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 3ee1_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVASYCDRVV AAVXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEKK LXDSFSPSLS QDKXDGEFAH ANIDGISIRL CLNKGICSVF DATA SEQUENCE YLDGDKIQST QLSSKEYNNL LSSLPPKQFN LGKVHTITAP VSGNFKTHKP DATA SEQUENCE APEVIETAIN CCTSIIPNDD YFPVKDTDFN SVWHDIYRDI RASDSNSTKI DATA SEQUENCE YFNNIEIPLK LIADLINELG INEFIDSKKE LQXLSYNQLN KIINSNFPQQ DATA SEQUENCE DLCFQTEKLL FTSLFQDPAF ISALTSAFWQ SLHITSSSVE HIYAQIXSEN DATA SEQUENCE IENRLNFXPE XXXXNNCGHI IKINAVVPXX XXXXXXXXGR AYEVSSSILP DATA SEQUENCE SHITCNGVGI NKIETSYLVH AGTLPSSEGL RNAIPPESRQ VSFAIISPD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.452 56.400 0.086 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 V N 0.944 120.901 119.914 0.072 0.000 2.252 2 V HA 0.395 4.515 4.120 -0.000 0.000 0.249 2 V C 2.416 178.529 176.094 0.031 0.000 1.056 2 V CA 4.027 66.349 62.300 0.036 0.000 1.022 2 V CB -0.675 31.157 31.823 0.014 0.000 0.641 2 V HN 1.413 nan 8.190 nan 0.000 0.445 3 A N -1.162 121.679 122.820 0.035 0.000 2.705 3 A HA 0.663 4.983 4.320 -0.000 0.000 0.294 3 A C 1.841 179.453 177.584 0.046 0.000 1.039 3 A CA 1.299 53.337 52.037 0.000 0.000 1.005 3 A CB -0.277 18.677 19.000 -0.076 0.000 1.192 3 A HN 1.454 nan 8.150 nan 0.000 0.513 4 S N -0.656 115.164 115.700 0.201 0.000 2.434 4 S HA -0.224 4.246 4.470 -0.000 0.000 0.250 4 S C 1.423 176.237 174.600 0.357 0.000 1.102 4 S CA 3.106 61.538 58.200 0.387 0.000 1.104 4 S CB -0.763 62.547 63.200 0.183 0.000 0.957 4 S HN 1.931 nan 8.310 nan 0.000 0.456 5 Y N -3.399 116.993 120.300 0.152 0.000 2.926 5 Y HA 0.450 5.000 4.550 -0.000 0.000 0.279 5 Y C 2.404 178.331 175.900 0.045 0.000 1.035 5 Y CA 0.249 58.407 58.100 0.098 0.000 1.268 5 Y CB -1.003 37.507 38.460 0.083 0.000 1.392 5 Y HN 0.915 nan 8.280 nan 0.000 0.585 6 C N 1.104 120.422 119.300 0.031 0.000 2.401 6 C HA 0.084 4.544 4.460 -0.000 0.000 0.286 6 C C 2.376 177.368 174.990 0.004 0.000 1.332 6 C CA 2.896 61.921 59.018 0.011 0.000 1.795 6 C CB -1.677 26.063 27.740 -0.000 0.000 1.922 6 C HN 0.796 nan 8.230 nan 0.000 0.520 7 D N -0.260 120.138 120.400 -0.003 0.000 2.120 7 D HA 0.119 4.759 4.640 -0.000 0.000 0.202 7 D C 2.512 178.826 176.300 0.025 0.000 0.972 7 D CA 2.489 56.499 54.000 0.017 0.000 0.837 7 D CB -0.739 40.068 40.800 0.011 0.000 0.989 7 D HN 0.786 nan 8.370 nan 0.000 0.469 8 R N 0.107 120.622 120.500 0.025 0.000 2.226 8 R HA 0.181 4.521 4.340 -0.000 0.000 0.246 8 R C 2.778 179.090 176.300 0.021 0.000 1.161 8 R CA 2.252 58.368 56.100 0.026 0.000 0.997 8 R CB -2.006 28.314 30.300 0.033 0.000 0.870 8 R HN 1.075 nan 8.270 nan 0.000 0.465 9 V N 0.181 120.107 119.914 0.019 0.000 2.214 9 V HA 0.023 4.143 4.120 -0.000 0.000 0.245 9 V C 2.981 179.083 176.094 0.014 0.000 1.047 9 V CA 3.724 66.033 62.300 0.015 0.000 0.998 9 V CB -1.302 30.528 31.823 0.013 0.000 0.633 9 V HN 0.619 nan 8.190 nan 0.000 0.446 10 V N 0.028 119.953 119.914 0.019 0.000 2.250 10 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 10 V C 2.712 178.811 176.094 0.008 0.000 1.060 10 V CA 4.195 66.506 62.300 0.018 0.000 1.030 10 V CB -1.362 30.483 31.823 0.037 0.000 0.643 10 V HN 1.105 nan 8.190 nan 0.000 0.445 11 A N -0.621 122.206 122.820 0.012 0.000 2.264 11 A HA 0.501 4.820 4.320 -0.000 0.000 0.207 11 A C 1.395 178.984 177.584 0.009 0.000 1.196 11 A CA 1.344 53.386 52.037 0.009 0.000 0.778 11 A CB -0.686 18.325 19.000 0.018 0.000 0.779 11 A HN 1.874 nan 8.150 nan 0.000 0.483 12 A N -1.434 121.390 122.820 0.006 0.000 3.045 12 A HA 0.629 4.949 4.320 -0.000 0.000 0.244 12 A C -0.009 177.576 177.584 0.002 0.000 0.917 12 A CA 0.570 52.611 52.037 0.005 0.000 1.075 12 A CB -0.477 18.528 19.000 0.009 0.000 1.202 12 A HN 1.570 nan 8.150 nan 0.000 0.486 59 K N 1.230 121.630 120.400 0.000 0.000 2.243 59 K HA 0.617 4.937 4.320 -0.000 0.000 0.232 59 K C 1.289 177.888 176.600 -0.002 0.000 1.237 59 K CA 0.813 57.103 56.287 0.004 0.000 1.161 59 K CB -1.235 31.275 32.500 0.016 0.000 1.505 59 K HN 0.916 nan 8.250 nan 0.000 0.271 60 K N 0.239 120.630 120.400 -0.015 0.000 2.367 60 K HA 0.595 4.914 4.320 -0.000 0.000 0.194 60 K C 1.446 178.022 176.600 -0.040 0.000 1.027 60 K CA 0.827 57.099 56.287 -0.025 0.000 1.075 60 K CB -0.989 31.493 32.500 -0.030 0.000 0.845 60 K HN 0.961 nan 8.250 nan 0.000 0.529 64 S N -0.346 115.273 115.700 -0.135 0.000 2.470 64 S HA 0.119 4.589 4.470 -0.000 0.000 0.225 64 S C 0.646 175.116 174.600 -0.217 0.000 1.006 64 S CA 0.017 58.090 58.200 -0.212 0.000 0.934 64 S CB -0.141 62.849 63.200 -0.349 0.000 0.778 64 S HN 0.195 nan 8.310 nan 0.000 0.517 65 F N 3.135 123.047 119.950 -0.063 0.000 2.502 65 F HA 0.232 4.759 4.527 -0.000 0.000 0.371 65 F C 0.650 176.428 175.800 -0.038 0.000 1.083 65 F CA -0.301 57.652 58.000 -0.078 0.000 1.174 65 F CB 0.393 39.390 39.000 -0.005 0.000 1.096 65 F HN -0.007 nan 8.300 nan 0.000 0.545 66 S N 4.794 120.470 115.700 -0.040 0.000 2.566 66 S HA 0.407 4.877 4.470 -0.000 0.000 0.298 66 S C -2.642 172.004 174.600 0.077 0.000 1.083 66 S CA -1.726 56.442 58.200 -0.053 0.000 0.978 66 S CB 1.921 65.035 63.200 -0.144 0.000 1.073 66 S HN 0.210 nan 8.310 nan 0.000 0.491 67 P HA -0.020 nan 4.420 nan 0.000 0.255 67 P C -0.544 176.912 177.300 0.261 0.000 1.161 67 P CA 0.265 63.459 63.100 0.157 0.000 0.768 67 P CB -0.166 31.484 31.700 -0.084 0.000 0.746 68 S N 3.745 119.653 115.700 0.347 0.000 2.405 68 S HA 0.212 4.682 4.470 -0.000 0.000 0.291 68 S C 0.984 175.699 174.600 0.191 0.000 1.137 68 S CA -0.544 57.870 58.200 0.356 0.000 1.061 68 S CB -0.071 63.316 63.200 0.312 0.000 1.001 68 S HN 0.275 nan 8.310 nan 0.000 0.507 69 L N 2.394 123.702 121.223 0.141 0.000 2.265 69 L HA 0.068 4.408 4.340 -0.000 0.000 0.195 69 L C 1.766 178.669 176.870 0.054 0.000 1.083 69 L CA 0.290 55.185 54.840 0.092 0.000 0.798 69 L CB -0.947 41.159 42.059 0.078 0.000 0.989 69 L HN 0.795 nan 8.230 nan 0.000 0.472 70 S N 0.097 115.813 115.700 0.026 0.000 2.555 70 S HA -0.173 4.297 4.470 -0.000 0.000 0.264 70 S C 0.675 175.279 174.600 0.006 0.000 1.378 70 S CA 0.039 58.243 58.200 0.005 0.000 0.996 70 S CB 0.325 63.511 63.200 -0.022 0.000 0.869 70 S HN 0.291 nan 8.310 nan 0.000 0.546 71 Q N -0.321 119.479 119.800 -0.000 0.000 2.425 71 Q HA 0.038 4.378 4.340 -0.000 0.000 0.204 71 Q C 0.639 176.631 176.000 -0.014 0.000 0.933 71 Q CA 0.340 56.143 55.803 -0.001 0.000 0.939 71 Q CB -0.062 28.677 28.738 0.002 0.000 1.044 71 Q HN 0.652 nan 8.270 nan 0.000 0.513 72 D N 0.841 121.226 120.400 -0.026 0.000 2.350 72 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 72 D C 0.293 176.563 176.300 -0.051 0.000 0.968 72 D CA 0.751 54.727 54.000 -0.040 0.000 0.894 72 D CB 0.154 40.924 40.800 -0.050 0.000 0.909 72 D HN -0.014 nan 8.370 nan 0.000 0.520 76 G N 2.665 111.494 108.800 0.048 0.000 2.159 76 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 76 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 76 G C 0.291 175.272 174.900 0.135 0.000 0.977 76 G CA 0.256 45.414 45.100 0.098 0.000 0.652 76 G HN 0.566 nan 8.290 nan 0.000 0.531 77 E N 0.104 120.346 120.200 0.070 0.000 2.415 77 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 77 E C 1.170 177.852 176.600 0.135 0.000 1.016 77 E CA 0.083 56.503 56.400 0.034 0.000 0.924 77 E CB -0.047 29.652 29.700 -0.002 0.000 0.961 77 E HN 0.636 nan 8.360 nan 0.000 0.459 78 F N 2.956 122.959 119.950 0.088 0.000 2.746 78 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 78 F C -0.106 175.814 175.800 0.199 0.000 1.095 78 F CA -0.131 57.947 58.000 0.129 0.000 1.224 78 F CB 0.462 39.519 39.000 0.095 0.000 1.060 78 F HN 0.341 nan 8.300 nan 0.000 0.584 79 A N 0.690 123.317 122.820 -0.322 0.000 2.602 79 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 79 A C -1.538 176.049 177.584 0.005 0.000 1.114 79 A CA -0.309 51.693 52.037 -0.058 0.000 0.683 79 A CB 1.035 19.903 19.000 -0.220 0.000 1.281 79 A HN 0.612 nan 8.150 nan 0.000 0.416 80 H N -0.971 118.209 119.070 0.183 0.000 3.037 80 H HA 0.834 5.390 4.556 -0.000 0.000 0.355 80 H C -1.211 174.315 175.328 0.331 0.000 1.263 80 H CA -0.475 55.701 56.048 0.213 0.000 1.129 80 H CB 1.641 31.462 29.762 0.098 0.000 1.861 80 H HN 1.476 nan 8.280 nan 0.000 0.546 81 A N 2.642 125.592 122.820 0.217 0.000 2.402 81 A HA 0.341 4.661 4.320 -0.000 0.000 0.291 81 A C -1.267 176.288 177.584 -0.048 0.000 1.051 81 A CA -0.946 50.987 52.037 -0.174 0.000 0.716 81 A CB 1.025 19.470 19.000 -0.925 0.000 1.223 81 A HN 0.647 nan 8.150 nan 0.000 0.425 82 N N 1.710 120.408 118.700 -0.004 0.000 2.437 82 N HA 0.635 5.375 4.740 -0.000 0.000 0.259 82 N C -1.117 174.358 175.510 -0.058 0.000 0.983 82 N CA 0.079 53.130 53.050 0.003 0.000 0.937 82 N CB 0.998 39.514 38.487 0.048 0.000 1.122 82 N HN 0.587 nan 8.380 nan 0.000 0.499 83 I N 1.541 122.074 120.570 -0.062 0.000 2.590 83 I HA 0.076 4.246 4.170 -0.000 0.000 0.283 83 I C -0.909 175.185 176.117 -0.039 0.000 1.154 83 I CA -0.627 60.628 61.300 -0.075 0.000 1.067 83 I CB 1.457 39.377 38.000 -0.132 0.000 1.243 83 I HN 0.269 nan 8.210 nan 0.000 0.451 84 D N 5.339 125.725 120.400 -0.023 0.000 2.828 84 D HA -0.167 4.473 4.640 -0.000 0.000 0.241 84 D C 1.210 177.518 176.300 0.013 0.000 1.142 84 D CA 1.778 55.776 54.000 -0.004 0.000 0.755 84 D CB -0.849 39.950 40.800 -0.001 0.000 1.014 84 D HN 1.120 nan 8.370 nan 0.000 0.420 85 G N -0.532 108.275 108.800 0.012 0.000 2.530 85 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.247 85 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.247 85 G C 0.751 175.674 174.900 0.038 0.000 1.067 85 G CA 0.556 45.670 45.100 0.023 0.000 0.650 85 G HN 0.628 nan 8.290 nan 0.000 0.531 86 I N 1.053 121.652 120.570 0.048 0.000 2.948 86 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 86 I C 0.736 176.872 176.117 0.033 0.000 1.226 86 I CA 0.981 62.322 61.300 0.068 0.000 1.413 86 I CB 1.136 39.168 38.000 0.052 0.000 1.352 86 I HN 0.263 nan 8.210 nan 0.000 0.597 87 S N 5.146 120.877 115.700 0.051 0.000 2.668 87 S HA 0.589 5.059 4.470 -0.000 0.000 0.277 87 S C -0.927 173.716 174.600 0.071 0.000 1.170 87 S CA -0.590 57.641 58.200 0.051 0.000 0.994 87 S CB 0.675 63.908 63.200 0.057 0.000 1.051 87 S HN 0.345 nan 8.310 nan 0.000 0.484 88 I N 5.109 125.721 120.570 0.069 0.000 2.377 88 I HA 0.586 4.756 4.170 -0.000 0.000 0.293 88 I C 0.087 176.330 176.117 0.209 0.000 0.987 88 I CA -0.491 60.883 61.300 0.123 0.000 1.185 88 I CB 1.298 39.367 38.000 0.116 0.000 1.341 88 I HN 0.431 nan 8.210 nan 0.000 0.455 89 R N 6.631 127.241 120.500 0.184 0.000 2.460 89 R HA 0.596 4.936 4.340 -0.000 0.000 0.303 89 R C -1.003 175.321 176.300 0.039 0.000 0.968 89 R CA -0.782 55.390 56.100 0.119 0.000 0.889 89 R CB 1.231 31.571 30.300 0.066 0.000 1.123 89 R HN 0.551 nan 8.270 nan 0.000 0.455 90 L N 2.983 124.079 121.223 -0.211 0.000 2.272 90 L HA 0.460 4.799 4.340 -0.000 0.000 0.289 90 L C -0.320 176.247 176.870 -0.506 0.000 1.032 90 L CA -0.649 53.894 54.840 -0.494 0.000 0.810 90 L CB 1.383 42.794 42.059 -1.080 0.000 1.205 90 L HN 0.514 nan 8.230 nan 0.000 0.422 91 C N 4.036 123.270 119.300 -0.110 0.000 2.529 91 C HA 0.686 5.146 4.460 -0.000 0.000 0.329 91 C C 0.029 175.159 174.990 0.233 0.000 1.194 91 C CA -0.797 58.268 59.018 0.078 0.000 1.779 91 C CB 1.997 29.826 27.740 0.149 0.000 2.322 91 C HN 0.635 nan 8.230 nan 0.000 0.500 92 L N 3.108 124.496 121.223 0.275 0.000 2.381 92 