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 2e6v_1_A DATA FIRST_RESID 52 DATA SEQUENCE EHLKREHSLI KPYQGVGXXX XPLWDFQGST ILTSQYVRLT PDERSKEGSI DATA SEQUENCE WNHQPCFLKD WEMHVHFKVH GTXXKNLHGD GIALWYTRDR LVPGPVFGSK DATA SEQUENCE DNFHGLAIFL DTYPNDETTE RVFPYISVMV NNGSLSYDHS KDGRWTELAG DATA SEQUENCE cTADFRNRDH DTFLAVRYSR GRLTVMTDLE DKNEWKNcID ITGVRLPTGY DATA SEQUENCE YFGASAGTGD LSDNHDIISM KLFQLMVEHT PDEENIDWTK IEPSVNF 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.781 176.600 0.302 0.000 1.382 52 E CA 0.000 56.493 56.400 0.155 0.000 0.976 52 E CB 0.000 29.751 29.700 0.084 0.000 0.812 53 H N -1.086 118.075 119.070 0.153 0.000 3.870 53 H HA 0.403 4.959 4.556 -0.001 0.000 0.354 53 H C -1.471 173.977 175.328 0.201 0.000 1.614 53 H CA -0.296 55.899 56.048 0.245 0.000 1.119 53 H CB 0.474 30.344 29.762 0.180 0.000 1.548 53 H HN 0.029 nan 8.280 nan 0.000 0.751 54 L N 2.191 123.398 121.223 -0.026 0.000 2.513 54 L HA 0.205 4.544 4.340 -0.001 0.000 0.272 54 L C -0.515 176.256 176.870 -0.164 0.000 1.187 54 L CA 0.165 54.773 54.840 -0.386 0.000 0.895 54 L CB 0.063 41.859 42.059 -0.439 0.000 1.147 54 L HN 0.262 nan 8.230 nan 0.000 0.483 55 K N 5.323 125.613 120.400 -0.183 0.000 2.257 55 K HA 0.120 4.440 4.320 -0.001 0.000 0.270 55 K C 0.754 177.304 176.600 -0.083 0.000 1.098 55 K CA -0.447 55.800 56.287 -0.066 0.000 0.943 55 K CB 1.175 33.703 32.500 0.046 0.000 1.316 55 K HN 0.551 nan 8.250 nan 0.000 0.447 56 R N 3.007 123.467 120.500 -0.067 0.000 2.103 56 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 56 R C 1.782 178.081 176.300 -0.002 0.000 1.142 56 R CA 2.060 58.144 56.100 -0.027 0.000 0.960 56 R CB 0.021 30.314 30.300 -0.012 0.000 0.858 56 R HN 0.620 nan 8.270 nan 0.000 0.439 57 E N -0.698 119.438 120.200 -0.107 0.000 2.265 57 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 57 E C 0.258 176.728 176.600 -0.216 0.000 0.996 57 E CA 1.291 57.581 56.400 -0.183 0.000 0.832 57 E CB -0.323 29.202 29.700 -0.292 0.000 0.756 57 E HN 0.554 nan 8.360 nan 0.000 0.491 58 H N 0.326 119.440 119.070 0.072 0.000 2.487 58 H HA 0.438 4.993 4.556 -0.001 0.000 0.290 58 H C -0.300 175.186 175.328 0.264 0.000 1.081 58 H CA -0.265 55.834 56.048 0.084 0.000 1.116 58 H CB 0.494 30.259 29.762 0.004 0.000 1.560 58 H HN -0.030 nan 8.280 nan 0.000 0.548 59 S N 1.225 117.190 115.700 0.442 0.000 2.513 59 S HA 0.366 4.835 4.470 -0.001 0.000 0.299 59 S C -0.540 174.303 174.600 0.405 0.000 1.087 59 S CA -0.686 57.719 58.200 0.342 0.000 1.012 59 S CB 2.472 65.711 63.200 0.065 0.000 1.044 59 S HN 0.154 nan 8.310 nan 0.000 0.485 60 L N 4.076 125.287 121.223 -0.019 0.000 2.276 60 L HA 0.672 5.012 4.340 -0.001 0.000 0.286 60 L C -1.434 175.423 176.870 -0.022 0.000 1.024 60 L CA -0.071 54.542 54.840 -0.378 0.000 0.826 60 L CB 0.011 41.391 42.059 -1.131 0.000 1.211 60 L HN 0.643 nan 8.230 nan 0.000 0.422 61 I N 5.395 125.994 120.570 0.050 0.000 2.569 61 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 61 I C -0.522 175.339 176.117 -0.427 0.000 1.088 61 I CA -1.001 60.261 61.300 -0.064 0.000 1.047 61 I CB 2.143 40.120 38.000 -0.038 0.000 1.237 61 I HN 0.575 nan 8.210 nan 0.000 0.421 62 K N 6.463 126.371 120.400 -0.820 0.000 2.489 62 K HA 0.190 4.509 4.320 -0.001 0.000 0.278 62 K C -2.068 174.227 176.600 -0.507 0.000 1.000 62 K CA -0.743 54.826 56.287 -1.196 0.000 1.012 62 K CB 0.557 32.537 32.500 -0.867 0.000 0.903 62 K HN 0.272 nan 8.250 nan 0.000 0.485 63 P HA 0.051 nan 4.420 nan 0.000 0.258 63 P C -1.088 176.048 177.300 -0.274 0.000 1.416 63 P CA -0.338 62.521 63.100 -0.402 0.000 0.927 63 P CB -0.362 31.246 31.700 -0.154 0.000 1.444 64 Y N -0.989 119.303 120.300 -0.012 0.000 3.790 64 Y HA -0.212 4.338 4.550 -0.001 0.000 0.226 64 Y C 0.919 176.856 175.900 0.062 0.000 1.257 64 Y CA 0.153 58.255 58.100 0.003 0.000 1.765 64 Y CB -3.194 35.246 38.460 -0.033 0.000 1.552 64 Y HN 0.184 nan 8.280 nan 0.000 0.650 65 Q N 0.261 120.139 119.800 0.130 0.000 2.172 65 Q HA 0.240 4.579 4.340 -0.001 0.000 0.217 65 Q C 1.441 177.510 176.000 0.115 0.000 0.832 65 Q CA 0.168 56.043 55.803 0.120 0.000 1.010 65 Q CB 0.896 29.673 28.738 0.066 0.000 1.133 65 Q HN 0.550 nan 8.270 nan 0.000 0.489 66 G N 0.685 109.574 108.800 0.148 0.000 2.368 66 G HA2 0.184 4.144 3.960 -0.001 0.000 0.233 66 G HA3 0.184 4.144 3.960 -0.001 0.000 0.233 66 G C -0.278 174.696 174.900 0.123 0.000 1.267 66 G CA 0.010 45.197 45.100 0.145 0.000 0.873 66 G HN 0.072 nan 8.290 nan 0.000 0.539 67 V N 2.069 122.026 119.914 0.072 0.000 2.656 67 V HA 0.703 4.822 4.120 -0.001 0.000 0.307 67 V C 0.984 177.082 176.094 0.007 0.000 1.051 67 V CA -0.204 62.114 62.300 0.030 0.000 0.893 67 V CB 1.617 33.451 31.823 0.018 0.000 0.999 67 V HN 1.065 nan 8.190 nan 0.000 0.426 74 L N -0.320 120.952 121.223 0.081 0.000 2.341 74 L HA 0.181 4.521 4.340 -0.001 0.000 0.214 74 L C -0.136 176.736 176.870 0.003 0.000 1.115 74 L CA 1.146 56.029 54.840 0.071 0.000 0.820 74 L CB -0.025 42.142 42.059 0.180 0.000 0.944 74 L HN 0.364 nan 8.230 nan 0.000 0.452 75 W N -0.791 120.613 121.300 0.173 0.000 2.998 75 W HA 0.347 5.006 4.660 -0.001 0.000 0.335 75 W C -0.991 175.632 176.519 0.173 0.000 1.110 75 W CA -0.725 56.746 57.345 0.210 0.000 1.230 75 W CB 1.269 30.852 29.460 0.206 0.000 1.405 75 W HN -0.219 nan 8.180 nan 0.000 0.493 76 D N 1.948 122.562 120.400 0.358 0.000 2.342 76 D HA 0.626 5.265 4.640 -0.001 0.000 0.243 76 D C -0.745 175.708 176.300 0.255 0.000 1.019 76 D CA -0.475 53.609 54.000 0.139 0.000 0.864 76 D CB 1.596 42.415 40.800 0.032 0.000 1.315 76 D HN 0.116 nan 8.370 nan 0.000 0.468 77 F N -0.513 119.557 119.950 0.200 0.000 2.575 77 F HA 0.723 5.249 4.527 -0.001 0.000 0.330 77 F C -0.349 175.533 175.800 0.137 0.000 1.056 77 F CA -0.986 57.117 58.000 0.172 0.000 0.964 77 F CB 1.105 40.172 39.000 0.112 0.000 1.258 77 F HN 0.343 nan 8.300 nan 0.000 0.484 78 Q N 0.816 120.856 119.800 0.400 0.000 2.685 78 Q HA 0.615 4.954 4.340 -0.001 0.000 0.301 78 Q C -0.058 176.079 176.000 0.228 0.000 0.924 78 Q CA -0.678 55.282 55.803 0.261 0.000 0.755 78 Q CB 1.565 30.393 28.738 0.151 0.000 1.470 78 Q HN 1.789 nan 8.270 nan 0.000 0.434 79 G N 1.426 110.321 108.800 0.158 0.000 2.550 79 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.277 79 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.277 79 G C 0.667 175.634 174.900 0.112 0.000 1.190 79 G CA 0.998 46.169 45.100 0.118 0.000 0.971 79 G HN 1.507 nan 8.290 nan 0.000 0.559 80 S N -0.530 115.221 115.700 0.085 0.000 2.522 80 S HA 0.239 4.709 4.470 -0.001 0.000 0.227 80 S C 1.138 175.759 174.600 0.035 0.000 0.986 80 S CA 1.473 59.708 58.200 0.058 0.000 0.929 80 S CB -0.227 63.002 63.200 0.049 0.000 0.769 80 S HN 1.147 nan 8.310 nan 0.000 0.529 81 T N 4.471 119.052 114.554 0.044 0.000 2.866 81 T HA 0.299 4.649 4.350 -0.001 0.000 0.293 81 T C 0.182 174.756 174.700 -0.209 0.000 1.005 81 T CA 0.247 62.322 62.100 -0.041 0.000 1.162 81 T CB -0.311 68.569 68.868 0.021 0.000 0.968 81 T HN 0.552 nan 8.240 nan 0.000 0.530 82 I N 0.636 121.072 120.570 -0.223 0.000 2.646 82 I HA 0.678 4.847 4.170 -0.001 0.000 0.299 82 I C -0.991 174.930 176.117 -0.326 0.000 1.036 82 I CA -1.533 59.589 61.300 -0.297 0.000 1.074 82 I CB 1.650 39.575 38.000 -0.124 0.000 1.258 82 I HN 0.391 nan 8.210 nan 0.000 0.430 83 L N 4.504 125.501 121.223 -0.377 0.000 2.295 83 L HA 0.622 4.961 4.340 -0.001 0.000 0.285 83 L C 0.404 177.172 176.870 -0.171 0.000 1.035 83 L CA -0.376 54.306 54.840 -0.264 0.000 0.806 83 L CB 1.771 43.711 42.059 -0.198 0.000 1.214 83 L HN 0.872 nan 8.230 nan 0.000 0.426 84 T N -2.413 112.017 114.554 -0.207 0.000 2.883 84 T HA 0.224 4.574 4.350 -0.001 0.000 0.284 84 T C 0.954 175.564 174.700 -0.149 0.000 1.041 84 T CA 0.001 61.947 62.100 -0.258 0.000 1.007 84 T CB 1.631 70.164 68.868 -0.559 0.000 1.220 