 258 T N 2.574 117.127 114.554 -0.002 0.000 2.815 258 T HA 0.448 4.822 4.350 0.039 0.000 0.289 258 T C -0.422 174.284 174.700 0.010 0.000 1.000 258 T CA -0.535 61.570 62.100 0.008 0.000 0.958 258 T CB 1.400 70.273 68.868 0.008 0.000 0.944 258 T HN 0.662 nan 8.240 nan 0.000 0.442 259 S N 3.834 119.545 115.700 0.018 0.000 2.474 259 S HA 0.640 5.133 4.470 0.039 0.000 0.321 259 S C -0.950 173.678 174.600 0.045 0.000 1.080 259 S CA -0.699 57.513 58.200 0.019 0.000 1.106 259 S CB 0.140 63.345 63.200 0.008 0.000 0.984 259 S HN 0.834 nan 8.310 nan 0.000 0.464 260 D N 3.345 123.776 120.400 0.051 0.000 2.825 260 D HA 0.140 4.804 4.640 0.039 0.000 0.327 260 D C 0.826 177.170 176.300 0.074 0.000 1.277 260 D CA -0.822 53.228 54.000 0.082 0.000 0.950 260 D CB -0.176 40.691 40.800 0.113 0.000 1.438 260 D HN 0.390 nan 8.370 nan 0.000 0.526 261 L N -0.072 121.207 121.223 0.093 0.000 2.042 261 L HA -0.014 4.349 4.340 0.039 0.000 0.210 261 L C 1.998 178.917 176.870 0.083 0.000 1.076 261 L CA 1.632 56.521 54.840 0.081 0.000 0.749 261 L CB -0.953 41.157 42.059 0.084 0.000 0.893 261 L HN 0.549 nan 8.230 nan 0.000 0.432 262 L N -0.571 120.720 121.223 0.114 0.000 2.017 262 L HA -0.162 4.202 4.340 0.039 0.000 0.208 262 L C 2.737 179.606 176.870 -0.002 0.000 1.073 262 L CA 2.249 57.118 54.840 0.048 0.000 0.745 262 L CB -1.081 40.989 42.059 0.020 0.000 0.894 262 L HN 0.583 nan 8.230 nan 0.000 0.432 263 S N -1.041 114.660 115.700 0.001 0.000 2.383 263 S HA -0.060 4.433 4.470 0.039 0.000 0.227 263 S C 2.109 176.680 174.600 -0.047 0.000 1.026 263 S CA 0.722 58.907 58.200 -0.026 0.000 0.981 263 S CB -1.597 61.593 63.200 -0.016 0.000 0.818 263 S HN 0.507 nan 8.310 nan 0.000 0.472 264 G N 2.045 110.825 108.800 -0.034 0.000 2.421 264 G HA2 -0.027 3.957 3.960 0.039 0.000 0.216 264 G HA3 -0.027 3.957 3.960 0.039 0.000 0.216 264 G C 1.472 176.305 174.900 -0.110 0.000 1.171 264 G CA 0.901 45.967 45.100 -0.057 0.000 0.775 264 G HN 0.502 nan 8.290 nan 0.000 0.543 265 L N -0.071 121.097 121.223 -0.092 0.000 2.093 265 L HA 0.061 4.424 4.340 0.039 0.000 0.208 265 L C 2.842 179.580 176.870 -0.221 0.000 1.085 265 L CA 0.362 55.111 54.840 -0.153 0.000 0.755 265 L CB -0.359 41.657 42.059 -0.072 0.000 0.904 265 L HN 0.167 nan 8.230 nan 0.000 0.435 266 L N -0.264 120.869 121.223 -0.149 0.000 2.191 266 L HA -0.179 4.184 4.340 0.039 0.000 0.212 266 L C 2.616 179.374 176.870 -0.187 0.000 1.103 266 L CA 1.398 56.149 54.840 -0.150 0.000 0.769 266 L CB -0.477 41.526 42.059 -0.094 0.000 0.908 266 L HN 0.386 nan 8.230 nan 0.000 0.438 267 S N -0.695 114.889 115.700 -0.192 0.000 2.603 267 S HA 0.205 4.698 4.470 0.039 0.000 0.220 267 S C 0.976 175.402 174.600 -0.291 0.000 0.967 267 S CA -0.041 58.045 58.200 -0.191 0.000 0.920 267 S CB -0.199 62.920 63.200 -0.135 0.000 0.773 267 S HN 0.215 nan 8.310 nan 0.000 0.529 268 A N 1.207 123.740 122.820 -0.478 0.000 2.425 268 A HA 0.625 4.969 4.320 0.039 0.000 0.249 268 A C -0.276 176.866 177.584 -0.736 0.000 1.084 268 A CA -0.388 51.133 52.037 -0.860 0.000 0.781 268 A CB 0.524 18.460 19.000 -1.774 0.000 1.019 268 A HN 0.480 nan 8.150 nan 0.000 0.490 269 V N 2.992 122.567 119.914 -0.564 0.000 2.623 269 V HA 0.257 4.401 4.120 0.039 0.000 0.304 269 V C -0.772 175.338 176.094 0.026 0.000 1.054 269 V CA -0.487 61.654 62.300 -0.264 0.000 0.882 269 V CB 1.117 32.880 31.823 -0.101 0.000 1.002 269 V HN 0.868 nan 8.190 nan 0.000 0.424 270 Y N 2.823 123.235 120.300 0.186 0.000 2.385 270 Y HA 0.175 4.750 4.550 0.042 0.000 0.346 270 Y C 1.865 177.841 175.900 0.127 0.000 1.270 270 Y CA -0.130 58.113 58.100 0.238 0.000 1.472 270 Y CB 0.668 39.219 38.460 0.152 0.000 1.354 270 Y HN 0.527 nan 8.280 nan 0.000 0.611 271 R N 0.232 120.899 120.500 0.277 0.000 2.127 271 R HA -0.211 4.153 4.340 0.039 0.000 0.238 271 R C 1.477 177.845 176.300 0.114 0.000 1.134 271 R CA 1.578 57.763 56.100 0.141 0.000 0.975 271 R CB -0.289 30.061 30.300 0.083 0.000 0.865 271 R HN 0.723 nan 8.270 nan 0.000 0.447 272 D N -0.579 119.897 120.400 0.127 0.000 2.332 272 D HA -0.162 4.502 4.640 0.039 0.000 0.209 272 D C 1.325 177.684 176.300 0.097 0.000 0.988 272 D CA 1.642 55.697 54.000 0.092 0.000 0.912 272 D CB -0.213 40.644 40.800 0.096 0.000 0.899 272 D HN 0.487 nan 8.370 nan 0.000 0.477 273 G N -0.832 108.040 108.800 0.119 0.000 2.267 273 G HA2 -0.306 3.677 3.960 0.039 0.000 0.257 273 G HA3 -0.306 3.677 3.960 0.039 0.000 0.257 273 G C 0.627 175.583 174.900 0.093 0.000 0.998 273 G CA 1.109 46.262 45.100 0.088 0.000 0.620 273 G HN 0.690 nan 8.290 nan 0.000 0.529 274 T N 0.383 115.032 114.554 0.159 0.000 2.913 274 T HA 0.683 5.057 4.350 0.039 0.000 0.287 274 T C -2.048 172.722 174.700 0.117 0.000 1.008 274 T CA -1.031 61.165 62.100 0.159 0.000 1.067 274 T CB 2.946 71.931 68.868 0.194 0.000 0.996 274 T HN 0.276 nan 8.240 nan 0.000 0.513 275 P HA 0.338 nan 4.420 nan 0.000 0.283 275 P C -0.467 176.736 177.300 -0.163 0.000 1.278 275 P CA -1.154 61.849 63.100 -0.162 0.000 0.834 275 P CB 0.947 32.576 31.700 -0.118 0.000 1.150 276 M N 1.501 120.885 119.600 -0.360 0.000 2.239 276 M HA 0.095 4.599 4.480 0.039 0.000 0.348 276 M C 0.639 176.923 176.300 -0.027 0.000 1.239 276 M CA 0.278 55.462 55.300 -0.193 0.000 1.114 276 M CB 0.281 32.703 32.600 -0.296 0.000 1.641 276 M HN 0.419 nan 8.290 nan 0.000 0.453 277 S N 4.656 120.406 115.700 0.083 0.000 2.585 277 S HA 0.127 4.620 4.470 0.039 0.000 0.273 277 S C 1.135 175.769 174.600 0.057 0.000 1.339 277 S CA -0.864 57.383 58.200 0.079 0.000 1.028 277 S CB 0.835 64.114 63.200 0.130 0.000 0.906 277 S HN 0.951 nan 8.310 nan 0.000 0.528 278 L N 1.356 122.607 121.223 0.047 0.000 2.051 278 L HA -0.226 4.137 4.340 0.039 0.000 0.214 278 L C 2.751 179.663 176.870 0.071 0.000 1.076 278 L CA 2.334 57.196 54.840 0.038 0.000 0.758 278 L CB -0.774 41.303 42.059 0.031 0.000 0.890 278 L HN 1.001 nan 8.230 nan 0.000 0.433 279 H N 0.081 119.164 119.070 0.021 0.000 2.353 279 H HA -0.244 4.335 4.556 0.038 0.000 0.298 279 H C 1.945 177.300 175.328 0.044 0.000 1.103 279 H CA 2.352 58.419 56.048 0.033 0.000 1.293 279 H CB 0.242 30.028 29.762 0.039 0.000 1.372 279 H HN 0.522 nan 8.280 nan 0.000 0.501 280 E N -0.350 119.866 120.200 0.027 0.000 2.112 280 E HA -0.070 4.304 4.350 0.039 0.000 0.190 280 E C 2.546 179.131 176.600 -0.025 0.000 0.979 280 E CA 0.761 57.157 56.400 -0.007 0.000 0.814 280 E CB 0.257 30.031 29.700 0.124 0.000 0.762 280 E HN 0.199 nan 8.360 nan 0.000 0.460 281 V N 0.980 120.887 119.914 -0.011 0.000 2.343 281 V HA -0.311 3.833 4.120 0.039 0.000 0.247 281 V C 2.454 178.543 176.094 -0.008 0.000 1.051 281 V CA 1.687 63.978 62.300 -0.015 0.000 1.036 281 V CB -0.322 31.484 31.823 -0.028 0.000 0.654 281 V HN 0.554 nan 8.190 nan 0.000 0.451 282 C N 0.962 120.246 119.300 -0.026 0.000 2.432 282 C HA -0.070 4.413 4.460 0.039 0.000 0.277 282 C C 2.990 177.981 174.990 0.003 0.000 1.249 282 C CA 0.986 59.997 59.018 -0.012 0.000 1.725 282 C CB -1.536 26.189 27.740 -0.026 0.000 2.028 282 C HN 0.613 nan 8.230 nan 0.000 0.477 283 G N 0.397 109.154 108.800 -0.072 0.000 2.442 283 G HA2 -0.192 3.792 3.960 0.039 0.000 0.219 283 G HA3 -0.192 3.792 3.960 0.039 0.000 0.219 283 G C 1.527 176.431 174.900 0.008 0.000 1.141 283 G CA 1.200 46.280 45.100 -0.033 0.000 0.763 283 G HN 0.452 nan 8.290 nan 0.000 0.554 284 M N 0.232 119.823 119.600 -0.015 0.000 2.200 284 M HA 0.197 4.700 4.480 0.039 0.000 0.265 284 M C 2.567 178.912 176.300 0.075 0.000 1.066 284 M CA 0.489 55.783 55.300 -0.010 0.000 1.127 284 M CB -0.918 31.681 32.600 -0.001 0.000 1.379 284 M HN 0.236 nan 8.290 nan 0.000 0.420 285 I N -0.645 119.999 120.570 