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 3opd_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMTETFAFQA EINQLMSLII NTFYSNKEIF LRELISNSSD ACDKIRYQSL DATA SEQUENCE TNQSVLGDEP HLRIRVIPDR VNKTLTVEDS GIGMTKADLV NNLGTIARSG DATA SEQUENCE TKSFMEALEA GGDMSMIGQF GVGFYSAYLV ADRVTVVSKN NEDDAYTWES DATA SEQUENCE SAGGTFTVTS TPDXXLKRGT RIVLHLKEDQ QEYLEERRLK DLIKKHSEFI DATA SEQUENCE GYDIELMVEN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 0 G C 0.000 174.883 174.900 -0.028 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 1 M N 1.735 121.315 119.600 -0.033 0.000 2.268 1 M HA 0.639 5.087 4.480 -0.054 0.000 0.344 1 M C -0.112 176.157 176.300 -0.051 0.000 1.106 1 M CA -0.517 54.757 55.300 -0.044 0.000 1.010 1 M CB 1.690 34.263 32.600 -0.046 0.000 1.649 1 M HN 0.785 nan 8.290 nan 0.000 0.443 2 T N 1.057 115.571 114.554 -0.066 0.000 2.885 2 T HA 0.557 4.875 4.350 -0.054 0.000 0.285 2 T C -0.830 173.795 174.700 -0.125 0.000 1.019 2 T CA -0.921 61.130 62.100 -0.081 0.000 1.010 2 T CB 1.643 70.468 68.868 -0.071 0.000 1.022 2 T HN 0.689 nan 8.240 nan 0.000 0.466 3 E N 1.786 121.889 120.200 -0.161 0.000 2.092 3 E HA 0.459 4.777 4.350 -0.054 0.000 0.271 3 E C -0.245 176.116 176.600 -0.397 0.000 0.919 3 E CA -0.720 55.519 56.400 -0.269 0.000 0.760 3 E CB 1.243 30.782 29.700 -0.270 0.000 1.106 3 E HN 0.814 nan 8.360 nan 0.000 0.408 4 T N 0.173 114.467 114.554 -0.433 0.000 2.824 4 T HA 0.534 4.852 4.350 -0.054 0.000 0.280 4 T C -0.348 173.935 174.700 -0.696 0.000 0.995 4 T CA -0.706 61.105 62.100 -0.482 0.000 1.009 4 T CB 0.411 69.101 68.868 -0.296 0.000 0.955 4 T HN 0.114 nan 8.240 nan 0.000 0.452 5 F N 1.382 120.917 119.950 -0.690 0.000 2.399 5 F HA 0.643 5.134 4.527 -0.060 0.000 0.328 5 F C 0.834 176.179 175.800 -0.759 0.000 1.084 5 F CA -0.978 56.513 58.000 -0.849 0.000 1.053 5 F CB 1.260 39.367 39.000 -1.488 0.000 1.209 5 F HN 0.865 nan 8.300 nan 0.000 0.502 6 A N 2.910 125.612 122.820 -0.197 0.000 2.292 6 A HA 0.592 4.879 4.320 -0.054 0.000 0.319 6 A C -0.876 176.816 177.584 0.181 0.000 1.206 6 A CA -0.531 51.489 52.037 -0.028 0.000 0.835 6 A CB -0.005 19.010 19.000 0.025 0.000 1.164 6 A HN 0.648 nan 8.150 nan 0.000 0.505 7 F N 1.467 121.608 119.950 0.318 0.000 2.506 7 F HA 0.172 4.668 4.527 -0.052 0.000 0.351 7 F C 1.586 177.488 175.800 0.170 0.000 1.136 7 F CA 0.281 58.474 58.000 0.323 0.000 1.298 7 F CB 0.961 40.093 39.000 0.220 0.000 1.145 7 F HN 0.685 nan 8.300 nan 0.000 0.593 8 Q N 2.771 122.784 119.800 0.355 0.000 2.354 8 Q HA 0.409 4.717 4.340 -0.054 0.000 0.244 8 Q C 0.896 176.967 176.000 0.119 0.000 0.969 8 Q CA -0.216 55.701 55.803 0.191 0.000 0.885 8 Q CB 1.131 29.956 28.738 0.145 0.000 1.241 8 Q HN 0.822 nan 8.270 nan 0.000 0.461 9 A N 2.439 125.302 122.820 0.072 0.000 1.923 9 A HA -0.390 3.898 4.320 -0.054 0.000 0.222 9 A C 1.827 179.402 177.584 -0.015 0.000 1.258 9 A CA 2.475 54.528 52.037 0.027 0.000 0.670 9 A CB -0.877 18.134 19.000 0.018 0.000 0.834 9 A HN 0.939 nan 8.150 nan 0.000 0.470 10 E N -0.628 119.560 120.200 -0.019 0.000 2.049 10 E HA -0.189 4.128 4.350 -0.054 0.000 0.198 10 E C 1.781 178.304 176.600 -0.129 0.000 1.007 10 E CA 1.634 58.000 56.400 -0.056 0.000 0.809 10 E CB -0.403 29.279 29.700 -0.031 0.000 0.749 10 E HN 0.641 nan 8.360 nan 0.000 0.450 11 I N 1.227 121.697 120.570 -0.166 0.000 2.286 11 I HA -0.228 3.909 4.170 -0.054 0.000 0.248 11 I C 1.740 177.584 176.117 -0.455 0.000 1.115 11 I CA 1.084 62.141 61.300 -0.406 0.000 1.392 11 I CB -0.527 37.236 38.000 -0.395 0.000 1.065 11 I HN 0.087 nan 8.210 nan 0.000 0.418 12 N N 0.304 118.853 118.700 -0.250 0.000 2.120 12 N HA -0.179 4.529 4.740 -0.054 0.000 0.188 12 N C 1.884 177.293 175.510 -0.169 0.000 1.024 12 N CA 1.151 54.088 53.050 -0.188 0.000 0.852 12 N CB -0.283 38.179 38.487 -0.041 0.000 1.003 12 N HN 0.482 nan 8.380 nan 0.000 0.424 13 Q N 0.007 119.725 119.800 -0.137 0.000 2.084 13 Q HA -0.092 4.216 4.340 -0.054 0.000 0.202 13 Q C 1.988 177.906 176.000 -0.138 0.000 0.978 13 Q CA 0.910 56.644 55.803 -0.115 0.000 0.844 13 Q CB -0.155 28.526 28.738 -0.094 0.000 0.898 13 Q HN 0.207 nan 8.270 nan 0.000 0.426 14 L N 0.157 121.274 121.223 -0.178 0.000 2.027 14 L HA -0.153 4.154 4.340 -0.054 0.000 0.206 14 L C 2.078 178.844 176.870 -0.174 0.000 1.074 14 L CA 1.762 56.505 54.840 -0.161 0.000 0.745 14 L CB -0.293 41.657 42.059 -0.181 0.000 0.898 14 L HN 0.254 nan 8.230 nan 0.000 0.433 15 M N -1.638 117.790 119.600 -0.288 0.000 2.117 15 M HA -0.212 4.236 4.480 -0.054 0.000 0.262 15 M C 2.506 178.711 176.300 -0.157 0.000 1.065 15 M CA 1.885 57.019 55.300 -0.277 0.000 1.114 15 M CB -0.511 31.807 32.600 -0.471 0.000 1.361 15 M HN 0.390 nan 8.290 nan 0.000 0.408 16 S N 0.769 116.388 115.700 -0.135 0.000 2.368 16 S HA -0.145 4.292 4.470 -0.054 0.000 0.225 16 S C 1.772 176.340 174.600 -0.052 0.000 1.030 16 S CA 1.185 59.339 58.200 -0.076 0.000 0.999 16 S CB -0.228 62.932 63.200 -0.066 0.000 0.844 16 S HN 0.400 nan 8.310 nan 0.000 0.459 17 L N 1.187 122.370 121.223 -0.066 0.000 1.976 17 L HA -0.019 4.289 4.340 -0.054 0.000 0.209 17 L C 2.208 179.059 176.870 -0.032 0.000 1.071 17 L CA 1.763 56.570 54.840 -0.055 0.000 0.746 17 L CB -0.444 41.563 42.059 -0.085 0.000 0.890 17 L HN 0.375 nan 8.230 nan 0.000 0.432 18 I N -0.410 120.143 120.570 -0.028 0.000 2.151 18 I HA -0.380 3.758 4.170 -0.054 0.000 0.243 18 I C 2.345 178.479 176.117 0.029 0.000 1.080 18 I CA 1.911 63.212 61.300 0.002 0.000 1.339 18 I CB -0.332 37.690 38.000 0.036 0.000 1.039 18 I HN 0.312 nan 8.210 nan 0.000 0.409 19 I N 0.483 121.070 120.570 0.028 0.000 2.277 19 I HA -0.227 3.910 4.170 -0.054 0.000 0.243 19 I C 1.525 177.674 176.117 0.053 0.000 1.094 19 I CA 1.680 63.011 61.300 0.051 0.000 1.393 19 I CB -0.367 37.660 38.000 0.043 0.000 1.078 19 I HN 0.245 nan 8.210 nan 0.000 0.417 20 N N -0.614 118.108 118.700 0.036 0.000 2.398 20 N HA 0.025 4.733 4.740 -0.054 0.000 0.188 20 N C -0.357 175.192 175.510 0.066 0.000 1.122 20 N CA 0.281 53.359 53.050 0.047 0.000 0.866 20 N CB 0.329 38.833 38.487 0.028 0.000 0.970 20 N HN 0.196 nan 8.380 nan 0.000 0.462 21 T N 0.099 114.695 114.554 0.071 0.000 2.829 21 T HA 0.236 4.554 4.350 -0.054 0.000 0.280 21 T C -0.704 174.089 174.700 0.154 0.000 0.999 21 T CA -0.736 61.426 62.100 0.105 0.000 0.983 21 T CB 1.347 70.252 68.868 0.062 0.000 0.968 21 T HN 0.021 nan 8.240 nan 0.000 0.446 22 F N 3.917 123.918 119.950 0.086 0.000 2.504 22 F HA 0.459 4.954 4.527 -0.054 0.000 0.369 22 F C -0.863 175.048 175.800 0.186 0.000 1.082 22 F CA -0.559 57.506 58.000 0.108 0.000 1.216 22 F CB 0.203 39.245 39.000 0.070 0.000 1.108 22 F HN 0.548 nan 8.300 nan 0.000 0.554 23 Y N 5.519 125.346 120.300 -0.789 0.000 2.346 23 Y HA 0.254 4.771 4.550 -0.054 0.000 0.332 23 Y C 0.763 176.159 175.900 -0.839 0.000 0.985 23 Y CA -0.785 56.964 58.100 -0.586 0.000 1.112 23 Y CB 1.710 40.031 38.460 -0.231 0.000 1.170 23 Y HN 0.672 nan 8.280 nan 0.000 0.447 24 S N 2.470 117.549 115.700 -1.035 0.000 2.371 24 S HA -0.118 4.319 4.470 -0.054 0.000 0.224 24 S C 1.035 175.339 174.600 -0.494 0.000 1.029 24 S CA 1.233 59.052 58.200 -0.635 0.000 0.978 24 S CB -0.231 62.822 63.200 -0.245 0.000 0.833 24 S HN 0.638 nan 8.310 nan 0.000 0.466 25 N N 1.912 120.123 118.700 -0.815 0.000 2.878 