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 92 L C -0.884 176.041 176.870 0.092 0.000 0.988 92 L CA -0.003 54.932 54.840 0.159 0.000 0.824 92 L CB 1.206 43.362 42.059 0.160 0.000 1.263 92 L HN 0.682 nan 8.230 nan 0.000 0.410 93 N N 4.877 123.601 118.700 0.039 0.000 2.549 93 N HA 0.199 4.939 4.740 -0.000 0.000 0.281 93 N C -1.208 174.308 175.510 0.010 0.000 1.084 93 N CA -0.631 52.440 53.050 0.033 0.000 0.862 93 N CB 2.122 40.636 38.487 0.044 0.000 1.333 93 N HN 0.487 nan 8.380 nan 0.000 0.523 94 K N 1.020 121.427 120.400 0.012 0.000 4.040 94 K HA -0.254 4.066 4.320 -0.000 0.000 0.279 94 K C 0.836 177.430 176.600 -0.010 0.000 0.890 94 K CA 0.899 57.188 56.287 0.003 0.000 0.782 94 K CB -1.241 31.261 32.500 0.004 0.000 1.613 94 K HN 1.058 nan 8.250 nan 0.000 0.440 95 G N -0.115 108.676 108.800 -0.015 0.000 2.212 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 95 G C 0.229 175.070 174.900 -0.098 0.000 0.978 95 G CA 0.563 45.648 45.100 -0.025 0.000 0.632 95 G HN 0.525 nan 8.290 nan 0.000 0.537 96 I N -0.287 120.219 120.570 -0.108 0.000 2.493 96 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 96 I C 0.299 176.293 176.117 -0.205 0.000 0.998 96 I CA -1.237 59.967 61.300 -0.160 0.000 1.137 96 I CB 2.036 39.988 38.000 -0.079 0.000 1.310 96 I HN 0.111 nan 8.210 nan 0.000 0.445 97 C N 4.768 123.877 119.300 -0.318 0.000 2.271 97 C HA 0.667 5.127 4.460 -0.000 0.000 0.323 97 C C 0.295 175.221 174.990 -0.105 0.000 1.245 97 C CA -0.178 58.678 59.018 -0.271 0.000 1.548 97 C CB -0.425 26.937 27.740 -0.631 0.000 2.214 97 C HN 0.872 nan 8.230 nan 0.000 0.477 98 S N 4.242 119.933 115.700 -0.016 0.000 2.565 98 S HA 0.739 5.209 4.470 -0.000 0.000 0.290 98 S C -0.490 174.099 174.600 -0.019 0.000 1.150 98 S CA -0.665 57.515 58.200 -0.034 0.000 1.058 98 S CB 1.586 64.813 63.200 0.045 0.000 1.032 98 S HN 0.676 nan 8.310 nan 0.000 0.510 99 V N 2.035 121.868 119.914 -0.135 0.000 2.581 99 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 99 V C -1.269 174.688 176.094 -0.229 0.000 1.041 99 V CA -0.663 61.594 62.300 -0.072 0.000 0.907 99 V CB 1.188 32.981 31.823 -0.049 0.000 0.994 99 V HN 0.837 nan 8.190 nan 0.000 0.442 100 F N 3.338 123.304 119.950 0.026 0.000 2.430 100 F HA 0.388 4.915 4.527 -0.000 0.000 0.362 100 F C 0.635 176.504 175.800 0.115 0.000 1.103 100 F CA -0.475 57.565 58.000 0.067 0.000 1.045 100 F CB 1.023 40.049 39.000 0.043 0.000 1.276 100 F HN 0.543 nan 8.300 nan 0.000 0.444 101 Y N 4.874 125.221 120.300 0.078 0.000 2.163 101 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 101 Y C 2.043 178.004 175.900 0.101 0.000 1.136 101 Y CA 0.974 59.117 58.100 0.072 0.000 1.147 101 Y CB 0.254 38.729 38.460 0.024 0.000 0.987 101 Y HN 0.426 nan 8.280 nan 0.000 0.509 102 L N 0.621 122.070 121.223 0.377 0.000 4.338 102 L HA -0.302 4.037 4.340 -0.000 0.000 0.484 102 L C -1.904 175.092 176.870 0.210 0.000 1.018 102 L CA 1.994 56.996 54.840 0.270 0.000 0.972 102 L CB -3.036 39.226 42.059 0.337 0.000 1.810 102 L HN 0.534 nan 8.230 nan 0.000 1.113 103 D N -1.471 119.093 120.400 0.273 0.000 2.634 103 D HA 0.513 5.153 4.640 -0.000 0.000 0.236 103 D C 1.235 177.651 176.300 0.192 0.000 1.323 103 D CA 0.263 54.378 54.000 0.191 0.000 0.884 103 D CB 0.547 41.446 40.800 0.165 0.000 1.496 103 D HN 0.090 nan 8.370 nan 0.000 0.525 104 G N 0.410 109.245 108.800 0.059 0.000 2.404 104 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 104 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 104 G C 0.776 175.706 174.900 0.051 0.000 1.174 104 G CA 1.141 46.264 45.100 0.038 0.000 0.780 104 G HN 0.477 nan 8.290 nan 0.000 0.537 105 D N -2.559 117.865 120.400 0.039 0.000 1.274 105 D HA -0.037 4.603 4.640 -0.000 0.000 0.860 105 D C 1.548 177.866 176.300 0.029 0.000 0.364 105 D CA 0.253 54.277 54.000 0.039 0.000 1.382 105 D CB -0.610 40.207 40.800 0.028 0.000 0.968 105 D HN 0.295 nan 8.370 nan 0.000 0.390 106 K N 0.633 121.043 120.400 0.017 0.000 2.372 106 K HA 0.388 4.708 4.320 -0.000 0.000 0.200 106 K C 0.313 176.919 176.600 0.010 0.000 1.022 106 K CA 0.132 56.426 56.287 0.013 0.000 1.125 106 K CB 1.287 33.791 32.500 0.006 0.000 0.855 106 K HN 0.191 nan 8.250 nan 0.000 0.524 107 I N 1.530 122.103 120.570 0.005 0.000 2.428 107 I HA 0.174 4.344 4.170 -0.000 0.000 0.296 107 I C -0.577 175.545 176.117 0.008 0.000 0.985 107 I CA -0.964 60.326 61.300 -0.018 0.000 1.260 107 I CB 1.406 39.365 38.000 -0.068 0.000 1.389 107 I HN -0.083 nan 8.210 nan 0.000 0.484 108 Q N 3.811 123.617 119.800 0.009 0.000 2.323 108 Q HA 0.577 4.917 4.340 -0.000 0.000 0.271 108 Q C -1.178 174.834 176.000 0.021 0.000 1.048 108 Q CA -0.429 55.413 55.803 0.065 0.000 0.792 108 Q CB 2.518 31.328 28.738 0.121 0.000 1.280 108 Q HN 0.627 nan 8.270 nan 0.000 0.441 109 S N 0.334 116.059 115.700 0.041 0.000 2.715 109 S HA 0.913 5.383 4.470 -0.000 0.000 0.307 109 S C -1.071 173.480 174.600 -0.081 0.000 1.119 109 S CA -0.738 57.453 58.200 -0.015 0.000 0.937 109 S CB 1.987 65.167 63.200 -0.033 0.000 1.150 109 S HN 0.561 nan 8.310 nan 0.000 0.521 110 T N 1.305 115.758 114.554 -0.167 0.000 3.933 110 T HA 0.419 4.769 4.350 -0.000 0.000 0.379 110 T C -1.734 172.823 174.700 -0.238 0.000 1.232 110 T CA -0.476 61.391 62.100 -0.389 0.000 1.122 110 T CB 1.327 69.771 68.868 -0.706 0.000 1.239 110 T HN 0.457 nan 8.240 nan 0.000 0.475 111 Q N 2.705 122.385 119.800 -0.199 0.000 2.418 111 Q HA 0.877 5.217 4.340 -0.000 0.000 0.276 111 Q C -1.598 174.328 176.000 -0.124 0.000 1.081 111 Q CA -0.839 54.891 55.803 -0.123 0.000 0.864 111 Q CB 1.292 29.993 28.738 -0.061 0.000 1.384 111 Q HN 0.619 nan 8.270 nan 0.000 0.467 112 L N 0.872 122.048 121.223 -0.078 0.000 2.365 112 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 112 L C -0.703 176.144 176.870 -0.039 0.000 1.000 112 L CA -0.296 54.505 54.840 -0.065 0.000 0.819 112 L CB 1.768 43.795 42.059 -0.054 0.000 1.284 112 L HN 0.755 nan 8.230 nan 0.000 0.418 113 S N -0.032 115.648 115.700 -0.034 0.000 2.607 113 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 113 S C 0.429 175.040 174.600 0.019 0.000 1.086 113 S CA -0.380 57.824 58.200 0.007 0.000 0.995 113 S CB 2.097 65.326 63.200 0.048 0.000 1.084 113 S HN 0.530 nan 8.310 nan 0.000 0.507 114 S N 0.614 116.343 115.700 0.048 0.000 2.738 114 S HA 0.290 4.760 4.470 -0.000 0.000 0.216 114 S C 0.668 175.328 174.600 0.101 0.000 0.968 114 S CA 0.019 58.252 58.200 0.055 0.000 0.879 114 S CB -0.156 63.064 63.200 0.034 0.000 0.837 114 S HN 0.702 nan 8.310 nan 0.000 0.622 115 K N 0.719 121.168 120.400 0.082 0.000 2.533 115 K HA 0.268 4.588 4.320 -0.000 0.000 0.202 115 K C 0.787 177.420 176.600 0.055 0.000 1.096 115 K CA -0.022 56.310 56.287 0.076 0.000 1.056 115 K CB 0.787 33.315 32.500 0.046 0.000 0.890 115 K HN 0.461 nan 8.250 nan 0.000 0.552 116 E N -0.023 120.218 120.200 0.068 0.000 2.371 116 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 116 E C 1.215 177.865 176.600 0.083 0.000 1.012 116 E CA 0.676 57.108 56.400 0.053 0.000 0.860 116 E CB -0.103 29.623 29.700 0.045 0.000 0.811 116 E HN 0.309 nan 8.360 nan 0.000 0.502 117 Y N 2.740 123.025 120.300 -0.025 0.000 2.263 117 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 117 Y C 1.898 177.761 175.900 -0.061 0.000 1.130 117 Y CA 1.067 59.143 58.100 -0.040 0.000 1.179 117 Y CB -0.334 38.109 38.460 -0.027 0.000 0.998 117 Y HN -0.033 nan 8.280 nan 0.000 0.532 118 N N 0.324 118.931 118.700 -0.155 0.000 2.104 118 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 118 N C 1.195 176.589 175.510 -0.194 0.000 1.024 118 N CA 1.533 54.441 53.050 -0.236 0.000 0.853 118 N CB -0.168 38.266 38.487 -0.088 0.000 1.008 118 N HN 0.416 nan 8.380 nan 0.000 0.424 119 N N 0.987 119.625 118.700 -0.103 0.000 2.166 119 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 119 N C 1.613 177.060 175.510 -0.106 0.000 1.019 119 N CA 0.433 53.435 53.050 -0.079 0.000 0.856 119 N CB -0.406 38.060 38.487 -0.035 0.000 0.993 119 N HN 0.199 nan 8.380 nan 0.000 0.426 120 L N 0.847 121.995 121.223 -0.125 0.000 1.994 120 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 120 L C 1.736 178.477 176.870 -0.214 0.000 1.071 120 L CA 1.444 56.205 54.840 -0.132 0.000 0.745 120 L CB -0.763 41.254 42.059 -0.070 0.000 0.892 120 L HN 0.183 nan 8.230 nan 0.000 0.431 121 L N -0.686 120.323 121.223 -0.356 0.000 2.129 121 L HA -0.251 4.088 4.340 -0.000 0.000 0.212 121 L C 2.429 179.166 176.870 -0.221 0.000 1.087 121 L CA 1.520 56.129 54.840 -0.386 0.000 0.757 121 L CB -0.801 40.910 42.059 -0.579 0.000 0.896 121 L HN 0.425 nan 8.230 nan 0.000 0.434 122 S N -0.956 114.647 115.700 -0.162 0.000 2.395 122 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 122 S C 2.063 176.629 174.600 -0.056 0.000 1.027 122 S CA 0.937 59.083 58.200 -0.090 0.000 0.965 122 S CB -0.356 62.801 63.200 -0.071 0.000 0.812 122 S HN 0.528 nan 8.310 nan 0.000 0.482 123 S N 1.803 117.468 115.700 -0.058 0.000 2.453 123 S HA 0.145 4.615 4.470 -0.000 0.000 0.231 123 S C 0.718 175.318 174.600 0.001 0.000 1.005 123 S CA -0.096 58.093 58.200 -0.019 0.000 0.949 123 S CB -0.713 62.483 63.200 -0.007 0.000 0.774 123 S HN 0.200 nan 8.310 nan 0.000 0.510 124 L N 3.279 124.472 121.223 -0.050 0.000 2.581 124 L HA 0.182 4.522 4.340 -0.000 0.000 0.299 124 L C -2.115 174.813 176.870 0.096 0.000 1.261 124 L CA -1.196 53.633 54.840 -0.018 0.000 0.866 124 L CB -0.757 41.213 42.059 -0.148 0.000 1.113 124 L HN 0.148 nan 8.230 nan 0.000 0.514 125 P HA 0.235 nan 4.420 nan 0.000 0.276 125 P C -2.509 174.898 177.300 0.178 0.000 1.252 125 P CA -1.860 61.342 63.100 0.169 0.000 0.802 125 P CB -0.147 31.666 31.700 0.189 0.000 1.035 126 P HA 0.074 nan 4.420 nan 0.000 0.237 126 P C -0.540 176.756 177.300 -0.006 0.000 1.701 126 P CA 0.795 63.921 63.100 0.043 0.000 0.955 126 P CB -0.465 31.242 31.700 0.010 0.000 1.937 127 K N 0.240 120.627 120.400 -0.021 0.000 2.340 127 K HA 0.374 4.694 4.320 -0.000 0.000 0.244 127 K C -0.026 176.350 176.600 -0.373 0.000 0.973 127 K CA -0.931 55.195 56.287 -0.269 0.000 0.828 127 K CB 1.740 33.950 32.500 -0.484 0.000 1.226 127 K HN 0.042 nan 8.250 nan 0.000 0.437 128 Q N 1.790 121.373 119.800 -0.361 0.000 2.423 128 Q HA 0.208 4.548 4.340 -0.000 0.000 0.235 128 Q C -1.008 174.828 176.000 -0.273 0.000 1.100 128 Q CA -0.049 55.626 55.803 -0.212 0.000 0.908 128 Q CB 0.058 28.731 28.738 -0.109 0.000 1.312 128 Q HN 0.289 nan 8.270 nan 0.000 0.497 129 F N 0.602 120.583 119.950 0.053 0.000 2.411 129 F HA 0.213 4.740 4.527 -0.000 0.000 0.324 129 F C 1.243 177.081 175.800 0.063 0.000 1.086 129 F CA -0.927 57.125 58.000 0.087 0.000 1.028 129 F CB 0.750 39.809 39.000 0.099 0.000 1.284 129 F HN 0.359 nan 8.300 nan 0.000 0.501 130 N N 2.316 121.212 118.700 0.327 0.000 3.324 130 N HA 0.140 4.880 4.740 -0.000 0.000 0.302 130 N C -0.777 174.776 175.510 0.072 0.000 1.360 130 N CA -0.126 53.036 53.050 0.187 0.000 1.190 130 N CB -0.066 38.537 38.487 0.193 0.000 1.462 130 N HN 0.227 nan 8.380 nan 0.000 0.532 131 L N -0.438 120.776 121.223 -0.016 0.000 2.470 131 L HA 0.257 4.597 4.340 -0.000 0.000 0.243 131 L C 2.025 178.926 176.870 0.050 0.000 1.227 131 L CA 0.293 55.072 54.840 -0.102 0.000 0.824 131 L CB -0.801 41.218 42.059 -0.068 0.000 1.175 131 L HN 0.190 nan 8.230 nan 0.000 0.503 132 G N 0.212 109.076 108.800 0.106 0.000 2.670 132 G HA2 0.011 3.971 3.960 -0.000 0.000 0.219 132 G HA3 0.011 3.971 3.960 -0.000 0.000 0.219 132 G C 0.420 175.322 174.900 0.003 