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 2vfa_1_A DATA FIRST_RESID 15 DATA SEQUENCE DPVFVKDDDG YDLDSFMIPA HYKKYLTKVL VPNGVIKNRI EKLARDVMKE DATA SEQUENCE MGGHHIVALC VLKGGYKFFA DLLDYIKALN RNSDRSIPMT VDFIRXXXXX DATA SEQUENCE XXXXXXXXKV IGGDDLSTLT GKNVLIVEDI IDTGKTMQTL LSLVRQYNPK DATA SEQUENCE MVKVACLFIK RTPLWNGFKA DFVGFSIPDH FVVGYSLDYN EIFRDLDHCC DATA SEQUENCE LVNDEGKKK 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.249 176.300 -0.085 0.000 2.045 15 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 15 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 16 P HA 0.256 nan 4.420 nan 0.000 0.274 16 P C -0.404 176.838 177.300 -0.098 0.000 1.246 16 P CA -0.516 62.500 63.100 -0.140 0.000 0.795 16 P CB 0.616 32.245 31.700 -0.118 0.000 1.006 17 V N 1.823 121.625 119.914 -0.188 0.000 2.555 17 V HA 0.048 4.168 4.120 -0.000 0.000 0.286 17 V C 0.340 176.513 176.094 0.132 0.000 1.044 17 V CA -0.080 62.194 62.300 -0.043 0.000 1.026 17 V CB -0.296 31.447 31.823 -0.134 0.000 0.981 17 V HN 0.422 nan 8.190 nan 0.000 0.480 18 F N 5.692 125.658 119.950 0.027 0.000 2.368 18 F HA 0.416 4.943 4.527 -0.000 0.000 0.362 18 F C 0.230 176.071 175.800 0.068 0.000 1.137 18 F CA -0.329 57.690 58.000 0.032 0.000 1.161 18 F CB 0.847 39.844 39.000 -0.006 0.000 1.265 18 F HN 0.269 nan 8.300 nan 0.000 0.530 19 V N 5.888 125.693 119.914 -0.181 0.000 2.339 19 V HA 0.116 4.235 4.120 -0.000 0.000 0.261 19 V C 0.330 176.266 176.094 -0.264 0.000 1.058 19 V CA -0.691 61.542 62.300 -0.111 0.000 0.897 19 V CB 0.053 31.846 31.823 -0.050 0.000 1.052 19 V HN 0.546 nan 8.190 nan 0.000 0.480 20 K N 2.611 122.965 120.400 -0.076 0.000 2.344 20 K HA 0.020 4.340 4.320 -0.000 0.000 0.260 20 K C 1.047 177.619 176.600 -0.046 0.000 0.988 20 K CA -0.223 56.058 56.287 -0.009 0.000 0.909 20 K CB 0.522 33.096 32.500 0.124 0.000 0.968 20 K HN 0.799 nan 8.250 nan 0.000 0.505 21 D N 1.575 121.969 120.400 -0.010 0.000 2.103 21 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 21 D C 1.272 177.588 176.300 0.025 0.000 0.997 21 D CA 2.174 56.178 54.000 0.007 0.000 0.833 21 D CB -0.335 40.482 40.800 0.029 0.000 0.961 21 D HN 0.788 nan 8.370 nan 0.000 0.447 22 D N -0.140 120.269 120.400 0.015 0.000 2.328 22 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 22 D C -0.056 176.224 176.300 -0.035 0.000 1.066 22 D CA -0.272 53.726 54.000 -0.003 0.000 0.861 22 D CB -0.422 40.377 40.800 -0.002 0.000 0.912 22 D HN 0.014 nan 8.370 nan 0.000 0.521 23 D N -0.439 119.938 120.400 -0.038 0.000 2.399 23 D HA 0.485 5.125 4.640 -0.000 0.000 0.241 23 D C 0.687 176.920 176.300 -0.111 0.000 1.133 23 D CA 1.164 55.117 54.000 -0.079 0.000 0.890 23 D CB 0.656 41.427 40.800 -0.049 0.000 1.201 23 D HN 0.279 nan 8.370 nan 0.000 0.432 24 G N 0.726 109.389 108.800 -0.229 0.000 2.343 24 G HA2 0.268 4.227 3.960 -0.000 0.000 0.289 24 G HA3 0.268 4.227 3.960 -0.000 0.000 0.289 24 G C -2.011 172.643 174.900 -0.411 0.000 1.295 24 G CA -0.916 44.057 45.100 -0.213 0.000 0.869 24 G HN 0.370 nan 8.290 nan 0.000 0.522 25 Y N -0.328 119.981 120.300 0.015 0.000 2.553 25 Y HA 0.573 5.123 4.550 -0.000 0.000 0.347 25 Y C -0.007 175.874 175.900 -0.033 0.000 1.019 25 Y CA -0.699 57.410 58.100 0.015 0.000 1.032 25 Y CB 2.166 40.720 38.460 0.157 0.000 1.284 25 Y HN 0.658 nan 8.280 nan 0.000 0.466 26 D N 0.556 120.999 120.400 0.072 0.000 2.382 26 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 26 D C 0.613 176.901 176.300 -0.019 0.000 1.146 26 D CA 0.257 54.253 54.000 -0.006 0.000 0.897 26 D CB 1.219 41.987 40.800 -0.053 0.000 1.197 26 D HN 0.497 nan 8.370 nan 0.000 0.432 27 L N 1.743 122.955 121.223 -0.017 0.000 2.201 27 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 27 L C 1.590 178.437 176.870 -0.038 0.000 1.105 27 L CA 1.094 55.928 54.840 -0.009 0.000 0.775 27 L CB -0.263 41.800 42.059 0.006 0.000 0.913 27 L HN 0.417 nan 8.230 nan 0.000 0.440 28 D N -1.494 118.865 120.400 -0.067 0.000 2.349 28 D HA -0.015 4.625 4.640 -0.000 0.000 0.215 28 D C 2.195 178.395 176.300 -0.166 0.000 1.016 28 D CA 0.415 54.365 54.000 -0.083 0.000 0.870 28 D CB 0.265 41.026 40.800 -0.064 0.000 0.917 28 D HN 0.139 nan 8.370 nan 0.000 0.524 29 S N 0.063 115.591 115.700 -0.288 0.000 2.383 29 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 29 S C 0.498 174.586 174.600 -0.853 0.000 1.026 29 S CA 0.868 58.696 58.200 -0.621 0.000 0.981 29 S CB 0.160 62.852 63.200 -0.847 0.000 0.818 29 S HN 0.113 nan 8.310 nan 0.000 0.472 30 F N -0.702 119.155 119.950 -0.156 0.000 2.679 30 F HA 0.584 5.111 4.527 -0.001 0.000 0.341 30 F C -0.080 175.659 175.800 -0.102 0.000 1.095 30 F CA -1.566 56.314 58.000 -0.200 0.000 1.004 30 F CB 0.419 39.115 39.000 -0.507 0.000 1.388 30 F HN -0.170 nan 8.300 nan 0.000 0.505 31 M N 2.302 122.042 119.600 0.234 0.000 2.350 31 M HA 0.371 4.851 4.480 -0.000 0.000 0.338 31 M C -1.268 175.190 176.300 0.264 0.000 1.559 31 M CA 0.678 56.105 55.300 0.212 0.000 1.217 31 M CB -0.751 31.978 32.600 0.215 0.000 1.808 31 M HN 0.303 nan 8.290 nan 0.000 0.458 32 I N 7.332 128.005 120.570 0.171 0.000 2.499 32 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 32 I C -2.135 174.050 176.117 0.113 0.000 1.048 32 I CA -2.134 59.282 61.300 0.192 0.000 1.062 32 I CB 2.067 40.171 38.000 0.173 0.000 1.238 32 I HN 0.479 nan 8.210 nan 0.000 0.426 33 P HA 0.049 nan 4.420 nan 0.000 0.265 33 P C 0.567 177.699 177.300 -0.280 0.000 1.193 33 P CA 0.024 63.036 63.100 -0.147 0.000 0.765 33 P CB 0.914 32.416 31.700 -0.330 0.000 0.823 34 A N 3.533 126.209 122.820 -0.241 0.000 1.917 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 34 A C 1.744 179.256 177.584 -0.119 0.000 1.182 34 A CA 2.260 54.224 52.037 -0.122 0.000 0.633 34 A CB -1.699 17.279 19.000 -0.037 0.000 0.819 34 A HN 0.828 nan 8.150 nan 0.000 0.448 35 H N -3.962 115.051 119.070 -0.096 0.000 2.495 35 H HA 0.016 4.572 4.556 -0.000 0.000 0.287 35 H C 1.470 176.880 175.328 0.138 0.000 1.033 35 H CA 1.250 57.270 56.048 -0.048 0.000 1.307 35 H CB -0.510 29.190 29.762 -0.104 0.000 1.401 35 H HN 0.514 nan 8.280 nan 0.000 0.555 36 Y N 1.809 122.187 120.300 0.130 0.000 2.395 36 Y HA 0.033 4.583 4.550 -0.000 0.000 0.293 36 Y C 2.042 178.135 175.900 0.322 0.000 1.123 36 Y CA 0.194 58.535 58.100 0.401 0.000 1.227 36 Y CB -0.078 38.585 38.460 0.339 0.000 1.012 36 Y HN 0.128 nan 8.280 nan 0.000 0.552 37 K N 0.177 120.732 120.400 0.258 0.000 2.160 37 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 37 K C 2.223 178.863 176.600 0.066 0.000 1.047 37 K CA 1.402 57.768 56.287 0.132 0.000 0.930 37 K CB -0.378 32.155 32.500 0.054 0.000 0.720 37 K HN 0.103 nan 8.250 nan 0.000 0.450 38 K N 0.317 120.697 120.400 -0.035 0.000 2.360 38 K HA -0.120 4.199 4.320 -0.000 0.000 0.201 38 K C 1.345 177.771 176.600 -0.291 0.000 1.046 38 K CA 0.996 57.129 56.287 -0.257 0.000 0.945 38 K CB -0.289 31.911 32.500 -0.501 0.000 0.750 38 K HN 0.411 nan 8.250 nan 0.000 0.464 