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 3bz1_1_V DATA FIRST_RESID 27 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.570 177.584 -0.023 0.000 1.274 27 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 27 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 28 E N 0.319 120.499 120.200 -0.033 0.000 2.433 28 E HA 0.571 4.921 4.350 0.000 0.000 0.278 28 E C -0.962 175.600 176.600 -0.064 0.000 0.976 28 E CA -1.213 55.163 56.400 -0.039 0.000 0.793 28 E CB 1.401 31.083 29.700 -0.030 0.000 1.311 28 E HN 0.622 nan 8.360 nan 0.000 0.460 29 L N 2.419 123.595 121.223 -0.079 0.000 2.382 29 L HA 0.155 4.495 4.340 0.000 0.000 0.259 29 L C -0.145 176.657 176.870 -0.114 0.000 1.291 29 L CA 0.312 55.072 54.840 -0.133 0.000 1.176 29 L CB -0.626 41.328 42.059 -0.175 0.000 1.373 29 L HN 0.656 nan 8.230 nan 0.000 0.426 30 T N 1.126 115.622 114.554 -0.097 0.000 2.860 30 T HA 0.295 4.645 4.350 0.000 0.000 0.299 30 T C -1.484 173.164 174.700 -0.088 0.000 1.045 30 T CA -1.209 60.846 62.100 -0.076 0.000 1.071 30 T CB 0.638 69.469 68.868 -0.062 0.000 0.985 30 T HN 0.429 nan 8.240 nan 0.000 0.537 31 P HA -0.074 nan 4.420 nan 0.000 0.228 31 P C 1.081 178.341 177.300 -0.067 0.000 1.151 31 P CA 0.852 63.913 63.100 -0.064 0.000 0.770 31 P CB 0.202 31.876 31.700 -0.044 0.000 0.786 32 E N 0.742 120.902 120.200 -0.066 0.000 2.106 32 E HA -0.098 4.252 4.350 0.000 0.000 0.192 32 E C 1.754 178.306 176.600 -0.080 0.000 0.984 32 E CA 1.095 57.457 56.400 -0.063 0.000 0.806 32 E CB -1.084 28.583 29.700 -0.055 0.000 0.750 32 E HN -0.011 nan 8.360 nan 0.000 0.458 33 V N 0.480 120.331 119.914 -0.104 0.000 2.788 33 V HA -0.031 4.089 4.120 0.000 0.000 0.251 33 V C 1.838 177.837 176.094 -0.158 0.000 1.068 33 V CA 0.971 63.190 62.300 -0.134 0.000 1.090 33 V CB -0.266 31.458 31.823 -0.164 0.000 0.710 33 V HN 0.282 nan 8.190 nan 0.000 0.467 34 L N 0.249 121.384 121.223 -0.147 0.000 2.645 34 L HA 0.117 4.457 4.340 0.000 0.000 0.234 34 L C 0.366 177.182 176.870 -0.090 0.000 1.165 34 L CA 0.218 54.974 54.840 -0.140 0.000 0.944 34 L CB -0.466 41.515 42.059 -0.131 0.000 1.149 34 L HN 0.237 nan 8.230 nan 0.000 0.446 35 T N 1.124 115.629 114.554 -0.082 0.000 2.832 35 T HA 0.428 4.778 4.350 0.000 0.000 0.313 35 T C -0.014 174.650 174.700 -0.061 0.000 1.035 35 T CA -0.411 61.653 62.100 -0.060 0.000 0.950 35 T CB 0.969 69.807 68.868 -0.051 0.000 0.984 35 T HN 0.035 nan 8.240 nan 0.000 0.486 36 V N 0.879 120.760 119.914 -0.054 0.000 2.769 36 V HA 0.757 4.877 4.120 0.000 0.000 0.312 36 V C -2.755 173.318 176.094 -0.035 0.000 1.061 36 V CA -3.412 58.857 62.300 -0.052 0.000 0.931 36 V CB 1.758 33.545 31.823 -0.061 0.000 1.010 36 V HN 0.422 nan 8.190 nan 0.000 0.433 37 P HA -0.005 nan 4.420 nan 0.000 0.260 37 P C 0.354 177.646 177.300 -0.014 0.000 1.185 37 P CA 0.182 63.269 63.100 -0.021 0.000 0.763 37 P CB 1.281 32.969 31.700 -0.020 0.000 0.776 38 L N 4.346 125.563 121.223 -0.010 0.000 2.068 38 L HA 0.001 4.341 4.340 0.000 0.000 0.204 38 L C 0.768 177.638 176.870 0.000 0.000 1.076 38 L CA 1.892 56.730 54.840 -0.003 0.000 0.753 38 L CB -0.523 41.534 42.059 -0.003 0.000 0.910 38 L HN 0.489 nan 8.230 nan 0.000 0.439 39 N N -3.935 114.764 118.700 -0.002 0.000 3.102 39 N HA 0.233 4.973 4.740 0.000 0.000 0.299 39 N C 0.300 175.809 175.510 -0.002 0.000 1.482 39 N CA -0.090 52.960 53.050 0.000 0.000 0.785 39 N CB 0.685 39.172 38.487 0.001 0.000 1.680 39 N HN -0.206 nan 8.380 nan 0.000 0.594 40 S N -1.335 114.364 115.700 -0.002 0.000 2.402 40 S HA -0.047 4.423 4.470 0.000 0.000 0.229 40 S C 1.318 175.915 174.600 -0.005 0.000 1.021 40 S CA 1.485 59.683 58.200 -0.004 0.000 0.974 40 S CB -0.759 62.439 63.200 -0.004 0.000 0.800 40 S HN 0.769 nan 8.310 nan 0.000 0.484 41 E N 0.674 120.871 120.200 -0.004 0.000 2.330 41 E HA 0.432 4.782 4.350 0.000 0.000 0.210 41 E C 1.237 177.833 176.600 -0.006 0.000 1.256 41 E CA 0.535 56.932 56.400 -0.005 0.000 1.346 41 E CB -1.787 27.910 29.700 -0.004 0.000 1.308 41 E HN 0.573 nan 8.360 nan 0.000 0.441 42 G N 0.524 109.320 108.800 -0.007 0.000 2.412 42 G HA2 -0.418 3.542 3.960 0.000 0.000 0.252 42 G HA3 -0.418 3.542 3.960 0.000 0.000 0.252 42 G C 0.879 175.774 174.900 -0.009 0.000 1.038 42 G CA 0.734 45.829 45.100 -0.009 0.000 0.628 42 G HN 0.815 nan 8.290 nan 0.000 0.531 43 K N 2.139 122.534 120.400 -0.008 0.000 2.524 43 K HA 0.350 4.670 4.320 0.000 0.000 0.279 43 K C 0.952 177.547 176.600 -0.009 0.000 0.993 43 K CA 0.985 57.267 56.287 -0.008 0.000 1.030 43 K CB 0.089 32.586 32.500 -0.005 0.000 0.891 43 K HN 0.528 nan 8.250 nan 0.000 0.488 44 T N 1.487 116.035 114.554 -0.011 0.000 2.940 44 T HA 0.613 4.963 4.350 0.000 0.000 0.288 44 T C -0.192 174.500 174.700 -0.012 0.000 