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 1m0d_1_A DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.599 174.600 -0.001 0.000 1.055 17 S CA 0.000 58.208 58.200 0.014 0.000 1.107 17 S CB 0.000 63.213 63.200 0.021 0.000 0.593 18 G N 0.326 109.124 108.800 -0.003 0.000 2.440 18 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 18 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 18 G C 1.194 176.085 174.900 -0.015 0.000 1.154 18 G CA 1.210 46.304 45.100 -0.010 0.000 0.767 18 G HN 0.808 nan 8.290 nan 0.000 0.552 19 L N 0.670 121.887 121.223 -0.010 0.000 2.017 19 L HA 0.033 4.373 4.340 0.000 0.000 0.208 19 L C 2.670 179.526 176.870 -0.023 0.000 1.073 19 L CA 2.092 56.924 54.840 -0.014 0.000 0.745 19 L CB -0.697 41.358 42.059 -0.006 0.000 0.894 19 L HN 0.372 nan 8.230 nan 0.000 0.432 20 E N -0.623 119.570 120.200 -0.012 0.000 2.110 20 E HA -0.220 4.130 4.350 0.000 0.000 0.193 20 E C 1.759 178.311 176.600 -0.079 0.000 0.988 20 E CA 1.309 57.695 56.400 -0.023 0.000 0.804 20 E CB -0.160 29.555 29.700 0.025 0.000 0.745 20 E HN 0.587 nan 8.360 nan 0.000 0.458 21 D N 0.782 121.144 120.400 -0.064 0.000 2.117 21 D HA -0.123 4.517 4.640 0.000 0.000 0.198 21 D C 1.754 178.016 176.300 -0.064 0.000 0.982 21 D CA 1.038 54.996 54.000 -0.070 0.000 0.828 21 D CB -0.059 40.714 40.800 -0.046 0.000 0.967 21 D HN 0.120 nan 8.370 nan 0.000 0.464 22 K N 0.505 120.874 120.400 -0.051 0.000 2.057 22 K HA -0.069 4.251 4.320 0.000 0.000 0.207 22 K C 2.245 178.804 176.600 -0.067 0.000 1.049 22 K CA 0.586 56.845 56.287 -0.047 0.000 0.931 22 K CB -0.079 32.400 32.500 -0.035 0.000 0.714 22 K HN -0.033 nan 8.250 nan 0.000 0.440 23 V N 1.088 120.950 119.914 -0.088 0.000 2.358 23 V HA -0.232 3.888 4.120 0.000 0.000 0.246 23 V C 2.125 178.094 176.094 -0.209 0.000 1.047 23 V CA 1.807 64.030 62.300 -0.129 0.000 1.035 23 V CB -0.283 31.465 31.823 -0.124 0.000 0.658 23 V HN 0.262 nan 8.190 nan 0.000 0.452 24 S N -0.041 115.523 115.700 -0.227 0.000 2.356 24 S HA -0.209 4.261 4.470 0.000 0.000 0.223 24 S C 2.395 176.945 174.600 -0.083 0.000 1.032 24 S CA 1.918 59.958 58.200 -0.267 0.000 1.005 24 S CB -0.499 62.617 63.200 -0.139 0.000 0.867 24 S HN 0.734 nan 8.310 nan 0.000 0.449 25 K N 0.945 121.315 120.400 -0.050 0.000 2.097 25 K HA -0.093 4.227 4.320 0.000 0.000 0.206 25 K C 2.376 178.971 176.600 -0.009 0.000 1.049 25 K CA 1.890 58.171 56.287 -0.009 0.000 0.933 25 K CB -1.866 30.624 32.500 -0.016 0.000 0.717 25 K HN 0.595 nan 8.250 nan 0.000 0.442 26 Q N 0.729 120.506 119.800 -0.038 0.000 2.050 26 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 26 Q C 2.448 178.439 176.000 -0.016 0.000 0.980 26 Q CA 1.632 57.417 55.803 -0.030 0.000 0.840 26 Q CB -0.705 28.006 28.738 -0.046 0.000 0.898 26 Q HN 0.652 nan 8.270 nan 0.000 0.424 27 L N -0.060 121.135 121.223 -0.046 0.000 2.046 27 L HA -0.211 4.129 4.340 0.000 0.000 0.208 27 L C 2.707 179.650 176.870 0.122 0.000 1.077 27 L CA 1.871 56.717 54.840 0.010 0.000 0.747 27 L CB -0.346 41.643 42.059 -0.116 0.000 0.896 27 L HN 0.544 nan 8.230 nan 0.000 0.432 28 E N -0.275 120.017 120.200 0.153 0.000 2.106 28 E HA -0.180 4.170 4.350 0.000 0.000 0.192 28 E C 2.296 178.941 176.600 0.075 0.000 0.984 28 E CA 1.401 57.889 56.400 0.147 0.000 0.806 28 E CB -0.048 29.740 29.700 0.146 0.000 0.750 28 E HN 0.500 nan 8.360 nan 0.000 0.458 29 S N 0.833 116.563 115.700 0.049 0.000 2.419 29 S HA -0.095 4.375 4.470 0.000 0.000 0.233 29 S C 1.640 176.258 174.600 0.029 0.000 1.016 29 S CA 0.854 59.072 58.200 0.030 0.000 0.974 29 S CB 0.010 63.220 63.200 0.016 0.000 0.786 29 S HN 0.002 nan 8.310 nan 0.000 0.492 30 K N 0.828 121.249 120.400 0.035 0.000 2.387 30 K HA 0.282 4.602 4.320 0.000 0.000 0.198 30 K C 1.252 177.877 176.600 0.042 0.000 1.022 30 K CA 0.531 56.837 56.287 0.032 0.000 1.128 30 K CB -0.238 32.278 32.500 0.026 0.000 0.853 30 K HN 0.581 nan 8.250 nan 0.000 0.523 31 G N 2.106 110.938 108.800 0.054 0.000 2.179 31 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 31 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 31 G C 0.065 175.007 174.900 0.071 0.000 1.010 31 G CA -0.141 44.992 45.100 0.055 0.000 0.736 31 G HN 0.185 nan 8.290 nan 0.000 0.513 32 I N 0.770 121.403 120.570 0.105 0.000 2.342 32 I HA 0.545 4.715 4.170 0.000 0.000 0.291 32 I C 1.015 177.258 176.117 0.211 0.000 1.010 32 I CA -0.295 61.084 61.300 0.132 0.000 1.308 32 I CB 0.209 