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_B 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 EEEVXXXXST 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 3.960 3.960 0.001 0.000 0.244 29 G C 0.000 174.946 174.900 0.076 0.000 0.946 29 G CA 0.000 45.131 45.100 0.052 0.000 0.502 30 K N 0.402 120.866 120.400 0.107 0.000 2.234 30 K HA 0.453 4.773 4.320 0.001 0.000 0.282 30 K C 0.243 176.986 176.600 0.238 0.000 1.039 30 K CA -0.397 55.991 56.287 0.168 0.000 0.928 30 K CB 1.644 34.264 32.500 0.200 0.000 1.039 30 K HN 0.292 nan 8.250 nan 0.000 0.470 31 L N 4.592 125.905 121.223 0.150 0.000 2.439 31 L HA 0.148 4.488 4.340 0.001 0.000 0.269 31 L C -1.935 174.917 176.870 -0.029 0.000 1.179 31 L CA -1.897 52.989 54.840 0.076 0.000 0.828 31 L CB 0.300 42.378 42.059 0.032 0.000 1.106 31 L HN 0.354 nan 8.230 nan 0.000 0.467 32 P HA 0.044 nan 4.420 nan 0.000 0.269 32 P C -2.460 174.624 177.300 -0.361 0.000 1.217 32 P CA -0.817 61.830 63.100 -0.755 0.000 0.783 32 P CB -0.282 31.135 31.700 -0.472 0.000 0.898 33 P HA 0.014 nan 4.420 nan 0.000 0.268 33 P C -0.783 176.523 177.300 0.010 0.000 1.205 33 P CA 0.329 63.381 63.100 -0.080 0.000 0.771 33 P CB 0.330 32.014 31.700 -0.026 0.000 0.858 34 V N 4.660 124.599 119.914 0.042 0.000 2.370 34 V HA 0.103 4.223 4.120 0.001 0.000 0.279 34 V C 0.125 176.303 176.094 0.141 0.000 1.029 34 V CA -0.669 61.694 62.300 0.104 0.000 0.870 34 V CB 0.280 32.148 31.823 0.074 0.000 0.984 34 V HN 0.426 nan 8.190 nan 0.000 0.451 35 Y N 8.080 128.425 120.300 0.074 0.000 2.569 35 Y HA 0.260 4.810 4.550 0.001 0.000 0.332 35 Y C -1.917 174.090 175.900 0.178 0.000 1.120 35 Y CA -2.089 56.028 58.100 0.029 0.000 1.416 35 Y CB 0.746 39.130 38.460 -0.126 0.000 1.210 35 Y HN 0.515 nan 8.280 nan 0.000 0.528 36 P HA -0.050 nan 4.420 nan 0.000 0.262 36 P C -0.986 176.372 177.300 0.097 0.000 1.182 36 P CA 0.228 63.264 63.100 -0.107 0.000 0.761 36 P CB 0.400 31.951 31.700 -0.248 0.000 0.795 37 V N 4.050 123.996 119.914 0.054 0.000 2.498 37 V HA 0.071 4.191 4.120 0.001 0.000 0.279 37 V C 1.392 177.471 176.094 -0.025 0.000 1.048 37 V CA 0.413 62.688 62.300 -0.042 0.000 0.967 37 V CB 0.962 32.703 31.823 -0.136 0.000 0.988 37 V HN 0.628 nan 8.190 nan 0.000 0.473 38 T N 3.822 118.371 114.554 -0.008 0.000 2.818 38 T HA 0.023 4.373 4.350 0.001 0.000 0.246 38 T C 0.554 175.236 174.700 -0.029 0.000 1.036 38 T CA 0.933 63.031 62.100 -0.003 0.000 1.160 38 T CB 0.196 69.084 68.868 0.034 0.000 0.869 38 T HN 0.583 nan 8.240 nan 0.000 0.419 39 V N 2.208 122.094 119.914 -0.046 0.000 2.318 39 V HA 0.349 4.469 4.120 0.001 0.000 0.271 39 V C -1.704 174.343 176.094 -0.079 0.000 1.030 39 V CA -1.992 60.276 62.300 -0.053 0.000 0.844 39 V CB 0.958 32.755 31.823 -0.044 0.000 1.015 39 V HN 0.167 nan 8.190 nan 0.000 0.460 40 P HA -0.149 nan 4.420 nan 0.000 0.216 40 P C 1.510 178.770 177.300 -0.067 0.000 1.153 40 P CA 1.449 64.508 63.100 -0.068 0.000 0.848 40 P CB 0.276 31.950 31.700 -0.045 0.000 0.787 41 I N -3.774 116.763 120.570 -0.055 0.000 2.546 41 I HA -0.080 4.091 4.170 0.001 0.000 0.255 41 I C 2.375 178.452 176.117 -0.068 0.000 1.163 41 I CA 1.414 62.684 61.300 -0.050 0.000 1.457 41 I CB -1.227 36.752 38.000 -0.036 0.000 1.092 41 I HN -0.216 nan 8.210 nan 0.000 0.434 42 L N 0.454 121.626 121.223 -0.084 0.000 2.354 42 L HA 0.417 4.757 4.340 0.001 0.000 0.212 42 L C 1.819 178.597 176.870 -0.154 0.000 1.091 42 L CA 0.586 55.363 54.840 -0.105 0.000 0.828 42 L CB -0.733 41.272 42.059 -0.090 0.000 0.973 42 L HN 0.577 nan 8.230 nan 0.000 0.461 43 G N 0.364 109.053 108.800 -0.185 0.000 2.556 43 G HA2 -0.344 3.617 3.960 0.001 0.000 0.283 43 G HA3 -0.344 3.617 3.960 0.001 0.000 0.283 43 G C 0.364 175.054 174.900 -0.351 0.000 1.177 43 G CA 0.351 45.260 45.100 -0.318 0.000 0.978 43 G HN 0.355 nan 8.290 nan 0.000 0.554 44 H N 0.126 119.150 119.070 -0.077 0.000 2.520 44 H HA 0.325 4.882 4.556 0.001 0.000 0.284 44 H C 2.379 177.532 175.328 -0.293 0.000 1.037 44 H CA 0.414 56.377 56.048 -0.141 0.000 1.168 44 H CB 0.166 29.910 29.762 -0.030 0.000 1.497 44 H HN 0.414 nan 8.280 nan 0.000 0.547 45 I N 0.527 120.998 120.570 -0.166 0.000 2.361 45 I HA -0.236 3.934 4.170 0.001 0.000 0.251 45 I C 1.760 177.806 176.117 -0.118 0.000 1.133 45 I CA 1.032 62.218 61.300 -0.189 0.000 1.413 45 I CB 0.111 37.978 38.000 -0.221 0.000 1.073 45 I HN 0.097 nan 8.210 nan 0.000 0.424 46 I N 0.254 120.752 120.570 -0.120 0.000 2.233 46 I HA -0.289 3.881 4.170 0.001 0.000 0.243 46 I C 2.436 178.475 176.117 -0.129 0.000 1.093 46 I CA 1.160 62.400 61.300 -0.099 0.000 1.380 46 I CB -0.310 37.645 38.000 -0.075 0.000 1.067 46 I HN 0.204 nan 8.210 nan 0.000 0.413 47 Q N 0.126 119.808 119.800 -0.195 0.000 2.124 47 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 47 Q C 2.052 177.784 176.000 -0.445 0.000 0.977 47 Q CA 1.776 57.412 55.803 -0.278 0.000 0.850 47 Q CB -0.449 28.126 28.738 -0.271 0.000 0.901 47 Q HN 0.454 nan 8.270 nan 0.000 0.429 48 F N 0.618 120.076 119.950 -0.820 0.000 2.134 48 F HA -0.107 4.420 4.527 0.001 0.000 0.299 48 F C 2.018 177.660 175.800 -0.264 0.000 1.097 48 F CA 1.694 59.343 58.000 -0.585 0.000 1.264 48 F CB -0.529 38.163 39.000 -0.514 0.000 1.001 48 F HN 0.102 nan 8.300 nan 0.000 0.479 49 G N 0.084 108.840 108.800 -0.074 0.000 2.418 49 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 49 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 49 G C 1.736 176.597 174.900 -0.065 0.000 1.158 49 G CA 0.771 45.839 45.100 -0.053 0.000 0.771 49 G HN 0.313 nan 8.290 nan 0.000 0.545 50 K N 0.238 120.591 120.400 -0.078 0.000 2.002 50 K HA -0.031 4.289 4.320 0.001 0.000 0.209 50 K C 0.789 177.377 176.600 -0.021 0.000 1.048 50 K CA 1.393 57.671 56.287 -0.015 0.000 0.930 50 K CB -0.092 32.392 32.500 -0.027 0.000 0.714 50 K HN 0.422 nan 8.250 nan 0.000 0.438 51 S N -0.510 115.108 115.700 -0.136 0.000 2.423 51 S HA 0.234 4.704 4.470 0.001 0.000 0.213 51 S C -2.370 172.007 174.600 -0.373 0.000 1.131 51 S CA -1.261 56.819 58.200 -0.201 0.000 1.155 51 S CB 1.640 64.788 63.200 -0.086 0.000 1.202 51 S HN -0.157 nan 8.310 nan 0.000 0.441 52 P HA -0.133 nan 4.420 nan 0.000 0.215 52 P C 1.602 178.585 177.300 -0.528 0.000 1.153 52 P CA 0.567 63.087 63.100 -0.966 0.000 0.853 52 P CB 0.128 31.095 31.700 -1.222 0.000 0.788 53 L N 0.377 121.281 121.223 -0.531 0.000 2.005 53 L HA 0.047 4.388 4.340 0.001 0.000 0.207 53 L C 2.611 179.358 176.870 -0.204 0.000 1.072 53 L CA 2.442 57.078 54.840 -0.340 0.000 0.744 53 L CB -1.809 40.018 42.059 -0.387 0.000 0.895 53 L HN -0.032 nan 8.230 nan 0.000 0.433 54 G N -1.152 107.547 108.800 -0.169 0.000 2.440 54 G HA2 -0.374 3.587 3.960 0.001 0.000 0.218 54 G HA3 -0.374 3.587 3.960 0.001 0.000 0.218 54 G C 1.600 176.460 174.900 -0.066 0.000 1.154 54 G CA 1.008 46.052 45.100 -0.093 0.000 0.767 54 G HN 0.465 nan 8.290 nan 0.000 0.552 55 F N 0.973 120.804 119.950 -0.199 0.000 2.113 55 F HA 0.075 4.602 4.527 0.001 0.000 0.297 55 F C 2.746 178.416 175.800 -0.217 0.000 1.103 55 F CA 1.601 59.485 58.000 -0.193 0.000 1.248 55 F CB -0.129 38.778 39.000 -0.155 0.000 0.999 55 F HN 0.069 nan 8.300 nan 0.000 0.475 56 M N -0.213 119.287 119.600 -0.167 0.000 2.175 56 M HA -0.208 4.272 4.480 0.001 0.000 0.264 56 M C 2.206 178.339 176.300 -0.278 0.000 1.063 56 M CA 1.542 56.732 55.300 -0.185 0.000 1.119 56 M CB -0.512 32.169 32.600 0.136 0.000 1.377 56 M HN 0.229 nan 8.290 nan 0.000 0.415 57 Q N -0.074 119.608 119.800 -0.197 0.000 2.096 57 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 57 Q C 1.920 177.766 176.000 -0.257 0.000 0.982 57 Q CA 1.719 57.420 55.803 -0.171 0.000 0.850 57 Q CB -0.219 28.458 28.738 -0.102 0.000 0.901 57 Q HN 0.436 nan 8.270 nan 0.000 0.422 58 E N 0.479 120.489 120.200 -0.317 0.000 2.072 58 E HA -0.147 4.203 4.350 0.001 0.000 0.191 58 E C 1.917 178.227 176.600 -0.483 0.000 0.985 58 E CA 1.399 57.610 56.400 -0.315 0.000 0.801 58 E CB -0.350 29.211 29.700 -0.232 0.000 0.750 58 E HN 0.316 nan 8.360 nan 0.000 0.452 59 C N 0.898 119.655 119.300 -0.906 0.000 2.398 59 C HA -0.146 4.315 4.460 0.001 0.000 0.276 59 C C 2.625 177.064 174.990 -0.917 0.000 1.222 59 C CA 1.404 59.719 59.018 -1.173 0.000 1.746 59 C CB -0.918 25.740 27.740 -1.803 0.000 2.039 59 C HN 0.539 nan 8.230 nan 0.000 0.470 60 K N 0.532 120.420 120.400 -0.852 0.000 2.025 60 K HA -0.160 4.160 4.320 0.001 0.000 0.207 60 K C 2.488 178.938 176.600 -0.251 0.000 1.049 60 K CA 1.183 57.166 56.287 -0.506 0.000 0.933 60 K CB -0.324 32.046 32.500 -0.217 0.000 0.714 60 K HN 0.385 nan 8.250 nan 0.000 0.438 61 R N 0.728 121.104 120.500 -0.206 0.000 2.073 61 R HA -0.176 4.164 4.340 0.001 0.000 0.234 61 R C 2.368 178.610 176.300 -0.097 0.000 1.134 61 R CA 1.905 57.935 56.100 -0.115 0.000 0.952 61 R CB -0.181 30.063 30.300 -0.094 0.000 0.850 61 R HN 0.360 nan 8.270 nan 0.000 0.433 62 Q N 0.070 119.802 119.800 -0.113 0.000 2.119 62 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 62 Q C 1.864 177.836 176.000 -0.047 0.000 0.972 62 Q CA 1.064 56.836 55.803 -0.051 0.000 0.847 62 Q CB 0.171 28.922 28.738 0.021 0.000 0.903 62 Q HN 0.404 nan 8.270 nan 0.000 0.433 63 L N 0.115 121.287 121.223 -0.085 0.000 2.592 63 L HA 0.091 4.431 4.340 0.001 0.000 0.227 63 L C 0.076 176.933 176.870 -0.022 0.000 1.127 63 L CA 0.094 54.904 54.840 -0.050 0.000 0.884 63 L CB 0.159 42.175 42.059 -0.070 0.000 1.065 63 L HN 0.105 nan 8.230 nan 0.000 0.457 64 K N 0.573 120.953 120.400 -0.034 0.000 3.071 64 K HA -0.198 4.122 4.320 0.001 0.000 0.262 64 K C 0.036 176.661 176.600 0.042 0.000 0.977 64 K CA 0.458 56.746 56.287 0.001 0.000 0.721 64 K CB -1.344 31.164 32.500 0.013 0.000 1.293 64 K HN 0.242 nan 8.250 nan 0.000 0.475 65 S N -1.823 113.903 115.700 0.044 0.000 2.543 65 S HA 0.536 5.007 4.470 0.001 0.000 0.271 65 S C 1.033 175.743 174.600 0.184 0.000 1.148 65 S CA -0.203 58.078 58.200 0.135 0.000 0.914 65 S CB 1.814 65.117 63.200 0.171 0.000 1.096 65 S HN 0.313 nan 8.310 nan 0.000 0.471 66 G N 2.859 111.786 108.800 0.212 0.000 2.484 66 G HA2 0.159 4.120 3.960 0.001 0.000 0.218 66 G HA3 0.159 4.120 3.960 0.001 0.000 0.218 66 G C 0.242 175.319 174.900 0.296 0.000 1.130 66 G CA 0.450 45.700 45.100 0.251 0.000 0.784 66 G HN 0.636 nan 8.290 nan 0.000 0.543 67 I N 1.126 121.852 120.570 0.259 0.000 2.330 67 I HA 0.528 4.698 4.170 0.001 0.000 0.289 67 I C -0.771 175.394 176.117 0.079 0.000 1.001 67 I CA -0.944 60.420 61.300 0.107 0.000 1.193 67 I CB 1.208 39.309 38.000 0.169 0.000 1.345 67 I HN 0.156 nan 8.210 nan 0.000 0.461 68 F N 2.213 122.095 119.950 -0.114 0.000 2.719 68 F HA 0.652 5.179 4.527 0.000 0.000 0.309 68 F C -1.114 174.632 175.800 -0.091 0.000 1.138 68 F CA -0.810 57.111 58.000 -0.132 0.000 0.943 68 F CB 1.293 40.231 39.000 -0.104 0.000 1.304 68 F HN 0.064 nan 8.300 nan 0.000 0.445 69 T N 3.956 118.584 114.554 0.124 0.000 2.786 69 T HA 0.656 5.006 4.350 0.001 0.000 0.283 69 T C 0.044 174.871 174.700 0.213 0.000 0.992 69 T CA -0.510 61.628 62.100 0.063 0.000 0.954 69 T CB 0.923 69.812 68.868 0.036 0.000 0.934 69 T HN 0.762 nan 8.240 nan 0.000 0.440 70 I N 0.935 121.616 120.570 0.184 0.000 3.501 70 I HA 0.724 4.894 4.170 0.001 0.000 0.297 70 I C -0.265 176.031 176.117 0.299 0.000 1.199 70 I CA -1.041 60.461 61.300 0.335 0.000 0.987 70 I CB 1.442 39.620 38.000 0.297 0.000 1.365 70 I HN 0.374 nan 8.210 nan 0.000 0.574 71 N N 1.909 120.875 118.700 0.444 0.000 2.371 71 N HA 0.394 5.134 4.740 0.001 0.000 0.291 71 N C -1.811 173.647 175.510 -0.088 0.000 1.053 71 N CA -0.434 52.659 53.050 0.073 0.000 0.870 71 N CB 2.235 40.704 38.487 -0.030 0.000 1.503 71 N HN 0.555 nan 8.380 nan 0.000 0.485 72 I N 4.057 124.506 120.570 -0.200 0.000 2.420 72 I HA 0.215 4.385 4.170 0.001 0.000 0.282 72 I C 0.701 176.643 176.117 -0.291 0.000 1.019 72 I CA -0.557 60.487 61.300 -0.426 0.000 1.130 72 I CB 1.072 38.462 38.000 -1.017 0.000 1.262 72 I HN 0.386 nan 8.210 nan 0.000 0.454 73 V N 6.386 126.178 119.914 -0.203 0.000 5.325 73 V HA -0.287 3.834 4.120 0.001 0.000 0.291 73 V C 1.511 177.582 176.094 -0.040 0.000 0.541 73 V CA 1.348 63.589 62.300 -0.098 0.000 0.687 73 V CB -2.071 29.720 31.823 -0.054 0.000 0.491 73 V HN 1.268 nan 8.190 nan 0.000 1.145 74 G N -1.404 107.363 108.800 -0.055 0.000 2.199 74 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 74 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 74 G C 0.063 174.969 174.900 0.011 0.000 0.982 74 G CA 0.419 45.506 45.100 -0.021 0.000 0.632 74 G HN 0.677 nan 8.290 nan 0.000 0.529 75 K N 0.651 121.073 120.400 0.038 0.000 2.164 75 K HA 0.560 4.880 4.320 0.001 0.000 0.258 75 K C 0.375 177.017 176.600 0.070 0.000 0.951 75 K CA -0.873 55.468 56.287 0.090 0.000 0.844 75 K CB 1.412 34.042 32.500 0.216 0.000 1.099 75 K HN 0.315 nan 8.250 nan 0.000 0.435 76 R N 0.937 121.475 120.500 0.063 0.000 2.347 76 R HA 0.273 4.614 4.340 0.001 0.000 0.304 76 R C -0.387 175.948 176.300 0.057 0.000 1.072 76 R CA -0.333 55.798 56.100 0.052 0.000 0.980 76 R CB 0.597 30.920 30.300 0.039 0.000 0.986 76 R HN 0.197 nan 8.270 nan 0.000 0.448 77 V N 3.350 123.285 119.914 0.034 0.000 2.376 77 V HA 0.172 4.292 4.120 0.001 0.000 0.287 77 V C -0.117 175.940 176.094 -0.062 0.000 1.015 77 V CA -0.683 61.618 62.300 0.003 0.000 0.834 77 V CB 1.845 33.651 31.823 -0.028 0.000 1.001 77 V HN 0.756 nan 8.190 nan 0.000 0.428 78 T N 6.706 121.215 114.554 -0.077 0.000 2.728 78 T HA 0.552 4.902 4.350 0.001 0.000 0.296 78 T C 0.037 174.591 174.700 -0.244 0.000 0.940 78 T CA 0.029 62.036 62.100 -0.155 0.000 1.013 78 T CB 0.413 69.228 68.868 -0.089 0.000 0.912 78 T HN 0.373 nan 8.240 nan 0.000 0.484 79 I N 3.451 123.734 120.570 -0.479 0.000 2.342 79 I HA 0.225 4.395 4.170 0.001 0.000 0.291 79 I C 0.105 175.952 176.117 -0.450 0.000 1.010 79 I CA -0.804 60.162 61.300 -0.557 0.000 1.308 79 I CB 1.453 38.929 38.000 -0.873 0.000 1.400 79 I HN 0.288 nan 8.210 nan 0.000 0.488 80 V N 6.484 126.237 119.914 -0.268 0.000 2.267 80 V HA 0.184 4.304 4.120 0.001 0.000 0.254 80 V C 1.160 177.222 176.094 -0.053 0.000 1.144 80 V CA -0.064 62.168 62.300 -0.113 0.000 0.992 80 V CB 0.362 32.163 31.823 -0.038 0.000 1.199 80 V HN 1.019 nan 8.190 nan 0.000 0.493 81 G N 2.287 111.069 108.800 -0.030 0.000 3.434 81 G HA2 0.101 4.062 3.960 0.001 0.000 0.258 81 G HA3 0.101 4.062 3.960 0.001 0.000 0.258 81 G C 0.060 175.034 174.900 0.124 0.000 1.128 81 G CA -0.126 45.022 45.100 0.080 0.000 0.792 81 G HN 0.594 nan 8.290 nan 0.000 0.539 82 D N 0.243 120.698 120.400 0.092 0.000 2.414 82 D HA 0.357 4.998 4.640 0.001 0.000 0.232 82 D C -1.646 174.591 176.300 -0.105 0.000 1.070 82 D CA -2.364 51.675 54.000 0.064 0.000 0.839 82 D CB 2.393 43.266 40.800 0.122 0.000 1.079 82 D HN -0.120 nan 8.370 nan 0.000 0.521 83 P HA -0.129 nan 4.420 nan 0.000 0.219 83 P C 0.991 177.919 177.300 -0.620 0.000 1.146 83 P CA 0.940 63.559 63.100 -0.802 0.000 0.808 83 P CB 0.085 31.515 31.700 -0.450 0.000 0.779 84 H N -0.524 118.443 119.070 -0.171 0.000 2.489 84 H HA -0.034 4.522 4.556 0.000 0.000 0.293 84 H C 0.936 176.256 175.328 -0.014 0.000 1.066 84 H CA 1.016 57.024 56.048 -0.065 0.000 1.305 84 H CB -0.032 29.714 29.762 -0.027 0.000 1.386 84 H HN 0.276 nan 8.280 nan 0.000 0.551 85 E N -0.362 119.881 120.200 0.071 0.000 2.548 85 E HA 0.037 4.387 4.350 0.001 0.000 0.206 85 E C 1.241 177.974 176.600 0.222 0.000 1.005 85 E CA -0.132 56.349 56.400 0.136 