84 T HN 0.535 nan 8.240 nan 0.000 0.552 85 S N -0.463 115.136 115.700 -0.168 0.000 2.489 85 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 85 S C 1.335 175.878 174.600 -0.096 0.000 0.995 85 S CA 0.343 58.486 58.200 -0.095 0.000 0.934 85 S CB -0.419 62.724 63.200 -0.094 0.000 0.771 85 S HN 0.619 nan 8.310 nan 0.000 0.522 86 Q N -0.167 119.520 119.800 -0.189 0.000 2.350 86 Q HA 0.321 4.660 4.340 -0.001 0.000 0.225 86 Q C -0.596 175.468 176.000 0.106 0.000 0.878 86 Q CA 0.268 56.023 55.803 -0.081 0.000 0.935 86 Q CB 0.789 29.485 28.738 -0.071 0.000 1.099 86 Q HN 0.893 nan 8.270 nan 0.000 0.527 87 Y N -4.339 116.069 120.300 0.180 0.000 2.702 87 Y HA 0.580 5.129 4.550 -0.001 0.000 0.336 87 Y C -1.013 174.760 175.900 -0.212 0.000 1.203 87 Y CA -1.651 56.463 58.100 0.023 0.000 1.072 87 Y CB 0.536 38.967 38.460 -0.048 0.000 1.327 87 Y HN -0.342 nan 8.280 nan 0.000 0.456 88 V N 2.650 122.479 119.914 -0.142 0.000 2.370 88 V HA 0.519 4.638 4.120 -0.001 0.000 0.283 88 V C -0.220 175.878 176.094 0.007 0.000 1.023 88 V CA -0.656 61.501 62.300 -0.238 0.000 0.857 88 V CB 1.195 32.728 31.823 -0.482 0.000 0.985 88 V HN 0.746 nan 8.190 nan 0.000 0.443 89 R N 4.157 124.708 120.500 0.085 0.000 2.198 89 R HA 0.468 4.808 4.340 -0.001 0.000 0.339 89 R C 0.468 176.764 176.300 -0.007 0.000 1.020 89 R CA -0.416 55.705 56.100 0.035 0.000 0.864 89 R CB 0.756 31.107 30.300 0.085 0.000 1.105 89 R HN 0.756 nan 8.270 nan 0.000 0.463 90 L N 2.278 123.506 121.223 0.008 0.000 2.095 90 L HA 0.053 4.393 4.340 -0.001 0.000 0.204 90 L C 0.908 177.810 176.870 0.054 0.000 1.080 90 L CA 1.000 55.856 54.840 0.028 0.000 0.759 90 L CB -0.069 42.012 42.059 0.036 0.000 0.914 90 L HN 0.703 nan 8.230 nan 0.000 0.439 91 T N -3.355 111.251 114.554 0.087 0.000 2.912 91 T HA 0.507 4.856 4.350 -0.001 0.000 0.299 91 T C -2.835 171.896 174.700 0.052 0.000 1.052 91 T CA -2.019 60.138 62.100 0.095 0.000 0.996 91 T CB 2.577 71.547 68.868 0.170 0.000 1.070 91 T HN -0.260 nan 8.240 nan 0.000 0.465 92 P HA 0.279 nan 4.420 nan 0.000 0.279 92 P C -0.464 176.825 177.300 -0.018 0.000 1.282 92 P CA -0.222 62.869 63.100 -0.014 0.000 0.788 92 P CB 0.524 32.225 31.700 0.001 0.000 1.139 93 D N 0.003 120.374 120.400 -0.050 0.000 2.845 93 D HA 0.118 4.758 4.640 -0.001 0.000 0.235 93 D C -0.517 175.776 176.300 -0.012 0.000 1.158 93 D CA 0.205 54.177 54.000 -0.046 0.000 0.990 93 D CB -0.627 40.127 40.800 -0.078 0.000 1.094 93 D HN 0.221 nan 8.370 nan 0.000 0.486 94 E N 0.202 120.406 120.200 0.006 0.000 2.367 94 E HA 0.397 4.747 4.350 -0.001 0.000 0.273 94 E C -0.147 176.463 176.600 0.016 0.000 0.903 94 E CA -0.966 55.439 56.400 0.009 0.000 0.764 94 E CB 2.112 31.818 29.700 0.010 0.000 1.252 94 E HN 0.081 nan 8.360 nan 0.000 0.446 95 R N 0.480 120.984 120.500 0.007 0.000 2.582 95 R HA 0.255 4.594 4.340 -0.001 0.000 0.271 95 R C -0.242 176.062 176.300 0.006 0.000 1.078 95 R CA -0.132 55.969 56.100 0.003 0.000 1.127 95 R CB 0.501 30.795 30.300 -0.009 0.000 1.038 95 R HN 0.609 nan 8.270 nan 0.000 0.500 96 S N 0.766 116.467 115.700 0.002 0.000 3.797 96 S HA -0.104 4.365 4.470 -0.001 0.000 0.374 96 S C -0.640 173.967 174.600 0.011 0.000 0.970 96 S CA 0.914 59.113 58.200 -0.001 0.000 1.177 96 S CB -0.888 62.309 63.200 -0.005 0.000 0.891 96 S HN 0.450 nan 8.310 nan 0.000 0.491 97 K N 1.384 121.798 120.400 0.023 0.000 2.259 97 K HA 0.678 4.998 4.320 -0.001 0.000 0.249 97 K C 0.090 176.712 176.600 0.037 0.000 0.942 97 K CA -0.504 55.804 56.287 0.035 0.000 0.816 97 K CB 1.562 34.091 32.500 0.049 0.000 1.155 97 K HN 0.449 nan 8.250 nan 0.000 0.428 98 E N 0.154 120.382 120.200 0.046 0.000 2.290 98 E HA 0.623 4.972 4.350 -0.001 0.000 0.274 98 E C -0.839 175.809 176.600 0.080 0.000 0.889 98 E CA -0.891 55.545 56.400 0.059 0.000 0.760 98 E CB 2.434 32.165 29.700 0.051 0.000 1.206 98 E HN 0.734 nan 8.360 nan 0.000 0.419 99 G N 0.779 109.637 108.800 0.097 0.000 2.742 99 G HA2 0.593 4.553 3.960 -0.001 0.000 0.296 99 G HA3 0.593 4.553 3.960 -0.001 0.000 0.296 99 G C -1.137 173.844 174.900 0.134 0.000 1.436 99 G CA -0.477 44.691 45.100 0.114 0.000 0.928 99 G HN 0.464 nan 8.290 nan 0.000 0.520 100 S N -0.475 115.331 115.700 0.176 0.000 2.596 100 S HA 0.824 5.294 4.470 -0.001 0.000 0.270 100 S C -1.373 173.355 174.600 0.213 0.000 1.155 100 S CA -0.808 57.492 58.200 0.167 0.000 0.827 100 S CB 1.944 65.305 63.200 0.267 0.000 1.130 100 S HN 1.403 nan 8.310 nan 0.000 0.467 101 I N 0.603 121.223 120.570 0.083 0.000 2.619 101 I HA 0.767 4.936 4.170 -0.001 0.000 0.292 101 I C -2.290 173.948 176.117 0.201 0.000 1.100 101 I CA -0.449 60.994 61.300 0.240 0.000 1.043 101 I CB 1.536 39.625 38.000 0.149 0.000 1.239 101 I HN 0.883 nan 8.210 nan 0.000 0.420 102 W N 6.235 127.797 121.300 0.436 0.000 2.957 102 W HA 0.403 5.063 4.660 -0.000 0.000 0.336 102 W C -0.323 176.249 176.519 0.088 0.000 1.087 102 W CA -0.454 57.060 57.345 0.282 0.000 1.235 102 W CB 1.515 30.985 29.460 0.018 0.000 1.399 102 W HN 0.385 nan 8.180 nan 0.000 0.480 103 N N 1.713 120.333 118.700 -0.133 0.000 2.458 103 N HA -0.087 4.653 4.740 -0.001 0.000 0.258 103 N C 0.761 176.179 175.510 -0.152 0.000 1.219 103 N CA 0.295 52.845 53.050 -0.833 0.000 0.902 103 N CB 0.721 38.640 38.487 -0.947 0.000 1.076 103 N HN 0.766 nan 8.380 nan 0.000 0.455 104 H N 1.493 120.429 119.070 -0.222 0.000 2.547 104 H HA 0.131 4.687 4.556 -0.001 0.000 0.272 104 H C -0.054 175.338 175.328 0.107 0.000 0.971 104 H CA 0.498 56.507 56.048 -0.065 0.000 1.245 104 H CB 0.490 30.218 29.762 -0.058 0.000 1.440 104 H HN 0.501 nan 8.280 nan 0.000 0.540 105 Q N 2.300 122.255 119.800 0.258 0.000 2.307 105 Q HA 0.270 4.610 4.340 -0.001 0.000 0.262 105 Q C -2.602 173.523 176.000 0.208 0.000 0.961 105 Q CA -2.453 53.514 55.803 0.273 0.000 0.882 105 Q CB 1.665 30.520 28.738 0.196 0.000 1.264 105 Q HN 0.317 nan 8.270 nan 0.000 0.446 106 P HA 0.062 nan 4.420 nan 0.000 0.275 106 P C -0.381 176.600 177.300 -0.531 0.000 1.227 106 P CA -0.343 62.354 63.100 -0.673 0.000 0.781 106 P CB 0.770 31.941 31.700 -0.883 0.000 0.906 107 C N 4.473 123.370 119.300 -0.672 0.000 2.307 107 C HA 0.458 4.918 4.460 -0.001 0.000 0.340 107 C C 0.736 175.416 174.990 -0.517 0.000 1.275 107 C CA -0.425 58.289 59.018 -0.507 0.000 1.811 107 C CB -1.735 25.663 27.740 -0.570 0.000 2.372 107 C HN 0.547 nan 8.230 nan 0.000 0.531 108 F N 4.603 124.610 119.950 0.096 0.000 2.639 108 F HA 0.338 4.864 4.527 -0.001 0.000 0.302 108 F C 0.778 176.635 175.800 0.095 0.000 1.097 108 F CA -0.370 57.681 58.000 0.085 0.000 1.294 108 F CB -0.029 39.006 39.000 0.059 0.000 1.027 108 F HN 0.396 nan 8.300 nan 0.000 0.550 109 L N 0.990 122.364 121.223 0.252 0.000 2.410 109 L HA 0.134 4.473 4.340 -0.001 0.000 0.273 109 L C 1.288 178.340 176.870 0.303 0.000 1.152 109 L CA -0.029 54.970 54.840 0.266 0.000 0.855 109 L CB 0.915 43.185 42.059 0.353 0.000 1.129 109 L HN 0.143 nan 8.230 nan 0.000 0.463 110 K N 0.952 121.406 120.400 0.089 0.000 2.116 110 K HA 0.028 4.348 4.320 -0.001 0.000 0.203 110 K C -0.292 176.341 176.600 0.054 0.000 1.052 110 K CA 0.821 57.087 56.287 -0.034 0.000 0.952 110 K CB 0.233 32.414 32.500 -0.532 0.000 0.729 110 K HN 0.611 nan 8.250 nan 0.000 0.446 111 D N 0.354 120.798 120.400 0.073 0.000 2.505 111 D HA 0.168 4.807 4.640 -0.001 0.000 0.250 111 D C -0.582 175.774 176.300 0.093 0.000 1.164 111 D CA -0.384 53.577 54.000 -0.065 0.000 0.870 111 D CB 1.116 41.900 40.800 -0.027 0.000 1.160 111 D HN 0.182 nan 8.370 nan 0.000 0.549 112 W N 0.816 122.159 121.300 0.071 0.000 3.018 112 W HA 0.625 5.284 4.660 -0.001 0.000 0.352 112 W C -1.387 175.180 176.519 0.081 0.000 1.230 112 W CA -0.971 56.427 57.345 0.089 0.000 1.162 112 W CB 1.731 31.259 29.460 0.114 0.000 1.483 112 W HN 0.200 nan 8.180 nan 0.000 0.584 113 E N 1.602 122.143 120.200 0.568 0.000 