39 Y N -0.834 119.577 120.300 0.184 0.000 2.467 39 Y HA 0.428 4.978 4.550 -0.001 0.000 0.250 39 Y C 0.448 176.427 175.900 0.131 0.000 1.155 39 Y CA -0.506 57.719 58.100 0.208 0.000 1.249 39 Y CB 0.557 39.252 38.460 0.393 0.000 1.146 39 Y HN -0.035 nan 8.280 nan 0.000 0.524 40 L N -0.954 120.372 121.223 0.172 0.000 2.342 40 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 40 L C 0.722 177.602 176.870 0.018 0.000 1.008 40 L CA -0.365 54.508 54.840 0.055 0.000 0.818 40 L CB 2.082 44.151 42.059 0.017 0.000 1.296 40 L HN -0.108 nan 8.230 nan 0.000 0.427 41 T N 0.013 114.557 114.554 -0.016 0.000 2.837 41 T HA 0.082 4.432 4.350 -0.000 0.000 0.248 41 T C 0.159 174.842 174.700 -0.029 0.000 1.033 41 T CA 0.690 62.772 62.100 -0.030 0.000 1.150 41 T CB 0.182 69.014 68.868 -0.060 0.000 0.865 41 T HN 0.673 nan 8.240 nan 0.000 0.425 42 K N -0.278 120.101 120.400 -0.034 0.000 2.617 42 K HA 0.564 4.884 4.320 -0.000 0.000 0.293 42 K C -1.896 174.703 176.600 -0.002 0.000 1.034 42 K CA -0.904 55.377 56.287 -0.009 0.000 0.884 42 K CB 1.205 33.699 32.500 -0.010 0.000 1.541 42 K HN -0.144 nan 8.250 nan 0.000 0.409 43 V N 2.550 122.501 119.914 0.062 0.000 2.432 43 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 43 V C 1.179 177.352 176.094 0.132 0.000 1.043 43 V CA -0.564 61.785 62.300 0.081 0.000 0.925 43 V CB 0.968 32.869 31.823 0.131 0.000 0.985 43 V HN 0.697 nan 8.190 nan 0.000 0.466 44 L N 4.317 125.553 121.223 0.022 0.000 2.121 44 L HA 0.215 4.555 4.340 -0.000 0.000 0.200 44 L C 0.138 177.031 176.870 0.038 0.000 1.077 44 L CA 1.080 55.921 54.840 0.002 0.000 0.766 44 L CB 0.516 42.500 42.059 -0.125 0.000 0.931 44 L HN 0.441 nan 8.230 nan 0.000 0.452 45 V N 0.392 120.241 119.914 -0.108 0.000 2.482 45 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 45 V C -2.445 173.504 176.094 -0.242 0.000 1.026 45 V CA -1.634 60.536 62.300 -0.217 0.000 0.856 45 V CB 1.347 32.863 31.823 -0.512 0.000 1.001 45 V HN 0.035 nan 8.190 nan 0.000 0.424 46 P HA 0.133 nan 4.420 nan 0.000 0.272 46 P C 0.973 178.148 177.300 -0.208 0.000 1.223 46 P CA -0.083 62.786 63.100 -0.386 0.000 0.784 46 P CB 0.626 31.701 31.700 -1.043 0.000 0.923 47 N N 2.033 120.695 118.700 -0.063 0.000 2.091 47 N HA -0.182 4.557 4.740 -0.000 0.000 0.193 47 N C 1.854 177.283 175.510 -0.136 0.000 1.021 47 N CA 2.260 55.194 53.050 -0.192 0.000 0.862 47 N CB -0.654 37.660 38.487 -0.289 0.000 1.018 47 N HN 0.559 nan 8.380 nan 0.000 0.429 48 G N 0.671 109.390 108.800 -0.134 0.000 2.422 48 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.218 48 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.218 48 G C 1.786 176.651 174.900 -0.058 0.000 1.146 48 G CA 1.049 46.099 45.100 -0.084 0.000 0.769 48 G HN 0.268 nan 8.290 nan 0.000 0.547 49 V N 1.152 121.012 119.914 -0.089 0.000 2.307 49 V HA -0.141 3.978 4.120 -0.000 0.000 0.245 49 V C 2.741 178.909 176.094 0.124 0.000 1.045 49 V CA 1.467 63.781 62.300 0.024 0.000 1.024 49 V CB -0.545 31.292 31.823 0.023 0.000 0.651 49 V HN 0.367 nan 8.190 nan 0.000 0.449 50 I N -0.178 120.389 120.570 -0.005 0.000 2.091 50 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 50 I C 2.654 178.786 176.117 0.025 0.000 1.061 50 I CA 1.875 63.164 61.300 -0.019 0.000 1.317 50 I CB -0.409 37.362 38.000 -0.381 0.000 1.031 50 I HN 0.210 nan 8.210 nan 0.000 0.401 51 K N 0.827 121.240 120.400 0.021 0.000 2.020 51 K HA -0.210 4.109 4.320 -0.000 0.000 0.212 51 K C 1.843 178.458 176.600 0.024 0.000 1.050 51 K CA 1.808 58.163 56.287 0.113 0.000 0.929 51 K CB -0.386 32.194 32.500 0.133 0.000 0.714 51 K HN 0.218 nan 8.250 nan 0.000 0.443 52 N N 0.014 118.707 118.700 -0.010 0.000 2.104 52 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 52 N C 1.734 177.169 175.510 -0.126 0.000 1.024 52 N CA 1.158 54.164 53.050 -0.073 0.000 0.853 52 N CB -0.193 38.275 38.487 -0.030 0.000 1.008 52 N HN 0.067 nan 8.380 nan 0.000 0.424 53 R N 1.053 121.501 120.500 -0.086 0.000 2.090 53 R HA 0.177 4.516 4.340 -0.000 0.000 0.228 53 R C 2.040 178.236 176.300 -0.172 0.000 1.110 53 R CA 0.782 56.765 56.100 -0.194 0.000 0.973 53 R CB -0.634 29.428 30.300 -0.397 0.000 0.869 53 R HN 0.236 nan 8.270 nan 0.000 0.440 54 I N 0.573 121.098 120.570 -0.074 0.000 2.286 54 I HA -0.243 3.926 4.170 -0.000 0.000 0.248 54 I C 2.356 178.374 176.117 -0.166 0.000 1.115 54 I CA 1.593 62.909 61.300 0.027 0.000 1.392 54 I CB -0.376 37.775 38.000 0.251 0.000 1.065 54 I HN 0.407 nan 8.210 nan 0.000 0.418 55 E N 1.067 120.971 120.200 -0.493 0.000 2.085 55 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 55 E C 2.191 178.574 176.600 -0.362 0.000 0.994 55 E CA 1.167 57.080 56.400 -0.812 0.000 0.801 55 E CB 0.132 29.297 29.700 -0.891 0.000 0.743 55 E HN 0.207 nan 8.360 nan 0.000 0.453 56 K N 0.570 120.823 120.400 -0.244 0.000 2.103 56 K HA -0.058 4.261 4.320 -0.000 0.000 0.204 56 K C 2.293 178.821 176.600 -0.120 0.000 1.052 56 K CA 0.461 56.654 56.287 -0.157 0.000 0.945 56 K CB -0.254 32.165 32.500 -0.135 0.000 0.722 56 K HN 0.228 nan 8.250 nan 0.000 0.443 57 L N 0.434 121.590 121.223 -0.111 0.000 2.012 57 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 57 L C 2.570 179.342 176.870 -0.164 0.000 1.073 57 L CA 1.537 56.330 54.840 -0.079 0.000 0.748 57 L CB -0.666 41.393 42.059 0.000 0.000 0.891 57 L HN 0.126 nan 8.230 nan 0.000 0.431 58 A N -0.154 122.593 122.820 -0.122 0.000 1.908 58 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 58 A C 2.471 179.977 177.584 -0.131 0.000 1.181 58 A CA 1.649 53.620 52.037 -0.110 0.000 0.627 58 A CB -0.591 18.409 19.000 0.000 0.000 0.818 58 A HN 0.309 nan 8.150 nan 0.000 0.445 59 R N 0.159 120.589 120.500 -0.116 0.000 2.081 59 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 59 R C 1.141 177.390 176.300 -0.086 0.000 1.131 59 R CA 2.070 58.118 56.100 -0.086 0.000 0.960 59 R CB -0.738 29.516 30.300 -0.076 0.000 0.856 59 R HN 0.467 nan 8.270 nan 0.000 0.436 60 D N 0.218 120.556 120.400 -0.102 0.000 2.117 60 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 60 D C 2.042 178.209 176.300 -0.222 0.000 0.987 60 D CA 1.018 54.995 54.000 -0.038 0.000 0.829 60 D CB -0.197 40.678 40.800 0.125 0.000 0.961 60 D HN 0.055 nan 8.370 nan 0.000 0.460 61 V N 1.155 120.717 119.914 -0.588 0.000 2.287 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 61 V C 2.455 178.413 176.094 -0.228 0.000 1.053 61 V CA 1.292 63.182 62.300 -0.684 0.000 1.027 61 V CB -0.306 31.169 31.823 -0.581 0.000 0.646 61 V HN 0.214 nan 8.190 nan 0.000 0.447 62 M N 0.062 119.576 119.600 -0.143 0.000 2.175 62 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 62 M C 2.511 178.802 176.300 -0.014 0.000 1.063 62 M CA 2.252 57.517 55.300 -0.058 0.000 1.119 62 M CB -1.295 31.278 32.600 -0.046 0.000 1.377 62 M HN 0.517 nan 8.290 nan 0.000 0.415 63 K N 0.449 120.846 120.400 -0.005 0.000 2.097 63 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 63 K C 1.769 178.406 176.600 