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 3mug_1_H DATA FIRST_RESID 2 DATA SEQUENCE EQLVESGGGV VQPGGSLRLS cLASGFTFHK YGMHWVRQAP GKGLEWVALI DATA SEQUENCE DDGMRKYHSD SMWGRVTISR DNSKNTLYLQ LKVEDTAMFF cAREAGGPMD DATA SEQUENCE VWGKGTTVTV SSASTKGPSV FPLAPSSKSX XTSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSXWNXXX XSGALTSGVX HTFPAVLQSS XGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE XXXTYIcNVN HKPSNTKVDK RXXVEPKXXX S 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.673 176.600 0.122 0.000 1.382 2 E CA 0.000 56.487 56.400 0.145 0.000 0.976 2 E CB 0.000 29.706 29.700 0.010 0.000 0.812 3 Q N 1.541 121.452 119.800 0.185 0.000 2.423 3 Q HA 0.682 5.022 4.340 -0.000 0.000 0.278 3 Q C -1.053 175.044 176.000 0.162 0.000 1.097 3 Q CA -1.002 54.880 55.803 0.131 0.000 0.809 3 Q CB 2.809 31.597 28.738 0.084 0.000 1.391 3 Q HN 0.474 nan 8.270 nan 0.000 0.428 4 L N 1.851 123.145 121.223 0.117 0.000 2.441 4 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 4 L C -0.868 176.047 176.870 0.074 0.000 0.973 4 L CA -1.038 53.857 54.840 0.091 0.000 0.842 4 L CB 1.935 44.043 42.059 0.082 0.000 1.239 4 L HN 0.382 nan 8.230 nan 0.000 0.406 5 V N -0.284 119.654 119.914 0.040 0.000 2.350 5 V HA 0.558 4.678 4.120 -0.000 0.000 0.285 5 V C -0.300 175.829 176.094 0.059 0.000 1.014 5 V CA -0.688 61.642 62.300 0.051 0.000 0.831 5 V CB 1.232 33.076 31.823 0.036 0.000 1.000 5 V HN 0.666 nan 8.190 nan 0.000 0.433 6 E N 3.596 123.858 120.200 0.104 0.000 2.343 6 E HA 0.729 5.079 4.350 -0.000 0.000 0.269 6 E C 0.272 176.946 176.600 0.123 0.000 1.047 6 E CA -0.043 56.453 56.400 0.159 0.000 0.874 6 E CB 1.559 31.405 29.700 0.244 0.000 1.033 6 E HN 1.099 nan 8.360 nan 0.000 0.409 7 S N -0.063 115.716 115.700 0.133 0.000 2.625 7 S HA 0.749 5.219 4.470 -0.000 0.000 0.271 7 S C 0.639 175.287 174.600 0.079 0.000 1.161 7 S CA -0.397 57.856 58.200 0.089 0.000 0.820 7 S CB 1.603 64.843 63.200 0.068 0.000 1.137 7 S HN 0.939 nan 8.310 nan 0.000 0.470 8 G N -0.257 108.571 108.800 0.048 0.000 2.232 8 G HA2 0.001 3.961 3.960 -0.000 0.000 0.226 8 G HA3 0.001 3.961 3.960 -0.000 0.000 0.226 8 G C 0.699 175.598 174.900 -0.003 0.000 0.996 8 G CA 0.138 45.250 45.100 0.020 0.000 0.626 8 G HN 1.621 nan 8.290 nan 0.000 0.509 9 G N -0.029 108.777 108.800 0.010 0.000 2.594 9 G HA2 0.714 4.674 3.960 -0.000 0.000 0.243 9 G HA3 0.714 4.674 3.960 -0.000 0.000 0.243 9 G C 0.626 175.541 174.900 0.025 0.000 1.229 9 G CA 1.149 46.257 45.100 0.013 0.000 0.843 9 G HN 1.786 nan 8.290 nan 0.000 0.578 10 G N -1.852 106.969 108.800 0.034 0.000 2.351 10 G HA2 0.397 4.357 3.960 -0.000 0.000 0.279 10 G HA3 0.397 4.357 3.960 -0.000 0.000 0.279 10 G C -1.410 173.527 174.900 0.061 0.000 1.297 10 G CA -0.202 44.925 45.100 0.046 0.000 0.886 10 G HN 1.104 nan 8.290 nan 0.000 0.493 11 V N 1.140 121.101 119.914 0.078 0.000 2.432 11 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 11 V C 0.594 176.737 176.094 0.081 0.000 1.046 11 V CA -0.207 62.160 62.300 0.111 0.000 0.945 11 V CB 0.449 32.379 31.823 0.177 0.000 0.992 11 V HN 1.252 nan 8.190 nan 0.000 0.471 12 V N 2.495 122.447 119.914 0.063 0.000 2.823 12 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 12 V C -0.480 175.623 176.094 0.015 0.000 1.072 12 V CA -1.011 61.305 62.300 0.027 0.000 0.937 12 V CB 1.820 33.644 31.823 0.002 0.000 1.013 12 V HN 0.771 nan 8.190 nan 0.000 0.430 13 Q N 3.150 122.947 119.800 -0.005 0.000 2.259 13 Q HA 0.405 4.745 4.340 -0.000 0.000 0.249 13 Q C -2.420 173.563 176.000 -0.027 0.000 0.914 13 Q CA -1.711 54.077 55.803 -0.025 0.000 0.904 13 Q CB 1.636 30.354 28.738 -0.033 0.000 1.213 13 Q HN 0.603 nan 8.270 nan 0.000 0.428 14 P HA -0.047 nan 4.420 nan 0.000 0.269 14 P C 0.492 177.774 177.300 -0.030 0.000 1.209 14 P CA 0.624 63.707 63.100 -0.029 0.000 0.776 14 P CB 0.558 32.240 31.700 -0.031 0.000 0.876 15 G N 0.877 109.660 108.800 -0.028 0.000 2.176 15 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.253 15 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.253 15 G C 0.505 175.386 174.900 -0.031 0.000 0.979 15 G CA -0.023 45.060 45.100 -0.028 0.000 0.641 15 G HN 0.919 nan 8.290 nan 0.000 0.530 16 G N -0.434 108.346 108.800 -0.033 0.000 2.502 16 G HA2 0.609 4.569 3.960 -0.000 0.000 0.305 16 G HA3 0.609 4.569 3.960 -0.000 0.000 0.305 16 G C 0.045 174.918 174.900 -0.045 0.000 1.190 16 G CA 0.583 45.661 45.100 -0.036 0.000 0.933 16 G HN 0.711 nan 8.290 nan 0.000 0.503 17 S N -1.170 114.500 115.700 -0.049 0.000 2.617 17 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 17 S C -0.785 173.772 174.600 -0.071 0.000 1.189 17 S CA -0.333 57.829 58.200 -0.062 0.000 1.036 17 S CB 1.476 64.641 63.200 -0.058 0.000 1.014 17 S HN 0.608 nan 8.310 nan 0.000 0.522 18 L N 2.376 123.541 121.223 -0.097 0.000 2.526 18 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 18 L C -0.974 175.811 176.870 -0.141 0.000 0.943 18 L CA -0.378 54.395 54.840 -0.112 0.000 0.859 18 L CB 1.781 43.761 42.059 -0.131 0.000 1.313 18 L HN 0.683 nan 8.230 nan 0.000 0.406 19 R N 5.070 125.504 120.500 -0.110 0.000 2.343 19 R HA 0.744 5.084 4.340 -0.000 0.000 0.320 19 R C -1.635 174.621 176.300 -0.073 0.000 0.956 19 R CA -0.556 55.486 56.100 -0.095 0.000 0.836 19 R CB 0.950 31.212 30.300 -0.063 0.000 1.151 19 R HN 0.765 nan 8.270 nan 0.000 0.450 20 L N 2.823 123.966 121.223 -0.134 0.000 2.343 20 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 20 L C -0.186 176.779 176.870 0.157 0.000 1.056 20 L CA -0.697 54.080 54.840 -0.105 0.000 0.804 20 L CB 1.994 43.781 42.059 -0.454 0.000 1.203 20 L HN 0.705 nan 8.230 nan 0.000 0.440 21 S N 0.358 116.205 115.700 0.245 0.000 2.634 21 S HA 0.591 5.061 4.470 -0.000 0.000 0.296 21 S C -1.229 173.521 174.600 0.251 0.000 1.104 21 S CA -0.628 57.718 58.200 0.243 0.000 0.920 21 S CB 2.260 65.559 63.200 0.165 0.000 1.111 21 S HN 0.717 nan 8.310 nan 0.000 0.493 22 c N 2.896 121.529 118.600 0.054 0.000 2.727 22 c HA 0.627 5.197 4.570 -0.000 0.000 0.369 22 c C -1.350 172.637 174.090 -0.173 0.000 1.067 22 c CA -0.590 55.726 56.329 -0.021 0.000 1.273 22 c CB -0.517 41.914 42.510 -0.133 0.000 1.778 22 c HN 0.860 nan 8.230 nan 0.000 0.467 23 L N 6.152 127.286 121.223 -0.147 0.000 2.276 23 L HA 0.785 5.125 4.340 -0.000 0.000 0.286 23 L C 0.434 177.185 176.870 -0.198 0.000 1.061 23 L CA 0.423 55.130 54.840 -0.222 0.000 0.807 23 L CB 1.214 43.187 42.059 -0.143 0.000 1.177 23 L HN 0.894 nan 8.230 nan 0.000 0.429 24 A N 3.813 126.429 122.820 -0.340 0.000 2.303 24 A HA 0.860 5.180 4.320 -0.000 0.000 0.317 24 A C -0.416 176.991 177.584 -0.294 0.000 1.149 24 A CA 0.090 51.977 52.037 -0.250 0.000 0.822 24 A CB 0.872 19.658 19.000 -0.357 0.000 1.131 24 A HN 0.900 nan 8.150 nan 0.000 0.493 25 S N -0.186 115.419 115.700 -0.158 0.000 2.570 25 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 25 S C 0.354 174.966 174.600 0.021 0.000 1.149 25 S CA 0.220 58.346 58.200 -0.122 0.000 0.837 25 S CB 1.091 64.258 63.200 -0.054 0.000 1.124 25 S HN 2.646 nan 8.310 nan 0.000 