38.285 38.000 0.126 0.000 1.400 32 I HN 0.391 nan 8.210 nan 0.000 0.488 33 K N 6.724 127.210 120.400 0.143 0.000 2.138 33 K HA 0.684 5.004 4.320 0.000 0.000 0.251 33 K C -0.655 176.086 176.600 0.236 0.000 1.015 33 K CA 0.012 56.351 56.287 0.087 0.000 0.917 33 K CB 0.792 33.304 32.500 0.021 0.000 1.021 33 K HN 0.644 nan 8.250 nan 0.000 0.485 34 F N -2.415 117.571 119.950 0.061 0.000 2.769 34 F HA 0.507 5.034 4.527 0.000 0.000 0.313 34 F C -0.948 174.919 175.800 0.112 0.000 1.146 34 F CA -1.144 56.906 58.000 0.083 0.000 0.934 34 F CB 1.147 40.195 39.000 0.081 0.000 1.283 34 F HN 0.546 nan 8.300 nan 0.000 0.443 35 E N 1.177 121.580 120.200 0.339 0.000 2.171 35 E HA 0.294 4.644 4.350 0.000 0.000 0.271 35 E C -2.133 174.724 176.600 0.429 0.000 0.916 35 E CA -1.010 55.543 56.400 0.255 0.000 0.774 35 E CB 2.779 32.636 29.700 0.262 0.000 1.128 35 E HN 0.644 nan 8.360 nan 0.000 0.403 36 Y N 2.148 122.584 120.300 0.227 0.000 2.331 36 Y HA 0.106 4.656 4.550 0.000 0.000 0.338 36 Y C -0.013 175.951 175.900 0.106 0.000 0.976 36 Y CA -0.748 57.492 58.100 0.233 0.000 1.137 36 Y CB 0.552 39.184 38.460 0.287 0.000 1.172 36 Y HN 0.669 nan 8.280 nan 0.000 0.478 37 E N 3.303 123.235 120.200 -0.447 0.000 2.328 37 E HA -0.337 4.013 4.350 0.000 0.000 0.233 37 E C 0.490 176.950 176.600 -0.233 0.000 1.219 37 E CA 0.959 57.113 56.400 -0.410 0.000 0.717 37 E CB -0.416 28.883 29.700 -0.669 0.000 1.210 37 E HN 0.763 nan 8.360 nan 0.000 0.381 38 E N -0.648 119.450 120.200 -0.170 0.000 2.364 38 E HA 0.048 4.398 4.350 0.000 0.000 0.196 38 E C -0.369 175.800 176.600 -0.720 0.000 0.990 38 E CA 0.708 56.867 56.400 -0.401 0.000 0.886 38 E CB 0.456 29.928 29.700 -0.379 0.000 0.866 38 E HN 0.345 nan 8.360 nan 0.000 0.493 39 W N 1.050 122.335 121.300 -0.024 0.000 2.656 39 W HA 0.473 5.133 4.660 0.000 0.000 0.327 39 W C -0.510 176.002 176.519 -0.012 0.000 1.041 39 W CA -0.942 56.396 57.345 -0.012 0.000 1.229 39 W CB 1.359 30.819 29.460 -0.001 0.000 1.397 39 W HN -0.372 nan 8.180 nan 0.000 0.479 40 K N 2.045 122.575 120.400 0.217 0.000 2.159 40 K HA 0.634 4.954 4.320 0.000 0.000 0.266 40 K C -0.952 175.750 176.600 0.170 0.000 0.975 40 K CA -1.013 55.359 56.287 0.143 0.000 0.865 40 K CB 2.152 34.699 32.500 0.079 0.000 1.087 40 K HN 0.183 nan 8.250 nan 0.000 0.446 41 V N 4.516 124.519 119.914 0.149 0.000 2.334 41 V HA 0.231 4.351 4.120 0.000 0.000 0.281 41 V C -2.137 174.072 176.094 0.192 0.000 1.016 41 V CA -1.790 60.596 62.300 0.143 0.000 0.832 41 V CB 0.871 32.759 31.823 0.109 0.000 0.999 41 V HN 0.695 nan 8.190 nan 0.000 0.439 42 P HA 0.501 nan 4.420 nan 0.000 0.275 42 P C -1.259 176.165 177.300 0.207 0.000 1.227 42 P CA -0.081 63.090 63.100 0.119 0.000 0.781 42 P CB 0.330 32.063 31.700 0.056 0.000 0.906 43 Y N -1.177 119.129 120.300 0.010 0.000 2.624 43 Y HA 0.703 5.253 4.550 0.000 0.000 0.334 43 Y C -1.782 174.121 175.900 0.005 0.000 1.155 43 Y CA -1.418 56.686 58.100 0.007 0.000 1.046 43 Y CB 0.721 39.184 38.460 0.006 0.000 1.316 43 Y HN 0.079 nan 8.280 nan 0.000 0.457 44 V N 3.687 123.643 119.914 0.069 0.000 2.604 44 V HA 0.440 4.560 4.120 0.000 0.000 0.305 44 V C -0.214 175.928 176.094 0.081 0.000 1.043 44 V CA -0.858 61.429 62.300 -0.022 0.000 0.888 44 V CB 1.783 33.607 31.823 0.002 0.000 0.995 44 V HN 0.721 nan 8.190 nan 0.000 0.429 45 I N 5.825 126.414 120.570 0.031 0.000 2.325 45 I HA 0.335 4.505 4.170 0.000 0.000 0.291 45 I C -1.857 174.286 176.117 0.044 0.000 1.019 45 I CA -1.571 59.779 61.300 0.084 0.000 1.302 45 I CB 1.515 39.560 38.000 0.075 0.000 1.401 45 I HN 0.483 nan 8.210 nan 0.000 0.485 46 P HA 0.102 nan 4.420 nan 0.000 0.268 46 P C -0.369 176.951 177.300 0.034 0.000 1.208 46 P CA -0.335 62.786 63.100 0.035 0.000 0.777 46 P CB 0.485 32.205 31.700 0.033 0.000 0.875 47 A N 2.018 124.854 122.820 0.026 0.000 2.425 47 A HA 0.499 4.819 4.320 0.000 0.000 0.242 47 A C 0.332 177.942 177.584 0.044 0.000 1.077 47 A CA 0.118 52.175 52.037 0.033 0.000 0.781 47 A CB -0.242 18.770 19.000 0.021 0.000 1.020 47 A HN 0.605 nan 8.150 nan 0.000 0.494 48 S N 1.010 116.758 115.700 0.080 0.000 2.548 48 S HA 0.617 5.087 4.470 0.000 0.000 0.286 48 S C -0.842 173.791 174.600 0.056 0.000 1.098 48 S CA -1.065 57.173 58.200 0.062 0.000 0.930 48 S CB 1.260 64.552 63.200 0.153 0.000 1.070 48 S HN 0.675 nan 8.310 nan 0.000 0.480 49 N N 0.901 119.526 118.700 -0.125 0.000 2.456 49 N HA 0.713 5.453 4.740 0.000 0.000 0.288 