0.061 0.000 1.049 63 K CA 1.474 57.779 56.287 0.030 0.000 0.933 63 K CB -0.624 31.900 32.500 0.039 0.000 0.717 63 K HN 0.465 nan 8.250 nan 0.000 0.442 64 E N -0.948 119.309 120.200 0.096 0.000 2.216 64 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 64 E C 1.891 178.563 176.600 0.120 0.000 0.973 64 E CA 1.053 57.541 56.400 0.147 0.000 0.851 64 E CB 0.376 30.262 29.700 0.309 0.000 0.804 64 E HN 0.703 nan 8.360 nan 0.000 0.477 65 M N -0.873 118.781 119.600 0.090 0.000 2.304 65 M HA 0.247 4.727 4.480 -0.000 0.000 0.281 65 M C 1.804 178.146 176.300 0.070 0.000 1.014 65 M CA 0.305 55.657 55.300 0.087 0.000 1.054 65 M CB 0.687 33.336 32.600 0.082 0.000 1.551 65 M HN -0.053 nan 8.290 nan 0.000 0.548 66 G N 0.760 109.585 108.800 0.041 0.000 2.708 66 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.210 66 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.210 66 G C 1.348 176.273 174.900 0.041 0.000 1.141 66 G CA 0.799 45.915 45.100 0.026 0.000 0.788 66 G HN 0.567 nan 8.290 nan 0.000 0.531 67 G N -1.286 107.557 108.800 0.072 0.000 2.572 67 G HA2 0.227 4.186 3.960 -0.000 0.000 0.216 67 G HA3 0.227 4.186 3.960 -0.000 0.000 0.216 67 G C 0.339 175.328 174.900 0.148 0.000 1.133 67 G CA 0.235 45.388 45.100 0.088 0.000 0.791 67 G HN 0.551 nan 8.290 nan 0.000 0.538 68 H N -2.244 116.849 119.070 0.037 0.000 3.016 68 H HA 0.396 4.951 4.556 -0.000 0.000 0.362 68 H C -0.511 174.873 175.328 0.094 0.000 1.233 68 H CA -1.025 55.058 56.048 0.059 0.000 1.124 68 H CB 1.011 30.808 29.762 0.059 0.000 1.850 68 H HN 0.167 nan 8.280 nan 0.000 0.549 69 H N 2.474 121.289 119.070 -0.425 0.000 3.219 69 H HA -0.024 4.532 4.556 -0.001 0.000 0.283 69 H C -0.345 174.975 175.328 -0.012 0.000 0.894 69 H CA 0.499 56.422 56.048 -0.207 0.000 1.406 69 H CB 0.114 29.718 29.762 -0.264 0.000 1.349 69 H HN 0.318 nan 8.280 nan 0.000 0.550 70 I N 6.211 126.945 120.570 0.272 0.000 2.354 70 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 70 I C -0.532 175.708 176.117 0.206 0.000 0.989 70 I CA -0.626 60.782 61.300 0.181 0.000 1.188 70 I CB 1.779 39.816 38.000 0.062 0.000 1.342 70 I HN 0.345 nan 8.210 nan 0.000 0.457 71 V N 7.231 127.198 119.914 0.088 0.000 2.326 71 V HA 0.693 4.813 4.120 -0.000 0.000 0.281 71 V C 0.098 176.163 176.094 -0.048 0.000 1.015 71 V CA -0.315 61.991 62.300 0.009 0.000 0.823 71 V CB 1.226 33.014 31.823 -0.057 0.000 1.009 71 V HN 0.794 nan 8.190 nan 0.000 0.436 72 A N 7.322 130.086 122.820 -0.094 0.000 2.362 72 A HA 0.736 5.056 4.320 -0.000 0.000 0.276 72 A C -0.775 176.668 177.584 -0.235 0.000 1.153 72 A CA -0.351 51.601 52.037 -0.142 0.000 0.813 72 A CB 0.527 19.427 19.000 -0.167 0.000 1.081 72 A HN 0.798 nan 8.150 nan 0.000 0.507 73 L N 3.312 124.422 121.223 -0.188 0.000 2.277 73 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 73 L C -0.544 176.183 176.870 -0.239 0.000 1.028 73 L CA -0.086 54.623 54.840 -0.220 0.000 0.835 73 L CB 0.694 42.689 42.059 -0.108 0.000 1.215 73 L HN 0.727 nan 8.230 nan 0.000 0.425 74 C N 3.459 122.485 119.300 -0.457 0.000 2.325 74 C HA 0.467 4.927 4.460 -0.000 0.000 0.347 74 C C 0.592 175.451 174.990 -0.218 0.000 1.263 74 C CA -1.180 57.502 59.018 -0.561 0.000 1.806 74 C CB 0.491 27.477 27.740 -1.256 0.000 2.405 74 C HN 0.461 nan 8.230 nan 0.000 0.537 75 V N 6.025 125.969 119.914 0.049 0.000 2.405 75 V HA 0.145 4.264 4.120 -0.000 0.000 0.264 75 V C 0.276 176.590 176.094 0.366 0.000 1.048 75 V CA -0.045 62.375 62.300 0.200 0.000 0.966 75 V CB 0.239 32.197 31.823 0.225 0.000 1.015 75 V HN 0.677 nan 8.190 nan 0.000 0.477 76 L N 6.217 127.609 121.223 0.282 0.000 2.407 76 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 76 L C 1.052 178.079 176.870 0.261 0.000 1.110 76 L CA 0.300 55.335 54.840 0.326 0.000 0.863 76 L CB 0.134 42.320 42.059 0.212 0.000 1.207 76 L HN 0.661 nan 8.230 nan 0.000 0.454 77 K N 2.024 122.601 120.400 0.295 0.000 2.447 77 K HA 0.243 4.563 4.320 -0.000 0.000 0.205 77 K C 0.823 177.542 176.600 0.199 0.000 1.059 77 K CA 0.209 56.618 56.287 0.204 0.000 1.065 77 K CB 1.163 33.779 32.500 0.192 0.000 0.885 77 K HN 0.836 nan 8.250 nan 0.000 0.545 78 G N 1.201 110.138 108.800 0.228 0.000 2.203 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.231 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.231 78 G C 0.095 175.114 174.900 0.198 0.000 1.058 78 G CA -0.150 45.082 45.100 0.221 0.000 0.781 78 G HN 0.367 nan 8.290 nan 0.000 0.496 79 G N -0.085 108.810 108.800 0.159 0.000 4.713 79 G HA2 0.585 4.545 3.960 -0.000 0.000 0.318 79 G HA3 0.585 4.545 3.960 -0.000 0.000 0.318 79 G C 0.573 175.304 174.900 -0.281 0.000 1.435 79 G CA 0.324 45.388 45.100 -0.061 0.000 0.965 79 G HN 0.965 nan 8.290 nan 0.000 0.542 80 Y N 0.148 120.384 120.300 -0.106 0.000 2.373 80 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 80 Y C 2.166 178.007 175.900 -0.098 0.000 1.129 80 Y CA 0.958 59.067 58.100 0.014 0.000 1.226 80 Y CB 0.022 38.517 38.460 0.059 0.000 1.000 80 Y HN 0.248 nan 8.280 nan 0.000 0.549 81 K N 0.012 119.861 120.400 -0.917 0.000 2.026 81 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 81 K C 1.891 178.277 176.600 -0.357 0.000 1.048 81 K CA 1.633 57.384 56.287 -0.893 0.000 0.929 81 K CB -0.497 31.103 32.500 -1.500 0.000 0.713 81 K HN 0.355 nan 8.250 nan 0.000 0.439 82 F N 0.913 120.662 119.950 -0.336 0.000 2.102 82 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 82 F C 1.437 177.271 175.800 0.056 0.000 1.105 82 F CA 1.356 59.370 58.000 0.023 0.000 1.239 82 F CB -0.636 38.364 39.000 0.001 0.000 0.991 82 F HN -0.016 nan 8.300 nan 0.000 0.474 83 F N 0.548 120.419 119.950 -0.132 0.000 2.065 83 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 83 F C 2.725 178.455 175.800 -0.116 0.000 1.112 83 F CA 0.928 58.815 58.000 -0.188 0.000 1.212 83 F CB -1.262 37.779 39.000 0.068 0.000 0.975 83 F HN 0.100 nan 8.300 nan 0.000 0.476 84 A N 0.282 123.196 122.820 0.158 0.000 1.892 84 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 84 A C 1.885 179.475 177.584 0.009 0.000 1.188 84 A CA 2.311 54.400 52.037 0.087 0.000 0.631 84 A CB -0.870 18.176 19.000 0.077 0.000 0.822 84 A HN 0.326 nan 8.150 nan 0.000 0.447 85 D N -0.398 120.015 120.400 0.023 0.000 2.123 85 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 85 D C 2.002 178.341 176.300 0.064 0.000 0.976 85 D CA 0.772 54.792 54.000 0.034 0.000 0.831 85 D CB -0.387 40.546 40.800 0.221 0.000 0.974 85 D HN 0.390 nan 8.370 nan 0.000 0.469 86 L N 0.411 121.643 121.223 0.016 0.000 1.989 86 L HA -0.197 4.142 4.340 -0.000 0.000 0.211 86 L C 2.212 179.078 176.870 -0.008 0.000 1.071 86 L CA 0.946 55.773 54.840 -0.022 0.000 0.749 86 L CB -0.140 41.703 42.059 -0.361 0.000 0.890 86 L HN 0.047 nan 8.230 nan 0.000 0.431 87 L N -0.057 121.138 121.223 -0.046 0.000 2.042 87 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 87 L C 2.186 179.031 176.870 -0.041 0.000 1.076 87 L CA 1.715 56.533 54.840 -0.037 0.000 