0.124 0.000 2.179 285 I HA -0.252 3.941 4.170 0.039 0.000 0.242 285 I C 2.325 178.622 176.117 0.301 0.000 1.088 285 I CA 0.889 62.327 61.300 0.230 0.000 1.357 285 I CB -0.448 37.697 38.000 0.241 0.000 1.051 285 I HN -0.003 nan 8.210 nan 0.000 0.409 286 V N 1.190 121.270 119.914 0.277 0.000 2.332 286 V HA -0.335 3.808 4.120 0.039 0.000 0.248 286 V C 2.751 179.096 176.094 0.418 0.000 1.055 286 V CA 2.062 64.576 62.300 0.357 0.000 1.038 286 V CB -1.104 30.875 31.823 0.261 0.000 0.651 286 V HN 0.517 nan 8.190 nan 0.000 0.450 287 A N -0.043 122.956 122.820 0.299 0.000 1.908 287 A HA -0.169 4.174 4.320 0.039 0.000 0.218 287 A C 2.415 180.157 177.584 0.264 0.000 1.181 287 A CA 2.287 54.471 52.037 0.245 0.000 0.627 287 A CB -0.765 18.112 19.000 -0.206 0.000 0.818 287 A HN 0.600 nan 8.150 nan 0.000 0.445 288 A N -1.067 121.880 122.820 0.212 0.000 1.930 288 A HA -0.060 4.284 4.320 0.039 0.000 0.217 288 A C 2.166 179.884 177.584 0.223 0.000 1.175 288 A CA 1.863 54.017 52.037 0.196 0.000 0.627 288 A CB -0.426 18.664 19.000 0.151 0.000 0.815 288 A HN 0.433 nan 8.150 nan 0.000 0.443 289 M N -1.471 118.281 119.600 0.254 0.000 2.099 289 M HA -0.001 4.503 4.480 0.039 0.000 0.262 289 M C 1.979 178.315 176.300 0.060 0.000 1.067 289 M CA 1.243 56.614 55.300 0.118 0.000 1.124 289 M CB -1.628 30.984 32.600 0.021 0.000 1.353 289 M HN 0.408 nan 8.290 nan 0.000 0.410 290 F N 0.832 120.826 119.950 0.072 0.000 2.216 290 F HA -0.101 4.451 4.527 0.041 0.000 0.300 290 F C 2.594 178.481 175.800 0.145 0.000 1.085 290 F CA 1.438 59.494 58.000 0.093 0.000 1.326 290 F CB -0.930 38.177 39.000 0.179 0.000 1.027 290 F HN 0.169 nan 8.300 nan 0.000 0.497 291 A N -0.705 122.334 122.820 0.365 0.000 1.970 291 A HA 0.142 4.485 4.320 0.039 0.000 0.216 291 A C 2.383 180.108 177.584 0.234 0.000 1.170 291 A CA 1.577 53.798 52.037 0.307 0.000 0.645 291 A CB -1.115 18.058 19.000 0.288 0.000 0.816 291 A HN 0.376 nan 8.150 nan 0.000 0.447 292 G N -1.702 107.207 108.800 0.181 0.000 2.944 292 G HA2 0.213 4.197 3.960 0.039 0.000 0.220 292 G HA3 0.213 4.197 3.960 0.039 0.000 0.220 292 G C 1.354 176.296 174.900 0.069 0.000 1.100 292 G CA 0.855 46.053 45.100 0.163 0.000 0.780 292 G HN 0.462 nan 8.290 nan 0.000 0.539 293 Q N 0.579 120.357 119.800 -0.036 0.000 1.984 293 Q HA -0.034 4.330 4.340 0.039 0.000 0.196 293 Q C 2.191 178.140 176.000 -0.086 0.000 0.975 293 Q CA 1.308 57.027 55.803 -0.141 0.000 0.827 293 Q CB -0.428 28.105 28.738 -0.341 0.000 0.894 293 Q HN 0.398 nan 8.270 nan 0.000 0.438 294 H N 0.041 119.090 119.070 -0.035 0.000 2.389 294 H HA -0.042 4.537 4.556 0.038 0.000 0.299 294 H C 2.184 177.523 175.328 0.018 0.000 1.081 294 H CA 2.054 58.086 56.048 -0.027 0.000 1.345 294 H CB -0.879 28.870 29.762 -0.022 0.000 1.393 294 H HN 0.610 nan 8.280 nan 0.000 0.520 295 T N -1.322 113.343 114.554 0.185 0.000 2.684 295 T HA -0.143 4.231 4.350 0.039 0.000 0.267 295 T C 2.368 177.147 174.700 0.132 0.000 1.036 295 T CA 1.748 63.945 62.100 0.162 0.000 1.148 295 T CB -0.578 68.401 68.868 0.186 0.000 0.863 295 T HN 0.168 nan 8.240 nan 0.000 0.436 296 S N 2.022 117.783 115.700 0.101 0.000 2.368 296 S HA -0.101 4.393 4.470 0.039 0.000 0.224 296 S C 2.613 177.227 174.600 0.024 0.000 1.029 296 S CA 1.446 59.681 58.200 0.058 0.000 0.988 296 S CB -0.604 62.590 63.200 -0.010 0.000 0.838 296 S HN 0.873 nan 8.310 nan 0.000 0.462 297 S N 1.675 117.380 115.700 0.008 0.000 2.383 297 S HA 0.038 4.531 4.470 0.039 0.000 0.227 297 S C 1.812 176.393 174.600 -0.032 0.000 1.026 297 S CA 0.702 58.882 58.200 -0.034 0.000 0.981 297 S CB -0.665 62.508 63.200 -0.044 0.000 0.818 297 S HN 0.439 nan 8.310 nan 0.000 0.472 298 I N 1.847 122.421 120.570 0.006 0.000 2.226 298 I HA -0.155 4.039 4.170 0.039 0.000 0.245 298 I C 2.729 178.914 176.117 0.113 0.000 1.100 298 I CA 1.522 62.815 61.300 -0.012 0.000 1.374 298 I CB -0.729 37.302 38.000 0.052 0.000 1.057 298 I HN 0.338 nan 8.210 nan 0.000 0.413 299 T N -0.075 114.576 114.554 0.161 0.000 2.746 299 T HA -0.166 4.208 4.350 0.039 0.000 0.267 299 T C 1.877 176.677 174.700 0.167 0.000 1.039 299 T CA 2.001 64.229 62.100 0.214 0.000 1.142 299 T CB -0.344 68.628 68.868 0.174 0.000 0.866 299 T HN 0.376 nan 8.240 nan 0.000 0.444 300 T N 1.877 116.478 114.554 0.077 0.000 2.674 300 T HA -0.126 4.247 4.350 0.039 0.000 0.265 300 T C 2.305 177.009 174.700 0.006 0.000 1.039 300 T CA 1.747 63.869 62.100 0.037 0.000 1.150 300 T CB -0.799 68.052 68.868 -0.029 0.000 0.864 300 T HN 0.401 nan 8.240 nan 0.000 0.427 301 T N 0.524 115.040 114.554 -0.062 0.000 2.652 301 T HA -0.141 4.232 4.350 0.039 0.000 0.267 301 T C 1.640 176.256 174.700 -0.140 0.000 1.039 301 T CA 1.401 63.398 62.100 -0.171 0.000 1.153 301 T CB -0.604 68.090 68.868 -0.290 0.000 0.863 301 T HN 0.534 nan 8.240 nan 0.000 0.428 302 W N 1.417 122.645 121.300 -0.120 0.000 2.335 302 W HA -0.141 4.542 4.660 0.038 0.000 0.311 302 W C 3.043 179.454 176.519 -0.179 0.000 1.213 302 W CA 0.733 57.965 57.345 -0.188 0.000 1.274 302 W CB -0.445 28.988 29.460 -0.045 0.000 1.148 302 W HN 0.158 nan 8.180 nan 0.000 0.498 303 S N 0.261 116.101 115.700 0.234 0.000 2.370 303 S HA -0.265 4.229 4.470 0.039 0.000 0.226 303 S C 1.713 176.357 174.600 0.074 0.000 1.033 303 S CA 1.716 60.019 58.200 0.171 0.000 1.011 303 S CB -0.531 62.799 63.200 0.218 0.000 0.852 303 S HN 0.250 nan 8.310 nan 0.000 0.457 304 M N 0.522 120.160 119.600 0.063 0.000 2.156 304 M HA -0.017 4.487 4.480 0.039 0.000 0.264 304 M C 2.008 178.303 176.300 -0.009 0.000 1.067 304 M CA 1.213 56.564 55.300 0.084 0.000 1.131 304 M CB -0.548 31.954 32.600 -0.163 0.000 1.368 304 M HN 0.246 nan 8.290 nan 0.000 0.416 305 L N -0.795 120.344 121.223 -0.141 0.000 2.012 305 L HA -0.287 4.077 4.340 0.039 0.000 0.210 305 L C 2.687 179.435 176.870 -0.203 0.000 1.073 305 L CA 1.262 55.990 54.840 -0.186 0.000 0.748 305 L CB -1.187 40.706 42.059 -0.278 0.000 0.891 305 L HN 0.382 nan 8.230 nan 0.000 0.431 306 H N -0.152 118.736 119.070 -0.304 0.000 2.321 306 H HA -0.130 4.449 4.556 0.039 0.000 0.300 306 H C 2.393 177.490 175.328 -0.386 0.000 1.087 306 H CA 1.545 57.219 56.048 -0.624 0.000 1.319 306 H CB -0.303 28.343 29.762 -1.861 0.000 1.379 306 H HN 0.312 nan 8.280 nan 0.000 0.501 307 L N 0.880 122.009 121.223 -0.156 0.000 2.201 307 L HA -0.135 4.228 4.340 0.039 0.000 0.212 307 L C 2.650 179.575 176.870 0.092 0.000 1.105 307 L CA 0.881 55.713 54.840 -0.013 0.000 0.775 307 L CB -0.251 41.735 42.059 -0.122 0.000 0.913 307 L HN 0.295 nan 8.230 nan 0.000 0.440 308 M N -2.326 117.388 119.600 0.189 0.000 2.541 308 M HA 0.043 4.547 4.480 0.039 0.000 0.252 308 M C 0.805 177.209 176.300 0.174 0.000 1.125 308 M CA 0.411 55.864 55.300 0.255 0.000 1.091 308 M CB -0.609 32.179 32.600 0.312 0.000 1.420 308 M HN 0.039 nan 8.290 nan 0.000 0.486 309 H N 2.915 122.027 119.070 0.070 0.000 2.764 309 H HA 0.165 4.745 4.556 0.040 0.000 0.341 309 H C -1.835 173.544 175.328 0.085 0.000 1.072 309 H CA -0.726 55.362 56.048 0.066 0.000 1.444 309 H CB 0.916 30.712 29.762 0.057 0.000 1.458 309 H HN -0.051 nan 8.280 nan 0.000 0.572 310 P HA -0.196 nan 4.420 nan 0.000 0.217 310 P C 0.930 178.328 177.300 0.164 0.000 1.148 310 P CA 1.817 64.915 63.100 -0.004 0.000 0.828 310 P CB 0.002 31.634 31.700 -0.113 0.000 0.783 311 A N -0.371 122.706 122.820 0.427 0.000 2.070 311 A HA -0.149 4.195 4.320 0.039 0.000 0.220 311 A C 1.720 179.460 177.584 0.261 0.000 1.159 311 A CA 1.409 53.646 52.037 0.334 0.000 0.656 311 A CB -0.969 18.244 19.000 0.355 0.000 0.800 311 A HN 0.165 nan 8.150 nan 0.000 0.453 312 N N 0.137 119.026 118.700 0.316 0.000 2.279 312 N HA 0.123 