0.000 1.342 132 G CA 0.038 45.169 45.100 0.051 0.000 0.902 132 G HN 0.663 nan 8.290 nan 0.000 0.553 133 K N -0.034 120.307 120.400 -0.098 0.000 2.132 133 K HA 0.479 4.799 4.320 -0.000 0.000 0.240 133 K C -0.603 175.892 176.600 -0.175 0.000 1.036 133 K CA -0.752 55.427 56.287 -0.180 0.000 0.888 133 K CB 1.004 33.330 32.500 -0.290 0.000 1.071 133 K HN -0.005 nan 8.250 nan 0.000 0.502 134 V N 2.654 122.491 119.914 -0.128 0.000 2.470 134 V HA 0.014 4.134 4.120 -0.000 0.000 0.276 134 V C 0.337 176.358 176.094 -0.121 0.000 1.040 134 V CA -0.094 62.177 62.300 -0.048 0.000 1.008 134 V CB -0.195 31.608 31.823 -0.034 0.000 0.990 134 V HN 0.604 nan 8.190 nan 0.000 0.477 135 H N 2.712 121.779 119.070 -0.004 0.000 2.495 135 H HA 0.463 5.019 4.556 -0.000 0.000 0.350 135 H C -0.220 175.094 175.328 -0.024 0.000 1.202 135 H CA -0.334 55.696 56.048 -0.030 0.000 1.322 135 H CB 1.848 31.566 29.762 -0.073 0.000 1.544 135 H HN 0.541 nan 8.280 nan 0.000 0.565 136 T N 2.826 117.442 114.554 0.103 0.000 2.809 136 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 136 T C 0.334 175.051 174.700 0.028 0.000 0.992 136 T CA -0.605 61.525 62.100 0.050 0.000 0.957 136 T CB 0.749 69.637 68.868 0.034 0.000 0.942 136 T HN 0.298 nan 8.240 nan 0.000 0.439 137 I N 3.278 123.857 120.570 0.014 0.000 2.433 137 I HA 0.361 4.530 4.170 -0.000 0.000 0.292 137 I C 0.235 176.347 176.117 -0.009 0.000 1.001 137 I CA -0.940 60.354 61.300 -0.011 0.000 1.119 137 I CB 2.046 40.036 38.000 -0.018 0.000 1.289 137 I HN 0.612 nan 8.210 nan 0.000 0.438 138 T N 3.223 117.766 114.554 -0.018 0.000 2.733 138 T HA 0.649 4.999 4.350 -0.000 0.000 0.294 138 T C 0.169 174.856 174.700 -0.021 0.000 0.956 138 T CA -0.736 61.352 62.100 -0.019 0.000 0.987 138 T CB 1.401 70.257 68.868 -0.022 0.000 0.920 138 T HN 0.642 nan 8.240 nan 0.000 0.470 139 A N 4.671 127.479 122.820 -0.021 0.000 2.366 139 A HA 0.568 4.888 4.320 -0.000 0.000 0.249 139 A C -2.270 175.299 177.584 -0.023 0.000 1.084 139 A CA -1.663 50.362 52.037 -0.020 0.000 0.794 139 A CB -0.443 18.547 19.000 -0.018 0.000 1.034 139 A HN 0.619 nan 8.150 nan 0.000 0.491 140 P HA 0.379 nan 4.420 nan 0.000 0.268 140 P C -0.877 176.409 177.300 -0.023 0.000 1.541 140 P CA 0.320 63.408 63.100 -0.019 0.000 1.093 140 P CB 0.362 32.054 31.700 -0.013 0.000 1.551 141 V N 2.072 121.967 119.914 -0.031 0.000 2.848 141 V HA 0.186 4.306 4.120 -0.000 0.000 0.252 141 V C -0.704 175.359 176.094 -0.052 0.000 1.760 141 V CA -0.561 61.717 62.300 -0.037 0.000 0.901 141 V CB 1.736 33.537 31.823 -0.037 0.000 1.324 141 V HN 0.341 nan 8.190 nan 0.000 0.464 142 S N 3.988 119.658 115.700 -0.051 0.000 2.572 142 S HA 0.638 5.108 4.470 -0.000 0.000 0.279 142 S C 0.650 175.188 174.600 -0.104 0.000 1.341 142 S CA 0.527 58.688 58.200 -0.064 0.000 1.043 142 S CB 0.887 64.059 63.200 -0.045 0.000 0.887 142 S HN 1.941 nan 8.310 nan 0.000 0.516 143 G N 2.131 110.840 108.800 -0.152 0.000 2.606 143 G HA2 0.350 4.310 3.960 -0.000 0.000 0.252 143 G HA3 0.350 4.310 3.960 -0.000 0.000 0.252 143 G C -0.472 174.249 174.900 -0.297 0.000 1.206 143 G CA -0.437 44.498 45.100 -0.274 0.000 0.861 143 G HN 0.731 nan 8.290 nan 0.000 0.561 144 N N -0.365 118.086 118.700 -0.414 0.000 2.572 144 N HA 0.220 4.960 4.740 -0.000 0.000 0.287 144 N C -0.497 174.810 175.510 -0.340 0.000 1.136 144 N CA -0.837 52.043 53.050 -0.283 0.000 0.900 144 N CB 0.944 39.349 38.487 -0.137 0.000 1.484 144 N HN 0.223 nan 8.380 nan 0.000 0.526 145 F N 1.833 121.755 119.950 -0.047 0.000 2.797 145 F HA 0.235 4.762 4.527 -0.000 0.000 0.302 145 F C 1.677 177.448 175.800 -0.048 0.000 1.130 145 F CA 0.055 58.032 58.000 -0.038 0.000 1.387 145 F CB 0.458 39.450 39.000 -0.014 0.000 1.107 145 F HN 0.336 nan 8.300 nan 0.000 0.577 146 K N 0.424 120.858 120.400 0.057 0.000 2.017 146 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 146 K C 0.898 177.423 176.600 -0.125 0.000 1.035 146 K CA 0.969 57.240 56.287 -0.027 0.000 0.947 146 K CB -0.983 31.500 32.500 -0.030 0.000 0.749 146 K HN 0.112 nan 8.250 nan 0.000 0.443 147 T N 0.923 115.411 114.554 -0.110 0.000 2.903 147 T HA -0.109 4.241 4.350 -0.000 0.000 0.299 147 T C 0.858 175.486 174.700 -0.119 0.000 1.041 147 T CA 0.300 62.332 62.100 -0.113 0.000 1.138 147 T CB 0.075 68.922 68.868 -0.035 0.000 1.040 147 T HN 0.266 nan 8.240 nan 0.000 0.524 148 H N 2.083 121.158 119.070 0.009 0.000 2.491 148 H HA 0.039 4.595 4.556 -0.000 0.000 0.290 148 H C 1.146 176.478 175.328 0.008 0.000 1.050 148 H CA 1.147 57.203 56.048 0.013 0.000 1.309 148 H CB 0.154 29.924 29.762 0.014 0.000 1.392 148 H HN 0.736 nan 8.280 nan 0.000 0.554 149 K N 0.590 121.054 120.400 0.107 0.000 2.466 149 K HA 0.466 4.786 4.320 -0.000 0.000 0.260 149 K C -3.304 173.308 176.600 0.020 0.000 1.011 149 K CA -2.109 54.216 56.287 0.063 0.000 0.871 149 K CB 1.917 34.457 32.500 0.066 0.000 1.404 149 K HN -0.288 nan 8.250 nan 0.000 0.450 150 P HA 0.111 nan 4.420 nan 0.000 0.276 150 P C -0.800 176.496 177.300 -0.006 0.000 1.243 150 P CA -0.227 62.870 63.100 -0.004 0.000 0.768 150 P CB 0.939 32.643 31.700 0.007 0.000 0.856 151 A N 6.436 129.242 122.820 -0.023 0.000 2.598 151 A HA 0.003 4.323 4.320 -0.000 0.000 0.239 151 A C -1.131 176.449 177.584 -0.006 0.000 1.032 151 A CA -0.269 51.756 52.037 -0.019 0.000 0.760 151 A CB -0.911 18.069 19.000 -0.034 0.000 0.946 151 A HN 0.448 nan 8.150 nan 0.000 0.512 152 P HA -0.125 nan 4.420 nan 0.000 0.223 152 P C 0.485 177.788 177.300 0.006 0.000 1.144 152 P CA 1.479 64.583 63.100 0.007 0.000 0.783 152 P CB 0.200 31.906 31.700 0.010 0.000 0.771 153 E N -1.909 118.291 120.200 -0.000 0.000 2.479 153 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 153 E C 1.613 178.211 176.600 -0.004 0.000 1.049 153 E CA 0.160 56.560 56.400 -0.001 0.000 0.870 153 E CB -0.806 28.891 29.700 -0.005 0.000 0.944 153 E HN 0.078 nan 8.360 nan 0.000 0.492 154 V N 0.925 120.835 119.914 -0.006 0.000 2.426 154 V HA -0.102 4.017 4.120 -0.000 0.000 0.242 154 V C 1.882 177.978 176.094 0.004 0.000 1.036 154 V CA 0.764 63.061 62.300 -0.006 0.000 1.044 154 V CB -0.204 31.611 31.823 -0.013 0.000 0.688 154 V HN 0.275 nan 8.190 nan 0.000 0.462 155 I N 0.452 121.027 120.570 0.007 0.000 2.315 155 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 155 I C 2.447 178.575 176.117 0.018 0.000 1.125 155 I CA 1.904 63.213 61.300 0.014 0.000 1.392 155 I CB -0.962 37.048 38.000 0.017 0.000 1.065 155 I HN 0.533 nan 8.210 nan 0.000 0.424 156 E N 1.396 121.605 120.200 0.016 0.000 2.028 156 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 156 E C 2.085 178.695 176.600 0.017 0.000 0.984 156 E CA 2.173 58.585 56.400 0.020 0.000 0.800 156 E CB 0.065 29.776 29.700 0.017 0.000 0.758 156 E HN 0.557 nan 8.360 nan 0.000 0.448 157 T N -1.419 113.141 114.554 0.010 0.000 3.051 157 T HA 0.070 4.420 4.350 -0.000 0.000 0.269 157 T C 1.714 176.419 174.700 0.009 0.000 1.127 157 T CA 0.870 62.974 62.100 0.007 0.000 1.107 157 T CB 0.026 68.894 68.868 -0.001 0.000 0.898 157 T HN 0.210 nan 8.240 nan 0.000 0.517 158 A N 1.251 124.078 122.820 0.011 0.000 1.935 158 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 158 A C 2.301 179.892 177.584 0.012 0.000 1.178 158 A CA 0.400 52.444 52.037 0.010 0.000 0.640 158 A CB -0.472 18.534 19.000 0.010 0.000 0.825 158 A HN 0.522 nan 8.150 nan 0.000 0.447 159 I N -0.004 120.578 120.570 0.020 0.000 2.315 159 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 159 I C 1.277 177.411 176.117 0.028 0.000 1.117 159 I CA 1.467 62.785 61.300 0.030 0.000 1.404 159 I CB -0.329 37.700 38.000 0.048 0.000 1.071 159 I HN 0.400 nan 8.210 nan 0.000 0.419 160 N N -0.467 118.247 118.700 0.024 0.000 2.236 160 N HA 0.044 4.784 4.740 -0.000 0.000 0.196 160 N C 0.357 175.882 175.510 0.026 0.000 1.114 160 N CA -0.203 52.860 53.050 0.022 0.000 0.859 160 N CB 0.303 38.801 38.487 0.019 0.000 0.982 160 N HN 0.393 nan 8.380 nan 0.000 0.493 161 C N 0.005 119.319 119.300 0.023 0.000 2.362 161 C HA 0.723 5.183 4.460 -0.000 0.000 0.363 161 C C 1.417 176.437 174.990 0.051 0.000 1.220 161 C CA -1.825 57.209 59.018 0.027 0.000 2.379 161 C CB -0.029 27.718 27.740 0.012 0.000 2.351 161 C HN 0.470 nan 8.230 nan 0.000 0.582 162 C N 2.021 121.370 119.300 0.081 0.000 2.403 162 C HA 0.915 5.375 4.460 -0.000 0.000 0.361 162 C C 0.584 175.641 174.990 0.111 0.000 1.274 162 C CA 0.117 59.227 59.018 0.154 0.000 2.433 162 C CB 0.151 28.091 27.740 0.334 0.000 2.323 162 C HN 1.148 nan 8.230 nan 0.000 0.614 163 T N -0.775 113.855 114.554 0.128 0.000 2.907 163 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 163 T C -0.485 174.298 174.700 0.138 0.000 1.043 163 T CA -0.247 61.910 62.100 0.094 0.000 1.003 163 T CB 1.408 70.289 68.868 0.022 0.000 1.084 163 T HN 1.112 nan 8.240 nan 0.000 0.483 164 S N 1.336 117.124 115.700 0.146 0.000 2.480 164 S HA 0.520 4.990 4.470 -0.000 0.000 0.286 164 S C 0.110 174.795 174.600 0.141 0.000 1.180 164 S CA -0.923 57.371 58.200 0.157 0.000 1.075 164 S CB -0.493 62.817 63.200 0.183 0.000 0.996 164 S HN 0.592 nan 8.310 nan 0.000 0.487 165 I N 4.532 125.173 120.570 0.119 0.000 2.752 165 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 165 I C 0.090 176.276 176.117 0.114 0.000 1.188 165 I CA 0.029 61.389 61.300 0.100 0.000 1.427 165 I CB 0.365 38.415 38.000 0.084 0.000 1.365 165 I HN 0.495 nan 8.210 nan 0.000 0.585 166 I N 7.712 128.356 120.570 0.123 0.000 2.337 166 I HA 0.265 4.434 4.170 -0.000 0.000 0.285 166 I C -2.162 173.980 176.117 0.042 0.000 1.041 166 I CA -2.371 58.994 61.300 0.109 0.000 1.199 166 I CB 0.401 38.522 38.000 0.200 0.000 1.370 166 I HN 0.201 nan 8.210 nan 0.000 0.470 167 P HA 0.036 nan 4.420 nan 0.000 0.256 167 P C -0.022 177.219 177.300 -0.098 0.000 1.189 167 P CA 0.428 63.519 63.100 -0.015 0.000 0.808 167 P CB -0.004 31.688 31.700 -0.013 0.000 0.793 168 N N 2.664 121.257 118.700 -0.177 0.000 2.415 168 N HA 0.035 4.775 4.740 -0.000 0.000 0.248 168 N C 0.145 175.401 175.510 -0.424 0.000 1.271 168 N CA 0.118 52.877 53.050 -0.485 0.000 0.913 168 N CB 0.557 38.396 38.487 -1.080 0.000 1.129 168 N HN 0.439 nan 8.380 nan 0.000 0.444 169 D N -1.527 118.593 120.400 -0.466 0.000 2.315 169 D HA -0.057 4.583 4.640 -0.000 0.000 0.272 169 D C -1.048 175.131 176.300 -0.203 0.000 1.238 169 D CA -0.180 53.685 54.000 -0.225 0.000 1.160 169 D CB -0.063 40.667 40.800 -0.116 0.000 1.780 169 D HN 0.511 nan 8.370 nan 0.000 0.484 170 D N 1.071 121.324 120.400 -0.245 0.000 2.551 170 D HA 0.074 4.714 4.640 -0.000 0.000 0.223 170 D C -0.883 175.251 176.300 -0.277 0.000 1.144 170 D CA -0.354 53.547 54.000 -0.165 0.000 1.025 170 D CB -0.710 40.017 40.800 -0.121 0.000 1.085 170 D HN 0.170 nan 8.370 nan 0.000 0.506 171 Y N 0.892 121.135 120.300 -0.096 0.000 2.442 171 Y HA 0.147 4.697 4.550 -0.000 0.000 0.330 171 Y C 0.635 176.546 175.900 0.020 0.000 1.129 171 Y CA -0.498 57.545 58.100 -0.095 0.000 1.365 171 Y CB 0.276 38.729 38.460 -0.012 0.000 1.233 171 Y HN 0.167 nan 8.280 nan 0.000 0.529 172 F N 4.984 125.053 119.950 0.199 0.000 2.543 172 F HA 0.199 4.726 4.527 -0.000 0.000 0.375 172 F C -1.457 174.416 175.800 0.121 0.000 1.075 172 F CA -3.065 55.011 58.000 0.128 0.000 1.225 172 F CB -0.442 38.620 39.000 0.103 0.000 1.099 172 F HN 0.375 nan 8.300 nan 0.000 0.561 173 P HA 0.018 nan 4.420 nan 0.000 0.272 173 P C -0.669 176.720 177.300 0.148 0.000 1.248 173 P CA -0.312 62.887 63.100 0.166 0.000 0.799 173 P CB 0.419 32.185 31.700 