0.749 87 L CB -1.264 40.784 42.059 -0.018 0.000 0.893 87 L HN 0.270 nan 8.230 nan 0.000 0.432 88 D N -1.742 118.608 120.400 -0.083 0.000 2.104 88 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 88 D C 2.181 178.383 176.300 -0.163 0.000 0.994 88 D CA 1.379 55.280 54.000 -0.166 0.000 0.830 88 D CB -0.107 40.518 40.800 -0.293 0.000 0.959 88 D HN 0.287 nan 8.370 nan 0.000 0.452 89 Y N 0.387 120.677 120.300 -0.017 0.000 2.200 89 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 89 Y C 2.302 178.179 175.900 -0.039 0.000 1.137 89 Y CA 0.324 58.411 58.100 -0.023 0.000 1.163 89 Y CB -0.356 38.092 38.460 -0.019 0.000 0.988 89 Y HN 0.024 nan 8.280 nan 0.000 0.518 90 I N 0.446 121.071 120.570 0.091 0.000 2.118 90 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 90 I C 2.096 178.213 176.117 -0.000 0.000 1.070 90 I CA 1.728 63.036 61.300 0.015 0.000 1.327 90 I CB -1.200 36.785 38.000 -0.026 0.000 1.034 90 I HN 0.229 nan 8.210 nan 0.000 0.405 91 K N 0.842 121.234 120.400 -0.013 0.000 2.063 91 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 91 K C 2.254 178.846 176.600 -0.013 0.000 1.048 91 K CA 1.699 57.971 56.287 -0.024 0.000 0.928 91 K CB -0.293 32.186 32.500 -0.035 0.000 0.713 91 K HN 0.346 nan 8.250 nan 0.000 0.442 92 A N 1.066 123.887 122.820 0.002 0.000 1.902 92 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 92 A C 2.105 179.704 177.584 0.026 0.000 1.181 92 A CA 1.312 53.360 52.037 0.017 0.000 0.623 92 A CB -0.580 18.447 19.000 0.045 0.000 0.818 92 A HN 0.166 nan 8.150 nan 0.000 0.443 93 L N -0.518 120.726 121.223 0.034 0.000 2.109 93 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 93 L C 2.522 179.391 176.870 -0.001 0.000 1.086 93 L CA 1.218 56.069 54.840 0.018 0.000 0.760 93 L CB -0.532 41.535 42.059 0.014 0.000 0.910 93 L HN 0.410 nan 8.230 nan 0.000 0.437 94 N N 1.195 119.889 118.700 -0.010 0.000 2.069 94 N HA -0.234 4.505 4.740 -0.000 0.000 0.191 94 N C 1.946 177.443 175.510 -0.021 0.000 1.031 94 N CA 1.743 54.779 53.050 -0.023 0.000 0.852 94 N CB -0.037 38.429 38.487 -0.035 0.000 1.018 94 N HN 0.346 nan 8.380 nan 0.000 0.423 95 R N -0.661 119.829 120.500 -0.017 0.000 2.236 95 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 95 R C 1.029 177.324 176.300 -0.009 0.000 1.036 95 R CA 1.021 57.112 56.100 -0.016 0.000 1.001 95 R CB -0.142 30.149 30.300 -0.016 0.000 0.896 95 R HN 0.076 nan 8.270 nan 0.000 0.464 96 N N 0.870 119.568 118.700 -0.003 0.000 2.424 96 N HA -0.027 4.713 4.740 -0.000 0.000 0.178 96 N C -0.020 175.489 175.510 -0.002 0.000 1.060 96 N CA 0.800 53.851 53.050 0.001 0.000 0.901 96 N CB 0.427 38.919 38.487 0.008 0.000 0.979 96 N HN 0.379 nan 8.380 nan 0.000 0.451 97 S N 0.380 116.077 115.700 -0.005 0.000 2.593 97 S HA 0.155 4.625 4.470 -0.000 0.000 0.269 97 S C 0.748 175.344 174.600 -0.007 0.000 1.334 97 S CA -0.533 57.664 58.200 -0.006 0.000 1.015 97 S CB 1.355 64.550 63.200 -0.008 0.000 0.912 97 S HN -0.005 nan 8.310 nan 0.000 0.541 98 D N 1.229 121.626 120.400 -0.005 0.000 2.144 98 D HA 0.032 4.671 4.640 -0.000 0.000 0.200 98 D C 1.164 177.458 176.300 -0.009 0.000 0.978 98 D CA 1.556 55.553 54.000 -0.006 0.000 0.833 98 D CB -0.256 40.543 40.800 -0.003 0.000 0.961 98 D HN 0.771 nan 8.370 nan 0.000 0.470 99 R N 0.545 121.039 120.500 -0.011 0.000 2.437 99 R HA 0.518 4.858 4.340 -0.000 0.000 0.310 99 R C -0.057 176.228 176.300 -0.025 0.000 0.955 99 R CA -0.587 55.504 56.100 -0.016 0.000 0.851 99 R CB 0.798 31.090 30.300 -0.012 0.000 1.161 99 R HN -0.093 nan 8.270 nan 0.000 0.446 100 S N 0.888 116.568 115.700 -0.033 0.000 2.584 100 S HA 0.667 5.137 4.470 -0.000 0.000 0.273 100 S C -0.355 174.204 174.600 -0.067 0.000 1.311 100 S CA -0.158 58.014 58.200 -0.047 0.000 1.034 100 S CB 0.464 63.635 63.200 -0.049 0.000 0.939 100 S HN 0.542 nan 8.310 nan 0.000 0.513 101 I N 3.700 124.219 120.570 -0.084 0.000 2.608 101 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 101 I C -2.344 173.660 176.117 -0.188 0.000 1.049 101 I CA -2.217 59.010 61.300 -0.123 0.000 1.063 101 I CB 1.906 39.854 38.000 -0.087 0.000 1.248 101 I HN 0.383 nan 8.210 nan 0.000 0.424 102 P HA 0.245 nan 4.420 nan 0.000 0.268 102 P C -0.868 176.135 177.300 -0.495 0.000 1.204 102 P CA -0.155 62.639 63.100 -0.509 0.000 0.768 102 P CB 0.417 31.567 31.700 -0.916 0.000 0.842 103 M N 2.595 122.009 119.600 -0.310 0.000 2.098 103 M HA 0.197 4.677 4.480 -0.000 0.000 0.265 103 M C -1.199 175.063 176.300 -0.063 0.000 0.940 103 M CA -0.067 55.155 55.300 -0.131 0.000 1.007 103 M CB 1.371 33.916 32.600 -0.093 0.000 1.823 103 M HN 0.226 nan 8.290 nan 0.000 0.453 104 T N 3.070 117.652 114.554 0.046 0.000 2.829 104 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 104 T C -0.274 174.394 174.700 -0.055 0.000 0.990 104 T CA -0.446 61.678 62.100 0.040 0.000 1.028 104 T CB 1.884 70.840 68.868 0.147 0.000 0.951 104 T HN 0.426 nan 8.240 nan 0.000 0.460 105 V N 3.902 123.747 119.914 -0.115 0.000 2.444 105 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 105 V C -0.391 175.483 176.094 -0.367 0.000 1.022 105 V CA -0.805 61.330 62.300 -0.274 0.000 0.850 105 V CB 1.783 33.428 31.823 -0.296 0.000 0.992 105 V HN 0.866 nan 8.190 nan 0.000 0.426 106 D N 2.657 122.767 120.400 -0.482 0.000 2.414 106 D HA 0.643 5.283 4.640 -0.000 0.000 0.241 106 D C -1.254 174.602 176.300 -0.739 0.000 1.008 106 D CA -0.160 53.588 54.000 -0.420 0.000 1.001 106 D CB 2.642 43.328 40.800 -0.191 0.000 1.277 106 D HN 0.296 nan 8.370 nan 0.000 0.538 107 F N 0.725 120.615 119.950 -0.100 0.000 2.556 107 F HA 0.442 4.969 4.527 -0.000 0.000 0.314 107 F C 0.231 175.991 175.800 -0.066 0.000 1.106 107 F CA -1.008 56.924 58.000 -0.114 0.000 0.911 107 F CB 1.547 40.484 39.000 -0.105 0.000 1.190 107 F HN 0.075 nan 8.300 nan 0.000 0.448 108 I N 0.442 121.077 120.570 0.108 0.000 2.530 108 I HA 0.675 4.845 4.170 -0.000 0.000 0.297 108 I C -0.396 175.777 176.117 0.094 0.000 1.011 108 I CA -0.957 60.388 61.300 0.074 0.000 1.107 108 I CB 1.892 39.914 38.000 0.037 0.000 1.285 108 I HN 0.544 nan 8.210 nan 0.000 0.436 124 V N 5.694 125.615 119.914 0.012 0.000 2.472 124 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 124 V C 1.397 177.509 176.094 0.029 0.000 1.037 124 V CA -0.842 61.466 62.300 0.015 0.000 0.908 124 V CB 1.332 33.145 31.823 -0.018 0.000 0.985 124 V HN 0.726 nan 8.190 nan 0.000 0.454 125 I N 2.820 123.427 120.570 0.061 0.000 2.546 125 I HA -0.024 4.146 4.170 -0.000 0.000 0.255 125 I C 2.245 178.395 176.117 0.055 0.000 1.163 125 I CA 1.657 62.994 61.300 0.062 0.000 1.457 125 I CB -1.582 36.471 38.000 0.087 0.000 1.092 125 I HN 0.800 nan 8.210 nan 0.000 0.434 126 G N 0.685 109.520 108.800 0.059 0.000 2.808 126 G HA2 0.074 4.034 3.960 -0.000 0.000 0.211 126 G HA3 0.074 4.034 3.960 -0.000 0.000 0.211 126 G C 1.305 176.212 174.900 0.012 0.000 1.364 126 G CA 1.576 46.698 45.100 0.037 0.000 0.824 126 G HN 0.481 nan 8.290 nan 0.000 0.630 127 