1.045 44 T CA -1.036 61.055 62.100 -0.014 0.000 1.018 44 T CB 1.164 70.020 68.868 -0.020 0.000 1.151 44 T HN 0.629 nan 8.240 nan 0.000 0.529 45 I N -0.137 120.424 120.570 -0.014 0.000 2.828 45 I HA 0.595 4.765 4.170 0.000 0.000 0.302 45 I C -1.351 174.756 176.117 -0.017 0.000 1.101 45 I CA -0.716 60.577 61.300 -0.011 0.000 1.031 45 I CB 2.478 40.475 38.000 -0.005 0.000 1.231 45 I HN 0.772 nan 8.210 nan 0.000 0.427 46 T N 6.913 121.458 114.554 -0.015 0.000 2.815 46 T HA 0.494 4.844 4.350 0.000 0.000 0.289 46 T C -0.126 174.566 174.700 -0.013 0.000 1.000 46 T CA -0.361 61.726 62.100 -0.021 0.000 0.958 46 T CB 0.896 69.750 68.868 -0.023 0.000 0.944 46 T HN 0.326 nan 8.240 nan 0.000 0.442 47 L N 2.753 123.968 121.223 -0.014 0.000 2.475 47 L HA 0.593 4.933 4.340 0.000 0.000 0.253 47 L C 1.214 178.086 176.870 0.003 0.000 1.198 47 L CA -0.721 54.123 54.840 0.006 0.000 0.814 47 L CB 0.399 42.472 42.059 0.024 0.000 1.134 47 L HN 0.630 nan 8.230 nan 0.000 0.478 48 T N -4.023 110.547 114.554 0.027 0.000 2.908 48 T HA 0.207 4.557 4.350 0.000 0.000 0.290 48 T C 0.558 175.294 174.700 0.060 0.000 1.034 48 T CA -0.799 61.316 62.100 0.025 0.000 1.010 48 T CB 1.706 70.588 68.868 0.022 0.000 1.068 48 T HN 0.715 nan 8.240 nan 0.000 0.481 49 E N 0.425 120.655 120.200 0.051 0.000 2.284 49 E HA -0.222 4.128 4.350 0.000 0.000 0.200 49 E C 1.545 178.221 176.600 0.126 0.000 1.008 49 E CA 1.100 57.560 56.400 0.100 0.000 0.829 49 E CB 0.076 29.813 29.700 0.062 0.000 0.744 49 E HN 0.435 nan 8.360 nan 0.000 0.491 50 K N 0.114 120.560 120.400 0.077 0.000 2.044 50 K HA -0.080 4.240 4.320 0.000 0.000 0.204 50 K C 2.168 178.801 176.600 0.055 0.000 1.049 50 K CA 1.038 57.357 56.287 0.054 0.000 0.945 50 K CB -0.183 32.336 32.500 0.031 0.000 0.724 50 K HN 0.294 nan 8.250 nan 0.000 0.440 51 Q N -0.475 119.367 119.800 0.070 0.000 2.050 51 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 51 Q C 2.022 178.080 176.000 0.096 0.000 0.980 51 Q CA 1.576 57.420 55.803 0.068 0.000 0.840 51 Q CB -0.400 28.380 28.738 0.070 0.000 0.898 51 Q HN 0.250 nan 8.270 nan 0.000 0.424 52 Y N 1.815 122.120 120.300 0.008 0.000 1.979 52 Y HA -0.326 4.224 4.550 -0.000 0.000 0.262 52 Y C 1.967 177.878 175.900 0.019 0.000 1.142 52 Y CA 1.802 59.914 58.100 0.020 0.000 1.096 52 Y CB -0.751 37.713 38.460 0.006 0.000 0.958 52 Y HN 0.019 nan 8.280 nan 0.000 0.484 53 L N -0.058 121.070 121.223 -0.158 0.000 2.051 53 L HA -0.291 4.049 4.340 0.000 0.000 0.214 53 L C 2.522 179.278 176.870 -0.189 0.000 1.076 53 L CA 1.993 56.688 54.840 -0.240 0.000 0.758 53 L CB -0.786 41.236 42.059 -0.061 0.000 0.890 53 L HN 0.291 nan 8.230 nan 0.000 0.433 54 E N 0.487 120.631 120.200 -0.093 0.000 2.077 54 E HA -0.153 4.197 4.350 0.000 0.000 0.193 54 E C 2.072 178.623 176.600 -0.082 0.000 0.989 54 E CA 1.502 57.863 56.400 -0.066 0.000 0.800 54 E CB -0.437 29.249 29.700 -0.023 0.000 0.746 54 E HN 0.369 nan 8.360 nan 0.000 0.452 55 G N 0.664 109.410 108.800 -0.090 0.000 2.433 55 G HA2 -0.345 3.615 3.960 0.000 0.000 0.216 55 G HA3 -0.345 3.615 3.960 0.000 0.000 0.216 55 G C 1.610 176.364 174.900 -0.245 0.000 1.186 55 G CA 0.989 46.042 45.100 -0.079 0.000 0.779 55 G HN 0.346 nan 8.290 nan 0.000 0.543 56 K N 0.194 120.293 120.400 -0.502 0.000 2.127 56 K HA -0.185 4.135 4.320 0.000 0.000 0.208 56 K C 2.507 178.949 176.600 -0.264 0.000 1.047 56 K CA 1.657 57.529 56.287 -0.690 0.000 0.927 56 K CB -0.162 31.974 32.500 -0.607 0.000 0.716 56 K HN 0.293 nan 8.250 nan 0.000 0.450 57 R N 0.313 120.718 120.500 -0.160 0.000 2.073 57 R HA -0.053 4.287 4.340 0.000 0.000 0.229 57 R C 2.274 178.585 176.300 0.019 0.000 1.120 57 R CA 1.195 57.262 56.100 -0.056 0.000 0.967 57 R CB -0.143 30.122 30.300 -0.059 0.000 0.862 57 R HN 0.213 nan 8.270 nan 0.000 0.436 58 L N -0.172 121.065 121.223 0.023 0.000 2.093 58 L HA -0.141 4.199 4.340 0.000 0.000 0.208 58 L C 2.280 179.241 176.870 0.150 0.000 1.085 58 L CA 0.922 55.831 54.840 0.115 0.000 0.755 58 L CB -0.432 41.683 42.059 0.094 0.000 0.904 58 L HN 0.194 nan 8.230 nan 0.000 0.435 59 F N 0.754 120.674 119.950 -0.050 0.000 2.216 59 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 59 F C 2.529 178.345 175.800 0.027 0.000 1.085 59 F CA 1.562 59.552 58.000 -0.017 0.000 1.326 59 F CB -0.096 38.824 39.000 -0.133 0.000 1.027 59 F HN 0.075 nan 8.300 nan 0.000 0.497 60 Q N -1.523 118.311 119.800 0.057 0.000 2.096 60 Q HA -0.212 4.128 4.340 0.000 0.000 0.197 60 Q C 2.044 178.038 176.000 -0.011 0.000 0.964 60 Q CA 1.559 57.370 55.803 0.013 0.000 0.838 60 Q CB -0.569 28.209 28.738 0.067 0.000 0.906 60 Q HN 0.598 nan 8.270 nan 0.000 0.444 61 Y N 0.185 120.446 120.300 -0.065 0.000 2.207 61 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 