0.110 0.000 0.997 174 V N 1.647 121.619 119.914 0.098 0.000 2.405 174 V HA 0.081 4.200 4.120 -0.000 0.000 0.264 174 V C 0.798 176.917 176.094 0.042 0.000 1.048 174 V CA 0.053 62.399 62.300 0.077 0.000 0.966 174 V CB -0.305 31.550 31.823 0.054 0.000 1.015 174 V HN 0.406 nan 8.190 nan 0.000 0.477 175 K N 3.240 123.659 120.400 0.031 0.000 2.202 175 K HA 0.179 4.499 4.320 -0.000 0.000 0.264 175 K C 0.677 177.272 176.600 -0.008 0.000 1.010 175 K CA -0.516 55.773 56.287 0.003 0.000 0.940 175 K CB 0.676 33.170 32.500 -0.009 0.000 0.983 175 K HN 0.615 nan 8.250 nan 0.000 0.475 176 D N 0.482 120.874 120.400 -0.014 0.000 2.350 176 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 176 D C 1.407 177.685 176.300 -0.037 0.000 0.968 176 D CA 1.132 55.118 54.000 -0.024 0.000 0.894 176 D CB -0.029 40.759 40.800 -0.020 0.000 0.909 176 D HN 0.564 nan 8.370 nan 0.000 0.520 177 T N -0.133 114.404 114.554 -0.029 0.000 3.081 177 T HA -0.051 4.299 4.350 -0.000 0.000 0.250 177 T C 0.258 174.918 174.700 -0.067 0.000 1.100 177 T CA -0.413 61.671 62.100 -0.026 0.000 1.038 177 T CB -0.053 68.821 68.868 0.009 0.000 0.962 177 T HN -0.192 nan 8.240 nan 0.000 0.516 178 D N 1.534 121.862 120.400 -0.119 0.000 2.472 178 D HA 0.093 4.733 4.640 -0.000 0.000 0.248 178 D C 0.341 176.253 176.300 -0.646 0.000 1.174 178 D CA 0.580 54.341 54.000 -0.399 0.000 0.883 178 D CB -0.040 40.637 40.800 -0.205 0.000 1.149 178 D HN 0.394 nan 8.370 nan 0.000 0.488 179 F N 0.497 119.413 119.950 -1.722 0.000 2.746 179 F HA -0.313 4.214 4.527 -0.000 0.000 0.315 179 F C 1.438 176.775 175.800 -0.772 0.000 0.666 179 F CA 0.312 57.297 58.000 -1.692 0.000 1.381 179 F CB -2.013 36.316 39.000 -1.119 0.000 1.739 179 F HN 0.427 nan 8.300 nan 0.000 0.322 180 N N 0.279 118.803 118.700 -0.292 0.000 2.120 180 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 180 N C 1.709 177.170 175.510 -0.082 0.000 1.024 180 N CA 1.420 54.379 53.050 -0.153 0.000 0.852 180 N CB -0.188 38.265 38.487 -0.057 0.000 1.003 180 N HN 0.453 nan 8.380 nan 0.000 0.424 181 S N 0.545 116.305 115.700 0.100 0.000 2.537 181 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 181 S C 1.908 176.643 174.600 0.225 0.000 0.981 181 S CA 0.267 58.602 58.200 0.225 0.000 0.948 181 S CB -0.477 62.944 63.200 0.368 0.000 0.759 181 S HN 0.173 nan 8.310 nan 0.000 0.531 182 V N 1.795 121.733 119.914 0.040 0.000 2.219 182 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 182 V C 1.967 178.163 176.094 0.169 0.000 1.053 182 V CA 2.113 64.455 62.300 0.069 0.000 1.009 182 V CB -0.853 30.872 31.823 -0.163 0.000 0.636 182 V HN 0.745 nan 8.190 nan 0.000 0.445 183 W N -0.560 120.821 121.300 0.135 0.000 2.298 183 W HA -0.344 4.316 4.660 -0.000 0.000 0.328 183 W C 2.539 179.131 176.519 0.123 0.000 1.259 183 W CA 1.583 58.986 57.345 0.096 0.000 1.251 183 W CB -1.036 28.462 29.460 0.064 0.000 1.161 183 W HN 0.526 nan 8.180 nan 0.000 0.466 184 H N 0.864 120.113 119.070 0.298 0.000 2.321 184 H HA -0.219 4.337 4.556 -0.000 0.000 0.295 184 H C 1.693 177.141 175.328 0.200 0.000 1.102 184 H CA 2.567 58.736 56.048 0.201 0.000 1.266 184 H CB -0.637 29.206 29.762 0.135 0.000 1.363 184 H HN -0.012 nan 8.280 nan 0.000 0.492 185 D N 0.363 120.809 120.400 0.077 0.000 2.103 185 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 185 D C 2.465 178.711 176.300 -0.091 0.000 0.997 185 D CA 1.990 55.996 54.000 0.010 0.000 0.833 185 D CB -0.522 40.405 40.800 0.212 0.000 0.961 185 D HN 0.579 nan 8.370 nan 0.000 0.447 186 I N -0.184 120.341 120.570 -0.075 0.000 2.118 186 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 186 I C 2.495 178.434 176.117 -0.298 0.000 1.070 186 I CA 1.296 62.349 61.300 -0.413 0.000 1.327 186 I CB -0.767 37.069 38.000 -0.273 0.000 1.034 186 I HN -0.056 nan 8.210 nan 0.000 0.405 187 Y N 2.037 122.219 120.300 -0.197 0.000 2.069 187 Y HA -0.378 4.172 4.550 -0.000 0.000 0.278 187 Y C 3.005 178.787 175.900 -0.195 0.000 1.175 187 Y CA 2.565 60.569 58.100 -0.161 0.000 1.134 187 Y CB -0.299 38.127 38.460 -0.057 0.000 0.965 187 Y HN 0.056 nan 8.280 nan 0.000 0.498 188 R N 0.150 120.589 120.500 -0.101 0.000 2.061 188 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 188 R C 1.876 178.081 176.300 -0.159 0.000 1.140 188 R CA 2.056 58.079 56.100 -0.128 0.000 0.940 188 R CB -0.636 29.544 30.300 -0.199 0.000 0.839 188 R HN 0.299 nan 8.270 nan 0.000 0.429 189 D N 0.896 121.190 120.400 -0.176 0.000 2.116 189 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 189 D C 2.035 178.232 176.300 -0.171 0.000 0.998 189 D CA 1.373 55.300 54.000 -0.121 0.000 0.836 189 D CB -0.145 40.596 40.800 -0.099 0.000 0.951 189 D HN 0.269 nan 8.370 nan 0.000 0.449 190 I N 0.767 121.145 120.570 -0.320 0.000 2.226 190 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 190 I C 2.486 178.463 176.117 -0.232 0.000 1.100 190 I CA 0.794 61.922 61.300 -0.286 0.000 1.374 190 I CB -0.806 36.973 38.000 -0.369 0.000 1.057 190 I HN 0.040 nan 8.210 nan 0.000 0.413 191 R N 0.932 121.258 120.500 -0.289 0.000 2.105 191 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 191 R C 1.693 177.911 176.300 -0.137 0.000 1.135 191 R CA 1.656 57.605 56.100 -0.251 0.000 0.967 191 R CB -0.009 30.105 30.300 -0.310 0.000 0.861 191 R HN 0.329 nan 8.270 nan 0.000 0.442 192 A N 0.715 123.474 122.820 -0.101 0.000 2.415 192 A HA 0.102 4.422 4.320 -0.000 0.000 0.248 192 A C 0.416 177.983 177.584 -0.028 0.000 1.299 192 A CA -0.025 51.983 52.037 -0.048 0.000 0.899 192 A CB -0.057 18.932 19.000 -0.019 0.000 0.997 192 A HN 0.387 nan 8.150 nan 0.000 0.506 193 S N -0.018 115.655 115.700 -0.046 0.000 2.568 193 S HA 0.261 4.731 4.470 -0.000 0.000 0.282 193 S C -0.544 174.051 174.600 -0.008 0.000 1.338 193 S CA -0.239 57.952 58.200 -0.015 0.000 1.045 193 S CB 1.058 64.237 63.200 -0.035 0.000 0.873 193 S HN 0.277 nan 8.310 nan 0.000 0.516 194 D N 0.641 121.049 120.400 0.012 0.000 2.492 194 D HA 0.299 4.939 4.640 -0.000 0.000 0.248 194 D C 1.061 177.368 176.300 0.012 0.000 1.101 194 D CA -0.307 53.698 54.000 0.009 0.000 0.840 194 D CB 2.007 42.817 40.800 0.017 0.000 1.209 194 D HN 0.649 nan 8.370 nan 0.000 0.524 195 S N 2.856 118.559 115.700 0.005 0.000 2.493 195 S HA -0.210 4.259 4.470 -0.000 0.000 0.243 195 S C 0.962 175.570 174.600 0.013 0.000 0.991 195 S CA 0.977 59.179 58.200 0.004 0.000 0.957 195 S CB -0.141 63.062 63.200 0.004 0.000 0.756 195 S HN 0.546 nan 8.310 nan 0.000 0.521 196 N N 0.814 119.527 118.700 0.021 0.000 2.181 196 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 196 N C 1.222 176.753 175.510 0.035 0.000 1.182 196 N CA 0.629 53.697 53.050 0.031 0.000 0.893 196 N CB -0.244 38.262 38.487 0.032 0.000 1.032 196 N HN 0.530 nan 8.380 nan 0.000 0.513 197 S N -0.783 114.937 115.700 0.034 0.000 2.470 197 S HA 0.073 4.542 4.470 -0.000 0.000 0.222 197 S C 0.770 175.403 174.600 0.054 0.000 1.024 197 S CA 0.451 58.675 58.200 0.040 0.000 0.931 197 S CB -0.436 62.787 63.200 0.038 0.000 0.791 197 S HN 0.337 nan 8.310 nan 0.000 0.513 198 T N 1.005 115.592 114.554 0.056 0.000 2.841 198 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 198 T C -1.525 173.186 174.700 0.018 0.000 0.991 198 T CA -0.701 61.443 62.100 0.074 0.000 0.966 198 T CB 1.370 70.323 68.868 0.142 0.000 0.962 198 T HN 0.277 nan 8.240 nan 0.000 0.438 199 K N 4.115 124.501 120.400 -0.024 0.000 2.501 199 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 199 K C -1.316 175.119 176.600 -0.275 0.000 0.934 199 K CA -0.816 55.363 56.287 -0.180 0.000 0.797 199 K CB 2.502 34.879 32.500 -0.206 0.000 1.270 199 K HN 0.580 nan 8.250 nan 0.000 0.431 200 I N 2.461 122.808 120.570 -0.372 0.000 2.465 200 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 200 I C -1.153 174.773 176.117 -0.319 0.000 1.014 200 I CA -0.737 60.416 61.300 -0.244 0.000 1.093 200 I CB 1.111 39.080 38.000 -0.052 0.000 1.267 200 I HN 0.476 nan 8.210 nan 0.000 0.431 201 Y N 5.180 125.562 120.300 0.136 0.000 2.485 201 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 201 Y C -0.763 175.310 175.900 0.289 0.000 0.998 201 Y CA -0.851 57.358 58.100 0.182 0.000 1.059 201 Y CB 2.282 40.805 38.460 0.105 0.000 1.234 201 Y HN 0.409 nan 8.280 nan 0.000 0.461 202 F N 3.590 123.764 119.950 0.372 0.000 2.493 202 F HA 0.436 4.963 4.527 -0.000 0.000 0.329 202 F C -0.077 175.869 175.800 0.242 0.000 1.126 202 F CA -1.203 56.992 58.000 0.324 0.000 0.937 202 F CB 0.969 40.213 39.000 0.408 0.000 1.146 202 F HN 0.609 nan 8.300 nan 0.000 0.442 203 N N 5.445 123.706 118.700 -0.732 0.000 2.702 203 N HA -0.306 4.434 4.740 -0.000 0.000 0.255 203 N C -0.111 175.283 175.510 -0.192 0.000 0.983 203 N CA 1.399 54.129 53.050 -0.533 0.000 0.768 203 N CB -1.061 36.970 38.487 -0.759 0.000 0.918 203 N HN 0.810 nan 8.380 nan 0.000 0.540 204 N N -2.338 116.316 118.700 -0.076 0.000 2.753 204 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 204 N C -0.381 175.174 175.510 0.075 0.000 1.097 204 N CA 1.160 54.168 53.050 -0.070 0.000 0.786 204 N CB -1.151 37.251 38.487 -0.142 0.000 1.137 204 N HN 0.596 nan 8.380 nan 0.000 0.566 205 I N 1.328 122.036 120.570 0.230 0.000 2.331 205 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 205 I C 0.946 177.374 176.117 0.518 0.000 0.998 205 I CA -0.492 61.007 61.300 0.331 0.000 1.267 205 I CB 1.397 39.590 38.000 0.322 0.000 1.386 205 I HN -0.020 nan 8.210 nan 0.000 0.476 206 E N 6.996 127.473 120.200 0.462 0.000 2.217 206 E HA 0.248 4.598 4.350 -0.000 0.000 0.279 206 E C -0.719 176.006 176.600 0.209 0.000 1.068 206 E CA -0.412 56.145 56.400 0.263 0.000 0.882 206 E CB 0.584 30.397 29.700 0.188 0.000 1.039 206 E HN 0.431 nan 8.360 nan 0.000 0.418 207 I N 7.425 128.051 120.570 0.093 0.000 2.416 207 I HA 0.182 4.351 4.170 -0.000 0.000 0.288 207 I C -1.941 174.161 176.117 -0.025 0.000 1.051 207 I CA -2.290 59.000 61.300 -0.017 0.000 1.375 207 I CB 0.819 38.749 38.000 -0.117 0.000 1.407 207 I HN 0.437 nan 8.210 nan 0.000 0.516 208 P HA 0.035 nan 4.420 nan 0.000 0.264 208 P C 0.909 178.168 177.300 -0.068 0.000 1.193 208 P CA -0.038 63.052 63.100 -0.017 0.000 0.763 208 P CB 0.641 32.313 31.700 -0.046 0.000 0.810 209 L N 2.523 123.710 121.223 -0.059 0.000 1.971 209 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 209 L C 1.896 178.709 176.870 -0.094 0.000 1.072 209 L CA 1.862 56.660 54.840 -0.071 0.000 0.758 209 L CB -0.594 41.432 42.059 -0.054 0.000 0.889 209 L HN 0.416 nan 8.230 nan 0.000 0.433 210 K N -0.082 120.265 120.400 -0.089 0.000 2.442 210 K HA -0.114 4.206 4.320 -0.000 0.000 0.198 210 K C 1.747 178.272 176.600 -0.126 0.000 1.042 210 K CA 0.708 56.934 56.287 -0.102 0.000 0.958 210 K CB -0.451 31.999 32.500 -0.083 0.000 0.766 210 K HN 0.215 nan 8.250 nan 0.000 0.474 211 L N 1.218 122.355 121.223 -0.143 0.000 2.127 211 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 211 L C 1.849 178.627 176.870 -0.153 0.000 1.080 211 L CA 1.065 55.811 54.840 -0.157 0.000 0.768 211 L CB -0.267 41.673 42.059 -0.197 0.000 0.924 211 L HN 0.079 nan 8.230 nan 0.000 0.444 212 I N -2.121 118.351 120.570 -0.163 0.000 2.546 212 I HA -0.037 4.133 4.170 -0.000 0.000 0.255 212 I C 2.313 178.309 176.117 -0.202 0.000 1.163 212 I CA 1.217 62.390 61.300 -0.211 0.000 1.457 212 I CB -1.819 36.081 38.000 -0.166 0.000 1.092 212 I HN 0.238 nan 8.210 nan 0.000 0.434 213 A N 2.283 124.998 122.820 -0.174 0.000 1.865 213 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 213 