G N -1.221 107.574 108.800 -0.008 0.000 4.227 127 G HA2 0.043 4.003 3.960 -0.000 0.000 0.200 127 G HA3 0.043 4.003 3.960 -0.000 0.000 0.200 127 G C -0.411 174.458 174.900 -0.052 0.000 0.920 127 G CA 0.401 45.485 45.100 -0.027 0.000 0.953 127 G HN 0.378 nan 8.290 nan 0.000 0.323 128 D N 2.021 122.395 120.400 -0.043 0.000 2.423 128 D HA 0.378 5.017 4.640 -0.000 0.000 0.238 128 D C -0.290 175.979 176.300 -0.051 0.000 1.142 128 D CA 0.160 54.127 54.000 -0.055 0.000 0.884 128 D CB 1.397 42.179 40.800 -0.030 0.000 1.199 128 D HN 0.144 nan 8.370 nan 0.000 0.438 129 D N 0.351 120.712 120.400 -0.064 0.000 2.383 129 D HA 0.108 4.748 4.640 -0.000 0.000 0.248 129 D C 0.948 177.125 176.300 -0.205 0.000 1.170 129 D CA -0.380 53.559 54.000 -0.102 0.000 0.977 129 D CB 0.895 41.657 40.800 -0.063 0.000 1.120 129 D HN 0.196 nan 8.370 nan 0.000 0.481 130 L N 1.070 122.064 121.223 -0.382 0.000 2.599 130 L HA -0.025 4.315 4.340 -0.000 0.000 0.230 130 L C 2.075 178.441 176.870 -0.840 0.000 1.141 130 L CA 0.190 54.639 54.840 -0.652 0.000 0.877 130 L CB -0.279 41.247 42.059 -0.888 0.000 1.009 130 L HN 0.333 nan 8.230 nan 0.000 0.447 131 S N -1.639 113.772 115.700 -0.482 0.000 2.447 131 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 131 S C 2.017 176.554 174.600 -0.105 0.000 1.006 131 S CA 1.262 59.375 58.200 -0.145 0.000 0.957 131 S CB -0.814 62.401 63.200 0.024 0.000 0.773 131 S HN 0.571 nan 8.310 nan 0.000 0.507 132 T N -0.167 114.297 114.554 -0.149 0.000 3.025 132 T HA 0.117 4.467 4.350 -0.000 0.000 0.270 132 T C 1.327 175.946 174.700 -0.135 0.000 1.126 132 T CA 0.519 62.548 62.100 -0.118 0.000 1.105 132 T CB -0.540 68.259 68.868 -0.116 0.000 0.884 132 T HN 0.267 nan 8.240 nan 0.000 0.522 133 L N 1.167 122.301 121.223 -0.148 0.000 2.492 133 L HA 0.274 4.613 4.340 -0.000 0.000 0.223 133 L C 1.567 178.414 176.870 -0.038 0.000 1.132 133 L CA 0.609 55.385 54.840 -0.107 0.000 0.850 133 L CB -0.775 41.216 42.059 -0.112 0.000 0.966 133 L HN 0.270 nan 8.230 nan 0.000 0.454 134 T N -0.815 113.735 114.554 -0.007 0.000 2.870 134 T HA 0.379 4.728 4.350 -0.000 0.000 0.300 134 T C 1.258 175.958 174.700 -0.000 0.000 0.989 134 T CA 0.595 62.710 62.100 0.024 0.000 1.139 134 T CB 0.396 69.296 68.868 0.053 0.000 0.920 134 T HN 0.611 nan 8.240 nan 0.000 0.537 135 G N 3.822 112.620 108.800 -0.004 0.000 2.162 135 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.260 135 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.260 135 G C 0.191 175.086 174.900 -0.008 0.000 0.976 135 G CA 0.331 45.416 45.100 -0.024 0.000 0.655 135 G HN 0.710 nan 8.290 nan 0.000 0.533 136 K N -0.130 120.276 120.400 0.010 0.000 2.185 136 K HA 0.455 4.774 4.320 -0.000 0.000 0.240 136 K C -0.476 176.164 176.600 0.066 0.000 0.983 136 K CA -1.069 55.255 56.287 0.062 0.000 0.873 136 K CB 0.703 33.144 32.500 -0.099 0.000 1.118 136 K HN 0.048 nan 8.250 nan 0.000 0.441 137 N N 1.092 119.868 118.700 0.127 0.000 2.462 137 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 137 N C -0.784 174.768 175.510 0.071 0.000 1.010 137 N CA -0.266 52.844 53.050 0.100 0.000 0.939 137 N CB 0.894 39.462 38.487 0.135 0.000 1.127 137 N HN 0.168 nan 8.380 nan 0.000 0.509 138 V N 2.824 122.770 119.914 0.054 0.000 2.439 138 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 138 V C 0.011 176.143 176.094 0.064 0.000 1.039 138 V CA -0.798 61.523 62.300 0.036 0.000 0.913 138 V CB 1.429 33.264 31.823 0.020 0.000 0.983 138 V HN 0.387 nan 8.190 nan 0.000 0.460 139 L N 7.025 128.276 121.223 0.047 0.000 2.318 139 L HA 0.587 4.927 4.340 -0.000 0.000 0.277 139 L C -0.388 176.518 176.870 0.060 0.000 1.008 139 L CA 0.088 54.976 54.840 0.080 0.000 0.846 139 L CB 1.045 43.139 42.059 0.058 0.000 1.220 139 L HN 0.536 nan 8.230 nan 0.000 0.423 140 I N 5.829 126.461 120.570 0.103 0.000 2.379 140 I HA 0.229 4.398 4.170 -0.000 0.000 0.290 140 I C -0.440 175.777 176.117 0.167 0.000 1.063 140 I CA -0.301 61.061 61.300 0.102 0.000 1.351 140 I CB 0.926 38.992 38.000 0.110 0.000 1.410 140 I HN 0.257 nan 8.210 nan 0.000 0.505 141 V N 6.677 126.680 119.914 0.147 0.000 2.334 141 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 141 V C -0.046 176.318 176.094 0.449 0.000 1.016 141 V CA -0.536 61.928 62.300 0.273 0.000 0.832 141 V CB 1.280 33.196 31.823 0.155 0.000 0.999 141 V HN 0.709 nan 8.190 nan 0.000 0.439 142 E N 2.561 123.067 120.200 0.510 0.000 2.288 142 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 142 E C -0.158 176.738 176.600 0.493 0.000 0.885 142 E CA -0.566 56.131 56.400 0.495 0.000 0.767 142 E CB 2.110 32.010 29.700 0.333 0.000 1.220 142 E HN 0.781 nan 8.360 nan 0.000 0.427 143 D N 3.599 124.219 120.400 0.367 0.000 2.213 143 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 143 D C 0.582 176.919 176.300 0.062 0.000 0.961 143 D CA 0.465 54.553 54.000 0.148 0.000 0.853 143 D CB 0.650 41.507 40.800 0.095 0.000 0.967 143 D HN 0.203 nan 8.370 nan 0.000 0.496 144 I N 0.804 121.457 120.570 0.139 0.000 2.586 144 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 144 I C -1.470 174.726 176.117 0.132 0.000 1.147 144 I CA -0.920 60.461 61.300 0.135 0.000 1.047 144 I CB 1.931 39.986 38.000 0.092 0.000 1.244 144 I HN -0.146 nan 8.210 nan 0.000 0.429 145 I N 7.131 127.775 120.570 0.123 0.000 2.321 145 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 145 I C 0.816 177.000 176.117 0.112 0.000 0.998 145 I CA -0.106 61.276 61.300 0.137 0.000 1.227 145 I CB 1.456 39.544 38.000 0.147 0.000 1.368 145 I HN 0.540 nan 8.210 nan 0.000 0.466 146 D N 2.677 123.152 120.400 0.125 0.000 2.840 146 D HA -0.056 4.584 4.640 -0.000 0.000 0.277 146 D C 1.688 178.080 176.300 0.154 0.000 1.066 146 D CA 1.382 55.449 54.000 0.111 0.000 0.979 146 D CB 0.642 41.498 40.800 0.093 0.000 1.157 146 D HN 0.591 nan 8.370 nan 0.000 0.466 147 T N -3.502 111.151 114.554 0.164 0.000 3.000 147 T HA 0.365 4.715 4.350 -0.000 0.000 0.248 147 T C 1.639 176.474 174.700 0.225 0.000 1.034 147 T CA 1.085 63.291 62.100 0.177 0.000 1.060 147 T CB 1.280 70.220 68.868 0.120 0.000 0.983 147 T HN 0.241 nan 8.240 nan 0.000 0.482 148 G N 1.642 110.586 108.800 0.240 0.000 2.213 148 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 148 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 148 G C 0.979 175.983 174.900 0.174 0.000 0.991 148 G CA 0.604 45.885 45.100 0.301 0.000 0.629 148 G HN 0.526 nan 8.290 nan 0.000 0.517 149 K N 1.084 121.557 120.400 0.122 0.000 2.015 149 K HA -0.204 4.115 4.320 -0.000 0.000 0.216 149 K C 2.842 179.478 176.600 0.061 0.000 1.052 149 K CA 2.952 59.282 56.287 0.071 0.000 0.937 149 K CB -0.966 31.572 32.500 0.063 0.000 0.719 149 K HN 0.706 nan 8.250 nan 0.000 0.446 150 T N -1.020 113.584 114.554 0.083 0.000 2.720 150 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 150 T C 2.187 176.930 174.700 0.071 0.000 1.037 150 T CA 2.066 64.213 62.100 0.080 0.000 1.144 150 T CB -0.522 68.408 68.868 0.103 