4.887 4.740 0.039 0.000 0.226 312 N C 1.278 176.910 175.510 0.204 0.000 1.126 312 N CA 0.635 53.897 53.050 0.353 0.000 0.846 312 N CB 0.545 39.339 38.487 0.512 0.000 1.050 312 N HN 0.301 nan 8.380 nan 0.000 0.502 313 V N 0.211 120.189 119.914 0.106 0.000 2.380 313 V HA -0.252 3.891 4.120 0.039 0.000 0.251 313 V C 2.249 178.336 176.094 -0.011 0.000 1.063 313 V CA 1.348 63.677 62.300 0.048 0.000 1.055 313 V CB -0.389 31.446 31.823 0.021 0.000 0.657 313 V HN 0.205 nan 8.190 nan 0.000 0.455 314 K N -0.522 119.817 120.400 -0.101 0.000 2.097 314 K HA -0.147 4.196 4.320 0.039 0.000 0.206 314 K C 2.163 178.656 176.600 -0.179 0.000 1.049 314 K CA 1.614 57.788 56.287 -0.189 0.000 0.933 314 K CB -0.527 31.798 32.500 -0.292 0.000 0.717 314 K HN 0.629 nan 8.250 nan 0.000 0.442 315 H N 0.619 119.760 119.070 0.117 0.000 2.357 315 H HA -0.081 4.499 4.556 0.040 0.000 0.301 315 H C 2.149 177.594 175.328 0.195 0.000 1.082 315 H CA 0.826 57.027 56.048 0.254 0.000 1.342 315 H CB -0.470 29.595 29.762 0.506 0.000 1.389 315 H HN 0.039 nan 8.280 nan 0.000 0.511 316 L N 1.525 122.869 121.223 0.201 0.000 2.042 316 L HA -0.144 4.220 4.340 0.039 0.000 0.210 316 L C 2.402 179.255 176.870 -0.028 0.000 1.076 316 L CA 1.789 56.637 54.840 0.013 0.000 0.749 316 L CB -0.636 41.393 42.059 -0.050 0.000 0.893 316 L HN 0.215 nan 8.230 nan 0.000 0.432 317 E N -0.583 119.596 120.200 -0.035 0.000 2.058 317 E HA -0.273 4.100 4.350 0.039 0.000 0.194 317 E C 2.077 178.597 176.600 -0.133 0.000 0.997 317 E CA 1.316 57.672 56.400 -0.073 0.000 0.801 317 E CB -0.194 29.457 29.700 -0.083 0.000 0.746 317 E HN 0.634 nan 8.360 nan 0.000 0.450 318 A N 1.093 123.772 122.820 -0.235 0.000 1.908 318 A HA -0.190 4.153 4.320 0.039 0.000 0.218 318 A C 2.143 179.542 177.584 -0.308 0.000 1.181 318 A CA 1.436 53.192 52.037 -0.468 0.000 0.627 318 A CB -0.677 17.656 19.000 -1.113 0.000 0.818 318 A HN 0.385 nan 8.150 nan 0.000 0.445 319 L N -0.145 121.048 121.223 -0.048 0.000 2.017 319 L HA -0.136 4.228 4.340 0.039 0.000 0.208 319 L C 2.429 179.306 176.870 0.012 0.000 1.073 319 L CA 1.936 56.863 54.840 0.144 0.000 0.745 319 L CB -0.593 41.574 42.059 0.180 0.000 0.894 319 L HN 0.312 nan 8.230 nan 0.000 0.432 320 R N -0.171 120.316 120.500 -0.021 0.000 2.105 320 R HA -0.177 4.186 4.340 0.039 0.000 0.239 320 R C 2.257 178.511 176.300 -0.076 0.000 1.135 320 R CA 1.720 57.806 56.100 -0.022 0.000 0.967 320 R CB -0.375 29.924 30.300 -0.002 0.000 0.861 320 R HN 0.485 nan 8.270 nan 0.000 0.442 321 K N 0.457 120.796 120.400 -0.102 0.000 2.097 321 K HA -0.174 4.169 4.320 0.039 0.000 0.205 321 K C 2.042 178.542 176.600 -0.166 0.000 1.050 321 K CA 1.161 57.375 56.287 -0.121 0.000 0.938 321 K CB -0.064 32.361 32.500 -0.124 0.000 0.718 321 K HN 0.241 nan 8.250 nan 0.000 0.442 322 E N 1.492 121.592 120.200 -0.168 0.000 2.118 322 E HA -0.191 4.182 4.350 0.039 0.000 0.195 322 E C 1.783 178.057 176.600 -0.543 0.000 0.992 322 E CA 1.326 57.602 56.400 -0.208 0.000 0.804 322 E CB -0.030 29.640 29.700 -0.049 0.000 0.741 322 E HN 0.477 nan 8.360 nan 0.000 0.458 323 I N -2.552 117.687 120.570 -0.551 0.000 3.860 323 I HA 0.173 4.366 4.170 0.039 0.000 0.319 323 I C 1.961 177.738 176.117 -0.566 0.000 1.279 323 I CA 0.114 60.825 61.300 -0.981 0.000 1.220 323 I CB 0.002 37.808 38.000 -0.324 0.000 1.027 323 I HN 0.011 nan 8.210 nan 0.000 0.428 324 E N 2.261 122.274 120.200 -0.312 0.000 2.070 324 E HA -0.226 4.148 4.350 0.039 0.000 0.197 324 E C 1.296 177.860 176.600 -0.060 0.000 1.004 324 E CA 1.816 58.143 56.400 -0.122 0.000 0.805 324 E CB 0.136 29.781 29.700 -0.091 0.000 0.744 324 E HN 0.597 nan 8.360 nan 0.000 0.451 325 E N -0.268 119.893 120.200 -0.066 0.000 2.444 325 E HA 0.062 4.436 4.350 0.039 0.000 0.191 325 E C -0.148 176.594 176.600 0.237 0.000 1.041 325 E CA -0.136 56.305 56.400 0.069 0.000 0.883 325 E CB 0.068 29.808 29.700 0.067 0.000 1.024 325 E HN 0.304 nan 8.360 nan 0.000 0.470 326 F N 3.380 123.359 119.950 0.047 0.000 2.459 326 F HA 0.120 4.671 4.527 0.039 0.000 0.346 326 F C -1.183 174.647 175.800 0.050 0.000 1.128 326 F CA -2.079 55.951 58.000 0.050 0.000 1.268 326 F CB 0.340 39.377 39.000 0.061 0.000 1.161 326 F HN -0.079 nan 8.300 nan 0.000 0.583 327 P HA 0.058 nan 4.420 nan 0.000 0.273 327 P C -0.150 177.226 177.300 0.128 0.000 1.250 327 P CA -0.172 63.002 63.100 0.125 0.000 0.793 327 P CB 0.721 32.463 31.700 0.071 0.000 1.011 328 A N 1.030 123.910 122.820 0.100 0.000 1.933 328 A HA -0.166 4.177 4.320 0.039 0.000 0.218 328 A C 1.240 178.876 177.584 0.087 0.000 1.175 328 A CA 1.353 53.447 52.037 0.095 0.000 0.628 328 A CB -0.905 18.140 19.000 0.075 0.000 0.814 328 A HN 0.675 nan 8.150 nan 0.000 0.444 329 Q N 0.402 120.243 119.800 0.069 0.000 2.421 329 Q HA 0.510 4.873 4.340 0.039 0.000 0.242 329 Q C -0.943 175.079 176.000 0.037 0.000 1.024 329 Q CA -0.307 55.531 55.803 0.059 0.000 0.891 329 Q CB 1.075 29.844 28.738 0.051 0.000 1.222 329 Q HN 0.506 nan 8.270 nan 0.000 0.483 330 L N 2.929 124.170 121.223 0.030 0.000 2.514 330 L HA -0.002 4.362 4.340 0.039 0.000 0.280 330 L C 0.454 177.308 176.870 -0.027 0.000 1.223 330 L CA 0.142 54.961 54.840 -0.036 0.000 0.864 330 L CB -0.069 41.974 42.059 -0.027 0.000 1.118 330 L HN 0.712 nan 8.230 nan 0.000 0.494 331 N N 0.578 119.234 118.700 -0.074 0.000 2.619 331 N HA 0.107 4.870 4.740 0.039 0.000 0.294 331 N C 0.397 175.907 175.510 -0.001 0.000 1.279 331 N CA -0.798 52.251 53.050 -0.001 0.000 0.867 331 N CB 0.241 38.737 38.487 0.015 0.000 1.329 331 N HN 0.504 nan 8.380 nan 0.000 0.557 332 Y N -0.035 120.252 120.300 -0.022 0.000 2.274 332 Y HA -0.054 4.519 4.550 0.039 0.000 0.290 332 Y C 1.214 177.102 175.900 -0.018 0.000 1.145 332 Y CA 1.670 59.774 58.100 0.008 0.000 1.203 332 Y CB -0.310 38.175 38.460 0.041 0.000 0.984 332 Y HN 0.489 nan 8.280 nan 0.000 0.533 333 N N 0.845 119.481 118.700 -0.107 0.000 2.106 333 N HA -0.193 4.571 4.740 0.039 0.000 0.188 333 N C 1.355 176.700 175.510 -0.276 0.000 1.029 333 N CA 1.459 54.397 53.050 -0.188 0.000 0.848 333 N CB -0.574 37.891 38.487 -0.037 0.000 1.007 333 N HN 0.483 nan 8.380 nan 0.000 0.423 334 N N 0.613 119.101 118.700 -0.353 0.000 2.025 334 N HA -0.112 4.651 4.740 0.039 0.000 0.194 334 N C 1.895 177.148 175.510 -0.428 0.000 1.044 334 N CA 1.049 53.690 53.050 -0.682 0.000 0.851 334 N CB -0.671 37.086 38.487 -1.217 0.000 1.036 334 N HN 0.071 nan 8.380 nan 0.000 0.422 335 V N 1.002 120.725 119.914 -0.318 0.000 2.346 335 V HA -0.095 4.048 4.120 0.039 0.000 0.244 335 V C 2.341 178.350 176.094 -0.142 0.000 1.037 335 V CA 1.272 63.486 62.300 -0.144 0.000 1.029 335 V CB -0.397 31.375 31.823 -0.086 0.000 0.663 335 V HN 0.162 nan 8.190 nan 0.000 0.454 336 M N 0.008 119.417 119.600 -0.319 0.000 2.236 336 M HA -0.048 4.456 4.480 0.039 0.000 0.266 336 M C 1.288 177.463 176.300 -0.209 0.000 1.070 336 M CA 1.739 56.850 55.300 -0.315 0.000 1.137 336 M CB -0.253 31.911 32.600 -0.728 0.000 1.378 336 M HN 0.259 nan 8.290 nan 0.000 0.426 337 D N -1.060 119.205 120.400 -0.225 0.000 2.454 337 D HA 0.090 4.753 4.640 0.039 0.000 0.214 337 D C 0.640 176.935 176.300 -0.009 0.000 1.088 337 D CA 0.464 54.403 54.000 -0.101 0.000 0.855 337 D CB 0.242 40.981 40.800 -0.102 0.000 1.025 337 D HN 0.467 nan 8.370 nan 0.000 0.502 338 E N -0.214 120.003 120.200 0.028 0.000 2.624 338 E HA 0.282 4.656 4.350 0.039 0.000 0.210 338 E C 0.270 177.039 176.600 0.282 0.000 0.997 338 E CA -0.012 56.490 56.400 0.170 0.000 0.999 338 E CB 0.890 30.743 29.700 0.255 0.000 1.040 338 E HN 0.026 nan 8.360 nan 0.000 0.469 339 M N 1.527 121.241 119.600 0.190 0.000 3.200 339 M HA 0.178 4.682 4.480 0.039 