A C 1.901 179.391 177.584 -0.157 0.000 1.191 213 A CA 2.308 54.238 52.037 -0.178 0.000 0.623 213 A CB -0.859 18.043 19.000 -0.164 0.000 0.826 213 A HN 0.412 nan 8.150 nan 0.000 0.444 214 D N -0.209 120.108 120.400 -0.138 0.000 2.149 214 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 214 D C 1.862 178.087 176.300 -0.126 0.000 0.990 214 D CA 0.659 54.591 54.000 -0.114 0.000 0.839 214 D CB -0.348 40.394 40.800 -0.098 0.000 0.948 214 D HN 0.367 nan 8.370 nan 0.000 0.460 215 L N 1.119 122.235 121.223 -0.178 0.000 1.970 215 L HA -0.158 4.181 4.340 -0.000 0.000 0.212 215 L C 2.450 179.207 176.870 -0.188 0.000 1.071 215 L CA 1.460 56.161 54.840 -0.232 0.000 0.751 215 L CB -0.485 41.312 42.059 -0.435 0.000 0.889 215 L HN 0.104 nan 8.230 nan 0.000 0.432 216 I N -2.850 117.609 120.570 -0.185 0.000 2.361 216 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 216 I C 2.182 178.237 176.117 -0.104 0.000 1.133 216 I CA 1.938 63.148 61.300 -0.150 0.000 1.413 216 I CB -0.806 37.109 38.000 -0.141 0.000 1.073 216 I HN 0.433 nan 8.210 nan 0.000 0.424 217 N N 1.187 119.834 118.700 -0.088 0.000 2.039 217 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 217 N C 1.818 177.293 175.510 -0.057 0.000 1.044 217 N CA 1.341 54.363 53.050 -0.047 0.000 0.847 217 N CB 0.019 38.480 38.487 -0.043 0.000 1.030 217 N HN 0.350 nan 8.380 nan 0.000 0.422 218 E N 0.801 120.960 120.200 -0.068 0.000 2.219 218 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 218 E C 1.936 178.491 176.600 -0.075 0.000 0.998 218 E CA 0.652 57.015 56.400 -0.061 0.000 0.818 218 E CB -0.126 29.541 29.700 -0.055 0.000 0.741 218 E HN 0.526 nan 8.360 nan 0.000 0.477 219 L N -1.098 120.061 121.223 -0.106 0.000 2.418 219 L HA 0.034 4.373 4.340 -0.000 0.000 0.218 219 L C 1.644 178.414 176.870 -0.167 0.000 1.125 219 L CA 0.699 55.455 54.840 -0.139 0.000 0.835 219 L CB 0.117 42.068 42.059 -0.181 0.000 0.953 219 L HN 0.288 nan 8.230 nan 0.000 0.454 220 G N 0.660 109.379 108.800 -0.136 0.000 2.255 220 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.196 220 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.196 220 G C 0.451 175.272 174.900 -0.133 0.000 0.998 220 G CA -0.030 44.996 45.100 -0.125 0.000 0.656 220 G HN 0.327 nan 8.290 nan 0.000 0.490 221 I N 1.360 121.835 120.570 -0.158 0.000 2.574 221 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 221 I C -0.065 176.091 176.117 0.065 0.000 1.131 221 I CA -0.429 60.813 61.300 -0.096 0.000 1.352 221 I CB -0.229 37.724 38.000 -0.078 0.000 1.431 221 I HN 0.186 nan 8.210 nan 0.000 0.543 222 N N 5.083 123.735 118.700 -0.080 0.000 3.002 222 N HA 0.288 5.028 4.740 -0.000 0.000 0.331 222 N C 0.185 175.324 175.510 -0.619 0.000 1.384 222 N CA -0.795 52.112 53.050 -0.239 0.000 0.780 222 N CB 0.400 38.862 38.487 -0.042 0.000 1.492 222 N HN 0.544 nan 8.380 nan 0.000 0.608 223 E N 0.239 120.082 120.200 -0.596 0.000 2.028 223 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 223 E C -0.023 176.564 176.600 -0.021 0.000 0.988 223 E CA 0.965 57.172 56.400 -0.321 0.000 0.799 223 E CB -0.178 29.450 29.700 -0.120 0.000 0.755 223 E HN 0.380 nan 8.360 nan 0.000 0.447 224 F N 1.769 121.626 119.950 -0.156 0.000 2.604 224 F HA 0.140 4.667 4.527 -0.000 0.000 0.337 224 F C 0.334 176.078 175.800 -0.094 0.000 1.294 224 F CA 0.014 57.958 58.000 -0.095 0.000 1.066 224 F CB 0.106 39.065 39.000 -0.067 0.000 1.391 224 F HN -0.006 nan 8.300 nan 0.000 0.652 225 I N 2.535 123.074 120.570 -0.051 0.000 2.787 225 I HA 0.169 4.338 4.170 -0.000 0.000 0.294 225 I C -1.637 174.471 176.117 -0.015 0.000 1.365 225 I CA -0.785 60.487 61.300 -0.046 0.000 1.029 225 I CB 1.903 39.867 38.000 -0.060 0.000 1.313 225 I HN 0.026 nan 8.210 nan 0.000 0.431 226 D N 3.587 123.992 120.400 0.009 0.000 2.316 226 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 226 D C 1.276 177.691 176.300 0.191 0.000 1.171 226 D CA 0.273 54.300 54.000 0.044 0.000 0.856 226 D CB 1.466 42.271 40.800 0.008 0.000 1.090 226 D HN 0.506 nan 8.370 nan 0.000 0.476 227 S N 3.372 119.168 115.700 0.161 0.000 2.428 227 S HA -0.323 4.147 4.470 -0.000 0.000 0.240 227 S C 1.490 176.155 174.600 0.109 0.000 1.036 227 S CA 1.234 59.529 58.200 0.158 0.000 1.009 227 S CB -0.193 63.024 63.200 0.028 0.000 0.803 227 S HN 0.517 nan 8.310 nan 0.000 0.486 228 K N 1.107 121.577 120.400 0.118 0.000 2.137 228 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 228 K C 0.337 177.050 176.600 0.189 0.000 1.052 228 K CA 0.403 56.741 56.287 0.084 0.000 0.961 228 K CB 0.001 32.523 32.500 0.038 0.000 0.741 228 K HN 0.187 nan 8.250 nan 0.000 0.452 229 K N 2.324 122.873 120.400 0.249 0.000 2.530 229 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 229 K C 0.299 177.068 176.600 0.281 0.000 1.004 229 K CA 0.676 57.082 56.287 0.199 0.000 1.071 229 K CB -0.227 32.330 32.500 0.095 0.000 0.876 229 K HN 0.292 nan 8.250 nan 0.000 0.487 230 E N 2.949 123.246 120.200 0.162 0.000 2.366 230 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 230 E C -0.403 176.234 176.600 0.061 0.000 1.051 230 E CA -0.683 55.811 56.400 0.156 0.000 0.884 230 E CB 0.489 30.245 29.700 0.093 0.000 1.006 230 E HN 0.346 nan 8.360 nan 0.000 0.417 231 L N 3.206 124.447 121.223 0.030 0.000 2.264 231 L HA 0.222 4.562 4.340 -0.000 0.000 0.289 231 L C 1.045 177.889 176.870 -0.043 0.000 1.044 231 L CA -0.058 54.728 54.840 -0.090 0.000 0.807 231 L CB 1.001 42.949 42.059 -0.186 0.000 1.192 231 L HN 0.768 nan 8.230 nan 0.000 0.425 235 S N -0.948 114.787 115.700 0.059 0.000 2.617 235 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 235 S C 0.677 175.348 174.600 0.120 0.000 1.189 235 S CA -0.529 57.726 58.200 0.091 0.000 1.036 235 S CB 1.468 64.717 63.200 0.081 0.000 1.014 235 S HN 0.697 nan 8.310 nan 0.000 0.522 236 Y N 2.966 123.283 120.300 0.029 0.000 2.096 236 Y HA -0.353 4.197 4.550 -0.000 0.000 0.278 236 Y C 2.009 177.927 175.900 0.030 0.000 1.192 236 Y CA 2.618 60.736 58.100 0.028 0.000 1.143 236 Y CB -0.684 37.788 38.460 0.019 0.000 0.963 236 Y HN 0.767 nan 8.280 nan 0.000 0.505 237 N N 0.228 119.069 118.700 0.235 0.000 2.007 237 N HA -0.241 4.499 4.740 -0.000 0.000 0.197 237 N C 1.842 177.362 175.510 0.015 0.000 1.050 237 N CA 2.074 55.198 53.050 0.123 0.000 0.856 237 N CB -0.675 37.887 38.487 0.124 0.000 1.050 237 N HN 0.521 nan 8.380 nan 0.000 0.423 238 Q N -0.529 119.288 119.800 0.027 0.000 2.096 238 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 238 Q C 1.969 177.963 176.000 -0.011 0.000 0.993 238 Q CA 2.033 57.841 55.803 0.008 0.000 0.862 238 Q CB -0.235 28.512 28.738 0.014 0.000 0.915 238 Q HN 0.525 nan 8.270 nan 0.000 0.416 239 L N -2.387 118.823 121.223 -0.021 0.000 2.416 239 L HA 0.121 4.461 4.340 -0.000 0.000 0.216 239 L C 1.619 178.452 176.870 -0.062 0.000 1.098 239 L CA 1.229 56.069 54.840 0.001 0.000 0.840 239 L CB -0.493 41.612 42.059 0.077 0.000 0.981 239 L HN 0.105 nan 8.230 nan 0.000 0.462 240 N N 0.404 118.986 118.700 -0.197 0.000 2.205 240 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 240 N C 1.227 176.678 175.510 -0.099 0.000 1.015 240 N CA 0.958 53.853 53.050 -0.259 0.000 0.862 240 N CB 0.155 38.346 38.487 -0.493 0.000 0.986 240 N HN 0.364 nan 8.380 nan 0.000 0.429 241 K N 1.241 121.604 120.400 -0.061 0.000 2.103 241 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 241 K C 2.102 178.692 176.600 -0.016 0.000 1.052 241 K CA 0.691 56.962 56.287 -0.025 0.000 0.945 241 K CB -0.615 31.876 32.500 -0.016 0.000 0.722 241 K HN 0.520 nan 8.250 nan 0.000 0.443 242 I N -0.716 119.846 120.570 -0.012 0.000 2.406 242 I HA -0.034 4.136 4.170 -0.000 0.000 0.249 242 I C 2.111 178.220 176.117 -0.014 0.000 1.122 242 I CA 0.824 62.116 61.300 -0.014 0.000 1.431 242 I CB -0.498 37.496 38.000 -0.010 0.000 1.087 242 I HN -0.006 nan 8.210 nan 0.000 0.424 243 I N -0.073 120.516 120.570 0.031 0.000 2.916 243 I HA -0.092 4.078 4.170 -0.000 0.000 0.267 243 I C 1.597 177.773 176.117 0.100 0.000 1.263 243 I CA 1.272 62.614 61.300 0.070 0.000 1.471 243 I CB -0.706 37.400 38.000 0.178 0.000 1.089 243 I HN 0.185 nan 8.210 nan 0.000 0.468 244 N N 1.507 120.240 118.700 0.055 0.000 2.368 244 N HA -0.048 4.692 4.740 -0.000 0.000 0.176 244 N C 1.911 177.440 175.510 0.032 0.000 1.021 244 N CA 1.524 54.617 53.050 0.071 0.000 0.888 244 N CB -0.013 38.499 38.487 0.041 0.000 0.995 244 N HN 0.574 nan 8.380 nan 0.000 0.437 245 S N -0.607 115.084 115.700 -0.015 0.000 2.593 245 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 245 S C 1.108 175.662 174.600 -0.077 0.000 0.966 245 S CA 0.100 58.279 58.200 -0.034 0.000 0.914 245 S CB 0.146 63.325 63.200 -0.036 0.000 0.776 245 S HN 0.181 nan 8.310 nan 0.000 0.523 246 N N 0.272 118.877 118.700 -0.159 0.000 2.250 246 N HA 0.241 4.981 4.740 -0.000 0.000 0.190 246 N C -1.052 174.197 175.510 -0.436 0.000 1.116 246 N CA 0.330 53.191 53.050 -0.316 0.000 0.881 246 N CB 0.373 38.593 38.487 -0.444 0.000 1.006 246 N HN 0.372 nan 8.380 nan 0.000 0.491 247 F N 0.753 120.763 119.950 0.099 0.000 2.449 247 F HA 0.425 4.951 4.527 -0.000 0.000 0.329 247 F C -1.758 174.035 175.800 -0.012 0.000 1.245 247 F CA -2.451 55.609 58.000 0.100 0.000 1.193 247 F CB 1.489 40.632 39.000 0.240 0.000 1.425 247 F HN -0.176 nan 8.300 nan 0.000 0.544 248 P HA -0.147 nan 4.420 nan 0.000 0.218 248 P C 0.291 177.580 177.300 -0.019 0.000 1.148 248 P CA 1.277 64.390 63.100 0.022 0.000 0.822 248 P CB 0.183 31.884 31.700 0.002 0.000 0.784 249 Q N -0.335 119.415 119.800 -0.084 0.000 2.651 249 Q HA 0.075 4.415 4.340 -0.000 0.000 0.224 249 Q C 0.916 176.807 176.000 -0.182 0.000 1.094 249 Q CA 0.777 56.463 55.803 -0.195 0.000 1.018 249 Q CB -0.126 28.362 28.738 -0.417 0.000 1.292 249 Q HN 0.135 nan 8.270 nan 0.000 0.588 250 Q N 0.177 119.867 119.800 -0.184 0.000 2.089 250 Q HA 0.212 4.552 4.340 -0.000 0.000 0.248 250 Q C -0.916 175.020 176.000 -0.106 0.000 0.828 250 Q CA -0.205 55.533 55.803 -0.108 0.000 1.102 250 Q CB 0.584 29.292 28.738 -0.051 0.000 1.221 250 Q HN 0.590 nan 8.270 nan 0.000 0.455 251 D N 1.153 121.431 120.400 -0.204 0.000 2.429 251 D HA -0.093 4.547 4.640 -0.000 0.000 0.233 251 D C 1.276 177.604 176.300 0.046 0.000 1.202 251 D CA 0.068 54.025 54.000 -0.071 0.000 0.879 251 D CB 0.954 41.727 40.800 -0.045 0.000 1.212 251 D HN 0.020 nan 8.370 nan 0.000 0.465 252 L N 2.288 123.549 121.223 0.063 0.000 2.179 252 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 252 L C 2.051 178.957 176.870 0.060 0.000 1.096 252 L CA 1.295 56.164 54.840 0.047 0.000 0.779 252 L CB -0.569 41.505 42.059 0.025 0.000 0.922 252 L HN 0.726 nan 8.230 nan 0.000 0.443 253 C N -1.590 117.773 119.300 0.104 0.000 2.462 253 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 253 C C 2.483 177.454 174.990 -0.031 0.000 1.253 253 C CA 0.126 59.157 59.018 0.022 0.000 1.713 253 C CB -1.916 25.817 27.740 -0.012 0.000 2.049 253 C HN 0.444 nan 8.230 nan 0.000 0.477 254 F N 1.599 121.437 119.950 -0.187 0.000 2.147 254 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 254 F C 2.778 178.430 175.800 -0.247 0.000 1.084 254 F CA 2.101 59.910 58.000 -0.319 0.000 1.268 254 F CB -1.164 37.631 39.000 -0.342 0.000 1.009 254 F HN 0.198 nan 8.300 nan 0.000 0.486 255 Q N 0.279 120.111 119.800 0.052 0.000 2.181 255 Q HA -0.170 4.170 4.340 -0.000 0.000 0.205 255 Q C 2.337 178.307 176.000 -0.050 0.000 0.980 255 Q CA 2.334 58.141 55.803 0.006 0.000 0.862 255 Q CB -0.629 28.118 28.738 