49 N C -0.994 174.281 175.510 -0.392 0.000 1.059 49 N CA -0.479 52.505 53.050 -0.110 0.000 0.946 49 N CB 0.805 39.247 38.487 -0.074 0.000 1.150 49 N HN 0.692 nan 8.380 nan 0.000 0.479 50 H N -1.507 117.574 119.070 0.019 0.000 2.966 50 H HA 0.662 5.218 4.556 0.000 0.000 0.330 50 H C -0.718 174.629 175.328 0.031 0.000 1.292 50 H CA -0.838 55.223 56.048 0.022 0.000 1.127 50 H CB 1.654 31.427 29.762 0.019 0.000 1.863 50 H HN 0.580 nan 8.280 nan 0.000 0.543 51 T N -1.541 113.115 114.554 0.170 0.000 2.900 51 T HA 0.490 4.840 4.350 0.000 0.000 0.295 51 T C -1.730 173.058 174.700 0.148 0.000 1.044 51 T CA -0.882 61.282 62.100 0.107 0.000 0.995 51 T CB 1.697 70.590 68.868 0.041 0.000 1.072 51 T HN 0.523 nan 8.240 nan 0.000 0.473 52 Y N 0.979 121.251 120.300 -0.045 0.000 2.391 52 Y HA 0.619 5.169 4.550 0.000 0.000 0.341 52 Y C -0.917 174.924 175.900 -0.099 0.000 0.965 52 Y CA -1.017 57.039 58.100 -0.074 0.000 1.067 52 Y CB 2.109 40.493 38.460 -0.126 0.000 1.199 52 Y HN 0.826 nan 8.280 nan 0.000 0.450 53 T N 9.226 123.477 114.554 -0.504 0.000 2.947 53 T HA 0.358 4.708 4.350 0.000 0.000 0.337 53 T C -2.669 171.586 174.700 -0.743 0.000 1.139 53 T CA -1.256 60.525 62.100 -0.532 0.000 0.992 53 T CB 0.478 69.219 68.868 -0.212 0.000 1.043 53 T HN 0.436 nan 8.240 nan 0.000 0.498 54 P HA 0.148 nan 4.420 nan 0.000 0.269 54 P C 0.710 177.910 177.300 -0.166 0.000 1.209 54 P CA -0.318 62.475 63.100 -0.513 0.000 0.776 54 P CB 0.762 32.278 31.700 -0.306 0.000 0.876 55 D N 0.953 121.310 120.400 -0.071 0.000 2.087 55 D HA -0.089 4.551 4.640 0.000 0.000 0.192 55 D C 0.392 176.437 176.300 -0.425 0.000 0.993 55 D CA 1.753 55.591 54.000 -0.271 0.000 0.828 55 D CB -0.177 40.485 40.800 -0.230 0.000 0.968 55 D HN 0.331 nan 8.370 nan 0.000 0.448 56 F N -0.488 119.524 119.950 0.103 0.000 2.546 56 F HA 0.421 4.948 4.527 0.000 0.000 0.320 56 F C -0.171 175.674 175.800 0.076 0.000 1.076 56 F CA -1.225 56.824 58.000 0.081 0.000 0.928 56 F CB 1.808 40.844 39.000 0.061 0.000 1.189 56 F HN -0.263 nan 8.300 nan 0.000 0.465 57 L N 3.829 125.147 121.223 0.159 0.000 2.349 57 L HA 0.631 4.971 4.340 0.000 0.000 0.278 57 L C -1.471 175.360 176.870 -0.064 0.000 0.996 57 L CA -0.635 54.107 54.840 -0.163 0.000 0.825 57 L CB 0.861 42.741 42.059 -0.297 0.000 1.243 57 L HN 0.409 nan 8.230 nan 0.000 0.412 58 L N 7.284 128.451 121.223 -0.095 0.000 2.421 58 L HA 0.535 4.875 4.340 0.000 0.000 0.263 58 L C -1.308 175.530 176.870 -0.052 0.000 1.122 58 L CA -1.808 53.012 54.840 -0.033 0.000 0.804 58 L CB 0.390 42.447 42.059 -0.004 0.000 1.150 58 L HN 0.477 nan 8.230 nan 0.000 0.457 59 P HA -0.115 nan 4.420 nan 0.000 0.219 59 P C 0.517 177.811 177.300 -0.010 0.000 1.146 59 P CA 1.044 64.138 63.100 -0.010 0.000 0.808 59 P CB 0.077 31.776 31.700 -0.002 0.000 0.779 60 N N -1.181 117.509 118.700 -0.017 0.000 2.370 60 N HA 0.091 4.831 4.740 0.000 0.000 0.198 60 N C 1.152 176.638 175.510 -0.040 0.000 1.156 60 N CA 0.657 53.698 53.050 -0.015 0.000 0.839 60 N CB -1.014 37.470 38.487 -0.005 0.000 0.989 60 N HN 0.171 nan 8.380 nan 0.000 0.468 61 G N -0.206 108.545 108.800 -0.082 0.000 2.176 61 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 61 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 61 G C -0.215 174.556 174.900 -0.215 0.000 0.979 61 G CA 0.072 45.080 45.100 -0.154 0.000 0.641 61 G HN 0.402 nan 8.290 nan 0.000 0.530 62 I N 0.970 121.443 120.570 -0.161 0.000 2.371 62 I HA 0.459 4.629 4.170 0.000 0.000 0.290 62 I C 0.297 176.337 176.117 -0.127 0.000 1.028 62 I CA -0.682 60.554 61.300 -0.105 0.000 1.345 62 I CB 0.563 38.520 38.000 -0.072 0.000 1.407 62 I HN -0.021 nan 8.210 nan 0.000 0.501 63 F N 5.483 125.436 119.950 0.005 0.000 2.385 63 F HA 0.455 4.982 4.527 0.000 0.000 0.336 63 F C 0.133 175.990 175.800 0.096 0.000 1.100 63 F CA -0.476 57.556 58.000 0.053 0.000 1.116 63 F CB 1.485 40.499 39.000 0.024 0.000 1.166 63 F HN 0.021 nan 8.300 nan 0.000 0.511 64 V N 2.416 122.548 119.914 0.363 0.000 2.483 64 V HA 0.308 4.428 4.120 0.000 0.000 0.297 64 V C -0.755 175.552 176.094 0.356 0.000 1.027 64 V CA -0.808 61.695 62.300 0.338 0.000 0.855 64 V CB 1.690 33.715 31.823 0.336 0.000 0.995 64 V HN 0.625 nan 8.190 nan 0.000 0.424 65 E N 3.572 123.922 120.200 0.251 0.000 2.134 65 E HA 0.508 4.858 4.350 0.000 0.000 0.278 65 E C -0.013 176.627 176.600 0.066 0.000 0.959 65 E CA -0.293 56.223 56.400 0.193 0.000 0.783 65 E CB 1.289 