25 N HA 0.223 4.930 4.740 -0.054 0.000 0.282 25 N C 0.651 176.093 175.510 -0.113 0.000 1.284 25 N CA -0.084 52.697 53.050 -0.450 0.000 1.053 25 N CB -0.392 37.839 38.487 -0.426 0.000 1.382 25 N HN 0.457 nan 8.380 nan 0.000 0.529 26 K N -0.036 120.362 120.400 -0.003 0.000 2.211 26 K HA -0.209 4.079 4.320 -0.054 0.000 0.204 26 K C 1.476 178.202 176.600 0.210 0.000 1.047 26 K CA 1.305 57.688 56.287 0.159 0.000 0.935 26 K CB 0.084 32.643 32.500 0.099 0.000 0.728 26 K HN 0.582 nan 8.250 nan 0.000 0.452 27 E N 1.729 122.058 120.200 0.214 0.000 2.333 27 E HA -0.231 4.087 4.350 -0.054 0.000 0.200 27 E C 1.768 178.358 176.600 -0.016 0.000 1.010 27 E CA 1.332 57.840 56.400 0.180 0.000 0.841 27 E CB -0.782 29.078 29.700 0.266 0.000 0.757 27 E HN 0.608 nan 8.360 nan 0.000 0.508 28 I N -0.320 120.274 120.570 0.040 0.000 2.567 28 I HA -0.171 3.966 4.170 -0.054 0.000 0.257 28 I C 2.366 178.399 176.117 -0.140 0.000 1.184 28 I CA 0.902 62.175 61.300 -0.045 0.000 1.451 28 I CB -0.829 37.209 38.000 0.062 0.000 1.089 28 I HN 0.123 nan 8.210 nan 0.000 0.441 29 F N 1.272 121.136 119.950 -0.144 0.000 2.161 29 F HA -0.159 4.335 4.527 -0.055 0.000 0.300 29 F C 1.928 177.624 175.800 -0.174 0.000 1.089 29 F CA 1.308 59.198 58.000 -0.182 0.000 1.282 29 F CB -1.106 37.748 39.000 -0.244 0.000 1.010 29 F HN 0.116 nan 8.300 nan 0.000 0.485 30 L N 1.228 121.581 121.223 -1.451 0.000 1.994 30 L HA -0.108 4.200 4.340 -0.054 0.000 0.208 30 L C 2.901 179.503 176.870 -0.447 0.000 1.071 30 L CA 2.088 56.329 54.840 -0.999 0.000 0.745 30 L CB -1.006 40.510 42.059 -0.904 0.000 0.892 30 L HN 0.328 nan 8.230 nan 0.000 0.431 31 R N -0.761 119.508 120.500 -0.384 0.000 2.103 31 R HA -0.194 4.114 4.340 -0.054 0.000 0.242 31 R C 2.022 178.200 176.300 -0.203 0.000 1.142 31 R CA 1.694 57.617 56.100 -0.295 0.000 0.960 31 R CB -0.196 29.816 30.300 -0.479 0.000 0.858 31 R HN 0.411 nan 8.270 nan 0.000 0.439 32 E N 0.855 120.939 120.200 -0.194 0.000 2.051 32 E HA -0.181 4.137 4.350 -0.054 0.000 0.192 32 E C 2.167 178.711 176.600 -0.092 0.000 0.991 32 E CA 1.170 57.494 56.400 -0.126 0.000 0.799 32 E CB -0.290 29.347 29.700 -0.105 0.000 0.748 32 E HN 0.444 nan 8.360 nan 0.000 0.449 33 L N 0.427 121.591 121.223 -0.100 0.000 2.093 33 L HA -0.097 4.210 4.340 -0.054 0.000 0.208 33 L C 2.554 179.388 176.870 -0.059 0.000 1.085 33 L CA 0.809 55.617 54.840 -0.054 0.000 0.755 33 L CB -0.409 41.629 42.059 -0.035 0.000 0.904 33 L HN 0.077 nan 8.230 nan 0.000 0.435 34 I N 0.032 120.554 120.570 -0.082 0.000 2.394 34 I HA -0.219 3.918 4.170 -0.054 0.000 0.251 34 I C 3.031 179.129 176.117 -0.032 0.000 1.136 34 I CA 1.149 62.417 61.300 -0.053 0.000 1.425 34 I CB -0.523 37.448 38.000 -0.048 0.000 1.079 34 I HN 0.309 nan 8.210 nan 0.000 0.425 35 S N 1.323 116.999 115.700 -0.040 0.000 2.355 35 S HA -0.200 4.237 4.470 -0.054 0.000 0.222 35 S C 1.954 176.535 174.600 -0.031 0.000 1.031 35 S CA 1.672 59.857 58.200 -0.024 0.000 0.993 35 S CB -0.474 62.700 63.200 -0.042 0.000 0.859 35 S HN 0.319 nan 8.310 nan 0.000 0.453 36 N N 1.411 120.084 118.700 -0.046 0.000 2.104 36 N HA -0.061 4.647 4.740 -0.054 0.000 0.190 36 N C 2.049 177.515 175.510 -0.073 0.000 1.024 36 N CA 1.415 54.431 53.050 -0.057 0.000 0.853 36 N CB -0.517 37.939 38.487 -0.051 0.000 1.008 36 N HN 0.456 nan 8.380 nan 0.000 0.424 37 S N -0.149 115.507 115.700 -0.074 0.000 2.356 37 S HA -0.118 4.320 4.470 -0.054 0.000 0.223 37 S C 2.085 176.594 174.600 -0.152 0.000 1.032 37 S CA 1.204 59.340 58.200 -0.108 0.000 1.005 37 S CB -0.428 62.715 63.200 -0.094 0.000 0.867 37 S HN 0.396 nan 8.310 nan 0.000 0.449 38 S N 1.193 116.840 115.700 -0.089 0.000 2.368 38 S HA -0.160 4.277 4.470 -0.054 0.000 0.225 38 S C 1.440 176.025 174.600 -0.025 0.000 1.030 38 S CA 1.492 59.669 58.200 -0.039 0.000 0.999 38 S CB -0.563 62.725 63.200 0.147 0.000 0.844 38 S HN 0.400 nan 8.310 nan 0.000 0.459 39 D N 1.456 121.844 120.400 -0.021 0.000 2.117 39 D HA 0.014 4.622 4.640 -0.054 0.000 0.197 39 D C 2.204 178.473 176.300 -0.053 0.000 0.987 39 D CA 1.302 55.290 54.000 -0.020 0.000 0.829 39 D CB -0.690 40.090 40.800 -0.033 0.000 0.961 39 D HN 0.482 nan 8.370 nan 0.000 0.460 40 A N 0.201 122.963 122.820 -0.096 0.000 1.933 40 A HA -0.182 4.106 4.320 -0.054 0.000 0.218 40 A C 2.467 179.969 177.584 -0.136 0.000 1.175 40 A CA 1.234 53.206 52.037 -0.108 0.000 0.628 40 A CB -0.911 18.016 19.000 -0.122 0.000 0.814 40 A HN 0.352 nan 8.150 nan 0.000 0.444 41 C N -0.494 118.655 119.300 -0.251 0.000 2.446 41 C HA -0.072 4.355 4.460 -0.054 0.000 0.277 41 C C 2.369 177.282 174.990 -0.129 0.000 1.275 41 C CA 0.946 59.736 59.018 -0.379 0.000 1.727 41 C CB -1.102 25.986 27.740 -1.087 0.000 2.010 41 C HN 0.596 nan 8.230 nan 0.000 0.486 42 D N 0.946 121.347 120.400 0.003 0.000 2.097 42 D HA -0.118 4.490 4.640 -0.054 0.000 0.195 42 D C 2.207 178.573 176.300 0.110 0.000 0.989 42 D CA 1.164 55.248 54.000 0.142 0.000 0.827 42 D CB -0.397 40.478 40.800 0.125 0.000 0.966 42 D HN 0.538 nan 8.370 nan 0.000 0.456 43 K N 0.149 120.582 120.400 0.056 0.000 2.032 43 K HA -0.152 4.135 4.320 -0.054 0.000 0.209 43 K C 2.196 178.852 176.600 0.093 0.000 1.048 43 K CA 0.645 56.981 56.287 0.081 0.000 0.927 43 K CB -0.255 32.262 32.500 0.028 0.000 0.712 43 K HN 0.098 nan 8.250 nan 0.000 0.441 44 I N 1.463 122.053 120.570 0.034 0.000 2.394 44 I HA -0.191 3.946 4.170 -0.054 0.000 0.251 44 I C 2.396 178.537 176.117 0.039 0.000 1.136 44 I CA 1.156 62.467 61.300 0.019 0.000 1.425 44 I CB -0.163 37.827 38.000 -0.017 0.000 1.079 44 I HN 0.049 nan 8.210 nan 0.000 0.425 45 R N -0.989 119.557 120.500 0.077 0.000 2.075 45 R HA -0.240 4.067 4.340 -0.054 0.000 0.232 45 R C 2.416 178.786 176.300 0.116 0.000 1.126 45 R CA 1.646 57.810 56.100 0.107 0.000 0.963 45 R CB -0.542 29.861 30.300 0.173 0.000 0.858 45 R HN 0.446 nan 8.270 nan 0.000 0.435 46 Y N 1.475 121.792 120.300 0.028 0.000 2.224 46 Y HA -0.194 4.324 4.550 -0.055 0.000 0.289 46 Y C 2.049 177.955 175.900 0.011 0.000 1.146 46 Y CA 1.708 59.819 58.100 0.018 0.000 1.182 46 Y CB -0.133 38.335 38.460 0.013 0.000 0.983 46 Y HN 0.139 nan 8.280 nan 0.000 0.524 47 Q N -0.607 119.124 119.800 -0.115 0.000 2.079 47 Q HA -0.164 4.144 4.340 -0.054 0.000 0.200 47 Q C 2.491 178.405 176.000 -0.143 0.000 0.974 47 Q CA 1.867 57.568 55.803 -0.170 0.000 0.840 47 Q CB -0.287 28.418 28.738 -0.055 0.000 0.898 47 Q HN 0.600 nan 8.270 nan 0.000 0.430 48 S N 0.411 116.068 115.700 -0.073 0.000 2.469 48 S HA -0.091 4.347 4.470 -0.054 0.000 0.238 48 S C 1.879 176.444 174.600 -0.058 0.000 0.998 48 S CA 0.588 58.761 58.200 -0.045 0.000 0.957 48 S CB -0.343 62.854 63.200 -0.005 0.000 0.764 48 S HN 0.286 nan 8.310 nan 0.000 0.514 49 L N 1.599 122.765 121.223 -0.095 0.000 2.093 49 L HA -0.069 4.239 4.340 -0.054 0.000 0.208 49 L C 3.123 179.936 176.870 -0.095 0.000 1.085 49 L CA 1.663 56.453 54.840 -0.083 0.000 0.755 49 L CB -1.107 40.901 42.059 -0.086 0.000 0.904 49 L HN 0.601 nan 8.230 nan 0.000 0.435 50 T N -4.052 110.417 114.554 -0.142 0.000 2.953 50 T HA -0.011 4.307 4.350 -0.054 0.000 0.247 50 T C 0.939 175.594 174.700 -0.075 0.000 1.029 50 T CA 0.164 62.198 62.100 -0.110 0.000 1.144 50 T CB -0.163 68.621 68.868 -0.141 0.000 0.870 50 T HN 0.062 nan 8.240 nan 0.000 0.446 51 N N 1.331 