0.000 0.335 339 M C -2.049 174.331 176.300 0.133 0.000 1.446 339 M CA -1.335 54.092 55.300 0.211 0.000 0.691 339 M CB 1.102 33.837 32.600 0.226 0.000 1.409 339 M HN -0.104 nan 8.290 nan 0.000 0.488 340 P HA -0.145 nan 4.420 nan 0.000 0.221 340 P C 1.229 178.579 177.300 0.084 0.000 1.150 340 P CA 1.208 64.357 63.100 0.080 0.000 0.800 340 P CB 0.093 31.839 31.700 0.076 0.000 0.787 341 F N 1.670 121.628 119.950 0.013 0.000 2.149 341 F HA 0.110 4.661 4.527 0.040 0.000 0.294 341 F C 2.444 178.253 175.800 0.014 0.000 1.095 341 F CA 1.254 59.252 58.000 -0.003 0.000 1.276 341 F CB -0.905 38.096 39.000 0.001 0.000 1.023 341 F HN -0.103 nan 8.300 nan 0.000 0.480 342 A N -0.107 122.739 122.820 0.044 0.000 1.978 342 A HA -0.266 4.078 4.320 0.039 0.000 0.220 342 A C 2.110 179.658 177.584 -0.060 0.000 1.170 342 A CA 1.945 53.984 52.037 0.004 0.000 0.636 342 A CB -0.983 18.099 19.000 0.137 0.000 0.810 342 A HN 0.576 nan 8.150 nan 0.000 0.448 343 E N -0.258 119.912 120.200 -0.051 0.000 2.106 343 E HA -0.153 4.221 4.350 0.039 0.000 0.192 343 E C 2.166 178.677 176.600 -0.148 0.000 0.984 343 E CA 1.012 57.380 56.400 -0.054 0.000 0.806 343 E CB -0.127 29.558 29.700 -0.024 0.000 0.750 343 E HN 0.591 nan 8.360 nan 0.000 0.458 344 R N -0.321 120.015 120.500 -0.272 0.000 2.096 344 R HA -0.112 4.251 4.340 0.039 0.000 0.235 344 R C 2.494 178.507 176.300 -0.478 0.000 1.127 344 R CA 1.415 57.272 56.100 -0.406 0.000 0.968 344 R CB -0.510 29.484 30.300 -0.510 0.000 0.861 344 R HN 0.337 nan 8.270 nan 0.000 0.440 345 C N -0.112 118.890 119.300 -0.497 0.000 2.429 345 C HA -0.066 4.417 4.460 0.039 0.000 0.277 345 C C 2.921 177.954 174.990 0.072 0.000 1.262 345 C CA 0.842 59.728 59.018 -0.219 0.000 1.733 345 C CB -0.895 26.835 27.740 -0.016 0.000 2.010 345 C HN 0.599 nan 8.230 nan 0.000 0.483 346 A N 0.409 123.250 122.820 0.036 0.000 1.898 346 A HA -0.156 4.187 4.320 0.039 0.000 0.216 346 A C 2.225 179.853 177.584 0.073 0.000 1.181 346 A CA 1.318 53.424 52.037 0.115 0.000 0.620 346 A CB -0.499 18.575 19.000 0.124 0.000 0.819 346 A HN 0.653 nan 8.150 nan 0.000 0.442 347 R N -0.854 119.619 120.500 -0.046 0.000 2.092 347 R HA -0.123 4.241 4.340 0.039 0.000 0.231 347 R C 2.190 178.339 176.300 -0.251 0.000 1.119 347 R CA 1.472 57.475 56.100 -0.161 0.000 0.970 347 R CB -0.163 29.900 30.300 -0.395 0.000 0.864 347 R HN 0.607 nan 8.270 nan 0.000 0.440 348 E N 0.427 120.448 120.200 -0.298 0.000 2.208 348 E HA -0.056 4.317 4.350 0.039 0.000 0.193 348 E C 1.560 178.079 176.600 -0.134 0.000 0.988 348 E CA 1.250 57.408 56.400 -0.402 0.000 0.828 348 E CB 0.090 29.327 29.700 -0.772 0.000 0.763 348 E HN 0.065 nan 8.360 nan 0.000 0.478 349 S N 0.067 115.879 115.700 0.186 0.000 2.368 349 S HA -0.093 4.401 4.470 0.039 0.000 0.225 349 S C 1.908 176.515 174.600 0.011 0.000 1.030 349 S CA 1.273 59.619 58.200 0.243 0.000 0.999 349 S CB -0.283 63.137 63.200 0.367 0.000 0.844 349 S HN 0.319 nan 8.310 nan 0.000 0.459 350 I N 1.146 121.745 120.570 0.049 0.000 2.315 350 I HA -0.136 4.057 4.170 0.039 0.000 0.248 350 I C 2.760 178.908 176.117 0.051 0.000 1.117 350 I CA 0.856 62.180 61.300 0.040 0.000 1.404 350 I CB -0.291 37.726 38.000 0.029 0.000 1.071 350 I HN 0.188 nan 8.210 nan 0.000 0.419 351 R N 1.429 121.933 120.500 0.008 0.000 2.080 351 R HA -0.212 4.151 4.340 0.039 0.000 0.236 351 R C 2.450 178.569 176.300 -0.301 0.000 1.137 351 R CA 1.890 57.795 56.100 -0.325 0.000 0.943 351 R CB -0.348 29.657 30.300 -0.491 0.000 0.846 351 R HN 0.277 nan 8.270 nan 0.000 0.431 352 R N -0.138 120.205 120.500 -0.262 0.000 2.092 352 R HA -0.058 4.305 4.340 0.039 0.000 0.231 352 R C -0.243 175.989 176.300 -0.115 0.000 1.119 352 R CA 1.558 57.518 56.100 -0.233 0.000 0.970 352 R CB 0.243 30.433 30.300 -0.183 0.000 0.864 352 R HN 0.196 nan 8.270 nan 0.000 0.440 353 D N 1.418 121.686 120.400 -0.220 0.000 2.468 353 D HA 0.204 4.868 4.640 0.039 0.000 0.272 353 D C -2.618 173.658 176.300 -0.041 0.000 1.221 353 D CA -1.299 52.576 54.000 -0.208 0.000 0.860 353 D CB 1.771 42.112 40.800 -0.764 0.000 1.190 353 D HN 0.210 nan 8.370 nan 0.000 0.509 354 P HA 0.140 nan 4.420 nan 0.000 0.271 354 P C -2.095 175.259 177.300 0.090 0.000 1.220 354 P CA -1.007 62.127 63.100 0.057 0.000 0.768 354 P CB 1.301 33.009 31.700 0.013 0.000 0.848 355 P HA 0.011 nan 4.420 nan 0.000 0.219 355 P C 0.277 177.650 177.300 0.122 0.000 1.150 355 P CA 1.252 64.433 63.100 0.136 0.000 0.814 355 P CB 0.225 32.007 31.700 0.137 0.000 0.787 356 L N -0.027 121.251 121.223 0.091 0.000 2.262 356 L HA 0.233 4.596 4.340 0.039 0.000 0.288 356 L C 1.448 178.352 176.870 0.057 0.000 1.035 356 L CA -0.483 54.416 54.840 0.097 0.000 0.820 356 L CB 1.181 43.308 42.059 0.115 0.000 1.204 356 L HN -0.103 nan 8.230 nan 0.000 0.424 357 L N 3.040 124.313 121.223 0.083 0.000 2.179 357 L HA 0.131 4.494 4.340 0.039 0.000 0.208 357 L C 0.388 177.275 176.870 0.029 0.000 1.096 357 L CA 1.016 55.893 54.840 0.061 0.000 0.779 357 L CB 0.041 42.162 42.059 0.103 0.000 0.922 357 L HN 0.598 nan 8.230 nan 0.000 0.443 358 M N 0.532 120.158 119.600 0.044 0.000 2.324 358 M HA 0.421 4.924 4.480 0.039 0.000 0.288 358 M C -1.093 175.196 176.300 -0.017 0.000 1.097 358 M CA -0.205 55.095 55.300 -0.001 0.000 0.928 358 M CB 2.744 35.373 32.600 0.047 0.000 1.648 358 M HN -0.113 nan 8.290 nan 0.000 0.460 359 L N 3.425 124.593 121.223 -0.093 0.000 2.334 359 L HA 0.763 5.126 4.340 0.039 0.000 0.273 359 L C -0.539 176.357 176.870 0.044 0.000 1.013 359 L CA -0.553 54.294 54.840 0.012 0.000 0.816 359 L CB 2.031 44.148 42.059 0.097 0.000 1.278 359 L HN 0.702 nan 8.230 nan 0.000 0.431 360 M N 2.413 122.124 119.600 0.186 0.000 2.531 360 M HA 0.618 5.121 4.480 0.039 0.000 0.286 360 M C -1.088 175.285 176.300 0.121 0.000 1.232 360 M CA -0.813 54.599 55.300 0.187 0.000 0.877 360 M CB 3.023 35.623 32.600 0.001 0.000 1.726 360 M HN 0.461 nan 8.290 nan 0.000 0.463 361 R N 1.010 121.545 120.500 0.058 0.000 2.799 361 R HA 0.568 4.931 4.340 0.039 0.000 0.270 361 R C -1.425 174.849 176.300 -0.044 0.000 1.010 361 R CA -1.081 54.971 56.100 -0.081 0.000 0.916 361 R CB 2.132 32.273 30.300 -0.265 0.000 1.228 361 R HN 0.511 nan 8.270 nan 0.000 0.469 362 K N 0.712 121.086 120.400 -0.043 0.000 2.183 362 K HA 0.278 4.621 4.320 0.039 0.000 0.274 362 K C -0.737 175.851 176.600 -0.021 0.000 1.009 362 K CA -0.415 55.861 56.287 -0.019 0.000 0.888 362 K CB 1.252 33.751 32.500 -0.003 0.000 1.078 362 K HN 0.328 nan 8.250 nan 0.000 0.459 363 V N 7.022 126.930 119.914 -0.011 0.000 2.405 363 V HA 0.047 4.191 4.120 0.039 0.000 0.264 363 V C 0.869 176.965 176.094 0.003 0.000 1.048 363 V CA -0.148 62.146 62.300 -0.011 0.000 0.966 363 V CB 0.746 32.569 31.823 0.000 0.000 1.015 363 V HN 0.866 nan 8.190 nan 0.000 0.477 364 M N 3.383 122.985 119.600 0.002 0.000 2.502 364 M HA 0.396 4.899 4.480 0.039 0.000 0.243 364 M C 0.569 176.879 176.300 0.016 0.000 1.130 364 M CA 0.441 55.752 55.300 0.018 0.000 1.055 364 M CB -0.205 32.414 32.600 0.031 0.000 1.457 364 M HN 0.701 nan 8.290 nan 0.000 0.488 365 A N -0.169 122.656 122.820 0.009 0.000 2.612 365 A HA 0.531 4.875 4.320 0.039 0.000 0.293 365 A C -1.380 176.211 177.584 0.011 0.000 1.075 365 A CA -0.934 51.109 52.037 0.011 0.000 0.680 365 A CB 0.823 19.829 19.000 0.010 0.000 1.279 365 A HN 0.141 nan 8.150 nan 0.000 0.411 366 D N 0.802 121.212 120.400 0.016 0.000 2.488 366 D HA 0.368 5.032 4.640 0.039 0.000 0.238 366 D C 0.232 176.543 176.300 0.020 0.000 1.138 366 D CA 0.894 54.907 54.000 0.021 0.000 0.873 366 D CB 0.899 41.714 40.800 0.025 0.000 1.183 366 D HN 1.007 nan 8.370 nan 0.000 0.458 367 V N -0.797 119.132 