31.118 29.700 0.215 0.000 1.095 65 E HN 0.795 nan 8.360 nan 0.000 0.399 66 T N 2.349 116.980 114.554 0.128 0.000 2.889 66 T HA 0.596 4.946 4.350 0.000 0.000 0.291 66 T C -0.194 174.478 174.700 -0.046 0.000 0.995 66 T CA -0.910 61.225 62.100 0.057 0.000 1.092 66 T CB 1.166 70.150 68.868 0.193 0.000 0.954 66 T HN 0.297 nan 8.240 nan 0.000 0.506 67 K N 0.771 121.093 120.400 -0.130 0.000 2.553 67 K HA 0.624 4.944 4.320 0.000 0.000 0.250 67 K C 0.393 177.038 176.600 0.075 0.000 0.953 67 K CA -0.405 55.811 56.287 -0.117 0.000 0.800 67 K CB 1.469 33.682 32.500 -0.477 0.000 1.243 67 K HN 0.716 nan 8.250 nan 0.000 0.435 68 G N 2.567 111.447 108.800 0.133 0.000 2.593 68 G HA2 0.133 4.093 3.960 0.000 0.000 0.212 68 G HA3 0.133 4.093 3.960 0.000 0.000 0.212 68 G C -0.638 174.441 174.900 0.299 0.000 1.934 68 G CA -0.110 45.112 45.100 0.203 0.000 0.861 68 G HN 0.503 nan 8.290 nan 0.000 0.629 69 L N 0.065 121.438 121.223 0.251 0.000 2.410 69 L HA 0.514 4.854 4.340 0.000 0.000 0.273 69 L C -1.274 175.770 176.870 0.289 0.000 1.152 69 L CA -0.730 54.293 54.840 0.305 0.000 0.855 69 L CB 0.973 43.155 42.059 0.206 0.000 1.129 69 L HN 0.326 nan 8.230 nan 0.000 0.463 70 W N 6.511 127.776 121.300 -0.057 0.000 2.443 70 W HA 0.430 5.090 4.660 0.000 0.000 0.303 70 W C -0.409 175.968 176.519 -0.236 0.000 0.991 70 W CA -0.917 56.231 57.345 -0.328 0.000 1.522 70 W CB 0.515 29.463 29.460 -0.855 0.000 1.315 70 W HN 0.648 nan 8.180 nan 0.000 0.419 71 E N 1.451 121.595 120.200 -0.093 0.000 2.392 71 E HA 0.009 4.359 4.350 0.000 0.000 0.259 71 E C 1.272 177.642 176.600 -0.383 0.000 1.108 71 E CA 0.080 56.380 56.400 -0.167 0.000 0.916 71 E CB 1.245 30.903 29.700 -0.069 0.000 0.989 71 E HN 0.286 nan 8.360 nan 0.000 0.432 72 S N 1.385 116.914 115.700 -0.285 0.000 2.374 72 S HA -0.219 4.251 4.470 0.000 0.000 0.227 72 S C 1.219 175.621 174.600 -0.331 0.000 1.037 72 S CA 1.901 59.902 58.200 -0.332 0.000 1.024 72 S CB -0.188 62.900 63.200 -0.187 0.000 0.861 72 S HN 0.454 nan 8.310 nan 0.000 0.456 73 D N 0.780 121.040 120.400 -0.233 0.000 2.178 73 D HA -0.063 4.577 4.640 0.000 0.000 0.202 73 D C 1.696 177.861 176.300 -0.226 0.000 0.974 73 D CA 0.881 54.762 54.000 -0.198 0.000 0.841 73 D CB -0.546 40.169 40.800 -0.142 0.000 0.953 73 D HN 0.459 nan 8.370 nan 0.000 0.478 74 D N 0.559 120.801 120.400 -0.264 0.000 2.117 74 D HA -0.065 4.575 4.640 0.000 0.000 0.198 74 D C 1.998 178.125 176.300 -0.288 0.000 0.982 74 D CA 0.585 54.471 54.000 -0.191 0.000 0.828 74 D CB 0.230 40.980 40.800 -0.083 0.000 0.967 74 D HN 0.131 nan 8.370 nan 0.000 0.464 75 R N 0.360 120.365 120.500 -0.824 0.000 2.075 75 R HA -0.050 4.290 4.340 0.000 0.000 0.232 75 R C 2.451 178.569 176.300 -0.303 0.000 1.126 75 R CA 0.949 56.464 56.100 -0.976 0.000 0.963 75 R CB -0.036 29.256 30.300 -1.680 0.000 0.858 75 R HN 0.167 nan 8.270 nan 0.000 0.435 76 K N 0.891 121.129 120.400 -0.269 0.000 2.057 76 K HA -0.181 4.139 4.320 0.000 0.000 0.207 76 K C 2.118 178.658 176.600 -0.100 0.000 1.049 76 K CA 1.246 57.453 56.287 -0.134 0.000 0.931 76 K CB -0.113 32.304 32.500 -0.139 0.000 0.714 76 K HN 0.085 nan 8.250 nan 0.000 0.440 77 K N 0.652 120.970 120.400 -0.136 0.000 2.032 77 K HA -0.228 4.092 4.320 0.000 0.000 0.209 77 K C 1.898 178.382 176.600 -0.194 0.000 1.048 77 K CA 1.776 57.954 56.287 -0.181 0.000 0.927 77 K CB -0.107 32.236 32.500 -0.262 0.000 0.712 77 K HN 0.226 nan 8.250 nan 0.000 0.441 78 H N 0.415 119.426 119.070 -0.098 0.000 2.387 78 H HA -0.050 4.506 4.556 0.000 0.000 0.299 78 H C 1.900 177.244 175.328 0.028 0.000 1.090 78 H CA 1.727 57.773 56.048 -0.003 0.000 1.332 78 H CB -0.004 29.873 29.762 0.193 0.000 1.386 78 H HN 0.133 nan 8.280 nan 0.000 0.516 79 L N -0.329 120.957 121.223 0.105 0.000 2.056 79 L HA -0.148 4.192 4.340 0.000 0.000 0.207 79 L C 2.101 178.977 176.870 0.009 0.000 1.078 79 L CA 0.877 55.738 54.840 0.036 0.000 0.749 79 L CB -0.458 41.578 42.059 -0.039 0.000 0.901 79 L HN 0.280 nan 8.230 nan 0.000 0.433 80 L N -0.229 120.982 121.223 -0.020 0.000 2.046 80 L HA -0.226 4.114 4.340 0.000 0.000 0.208 80 L C 2.514 179.376 176.870 -0.014 0.000 1.077 80 L CA 1.367 56.191 54.840 -0.028 0.000 0.747 80 L CB -0.361 41.671 42.059 -0.045 0.000 0.896 80 L HN 0.211 nan 8.230 nan 0.000 0.432 81 I N -0.592 119.972 120.570 -0.010 0.000 2.315 81 I HA -0.260 3.910 4.170 0.000 0.000 0.248 81 I C 2.692 178.851 176.117 0.071 0.000 1.117 81 I CA 1.107 