0.465 26 G N 0.391 109.203 108.800 0.020 0.000 2.143 26 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.249 26 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.249 26 G C -0.214 174.828 174.900 0.237 0.000 0.981 26 G CA 0.719 45.890 45.100 0.119 0.000 0.665 26 G HN 2.073 nan 8.290 nan 0.000 0.528 27 F N -2.396 117.562 119.950 0.014 0.000 2.713 27 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 27 F C -0.157 175.703 175.800 0.100 0.000 1.141 27 F CA -0.870 57.151 58.000 0.035 0.000 0.939 27 F CB 0.890 39.848 39.000 -0.070 0.000 1.325 27 F HN 0.455 nan 8.300 nan 0.000 0.453 28 T N 1.897 116.599 114.554 0.246 0.000 2.987 28 T HA 0.144 4.494 4.350 -0.000 0.000 0.288 28 T C 0.811 175.583 174.700 0.120 0.000 0.981 28 T CA -0.212 61.934 62.100 0.077 0.000 1.031 28 T CB -0.841 68.031 68.868 0.007 0.000 0.976 28 T HN 0.651 nan 8.240 nan 0.000 0.612 29 F N 4.782 124.588 119.950 -0.241 0.000 2.085 29 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 29 F C 2.069 177.930 175.800 0.102 0.000 1.096 29 F CA 2.675 60.595 58.000 -0.134 0.000 1.227 29 F CB -0.594 38.247 39.000 -0.264 0.000 0.983 29 F HN 0.956 nan 8.300 nan 0.000 0.482 30 H N -1.514 117.585 119.070 0.049 0.000 2.545 30 H HA 0.039 4.595 4.556 -0.000 0.000 0.282 30 H C 1.616 176.898 175.328 -0.077 0.000 1.020 30 H CA 1.254 57.262 56.048 -0.066 0.000 1.243 30 H CB -0.498 29.276 29.762 0.019 0.000 1.377 30 H HN 0.114 nan 8.280 nan 0.000 0.581 31 K N 0.160 120.319 120.400 -0.401 0.000 2.459 31 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 31 K C -0.685 175.639 176.600 -0.460 0.000 1.030 31 K CA 0.189 56.224 56.287 -0.420 0.000 1.026 31 K CB 0.268 32.424 32.500 -0.573 0.000 0.809 31 K HN 0.399 nan 8.250 nan 0.000 0.504 32 Y N -0.477 119.742 120.300 -0.135 0.000 2.485 32 Y HA 0.440 4.990 4.550 -0.000 0.000 0.345 32 Y C 0.925 176.712 175.900 -0.189 0.000 0.998 32 Y CA -1.206 56.821 58.100 -0.122 0.000 1.059 32 Y CB 1.435 39.858 38.460 -0.062 0.000 1.234 32 Y HN -0.106 nan 8.280 nan 0.000 0.461 33 G N 2.662 111.467 108.800 0.009 0.000 2.503 33 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 33 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 33 G C -0.696 174.117 174.900 -0.144 0.000 1.214 33 G CA -0.523 44.521 45.100 -0.093 0.000 0.839 33 G HN 0.341 nan 8.290 nan 0.000 0.559 34 M N 1.181 120.648 119.600 -0.222 0.000 2.446 34 M HA 0.387 4.867 4.480 -0.000 0.000 0.294 34 M C -0.781 175.349 176.300 -0.283 0.000 1.158 34 M CA -0.658 54.512 55.300 -0.217 0.000 0.899 34 M CB 2.229 34.735 32.600 -0.157 0.000 1.687 34 M HN 0.576 nan 8.290 nan 0.000 0.455 35 H N -0.239 118.736 119.070 -0.159 0.000 2.771 35 H HA 0.493 5.049 4.556 -0.000 0.000 0.367 35 H C -1.450 173.733 175.328 -0.241 0.000 1.172 35 H CA -0.320 55.683 56.048 -0.075 0.000 1.186 35 H CB 2.013 31.799 29.762 0.040 0.000 1.790 35 H HN 0.678 nan 8.280 nan 0.000 0.556 36 W N 0.909 122.279 121.300 0.116 0.000 2.600 36 W HA 0.470 5.130 4.660 -0.000 0.000 0.325 36 W C -0.960 175.608 176.519 0.082 0.000 1.034 36 W CA -0.578 56.838 57.345 0.119 0.000 1.226 36 W CB 1.802 31.332 29.460 0.117 0.000 1.379 36 W HN 0.129 nan 8.180 nan 0.000 0.466 37 V N 4.419 124.616 119.914 0.470 0.000 2.588 37 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 37 V C -0.115 176.195 176.094 0.359 0.000 1.042 37 V CA -1.214 61.312 62.300 0.377 0.000 0.877 37 V CB 1.623 33.698 31.823 0.420 0.000 0.996 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 3.296 123.856 120.500 0.100 0.000 2.787 38 R HA 0.824 5.164 4.340 -0.000 0.000 0.271 38 R C -0.845 175.447 176.300 -0.013 0.000 0.993 38 R CA -0.888 55.056 56.100 -0.259 0.000 0.993 38 R CB 2.045 31.873 30.300 -0.786 0.000 1.155 38 R HN 0.654 nan 8.270 nan 0.000 0.486 39 Q N 1.739 121.508 119.800 -0.052 0.000 2.444 39 Q HA 0.410 4.749 4.340 -0.000 0.000 0.251 39 Q C -1.444 174.553 176.000 -0.006 0.000 0.939 39 Q CA -0.480 55.361 55.803 0.064 0.000 0.740 39 Q CB 1.982 30.874 28.738 0.256 0.000 1.308 39 Q HN 0.860 nan 8.270 nan 0.000 0.461 40 A N 4.553 127.368 122.820 -0.008 0.000 2.425 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.242 40 A C -2.273 175.333 177.584 0.037 0.000 1.077 40 A CA -1.027 51.016 52.037 0.009 0.000 0.781 40 A CB -0.174 18.838 19.000 0.019 0.000 1.020 40 A HN 0.598 nan 8.150 nan 0.000 0.494 41 P HA 0.177 nan 4.420 nan 0.000 0.260 41 P C 0.978 178.310 177.300 0.055 0.000 1.185 41 P CA 2.008 65.143 63.100 0.058 0.000 0.763 41 P CB 0.343 32.086 31.700 0.071 0.000 0.776 42 G N 1.700 110.533 108.800 0.055 0.000 2.166 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 42 G C 0.295 175.220 174.900 0.042 0.000 0.986 42 G CA 0.188 45.317 45.100 0.049 0.000 0.683 42 G HN 0.469 nan 8.290 nan 0.000 0.527 43 K N -0.039 120.386 120.400 0.043 0.000 2.303 43 K HA 0.693 5.013 4.320 -0.000 0.000 0.233 43 K C 0.991 177.614 176.600 0.038 0.000 1.046 43 K CA -0.063 56.247 56.287 0.038 0.000 0.895 43 K CB 0.760 33.283 32.500 0.038 0.000 1.220 43 K HN 0.288 nan 8.250 nan 0.000 0.470 44 G N 0.137 108.958 108.800 0.034 0.000 2.580 44 G HA2 0.385 4.345 3.960 -0.000 0.000 0.278 44 G HA3 0.385 4.345 3.960 -0.000 0.000 0.278 44 G C -0.236 174.692 174.900 0.047 0.000 1.212 44 G CA -0.719 44.399 45.100 0.029 0.000 0.939 44 G HN 0.322 nan 8.290 nan 0.000 0.513 45 L N 0.131 121.378 121.223 0.041 0.000 2.416 45 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 45 L C 0.500 177.443 176.870 0.122 0.000 1.161 45 L CA 0.182 55.072 54.840 0.082 0.000 0.845 45 L CB 0.869 42.957 42.059 0.048 0.000 1.119 45 L HN 0.551 nan 8.230 nan 0.000 0.464 46 E N 3.136 123.430 120.200 0.157 0.000 2.244 46 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 46 E C -1.431 175.316 176.600 0.244 0.000 0.884 46 E CA -0.823 55.683 56.400 0.177 0.000 0.777 46 E CB 1.168 30.936 29.700 0.113 0.000 1.197 46 E HN 0.478 nan 8.360 nan 0.000 0.416 47 W N 5.707 127.075 121.300 0.113 0.000 2.264 47 W HA 0.106 4.766 4.660 -0.000 0.000 0.331 47 W C -0.230 176.396 176.519 0.179 0.000 1.364 47 W CA 0.133 57.559 57.345 0.136 0.000 1.253 47 W CB 0.860 30.377 29.460 0.094 0.000 1.215 47 W HN 0.399 nan 8.180 nan 0.000 0.561 48 V N 4.872 124.496 119.914 -0.484 0.000 2.599 48 V HA 0.487 4.606 4.120 -0.000 0.000 0.237 48 V C 0.780 176.331 176.094 -0.906 0.000 1.081 48 V CA 1.008 63.068 62.300 -0.401 0.000 1.107 48 V CB -0.578 31.258 31.823 0.022 0.000 0.808 48 V HN 0.724 nan 8.190 nan 0.000 0.486 49 A N -0.288 121.921 122.820 -1.018 0.000 2.601 49 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 49 A C -2.216 175.257 177.584 -0.185 0.000 1.075 49 A CA -0.325 51.256 52.037 -0.760 0.000 0.671 49 A CB 1.783 20.556 19.000 -0.379 0.000 1.277 49 A HN 0.262 nan 8.150 nan 0.000 0.417 50 L N 0.894 122.187 121.223 0.117 0.000 2.422 50 L HA 0.932 5.272 4.340 -0.000 0.000 0.264 50 L C -0.916 176.004 176.870 0.083 0.000 0.984 50 L CA -0.364 54.576 54.840 0.166 0.000 0.819 50 L CB 1.658 43.944 42.059 0.377 0.000 1.330 50 L HN 0.976 nan 8.230 nan 0.000 0.410 51 I N 0.944 121.507 