0.000 0.951 85 E CB 0.006 29.786 29.700 0.133 0.000 1.035 85 E HN 0.661 nan 8.360 nan 0.000 0.470 86 H N 1.008 120.193 119.070 0.192 0.000 2.353 86 H HA -0.151 4.406 4.556 0.000 0.000 0.298 86 H C 2.368 177.939 175.328 0.405 0.000 1.103 86 H CA 1.694 57.934 56.048 0.320 0.000 1.293 86 H CB 0.323 30.321 29.762 0.393 0.000 1.372 86 H HN 0.153 nan 8.280 nan 0.000 0.501 87 S N 0.864 116.817 115.700 0.423 0.000 2.419 87 S HA -0.137 4.334 4.470 0.001 0.000 0.235 87 S C 1.893 176.643 174.600 0.251 0.000 1.019 87 S CA 0.731 59.131 58.200 0.333 0.000 0.982 87 S CB -0.033 63.298 63.200 0.219 0.000 0.789 87 S HN 0.306 nan 8.310 nan 0.000 0.490 88 R N -0.201 120.427 120.500 0.213 0.000 2.280 88 R HA 0.220 4.560 4.340 0.001 0.000 0.207 88 R C 1.598 177.968 176.300 0.116 0.000 1.043 88 R CA 0.655 56.840 56.100 0.142 0.000 1.006 88 R CB -0.961 29.416 30.300 0.128 0.000 0.885 88 R HN 0.677 nan 8.270 nan 0.000 0.467 89 F N -0.630 119.294 119.950 -0.043 0.000 2.383 89 F HA 0.131 4.658 4.527 0.000 0.000 0.287 89 F C 1.530 177.186 175.800 -0.239 0.000 1.069 89 F CA 0.521 58.381 58.000 -0.234 0.000 1.402 89 F CB -0.057 38.660 39.000 -0.472 0.000 1.116 89 F HN -0.210 nan 8.300 nan 0.000 0.549 90 F N 0.304 120.386 119.950 0.221 0.000 2.416 90 F HA 0.034 4.562 4.527 0.001 0.000 0.296 90 F C 1.896 177.711 175.800 0.024 0.000 1.099 90 F CA 0.776 58.852 58.000 0.127 0.000 1.427 90 F CB -0.186 38.947 39.000 0.222 0.000 1.079 90 F HN -0.061 nan 8.300 nan 0.000 0.536 91 L N -0.850 120.485 121.223 0.186 0.000 2.354 91 L HA 0.117 4.458 4.340 0.001 0.000 0.212 91 L C -1.503 175.381 176.870 0.024 0.000 1.091 91 L CA -0.254 54.647 54.840 0.102 0.000 0.828 91 L CB -1.422 40.701 42.059 0.106 0.000 0.973 91 L HN -0.061 nan 8.230 nan 0.000 0.461 92 P HA 0.010 nan 4.420 nan 0.000 0.269 92 P C -0.370 176.886 177.300 -0.074 0.000 1.209 92 P CA -0.117 62.956 63.100 -0.045 0.000 0.776 92 P CB 0.373 32.035 31.700 -0.063 0.000 0.876 93 R N 2.319 122.776 120.500 -0.072 0.000 2.801 93 R HA 0.176 4.516 4.340 0.001 0.000 0.273 93 R C 0.757 176.960 176.300 -0.162 0.000 1.080 93 R CA -0.327 55.712 56.100 -0.102 0.000 1.197 93 R CB 0.070 30.324 30.300 -0.078 0.000 1.109 93 R HN 0.315 nan 8.270 nan 0.000 0.535 94 N N 1.030 119.571 118.700 -0.265 0.000 2.149 94 N HA -0.176 4.564 4.740 0.001 0.000 0.188 94 N C 1.000 176.213 175.510 -0.495 0.000 1.019 94 N CA 1.666 54.403 53.050 -0.522 0.000 0.857 94 N CB -0.164 37.662 38.487 -1.102 0.000 0.997 94 N HN 0.583 nan 8.380 nan 0.000 0.426 95 E N -0.059 119.973 120.200 -0.280 0.000 2.409 95 E HA -0.012 4.339 4.350 0.001 0.000 0.198 95 E C 1.679 178.271 176.600 -0.012 0.000 1.024 95 E CA 0.157 56.542 56.400 -0.024 0.000 0.861 95 E CB 0.180 29.916 29.700 0.060 0.000 0.788 95 E HN 0.143 nan 8.360 nan 0.000 0.521 96 V N -0.600 119.276 119.914 -0.063 0.000 2.721 96 V HA 0.134 4.254 4.120 0.001 0.000 0.236 96 V C 0.552 176.609 176.094 -0.062 0.000 1.116 96 V CA 0.327 62.602 62.300 -0.041 0.000 1.148 96 V CB 0.268 32.065 31.823 -0.043 0.000 0.886 96 V HN 0.084 nan 8.190 nan 0.000 0.490 97 L N 1.362 122.518 121.223 -0.112 0.000 2.313 97 L HA 0.466 4.807 4.340 0.001 0.000 0.273 97 L C -0.137 176.640 176.870 -0.155 0.000 1.028 97 L CA 0.120 54.871 54.840 -0.149 0.000 0.871 97 L CB 1.404 43.316 42.059 -0.245 0.000 1.242 97 L HN 0.147 nan 8.230 nan 0.000 0.434 98 S N 4.326 119.973 115.700 -0.089 0.000 2.525 98 S HA 0.445 4.915 4.470 0.001 0.000 0.278 98 S C -1.453 173.144 174.600 -0.004 0.000 1.234 98 S CA -1.306 56.875 58.200 -0.032 0.000 1.058 98 S CB 1.235 64.514 63.200 0.132 0.000 0.983 98 S HN 0.423 nan 8.310 nan 0.000 0.495 99 P HA 0.082 nan 4.420 nan 0.000 0.251 99 P C 1.126 178.524 177.300 0.164 0.000 1.223 99 P CA 0.051 63.161 63.100 0.018 0.000 0.796 99 P CB 0.200 31.811 31.700 -0.147 0.000 1.068 100 R N 1.412 122.064 120.500 0.254 0.000 2.070 100 R HA -0.158 4.183 4.340 0.001 0.000 0.232 100 R C 1.982 178.377 176.300 0.159 0.000 1.138 100 R CA 1.943 58.203 56.100 0.266 0.000 0.936 100 R CB -0.416 30.030 30.300 0.244 0.000 0.839 100 R HN -0.032 nan 8.270 nan 0.000 0.429 101 E N 0.119 120.369 120.200 0.085 0.000 2.118 101 E HA -0.173 4.178 4.350 0.001 0.000 0.195 101 E C 1.871 178.452 176.600 -0.033 0.000 0.992 101 E CA 1.594 58.004 56.400 0.016 0.000 0.804 101 E CB -0.237 29.451 29.700 -0.021 0.000 0.741 101 E HN 0.458 nan 8.360 nan 0.000 0.458 102 V N -2.010 117.859 119.914 -0.075 0.000 2.970 102 V HA -0.114 4.006 4.120 0.001 0.000 0.260 102 V C 1.287 177.280 176.094 -0.168 0.000 1.100 102 V CA 1.247 63.435 62.300 -0.187 0.000 1.122 102 V CB -0.698 30.962 31.823 -0.272 0.000 0.721 102 V HN 0.235 nan 8.190 nan 0.000 0.483 103 Y N 1.482 121.762 120.300 -0.032 0.000 2.485 103 Y HA 0.200 4.750 4.550 0.000 0.000 0.260 103 Y C 2.616 178.456 175.900 -0.100 0.000 1.173 103 Y CA 0.415 58.458 58.100 -0.096 0.000 1.252 103 Y CB 0.309 38.633 38.460 -0.228 0.000 1.123 103 Y HN 0.412 nan 8.280 nan 0.000 0.524 104 S N 0.231 116.006 115.700 0.125 0.000 2.400 104 S HA -0.281 4.189 4.470 0.001 0.000 0.232 104 S C 1.758 176.373 174.600 0.025 0.000 1.025 104 S CA 1.401 59.646 58.200 0.076 0.000 0.993 104 S CB -1.288 61.951 63.200 0.066 0.000 0.808 104 S HN 0.623 nan 8.310 nan 0.000 0.478 105 F N 0.342 120.256 119.950 -0.059 0.000 2.604 105 F HA 0.377 4.904 4.527 0.000 0.000 0.298 105 F C 1.895 177.612 175.800 -0.138 0.000 1.131 105 F CA 0.216 58.166 58.000 -0.083 0.000 1.457 105 F CB -0.529 38.420 39.000 -0.084 0.000 1.095 105 F HN 0.107 nan 8.300 nan 0.000 0.574 106 M N 0.196 119.219 119.600 -0.962 0.000 2.495 106 M HA 0.058 4.538 4.480 0.001 0.000 0.237 106 M C 1.619 177.503 176.300 -0.694 0.000 1.131 106 M CA -0.114 54.556 55.300 -1.050 0.000 1.032 106 M CB 0.245 31.940 32.600 -1.509 0.000 1.513 106 M HN 0.125 nan 8.290 nan 0.000 0.488 107 V N 1.311 121.047 119.914 -0.296 0.000 2.317 107 V HA -0.210 3.910 4.120 0.001 0.000 0.251 107 V C -0.688 175.356 176.094 -0.084 0.000 1.065 107 V CA 2.000 64.241 62.300 -0.097 0.000 1.049 107 V CB -1.784 30.037 31.823 -0.002 0.000 0.651 107 V HN 0.338 nan 8.190 nan 0.000 0.450 108 P HA -0.060 nan 4.420 nan 0.000 0.222 108 P C 1.671 178.933 177.300 -0.063 0.000 1.147 108 P CA 1.004 64.077 63.100 -0.043 0.000 0.790 108 P CB 0.124 31.803 31.700 -0.036 0.000 0.780 109 V N -2.119 117.670 119.914 -0.210 0.000 2.521 109 V HA -0.001 4.119 4.120 0.001 0.000 0.239 109 V C 1.943 178.005 176.094 -0.053 0.000 1.053 109 V CA 0.974 63.150 62.300 -0.207 0.000 1.073 109 V CB -0.809 30.693 31.823 -0.534 0.000 0.746 109 V HN 0.005 nan 8.190 nan 0.000 0.476 110 F N 0.874 120.739 119.950 -0.142 0.000 2.186 110 F HA 0.316 4.843 4.527 0.001 0.000 0.299 110 F C 1.362 177.082 175.800 -0.133 0.000 1.090 110 F CA 0.756 58.682 58.000 -0.123 0.000 1.307 110 F CB -0.040 38.890 39.000 -0.117 0.000 1.019 110 F HN 0.399 nan 8.300 nan 0.000 0.489 111 G N 0.918 109.783 108.800 0.109 0.000 2.576 111 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 111 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 111 G C -0.961 174.054 174.900 0.192 0.000 1.242 111 G CA -1.186 43.982 45.100 0.114 0.000 0.819 111 G HN 0.070 nan 8.290 nan 0.000 0.655 112 E N 0.259 120.623 120.200 0.274 0.000 2.465 112 E HA 0.360 4.711 4.350 0.001 0.000 0.260 112 E C 1.419 178.150 176.600 0.218 0.000 0.980 112 E CA 1.192 57.705 56.400 0.188 0.000 0.927 112 E CB 0.705 30.472 29.700 0.112 0.000 0.934 112 E HN 2.277 nan 8.360 nan 0.000 0.459 113 G N 1.839 110.711 108.800 0.120 0.000 2.155 113 G HA2 -0.276 3.684 3.960 0.001 0.000 0.257 113 G HA3 -0.276 3.684 3.960 0.001 0.000 0.257 113 G C 0.160 175.104 174.900 0.074 0.000 0.983 113 G CA 0.322 45.473 45.100 0.084 0.000 0.676 113 G HN 0.372 nan 8.290 nan 0.000 0.528 114 V N -0.412 119.544 119.914 0.070 0.000 2.667 114 V HA 0.843 4.963 4.120 0.001 0.000 0.308 114 V C 1.362 177.410 176.094 -0.076 0.000 1.048 114 V CA 0.377 62.672 62.300 -0.008 0.000 0.928 114 V CB 0.959 32.744 31.823 -0.064 0.000 1.004 114 V HN 2.158 nan 8.190 nan 0.000 0.444 115 A N 3.510 126.208 122.820 -0.204 0.000 5.295 115 A HA -0.317 4.003 4.320 0.001 0.000 0.313 115 A C 1.079 178.432 177.584 -0.385 0.000 1.912 115 A CA 2.118 53.872 52.037 -0.473 0.000 0.714 115 A CB -2.010 16.486 19.000 -0.839 0.000 1.319 115 A HN 1.038 nan 8.150 nan 0.000 0.375 116 Y N 0.084 120.366 120.300 -0.029 0.000 2.483 116 Y HA 0.145 4.696 4.550 0.000 0.000 0.291 116 Y C 2.766 178.721 175.900 0.091 0.000 1.143 116 Y CA 1.480 59.617 58.100 0.061 0.000 1.289 116 Y CB -0.417 38.081 38.460 0.064 0.000 0.983 116 Y HN 0.748 nan 8.280 nan 0.000 0.556 117 A N 0.232 123.153 122.820 0.169 0.000 2.169 117 A HA 0.398 4.718 4.320 0.001 0.000 0.212 117 A C 1.483 179.086 177.584 0.032 0.000 1.153 117 A CA 0.437 52.541 52.037 0.111 0.000 0.756 117 A CB -0.627 18.441 19.000 0.113 0.000 0.813 117 A HN 0.244 nan 8.150 nan 0.000 0.471 118 A N 0.565 123.387 122.820 0.003 0.000 2.287 118 A HA 0.593 4.913 4.320 0.001 0.000 0.273 118 A C -2.450 175.079 177.584 -0.092 0.000 1.091 118 A CA -1.623 50.388 52.037 -0.043 0.000 0.817 118 A CB -0.299 18.670 19.000 -0.052 0.000 1.069 118 A HN 0.184 nan 8.150 nan 0.000 0.492 119 P HA -0.030 nan 4.420 nan 0.000 0.266 119 P C -0.030 177.199 177.300 -0.118 0.000 1.186 119 P CA 0.575 63.550 63.100 -0.209 0.000 0.767 119 P CB 0.034 31.649 31.700 -0.143 0.000 0.820 120 Y N 2.923 123.226 120.300 0.005 0.000 2.165 120 Y HA -0.197 4.354 4.550 0.001 0.000 0.286 120 Y C -0.333 175.558 175.900 -0.015 0.000 1.155 120 Y CA 1.206 59.315 58.100 0.014 0.000 1.164 120 Y CB -2.231 36.248 38.460 0.032 0.000 0.978 120 Y HN 0.449 nan 8.280 nan 0.000 0.513 121 P HA -0.153 nan 4.420 nan 0.000 0.219 121 P C 1.230 178.531 177.300 0.001 0.000 1.150 121 P CA 1.527 64.654 63.100 0.046 0.000 0.814 121 P CB 0.032 31.744 31.700 0.022 0.000 0.787 122 R N 0.158 120.639 120.500 -0.033 0.000 2.062 122 R HA 0.001 4.341 4.340 0.001 0.000 0.229 122 R C 2.252 178.535 176.300 -0.027 0.000 1.128 122 R CA 1.472 57.521 56.100 -0.086 0.000 0.960 122 R CB -1.714 28.480 30.300 -0.176 0.000 0.855 122 R HN 0.042 nan 8.270 nan 0.000 0.432 123 M N 0.133 119.721 119.600 -0.018 0.000 2.103 123 M HA -0.312 4.168 4.480 0.001 0.000 0.255 123 M C 2.223 178.495 176.300 -0.046 0.000 1.074 123 M CA 2.503 57.783 55.300 -0.034 0.000 1.090 123 M CB -0.224 32.397 32.600 0.035 0.000 1.325 123 M HN 0.219 nan 8.290 nan 0.000 0.403 124 R N 0.217 120.706 120.500 -0.018 0.000 2.092 124 R HA -0.108 4.232 4.340 0.001 0.000 0.231 124 R C 1.836 178.063 176.300 -0.122 0.000 1.119 124 R CA 2.066 58.129 56.100 -0.061 0.000 0.970 124 R CB -0.302 29.970 30.300 -0.047 0.000 0.864 124 R HN 0.570 nan 8.270 nan 0.000 0.440 125 E N 0.035 120.166 120.200 -0.115 0.000 2.051 125 E HA -0.242 4.108 4.350 0.001 0.000 0.192 125 E C 2.119 178.510 176.600 -0.348 0.000 0.991 125 E CA 1.521 57.758 56.400 -0.272 0.000 0.799 125 E CB -0.060 29.630 29.700 -0.015 0.000 0.748 125 E HN 0.516 nan 8.360 nan 0.000 0.449 126 Q N 0.491 120.307 119.800 0.025 0.000 2.061 126 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 126 Q C 2.422 178.423 176.000 0.001 0.000 0.984 126 Q CA 1.217 57.105 55.803 0.140 0.000 0.846 126 Q CB -0.203 28.603 28.738 0.113 0.000 0.902 126 Q HN 0.277 nan 8.270 nan 0.000 0.421 127 L N 0.810 121.978 121.223 -0.092 0.000 2.042 127 L HA -0.227 4.113 4.340 0.001 0.000 0.210 127 L C 2.034 178.856 176.870 -0.080 0.000 1.076 127 L CA 0.855 55.639 54.840 -0.094 0.000 0.749 127 L CB -0.515 41.485 42.059 -0.098 0.000 0.893 127 L HN 0.245 nan 8.230 nan 0.000 0.432 128 N N -0.097 118.508 118.700 -0.158 0.000 2.149 128 N HA -0.180 4.560 4.740 0.001 0.000 0.188 128 N C 1.824 177.263 175.510 -0.119 0.000 1.019 128 N CA 1.509 54.448 53.050 -0.185 0.000 0.857 128 N CB -0.411 37.889 38.487 -0.312 0.000 0.997 128 N HN 0.300 nan 8.380 nan 0.000 0.426 129 F N 0.294 120.219 119.950 -0.042 0.000 2.146 129 F HA -0.118 4.409 4.527 0.000 0.000 0.298 129 F C 2.191 177.962 175.800 -0.047 0.000 1.096 129 F CA 0.102 58.066 58.000 -0.059 0.000 1.275 129 F CB -0.206 38.738 39.000 -0.093 0.000 1.008 129 F HN 0.024 nan 8.300 nan 0.000 0.480 130 L N 0.799 122.104 121.223 0.136 0.000 2.017 130 L HA -0.138 4.203 4.340 0.001 0.000 0.208 130 L C 2.462 179.362 176.870 0.050 0.000 1.073 130 L CA 1.944 56.825 54.840 0.068 0.000 0.745 130 L CB -1.143 40.933 42.059 0.028 0.000 0.894 130 L HN 0.048 nan 8.230 nan 0.000 0.432 131 A N -0.870 121.969 122.820 0.033 0.000 1.948 131 A HA -0.268 4.052 4.320 0.001 0.000 0.220 131 A C 2.188 179.786 177.584 0.023 0.000 1.177 131 A CA 2.007 54.059 52.037 0.026 0.000 0.636 131 A CB -0.700 18.302 19.000 0.003 0.000 0.815 131 A HN 0.645 nan 8.150 nan 0.000 0.449 132 E N -0.505 119.715 120.200 0.033 0.000 2.153 132 E HA -0.157 4.194 4.350 0.001 0.000 0.194 132 E C 1.577 178.190 176.600 0.021 0.000 0.988 132 E CA 0.920 57.336 56.400 0.027 0.000 0.811 132 E CB -0.077 29.662 29.700 0.065 0.000 0.746 132 E HN 0.504 nan 8.360 nan 0.000 0.466 133 E N 0.115 120.337 120.200 0.038 0.000 2.472 133 E HA -0.096 4.254 4.350 0.001 0.000 0.200 133 E C 1.359 177.987 176.600 0.047 0.000 1.046 133 E CA 0.641 57.064 56.400 0.038 0.000 0.871 133 E CB 0.152 29.875 29.700 0.040 0.000 0.806 133 E HN 0.343 nan 8.360 nan 0.000 0.533 134 L N 0.745 121.993 121.223 0.041 0.000 2.857 134 L HA 0.114 4.454 4.340 0.001 0.000 0.249 134 L C 0.762 177.685 176.870 0.088 0.000 1.172 134 L CA -0.214 54.687 54.840 0.103 0.000 0.980 134 L CB 0.134 42.250 42.059 0.094 0.000 1.299 134 L HN -0.082 nan 8.230 nan 0.000 0.535 135 T N -2.722 111.797 114.554 -0.058 0.000 2.900 135 T HA 0.074 4.424 4.350 0.001 0.000 0.307 135 T C 1.435 175.809 174.700 -0.544 0.000 1.065 135 T CA -0.372 61.597 62.100 -0.218 0.000 1.105 135 T CB 1.727 70.495 68.868 -0.167 0.000 0.979 135 T HN 0.128 nan 8.240 nan 0.000 0.544 136 I N 1.426 121.524 120.570 -0.787 0.000 2.399 136 I HA -0.201 3.970 4.170 0.001 0.000 0.254 136 I C 2.568 178.343 176.117 -0.570 0.000 1.146 136 I CA 1.658 62.279 61.300 -1.132 0.000 1.412 136 I CB -0.808 36.835 38.000 -0.595 0.000 1.076 136 I HN 0.928 nan 8.210 nan 0.000 0.432 137 A N 0.941 123.542 122.820 -0.366 0.000 1.958 137 A HA -0.290 4.031 4.320 0.001 0.000 0.221 137 A C 2.236 179.656 177.584 -0.274 0.000 1.178 137 A CA 2.061 53.935 52.037 -0.271 0.000 0.642 137 A CB -0.597 18.281 19.000 -0.203 0.000 0.816 137 A HN 0.507 nan 8.150 nan 0.000 0.453 138 K N -1.345 118.849 120.400 -0.344 0.000 2.362 138 K HA -0.052 4.268 4.320 0.001 0.000 0.200 138 K C 1.185 177.468 176.600 -0.529 0.000 1.046 138 K CA 0.894 56.858 56.287 -0.539 0.000 0.952 138 K CB -0.239 31.715 32.500 -0.910 0.000 0.753 138 K HN 0.499 nan 8.250 nan 0.000 0.466 139 F N 1.895 121.593 119.950 -0.420 0.000 2.502 139 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 139 F C 2.262 178.164 175.800 0.170 0.000 1.111 139 F CA 0.566 58.558 58.000 -0.014 0.000 1.445 139 F CB -0.461 38.712 39.000 0.289 0.000 1.081 139 F HN 0.017 nan 8.300 nan 0.000 0.558 140 Q N 0.019 119.889 119.800 0.117 0.000 2.124 140 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 140 Q C 1.830 177.890 176.000 0.100 0.000 0.977 140 Q CA 1.055 56.858 55.803 -0.001 0.000 0.850 140 Q CB -0.412 28.198 28.738 -0.213 0.000 0.901 140 Q HN 0.489 nan 8.270 nan 0.000 0.429 141 N N -0.595 118.165 118.700 0.099 0.000 2.395 141 N HA -0.016 4.724 4.740 0.001 