0.014 0.000 0.905 255 Q HN 0.564 nan 8.270 nan 0.000 0.429 256 T N -3.417 111.084 114.554 -0.089 0.000 2.852 256 T HA 0.011 4.361 4.350 -0.000 0.000 0.256 256 T C 1.584 176.152 174.700 -0.218 0.000 1.038 256 T CA 0.777 62.802 62.100 -0.124 0.000 1.141 256 T CB -0.306 68.495 68.868 -0.111 0.000 0.869 256 T HN 0.268 nan 8.240 nan 0.000 0.439 257 E N 1.458 121.475 120.200 -0.305 0.000 2.086 257 E HA -0.233 4.117 4.350 -0.000 0.000 0.205 257 E C 2.324 178.598 176.600 -0.543 0.000 1.027 257 E CA 1.659 57.742 56.400 -0.529 0.000 0.830 257 E CB -0.148 29.224 29.700 -0.545 0.000 0.751 257 E HN 0.590 nan 8.360 nan 0.000 0.456 258 K N 0.133 120.384 120.400 -0.249 0.000 2.152 258 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 258 K C 2.143 178.671 176.600 -0.119 0.000 1.048 258 K CA 0.698 56.949 56.287 -0.060 0.000 0.933 258 K CB -0.078 32.459 32.500 0.063 0.000 0.721 258 K HN 0.094 nan 8.250 nan 0.000 0.447 259 L N 1.358 122.497 121.223 -0.139 0.000 1.989 259 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 259 L C 2.281 179.049 176.870 -0.169 0.000 1.071 259 L CA 1.597 56.372 54.840 -0.109 0.000 0.749 259 L CB -1.199 40.816 42.059 -0.074 0.000 0.890 259 L HN 0.215 nan 8.230 nan 0.000 0.431 260 L N -1.658 119.403 121.223 -0.270 0.000 1.971 260 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 260 L C 2.596 179.241 176.870 -0.375 0.000 1.072 260 L CA 1.474 56.120 54.840 -0.323 0.000 0.758 260 L CB -0.905 40.896 42.059 -0.431 0.000 0.889 260 L HN 0.129 nan 8.230 nan 0.000 0.433 261 F N 0.161 119.850 119.950 -0.436 0.000 2.102 261 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 261 F C 2.835 178.111 175.800 -0.873 0.000 1.105 261 F CA 1.357 58.836 58.000 -0.868 0.000 1.239 261 F CB -1.684 36.872 39.000 -0.741 0.000 0.991 261 F HN 0.019 nan 8.300 nan 0.000 0.474 262 T N -0.354 114.034 114.554 -0.277 0.000 2.653 262 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 262 T C 2.235 176.841 174.700 -0.156 0.000 1.035 262 T CA 2.281 64.259 62.100 -0.205 0.000 1.154 262 T CB -0.451 68.332 68.868 -0.142 0.000 0.862 262 T HN 0.418 nan 8.240 nan 0.000 0.441 263 S N -0.160 115.448 115.700 -0.152 0.000 2.486 263 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 263 S C 2.055 176.578 174.600 -0.128 0.000 1.011 263 S CA -0.066 58.087 58.200 -0.079 0.000 0.921 263 S CB -0.348 62.836 63.200 -0.026 0.000 0.785 263 S HN 0.424 nan 8.310 nan 0.000 0.517 264 L N 0.250 121.288 121.223 -0.308 0.000 1.994 264 L HA -0.004 4.335 4.340 -0.000 0.000 0.208 264 L C 1.902 178.608 176.870 -0.273 0.000 1.071 264 L CA 1.378 55.914 54.840 -0.507 0.000 0.745 264 L CB -0.542 40.905 42.059 -1.020 0.000 0.892 264 L HN 0.293 nan 8.230 nan 0.000 0.431 265 F N -0.018 119.742 119.950 -0.317 0.000 2.664 265 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 265 F C 2.293 178.084 175.800 -0.016 0.000 1.164 265 F CA 0.706 58.638 58.000 -0.115 0.000 1.472 265 F CB -0.999 37.957 39.000 -0.074 0.000 1.108 265 F HN 0.301 nan 8.300 nan 0.000 0.596 266 Q N -1.078 118.815 119.800 0.155 0.000 2.378 266 Q HA -0.003 4.337 4.340 -0.000 0.000 0.216 266 Q C 0.274 176.355 176.000 0.136 0.000 0.892 266 Q CA -0.117 55.762 55.803 0.127 0.000 0.931 266 Q CB 0.421 29.219 28.738 0.100 0.000 1.086 266 Q HN 0.071 nan 8.270 nan 0.000 0.528 267 D N 0.859 121.355 120.400 0.161 0.000 2.343 267 D HA 0.047 4.687 4.640 -0.000 0.000 0.255 267 D C -1.898 174.560 176.300 0.263 0.000 1.187 267 D CA -2.029 52.103 54.000 0.221 0.000 0.875 267 D CB 1.597 42.583 40.800 0.309 0.000 1.136 267 D HN -0.101 nan 8.370 nan 0.000 0.469 268 P HA -0.134 nan 4.420 nan 0.000 0.214 268 P C 1.041 178.460 177.300 0.198 0.000 1.163 268 P CA 1.812 65.011 63.100 0.165 0.000 0.883 268 P CB 0.113 31.883 31.700 0.117 0.000 0.788 269 A N -1.123 121.843 122.820 0.244 0.000 1.927 269 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 269 A C 2.173 179.985 177.584 0.380 0.000 1.185 269 A CA 1.958 54.172 52.037 0.296 0.000 0.639 269 A CB -1.901 17.296 19.000 0.329 0.000 0.820 269 A HN 0.202 nan 8.150 nan 0.000 0.451 270 F N 1.022 121.132 119.950 0.268 0.000 2.098 270 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 270 F C 2.056 177.826 175.800 -0.050 0.000 1.107 270 F CA 1.684 59.618 58.000 -0.110 0.000 1.234 270 F CB -0.270 38.569 39.000 -0.268 0.000 1.002 270 F HN 0.324 nan 8.300 nan 0.000 0.472 271 I N -1.601 119.046 120.570 0.127 0.000 2.567 271 I HA -0.162 4.008 4.170 -0.000 0.000 0.257 271 I C 2.030 178.133 176.117 -0.024 0.000 1.184 271 I CA 1.436 62.725 61.300 -0.018 0.000 1.451 271 I CB -0.724 37.318 38.000 0.069 0.000 1.089 271 I HN 0.046 nan 8.210 nan 0.000 0.441 272 S N 1.828 117.542 115.700 0.023 0.000 2.343 272 S HA -0.104 4.366 4.470 -0.000 0.000 0.219 272 S C 2.377 176.972 174.600 -0.008 0.000 1.033 272 S CA 1.536 59.751 58.200 0.026 0.000 1.014 272 S CB -0.630 62.578 63.200 0.014 0.000 0.915 272 S HN 0.708 nan 8.310 nan 0.000 0.435 273 A N 1.529 124.321 122.820 -0.047 0.000 1.884 273 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 273 A C 2.186 179.687 177.584 -0.139 0.000 1.197 273 A CA 1.919 53.920 52.037 -0.060 0.000 0.637 273 A CB -0.986 17.933 19.000 -0.134 0.000 0.827 273 A HN 0.416 nan 8.150 nan 0.000 0.450 274 L N 0.287 121.291 121.223 -0.366 0.000 2.012 274 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 274 L C 2.804 179.710 176.870 0.060 0.000 1.073 274 L CA 3.147 57.827 54.840 -0.267 0.000 0.748 274 L CB -0.940 40.852 42.059 -0.446 0.000 0.891 274 L HN 0.610 nan 8.230 nan 0.000 0.431 275 T N -3.460 111.173 114.554 0.132 0.000 2.857 275 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 275 T C 2.034 176.947 174.700 0.354 0.000 1.048 275 T CA 1.249 63.543 62.100 0.324 0.000 1.139 275 T CB -1.063 68.032 68.868 0.379 0.000 0.874 275 T HN 0.547 nan 8.240 nan 0.000 0.455 276 S N 2.714 118.557 115.700 0.238 0.000 2.400 276 S HA 0.040 4.510 4.470 -0.000 0.000 0.232 276 S C 2.418 177.255 174.600 0.394 0.000 1.025 276 S CA 0.857 59.247 58.200 0.317 0.000 0.993 276 S CB -1.046 62.268 63.200 0.190 0.000 0.808 276 S HN 0.759 nan 8.310 nan 0.000 0.478 277 A N 0.174 123.137 122.820 0.237 0.000 2.186 277 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 277 A C 1.540 179.040 177.584 -0.141 0.000 1.159 277 A CA 0.960 53.031 52.037 0.057 0.000 0.680 277 A CB -0.858 18.004 19.000 -0.230 0.000 0.787 277 A HN 0.589 nan 8.150 nan 0.000 0.467 278 F N -3.115 116.920 119.950 0.143 0.000 2.731 278 F HA 0.203 4.730 4.527 -0.000 0.000 0.298 278 F C 0.698 176.611 175.800 0.188 0.000 1.106 278 F CA -0.978 57.037 58.000 0.025 0.000 1.329 278 F CB -0.145 38.812 39.000 -0.072 0.000 1.100 278 F HN 0.382 nan 8.300 nan 0.000 0.592 279 W N 4.227 125.655 121.300 0.212 0.000 2.343 279 W HA -0.003 4.657 4.660 -0.000 0.000 0.337 279 W C 1.944 178.488 176.519 0.041 0.000 1.320 279 W CA -0.488 56.901 57.345 0.072 0.000 1.290 279 W CB 0.561 29.951 29.460 -0.117 0.000 1.206 279 W HN 0.319 nan 8.180 nan 0.000 0.565 280 Q N 2.679 122.220 119.800 -0.431 0.000 2.170 280 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 280 Q C 0.778 176.380 176.000 -0.664 0.000 0.976 280 Q CA 1.974 57.556 55.803 -0.369 0.000 0.858 280 Q CB -0.477 28.148 28.738 -0.187 0.000 0.907 280 Q HN 0.483 nan 8.270 nan 0.000 0.433 281 S N 0.751 115.539 115.700 -1.519 0.000 2.588 281 S HA 0.251 4.721 4.470 -0.000 0.000 0.245 281 S C 1.186 174.933 174.600 -1.422 0.000 1.021 281 S CA -0.444 56.890 58.200 -1.445 0.000 1.006 281 S CB 0.320 62.714 63.200 -1.343 0.000 0.830 281 S HN 0.263 nan 8.310 nan 0.000 0.468 282 L N 1.998 122.683 121.223 -0.896 0.000 2.081 282 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 282 L C 2.283 179.045 176.870 -0.179 0.000 1.080 282 L CA 1.969 56.663 54.840 -0.244 0.000 0.754 282 L CB -0.251 41.838 42.059 0.049 0.000 0.893 282 L HN 0.651 nan 8.230 nan 0.000 0.433 283 H N -2.419 116.519 119.070 -0.221 0.000 2.563 283 H HA 0.189 4.745 4.556 -0.000 0.000 0.264 283 H C 0.763 176.006 175.328 -0.141 0.000 0.957 283 H CA -0.328 55.609 56.048 -0.184 0.000 1.173 283 H CB -0.366 29.217 29.762 -0.298 0.000 1.420 283 H HN 0.211 nan 8.280 nan 0.000 0.551 284 I N 3.392 123.669 120.570 -0.488 0.000 2.357 284 I HA 0.029 4.199 4.170 -0.000 0.000 0.300 284 I C 0.538 176.721 176.117 0.110 0.000 1.159 284 I CA 0.175 61.384 61.300 -0.151 0.000 1.339 284 I CB 0.644 38.521 38.000 -0.205 0.000 1.458 284 I HN 0.517 nan 8.210 nan 0.000 0.577 285 T N -0.628 113.976 114.554 0.084 0.000 2.986 285 T HA 0.257 4.607 4.350 -0.000 0.000 0.264 285 T C 0.396 174.854 174.700 -0.404 0.000 0.964 285 T CA 0.121 62.262 62.100 0.069 0.000 0.895 285 T CB 0.299 69.226 68.868 0.098 0.000 1.163 285 T HN 0.498 nan 8.240 nan 0.000 0.517 286 S N -0.403 114.846 115.700 -0.751 0.000 2.567 286 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 286 S C 0.506 174.664 174.600 -0.735 0.000 1.152 286 S CA -0.159 57.347 58.200 -1.157 0.000 0.835 286 S CB 1.311 64.113 63.200 -0.664 0.000 1.115 286 S HN -0.052 nan 8.310 nan 0.000 0.459 287 S N 1.664 117.038 115.700 -0.543 0.000 2.370 287 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 287 S C 1.929 176.503 174.600 -0.043 0.000 1.033 287 S CA 1.904 60.055 58.200 -0.083 0.000 1.011 287 S CB -0.752 62.449 63.200 0.003 0.000 0.852 287 S HN 0.757 nan 8.310 nan 0.000 0.457 288 S N 1.242 116.862 115.700 -0.132 0.000 2.370 288 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 288 S C 2.014 176.612 174.600 -0.003 0.000 1.033 288 S CA 1.177 59.327 58.200 -0.083 0.000 1.011 288 S CB -0.488 62.630 63.200 -0.137 0.000 0.852 288 S HN 0.335 nan 8.310 nan 0.000 0.457 289 V N 1.632 121.536 119.914 -0.016 0.000 2.323 289 V HA -0.128 3.991 4.120 -0.000 0.000 0.244 289 V C 2.477 178.673 176.094 0.171 0.000 1.041 289 V CA 1.648 64.016 62.300 0.114 0.000 1.025 289 V CB -0.573 31.326 31.823 0.126 0.000 0.656 289 V HN 0.480 nan 8.190 nan 0.000 0.451 290 E N -0.777 119.516 120.200 0.154 0.000 2.171 290 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 290 E C 2.240 178.947 176.600 0.178 0.000 0.997 290 E CA 1.379 57.916 56.400 0.229 0.000 0.810 290 E CB -0.153 29.702 29.700 0.259 0.000 0.738 290 E HN 0.700 nan 8.360 nan 0.000 0.467 291 H N 0.258 119.355 119.070 0.044 0.000 2.326 291 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 291 H C 2.052 177.350 175.328 -0.050 0.000 1.081 291 H CA 1.419 57.466 56.048 -0.003 0.000 1.334 291 H CB 0.128 29.876 29.762 -0.024 0.000 1.385 291 H HN 0.179 nan 8.280 nan 0.000 0.504 292 I N 0.655 121.272 120.570 0.079 0.000 2.179 292 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 292 I C 2.474 178.437 176.117 -0.255 0.000 1.088 292 I CA 0.961 62.167 61.300 -0.158 0.000 1.357 292 I CB -1.556 36.203 38.000 -0.402 0.000 1.051 292 I HN 0.265 nan 8.210 nan 0.000 0.409 293 Y N 2.119 122.249 120.300 -0.283 0.000 2.070 293 Y HA -0.262 4.288 4.550 -0.000 0.000 0.280 293 Y C 2.642 178.483 175.900 -0.099 0.000 1.148 293 Y CA 1.672 59.690 58.100 -0.137 0.000 1.125 293 Y CB -0.831 37.709 38.460 0.135 0.000 0.975 293 Y HN 0.144 nan 8.280 nan 0.000 0.492 294 A N 0.090 122.837 122.820 -0.123 0.000 1.917 294 A HA -0.307 4.012 4.320 -0.000 0.000 0.219 294 A C 2.218 179.668 177.584 -0.223 0.000 1.182 294 A CA 2.135 54.042 52.037 -0.215 0.000 0.633 294 A CB -0.948 17.959 19.000 -0.155 0.000 0.819 294 A HN 0.687 nan 8.150 nan 0.000 0.448 295 Q N -0.643 119.014 119.800 -0.238 0.000 