119.914 0.026 0.000 2.709 367 V HA 0.506 4.650 4.120 0.039 0.000 0.308 367 V C -0.313 175.808 176.094 0.045 0.000 1.062 367 V CA -1.231 61.086 62.300 0.027 0.000 0.901 367 V CB 1.893 33.727 31.823 0.017 0.000 1.003 367 V HN 0.272 nan 8.190 nan 0.000 0.425 368 K N 3.207 123.633 120.400 0.043 0.000 2.258 368 K HA 0.712 5.056 4.320 0.039 0.000 0.284 368 K C -1.079 175.560 176.600 0.066 0.000 1.051 368 K CA -0.271 56.048 56.287 0.055 0.000 0.923 368 K CB 1.401 33.923 32.500 0.036 0.000 1.046 368 K HN 0.760 nan 8.250 nan 0.000 0.474 369 V N 5.066 125.037 119.914 0.094 0.000 2.482 369 V HA 0.538 4.681 4.120 0.039 0.000 0.295 369 V C 0.774 176.939 176.094 0.119 0.000 1.026 369 V CA -0.198 62.168 62.300 0.110 0.000 0.856 369 V CB 0.510 32.408 31.823 0.125 0.000 1.001 369 V HN 1.085 nan 8.190 nan 0.000 0.424 370 G N 5.125 113.968 108.800 0.071 0.000 2.634 370 G HA2 -0.318 3.666 3.960 0.039 0.000 0.309 370 G HA3 -0.318 3.666 3.960 0.039 0.000 0.309 370 G C 1.008 175.858 174.900 -0.084 0.000 1.265 370 G CA 0.592 45.699 45.100 0.011 0.000 0.998 370 G HN 1.295 nan 8.290 nan 0.000 0.551 371 S N -0.144 115.391 115.700 -0.276 0.000 2.607 371 S HA 0.315 4.809 4.470 0.039 0.000 0.224 371 S C 0.550 174.877 174.600 -0.455 0.000 0.969 371 S CA 1.025 58.973 58.200 -0.421 0.000 0.927 371 S CB -0.113 62.767 63.200 -0.533 0.000 0.772 371 S HN 0.536 nan 8.310 nan 0.000 0.533 372 Y N 0.142 120.458 120.300 0.027 0.000 2.567 372 Y HA 0.617 5.189 4.550 0.037 0.000 0.333 372 Y C 0.015 175.930 175.900 0.024 0.000 1.106 372 Y CA -1.417 56.699 58.100 0.027 0.000 1.157 372 Y CB 1.138 39.617 38.460 0.032 0.000 1.277 372 Y HN -0.193 nan 8.280 nan 0.000 0.490 373 V N 2.717 122.754 119.914 0.205 0.000 2.398 373 V HA 0.315 4.458 4.120 0.039 0.000 0.286 373 V C -0.611 175.544 176.094 0.102 0.000 1.026 373 V CA -0.907 61.464 62.300 0.118 0.000 0.868 373 V CB 1.374 33.246 31.823 0.082 0.000 0.982 373 V HN 0.483 nan 8.190 nan 0.000 0.443 374 V N 8.032 127.991 119.914 0.074 0.000 2.333 374 V HA 0.330 4.474 4.120 0.039 0.000 0.274 374 V C -1.993 174.122 176.094 0.034 0.000 1.028 374 V CA -1.701 60.626 62.300 0.045 0.000 0.851 374 V CB 1.485 33.331 31.823 0.037 0.000 1.000 374 V HN 0.737 nan 8.190 nan 0.000 0.456 375 P HA 0.126 nan 4.420 nan 0.000 0.275 375 P C -0.298 177.015 177.300 0.021 0.000 1.227 375 P CA -0.586 62.530 63.100 0.026 0.000 0.781 375 P CB 0.817 32.532 31.700 0.026 0.000 0.906 376 K N 1.847 122.259 120.400 0.019 0.000 2.578 376 K HA 0.008 4.351 4.320 0.039 0.000 0.279 376 K C 1.209 177.820 176.600 0.018 0.000 0.983 376 K CA 1.397 57.695 56.287 0.017 0.000 1.078 376 K CB -0.811 31.699 32.500 0.018 0.000 0.852 376 K HN 0.801 nan 8.250 nan 0.000 0.490 377 G N 2.812 111.622 108.800 0.017 0.000 2.299 377 G HA2 -0.249 3.735 3.960 0.039 0.000 0.237 377 G HA3 -0.249 3.735 3.960 0.039 0.000 0.237 377 G C -0.279 174.634 174.900 0.021 0.000 1.027 377 G CA 0.214 45.325 45.100 0.019 0.000 0.619 377 G HN 0.758 nan 8.290 nan 0.000 0.513 378 D N 0.691 121.104 120.400 0.021 0.000 2.419 378 D HA 0.406 5.069 4.640 0.039 0.000 0.236 378 D C 1.043 177.357 176.300 0.024 0.000 1.165 378 D CA 0.160 54.175 54.000 0.024 0.000 0.882 378 D CB 0.531 41.342 40.800 0.017 0.000 1.201 378 D HN 0.392 nan 8.370 nan 0.000 0.443 379 I N 2.315 122.909 120.570 0.039 0.000 2.371 379 I HA 0.173 4.366 4.170 0.039 0.000 0.290 379 I C 0.441 176.580 176.117 0.038 0.000 1.028 379 I CA -0.281 61.043 61.300 0.040 0.000 1.345 379 I CB 0.681 38.729 38.000 0.080 0.000 1.407 379 I HN 0.185 nan 8.210 nan 0.000 0.501 380 I N 6.246 126.848 120.570 0.052 0.000 2.437 380 I HA 0.687 4.881 4.170 0.039 0.000 0.298 380 I C -0.250 175.977 176.117 0.183 0.000 0.984 380 I CA -0.206 61.147 61.300 0.088 0.000 1.214 380 I CB 1.220 39.283 38.000 0.106 0.000 1.365 380 I HN 0.686 nan 8.210 nan 0.000 0.469 381 A N 6.308 129.143 122.820 0.026 0.000 2.498 381 A HA 0.687 5.030 4.320 0.039 0.000 0.298 381 A C -1.660 175.582 177.584 -0.570 0.000 1.075 381 A CA -0.464 51.469 52.037 -0.174 0.000 0.714 381 A CB 1.619 20.521 19.000 -0.163 0.000 1.299 381 A HN 0.760 nan 8.150 nan 0.000 0.407 382 C N 1.120 119.793 119.300 -1.047 0.000 2.431 382 C HA 0.780 5.264 4.460 0.039 0.000 0.321 382 C C 0.115 174.774 174.990 -0.551 0.000 1.202 382 C CA -0.249 58.189 59.018 -0.966 0.000 1.398 382 C CB 0.622 27.298 27.740 -1.773 0.000 2.047 382 C HN 1.012 nan 8.230 nan 0.000 0.465 383 S N 6.067 121.583 115.700 -0.307 0.000 2.448 383 S HA 0.475 4.968 4.470 0.039 0.000 0.320 383 S C -1.742 172.725 174.600 -0.221 0.000 1.071 383 S CA -1.124 56.965 58.200 -0.186 0.000 1.113 383 S CB 1.306 64.464 63.200 -0.070 0.000 0.972 383 S HN 0.675 nan 8.310 nan 0.000 0.465 384 P HA -0.094 nan 4.420 nan 0.000 0.216 384 P C 1.545 178.489 177.300 -0.593 0.000 1.150 384 P CA 0.447 63.162 63.100 -0.642 0.000 0.837 384 P CB 0.113 31.486 31.700 -0.544 0.000 0.786 385 L N -0.779 120.316 121.223 -0.213 0.000 1.989 385 L HA -0.166 4.198 4.340 0.039 0.000 0.211 385 L C 2.153 179.069 176.870 0.076 0.000 1.071 385 L CA 1.876 56.697 54.840 -0.033 0.000 0.749 385 L CB -1.539 40.494 42.059 -0.042 0.000 0.890 385 L HN -0.120 nan 8.230 nan 0.000 0.431 386 L N -1.026 120.211 121.223 0.023 0.000 2.017 386 L HA -0.162 4.202 4.340 0.039 0.000 0.208 386 L C 2.499 179.464 176.870 0.158 0.000 1.073 386 L CA 2.140 57.034 54.840 0.090 0.000 0.745 386 L CB -0.937 41.173 42.059 0.085 0.000 0.894 386 L HN 0.327 nan 8.230 nan 0.000 0.432 387 S N -1.282 114.490 115.700 0.119 0.000 2.402 387 S HA -0.148 4.346 4.470 0.039 0.000 0.229 387 S C 1.683 176.518 174.600 0.392 0.000 1.021 387 S CA 0.934 59.291 58.200 0.262 0.000 0.974 387 S CB -0.545 62.880 63.200 0.375 0.000 0.800 387 S HN 0.567 nan 8.310 nan 0.000 0.484 388 H N 0.328 119.464 119.070 0.110 0.000 2.555 388 H HA 0.146 4.726 4.556 0.041 0.000 0.269 388 H C 0.898 176.003 175.328 -0.371 0.000 0.988 388 H CA 0.561 56.474 56.048 -0.225 0.000 1.178 388 H CB -0.146 29.375 29.762 -0.401 0.000 1.373 388 H HN 0.506 nan 8.280 nan 0.000 0.588 389 H N -0.441 118.731 119.070 0.170 0.000 2.528 389 H HA 0.058 4.637 4.556 0.038 0.000 0.282 389 H C 0.016 175.445 175.328 0.168 0.000 1.097 389 H CA -0.218 55.910 56.048 0.133 0.000 1.121 389 H CB 0.938 30.736 29.762 0.060 0.000 1.590 389 H HN 0.321 nan 8.280 nan 0.000 0.553 390 D N 1.735 122.310 120.400 0.292 0.000 2.371 390 D HA -0.039 4.624 4.640 0.039 0.000 0.256 390 D C 0.565 176.965 176.300 0.168 0.000 1.193 390 D CA 0.174 54.295 54.000 0.203 0.000 0.881 390 D CB 1.063 41.964 40.800 0.169 0.000 1.143 390 D HN 0.385 nan 8.370 nan 0.000 0.473 391 E N 2.512 122.780 120.200 0.114 0.000 2.347 391 E HA -0.131 4.243 4.350 0.039 0.000 0.196 391 E C 1.447 178.070 176.600 0.039 0.000 1.008 391 E CA 0.296 56.748 56.400 0.087 0.000 0.852 391 E CB 0.371 30.113 29.700 0.070 0.000 0.783 391 E HN 0.627 nan 8.360 nan 0.000 0.505 392 E N 0.775 120.987 120.200 0.020 0.000 2.051 392 E HA -0.131 4.243 4.350 0.039 0.000 0.189 392 E C 2.016 178.549 176.600 -0.111 0.000 0.979 392 E CA 0.877 57.267 56.400 -0.017 0.000 0.803 392 E CB 0.001 29.713 29.700 0.020 0.000 0.761 392 E HN 0.193 nan 8.360 nan 0.000 0.451 393 A N 0.290 122.996 122.820 -0.190 0.000 1.930 393 A HA -0.038 4.306 4.320 0.039 0.000 0.217 393 A C 0.691 177.801 177.584 -0.789 0.000 1.175 393 A CA 0.840 52.553 52.037 -0.540 0.000 0.627 393 A CB -0.135 18.490 19.000 -0.625 0.000 0.815 393 A HN 0.285 nan 8.150 nan 0.000 0.443 394 F N -0.313 119.616 119.950 -0.035 0.000 2.769 394 F HA 0.336 4.885 4.527 0.038 0.000 0.358 394 F C -2.784 172.986 175.800 -0.051 0.000 1.285 394 F CA -2.256 55.707 