120.570 -0.013 0.000 3.767 51 I HA 0.429 4.599 4.170 -0.000 0.000 0.276 51 I C 0.083 176.181 176.117 -0.032 0.000 1.128 51 I CA -0.391 60.901 61.300 -0.013 0.000 1.212 51 I CB 1.751 39.756 38.000 0.008 0.000 1.369 51 I HN 0.864 nan 8.210 nan 0.000 0.459 52 D N -0.007 120.358 120.400 -0.060 0.000 2.120 52 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 52 D C 1.105 177.379 176.300 -0.044 0.000 0.972 52 D CA 1.488 55.438 54.000 -0.082 0.000 0.837 52 D CB -0.713 40.044 40.800 -0.071 0.000 0.989 52 D HN 0.626 nan 8.370 nan 0.000 0.469 53 D N -0.843 119.550 120.400 -0.011 0.000 2.347 53 D HA 0.159 4.799 4.640 -0.000 0.000 0.213 53 D C 1.732 178.039 176.300 0.011 0.000 0.985 53 D CA 0.799 54.803 54.000 0.008 0.000 0.879 53 D CB -0.339 40.466 40.800 0.008 0.000 0.919 53 D HN 0.405 nan 8.370 nan 0.000 0.526 54 G N 0.106 108.908 108.800 0.003 0.000 2.148 54 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 54 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 54 G C 0.967 175.872 174.900 0.008 0.000 0.981 54 G CA 0.649 45.760 45.100 0.018 0.000 0.670 54 G HN 0.228 nan 8.290 nan 0.000 0.528 55 M N -0.879 118.717 119.600 -0.006 0.000 2.486 55 M HA 0.231 4.711 4.480 -0.000 0.000 0.264 55 M C 1.350 177.620 176.300 -0.049 0.000 1.125 55 M CA 0.951 56.242 55.300 -0.016 0.000 1.144 55 M CB -0.128 32.467 32.600 -0.008 0.000 1.353 55 M HN 0.247 nan 8.290 nan 0.000 0.466 56 R N 1.065 121.521 120.500 -0.074 0.000 2.343 56 R HA 0.443 4.783 4.340 -0.000 0.000 0.320 56 R C -0.693 175.441 176.300 -0.278 0.000 0.956 56 R CA -0.202 55.782 56.100 -0.193 0.000 0.836 56 R CB 1.551 31.780 30.300 -0.117 0.000 1.151 56 R HN 0.049 nan 8.270 nan 0.000 0.450 57 K N 2.855 123.007 120.400 -0.413 0.000 2.324 57 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 57 K C -1.332 174.969 176.600 -0.499 0.000 0.932 57 K CA -0.737 55.359 56.287 -0.319 0.000 0.799 57 K CB 2.051 34.508 32.500 -0.071 0.000 1.154 57 K HN 0.387 nan 8.250 nan 0.000 0.425 58 Y N 0.644 120.917 120.300 -0.044 0.000 2.442 58 Y HA 0.367 4.917 4.550 -0.000 0.000 0.344 58 Y C -0.411 175.436 175.900 -0.089 0.000 0.976 58 Y CA -0.961 57.211 58.100 0.121 0.000 1.040 58 Y CB 1.783 40.436 38.460 0.323 0.000 1.228 58 Y HN 0.571 nan 8.280 nan 0.000 0.451 59 H N -0.683 118.564 119.070 0.295 0.000 2.690 59 H HA 0.503 5.059 4.556 -0.000 0.000 0.368 59 H C -0.450 174.966 175.328 0.146 0.000 1.150 59 H CA -1.179 54.897 56.048 0.046 0.000 1.174 59 H CB 1.769 31.550 29.762 0.032 0.000 1.684 59 H HN 0.637 nan 8.280 nan 0.000 0.538 60 S N 0.774 116.534 115.700 0.101 0.000 2.584 60 S HA -0.008 4.462 4.470 -0.000 0.000 0.270 60 S C 0.532 175.265 174.600 0.222 0.000 1.346 60 S CA -0.446 57.931 58.200 0.295 0.000 1.018 60 S CB 0.712 64.054 63.200 0.237 0.000 0.899 60 S HN 0.636 nan 8.310 nan 0.000 0.542 61 D N 1.378 121.905 120.400 0.210 0.000 2.219 61 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 61 D C 1.976 178.341 176.300 0.108 0.000 0.970 61 D CA 1.487 55.573 54.000 0.144 0.000 0.851 61 D CB -0.510 40.367 40.800 0.127 0.000 0.943 61 D HN 0.684 nan 8.370 nan 0.000 0.488 62 S N -0.184 115.584 115.700 0.113 0.000 2.481 62 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 62 S C 1.725 176.370 174.600 0.075 0.000 0.996 62 S CA 0.587 58.840 58.200 0.088 0.000 0.942 62 S CB 0.210 63.467 63.200 0.094 0.000 0.768 62 S HN 0.160 nan 8.310 nan 0.000 0.520 63 M N -0.330 119.318 119.600 0.080 0.000 2.393 63 M HA 0.198 4.678 4.480 -0.000 0.000 0.270 63 M C 1.001 177.320 176.300 0.032 0.000 1.127 63 M CA -0.476 54.861 55.300 0.062 0.000 1.104 63 M CB -1.199 31.444 32.600 0.072 0.000 1.523 63 M HN 0.549 nan 8.290 nan 0.000 0.546 64 W N 0.880 122.205 121.300 0.042 0.000 2.385 64 W HA 0.381 5.041 4.660 -0.000 0.000 0.336 64 W C 1.191 177.684 176.519 -0.044 0.000 1.351 64 W CA 0.363 57.696 57.345 -0.020 0.000 1.295 64 W CB -1.068 28.412 29.460 0.032 0.000 1.239 64 W HN 0.697 nan 8.180 nan 0.000 0.565 65 G N 0.524 109.265 108.800 -0.098 0.000 2.317 65 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.227 65 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.227 65 G C 1.291 176.150 174.900 -0.068 0.000 1.042 65 G CA 0.758 45.814 45.100 -0.073 0.000 0.623 65 G HN 0.785 nan 8.290 nan 0.000 0.509 66 R N 0.268 120.734 120.500 -0.057 0.000 2.087 66 R HA 0.545 4.885 4.340 -0.000 0.000 0.216 66 R C 1.371 177.628 176.300 -0.071 0.000 1.114 66 R CA 1.344 57.414 56.100 -0.050 0.000 1.002 66 R CB -0.082 30.205 30.300 -0.022 0.000 0.903 66 R HN 0.849 nan 8.270 nan 0.000 0.445 67 V N 0.849 120.719 119.914 -0.073 0.000 2.881 67 V HA 0.504 4.624 4.120 -0.000 0.000 0.316 67 V C -0.320 175.733 176.094 -0.069 0.000 1.070 67 V CA -0.599 61.658 62.300 -0.071 0.000 0.976 67 V CB 2.120 33.914 31.823 -0.049 0.000 1.038 67 V HN 0.010 nan 8.190 nan 0.000 0.446 68 T N 4.642 119.188 114.554 -0.013 0.000 2.879 68 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 68 T C -0.520 174.278 174.700 0.163 0.000 0.993 68 T CA 0.010 62.162 62.100 0.086 0.000 0.975 68 T CB 1.570 70.444 68.868 0.010 0.000 0.981 68 T HN 0.837 nan 8.240 nan 0.000 0.439 69 I N 3.275 124.030 120.570 0.308 0.000 2.428 69 I HA 0.646 4.816 4.170 -0.000 0.000 0.296 69 I C -0.169 176.086 176.117 0.231 0.000 0.985 69 I CA 0.091 61.546 61.300 0.258 0.000 1.260 69 I CB 0.785 38.904 38.000 0.198 0.000 1.389 69 I HN 0.888 nan 8.210 nan 0.000 0.484 70 S N 6.724 122.599 115.700 0.292 0.000 2.625 70 S HA 0.749 5.219 4.470 -0.000 0.000 0.271 70 S C -1.035 173.790 174.600 0.376 0.000 1.161 70 S CA -1.104 57.264 58.200 0.280 0.000 0.820 70 S CB 2.061 65.403 63.200 0.237 0.000 1.137 70 S HN 0.856 nan 8.310 nan 0.000 0.470 71 R N -0.324 120.380 120.500 0.339 0.000 2.680 71 R HA 0.699 5.039 4.340 -0.000 0.000 0.269 71 R C -2.400 174.109 176.300 0.348 0.000 1.026 71 R CA -0.670 55.641 56.100 0.351 0.000 0.889 71 R CB 1.526 31.993 30.300 0.279 0.000 1.241 71 R HN 0.569 nan 8.270 nan 0.000 0.463 72 D N 1.222 121.831 120.400 0.348 0.000 2.438 72 D HA 0.234 4.874 4.640 -0.000 0.000 0.257 72 D C -0.288 176.166 176.300 0.257 0.000 1.148 72 D CA -0.572 53.591 54.000 0.271 0.000 0.902 72 D CB 0.990 41.958 40.800 0.280 0.000 1.062 72 D HN 0.522 nan 8.370 nan 0.000 0.518 73 N N 0.818 119.687 118.700 0.281 0.000 2.519 73 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 73 N C 1.586 177.213 175.510 0.194 0.000 1.062 73 N CA 0.728 53.974 53.050 0.327 0.000 0.910 73 N CB 0.182 38.807 38.487 0.229 0.000 0.958 73 N HN 0.478 nan 8.380 nan 0.000 0.445 74 S N -0.533 115.233 115.700 0.109 0.000 2.478 74 S HA 0.135 4.605 4.470 -0.000 0.000 0.222 74 S C 1.361 175.975 174.600 0.024 0.000 1.008 74 S CA 0.340 58.572 58.200 0.054 0.000 0.928 74 S CB 0.232 63.456 63.200 0.040 0.000 0.781 74 S HN 0.107 nan 8.310 nan 0.000 0.518 75 K N 0.584 120.989 120.400 0.009 0.000 2.374 75 K HA 0.269 4.589 4.320 -0.000 0.000 0.202 75 K C -0.435 176.043 176.600 -0.203 0.000 1.040 75 K CA -0.123 56.131 56.287 -0.055 0.000 1.085 75 K CB 0.146 32.645 32.500 -0.002 