119.985 118.700 -0.077 0.000 2.569 51 N HA 0.420 5.128 4.740 -0.054 0.000 0.254 51 N C 0.963 176.450 175.510 -0.039 0.000 1.004 51 N CA 0.109 53.129 53.050 -0.050 0.000 0.904 51 N CB 1.309 39.769 38.487 -0.046 0.000 1.165 51 N HN 0.382 nan 8.380 nan 0.000 0.513 52 Q N 1.353 121.137 119.800 -0.026 0.000 2.364 52 Q HA -0.119 4.189 4.340 -0.054 0.000 0.209 52 Q C 1.761 177.755 176.000 -0.010 0.000 0.977 52 Q CA 1.841 57.635 55.803 -0.015 0.000 0.885 52 Q CB -0.837 27.896 28.738 -0.008 0.000 0.941 52 Q HN 0.774 nan 8.270 nan 0.000 0.464 53 S N -0.200 115.493 115.700 -0.012 0.000 2.515 53 S HA -0.071 4.367 4.470 -0.054 0.000 0.231 53 S C 2.044 176.639 174.600 -0.008 0.000 0.987 53 S CA 1.176 59.371 58.200 -0.008 0.000 0.936 53 S CB -0.717 62.478 63.200 -0.008 0.000 0.766 53 S HN 1.166 nan 8.310 nan 0.000 0.528 54 V N 0.030 119.936 119.914 -0.013 0.000 2.594 54 V HA -0.004 4.084 4.120 -0.054 0.000 0.253 54 V C 2.123 178.213 176.094 -0.006 0.000 1.069 54 V CA 1.444 63.737 62.300 -0.012 0.000 1.082 54 V CB -1.101 30.711 31.823 -0.019 0.000 0.680 54 V HN 0.542 nan 8.190 nan 0.000 0.469 55 L N 0.726 121.948 121.223 -0.002 0.000 2.240 55 L HA 0.333 4.640 4.340 -0.054 0.000 0.211 55 L C 2.234 179.107 176.870 0.006 0.000 1.106 55 L CA 0.849 55.692 54.840 0.004 0.000 0.793 55 L CB -1.264 40.803 42.059 0.013 0.000 0.927 55 L HN 0.612 nan 8.230 nan 0.000 0.446 56 G N 1.011 109.814 108.800 0.005 0.000 2.660 56 G HA2 -0.551 3.377 3.960 -0.054 0.000 0.321 56 G HA3 -0.551 3.377 3.960 -0.054 0.000 0.321 56 G C 0.681 175.587 174.900 0.010 0.000 1.246 56 G CA 0.874 45.977 45.100 0.005 0.000 1.000 56 G HN 0.372 nan 8.290 nan 0.000 0.550 57 D N 0.732 121.138 120.400 0.010 0.000 2.349 57 D HA 0.390 4.998 4.640 -0.054 0.000 0.215 57 D C 1.328 177.640 176.300 0.020 0.000 1.016 57 D CA 1.508 55.516 54.000 0.013 0.000 0.870 57 D CB 0.030 40.837 40.800 0.011 0.000 0.917 57 D HN 0.728 nan 8.370 nan 0.000 0.524 58 E N 0.413 120.625 120.200 0.020 0.000 2.546 58 E HA 0.193 4.510 4.350 -0.054 0.000 0.227 58 E C -1.774 174.849 176.600 0.038 0.000 1.009 58 E CA -1.637 54.780 56.400 0.028 0.000 0.813 58 E CB 1.710 31.418 29.700 0.014 0.000 1.269 58 E HN 0.160 nan 8.360 nan 0.000 0.432 59 P HA -0.103 nan 4.420 nan 0.000 0.226 59 P C -0.021 177.351 177.300 0.121 0.000 1.161 59 P CA 0.471 63.614 63.100 0.072 0.000 0.804 59 P CB 0.114 31.852 31.700 0.063 0.000 0.829 60 H N 1.417 120.498 119.070 0.019 0.000 3.017 60 H HA 0.193 4.717 4.556 -0.054 0.000 0.276 60 H C -0.256 175.085 175.328 0.022 0.000 1.062 60 H CA -0.408 55.657 56.048 0.029 0.000 1.486 60 H CB -0.043 29.733 29.762 0.024 0.000 1.507 60 H HN -0.007 nan 8.280 nan 0.000 0.508 61 L N 8.030 129.181 121.223 -0.121 0.000 2.295 61 L HA 0.306 4.613 4.340 -0.054 0.000 0.288 61 L C 0.359 177.009 176.870 -0.367 0.000 1.079 61 L CA -0.208 54.508 54.840 -0.206 0.000 0.830 61 L CB 0.194 42.212 42.059 -0.069 0.000 1.200 61 L HN 0.593 nan 8.230 nan 0.000 0.438 62 R N 3.652 123.897 120.500 -0.426 0.000 2.771 62 R HA 0.797 5.104 4.340 -0.054 0.000 0.274 62 R C -1.329 174.850 176.300 -0.202 0.000 0.987 62 R CA -0.932 54.955 56.100 -0.354 0.000 0.908 62 R CB 2.098 32.112 30.300 -0.476 0.000 1.213 62 R HN 0.352 nan 8.270 nan 0.000 0.468 63 I N 1.725 122.230 120.570 -0.109 0.000 2.433 63 I HA 0.477 4.614 4.170 -0.054 0.000 0.292 63 I C -0.314 175.783 176.117 -0.034 0.000 1.001 63 I CA -1.028 60.229 61.300 -0.072 0.000 1.119 63 I CB 2.064 40.036 38.000 -0.046 0.000 1.289 63 I HN 0.465 nan 8.210 nan 0.000 0.438 64 R N 4.842 125.326 120.500 -0.026 0.000 2.534 64 R HA 0.691 4.998 4.340 -0.054 0.000 0.301 64 R C -1.380 174.921 176.300 0.003 0.000 0.961 64 R CA -0.846 55.252 56.100 -0.004 0.000 0.871 64 R CB 2.699 33.000 30.300 0.003 0.000 1.170 64 R HN 0.296 nan 8.270 nan 0.000 0.446 65 V N 5.299 125.219 119.914 0.011 0.000 2.334 65 V HA 0.412 4.499 4.120 -0.054 0.000 0.281 65 V C -0.385 175.727 176.094 0.030 0.000 1.016 65 V CA -0.530 61.782 62.300 0.019 0.000 0.832 65 V CB 1.166 32.997 31.823 0.014 0.000 0.999 65 V HN 0.614 nan 8.190 nan 0.000 0.439 66 I N 8.010 128.602 120.570 0.037 0.000 2.420 66 I HA 0.409 4.546 4.170 -0.054 0.000 0.282 66 I C -2.402 173.744 176.117 0.048 0.000 1.019 66 I CA -1.851 59.472 61.300 0.039 0.000 1.130 66 I CB 2.130 40.150 38.000 0.034 0.000 1.262 66 I HN 0.409 nan 8.210 nan 0.000 0.454 67 P HA 0.181 nan 4.420 nan 0.000 0.281 67 P C -1.063 176.262 177.300 0.041 0.000 1.249 67 P CA -0.220 62.912 63.100 0.053 0.000 0.810 67 P CB 1.439 33.173 31.700 0.056 0.000 1.008 68 D N 1.871 122.294 120.400 0.039 0.000 2.420 68 D HA 0.185 4.792 4.640 -0.054 0.000 0.255 68 D C 0.886 177.203 176.300 0.028 0.000 1.185 68 D CA -0.501 53.520 54.000 0.035 0.000 0.904 68 D CB 0.662 41.487 40.800 0.041 0.000 1.102 68 D HN 0.064 nan 8.370 nan 0.000 0.534 69 R N 1.478 121.993 120.500 0.024 0.000 2.152 69 R HA -0.050 4.257 4.340 -0.054 0.000 0.232 69 R C 1.936 178.248 176.300 0.020 0.000 1.117 69 R CA 0.941 57.052 56.100 0.018 0.000 0.981 69 R CB 0.168 30.478 30.300 0.016 0.000 0.870 69 R HN 0.282 nan 8.270 nan 0.000 0.451 70 V N 1.130 121.059 119.914 0.026 0.000 2.255 70 V HA -0.189 3.898 4.120 -0.054 0.000 0.243 70 V C 1.469 177.587 176.094 0.040 0.000 1.038 70 V CA 1.692 64.010 62.300 0.029 0.000 1.008 70 V CB -0.359 31.481 31.823 0.028 0.000 0.645 70 V HN 0.349 nan 8.190 nan 0.000 0.449 71 N N -0.009 118.720 118.700 0.049 0.000 2.515 71 N HA -0.025 4.682 4.740 -0.054 0.000 0.185 71 N C 0.361 175.921 175.510 0.084 0.000 1.109 71 N CA 0.227 53.322 53.050 0.076 0.000 0.903 71 N CB -0.107 38.428 38.487 0.081 0.000 0.969 71 N HN 0.524 nan 8.380 nan 0.000 0.450 72 K N 0.406 120.823 120.400 0.029 0.000 3.150 72 K HA -0.139 4.148 4.320 -0.054 0.000 0.267 72 K C -0.460 176.081 176.600 -0.098 0.000 1.028 72 K CA 0.671 56.935 56.287 -0.039 0.000 0.753 72 K CB -2.105 30.356 32.500 -0.065 0.000 1.288 72 K HN 0.400 nan 8.250 nan 0.000 0.473 73 T N -2.169 112.376 114.554 -0.015 0.000 2.907 73 T HA 0.702 5.019 4.350 -0.054 0.000 0.292 73 T C -0.776 173.938 174.700 0.024 0.000 1.043 73 T CA -1.197 60.904 62.100 0.002 0.000 1.003 73 T CB 2.219 71.128 68.868 0.069 0.000 1.084 73 T HN 0.138 nan 8.240 nan 0.000 0.483 74 L N 1.801 123.044 121.223 0.032 0.000 2.343 74 L HA 0.638 4.945 4.340 -0.054 0.000 0.278 74 L C -0.407 176.505 176.870 0.070 0.000 0.996 74 L CA -0.029 54.854 54.840 0.071 0.000 0.831 74 L CB 1.861 43.995 42.059 0.126 0.000 1.232 74 L HN 0.955 nan 8.230 nan 0.000 0.413 75 T N 4.251 118.844 114.554 0.065 0.000 2.795 75 T HA 0.591 4.909 4.350 -0.054 0.000 0.282 75 T C -0.695 174.034 174.700 0.048 0.000 0.980 75 T CA -0.332 61.801 62.100 0.056 0.000 1.012 75 T CB 1.399 70.296 68.868 0.049 0.000 0.936 75 T HN 0.303 nan 8.240 nan 0.000 0.457 76 V N 4.903 124.841 119.914 0.041 0.000 2.326 76 V HA 0.393 4.480 4.120 -0.054 0.000 0.281 76 V C 0.014 176.113 176.094 0.008 0.000 1.015 76 V CA -0.801 61.511 62.300 0.019 0.000 0.823 76 V CB 1.044 32.873 31.823 0.011 0.000 1.009 76 V HN 0.953 nan 8.190 nan 0.000 0.436 77 E N 3.313 123.511 120.200 -0.004 0.000 2.263 77 E HA 0.821 5.139 4.350 -0.054 0.000 0.264 77 E C -1.453 175.120 176.600 -0.045 0.000 0.923 77 E CA -0.978 55.411 56.400 -0.017 0.000 0.802 77 E CB 2.705 32.402 