61 Y C 1.418 177.278 175.900 -0.066 0.000 1.156 61 Y CA 1.616 59.686 58.100 -0.051 0.000 1.182 61 Y CB 0.031 38.474 38.460 -0.029 0.000 0.979 61 Y HN 0.038 nan 8.280 nan 0.000 0.521 62 A N -3.032 119.634 122.820 -0.256 0.000 2.603 62 A HA 0.335 4.655 4.320 0.000 0.000 0.277 62 A C 1.043 178.455 177.584 -0.287 0.000 1.158 62 A CA 0.295 52.126 52.037 -0.343 0.000 0.962 62 A CB -0.683 18.189 19.000 -0.214 0.000 1.189 62 A HN 0.466 nan 8.150 nan 0.000 0.552 63 C N -2.602 116.455 119.300 -0.406 0.000 2.794 63 C HA 0.477 4.937 4.460 0.000 0.000 0.443 63 C C 2.708 177.431 174.990 -0.446 0.000 1.484 63 C CA 0.476 59.181 59.018 -0.521 0.000 2.501 63 C CB -0.357 26.670 27.740 -1.190 0.000 2.715 63 C HN 0.590 nan 8.230 nan 0.000 0.570 64 A N 1.901 124.415 122.820 -0.509 0.000 1.969 64 A HA -0.349 3.971 4.320 0.000 0.000 0.223 64 A C 2.278 179.790 177.584 -0.120 0.000 1.218 64 A CA 3.045 54.976 52.037 -0.176 0.000 0.667 64 A CB -1.389 17.581 19.000 -0.050 0.000 0.826 64 A HN 0.774 nan 8.150 nan 0.000 0.472 65 S N -2.064 113.546 115.700 -0.150 0.000 2.399 65 S HA -0.309 4.161 4.470 0.000 0.000 0.235 65 S C 1.852 176.372 174.600 -0.133 0.000 1.063 65 S CA 2.329 60.454 58.200 -0.125 0.000 1.070 65 S CB -0.849 62.265 63.200 -0.142 0.000 0.904 65 S HN 1.062 nan 8.310 nan 0.000 0.456 66 C N -0.636 118.550 119.300 -0.189 0.000 3.449 66 C HA 0.478 4.938 4.460 0.000 0.000 0.404 66 C C 1.394 176.177 174.990 -0.345 0.000 1.383 66 C CA -0.183 58.673 59.018 -0.269 0.000 1.936 66 C CB -0.662 26.861 27.740 -0.360 0.000 2.738 66 C HN 0.714 nan 8.230 nan 0.000 0.663 67 H N 0.255 119.269 119.070 -0.093 0.000 2.487 67 H HA 0.215 4.771 4.556 0.000 0.000 0.290 67 H C 0.662 176.043 175.328 0.088 0.000 1.081 67 H CA 0.289 56.334 56.048 -0.004 0.000 1.116 67 H CB 0.137 29.948 29.762 0.083 0.000 1.560 67 H HN 0.245 nan 8.280 nan 0.000 0.548 68 V N 1.242 121.230 119.914 0.124 0.000 2.625 68 V HA 0.046 4.166 4.120 0.000 0.000 0.305 68 V C 1.218 177.392 176.094 0.134 0.000 1.055 68 V CA 1.605 64.010 62.300 0.175 0.000 1.209 68 V CB -0.251 31.630 31.823 0.097 0.000 0.877 68 V HN 0.838 nan 8.190 nan 0.000 0.489 69 G N 4.295 113.201 108.800 0.176 0.000 2.225 69 G HA2 -0.028 3.932 3.960 0.000 0.000 0.267 69 G HA3 -0.028 3.932 3.960 0.000 0.000 0.267 69 G C 1.417 175.980 174.900 -0.562 0.000 1.024 69 G CA 0.803 45.910 45.100 0.012 0.000 0.784 69 G HN 2.633 nan 8.290 nan 0.000 0.507 70 G N -1.320 106.846 108.800 -1.057 0.000 2.184 70 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 70 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 70 G C 0.813 175.387 174.900 -0.543 0.000 0.975 70 G CA 1.195 45.407 45.100 -1.480 0.000 0.642 70 G HN 2.121 nan 8.290 nan 0.000 0.536 71 I N -2.946 117.484 120.570 -0.234 0.000 3.842 71 I HA 0.879 5.049 4.170 0.000 0.000 0.273 71 I C 0.127 176.254 176.117 0.016 0.000 1.348 71 I CA -0.572 60.671 61.300 -0.094 0.000 0.948 71 I CB 1.601 39.559 38.000 -0.071 0.000 1.534 71 I HN -0.050 nan 8.210 nan 0.000 0.656 72 T N 0.786 115.311 114.554 -0.048 0.000 3.176 72 T HA 0.284 4.634 4.350 0.000 0.000 0.337 72 T C 0.333 174.943 174.700 -0.149 0.000 0.957 72 T CA -0.616 61.388 62.100 -0.159 0.000 1.092 72 T CB 1.135 69.968 68.868 -0.059 0.000 1.018 72 T HN 0.550 nan 8.240 nan 0.000 0.473 73 K N 1.167 121.466 120.400 -0.168 0.000 2.074 73 K HA -0.119 4.201 4.320 0.000 0.000 0.209 73 K C 1.988 178.527 176.600 -0.101 0.000 1.048 73 K CA 1.736 57.955 56.287 -0.113 0.000 0.926 73 K CB -0.170 32.268 32.500 -0.104 0.000 0.713 73 K HN 0.635 nan 8.250 nan 0.000 0.444 74 T N -1.134 113.345 114.554 -0.126 0.000 3.366 74 T HA 0.089 4.439 4.350 0.000 0.000 0.249 74 T C 0.109 174.773 174.700 -0.060 0.000 1.028 74 T CA -0.313 61.736 62.100 -0.085 0.000 0.938 74 T CB -0.205 68.610 68.868 -0.087 0.000 1.046 74 T HN 0.061 nan 8.240 nan 0.000 0.587 75 N N 0.686 119.350 118.700 -0.060 0.000 4.071 75 N HA 0.078 4.818 4.740 0.000 0.000 0.118 75 N C -3.100 172.384 175.510 -0.043 0.000 1.203 75 N CA -0.629 52.399 53.050 -0.037 0.000 1.834 75 N CB 0.411 38.891 38.487 -0.013 0.000 1.645 75 N HN -0.003 nan 8.380 nan 0.000 0.757 76 P HA 0.019 nan 4.420 nan 0.000 0.229 76 P C 0.934 178.202 177.300 -0.053 0.000 1.150 76 P CA 0.907 63.976 63.100 -0.052 0.000 0.765 76 P CB 0.375 32.045 31.700 -0.050 0.000 0.783 77 S N -1.177 114.490 115.700 -0.055 0.000 2.461 77 S HA 0.061 4.531 4.470 0.000 0.000 0.228 77 S C 0.725 175.258 174.600 -0.112 0.000 1.005 77 S CA 0.578 58.733 58.200 -0.074 0.000 0.942 77 S CB -0.302 62.856 63.200 -0.070 0.000 0.776 77 S HN 0.125 nan 8.310 nan 0.000 0.514 78 L N 2.768 123.934 121.223 -0.096 0.000 2.319 78 L HA 0.450 4.790 4.340 0.000 0.000 0.281 78 L C -0.693 176.151 