0.000 0.873 75 K HN 0.181 nan 8.250 nan 0.000 0.539 76 N N 1.650 120.165 118.700 -0.308 0.000 2.721 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 76 N C -1.303 173.438 175.510 -1.281 0.000 1.072 76 N CA 1.250 53.777 53.050 -0.871 0.000 0.710 76 N CB -1.275 36.879 38.487 -0.556 0.000 0.993 76 N HN 0.137 nan 8.380 nan 0.000 0.547 77 T N -0.007 114.005 114.554 -0.903 0.000 2.863 77 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 77 T C -0.166 174.270 174.700 -0.440 0.000 1.009 77 T CA -0.667 61.027 62.100 -0.678 0.000 0.989 77 T CB 2.423 70.964 68.868 -0.545 0.000 1.004 77 T HN 0.138 nan 8.240 nan 0.000 0.455 78 L N 3.065 124.086 121.223 -0.336 0.000 2.334 78 L HA 0.714 5.054 4.340 -0.000 0.000 0.276 78 L C -1.728 175.075 176.870 -0.110 0.000 1.014 78 L CA -0.608 54.207 54.840 -0.042 0.000 0.815 78 L CB 0.785 42.838 42.059 -0.011 0.000 1.268 78 L HN 0.636 nan 8.230 nan 0.000 0.428 79 Y N 4.182 124.742 120.300 0.434 0.000 2.570 79 Y HA 0.735 5.285 4.550 -0.000 0.000 0.345 79 Y C -0.972 175.156 175.900 0.381 0.000 1.014 79 Y CA -0.945 57.387 58.100 0.387 0.000 1.063 79 Y CB 1.934 40.499 38.460 0.176 0.000 1.272 79 Y HN 0.484 nan 8.280 nan 0.000 0.477 80 L N 2.317 123.609 121.223 0.115 0.000 2.482 80 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 80 L C -1.271 175.449 176.870 -0.249 0.000 0.967 80 L CA -0.486 54.156 54.840 -0.329 0.000 0.851 80 L CB 1.789 43.107 42.059 -1.236 0.000 1.242 80 L HN 0.706 nan 8.230 nan 0.000 0.404 81 Q N 4.126 123.839 119.800 -0.145 0.000 2.293 81 Q HA 0.878 5.218 4.340 -0.000 0.000 0.261 81 Q C -1.929 173.979 176.000 -0.153 0.000 0.960 81 Q CA -0.116 55.606 55.803 -0.134 0.000 0.882 81 Q CB 1.555 30.244 28.738 -0.082 0.000 1.275 81 Q HN 0.722 nan 8.270 nan 0.000 0.445 82 L N 1.845 123.046 121.223 -0.037 0.000 2.556 82 L HA 0.804 5.144 4.340 -0.000 0.000 0.257 82 L C -1.063 175.797 176.870 -0.015 0.000 0.955 82 L CA -0.653 54.170 54.840 -0.029 0.000 0.850 82 L CB 2.133 44.173 42.059 -0.032 0.000 1.398 82 L HN 0.593 nan 8.230 nan 0.000 0.412 83 K N 0.520 120.919 120.400 -0.002 0.000 2.318 83 K HA 0.818 5.138 4.320 -0.000 0.000 0.249 83 K C 0.662 177.270 176.600 0.012 0.000 0.942 83 K CA 0.026 56.315 56.287 0.003 0.000 0.808 83 K CB 1.226 33.731 32.500 0.008 0.000 1.189 83 K HN 0.673 nan 8.250 nan 0.000 0.428 84 V N 0.791 120.707 119.914 0.004 0.000 2.546 84 V HA -0.223 3.897 4.120 -0.000 0.000 0.254 84 V C 1.707 177.815 176.094 0.024 0.000 1.076 84 V CA 2.914 65.218 62.300 0.007 0.000 1.087 84 V CB -0.678 31.138 31.823 -0.011 0.000 0.674 84 V HN 0.905 nan 8.190 nan 0.000 0.470 85 E N 0.353 120.569 120.200 0.028 0.000 2.481 85 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 85 E C 1.520 178.156 176.600 0.060 0.000 1.047 85 E CA 0.668 57.092 56.400 0.038 0.000 0.867 85 E CB -0.076 29.644 29.700 0.032 0.000 0.858 85 E HN 0.747 nan 8.360 nan 0.000 0.513 86 D N 0.471 120.914 120.400 0.073 0.000 2.363 86 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 86 D C -0.091 176.313 176.300 0.172 0.000 0.994 86 D CA 0.497 54.572 54.000 0.124 0.000 0.890 86 D CB -0.157 40.706 40.800 0.104 0.000 0.906 86 D HN 0.039 nan 8.370 nan 0.000 0.530 87 T N 1.481 116.106 114.554 0.118 0.000 2.792 87 T HA 0.379 4.729 4.350 -0.000 0.000 0.286 87 T C 0.259 175.019 174.700 0.101 0.000 0.970 87 T CA 0.149 62.321 62.100 0.120 0.000 1.187 87 T CB 0.547 69.469 68.868 0.090 0.000 0.915 87 T HN 0.153 nan 8.240 nan 0.000 0.529 88 A N 4.205 127.093 122.820 0.114 0.000 2.544 88 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 88 A C -1.020 176.553 177.584 -0.018 0.000 1.055 88 A CA -0.898 51.127 52.037 -0.021 0.000 0.651 88 A CB 1.043 19.898 19.000 -0.241 0.000 1.296 88 A HN 0.601 nan 8.150 nan 0.000 0.431 89 M N 1.019 120.544 119.600 -0.125 0.000 2.180 89 M HA 0.420 4.900 4.480 -0.000 0.000 0.358 89 M C -1.605 174.481 176.300 -0.357 0.000 1.233 89 M CA 0.253 55.444 55.300 -0.182 0.000 1.114 89 M CB 0.011 32.460 32.600 -0.252 0.000 1.594 89 M HN 0.565 nan 8.290 nan 0.000 0.467 90 F N 3.791 123.663 119.950 -0.131 0.000 2.388 90 F HA 0.420 4.947 4.527 -0.000 0.000 0.358 90 F C -0.539 175.326 175.800 0.108 0.000 1.122 90 F CA -0.266 57.772 58.000 0.063 0.000 1.056 90 F CB 0.733 39.752 39.000 0.031 0.000 1.155 90 F HN 0.353 nan 8.300 nan 0.000 0.461 91 F N 2.338 122.585 119.950 0.495 0.000 2.422 91 F HA 0.445 4.972 4.527 -0.000 0.000 0.333 91 F C 0.179 176.173 175.800 0.325 0.000 1.095 91 F CA -0.963 57.298 58.000 0.434 0.000 1.038 91 F CB 1.210 40.508 39.000 0.495 0.000 1.156 91 F HN 0.321 nan 8.300 nan 0.000 0.483 92 c N 3.657 122.395 118.600 0.230 0.000 2.273 92 c HA 0.902 5.472 4.570 -0.000 0.000 0.328 92 c C -0.216 173.741 174.090 -0.221 0.000 1.275 92 c CA -0.285 55.851 56.329 -0.322 0.000 1.704 92 c CB -1.281 40.973 42.510 -0.426 0.000 2.326 92 c HN 0.875 nan 8.230 nan 0.000 0.517 93 A N 6.245 128.826 122.820 -0.399 0.000 2.386 93 A HA 0.789 5.109 4.320 -0.000 0.000 0.311 93 A C -0.624 176.748 177.584 -0.353 0.000 1.068 93 A CA -0.666 50.994 52.037 -0.628 0.000 0.743 93 A CB 0.923 19.131 19.000 -1.319 0.000 1.258 93 A HN 0.953 nan 8.150 nan 0.000 0.429 94 R N 1.025 121.311 120.500 -0.357 0.000 2.357 94 R HA 0.362 4.702 4.340 -0.000 0.000 0.296 94 R C -0.509 175.707 176.300 -0.140 0.000 1.052 94 R CA -0.301 55.647 56.100 -0.253 0.000 0.988 94 R CB 0.747 30.764 30.300 -0.472 0.000 1.025 94 R HN 0.755 nan 8.270 nan 0.000 0.469 95 E N 3.114 123.310 120.200 -0.006 0.000 2.223 95 E HA 0.221 4.571 4.350 -0.000 0.000 0.282 95 E C -0.971 175.660 176.600 0.051 0.000 1.046 95 E CA -0.219 56.235 56.400 0.089 0.000 0.857 95 E CB 1.199 30.943 29.700 0.074 0.000 1.055 95 E HN 0.633 nan 8.360 nan 0.000 0.409 96 A N 3.673 126.507 122.820 0.024 0.000 2.498 96 A HA 0.550 4.870 4.320 -0.000 0.000 0.239 96 A C 0.560 178.207 177.584 0.105 0.000 1.068 96 A CA 0.649 52.713 52.037 0.046 0.000 0.766 96 A CB 0.152 19.157 19.000 0.009 0.000 1.003 96 A HN 0.735 nan 8.150 nan 0.000 0.497 97 G N -0.601 108.302 108.800 0.172 0.000 2.623 97 G HA2 0.812 4.772 3.960 -0.000 0.000 0.290 97 G HA3 0.812 4.772 3.960 -0.000 0.000 0.290 97 G C -0.380 174.520 174.900 -0.000 0.000 1.437 97 G CA 0.226 45.358 45.100 0.054 0.000 0.798 97 G HN 2.099 nan 8.290 nan 0.000 0.488 98 G N -1.091 107.668 108.800 -0.069 0.000 2.344 98 G HA2 0.543 4.503 3.960 -0.000 0.000 0.282 98 G HA3 0.543 4.503 3.960 -0.000 0.000 0.282 98 G C -2.717 172.148 174.900 -0.060 0.000 1.281 98 G CA 0.250 45.303 45.100 -0.078 0.000 0.877 98 G HN 0.645 nan 8.290 nan 0.000 0.494 99 P HA 0.155 nan 4.420 nan 0.000 0.259 99 P C 0.179 177.466 177.300 -0.022 0.000 1.480 99 P CA 0.199 63.279 63.100 -0.032 0.000 0.842 99 P CB -0.361 31.324 31.700 -0.025 0.000 1.513 100 M N 1.349 120.926 119.600 -0.038 0.000 2.135 100 M HA 0.086 4.566 4.480 -0.000 0.000 0.345 100 M C 1.035 177.329 176.300 -0.011 0.000 1.340 100 M CA -0.133 55.082 55.300 -0.142 0.000 1.162 100 M CB 0.726 33.070 32.600 -0.427 0.000 1.570 100 M HN -0.180 nan 8.290 nan 0.000 0.454 101 