58.000 -0.063 0.000 1.199 394 F CB 1.401 40.344 39.000 -0.095 0.000 1.558 394 F HN -0.064 nan 8.300 nan 0.000 0.583 395 P HA 0.006 nan 4.420 nan 0.000 0.266 395 P C -0.138 177.195 177.300 0.055 0.000 1.195 395 P CA 0.458 63.588 63.100 0.050 0.000 0.768 395 P CB 0.439 32.150 31.700 0.017 0.000 0.838 396 E N 1.623 121.854 120.200 0.052 0.000 2.246 396 E HA -0.170 4.204 4.350 0.039 0.000 0.211 396 E C -1.402 175.222 176.600 0.040 0.000 1.278 396 E CA -0.059 56.369 56.400 0.046 0.000 0.694 396 E CB -0.839 28.880 29.700 0.033 0.000 1.166 396 E HN 0.509 nan 8.360 nan 0.000 0.370 397 P HA -0.137 nan 4.420 nan 0.000 0.223 397 P C 1.044 178.319 177.300 -0.042 0.000 1.151 397 P CA 0.730 63.808 63.100 -0.038 0.000 0.787 397 P CB 0.230 31.907 31.700 -0.038 0.000 0.788 398 R N -0.114 120.433 120.500 0.078 0.000 2.276 398 R HA 0.040 4.404 4.340 0.039 0.000 0.203 398 R C 1.392 177.719 176.300 0.045 0.000 1.017 398 R CA 0.112 56.264 56.100 0.087 0.000 1.010 398 R CB -0.839 29.526 30.300 0.108 0.000 0.900 398 R HN 0.282 nan 8.270 nan 0.000 0.469 399 R N 0.514 121.028 120.500 0.023 0.000 2.267 399 R HA -0.004 4.360 4.340 0.039 0.000 0.319 399 R C -0.949 175.341 176.300 -0.016 0.000 1.067 399 R CA -0.415 55.702 56.100 0.028 0.000 0.936 399 R CB 0.298 30.613 30.300 0.025 0.000 1.006 399 R HN -0.035 nan 8.270 nan 0.000 0.452 400 W N 6.281 127.451 121.300 -0.216 0.000 2.485 400 W HA 0.110 4.793 4.660 0.038 0.000 0.315 400 W C -0.872 175.483 176.519 -0.274 0.000 1.304 400 W CA 0.061 57.178 57.345 -0.380 0.000 1.345 400 W CB 0.577 29.608 29.460 -0.715 0.000 1.368 400 W HN 0.521 nan 8.180 nan 0.000 0.497 401 D N 8.632 128.606 120.400 -0.711 0.000 2.336 401 D HA 0.233 4.896 4.640 0.039 0.000 0.248 401 D C -1.741 174.030 176.300 -0.882 0.000 1.326 401 D CA -2.118 51.484 54.000 -0.664 0.000 0.973 401 D CB 1.935 42.580 40.800 -0.258 0.000 1.255 401 D HN 0.118 nan 8.370 nan 0.000 0.558 402 P HA -0.058 nan 4.420 nan 0.000 0.226 402 P C 0.605 177.597 177.300 -0.514 0.000 1.153 402 P CA 0.703 63.202 63.100 -1.002 0.000 0.777 402 P CB 0.477 31.441 31.700 -1.227 0.000 0.794 403 E N 0.094 120.107 120.200 -0.311 0.000 2.427 403 E HA -0.064 4.309 4.350 0.039 0.000 0.196 403 E C 1.142 177.669 176.600 -0.122 0.000 1.028 403 E CA -0.110 56.233 56.400 -0.096 0.000 0.864 403 E CB -0.247 29.474 29.700 0.034 0.000 0.813 403 E HN 0.425 nan 8.360 nan 0.000 0.514 404 R N 1.629 122.018 120.500 -0.184 0.000 2.784 404 R HA 0.079 4.442 4.340 0.039 0.000 0.266 404 R C -0.508 175.728 176.300 -0.106 0.000 1.044 404 R CA 0.207 56.234 56.100 -0.122 0.000 1.151 404 R CB 0.545 30.782 30.300 -0.105 0.000 1.037 404 R HN -0.269 nan 8.270 nan 0.000 0.478 405 D N 1.037 121.397 120.400 -0.068 0.000 2.575 405 D HA 0.081 4.744 4.640 0.039 0.000 0.236 405 D C -0.611 175.643 176.300 -0.077 0.000 1.075 405 D CA -0.611 53.349 54.000 -0.066 0.000 0.860 405 D CB 1.735 42.493 40.800 -0.069 0.000 1.475 405 D HN 0.679 nan 8.370 nan 0.000 0.474 406 E N 0.282 120.433 120.200 -0.080 0.000 2.502 406 E HA -0.022 4.352 4.350 0.039 0.000 0.261 406 E C -0.125 176.289 176.600 -0.309 0.000 0.974 406 E CA 0.274 56.456 56.400 -0.364 0.000 0.936 406 E CB 0.967 30.522 29.700 -0.241 0.000 0.926 406 E HN 0.244 nan 8.360 nan 0.000 0.459 407 K N 1.788 121.940 120.400 -0.412 0.000 2.367 407 K HA 0.139 4.483 4.320 0.039 0.000 0.194 407 K C -0.463 176.008 176.600 -0.215 0.000 1.027 407 K CA 0.008 56.149 56.287 -0.244 0.000 1.075 407 K CB 0.857 33.241 32.500 -0.194 0.000 0.845 407 K HN 0.299 nan 8.250 nan 0.000 0.529 408 V N 1.879 121.612 119.914 -0.302 0.000 2.487 408 V HA 0.121 4.264 4.120 0.039 0.000 0.298 408 V C -0.434 175.535 176.094 -0.207 0.000 1.028 408 V CA -1.138 60.996 62.300 -0.278 0.000 0.860 408 V CB 1.544 33.087 31.823 -0.467 0.000 0.991 408 V HN 0.146 nan 8.190 nan 0.000 0.427 409 E N 3.497 123.627 120.200 -0.117 0.000 2.417 409 E HA 0.335 4.708 4.350 0.039 0.000 0.261 409 E C 1.197 177.791 176.600 -0.009 0.000 1.000 409 E CA 1.094 57.469 56.400 -0.042 0.000 0.919 409 E CB 0.356 30.053 29.700 -0.005 0.000 0.955 409 E HN 1.087 nan 8.360 nan 0.000 0.455 410 G N 2.869 111.706 108.800 0.063 0.000 2.157 410 G HA2 -0.359 3.625 3.960 0.039 0.000 0.248 410 G HA3 -0.359 3.625 3.960 0.039 0.000 0.248 410 G C 0.828 175.892 174.900 0.274 0.000 0.979 410 G CA 0.464 45.654 45.100 0.150 0.000 0.650 410 G HN 0.779 nan 8.290 nan 0.000 0.529 411 A N -0.486 122.443 122.820 0.182 0.000 2.014 411 A HA 0.485 4.828 4.320 0.039 0.000 0.218 411 A C 1.008 178.980 177.584 0.646 0.000 1.163 411 A CA 1.170 53.392 52.037 0.308 0.000 0.652 411 A CB -0.127 18.870 19.000 -0.004 0.000 0.808 411 A HN 1.301 nan 8.150 nan 0.000 0.449 412 F N 1.364 121.569 119.950 0.425 0.000 2.502 412 F HA 0.393 4.945 4.527 0.042 0.000 0.371 412 F C 0.553 176.508 175.800 0.259 0.000 1.083 412 F CA -0.436 57.750 58.000 0.309 0.000 1.174 412 F CB 0.501 39.579 39.000 0.129 0.000 1.096 412 F HN 0.246 nan 8.300 nan 0.000 0.545 413 I N 3.317 123.681 120.570 -0.343 0.000 3.621 413 I HA 0.388 4.582 4.170 0.039 0.000 0.325 413 I C 1.236 177.001 176.117 -0.587 0.000 1.554 413 I CA -0.150 60.866 61.300 -0.473 0.000 1.053 413 I CB 0.262 38.015 38.000 -0.412 0.000 1.302 413 I HN 0.629 nan 8.210 nan 0.000 0.518 414 G N 1.141 109.226 108.800 -1.193 0.000 2.471 414 G HA2 -0.066 3.918 3.960 0.039 0.000 0.219 414 G HA3 -0.066 3.918 3.960 0.039 0.000 0.219 414 G C 0.843 175.424 174.900 -0.532 0.000 1.125 414 G CA 0.667 45.319 45.100 -0.747 0.000 0.775 414 G HN 0.499 nan 8.290 nan 0.000 0.548 415 F N 1.080 120.945 119.950 -0.141 0.000 2.684 415 F HA 0.409 4.958 4.527 0.037 0.000 0.298 415 F C 1.636 177.439 175.800 0.005 0.000 1.120 415 F CA -0.004 58.018 58.000 0.036 0.000 1.332 415 F CB 0.516 39.597 39.000 0.135 0.000 0.986 415 F HN 0.335 nan 8.300 nan 0.000 0.524 416 G N 1.390 110.211 108.800 0.036 0.000 2.697 416 G HA2 0.117 4.101 3.960 0.039 0.000 0.240 416 G HA3 0.117 4.101 3.960 0.039 0.000 0.240 416 G C -0.587 174.133 174.900 -0.300 0.000 1.346 416 G CA -0.478 44.617 45.100 -0.008 0.000 0.887 416 G HN 0.972 nan 8.290 nan 0.000 0.569 417 A N -2.492 120.128 122.820 -0.333 0.000 2.566 417 A HA 1.086 5.430 4.320 0.039 0.000 0.290 417 A C 1.284 178.919 177.584 0.085 0.000 1.071 417 A CA 1.245 53.110 52.037 -0.288 0.000 0.658 417 A CB 0.558 19.137 19.000 -0.701 0.000 1.285 417 A HN 3.180 nan 8.150 nan 0.000 0.427 418 G N -0.869 107.985 108.800 0.091 0.000 2.583 418 G HA2 -0.088 3.896 3.960 0.039 0.000 0.292 418 G HA3 -0.088 3.896 3.960 0.039 0.000 0.292 418 G C 1.154 176.103 174.900 0.082 0.000 1.203 418 G CA 1.382 46.566 45.100 0.140 0.000 0.987 418 G HN 1.804 nan 8.290 nan 0.000 0.554 419 V N 0.846 120.787 119.914 0.045 0.000 2.427 419 V HA -0.046 4.097 4.120 0.039 0.000 0.248 419 V C 1.801 177.679 176.094 -0.361 0.000 1.051 419 V CA 2.506 64.703 62.300 -0.172 0.000 1.048 419 V CB -0.471 31.210 31.823 -0.237 0.000 0.666 419 V HN 0.665 nan 8.190 nan 0.000 0.456 420 H N 0.415 119.575 119.070 0.149 0.000 2.469 420 H HA 0.221 4.798 4.556 0.035 0.000 0.286 420 H C 0.769 176.223 175.328 0.209 0.000 1.106 420 H CA -0.441 55.715 56.048 0.181 0.000 1.055 420 H CB -0.024 29.864 29.762 0.210 0.000 1.618 420 H HN 0.588 nan 8.280 nan 0.000 0.559 421 K N 0.302 120.828 120.400 0.210 0.000 2.518 421 K HA -0.012 4.331 4.320 0.039 0.000 0.276 421 K C 0.287 177.000 176.600 0.188 0.000 0.974 421 K CA -0.212 56.181 56.287 0.177 0.000 0.986 421 K CB 0.626 33.182 32.500 0.094 0.000 0.901 421 K HN 0.086 nan 8.250 nan 0.000 0.497 422 C N 5.567 124.998 119.300 0.217 0.000 2.633 422 C HA 0.103 4.587 4.460 0.039 0.000 0.415 422 