176.870 -0.043 0.000 1.005 78 L CA -0.792 53.974 54.840 -0.123 0.000 0.828 78 L CB 1.580 43.572 42.059 -0.112 0.000 1.227 78 L HN 0.095 nan 8.230 nan 0.000 0.415 79 D N 2.418 122.783 120.400 -0.059 0.000 2.569 79 D HA 0.396 5.036 4.640 0.000 0.000 0.266 79 D C 0.383 176.661 176.300 -0.036 0.000 1.164 79 D CA -0.701 53.270 54.000 -0.049 0.000 1.071 79 D CB 1.096 41.840 40.800 -0.094 0.000 1.183 79 D HN 0.295 nan 8.370 nan 0.000 0.613 80 L N -1.065 120.109 121.223 -0.080 0.000 2.653 80 L HA 0.259 4.599 4.340 0.000 0.000 0.231 80 L C 0.717 177.701 176.870 0.190 0.000 1.153 80 L CA -0.441 54.418 54.840 0.032 0.000 0.933 80 L CB -0.378 41.732 42.059 0.084 0.000 1.175 80 L HN 0.097 nan 8.230 nan 0.000 0.473 81 R N 0.227 120.783 120.500 0.094 0.000 2.583 81 R HA -0.030 4.310 4.340 0.000 0.000 0.274 81 R C 1.341 177.726 176.300 0.142 0.000 0.998 81 R CA 0.112 56.316 56.100 0.173 0.000 1.081 81 R CB 0.560 30.906 30.300 0.077 0.000 0.940 81 R HN 0.071 nan 8.270 nan 0.000 0.413 82 T N 2.634 117.263 114.554 0.126 0.000 2.699 82 T HA -0.189 4.161 4.350 0.000 0.000 0.268 82 T C 1.218 175.952 174.700 0.058 0.000 1.036 82 T CA 1.764 63.903 62.100 0.064 0.000 1.147 82 T CB -0.059 68.820 68.868 0.017 0.000 0.862 82 T HN 0.591 nan 8.240 nan 0.000 0.446 83 E N 0.972 121.206 120.200 0.057 0.000 2.077 83 E HA -0.082 4.268 4.350 0.000 0.000 0.193 83 E C 2.483 179.137 176.600 0.089 0.000 0.989 83 E CA 1.384 57.818 56.400 0.057 0.000 0.800 83 E CB -0.904 28.823 29.700 0.047 0.000 0.746 83 E HN 0.385 nan 8.360 nan 0.000 0.452 84 T N 1.062 115.676 114.554 0.101 0.000 2.720 84 T HA -0.115 4.235 4.350 0.000 0.000 0.268 84 T C 1.794 176.637 174.700 0.239 0.000 1.037 84 T CA 1.019 63.212 62.100 0.156 0.000 1.144 84 T CB -0.290 68.625 68.868 0.078 0.000 0.864 84 T HN 0.073 nan 8.240 nan 0.000 0.444 85 L N 0.507 121.818 121.223 0.146 0.000 2.275 85 L HA 0.005 4.345 4.340 0.000 0.000 0.215 85 L C 2.857 179.765 176.870 0.064 0.000 1.119 85 L CA 0.674 55.581 54.840 0.112 0.000 0.790 85 L CB -0.521 41.571 42.059 0.056 0.000 0.919 85 L HN 0.246 nan 8.230 nan 0.000 0.443 86 A N -0.182 122.674 122.820 0.060 0.000 1.897 86 A HA -0.085 4.235 4.320 0.000 0.000 0.215 86 A C 1.885 179.470 177.584 0.000 0.000 1.181 86 A CA 1.134 53.186 52.037 0.025 0.000 0.620 86 A CB -0.364 18.652 19.000 0.027 0.000 0.821 86 A HN 0.296 nan 8.150 nan 0.000 0.443 87 L N -0.039 121.202 121.223 0.031 0.000 2.599 87 L HA 0.274 4.614 4.340 0.000 0.000 0.230 87 L C 1.453 178.148 176.870 -0.293 0.000 1.141 87 L CA 0.507 55.331 54.840 -0.027 0.000 0.877 87 L CB -0.998 41.117 42.059 0.093 0.000 1.009 87 L HN 0.356 nan 8.230 nan 0.000 0.447 88 A N -0.748 121.871 122.820 -0.335 0.000 2.325 88 A HA 0.527 4.847 4.320 0.000 0.000 0.260 88 A C 0.217 177.548 177.584 -0.422 0.000 1.133 88 A CA 0.112 51.723 52.037 -0.710 0.000 0.801 88 A CB 0.037 18.926 19.000 -0.185 0.000 1.092 88 A HN 0.258 nan 8.150 nan 0.000 0.504 89 T N 2.247 116.597 114.554 -0.340 0.000 3.170 89 T HA 0.500 4.850 4.350 0.000 0.000 0.315 89 T C -2.817 171.837 174.700 -0.076 0.000 0.967 89 T CA -0.644 61.353 62.100 -0.172 0.000 1.024 89 T CB 1.510 70.277 68.868 -0.169 0.000 1.018 89 T HN 0.614 nan 8.240 nan 0.000 0.449 90 P HA 0.314 nan 4.420 nan 0.000 0.274 90 P C -2.872 174.407 177.300 -0.035 0.000 1.260 90 P CA -1.688 61.391 63.100 -0.036 0.000 0.793 90 P CB -0.531 31.161 31.700 -0.012 0.000 1.048 91 P HA 0.174 nan 4.420 nan 0.000 0.263 91 P C 0.143 177.446 177.300 0.005 0.000 1.195 91 P CA 0.435 63.521 63.100 -0.023 0.000 0.762 91 P CB 0.094 31.784 31.700 -0.017 0.000 0.799 92 R N 1.887 122.394 120.500 0.011 0.000 2.652 92 R HA 0.107 4.447 4.340 0.000 0.000 0.372 92 R C 0.032 176.337 176.300 0.009 0.000 1.104 92 R CA 0.071 56.185 56.100 0.024 0.000 1.072 92 R CB -0.245 30.071 30.300 0.027 0.000 1.367 92 R HN 0.428 nan 8.270 nan 0.000 0.577 93 D N -0.205 120.199 120.400 0.008 0.000 2.894 93 D HA 0.069 4.709 4.640 0.000 0.000 0.248 93 D C -0.813 175.485 176.300 -0.004 0.000 1.291 93 D CA -0.420 53.582 54.000 0.004 0.000 0.840 93 D CB -0.392 40.413 40.800 0.008 0.000 1.044 93 D HN 0.199 nan 8.370 nan 0.000 0.484 94 N N -1.382 117.318 118.700 -0.000 0.000 2.859 94 N HA 0.135 4.875 4.740 0.000 0.000 0.250 94 N C 0.602 176.116 175.510 0.007 0.000 1.341 94 N CA -0.845 52.204 53.050 -0.002 0.000 0.881 94 N CB 0.499 38.985 38.487 -0.001 0.000 1.516 94 N HN -0.279 nan 8.380 nan 0.000 0.503 95 I N 0.116 120.690 120.570 0.006 0.000 2.113 95 I HA -0.259 3.911 4.170 0.000 0.000 0.242 95 I C 1.905 178.037 176.117 0.025 0.000 1.064 95 I CA 1.655 62.965 61.300 0.017 0.000 1.320 95 I CB -1.153 36.856 38.000 0.015 0.000 1.028 95 I HN 0.675 nan 8.210 nan 0.000 0.406 96 E N 0.910 