2.287 113 E HA 0.415 4.765 4.350 -0.001 0.000 0.274 113 E C -1.827 175.058 176.600 0.476 0.000 0.896 113 E CA -0.718 55.943 56.400 0.435 0.000 0.788 113 E CB 2.168 31.989 29.700 0.202 0.000 1.244 113 E HN 0.417 nan 8.360 nan 0.000 0.408 114 M N 4.739 124.620 119.600 0.469 0.000 2.088 114 M HA 0.313 4.792 4.480 -0.001 0.000 0.346 114 M C -1.632 174.902 176.300 0.390 0.000 1.111 114 M CA -0.190 55.256 55.300 0.242 0.000 1.017 114 M CB 0.802 33.391 32.600 -0.018 0.000 1.568 114 M HN 0.493 nan 8.290 nan 0.000 0.445 115 H N 3.974 123.180 119.070 0.227 0.000 2.562 115 H HA 0.547 5.102 4.556 -0.001 0.000 0.314 115 H C -1.013 174.484 175.328 0.283 0.000 1.079 115 H CA -0.953 55.273 56.048 0.296 0.000 1.349 115 H CB 1.005 31.030 29.762 0.438 0.000 1.432 115 H HN 0.453 nan 8.280 nan 0.000 0.479 116 V N 4.200 124.362 119.914 0.412 0.000 2.407 116 V HA 0.044 4.163 4.120 -0.001 0.000 0.291 116 V C -0.125 176.292 176.094 0.538 0.000 1.018 116 V CA -0.665 61.857 62.300 0.369 0.000 0.842 116 V CB 1.312 33.264 31.823 0.215 0.000 0.996 116 V HN 0.816 nan 8.190 nan 0.000 0.426 117 H N 6.144 125.408 119.070 0.323 0.000 2.640 117 H HA 0.573 5.128 4.556 -0.001 0.000 0.297 117 H C -0.920 174.424 175.328 0.027 0.000 1.073 117 H CA -0.684 55.403 56.048 0.066 0.000 1.305 117 H CB 0.592 30.421 29.762 0.113 0.000 1.404 117 H HN 0.642 nan 8.280 nan 0.000 0.459 118 F N 2.729 122.663 119.950 -0.028 0.000 2.631 118 F HA 0.602 5.128 4.527 -0.001 0.000 0.328 118 F C -1.550 174.161 175.800 -0.147 0.000 1.067 118 F CA -1.433 56.488 58.000 -0.132 0.000 0.969 118 F CB 1.606 40.514 39.000 -0.154 0.000 1.332 118 F HN 0.273 nan 8.300 nan 0.000 0.490 119 K N 2.014 122.382 120.400 -0.053 0.000 2.615 119 K HA 0.591 4.910 4.320 -0.001 0.000 0.249 119 K C -2.398 174.284 176.600 0.136 0.000 0.977 119 K CA -0.593 55.640 56.287 -0.089 0.000 0.833 119 K CB 2.269 34.682 32.500 -0.145 0.000 1.208 119 K HN 0.719 nan 8.250 nan 0.000 0.443 120 V N 5.037 125.071 119.914 0.199 0.000 2.370 120 V HA 0.490 4.610 4.120 -0.001 0.000 0.283 120 V C -0.839 175.319 176.094 0.106 0.000 1.023 120 V CA -0.550 61.825 62.300 0.125 0.000 0.857 120 V CB 0.906 32.931 31.823 0.336 0.000 0.985 120 V HN 0.969 nan 8.190 nan 0.000 0.443 121 H N 2.146 121.127 119.070 -0.148 0.000 3.064 121 H HA 0.915 5.470 4.556 -0.001 0.000 0.352 121 H C -0.287 174.950 175.328 -0.152 0.000 1.260 121 H CA -0.199 55.762 56.048 -0.144 0.000 1.160 121 H CB 1.932 31.610 29.762 -0.140 0.000 1.879 121 H HN 0.900 nan 8.280 nan 0.000 0.544 122 G N 0.072 108.829 108.800 -0.072 0.000 2.364 122 G HA2 0.479 4.438 3.960 -0.001 0.000 0.286 122 G HA3 0.479 4.438 3.960 -0.001 0.000 0.286 122 G C -1.028 173.848 174.900 -0.040 0.000 1.241 122 G CA -0.337 44.713 45.100 -0.083 0.000 0.887 122 G HN 1.011 nan 8.290 nan 0.000 0.484 127 N N 0.352 119.149 118.700 0.162 0.000 1.973 127 N HA 0.085 4.824 4.740 -0.001 0.000 0.219 127 N C -1.262 174.277 175.510 0.049 0.000 1.447 127 N CA 0.196 53.325 53.050 0.132 0.000 0.825 127 N CB 0.848 39.378 38.487 0.071 0.000 1.096 127 N HN -0.020 nan 8.380 nan 0.000 0.595 128 L N 3.523 124.816 121.223 0.116 0.000 2.506 128 L HA 0.459 4.799 4.340 -0.001 0.000 0.247 128 L C -0.422 176.486 176.870 0.063 0.000 1.141 128 L CA -0.446 54.404 54.840 0.017 0.000 0.973 128 L CB 0.160 42.235 42.059 0.025 0.000 1.319 128 L HN 0.147 nan 8.230 nan 0.000 0.455 129 H N -0.137 118.941 119.070 0.013 0.000 2.981 129 H HA 0.873 5.428 4.556 -0.001 0.000 0.327 129 H C -0.621 174.743 175.328 0.059 0.000 1.342 129 H CA -0.571 55.490 56.048 0.021 0.000 1.123 129 H CB 2.318 32.111 29.762 0.051 0.000 1.851 129 H HN 0.308 nan 8.280 nan 0.000 0.531 130 G N -0.418 108.508 108.800 0.210 0.000 2.324 130 G HA2 0.061 4.021 3.960 -0.001 0.000 0.293 130 G HA3 0.061 4.021 3.960 -0.001 0.000 0.293 130 G C -0.984 174.135 174.900 0.365 0.000 1.297 130 G CA -0.150 45.109 45.100 0.265 0.000 0.853 130 G HN 0.530 nan 8.290 nan 0.000 0.535 131 D N -0.402 120.216 120.400 0.363 0.000 2.388 131 D HA 0.393 5.033 4.640 -0.001 0.000 0.208 131 D C 1.199 177.872 176.300 0.622 0.000 1.035 131 D CA 1.590 55.831 54.000 0.403 0.000 0.875 131 D CB 1.385 42.355 40.800 0.283 0.000 0.984 131 D HN 1.272 nan 8.370 nan 0.000 0.508 132 G N 0.536 109.644 108.800 0.513 0.000 2.347 132 G HA2 0.059 4.018 3.960 -0.001 0.000 0.341 132 G HA3 0.059 4.018 3.960 -0.001 0.000 0.341 132 G C -1.486 173.370 174.900 -0.074 0.000 1.287 132 G CA -0.907 44.419 45.100 0.377 0.000 0.984 132 G HN 0.034 nan 8.290 nan 0.000 0.526 133 I N 0.563 120.992 120.570 -0.235 0.000 2.797 133 I HA 0.739 4.908 4.170 -0.001 0.000 0.307 133 I C 0.540 176.272 176.117 -0.642 0.000 1.033 133 I CA -0.881 60.204 61.300 -0.359 0.000 1.071 133 I CB 2.112 39.923 38.000 -0.314 0.000 1.255 133 I HN 1.052 nan 8.210 nan 0.000 0.445 134 A N 5.658 128.164 122.820 -0.523 0.000 2.414 134 A HA 0.838 5.158 4.320 -0.001 0.000 0.306 134 A C -1.199 175.912 177.584 -0.788 0.000 1.054 134 A CA -0.497 51.106 52.037 -0.724 0.000 0.724 134 A CB 1.242 19.823 19.000 -0.699 0.000 1.267 134 A HN 0.607 nan 8.150 nan 0.000 0.418 135 L N 1.041 121.761 121.223 -0.839 0.000 2.329 135 L HA 0.591 4.930 4.340 -0.001 0.000 0.279 135 L C -1.068 175.434 176.870 -0.613 0.000 1.014 135 L CA -0.345 54.163 54.840 -0.554 0.000 0.814 135 L CB 1.559 43.433 42.059 -0.309 0.000 1.257 135 L HN 0.829 nan 8.230 nan 0.000 0.424 136 W N 1.950 123.180 121.300 -0.117 0.000 2.761 136 W HA 0.476 5.136 4.660 -0.000 0.000 0.340 136 W C -0.954 175.642 176.519 0.128 0.000 1.072 136 W CA -0.586 56.725 57.345 -0.057 0.000 1.215 136 W CB 1.764 31.151 29.460 -0.120 0.000 1.420 136 W HN 0.252 nan 8.180 nan 0.000 0.519 137 Y N 3.187 123.645 120.300 0.264 0.000 2.475 137 Y HA 0.482 5.032 4.550 -0.001 0.000 0.343 137 Y C -0.549 175.497 175.900 0.243 0.000 1.068 137 Y CA -0.675 57.450 58.100 0.043 0.000 1.307 137 Y CB 0.615 38.978 38.460 -0.162 0.000 1.097 137 Y HN 0.380 nan 8.280 nan 0.000 0.530 138 T N 1.283 115.795 114.554 -0.071 0.000 2.883 138 T HA 0.356 4.706 4.350 -0.001 0.000 0.296 138 T C 0.668 174.824 174.700 -0.905 0.000 1.117 138 T CA -1.029 60.895 62.100 -0.294 0.000 1.006 138 T CB 2.236 71.114 68.868 0.017 0.000 1.191 138 T HN 0.632 nan 8.240 nan 0.000 0.508 139 R N 0.324 119.952 120.500 -1.453 0.000 2.081 139 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 139 R C -0.395 175.659 176.300 -0.410 0.000 1.131 139 R CA 1.319 56.745 56.100 -1.123 0.000 0.960 139 R CB -0.264 29.531 30.300 -0.841 0.000 0.856 139 R HN 0.722 nan 8.270 nan 0.000 0.436 140 D N 0.712 120.873 120.400 -0.398 0.000 2.193 140 D HA 0.159 4.799 4.640 -0.001 0.000 0.249 140 D C -0.274 175.561 176.300 -0.776 0.000 1.034 140 D CA -0.268 53.464 54.000 -0.446 0.000 0.902 140 D CB 1.470 42.049 40.800 -0.368 0.000 1.182 140 D HN 0.314 nan 8.370 nan 0.000 0.436 141 R N 0.296 120.184 120.500 -1.020 0.000 2.854 141 R HA 0.568 4.907 4.340 -0.001 0.000 0.271 141 R C 0.189 175.631 176.300 -1.430 0.000 0.994 141 R CA -0.915 54.159 56.100 -1.711 0.000 0.945 141 R CB 1.330 30.785 30.300 -1.409 0.000 1.194 141 R HN 0.411 nan 8.270 nan 0.000 0.476 142 L N -0.052 120.030 121.223 -1.902 0.000 4.137 142 L HA -0.180 4.159 4.340 -0.001 0.000 0.421 142 L C -0.738 175.858 176.870 -0.457 0.000 1.162 142 L CA 0.258 54.624 54.840 -0.790 0.000 0.978 142 L CB -1.010 40.781 42.059 -0.446 0.000 1.957 142 L HN 0.461 nan 8.230 nan 0.000 0.978 143 V N 1.307 120.921 119.914 -0.500 0.000 2.334 143 V HA 0.302 4.422 4.120 -0.001 0.000 0.267 143 V C -1.346 174.658 176.094 -0.148 0.000 1.040 143 V CA -1.139 60.994 62.300 -0.279 0.000 0.866 143 V CB 1.058 32.712 31.823 -0.282 0.000 1.019 143 V HN 0.006 nan 8.190 nan 0.000 0.468 144 P HA 0.446 nan 4.420 nan 0.000 0.271 144 P C 0.168 177.463 177.300 -0.009 0.000 1.244 144 P CA 0.311 63.411 