2.096 295 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 295 Q C 0.688 176.605 176.000 -0.138 0.000 0.982 295 Q CA 0.840 56.524 55.803 -0.199 0.000 0.850 295 Q CB -0.285 28.343 28.738 -0.183 0.000 0.901 295 Q HN 0.718 nan 8.270 nan 0.000 0.422 299 E N 2.179 122.388 120.200 0.016 0.000 2.219 299 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 299 E C 1.667 178.300 176.600 0.054 0.000 0.998 299 E CA 1.379 57.818 56.400 0.065 0.000 0.818 299 E CB -0.166 29.611 29.700 0.129 0.000 0.741 299 E HN 0.519 nan 8.360 nan 0.000 0.477 300 N N 0.128 118.868 118.700 0.066 0.000 2.109 300 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 300 N C 1.924 177.407 175.510 -0.045 0.000 1.034 300 N CA 1.132 54.140 53.050 -0.070 0.000 0.846 300 N CB -0.019 38.520 38.487 0.087 0.000 1.010 300 N HN 0.055 nan 8.380 nan 0.000 0.425 301 I N 2.297 122.854 120.570 -0.022 0.000 2.091 301 I HA -0.266 3.904 4.170 -0.000 0.000 0.239 301 I C 2.516 178.612 176.117 -0.035 0.000 1.061 301 I CA 1.384 62.668 61.300 -0.027 0.000 1.317 301 I CB -0.953 37.028 38.000 -0.033 0.000 1.031 301 I HN 0.325 nan 8.210 nan 0.000 0.401 302 E N 0.150 120.327 120.200 -0.038 0.000 2.267 302 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 302 E C 1.665 178.221 176.600 -0.073 0.000 0.998 302 E CA 1.151 57.516 56.400 -0.058 0.000 0.830 302 E CB 0.022 29.695 29.700 -0.046 0.000 0.751 302 E HN 0.489 nan 8.360 nan 0.000 0.491 303 N N 0.348 119.046 118.700 -0.004 0.000 2.278 303 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 303 N C 1.687 177.287 175.510 0.151 0.000 1.023 303 N CA 0.571 53.698 53.050 0.129 0.000 0.862 303 N CB -0.325 38.282 38.487 0.201 0.000 1.003 303 N HN 0.085 nan 8.380 nan 0.000 0.431 304 R N 0.283 120.826 120.500 0.070 0.000 2.211 304 R HA -0.037 4.303 4.340 -0.000 0.000 0.240 304 R C 1.662 177.969 176.300 0.013 0.000 1.144 304 R CA 0.884 57.023 56.100 0.065 0.000 0.992 304 R CB -0.111 30.203 30.300 0.024 0.000 0.869 304 R HN 0.121 nan 8.270 nan 0.000 0.462 305 L N -0.486 120.703 121.223 -0.058 0.000 2.298 305 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 305 L C 0.955 177.705 176.870 -0.200 0.000 1.084 305 L CA 1.330 56.109 54.840 -0.103 0.000 0.816 305 L CB 0.137 42.137 42.059 -0.099 0.000 0.967 305 L HN 0.146 nan 8.230 nan 0.000 0.460 306 N N -1.782 116.694 118.700 -0.374 0.000 2.280 306 N HA 0.147 4.887 4.740 -0.000 0.000 0.192 306 N C -0.599 174.354 175.510 -0.929 0.000 1.109 306 N CA -0.010 52.621 53.050 -0.699 0.000 0.855 306 N CB 0.564 38.458 38.487 -0.989 0.000 0.974 306 N HN 0.141 nan 8.380 nan 0.000 0.482 316 N N -0.008 118.721 118.700 0.048 0.000 1.424 316 N HA -0.312 4.428 4.740 -0.000 0.000 0.112 316 N C -0.314 175.225 175.510 0.048 0.000 0.367 316 N CA 1.867 54.948 53.050 0.051 0.000 0.796 316 N CB -1.724 36.791 38.487 0.046 0.000 0.605 316 N HN 0.636 nan 8.380 nan 0.000 1.423 317 C N 0.362 119.685 119.300 0.038 0.000 0.911 317 C HA -0.012 4.448 4.460 -0.000 0.000 0.517 317 C C 1.618 176.614 174.990 0.010 0.000 1.301 317 C CA 0.392 59.425 59.018 0.025 0.000 1.913 317 C CB -1.280 26.471 27.740 0.017 0.000 3.398 317 C HN 0.566 nan 8.230 nan 0.000 0.545 318 G N 3.566 112.383 108.800 0.029 0.000 2.695 318 G HA2 0.535 4.495 3.960 -0.000 0.000 0.213 318 G HA3 0.535 4.495 3.960 -0.000 0.000 0.213 318 G C -0.965 173.920 174.900 -0.025 0.000 1.406 318 G CA -0.225 44.922 45.100 0.078 0.000 1.049 318 G HN 0.846 nan 8.290 nan 0.000 0.573 319 H N -0.918 118.183 119.070 0.052 0.000 2.469 319 H HA 0.484 5.040 4.556 -0.000 0.000 0.342 319 H C -0.367 174.954 175.328 -0.013 0.000 1.115 319 H CA -0.554 55.494 56.048 0.000 0.000 1.204 319 H CB 1.900 31.642 29.762 -0.034 0.000 1.492 319 H HN 0.071 nan 8.280 nan 0.000 0.499 320 I N 4.976 125.586 120.570 0.068 0.000 2.359 320 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 320 I C -0.272 175.875 176.117 0.050 0.000 1.018 320 I CA -0.256 61.086 61.300 0.069 0.000 1.173 320 I CB 0.257 38.307 38.000 0.083 0.000 1.326 320 I HN 0.503 nan 8.210 nan 0.000 0.462 321 I N 6.103 126.689 120.570 0.028 0.000 2.354 321 I HA 0.342 4.511 4.170 -0.000 0.000 0.292 321 I C 0.195 176.365 176.117 0.088 0.000 0.989 321 I CA -0.526 60.767 61.300 -0.011 0.000 1.188 321 I CB 1.403 39.328 38.000 -0.125 0.000 1.342 321 I HN 0.370 nan 8.210 nan 0.000 0.457 322 K N 7.325 127.775 120.400 0.085 0.000 2.450 322 K HA 0.640 4.960 4.320 -0.000 0.000 0.257 322 K C -1.129 175.516 176.600 0.075 0.000 0.953 322 K CA -0.436 55.938 56.287 0.146 0.000 0.844 322 K CB 2.049 34.608 32.500 0.097 0.000 1.103 322 K HN 0.492 nan 8.250 nan 0.000 0.429 323 I N 2.915 123.575 120.570 0.149 0.000 2.406 323 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 323 I C -0.823 175.417 176.117 0.204 0.000 0.999 323 I CA -0.914 60.487 61.300 0.168 0.000 1.124 323 I CB 1.889 40.020 38.000 0.217 0.000 1.289 323 I HN 0.568 nan 8.210 nan 0.000 0.441 324 N N 4.325 123.114 118.700 0.149 0.000 2.258 324 N HA 0.662 5.402 4.740 -0.000 0.000 0.299 324 N C -0.674 175.007 175.510 0.286 0.000 1.047 324 N CA -0.635 52.441 53.050 0.044 0.000 0.814 324 N CB 2.140 40.612 38.487 -0.025 0.000 1.413 324 N HN 0.663 nan 8.380 nan 0.000 0.478 325 A N 1.246 124.282 122.820 0.360 0.000 2.351 325 A HA 0.683 5.003 4.320 -0.000 0.000 0.257 325 A C -0.099 177.582 177.584 0.162 0.000 1.087 325 A CA -0.306 52.011 52.037 0.468 0.000 0.798 325 A CB 0.648 19.997 19.000 0.582 0.000 1.033 325 A HN 0.497 nan 8.150 nan 0.000 0.488 326 V N 1.377 121.336 119.914 0.076 0.000 3.230 326 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 326 V C -0.841 175.254 176.094 0.002 0.000 1.421 326 V CA -0.307 62.014 62.300 0.034 0.000 1.065 326 V CB 2.003 33.848 31.823 0.037 0.000 1.097 326 V HN 1.402 nan 8.190 nan 0.000 0.460 327 V N 4.817 124.735 119.914 0.006 0.000 2.405 327 V HA 0.512 4.632 4.120 -0.000 0.000 0.264 327 V C -1.480 174.614 176.094 -0.001 0.000 1.048 327 V CA -0.781 61.519 62.300 -0.000 0.000 0.966 327 V CB 0.423 32.249 31.823 0.004 0.000 1.015 327 V HN 0.973 nan 8.190 nan 0.000 0.477 340 R N 0.430 120.891 120.500 -0.065 0.000 2.668 340 R HA 0.730 5.070 4.340 -0.000 0.000 0.272 340 R C -1.459 174.610 176.300 -0.384 0.000 1.019 340 R CA 0.046 56.050 56.100 -0.160 0.000 0.894 340 R CB 1.701 31.927 30.300 -0.123 0.000 1.228 340 R HN 0.936 nan 8.270 nan 0.000 0.460 341 A N 2.830 125.450 122.820 -0.333 0.000 2.312 341 A HA 0.674 4.994 4.320 -0.000 0.000 0.328 341 A C -1.637 175.725 177.584 -0.371 0.000 1.158 341 A CA -0.542 51.311 52.037 -0.306 0.000 0.821 341 A CB 0.715 19.679 19.000 -0.061 0.000 1.170 341 A HN 0.602 nan 8.150 nan 0.000 0.490 342 Y N 0.211 120.590 120.300 0.131 0.000 2.376 342 Y HA 0.438 4.988 4.550 -0.000 0.000 0.340 342 Y C 0.303 176.236 175.900 0.056 0.000 0.965 342 Y CA -0.709 57.474 58.100 0.137 0.000 1.078 342 Y CB 1.663 40.236 38.460 0.189 0.000 1.193 342 Y HN 0.739 nan 8.280 nan 0.000 0.452 343 E N 3.132 123.446 120.200 0.191 0.000 2.200 343 E HA 0.500 4.849 4.350 -0.000 0.000 0.283 343 E C -1.534 175.049 176.600 -0.030 0.000 1.015 343 E CA -0.446 55.983 56.400 0.048 0.000 0.819 343 E CB 1.596 31.317 29.700 0.034 0.000 1.081 343 E HN 0.562 nan 8.360 nan 0.000 0.397 344 V N 3.282 123.059 119.914 -0.228 0.000 2.864 344 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 344 V C -1.151 174.734 176.094 -0.349 0.000 1.073 344 V CA -0.268 61.826 62.300 -0.344 0.000 0.956 344 V CB 2.129 33.555 31.823 -0.661 0.000 1.023 344 V HN 0.687 nan 8.190 nan 0.000 0.435 345 S N 3.578 119.154 115.700 -0.208 0.000 2.572 345 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 345 S C -1.050 173.509 174.600 -0.068 0.000 1.150 345 S CA -0.038 58.088 58.200 -0.123 0.000 0.944 345 S CB 1.719 64.877 63.200 -0.070 0.000 1.071 345 S HN 1.372 nan 8.310 nan 0.000 0.479 346 S N 3.492 119.179 115.700 -0.022 0.000 2.664 346 S HA 0.574 5.044 4.470 -0.000 0.000 0.262 346 S C -0.762 173.827 174.600 -0.019 0.000 1.229 346 S CA -0.533 57.669 58.200 0.002 0.000 1.151 346 S CB 0.292 63.535 63.200 0.073 0.000 1.054 346 S HN 0.789 nan 8.310 nan 0.000 0.483 347 S N 4.787 120.459 115.700 -0.047 0.000 2.525 347 S HA 0.599 5.069 4.470 -0.000 0.000 0.278 347 S C -0.249 174.256 174.600 -0.159 0.000 1.234 347 S CA -0.688 57.452 58.200 -0.100 0.000 1.058 347 S CB 1.139 64.298 63.200 -0.067 0.000 0.983 347 S HN 0.778 nan 8.310 nan 0.000 0.495 348 I N 2.213 122.636 120.570 -0.246 0.000 2.646 348 I HA 0.416 4.586 4.170 -0.000 0.000 0.299 348 I C -1.184 174.795 176.117 -0.229 0.000 1.036 348 I CA -1.198 59.883 61.300 -0.365 0.000 1.074 348 I CB 1.503 39.220 38.000 -0.471 0.000 1.258 348 I HN 0.574 nan 8.210 nan 0.000 0.430 349 L N 7.625 128.740 121.223 -0.181 0.000 2.679 349 L HA 0.391 4.731 4.340 -0.000 0.000 0.238 349 L C -2.384 174.460 176.870 -0.043 0.000 1.330 349 L CA -1.621 53.167 54.840 -0.086 0.000 0.935 349 L CB 0.323 42.354 42.059 -0.047 0.000 1.243 349 L HN 0.288 nan 8.230 nan 0.000 0.484 350 P HA 0.021 nan 4.420 nan 0.000 0.267 350 P C -0.090 177.247 177.300 0.062 0.000 1.200 350 P CA 0.028 63.143 63.100 0.026 0.000 0.772 350 P CB 0.636 32.373 31.700 0.062 0.000 0.855 351 S N 1.868 117.611 115.700 0.071 0.000 2.531 351 S HA 0.188 4.658 4.470 -0.000 0.000 0.279 351 S C -0.241 174.443 174.600 0.140 0.000 1.305 351 S CA -0.284 57.966 58.200 0.085 0.000 1.058 351 S CB -0.004 63.231 63.200 0.058 0.000 0.899 351 S HN 0.580 nan 8.310 nan 0.000 0.493 352 H N 2.758 121.844 119.070 0.026 0.000 2.924 352 H HA 0.331 4.887 4.556 -0.000 0.000 0.333 352 H C -1.032 174.313 175.328 0.029 0.000 0.979 352 H CA -0.775 55.292 56.048 0.031 0.000 1.326 352 H CB 0.791 30.576 29.762 0.037 0.000 1.600 352 H HN 0.645 nan 8.280 nan 0.000 0.520 353 I N 4.979 125.337 120.570 -0.354 0.000 2.505 353 I HA -0.056 4.113 4.170 -0.000 0.000 0.287 353 I C 1.294 177.224 176.117 -0.312 0.000 1.104 353 I CA 0.346 61.511 61.300 -0.226 0.000 1.387 353 I CB 0.943 38.907 38.000 -0.061 0.000 1.404 353 I HN 0.476 nan 8.210 nan 0.000 0.528 354 T N 5.007 119.478 114.554 -0.138 0.000 2.793 354 T HA 0.092 4.442 4.350 -0.000 0.000 0.299 354 T C 1.253 175.891 174.700 -0.104 0.000 1.038 354 T CA -0.543 61.518 62.100 -0.066 0.000 0.948 354 T CB 0.860 69.713 68.868 -0.025 0.000 1.231 354 T HN 0.861 nan 8.240 nan 0.000 0.538 355 C N 0.523 119.738 119.300 -0.142 0.000 2.590 355 C HA 0.336 4.796 4.460 -0.000 0.000 0.272 355 C C 1.809 176.626 174.990 -0.288 0.000 1.338 355 C CA -0.266 58.510 59.018 -0.402 0.000 1.746 355 C CB -1.391 26.203 27.740 -0.244 0.000 2.020 355 C HN 0.711 nan 8.230 nan 0.000 0.531 356 N N 1.913 120.499 118.700 -0.190 0.000 2.461 356 N HA 0.403 5.143 4.740 -0.000 0.000 0.188 356 N C 0.939 176.159 175.510 -0.483 0.000 1.134 356 N CA 1.303 54.232 53.050 -0.202 0.000 0.878 356 N CB 0.410 38.814 38.487 -0.139 0.000 0.972 356 N HN 0.908 nan 8.380 nan 0.000 0.456 357 G N -0.887 107.541 108.800 -0.621 0.000 2.247 357 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.229 357 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.229 357 G C -1.612 173.055 174.900 -0.388 0.000 1.345 357 G CA -0.275 44.289 45.100 -0.894 0.000 1.100 357 G HN 0.158 nan 8.290 nan 0.000 0.473 358 V N 1.814 121.555 119.914 -0.288 0.000 2.334 358 V HA 0.769 4.888 4.120 -0.000 0.000 0.267 358 V C 0.779 176.826 176.094 -0.079 0.000 1.040 358 V CA 1.345 63.565 62.300 -0.132 0.000 0.866 358 V CB 0.383 32.153 31.823 -0.088 0.000 1.019 358 V HN 