121.123 120.200 0.021 0.000 2.070 96 E HA -0.191 4.159 4.350 0.000 0.000 0.197 96 E C 2.255 178.876 176.600 0.035 0.000 1.004 96 E CA 1.528 57.943 56.400 0.025 0.000 0.805 96 E CB -0.773 28.938 29.700 0.017 0.000 0.744 96 E HN 0.583 nan 8.360 nan 0.000 0.451 97 G N 1.612 110.432 108.800 0.034 0.000 2.552 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 97 G C 1.777 176.724 174.900 0.079 0.000 1.240 97 G CA 1.114 46.245 45.100 0.050 0.000 0.796 97 G HN 0.214 nan 8.290 nan 0.000 0.568 98 L N 0.204 121.461 121.223 0.056 0.000 2.051 98 L HA -0.191 4.149 4.340 0.000 0.000 0.214 98 L C 3.035 179.969 176.870 0.107 0.000 1.076 98 L CA 0.826 55.701 54.840 0.058 0.000 0.758 98 L CB -0.732 41.342 42.059 0.024 0.000 0.890 98 L HN 0.122 nan 8.230 nan 0.000 0.433 99 V N 0.184 120.147 119.914 0.082 0.000 2.261 99 V HA -0.350 3.770 4.120 0.000 0.000 0.246 99 V C 2.284 178.429 176.094 0.085 0.000 1.047 99 V CA 2.254 64.602 62.300 0.079 0.000 1.015 99 V CB -0.560 31.297 31.823 0.056 0.000 0.642 99 V HN 0.559 nan 8.190 nan 0.000 0.446 100 D N -1.054 119.392 120.400 0.077 0.000 2.106 100 D HA -0.301 4.339 4.640 0.000 0.000 0.191 100 D C 2.056 178.395 176.300 0.065 0.000 0.997 100 D CA 1.866 55.900 54.000 0.056 0.000 0.834 100 D CB -0.325 40.501 40.800 0.044 0.000 0.956 100 D HN 0.479 nan 8.370 nan 0.000 0.448 101 Y N 0.614 120.900 120.300 -0.025 0.000 2.114 101 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 101 Y C 2.167 178.022 175.900 -0.075 0.000 1.165 101 Y CA 1.890 59.955 58.100 -0.058 0.000 1.148 101 Y CB -0.344 38.081 38.460 -0.059 0.000 0.972 101 Y HN 0.084 nan 8.280 nan 0.000 0.504 102 M N -0.466 119.266 119.600 0.221 0.000 2.632 102 M HA -0.164 4.316 4.480 0.000 0.000 0.256 102 M C 1.566 177.906 176.300 0.067 0.000 1.080 102 M CA 1.382 56.771 55.300 0.148 0.000 1.084 102 M CB -0.070 32.613 32.600 0.138 0.000 1.439 102 M HN 0.203 nan 8.290 nan 0.000 0.509 103 K N -0.248 120.170 120.400 0.030 0.000 2.306 103 K HA 0.109 4.429 4.320 0.000 0.000 0.200 103 K C 0.304 176.885 176.600 -0.031 0.000 1.083 103 K CA 0.462 56.757 56.287 0.012 0.000 0.959 103 K CB 0.360 32.871 32.500 0.019 0.000 0.994 103 K HN 0.108 nan 8.250 nan 0.000 0.492 104 N N 1.540 120.188 118.700 -0.087 0.000 2.675 104 N HA 0.151 4.891 4.740 0.000 0.000 0.254 104 N C -2.954 172.380 175.510 -0.294 0.000 1.224 104 N CA -1.827 51.144 53.050 -0.132 0.000 0.777 104 N CB 1.273 39.711 38.487 -0.081 0.000 1.256 104 N HN -0.134 nan 8.380 nan 0.000 0.531 105 P HA 0.172 nan 4.420 nan 0.000 0.271 105 P C -0.519 176.443 177.300 -0.564 0.000 1.216 105 P CA 0.079 62.618 63.100 -0.935 0.000 0.776 105 P CB 1.233 32.416 31.700 -0.861 0.000 0.881 106 T N -1.545 112.654 114.554 -0.593 0.000 2.838 106 T HA 0.573 4.923 4.350 0.000 0.000 0.292 106 T C 0.106 174.791 174.700 -0.026 0.000 1.113 106 T CA -0.638 61.342 62.100 -0.201 0.000 1.008 106 T CB 0.893 69.687 68.868 -0.122 0.000 1.259 106 T HN 0.494 nan 8.240 nan 0.000 0.520 107 T N -0.683 113.898 114.554 0.045 0.000 2.816 107 T HA 0.274 4.624 4.350 0.000 0.000 0.282 107 T C 0.800 175.615 174.700 0.193 0.000 0.993 107 T CA -0.564 61.615 62.100 0.131 0.000 0.994 107 T CB 0.219 69.148 68.868 0.101 0.000 1.025 107 T HN 0.560 nan 8.240 nan 0.000 0.529 108 Y N 1.565 121.915 120.300 0.084 0.000 2.365 108 Y HA -0.150 4.400 4.550 0.000 0.000 0.287 108 Y C 1.877 177.810 175.900 0.055 0.000 1.162 108 Y CA 2.167 60.313 58.100 0.077 0.000 1.260 108 Y CB -0.489 38.009 38.460 0.063 0.000 0.976 108 Y HN 0.878 nan 8.280 nan 0.000 0.548 109 D N -2.944 117.504 120.400 0.080 0.000 2.349 109 D HA 0.158 4.798 4.640 0.000 0.000 0.214 109 D C 1.873 178.166 176.300 -0.012 0.000 1.063 109 D CA 0.720 54.719 54.000 -0.002 0.000 0.847 109 D CB -0.460 40.361 40.800 0.034 0.000 0.933 109 D HN 0.246 nan 8.370 nan 0.000 0.513 110 G N 0.654 109.459 108.800 0.009 0.000 2.189 110 G HA2 -0.402 3.558 3.960 0.000 0.000 0.267 110 G HA3 -0.402 3.558 3.960 0.000 0.000 0.267 110 G C 0.675 175.572 174.900 -0.005 0.000 0.975 110 G CA 0.409 45.506 45.100 -0.005 0.000 0.644 110 G HN 0.468 nan 8.290 nan 0.000 0.537 111 E N -0.013 120.191 120.200 0.008 0.000 2.382 111 E HA 0.189 4.539 4.350 0.000 0.000 0.190 111 E C 0.659 177.263 176.600 0.008 0.000 1.125 111 E CA 0.418 56.822 56.400 0.007 0.000 0.929 111 E CB 0.112 29.820 29.700 0.013 0.000 1.053 111 E HN 0.632 nan 8.360 nan 0.000 0.475 112 Q N 0.768 120.570 119.800 0.004 0.000 2.507 112 Q HA 0.061 4.401 4.340 0.000 0.000 0.248 112 Q C -1.589 174.403 176.000 -0.013 0.000 0.941 112 Q CA -0.391 55.413 55.803 0.003 0.000 1.003 112 Q CB 1.262 30.011 28.738 0.018 0.000 1.517 112 Q HN 0.041 nan 8.270 nan 0.000 0.443 113 E N 4.640 124.827 120.200 -0.021 0.000 2.289 113 