63.100 -0.001 0.000 0.793 144 P CB 1.076 32.782 31.700 0.011 0.000 0.984 145 G N -0.687 108.126 108.800 0.022 0.000 2.328 145 G HA2 0.303 4.263 3.960 -0.001 0.000 0.295 145 G HA3 0.303 4.263 3.960 -0.001 0.000 0.295 145 G C -2.844 172.076 174.900 0.034 0.000 1.413 145 G CA -0.665 44.450 45.100 0.025 0.000 0.817 145 G HN 0.222 nan 8.290 nan 0.000 0.546 146 P HA 0.136 nan 4.420 nan 0.000 0.249 146 P C 0.475 177.755 177.300 -0.034 0.000 1.229 146 P CA 0.293 63.377 63.100 -0.028 0.000 0.788 146 P CB 0.403 32.090 31.700 -0.022 0.000 1.072 147 V N 1.863 121.835 119.914 0.097 0.000 2.267 147 V HA 0.182 4.302 4.120 -0.001 0.000 0.254 147 V C 0.227 176.504 176.094 0.306 0.000 1.144 147 V CA -0.429 61.952 62.300 0.135 0.000 0.992 147 V CB -2.103 29.918 31.823 0.329 0.000 1.199 147 V HN 0.034 nan 8.190 nan 0.000 0.493 148 F N 3.287 123.277 119.950 0.067 0.000 3.048 148 F HA -0.216 4.311 4.527 -0.001 0.000 0.269 148 F C 1.628 177.502 175.800 0.124 0.000 0.960 148 F CA 1.146 59.188 58.000 0.069 0.000 0.909 148 F CB -1.626 37.405 39.000 0.051 0.000 0.837 148 F HN 0.755 nan 8.300 nan 0.000 0.768 149 G N -1.297 107.616 108.800 0.189 0.000 2.213 149 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.236 149 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.236 149 G C 0.225 175.232 174.900 0.179 0.000 0.991 149 G CA 0.197 45.398 45.100 0.168 0.000 0.629 149 G HN 0.921 nan 8.290 nan 0.000 0.517 150 S N 0.113 115.946 115.700 0.222 0.000 2.600 150 S HA 0.631 5.101 4.470 -0.001 0.000 0.300 150 S C 0.471 175.070 174.600 -0.002 0.000 1.087 150 S CA 0.160 58.398 58.200 0.064 0.000 0.965 150 S CB 0.949 64.054 63.200 -0.159 0.000 1.089 150 S HN 0.888 nan 8.310 nan 0.000 0.496 151 K N 1.798 122.144 120.400 -0.090 0.000 2.542 151 K HA 0.048 4.368 4.320 -0.001 0.000 0.276 151 K C -0.303 176.365 176.600 0.114 0.000 0.963 151 K CA -0.014 56.262 56.287 -0.018 0.000 0.975 151 K CB 0.186 32.647 32.500 -0.064 0.000 0.901 151 K HN 0.438 nan 8.250 nan 0.000 0.506 152 D N 0.854 121.361 120.400 0.180 0.000 2.466 152 D HA 0.126 4.766 4.640 -0.001 0.000 0.262 152 D C -0.493 175.948 176.300 0.235 0.000 1.177 152 D CA -0.357 53.827 54.000 0.307 0.000 1.035 152 D CB 0.318 41.255 40.800 0.228 0.000 1.105 152 D HN 0.766 nan 8.370 nan 0.000 0.551 153 N N -0.406 118.379 118.700 0.141 0.000 2.727 153 N HA -0.246 4.494 4.740 -0.001 0.000 0.249 153 N C -0.551 174.885 175.510 -0.122 0.000 1.048 153 N CA 0.617 53.620 53.050 -0.078 0.000 0.714 153 N CB -1.536 36.934 38.487 -0.029 0.000 0.959 153 N HN 0.283 nan 8.380 nan 0.000 0.544 154 F N -1.212 118.740 119.950 0.002 0.000 2.399 154 F HA 0.468 4.994 4.527 -0.001 0.000 0.313 154 F C 0.950 176.693 175.800 -0.095 0.000 1.202 154 F CA -0.630 57.364 58.000 -0.010 0.000 1.192 154 F CB 0.632 39.646 39.000 0.022 0.000 1.256 154 F HN 0.032 nan 8.300 nan 0.000 0.558 155 H N 0.700 119.861 119.070 0.151 0.000 2.587 155 H HA 0.551 5.106 4.556 -0.001 0.000 0.325 155 H C 0.452 175.915 175.328 0.226 0.000 1.012 155 H CA -0.029 56.076 56.048 0.095 0.000 1.213 155 H CB 0.860 30.612 29.762 -0.017 0.000 1.431 155 H HN 1.063 nan 8.280 nan 0.000 0.492 156 G N 2.123 111.227 108.800 0.508 0.000 2.250 156 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.196 156 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.196 156 G C -1.852 173.396 174.900 0.580 0.000 1.308 156 G CA -0.726 44.742 45.100 0.612 0.000 1.207 156 G HN 0.500 nan 8.290 nan 0.000 0.505 157 L N 0.842 122.383 121.223 0.530 0.000 2.362 157 L HA 0.929 5.269 4.340 -0.001 0.000 0.275 157 L C 0.179 177.157 176.870 0.181 0.000 0.998 157 L CA 0.201 55.255 54.840 0.357 0.000 0.820 157 L CB 1.496 43.733 42.059 0.297 0.000 1.270 157 L HN 1.883 nan 8.230 nan 0.000 0.415 158 A N 5.583 128.339 122.820 -0.107 0.000 2.371 158 A HA 0.840 5.159 4.320 -0.001 0.000 0.311 158 A C -1.173 175.895 177.584 -0.859 0.000 1.068 158 A CA -0.421 51.153 52.037 -0.772 0.000 0.744 158 A CB 0.968 19.183 19.000 -1.308 0.000 1.239 158 A HN 0.625 nan 8.150 nan 0.000 0.435 159 I N 2.328 122.365 120.570 -0.888 0.000 2.382 159 I HA 0.397 4.567 4.170 -0.001 0.000 0.286 159 I C -1.293 174.366 176.117 -0.764 0.000 1.002 159 I CA -0.006 60.895 61.300 -0.665 0.000 1.135 159 I CB 1.143 38.919 38.000 -0.373 0.000 1.288 159 I HN 0.455 nan 8.210 nan 0.000 0.448 160 F N 6.677 126.401 119.950 -0.377 0.000 2.404 160 F HA 0.444 4.970 4.527 -0.001 0.000 0.354 160 F C -0.219 175.369 175.800 -0.353 0.000 1.122 160 F CA -0.946 56.752 58.000 -0.503 0.000 1.080 160 F CB 1.060 39.889 39.000 -0.285 0.000 1.131 160 F HN 0.143 nan 8.300 nan 0.000 0.471 161 L N 3.898 124.957 121.223 -0.273 0.000 2.353 161 L HA 0.271 4.611 4.340 -0.001 0.000 0.269 161 L C -0.171 176.800 176.870 0.168 0.000 1.085 161 L CA -0.327 54.484 54.840 -0.048 0.000 0.938 161 L CB -0.125 41.679 42.059 -0.424 0.000 1.312 161 L HN 0.394 nan 8.230 nan 0.000 0.429 162 D N 0.636 121.238 120.400 0.336 0.000 2.280 162 D HA 0.214 4.853 4.640 -0.001 0.000 0.243 162 D C 1.091 177.764 176.300 0.621 0.000 1.129 162 D CA -0.011 54.308 54.000 0.532 0.000 0.848 162 D CB 1.518 42.709 40.800 0.652 0.000 1.107 162 D HN 0.544 nan 8.370 nan 0.000 0.471 163 T N 0.867 115.783 114.554 0.603 0.000 3.022 163 T HA 0.085 4.435 4.350 -0.001 0.000 0.250 163 T C 0.363 175.278 174.700 0.359 0.000 1.060 163 T CA -0.092 62.323 62.100 0.526 0.000 1.013 163 T CB -0.108 69.111 68.868 0.585 0.000 0.982 163 T HN 0.341 nan 8.240 nan 0.000 0.508 164 Y N 3.158 123.516 120.300 0.096 0.000 2.361 164 Y HA 0.503 5.053 4.550 -0.001 0.000 0.337 164 Y C -2.968 172.582 175.900 -0.583 0.000 0.965 164 Y CA -3.153 54.794 58.100 -0.255 0.000 1.091 164 Y CB 2.262 40.623 38.460 -0.165 0.000 1.182 164 Y HN -0.112 nan 8.280 nan 0.000 0.450 165 P HA 0.174 nan 4.420 nan 0.000 0.268 165 P C -0.707 175.833 177.300 -1.267 0.000 1.541 165 P CA 0.298 62.406 63.100 -1.654 0.000 1.093 165 P CB 0.528 31.409 31.700 -1.366 0.000 1.551 166 N N 1.151 119.391 118.700 -0.767 0.000 2.188 166 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 166 N C 0.678 176.016 175.510 -0.286 0.000 1.018 166 N CA 0.922 53.732 53.050 -0.400 0.000 0.858 166 N CB -0.384 37.926 38.487 -0.295 0.000 0.989 166 N HN 0.400 nan 8.380 nan 0.000 0.426 167 D N 1.029 121.267 120.400 -0.270 0.000 2.349 167 D HA -0.026 4.614 4.640 -0.001 0.000 0.266 167 D C 0.407 176.601 176.300 -0.176 0.000 1.293 167 D CA 0.328 54.230 54.000 -0.163 0.000 0.926 167 D CB 0.384 41.125 40.800 -0.099 0.000 1.090 167 D HN 0.194 nan 8.370 nan 0.000 0.502 168 E N 1.389 121.514 120.200 -0.125 0.000 2.268 168 E HA -0.073 4.276 4.350 -0.001 0.000 0.195 168 E C 0.324 176.872 176.600 -0.087 0.000 0.995 168 E CA 0.752 57.084 56.400 -0.113 0.000 0.836 168 E CB 0.252 29.912 29.700 -0.066 0.000 0.763 168 E HN 0.523 nan 8.360 nan 0.000 0.491 169 T N -1.398 113.118 114.554 -0.064 0.000 3.327 169 T HA 0.285 4.635 4.350 -0.001 0.000 0.373 169 T C -0.448 174.232 174.700 -0.033 0.000 1.589 169 T CA -0.760 61.316 62.100 -0.041 0.000 1.497 169 T CB 1.205 70.060 68.868 -0.022 0.000 1.032 169 T HN -0.188 nan 8.240 nan 0.000 0.640 170 T N 1.462 115.989 114.554 -0.044 0.000 2.863 170 T HA 0.379 4.728 4.350 -0.001 0.000 0.285 170 T C 0.968 175.662 174.700 -0.011 0.000 1.009 170 T CA -0.651 61.434 62.100 -0.025 0.000 0.989 170 T CB 1.594 70.450 68.868 -0.019 0.000 1.004 170 T HN 0.567 nan 8.240 nan 0.000 0.455 171 E N 3.994 124.188 120.200 -0.011 0.000 2.478 171 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 171 E C 0.571 177.173 176.600 0.004 0.000 1.045 171 E CA -0.024 56.374 56.400 -0.005 0.000 0.868 171 E CB 0.157 29.849 29.700 -0.013 0.000 0.885 171 E HN 0.462 nan 8.360 nan 0.000 0.505 172 R N 1.207 121.709 120.500 0.004 0.000 2.389 172 R HA 0.257 4.597 4.340 -0.001 0.000 0.295 172 R C -0.692 175.674 