29.700 -0.005 0.000 1.228 77 E HN 0.722 nan 8.360 nan 0.000 0.417 78 D N -0.593 119.770 120.400 -0.062 0.000 2.602 78 D HA 0.240 4.848 4.640 -0.054 0.000 0.236 78 D C -0.692 175.547 176.300 -0.101 0.000 1.209 78 D CA -0.953 52.986 54.000 -0.102 0.000 0.831 78 D CB 1.649 42.369 40.800 -0.133 0.000 1.478 78 D HN 0.324 nan 8.370 nan 0.000 0.438 79 S N -0.575 115.045 115.700 -0.133 0.000 2.573 79 S HA 0.463 4.900 4.470 -0.054 0.000 0.244 79 S C 0.981 175.505 174.600 -0.126 0.000 0.984 79 S CA -0.537 57.596 58.200 -0.111 0.000 1.001 79 S CB -0.158 62.975 63.200 -0.111 0.000 0.788 79 S HN 0.692 nan 8.310 nan 0.000 0.456 80 G N 1.523 110.236 108.800 -0.144 0.000 2.525 80 G HA2 0.395 4.323 3.960 -0.054 0.000 0.276 80 G HA3 0.395 4.323 3.960 -0.054 0.000 0.276 80 G C 0.784 175.630 174.900 -0.090 0.000 1.388 80 G CA -0.443 44.570 45.100 -0.144 0.000 1.050 80 G HN 0.353 nan 8.290 nan 0.000 0.520 81 I N -0.082 120.442 120.570 -0.077 0.000 2.248 81 I HA 0.090 4.227 4.170 -0.054 0.000 0.248 81 I C 1.461 177.550 176.117 -0.047 0.000 1.107 81 I CA 2.085 63.355 61.300 -0.050 0.000 1.373 81 I CB -0.447 37.531 38.000 -0.037 0.000 1.055 81 I HN 1.084 nan 8.210 nan 0.000 0.418 82 G N 0.167 108.931 108.800 -0.060 0.000 2.795 82 G HA2 -0.233 3.695 3.960 -0.054 0.000 0.664 82 G HA3 -0.233 3.695 3.960 -0.054 0.000 0.664 82 G C -0.547 174.318 174.900 -0.059 0.000 1.381 82 G CA -0.190 44.878 45.100 -0.052 0.000 0.853 82 G HN 0.260 nan 8.290 nan 0.000 0.545 83 M N 0.964 120.530 119.600 -0.056 0.000 2.465 83 M HA 0.536 4.984 4.480 -0.054 0.000 0.316 83 M C 0.904 177.184 176.300 -0.033 0.000 1.121 83 M CA -0.416 54.842 55.300 -0.070 0.000 0.934 83 M CB 2.503 35.028 32.600 -0.126 0.000 1.692 83 M HN 1.054 nan 8.290 nan 0.000 0.444 84 T N -1.907 112.617 114.554 -0.050 0.000 2.816 84 T HA 0.280 4.597 4.350 -0.054 0.000 0.282 84 T C 0.965 175.584 174.700 -0.135 0.000 0.993 84 T CA -0.685 61.383 62.100 -0.053 0.000 0.994 84 T CB 1.223 70.056 68.868 -0.057 0.000 1.025 84 T HN 0.812 nan 8.240 nan 0.000 0.529 85 K N 0.341 120.562 120.400 -0.299 0.000 2.044 85 K HA -0.173 4.114 4.320 -0.054 0.000 0.210 85 K C 2.445 178.869 176.600 -0.293 0.000 1.049 85 K CA 1.500 57.440 56.287 -0.578 0.000 0.927 85 K CB -0.959 30.934 32.500 -1.013 0.000 0.713 85 K HN 0.728 nan 8.250 nan 0.000 0.443 86 A N 1.871 124.569 122.820 -0.202 0.000 1.892 86 A HA -0.238 4.050 4.320 -0.054 0.000 0.218 86 A C 1.719 179.232 177.584 -0.117 0.000 1.188 86 A CA 2.214 54.170 52.037 -0.135 0.000 0.631 86 A CB -0.752 18.192 19.000 -0.093 0.000 0.822 86 A HN 0.462 nan 8.150 nan 0.000 0.447 87 D N 0.059 120.390 120.400 -0.115 0.000 2.123 87 D HA -0.146 4.461 4.640 -0.054 0.000 0.196 87 D C 1.988 178.201 176.300 -0.145 0.000 0.992 87 D CA 1.296 55.222 54.000 -0.122 0.000 0.833 87 D CB -0.409 40.314 40.800 -0.128 0.000 0.954 87 D HN 0.492 nan 8.370 nan 0.000 0.455 88 L N 0.299 121.448 121.223 -0.123 0.000 2.005 88 L HA -0.119 4.189 4.340 -0.054 0.000 0.207 88 L C 2.651 179.570 176.870 0.080 0.000 1.072 88 L CA 0.596 55.413 54.840 -0.040 0.000 0.744 88 L CB -0.543 41.559 42.059 0.072 0.000 0.895 88 L HN -0.079 nan 8.230 nan 0.000 0.433 89 V N 0.433 120.311 119.914 -0.059 0.000 2.332 89 V HA -0.301 3.786 4.120 -0.054 0.000 0.248 89 V C 1.697 177.718 176.094 -0.122 0.000 1.055 89 V CA 2.259 64.385 62.300 -0.290 0.000 1.038 89 V CB -0.765 30.783 31.823 -0.460 0.000 0.651 89 V HN 0.508 nan 8.190 nan 0.000 0.450 90 N N -0.384 118.277 118.700 -0.065 0.000 2.412 90 N HA 0.046 4.754 4.740 -0.054 0.000 0.184 90 N C 0.342 175.863 175.510 0.018 0.000 1.101 90 N CA 0.097 53.146 53.050 -0.003 0.000 0.881 90 N CB 0.019 38.490 38.487 -0.026 0.000 0.969 90 N HN 0.337 nan 8.380 nan 0.000 0.459 91 N N 0.851 119.518 118.700 -0.054 0.000 2.740 91 N HA -0.199 4.508 4.740 -0.054 0.000 0.248 91 N C -0.420 175.038 175.510 -0.086 0.000 1.062 91 N CA 0.639 53.621 53.050 -0.113 0.000 0.704 91 N CB -1.193 37.303 38.487 0.015 0.000 0.968 91 N HN 0.334 nan 8.380 nan 0.000 0.547 92 L N -3.608 117.548 121.223 -0.112 0.000 4.429 92 L HA -0.336 3.971 4.340 -0.054 0.000 0.422 92 L C 1.652 178.503 176.870 -0.033 0.000 1.149 92 L CA 0.927 55.714 54.840 -0.088 0.000 0.972 92 L CB -2.068 39.920 42.059 -0.119 0.000 2.059 92 L HN 0.653 nan 8.230 nan 0.000 0.870 93 G N -0.019 108.776 108.800 -0.008 0.000 2.692 93 G HA2 -0.560 3.367 3.960 -0.054 0.000 0.339 93 G HA3 -0.560 3.367 3.960 -0.054 0.000 0.339 93 G C 0.765 175.682 174.900 0.029 0.000 1.226 93 G CA 1.870 46.981 45.100 0.019 0.000 0.979 93 G HN 0.424 nan 8.290 nan 0.000 0.549 94 T N 1.019 115.585 114.554 0.021 0.000 2.833 94 T HA -0.056 4.261 4.350 -0.054 0.000 0.269 94 T C 2.608 177.324 174.700 0.027 0.000 1.054 94 T CA 2.795 64.910 62.100 0.024 0.000 1.135 94 T CB -0.417 68.462 68.868 0.018 0.000 0.869 94 T HN 1.164 nan 8.240 nan 0.000 0.466 95 I N 0.459 121.040 120.570 0.018 0.000 2.315 95 I HA 0.210 4.348 4.170 -0.054 0.000 0.248 95 I C 2.552 178.696 176.117 0.045 0.000 1.117 95 I CA 1.470 62.783 61.300 0.022 0.000 1.404 95 I CB -0.887 37.113 38.000 0.001 0.000 1.071 95 I HN 0.150 nan 8.210 nan 0.000 0.419 96 A N 1.314 124.166 122.820 0.052 0.000 1.855 96 A HA -0.148 4.140 4.320 -0.054 0.000 0.215 96 A C 2.640 180.264 177.584 0.066 0.000 1.191 96 A CA 1.749 53.840 52.037 0.091 0.000 0.613 96 A CB -0.830 18.243 19.000 0.121 0.000 0.829 96 A HN 0.506 nan 8.150 nan 0.000 0.442 97 R N -0.222 120.309 120.500 0.052 0.000 2.091 97 R HA -0.121 4.186 4.340 -0.054 0.000 0.238 97 R C 2.356 178.680 176.300 0.039 0.000 1.136 97 R CA 1.900 58.022 56.100 0.037 0.000 0.959 97 R CB -0.339 29.984 30.300 0.039 0.000 0.856 97 R HN 0.491 nan 8.270 nan 0.000 0.437 98 S N -0.460 115.269 115.700 0.048 0.000 2.356 98 S HA -0.087 4.350 4.470 -0.054 0.000 0.223 98 S C 1.843 176.497 174.600 0.091 0.000 1.032 98 S CA 1.274 59.510 58.200 0.059 0.000 1.005 98 S CB -0.416 62.817 63.200 0.056 0.000 0.867 98 S HN 0.676 nan 8.310 nan 0.000 0.449 99 G N 1.161 110.026 108.800 0.108 0.000 2.421 99 G HA2 -0.189 3.738 3.960 -0.054 0.000 0.216 99 G HA3 -0.189 3.738 3.960 -0.054 0.000 0.216 99 G C 1.476 176.466 174.900 0.149 0.000 1.171 99 G CA 1.530 46.733 45.100 0.171 0.000 0.775 99 G HN 0.492 nan 8.290 nan 0.000 0.543 100 T N 0.766 115.374 114.554 0.090 0.000 2.708 100 T HA -0.075 4.243 4.350 -0.054 0.000 0.266 100 T C 2.322 177.029 174.700 0.010 0.000 1.037 100 T CA 1.457 63.588 62.100 0.052 0.000 1.146 100 T CB -0.157 68.701 68.868 -0.016 0.000 0.865 100 T HN 0.275 nan 8.240 nan 0.000 0.435 101 K N 0.909 121.312 120.400 0.004 0.000 2.026 101 K HA -0.055 4.232 4.320 -0.054 0.000 0.208 101 K C 2.809 179.382 176.600 -0.045 0.000 1.048 101 K CA 1.517 57.791 56.287 -0.022 0.000 0.929 101 K CB -0.206 32.294 32.500 -0.001 0.000 0.713 101 K HN 0.183 nan 8.250 nan 0.000 0.439 102 S N 0.759 116.458 115.700 -0.001 0.000 2.368 102 S HA -0.136 4.302 4.470 -0.054 0.000 0.224 102 S C 1.622 176.024 174.600 -0.330 0.000 1.029 102 S CA 1.035 59.227 58.200 -0.014 0.000 0.988 102 S CB -0.329 63.008 63.200 0.229 0.000 0.838 102 S HN 0.260 nan 8.310 nan 0.000 0.462 103 F N 2.623 122.190 119.950 -0.639 0.000 2.075 103 F HA -0.062 4.433 4.527 -0.053 0.000 0.297 103 F C 2.144 177.631 175.800 -0.521 0.000 1.113 103 F CA 1.232 58.655 