E HA 0.199 4.549 4.350 0.000 0.000 0.278 113 E C 0.496 177.083 176.600 -0.022 0.000 1.032 113 E CA -0.016 56.359 56.400 -0.043 0.000 0.854 113 E CB 0.991 30.668 29.700 -0.038 0.000 1.046 113 E HN 0.616 nan 8.360 nan 0.000 0.409 114 I N -0.942 119.604 120.570 -0.040 0.000 3.856 114 I HA 0.304 4.474 4.170 0.000 0.000 0.330 114 I C 1.357 177.505 176.117 0.052 0.000 1.546 114 I CA -0.375 60.937 61.300 0.019 0.000 1.132 114 I CB 0.587 38.615 38.000 0.047 0.000 1.157 114 I HN 0.374 nan 8.210 nan 0.000 0.440 115 A N 1.653 124.483 122.820 0.018 0.000 2.139 115 A HA -0.245 4.075 4.320 0.000 0.000 0.221 115 A C 2.221 179.915 177.584 0.183 0.000 1.159 115 A CA 2.136 54.214 52.037 0.067 0.000 0.662 115 A CB -0.491 18.528 19.000 0.032 0.000 0.796 115 A HN 0.717 nan 8.150 nan 0.000 0.463 116 E N -0.270 120.025 120.200 0.157 0.000 2.216 116 E HA -0.050 4.300 4.350 0.000 0.000 0.192 116 E C 1.128 177.888 176.600 0.266 0.000 0.988 116 E CA 1.338 57.844 56.400 0.176 0.000 0.834 116 E CB 0.061 29.816 29.700 0.092 0.000 0.772 116 E HN 0.549 nan 8.360 nan 0.000 0.479 117 V N -1.525 118.553 119.914 0.274 0.000 3.159 117 V HA 0.368 4.488 4.120 0.000 0.000 0.333 117 V C -0.286 175.972 176.094 0.272 0.000 1.424 117 V CA -0.696 61.789 62.300 0.308 0.000 1.125 117 V CB 0.160 32.083 31.823 0.167 0.000 1.075 117 V HN 0.177 nan 8.190 nan 0.000 0.482 118 H N 0.845 119.963 119.070 0.081 0.000 2.856 118 H HA 0.544 5.100 4.556 0.000 0.000 0.355 118 H C -3.310 171.653 175.328 -0.609 0.000 1.079 118 H CA -1.845 54.066 56.048 -0.229 0.000 1.240 118 H CB 3.151 32.887 29.762 -0.044 0.000 1.701 118 H HN 0.068 nan 8.280 nan 0.000 0.527 119 P HA 0.070 nan 4.420 nan 0.000 0.265 119 P C -0.773 176.507 177.300 -0.035 0.000 1.187 119 P CA 0.618 63.213 63.100 -0.842 0.000 0.766 119 P CB 0.748 32.055 31.700 -0.655 0.000 0.820 120 S N 1.869 117.589 115.700 0.034 0.000 2.627 120 S HA 0.231 4.701 4.470 0.000 0.000 0.268 120 S C 0.264 174.922 174.600 0.096 0.000 1.130 120 S CA -0.797 57.444 58.200 0.068 0.000 0.819 120 S CB 0.279 63.496 63.200 0.029 0.000 1.100 120 S HN 0.065 nan 8.310 nan 0.000 0.465 121 L N 1.357 122.624 121.223 0.074 0.000 2.056 121 L HA 0.012 4.352 4.340 0.000 0.000 0.207 121 L C 2.596 179.511 176.870 0.074 0.000 1.078 121 L CA 2.520 57.405 54.840 0.075 0.000 0.749 121 L CB -1.465 40.629 42.059 0.058 0.000 0.901 121 L HN 0.975 nan 8.230 nan 0.000 0.433 122 R N 0.192 120.728 120.500 0.060 0.000 2.366 122 R HA -0.022 4.318 4.340 0.000 0.000 0.201 122 R C 0.661 177.009 176.300 0.081 0.000 1.057 122 R CA 0.915 57.048 56.100 0.055 0.000 1.086 122 R CB -0.486 29.835 30.300 0.034 0.000 0.914 122 R HN 0.356 nan 8.270 nan 0.000 0.476 123 S N -2.261 113.514 115.700 0.125 0.000 3.041 123 S HA 0.433 4.903 4.470 0.000 0.000 0.250 123 S C 0.937 175.666 174.600 0.214 0.000 0.898 123 S CA -0.315 57.989 58.200 0.172 0.000 1.100 123 S CB 1.026 64.385 63.200 0.265 0.000 1.149 123 S HN 0.266 nan 8.310 nan 0.000 0.540 124 A N 2.635 125.546 122.820 0.152 0.000 2.067 124 A HA -0.078 4.242 4.320 0.000 0.000 0.219 124 A C 2.039 179.678 177.584 0.091 0.000 1.158 124 A CA 1.484 53.609 52.037 0.146 0.000 0.661 124 A CB -0.546 18.520 19.000 0.110 0.000 0.801 124 A HN 0.743 nan 8.150 nan 0.000 0.452 125 D N 0.371 120.802 120.400 0.052 0.000 2.178 125 D HA -0.149 4.491 4.640 0.000 0.000 0.202 125 D C 1.625 177.898 176.300 -0.045 0.000 0.974 125 D CA 1.158 55.163 54.000 0.008 0.000 0.841 125 D CB -0.420 40.381 40.800 0.001 0.000 0.953 125 D HN 0.525 nan 8.370 nan 0.000 0.478 126 I N -1.459 119.057 120.570 -0.090 0.000 3.035 126 I HA -0.000 4.170 4.170 0.000 0.000 0.271 126 I C 0.371 176.174 176.117 -0.524 0.000 1.190 126 I CA 0.266 61.376 61.300 -0.318 0.000 1.472 126 I CB 0.199 37.947 38.000 -0.420 0.000 1.116 126 I HN -0.214 nan 8.210 nan 0.000 0.443 127 F N 0.637 120.590 119.950 0.006 0.000 2.531 127 F HA 0.346 4.873 4.527 -0.000 0.000 0.333 127 F C -1.800 174.000 175.800 0.001 0.000 1.292 127 F CA -2.110 55.887 58.000 -0.006 0.000 1.184 127 F CB 0.209 39.209 39.000 0.001 0.000 1.426 127 F HN -0.221 nan 8.300 nan 0.000 0.559 128 P HA -0.276 nan 4.420 nan 0.000 0.219 128 P C 1.470 178.841 177.300 0.119 0.000 1.158 128 P CA 1.940 65.096 63.100 0.093 0.000 0.895 128 P CB 0.208 31.941 31.700 0.054 0.000 0.792 129 K N -1.423 119.026 120.400 0.082 0.000 2.293 129 K HA -0.158 4.162 4.320 0.000 0.000 0.204 129 K C 1.604 178.294 176.600 0.149 0.000 1.045 129 K CA 1.203 57.505 56.287 0.025 0.000 0.933 129 K CB -0.340 31.980 32.500 -0.300 0.000 0.736 129 K HN 0.198 nan 8.250 nan 0.000 0.463 130 M N -0.204 119.479 119.600 0.138 0.000 2.561 130 M HA 0.023 4.503 4.480 0.000 0.000 0.238 130 M C 1.400 177.784 176.300 0.139 0.000 