176.300 0.110 0.000 1.075 172 R CA -0.267 55.809 56.100 -0.040 0.000 1.005 172 R CB 1.057 31.232 30.300 -0.208 0.000 0.987 172 R HN -0.073 nan 8.270 nan 0.000 0.452 173 V N 6.289 126.243 119.914 0.065 0.000 2.461 173 V HA 0.215 4.335 4.120 -0.001 0.000 0.275 173 V C -0.022 176.137 176.094 0.108 0.000 1.047 173 V CA -0.020 62.363 62.300 0.137 0.000 0.955 173 V CB 0.508 32.382 31.823 0.085 0.000 0.988 173 V HN 0.519 nan 8.190 nan 0.000 0.471 174 F N 5.041 125.017 119.950 0.042 0.000 2.450 174 F HA 0.610 5.137 4.527 -0.001 0.000 0.328 174 F C -1.711 174.091 175.800 0.003 0.000 1.068 174 F CA -2.481 55.555 58.000 0.060 0.000 1.007 174 F CB 0.600 39.617 39.000 0.029 0.000 1.251 174 F HN 0.322 nan 8.300 nan 0.000 0.492 175 P HA 0.050 nan 4.420 nan 0.000 0.269 175 P C -1.651 175.606 177.300 -0.073 0.000 1.215 175 P CA 0.125 63.225 63.100 0.000 0.000 0.780 175 P CB 0.291 31.610 31.700 -0.635 0.000 0.898 176 Y N 1.614 121.778 120.300 -0.227 0.000 2.391 176 Y HA 0.525 5.075 4.550 -0.001 0.000 0.341 176 Y C -0.613 175.270 175.900 -0.028 0.000 0.965 176 Y CA -0.771 57.147 58.100 -0.304 0.000 1.067 176 Y CB 1.152 39.126 38.460 -0.811 0.000 1.199 176 Y HN 0.192 nan 8.280 nan 0.000 0.450 177 I N 5.595 125.962 120.570 -0.338 0.000 2.412 177 I HA 0.546 4.715 4.170 -0.001 0.000 0.296 177 I C -0.578 175.376 176.117 -0.271 0.000 0.987 177 I CA -0.455 60.744 61.300 -0.167 0.000 1.180 177 I CB 1.577 39.509 38.000 -0.112 0.000 1.340 177 I HN 0.700 nan 8.210 nan 0.000 0.455 178 S N 5.011 120.694 115.700 -0.028 0.000 2.607 178 S HA 0.787 5.256 4.470 -0.001 0.000 0.273 178 S C -0.799 173.792 174.600 -0.015 0.000 1.148 178 S CA -0.818 57.411 58.200 0.048 0.000 0.833 178 S CB 1.987 65.371 63.200 0.307 0.000 1.130 178 S HN 0.474 nan 8.310 nan 0.000 0.470 179 V N -0.901 119.008 119.914 -0.008 0.000 2.715 179 V HA 0.873 4.993 4.120 -0.001 0.000 0.310 179 V C -0.518 175.596 176.094 0.033 0.000 1.054 179 V CA -0.797 61.454 62.300 -0.080 0.000 0.928 179 V CB 1.486 33.273 31.823 -0.059 0.000 1.007 179 V HN 1.146 nan 8.190 nan 0.000 0.437 180 M N 3.861 123.470 119.600 0.015 0.000 2.324 180 M HA 0.751 5.230 4.480 -0.001 0.000 0.288 180 M C -2.187 174.269 176.300 0.259 0.000 1.097 180 M CA -0.459 54.971 55.300 0.217 0.000 0.928 180 M CB 2.286 35.164 32.600 0.463 0.000 1.648 180 M HN 0.649 nan 8.290 nan 0.000 0.460 181 V N 4.236 124.289 119.914 0.231 0.000 2.495 181 V HA 0.626 4.746 4.120 -0.001 0.000 0.298 181 V C -0.681 175.495 176.094 0.137 0.000 1.031 181 V CA -0.707 61.726 62.300 0.221 0.000 0.871 181 V CB 1.971 33.883 31.823 0.147 0.000 0.988 181 V HN 0.864 nan 8.190 nan 0.000 0.432 182 N N 2.961 121.704 118.700 0.072 0.000 2.260 182 N HA 0.344 5.084 4.740 -0.001 0.000 0.293 182 N C -0.197 175.224 175.510 -0.148 0.000 1.058 182 N CA -0.541 52.379 53.050 -0.218 0.000 0.824 182 N CB 2.081 39.999 38.487 -0.947 0.000 1.551 182 N HN 0.710 nan 8.380 nan 0.000 0.475 183 N N 1.979 120.575 118.700 -0.173 0.000 2.273 183 N HA 0.210 4.950 4.740 -0.001 0.000 0.231 183 N C 0.881 176.120 175.510 -0.451 0.000 1.134 183 N CA 0.408 53.378 53.050 -0.134 0.000 0.856 183 N CB 0.144 38.635 38.487 0.007 0.000 1.068 183 N HN 0.770 nan 8.380 nan 0.000 0.510 184 G N -0.012 108.344 108.800 -0.741 0.000 2.213 184 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.236 184 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.236 184 G C 0.920 175.641 174.900 -0.298 0.000 0.991 184 G CA 0.535 45.183 45.100 -0.753 0.000 0.629 184 G HN 0.757 nan 8.290 nan 0.000 0.517 185 S N -0.257 115.319 115.700 -0.207 0.000 2.548 185 S HA 0.553 5.023 4.470 -0.001 0.000 0.215 185 S C 0.945 175.500 174.600 -0.075 0.000 0.976 185 S CA 0.083 58.225 58.200 -0.097 0.000 0.908 185 S CB 0.114 63.283 63.200 -0.051 0.000 0.781 185 S HN 0.543 nan 8.310 nan 0.000 0.519 186 L N 1.530 122.682 121.223 -0.117 0.000 2.322 186 L HA 0.583 4.923 4.340 -0.001 0.000 0.279 186 L C 0.044 176.904 176.870 -0.017 0.000 1.036 186 L CA -0.601 54.209 54.840 -0.049 0.000 0.807 186 L CB 1.777 43.813 42.059 -0.039 0.000 1.226 186 L HN 0.084 nan 8.230 nan 0.000 0.433 187 S N 0.937 116.678 115.700 0.068 0.000 2.472 187 S HA 0.366 4.835 4.470 -0.001 0.000 0.303 187 S C -0.986 173.757 174.600 0.237 0.000 1.099 187 S CA -0.441 57.839 58.200 0.134 0.000 1.077 187 S CB 0.712 63.965 63.200 0.088 0.000 1.031 187 S HN 0.368 nan 8.310 nan 0.000 0.487 188 Y N 3.837 124.267 120.300 0.216 0.000 2.404 188 Y HA 0.295 4.844 4.550 -0.001 0.000 0.344 188 Y C 0.090 176.089 175.900 0.165 0.000 0.995 188 Y CA -0.672 57.575 58.100 0.245 0.000 1.201 188 Y CB 0.464 39.124 38.460 0.334 0.000 1.151 188 Y HN 0.532 nan 8.280 nan 0.000 0.517 189 D N 4.756 124.980 120.400 -0.294 0.000 2.416 189 D HA -0.000 4.639 4.640 -0.001 0.000 0.240 189 D C 1.009 176.979 176.300 -0.550 0.000 1.250 189 D CA 0.395 54.228 54.000 -0.277 0.000 0.967 189 D CB 0.012 40.748 40.800 -0.106 0.000 1.059 189 D HN 0.870 nan 8.370 nan 0.000 0.512 190 H N 1.927 120.710 119.070 -0.478 0.000 2.387 190 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 190 H C 1.897 177.111 175.328 -0.190 0.000 1.099 190 H CA 2.313 58.162 56.048 -0.333 0.000 1.315 190 H CB 0.350 30.072 29.762 -0.068 0.000 1.380 190 H HN 0.343 nan 8.280 nan 0.000 0.513 191 S N -0.855 114.760 115.700 -0.141 0.000 2.481 191 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 191 S C 1.198 175.718 174.600 -0.133 0.000 0.996 191 S CA 0.574 58.702 58.200 -0.120 0.000 0.942 191 S CB 0.117 63.294 63.200 -0.039 0.000 0.768 191 S HN 0.278 nan 8.310 nan 0.000 0.520 192 K N 1.239 121.557 120.400 -0.137 0.000 2.537 192 K HA 0.213 4.532 4.320 -0.001 0.000 0.206 192 K C -0.486 176.073 176.600 -0.068 0.000 1.041 192 K CA 0.047 56.301 56.287 -0.055 0.000 1.090 192 K CB -0.078 32.468 32.500 0.077 0.000 0.833 192 K HN 0.282 nan 8.250 nan 0.000 0.493 193 D N 0.974 121.290 120.400 -0.141 0.000 2.811 193 D HA -0.195 4.444 4.640 -0.001 0.000 0.231 193 D C 0.795 177.116 176.300 0.035 0.000 1.157 193 D CA 1.378 55.375 54.000 -0.004 0.000 0.716 193 D CB -1.235 39.681 40.800 0.193 0.000 1.077 193 D HN 0.556 nan 8.370 nan 0.000 0.428 194 G N 0.579 109.249 108.800 -0.217 0.000 2.187 194 G HA2 -0.467 3.493 3.960 -0.001 0.000 0.261 194 G HA3 -0.467 3.493 3.960 -0.001 0.000 0.261 194 G C 1.076 176.055 174.900 0.133 0.000 1.000 194 G CA 1.370 46.429 45.100 -0.070 0.000 0.718 194 G HN 0.670 nan 8.290 nan 0.000 0.519 195 R N -0.778 119.744 120.500 0.036 0.000 2.091 195 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 195 R C 2.065 178.235 176.300 -0.216 0.000 1.136 195 R CA 2.033 58.067 56.100 -0.110 0.000 0.959 195 R CB -0.420 29.737 30.300 -0.239 0.000 0.856 195 R HN 0.529 nan 8.270 nan 0.000 0.437 196 W N 0.815 122.136 121.300 0.035 0.000 2.825 196 W HA 0.022 4.681 4.660 -0.001 0.000 0.243 196 W C 1.333 177.897 176.519 0.076 0.000 1.293 196 W CA 1.281 58.651 57.345 0.042 0.000 1.403 196 W CB 0.236 29.705 29.460 0.015 0.000 1.134 196 W HN 0.256 nan 8.180 nan 0.000 0.666 197 T N -3.035 111.667 114.554 0.247 0.000 3.084 197 T HA 0.087 4.437 4.350 -0.001 0.000 0.270 197 T C 0.323 175.171 174.700 0.246 0.000 1.008 197 T CA -0.452 61.796 62.100 0.248 0.000 0.900 197 T CB -0.217 68.828 68.868 0.293 0.000 1.084 197 T HN 0.187 nan 8.240 nan 0.000 0.538 198 E N 1.170 121.491 120.200 0.201 0.000 2.283 198 E HA 0.388 4.737 4.350 -0.001 0.000 0.271 198 E C 0.109 176.779 176.600 0.115 0.000 1.031 198 E CA -0.822 55.699 56.400 0.201 0.000 0.868 198 E CB 1.308 31.146 29.700 0.229 0.000 1.094 198 E HN 0.235 nan 8.360 nan 0.000 0.401 199 L N 0.997 122.281 121.223 0.102 0.000 2.408 199 L HA 0.387 4.726 4.340 -0.001 0.000 0.215 199 L C 0.739 177.631 176.870 0.037 0.000 1.081 199 L CA 0.600 55.475 54.840 0.058 0.000 0.840 199 L CB 0.222 42.313 42.059 0.053 0.000 1.002 