62.442 61.300 0.058 0.000 1.404 81 I CB -0.250 37.752 38.000 0.004 0.000 1.071 81 I HN 0.200 nan 8.210 nan 0.000 0.419 82 R N 0.214 120.746 120.500 0.053 0.000 2.096 82 R HA -0.170 4.170 4.340 0.000 0.000 0.235 82 R C 2.289 178.607 176.300 0.031 0.000 1.127 82 R CA 1.082 57.219 56.100 0.061 0.000 0.968 82 R CB -0.244 30.104 30.300 0.079 0.000 0.861 82 R HN 0.296 nan 8.270 nan 0.000 0.440 83 E N 1.137 121.341 120.200 0.007 0.000 2.112 83 E HA -0.159 4.191 4.350 0.000 0.000 0.190 83 E C 1.646 178.208 176.600 -0.064 0.000 0.979 83 E CA 1.351 57.740 56.400 -0.018 0.000 0.814 83 E CB 0.262 29.951 29.700 -0.019 0.000 0.762 83 E HN 0.394 nan 8.360 nan 0.000 0.460 84 Q N -0.967 118.766 119.800 -0.112 0.000 2.269 84 Q HA -0.013 4.327 4.340 0.000 0.000 0.201 84 Q C 0.195 175.895 176.000 -0.500 0.000 0.946 84 Q CA 0.662 56.287 55.803 -0.296 0.000 0.877 84 Q CB 0.381 28.909 28.738 -0.350 0.000 0.963 84 Q HN 0.275 nan 8.270 nan 0.000 0.472 85 H N -1.266 117.796 119.070 -0.014 0.000 2.439 85 H HA 0.182 4.738 4.556 0.000 0.000 0.228 85 H C -2.103 173.218 175.328 -0.011 0.000 1.423 85 H CA -1.706 54.331 56.048 -0.018 0.000 1.386 85 H CB 1.072 30.812 29.762 -0.036 0.000 1.641 85 H HN 0.085 nan 8.280 nan 0.000 0.508 86 P HA -0.176 nan 4.420 nan 0.000 0.218 86 P C 1.434 178.762 177.300 0.047 0.000 1.146 86 P CA 1.215 64.341 63.100 0.044 0.000 0.820 86 P CB 0.564 32.276 31.700 0.020 0.000 0.778 87 E N -0.992 119.239 120.200 0.053 0.000 2.427 87 E HA 0.046 4.397 4.350 0.000 0.000 0.196 87 E C 0.785 177.406 176.600 0.035 0.000 1.028 87 E CA 0.203 56.624 56.400 0.036 0.000 0.864 87 E CB -0.301 29.417 29.700 0.029 0.000 0.813 87 E HN 0.360 nan 8.360 nan 0.000 0.514 88 L N 1.592 122.844 121.223 0.048 0.000 2.371 88 L HA 0.143 4.483 4.340 0.000 0.000 0.272 88 L C 0.457 177.371 176.870 0.072 0.000 1.124 88 L CA -0.236 54.634 54.840 0.049 0.000 0.816 88 L CB 0.565 42.613 42.059 -0.017 0.000 1.129 88 L HN -0.199 nan 8.230 nan 0.000 0.448 89 D N 4.574 125.045 120.400 0.118 0.000 2.472 89 D HA 0.387 5.027 4.640 0.000 0.000 0.234 89 D C -0.703 175.685 176.300 0.147 0.000 1.088 89 D CA -0.224 53.822 54.000 0.076 0.000 0.882 89 D CB 0.612 41.419 40.800 0.012 0.000 1.037 89 D HN 0.242 nan 8.370 nan 0.000 0.520 90 I N 4.081 124.727 120.570 0.126 0.000 2.382 90 I HA 0.386 4.556 4.170 0.000 0.000 0.286 90 I C 0.571 176.763 176.117 0.125 0.000 1.002 90 I CA -0.676 60.736 61.300 0.186 0.000 1.135 90 I CB 1.310 39.434 38.000 0.207 0.000 1.288 90 I HN 0.010 nan 8.210 nan 0.000 0.448 91 R N 6.171 126.710 120.500 0.065 0.000 2.902 91 R HA 0.790 5.130 4.340 0.000 0.000 0.258 91 R C -1.001 175.340 176.300 0.068 0.000 1.071 91 R CA -1.041 55.042 56.100 -0.029 0.000 1.024 91 R CB 2.432 32.454 30.300 -0.464 0.000 1.184 91 R HN 0.461 nan 8.270 nan 0.000 0.492 92 I N 0.918 121.520 120.570 0.053 0.000 2.498 92 I HA 0.317 4.487 4.170 0.000 0.000 0.290 92 I C -0.757 175.280 176.117 -0.134 0.000 1.032 92 I CA -1.093 60.065 61.300 -0.236 0.000 1.073 92 I CB 2.365 39.836 38.000 -0.882 0.000 1.251 92 I HN 0.152 nan 8.210 nan 0.000 0.426 93 V N 6.502 126.300 119.914 -0.194 0.000 2.334 93 V HA 0.399 4.519 4.120 0.000 0.000 0.281 93 V C -0.406 175.561 176.094 -0.213 0.000 1.016 93 V CA -0.379 61.862 62.300 -0.097 0.000 0.832 93 V CB 1.024 32.826 31.823 -0.036 0.000 0.999 93 V HN 0.384 nan 8.190 nan 0.000 0.439 94 F N 2.118 122.100 119.950 0.053 0.000 2.399 94 F HA 0.326 4.853 4.527 0.000 0.000 0.328 94 F C 1.759 177.596 175.800 0.062 0.000 1.084 94 F CA -0.069 57.957 58.000 0.043 0.000 1.053 94 F CB 1.764 40.821 39.000 0.096 0.000 1.209 94 F HN 0.434 nan 8.300 nan 0.000 0.502 95 S N 0.055 115.926 115.700 0.285 0.000 2.383 95 S HA -0.102 4.368 4.470 0.000 0.000 0.227 95 S C 0.484 175.189 174.600 0.175 0.000 1.026 95 S CA 1.087 59.394 58.200 0.178 0.000 0.981 95 S CB -0.073 63.219 63.200 0.152 0.000 0.818 95 S HN 0.490 nan 8.310 nan 0.000 0.472 96 S N 0.023 115.859 115.700 0.226 0.000 2.653 96 S HA 0.274 4.744 4.470 0.000 0.000 0.268 96 S C 0.462 175.079 174.600 0.029 0.000 1.153 96 S CA -0.430 57.842 58.200 0.119 0.000 1.036 96 S CB 1.128 64.348 63.200 0.033 0.000 1.103 96 S HN 0.232 nan 8.310 nan 0.000 0.466 97 S N 4.264 119.962 115.700 -0.004 0.000 2.607 97 S HA 0.100 4.570 4.470 0.000 0.000 0.224 97 S C 1.351 175.788 174.600 -0.271 0.000 0.969 97 S CA -0.068 57.938 58.200 -0.323 0.000 0.927 97 S CB -0.191 62.991 63.200 -0.029 0.000 0.772 97 S HN 0.733 nan 8.310 nan 0.000 0.533 98 R N 1.025 121.420 120.500 -0.174 0.000 2.275 98 R HA 0.125 4.465 4.340 0.000 0.000 0.199 98 R C 0.081 176.202 176.300 -0.298 0.000 0.989 98 R CA 0.324 56.319 56.100 -0.174 0.000 1.016 98 R CB -0.321 29.925 30.300 -0.089 0.000 0.918 98 R HN 0.311 nan 8.270 nan 0.000 0.473 99 T N 2.400 116.678 114.554 -0.461 0.000 2.933 99 T HA -0.014 4.336 4.350 0.000 0.000 0.306 99 T C 0.414 174.648 174.700 -0.776 0.000 1.045 99 T CA 0.461 62.177 62.100 -0.640 0.000 1.143 99 T CB 0.605 68.945 68.868 -0.879 0.000 1.003 99 T HN -0.072 nan 8.240 nan 0.000 0.540 100 K N 3.012 123.126 120.400 -0.477 0.000 2.202 100 K HA 0.228 4.548 4.320 0.000 0.000 0.264 100 K C 1.625 178.034 176.600 -0.318 0.000 1.010 100 K CA -0.394 55.675 56.287 -0.363 0.000 0.940 100 K CB 0.726 33.066 32.500 -0.266 0.000 0.983 100 K HN 0.500 nan 8.250 nan 0.000 0.475 101 L N 1.152 122.238 121.223 -0.228 0.000 2.081 101 L HA -0.196 4.144 4.340 0.000 0.000 0.212 101 L C 0.595 177.485 176.870 0.032 0.000 1.080 101 L CA 1.465 56.276 54.840 -0.049 0.000 0.754 101 L CB -0.561 41.420 42.059 -0.130 0.000 0.893 101 L HN 0.647 nan 8.230 nan 0.000 0.433 102 Y N -6.177 114.116 120.300 -0.012 0.000 2.725 102 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 102 Y C 1.002 176.889 175.900 -0.023 0.000 1.242 102 Y CA -1.092 57.002 58.100 -0.011 0.000 1.059 102 Y CB 0.644 39.096 38.460 -0.013 0.000 1.306 102 Y HN -0.341 nan 8.280 nan 0.000 0.454 103 K N 0.737 121.292 120.400 0.258 0.000 2.127 103 K HA -0.079 4.241 4.320 0.000 0.000 0.212 103 K C 1.346 178.013 176.600 0.110 0.000 1.050 103 K CA 2.368 58.741 56.287 0.143 0.000 0.929 103 K CB -1.657 30.917 32.500 0.123 0.000 0.715 103 K HN 1.376 nan 8.250 nan 0.000 0.457 104 G N -0.708 108.224 108.800 0.220 0.000 3.596 104 G HA2 0.341 4.301 3.960 0.000 0.000 0.274 104 G HA3 0.341 4.301 3.960 0.000 0.000 0.274 104 G C 0.319 175.202 174.900 -0.028 0.000 1.007 104 G CA 0.751 45.914 45.100 0.105 0.000 0.825 104 G HN 0.585 nan 8.290 nan 0.000 0.508 105 S N 0.706 116.161 115.700 -0.408 0.000 2.572 105 S HA 0.343 4.813 4.470 0.000 0.000 0.279 105 S C -1.069 173.349 174.600 -0.303 0.000 1.341 105 S CA -0.720 57.080 58.200 -0.667 0.000 1.043 105 S CB 1.680 64.070 63.200 -1.349 0.000 0.887 105 S HN 0.034 nan 8.310 nan 0.000 0.516 106 P HA 0.193 nan 4.420 nan 0.000 0.245 106 P C -0.266 176.969 177.300 -0.108 0.000 1.199 106 P CA 0.278 63.311 63.100 -0.112 0.000 0.807 106 P CB 0.135 31.800 31.700 -0.059 0.000 1.002 107 T N 0.474 114.949 114.554 -0.131 0.000 2.845 107 T HA 0.412 4.762 4.350 0.000 0.000 0.288 107 T C 0.468 175.109 174.700 -0.099 0.000 0.980 107 T CA -0.397 61.659 62.100 -0.073 0.000 1.071 107 T CB 0.839 69.706 68.868 -0.002 0.000 0.941 107 T HN 0.018 nan 8.240 nan 0.000 0.487 108 S N 2.312 117.972 115.700 -0.068 0.000 2.713 108 S HA 0.391 4.861 4.470 0.000 0.000 0.283 108 S C 0.923 175.525 174.600 0.003 0.000 1.161 108 S CA -0.944 57.179 58.200 -0.128 0.000 0.999 108 S CB 0.541 63.652 63.200 -0.147 0.000 1.039 108 S HN 0.714 nan 8.310 nan 0.000 0.548 109 Y N 0.538 120.711 120.300 -0.212 0.000 2.165 109 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 109 Y C 2.798 178.476 175.900 -0.369 0.000 1.155 109 Y CA 0.600 58.549 58.100 -0.252 0.000 1.164 109 Y CB -0.789 37.211 38.460 -0.768 0.000 0.978 109 Y HN 0.894 nan 8.280 nan 0.000 0.513 110 G N 0.111 108.663 108.800 -0.414 0.000 2.418 110 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 110 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 110 G C 1.276 176.003 174.900 -0.288 0.000 1.158 110 G CA 1.061 45.716 45.100 -0.742 0.000 0.771 110 G HN 0.425 nan 8.290 nan 0.000 0.545 111 E N -0.495 119.679 120.200 -0.043 0.000 2.110 111 E HA -0.091 4.259 4.350 0.000 0.000 0.193 111 E C 2.047 178.713 176.600 0.111 0.000 0.988 111 E CA 0.641 57.071 56.400 0.050 0.000 0.804 111 E CB -0.211 29.516 29.700 0.045 0.000 0.745 111 E HN 0.502 nan 8.360 nan 0.000 0.458 112 F N 1.074 121.050 119.950 0.043 0.000 2.102 112 F HA -0.231 4.296 4.527 0.000 0.000 0.298 112 F C 2.190 178.141 175.800 0.253 0.000 1.105 112 F CA 1.226 59.329 58.000 0.172 0.000 1.239 112 F CB -0.268 38.843 39.000 0.184 0.000 0.991 112 F HN 0.012 nan 8.300 nan 0.000 0.474 113 C N 0.895 120.389 119.300 0.323 0.000 2.429 113 C HA -0.165 4.295 4.460 0.000 0.000 0.277 113 C C 2.644 177.744 174.990 0.184 0.000 1.262 