D N 1.533 121.885 120.400 -0.080 0.000 2.327 101 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 101 D C 0.107 176.398 176.300 -0.014 0.000 0.989 101 D CA 0.499 54.484 54.000 -0.026 0.000 0.873 101 D CB 0.298 41.053 40.800 -0.075 0.000 0.955 101 D HN 0.310 nan 8.370 nan 0.000 0.515 102 V N 0.267 120.101 119.914 -0.134 0.000 2.588 102 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 102 V C -1.350 174.686 176.094 -0.097 0.000 1.042 102 V CA -0.929 61.318 62.300 -0.089 0.000 0.877 102 V CB 1.805 33.466 31.823 -0.271 0.000 0.996 102 V HN 0.048 nan 8.190 nan 0.000 0.425 103 W N 1.636 122.908 121.300 -0.048 0.000 2.936 103 W HA 0.760 5.420 4.660 -0.000 0.000 0.338 103 W C 0.498 177.055 176.519 0.063 0.000 1.121 103 W CA -0.443 56.905 57.345 0.005 0.000 1.209 103 W CB 2.111 31.552 29.460 -0.032 0.000 1.420 103 W HN 0.794 nan 8.180 nan 0.000 0.516 104 G N 0.009 109.042 108.800 0.388 0.000 2.522 104 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 104 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 104 G C 0.507 175.669 174.900 0.437 0.000 1.210 104 G CA -0.102 45.187 45.100 0.315 0.000 0.960 104 G HN 0.570 nan 8.290 nan 0.000 0.497 105 K N -1.003 119.576 120.400 0.298 0.000 2.418 105 K HA 0.510 4.830 4.320 -0.000 0.000 0.195 105 K C 1.298 178.010 176.600 0.186 0.000 1.035 105 K CA 1.172 57.628 56.287 0.282 0.000 1.003 105 K CB -0.724 31.872 32.500 0.160 0.000 0.793 105 K HN 2.558 nan 8.250 nan 0.000 0.494 106 G N -1.490 107.351 108.800 0.068 0.000 2.692 106 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 106 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 106 G C -0.270 174.582 174.900 -0.081 0.000 1.243 106 G CA -0.130 44.800 45.100 -0.282 0.000 0.782 106 G HN 0.771 nan 8.290 nan 0.000 0.625 107 T N 0.062 114.606 114.554 -0.017 0.000 2.841 107 T HA 0.679 5.029 4.350 -0.000 0.000 0.285 107 T C 0.361 175.101 174.700 0.068 0.000 0.991 107 T CA 0.674 62.806 62.100 0.053 0.000 0.966 107 T CB 1.301 70.234 68.868 0.107 0.000 0.962 107 T HN 1.554 nan 8.240 nan 0.000 0.438 108 T N 3.761 118.346 114.554 0.051 0.000 2.806 108 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 108 T C -0.565 174.199 174.700 0.107 0.000 0.966 108 T CA -0.475 61.671 62.100 0.077 0.000 1.060 108 T CB 0.326 69.220 68.868 0.042 0.000 0.927 108 T HN 0.371 nan 8.240 nan 0.000 0.485 109 V N 6.046 126.060 119.914 0.167 0.000 2.357 109 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 109 V C 0.312 176.483 176.094 0.129 0.000 1.018 109 V CA -0.719 61.661 62.300 0.132 0.000 0.841 109 V CB 1.538 33.441 31.823 0.133 0.000 0.991 109 V HN 1.066 nan 8.190 nan 0.000 0.437 110 T N 4.693 119.310 114.554 0.105 0.000 2.770 110 T HA 0.426 4.776 4.350 -0.000 0.000 0.297 110 T C -0.167 174.593 174.700 0.101 0.000 0.997 110 T CA -0.373 61.798 62.100 0.119 0.000 0.949 110 T CB 1.159 70.115 68.868 0.146 0.000 0.941 110 T HN 0.335 nan 8.240 nan 0.000 0.457 111 V N 3.210 123.172 119.914 0.080 0.000 2.348 111 V HA 0.688 4.808 4.120 -0.000 0.000 0.270 111 V C 0.308 176.419 176.094 0.028 0.000 1.037 111 V CA -0.476 61.852 62.300 0.046 0.000 0.872 111 V CB 0.790 32.630 31.823 0.029 0.000 1.002 111 V HN 0.884 nan 8.190 nan 0.000 0.464 112 S N 2.692 118.400 115.700 0.013 0.000 2.543 112 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 112 S C 0.766 175.277 174.600 -0.148 0.000 1.148 112 S CA 0.067 58.225 58.200 -0.070 0.000 0.914 112 S CB 2.146 65.326 63.200 -0.033 0.000 1.096 112 S HN 0.854 nan 8.310 nan 0.000 0.471 113 S N 2.794 118.377 115.700 -0.194 0.000 2.501 113 S HA 0.354 4.824 4.470 -0.000 0.000 0.220 113 S C 1.015 175.443 174.600 -0.287 0.000 0.997 113 S CA 0.250 58.338 58.200 -0.186 0.000 0.919 113 S CB -0.303 62.816 63.200 -0.134 0.000 0.778 113 S HN 1.098 nan 8.310 nan 0.000 0.523 114 A N 1.734 124.245 122.820 -0.515 0.000 2.466 114 A HA 0.592 4.912 4.320 -0.000 0.000 0.238 114 A C 0.444 177.602 177.584 -0.709 0.000 1.074 114 A CA -0.126 51.486 52.037 -0.707 0.000 0.774 114 A CB 0.314 18.682 19.000 -1.052 0.000 1.015 114 A HN 0.364 nan 8.150 nan 0.000 0.498 115 S N -0.520 114.966 115.700 -0.357 0.000 2.726 115 S HA 0.600 5.070 4.470 -0.000 0.000 0.308 115 S C 0.110 174.770 174.600 0.099 0.000 1.115 115 S CA -0.347 57.806 58.200 -0.079 0.000 0.965 115 S CB 0.921 64.099 63.200 -0.036 0.000 1.145 115 S HN 0.846 nan 8.310 nan 0.000 0.532 116 T N 2.973 117.650 114.554 0.205 0.000 2.822 116 T HA 0.215 4.565 4.350 -0.000 0.000 0.288 116 T C -0.258 174.578 174.700 0.228 0.000 0.991 116 T CA 0.571 62.838 62.100 0.278 0.000 1.176 116 T CB -0.287 68.703 68.868 0.203 0.000 0.951 116 T HN 0.510 nan 8.240 nan 0.000 0.526 117 K N 2.280 122.864 120.400 0.308 0.000 2.482 117 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 117 K C 0.014 176.735 176.600 0.203 0.000 0.936 117 K CA -0.560 55.853 56.287 0.210 0.000 0.791 117 K CB 1.513 34.105 32.500 0.153 0.000 1.213 117 K HN 0.594 nan 8.250 nan 0.000 0.428 118 G N 3.790 112.669 108.800 0.132 0.000 2.476 118 G HA2 0.415 4.375 3.960 -0.000 0.000 0.269 118 G HA3 0.415 4.375 3.960 -0.000 0.000 0.269 118 G C -2.345 172.541 174.900 -0.025 0.000 1.195 118 G CA -1.272 43.862 45.100 0.057 0.000 0.843 118 G HN 0.566 nan 8.290 nan 0.000 0.545 119 P HA 0.261 nan 4.420 nan 0.000 0.276 119 P C -0.449 176.810 177.300 -0.068 0.000 1.252 119 P CA -0.429 62.653 63.100 -0.030 0.000 0.802 119 P CB 1.527 33.172 31.700 -0.092 0.000 1.035 120 S N -0.064 115.588 115.700 -0.079 0.000 2.437 120 S HA 0.398 4.868 4.470 -0.000 0.000 0.305 120 S C -0.369 173.969 174.600 -0.436 0.000 1.109 120 S CA -0.559 57.477 58.200 -0.274 0.000 1.099 120 S CB 0.324 63.418 63.200 -0.177 0.000 1.004 120 S HN 0.150 nan 8.310 nan 0.000 0.475 121 V N 5.468 125.036 119.914 -0.577 0.000 2.384 121 V HA 0.563 4.683 4.120 -0.000 0.000 0.287 121 V C -1.035 174.689 176.094 -0.618 0.000 1.020 121 V CA -0.547 61.493 62.300 -0.433 0.000 0.850 121 V CB 0.638 32.322 31.823 -0.232 0.000 0.987 121 V HN 0.730 nan 8.190 nan 0.000 0.436 122 F N 5.882 125.852 119.950 0.034 0.000 2.532 122 F HA 0.655 5.182 4.527 0.000 0.000 0.321 122 F C -2.228 173.606 175.800 0.057 0.000 1.089 122 F CA -2.828 55.197 58.000 0.041 0.000 0.926 122 F CB 2.154 41.178 39.000 0.040 0.000 1.168 122 F HN 0.283 nan 8.300 nan 0.000 0.459 123 P HA 0.259 nan 4.420 nan 0.000 0.279 123 P C -0.817 176.593 177.300 0.183 0.000 1.239 123 P CA -0.214 63.002 63.100 0.193 0.000 0.789 123 P CB 1.355 33.152 31.700 0.161 0.000 0.933 124 L N 2.307 123.638 121.223 0.181 0.000 2.417 124 L HA 0.386 4.725 4.340 -0.000 0.000 0.258 124 L C 0.936 177.874 176.870 0.114 0.000 1.088 124 L CA -0.857 54.063 54.840 0.134 0.000 0.975 124 L CB 0.236 42.376 42.059 0.135 0.000 1.341 124 L HN 0.391 nan 8.230 nan 0.000 0.431 125 A N 4.265 127.144 122.820 0.098 0.000 2.565 125 A HA 0.338 4.658 4.320 -0.000 0.000 0.237 125 A C -2.034 175.581 177.584 0.051 0.000 1.053 125 A CA -0.623 51.463 52.037 0.082 0.000 0.755 125 A CB -0.486 18.559 19.000 0.074 0.000 0.980 125 A HN 0.350 nan 8.150 