199 L HN 0.746 nan 8.230 nan 0.000 0.468 200 A N -0.978 121.871 122.820 0.049 0.000 2.522 200 A HA 0.701 5.021 4.320 -0.001 0.000 0.291 200 A C -0.981 176.624 177.584 0.035 0.000 1.039 200 A CA 0.103 52.158 52.037 0.031 0.000 0.643 200 A CB 0.580 19.579 19.000 -0.002 0.000 1.310 200 A HN 0.045 nan 8.150 nan 0.000 0.436 201 G N -1.732 107.058 108.800 -0.017 0.000 2.523 201 G HA2 0.715 4.674 3.960 -0.001 0.000 0.291 201 G HA3 0.715 4.674 3.960 -0.001 0.000 0.291 201 G C -0.740 173.933 174.900 -0.378 0.000 1.450 201 G CA 0.336 45.304 45.100 -0.220 0.000 0.790 201 G HN 2.559 nan 8.290 nan 0.000 0.496 202 c N -1.196 116.988 118.600 -0.694 0.000 2.994 202 c HA 0.883 5.452 4.570 -0.001 0.000 0.305 202 c C 0.380 174.078 174.090 -0.653 0.000 1.251 202 c CA -0.638 55.403 56.329 -0.480 0.000 1.478 202 c CB 1.072 43.455 42.510 -0.211 0.000 1.922 202 c HN 0.923 nan 8.230 nan 0.000 0.472 203 T N 2.486 116.885 114.554 -0.259 0.000 2.901 203 T HA 0.544 4.893 4.350 -0.001 0.000 0.301 203 T C 0.199 174.847 174.700 -0.087 0.000 1.012 203 T CA 0.675 62.710 62.100 -0.109 0.000 1.135 203 T CB 0.516 69.400 68.868 0.028 0.000 0.936 203 T HN 1.477 nan 8.240 nan 0.000 0.539 204 A N 2.948 125.727 122.820 -0.069 0.000 2.402 204 A HA 0.483 4.802 4.320 -0.001 0.000 0.291 204 A C -0.540 177.000 177.584 -0.073 0.000 1.051 204 A CA -0.794 51.253 52.037 0.016 0.000 0.716 204 A CB 1.139 20.238 19.000 0.164 0.000 1.223 204 A HN 0.686 nan 8.150 nan 0.000 0.425 205 D N 2.598 122.999 120.400 0.001 0.000 2.619 205 D HA 0.301 4.940 4.640 -0.001 0.000 0.224 205 D C 0.355 176.684 176.300 0.050 0.000 1.133 205 D CA -0.184 53.796 54.000 -0.034 0.000 1.017 205 D CB -0.586 40.223 40.800 0.016 0.000 1.077 205 D HN 0.447 nan 8.370 nan 0.000 0.503 206 F N 0.304 120.330 119.950 0.127 0.000 2.682 206 F HA 0.395 4.921 4.527 -0.001 0.000 0.308 206 F C 0.736 176.593 175.800 0.096 0.000 1.093 206 F CA -1.048 57.041 58.000 0.147 0.000 1.244 206 F CB 0.137 39.360 39.000 0.371 0.000 1.052 206 F HN -0.078 nan 8.300 nan 0.000 0.573 207 R N 1.690 122.276 120.500 0.143 0.000 2.368 207 R HA 0.232 4.571 4.340 -0.001 0.000 0.302 207 R C -0.070 176.236 176.300 0.011 0.000 1.002 207 R CA -0.323 55.866 56.100 0.149 0.000 0.929 207 R CB 0.469 30.769 30.300 -0.000 0.000 1.073 207 R HN 0.211 nan 8.270 nan 0.000 0.464 208 N N 1.851 120.553 118.700 0.005 0.000 2.721 208 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 208 N C -1.111 174.336 175.510 -0.105 0.000 1.072 208 N CA 0.880 53.900 53.050 -0.050 0.000 0.710 208 N CB -0.536 37.910 38.487 -0.067 0.000 0.993 208 N HN 0.539 nan 8.380 nan 0.000 0.547 209 R N 0.227 120.632 120.500 -0.159 0.000 2.531 209 R HA 0.179 4.519 4.340 -0.001 0.000 0.273 209 R C 0.669 176.749 176.300 -0.368 0.000 1.070 209 R CA -0.289 55.626 56.100 -0.310 0.000 1.112 209 R CB 0.356 30.384 30.300 -0.453 0.000 1.049 209 R HN 0.030 nan 8.270 nan 0.000 0.508 210 D N 1.231 121.391 120.400 -0.400 0.000 2.370 210 D HA 0.058 4.697 4.640 -0.001 0.000 0.230 210 D C 0.150 176.364 176.300 -0.144 0.000 1.143 210 D CA 0.486 54.363 54.000 -0.204 0.000 0.834 210 D CB 0.128 40.891 40.800 -0.062 0.000 0.944 210 D HN 0.472 nan 8.370 nan 0.000 0.504 211 H N -2.517 116.509 119.070 -0.075 0.000 2.933 211 H HA 0.334 4.889 4.556 -0.001 0.000 0.310 211 H C -0.836 174.415 175.328 -0.128 0.000 1.351 211 H CA -0.830 55.172 56.048 -0.077 0.000 1.137 211 H CB 0.445 30.175 29.762 -0.052 0.000 1.853 211 H HN -0.311 nan 8.280 nan 0.000 0.539 212 D N 1.957 122.367 120.400 0.017 0.000 2.414 212 D HA 0.182 4.821 4.640 -0.001 0.000 0.242 212 D C 0.223 176.288 176.300 -0.391 0.000 1.129 212 D CA 0.512 54.367 54.000 -0.243 0.000 0.885 212 D CB 1.056 41.635 40.800 -0.367 0.000 1.198 212 D HN 0.570 nan 8.370 nan 0.000 0.437 213 T N -0.403 113.749 114.554 -0.670 0.000 2.792 213 T HA 0.671 5.020 4.350 -0.001 0.000 0.280 213 T C -0.439 173.760 174.700 -0.835 0.000 0.990 213 T CA -0.821 60.901 62.100 -0.630 0.000 0.960 213 T CB 0.338 68.773 68.868 -0.722 0.000 0.939 213 T HN 0.097 nan 8.240 nan 0.000 0.439 214 F N 1.600 121.499 119.950 -0.085 0.000 2.579 214 F HA 0.806 5.333 4.527 -0.001 0.000 0.324 214 F C -0.364 175.703 175.800 0.446 0.000 1.058 214 F CA -1.444 56.648 58.000 0.153 0.000 0.944 214 F CB 1.992 41.020 39.000 0.047 0.000 1.245 214 F HN 0.553 nan 8.300 nan 0.000 0.477 215 L N 1.547 123.186 121.223 0.693 0.000 2.388 215 L HA 0.918 5.258 4.340 -0.001 0.000 0.264 215 L C -1.266 175.686 176.870 0.137 0.000 0.998 215 L CA -0.487 54.610 54.840 0.429 0.000 0.817 215 L CB 1.950 44.147 42.059 0.229 0.000 1.338 215 L HN 0.756 nan 8.230 nan 0.000 0.414 216 A N 4.013 126.663 122.820 -0.283 0.000 2.330 216 A HA 0.764 5.083 4.320 -0.001 0.000 0.313 216 A C -1.491 175.945 177.584 -0.247 0.000 1.124 216 A CA -0.498 51.204 52.037 -0.559 0.000 0.774 216 A CB 1.556 19.633 19.000 -1.537 0.000 1.198 216 A HN 0.423 nan 8.150 nan 0.000 0.465 217 V N 3.508 123.403 119.914 -0.033 0.000 2.326 217 V HA 0.413 4.532 4.120 -0.001 0.000 0.281 217 V C 0.288 176.440 176.094 0.097 0.000 1.015 217 V CA -0.470 61.862 62.300 0.054 0.000 0.823 217 V CB 1.007 32.938 31.823 0.180 0.000 1.009 217 V HN 0.917 nan 8.190 nan 0.000 0.436 218 R N 3.554 124.011 120.500 -0.071 0.000 2.312 218 R HA 0.505 4.844 4.340 -0.001 0.000 0.311 218 R C -1.737 174.375 176.300 -0.315 0.000 1.004 218 R CA -0.553 55.446 56.100 -0.168 0.000 0.902 218 R CB 1.140 31.339 30.300 -0.169 0.000 1.073 218 R HN 0.655 nan 8.270 nan 0.000 0.457 219 Y N 2.309 122.102 120.300 -0.844 0.000 2.331 219 Y HA 0.382 4.932 4.550 -0.001 0.000 0.326 219 Y C -1.460 174.036 175.900 -0.672 0.000 1.020 219 Y CA -0.343 57.240 58.100 -0.861 0.000 1.136 219 Y CB 1.889 39.582 38.460 -1.278 0.000 1.157 219 Y HN 0.566 nan 8.280 nan 0.000 0.444 220 S N 6.131 121.214 115.700 -1.028 0.000 2.592 220 S HA 0.487 4.957 4.470 -0.001 0.000 0.275 220 S C -0.998 173.265 174.600 -0.563 0.000 1.169 220 S CA -0.743 57.021 58.200 -0.727 0.000 0.958 220 S CB 0.622 63.580 63.200 -0.403 0.000 1.095 220 S HN 0.838 nan 8.310 nan 0.000 0.471 221 R N 2.865 123.133 120.500 -0.387 0.000 3.336 221 R HA -0.201 4.138 4.340 -0.001 0.000 0.260 221 R C 1.056 177.298 176.300 -0.098 0.000 1.032 221 R CA 0.875 56.896 56.100 -0.132 0.000 0.693 221 R CB -2.098 28.113 30.300 -0.150 0.000 1.134 221 R HN 1.672 nan 8.270 nan 0.000 0.433 222 G N -0.170 108.551 108.800 -0.132 0.000 2.205 222 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.261 222 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.261 222 G C 0.135 175.053 174.900 0.029 0.000 0.980 222 G CA 0.538 45.677 45.100 0.066 0.000 0.632 222 G HN 0.491 nan 8.290 nan 0.000 0.533 223 R N -0.077 120.326 120.500 -0.161 0.000 2.255 223 R HA 0.691 5.031 4.340 -0.001 0.000 0.326 223 R C -0.886 175.368 176.300 -0.077 0.000 0.986 223 R CA -0.817 55.225 56.100 -0.097 0.000 0.847 223 R CB 0.673 30.896 30.300 -0.129 0.000 1.111 223 R HN 0.251 nan 8.270 nan 0.000 0.452 224 L N 3.740 124.992 121.223 0.048 0.000 2.325 224 L HA 0.486 4.826 4.340 -0.001 0.000 0.281 224 L C -1.252 175.608 176.870 -0.016 0.000 1.004 224 L CA 0.091 54.976 54.840 0.074 0.000 0.823 224 L CB 2.222 44.361 42.059 0.133 0.000 1.236 224 L HN 0.619 nan 8.230 nan 0.000 0.415 225 T N 4.113 118.632 114.554 -0.059 0.000 2.824 225 T HA 0.654 5.004 4.350 -0.001 0.000 0.282 225 T C -0.962 173.681 174.700 -0.096 0.000 0.993 225 T CA -0.461 61.589 62.100 -0.084 0.000 0.967 225 T CB 1.783 70.583 68.868 -0.114 0.000 0.960 225 T HN 0.279 nan 8.240 nan 0.000 0.441 226 V N 4.519 124.378 119.914 -0.092 0.000 2.531 226 V HA 0.586 4.705 4.120 -0.001 0.000 0.301 226 V C -0.417 175.617 176.094 -0.100 0.000 1.034 226 V CA -0.663 61.576 62.300 -0.102 0.000 0.865 226 V CB 1.618 33.392 31.823 -0.082 0.000 0.995 226 V HN 0.848 nan 8.190 nan 