0.000 0.175 141 N C 1.471 177.175 175.510 0.324 0.000 1.029 141 N CA 0.191 53.341 53.050 0.167 0.000 0.897 141 N CB 0.160 38.733 38.487 0.143 0.000 0.991 141 N HN 0.102 nan 8.380 nan 0.000 0.441 142 F N 1.560 121.589 119.950 0.131 0.000 2.186 142 F HA -0.058 4.469 4.527 0.000 0.000 0.299 142 F C 2.395 178.210 175.800 0.024 0.000 1.090 142 F CA 0.256 58.302 58.000 0.076 0.000 1.307 142 F CB -1.010 38.015 39.000 0.041 0.000 1.019 142 F HN -0.228 nan 8.300 nan 0.000 0.489 143 V N 1.983 122.052 119.914 0.259 0.000 2.233 143 V HA -0.243 3.877 4.120 0.001 0.000 0.247 143 V C -0.114 176.032 176.094 0.085 0.000 1.050 143 V CA 2.490 64.864 62.300 0.123 0.000 1.010 143 V CB -1.980 29.914 31.823 0.117 0.000 0.637 143 V HN 0.124 nan 8.190 nan 0.000 0.444 144 P HA -0.112 nan 4.420 nan 0.000 0.220 144 P C 1.518 178.865 177.300 0.079 0.000 1.148 144 P CA 1.995 65.136 63.100 0.069 0.000 0.803 144 P CB -0.072 31.659 31.700 0.051 0.000 0.782 145 A N 0.102 122.976 122.820 0.091 0.000 1.902 145 A HA -0.136 4.185 4.320 0.001 0.000 0.217 145 A C 2.334 179.939 177.584 0.034 0.000 1.181 145 A CA 1.318 53.400 52.037 0.075 0.000 0.623 145 A CB -1.493 17.552 19.000 0.075 0.000 0.818 145 A HN 0.114 nan 8.150 nan 0.000 0.443 146 I N -0.910 119.655 120.570 -0.008 0.000 2.202 146 I HA -0.275 3.895 4.170 0.001 0.000 0.242 146 I C 2.802 178.895 176.117 -0.040 0.000 1.091 146 I CA 1.729 62.983 61.300 -0.076 0.000 1.368 146 I CB -0.336 37.590 38.000 -0.124 0.000 1.058 146 I HN 0.472 nan 8.210 nan 0.000 0.410 147 Q N 0.004 119.809 119.800 0.009 0.000 2.170 147 Q HA -0.286 4.054 4.340 0.001 0.000 0.203 147 Q C 2.205 178.243 176.000 0.063 0.000 0.976 147 Q CA 1.554 57.373 55.803 0.027 0.000 0.858 147 Q CB -0.054 28.715 28.738 0.052 0.000 0.907 147 Q HN 0.498 nan 8.270 nan 0.000 0.433 148 H N 0.726 119.784 119.070 -0.019 0.000 2.319 148 H HA -0.113 4.443 4.556 0.000 0.000 0.299 148 H C 1.776 177.084 175.328 -0.033 0.000 1.092 148 H CA 1.955 57.993 56.048 -0.017 0.000 1.302 148 H CB 0.250 30.006 29.762 -0.010 0.000 1.373 148 H HN 0.260 nan 8.280 nan 0.000 0.497 149 E N -0.235 119.917 120.200 -0.080 0.000 2.077 149 E HA -0.110 4.240 4.350 0.001 0.000 0.193 149 E C 2.596 179.107 176.600 -0.147 0.000 0.989 149 E CA 1.106 57.416 56.400 -0.151 0.000 0.800 149 E CB -0.420 29.195 29.700 -0.141 0.000 0.746 149 E HN 0.343 nan 8.360 nan 0.000 0.452 150 V N 1.859 121.692 119.914 -0.135 0.000 2.343 150 V HA -0.239 3.881 4.120 0.001 0.000 0.247 150 V C 2.460 178.496 176.094 -0.096 0.000 1.051 150 V CA 1.603 63.815 62.300 -0.146 0.000 1.036 150 V CB -0.438 31.307 31.823 -0.130 0.000 0.654 150 V HN 0.181 nan 8.190 nan 0.000 0.451 151 R N 0.277 120.736 120.500 -0.069 0.000 2.081 151 R HA -0.129 4.211 4.340 0.001 0.000 0.235 151 R C 2.352 178.592 176.300 -0.100 0.000 1.131 151 R CA 1.259 57.333 56.100 -0.044 0.000 0.960 151 R CB -0.423 29.880 30.300 0.005 0.000 0.856 151 R HN 0.538 nan 8.270 nan 0.000 0.436 152 K N -0.197 120.095 120.400 -0.180 0.000 2.103 152 K HA -0.172 4.148 4.320 0.001 0.000 0.207 152 K C 1.961 178.474 176.600 -0.145 0.000 1.048 152 K CA 1.468 57.643 56.287 -0.188 0.000 0.930 152 K CB -0.286 32.062 32.500 -0.254 0.000 0.716 152 K HN 0.105 nan 8.250 nan 0.000 0.444 153 F N 1.475 121.253 119.950 -0.287 0.000 2.128 153 F HA -0.105 4.423 4.527 0.000 0.000 0.295 153 F C 2.174 177.708 175.800 -0.444 0.000 1.100 153 F CA 1.286 59.080 58.000 -0.344 0.000 1.260 153 F CB -0.073 38.685 39.000 -0.403 0.000 1.009 153 F HN -0.123 nan 8.300 nan 0.000 0.476 154 M N 0.246 119.645 119.600 -0.335 0.000 2.117 154 M HA -0.179 4.301 4.480 0.001 0.000 0.262 154 M C 2.468 178.629 176.300 -0.232 0.000 1.065 154 M CA 1.729 56.750 55.300 -0.465 0.000 1.114 154 M CB -0.777 31.710 32.600 -0.189 0.000 1.361 154 M HN 0.327 nan 8.290 nan 0.000 0.408 155 A N 0.175 122.913 122.820 -0.137 0.000 1.972 155 A HA -0.039 4.281 4.320 0.001 0.000 0.219 155 A C 2.279 179.790 177.584 -0.122 0.000 1.169 155 A CA 1.955 53.950 52.037 -0.070 0.000 0.635 155 A CB -0.736 18.232 19.000 -0.054 0.000 0.810 155 A HN 0.522 nan 8.150 nan 0.000 0.446 156 A N -0.970 121.709 122.820 -0.236 0.000 2.030 156 A HA 0.039 4.360 4.320 0.001 0.000 0.215 156 A C 1.717 179.133 177.584 -0.281 0.000 1.164 156 A CA 1.112 53.009 52.037 -0.234 0.000 0.697 156 A CB -0.114 18.739 19.000 -0.244 0.000 0.827 156 A HN 0.558 nan 8.150 nan 0.000 0.457 157 N N -2.336 116.088 118.700 -0.461 0.000 2.257 157 N HA 0.017 4.758 4.740 0.001 0.000 0.200 157 N C -0.512 174.992 175.510 -0.010 0.000 1.163 157 N CA 0.164 53.003 53.050 -0.352 0.000 0.891 157 N CB 0.375 38.414 38.487 -0.745 0.000 1.067 157 N HN 0.551 nan 8.380 nan 0.000 0.497 158 W N 2.902 123.934 121.300 -0.448 0.000 2.164 158 W HA 0.294 4.954 4.660 -0.000 0.000 0.370 158 W C 0.424 176.838 176.519 -0.174 0.000 0.747 158 W CA -1.191 55.733 57.345 -0.702 0.000 2.688 158 W CB -0.476 28.344 29.460 -1.067 0.000 1.826 158 W HN 0.062 nan 8.180 nan 0.000 0.721 159 D N -0.658 119.848 120.400 0.178 0.000 2.339 159 D HA 0.028 4.668 4.640 0.001 0.000 0.217 159 D C 0.428 176.843 176.300 0.193 0.000 1.050 159 D CA 0.303 54.395 54.000 0.154 0.000 0.856 159 D CB 0.596 41.434 40.800 0.064 0.000 0.922 159 D HN 0.072 nan 8.370 nan 0.000 0.518 160 K N -0.004 120.586 120.400 0.316 0.000 2.288 160 K HA 0.234 4.554 4.320 0.001 0.000 0.234 160 K C 0.640 177.388 176.600 0.248 0.000 1.037 160 K CA -0.716 55.709 56.287 0.231 0.000 0.914 160 K CB 1.530 34.133 32.500 0.172 0.000 1.197 160 K HN -0.322 nan 8.250 nan 0.000 0.471 161 D N 0.819 121.277 120.400 0.097 0.000 2.269 161 D HA -0.051 4.590 4.640 0.001 0.000 0.208 161 D C -0.323 175.950 176.300 -0.046 0.000 0.963 161 D CA 1.361 55.386 54.000 0.042 0.000 0.864 161 D CB 0.527 41.322 40.800 -0.008 0.000 0.936 161 D HN 0.307 nan 8.370 nan 0.000 0.505 162 E N -0.504 119.597 120.200 -0.165 0.000 2.356 162 E HA 0.603 4.954 4.350 0.001 0.000 0.275 162 E C -0.362 175.871 176.600 -0.612 0.000 0.904 162 E CA -0.593 55.575 56.400 -0.386 0.000 0.757 162 E CB 2.924 32.494 29.700 -0.216 0.000 1.232 162 E HN 0.083 nan 8.360 nan 0.000 0.442 163 G N 1.261 109.495 108.800 -0.943 0.000 2.442 163 G HA2 0.267 4.228 3.960 0.001 0.000 0.296 163 G HA3 0.267 4.228 3.960 0.001 0.000 0.296 163 G C -1.630 172.994 174.900 -0.461 0.000 1.564 163 G CA -0.697 44.000 45.100 -0.670 0.000 0.828 163 G HN 0.357 nan 8.290 nan 0.000 0.571 164 E N -0.083 120.033 120.200 -0.140 0.000 2.183 164 E HA 0.746 5.097 4.350 0.001 0.000 0.271 164 E C -0.340 176.279 176.600 0.031 0.000 0.919 164 E CA -0.930 55.428 56.400 -0.069 0.000 0.781 164 E CB 1.646 31.311 29.700 -0.059 0.000 1.140 164 E HN 0.702 nan 8.360 nan 0.000 0.402 165 I N 0.526 121.115 120.570 0.032 0.000 2.913 165 I HA 0.469 4.639 4.170 0.001 0.000 0.302 165 I C -0.995 175.147 176.117 0.042 0.000 1.246 165 I CA -1.191 60.157 61.300 0.081 0.000 1.010 165 I CB 2.057 40.137 38.000 0.133 0.000 1.259 165 I HN 0.311 nan 8.210 nan 0.000 0.434 166 N N 3.217 121.951 118.700 0.057 0.000 2.414 166 N HA 0.183 4.923 4.740 0.001 0.000 0.256 166 N C 0.195 175.720 175.510 0.025 0.000 1.029 166 N CA -0.324 52.734 53.050 0.013 0.000 0.948 166 N CB 1.771 40.257 38.487 -0.001 0.000 1.102 166 N HN 0.859 nan 8.380 nan 0.000 0.496 167 L N 5.503 126.706 121.223 -0.033 0.000 2.179 167 L HA 0.026 4.366 4.340 0.001 0.000 0.208 167 L C 1.914 178.738 176.870 -0.077 0.000 1.096 167 L CA 1.146 55.962 54.840 -0.041 0.000 0.779 167 L CB -0.534 41.442 42.059 -0.138 0.000 0.922 167 L HN 0.614 nan 8.230 nan 0.000 0.443 168 L N -0.111 121.037 121.223 -0.126 0.000 2.012 168 L HA -0.227 4.114 4.340 0.001 0.000 0.210 168 L C 2.367 179.179 176.870 -0.096 0.000 1.073 168 L CA 1.955 56.705 54.840 -0.150 0.000 0.748 168 L CB -0.610 41.327 42.059 -0.202 0.000 0.891 168 L HN 0.396 nan 8.230 nan 0.000 0.431 169 E N -0.768 119.402 120.200 -0.051 0.000 2.077 169 E HA -0.222 4.128 4.350 0.001 0.000 0.193 169 E C 1.777 178.373 176.600 -0.008 0.000 0.989 169 E CA 1.373 57.765 56.400 -0.014 0.000 0.800 169 E CB -0.160 29.555 29.700 0.024 0.000 0.746 169 E HN 0.543 nan 8.360 nan 0.000 0.452 170 D N 0.057 120.480 120.400 0.037 0.000 2.123 170 D HA -0.092 4.549 4.640 0.001 0.000 0.200 170 D C 1.935 178.068 176.300 -0.279 0.000 0.976 170 D CA 0.678 54.696 54.000 0.031 0.000 0.831 170 D CB -0.369 40.657 40.800 0.376 0.000 0.974 170 D HN 0.175 nan 8.370 nan 0.000 0.469 171 C N 0.354 119.544 119.300 -0.184 0.000 2.413 171 C HA -0.094 4.366 4.460 0.001 0.000 0.276 171 C C 2.907 177.756 174.990 -0.235 0.000 1.248 171 C CA 0.800 59.675 59.018 -0.238 0.000 1.742 171 C CB -0.916 26.727 27.740 -0.161 0.000 2.017 171 C HN 0.290 nan 8.230 nan 0.000 0.481 172 S N 0.640 116.247 115.700 -0.154 0.000 2.353 172 S HA -0.198 4.272 4.470 0.001 0.000 0.222 172 S C 1.876 176.384 174.600 -0.153 0.000 1.035 172 S CA 2.203 60.347 58.200 -0.093 0.000 1.025 172 S CB -0.721 62.474 63.200 -0.008 0.000 0.902 172 S HN 0.727 nan 8.310 nan 0.000 0.440 173 T N 2.477 116.908 114.554 -0.204 0.000 2.720 173 T HA -0.044 4.306 4.350 0.001 0.000 0.268 173 T C 1.830 176.267 174.700 -0.438 0.000 1.037 173 T CA 1.297 63.245 62.100 -0.254 0.000 1.144 173 T CB -0.340 68.431 68.868 -0.161 0.000 0.864 173 T HN 0.306 nan 8.240 nan 0.000 0.444 174 M N 0.224 119.420 119.600 -0.672 0.000 2.117 174 M HA -0.033 4.448 4.480 0.001 0.000 0.262 174 M C 2.098 178.149 176.300 -0.415 0.000 1.065 174 M CA 1.288 56.190 55.300 -0.664 0.000 1.114 174 M CB -0.341 31.824 32.600 -0.726 0.000 1.361 174 M HN 0.164 nan 8.290 nan 0.000 0.408 175 I N 0.301 120.670 120.570 -0.335 0.000 2.315 175 I HA -0.239 3.931 4.170 0.001 0.000 0.248 175 I C 2.284 178.218 176.117 -0.305 0.000 1.117 175 I CA 1.599 62.735 61.300 -0.273 0.000 1.404 175 I CB -0.889 37.000 38.000 -0.185 0.000 1.071 175 I HN 0.314 nan 8.210 nan 0.000 0.419 176 I N 1.023 121.403 120.570 -0.317 0.000 2.163 176 I HA -0.349 3.821 4.170 0.001 0.000 0.243 176 I C 2.070 177.872 176.117 -0.526 0.000 1.085 176 I CA 1.766 62.762 61.300 -0.507 0.000 1.347 176 I CB -0.470 37.288 38.000 -0.404 0.000 1.044 176 I HN 0.273 nan 8.210 nan 0.000 0.408 177 N N -0.113 118.363 118.700 -0.374 0.000 2.142 177 N HA -0.172 4.568 4.740 0.001 0.000 0.186 177 N C 1.837 177.162 175.510 -0.308 0.000 1.023 177 N CA 2.084 54.947 53.050 -0.311 0.000 0.852 177 N CB -0.226 38.122 38.487 -0.231 0.000 0.998 177 N HN 0.469 nan 8.380 nan 0.000 0.424 178 T N -1.817 112.550 114.554 -0.312 0.000 2.777 178 T HA 0.054 4.404 4.350 0.001 0.000 0.266 178 T C 2.004 176.522 174.700 -0.302 0.000 1.040 178 T CA 0.981 62.909 62.100 -0.287 0.000 1.141 178 T CB -0.524 68.167 68.868 -0.295 0.000 0.868 178 T HN 0.156 nan 8.240 nan 0.000 0.444 179 A N 0.699 123.329 122.820 -0.317 0.000 1.898 179 A HA 0.002 4.323 4.320 0.001 0.000 0.216 179 A C 2.743 180.060 177.584 -0.445 0.000 1.181 179 A CA 1.429 53.336 52.037 -0.217 0.000 0.620 179 A CB -1.377 17.507 19.000 -0.192 0.000 0.819 179 A HN 0.704 nan 8.150 nan 0.000 0.442 180 C N -1.051 117.869 119.300 -0.632 0.000 2.435 180 C HA -0.043 4.417 4.460 0.001 0.000 0.279 180 C C 2.814 177.559 174.990 -0.408 0.000 1.321 180 C CA 1.245 59.779 59.018 -0.807 0.000 1.752 180 C CB -0.980 26.335 27.740 -0.708 0.000 1.959 180 C HN 0.791 nan 8.230 nan 0.000 0.500 181 Q N 0.604 120.227 119.800 -0.295 0.000 2.096 181 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 181 Q C 2.034 177.912 176.000 -0.204 0.000 0.982 181 Q CA 2.439 58.134 55.803 -0.180 0.000 0.850 181 Q CB -0.821 27.825 28.738 -0.153 0.000 0.901 181 Q HN 0.656 nan 8.270 nan 0.000 0.422 182 C N -0.785 118.302 119.300 -0.356 0.000 2.486 182 C HA 0.094 4.555 4.460 0.001 0.000 0.279 182 C C 2.407 177.162 174.990 -0.390 0.000 1.302 182 C CA 0.564 59.205 59.018 -0.629 0.000 1.720 182 C CB -0.790 26.280 27.740 -1.117 0.000 2.030 182 C HN 0.568 nan 8.230 nan 0.000 0.490 183 L N -2.015 119.009 121.223 -0.331 0.000 2.463 183 L HA 0.277 4.617 4.340 0.001 0.000 0.219 183 L C 0.292 177.269 176.870 0.178 0.000 1.088 183 L CA 0.403 55.159 54.840 -0.140 0.000 0.849 183 L CB -0.172 41.741 42.059 -0.244 0.000 1.012 183 L HN 0.262 nan 8.230 nan 0.000 0.468 184 F N 0.385 120.301 119.950 -0.057 0.000 2.443 184 F HA 0.472 4.999 4.527 0.001 0.000 0.335 184 F C 1.166 176.956 175.800 -0.017 0.000 1.104 184 F CA -1.228 56.758 58.000 -0.024 0.000 1.013 184 F CB 1.449 40.435 39.000 -0.023 0.000 1.136 184 F HN -0.130 nan 8.300 nan 0.000 0.470 185 G N 1.877 110.788 108.800 0.186 0.000 2.559 185 G HA2 -0.028 3.932 3.960 0.001 0.000 0.235 185 G HA3 -0.028 3.932 3.960 0.001 0.000 0.235 185 G C 0.718 175.674 174.900 0.093 0.000 1.266 185 G CA -0.346 44.814 45.100 0.100 0.000 0.847 185 G HN 0.697 nan 8.290 nan 0.000 0.583 186 E N 1.064 121.303 120.200 0.066 0.000 2.153 186 E HA -0.153 4.197 4.350 0.001 0.000 0.194 186 E C 2.254 178.877 176.600 0.039 0.000 0.988 186 E CA 1.431 57.864 56.400 0.055 0.000 0.811 186 E CB -0.120 29.604 29.700 0.041 0.000 0.746 186 E HN 0.776 nan 8.360 nan 0.000 0.466 187 D N 0.874 121.289 120.400 0.024 0.000 2.133 187 D HA -0.206 4.435 4.640 0.001 0.000 0.195 187 D C 2.071 178.367 176.300 -0.006 0.000 0.997 187 D CA 0.805 54.809 54.000 0.006 0.000 0.840 187 D CB -0.717 40.081 40.800 -0.004 0.000 0.947 187 D HN 0.207 nan 8.370 nan 0.000 0.452 188 L N 0.139 121.350 121.223 -0.019 0.000 2.109 188 L HA 0.068 4.409 4.340 0.001 0.000 0.207 188 L C 2.432 179.294 176.870 -0.013 0.000 1.086 188 L CA 1.255 56.044 54.840 -0.084 0.000 0.760 188 L CB -0.346 41.575 42.059 -0.229 0.000 0.910 188 L HN -0.157 nan 8.230 nan 0.000 0.437 189 R N -0.300 120.254 120.500 0.090 0.000 2.120 189 R HA -0.149 4.192 4.340 0.001 0.000 0.234 189 R C 2.167 178.513 176.300 0.076 0.000 1.123 189 R CA 1.516 57.699 56.100 0.137 0.000 0.975 189 R CB -0.261 30.113 30.300 0.124 0.000 0.866 189 R HN 0.413 nan 8.270 nan 0.000 0.446 190 K N -0.207 120.220 120.400 0.045 0.000 2.097 190 K HA -0.048 4.272 4.320 0.001 0.000 0.205 190 K C 2.116 178.732 176.600 0.028 0.000 1.050 190 K CA 0.736 57.042 56.287 0.032 0.000 0.938 190 K CB 0.062 32.575 32.500 0.021 0.000 0.718 190 K HN -0.062 nan 8.250 nan 0.000 0.442 191 R N 0.427 120.938 120.500 0.017 0.000 2.161 191 R HA 0.067 4.407 4.340 0.001 0.000 0.213 191 R C 0.420 176.736 176.300 0.026 0.000 1.055 191 R CA 0.537 56.643 56.100 0.009 0.000 0.996 191 R CB -0.107 30.184 30.300 -0.016 0.000 0.901 191 R HN 0.071 nan 8.270 nan 0.000 0.456 192 L N 2.327 123.580 121.223 0.050 0.000 2.529 192 L HA 0.234 4.574 4.340 0.001 0.000 0.246 192 L C -0.933 176.044 176.870 0.179 0.000 1.394 192 L CA -0.829 54.077 54.840 0.111 0.000 0.906 192 L CB 0.374 42.485 42.059 0.087 0.000 1.170 192 L HN -0.021 nan 8.230 nan 0.000 0.501 193 D N 1.117 121.593 120.400 0.127 0.000 2.393 193 D HA 0.206 4.846 4.640 0.001 0.000 0.246 193 D C 1.284 177.662 176.300 0.129 0.000 1.275 193 D CA 0.255 54.317 54.000 0.104 0.000 0.979 193 D CB 0.727 41.565 40.800 0.062 0.000 1.101 193 D HN 0.259 nan 8.370 nan 0.000 0.505 194 A N -0.169 122.687 122.820 0.059 0.000 1.902 194 A HA -0.205 4.116 4.320 0.001 0.000 0.217 194 A C 2.254 179.913 177.584 0.126 0.000 1.181 194 A CA 2.155 54.216 52.037 0.039 0.000 0.623 194 A CB -0.770 18.212 19.000 -0.030 0.000 0.818 194 A HN 0.642 nan 8.150 nan 0.000 0.443 195 R N -0.704 119.854 120.500 0.097 0.000 2.066 195 R HA -0.072 4.269 4.340 0.001 0.000 0.232 195 R C 