113 C CA 1.373 60.537 59.018 0.244 0.000 1.733 113 C CB -1.221 26.545 27.740 0.043 0.000 2.010 113 C HN 0.539 nan 8.230 nan 0.000 0.483 114 E N 0.838 121.135 120.200 0.161 0.000 2.058 114 E HA -0.268 4.082 4.350 0.000 0.000 0.194 114 E C 2.169 178.783 176.600 0.023 0.000 0.997 114 E CA 1.187 57.691 56.400 0.173 0.000 0.801 114 E CB -0.291 29.518 29.700 0.181 0.000 0.746 114 E HN 0.631 nan 8.360 nan 0.000 0.450 115 K N 0.572 120.917 120.400 -0.092 0.000 2.147 115 K HA -0.174 4.146 4.320 0.000 0.000 0.205 115 K C 1.000 177.308 176.600 -0.486 0.000 1.049 115 K CA 1.453 57.555 56.287 -0.308 0.000 0.936 115 K CB -0.015 32.218 32.500 -0.445 0.000 0.722 115 K HN 0.219 nan 8.250 nan 0.000 0.446 116 H N -1.667 117.287 119.070 -0.194 0.000 2.542 116 H HA 0.252 4.808 4.556 0.000 0.000 0.283 116 H C 0.500 175.809 175.328 -0.032 0.000 1.059 116 H CA 0.394 56.344 56.048 -0.162 0.000 1.162 116 H CB 1.246 30.822 29.762 -0.310 0.000 1.539 116 H HN 0.457 nan 8.280 nan 0.000 0.543 117 G N 1.207 110.057 108.800 0.084 0.000 2.176 117 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 117 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 117 G C -0.002 174.986 174.900 0.147 0.000 1.024 117 G CA 0.067 45.230 45.100 0.103 0.000 0.755 117 G HN 0.388 nan 8.290 nan 0.000 0.507 118 I N 0.565 121.264 120.570 0.215 0.000 2.325 118 I HA 0.245 4.415 4.170 0.000 0.000 0.291 118 I C 0.823 177.134 176.117 0.323 0.000 1.019 118 I CA -0.515 60.932 61.300 0.245 0.000 1.302 118 I CB 1.026 39.207 38.000 0.302 0.000 1.401 118 I HN -0.021 nan 8.210 nan 0.000 0.485 119 K N 7.171 127.685 120.400 0.191 0.000 2.298 119 K HA 0.469 4.789 4.320 0.000 0.000 0.280 119 K C -0.745 176.082 176.600 0.378 0.000 1.032 119 K CA 0.015 56.407 56.287 0.175 0.000 0.958 119 K CB 0.753 33.157 32.500 -0.160 0.000 0.978 119 K HN 0.475 nan 8.250 nan 0.000 0.472 120 F N -0.644 119.538 119.950 0.386 0.000 2.711 120 F HA 0.801 5.328 4.527 0.000 0.000 0.313 120 F C -1.344 174.733 175.800 0.463 0.000 1.141 120 F CA -1.106 57.177 58.000 0.473 0.000 0.941 120 F CB 1.178 40.439 39.000 0.436 0.000 1.349 120 F HN 0.509 nan 8.300 nan 0.000 0.464 121 A N 0.478 123.490 122.820 0.319 0.000 2.557 121 A HA 0.689 5.009 4.320 0.000 0.000 0.292 121 A C -2.197 175.511 177.584 0.207 0.000 1.139 121 A CA -0.827 51.212 52.037 0.003 0.000 0.665 121 A CB 1.408 20.171 19.000 -0.395 0.000 1.285 121 A HN 0.743 nan 8.150 nan 0.000 0.433 122 D N 0.275 120.727 120.400 0.086 0.000 2.342 122 D HA 0.519 5.159 4.640 0.000 0.000 0.243 122 D C 0.056 176.367 176.300 0.018 0.000 1.019 122 D CA -0.215 53.863 54.000 0.131 0.000 0.864 122 D CB 1.779 42.656 40.800 0.128 0.000 1.315 122 D HN 0.651 nan 8.370 nan 0.000 0.468 123 K N -0.740 119.685 120.400 0.041 0.000 7.952 123 K HA -0.247 4.073 4.320 0.000 0.000 0.482 123 K C 0.069 176.639 176.600 -0.049 0.000 0.374 123 K CA 1.397 57.684 56.287 0.001 0.000 1.938 123 K CB -0.849 31.647 32.500 -0.007 0.000 0.742 123 K HN 0.427 nan 8.250 nan 0.000 0.896 124 L N 0.159 121.318 121.223 -0.107 0.000 2.359 124 L HA 0.522 4.862 4.340 0.000 0.000 0.256 124 L C -0.139 176.573 176.870 -0.263 0.000 1.026 124 L CA -1.155 53.590 54.840 -0.158 0.000 0.828 124 L CB 1.749 43.722 42.059 -0.143 0.000 1.406 124 L HN 0.020 nan 8.230 nan 0.000 0.413 125 I N 2.302 122.702 120.570 -0.283 0.000 2.471 125 I HA 0.138 4.308 4.170 0.000 0.000 0.286 125 I C -1.960 173.873 176.117 -0.474 0.000 1.079 125 I CA -1.374 59.684 61.300 -0.403 0.000 1.398 125 I CB 0.779 38.649 38.000 -0.216 0.000 1.403 125 I HN 0.237 nan 8.210 nan 0.000 0.530 126 P HA 0.007 nan 4.420 nan 0.000 0.266 126 P C 0.349 177.443 177.300 -0.343 0.000 1.195 126 P CA -0.031 62.698 63.100 -0.619 0.000 0.768 126 P CB 0.915 32.044 31.700 -0.950 0.000 0.838 127 A N 3.555 126.256 122.820 -0.198 0.000 1.940 127 A HA -0.245 4.075 4.320 0.000 0.000 0.219 127 A C 1.758 179.324 177.584 -0.031 0.000 1.176 127 A CA 1.787 53.767 52.037 -0.095 0.000 0.631 127 A CB -0.952 18.004 19.000 -0.073 0.000 0.814 127 A HN 0.608 nan 8.150 nan 0.000 0.446 128 E N -0.819 119.366 120.200 -0.025 0.000 2.110 128 E HA -0.211 4.139 4.350 0.000 0.000 0.193 128 E C 1.607 178.333 176.600 0.211 0.000 0.988 128 E CA 1.338 57.784 56.400 0.077 0.000 0.804 128 E CB -0.349 29.405 29.700 0.091 0.000 0.745 128 E HN 0.832 nan 8.360 nan 0.000 0.458 129 W N 0.748 122.028 121.300 -0.033 0.000 2.358 129 W HA -0.010 4.650 4.660 0.000 