0.000 0.424 227 M N 3.579 123.092 119.600 -0.145 0.000 2.591 227 M HA 0.643 5.123 4.480 -0.001 0.000 0.306 227 M C -0.248 176.126 176.300 0.124 0.000 1.190 227 M CA -0.496 54.774 55.300 -0.051 0.000 0.889 227 M CB 2.902 35.413 32.600 -0.148 0.000 1.728 227 M HN 0.761 nan 8.290 nan 0.000 0.458 228 T N -2.727 112.017 114.554 0.316 0.000 2.942 228 T HA 0.604 4.954 4.350 -0.001 0.000 0.289 228 T C -1.216 173.767 174.700 0.472 0.000 1.044 228 T CA -0.717 61.642 62.100 0.432 0.000 1.023 228 T CB 2.073 71.117 68.868 0.293 0.000 1.123 228 T HN 0.629 nan 8.240 nan 0.000 0.512 229 D N 1.280 121.888 120.400 0.348 0.000 2.330 229 D HA 0.324 4.964 4.640 -0.001 0.000 0.249 229 D C 0.065 176.462 176.300 0.162 0.000 1.306 229 D CA -0.565 53.480 54.000 0.075 0.000 0.956 229 D CB 0.252 40.844 40.800 -0.348 0.000 1.261 229 D HN 0.576 nan 8.370 nan 0.000 0.544 230 L N 1.459 122.772 121.223 0.150 0.000 2.966 230 L HA 0.315 4.655 4.340 -0.001 0.000 0.262 230 L C 0.992 178.011 176.870 0.247 0.000 1.165 230 L CA -0.081 54.869 54.840 0.184 0.000 0.978 230 L CB 0.764 42.947 42.059 0.206 0.000 1.337 230 L HN 0.080 nan 8.230 nan 0.000 0.563 231 E N -0.056 120.217 120.200 0.122 0.000 2.651 231 E HA 0.034 4.384 4.350 -0.001 0.000 0.208 231 E C -0.276 176.162 176.600 -0.270 0.000 0.997 231 E CA 0.014 56.436 56.400 0.038 0.000 1.020 231 E CB 0.359 30.068 29.700 0.016 0.000 1.052 231 E HN 0.123 nan 8.360 nan 0.000 0.465 232 D N 1.777 121.980 120.400 -0.327 0.000 2.882 232 D HA -0.202 4.437 4.640 -0.001 0.000 0.229 232 D C 0.154 176.318 176.300 -0.227 0.000 1.167 232 D CA 0.927 54.711 54.000 -0.360 0.000 0.759 232 D CB -0.767 39.614 40.800 -0.698 0.000 1.088 232 D HN 0.270 nan 8.370 nan 0.000 0.425 233 K N -0.019 120.276 120.400 -0.174 0.000 2.387 233 K HA 0.083 4.403 4.320 -0.001 0.000 0.198 233 K C 0.780 177.277 176.600 -0.172 0.000 1.022 233 K CA -0.086 56.113 56.287 -0.147 0.000 1.128 233 K CB 0.180 32.614 32.500 -0.110 0.000 0.853 233 K HN 0.011 nan 8.250 nan 0.000 0.523 234 N N 2.737 121.304 118.700 -0.221 0.000 2.708 234 N HA -0.205 4.534 4.740 -0.001 0.000 0.251 234 N C -1.411 173.884 175.510 -0.358 0.000 1.017 234 N CA 0.943 53.803 53.050 -0.317 0.000 0.742 234 N CB -0.809 37.526 38.487 -0.253 0.000 0.943 234 N HN 0.416 nan 8.380 nan 0.000 0.539 235 E N -0.888 119.110 120.200 -0.337 0.000 2.266 235 E HA 0.258 4.608 4.350 -0.001 0.000 0.268 235 E C -0.568 175.861 176.600 -0.284 0.000 0.879 235 E CA -0.738 55.502 56.400 -0.266 0.000 0.762 235 E CB 0.835 30.468 29.700 -0.112 0.000 1.199 235 E HN 0.211 nan 8.360 nan 0.000 0.422 236 W N 2.864 124.132 121.300 -0.053 0.000 2.287 236 W HA 0.223 4.882 4.660 -0.001 0.000 0.313 236 W C 0.581 177.086 176.519 -0.023 0.000 1.267 236 W CA -0.330 56.989 57.345 -0.043 0.000 1.201 236 W CB 0.715 30.139 29.460 -0.061 0.000 1.196 236 W HN 0.143 nan 8.180 nan 0.000 0.536 237 K N 3.093 123.658 120.400 0.275 0.000 2.203 237 K HA 0.299 4.618 4.320 -0.001 0.000 0.251 237 K C -0.186 176.488 176.600 0.124 0.000 0.944 237 K CA -0.693 55.685 56.287 0.152 0.000 0.829 237 K CB 0.844 33.411 32.500 0.112 0.000 1.125 237 K HN 0.515 nan 8.250 nan 0.000 0.430 238 N N 1.663 120.404 118.700 0.068 0.000 2.441 238 N HA -0.018 4.722 4.740 -0.001 0.000 0.251 238 N C -0.032 175.487 175.510 0.016 0.000 1.242 238 N CA -0.379 52.688 53.050 0.028 0.000 0.898 238 N CB 0.873 39.367 38.487 0.012 0.000 1.100 238 N HN 0.572 nan 8.380 nan 0.000 0.443 239 c N 1.967 120.559 118.600 -0.013 0.000 3.095 239 c HA 0.426 4.996 4.570 -0.001 0.000 0.350 239 c C -0.740 173.313 174.090 -0.062 0.000 2.039 239 c CA -0.083 56.222 56.329 -0.041 0.000 1.926 239 c CB -0.183 42.304 42.510 -0.037 0.000 1.978 239 c HN 0.674 nan 8.230 nan 0.000 0.639 240 I N 2.095 122.629 120.570 -0.060 0.000 2.582 240 I HA 0.489 4.659 4.170 -0.001 0.000 0.292 240 I C -1.791 174.297 176.117 -0.049 0.000 1.066 240 I CA 0.063 61.329 61.300 -0.057 0.000 1.053 240 I CB 1.839 39.800 38.000 -0.065 0.000 1.241 240 I HN 0.291 nan 8.210 nan 0.000 0.421 241 D N 7.278 127.655 120.400 -0.040 0.000 2.365 241 D HA 0.481 5.120 4.640 -0.001 0.000 0.235 241 D C -1.229 175.052 176.300 -0.031 0.000 1.368 241 D CA -0.169 53.808 54.000 -0.038 0.000 1.001 241 D CB 1.037 41.813 40.800 -0.040 0.000 1.364 241 D HN 0.463 nan 8.370 nan 0.000 0.577 242 I N -0.343 120.212 120.570 -0.024 0.000 3.042 242 I HA 0.829 4.998 4.170 -0.001 0.000 0.310 242 I C -0.419 175.688 176.117 -0.015 0.000 1.117 242 I CA -0.805 60.482 61.300 -0.022 0.000 1.003 242 I CB 2.366 40.359 38.000 -0.012 0.000 1.228 242 I HN 0.222 nan 8.210 nan 0.000 0.443 243 T N -1.597 112.934 114.554 -0.038 0.000 2.888 243 T HA 0.698 5.047 4.350 -0.001 0.000 0.288 243 T C 0.623 175.279 174.700 -0.073 0.000 1.063 243 T CA -0.283 61.798 62.100 -0.033 0.000 1.010 243 T CB 1.234 70.075 68.868 -0.045 0.000 1.214 243 T HN 1.921 nan 8.240 nan 0.000 0.533 244 G N -0.280 108.512 108.800 -0.013 0.000 2.147 244 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.244 244 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.244 244 G C -0.057 174.907 174.900 0.107 0.000 1.005 244 G CA -0.031 45.062 45.100 -0.012 0.000 0.713 244 G HN 1.152 nan 8.290 nan 0.000 0.515 245 V N 0.462 120.473 119.914 0.161 0.000 2.385 245 V HA 0.537 4.657 4.120 -0.001 0.000 0.269 245 V C 0.813 177.076 176.094 0.280 0.000 1.043 245 V CA -0.371 62.050 62.300 0.201 0.000 0.906 245 V CB 1.303 33.264 31.823 0.230 0.000 0.995 245 V HN 0.389 nan 8.190 nan 0.000 0.467 246 R N 4.675 125.298 120.500 0.204 0.000 2.295 246 R HA 0.764 5.104 4.340 -0.001 0.000 0.324 246 R C -1.266 175.129 176.300 0.159 0.000 0.968 246 R CA -0.279 55.942 56.100 0.202 0.000 0.837 246 R CB 1.021 31.395 30.300 0.123 0.000 1.133 246 R HN 0.672 nan 8.270 nan 0.000 0.450 247 L N 5.416 126.759 121.223 0.199 0.000 2.388 247 L HA 0.639 4.978 4.340 -0.001 0.000 0.264 247 L C -2.237 174.720 176.870 0.144 0.000 0.998 247 L CA -2.257 52.645 54.840 0.104 0.000 0.817 247 L CB 2.481 44.522 42.059 -0.031 0.000 1.338 247 L HN 0.528 nan 8.230 nan 0.000 0.414 248 P HA 0.292 nan 4.420 nan 0.000 0.278 248 P C -0.679 176.590 177.300 -0.052 0.000 1.258 248 P CA -0.521 62.514 63.100 -0.108 0.000 0.811 248 P CB 0.817 32.282 31.700 -0.392 0.000 1.063 249 T N -3.891 110.742 114.554 0.132 0.000 2.824 249 T HA 0.490 4.840 4.350 -0.001 0.000 0.277 249 T C 1.065 175.688 174.700 -0.128 0.000 0.975 249 T CA 0.178 62.351 62.100 0.122 0.000 0.966 249 T CB 0.164 69.213 68.868 0.303 0.000 1.054 249 T HN 0.809 nan 8.240 nan 0.000 0.533 250 G N -0.567 107.934 108.800 -0.497 0.000 2.157 250 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.248 250 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.248 250 G C -0.112 174.452 174.900 -0.561 0.000 0.979 250 G CA 0.091 44.755 45.100 -0.726 0.000 0.650 250 G HN 0.719 nan 8.290 nan 0.000 0.529 251 Y N -0.455 119.330 120.300 -0.858 0.000 2.408 251 Y HA 0.697 5.246 4.550 -0.001 0.000 0.324 251 Y C 0.682 175.899 175.900 -1.139 0.000 1.302 251 Y CA -1.912 55.553 58.100 -1.057 0.000 1.384 251 Y CB 0.427 38.015 38.460 -1.452 0.000 1.367 251 Y HN 0.142 nan 8.280 nan 0.000 0.525 252 Y N -0.178 119.834 120.300 -0.480 0.000 2.377 252 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 252 Y C -0.752 175.052 175.900 -0.161 0.000 1.011 252 Y CA -1.092 56.848 58.100 -0.267 0.000 1.093 252 Y CB 0.789 39.198 38.460 -0.086 0.000 1.201 252 Y HN 0.226 nan 8.280 nan 0.000 0.455 253 F N 1.395 121.469 119.950 0.206 0.000 2.429 253 F HA 0.603 5.129 4.527 -0.001 0.000 0.348 253 F C 0.886 176.811 175.800 0.207 0.000 1.109 253 F CA 0.042 58.160 58.000 0.198 0.000 1.232 253 F CB 0.857 39.911 39.000 0.090 0.000 1.157 253 F HN 0.581 nan 8.300 nan 0.000 0.564 254 G N 0.066 108.981 108.800 0.193 0.000 2.550 254 G HA2 0.740 4.699 3.960 -0.001 