1.131 130 M CA 0.854 56.240 55.300 0.145 0.000 1.046 130 M CB -0.210 32.471 32.600 0.135 0.000 1.532 130 M HN 0.085 nan 8.290 nan 0.000 0.497 131 R N 0.431 121.012 120.500 0.136 0.000 2.057 131 R HA -0.056 4.284 4.340 0.000 0.000 0.229 131 R C 1.994 178.349 176.300 0.091 0.000 1.136 131 R CA 1.130 57.292 56.100 0.103 0.000 0.952 131 R CB -0.238 30.115 30.300 0.089 0.000 0.848 131 R HN 0.385 nan 8.270 nan 0.000 0.430 132 N N 1.312 120.074 118.700 0.103 0.000 2.018 132 N HA -0.140 4.600 4.740 0.000 0.000 0.196 132 N C 0.473 176.020 175.510 0.062 0.000 1.043 132 N CA 0.802 53.891 53.050 0.064 0.000 0.856 132 N CB -0.571 37.937 38.487 0.034 0.000 1.042 132 N HN 0.105 nan 8.380 nan 0.000 0.423 133 L N 2.105 123.385 121.223 0.094 0.000 2.884 133 L HA -0.149 4.191 4.340 0.000 0.000 0.294 133 L C 0.799 177.707 176.870 0.064 0.000 1.164 133 L CA 0.259 55.151 54.840 0.088 0.000 0.918 133 L CB -0.935 41.196 42.059 0.120 0.000 1.281 133 L HN 0.341 nan 8.230 nan 0.000 0.478 134 T N -1.527 113.056 114.554 0.049 0.000 2.942 134 T HA 0.255 4.605 4.350 0.000 0.000 0.289 134 T C 0.889 175.613 174.700 0.041 0.000 1.044 134 T CA -0.998 61.126 62.100 0.040 0.000 1.023 134 T CB 2.149 71.034 68.868 0.027 0.000 1.123 134 T HN 0.506 nan 8.240 nan 0.000 0.512 135 E N 0.382 120.605 120.200 0.037 0.000 2.253 135 E HA -0.235 4.115 4.350 0.000 0.000 0.202 135 E C 1.743 178.365 176.600 0.036 0.000 1.014 135 E CA 1.355 57.777 56.400 0.037 0.000 0.823 135 E CB -0.055 29.663 29.700 0.030 0.000 0.736 135 E HN 0.735 nan 8.360 nan 0.000 0.478 136 K N 0.602 121.020 120.400 0.030 0.000 2.025 136 K HA -0.146 4.174 4.320 0.000 0.000 0.207 136 K C 1.568 178.189 176.600 0.035 0.000 1.049 136 K CA 1.525 57.829 56.287 0.028 0.000 0.933 136 K CB 0.106 32.618 32.500 0.020 0.000 0.714 136 K HN 0.007 nan 8.250 nan 0.000 0.438 137 D N 1.227 121.650 120.400 0.038 0.000 2.097 137 D HA -0.183 4.457 4.640 0.000 0.000 0.195 137 D C 2.101 178.442 176.300 0.067 0.000 0.989 137 D CA 1.073 55.102 54.000 0.048 0.000 0.827 137 D CB -0.216 40.614 40.800 0.050 0.000 0.966 137 D HN 0.267 nan 8.370 nan 0.000 0.456 138 L N 0.906 122.171 121.223 0.069 0.000 2.079 138 L HA -0.155 4.185 4.340 0.000 0.000 0.210 138 L C 2.619 179.535 176.870 0.076 0.000 1.081 138 L CA 0.679 55.568 54.840 0.081 0.000 0.752 138 L CB -0.473 41.630 42.059 0.074 0.000 0.896 138 L HN -0.053 nan 8.230 nan 0.000 0.433 139 V N -0.051 119.899 119.914 0.060 0.000 2.427 139 V HA -0.228 3.892 4.120 0.000 0.000 0.248 139 V C 2.717 178.848 176.094 0.062 0.000 1.051 139 V CA 1.648 63.980 62.300 0.054 0.000 1.048 139 V CB -0.768 31.080 31.823 0.041 0.000 0.666 139 V HN 0.460 nan 8.190 nan 0.000 0.456 140 A N 0.202 123.061 122.820 0.065 0.000 1.855 140 A HA -0.127 4.193 4.320 0.000 0.000 0.215 140 A C 2.181 179.826 177.584 0.101 0.000 1.191 140 A CA 1.687 53.767 52.037 0.072 0.000 0.613 140 A CB -0.519 18.512 19.000 0.051 0.000 0.829 140 A HN 0.455 nan 8.150 nan 0.000 0.442 141 I N 0.028 120.669 120.570 0.119 0.000 2.151 141 I HA -0.361 3.809 4.170 0.000 0.000 0.243 141 I C 2.992 179.215 176.117 0.177 0.000 1.080 141 I CA 1.296 62.708 61.300 0.186 0.000 1.339 141 I CB -0.393 37.732 38.000 0.208 0.000 1.039 141 I HN 0.378 nan 8.210 nan 0.000 0.409 142 A N 0.867 123.759 122.820 0.120 0.000 1.908 142 A HA -0.159 4.161 4.320 0.000 0.000 0.218 142 A C 2.450 180.062 177.584 0.047 0.000 1.181 142 A CA 2.029 54.113 52.037 0.078 0.000 0.627 142 A CB -1.496 17.540 19.000 0.060 0.000 0.818 142 A HN 0.486 nan 8.150 nan 0.000 0.445 143 G N -1.380 107.455 108.800 0.059 0.000 2.422 143 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 143 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 143 G C 1.466 176.384 174.900 0.031 0.000 1.146 143 G CA 1.464 46.587 45.100 0.039 0.000 0.769 143 G HN 0.779 nan 8.290 nan 0.000 0.547 144 H N 0.701 119.748 119.070 -0.037 0.000 2.319 144 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 144 H C 2.446 177.590 175.328 -0.306 0.000 1.092 144 H CA 1.589 57.567 56.048 -0.116 0.000 1.302 144 H CB -0.242 29.419 29.762 -0.168 0.000 1.373 144 H HN 0.325 nan 8.280 nan 0.000 0.497 145 I N -0.009 120.388 120.570 -0.289 0.000 2.335 145 I HA -0.250 3.920 4.170 0.000 0.000 0.251 145 I C 1.792 177.687 176.117 -0.369 0.000 1.129 145 I CA 1.080 62.177 61.300 -0.338 0.000 1.402 145 I CB -0.101 37.883 38.000 -0.026 0.000 1.069 145 I HN 0.306 nan 8.210 nan 0.000 0.424 146 L N -0.977 120.093 121.223 -0.255 0.000 2.375 146 L HA -0.008 4.332 4.340 0.000 0.000 0.215 146 L C 2.197 178.897 176.870 -0.283 0.000 1.108 146 L CA 0.186 54.898 54.840 -0.213 0.000 0.830 146 L CB -0.194 41.796 42.059 -0.115 0.000 0.959 146 L HN 0.022 nan 8.230 nan 0.000 0.457 147 V