58.000 -0.962 0.000 1.218 103 F CB -0.494 38.164 39.000 -0.570 0.000 0.984 103 F HN 0.058 nan 8.300 nan 0.000 0.472 104 M N 0.364 119.701 119.600 -0.438 0.000 2.106 104 M HA -0.249 4.198 4.480 -0.054 0.000 0.259 104 M C 2.248 178.333 176.300 -0.359 0.000 1.068 104 M CA 1.849 56.900 55.300 -0.415 0.000 1.100 104 M CB -1.531 30.936 32.600 -0.221 0.000 1.351 104 M HN 0.388 nan 8.290 nan 0.000 0.404 105 E N -0.002 120.033 120.200 -0.275 0.000 2.051 105 E HA -0.161 4.157 4.350 -0.054 0.000 0.192 105 E C 1.996 178.468 176.600 -0.214 0.000 0.991 105 E CA 1.432 57.717 56.400 -0.191 0.000 0.799 105 E CB 0.051 29.681 29.700 -0.117 0.000 0.748 105 E HN 0.421 nan 8.360 nan 0.000 0.449 106 A N 1.376 124.012 122.820 -0.306 0.000 1.883 106 A HA -0.189 4.098 4.320 -0.054 0.000 0.217 106 A C 2.280 179.713 177.584 -0.251 0.000 1.186 106 A CA 1.523 53.422 52.037 -0.230 0.000 0.624 106 A CB -0.882 17.941 19.000 -0.296 0.000 0.822 106 A HN 0.336 nan 8.150 nan 0.000 0.444 107 L N -0.891 120.057 121.223 -0.458 0.000 2.013 107 L HA -0.260 4.048 4.340 -0.054 0.000 0.212 107 L C 2.718 179.448 176.870 -0.235 0.000 1.073 107 L CA 2.067 56.664 54.840 -0.405 0.000 0.753 107 L CB -0.591 41.106 42.059 -0.603 0.000 0.890 107 L HN 0.555 nan 8.230 nan 0.000 0.432 108 E N -0.032 120.039 120.200 -0.216 0.000 2.204 108 E HA -0.181 4.137 4.350 -0.054 0.000 0.194 108 E C 1.759 178.303 176.600 -0.093 0.000 0.989 108 E CA 0.960 57.279 56.400 -0.136 0.000 0.824 108 E CB 0.093 29.719 29.700 -0.125 0.000 0.756 108 E HN 0.483 nan 8.360 nan 0.000 0.477 109 A N -0.668 122.098 122.820 -0.090 0.000 2.345 109 A HA 0.361 4.649 4.320 -0.054 0.000 0.225 109 A C 1.330 178.896 177.584 -0.030 0.000 1.243 109 A CA 0.731 52.738 52.037 -0.050 0.000 0.875 109 A CB 0.306 19.284 19.000 -0.037 0.000 0.929 109 A HN 0.370 nan 8.150 nan 0.000 0.502 110 G N -1.875 106.901 108.800 -0.039 0.000 2.255 110 G HA2 0.007 3.935 3.960 -0.054 0.000 0.196 110 G HA3 0.007 3.935 3.960 -0.054 0.000 0.196 110 G C 0.734 175.636 174.900 0.003 0.000 0.998 110 G CA 0.021 45.114 45.100 -0.011 0.000 0.656 110 G HN 1.266 nan 8.290 nan 0.000 0.490 111 G N 0.458 109.252 108.800 -0.011 0.000 2.634 111 G HA2 0.511 4.439 3.960 -0.054 0.000 0.255 111 G HA3 0.511 4.439 3.960 -0.054 0.000 0.255 111 G C -0.173 174.728 174.900 0.001 0.000 1.205 111 G CA 0.624 45.742 45.100 0.030 0.000 0.884 111 G HN 0.783 nan 8.290 nan 0.000 0.549 112 D N -0.062 120.388 120.400 0.083 0.000 2.531 112 D HA 0.196 4.804 4.640 -0.054 0.000 0.244 112 D C 1.235 177.632 176.300 0.162 0.000 1.090 112 D CA -1.001 53.044 54.000 0.075 0.000 0.989 112 D CB 1.530 42.406 40.800 0.127 0.000 1.433 112 D HN 0.216 nan 8.370 nan 0.000 0.492 113 M N 1.550 121.164 119.600 0.024 0.000 2.144 113 M HA -0.207 4.241 4.480 -0.054 0.000 0.260 113 M C 2.010 178.361 176.300 0.085 0.000 1.067 113 M CA 2.342 57.642 55.300 0.001 0.000 1.095 113 M CB -0.800 31.298 32.600 -0.837 0.000 1.365 113 M HN 0.556 nan 8.290 nan 0.000 0.406 114 S N -0.854 114.935 115.700 0.148 0.000 2.440 114 S HA -0.169 4.269 4.470 -0.054 0.000 0.238 114 S C 1.724 176.383 174.600 0.098 0.000 1.010 114 S CA 1.428 59.716 58.200 0.147 0.000 0.972 114 S CB -0.771 62.539 63.200 0.184 0.000 0.774 114 S HN 0.672 nan 8.310 nan 0.000 0.501 115 M N 0.529 120.236 119.600 0.178 0.000 2.561 115 M HA 0.349 4.797 4.480 -0.054 0.000 0.238 115 M C 1.741 178.123 176.300 0.137 0.000 1.131 115 M CA 0.070 55.495 55.300 0.209 0.000 1.046 115 M CB -0.330 32.505 32.600 0.391 0.000 1.532 115 M HN 0.355 nan 8.290 nan 0.000 0.497 116 I N 0.698 121.147 120.570 -0.203 0.000 2.143 116 I HA -0.299 3.839 4.170 -0.054 0.000 0.245 116 I C 2.144 178.077 176.117 -0.306 0.000 1.068 116 I CA 1.925 62.757 61.300 -0.781 0.000 1.326 116 I CB -0.183 37.336 38.000 -0.803 0.000 1.028 116 I HN 0.381 nan 8.210 nan 0.000 0.412 117 G N -0.662 108.041 108.800 -0.161 0.000 2.448 117 G HA2 -0.246 3.681 3.960 -0.054 0.000 0.219 117 G HA3 -0.246 3.681 3.960 -0.054 0.000 0.219 117 G C 1.442 176.269 174.900 -0.123 0.000 1.127 117 G CA 0.448 45.480 45.100 -0.114 0.000 0.766 117 G HN 0.540 nan 8.290 nan 0.000 0.552 118 Q N -0.868 118.834 119.800 -0.163 0.000 2.364 118 Q HA 0.021 4.328 4.340 -0.054 0.000 0.207 118 Q C 1.108 176.734 176.000 -0.623 0.000 0.970 118 Q CA 0.636 56.211 55.803 -0.380 0.000 0.888 118 Q CB -0.076 28.379 28.738 -0.471 0.000 0.951 118 Q HN 0.652 nan 8.270 nan 0.000 0.469 119 F N -1.583 118.317 119.950 -0.083 0.000 2.678 119 F HA 0.315 4.809 4.527 -0.055 0.000 0.305 119 F C 1.430 177.199 175.800 -0.052 0.000 1.090 119 F CA 0.251 58.225 58.000 -0.044 0.000 1.272 119 F CB 0.852 39.853 39.000 0.001 0.000 1.060 119 F HN 0.038 nan 8.300 nan 0.000 0.576 120 G N 0.767 109.576 108.800 0.015 0.000 2.168 120 G HA2 -0.323 3.604 3.960 -0.054 0.000 0.263 120 G HA3 -0.323 3.604 3.960 -0.054 0.000 0.263 120 G C 0.809 175.726 174.900 0.029 0.000 0.977 120 G CA 0.652 45.753 45.100 0.001 0.000 0.659 120 G HN 0.554 nan 8.290 nan 0.000 0.533 121 V N -1.718 118.222 119.914 0.042 0.000 3.376 121 V HA 0.639 4.727 4.120 -0.054 0.000 0.313 121 V C 2.164 178.297 176.094 0.064 0.000 1.393 121 V CA 1.101 63.464 62.300 0.105 0.000 1.125 121 V CB -0.046 31.864 31.823 0.144 0.000 1.037 121 V HN 0.783 nan 8.190 nan 0.000 0.440 122 G N 0.919 109.702 108.800 -0.029 0.000 2.485 122 G HA2 -0.339 3.589 3.960 -0.054 0.000 0.221 122 G HA3 -0.339 3.589 3.960 -0.054 0.000 0.221 122 G C 1.203 176.081 174.900 -0.036 0.000 1.115 122 G CA 1.292 46.353 45.100 -0.066 0.000 0.751 122 G HN 0.657 nan 8.290 nan 0.000 0.567 123 F N 0.802 120.656 119.950 -0.160 0.000 2.154 123 F HA -0.141 4.356 4.527 -0.051 0.000 0.301 123 F C 2.258 177.906 175.800 -0.254 0.000 1.087 123 F CA 1.206 59.045 58.000 -0.267 0.000 1.274 123 F CB -0.292 38.438 39.000 -0.449 0.000 1.009 123 F HN 0.237 nan 8.300 nan 0.000 0.485 124 Y N 0.670 120.873 120.300 -0.160 0.000 2.497 124 Y HA -0.172 4.345 4.550 -0.054 0.000 0.292 124 Y C 2.837 178.688 175.900 -0.082 0.000 1.137 124 Y CA 1.078 59.101 58.100 -0.129 0.000 1.285 124 Y CB -0.842 37.615 38.460 -0.003 0.000 0.991 124 Y HN 0.257 nan 8.280 nan 0.000 0.556 125 S N -0.259 115.420 115.700 -0.034 0.000 2.469 125 S HA -0.205 4.232 4.470 -0.054 0.000 0.238 125 S C 2.194 176.754 174.600 -0.065 0.000 0.998 125 S CA 0.631 58.821 58.200 -0.017 0.000 0.957 125 S CB -0.563 62.630 63.200 -0.012 0.000 0.764 125 S HN 0.391 nan 8.310 nan 0.000 0.514 126 A N 0.897 123.576 122.820 -0.235 0.000 1.978 126 A HA -0.035 4.252 4.320 -0.054 0.000 0.220 126 A C 1.773 179.068 177.584 -0.481 0.000 1.170 126 A CA 1.292 53.088 52.037 -0.401 0.000 0.636 126 A CB -1.145 17.459 19.000 -0.659 0.000 0.810 126 A HN 0.673 nan 8.150 nan 0.000 0.448 127 Y N -0.164 120.029 120.300 -0.179 0.000 2.632 127 Y HA 0.061 4.577 4.550 -0.056 0.000 0.301 127 Y C 1.795 177.643 175.900 -0.087 0.000 1.172 127 Y CA 0.487 58.531 58.100 -0.094 0.000 1.328 127 Y CB -0.359 38.088 38.460 -0.020 0.000 1.016 127 Y HN 0.223 nan 8.280 nan 0.000 0.529 128 L N -1.002 120.197 121.223 -0.040 0.000 2.179 128 L HA -0.092 4.216 4.340 -0.054 0.000 0.208 128 L C 1.950 178.746 176.870 -0.123 0.000 1.096 128 L CA 0.947 55.765 54.840 -0.036 0.000 0.779 128 L CB -0.215 41.845 42.059 0.002 0.000 0.922 128 L HN 0.252 nan 8.230 