C C 1.793 176.867 174.990 0.139 0.000 1.393 422 C CA -0.533 58.622 59.018 0.229 0.000 1.700 422 C CB -1.588 26.351 27.740 0.332 0.000 2.541 422 C HN 0.956 nan 8.230 nan 0.000 0.603 423 I N 3.534 124.190 120.570 0.142 0.000 3.419 423 I HA 0.292 4.486 4.170 0.039 0.000 0.286 423 I C 1.621 177.816 176.117 0.131 0.000 1.268 423 I CA 1.229 62.591 61.300 0.104 0.000 1.414 423 I CB -0.406 37.641 38.000 0.078 0.000 1.074 423 I HN 0.684 nan 8.210 nan 0.000 0.457 424 G N 0.254 109.160 108.800 0.176 0.000 3.088 424 G HA2 0.068 4.051 3.960 0.039 0.000 0.217 424 G HA3 0.068 4.051 3.960 0.039 0.000 0.217 424 G C 1.284 176.312 174.900 0.213 0.000 1.159 424 G CA -0.144 45.105 45.100 0.249 0.000 0.760 424 G HN 0.363 nan 8.290 nan 0.000 0.550 425 Q N 0.461 120.283 119.800 0.037 0.000 2.082 425 Q HA -0.206 4.157 4.340 0.039 0.000 0.211 425 Q C 2.273 178.194 176.000 -0.133 0.000 1.002 425 Q CA 1.790 57.401 55.803 -0.321 0.000 0.868 425 Q CB -0.111 28.284 28.738 -0.571 0.000 0.931 425 Q HN 0.394 nan 8.270 nan 0.000 0.414 426 K N -0.591 119.851 120.400 0.070 0.000 2.155 426 K HA -0.105 4.239 4.320 0.039 0.000 0.203 426 K C 1.879 178.656 176.600 0.294 0.000 1.052 426 K CA 0.813 57.233 56.287 0.221 0.000 0.948 426 K CB -0.148 32.572 32.500 0.368 0.000 0.728 426 K HN 0.119 nan 8.250 nan 0.000 0.448 427 F N 1.576 121.657 119.950 0.217 0.000 2.146 427 F HA -0.043 4.507 4.527 0.038 0.000 0.298 427 F C 2.069 177.853 175.800 -0.027 0.000 1.096 427 F CA 1.543 59.551 58.000 0.012 0.000 1.275 427 F CB -0.763 38.341 39.000 0.175 0.000 1.008 427 F HN -0.027 nan 8.300 nan 0.000 0.480 428 G N 0.911 109.692 108.800 -0.031 0.000 2.446 428 G HA2 -0.246 3.738 3.960 0.039 0.000 0.217 428 G HA3 -0.246 3.738 3.960 0.039 0.000 0.217 428 G C 1.804 176.645 174.900 -0.099 0.000 1.168 428 G CA 1.213 46.254 45.100 -0.099 0.000 0.771 428 G HN 0.437 nan 8.290 nan 0.000 0.551 429 L N -0.392 120.824 121.223 -0.013 0.000 2.156 429 L HA 0.069 4.433 4.340 0.039 0.000 0.208 429 L C 2.670 179.510 176.870 -0.051 0.000 1.095 429 L CA 0.132 54.983 54.840 0.018 0.000 0.770 429 L CB -0.307 41.782 42.059 0.050 0.000 0.914 429 L HN 0.207 nan 8.230 nan 0.000 0.439 430 L N -0.125 121.023 121.223 -0.127 0.000 2.042 430 L HA -0.271 4.093 4.340 0.039 0.000 0.210 430 L C 2.538 179.287 176.870 -0.201 0.000 1.076 430 L CA 1.875 56.610 54.840 -0.176 0.000 0.749 430 L CB -0.350 41.509 42.059 -0.333 0.000 0.893 430 L HN 0.271 nan 8.230 nan 0.000 0.432 431 Q N -1.710 117.896 119.800 -0.324 0.000 2.123 431 Q HA -0.118 4.245 4.340 0.039 0.000 0.199 431 Q C 2.199 178.115 176.000 -0.140 0.000 0.966 431 Q CA 1.468 57.104 55.803 -0.279 0.000 0.845 431 Q CB -0.167 28.318 28.738 -0.421 0.000 0.907 431 Q HN 0.427 nan 8.270 nan 0.000 0.439 432 V N 1.576 121.433 119.914 -0.095 0.000 2.295 432 V HA -0.278 3.866 4.120 0.039 0.000 0.246 432 V C 2.126 178.238 176.094 0.030 0.000 1.049 432 V CA 1.796 64.088 62.300 -0.013 0.000 1.024 432 V CB -0.439 31.409 31.823 0.042 0.000 0.648 432 V HN 0.292 nan 8.190 nan 0.000 0.447 433 K N -0.280 120.140 120.400 0.032 0.000 2.057 433 K HA -0.160 4.184 4.320 0.039 0.000 0.207 433 K C 2.217 178.874 176.600 0.095 0.000 1.049 433 K CA 1.925 58.259 56.287 0.079 0.000 0.931 433 K CB -0.493 32.045 32.500 0.064 0.000 0.714 433 K HN 0.491 nan 8.250 nan 0.000 0.440 434 T N 1.796 116.375 114.554 0.042 0.000 2.788 434 T HA -0.109 4.265 4.350 0.039 0.000 0.268 434 T C 1.937 176.676 174.700 0.066 0.000 1.044 434 T CA 1.111 63.242 62.100 0.051 0.000 1.139 434 T CB -0.163 68.706 68.868 0.001 0.000 0.867 434 T HN 0.141 nan 8.240 nan 0.000 0.454 435 I N 0.630 121.217 120.570 0.029 0.000 2.252 435 I HA -0.118 4.075 4.170 0.039 0.000 0.245 435 I C 2.245 178.426 176.117 0.106 0.000 1.102 435 I CA 1.076 62.390 61.300 0.024 0.000 1.385 435 I CB -0.411 37.563 38.000 -0.042 0.000 1.064 435 I HN 0.190 nan 8.210 nan 0.000 0.414 436 L N 0.594 121.915 121.223 0.162 0.000 1.989 436 L HA -0.246 4.118 4.340 0.039 0.000 0.211 436 L C 2.871 179.971 176.870 0.384 0.000 1.071 436 L CA 1.609 56.641 54.840 0.318 0.000 0.749 436 L CB -0.909 41.348 42.059 0.331 0.000 0.890 436 L HN 0.249 nan 8.230 nan 0.000 0.431 437 A N -0.572 122.428 122.820 0.299 0.000 1.933 437 A HA -0.188 4.155 4.320 0.039 0.000 0.218 437 A C 2.349 180.107 177.584 0.290 0.000 1.175 437 A CA 2.379 54.604 52.037 0.313 0.000 0.628 437 A CB -0.824 18.376 19.000 0.332 0.000 0.814 437 A HN 0.448 nan 8.150 nan 0.000 0.444 438 T N -0.257 114.437 114.554 0.234 0.000 2.894 438 T HA 0.178 4.551 4.350 0.039 0.000 0.258 438 T C 2.262 177.125 174.700 0.271 0.000 1.043 438 T CA 1.161 63.388 62.100 0.211 0.000 1.141 438 T CB -0.322 68.628 68.868 0.136 0.000 0.873 438 T HN 0.550 nan 8.240 nan 0.000 0.449 439 A N 0.873 123.857 122.820 0.274 0.000 1.873 439 A HA 0.099 4.443 4.320 0.039 0.000 0.215 439 A C 1.858 179.665 177.584 0.370 0.000 1.186 439 A CA 1.153 53.407 52.037 0.362 0.000 0.616 439 A CB -0.902 18.202 19.000 0.173 0.000 0.823 439 A HN 0.497 nan 8.150 nan 0.000 0.442 440 F N -0.971 119.231 119.950 0.420 0.000 2.710 440 F HA 0.098 4.649 4.527 0.039 0.000 0.298 440 F C 2.381 178.323 175.800 0.235 0.000 1.137 440 F CA 0.472 58.686 58.000 0.356 0.000 1.444 440 F CB 0.087 39.261 39.000 0.290 0.000 1.111 440 F HN 0.105 nan 8.300 nan 0.000 0.580 441 R N -0.007 120.709 120.500 0.359 0.000 2.075 441 R HA -0.079 4.284 4.340 0.039 0.000 0.232 441 R C 1.601 177.996 176.300 0.158 0.000 1.126 441 R CA 1.613 57.851 56.100 0.230 0.000 0.963 441 R CB -0.343 30.080 30.300 0.205 0.000 0.858 441 R HN 0.139 nan 8.270 nan 0.000 0.435 442 S N -1.156 114.643 115.700 0.166 0.000 2.511 442 S HA 0.183 4.677 4.470 0.039 0.000 0.214 442 S C -0.735 173.669 174.600 -0.327 0.000 0.997 442 S CA -0.070 58.095 58.200 -0.058 0.000 0.908 442 S CB 0.389 63.556 63.200 -0.055 0.000 0.803 442 S HN 0.179 nan 8.310 nan 0.000 0.504 443 Y N 0.851 121.157 120.300 0.010 0.000 2.553 443 Y HA 0.478 5.052 4.550 0.039 0.000 0.347 443 Y C -0.316 175.435 175.900 -0.248 0.000 1.019 443 Y CA -1.372 56.596 58.100 -0.219 0.000 1.032 443 Y CB 1.212 39.346 38.460 -0.543 0.000 1.284 443 Y HN -0.072 nan 8.280 nan 0.000 0.466 444 D N 0.859 121.148 120.400 -0.185 0.000 2.384 444 D HA 0.529 5.192 4.640 0.039 0.000 0.250 444 D C -1.314 174.646 176.300 -0.568 0.000 1.029 444 D CA -0.071 53.843 54.000 -0.142 0.000 0.990 444 D CB 1.770 42.574 40.800 0.007 0.000 1.175 444 D HN 0.261 nan 8.370 nan 0.000 0.532 445 F N -0.037 119.985 119.950 0.120 0.000 2.588 445 F HA 0.322 4.873 4.527 0.040 0.000 0.310 445 F C 0.063 175.879 175.800 0.027 0.000 1.082 445 F CA -0.768 57.245 58.000 0.021 0.000 0.929 445 F CB 1.910 40.892 39.000 -0.031 0.000 1.254 445 F HN -0.084 nan 8.300 nan 0.000 0.455 446 Q N 2.583 122.472 119.800 0.149 0.000 2.304 446 Q HA 0.494 4.857 4.340 0.039 0.000 0.270 446 Q C -1.093 174.933 176.000 0.044 0.000 1.035 446 Q CA -0.875 54.970 55.803 0.070 0.000 0.781 446 Q CB 3.132 31.873 28.738 0.004 0.000 1.261 446 Q HN 0.560 nan 8.270 nan 0.000 0.444 447 L N 2.968 124.208 121.223 0.028 0.000 2.485 447 L HA 0.015 4.379 4.340 0.039 0.000 0.275 447 L C 0.442 177.303 176.870 -0.016 0.000 1.207 447 L CA 0.289 55.130 54.840 0.002 0.000 0.855 447 L CB 0.409 42.473 42.059 0.008 0.000 1.114 447 L HN 0.578 nan 8.230 nan 0.000 0.485 448 L N 4.482 125.691 121.223 -0.022 0.000 2.912 448 L HA 0.324 4.687 4.340 0.039 0.000 0.240 448 L C 0.241 177.100 176.870 -0.019 0.000 1.262 448 L CA 0.098 54.923 54.840 -0.025 0.000 1.058 448 L CB -0.321 41.719 42.059 -0.031 0.000 1.383 448 L HN 0.576 nan 8.230 nan 0.000 0.512 449 R N -1.286 119.208 120.500 -0.011 0.000 