2.438 178.807 176.300 0.115 0.000 1.131 195 R CA 1.646 57.802 56.100 0.094 0.000 0.955 195 R CB -0.281 30.057 30.300 0.064 0.000 0.851 195 R HN 0.495 nan 8.270 nan 0.000 0.432 196 R N -0.676 119.895 120.500 0.119 0.000 2.115 196 R HA -0.131 4.210 4.340 0.001 0.000 0.230 196 R C 2.051 178.433 176.300 0.136 0.000 1.111 196 R CA 1.475 57.637 56.100 0.104 0.000 0.976 196 R CB -0.351 30.001 30.300 0.087 0.000 0.870 196 R HN 0.282 nan 8.270 nan 0.000 0.445 197 F N 0.888 120.864 119.950 0.044 0.000 2.069 197 F HA -0.210 4.317 4.527 0.001 0.000 0.298 197 F C 2.124 177.933 175.800 0.015 0.000 1.113 197 F CA 1.871 59.903 58.000 0.054 0.000 1.214 197 F CB -0.480 38.567 39.000 0.078 0.000 0.978 197 F HN 0.093 nan 8.300 nan 0.000 0.474 198 A N -0.055 122.948 122.820 0.304 0.000 1.908 198 A HA -0.258 4.062 4.320 0.001 0.000 0.218 198 A C 2.121 179.720 177.584 0.025 0.000 1.181 198 A CA 1.984 54.115 52.037 0.157 0.000 0.627 198 A CB -0.958 18.142 19.000 0.167 0.000 0.818 198 A HN 0.649 nan 8.150 nan 0.000 0.445 199 Q N -0.594 119.228 119.800 0.036 0.000 2.050 199 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 199 Q C 2.151 178.137 176.000 -0.022 0.000 0.980 199 Q CA 1.472 57.283 55.803 0.014 0.000 0.840 199 Q CB -0.313 28.442 28.738 0.027 0.000 0.898 199 Q HN 0.677 nan 8.270 nan 0.000 0.424 200 L N 0.197 121.390 121.223 -0.051 0.000 2.012 200 L HA -0.228 4.113 4.340 0.001 0.000 0.210 200 L C 2.420 179.217 176.870 -0.121 0.000 1.073 200 L CA 0.740 55.533 54.840 -0.077 0.000 0.748 200 L CB -0.472 41.532 42.059 -0.093 0.000 0.891 200 L HN 0.283 nan 8.230 nan 0.000 0.431 201 L N 0.116 121.188 121.223 -0.252 0.000 2.012 201 L HA -0.177 4.163 4.340 0.001 0.000 0.210 201 L C 2.615 179.385 176.870 -0.166 0.000 1.073 201 L CA 2.067 56.708 54.840 -0.331 0.000 0.748 201 L CB -0.729 40.999 42.059 -0.553 0.000 0.891 201 L HN 0.154 nan 8.230 nan 0.000 0.431 202 A N -0.486 122.287 122.820 -0.078 0.000 1.908 202 A HA -0.297 4.023 4.320 0.001 0.000 0.218 202 A C 2.472 180.076 177.584 0.034 0.000 1.181 202 A CA 2.159 54.199 52.037 0.005 0.000 0.627 202 A CB -0.681 18.336 19.000 0.027 0.000 0.818 202 A HN 0.560 nan 8.150 nan 0.000 0.445 203 K N -0.953 119.460 120.400 0.022 0.000 2.057 203 K HA -0.066 4.255 4.320 0.001 0.000 0.206 203 K C 2.121 178.766 176.600 0.076 0.000 1.050 203 K CA 1.539 57.851 56.287 0.042 0.000 0.935 203 K CB -0.251 32.264 32.500 0.025 0.000 0.715 203 K HN 0.495 nan 8.250 nan 0.000 0.439 204 M N 0.478 120.135 119.600 0.095 0.000 2.086 204 M HA -0.195 4.286 4.480 0.001 0.000 0.261 204 M C 2.313 178.777 176.300 0.273 0.000 1.067 204 M CA 1.852 57.265 55.300 0.189 0.000 1.116 204 M CB -0.335 32.447 32.600 0.305 0.000 1.348 204 M HN 0.286 nan 8.290 nan 0.000 0.407 205 E N 0.333 120.709 120.200 0.292 0.000 2.072 205 E HA -0.172 4.178 4.350 0.001 0.000 0.191 205 E C 1.810 178.550 176.600 0.233 0.000 0.985 205 E CA 1.674 58.289 56.400 0.359 0.000 0.801 205 E CB 0.083 29.922 29.700 0.232 0.000 0.750 205 E HN 0.515 nan 8.360 nan 0.000 0.452 206 S N -0.652 115.139 115.700 0.152 0.000 2.555 206 S HA 0.038 4.509 4.470 0.001 0.000 0.230 206 S C 1.670 176.334 174.600 0.105 0.000 0.978 206 S CA 0.673 58.942 58.200 0.116 0.000 0.934 206 S CB 0.346 63.595 63.200 0.081 0.000 0.766 206 S HN 0.035 nan 8.310 nan 0.000 0.533 207 S N 0.799 116.568 115.700 0.114 0.000 2.556 207 S HA 0.406 4.876 4.470 0.001 0.000 0.216 207 S C 0.338 174.997 174.600 0.098 0.000 0.970 207 S CA -0.367 57.888 58.200 0.092 0.000 0.912 207 S CB -0.130 63.118 63.200 0.080 0.000 0.790 207 S HN 0.447 nan 8.310 nan 0.000 0.504 208 L N 2.023 123.327 121.223 0.134 0.000 2.350 208 L HA 0.492 4.832 4.340 0.001 0.000 0.275 208 L C -0.444 176.531 176.870 0.175 0.000 1.099 208 L CA -0.203 54.742 54.840 0.175 0.000 0.808 208 L CB 0.951 43.152 42.059 0.238 0.000 1.149 208 L HN 0.109 nan 8.230 nan 0.000 0.442 209 I N 3.740 124.418 120.570 0.180 0.000 2.495 209 I HA 0.226 4.396 4.170 0.001 0.000 0.277 209 I C -1.804 174.256 176.117 -0.095 0.000 1.045 209 I CA -1.533 59.803 61.300 0.058 0.000 1.135 209 I CB 1.614 39.641 38.000 0.045 0.000 1.241 209 I HN 0.370 nan 8.210 nan 0.000 0.469 210 P HA -0.127 nan 4.420 nan 0.000 0.220 210 P C 1.650 178.665 177.300 -0.474 0.000 1.148 210 P CA 0.857 63.349 63.100 -1.013 0.000 0.803 210 P CB 0.341 31.608 31.700 -0.722 0.000 0.782 211 A N 0.596 123.317 122.820 -0.165 0.000 2.042 211 A HA -0.208 4.113 4.320 0.001 0.000 0.222 211 A C 2.260 179.862 177.584 0.029 0.000 1.167 211 A CA 2.008 54.053 52.037 0.014 0.000 0.649 211 A CB -1.549 17.454 19.000 0.004 0.000 0.809 211 A HN 0.225 nan 8.150 nan 0.000 0.457 212 A N -0.739 122.059 122.820 -0.037 0.000 2.131 212 A HA 0.046 4.366 4.320 0.001 0.000 0.220 212 A C 2.075 179.629 177.584 -0.050 0.000 1.158 212 A CA 1.520 53.555 52.037 -0.002 0.000 0.665 212 A CB -0.697 18.334 19.000 0.053 0.000 0.795 212 A HN 0.390 nan 8.150 nan 0.000 0.460 213 V N -1.641 118.168 119.914 -0.174 0.000 2.407 213 V HA -0.209 3.911 4.120 0.001 0.000 0.248 213 V C 1.913 177.704 176.094 -0.505 0.000 1.055 213 V CA 1.921 63.988 62.300 -0.388 0.000 1.049 213 V CB -0.757 30.655 31.823 -0.686 0.000 0.662 213 V HN 0.663 nan 8.190 nan 0.000 0.455 214 F N -1.387 118.513 119.950 -0.084 0.000 2.749 214 F HA 0.366 4.893 4.527 0.000 0.000 0.300 214 F C 0.908 176.676 175.800 -0.053 0.000 1.103 214 F CA 0.367 58.324 58.000 -0.073 0.000 1.342 214 F CB 0.304 39.247 39.000 -0.096 0.000 1.098 214 F HN -0.036 nan 8.300 nan 0.000 0.586 215 L N 2.319 123.593 121.223 0.084 0.000 2.594 215 L HA 0.271 4.612 4.340 0.001 0.000 0.245 215 L C -1.747 175.133 176.870 0.018 0.000 1.460 215 L CA -1.189 53.679 54.840 0.047 0.000 0.865 215 L CB 1.153 43.239 42.059 0.045 0.000 1.131 215 L HN -0.206 nan 8.230 nan 0.000 0.506 216 P HA -0.135 nan 4.420 nan 0.000 0.230 216 P C 1.604 178.908 177.300 0.007 0.000 1.158 216 P CA 0.834 63.933 63.100 -0.002 0.000 0.769 216 P CB 0.600 32.293 31.700 -0.012 0.000 0.807 217 I N -0.179 120.396 120.570 0.008 0.000 2.315 217 I HA -0.252 3.918 4.170 0.001 0.000 0.251 217 I C 2.094 178.218 176.117 0.011 0.000 1.125 217 I CA 1.199 62.504 61.300 0.008 0.000 1.392 217 I CB -0.216 37.788 38.000 0.007 0.000 1.065 217 I HN -0.149 nan 8.210 nan 0.000 0.424 218 L N 0.026 121.258 121.223 0.015 0.000 2.127 218 L HA -0.234 4.107 4.340 0.001 0.000 0.211 218 L C 2.267 179.150 176.870 0.023 0.000 1.089 218 L CA 1.117 55.969 54.840 0.020 0.000 0.757 218 L CB -0.591 41.483 42.059 0.025 0.000 0.899 218 L HN 0.299 nan 8.230 nan 0.000 0.434 219 L N -0.560 120.677 121.223 0.024 0.000 2.551 219 L HA -0.125 4.216 4.340 0.001 0.000 0.228 219 L C 1.981 178.860 176.870 0.014 0.000 1.153 219 L CA 0.969 55.823 54.840 0.024 0.000 0.851 219 L CB -0.235 41.840 42.059 0.028 0.000 0.959 219 L HN 0.231 nan 8.230 nan 0.000 0.451 220 K N -0.753 119.653 120.400 0.010 0.000 2.380 220 K HA 0.271 4.591 4.320 0.001 0.000 0.198 220 K C 0.291 176.892 176.600 0.002 0.000 1.070 220 K CA -0.138 56.152 56.287 0.004 0.000 1.040 220 K CB 0.732 33.234 32.500 0.002 0.000 0.903 220 K HN 0.126 nan 8.250 nan 0.000 0.549 221 L N 3.558 124.784 121.223 0.005 0.000 2.350 221 L HA 0.216 4.557 4.340 0.001 0.000 0.275 221 L C -1.937 174.935 176.870 0.003 0.000 1.099 221 L CA -1.920 52.922 54.840 0.004 0.000 0.808 221 L CB 0.516 42.579 42.059 0.007 0.000 1.149 221 L HN -0.092 nan 8.230 nan 0.000 0.442 222 P HA 0.162 nan 4.420 nan 0.000 0.256 222 P C -0.784 176.520 177.300 0.005 0.000 1.688 222 P CA 0.059 63.158 63.100 -0.002 0.000 1.162 222 P CB -0.070 31.627 31.700 -0.005 0.000 1.870 223 L N 4.519 125.748 121.223 0.011 0.000 2.379 223 L HA 0.314 4.654 4.340 0.001 0.000 0.269 223 L C -0.974 175.908 176.870 0.021 0.000 1.084 223 L CA -2.464 52.386 54.840 0.017 0.000 0.802 223 L CB 0.763 42.835 42.059 0.022 0.000 1.175 223 L HN -0.021 nan 8.230 nan 0.000 0.448 224 P HA -0.185 nan 4.420 nan 0.000 0.217 224 P C 1.047 178.368 177.300 0.036 0.000 1.148 224 P CA 1.083 64.199 63.100 0.027 0.000 0.828 224 P CB 0.244 31.960 31.700 0.025 0.000 0.783 225 Q N -1.005 118.818 119.800 0.037 0.000 2.167 225 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 225 Q C 2.306 178.336 176.000 0.051 0.000 0.970 225 Q CA 1.548 57.379 55.803 0.047 0.000 0.855 225 Q CB -1.066 27.702 28.738 0.049 0.000 0.911 225 Q HN 0.185 nan 8.270 nan 0.000 0.438 226 S N 0.281 116.007 115.700 0.044 0.000 2.368 226 S HA -0.148 4.323 4.470 0.001 0.000 0.225 226 S C 1.940 176.580 174.600 0.066 0.000 1.030 226 S CA 0.967 59.194 58.200 0.045 0.000 0.999 226 S CB -0.386 62.829 63.200 0.025 0.000 0.844 226 S HN 0.538 nan 8.310 nan 0.000 0.459 227 A N 1.900 124.756 122.820 0.059 0.000 1.873 227 A HA -0.075 4.245 4.320 0.001 0.000 0.215 227 A C 2.160 179.809 177.584 0.108 0.000 1.186 227 A CA 1.138 53.224 52.037 0.082 0.000 0.616 227 A CB -0.456 18.577 19.000 0.055 0.000 0.823 227 A HN 0.365 nan 8.150 nan 0.000 0.442 228 R N -0.970 119.575 120.500 0.076 0.000 2.073 228 R HA -0.162 4.178 4.340 0.001 0.000 0.234 228 R C 2.329 178.671 176.300 0.070 0.000 1.134 228 R CA 1.577 57.717 56.100 0.066 0.000 0.952 228 R CB -0.905 29.428 30.300 0.054 0.000 0.850 228 R HN 0.611 nan 8.270 nan 0.000 0.433 229 C N -0.562 118.783 119.300 0.076 0.000 2.385 229 C HA -0.194 4.266 4.460 0.001 0.000 0.275 229 C C 2.601 177.642 174.990 0.086 0.000 1.207 229 C CA 1.470 60.531 59.018 0.072 0.000 1.760 229 C CB -1.151 26.624 27.740 0.058 0.000 2.051 229 C HN 0.579 nan 8.230 nan 0.000 0.467 230 H N 0.729 119.813 119.070 0.024 0.000 2.353 230 H HA -0.101 4.455 4.556 0.001 0.000 0.300 230 H C 2.057 177.402 175.328 0.028 0.000 1.090 230 H CA 2.118 58.182 56.048 0.027 0.000 1.327 230 H CB -0.230 29.547 29.762 0.024 0.000 1.383 230 H HN 0.572 nan 8.280 nan 0.000 0.508 231 E N -0.047 120.133 120.200 -0.032 0.000 2.085 231 E HA -0.187 4.164 4.350 0.001 0.000 0.194 231 E C 2.385 178.934 176.600 -0.086 0.000 0.994 231 E CA 0.960 57.310 56.400 -0.083 0.000 0.801 231 E CB -0.171 29.534 29.700 0.008 0.000 0.743 231 E HN 0.623 nan 8.360 nan 0.000 0.453 232 A N 1.433 124.231 122.820 -0.036 0.000 1.873 232 A HA -0.172 4.148 4.320 0.001 0.000 0.215 232 A C 2.120 179.681 177.584 -0.039 0.000 1.186 232 A CA 1.364 53.387 52.037 -0.023 0.000 0.616 232 A CB -0.438 18.568 19.000 0.009 0.000 0.823 232 A HN 0.060 nan 8.150 nan 0.000 0.442 233 R N -0.785 119.692 120.500 -0.038 0.000 2.091 233 R HA -0.140 4.201 4.340 0.001 0.000 0.238 233 R C 2.155 178.411 176.300 -0.072 0.000 1.136 233 R CA 2.080 58.160 56.100 -0.033 0.000 0.959 233 R CB -0.575 29.724 30.300 -0.001 0.000 0.856 233 R HN 0.523 nan 8.270 nan 0.000 0.437 234 T N 0.376 114.828 114.554 -0.169 0.000 2.746 234 T HA -0.174 4.177 4.350 0.001 0.000 0.267 234 T C 1.567 176.212 174.700 -0.092 0.000 1.039 234 T CA 1.566 63.564 62.100 -0.171 0.000 1.142 234 T CB -0.153 68.518 68.868 -0.328 0.000 0.866 234 T HN 0.446 nan 8.240 nan 0.000 0.444 235 E N 0.405 120.557 120.200 -0.080 0.000 2.106 235 E HA -0.117 4.234 4.350 0.001 0.000 0.192 235 E C 2.203 178.780 176.600 -0.038 0.000 0.984 235 E CA 0.724 57.095 56.400 -0.048 0.000 0.806 235 E CB -0.144 29.534 29.700 -0.037 0.000 0.750 235 E HN 0.303 nan 8.360 nan 0.000 0.458 236 L N 1.473 122.673 121.223 -0.038 0.000 2.017 236 L HA -0.208 4.133 4.340 0.001 0.000 0.208 236 L C 2.498 179.346 176.870 -0.036 0.000 1.073 236 L CA 2.047 56.867 54.840 -0.035 0.000 0.745 236 L CB -0.663 41.381 42.059 -0.026 0.000 0.894 236 L HN 0.186 nan 8.230 nan 0.000 0.432 237 Q N -0.659 119.124 119.800 -0.028 0.000 2.124 237 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 237 Q C 2.208 178.194 176.000 -0.024 0.000 0.977 237 Q CA 1.772 57.563 55.803 -0.019 0.000 0.850 237 Q CB -0.026 28.715 28.738 0.006 0.000 0.901 237 Q HN 0.531 nan 8.270 nan 0.000 0.429 238 K N 0.197 120.580 120.400 -0.027 0.000 2.032 238 K HA -0.163 4.157 4.320 0.001 0.000 0.209 238 K C 2.124 178.705 176.600 -0.030 0.000 1.048 238 K CA 1.548 57.820 56.287 -0.025 0.000 0.927 238 K CB -0.220 32.265 32.500 -0.025 0.000 0.712 238 K HN 0.302 nan 8.250 nan 0.000 0.441 239 I N 1.413 121.961 120.570 -0.037 0.000 2.118 239 I HA -0.345 3.825 4.170 0.001 0.000 0.241 239 I C 2.339 178.418 176.117 -0.064 0.000 1.070 239 I CA 1.398 62.670 61.300 -0.047 0.000 1.327 239 I CB -0.414 37.555 38.000 -0.051 0.000 1.034 239 I HN 0.151 nan 8.210 nan 0.000 0.405 240 L N 0.486 121.664 121.223 -0.075 0.000 2.013 240 L HA -0.258 4.082 4.340 0.001 0.000 0.212 240 L C 2.868 179.704 176.870 -0.058 0.000 1.073 240 L CA 1.997 56.785 54.840 -0.085 0.000 0.753 240 L CB -0.957 41.056 42.059 -0.078 0.000 0.890 240 L HN 0.409 nan 8.230 nan 0.000 0.432 241 S N -0.474 115.203 115.700 -0.038 0.000 2.383 241 S HA -0.227 4.243 4.470 0.001 0.000 0.229 241 S C 1.722 176.305 174.600 -0.028 0.000 1.030 241 S CA 1.404 59.588 58.200 -0.027 0.000 1.002 241 S CB -0.438 62.753 63.200 -0.015 0.000 0.829 241 S HN 0.492 nan 8.310 nan 0.000 0.467 242 E N 0.658 120.840 120.200 -0.030 0.000 2.150 242 E HA -0.012 4.338 4.350 0.001 0.000 0.193 242 E C 1.968 178.550 176.600 -0.030 0.000 0.985 242 E CA 0.961 57.345 56.400 -0.026 0.000 0.814 242 E CB -0.177 29.509 29.700 -0.023 0.000 0.752 242 E HN 0.444 nan 8.360 nan 0.000 0.466 243 I N 0.942 121.486 120.570 -0.042 0.000 2.252 243 I HA -0.231 3.939 4.170 0.001 0.000 0.245 243 I C 2.306 178.400 176.117 -0.039 0.000 1.102 243 I CA 1.311 62.583 61.300 -0.046 0.000 1.385 243 I CB -0.689 37.267 38.000 -0.072 0.000 1.064 243 I HN 0.159 nan 8.210 nan 0.000 0.414 244 I N 0.477 121.023 120.570 -0.041 0.000 2.252 244 I HA -0.278 3.892 4.170 0.001 0.000 0.245 244 I C 2.521 178.622 176.117 -0.026 0.000 1.102 244 I CA 1.357 62.636 61.300 -0.035 0.000 1.385 244 I CB -0.158 37.821 38.000 -0.035 0.000 1.064 244 I HN 0.081 nan 8.210 nan 0.000 0.414 245 I N 0.524 121.080 120.570 -0.023 0.000 2.252 245 I HA -0.257 3.913 4.170 0.001 0.000 0.245 245 I C 2.751 178.859 176.117 -0.016 0.000 1.102 245 I CA 1.227 62.517 61.300 -0.017 0.000 1.385 245 I CB -0.407 37.584 38.000 -0.015 0.000 1.064 245 I HN 0.166 nan 8.210 nan 0.000 0.414 246 A N 0.886 123.696 122.820 -0.017 0.000 1.933 246 A HA -0.213 4.107 4.320 0.001 0.000 0.218 246 A C 2.372 179.948 177.584 -0.014 0.000 1.175 246 A CA 1.519 53.547 52.037 -0.014 0.000 0.628 246 A CB -0.553 18.439 19.000 -0.015 0.000 0.814 246 A HN 0.323 nan 8.150 nan 0.000 0.444 247 R N -0.327 120.163 120.500 -0.017 0.000 2.081 247 R HA -0.078 4.263 4.340 0.001 0.000 0.235 247 R C 2.100 178.392 176.300 -0.014 0.000 1.131 247 R CA 1.566 57.657 56.100 -0.015 0.000 0.960 247 R CB -0.251 30.038 30.300 -0.019 0.000 0.856 247 R HN 0.475 nan 8.270 nan 0.000 0.436 248 K N 0.583 120.974 120.400 -0.016 0.000 2.217 248 K HA -0.114 4.206 4.320 0.001 0.000 0.202 248 K C 1.826 178.419 176.600 -0.011 0.000 1.051 248 K CA 1.036 57.315 56.287 -0.014 0.000 0.952 248 K CB 0.104 32.595 32.500 -0.015 0.000 0.736 248 K HN 0.286 nan 8.250 nan 0.000 0.453 249 E N 0.638 120.832 120.200 -0.011 0.000 2.106 249 E HA -0.163 4.187 4.350 0.001 0.000 0.192 249 E C 1.514 178.110 176.600 -0.007 0.000 0.984 249 E CA 1.093 57.488 56.400 -0.008 0.000 0.806 249 E CB 0.195 29.890 29.700 -0.008 0.000 0.750 249 E HN 0.355 nan 8.360 nan 0.000 0.458 250 E N 0.251 120.446 120.200 -0.008 0.000 2.244 250 E HA 0.009 4.359 4.350 0.001 0.000 0.196 250 E C 1.037 177.634 176.600 -0.006 