0.000 0.864 150 T HN 0.154 nan 8.240 nan 0.000 0.444 151 M N 0.884 120.540 119.600 0.092 0.000 2.099 151 M HA 0.009 4.488 4.480 -0.000 0.000 0.262 151 M C 2.664 178.913 176.300 -0.086 0.000 1.067 151 M CA 1.521 56.856 55.300 0.058 0.000 1.124 151 M CB -1.426 31.284 32.600 0.182 0.000 1.353 151 M HN 0.437 nan 8.290 nan 0.000 0.410 152 Q N -0.495 119.229 119.800 -0.127 0.000 2.181 152 Q HA -0.152 4.188 4.340 -0.000 0.000 0.205 152 Q C 2.024 177.963 176.000 -0.101 0.000 0.980 152 Q CA 2.302 57.991 55.803 -0.190 0.000 0.862 152 Q CB -1.075 27.585 28.738 -0.131 0.000 0.905 152 Q HN 0.739 nan 8.270 nan 0.000 0.429 153 T N 1.609 116.137 114.554 -0.043 0.000 2.777 153 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 153 T C 2.101 176.795 174.700 -0.011 0.000 1.040 153 T CA 0.910 62.999 62.100 -0.017 0.000 1.141 153 T CB -0.193 68.679 68.868 0.007 0.000 0.868 153 T HN 0.181 nan 8.240 nan 0.000 0.444 154 L N 0.215 121.434 121.223 -0.006 0.000 2.109 154 L HA 0.068 4.407 4.340 -0.000 0.000 0.207 154 L C 2.496 179.362 176.870 -0.007 0.000 1.086 154 L CA 0.774 55.618 54.840 0.008 0.000 0.760 154 L CB -0.718 41.355 42.059 0.024 0.000 0.910 154 L HN 0.180 nan 8.230 nan 0.000 0.437 155 L N -0.521 120.669 121.223 -0.054 0.000 2.013 155 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 155 L C 2.935 179.776 176.870 -0.048 0.000 1.073 155 L CA 1.717 56.511 54.840 -0.077 0.000 0.753 155 L CB -0.497 41.446 42.059 -0.192 0.000 0.890 155 L HN 0.286 nan 8.230 nan 0.000 0.432 156 S N -0.316 115.353 115.700 -0.052 0.000 2.368 156 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 156 S C 1.999 176.595 174.600 -0.006 0.000 1.030 156 S CA 1.225 59.404 58.200 -0.034 0.000 0.999 156 S CB -0.211 62.967 63.200 -0.036 0.000 0.844 156 S HN 0.345 nan 8.310 nan 0.000 0.459 157 L N 1.631 122.864 121.223 0.017 0.000 2.027 157 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 157 L C 2.516 179.466 176.870 0.134 0.000 1.074 157 L CA 1.812 56.691 54.840 0.065 0.000 0.745 157 L CB -0.402 41.702 42.059 0.074 0.000 0.898 157 L HN 0.468 nan 8.230 nan 0.000 0.433 158 V N -3.239 116.739 119.914 0.108 0.000 2.548 158 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 158 V C 2.352 178.523 176.094 0.128 0.000 1.055 158 V CA 1.216 63.603 62.300 0.144 0.000 1.065 158 V CB -0.874 30.990 31.823 0.068 0.000 0.681 158 V HN 0.381 nan 8.190 nan 0.000 0.462 159 R N 0.127 120.660 120.500 0.054 0.000 2.237 159 R HA -0.031 4.309 4.340 -0.000 0.000 0.219 159 R C 2.366 178.659 176.300 -0.012 0.000 1.080 159 R CA 1.380 57.492 56.100 0.020 0.000 0.995 159 R CB -0.290 30.007 30.300 -0.006 0.000 0.875 159 R HN 0.658 nan 8.270 nan 0.000 0.462 160 Q N -1.085 118.687 119.800 -0.047 0.000 2.435 160 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 160 Q C 0.291 176.088 176.000 -0.338 0.000 0.956 160 Q CA 0.874 56.558 55.803 -0.199 0.000 0.917 160 Q CB 0.349 28.920 28.738 -0.278 0.000 0.997 160 Q HN 0.463 nan 8.270 nan 0.000 0.497 161 Y N 0.185 120.474 120.300 -0.018 0.000 2.555 161 Y HA 0.156 4.705 4.550 -0.001 0.000 0.259 161 Y C -0.186 175.701 175.900 -0.021 0.000 1.179 161 Y CA -0.695 57.394 58.100 -0.019 0.000 1.230 161 Y CB 0.512 38.960 38.460 -0.021 0.000 1.146 161 Y HN 0.024 nan 8.280 nan 0.000 0.526 162 N N 1.076 119.815 118.700 0.066 0.000 2.642 162 N HA -0.143 4.597 4.740 -0.000 0.000 0.269 162 N C -3.036 172.497 175.510 0.038 0.000 1.073 162 N CA 0.463 53.534 53.050 0.034 0.000 0.748 162 N CB -0.724 37.772 38.487 0.014 0.000 0.894 162 N HN 0.260 nan 8.380 nan 0.000 0.548 163 P HA 0.176 nan 4.420 nan 0.000 0.282 163 P C 0.906 178.207 177.300 0.002 0.000 1.259 163 P CA -0.506 62.607 63.100 0.021 0.000 0.826 163 P CB 1.335 33.053 31.700 0.030 0.000 1.064 164 K N 0.426 120.814 120.400 -0.020 0.000 2.044 164 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 164 K C 1.134 177.729 176.600 -0.008 0.000 1.049 164 K CA 1.824 58.086 56.287 -0.042 0.000 0.927 164 K CB -0.176 32.262 32.500 -0.104 0.000 0.713 164 K HN 0.624 nan 8.250 nan 0.000 0.443 165 M N -2.292 117.319 119.600 0.018 0.000 2.578 165 M HA 0.375 4.854 4.480 -0.000 0.000 0.276 165 M C -1.522 174.810 176.300 0.053 0.000 1.245 165 M CA -0.988 54.334 55.300 0.038 0.000 0.871 165 M CB 2.435 35.067 32.600 0.053 0.000 1.722 165 M HN -0.325 nan 8.290 nan 0.000 0.473 166 V N 1.402 121.352 119.914 0.060 0.000 2.531 166 V HA 0.686 4.805 4.120 -0.000 0.000 0.301 166 V C -0.694 175.462 176.094 0.103 0.000 1.034 166 V CA -0.498 61.845 62.300 0.073 0.000 0.865 166 V CB 1.650 33.503 31.823 0.051 0.000 0.995 166 V HN 0.873 nan 8.190 nan 0.000 0.424 167 K N 2.394 122.883 120.400 0.149 0.000 2.395 167 K HA 0.836 5.156 4.320 -0.000 0.000 0.247 167 K C -1.329 175.418 176.600 0.245 0.000 0.973 167 K CA -0.632 55.778 56.287 0.204 0.000 0.828 167 K CB 2.580 35.286 32.500 0.343 0.000 1.272 167 K HN 0.445 nan 8.250 nan 0.000 0.439 168 V N 1.776 121.857 119.914 0.279 0.000 2.378 168 V HA 0.674 4.793 4.120 -0.000 0.000 0.288 168 V C -0.764 175.543 176.094 0.356 0.000 1.016 168 V CA -0.979 61.513 62.300 0.321 0.000 0.840 168 V CB 1.383 33.471 31.823 0.442 0.000 0.994 168 V HN 0.853 nan 8.190 nan 0.000 0.431 169 A N 3.819 126.859 122.820 0.367 0.000 2.305 169 A HA 0.816 5.136 4.320 -0.000 0.000 0.322 169 A C -0.511 177.301 177.584 0.381 0.000 1.187 169 A CA -0.406 51.868 52.037 0.394 0.000 0.825 169 A CB 1.290 20.492 19.000 0.337 0.000 1.164 169 A HN 0.973 nan 8.150 nan 0.000 0.498 170 C N 2.871 122.351 119.300 0.300 0.000 2.985 170 C HA 0.456 4.916 4.460 -0.000 0.000 0.332 170 C C 1.313 176.197 174.990 -0.176 0.000 1.164 170 C CA -0.578 58.531 59.018 0.152 0.000 1.347 170 C CB 0.512 28.316 27.740 0.106 0.000 1.764 170 C HN 1.047 nan 8.230 nan 0.000 0.489 171 L N 2.298 123.113 121.223 -0.680 0.000 2.007 171 L HA 0.275 4.615 4.340 -0.000 0.000 0.205 171 L C -0.098 176.320 176.870 -0.753 0.000 1.073 171 L CA 1.669 55.902 54.840 -1.012 0.000 0.744 171 L CB -0.018 41.144 42.059 -1.495 0.000 0.898 171 L HN 0.660 nan 8.230 nan 0.000 0.435 172 F N -0.282 119.559 119.950 -0.181 0.000 2.520 172 F HA 0.403 4.930 4.527 -0.001 0.000 0.322 172 F C -0.077 175.671 175.800 -0.087 0.000 1.103 172 F CA -0.987 56.955 58.000 -0.095 0.000 0.926 172 F CB 1.483 40.410 39.000 -0.121 0.000 1.154 172 F HN -0.154 nan 8.300 nan 0.000 0.453 173 I N 0.154 120.775 120.570 0.085 0.000 2.406 173 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 173 I C -0.910 175.190 176.117 -0.028 0.000 0.999 173 I CA -0.884 60.413 61.300 -0.006 0.000 1.124 173 I CB 1.541 39.469 38.000 -0.120 0.000 1.289 173 I HN 0.445 nan 8.210 nan 0.000 0.441 174 K N 5.872 126.254 120.400 -0.030 0.000 2.322 174 K HA 0.320 4.640 4.320 -0.000 0.000 0.283 174 K C -0.202 176.342 176.600 -0.093 0.000 1.042 174 K CA -0.480 55.769 56.287 -0.064 0.000 0.958 174 K CB 0.917 33.392 32.500 -0.042 0.000 0.984 174 K HN 0.585 nan 8.250 nan 0.000 0.473 175 R N 2.517 122.939 