nan 0.000 0.443 129 V N -4.928 114.795 119.914 -0.319 0.000 3.612 129 V HA 0.502 4.590 4.120 -0.054 0.000 0.268 129 V C 0.670 176.575 176.094 -0.315 0.000 1.365 129 V CA 0.004 62.065 62.300 -0.399 0.000 1.044 129 V CB 0.076 31.364 31.823 -0.891 0.000 0.820 129 V HN 0.088 nan 8.190 nan 0.000 0.444 130 A N 1.710 124.344 122.820 -0.310 0.000 2.350 130 A HA 0.702 4.990 4.320 -0.054 0.000 0.324 130 A C 0.380 177.920 177.584 -0.072 0.000 1.118 130 A CA 0.208 52.107 52.037 -0.229 0.000 0.783 130 A CB 1.402 20.195 19.000 -0.346 0.000 1.236 130 A HN 0.431 nan 8.150 nan 0.000 0.457 131 D N 0.600 121.037 120.400 0.061 0.000 2.367 131 D HA 0.098 4.706 4.640 -0.054 0.000 0.207 131 D C 0.568 176.996 176.300 0.212 0.000 1.034 131 D CA 0.338 54.437 54.000 0.166 0.000 0.861 131 D CB 0.273 41.176 40.800 0.172 0.000 0.943 131 D HN 0.481 nan 8.370 nan 0.000 0.515 132 R N -0.161 120.436 120.500 0.162 0.000 2.566 132 R HA 0.531 4.839 4.340 -0.054 0.000 0.271 132 R C -2.306 174.053 176.300 0.099 0.000 1.071 132 R CA -0.689 55.519 56.100 0.179 0.000 0.915 132 R CB 1.986 32.358 30.300 0.119 0.000 1.228 132 R HN -0.098 nan 8.270 nan 0.000 0.449 133 V N 2.960 122.974 119.914 0.166 0.000 2.531 133 V HA 0.476 4.564 4.120 -0.054 0.000 0.301 133 V C -0.607 175.721 176.094 0.390 0.000 1.034 133 V CA -0.628 61.777 62.300 0.175 0.000 0.865 133 V CB 2.165 33.995 31.823 0.011 0.000 0.995 133 V HN 0.823 nan 8.190 nan 0.000 0.424 134 T N 4.234 118.970 114.554 0.303 0.000 2.770 134 T HA 0.549 4.866 4.350 -0.054 0.000 0.283 134 T C -0.406 174.481 174.700 0.312 0.000 0.988 134 T CA -0.404 61.886 62.100 0.316 0.000 0.957 134 T CB 1.544 70.529 68.868 0.195 0.000 0.930 134 T HN 0.333 nan 8.240 nan 0.000 0.443 135 V N 4.520 124.666 119.914 0.387 0.000 2.304 135 V HA 0.332 4.419 4.120 -0.054 0.000 0.278 135 V C -0.020 176.182 176.094 0.180 0.000 1.018 135 V CA -0.777 61.655 62.300 0.219 0.000 0.814 135 V CB 1.211 33.064 31.823 0.050 0.000 1.021 135 V HN 0.725 nan 8.190 nan 0.000 0.440 136 V N 3.970 123.956 119.914 0.119 0.000 2.407 136 V HA 0.682 4.770 4.120 -0.054 0.000 0.278 136 V C 0.288 176.417 176.094 0.057 0.000 1.037 136 V CA 0.102 62.461 62.300 0.099 0.000 0.900 136 V CB 1.530 33.399 31.823 0.077 0.000 0.983 136 V HN 0.837 nan 8.190 nan 0.000 0.459 137 S N 3.614 119.353 115.700 0.066 0.000 2.556 137 S HA 0.810 5.248 4.470 -0.054 0.000 0.271 137 S C -1.299 173.335 174.600 0.056 0.000 1.135 137 S CA -0.790 57.429 58.200 0.031 0.000 0.858 137 S CB 1.885 65.079 63.200 -0.010 0.000 1.114 137 S HN 0.782 nan 8.310 nan 0.000 0.468 138 K N 2.695 123.112 120.400 0.030 0.000 2.565 138 K HA 0.458 4.745 4.320 -0.054 0.000 0.249 138 K C -1.333 175.278 176.600 0.018 0.000 0.958 138 K CA -0.515 55.795 56.287 0.039 0.000 0.806 138 K CB 1.215 33.730 32.500 0.024 0.000 1.194 138 K HN 0.629 nan 8.250 nan 0.000 0.434 139 N N 2.983 121.699 118.700 0.028 0.000 2.443 139 N HA 0.245 4.952 4.740 -0.054 0.000 0.293 139 N C -0.102 175.418 175.510 0.017 0.000 1.159 139 N CA -0.389 52.667 53.050 0.010 0.000 0.904 139 N CB 1.280 39.769 38.487 0.004 0.000 1.214 139 N HN 0.566 nan 8.380 nan 0.000 0.513 140 N N 1.426 120.130 118.700 0.007 0.000 2.166 140 N HA -0.164 4.543 4.740 -0.054 0.000 0.186 140 N C 1.214 176.733 175.510 0.015 0.000 1.019 140 N CA 1.714 54.770 53.050 0.009 0.000 0.856 140 N CB -0.513 37.975 38.487 0.002 0.000 0.993 140 N HN 0.836 nan 8.380 nan 0.000 0.426 141 E N 0.566 120.774 120.200 0.014 0.000 2.478 141 E HA -0.026 4.292 4.350 -0.054 0.000 0.198 141 E C 0.392 177.011 176.600 0.032 0.000 1.046 141 E CA 0.645 57.055 56.400 0.017 0.000 0.870 141 E CB 0.007 29.712 29.700 0.007 0.000 0.818 141 E HN 0.235 nan 8.360 nan 0.000 0.527 142 D N -1.431 119.000 120.400 0.050 0.000 2.744 142 D HA 0.286 4.893 4.640 -0.054 0.000 0.304 142 D C -1.338 175.034 176.300 0.120 0.000 1.179 142 D CA -0.673 53.385 54.000 0.096 0.000 1.024 142 D CB 1.537 42.399 40.800 0.103 0.000 1.453 142 D HN 0.033 nan 8.370 nan 0.000 0.529 143 D N -0.301 120.218 120.400 0.198 0.000 2.388 143 D HA 0.523 5.130 4.640 -0.054 0.000 0.254 143 D C -0.378 175.992 176.300 0.116 0.000 1.111 143 D CA -0.295 53.765 54.000 0.100 0.000 0.993 143 D CB 1.217 42.017 40.800 0.000 0.000 1.118 143 D HN 0.354 nan 8.370 nan 0.000 0.502 144 A N 0.962 123.765 122.820 -0.029 0.000 2.409 144 A HA 0.399 4.687 4.320 -0.054 0.000 0.262 144 A C -1.117 176.390 177.584 -0.127 0.000 1.113 144 A CA 0.094 52.132 52.037 0.002 0.000 0.790 144 A CB -0.064 18.925 19.000 -0.018 0.000 1.046 144 A HN 0.446 nan 8.150 nan 0.000 0.496 145 Y N -0.076 120.252 120.300 0.045 0.000 2.570 145 Y HA 0.549 5.108 4.550 0.015 0.000 0.345 145 Y C 0.441 176.398 175.900 0.095 0.000 1.014 145 Y CA -0.405 57.737 58.100 0.070 0.000 1.063 145 Y CB 2.664 41.170 38.460 0.077 0.000 1.272 145 Y HN 0.561 nan 8.280 nan 0.000 0.477 146 T N 1.599 116.323 114.554 0.284 0.000 2.809 146 T HA 0.160 4.478 4.350 -0.054 0.000 0.284 146 T C -1.434 173.469 174.700 0.338 0.000 0.992 146 T CA -0.566 61.688 62.100 0.256 0.000 0.957 146 T CB 0.342 69.312 68.868 0.170 0.000 0.942 146 T HN 0.561 nan 8.240 nan 0.000 0.439 147 W N 3.156 124.541 121.300 0.142 0.000 2.417 147 W HA 0.581 5.204 4.660 -0.063 0.000 0.317 147 W C -0.152 176.483 176.519 0.192 0.000 1.121 147 W CA -0.411 57.036 57.345 0.170 0.000 1.208 147 W CB 0.641 30.143 29.460 0.069 0.000 1.253 147 W HN 0.617 nan 8.180 nan 0.000 0.533 148 E N 4.048 124.197 120.200 -0.085 0.000 2.321 148 E HA 0.439 4.757 4.350 -0.054 0.000 0.278 148 E C -1.762 174.602 176.600 -0.393 0.000 0.902 148 E CA -0.617 55.742 56.400 -0.068 0.000 0.758 148 E CB 2.016 31.743 29.700 0.046 0.000 1.213 148 E HN 0.238 nan 8.360 nan 0.000 0.426 149 S N 2.031 117.632 115.700 -0.165 0.000 2.566 149 S HA 0.325 4.762 4.470 -0.054 0.000 0.273 149 S C -0.705 174.083 174.600 0.313 0.000 1.157 149 S CA -0.529 57.685 58.200 0.024 0.000 0.938 149 S CB 1.685 64.924 63.200 0.065 0.000 1.087 149 S HN 0.353 nan 8.310 nan 0.000 0.474 150 S N 2.924 118.763 115.700 0.231 0.000 2.582 150 S HA 0.618 5.056 4.470 -0.054 0.000 0.234 150 S C 0.795 175.532 174.600 0.229 0.000 0.961 150 S CA 0.369 58.717 58.200 0.247 0.000 0.953 150 S CB -0.393 62.887 63.200 0.134 0.000 0.800 150 S HN 1.516 nan 8.310 nan 0.000 0.471 151 A N 0.862 123.817 122.820 0.225 0.000 5.818 151 A HA 0.172 4.460 4.320 -0.054 0.000 0.265 151 A C 1.189 178.869 177.584 0.160 0.000 2.155 151 A CA 0.329 52.429 52.037 0.105 0.000 0.711 151 A CB -1.839 17.117 19.000 -0.073 0.000 1.085 151 A HN 1.741 nan 8.150 nan 0.000 0.357 152 G N -1.936 106.922 108.800 0.096 0.000 2.198 152 G HA2 0.371 4.299 3.960 -0.054 0.000 0.260 152 G HA3 0.371 4.299 3.960 -0.054 0.000 0.260 152 G C 1.395 176.376 174.900 0.134 0.000 1.025 152 G CA 0.958 46.113 45.100 0.092 0.000 0.769 152 G HN 3.188 nan 8.290 nan 0.000 0.507 153 G N -2.318 106.624 108.800 0.238 0.000 2.234 153 G HA2 0.073 4.000 3.960 -0.054 0.000 0.260 153 G HA3 0.073 4.000 3.960 -0.054 0.000 0.260 153 G C 0.777 175.882 174.900 0.342 0.000 0.987 153 G CA 1.631 46.927 45.100 0.326 0.000 0.625 153 G HN 2.552 nan 8.290 nan 0.000 0.532 154 T N -1.135 113.543 114.554 0.207 0.000 2.930 154 T HA 0.829 5.147 4.350 -0.054 0.000 0.290 154 T C -0.457 174.147 174.700 -0.159 0.000 1.052 