N -1.016 118.697 119.914 -0.334 0.000 2.599 147 V HA -0.072 4.048 4.120 0.000 0.000 0.245 147 V C 2.402 178.220 176.094 -0.460 0.000 1.046 147 V CA 0.952 63.056 62.300 -0.326 0.000 1.065 147 V CB -0.165 31.526 31.823 -0.221 0.000 0.703 147 V HN 0.287 nan 8.190 nan 0.000 0.464 148 E N 0.800 120.543 120.200 -0.761 0.000 2.021 148 E HA -0.192 4.158 4.350 0.000 0.000 0.200 148 E C 0.082 176.240 176.600 -0.737 0.000 1.015 148 E CA 2.295 58.128 56.400 -0.945 0.000 0.824 148 E CB -1.778 26.776 29.700 -1.911 0.000 0.762 148 E HN 0.468 nan 8.360 nan 0.000 0.454 149 P HA -0.170 nan 4.420 nan 0.000 0.218 149 P C 1.164 178.330 177.300 -0.223 0.000 1.146 149 P CA 1.474 64.347 63.100 -0.379 0.000 0.813 149 P CB -0.088 31.470 31.700 -0.236 0.000 0.778 150 K N -0.698 119.546 120.400 -0.259 0.000 2.147 150 K HA -0.061 4.259 4.320 0.000 0.000 0.205 150 K C 2.249 178.754 176.600 -0.158 0.000 1.049 150 K CA 1.107 57.284 56.287 -0.183 0.000 0.936 150 K CB -0.277 32.105 32.500 -0.196 0.000 0.722 150 K HN 0.220 nan 8.250 nan 0.000 0.446 151 I N 0.094 120.554 120.570 -0.184 0.000 2.385 151 I HA -0.183 3.987 4.170 0.000 0.000 0.244 151 I C 1.962 178.032 176.117 -0.078 0.000 1.089 151 I CA 0.729 61.951 61.300 -0.130 0.000 1.410 151 I CB -0.002 37.918 38.000 -0.133 0.000 1.117 151 I HN 0.035 nan 8.210 nan 0.000 0.429 152 L N 0.187 121.366 121.223 -0.072 0.000 2.131 152 L HA 0.150 4.490 4.340 0.000 0.000 0.206 152 L C 1.515 178.383 176.870 -0.003 0.000 1.087 152 L CA 0.788 55.628 54.840 0.000 0.000 0.767 152 L CB -0.917 41.188 42.059 0.077 0.000 0.917 152 L HN 0.504 nan 8.230 nan 0.000 0.441 153 G N 0.323 109.108 108.800 -0.024 0.000 2.512 153 G HA2 -0.378 3.582 3.960 0.000 0.000 0.254 153 G HA3 -0.378 3.582 3.960 0.000 0.000 0.254 153 G C 0.265 175.138 174.900 -0.044 0.000 1.199 153 G CA 0.309 45.388 45.100 -0.036 0.000 0.941 153 G HN 0.228 nan 8.290 nan 0.000 0.569 154 D N 0.456 120.766 120.400 -0.150 0.000 2.191 154 D HA -0.112 4.528 4.640 0.000 0.000 0.195 154 D C 2.434 178.473 176.300 -0.436 0.000 1.003 154 D CA 1.873 55.656 54.000 -0.361 0.000 0.867 154 D CB -0.080 40.371 40.800 -0.582 0.000 0.926 154 D HN 0.551 nan 8.370 nan 0.000 0.450 155 K N -0.327 119.931 120.400 -0.236 0.000 2.015 155 K HA -0.214 4.106 4.320 0.000 0.000 0.216 155 K C 2.148 178.809 176.600 0.101 0.000 1.052 155 K CA 1.308 57.581 56.287 -0.022 0.000 0.937 155 K CB -0.531 32.041 32.500 0.121 0.000 0.719 155 K HN 0.398 nan 8.250 nan 0.000 0.446 156 W N 1.281 122.547 121.300 -0.056 0.000 2.290 156 W HA -0.279 4.381 4.660 0.000 0.000 0.318 156 W C 1.778 178.291 176.519 -0.009 0.000 1.248 156 W CA 2.073 59.400 57.345 -0.029 0.000 1.263 156 W CB -0.477 28.937 29.460 -0.077 0.000 1.147 156 W HN 0.200 nan 8.180 nan 0.000 0.494 157 G N 0.088 108.858 108.800 -0.050 0.000 2.456 157 G HA2 0.010 3.970 3.960 0.000 0.000 0.213 157 G HA3 0.010 3.970 3.960 0.000 0.000 0.213 157 G C 0.937 175.778 174.900 -0.099 0.000 1.215 157 G CA 0.679 45.686 45.100 -0.156 0.000 0.805 157 G HN 0.423 nan 8.290 nan 0.000 0.537 158 G N -0.380 108.417 108.800 -0.004 0.000 2.744 158 G HA2 0.426 4.386 3.960 0.000 0.000 0.257 158 G HA3 0.426 4.386 3.960 0.000 0.000 0.257 158 G C 0.615 175.577 174.900 0.103 0.000 1.244 158 G CA 0.354 45.560 45.100 0.176 0.000 0.916 158 G HN 0.598 nan 8.290 nan 0.000 0.564 159 G N -1.198 107.610 108.800 0.014 0.000 3.134 159 G HA2 0.367 4.327 3.960 0.000 0.000 0.158 159 G HA3 0.367 4.327 3.960 0.000 0.000 0.158 159 G C 1.293 175.830 174.900 -0.605 0.000 1.334 159 G CA 0.337 45.304 45.100 -0.220 0.000 1.001 159 G HN 0.710 nan 8.290 nan 0.000 0.600 160 K N -0.391 119.461 120.400 -0.913 0.000 2.228 160 K HA -0.118 4.202 4.320 0.000 0.000 0.205 160 K C 2.064 178.340 176.600 -0.538 0.000 1.045 160 K CA 1.710 57.315 56.287 -1.138 0.000 0.931 160 K CB -0.670 31.509 32.500 -0.534 0.000 0.727 160 K HN 0.106 nan 8.250 nan 0.000 0.458 161 V N 0.844 120.510 119.914 -0.414 0.000 2.380 161 V HA -0.251 3.869 4.120 0.000 0.000 0.251 161 V C 1.581 177.391 176.094 -0.473 0.000 1.063 161 V CA 1.762 63.801 62.300 -0.435 0.000 1.055 161 V CB -0.674 30.807 31.823 -0.569 0.000 0.657 161 V HN 0.347 nan 8.190 nan 0.000 0.455 162 Y N -3.195 117.051 120.300 -0.090 0.000 2.478 162 Y HA 0.230 4.780 4.550 0.000 0.000 0.261 162 Y C 1.254 177.251 175.900 0.161 0.000 1.127 162 Y CA -1.279 56.839 58.100 0.029 0.000 1.288 162 Y CB -0.353 38.133 38.460 0.043 0.000 1.084 162 Y HN 0.125 nan 8.280 nan 0.000 0.530 163 Y N 0.000 120.373 120.300 0.122 0.000 2.660 163 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 163 Y CA 0.000 58.154 58.100 0.091 0.000 1.940 163 Y CB 0.000 38.492 38.460 0.052 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758