120.500 -0.130 0.000 3.641 175 R HA 0.025 4.365 4.340 -0.000 0.000 0.189 175 R C -0.359 175.910 176.300 -0.051 0.000 1.706 175 R CA 0.078 56.103 56.100 -0.126 0.000 1.311 175 R CB -0.626 29.587 30.300 -0.146 0.000 1.330 175 R HN 0.505 nan 8.270 nan 0.000 0.727 176 T N 2.234 116.797 114.554 0.015 0.000 2.851 176 T HA 0.093 4.443 4.350 -0.000 0.000 0.298 176 T C -1.439 173.340 174.700 0.132 0.000 0.977 176 T CA -1.433 60.708 62.100 0.068 0.000 1.126 176 T CB 1.364 70.298 68.868 0.110 0.000 0.916 176 T HN 0.175 nan 8.240 nan 0.000 0.529 177 P HA -0.019 nan 4.420 nan 0.000 0.218 177 P C 0.752 178.136 177.300 0.140 0.000 1.148 177 P CA 0.672 63.842 63.100 0.116 0.000 0.822 177 P CB 0.027 31.768 31.700 0.068 0.000 0.784 178 L N -1.943 119.354 121.223 0.122 0.000 2.715 178 L HA 0.132 4.471 4.340 -0.000 0.000 0.238 178 L C 0.359 177.319 176.870 0.151 0.000 1.212 178 L CA -0.299 54.603 54.840 0.103 0.000 1.017 178 L CB -1.245 40.858 42.059 0.073 0.000 1.269 178 L HN 0.066 nan 8.230 nan 0.000 0.452 179 W N 1.114 122.430 121.300 0.026 0.000 2.688 179 W HA 0.180 4.839 4.660 -0.001 0.000 0.402 179 W C 0.815 177.361 176.519 0.045 0.000 1.188 179 W CA -0.139 57.227 57.345 0.035 0.000 1.561 179 W CB -0.538 28.936 29.460 0.024 0.000 1.653 179 W HN 0.290 nan 8.180 nan 0.000 0.442 180 N N 3.914 122.520 118.700 -0.156 0.000 2.320 180 N HA 0.472 5.212 4.740 -0.000 0.000 0.237 180 N C 0.291 175.652 175.510 -0.248 0.000 1.129 180 N CA 0.195 53.095 53.050 -0.250 0.000 0.854 180 N CB 0.410 38.844 38.487 -0.089 0.000 1.083 180 N HN 0.648 nan 8.380 nan 0.000 0.504 181 G N -0.659 107.941 108.800 -0.333 0.000 3.166 181 G HA2 0.629 4.588 3.960 -0.000 0.000 0.267 181 G HA3 0.629 4.588 3.960 -0.000 0.000 0.267 181 G C -0.353 174.671 174.900 0.206 0.000 1.256 181 G CA -0.535 44.586 45.100 0.036 0.000 0.859 181 G HN 0.524 nan 8.290 nan 0.000 0.590 182 F N -0.791 119.278 119.950 0.199 0.000 2.362 182 F HA 0.811 5.338 4.527 -0.001 0.000 0.311 182 F C 0.359 176.419 175.800 0.433 0.000 1.161 182 F CA -0.783 57.370 58.000 0.256 0.000 1.085 182 F CB 0.781 39.862 39.000 0.136 0.000 1.311 182 F HN 0.635 nan 8.300 nan 0.000 0.524 183 K N 1.270 121.653 120.400 -0.028 0.000 2.234 183 K HA 0.738 5.058 4.320 -0.000 0.000 0.277 183 K C -0.268 175.931 176.600 -0.669 0.000 1.038 183 K CA -0.395 55.694 56.287 -0.330 0.000 0.888 183 K CB 0.489 32.936 32.500 -0.088 0.000 1.091 183 K HN 1.093 nan 8.250 nan 0.000 0.467 184 A N 1.387 123.688 122.820 -0.864 0.000 2.366 184 A HA 0.326 4.646 4.320 -0.000 0.000 0.250 184 A C 0.570 178.006 177.584 -0.247 0.000 1.099 184 A CA 0.134 51.836 52.037 -0.559 0.000 0.794 184 A CB 0.220 19.018 19.000 -0.336 0.000 1.056 184 A HN 0.850 nan 8.150 nan 0.000 0.499 185 D N -0.687 119.612 120.400 -0.168 0.000 2.144 185 D HA 0.058 4.698 4.640 -0.000 0.000 0.207 185 D C -0.479 175.451 176.300 -0.617 0.000 0.970 185 D CA 1.457 55.198 54.000 -0.432 0.000 0.853 185 D CB -0.042 40.425 40.800 -0.555 0.000 1.007 185 D HN 0.441 nan 8.370 nan 0.000 0.469 186 F N 0.984 120.943 119.950 0.015 0.000 2.403 186 F HA 0.390 4.917 4.527 -0.000 0.000 0.355 186 F C -0.024 175.761 175.800 -0.025 0.000 1.119 186 F CA -0.956 57.042 58.000 -0.003 0.000 1.007 186 F CB 1.985 41.005 39.000 0.033 0.000 1.194 186 F HN -0.350 nan 8.300 nan 0.000 0.443 187 V N 3.432 123.373 119.914 0.044 0.000 2.577 187 V HA 0.711 4.831 4.120 -0.000 0.000 0.303 187 V C 0.430 176.420 176.094 -0.174 0.000 1.042 187 V CA -0.155 62.106 62.300 -0.065 0.000 0.872 187 V CB 1.582 33.336 31.823 -0.114 0.000 0.998 187 V HN 0.776 nan 8.190 nan 0.000 0.423 188 G N 5.615 114.242 108.800 -0.288 0.000 2.454 188 G HA2 0.073 4.033 3.960 -0.000 0.000 0.214 188 G HA3 0.073 4.033 3.960 -0.000 0.000 0.214 188 G C 0.056 174.465 174.900 -0.819 0.000 1.217 188 G CA 0.758 45.515 45.100 -0.572 0.000 0.799 188 G HN 0.555 nan 8.290 nan 0.000 0.538 189 F N -0.714 119.041 119.950 -0.325 0.000 2.565 189 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 189 F C 0.054 175.791 175.800 -0.104 0.000 1.091 189 F CA -0.994 56.896 58.000 -0.182 0.000 0.915 189 F CB 2.488 41.408 39.000 -0.134 0.000 1.208 189 F HN -0.005 nan 8.300 nan 0.000 0.453 190 S N 4.401 120.135 115.700 0.058 0.000 2.422 190 S HA 0.754 5.223 4.470 -0.000 0.000 0.298 190 S C -0.639 173.868 174.600 -0.156 0.000 1.118 190 S CA -0.485 57.663 58.200 -0.088 0.000 1.083 190 S CB -0.324 62.772 63.200 -0.173 0.000 0.971 190 S HN 0.539 nan 8.310 nan 0.000 0.478 191 I N 2.434 122.942 120.570 -0.103 0.000 2.797 191 I HA 0.750 4.920 4.170 -0.000 0.000 0.307 191 I C -2.619 173.386 176.117 -0.188 0.000 1.033 191 I CA -3.138 58.080 61.300 -0.136 0.000 1.071 191 I CB 2.013 39.965 38.000 -0.080 0.000 1.255 191 I HN 0.331 nan 8.210 nan 0.000 0.445 192 P HA 0.015 nan 4.420 nan 0.000 0.272 192 P C -0.796 176.360 177.300 -0.241 0.000 1.230 192 P CA 0.048 63.023 63.100 -0.210 0.000 0.788 192 P CB 0.542 32.141 31.700 -0.168 0.000 0.949 193 D N 0.981 121.197 120.400 -0.306 0.000 2.671 193 D HA 0.040 4.679 4.640 -0.000 0.000 0.228 193 D C -0.370 175.757 176.300 -0.288 0.000 1.102 193 D CA 0.258 54.122 54.000 -0.227 0.000 1.044 193 D CB -0.847 39.869 40.800 -0.140 0.000 1.113 193 D HN 0.211 nan 8.370 nan 0.000 0.480 194 H N 0.690 119.744 119.070 -0.027 0.000 2.670 194 H HA 0.241 4.796 4.556 -0.000 0.000 0.361 194 H C -0.627 174.714 175.328 0.021 0.000 1.169 194 H CA -0.934 55.119 56.048 0.009 0.000 1.198 194 H CB 0.865 30.616 29.762 -0.019 0.000 1.700 194 H HN 0.134 nan 8.280 nan 0.000 0.542 195 F N 2.808 122.814 119.950 0.094 0.000 2.506 195 F HA 0.208 4.735 4.527 -0.000 0.000 0.371 195 F C 0.122 175.893 175.800 -0.050 0.000 1.078 195 F CA -0.324 57.686 58.000 0.017 0.000 1.195 195 F CB 0.134 39.152 39.000 0.030 0.000 1.099 195 F HN 0.189 nan 8.300 nan 0.000 0.548 196 V N 6.183 125.793 119.914 -0.507 0.000 2.581 196 V HA 0.865 4.985 4.120 -0.000 0.000 0.303 196 V C -0.594 175.185 176.094 -0.524 0.000 1.041 196 V CA -0.572 61.466 62.300 -0.436 0.000 0.907 196 V CB 0.944 32.476 31.823 -0.484 0.000 0.994 196 V HN 0.769 nan 8.190 nan 0.000 0.442 197 V N 0.399 120.092 119.914 -0.368 0.000 3.145 197 V HA 1.138 5.258 4.120 -0.000 0.000 0.311 197 V C 0.517 176.436 176.094 -0.292 0.000 1.238 197 V CA -0.239 61.867 62.300 -0.323 0.000 1.066 197 V CB 0.836 32.418 31.823 -0.402 0.000 1.144 197 V HN 2.607 nan 8.190 nan 0.000 0.465 198 G N -1.024 107.651 108.800 -0.208 0.000 2.710 198 G HA2 0.174 4.133 3.960 -0.000 0.000 0.668 198 G HA3 0.174 4.133 3.960 -0.000 0.000 0.668 198 G C -0.380 174.524 174.900 0.007 0.000 1.320 198 G CA 0.663 45.690 45.100 -0.121 0.000 0.860 198 G HN 2.487 nan 8.290 nan 0.000 0.538 199 Y N -0.605 119.607 120.300 -0.147 0.000 2.778 199 Y HA -0.388 4.162 4.550 -0.000 0.000 0.474 199 Y C 2.412 178.220 175.900 -0.154 0.000 1.113 199 Y CA 4.589 62.603 58.100 -0.143 0.000 2.828 199 Y CB -1.555 36.843 38.460 -0.103 0.000 1.132 199 Y HN 2.425 nan 