0.000 0.939 250 E CA 0.107 56.503 56.400 -0.006 0.000 0.884 250 E CB 0.343 30.040 29.700 -0.005 0.000 0.850 250 E HN 0.140 nan 8.360 nan 0.000 0.481 251 E N 1.189 121.385 120.200 -0.007 0.000 2.416 251 E HA 0.057 4.407 4.350 0.001 0.000 0.189 251 E C -0.100 176.495 176.600 -0.007 0.000 1.091 251 E CA -0.085 56.311 56.400 -0.007 0.000 0.889 251 E CB 0.596 30.291 29.700 -0.008 0.000 1.015 251 E HN -0.028 nan 8.360 nan 0.000 0.479 258 T N 2.709 117.266 114.554 0.005 0.000 2.888 258 T HA 0.469 4.819 4.350 0.001 0.000 0.301 258 T C 0.026 174.735 174.700 0.015 0.000 1.001 258 T CA 0.157 62.265 62.100 0.013 0.000 1.147 258 T CB 0.878 69.753 68.868 0.011 0.000 0.931 258 T HN 0.737 nan 8.240 nan 0.000 0.541 259 S N 3.113 118.830 115.700 0.028 0.000 2.566 259 S HA 0.537 5.008 4.470 0.001 0.000 0.324 259 S C -0.996 173.639 174.600 0.058 0.000 1.081 259 S CA -0.856 57.363 58.200 0.032 0.000 1.105 259 S CB 0.161 63.379 63.200 0.030 0.000 0.981 259 S HN 0.870 nan 8.310 nan 0.000 0.464 260 D N 3.127 123.562 120.400 0.058 0.000 2.838 260 D HA 0.119 4.759 4.640 0.001 0.000 0.334 260 D C 0.832 177.183 176.300 0.084 0.000 1.315 260 D CA -0.804 53.251 54.000 0.091 0.000 0.917 260 D CB -0.124 40.742 40.800 0.110 0.000 1.435 260 D HN 0.374 nan 8.370 nan 0.000 0.517 261 L N 0.097 121.393 121.223 0.122 0.000 2.042 261 L HA -0.050 4.290 4.340 0.001 0.000 0.210 261 L C 2.084 178.989 176.870 0.057 0.000 1.076 261 L CA 1.786 56.687 54.840 0.101 0.000 0.749 261 L CB -1.035 41.116 42.059 0.154 0.000 0.893 261 L HN 0.560 nan 8.230 nan 0.000 0.432 262 L N -0.628 120.624 121.223 0.049 0.000 2.017 262 L HA -0.167 4.173 4.340 0.001 0.000 0.208 262 L C 2.734 179.586 176.870 -0.030 0.000 1.073 262 L CA 2.258 57.091 54.840 -0.011 0.000 0.745 262 L CB -1.035 40.991 42.059 -0.055 0.000 0.894 262 L HN 0.609 nan 8.230 nan 0.000 0.432 263 S N -1.037 114.651 115.700 -0.020 0.000 2.371 263 S HA -0.039 4.432 4.470 0.001 0.000 0.224 263 S C 2.150 176.719 174.600 -0.052 0.000 1.029 263 S CA 0.641 58.821 58.200 -0.035 0.000 0.978 263 S CB -1.592 61.597 63.200 -0.019 0.000 0.833 263 S HN 0.492 nan 8.310 nan 0.000 0.466 264 G N 2.294 111.073 108.800 -0.035 0.000 2.491 264 G HA2 -0.124 3.836 3.960 0.001 0.000 0.218 264 G HA3 -0.124 3.836 3.960 0.001 0.000 0.218 264 G C 1.485 176.317 174.900 -0.113 0.000 1.180 264 G CA 1.143 46.211 45.100 -0.052 0.000 0.774 264 G HN 0.511 nan 8.290 nan 0.000 0.562 265 L N -0.198 120.962 121.223 -0.104 0.000 2.056 265 L HA 0.035 4.375 4.340 0.001 0.000 0.207 265 L C 2.870 179.601 176.870 -0.231 0.000 1.078 265 L CA 0.444 55.182 54.840 -0.171 0.000 0.749 265 L CB -0.358 41.643 42.059 -0.096 0.000 0.901 265 L HN 0.161 nan 8.230 nan 0.000 0.433 266 L N -0.361 120.770 121.223 -0.154 0.000 2.265 266 L HA -0.159 4.181 4.340 0.001 0.000 0.215 266 L C 2.590 179.350 176.870 -0.183 0.000 1.117 266 L CA 1.262 56.012 54.840 -0.150 0.000 0.782 266 L CB -0.375 41.627 42.059 -0.095 0.000 0.914 266 L HN 0.379 nan 8.230 nan 0.000 0.441 267 S N -0.799 114.787 115.700 -0.189 0.000 2.603 267 S HA 0.204 4.674 4.470 0.001 0.000 0.220 267 S C 0.962 175.390 174.600 -0.287 0.000 0.967 267 S CA -0.037 58.053 58.200 -0.183 0.000 0.920 267 S CB -0.194 62.931 63.200 -0.125 0.000 0.773 267 S HN 0.208 nan 8.310 nan 0.000 0.529 268 A N 1.150 123.680 122.820 -0.482 0.000 2.371 268 A HA 0.645 4.965 4.320 0.001 0.000 0.257 268 A C -0.294 176.862 177.584 -0.714 0.000 1.089 268 A CA -0.439 51.078 52.037 -0.866 0.000 0.794 268 A CB 0.603 18.517 19.000 -1.811 0.000 1.029 268 A HN 0.508 nan 8.150 nan 0.000 0.488 269 V N 2.506 122.102 119.914 -0.530 0.000 2.623 269 V HA 0.261 4.382 4.120 0.001 0.000 0.304 269 V C -0.821 175.289 176.094 0.027 0.000 1.054 269 V CA -0.509 61.650 62.300 -0.234 0.000 0.882 269 V CB 1.010 32.782 31.823 -0.084 0.000 1.002 269 V HN 0.863 nan 8.190 nan 0.000 0.424 270 Y N 2.692 123.105 120.300 0.189 0.000 2.335 270 Y HA 0.178 4.728 4.550 0.001 0.000 0.348 270 Y C 1.927 177.905 175.900 0.131 0.000 1.280 270 Y CA 0.013 58.255 58.100 0.237 0.000 1.504 270 Y CB 0.580 39.130 38.460 0.150 0.000 1.366 270 Y HN 0.517 nan 8.280 nan 0.000 0.621 271 R N 0.094 120.768 120.500 0.290 0.000 2.091 271 R HA -0.208 4.133 4.340 0.001 0.000 0.238 271 R C 1.383 177.756 176.300 0.121 0.000 1.136 271 R CA 1.701 57.889 56.100 0.148 0.000 0.959 271 R CB -0.383 29.972 30.300 0.092 0.000 0.856 271 R HN 0.771 nan 8.270 nan 0.000 0.437 272 D N -0.669 119.809 120.400 0.131 0.000 2.407 272 D HA -0.214 4.426 4.640 0.001 0.000 0.197 272 D C 1.321 177.680 176.300 0.098 0.000 1.024 272 D CA 1.984 56.046 54.000 0.103 0.000 0.924 272 D CB -0.385 40.489 40.800 0.124 0.000 0.888 272 D HN 0.564 nan 8.370 nan 0.000 0.456 273 G N -1.244 107.625 108.800 0.116 0.000 2.212 273 G HA2 -0.314 3.646 3.960 0.001 0.000 0.266 273 G HA3 -0.314 3.646 3.960 0.001 0.000 0.266 273 G C 0.563 175.518 174.900 0.093 0.000 0.978 273 G CA 1.229 46.380 45.100 0.086 0.000 0.632 273 G HN 0.717 nan 8.290 nan 0.000 0.537 274 T N -0.133 114.514 114.554 0.155 0.000 2.922 274 T HA 0.704 5.054 4.350 0.001 0.000 0.285 274 T C -2.210 172.592 174.700 0.171 0.000 1.005 274 T CA -1.312 60.888 62.100 0.166 0.000 1.061 274 T CB 3.049 72.024 68.868 0.178 0.000 1.007 274 T HN 0.192 nan 8.240 nan 0.000 0.502 275 P HA 0.332 nan 4.420 nan 0.000 0.283 275 P C -0.312 176.971 177.300 -0.029 0.000 1.271 275 P CA -1.117 61.942 63.100 -0.069 0.000 0.841 275 P CB 0.808 32.465 31.700 -0.071 0.000 1.122 276 M N 1.382 120.826 119.600 -0.260 0.000 2.248 276 M HA 0.070 4.551 4.480 0.001 0.000 0.345 276 M C 0.698 177.005 176.300 0.012 0.000 1.243 276 M CA 0.494 55.740 55.300 -0.091 0.000 1.090 276 M CB 0.265 32.714 32.600 -0.252 0.000 1.683 276 M HN 0.438 nan 8.290 nan 0.000 0.450 277 S N 4.107 119.867 115.700 0.100 0.000 2.652 277 S HA 0.226 4.696 4.470 0.001 0.000 0.270 277 S C 1.000 175.635 174.600 0.060 0.000 1.243 277 S CA -1.000 57.248 58.200 0.080 0.000 0.999 277 S CB 1.017 64.290 63.200 0.122 0.000 0.973 277 S HN 0.919 nan 8.310 nan 0.000 0.544 278 L N 0.707 121.962 121.223 0.053 0.000 2.042 278 L HA -0.189 4.152 4.340 0.001 0.000 0.210 278 L C 2.762 179.675 176.870 0.071 0.000 1.076 278 L CA 2.118 56.983 54.840 0.040 0.000 0.749 278 L CB -0.693 41.388 42.059 0.036 0.000 0.893 278 L HN 0.993 nan 8.230 nan 0.000 0.432 279 H N 0.069 119.150 119.070 0.020 0.000 2.387 279 H HA -0.227 4.330 4.556 0.001 0.000 0.299 279 H C 1.883 177.235 175.328 0.039 0.000 1.099 279 H CA 2.166 58.232 56.048 0.030 0.000 1.315 279 H CB 0.274 30.057 29.762 0.035 0.000 1.380 279 H HN 0.521 nan 8.280 nan 0.000 0.513 280 E N -0.188 120.010 120.200 -0.003 0.000 2.076 280 E HA -0.080 4.270 4.350 0.001 0.000 0.190 280 E C 2.565 179.134 176.600 -0.052 0.000 0.979 280 E CA 0.868 57.241 56.400 -0.047 0.000 0.807 280 E CB 0.247 30.008 29.700 0.101 0.000 0.761 280 E HN 0.211 nan 8.360 nan 0.000 0.454 281 V N 1.086 120.983 119.914 -0.028 0.000 2.295 281 V HA -0.324 3.796 4.120 0.001 0.000 0.246 281 V C 2.491 178.566 176.094 -0.031 0.000 1.049 281 V CA 1.649 63.928 62.300 -0.034 0.000 1.024 281 V CB -0.429 31.370 31.823 -0.039 0.000 0.648 281 V HN 0.541 nan 8.190 nan 0.000 0.447 282 C N 0.998 120.275 119.300 -0.038 0.000 2.398 282 C HA -0.146 4.314 4.460 0.001 0.000 0.276 282 C C 2.990 177.965 174.990 -0.024 0.000 1.222 282 C CA 1.236 60.237 59.018 -0.029 0.000 1.746 282 C CB -1.554 26.168 27.740 -0.030 0.000 2.039 282 C HN 0.642 nan 8.230 nan 0.000 0.470 283 G N -0.065 108.682 108.800 -0.088 0.000 2.422 283 G HA2 -0.165 3.795 3.960 0.001 0.000 0.218 283 G HA3 -0.165 3.795 3.960 0.001 0.000 0.218 283 G C 1.529 176.397 174.900 -0.055 0.000 1.146 283 G CA 1.050 46.114 45.100 -0.060 0.000 0.769 283 G HN 0.455 nan 8.290 nan 0.000 0.547 284 M N 0.139 119.696 119.600 -0.073 0.000 2.254 284 M HA 0.207 4.688 4.480 0.001 0.000 0.265 284 M C 2.534 178.834 176.300 -0.000 0.000 1.066 284 M CA 0.526 55.776 55.300 -0.083 0.000 1.123 284 M CB -0.819 31.753 32.600 -0.047 0.000 1.388 284 M HN 0.224 nan 8.290 nan 0.000 0.425 285 I N -0.524 120.076 120.570 0.049 0.000 2.202 285 I HA -0.243 3.927 4.170 0.001 0.000 0.242 285 I C 2.349 178.566 176.117 0.168 0.000 1.091 285 I CA 0.851 62.228 61.300 0.128 0.000 1.368 285 I CB -0.326 37.753 38.000 0.132 0.000 1.058 285 I HN -0.013 nan 8.210 nan 0.000 0.410 286 V N 1.024 121.037 119.914 0.166 0.000 2.332 286 V HA -0.324 3.796 4.120 0.001 0.000 0.248 286 V C 2.700 179.037 176.094 0.406 0.000 1.055 286 V CA 2.024 64.493 62.300 0.283 0.000 1.038 286 V CB -1.040 30.966 31.823 0.305 0.000 0.651 286 V HN 0.508 nan 8.190 nan 0.000 0.450 287 A N 0.029 122.979 122.820 0.217 0.000 1.883 287 A HA -0.166 4.155 4.320 0.001 0.000 0.217 287 A C 2.459 180.157 177.584 0.191 0.000 1.186 287 A CA 2.227 54.311 52.037 0.079 0.000 0.624 287 A CB -0.880 17.814 19.000 -0.509 0.000 0.822 287 A HN 0.591 nan 8.150 nan 0.000 0.444 288 A N -0.497 122.406 122.820 0.138 0.000 1.908 288 A HA -0.188 4.132 4.320 0.001 0.000 0.218 288 A C 2.268 179.978 177.584 0.210 0.000 1.181 288 A CA 2.050 54.184 52.037 0.162 0.000 0.627 288 A CB -0.595 18.486 19.000 0.135 0.000 0.818 288 A HN 0.566 nan 8.150 nan 0.000 0.445 289 M N -2.129 117.604 119.600 0.223 0.000 2.067 289 M HA -0.099 4.381 4.480 0.001 0.000 0.260 289 M C 2.057 178.394 176.300 0.061 0.000 1.069 289 M CA 1.722 57.110 55.300 0.146 0.000 1.117 289 M CB -0.535 32.072 32.600 0.010 0.000 1.334 289 M HN 0.411 nan 8.290 nan 0.000 0.407 290 F N 0.251 120.277 119.950 0.126 0.000 2.216 290 F HA -0.138 4.390 4.527 0.001 0.000 0.300 290 F C 2.546 178.458 175.800 0.186 0.000 1.085 290 F CA 1.437 59.525 58.000 0.146 0.000 1.326 290 F CB -0.455 38.691 39.000 0.242 0.000 1.027 290 F HN 0.118 nan 8.300 nan 0.000 0.497 291 A N -0.914 122.129 122.820 0.372 0.000 2.021 291 A HA 0.196 4.516 4.320 0.001 0.000 0.216 291 A C 2.322 180.061 177.584 0.259 0.000 1.163 291 A CA 1.417 53.646 52.037 0.319 0.000 0.676 291 A CB -0.973 18.197 19.000 0.284 0.000 0.818 291 A HN 0.375 nan 8.150 nan 0.000 0.453 292 G N -1.558 107.370 108.800 0.214 0.000 2.781 292 G HA2 0.182 4.142 3.960 0.001 0.000 0.208 292 G HA3 0.182 4.142 3.960 0.001 0.000 0.208 292 G C 1.425 176.404 174.900 0.131 0.000 1.099 292 G CA 0.867 46.087 45.100 0.199 0.000 0.776 292 G HN 0.442 nan 8.290 nan 0.000 0.532 293 Q N 0.575 120.416 119.800 0.068 0.000 1.984 293 Q HA -0.024 4.317 4.340 0.001 0.000 0.196 293 Q C 2.210 178.232 176.000 0.037 0.000 0.975 293 Q CA 1.340 57.145 55.803 0.003 0.000 0.827 293 Q CB -0.461 28.239 28.738 -0.064 0.000 0.894 293 Q HN 0.400 nan 8.270 nan 0.000 0.438 294 H N -0.045 119.058 119.070 0.055 0.000 2.389 294 H HA -0.025 4.531 4.556 0.000 0.000 0.299 294 H C 2.144 177.513 175.328 0.067 0.000 1.081 294 H CA 1.972 58.045 56.048 0.042 0.000 1.345 294 H CB -0.794 28.996 29.762 0.047 0.000 1.393 294 H HN 0.599 nan 8.280 nan 0.000 0.520 295 T N -1.512 113.179 114.554 0.228 0.000 2.708 295 T HA -0.126 4.224 4.350 0.001 0.000 0.266 295 T C 2.361 177.160 174.700 0.164 0.000 1.037 295 T CA 1.638 63.856 62.100 0.196 0.000 1.146 295 T CB -0.513 68.484 68.868 0.214 0.000 0.865 295 T HN 0.165 nan 8.240 nan 0.000 0.435 296 S N 2.121 117.903 115.700 0.136 0.000 2.355 296 S HA -0.107 4.364 4.470 0.001 0.000 0.222 296 S C 2.616 177.241 174.600 0.043 0.000 1.031 296 S CA 1.485 59.735 58.200 0.083 0.000 0.993 296 S CB -0.687 62.522 63.200 0.015 0.000 0.859 296 S HN 0.859 nan 8.310 nan 0.000 0.453 297 S N 1.891 117.608 115.700 0.029 0.000 2.382 297 S HA -0.051 4.420 4.470 0.001 0.000 0.228 297 S C 1.817 176.408 174.600 -0.016 0.000 1.027 297 S CA 1.003 59.196 58.200 -0.013 0.000 0.991 297 S CB -0.743 62.450 63.200 -0.012 0.000 0.823 297 S HN 0.458 nan 8.310 nan 0.000 0.469 298 I N 1.692 122.277 120.570 0.024 0.000 2.252 298 I HA -0.143 4.028 4.170 0.001 0.000 0.245 298 I C 2.750 178.936 176.117 0.115 0.000 1.102 298 I CA 1.513 62.810 61.300 -0.004 0.000 1.385 298 I CB -0.758 37.274 38.000 0.053 0.000 1.064 298 I HN 0.352 nan 8.210 nan 0.000 0.414 299 T N -0.052 114.607 114.554 0.175 0.000 2.746 299 T HA -0.163 4.187 4.350 0.001 0.000 0.267 299 T C 1.893 176.701 174.700 0.179 0.000 1.039 299 T CA 2.024 64.262 62.100 0.229 0.000 1.142 299 T CB -0.354 68.630 68.868 0.194 0.000 0.866 299 T HN 0.370 nan 8.240 nan 0.000 0.444 300 T N 1.911 116.516 114.554 0.084 0.000 2.708 300 T HA -0.118 4.232 4.350 0.001 0.000 0.266 300 T C 2.314 177.019 174.700 0.007 0.000 1.037 300 T CA 1.714 63.837 62.100 0.038 0.000 1.146 300 T CB -0.793 68.055 68.868 -0.034 0.000 0.865 300 T HN 0.405 nan 8.240 nan 0.000 0.435 301 T N 0.598 115.116 114.554 -0.059 0.000 2.652 301 T HA -0.148 4.203 4.350 0.001 0.000 0.267 301 T C 1.632 176.259 174.700 -0.122 0.000 1.039 301 T CA 1.396 63.403 62.100 -0.155 0.000 1.153 301 T CB -0.637 68.067 68.868 -0.273 0.000 0.863 301 T HN 0.529 nan 8.240 nan 0.000 0.428 302 W N 1.465 122.694 121.300 -0.118 0.000 2.317 302 W HA -0.184 4.476 4.660 0.000 0.000 0.318 302 W C 3.085 179.488 176.519 -0.194 0.000 1.227 302 W CA 0.897 58.126 57.345 -0.193 0.000 1.269 302 W CB -0.551 28.874 29.460 -0.059 0.000 1.155 302 W HN 0.160 nan 8.180 nan 0.000 0.484 303 S N 0.342 116.203 115.700 0.269 0.000 2.359 303 S HA -0.296 4.174 4.470 0.001 0.000 0.223 303 S C 1.709 176.383 174.600 0.122 0.000 1.039 303 S CA 1.937 60.265 58.200 0.214 0.000 1.042 303 S CB -0.680 62.672 63.200 0.252 0.000 0.915 303 S HN 0.241 nan 8.310 nan 0.000 0.439 304 M N 0.651 120.319 119.600 0.114 0.000 2.117 304 M HA -0.080 4.400 4.480 0.001 0.000 0.262 304 M C 2.071 178.393 176.300 0.037 0.000 1.065 304 M CA 1.323 56.700 55.300 0.128 0.000 1.114 304 M CB -0.749 31.750 32.600 -0.169 0.000 1.361 304 M HN 0.252 nan 8.290 nan 0.000 0.408 305 L N -0.871 120.292 121.223 -0.100 0.000 2.012 305 L HA -0.266 4.075 4.340 0.001 0.000 0.210 305 L C 2.673 179.434 176.870 -0.181 0.000 1.073 305 L CA 1.215 55.966 54.840 -0.148 0.000 0.748 305 L CB -1.187 40.743 42.059 -0.215 0.000 0.891 305 L HN 0.382 nan 8.230 nan 0.000 0.431 306 H N -0.179 118.726 119.070 -0.276 0.000 2.389 306 H HA -0.064 4.492 4.556 0.001 0.000 0.299 306 H C 2.367 177.500 175.328 -0.326 0.000 1.081 306 H CA 1.359 57.040 56.048 -0.611 0.000 1.345 306 H CB -0.093 28.513 29.762 -1.926 0.000 1.393 306 H HN 0.328 nan 8.280 nan 0.000 0.520 307 L N 0.809 121.998 121.223 -0.056 0.000 2.240 307 L HA -0.094 4.247 4.340 0.001 0.000 0.211 307 L C 2.619 179.582 176.870 0.155 0.000 1.106 307 L CA 0.666 55.536 54.840 0.049 0.000 0.793 307 L CB -0.268 41.726 42.059 -0.108 0.000 0.927 307 L HN 0.252 nan 8.230 nan 0.000 0.446 308 M N -1.981 117.778 119.600 0.264 0.000 2.558 308 M HA 0.014 4.495 4.480 0.001 0.000 0.255 308 M C 0.749 177.166 176.300 0.194 0.000 1.113 308 M CA 0.659 56.145 55.300 0.310 0.000 1.097 308 M CB -0.682 32.122 32.600 0.340 0.000 1.426 308 M HN 0.061 nan 8.290 nan 0.000 0.488 309 H N 2.908 122.034 119.070 0.092 0.000 2.722 309 H HA 0.200 4.756 4.556 0.000 0.000 0.328 309 H C -1.717 173.665 175.328 0.091 0.000 1.067 309 H CA -1.125 54.968 56.048 0.075 0.000 1.447 309 H CB 1.036 30.834 29.762 0.061 0.000 1.469 309 H HN -0.052 nan 8.280 nan 0.000 0.544 310 P HA -0.253 nan 4.420 nan 0.000 0.216 310 P C 1.097 178.538 177.300 0.235 0.000 1.150 310 P CA 1.849 65.007 63.100 0.097 0.000 0.843 310 P CB -0.061 31.631 31.700 -0.014 0.000 0.787 311 A N 0.046 123.159 122.820 0.489 