1.941 nan 8.190 nan 0.000 0.468 359 G N 5.633 114.413 108.800 -0.033 0.000 3.008 359 G HA2 0.727 4.687 3.960 -0.000 0.000 0.181 359 G HA3 0.727 4.687 3.960 -0.000 0.000 0.181 359 G C -0.691 174.249 174.900 0.068 0.000 1.309 359 G CA -0.303 44.807 45.100 0.016 0.000 1.009 359 G HN 1.232 nan 8.290 nan 0.000 0.584 360 I N -1.134 119.491 120.570 0.092 0.000 2.827 360 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 360 I C -1.990 174.176 176.117 0.081 0.000 1.235 360 I CA -1.016 60.343 61.300 0.098 0.000 1.021 360 I CB 2.549 40.578 38.000 0.048 0.000 1.259 360 I HN 0.398 nan 8.210 nan 0.000 0.427 361 N N 5.943 124.682 118.700 0.065 0.000 2.500 361 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 361 N C -1.065 174.449 175.510 0.006 0.000 1.022 361 N CA -0.275 52.775 53.050 0.000 0.000 0.935 361 N CB 0.812 39.279 38.487 -0.034 0.000 1.147 361 N HN 0.616 nan 8.380 nan 0.000 0.512 362 K N 4.589 124.986 120.400 -0.004 0.000 2.297 362 K HA 0.267 4.587 4.320 -0.000 0.000 0.286 362 K C -0.690 175.830 176.600 -0.134 0.000 1.053 362 K CA -0.221 56.031 56.287 -0.059 0.000 0.940 362 K CB 0.438 32.914 32.500 -0.040 0.000 1.019 362 K HN 0.579 nan 8.250 nan 0.000 0.475 363 I N 4.306 124.717 120.570 -0.264 0.000 2.448 363 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 363 I C -0.470 175.408 176.117 -0.398 0.000 1.027 363 I CA -0.618 60.366 61.300 -0.527 0.000 1.111 363 I CB 1.682 39.276 38.000 -0.677 0.000 1.236 363 I HN 0.649 nan 8.210 nan 0.000 0.452 364 E N 4.888 124.888 120.200 -0.334 0.000 2.171 364 E HA 0.519 4.869 4.350 -0.000 0.000 0.271 364 E C -1.017 175.490 176.600 -0.154 0.000 0.916 364 E CA -0.416 55.871 56.400 -0.188 0.000 0.774 364 E CB 2.048 31.677 29.700 -0.120 0.000 1.128 364 E HN 0.522 nan 8.360 nan 0.000 0.403 365 T N 2.096 116.617 114.554 -0.054 0.000 2.928 365 T HA 0.501 4.850 4.350 -0.000 0.000 0.296 365 T C -1.149 173.638 174.700 0.143 0.000 1.000 365 T CA -0.449 61.679 62.100 0.047 0.000 0.989 365 T CB 1.110 70.028 68.868 0.083 0.000 1.005 365 T HN 0.454 nan 8.240 nan 0.000 0.442 366 S N 3.924 119.724 115.700 0.166 0.000 2.599 366 S HA 0.970 5.440 4.470 -0.000 0.000 0.287 366 S C -1.217 173.548 174.600 0.275 0.000 1.105 366 S CA -0.748 57.522 58.200 0.117 0.000 0.899 366 S CB 1.605 64.808 63.200 0.005 0.000 1.100 366 S HN 1.108 nan 8.310 nan 0.000 0.482 367 Y N -1.091 119.245 120.300 0.061 0.000 2.914 367 Y HA 0.820 5.369 4.550 -0.000 0.000 0.327 367 Y C -2.071 173.873 175.900 0.073 0.000 1.440 367 Y CA -1.587 56.556 58.100 0.072 0.000 1.086 367 Y CB 0.389 38.905 38.460 0.092 0.000 1.544 367 Y HN 0.681 nan 8.280 nan 0.000 0.442 368 L N 1.833 123.223 121.223 0.279 0.000 2.343 368 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 368 L C -1.278 175.738 176.870 0.244 0.000 0.996 368 L CA -0.919 54.031 54.840 0.182 0.000 0.831 368 L CB 1.700 43.844 42.059 0.142 0.000 1.232 368 L HN 0.617 nan 8.230 nan 0.000 0.413 369 V N 5.651 125.686 119.914 0.200 0.000 2.368 369 V HA 0.257 4.377 4.120 -0.000 0.000 0.266 369 V C 0.500 176.638 176.094 0.073 0.000 1.045 369 V CA -0.617 61.759 62.300 0.126 0.000 0.899 369 V CB 0.303 32.224 31.823 0.164 0.000 1.006 369 V HN 0.809 nan 8.190 nan 0.000 0.470 370 H N 3.934 123.054 119.070 0.082 0.000 2.544 370 H HA 0.455 5.011 4.556 -0.000 0.000 0.365 370 H C 1.243 176.587 175.328 0.027 0.000 1.268 370 H CA -0.193 55.878 56.048 0.038 0.000 1.400 370 H CB 1.383 31.160 29.762 0.025 0.000 1.538 370 H HN 0.501 nan 8.280 nan 0.000 0.597 371 A N 1.721 124.648 122.820 0.178 0.000 1.908 371 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 371 A C 2.401 180.043 177.584 0.097 0.000 1.181 371 A CA 1.908 53.988 52.037 0.071 0.000 0.627 371 A CB -1.498 17.528 19.000 0.043 0.000 0.818 371 A HN 0.908 nan 8.150 nan 0.000 0.445 372 G N -0.893 108.017 108.800 0.184 0.000 2.637 372 G HA2 0.062 4.022 3.960 -0.000 0.000 0.215 372 G HA3 0.062 4.022 3.960 -0.000 0.000 0.215 372 G C 0.790 175.725 174.900 0.059 0.000 1.289 372 G CA 1.206 46.387 45.100 0.135 0.000 0.816 372 G HN 0.719 nan 8.290 nan 0.000 0.580 373 T N 0.755 115.292 114.554 -0.028 0.000 0.603 373 T HA -0.119 4.230 4.350 -0.000 0.000 0.769 373 T C -0.104 174.583 174.700 -0.022 0.000 0.992 373 T CA 0.863 62.886 62.100 -0.129 0.000 4.048 373 T CB -0.773 67.920 68.868 -0.292 0.000 2.283 373 T HN 0.443 nan 8.240 nan 0.000 0.395 374 L N 4.916 126.131 121.223 -0.013 0.000 2.342 374 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 374 L C -2.293 174.596 176.870 0.033 0.000 1.008 374 L CA -2.941 51.916 54.840 0.028 0.000 0.818 374 L CB 1.560 43.642 42.059 0.038 0.000 1.296 374 L HN 0.224 nan 8.230 nan 0.000 0.427 375 P HA 0.067 nan 4.420 nan 0.000 0.259 375 P C -0.743 176.766 177.300 0.348 0.000 1.635 375 P CA 0.176 63.415 63.100 0.231 0.000 1.199 375 P CB 0.027 31.881 31.700 0.257 0.000 1.850 376 S N -0.439 115.340 115.700 0.131 0.000 2.651 376 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 376 S C 0.946 175.395 174.600 -0.252 0.000 1.148 376 S CA -0.610 57.644 58.200 0.090 0.000 0.837 376 S CB 1.226 64.476 63.200 0.083 0.000 1.138 376 S HN -0.019 nan 8.310 nan 0.000 0.478 377 S N 0.314 115.805 115.700 -0.348 0.000 2.469 377 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 377 S C 1.453 175.888 174.600 -0.275 0.000 0.998 377 S CA 1.353 59.315 58.200 -0.398 0.000 0.957 377 S CB -0.379 62.606 63.200 -0.358 0.000 0.764 377 S HN 0.792 nan 8.310 nan 0.000 0.514 378 E N 1.097 121.188 120.200 -0.182 0.000 2.030 378 E HA -0.004 4.346 4.350 -0.000 0.000 0.189 378 E C 2.342 178.849 176.600 -0.155 0.000 0.974 378 E CA 0.706 57.026 56.400 -0.133 0.000 0.807 378 E CB -0.484 29.174 29.700 -0.070 0.000 0.771 378 E HN 0.444 nan 8.360 nan 0.000 0.451 379 G N 1.268 109.986 108.800 -0.136 0.000 2.450 379 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 379 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 379 G C 1.459 176.215 174.900 -0.239 0.000 1.130 379 G CA 0.638 45.659 45.100 -0.131 0.000 0.760 379 G HN 0.177 nan 8.290 nan 0.000 0.557 380 L N 1.050 122.035 121.223 -0.396 0.000 2.056 380 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 380 L C 2.955 179.328 176.870 -0.829 0.000 1.078 380 L CA 1.949 56.360 54.840 -0.715 0.000 0.749 380 L CB -0.650 40.761 42.059 -1.079 0.000 0.901 380 L HN 0.487 nan 8.230 nan 0.000 0.433 381 R N -1.454 118.696 120.500 -0.584 0.000 2.235 381 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 381 R C 1.403 177.643 176.300 -0.100 0.000 1.059 381 R CA 1.138 57.110 56.100 -0.214 0.000 0.997 381 R CB -0.316 29.959 30.300 -0.042 0.000 0.884 381 R HN 0.332 nan 8.270 nan 0.000 0.462 382 N N 0.801 119.424 118.700 -0.128 0.000 2.432 382 N HA 0.067 4.807 4.740 -0.000 0.000 0.174 382 N C 1.428 176.940 175.510 0.003 0.000 1.037 382 N CA 1.117 54.143 53.050 -0.040 0.000 0.892 382 N CB 0.334 38.805 38.487 -0.025 0.000 1.049 382 N HN 0.331 nan 8.380 nan 0.000 0.442 383 A N 0.574 123.367 122.820 -0.045 0.000 2.072 383 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 383 A C 1.122 178.711 177.584 0.008 0.000 1.156 383 A CA 0.547 52.602 52.037 0.029 0.000 0.701 383 A CB -0.033 18.824 19.000 -0.238 0.000 0.816 383 A HN 0.188 nan 8.150 nan 0.000 0.458 384 I N 1.175 121.692 120.570 -0.088 0.000 2.953 384 I HA 0.193 4.363 4.170 -0.000 0.000 0.325 384 I C -2.654 173.484 176.117 0.036 0.000 1.421 384 I CA -1.852 59.413 61.300 -0.058 0.000 0.845 384 I CB 1.102 38.962 38.000 -0.233 0.000 2.186 384 I HN 0.044 nan 8.210 nan 0.000 0.604 385 P HA 0.136 nan 4.420 nan 0.000 0.269 385 P C -2.184 175.174 177.300 0.096 0.000 1.215 385 P CA -0.964 62.180 63.100 0.073 0.000 0.780 385 P CB 0.510 32.229 31.700 0.032 0.000 0.898 386 P HA -0.195 nan 4.420 nan 0.000 0.216 386 P C 1.505 178.885 177.300 0.135 0.000 1.150 386 P CA 1.638 64.856 63.100 0.197 0.000 0.843 386 P CB -0.204 31.671 31.700 0.291 0.000 0.787 387 E N -0.133 120.049 120.200 -0.030 0.000 2.333 387 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 387 E C 1.177 177.449 176.600 -0.546 0.000 1.010 387 E CA 1.473 57.557 56.400 -0.527 0.000 0.841 387 E CB -0.187 29.292 29.700 -0.369 0.000 0.757 387 E HN 0.289 nan 8.360 nan 0.000 0.508 388 S N -1.039 114.572 115.700 -0.148 0.000 2.603 388 S HA 0.215 4.685 4.470 -0.000 0.000 0.232 388 S C 0.322 174.975 174.600 0.088 0.000 1.016 388 S CA -0.770 57.405 58.200 -0.042 0.000 0.976 388 S CB 0.333 63.541 63.200 0.014 0.000 0.921 388 S HN 0.038 nan 8.310 nan 0.000 0.516 389 R N 1.678 122.255 120.500 0.128 0.000 2.404 389 R HA 0.495 4.835 4.340 -0.000 0.000 0.291 389 R C -0.438 175.984 176.300 0.203 0.000 1.025 389 R CA -0.392 55.823 56.100 0.191 0.000 0.991 389 R CB 0.872 31.264 30.300 0.152 0.000 1.053 389 R HN 0.502 nan 8.270 nan 0.000 0.479 390 Q N 1.780 121.687 119.800 0.178 0.000 2.330 390 Q HA 0.427 4.767 4.340 -0.000 0.000 0.269 390 Q C -1.624 174.422 176.000 0.076 0.000 1.022 390 Q CA -0.672 55.211 55.803 0.134 0.000 0.796 390 Q CB 1.962 30.767 28.738 0.111 0.000 1.271 390 Q HN 0.379 nan 8.270 nan 0.000 0.450 391 V N 3.320 123.262 119.914 0.047 0.000 2.604 391 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 391 V C -0.687 175.372 176.094 -0.059 0.000 1.043 391 V CA -0.348 61.927 62.300 -0.042 0.000 0.888 391 V CB 1.896 33.695 31.823 -0.040 0.000 0.995 391 V HN 0.956 nan 8.190 nan 0.000 0.429 392 S N 3.838 119.424 115.700 -0.191 0.000 2.564 392 S HA 0.848 5.318 4.470 -0.000 0.000 0.274 392 S C -1.271 173.151 174.600 -0.298 0.000 1.124 392 S CA -0.658 57.486 58.200 -0.093 0.000 0.869 392 S CB 1.835 65.023 63.200 -0.019 0.000 1.105 392 S HN 0.294 nan 8.310 nan 0.000 0.472 393 F N 0.455 120.403 119.950 -0.002 0.000 2.556 393 F HA 0.887 5.414 4.527 -0.000 0.000 0.327 393 F C 0.489 176.286 175.800 -0.004 0.000 1.059 393 F CA -0.504 57.485 58.000 -0.018 0.000 0.953 393 F CB 2.339 41.328 39.000 -0.019 0.000 1.227 393 F HN 1.038 nan 8.300 nan 0.000 0.478 394 A N 2.148 125.067 122.820 0.164 0.000 2.539 394 A HA 0.827 5.147 4.320 -0.000 0.000 0.296 394 A C -1.713 175.910 177.584 0.065 0.000 1.073 394 A CA -0.622 51.477 52.037 0.103 0.000 0.700 394 A CB 1.350 20.387 19.000 0.061 0.000 1.296 394 A HN 0.503 nan 8.150 nan 0.000 0.405 395 I N 2.262 122.856 120.570 0.041 0.000 2.412 395 I HA 0.426 4.596 4.170 -0.000 0.000 0.296 395 I C -0.650 175.487 176.117 0.034 0.000 0.987 395 I CA -0.653 60.656 61.300 0.016 0.000 1.180 395 I CB 1.383 39.384 38.000 0.002 0.000 1.340 395 I HN 0.366 nan 8.210 nan 0.000 0.455 396 I N 4.113 124.708 120.570 0.041 0.000 2.382 396 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 396 I C 0.223 176.362 176.117 0.036 0.000 1.002 396 I CA -0.390 60.928 61.300 0.031 0.000 1.135 396 I CB 1.300 39.312 38.000 0.020 0.000 1.288 396 I HN 0.520 nan 8.210 nan 0.000 0.448 397 S N 7.931 123.641 115.700 0.018 0.000 2.503 397 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 397 S C -2.542 172.037 174.600 -0.034 0.000 1.087 397 S CA -1.247 56.952 58.200 -0.002 0.000 1.042 397 S CB 2.238 65.441 63.200 0.005 0.000 1.043 397 S HN 0.243 nan 8.310 nan 0.000 0.489 398 P HA 0.371 nan 4.420 nan 0.000 0.321 398 P C -0.702 176.550 177.300 -0.080 0.000 1.338 398 P CA 0.013 63.064 63.100 -0.082 0.000 0.764 398 P CB 0.345 31.965 31.700 -0.133 0.000 1.641 399 D N 0.000 120.346 120.400 -0.089 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 399 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683