8.280 nan 0.000 0.612 200 S N -1.917 113.662 115.700 -0.201 0.000 3.101 200 S HA 0.301 4.770 4.470 -0.000 0.000 0.252 200 S C 0.675 175.238 174.600 -0.062 0.000 0.920 200 S CA 0.037 58.112 58.200 -0.208 0.000 1.158 200 S CB 0.100 62.994 63.200 -0.509 0.000 1.125 200 S HN 0.291 nan 8.310 nan 0.000 0.608 201 L N 2.942 124.156 121.223 -0.015 0.000 2.046 201 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 201 L C 0.971 177.822 176.870 -0.032 0.000 1.077 201 L CA 1.564 56.386 54.840 -0.029 0.000 0.747 201 L CB -1.585 40.406 42.059 -0.114 0.000 0.896 201 L HN 0.649 nan 8.230 nan 0.000 0.432 202 D N -0.255 120.116 120.400 -0.047 0.000 2.417 202 D HA -0.126 4.514 4.640 -0.000 0.000 0.250 202 D C 1.249 177.574 176.300 0.041 0.000 1.166 202 D CA -0.284 53.705 54.000 -0.017 0.000 0.881 202 D CB 0.580 41.400 40.800 0.034 0.000 1.164 202 D HN 0.413 nan 8.370 nan 0.000 0.467 203 Y N 1.514 121.867 120.300 0.089 0.000 2.352 203 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 203 Y C 0.642 176.595 175.900 0.087 0.000 1.136 203 Y CA -0.129 58.026 58.100 0.092 0.000 1.227 203 Y CB -0.718 37.800 38.460 0.097 0.000 0.991 203 Y HN 0.167 nan 8.280 nan 0.000 0.545 204 N N 2.296 120.736 118.700 -0.434 0.000 2.453 204 N HA -0.067 4.672 4.740 -0.000 0.000 0.253 204 N C -0.383 175.069 175.510 -0.096 0.000 1.252 204 N CA 0.067 52.959 53.050 -0.262 0.000 0.917 204 N CB 0.751 39.025 38.487 -0.355 0.000 1.117 204 N HN 0.456 nan 8.380 nan 0.000 0.442 205 E N 0.858 121.018 120.200 -0.066 0.000 2.434 205 E HA 0.110 4.459 4.350 -0.000 0.000 0.243 205 E C 1.027 177.572 176.600 -0.092 0.000 1.250 205 E CA -0.198 56.181 56.400 -0.036 0.000 1.568 205 E CB -0.422 29.276 29.700 -0.004 0.000 1.435 205 E HN 0.636 nan 8.360 nan 0.000 0.432 206 I N -3.170 117.282 120.570 -0.198 0.000 3.265 206 I HA 0.183 4.352 4.170 -0.000 0.000 0.282 206 I C 0.439 176.204 176.117 -0.587 0.000 1.207 206 I CA 0.201 61.266 61.300 -0.392 0.000 1.449 206 I CB 0.238 37.893 38.000 -0.576 0.000 1.121 206 I HN 0.002 nan 8.210 nan 0.000 0.442 207 F N 1.681 121.498 119.950 -0.221 0.000 2.942 207 F HA 0.490 5.016 4.527 -0.000 0.000 0.324 207 F C 2.175 177.811 175.800 -0.274 0.000 1.265 207 F CA -0.344 57.375 58.000 -0.469 0.000 1.255 207 F CB 0.264 39.010 39.000 -0.422 0.000 1.048 207 F HN -0.004 nan 8.300 nan 0.000 0.512 208 R N -0.432 120.071 120.500 0.005 0.000 2.148 208 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 208 R C 1.046 177.411 176.300 0.107 0.000 1.103 208 R CA 1.843 57.989 56.100 0.076 0.000 0.983 208 R CB -0.803 29.554 30.300 0.094 0.000 0.874 208 R HN 0.222 nan 8.270 nan 0.000 0.451 209 D N -0.866 119.642 120.400 0.181 0.000 2.369 209 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 209 D C -0.443 175.970 176.300 0.189 0.000 1.077 209 D CA -0.199 53.947 54.000 0.243 0.000 0.842 209 D CB 0.268 41.311 40.800 0.404 0.000 0.947 209 D HN 0.276 nan 8.370 nan 0.000 0.509 210 L N 1.722 122.969 121.223 0.040 0.000 2.278 210 L HA 0.181 4.521 4.340 -0.000 0.000 0.287 210 L C 0.551 177.400 176.870 -0.034 0.000 1.072 210 L CA 0.176 55.018 54.840 0.003 0.000 0.819 210 L CB 0.982 42.963 42.059 -0.129 0.000 1.176 210 L HN -0.284 nan 8.230 nan 0.000 0.435 211 D N 2.304 122.636 120.400 -0.114 0.000 2.333 211 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 211 D C 0.113 176.229 176.300 -0.307 0.000 0.984 211 D CA 0.785 54.647 54.000 -0.231 0.000 0.873 211 D CB 0.113 40.684 40.800 -0.381 0.000 0.935 211 D HN 0.528 nan 8.370 nan 0.000 0.521 212 H N -0.337 118.713 119.070 -0.033 0.000 2.479 212 H HA 0.233 4.789 4.556 -0.001 0.000 0.335 212 H C -0.007 175.239 175.328 -0.136 0.000 1.142 212 H CA -0.850 55.127 56.048 -0.119 0.000 1.234 212 H CB 1.555 31.227 29.762 -0.150 0.000 1.503 212 H HN -0.045 nan 8.280 nan 0.000 0.510 213 C N 4.061 123.314 119.300 -0.079 0.000 2.619 213 C HA 0.310 4.770 4.460 -0.000 0.000 0.389 213 C C 0.355 175.239 174.990 -0.177 0.000 1.314 213 C CA -0.350 58.555 59.018 -0.189 0.000 1.678 213 C CB -2.331 25.224 27.740 -0.307 0.000 2.398 213 C HN 0.641 nan 8.230 nan 0.000 0.582 214 C N 6.978 126.155 119.300 -0.204 0.000 2.634 214 C HA 0.645 5.105 4.460 -0.000 0.000 0.313 214 C C 0.047 174.911 174.990 -0.210 0.000 1.198 214 C CA -0.893 58.018 59.018 -0.179 0.000 1.605 214 C CB 0.920 28.554 27.740 -0.177 0.000 2.196 214 C HN 0.945 nan 8.230 nan 0.000 0.486 215 L N 1.149 122.283 121.223 -0.149 0.000 2.343 215 L HA 0.906 5.246 4.340 -0.000 0.000 0.275 215 L C -0.240 176.580 176.870 -0.083 0.000 1.056 215 L CA -0.381 54.392 54.840 -0.112 0.000 0.804 215 L CB 0.783 42.780 42.059 -0.105 0.000 1.203 215 L HN 0.470 nan 8.230 nan 0.000 0.440 216 V N 2.851 122.760 119.914 -0.009 0.000 2.539 216 V HA 0.356 4.476 4.120 -0.000 0.000 0.292 216 V C 0.087 176.196 176.094 0.025 0.000 1.045 216 V CA -0.471 61.846 62.300 0.028 0.000 0.945 216 V CB 1.506 33.407 31.823 0.130 0.000 0.993 216 V HN 1.138 nan 8.190 nan 0.000 0.464 217 N N 3.865 122.594 118.700 0.048 0.000 2.332 217 N HA 0.160 4.900 4.740 -0.000 0.000 0.282 217 N C 0.454 175.991 175.510 0.045 0.000 1.288 217 N CA 0.040 53.109 53.050 0.033 0.000 0.949 217 N CB 0.054 38.562 38.487 0.036 0.000 1.108 217 N HN 0.548 nan 8.380 nan 0.000 0.542 218 D N -1.320 119.100 120.400 0.033 0.000 2.194 218 D HA -0.076 4.563 4.640 -0.000 0.000 0.204 218 D C 1.364 177.701 176.300 0.061 0.000 0.964 218 D CA 0.947 54.965 54.000 0.032 0.000 0.846 218 D CB -0.128 40.682 40.800 0.017 0.000 0.962 218 D HN 0.685 nan 8.370 nan 0.000 0.490 219 E N 0.062 120.316 120.200 0.090 0.000 2.152 219 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 219 E C 2.038 178.804 176.600 0.277 0.000 0.983 219 E CA 1.174 57.658 56.400 0.141 0.000 0.818 219 E CB -0.402 29.352 29.700 0.089 0.000 0.758 219 E HN 0.231 nan 8.360 nan 0.000 0.467 220 G N -0.235 108.762 108.800 0.327 0.000 2.464 220 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 220 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 220 G C 1.313 176.312 174.900 0.165 0.000 1.138 220 G CA 0.674 46.008 45.100 0.390 0.000 0.793 220 G HN 0.275 nan 8.290 nan 0.000 0.539 221 K N -0.329 120.117 120.400 0.077 0.000 2.632 221 K HA 0.447 4.767 4.320 -0.000 0.000 0.196 221 K C 0.556 177.114 176.600 -0.070 0.000 1.023 221 K CA 0.705 56.956 56.287 -0.060 0.000 1.098 221 K CB -1.006 31.429 32.500 -0.108 0.000 0.862 221 K HN 0.526 nan 8.250 nan 0.000 0.504 222 K N 1.545 121.936 120.400 -0.015 0.000 2.464 222 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 222 K C -0.034 176.532 176.600 -0.057 0.000 1.000 222 K CA -0.595 55.676 56.287 -0.026 0.000 0.951 222 K CB -0.090 32.416 32.500 0.010 0.000 1.183 222 K HN 0.495 nan 8.250 nan 0.000 0.445 223 K N 0.000 120.353 120.400 -0.079 0.000 2.780 223 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 223 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 223 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543