0.000 2.032 311 A HA -0.189 4.131 4.320 0.001 0.000 0.221 311 A C 1.783 179.506 177.584 0.231 0.000 1.165 311 A CA 1.619 53.840 52.037 0.307 0.000 0.645 311 A CB -1.064 18.066 19.000 0.216 0.000 0.807 311 A HN 0.212 nan 8.150 nan 0.000 0.453 312 N N -0.150 118.718 118.700 0.280 0.000 2.321 312 N HA 0.174 4.914 4.740 0.001 0.000 0.242 312 N C 0.966 176.605 175.510 0.216 0.000 1.141 312 N CA 0.165 53.407 53.050 0.320 0.000 0.864 312 N CB 0.803 39.566 38.487 0.459 0.000 1.100 312 N HN 0.216 nan 8.380 nan 0.000 0.510 313 V N 0.836 120.828 119.914 0.130 0.000 2.453 313 V HA -0.245 3.876 4.120 0.001 0.000 0.252 313 V C 2.191 178.301 176.094 0.028 0.000 1.068 313 V CA 1.637 63.982 62.300 0.076 0.000 1.070 313 V CB -0.258 31.596 31.823 0.051 0.000 0.664 313 V HN 0.294 nan 8.190 nan 0.000 0.461 314 K N -1.341 119.037 120.400 -0.036 0.000 2.155 314 K HA -0.085 4.235 4.320 0.001 0.000 0.203 314 K C 2.168 178.689 176.600 -0.133 0.000 1.052 314 K CA 0.933 57.141 56.287 -0.132 0.000 0.948 314 K CB -0.166 32.198 32.500 -0.227 0.000 0.728 314 K HN 0.560 nan 8.250 nan 0.000 0.448 315 H N 0.388 119.539 119.070 0.134 0.000 2.363 315 H HA -0.083 4.473 4.556 0.000 0.000 0.301 315 H C 2.083 177.525 175.328 0.189 0.000 1.074 315 H CA 0.895 57.094 56.048 0.252 0.000 1.354 315 H CB -0.223 29.817 29.762 0.464 0.000 1.397 315 H HN 0.064 nan 8.280 nan 0.000 0.516 316 L N 1.624 122.963 121.223 0.193 0.000 2.012 316 L HA -0.144 4.196 4.340 0.001 0.000 0.210 316 L C 2.335 179.197 176.870 -0.012 0.000 1.073 316 L CA 1.844 56.688 54.840 0.008 0.000 0.748 316 L CB -0.601 41.438 42.059 -0.032 0.000 0.891 316 L HN 0.015 nan 8.230 nan 0.000 0.431 317 E N 0.078 120.274 120.200 -0.007 0.000 2.077 317 E HA -0.156 4.194 4.350 0.001 0.000 0.193 317 E C 2.151 178.703 176.600 -0.082 0.000 0.989 317 E CA 1.537 57.914 56.400 -0.038 0.000 0.800 317 E CB -0.526 29.149 29.700 -0.040 0.000 0.746 317 E HN 0.564 nan 8.360 nan 0.000 0.452 318 A N 0.487 123.223 122.820 -0.140 0.000 1.940 318 A HA -0.171 4.149 4.320 0.001 0.000 0.219 318 A C 2.224 179.666 177.584 -0.236 0.000 1.176 318 A CA 1.645 53.495 52.037 -0.312 0.000 0.631 318 A CB -0.743 17.868 19.000 -0.649 0.000 0.814 318 A HN 0.374 nan 8.150 nan 0.000 0.446 319 L N -0.439 120.785 121.223 0.002 0.000 2.056 319 L HA -0.057 4.283 4.340 0.001 0.000 0.207 319 L C 2.338 179.227 176.870 0.032 0.000 1.078 319 L CA 1.775 56.719 54.840 0.174 0.000 0.749 319 L CB -0.530 41.656 42.059 0.213 0.000 0.901 319 L HN 0.294 nan 8.230 nan 0.000 0.433 320 R N -0.396 120.099 120.500 -0.008 0.000 2.148 320 R HA -0.149 4.191 4.340 0.001 0.000 0.227 320 R C 2.276 178.539 176.300 -0.061 0.000 1.103 320 R CA 1.132 57.226 56.100 -0.009 0.000 0.983 320 R CB -0.214 30.092 30.300 0.010 0.000 0.874 320 R HN 0.434 nan 8.270 nan 0.000 0.451 321 K N 1.158 121.505 120.400 -0.088 0.000 2.007 321 K HA -0.189 4.131 4.320 0.001 0.000 0.206 321 K C 1.932 178.434 176.600 -0.162 0.000 1.047 321 K CA 1.406 57.625 56.287 -0.114 0.000 0.937 321 K CB -0.005 32.422 32.500 -0.122 0.000 0.718 321 K HN 0.102 nan 8.250 nan 0.000 0.438 322 E N 1.025 121.130 120.200 -0.158 0.000 2.130 322 E HA -0.202 4.149 4.350 0.001 0.000 0.196 322 E C 1.874 178.161 176.600 -0.521 0.000 0.998 322 E CA 1.730 58.013 56.400 -0.195 0.000 0.806 322 E CB -0.209 29.469 29.700 -0.036 0.000 0.738 322 E HN 0.570 nan 8.360 nan 0.000 0.459 323 I N -2.543 117.719 120.570 -0.514 0.000 3.728 323 I HA 0.133 4.304 4.170 0.001 0.000 0.307 323 I C 1.864 177.644 176.117 -0.561 0.000 1.276 323 I CA 0.282 61.055 61.300 -0.880 0.000 1.285 323 I CB 0.019 37.873 38.000 -0.245 0.000 1.038 323 I HN -0.022 nan 8.210 nan 0.000 0.445 324 E N 1.664 121.671 120.200 -0.322 0.000 2.110 324 E HA -0.189 4.161 4.350 0.001 0.000 0.193 324 E C 1.652 178.194 176.600 -0.095 0.000 0.988 324 E CA 1.276 57.593 56.400 -0.139 0.000 0.804 324 E CB 0.191 29.835 29.700 -0.094 0.000 0.745 324 E HN 0.447 nan 8.360 nan 0.000 0.458 325 E N -0.264 119.856 120.200 -0.134 0.000 2.511 325 E HA -0.017 4.333 4.350 0.001 0.000 0.196 325 E C -0.159 176.555 176.600 0.190 0.000 1.066 325 E CA 0.216 56.626 56.400 0.017 0.000 0.871 325 E CB -0.065 29.661 29.700 0.044 0.000 0.863 325 E HN 0.304 nan 8.360 nan 0.000 0.520 326 F N 2.743 122.726 119.950 0.054 0.000 2.471 326 F HA 0.121 4.648 4.527 -0.000 0.000 0.353 326 F C -1.234 174.599 175.800 0.055 0.000 1.113 326 F CA -2.318 55.716 58.000 0.058 0.000 1.262 326 F CB 0.212 39.253 39.000 0.069 0.000 1.146 326 F HN -0.117 nan 8.300 nan 0.000 0.578 327 P HA -0.042 nan 4.420 nan 0.000 0.270 327 P C 0.045 177.434 177.300 0.149 0.000 1.227 327 P CA -0.063 63.127 63.100 0.149 0.000 0.788 327 P CB 0.542 32.298 31.700 0.093 0.000 0.926 328 A N 1.127 124.013 122.820 0.110 0.000 2.019 328 A HA -0.163 4.158 4.320 0.001 0.000 0.219 328 A C 1.106 178.747 177.584 0.096 0.000 1.164 328 A CA 1.288 53.387 52.037 0.103 0.000 0.644 328 A CB -0.733 18.314 19.000 0.079 0.000 0.805 328 A HN 0.670 nan 8.150 nan 0.000 0.449 329 Q N 0.497 120.343 119.800 0.077 0.000 2.465 329 Q HA 0.505 4.846 4.340 0.001 0.000 0.237 329 Q C -1.063 174.960 176.000 0.038 0.000 1.051 329 Q CA -0.385 55.453 55.803 0.058 0.000 0.874 329 Q CB 1.182 29.945 28.738 0.043 0.000 1.207 329 Q HN 0.483 nan 8.270 nan 0.000 0.508 330 L N 2.868 124.110 121.223 0.031 0.000 2.514 330 L HA 0.026 4.366 4.340 0.001 0.000 0.280 330 L C 0.417 177.270 176.870 -0.029 0.000 1.223 330 L CA 0.134 54.949 54.840 -0.041 0.000 0.864 330 L CB -0.107 41.927 42.059 -0.042 0.000 1.118 330 L HN 0.678 nan 8.230 nan 0.000 0.494 331 N N 0.395 119.057 118.700 -0.064 0.000 2.531 331 N HA 0.127 4.867 4.740 0.001 0.000 0.290 331 N C 0.511 176.040 175.510 0.032 0.000 1.257 331 N CA -0.855 52.202 53.050 0.012 0.000 0.863 331 N CB 0.349 38.852 38.487 0.028 0.000 1.320 331 N HN 0.500 nan 8.380 nan 0.000 0.538 332 Y N 0.399 120.690 120.300 -0.015 0.000 2.096 332 Y HA -0.328 4.222 4.550 0.000 0.000 0.278 332 Y C 1.401 177.290 175.900 -0.018 0.000 1.192 332 Y CA 2.206 60.316 58.100 0.016 0.000 1.143 332 Y CB -0.358 38.129 38.460 0.044 0.000 0.963 332 Y HN 0.561 nan 8.280 nan 0.000 0.505 333 N N 0.258 119.037 118.700 0.132 0.000 2.120 333 N HA -0.208 4.532 4.740 0.001 0.000 0.188 333 N C 1.329 176.745 175.510 -0.157 0.000 1.024 333 N CA 1.354 54.407 53.050 0.004 0.000 0.852 333 N CB -0.464 38.070 38.487 0.079 0.000 1.003 333 N HN 0.516 nan 8.380 nan 0.000 0.424 334 N N 1.325 119.862 118.700 -0.271 0.000 2.036 334 N HA -0.121 4.619 4.740 0.001 0.000 0.195 334 N C 2.038 177.297 175.510 -0.418 0.000 1.037 334 N CA 0.994 53.664 53.050 -0.633 0.000 0.855 334 N CB -0.742 37.109 38.487 -1.059 0.000 1.033 334 N HN 0.073 nan 8.380 nan 0.000 0.423 335 V N 1.342 121.084 119.914 -0.286 0.000 2.323 335 V HA -0.100 4.021 4.120 0.001 0.000 0.244 335 V C 2.356 178.366 176.094 -0.140 0.000 1.041 335 V CA 1.191 63.400 62.300 -0.152 0.000 1.025 335 V CB -0.311 31.443 31.823 -0.114 0.000 0.656 335 V HN 0.233 nan 8.190 nan 0.000 0.451 336 M N -0.347 119.085 119.600 -0.281 0.000 2.288 336 M HA -0.015 4.465 4.480 0.001 0.000 0.266 336 M C 1.510 177.714 176.300 -0.161 0.000 1.072 336 M CA 1.402 56.523 55.300 -0.298 0.000 1.132 336 M CB -0.826 31.340 32.600 -0.723 0.000 1.386 336 M HN 0.377 nan 8.290 nan 0.000 0.432 337 D N -0.416 119.906 120.400 -0.131 0.000 2.423 337 D HA 0.054 4.695 4.640 0.001 0.000 0.212 337 D C 0.620 176.940 176.300 0.033 0.000 1.060 337 D CA 0.470 54.452 54.000 -0.031 0.000 0.872 337 D CB 0.357 41.154 40.800 -0.006 0.000 1.012 337 D HN 0.435 nan 8.370 nan 0.000 0.503 338 E N -0.115 120.123 120.200 0.064 0.000 2.734 338 E HA 0.288 4.639 4.350 0.001 0.000 0.211 338 E C 0.316 177.104 176.600 0.313 0.000 0.991 338 E CA -0.030 56.490 56.400 0.199 0.000 1.065 338 E CB 0.861 30.729 29.700 0.280 0.000 1.047 338 E HN 0.022 nan 8.360 nan 0.000 0.470 339 M N 1.394 121.116 119.600 0.203 0.000 3.189 339 M HA 0.167 4.647 4.480 0.001 0.000 0.365 339 M C -1.977 174.411 176.300 0.148 0.000 1.447 339 M CA -1.246 54.188 55.300 0.224 0.000 0.739 339 M CB 1.006 33.736 32.600 0.218 0.000 1.411 339 M HN -0.080 nan 8.290 nan 0.000 0.494 340 P HA -0.143 nan 4.420 nan 0.000 0.221 340 P C 1.268 178.634 177.300 0.111 0.000 1.150 340 P CA 1.193 64.350 63.100 0.095 0.000 0.800 340 P CB 0.048 31.799 31.700 0.085 0.000 0.787 341 F N 1.690 121.653 119.950 0.021 0.000 2.163 341 F HA 0.055 4.584 4.527 0.002 0.000 0.297 341 F C 2.449 178.262 175.800 0.022 0.000 1.094 341 F CA 1.225 59.228 58.000 0.004 0.000 1.290 341 F CB -0.975 38.032 39.000 0.011 0.000 1.017 341 F HN -0.093 nan 8.300 nan 0.000 0.483 342 A N -0.159 122.696 122.820 0.059 0.000 1.940 342 A HA -0.282 4.038 4.320 0.001 0.000 0.219 342 A C 2.172 179.722 177.584 -0.057 0.000 1.176 342 A CA 2.006 54.050 52.037 0.011 0.000 0.631 342 A CB -1.018 18.067 19.000 0.141 0.000 0.814 342 A HN 0.565 nan 8.150 nan 0.000 0.446 343 E N -0.450 119.727 120.200 -0.039 0.000 2.106 343 E HA -0.153 4.197 4.350 0.001 0.000 0.192 343 E C 2.203 178.727 176.600 -0.126 0.000 0.984 343 E CA 0.861 57.237 56.400 -0.040 0.000 0.806 343 E CB -0.092 29.599 29.700 -0.015 0.000 0.750 343 E HN 0.591 nan 8.360 nan 0.000 0.458 344 R N -0.309 120.049 120.500 -0.236 0.000 2.096 344 R HA -0.109 4.232 4.340 0.001 0.000 0.235 344 R C 2.481 178.509 176.300 -0.454 0.000 1.127 344 R CA 1.353 57.234 56.100 -0.364 0.000 0.968 344 R CB -0.424 29.618 30.300 -0.431 0.000 0.861 344 R HN 0.332 nan 8.270 nan 0.000 0.440 345 C N -0.076 118.935 119.300 -0.481 0.000 2.453 345 C HA -0.056 4.405 4.460 0.001 0.000 0.277 345 C C 2.941 177.968 174.990 0.061 0.000 1.262 345 C CA 0.833 59.698 59.018 -0.254 0.000 1.718 345 C CB -0.917 26.762 27.740 -0.103 0.000 2.031 345 C HN 0.602 nan 8.230 nan 0.000 0.480 346 A N 0.611 123.459 122.820 0.047 0.000 1.865 346 A HA -0.228 4.092 4.320 0.001 0.000 0.217 346 A C 2.190 179.827 177.584 0.088 0.000 1.191 346 A CA 1.774 53.885 52.037 0.125 0.000 0.623 346 A CB -0.587 18.490 19.000 0.129 0.000 0.826 346 A HN 0.667 nan 8.150 nan 0.000 0.444 347 R N -0.912 119.573 120.500 -0.024 0.000 2.096 347 R HA -0.144 4.197 4.340 0.001 0.000 0.235 347 R C 2.262 178.427 176.300 -0.225 0.000 1.127 347 R CA 1.557 57.582 56.100 -0.124 0.000 0.968 347 R CB -0.213 29.882 30.300 -0.341 0.000 0.861 347 R HN 0.674 nan 8.270 nan 0.000 0.440 348 E N 0.407 120.437 120.200 -0.283 0.000 2.152 348 E HA -0.076 4.274 4.350 0.001 0.000 0.192 348 E C 1.576 178.115 176.600 -0.101 0.000 0.983 348 E CA 1.430 57.605 56.400 -0.374 0.000 0.818 348 E CB 0.060 29.319 29.700 -0.735 0.000 0.758 348 E HN 0.090 nan 8.360 nan 0.000 0.467 349 S N 0.158 115.989 115.700 0.219 0.000 2.370 349 S HA -0.137 4.333 4.470 0.001 0.000 0.226 349 S C 1.903 176.524 174.600 0.036 0.000 1.033 349 S CA 1.400 59.769 58.200 0.282 0.000 1.011 349 S CB -0.337 63.099 63.200 0.393 0.000 0.852 349 S HN 0.332 nan 8.310 nan 0.000 0.457 350 I N 0.980 121.594 120.570 0.073 0.000 2.394 350 I HA -0.123 4.047 4.170 0.001 0.000 0.251 350 I C 2.777 178.946 176.117 0.087 0.000 1.136 350 I CA 0.825 62.169 61.300 0.073 0.000 1.425 350 I CB -0.263 37.776 38.000 0.065 0.000 1.079 350 I HN 0.149 nan 8.210 nan 0.000 0.425 351 R N 1.443 121.961 120.500 0.030 0.000 2.070 351 R HA -0.151 4.189 4.340 0.001 0.000 0.233 351 R C 2.388 178.537 176.300 -0.251 0.000 1.137 351 R CA 1.692 57.611 56.100 -0.301 0.000 0.945 351 R CB -0.424 29.595 30.300 -0.468 0.000 0.845 351 R HN 0.286 nan 8.270 nan 0.000 0.430 352 R N 0.058 120.428 120.500 -0.216 0.000 2.075 352 R HA -0.057 4.283 4.340 0.001 0.000 0.232 352 R C -0.251 176.002 176.300 -0.078 0.000 1.126 352 R CA 1.551 57.535 56.100 -0.194 0.000 0.963 352 R CB 0.155 30.365 30.300 -0.150 0.000 0.858 352 R HN 0.165 nan 8.270 nan 0.000 0.435 353 D N 1.606 121.890 120.400 -0.194 0.000 2.443 353 D HA 0.240 4.881 4.640 0.001 0.000 0.281 353 D C -2.558 173.752 176.300 0.017 0.000 1.210 353 D CA -1.384 52.523 54.000 -0.154 0.000 0.875 353 D CB 1.767 42.212 40.800 -0.591 0.000 1.125 353 D HN 0.201 nan 8.370 nan 0.000 0.503 354 P HA 0.172 nan 4.420 nan 0.000 0.276 354 P C -2.091 175.281 177.300 0.120 0.000 1.230 354 P CA -1.193 61.958 63.100 0.085 0.000 0.776 354 P CB 1.106 32.826 31.700 0.034 0.000 0.888 355 P HA 0.044 nan 4.420 nan 0.000 0.222 355 P C 0.176 177.566 177.300 0.150 0.000 1.153 355 P CA 1.213 64.412 63.100 0.166 0.000 0.798 355 P CB 0.293 32.093 31.700 0.165 0.000 0.796 356 L N 0.122 121.410 121.223 0.109 0.000 2.262 356 L HA 0.245 4.585 4.340 0.001 0.000 0.288 356 L C 1.386 178.295 176.870 0.066 0.000 1.035 356 L CA -0.475 54.432 54.840 0.112 0.000 0.820 356 L CB 1.265 43.399 42.059 0.125 0.000 1.204 356 L HN -0.100 nan 8.230 nan 0.000 0.424 357 L N 2.852 124.128 121.223 0.088 0.000 2.179 357 L HA 0.102 4.442 4.340 0.001 0.000 0.208 357 L C 0.526 177.407 176.870 0.019 0.000 1.096 357 L CA 1.122 55.992 54.840 0.050 0.000 0.779 357 L CB 0.045 42.146 42.059 0.070 0.000 0.922 357 L HN 0.587 nan 8.230 nan 0.000 0.443 358 M N 0.365 119.991 119.600 0.044 0.000 2.271 358 M HA 0.469 4.950 4.480 0.001 0.000 0.285 358 M C -1.722 174.570 176.300 -0.013 0.000 1.059 358 M CA -0.155 55.152 55.300 0.011 0.000 0.940 358 M CB 1.893 34.547 32.600 0.091 0.000 1.636 358 M HN -0.162 nan 8.290 nan 0.000 0.460 359 L N 5.578 126.748 121.223 -0.089 0.000 2.317 359 L HA 0.728 5.068 4.340 0.001 0.000 0.281 359 L C -0.697 176.181 176.870 0.014 0.000 1.024 359 L CA -0.578 54.258 54.840 -0.006 0.000 0.810 359 L CB 1.794 43.912 42.059 0.098 0.000 1.240 359 L HN 0.765 nan 8.230 nan 0.000 0.427 360 M N 3.029 122.715 119.600 0.143 0.000 2.619 360 M HA 0.650 5.131 4.480 0.001 0.000 0.297 360 M C -0.977 175.390 176.300 0.112 0.000 1.229 360 M CA -0.857 54.534 55.300 0.152 0.000 0.860 360 M CB 2.927 35.517 32.600 -0.017 0.000 1.741 360 M HN 0.464 nan 8.290 nan 0.000 0.462 361 R N 1.054 121.597 120.500 0.072 0.000 2.774 361 R HA 0.536 4.876 4.340 0.001 0.000 0.272 361 R C -1.404 174.866 176.300 -0.051 0.000 1.000 361 R CA -1.084 54.969 56.100 -0.079 0.000 0.906 361 R CB 1.984 32.128 30.300 -0.261 0.000 1.227 361 R HN 0.463 nan 8.270 nan 0.000 0.468 362 K N 0.991 121.358 120.400 -0.055 0.000 2.227 362 K HA 0.244 4.564 4.320 0.001 0.000 0.280 362 K C -0.681 175.904 176.600 -0.026 0.000 1.041 362 K CA -0.395 55.872 56.287 -0.034 0.000 0.905 362 K CB 1.066 33.554 32.500 -0.020 0.000 1.068 362 K HN 0.354 nan 8.250 nan 0.000 0.470 363 V N 7.236 127.141 119.914 -0.015 0.000 2.415 363 V HA 0.025 4.145 4.120 0.001 0.000 0.267 363 V C 1.059 177.154 176.094 0.002 0.000 1.042 363 V CA 0.042 62.335 62.300 -0.011 0.000 1.000 363 V CB 0.596 32.419 31.823 -0.000 0.000 1.015 363 V HN 0.837 nan 8.190 nan 0.000 0.478 364 M N 3.404 123.006 119.600 0.004 0.000 2.510 364 M HA 0.359 4.839 4.480 0.001 0.000 0.256 364 M C 0.625 176.936 176.300 0.019 0.000 1.132 364 M CA 0.555 55.867 55.300 0.021 0.000 1.105 364 M CB 0.071 32.694 32.600 0.039 0.000 1.375 364 M HN 0.682 nan 8.290 nan 0.000 0.477 365 A N 0.182 123.008 122.820 0.011 0.000 2.549 365 A HA 0.525 4.846 4.320 0.001 0.000 0.297 365 A C -1.218 176.373 177.584 0.013 0.000 1.061 365 A CA -0.885 51.160 52.037 0.013 0.000 0.690 365 A CB 0.909 19.917 19.000 0.013 0.000 1.287 365 A HN 0.157 nan 8.150 nan 0.000 0.402 366 D N 0.414 120.824 120.400 0.018 0.000 2.629 366 D HA 0.307 4.947 4.640 0.001 0.000 0.228 366 D C -0.193 176.120 