154 T CA -0.302 61.757 62.100 -0.069 0.000 1.017 154 T CB 2.642 71.449 68.868 -0.102 0.000 1.137 154 T HN 1.546 nan 8.240 nan 0.000 0.511 155 F N -1.347 118.300 119.950 -0.504 0.000 2.662 155 F HA 0.825 5.316 4.527 -0.059 0.000 0.312 155 F C -0.683 174.923 175.800 -0.323 0.000 1.113 155 F CA -1.092 56.541 58.000 -0.613 0.000 0.951 155 F CB 1.431 39.757 39.000 -1.124 0.000 1.344 155 F HN 0.869 nan 8.300 nan 0.000 0.462 156 T N -0.467 113.981 114.554 -0.176 0.000 2.908 156 T HA 0.793 5.111 4.350 -0.054 0.000 0.290 156 T C -1.502 173.279 174.700 0.135 0.000 1.034 156 T CA -0.876 61.203 62.100 -0.035 0.000 1.010 156 T CB 1.686 70.522 68.868 -0.053 0.000 1.068 156 T HN 0.782 nan 8.240 nan 0.000 0.481 157 V N 2.581 122.668 119.914 0.289 0.000 2.419 157 V HA 0.497 4.585 4.120 -0.054 0.000 0.287 157 V C -0.248 176.038 176.094 0.320 0.000 1.017 157 V CA -0.644 61.858 62.300 0.337 0.000 0.844 157 V CB 1.437 33.449 31.823 0.316 0.000 1.011 157 V HN 1.183 nan 8.190 nan 0.000 0.429 158 T N 2.193 116.917 114.554 0.284 0.000 2.855 158 T HA 0.344 4.662 4.350 -0.054 0.000 0.281 158 T C 0.178 175.007 174.700 0.215 0.000 1.007 158 T CA -0.445 61.786 62.100 0.218 0.000 1.009 158 T CB 1.758 70.696 68.868 0.117 0.000 0.983 158 T HN 0.537 nan 8.240 nan 0.000 0.455 159 S N 2.602 118.343 115.700 0.068 0.000 2.465 159 S HA 0.342 4.780 4.470 -0.054 0.000 0.280 159 S C 0.276 174.739 174.600 -0.229 0.000 1.232 159 S CA -0.546 57.438 58.200 -0.360 0.000 1.066 159 S CB -0.540 62.487 63.200 -0.289 0.000 0.929 159 S HN 0.842 nan 8.310 nan 0.000 0.494 160 T N 3.950 118.342 114.554 -0.269 0.000 3.209 160 T HA 0.490 4.808 4.350 -0.054 0.000 0.366 160 T C -3.049 171.581 174.700 -0.117 0.000 1.293 160 T CA -1.722 60.305 62.100 -0.122 0.000 1.417 160 T CB 0.846 69.696 68.868 -0.030 0.000 1.013 160 T HN 0.346 nan 8.240 nan 0.000 0.572 161 P HA 0.582 nan 4.420 nan 0.000 0.271 161 P C -0.042 177.235 177.300 -0.039 0.000 1.216 161 P CA 0.438 63.493 63.100 -0.074 0.000 0.771 161 P CB 0.581 32.240 31.700 -0.068 0.000 0.864 166 K N 3.448 123.849 120.400 0.002 0.000 2.103 166 K HA 0.293 4.581 4.320 -0.054 0.000 0.204 166 K C 0.998 177.598 176.600 0.000 0.000 1.052 166 K CA 1.683 57.972 56.287 0.002 0.000 0.945 166 K CB 0.089 32.592 32.500 0.004 0.000 0.722 166 K HN 0.659 nan 8.250 nan 0.000 0.443 167 R N -2.474 118.022 120.500 -0.006 0.000 2.644 167 R HA 0.455 4.763 4.340 -0.054 0.000 0.257 167 R C -0.638 175.647 176.300 -0.026 0.000 1.082 167 R CA 0.289 56.382 56.100 -0.012 0.000 0.927 167 R CB 1.075 31.366 30.300 -0.015 0.000 1.258 167 R HN 0.828 nan 8.270 nan 0.000 0.459 168 G N 0.877 109.658 108.800 -0.031 0.000 2.352 168 G HA2 -0.044 3.883 3.960 -0.054 0.000 0.324 168 G HA3 -0.044 3.883 3.960 -0.054 0.000 0.324 168 G C -1.474 173.402 174.900 -0.041 0.000 1.249 168 G CA -0.402 44.668 45.100 -0.049 0.000 1.053 168 G HN 0.591 nan 8.290 nan 0.000 0.492 169 T N 0.165 114.689 114.554 -0.051 0.000 2.886 169 T HA 0.678 4.996 4.350 -0.054 0.000 0.292 169 T C -0.187 174.498 174.700 -0.025 0.000 1.012 169 T CA -0.542 61.532 62.100 -0.044 0.000 0.982 169 T CB 1.933 70.754 68.868 -0.078 0.000 1.018 169 T HN 0.729 nan 8.240 nan 0.000 0.451 170 R N 3.217 123.718 120.500 0.001 0.000 2.337 170 R HA 0.593 4.901 4.340 -0.054 0.000 0.319 170 R C -1.112 175.215 176.300 0.045 0.000 0.954 170 R CA -0.555 55.557 56.100 0.021 0.000 0.840 170 R CB 0.357 30.675 30.300 0.030 0.000 1.164 170 R HN 0.598 nan 8.270 nan 0.000 0.472 171 I N 5.496 126.096 120.570 0.051 0.000 2.328 171 I HA 0.243 4.381 4.170 -0.054 0.000 0.287 171 I C -0.488 175.679 176.117 0.084 0.000 1.012 171 I CA -0.991 60.362 61.300 0.089 0.000 1.195 171 I CB 1.841 39.906 38.000 0.108 0.000 1.350 171 I HN 0.286 nan 8.210 nan 0.000 0.464 172 V N 7.788 127.763 119.914 0.102 0.000 2.350 172 V HA 0.327 4.415 4.120 -0.054 0.000 0.276 172 V C -0.072 176.068 176.094 0.077 0.000 1.028 172 V CA -0.530 61.823 62.300 0.088 0.000 0.860 172 V CB 1.318 33.200 31.823 0.098 0.000 0.990 172 V HN 0.425 nan 8.190 nan 0.000 0.453 173 L N 4.805 126.049 121.223 0.036 0.000 2.265 173 L HA 0.414 4.722 4.340 -0.054 0.000 0.289 173 L C 0.339 177.209 176.870 0.001 0.000 1.033 173 L CA -0.116 54.708 54.840 -0.027 0.000 0.814 173 L CB 0.840 42.832 42.059 -0.112 0.000 1.203 173 L HN 0.620 nan 8.230 nan 0.000 0.423 174 H N 5.424 124.468 119.070 -0.044 0.000 2.846 174 H HA 0.280 4.804 4.556 -0.054 0.000 0.278 174 H C -0.520 174.780 175.328 -0.048 0.000 1.117 174 H CA -0.625 55.411 56.048 -0.020 0.000 1.406 174 H CB 0.492 30.259 29.762 0.008 0.000 1.445 174 H HN 0.481 nan 8.280 nan 0.000 0.469 175 L N 4.818 125.795 121.223 -0.411 0.000 2.456 175 L HA 0.078 4.385 4.340 -0.054 0.000 0.272 175 L C 1.044 177.768 176.870 -0.243 0.000 1.189 175 L CA 0.100 54.774 54.840 -0.277 0.000 0.846 175 L CB 0.501 42.453 42.059 -0.178 0.000 1.111 175 L HN 0.465 nan 8.230 nan 0.000 0.475 176 K N 1.461 121.800 120.400 -0.101 0.000 2.319 176 K HA 0.076 4.363 4.320 -0.054 0.000 0.265 176 K C 1.340 177.928 176.600 -0.020 0.000 1.000 176 K CA 0.446 56.722 56.287 -0.019 0.000 0.943 176 K CB 0.717 33.222 32.500 0.008 0.000 0.950 176 K HN 0.713 nan 8.250 nan 0.000 0.485 177 E N 2.265 122.473 120.200 0.013 0.000 2.097 177 E HA -0.237 4.080 4.350 -0.054 0.000 0.196 177 E C 1.168 177.775 176.600 0.013 0.000 1.000 177 E CA 2.159 58.567 56.400 0.013 0.000 0.804 177 E CB -0.760 28.958 29.700 0.031 0.000 0.740 177 E HN 0.816 nan 8.360 nan 0.000 0.454 178 D N -0.764 119.652 120.400 0.026 0.000 2.363 178 D HA -0.073 4.535 4.640 -0.054 0.000 0.226 178 D C 0.902 177.225 176.300 0.038 0.000 1.020 178 D CA 0.441 54.461 54.000 0.034 0.000 0.892 178 D CB 0.189 41.022 40.800 0.055 0.000 0.900 178 D HN 0.398 nan 8.370 nan 0.000 0.531 179 Q N 0.108 119.931 119.800 0.038 0.000 2.157 179 Q HA 0.135 4.442 4.340 -0.054 0.000 0.229 179 Q C 1.023 177.067 176.000 0.073 0.000 0.827 179 Q CA -0.080 55.783 55.803 0.099 0.000 1.055 179 Q CB 0.880 29.681 28.738 0.105 0.000 1.157 179 Q HN 0.296 nan 8.270 nan 0.000 0.482 180 Q N 0.416 120.210 119.800 -0.009 0.000 2.488 180 Q HA -0.121 4.187 4.340 -0.054 0.000 0.211 180 Q C 1.463 177.424 176.000 -0.065 0.000 0.967 180 Q CA 0.619 56.406 55.803 -0.027 0.000 0.926 180 Q CB 0.224 28.945 28.738 -0.030 0.000 0.992 180 Q HN 0.678 nan 8.270 nan 0.000 0.506 181 E N -0.824 119.270 120.200 -0.177 0.000 2.338 181 E HA -0.170 4.147 4.350 -0.054 0.000 0.197 181 E C 0.470 176.861 176.600 -0.348 0.000 1.007 181 E CA 0.703 56.921 56.400 -0.303 0.000 0.849 181 E CB -0.309 29.129 29.700 -0.436 0.000 0.774 181 E HN 0.424 nan 8.360 nan 0.000 0.506 182 Y N 0.682 121.012 120.300 0.050 0.000 2.470 182 Y HA 0.220 4.737 4.550 -0.054 0.000 0.302 182 Y C 1.464 177.404 175.900 0.068 0.000 1.194 182 Y CA 0.023 58.184 58.100 0.101 0.000 1.271 182 Y CB 0.238 38.817 38.460 0.198 0.000 1.092 182 Y HN 0.040 nan 8.280 nan 0.000 0.513 183 L N -0.836 120.440 121.223 0.088 0.000 2.575 183 L HA 0.142 4.450 4.340 -0.054 0.000 0.228 183 L C 0.408 177.298 176.870 0.033 0.000 1.075 183 L CA 0.156 55.030 54.840 0.058 0.000 0.867 183 L CB 0.239 42.313 42.059 0.026 0.000 1.097 183 L HN 0.070 nan 8.230 nan 0.000 0.485 184 E N 0.927 121.131 120.200 0.006 0.000 2.344 184 E HA -0.074 4.243 4.350 -0.054 0.000 