nan 0.000 0.506 126 P HA 0.383 nan 4.420 nan 0.000 0.277 126 P C -0.260 177.052 177.300 0.020 0.000 1.240 126 P CA -0.025 63.082 63.100 0.013 0.000 0.798 126 P CB 1.322 33.018 31.700 -0.007 0.000 0.979 127 S N -0.665 115.040 115.700 0.009 0.000 2.757 127 S HA 0.297 4.767 4.470 -0.000 0.000 0.285 127 S C 1.201 175.804 174.600 0.004 0.000 1.196 127 S CA 0.105 58.311 58.200 0.011 0.000 0.856 127 S CB 0.244 63.452 63.200 0.012 0.000 1.212 127 S HN 0.402 nan 8.310 nan 0.000 0.516 128 S N 1.246 116.948 115.700 0.004 0.000 2.370 128 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 128 S C 1.482 176.080 174.600 -0.002 0.000 1.033 128 S CA 1.391 59.591 58.200 0.001 0.000 1.011 128 S CB -0.980 62.221 63.200 0.002 0.000 0.852 128 S HN 0.723 nan 8.310 nan 0.000 0.457 129 K N 1.990 122.389 120.400 -0.001 0.000 2.286 129 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 129 K C 1.358 177.954 176.600 -0.007 0.000 1.045 129 K CA 1.180 57.465 56.287 -0.003 0.000 0.935 129 K CB -0.251 32.248 32.500 -0.002 0.000 0.737 129 K HN 0.677 nan 8.250 nan 0.000 0.460 134 S N 1.570 117.257 115.700 -0.021 0.000 2.516 134 S HA 0.727 5.197 4.470 -0.000 0.000 0.268 134 S C 1.177 175.767 174.600 -0.017 0.000 1.251 134 S CA 0.286 58.476 58.200 -0.018 0.000 1.153 134 S CB 0.076 63.265 63.200 -0.019 0.000 1.009 134 S HN 1.725 nan 8.310 nan 0.000 0.479 135 G N 2.228 111.021 108.800 -0.012 0.000 2.601 135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.306 135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.306 135 G C 1.383 176.276 174.900 -0.011 0.000 1.172 135 G CA 0.627 45.721 45.100 -0.010 0.000 0.966 135 G HN 1.677 nan 8.290 nan 0.000 0.542 136 G N 0.360 109.153 108.800 -0.012 0.000 2.484 136 G HA2 0.380 4.340 3.960 -0.000 0.000 0.218 136 G HA3 0.380 4.340 3.960 -0.000 0.000 0.218 136 G C 1.015 175.904 174.900 -0.018 0.000 1.130 136 G CA 2.382 47.475 45.100 -0.011 0.000 0.784 136 G HN 1.844 nan 8.290 nan 0.000 0.543 137 T N -2.568 111.970 114.554 -0.027 0.000 2.940 137 T HA 0.753 5.103 4.350 -0.000 0.000 0.288 137 T C -0.598 174.072 174.700 -0.050 0.000 1.033 137 T CA -0.291 61.783 62.100 -0.043 0.000 1.033 137 T CB 2.451 71.289 68.868 -0.051 0.000 1.079 137 T HN 0.528 nan 8.240 nan 0.000 0.496 138 A N 0.937 123.712 122.820 -0.075 0.000 2.414 138 A HA 0.876 5.196 4.320 -0.000 0.000 0.306 138 A C -0.208 177.302 177.584 -0.124 0.000 1.054 138 A CA -0.893 51.096 52.037 -0.081 0.000 0.724 138 A CB 1.291 20.249 19.000 -0.071 0.000 1.267 138 A HN 1.470 nan 8.150 nan 0.000 0.418 139 A N 1.458 124.219 122.820 -0.099 0.000 2.301 139 A HA 0.771 5.091 4.320 -0.000 0.000 0.312 139 A C -0.452 177.065 177.584 -0.111 0.000 1.182 139 A CA -0.311 51.657 52.037 -0.114 0.000 0.826 139 A CB 0.054 19.019 19.000 -0.059 0.000 1.134 139 A HN 1.973 nan 8.150 nan 0.000 0.501 140 L N 0.011 121.132 121.223 -0.170 0.000 2.424 140 L HA 1.055 5.395 4.340 -0.000 0.000 0.258 140 L C -0.051 176.759 176.870 -0.100 0.000 0.995 140 L CA -0.147 54.627 54.840 -0.109 0.000 0.821 140 L CB 1.652 43.642 42.059 -0.115 0.000 1.383 140 L HN 0.994 nan 8.230 nan 0.000 0.410 141 G N -0.829 108.047 108.800 0.128 0.000 2.782 141 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 141 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 141 G C -1.921 173.274 174.900 0.491 0.000 1.315 141 G CA -0.606 44.708 45.100 0.357 0.000 0.791 141 G HN 0.780 nan 8.290 nan 0.000 0.519 142 c N -0.256 118.610 118.600 0.443 0.000 2.481 142 c HA 0.623 5.193 4.570 -0.000 0.000 0.324 142 c C -0.536 173.676 174.090 0.204 0.000 1.170 142 c CA -0.569 55.907 56.329 0.246 0.000 1.361 142 c CB 0.494 43.045 42.510 0.069 0.000 1.977 142 c HN 0.732 nan 8.230 nan 0.000 0.459 143 L N 5.298 126.636 121.223 0.192 0.000 2.260 143 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 143 L C -0.415 176.558 176.870 0.172 0.000 1.057 143 L CA 0.337 55.299 54.840 0.203 0.000 0.811 143 L CB 0.984 43.193 42.059 0.250 0.000 1.184 143 L HN 0.511 nan 8.230 nan 0.000 0.429 144 V N 6.191 126.201 119.914 0.160 0.000 2.240 144 V HA 0.364 4.484 4.120 -0.000 0.000 0.265 144 V C 0.417 176.659 176.094 0.246 0.000 1.073 144 V CA -0.642 61.739 62.300 0.134 0.000 0.857 144 V CB 0.180 32.052 31.823 0.081 0.000 1.114 144 V HN 0.678 nan 8.190 nan 0.000 0.469 145 K N 2.191 122.716 120.400 0.209 0.000 2.098 145 K HA 0.290 4.610 4.320 -0.000 0.000 0.261 145 K C -0.188 176.521 176.600 0.182 0.000 0.987 145 K CA -0.603 55.815 56.287 0.218 0.000 0.916 145 K CB 0.768 33.450 32.500 0.303 0.000 1.039 145 K HN 0.639 nan 8.250 nan 0.000 0.455 146 D N 2.140 122.601 120.400 0.102 0.000 3.003 146 D HA -0.235 4.405 4.640 -0.000 0.000 0.223 146 D C -0.800 175.553 176.300 0.089 0.000 1.204 146 D CA 1.204 55.233 54.000 0.048 0.000 0.828 146 D CB -1.212 39.623 40.800 0.058 0.000 0.918 146 D HN 0.410 nan 8.370 nan 0.000 0.401 147 Y N -1.306 119.023 120.300 0.048 0.000 2.598 147 Y HA 0.811 5.361 4.550 -0.000 0.000 0.340 147 Y C -1.009 175.023 175.900 0.219 0.000 1.038 147 Y CA -1.798 56.289 58.100 -0.021 0.000 1.100 147 Y CB 1.539 39.805 38.460 -0.322 0.000 1.281 147 Y HN -0.013 nan 8.280 nan 0.000 0.488 148 F N 2.699 122.827 119.950 0.297 0.000 2.654 148 F HA 0.560 5.087 4.527 -0.000 0.000 0.314 148 F C -2.847 173.244 175.800 0.485 0.000 1.116 148 F CA -1.952 56.259 58.000 0.351 0.000 1.017 148 F CB 2.289 41.361 39.000 0.120 0.000 1.285 148 F HN 0.452 nan 8.300 nan 0.000 0.448 149 P HA 0.143 nan 4.420 nan 0.000 0.302 149 P C 0.296 177.703 177.300 0.179 0.000 1.307 149 P CA 0.127 63.037 63.100 -0.318 0.000 0.754 149 P CB 0.863 32.397 31.700 -0.276 0.000 1.298 150 E N -0.251 119.937 120.200 -0.019 0.000 2.086 150 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 150 E C -1.022 175.596 176.600 0.030 0.000 1.012 150 E CA 1.588 57.873 56.400 -0.192 0.000 0.812 150 E CB -1.948 27.479 29.700 -0.455 0.000 0.743 150 E HN 0.452 nan 8.360 nan 0.000 0.453 151 P HA 0.078 nan 4.420 nan 0.000 0.273 151 P C -0.748 176.531 177.300 -0.034 0.000 1.319 151 P CA 0.233 63.311 63.100 -0.036 0.000 0.885 151 P CB 0.799 32.458 31.700 -0.069 0.000 1.015 152 V N 4.011 123.856 119.914 -0.116 0.000 2.495 152 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 152 V C 0.465 176.475 176.094 -0.140 0.000 1.031 152 V CA -0.285 61.877 62.300 -0.229 0.000 0.871 152 V CB 2.163 33.589 31.823 -0.661 0.000 0.988 152 V HN 0.604 nan 8.190 nan 0.000 0.432 153 T N 4.444 118.926 114.554 -0.121 0.000 2.807 153 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 153 T C -1.121 173.516 174.700 -0.105 0.000 0.993 153 T CA -0.453 61.592 62.100 -0.092 0.000 0.970 153 T CB 1.420 70.243 68.868 -0.076 0.000 0.950 153 T HN 0.379 nan 8.240 nan 0.000 0.441 154 V N 4.568 124.430 119.914 -0.086 0.000 2.531 154 V HA 0.769 4.889 4.120 -0.000 0.000 0.301 154 V C 0.251 176.291 176.094 -0.089 0.000 1.034 154 V CA -0.744 61.481 62.300 -0.124 0.000 0.865 154 V CB 1.424 33.186 31.823 -0.102 0.000 0.995 154 V HN 1.162 nan 8.190 nan 0.000 0.424 164 G N 1.534 110.371 108.800 