0.000 0.303 129 W C 2.043 178.544 176.519 -0.029 0.000 1.208 129 W CA 0.347 57.676 57.345 -0.028 0.000 1.274 129 W CB -1.035 28.406 29.460 -0.031 0.000 1.138 129 W HN 0.061 nan 8.180 nan 0.000 0.515 130 I N 0.380 121.070 120.570 0.202 0.000 2.335 130 I HA -0.296 3.874 4.170 0.000 0.000 0.251 130 I C 1.992 178.148 176.117 0.064 0.000 1.129 130 I CA 1.492 62.850 61.300 0.096 0.000 1.402 130 I CB -0.490 37.531 38.000 0.036 0.000 1.069 130 I HN -0.066 nan 8.210 nan 0.000 0.424 131 K N 0.532 120.972 120.400 0.065 0.000 2.418 131 K HA 0.038 4.358 4.320 0.000 0.000 0.195 131 K C 0.284 176.909 176.600 0.042 0.000 1.035 131 K CA 0.159 56.472 56.287 0.043 0.000 1.003 131 K CB -0.020 32.500 32.500 0.034 0.000 0.793 131 K HN 0.364 nan 8.250 nan 0.000 0.494 132 E N 2.869 123.103 120.200 0.056 0.000 2.442 132 E HA -0.007 4.343 4.350 0.000 0.000 0.262 132 E C -2.269 174.342 176.600 0.018 0.000 1.004 132 E CA -1.587 54.834 56.400 0.035 0.000 0.928 132 E CB 0.184 29.900 29.700 0.025 0.000 0.937 132 E HN 0.062 nan 8.360 nan 0.000 0.446 133 P HA -0.086 nan 4.420 nan 0.000 0.266 133 P C -0.511 176.791 177.300 0.003 0.000 1.195 133 P CA 0.227 63.331 63.100 0.008 0.000 0.768 133 P CB 0.604 32.308 31.700 0.007 0.000 0.838 134 K N 3.290 123.693 120.400 0.005 0.000 2.469 134 K HA 0.047 4.367 4.320 0.000 0.000 0.274 134 K C 0.355 176.958 176.600 0.004 0.000 0.983 134 K CA 0.086 56.376 56.287 0.004 0.000 0.974 134 K CB 0.296 32.803 32.500 0.010 0.000 0.913 134 K HN 0.526 nan 8.250 nan 0.000 0.493 135 K N 0.237 120.637 120.400 0.001 0.000 2.512 135 K HA 0.364 4.684 4.320 0.000 0.000 0.263 135 K C -0.910 175.696 176.600 0.008 0.000 0.966 135 K CA -1.008 55.281 56.287 0.003 0.000 0.851 135 K CB 1.227 33.723 32.500 -0.007 0.000 1.395 135 K HN 0.521 nan 8.250 nan 0.000 0.440 136 E N 1.020 121.230 120.200 0.015 0.000 2.373 136 E HA 0.349 4.699 4.350 0.000 0.000 0.267 136 E C -0.607 175.978 176.600 -0.025 0.000 1.032 136 E CA -0.638 55.778 56.400 0.027 0.000 0.889 136 E CB 0.827 30.550 29.700 0.038 0.000 0.984 136 E HN 0.391 nan 8.360 nan 0.000 0.425 137 V N 4.932 124.799 119.914 -0.079 0.000 2.417 137 V HA 0.426 4.546 4.120 0.000 0.000 0.291 137 V C -2.005 173.883 176.094 -0.343 0.000 1.024 137 V CA -1.483 60.615 62.300 -0.336 0.000 0.861 137 V CB 2.014 33.324 31.823 -0.855 0.000 0.985 137 V HN 0.821 nan 8.190 nan 0.000 0.436 138 P HA 0.167 nan 4.420 nan 0.000 0.237 138 P C 0.558 177.804 177.300 -0.091 0.000 1.788 138 P CA -0.053 62.997 63.100 -0.083 0.000 1.061 138 P CB -0.144 31.538 31.700 -0.030 0.000 1.967 139 F N 1.680 121.658 119.950 0.048 0.000 2.408 139 F HA -0.172 4.355 4.527 0.000 0.000 0.300 139 F C 2.177 177.990 175.800 0.022 0.000 1.090 139 F CA 1.209 59.233 58.000 0.041 0.000 1.427 139 F CB -0.517 38.505 39.000 0.037 0.000 1.070 139 F HN 0.216 nan 8.300 nan 0.000 0.549 140 D N 0.616 121.125 120.400 0.182 0.000 2.219 140 D HA -0.183 4.457 4.640 0.000 0.000 0.205 140 D C 1.645 177.990 176.300 0.076 0.000 0.970 140 D CA 0.940 55.008 54.000 0.113 0.000 0.851 140 D CB -0.558 40.295 40.800 0.088 0.000 0.943 140 D HN 0.331 nan 8.370 nan 0.000 0.488 141 R N -0.666 119.866 120.500 0.053 0.000 2.310 141 R HA 0.201 4.541 4.340 0.000 0.000 0.202 141 R C -0.021 176.267 176.300 -0.021 0.000 0.933 141 R CA -0.244 55.875 56.100 0.031 0.000 1.054 141 R CB 0.304 30.628 30.300 0.040 0.000 0.985 141 R HN 0.101 nan 8.270 nan 0.000 0.489 142 L N 0.404 121.627 121.223 0.001 0.000 2.331 142 L HA 0.463 4.803 4.340 0.000 0.000 0.268 142 L C 0.186 177.080 176.870 0.040 0.000 1.015 142 L CA -0.561 54.272 54.840 -0.011 0.000 0.807 142 L CB 1.094 43.165 42.059 0.021 0.000 1.293 142 L HN -0.139 nan 8.230 nan 0.000 0.451 143 K N 0.425 120.838 120.400 0.021 0.000 2.376 143 K HA 0.878 5.198 4.320 0.000 0.000 0.257 143 K C -0.035 176.587 176.600 0.036 0.000 0.939 143 K CA -0.346 55.957 56.287 0.027 0.000 0.809 143 K CB 0.866 33.371 32.500 0.007 0.000 1.121 143 K HN 0.774 nan 8.250 nan 0.000 0.425 144 R N 0.953 121.478 120.500 0.042 0.000 2.679 144 R HA 0.702 5.042 4.340 0.000 0.000 0.269 144 R C 1.019 177.327 176.300 0.013 0.000 1.076 144 R CA 0.507 56.628 56.100 0.035 0.000 1.160 144 R CB -0.716 29.595 30.300 0.018 0.000 1.054 144 R HN 1.514 nan 8.270 nan 0.000 0.507 145 K N 0.000 120.405 120.400 0.008 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 145 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543