0.270 184 E C 0.552 177.161 176.600 0.014 0.000 1.021 184 E CA -0.016 56.381 56.400 -0.004 0.000 0.887 184 E CB 1.231 30.910 29.700 -0.034 0.000 0.997 184 E HN 0.121 nan 8.360 nan 0.000 0.429 185 E N 3.761 123.969 120.200 0.013 0.000 2.031 185 E HA -0.256 4.061 4.350 -0.054 0.000 0.193 185 E C 1.986 178.596 176.600 0.016 0.000 0.994 185 E CA 1.079 57.490 56.400 0.018 0.000 0.800 185 E CB 0.167 29.875 29.700 0.014 0.000 0.752 185 E HN 0.414 nan 8.360 nan 0.000 0.447 186 R N 0.297 120.801 120.500 0.007 0.000 2.091 186 R HA -0.209 4.098 4.340 -0.054 0.000 0.238 186 R C 2.452 178.758 176.300 0.011 0.000 1.136 186 R CA 1.773 57.876 56.100 0.005 0.000 0.959 186 R CB -0.129 30.170 30.300 -0.002 0.000 0.856 186 R HN -0.041 nan 8.270 nan 0.000 0.437 187 R N 0.608 121.112 120.500 0.007 0.000 2.083 187 R HA -0.087 4.220 4.340 -0.054 0.000 0.237 187 R C 2.181 178.517 176.300 0.061 0.000 1.137 187 R CA 1.703 57.813 56.100 0.017 0.000 0.951 187 R CB -0.576 29.706 30.300 -0.030 0.000 0.851 187 R HN 0.303 nan 8.270 nan 0.000 0.434 188 L N -0.117 121.147 121.223 0.067 0.000 2.109 188 L HA -0.077 4.231 4.340 -0.054 0.000 0.207 188 L C 2.359 179.255 176.870 0.044 0.000 1.086 188 L CA 1.344 56.230 54.840 0.075 0.000 0.760 188 L CB -0.352 41.753 42.059 0.077 0.000 0.910 188 L HN 0.156 nan 8.230 nan 0.000 0.437 189 K N 0.116 120.535 120.400 0.031 0.000 1.985 189 K HA -0.179 4.108 4.320 -0.054 0.000 0.210 189 K C 1.786 178.395 176.600 0.015 0.000 1.047 189 K CA 1.746 58.043 56.287 0.017 0.000 0.932 189 K CB -0.180 32.326 32.500 0.011 0.000 0.716 189 K HN 0.220 nan 8.250 nan 0.000 0.439 190 D N 0.932 121.344 120.400 0.019 0.000 2.123 190 D HA -0.169 4.439 4.640 -0.054 0.000 0.196 190 D C 1.957 178.276 176.300 0.032 0.000 0.992 190 D CA 1.082 55.093 54.000 0.018 0.000 0.833 190 D CB -0.193 40.620 40.800 0.021 0.000 0.954 190 D HN 0.145 nan 8.370 nan 0.000 0.455 191 L N 0.172 121.429 121.223 0.055 0.000 2.056 191 L HA -0.084 4.224 4.340 -0.054 0.000 0.207 191 L C 2.482 179.401 176.870 0.081 0.000 1.078 191 L CA 0.600 55.490 54.840 0.083 0.000 0.749 191 L CB -0.170 41.931 42.059 0.071 0.000 0.901 191 L HN -0.000 nan 8.230 nan 0.000 0.433 192 I N 0.149 120.742 120.570 0.038 0.000 2.286 192 I HA -0.262 3.876 4.170 -0.054 0.000 0.245 192 I C 3.134 179.253 176.117 0.004 0.000 1.104 192 I CA 1.426 62.741 61.300 0.024 0.000 1.397 192 I CB -0.567 37.438 38.000 0.009 0.000 1.072 192 I HN 0.159 nan 8.210 nan 0.000 0.417 193 K N 1.204 121.593 120.400 -0.019 0.000 2.032 193 K HA -0.238 4.050 4.320 -0.054 0.000 0.209 193 K C 2.110 178.637 176.600 -0.122 0.000 1.048 193 K CA 2.043 58.293 56.287 -0.063 0.000 0.927 193 K CB -0.979 31.491 32.500 -0.050 0.000 0.712 193 K HN 0.313 nan 8.250 nan 0.000 0.441 194 K N -0.961 119.377 120.400 -0.103 0.000 2.281 194 K HA -0.176 4.111 4.320 -0.054 0.000 0.203 194 K C 1.197 177.498 176.600 -0.497 0.000 1.046 194 K CA 1.774 57.928 56.287 -0.222 0.000 0.938 194 K CB -0.125 32.308 32.500 -0.112 0.000 0.737 194 K HN 0.764 nan 8.250 nan 0.000 0.458 195 H N -2.131 116.909 119.070 -0.050 0.000 2.986 195 H HA 0.099 4.623 4.556 -0.054 0.000 0.267 195 H C 1.758 177.016 175.328 -0.115 0.000 1.072 195 H CA 0.466 56.517 56.048 0.004 0.000 1.202 195 H CB 0.851 30.686 29.762 0.122 0.000 1.535 195 H HN 0.184 nan 8.280 nan 0.000 0.522 196 S N 0.317 115.954 115.700 -0.105 0.000 2.419 196 S HA -0.212 4.226 4.470 -0.054 0.000 0.233 196 S C 2.149 176.608 174.600 -0.236 0.000 1.016 196 S CA 1.223 59.358 58.200 -0.110 0.000 0.974 196 S CB -0.380 62.769 63.200 -0.085 0.000 0.786 196 S HN 0.611 nan 8.310 nan 0.000 0.492 197 E N 0.878 120.764 120.200 -0.523 0.000 2.331 197 E HA -0.011 4.306 4.350 -0.054 0.000 0.199 197 E C 1.140 177.375 176.600 -0.609 0.000 1.008 197 E CA 1.216 57.203 56.400 -0.688 0.000 0.843 197 E CB -1.019 28.075 29.700 -1.010 0.000 0.761 197 E HN 0.859 nan 8.360 nan 0.000 0.507 198 F N -1.174 118.779 119.950 0.005 0.000 2.683 198 F HA 0.401 4.895 4.527 -0.055 0.000 0.306 198 F C 0.071 175.884 175.800 0.023 0.000 1.102 198 F CA -1.194 56.816 58.000 0.017 0.000 1.244 198 F CB 0.818 39.848 39.000 0.050 0.000 1.029 198 F HN -0.022 nan 8.300 nan 0.000 0.545 199 I N 0.391 121.021 120.570 0.100 0.000 2.418 199 I HA 0.335 4.472 4.170 -0.054 0.000 0.287 199 I C 1.177 177.298 176.117 0.007 0.000 1.008 199 I CA -0.429 60.928 61.300 0.094 0.000 1.104 199 I CB 1.420 39.492 38.000 0.119 0.000 1.264 199 I HN 0.138 nan 8.210 nan 0.000 0.438 200 G N 5.967 114.718 108.800 -0.081 0.000 3.332 200 G HA2 0.118 4.045 3.960 -0.054 0.000 0.242 200 G HA3 0.118 4.045 3.960 -0.054 0.000 0.242 200 G C -0.244 174.270 174.900 -0.643 0.000 1.276 200 G CA 0.303 45.206 45.100 -0.329 0.000 0.988 200 G HN 0.485 nan 8.290 nan 0.000 0.517 201 Y N -0.828 119.469 120.300 -0.004 0.000 2.562 201 Y HA 0.276 4.796 4.550 -0.051 0.000 0.345 201 Y C -0.149 175.744 175.900 -0.011 0.000 1.045 201 Y CA -1.463 56.629 58.100 -0.013 0.000 1.028 201 Y CB 1.466 39.903 38.460 -0.038 0.000 1.297 201 Y HN -0.058 nan 8.280 nan 0.000 0.463 202 D N 2.785 123.275 120.400 0.150 0.000 2.424 202 D HA 0.225 4.833 4.640 -0.054 0.000 0.244 202 D C -0.576 175.767 176.300 0.073 0.000 1.134 202 D CA 0.664 54.722 54.000 0.098 0.000 0.881 202 D CB 1.203 42.082 40.800 0.132 0.000 1.191 202 D HN 0.367 nan 8.370 nan 0.000 0.445 203 I N 2.311 122.910 120.570 0.048 0.000 2.328 203 I HA 0.118 4.256 4.170 -0.054 0.000 0.287 203 I C 0.311 176.444 176.117 0.027 0.000 1.012 203 I CA -0.491 60.827 61.300 0.030 0.000 1.195 203 I CB 1.058 39.071 38.000 0.021 0.000 1.350 203 I HN 0.062 nan 8.210 nan 0.000 0.464 204 E N 5.941 126.157 120.200 0.027 0.000 2.200 204 E HA 0.391 4.709 4.350 -0.054 0.000 0.283 204 E C -0.932 175.681 176.600 0.022 0.000 1.015 204 E CA -0.746 55.672 56.400 0.030 0.000 0.819 204 E CB 1.952 31.677 29.700 0.041 0.000 1.081 204 E HN 0.312 nan 8.360 nan 0.000 0.397 205 L N 3.712 124.948 121.223 0.022 0.000 2.307 205 L HA 0.330 4.637 4.340 -0.054 0.000 0.284 205 L C -0.721 176.163 176.870 0.024 0.000 1.023 205 L CA -0.419 54.435 54.840 0.022 0.000 0.810 205 L CB 1.165 43.237 42.059 0.021 0.000 1.231 205 L HN 0.540 nan 8.230 nan 0.000 0.423 206 M N 6.066 125.682 119.600 0.026 0.000 2.184 206 M HA 0.255 4.703 4.480 -0.054 0.000 0.351 206 M C -0.438 175.876 176.300 0.023 0.000 1.395 206 M CA -0.254 55.061 55.300 0.025 0.000 1.117 206 M CB 0.907 33.523 32.600 0.026 0.000 1.708 206 M HN 0.503 nan 8.290 nan 0.000 0.468 207 V N 0.768 120.694 119.914 0.020 0.000 2.617 207 V HA 0.686 4.774 4.120 -0.054 0.000 0.298 207 V C 0.368 176.471 176.094 0.016 0.000 1.048 207 V CA -1.055 61.256 62.300 0.017 0.000 0.964 207 V CB 0.789 32.620 31.823 0.014 0.000 1.004 207 V HN 0.874 nan 8.190 nan 0.000 0.466 208 E N 2.753 122.962 120.200 0.015 0.000 2.290 208 E HA 0.269 4.587 4.350 -0.054 0.000 0.277 208 E C 0.137 176.744 176.600 0.011 0.000 1.035 208 E CA -0.470 55.938 56.400 0.013 0.000 0.873 208 E CB 0.337 30.045 29.700 0.012 0.000 1.029 208 E HN 0.870 nan 8.360 nan 0.000 0.419 209 N N 0.000 118.707 118.700 0.011 0.000 1.763 209 N HA 0.000 4.708 4.740 -0.054 0.000 0.220 209 N CA 0.000 53.056 53.050 0.009 0.000 0.885 209 N CB 0.000 38.493 38.487 0.010 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667