0.063 0.000 2.218 164 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 164 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 164 G C 1.070 176.014 174.900 0.073 0.000 0.994 164 G CA 0.341 45.479 45.100 0.064 0.000 0.637 164 G HN 1.087 nan 8.290 nan 0.000 0.505 165 A N -0.441 122.426 122.820 0.078 0.000 2.070 165 A HA 0.497 4.817 4.320 -0.000 0.000 0.220 165 A C 1.167 178.808 177.584 0.095 0.000 1.159 165 A CA 1.313 53.395 52.037 0.074 0.000 0.656 165 A CB -0.039 19.001 19.000 0.066 0.000 0.800 165 A HN 0.845 nan 8.150 nan 0.000 0.453 166 L N -0.080 121.225 121.223 0.138 0.000 2.325 166 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 166 L C 1.037 177.984 176.870 0.128 0.000 1.004 166 L CA 0.176 55.098 54.840 0.138 0.000 0.823 166 L CB 2.081 44.254 42.059 0.190 0.000 1.236 166 L HN 0.384 nan 8.230 nan 0.000 0.415 167 T N -3.590 111.007 114.554 0.072 0.000 3.010 167 T HA 0.070 4.420 4.350 -0.000 0.000 0.253 167 T C 0.529 175.240 174.700 0.018 0.000 0.939 167 T CA -0.002 62.131 62.100 0.055 0.000 0.910 167 T CB 0.251 69.146 68.868 0.045 0.000 1.226 167 T HN 0.415 nan 8.240 nan 0.000 0.508 168 S N 1.442 117.145 115.700 0.005 0.000 2.430 168 S HA 0.560 5.030 4.470 -0.000 0.000 0.282 168 S C 1.449 176.019 174.600 -0.050 0.000 1.186 168 S CA -0.007 58.184 58.200 -0.016 0.000 1.060 168 S CB 0.308 63.502 63.200 -0.009 0.000 0.966 168 S HN 1.385 nan 8.310 nan 0.000 0.501 169 G N 1.703 110.470 108.800 -0.056 0.000 2.176 169 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 169 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 169 G C 0.084 174.921 174.900 -0.106 0.000 0.986 169 G CA -0.101 44.947 45.100 -0.086 0.000 0.643 169 G HN 0.811 nan 8.290 nan 0.000 0.522 173 T N 6.122 120.346 114.554 -0.551 0.000 2.756 173 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 173 T C -0.240 174.211 174.700 -0.416 0.000 0.985 173 T CA -0.390 61.567 62.100 -0.239 0.000 0.955 173 T CB -0.135 68.684 68.868 -0.082 0.000 0.930 173 T HN 0.229 nan 8.240 nan 0.000 0.451 174 F N 4.682 124.608 119.950 -0.040 0.000 2.410 174 F HA 0.351 4.878 4.527 -0.000 0.000 0.334 174 F C -1.303 174.519 175.800 0.037 0.000 1.134 174 F CA -2.038 56.001 58.000 0.065 0.000 1.227 174 F CB 0.206 39.300 39.000 0.156 0.000 1.194 174 F HN 0.341 nan 8.300 nan 0.000 0.571 175 P HA 0.166 nan 4.420 nan 0.000 0.269 175 P C -0.978 176.412 177.300 0.150 0.000 1.215 175 P CA -0.382 62.800 63.100 0.137 0.000 0.780 175 P CB 0.568 32.338 31.700 0.118 0.000 0.898 176 A N 2.229 125.103 122.820 0.089 0.000 2.386 176 A HA 0.346 4.666 4.320 -0.000 0.000 0.248 176 A C -0.160 177.489 177.584 0.109 0.000 1.082 176 A CA -0.382 51.710 52.037 0.091 0.000 0.789 176 A CB 0.265 19.258 19.000 -0.013 0.000 1.025 176 A HN 0.443 nan 8.150 nan 0.000 0.490 177 V N 2.924 122.924 119.914 0.143 0.000 2.513 177 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 177 V C -0.754 175.465 176.094 0.209 0.000 1.035 177 V CA -0.750 61.637 62.300 0.146 0.000 0.889 177 V CB 1.457 33.334 31.823 0.090 0.000 0.988 177 V HN 0.877 nan 8.190 nan 0.000 0.440 178 L N 6.753 128.093 121.223 0.195 0.000 2.264 178 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 178 L C 0.092 176.967 176.870 0.008 0.000 1.044 178 L CA 0.512 55.400 54.840 0.080 0.000 0.807 178 L CB 1.286 43.392 42.059 0.078 0.000 1.192 178 L HN 0.748 nan 8.230 nan 0.000 0.425 179 Q N 2.588 122.361 119.800 -0.044 0.000 2.205 179 Q HA 0.284 4.624 4.340 -0.000 0.000 0.249 179 Q C 1.118 177.094 176.000 -0.042 0.000 0.948 179 Q CA -0.513 55.272 55.803 -0.030 0.000 0.895 179 Q CB 1.531 30.252 28.738 -0.029 0.000 1.249 179 Q HN 0.755 nan 8.270 nan 0.000 0.458 180 S N 0.655 116.340 115.700 -0.025 0.000 2.428 180 S HA -0.175 4.295 4.470 -0.000 0.000 0.240 180 S C 0.869 175.444 174.600 -0.042 0.000 1.036 180 S CA 1.369 59.553 58.200 -0.026 0.000 1.009 180 S CB -0.265 62.925 63.200 -0.017 0.000 0.803 180 S HN 0.747 nan 8.310 nan 0.000 0.486 184 L N 0.563 121.674 121.223 -0.186 0.000 2.332 184 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 184 L C -0.348 176.344 176.870 -0.297 0.000 1.016 184 L CA -1.529 53.212 54.840 -0.164 0.000 0.809 184 L CB 1.334 43.342 42.059 -0.085 0.000 1.280 184 L HN 0.097 nan 8.230 nan 0.000 0.447 185 Y N -0.435 119.694 120.300 -0.285 0.000 2.387 185 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 185 Y C 0.183 175.696 175.900 -0.645 0.000 1.133 185 Y CA -0.477 57.297 58.100 -0.544 0.000 1.152 185 Y CB 2.001 39.943 38.460 -0.863 0.000 1.215 185 Y HN 0.422 nan 8.280 nan 0.000 0.466 186 S N 3.279 118.914 115.700 -0.108 0.000 2.548 186 S HA 0.745 5.215 4.470 -0.000 0.000 0.286 186 S C -1.492 173.202 174.600 0.158 0.000 1.098 186 S CA -0.791 57.439 58.200 0.050 0.000 0.930 186 S CB 1.922 65.163 63.200 0.070 0.000 1.070 186 S HN 0.607 nan 8.310 nan 0.000 0.480 187 L N 0.867 122.241 121.223 0.251 0.000 2.568 187 L HA 0.833 5.173 4.340 -0.000 0.000 0.257 187 L C -1.483 175.514 176.870 0.212 0.000 1.024 187 L CA -0.236 54.750 54.840 0.243 0.000 0.854 187 L CB 2.070 44.321 42.059 0.320 0.000 1.460 187 L HN 0.667 nan 8.230 nan 0.000 0.409 188 S N 0.938 116.775 115.700 0.230 0.000 2.548 188 S HA 0.695 5.165 4.470 -0.000 0.000 0.286 188 S C -1.343 173.489 174.600 0.387 0.000 1.098 188 S CA -0.552 57.797 58.200 0.248 0.000 0.930 188 S CB 1.852 65.130 63.200 0.131 0.000 1.070 188 S HN 0.636 nan 8.310 nan 0.000 0.480 189 S N 1.769 117.700 115.700 0.384 0.000 2.594 189 S HA 0.740 5.210 4.470 -0.000 0.000 0.296 189 S C -0.803 174.104 174.600 0.512 0.000 1.124 189 S CA -0.604 57.867 58.200 0.452 0.000 1.011 189 S CB 0.498 63.959 63.200 0.435 0.000 1.016 189 S HN 0.762 nan 8.310 nan 0.000 0.485 190 V N 2.429 122.564 119.914 0.368 0.000 2.864 190 V HA 0.990 5.110 4.120 -0.000 0.000 0.314 190 V C -0.502 175.471 176.094 -0.201 0.000 1.073 190 V CA -0.748 61.623 62.300 0.119 0.000 0.956 190 V CB 1.482 33.420 31.823 0.191 0.000 1.023 190 V HN 0.685 nan 8.190 nan 0.000 0.435 191 V N 2.366 121.982 119.914 -0.496 0.000 2.841 191 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 191 V C -0.057 175.791 176.094 -0.411 0.000 1.090 191 V CA 0.318 62.270 62.300 -0.581 0.000 0.930 191 V CB 2.802 34.001 31.823 -1.040 0.000 1.014 191 V HN 1.332 nan 8.190 nan 0.000 0.425 192 T N 3.618 117.998 114.554 -0.291 0.000 2.749 192 T HA 0.747 5.097 4.350 -0.000 0.000 0.287 192 T C -0.437 174.121 174.700 -0.236 0.000 0.970 192 T CA -0.411 61.556 62.100 -0.221 0.000 0.980 192 T CB 1.100 69.887 68.868 -0.135 0.000 0.924 192 T HN 1.226 nan 8.240 nan 0.000 0.456 193 V N -0.196 119.563 119.914 -0.259 0.000 3.074 193 V HA 0.877 4.997 4.120 -0.000 0.000 0.314 193 V C -2.937 173.090 176.094 -0.112 0.000 1.117 193 V CA -3.294 58.865 62.300 -0.235 0.000 1.014 193 V CB 1.841 33.354 31.823 -0.516 0.000 1.057 193 V HN 0.680 nan 8.190 nan 0.000 0.438 194 P HA 0.268 nan 4.420 nan 0.000 0.276 194 P C 0.611 177.917 177.300 0.009 0.000 1.230 194 P CA 0.093 63.190 63.100 -0.005 0.000 0.776 194 P CB 1.411 33.125 31.700 0.022 