2.680 449 R HA 0.187 4.551 4.340 0.039 0.000 0.269 449 R C -0.252 176.058 176.300 0.017 0.000 1.026 449 R CA -0.805 55.297 56.100 0.004 0.000 0.889 449 R CB 1.848 32.154 30.300 0.010 0.000 1.241 449 R HN -0.125 nan 8.270 nan 0.000 0.463 450 D N 0.841 121.261 120.400 0.033 0.000 2.144 450 D HA -0.064 4.600 4.640 0.039 0.000 0.200 450 D C -0.043 176.357 176.300 0.167 0.000 0.978 450 D CA 1.565 55.597 54.000 0.054 0.000 0.833 450 D CB 0.515 41.348 40.800 0.056 0.000 0.961 450 D HN 0.280 nan 8.370 nan 0.000 0.470 451 E N 0.083 120.383 120.200 0.168 0.000 2.263 451 E HA 0.315 4.689 4.350 0.039 0.000 0.264 451 E C -0.140 176.555 176.600 0.158 0.000 0.923 451 E CA -0.940 55.590 56.400 0.218 0.000 0.802 451 E CB 2.409 32.181 29.700 0.119 0.000 1.228 451 E HN -0.236 nan 8.360 nan 0.000 0.417 452 V N 2.857 122.839 119.914 0.114 0.000 2.901 452 V HA -0.002 4.142 4.120 0.039 0.000 0.307 452 V C -1.946 174.184 176.094 0.060 0.000 1.084 452 V CA -0.719 61.609 62.300 0.047 0.000 1.184 452 V CB -0.129 31.675 31.823 -0.031 0.000 0.941 452 V HN 0.535 nan 8.190 nan 0.000 0.493 453 P HA 0.027 nan 4.420 nan 0.000 0.267 453 P C -0.589 176.778 177.300 0.112 0.000 1.201 453 P CA -0.032 63.055 63.100 -0.022 0.000 0.775 453 P CB 0.262 31.829 31.700 -0.222 0.000 0.854 454 D N 3.022 123.456 120.400 0.057 0.000 2.414 454 D HA 0.092 4.756 4.640 0.039 0.000 0.242 454 D C -2.006 174.336 176.300 0.070 0.000 1.129 454 D CA -0.917 53.128 54.000 0.075 0.000 0.885 454 D CB -0.307 40.497 40.800 0.005 0.000 1.198 454 D HN 0.235 nan 8.370 nan 0.000 0.437 455 P HA 0.016 nan 4.420 nan 0.000 0.268 455 P C -0.311 176.727 177.300 -0.437 0.000 1.205 455 P CA -0.109 62.924 63.100 -0.112 0.000 0.771 455 P CB 0.661 32.139 31.700 -0.372 0.000 0.858 456 D N 2.057 122.224 120.400 -0.389 0.000 2.443 456 D HA 0.116 4.780 4.640 0.039 0.000 0.221 456 D C 0.030 176.103 176.300 -0.378 0.000 1.097 456 D CA -0.570 53.209 54.000 -0.369 0.000 0.865 456 D CB -0.045 40.548 40.800 -0.346 0.000 1.034 456 D HN 0.264 nan 8.370 nan 0.000 0.511 457 Y N 1.780 122.040 120.300 -0.066 0.000 2.502 457 Y HA -0.014 4.560 4.550 0.040 0.000 0.295 457 Y C 2.060 177.947 175.900 -0.021 0.000 1.193 457 Y CA 0.132 58.198 58.100 -0.056 0.000 1.295 457 Y CB 0.022 38.440 38.460 -0.071 0.000 1.059 457 Y HN 0.609 nan 8.280 nan 0.000 0.514 458 H N -1.236 117.881 119.070 0.079 0.000 2.539 458 H HA 0.150 4.729 4.556 0.039 0.000 0.267 458 H C 0.168 175.516 175.328 0.034 0.000 0.982 458 H CA 0.492 56.569 56.048 0.049 0.000 1.146 458 H CB 0.074 29.847 29.762 0.019 0.000 1.382 458 H HN 0.168 nan 8.280 nan 0.000 0.577 459 T N -2.748 111.750 114.554 -0.094 0.000 2.952 459 T HA 0.293 4.667 4.350 0.039 0.000 0.286 459 T C 1.408 176.131 174.700 0.039 0.000 1.024 459 T CA -0.958 61.123 62.100 -0.033 0.000 1.029 459 T CB 2.198 70.961 68.868 -0.176 0.000 1.094 459 T HN 0.105 nan 8.240 nan 0.000 0.515 460 M N 0.286 119.928 119.600 0.070 0.000 2.132 460 M HA 0.060 4.564 4.480 0.039 0.000 0.263 460 M C 0.201 176.578 176.300 0.128 0.000 1.065 460 M CA 1.084 56.456 55.300 0.120 0.000 1.122 460 M CB 0.079 32.786 32.600 0.178 0.000 1.365 460 M HN 0.393 nan 8.290 nan 0.000 0.411 461 V N 1.393 121.361 119.914 0.090 0.000 2.370 461 V HA 0.244 4.388 4.120 0.039 0.000 0.283 461 V C -0.180 175.927 176.094 0.020 0.000 1.023 461 V CA -0.826 61.532 62.300 0.097 0.000 0.857 461 V CB 1.646 33.559 31.823 0.150 0.000 0.985 461 V HN -0.092 nan 8.190 nan 0.000 0.443 462 V N 4.832 124.788 119.914 0.069 0.000 2.461 462 V HA 0.755 4.899 4.120 0.039 0.000 0.275 462 V C 0.843 176.978 176.094 0.070 0.000 1.047 462 V CA 0.398 62.724 62.300 0.044 0.000 0.955 462 V CB 0.984 32.885 31.823 0.130 0.000 0.988 462 V HN 1.016 nan 8.190 nan 0.000 0.471 463 G N 5.632 114.405 108.800 -0.045 0.000 3.105 463 G HA2 0.732 4.715 3.960 0.039 0.000 0.277 463 G HA3 0.732 4.715 3.960 0.039 0.000 0.277 463 G C -3.126 171.620 174.900 -0.257 0.000 1.375 463 G CA -1.444 43.602 45.100 -0.089 0.000 0.962 463 G HN 0.506 nan 8.290 nan 0.000 0.541 464 P HA 0.207 nan 4.420 nan 0.000 0.272 464 P C 0.004 177.018 177.300 -0.477 0.000 1.223 464 P CA 0.064 62.619 63.100 -0.908 0.000 0.784 464 P CB 0.561 31.329 31.700 -1.552 0.000 0.923 465 T N 2.320 116.680 114.554 -0.322 0.000 2.867 465 T HA 0.138 4.512 4.350 0.039 0.000 0.297 465 T C 1.716 176.291 174.700 -0.209 0.000 0.989 465 T CA 0.455 62.423 62.100 -0.220 0.000 1.159 465 T CB 0.368 69.155 68.868 -0.134 0.000 0.928 465 T HN 0.424 nan 8.240 nan 0.000 0.538 466 A N 3.676 126.391 122.820 -0.176 0.000 1.902 466 A HA -0.103 4.241 4.320 0.039 0.000 0.217 466 A C 2.461 179.977 177.584 -0.112 0.000 1.181 466 A CA 1.773 53.718 52.037 -0.154 0.000 0.623 466 A CB -0.806 18.122 19.000 -0.121 0.000 0.818 466 A HN 0.857 nan 8.150 nan 0.000 0.443 467 S N -0.657 114.995 115.700 -0.080 0.000 2.474 467 S HA -0.140 4.353 4.470 0.039 0.000 0.235 467 S C 1.485 176.044 174.600 -0.068 0.000 0.997 467 S CA 1.194 59.359 58.200 -0.058 0.000 0.949 467 S CB -0.346 62.833 63.200 -0.036 0.000 0.766 467 S HN 0.703 nan 8.310 nan 0.000 0.517 468 Q N -0.587 119.157 119.800 -0.094 0.000 2.319 468 Q HA 0.273 4.636 4.340 0.039 0.000 0.202 468 Q C 0.602 176.532 176.000 -0.117 0.000 0.896 468 Q CA -0.010 55.737 55.803 -0.092 0.000 0.942 468 Q CB 0.034 28.716 28.738 -0.092 0.000 1.083 468 Q HN 0.588 nan 8.270 nan 0.000 0.510 469 C N 1.767 120.985 119.300 -0.137 0.000 2.614 469 C HA 0.200 4.683 4.460 0.039 0.000 0.299 469 C C 0.497 175.421 174.990 -0.110 0.000 1.293 469 C CA -0.534 58.388 59.018 -0.160 0.000 1.713 469 C CB -1.058 26.554 27.740 -0.214 0.000 1.890 469 C HN 0.288 nan 8.230 nan 0.000 0.602 470 R N 0.958 121.412 120.500 -0.077 0.000 2.389 470 R HA 0.517 4.880 4.340 0.039 0.000 0.295 470 R C -0.619 175.650 176.300 -0.051 0.000 1.075 470 R CA 0.238 56.307 56.100 -0.052 0.000 1.005 470 R CB 0.711 30.989 30.300 -0.037 0.000 0.987 470 R HN 0.098 nan 8.270 nan 0.000 0.452 471 V N 2.418 122.307 119.914 -0.042 0.000 3.078 471 V HA 0.308 4.452 4.120 0.039 0.000 0.311 471 V C -0.396 175.683 176.094 -0.024 0.000 1.138 471 V CA -1.017 61.267 62.300 -0.027 0.000 1.007 471 V CB 2.851 34.651 31.823 -0.037 0.000 1.045 471 V HN 0.646 nan 8.190 nan 0.000 0.432 472 K N 2.570 122.954 120.400 -0.026 0.000 2.213 472 K HA 0.524 4.868 4.320 0.039 0.000 0.270 472 K C -1.221 175.324 176.600 -0.091 0.000 1.002 472 K CA -0.479 55.745 56.287 -0.105 0.000 0.868 472 K CB 1.092 33.517 32.500 -0.125 0.000 1.093 472 K HN 0.678 nan 8.250 nan 0.000 0.454 473 Y N 2.102 122.260 120.300 -0.237 0.000 2.376 473 Y HA 0.667 5.240 4.550 0.039 0.000 0.325 473 Y C -0.760 174.987 175.900 -0.255 0.000 1.199 473 Y CA -1.218 56.612 58.100 -0.450 0.000 1.206 473 Y CB 0.759 38.769 38.460 -0.750 0.000 1.229 473 Y HN 0.298 nan 8.280 nan 0.000 0.480 474 I N 3.054 123.566 120.570 -0.097 0.000 2.500 474 I HA 0.323 4.517 4.170 0.039 0.000 0.286 474 I C -0.450 175.681 176.117 0.023 0.000 1.063 474 I CA -0.841 60.424 61.300 -0.059 0.000 1.062 474 I CB 1.873 39.805 38.000 -0.114 0.000 1.223 474 I HN 0.682 nan 8.210 nan 0.000 0.435 475 R N 5.756 126.284 120.500 0.046 0.000 2.522 475 R HA 0.260 4.624 4.340 0.039 0.000 0.284 475 R C 0.021 176.216 176.300 -0.176 0.000 1.032 475 R CA 0.040 56.019 56.100 -0.202 0.000 1.049 475 R CB 0.598 30.820 30.300 -0.131 0.000 0.956 475 R HN 0.569 nan 8.270 nan 0.000 0.422 476 R N 0.000 120.363 120.500 -0.229 0.000 2.786 476 R HA 0.000 4.364 4.340 0.039 0.000 0.208 476 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 476 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 476 R HN 0.000 nan 8.270 nan 0.000 0.535