176.300 0.023 0.000 1.127 366 D CA 1.129 55.143 54.000 0.023 0.000 0.855 366 D CB 0.550 41.366 40.800 0.026 0.000 1.180 366 D HN 0.270 nan 8.370 nan 0.000 0.484 367 V N 2.156 122.087 119.914 0.029 0.000 2.841 367 V HA 0.224 4.344 4.120 0.001 0.000 0.310 367 V C -0.027 176.096 176.094 0.049 0.000 1.090 367 V CA -1.041 61.278 62.300 0.031 0.000 0.930 367 V CB 2.428 34.263 31.823 0.021 0.000 1.014 367 V HN 0.310 nan 8.190 nan 0.000 0.425 368 K N 2.887 123.316 120.400 0.048 0.000 2.297 368 K HA 0.596 4.917 4.320 0.001 0.000 0.286 368 K C -1.161 175.483 176.600 0.074 0.000 1.053 368 K CA 0.042 56.364 56.287 0.058 0.000 0.940 368 K CB 0.906 33.431 32.500 0.042 0.000 1.019 368 K HN 0.426 nan 8.250 nan 0.000 0.475 369 V N 4.817 124.792 119.914 0.102 0.000 2.525 369 V HA 0.536 4.657 4.120 0.001 0.000 0.299 369 V C 0.875 177.051 176.094 0.137 0.000 1.034 369 V CA -0.243 62.130 62.300 0.121 0.000 0.863 369 V CB 0.740 32.644 31.823 0.134 0.000 0.999 369 V HN 1.014 nan 8.190 nan 0.000 0.423 370 G N 5.014 113.868 108.800 0.090 0.000 2.660 370 G HA2 -0.350 3.611 3.960 0.001 0.000 0.321 370 G HA3 -0.350 3.611 3.960 0.001 0.000 0.321 370 G C 1.099 175.963 174.900 -0.061 0.000 1.246 370 G CA 1.112 46.232 45.100 0.034 0.000 1.000 370 G HN 1.639 nan 8.290 nan 0.000 0.550 371 S N -0.432 115.121 115.700 -0.245 0.000 2.575 371 S HA 0.499 4.970 4.470 0.001 0.000 0.215 371 S C 0.533 174.876 174.600 -0.429 0.000 0.966 371 S CA 0.499 58.471 58.200 -0.380 0.000 0.911 371 S CB 0.022 62.931 63.200 -0.486 0.000 0.780 371 S HN 0.627 nan 8.310 nan 0.000 0.514 372 Y N 0.142 120.461 120.300 0.031 0.000 2.602 372 Y HA 0.686 5.236 4.550 0.001 0.000 0.330 372 Y C -0.122 175.794 175.900 0.028 0.000 1.114 372 Y CA -1.433 56.685 58.100 0.031 0.000 1.182 372 Y CB 1.349 39.830 38.460 0.036 0.000 1.305 372 Y HN -0.143 nan 8.280 nan 0.000 0.502 373 V N 2.246 122.290 119.914 0.217 0.000 2.448 373 V HA 0.359 4.480 4.120 0.001 0.000 0.295 373 V C -0.701 175.455 176.094 0.104 0.000 1.025 373 V CA -0.972 61.404 62.300 0.126 0.000 0.859 373 V CB 1.417 33.291 31.823 0.085 0.000 0.988 373 V HN 0.487 nan 8.190 nan 0.000 0.431 374 V N 7.673 127.633 119.914 0.077 0.000 2.364 374 V HA 0.340 4.461 4.120 0.001 0.000 0.272 374 V C -1.984 174.131 176.094 0.036 0.000 1.036 374 V CA -1.604 60.724 62.300 0.047 0.000 0.880 374 V CB 1.416 33.263 31.823 0.040 0.000 0.991 374 V HN 0.735 nan 8.190 nan 0.000 0.460 375 P HA 0.166 nan 4.420 nan 0.000 0.278 375 P C -0.402 176.910 177.300 0.020 0.000 1.238 375 P CA -0.716 62.400 63.100 0.026 0.000 0.794 375 P CB 0.892 32.607 31.700 0.025 0.000 0.955 376 K N 1.335 121.746 120.400 0.019 0.000 2.530 376 K HA 0.082 4.402 4.320 0.001 0.000 0.280 376 K C 1.104 177.713 176.600 0.015 0.000 1.004 376 K CA 1.333 57.630 56.287 0.016 0.000 1.071 376 K CB -0.801 31.709 32.500 0.017 0.000 0.876 376 K HN 0.808 nan 8.250 nan 0.000 0.487 377 G N 3.104 111.911 108.800 0.013 0.000 2.279 377 G HA2 -0.216 3.745 3.960 0.001 0.000 0.223 377 G HA3 -0.216 3.745 3.960 0.001 0.000 0.223 377 G C -0.277 174.630 174.900 0.012 0.000 1.015 377 G CA 0.109 45.217 45.100 0.012 0.000 0.621 377 G HN 0.711 nan 8.290 nan 0.000 0.506 378 D N 0.616 121.025 120.400 0.014 0.000 2.362 378 D HA 0.519 5.159 4.640 0.001 0.000 0.242 378 D C 0.915 177.223 176.300 0.013 0.000 1.132 378 D CA -0.032 53.978 54.000 0.017 0.000 0.907 378 D CB 0.781 41.590 40.800 0.014 0.000 1.195 378 D HN 0.349 nan 8.370 nan 0.000 0.429 379 I N 1.876 122.460 120.570 0.024 0.000 2.428 379 I HA 0.223 4.393 4.170 0.001 0.000 0.289 379 I C 0.362 176.495 176.117 0.026 0.000 1.019 379 I CA -0.346 60.966 61.300 0.019 0.000 1.351 379 I CB 0.926 38.948 38.000 0.038 0.000 1.412 379 I HN 0.188 nan 8.210 nan 0.000 0.513 380 I N 5.722 126.321 120.570 0.049 0.000 2.607 380 I HA 0.761 4.932 4.170 0.001 0.000 0.305 380 I C -0.549 175.655 176.117 0.144 0.000 0.995 380 I CA -0.301 61.049 61.300 0.084 0.000 1.148 380 I CB 1.436 39.512 38.000 0.125 0.000 1.323 380 I HN 0.675 nan 8.210 nan 0.000 0.461 381 A N 5.851 128.651 122.820 -0.034 0.000 2.486 381 A HA 0.628 4.948 4.320 0.001 0.000 0.300 381 A C -1.670 175.517 177.584 -0.661 0.000 1.048 381 A CA -0.475 51.398 52.037 -0.273 0.000 0.696 381 A CB 1.422 20.305 19.000 -0.194 0.000 1.278 381 A HN 0.775 nan 8.150 nan 0.000 0.405 382 C N 1.577 120.157 119.300 -1.199 0.000 2.369 382 C HA 0.788 5.249 4.460 0.001 0.000 0.322 382 C C 0.348 175.013 174.990 -0.541 0.000 1.258 382 C CA -0.214 58.224 59.018 -0.966 0.000 1.487 382 C CB 0.415 27.185 27.740 -1.616 0.000 2.165 382 C HN 1.000 nan 8.230 nan 0.000 0.483 383 S N 6.444 121.967 115.700 -0.295 0.000 2.423 383 S HA 0.425 4.895 4.470 0.001 0.000 0.317 383 S C -1.555 172.918 174.600 -0.212 0.000 1.065 383 S CA -1.121 56.971 58.200 -0.181 0.000 1.111 383 S CB 1.052 64.207 63.200 -0.075 0.000 0.968 383 S HN 0.720 nan 8.310 nan 0.000 0.474 384 P HA -0.141 nan 4.420 nan 0.000 0.216 384 P C 1.497 178.459 177.300 -0.563 0.000 1.150 384 P CA 0.583 63.299 63.100 -0.640 0.000 0.843 384 P CB 0.129 31.527 31.700 -0.502 0.000 0.787 385 L N -1.040 120.059 121.223 -0.205 0.000 2.017 385 L HA -0.145 4.195 4.340 0.001 0.000 0.208 385 L C 2.138 179.053 176.870 0.075 0.000 1.073 385 L CA 1.808 56.629 54.840 -0.032 0.000 0.745 385 L CB -1.480 40.547 42.059 -0.054 0.000 0.894 385 L HN -0.117 nan 8.230 nan 0.000 0.432 386 L N -1.113 120.119 121.223 0.014 0.000 2.027 386 L HA -0.134 4.207 4.340 0.001 0.000 0.206 386 L C 2.485 179.449 176.870 0.157 0.000 1.074 386 L CA 2.090 56.980 54.840 0.084 0.000 0.745 386 L CB -0.940 41.165 42.059 0.078 0.000 0.898 386 L HN 0.298 nan 8.230 nan 0.000 0.433 387 S N -1.052 114.718 115.700 0.116 0.000 2.382 387 S HA -0.173 4.297 4.470 0.001 0.000 0.228 387 S C 1.737 176.566 174.600 0.382 0.000 1.027 387 S CA 1.120 59.478 58.200 0.263 0.000 0.991 387 S CB -0.605 62.814 63.200 0.365 0.000 0.823 387 S HN 0.578 nan 8.310 nan 0.000 0.469 388 H N 0.337 119.439 119.070 0.054 0.000 2.559 388 H HA 0.121 4.678 4.556 0.001 0.000 0.273 388 H C 1.058 176.116 175.328 -0.450 0.000 1.000 388 H CA 0.643 56.452 56.048 -0.398 0.000 1.195 388 H CB -0.167 29.305 29.762 -0.483 0.000 1.368 388 H HN 0.544 nan 8.280 nan 0.000 0.592 389 H N -0.648 118.511 119.070 0.148 0.000 2.784 389 H HA 0.044 4.600 4.556 0.001 0.000 0.273 389 H C 0.103 175.534 175.328 0.173 0.000 1.112 389 H CA -0.246 55.882 56.048 0.132 0.000 1.162 389 H CB 1.119 30.918 29.762 0.061 0.000 1.586 389 H HN 0.304 nan 8.280 nan 0.000 0.548 390 D N 1.970 122.553 120.400 0.305 0.000 2.434 390 D HA -0.061 4.579 4.640 0.001 0.000 0.252 390 D C 0.638 177.049 176.300 0.184 0.000 1.185 390 D CA 0.288 54.418 54.000 0.217 0.000 0.886 390 D CB 1.045 41.960 40.800 0.192 0.000 1.148 390 D HN 0.369 nan 8.370 nan 0.000 0.483 391 E N 2.484 122.758 120.200 0.123 0.000 2.347 391 E HA -0.150 4.200 4.350 0.001 0.000 0.196 391 E C 1.476 178.104 176.600 0.046 0.000 1.008 391 E CA 0.392 56.848 56.400 0.093 0.000 0.852 391 E CB 0.305 30.049 29.700 0.074 0.000 0.783 391 E HN 0.653 nan 8.360 nan 0.000 0.505 392 E N 0.459 120.674 120.200 0.026 0.000 2.076 392 E HA -0.113 4.237 4.350 0.001 0.000 0.190 392 E C 1.926 178.460 176.600 -0.109 0.000 0.979 392 E CA 0.862 57.253 56.400 -0.015 0.000 0.807 392 E CB 0.028 29.738 29.700 0.017 0.000 0.761 392 E HN 0.192 nan 8.360 nan 0.000 0.454 393 A N 0.185 122.893 122.820 -0.186 0.000 1.930 393 A HA 0.046 4.366 4.320 0.001 0.000 0.215 393 A C 0.463 177.527 177.584 -0.866 0.000 1.176 393 A CA 0.567 52.269 52.037 -0.559 0.000 0.632 393 A CB -0.004 18.616 19.000 -0.634 0.000 0.819 393 A HN 0.259 nan 8.150 nan 0.000 0.445 394 F N -0.187 119.749 119.950 -0.024 0.000 2.824 394 F HA 0.362 4.890 4.527 0.000 0.000 0.375 394 F C -2.867 172.908 175.800 -0.041 0.000 1.190 394 F CA -2.483 55.485 58.000 -0.054 0.000 1.180 394 F CB 1.334 40.280 39.000 -0.089 0.000 1.477 394 F HN -0.095 nan 8.300 nan 0.000 0.542 395 P HA -0.005 nan 4.420 nan 0.000 0.268 395 P C 0.121 177.455 177.300 0.056 0.000 1.204 395 P CA 0.314 63.444 63.100 0.050 0.000 0.768 395 P CB 0.581 32.291 31.700 0.017 0.000 0.842 396 E N 2.693 122.927 120.200 0.057 0.000 2.230 396 E HA -0.186 4.164 4.350 0.001 0.000 0.206 396 E C -1.251 175.380 176.600 0.051 0.000 1.309 396 E CA -0.223 56.209 56.400 0.053 0.000 0.697 396 E CB -0.396 29.327 29.700 0.039 0.000 1.146 396 E HN 0.383 nan 8.360 nan 0.000 0.363 397 P HA -0.175 nan 4.420 nan 0.000 0.222 397 P C 0.848 178.137 177.300 -0.019 0.000 1.147 397 P CA 0.692 63.781 63.100 -0.017 0.000 0.790 397 P CB 0.160 31.839 31.700 -0.034 0.000 0.780 398 R N -0.274 120.279 120.500 0.090 0.000 2.307 398 R HA 0.055 4.395 4.340 0.001 0.000 0.199 398 R C 1.385 177.716 176.300 0.052 0.000 1.000 398 R CA 0.047 56.204 56.100 0.095 0.000 1.023 398 R CB -0.760 29.608 30.300 0.112 0.000 0.908 398 R HN 0.279 nan 8.270 nan 0.000 0.473 399 R N 0.551 121.070 120.500 0.032 0.000 2.298 399 R HA -0.002 4.338 4.340 0.001 0.000 0.310 399 R C -0.967 175.338 176.300 0.009 0.000 1.068 399 R CA -0.408 55.713 56.100 0.035 0.000 0.957 399 R CB 0.346 30.661 30.300 0.026 0.000 1.003 399 R HN -0.030 nan 8.270 nan 0.000 0.454 400 W N 6.361 127.536 121.300 -0.210 0.000 2.387 400 W HA 0.134 4.795 4.660 0.001 0.000 0.310 400 W C -0.940 175.413 176.519 -0.277 0.000 1.181 400 W CA -0.278 56.841 57.345 -0.376 0.000 1.333 400 W CB 0.630 29.660 29.460 -0.717 0.000 1.286 400 W HN 0.459 nan 8.180 nan 0.000 0.455 401 D N 8.744 128.785 120.400 -0.599 0.000 2.389 401 D HA 0.258 4.898 4.640 0.001 0.000 0.256 401 D C -1.620 174.191 176.300 -0.816 0.000 1.239 401 D CA -2.319 51.329 54.000 -0.586 0.000 0.925 401 D CB 1.980 42.643 40.800 -0.229 0.000 1.145 401 D HN 0.129 nan 8.370 nan 0.000 0.542 402 P HA -0.063 nan 4.420 nan 0.000 0.225 402 P C 0.737 177.763 177.300 -0.455 0.000 1.148 402 P CA 0.641 63.156 63.100 -0.974 0.000 0.779 402 P CB 0.633 31.595 31.700 -1.229 0.000 0.780 403 E N -0.206 119.847 120.200 -0.245 0.000 2.479 403 E HA 0.013 4.364 4.350 0.001 0.000 0.193 403 E C 1.033 177.577 176.600 -0.093 0.000 1.049 403 E CA -0.016 56.354 56.400 -0.049 0.000 0.870 403 E CB -0.181 29.575 29.700 0.092 0.000 0.944 403 E HN 0.486 nan 8.360 nan 0.000 0.492 404 R N 1.376 121.778 120.500 -0.163 0.000 2.734 404 R HA 0.153 4.493 4.340 0.001 0.000 0.266 404 R C -0.678 175.558 176.300 -0.106 0.000 1.044 404 R CA 0.141 56.173 56.100 -0.114 0.000 1.128 404 R CB 0.283 30.520 30.300 -0.105 0.000 1.010 404 R HN -0.327 nan 8.270 nan 0.000 0.461 405 D N 0.378 120.731 120.400 -0.077 0.000 2.374 405 D HA 0.134 4.774 4.640 0.001 0.000 0.239 405 D C -0.418 175.830 176.300 -0.086 0.000 0.991 405 D CA -0.749 53.204 54.000 -0.078 0.000 0.960 405 D CB 1.282 42.044 40.800 -0.063 0.000 1.284 405 D HN 0.603 nan 8.370 nan 0.000 0.512 406 E N -0.382 119.762 120.200 -0.092 0.000 2.391 406 E HA 0.284 4.635 4.350 0.001 0.000 0.255 406 E C -0.248 176.237 176.600 -0.192 0.000 1.187 406 E CA -0.302 55.983 56.400 -0.191 0.000 0.941 406 E CB 1.145 30.771 29.700 -0.124 0.000 1.010 406 E HN 0.271 nan 8.360 nan 0.000 0.458 407 K N 0.153 120.390 120.400 -0.272 0.000 2.562 407 K HA 0.212 4.533 4.320 0.001 0.000 0.218 407 K C -0.934 175.571 176.600 -0.159 0.000 1.374 407 K CA -0.092 56.085 56.287 -0.182 0.000 0.996 407 K CB 1.608 33.999 32.500 -0.181 0.000 1.127 407 K HN 0.287 nan 8.250 nan 0.000 0.603 408 V N 1.918 121.695 119.914 -0.228 0.000 2.656 408 V HA 0.189 4.309 4.120 0.001 0.000 0.307 408 V C -0.459 175.554 176.094 -0.135 0.000 1.051 408 V CA -1.088 61.092 62.300 -0.199 0.000 0.893 408 V CB 1.840 33.435 31.823 -0.380 0.000 0.999 408 V HN 0.123 nan 8.190 nan 0.000 0.426 409 E N 2.781 122.943 120.200 -0.063 0.000 2.366 409 E HA 0.356 4.706 4.350 0.001 0.000 0.266 409 E C 1.086 177.707 176.600 0.035 0.000 1.015 409 E CA 0.959 57.359 56.400 0.000 0.000 0.906 409 E CB 0.518 30.236 29.700 0.029 0.000 0.979 409 E HN 1.140 nan 8.360 nan 0.000 0.443 410 G N 3.065 111.921 108.800 0.095 0.000 2.143 410 G HA2 -0.343 3.617 3.960 0.001 0.000 0.249 410 G HA3 -0.343 3.617 3.960 0.001 0.000 0.249 410 G C 0.756 175.840 174.900 0.307 0.000 0.981 410 G CA 0.450 45.656 45.100 0.176 0.000 0.665 410 G HN 0.730 nan 8.290 nan 0.000 0.528 411 A N -0.578 122.389 122.820 0.246 0.000 1.970 411 A HA 0.511 4.831 4.320 0.001 0.000 0.216 411 A C 0.979 178.962 177.584 0.666 0.000 1.170 411 A CA 1.154 53.417 52.037 0.376 0.000 0.645 411 A CB -0.072 18.983 19.000 0.092 0.000 0.816 411 A HN 1.283 nan 8.150 nan 0.000 0.447 412 F N 1.378 121.577 119.950 0.414 0.000 2.472 412 F HA 0.426 4.954 4.527 0.002 0.000 0.364 412 F C 0.554 176.509 175.800 0.258 0.000 1.090 412 F CA -0.609 57.569 58.000 0.297 0.000 1.188 412 F CB 0.611 39.679 39.000 0.113 0.000 1.105 412 F HN 0.243 nan 8.300 nan 0.000 0.536 413 I N 3.308 123.729 120.570 -0.247 0.000 3.621 413 I HA 0.387 4.557 4.170 0.001 0.000 0.325 413 I C 1.293 177.098 176.117 -0.520 0.000 1.554 413 I CA -0.139 60.930 61.300 -0.385 0.000 1.053 413 I CB 0.204 38.005 38.000 -0.333 0.000 1.302 413 I HN 0.639 nan 8.210 nan 0.000 0.518 414 G N 1.513 109.649 108.800 -1.107 0.000 2.462 414 G HA2 -0.140 3.820 3.960 0.001 0.000 0.220 414 G HA3 -0.140 3.820 3.960 0.001 0.000 0.220 414 G C 0.816 175.368 174.900 -0.579 0.000 1.121 414 G CA 0.891 45.498 45.100 -0.822 0.000 0.758 414 G HN 0.505 nan 8.290 nan 0.000 0.559 415 F N 0.985 120.831 119.950 -0.174 0.000 2.772 415 F HA 0.430 4.957 4.527 0.000 0.000 0.302 415 F C 1.638 177.428 175.800 -0.016 0.000 1.136 415 F CA -0.099 57.907 58.000 0.010 0.000 1.322 415 F CB 0.559 39.625 39.000 0.110 0.000 0.967 415 F HN 0.360 nan 8.300 nan 0.000 0.513 416 G N 1.523 110.334 108.800 0.017 0.000 2.601 416 G HA2 0.091 4.052 3.960 0.001 0.000 0.261 416 G HA3 0.091 4.052 3.960 0.001 0.000 0.261 416 G C -0.376 174.305 174.900 -0.365 0.000 1.289 416 G CA -0.298 44.768 45.100 -0.057 0.000 0.920 416 G HN 1.094 nan 8.290 nan 0.000 0.571 417 A N -2.918 119.671 122.820 -0.385 0.000 2.522 417 A HA 0.986 5.307 4.320 0.001 0.000 0.291 417 A C 1.256 178.854 177.584 0.023 0.000 1.039 417 A CA 1.179 53.003 52.037 -0.355 0.000 0.643 417 A CB 0.412 18.904 19.000 -0.846 0.000 1.310 417 A HN 3.176 nan 8.150 nan 0.000 0.436 418 G N -0.784 108.055 108.800 0.065 0.000 2.583 418 G HA2 -0.074 3.887 3.960 0.001 0.000 0.292 418 G HA3 -0.074 3.887 3.960 0.001 0.000 0.292 418 G C 1.198 176.148 174.900 0.084 0.000 1.203 418 G CA 1.389 46.567 45.100 0.130 0.000 0.987 418 G HN 1.873 nan 8.290 nan 0.000 0.554 419 V N 0.771 120.721 119.914 0.060 0.000 2.392 419 V HA -0.101 4.020 4.120 0.001 0.000 0.249 419 V C 1.742 177.670 176.094 -0.277 0.000 1.059 419 V CA 2.619 64.845 62.300 -0.122 0.000 1.051 419 V CB -0.472 31.263 31.823 -0.147 0.000 0.658 419 V HN 0.676 nan 8.190 nan 0.000 0.455 420 H N 0.060 119.218 119.070 0.148 0.000 2.492 420 H HA 0.224 4.780 4.556 0.001 0.000 0.264 420 H C 0.571 176.015 175.328 0.192 0.000 1.150 420 H CA -0.438 55.715 56.048 0.175 0.000 0.962 420 H CB 0.174 30.066 29.762 0.216 0.000 1.766 420 H HN 0.594 nan 8.280 nan 0.000 0.589 421 K N 0.172 120.690 120.400 0.198 0.000 2.440 421 K HA 0.042 4.362 4.320 0.001 0.000 0.270 421 K C 0.398 177.107 176.600 0.182 0.000 0.980 421 K CA -0.306 56.080 56.287 0.165 0.000 0.953 421 K CB 0.768 33.320 32.500 0.086 0.000 0.925 421 K HN 0.069 nan 8.250 nan 0.000 0.497 422 C N 4.799 124.228 119.300 