0.000 0.888 195 S N 1.801 117.501 115.700 -0.000 0.000 2.419 195 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 195 S C 1.833 176.450 174.600 0.029 0.000 1.019 195 S CA 1.772 59.977 58.200 0.009 0.000 0.982 195 S CB -0.747 62.453 63.200 0.001 0.000 0.789 195 S HN 0.611 nan 8.310 nan 0.000 0.490 196 S N 2.325 118.043 115.700 0.031 0.000 2.382 196 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 196 S C 2.172 176.804 174.600 0.053 0.000 1.027 196 S CA 1.180 59.401 58.200 0.035 0.000 0.991 196 S CB -0.677 62.540 63.200 0.028 0.000 0.823 196 S HN 0.744 nan 8.310 nan 0.000 0.469 197 S N 1.391 117.140 115.700 0.083 0.000 2.423 197 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 197 S C 0.588 175.278 174.600 0.150 0.000 1.014 197 S CA 0.026 58.300 58.200 0.124 0.000 0.965 197 S CB -0.752 62.576 63.200 0.213 0.000 0.785 197 S HN 0.216 nan 8.310 nan 0.000 0.495 198 L N 2.848 124.159 121.223 0.147 0.000 2.562 198 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 198 L C 1.539 178.459 176.870 0.084 0.000 1.167 198 L CA 1.443 56.364 54.840 0.135 0.000 0.917 198 L CB -0.221 41.889 42.059 0.085 0.000 1.187 198 L HN 0.553 nan 8.230 nan 0.000 0.482 199 G N 1.638 110.484 108.800 0.077 0.000 2.307 199 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.210 199 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.210 199 G C 0.786 175.703 174.900 0.029 0.000 1.005 199 G CA 0.691 45.819 45.100 0.046 0.000 0.634 199 G HN 0.675 nan 8.290 nan 0.000 0.496 200 T N -3.146 111.423 114.554 0.025 0.000 3.151 200 T HA 0.444 4.794 4.350 -0.000 0.000 0.239 200 T C 1.133 175.808 174.700 -0.042 0.000 0.979 200 T CA 1.153 63.252 62.100 -0.001 0.000 1.194 200 T CB 0.260 69.132 68.868 0.006 0.000 0.982 200 T HN 0.309 nan 8.240 nan 0.000 0.428 206 Y N 2.191 122.564 120.300 0.122 0.000 2.341 206 Y HA 0.790 5.340 4.550 -0.000 0.000 0.338 206 Y C 0.113 176.161 175.900 0.246 0.000 0.965 206 Y CA -1.383 56.845 58.100 0.214 0.000 1.108 206 Y CB 1.704 40.297 38.460 0.223 0.000 1.180 206 Y HN 0.726 nan 8.280 nan 0.000 0.458 207 I N 3.736 124.521 120.570 0.359 0.000 2.499 207 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 207 I C -0.728 175.317 176.117 -0.119 0.000 1.048 207 I CA -0.793 60.577 61.300 0.116 0.000 1.062 207 I CB 1.408 39.429 38.000 0.034 0.000 1.238 207 I HN 0.712 nan 8.210 nan 0.000 0.426 208 c N 2.990 121.270 118.600 -0.534 0.000 2.350 208 c HA 0.616 5.186 4.570 -0.000 0.000 0.348 208 c C -0.201 173.574 174.090 -0.526 0.000 1.260 208 c CA -0.763 54.921 56.329 -1.075 0.000 1.966 208 c CB -0.312 41.237 42.510 -1.602 0.000 2.380 208 c HN 0.824 nan 8.230 nan 0.000 0.535 209 N N 2.318 120.745 118.700 -0.456 0.000 2.558 209 N HA 0.509 5.249 4.740 -0.000 0.000 0.242 209 N C -0.879 174.483 175.510 -0.246 0.000 0.979 209 N CA -0.453 52.442 53.050 -0.259 0.000 0.931 209 N CB 1.576 39.964 38.487 -0.164 0.000 1.122 209 N HN 0.646 nan 8.380 nan 0.000 0.508 210 V N 1.974 121.760 119.914 -0.214 0.000 2.439 210 V HA 0.365 4.485 4.120 -0.000 0.000 0.282 210 V C -0.039 175.977 176.094 -0.129 0.000 1.039 210 V CA -0.649 61.544 62.300 -0.180 0.000 0.913 210 V CB 1.136 32.850 31.823 -0.182 0.000 0.983 210 V HN 0.675 nan 8.190 nan 0.000 0.460 211 N N 2.544 121.177 118.700 -0.113 0.000 2.399 211 N HA 0.266 5.006 4.740 -0.000 0.000 0.284 211 N C -1.096 174.384 175.510 -0.050 0.000 1.025 211 N CA -0.427 52.577 53.050 -0.076 0.000 0.885 211 N CB 1.367 39.809 38.487 -0.075 0.000 1.339 211 N HN 0.884 nan 8.380 nan 0.000 0.487 212 H N 3.197 122.179 119.070 -0.147 0.000 2.530 212 H HA 0.180 4.736 4.556 -0.000 0.000 0.246 212 H C 1.054 176.331 175.328 -0.085 0.000 1.346 212 H CA -0.013 55.944 56.048 -0.153 0.000 1.424 212 H CB 0.475 30.134 29.762 -0.170 0.000 1.445 212 H HN 0.709 nan 8.280 nan 0.000 0.511 213 K N 3.375 123.641 120.400 -0.223 0.000 2.127 213 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 213 K C -1.052 175.390 176.600 -0.263 0.000 1.047 213 K CA 1.491 57.661 56.287 -0.194 0.000 0.927 213 K CB -1.681 30.735 32.500 -0.139 0.000 0.716 213 K HN 0.490 nan 8.250 nan 0.000 0.450 214 P HA -0.141 nan 4.420 nan 0.000 0.219 214 P C 1.308 178.485 177.300 -0.205 0.000 1.146 214 P CA 1.882 64.783 63.100 -0.332 0.000 0.808 214 P CB 0.144 31.615 31.700 -0.382 0.000 0.779 215 S N -2.767 112.805 115.700 -0.214 0.000 2.539 215 S HA 0.088 4.558 4.470 -0.000 0.000 0.221 215 S C 0.581 175.194 174.600 0.022 0.000 0.987 215 S CA -0.372 57.851 58.200 0.038 0.000 0.929 215 S CB -0.943 62.418 63.200 0.268 0.000 0.832 215 S HN 0.048 nan 8.310 nan 0.000 0.492 216 N N 1.082 119.760 118.700 -0.037 0.000 2.735 216 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 216 N C -1.022 174.487 175.510 -0.002 0.000 1.083 216 N CA 1.263 54.297 53.050 -0.027 0.000 0.703 216 N CB -2.351 36.124 38.487 -0.021 0.000 1.005 216 N HN 0.510 nan 8.380 nan 0.000 0.550 217 T N 0.515 115.084 114.554 0.024 0.000 2.795 217 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 217 T C 0.738 175.438 174.700 -0.001 0.000 0.980 217 T CA -0.202 61.914 62.100 0.027 0.000 1.012 217 T CB 1.981 70.890 68.868 0.067 0.000 0.936 217 T HN 0.478 nan 8.240 nan 0.000 0.457 218 K N 1.771 122.156 120.400 -0.025 0.000 2.426 218 K HA 0.736 5.056 4.320 -0.000 0.000 0.254 218 K C -0.990 175.573 176.600 -0.060 0.000 0.936 218 K CA -0.805 55.454 56.287 -0.048 0.000 0.801 218 K CB 1.444 33.916 32.500 -0.047 0.000 1.139 218 K HN 0.565 nan 8.250 nan 0.000 0.424 219 V N 2.932 122.795 119.914 -0.085 0.000 2.444 219 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 219 V C -1.260 174.763 176.094 -0.119 0.000 1.022 219 V CA -1.053 61.188 62.300 -0.099 0.000 0.850 219 V CB 1.731 33.484 31.823 -0.117 0.000 0.992 219 V HN 0.901 nan 8.190 nan 0.000 0.426 220 D N 3.825 124.164 120.400 -0.101 0.000 2.441 220 D HA 0.446 5.086 4.640 -0.000 0.000 0.231 220 D C -0.300 175.945 176.300 -0.091 0.000 1.073 220 D CA -0.434 53.502 54.000 -0.107 0.000 0.850 220 D CB 1.850 42.603 40.800 -0.077 0.000 1.062 220 D HN 0.403 nan 8.370 nan 0.000 0.524 221 K N 1.933 122.264 120.400 -0.115 0.000 2.274 221 K HA 0.336 4.656 4.320 -0.000 0.000 0.262 221 K C -0.134 176.450 176.600 -0.027 0.000 0.961 221 K CA -0.769 55.476 56.287 -0.071 0.000 0.833 221 K CB 1.422 33.871 32.500 -0.085 0.000 1.102 221 K HN 0.129 nan 8.250 nan 0.000 0.436 226 E N 4.597 124.888 120.200 0.153 0.000 2.277 226 E HA 0.783 5.133 4.350 -0.000 0.000 0.266 226 E C -2.755 173.907 176.600 0.104 0.000 0.901 226 E CA -2.208 54.272 56.400 0.132 0.000 0.782 226 E CB 2.426 32.186 29.700 0.100 0.000 1.228 226 E HN 0.410 nan 8.360 nan 0.000 0.424 227 P HA 0.218 nan 4.420 nan 0.000 0.268 227 P C -0.744 176.589 177.300 0.055 0.000 1.205 227 P CA -0.014 63.126 63.100 0.066 0.000 0.771 227 P CB 0.358 32.093 31.700 0.059 0.000 0.858 232 S N 0.000 115.716 115.700 0.026 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.212 58.200 0.020 0.000 1.107 232 S CB 0.000 63.212 63.200 0.019 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517