0.214 0.000 2.633 422 C HA 0.093 4.553 4.460 0.001 0.000 0.415 422 C C 1.770 176.847 174.990 0.145 0.000 1.393 422 C CA -0.556 58.602 59.018 0.233 0.000 1.700 422 C CB -1.593 26.360 27.740 0.355 0.000 2.541 422 C HN 0.960 nan 8.230 nan 0.000 0.603 423 I N 3.521 124.176 120.570 0.143 0.000 3.226 423 I HA 0.298 4.468 4.170 0.001 0.000 0.277 423 I C 1.673 177.867 176.117 0.128 0.000 1.243 423 I CA 1.209 62.571 61.300 0.103 0.000 1.459 423 I CB -0.420 37.627 38.000 0.079 0.000 1.093 423 I HN 0.680 nan 8.210 nan 0.000 0.453 424 G N 0.738 109.643 108.800 0.175 0.000 3.088 424 G HA2 -0.036 3.924 3.960 0.001 0.000 0.217 424 G HA3 -0.036 3.924 3.960 0.001 0.000 0.217 424 G C 1.377 176.401 174.900 0.207 0.000 1.159 424 G CA 0.195 45.438 45.100 0.238 0.000 0.760 424 G HN 0.489 nan 8.290 nan 0.000 0.550 425 Q N 0.800 120.621 119.800 0.035 0.000 2.096 425 Q HA -0.217 4.123 4.340 0.001 0.000 0.208 425 Q C 2.178 178.102 176.000 -0.127 0.000 0.993 425 Q CA 1.912 57.532 55.803 -0.305 0.000 0.862 425 Q CB -0.134 28.173 28.738 -0.718 0.000 0.915 425 Q HN 0.434 nan 8.270 nan 0.000 0.416 426 K N -0.651 119.779 120.400 0.050 0.000 2.097 426 K HA -0.123 4.197 4.320 0.001 0.000 0.205 426 K C 1.929 178.753 176.600 0.374 0.000 1.050 426 K CA 1.132 57.552 56.287 0.221 0.000 0.938 426 K CB -0.215 32.458 32.500 0.287 0.000 0.718 426 K HN 0.212 nan 8.250 nan 0.000 0.442 427 F N 1.455 121.576 119.950 0.284 0.000 2.163 427 F HA -0.015 4.512 4.527 0.001 0.000 0.297 427 F C 2.090 177.890 175.800 -0.001 0.000 1.094 427 F CA 1.475 59.539 58.000 0.106 0.000 1.290 427 F CB -0.717 38.411 39.000 0.214 0.000 1.017 427 F HN -0.026 nan 8.300 nan 0.000 0.483 428 G N 0.836 109.630 108.800 -0.009 0.000 2.446 428 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 428 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 428 G C 1.781 176.628 174.900 -0.088 0.000 1.168 428 G CA 1.130 46.182 45.100 -0.080 0.000 0.771 428 G HN 0.429 nan 8.290 nan 0.000 0.551 429 L N -0.333 120.886 121.223 -0.006 0.000 2.217 429 L HA 0.059 4.400 4.340 0.001 0.000 0.211 429 L C 2.659 179.494 176.870 -0.058 0.000 1.107 429 L CA 0.154 55.001 54.840 0.013 0.000 0.783 429 L CB -0.327 41.759 42.059 0.045 0.000 0.919 429 L HN 0.213 nan 8.230 nan 0.000 0.442 430 L N -0.135 121.007 121.223 -0.136 0.000 2.017 430 L HA -0.256 4.084 4.340 0.001 0.000 0.208 430 L C 2.615 179.335 176.870 -0.250 0.000 1.073 430 L CA 1.804 56.516 54.840 -0.213 0.000 0.745 430 L CB -0.382 41.417 42.059 -0.433 0.000 0.894 430 L HN 0.240 nan 8.230 nan 0.000 0.432 431 Q N -1.256 118.316 119.800 -0.381 0.000 2.061 431 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 431 Q C 2.192 178.085 176.000 -0.178 0.000 0.984 431 Q CA 2.069 57.669 55.803 -0.338 0.000 0.846 431 Q CB -0.404 28.057 28.738 -0.462 0.000 0.902 431 Q HN 0.462 nan 8.270 nan 0.000 0.421 432 V N 1.489 121.335 119.914 -0.114 0.000 2.287 432 V HA -0.284 3.837 4.120 0.001 0.000 0.248 432 V C 2.089 178.191 176.094 0.013 0.000 1.053 432 V CA 1.904 64.188 62.300 -0.028 0.000 1.027 432 V CB -0.472 31.373 31.823 0.038 0.000 0.646 432 V HN 0.320 nan 8.190 nan 0.000 0.447 433 K N -0.397 120.012 120.400 0.015 0.000 2.097 433 K HA -0.129 4.191 4.320 0.001 0.000 0.205 433 K C 2.192 178.834 176.600 0.070 0.000 1.050 433 K CA 1.767 58.092 56.287 0.063 0.000 0.938 433 K CB -0.419 32.111 32.500 0.050 0.000 0.718 433 K HN 0.480 nan 8.250 nan 0.000 0.442 434 T N 1.829 116.388 114.554 0.007 0.000 2.777 434 T HA -0.058 4.292 4.350 0.001 0.000 0.266 434 T C 1.954 176.673 174.700 0.031 0.000 1.040 434 T CA 0.949 63.056 62.100 0.012 0.000 1.141 434 T CB -0.130 68.709 68.868 -0.048 0.000 0.868 434 T HN 0.120 nan 8.240 nan 0.000 0.444 435 I N 0.795 121.359 120.570 -0.009 0.000 2.226 435 I HA -0.143 4.027 4.170 0.001 0.000 0.245 435 I C 2.264 178.426 176.117 0.075 0.000 1.100 435 I CA 1.129 62.421 61.300 -0.013 0.000 1.374 435 I CB -0.408 37.545 38.000 -0.080 0.000 1.057 435 I HN 0.199 nan 8.210 nan 0.000 0.413 436 L N 0.500 121.807 121.223 0.139 0.000 1.989 436 L HA -0.252 4.088 4.340 0.001 0.000 0.211 436 L C 2.894 179.994 176.870 0.383 0.000 1.071 436 L CA 1.646 56.669 54.840 0.306 0.000 0.749 436 L CB -0.910 41.345 42.059 0.328 0.000 0.890 436 L HN 0.257 nan 8.230 nan 0.000 0.431 437 A N -0.395 122.606 122.820 0.301 0.000 1.908 437 A HA -0.204 4.117 4.320 0.001 0.000 0.218 437 A C 2.348 180.111 177.584 0.298 0.000 1.181 437 A CA 2.423 54.655 52.037 0.326 0.000 0.627 437 A CB -0.930 18.275 19.000 0.342 0.000 0.818 437 A HN 0.457 nan 8.150 nan 0.000 0.445 438 T N 0.098 114.789 114.554 0.228 0.000 2.777 438 T HA 0.077 4.427 4.350 0.001 0.000 0.266 438 T C 2.233 177.096 174.700 0.272 0.000 1.040 438 T CA 1.443 63.667 62.100 0.207 0.000 1.141 438 T CB -0.404 68.538 68.868 0.124 0.000 0.868 438 T HN 0.580 nan 8.240 nan 0.000 0.444 439 A N 0.857 123.832 122.820 0.259 0.000 1.872 439 A HA 0.108 4.428 4.320 0.001 0.000 0.214 439 A C 1.942 179.765 177.584 0.398 0.000 1.187 439 A CA 1.084 53.324 52.037 0.339 0.000 0.614 439 A CB -0.960 18.101 19.000 0.102 0.000 0.826 439 A HN 0.499 nan 8.150 nan 0.000 0.442 440 F N -0.536 119.673 119.950 0.431 0.000 2.558 440 F HA 0.010 4.538 4.527 0.001 0.000 0.298 440 F C 2.555 178.503 175.800 0.248 0.000 1.119 440 F CA 0.396 58.618 58.000 0.369 0.000 1.451 440 F CB 0.052 39.235 39.000 0.306 0.000 1.091 440 F HN 0.069 nan 8.300 nan 0.000 0.563 441 R N 0.043 120.766 120.500 0.372 0.000 2.081 441 R HA -0.115 4.226 4.340 0.001 0.000 0.235 441 R C 2.075 178.476 176.300 0.168 0.000 1.131 441 R CA 1.824 58.067 56.100 0.238 0.000 0.960 441 R CB -0.709 29.717 30.300 0.209 0.000 0.856 441 R HN 0.330 nan 8.270 nan 0.000 0.436 442 S N -1.982 113.827 115.700 0.183 0.000 2.603 442 S HA 0.197 4.668 4.470 0.001 0.000 0.232 442 S C -0.178 174.244 174.600 -0.297 0.000 1.016 442 S CA -0.611 57.566 58.200 -0.038 0.000 0.976 442 S CB 0.344 63.500 63.200 -0.072 0.000 0.921 442 S HN 0.111 nan 8.310 nan 0.000 0.516 443 Y N 0.658 120.969 120.300 0.020 0.000 2.562 443 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 443 Y C -0.430 175.293 175.900 -0.295 0.000 1.045 443 Y CA -1.209 56.762 58.100 -0.214 0.000 1.028 443 Y CB 1.341 39.539 38.460 -0.437 0.000 1.297 443 Y HN 0.047 nan 8.280 nan 0.000 0.463 444 D N 0.940 121.189 120.400 -0.251 0.000 2.340 444 D HA 0.545 5.185 4.640 0.001 0.000 0.243 444 D C -1.421 174.465 176.300 -0.690 0.000 0.988 444 D CA -0.218 53.649 54.000 -0.222 0.000 0.959 444 D CB 2.059 42.848 40.800 -0.018 0.000 1.226 444 D HN 0.274 nan 8.370 nan 0.000 0.509 445 F N 0.313 120.333 119.950 0.116 0.000 2.569 445 F HA 0.288 4.815 4.527 0.000 0.000 0.312 445 F C 0.187 175.996 175.800 0.016 0.000 1.109 445 F CA -0.785 57.225 58.000 0.016 0.000 0.919 445 F CB 1.944 40.929 39.000 -0.025 0.000 1.211 445 F HN -0.091 nan 8.300 nan 0.000 0.446 446 Q N 3.016 122.882 119.800 0.111 0.000 2.333 446 Q HA 0.458 4.798 4.340 0.001 0.000 0.268 446 Q C -0.899 175.114 176.000 0.023 0.000 1.007 446 Q CA -0.783 55.045 55.803 0.042 0.000 0.810 446 Q CB 2.653 31.379 28.738 -0.020 0.000 1.264 446 Q HN 0.609 nan 8.270 nan 0.000 0.452 447 L N 4.289 125.513 121.223 0.002 0.000 2.410 447 L HA 0.090 4.431 4.340 0.001 0.000 0.273 447 L C -0.010 176.834 176.870 -0.043 0.000 1.144 447 L CA 0.066 54.891 54.840 -0.027 0.000 0.863 447 L CB 0.473 42.507 42.059 -0.042 0.000 1.140 447 L HN 0.622 nan 8.230 nan 0.000 0.463 448 L N 6.080 127.279 121.223 -0.040 0.000 2.873 448 L HA 0.309 4.650 4.340 0.001 0.000 0.236 448 L C 0.254 177.104 176.870 -0.034 0.000 1.375 448 L CA 0.131 54.947 54.840 -0.040 0.000 1.239 448 L CB -0.623 41.411 42.059 -0.041 0.000 1.603 448 L HN 0.601 nan 8.230 nan 0.000 0.430 449 R N -1.086 119.394 120.500 -0.032 0.000 2.687 449 R HA 0.090 4.430 4.340 0.001 0.000 0.265 449 R C -0.373 175.921 176.300 -0.011 0.000 1.048 449 R CA -0.757 55.334 56.100 -0.015 0.000 0.884 449 R CB 1.628 31.924 30.300 -0.007 0.000 1.258 449 R HN -0.071 nan 8.270 nan 0.000 0.469 450 D N 0.893 121.301 120.400 0.015 0.000 2.144 450 D HA -0.065 4.575 4.640 0.001 0.000 0.200 450 D C -0.134 176.257 176.300 0.153 0.000 0.978 450 D CA 1.596 55.621 54.000 0.042 0.000 0.833 450 D CB 0.513 41.343 40.800 0.050 0.000 0.961 450 D HN 0.239 nan 8.370 nan 0.000 0.470 451 E N -0.309 119.989 120.200 0.163 0.000 2.299 451 E HA 0.299 4.650 4.350 0.001 0.000 0.265 451 E C -0.425 176.289 176.600 0.189 0.000 0.911 451 E CA -0.928 55.611 56.400 0.232 0.000 0.789 451 E CB 2.471 32.246 29.700 0.125 0.000 1.246 451 E HN -0.241 nan 8.360 nan 0.000 0.427 452 V N 3.146 123.171 119.914 0.186 0.000 2.763 452 V HA 0.015 4.135 4.120 0.001 0.000 0.306 452 V C -1.929 174.233 176.094 0.113 0.000 1.059 452 V CA -0.772 61.602 62.300 0.124 0.000 1.138 452 V CB 0.096 31.953 31.823 0.056 0.000 0.940 452 V HN 0.517 nan 8.190 nan 0.000 0.489 453 P HA 0.001 nan 4.420 nan 0.000 0.269 453 P C -0.660 176.725 177.300 0.142 0.000 1.205 453 P CA 0.081 63.190 63.100 0.015 0.000 0.780 453 P CB 0.300 31.890 31.700 -0.184 0.000 0.858 454 D N 2.306 122.739 120.400 0.056 0.000 2.304 454 D HA 0.177 4.817 4.640 0.001 0.000 0.247 454 D C -2.086 174.235 176.300 0.034 0.000 1.089 454 D CA -1.195 52.843 54.000 0.064 0.000 0.910 454 D CB -0.047 40.744 40.800 -0.015 0.000 1.199 454 D HN 0.228 nan 8.370 nan 0.000 0.426 455 P HA 0.062 nan 4.420 nan 0.000 0.271 455 P C -0.447 176.548 177.300 -0.508 0.000 1.218 455 P CA -0.229 62.782 63.100 -0.148 0.000 0.780 455 P CB 0.779 32.304 31.700 -0.292 0.000 0.901 456 D N 1.683 121.820 120.400 -0.438 0.000 2.427 456 D HA 0.132 4.772 4.640 0.001 0.000 0.226 456 D C -0.066 175.990 176.300 -0.407 0.000 1.076 456 D CA -0.609 53.124 54.000 -0.445 0.000 0.849 456 D CB 0.003 40.629 40.800 -0.289 0.000 1.052 456 D HN 0.254 nan 8.370 nan 0.000 0.515 457 Y N 1.481 121.612 120.300 -0.282 0.000 2.529 457 Y HA 0.069 4.619 4.550 0.000 0.000 0.290 457 Y C 1.271 177.151 175.900 -0.033 0.000 1.177 457 Y CA 0.174 58.187 58.100 -0.147 0.000 1.305 457 Y CB 0.159 38.539 38.460 -0.135 0.000 1.047 457 Y HN 0.590 nan 8.280 nan 0.000 0.522 458 H N -1.051 118.076 119.070 0.095 0.000 2.533 458 H HA 0.077 4.633 4.556 0.001 0.000 0.271 458 H C 0.741 176.099 175.328 0.050 0.000 1.000 458 H CA 0.102 56.186 56.048 0.061 0.000 1.149 458 H CB 0.201 29.982 29.762 0.032 0.000 1.375 458 H HN 0.111 nan 8.280 nan 0.000 0.582 459 T N -2.975 111.659 114.554 0.132 0.000 2.940 459 T HA 0.244 4.595 4.350 0.001 0.000 0.288 459 T C 1.250 176.028 174.700 0.129 0.000 1.033 459 T CA -0.895 61.265 62.100 0.100 0.000 1.033 459 T CB 1.967 70.853 68.868 0.029 0.000 1.079 459 T HN 0.033 nan 8.240 nan 0.000 0.496 460 M N 0.513 120.204 119.600 0.151 0.000 2.159 460 M HA 0.043 4.523 4.480 0.001 0.000 0.263 460 M C 0.222 176.647 176.300 0.207 0.000 1.063 460 M CA 1.150 56.564 55.300 0.191 0.000 1.110 460 M CB 0.062 32.814 32.600 0.253 0.000 1.374 460 M HN 0.413 nan 8.290 nan 0.000 0.411 461 V N 1.052 121.085 119.914 0.199 0.000 2.384 461 V HA 0.277 4.397 4.120 0.001 0.000 0.287 461 V C -0.275 175.887 176.094 0.113 0.000 1.020 461 V CA -0.869 61.545 62.300 0.190 0.000 0.850 461 V CB 1.675 33.649 31.823 0.252 0.000 0.987 461 V HN -0.131 nan 8.190 nan 0.000 0.436 462 V N 4.572 124.567 119.914 0.134 0.000 2.407 462 V HA 0.830 4.951 4.120 0.001 0.000 0.278 462 V C 0.777 176.939 176.094 0.113 0.000 1.037 462 V CA 0.304 62.666 62.300 0.104 0.000 0.900 462 V CB 1.195 33.123 31.823 0.176 0.000 0.983 462 V HN 1.020 nan 8.190 nan 0.000 0.459 463 G N 5.272 114.070 108.800 -0.004 0.000 2.949 463 G HA2 0.708 4.668 3.960 0.001 0.000 0.285 463 G HA3 0.708 4.668 3.960 0.001 0.000 0.285 463 G C -3.118 171.601 174.900 -0.303 0.000 1.395 463 G CA -1.455 43.585 45.100 -0.100 0.000 0.901 463 G HN 0.505 nan 8.290 nan 0.000 0.519 464 P HA 0.145 nan 4.420 nan 0.000 0.268 464 P C 0.104 177.113 177.300 -0.485 0.000 1.205 464 P CA 0.196 62.722 63.100 -0.957 0.000 0.771 464 P CB 0.416 31.172 31.700 -1.573 0.000 0.858 465 T N 3.146 117.501 114.554 -0.331 0.000 2.778 465 T HA 0.075 4.426 4.350 0.001 0.000 0.282 465 T C 1.777 176.346 174.700 -0.218 0.000 0.983 465 T CA 0.622 62.584 62.100 -0.230 0.000 1.193 465 T CB 0.117 68.885 68.868 -0.167 0.000 0.938 465 T HN 0.453 nan 8.240 nan 0.000 0.523 466 A N 4.093 126.799 122.820 -0.189 0.000 1.917 466 A HA -0.149 4.172 4.320 0.001 0.000 0.219 466 A C 2.490 180.001 177.584 -0.122 0.000 1.182 466 A CA 2.016 53.956 52.037 -0.162 0.000 0.633 466 A CB -0.856 18.068 19.000 -0.128 0.000 0.819 466 A HN 0.877 nan 8.150 nan 0.000 0.448 467 S N -0.739 114.903 115.700 -0.097 0.000 2.474 467 S HA -0.132 4.338 4.470 0.001 0.000 0.235 467 S C 1.422 175.977 174.600 -0.075 0.000 0.997 467 S CA 1.159 59.316 58.200 -0.071 0.000 0.949 467 S CB -0.356 62.813 63.200 -0.052 0.000 0.766 467 S HN 0.710 nan 8.310 nan 0.000 0.517 468 Q N -0.620 119.120 119.800 -0.099 0.000 2.246 468 Q HA 0.292 4.633 4.340 0.001 0.000 0.202 468 Q C 0.334 176.264 176.000 -0.116 0.000 0.883 468 Q CA -0.125 55.621 55.803 -0.095 0.000 0.952 468 Q CB 0.082 28.763 28.738 -0.096 0.000 1.078 468 Q HN 0.590 nan 8.270 nan 0.000 0.493 469 C N 1.203 120.425 119.300 -0.130 0.000 2.881 469 C HA 0.256 4.716 4.460 0.001 0.000 0.290 469 C C 0.425 175.354 174.990 -0.102 0.000 1.362 469 C CA -0.621 58.307 59.018 -0.150 0.000 1.757 469 C CB -0.508 27.113 27.740 -0.198 0.000 2.265 469 C HN 0.304 nan 8.230 nan 0.000 0.600 470 R N 1.243 121.699 120.500 -0.074 0.000 2.537 470 R HA 0.454 4.794 4.340 0.001 0.000 0.280 470 R C -0.542 175.726 176.300 -0.052 0.000 1.058 470 R CA 0.411 56.480 56.100 -0.052 0.000 1.057 470 R CB 0.481 30.756 30.300 -0.041 0.000 0.973 470 R HN 0.107 nan 8.270 nan 0.000 0.438 471 V N 2.512 122.400 119.914 -0.043 0.000 2.888 471 V HA 0.281 4.401 4.120 0.001 0.000 0.309 471 V C -0.401 175.673 176.094 -0.034 0.000 1.114 471 V CA -0.955 61.326 62.300 -0.031 0.000 0.940 471 V CB 2.921 34.717 31.823 -0.046 0.000 1.021 471 V HN 0.628 nan 8.190 nan 0.000 0.426 472 K N 3.384 123.760 120.400 -0.041 0.000 2.185 472 K HA 0.561 4.881 4.320 0.001 0.000 0.269 472 K C -1.216 175.318 176.600 -0.110 0.000 0.987 472 K CA -0.534 55.676 56.287 -0.128 0.000 0.865 472 K CB 1.191 33.602 32.500 -0.149 0.000 1.090 472 K HN 0.694 nan 8.250 nan 0.000 0.450 473 Y N 2.309 122.465 120.300 -0.240 0.000 2.334 473 Y HA 0.604 5.155 4.550 0.000 0.000 0.328 473 Y C -0.796 174.945 175.900 -0.264 0.000 1.130 473 Y CA -1.181 56.662 58.100 -0.428 0.000 1.163 473 Y CB 0.651 38.678 38.460 -0.722 0.000 1.207 473 Y HN 0.289 nan 8.280 nan 0.000 0.471 474 I N 4.345 124.815 120.570 -0.166 0.000 2.439 474 I HA 0.359 4.530 4.170 0.001 0.000 0.283 474 I C -0.343 175.777 176.117 0.005 0.000 1.023 474 I CA -0.910 60.332 61.300 -0.097 0.000 1.100 474 I CB 1.539 39.461 38.000 -0.129 0.000 1.238 474 I HN 0.601 nan 8.210 nan 0.000 0.445 475 R N 6.360 126.895 120.500 0.059 0.000 2.570 475 R HA 0.373 4.713 4.340 0.001 0.000 0.277 475 R C -0.292 175.913 176.300 -0.157 0.000 1.039 475 R CA 0.332 56.351 56.100 -0.135 0.000 1.065 475 R CB 0.558 30.821 30.300 -0.061 0.000 0.964 475 R HN 0.755 nan 8.270 nan 0.000 0.428 476 R N 0.000 120.358 120.500 -0.236 0.000 2.786 476 R HA 0.000 4.340 4.340 0.001 0.000 0.208 476 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 476 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 476 R HN 0.000 nan 8.270 nan 0.000 0.535