0.000 0.293 254 G HA3 0.740 4.699 3.960 -0.001 0.000 0.293 254 G C -2.300 172.443 174.900 -0.262 0.000 1.402 254 G CA -0.442 44.454 45.100 -0.340 0.000 0.784 254 G HN 0.875 nan 8.290 nan 0.000 0.482 255 A N -0.547 122.062 122.820 -0.352 0.000 2.520 255 A HA 0.971 5.291 4.320 -0.001 0.000 0.298 255 A C -0.258 177.267 177.584 -0.099 0.000 1.051 255 A CA 0.249 52.190 52.037 -0.159 0.000 0.690 255 A CB 1.615 20.533 19.000 -0.138 0.000 1.281 255 A HN 2.306 nan 8.150 nan 0.000 0.402 256 S N 0.032 115.754 115.700 0.036 0.000 2.607 256 S HA 0.967 5.437 4.470 -0.001 0.000 0.273 256 S C -0.586 174.059 174.600 0.075 0.000 1.148 256 S CA -0.134 58.143 58.200 0.129 0.000 0.833 256 S CB 1.621 65.031 63.200 0.351 0.000 1.130 256 S HN 2.510 nan 8.310 nan 0.000 0.470 257 A N 0.023 122.882 122.820 0.064 0.000 2.572 257 A HA 0.978 5.298 4.320 -0.001 0.000 0.295 257 A C -0.177 177.409 177.584 0.004 0.000 1.072 257 A CA -0.425 51.581 52.037 -0.052 0.000 0.691 257 A CB 1.313 20.149 19.000 -0.273 0.000 1.291 257 A HN 1.852 nan 8.150 nan 0.000 0.404 258 G N -0.243 108.552 108.800 -0.008 0.000 2.612 258 G HA2 0.766 4.725 3.960 -0.001 0.000 0.298 258 G HA3 0.766 4.725 3.960 -0.001 0.000 0.298 258 G C -0.628 174.280 174.900 0.013 0.000 1.336 258 G CA 0.054 45.160 45.100 0.009 0.000 0.953 258 G HN 1.501 nan 8.290 nan 0.000 0.482 259 T N -1.575 113.003 114.554 0.040 0.000 2.900 259 T HA 0.788 5.137 4.350 -0.001 0.000 0.295 259 T C 0.536 175.244 174.700 0.013 0.000 1.044 259 T CA 0.108 62.251 62.100 0.071 0.000 0.995 259 T CB 2.055 70.986 68.868 0.106 0.000 1.072 259 T HN 1.025 nan 8.240 nan 0.000 0.473 260 G N 0.829 109.624 108.800 -0.007 0.000 3.345 260 G HA2 0.275 4.234 3.960 -0.001 0.000 0.202 260 G HA3 0.275 4.234 3.960 -0.001 0.000 0.202 260 G C 0.375 175.248 174.900 -0.045 0.000 1.740 260 G CA 0.042 45.121 45.100 -0.035 0.000 0.806 260 G HN 0.741 nan 8.290 nan 0.000 0.718 261 D N -1.034 119.323 120.400 -0.072 0.000 2.312 261 D HA 0.078 4.718 4.640 -0.001 0.000 0.211 261 D C 0.739 176.976 176.300 -0.104 0.000 0.964 261 D CA 0.319 54.272 54.000 -0.078 0.000 0.877 261 D CB -0.040 40.709 40.800 -0.085 0.000 0.924 261 D HN 0.068 nan 8.370 nan 0.000 0.515 262 L N -0.068 121.067 121.223 -0.147 0.000 2.342 262 L HA 0.484 4.824 4.340 -0.001 0.000 0.271 262 L C 0.021 176.870 176.870 -0.036 0.000 1.008 262 L CA -0.788 53.967 54.840 -0.141 0.000 0.818 262 L CB 1.985 43.851 42.059 -0.322 0.000 1.296 262 L HN -0.073 nan 8.230 nan 0.000 0.427 263 S N -0.218 115.494 115.700 0.019 0.000 2.732 263 S HA 0.868 5.338 4.470 -0.001 0.000 0.293 263 S C -1.512 173.141 174.600 0.088 0.000 1.159 263 S CA -0.674 57.569 58.200 0.072 0.000 0.847 263 S CB 2.920 66.141 63.200 0.034 0.000 1.169 263 S HN 0.620 nan 8.310 nan 0.000 0.501 264 D N -0.625 119.796 120.400 0.037 0.000 2.912 264 D HA 0.285 4.925 4.640 -0.001 0.000 0.263 264 D C -1.885 174.215 176.300 -0.333 0.000 1.152 264 D CA -0.442 53.458 54.000 -0.166 0.000 0.728 264 D CB 1.103 41.767 40.800 -0.226 0.000 1.337 264 D HN 0.581 nan 8.370 nan 0.000 0.435 265 N N 0.987 119.387 118.700 -0.500 0.000 2.458 265 N HA 0.207 4.946 4.740 -0.001 0.000 0.270 265 N C -0.790 174.342 175.510 -0.630 0.000 1.102 265 N CA 0.162 52.890 53.050 -0.537 0.000 0.967 265 N CB 0.488 38.479 38.487 -0.827 0.000 1.078 265 N HN 0.261 nan 8.380 nan 0.000 0.471 266 H N 0.553 119.536 119.070 -0.144 0.000 2.587 266 H HA 0.345 4.901 4.556 -0.001 0.000 0.325 266 H C -0.884 174.389 175.328 -0.092 0.000 1.012 266 H CA -0.561 55.445 56.048 -0.069 0.000 1.213 266 H CB 1.055 30.813 29.762 -0.007 0.000 1.431 266 H HN 0.335 nan 8.280 nan 0.000 0.492 267 D N 2.872 123.269 120.400 -0.005 0.000 2.498 267 D HA 0.295 4.935 4.640 -0.001 0.000 0.247 267 D C -0.104 176.189 176.300 -0.012 0.000 1.070 267 D CA -0.508 53.453 54.000 -0.064 0.000 0.842 267 D CB 2.271 42.955 40.800 -0.194 0.000 1.361 267 D HN 0.314 nan 8.370 nan 0.000 0.484 268 I N 2.652 123.193 120.570 -0.049 0.000 2.354 268 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 268 I C 1.053 177.120 176.117 -0.083 0.000 0.989 268 I CA -0.394 60.871 61.300 -0.059 0.000 1.188 268 I CB 1.699 39.624 38.000 -0.124 0.000 1.342 268 I HN 0.322 nan 8.210 nan 0.000 0.457 269 I N 3.779 124.290 120.570 -0.098 0.000 2.927 269 I HA -0.000 4.169 4.170 -0.001 0.000 0.268 269 I C 0.796 176.974 176.117 0.101 0.000 1.153 269 I CA 0.744 61.999 61.300 -0.075 0.000 1.459 269 I CB 0.211 37.895 38.000 -0.528 0.000 1.149 269 I HN 0.721 nan 8.210 nan 0.000 0.443 270 S N -0.293 115.469 115.700 0.104 0.000 2.552 270 S HA 0.675 5.145 4.470 -0.001 0.000 0.272 270 S C -1.016 173.661 174.600 0.129 0.000 1.150 270 S CA -0.882 57.410 58.200 0.154 0.000 0.849 270 S CB 1.254 64.587 63.200 0.222 0.000 1.113 270 S HN -0.023 nan 8.310 nan 0.000 0.458 271 M N 1.902 121.522 119.600 0.033 0.000 2.259 271 M HA 0.507 4.987 4.480 -0.001 0.000 0.304 271 M C -1.197 175.124 176.300 0.036 0.000 1.019 271 M CA -0.353 54.969 55.300 0.037 0.000 0.922 271 M CB 2.492 35.045 32.600 -0.078 0.000 1.600 271 M HN 0.674 nan 8.290 nan 0.000 0.433 272 K N 3.342 123.776 120.400 0.056 0.000 2.502 272 K HA 0.498 4.817 4.320 -0.001 0.000 0.254 272 K C -1.571 174.864 176.600 -0.276 0.000 0.947 272 K CA -0.681 55.529 56.287 -0.129 0.000 0.834 272 K CB 2.166 34.610 32.500 -0.093 0.000 1.112 272 K HN 0.500 nan 8.250 nan 0.000 0.427 273 L N 5.286 126.290 121.223 -0.365 0.000 2.264 273 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 273 L C -1.360 175.265 176.870 -0.407 0.000 1.044 273 L CA -0.199 54.456 54.840 -0.307 0.000 0.807 273 L CB 0.118 42.004 42.059 -0.289 0.000 1.192 273 L HN 0.530 nan 8.230 nan 0.000 0.425 274 F N 3.169 123.092 119.950 -0.044 0.000 2.443 274 F HA 0.371 4.898 4.527 -0.001 0.000 0.335 274 F C 0.602 176.454 175.800 0.086 0.000 1.104 274 F CA -0.479 57.499 58.000 -0.037 0.000 1.013 274 F CB 1.437 40.349 39.000 -0.146 0.000 1.136 274 F HN 0.457 nan 8.300 nan 0.000 0.470 275 Q N 4.310 124.267 119.800 0.262 0.000 2.294 275 Q HA 0.445 4.785 4.340 -0.001 0.000 0.257 275 Q C -1.333 174.789 176.000 0.204 0.000 0.955 275 Q CA -0.423 55.522 55.803 0.237 0.000 0.936 275 Q CB 0.774 29.626 28.738 0.190 0.000 1.188 275 Q HN 0.691 nan 8.270 nan 0.000 0.420 276 L N 3.680 125.003 121.223 0.167 0.000 2.334 276 L HA 0.348 4.687 4.340 -0.001 0.000 0.277 276 L C -0.150 176.765 176.870 0.074 0.000 1.075 276 L CA -0.895 54.003 54.840 0.097 0.000 0.804 276 L CB 1.010 43.091 42.059 0.037 0.000 1.174 276 L HN 0.665 nan 8.230 nan 0.000 0.438 277 M N 3.735 123.367 119.600 0.053 0.000 2.261 277 M HA 0.313 4.793 4.480 -0.001 0.000 0.349 277 M C -0.766 175.540 176.300 0.009 0.000 1.305 277 M CA -0.120 55.204 55.300 0.041 0.000 1.240 277 M CB 0.469 33.093 32.600 0.040 0.000 1.394 277 M HN 0.179 nan 8.290 nan 0.000 0.438 278 V N 3.340 123.260 119.914 0.010 0.000 2.638 278 V HA 0.371 4.490 4.120 -0.001 0.000 0.306 278 V C -0.043 176.026 176.094 -0.043 0.000 1.052 278 V CA -1.052 61.211 62.300 -0.062 0.000 0.885 278 V CB 2.392 34.123 31.823 -0.153 0.000 0.999 278 V HN 0.592 nan 8.190 nan 0.000 0.424 279 E N 3.828 123.979 120.200 -0.081 0.000 2.338 279 E HA 0.308 4.657 4.350 -0.001 0.000 0.272 279 E C -0.823 175.682 176.600 -0.158 0.000 1.029 279 E CA -0.220 56.159 56.400 -0.035 0.000 0.872 279 E CB 0.702 30.386 29.700 -0.027 0.000 1.015 279 E HN 0.617 nan 8.360 nan 0.000 0.417 280 H N 0.378 119.443 119.070 -0.009 0.000 2.651 280 H HA 0.215 4.771 4.556 -0.001 0.000 0.353 280 H C 0.089 175.438 175.328 0.034 0.000 1.178 280 H CA -0.733 55.327 56.048 0.019 0.000 1.224 280 H CB 1.805 31.583 29.762 0.026 0.000 1.702 280 H HN 0.520 nan 8.280 nan 0.000 0.550 281 T N -0.823 113.835 114.554 0.173 0.000 2.899 281 T HA 0.062 4.412 4.350 -0.001 0.000 0.295 281 T C -1.760 173.009 174.700 0.115 0.000 1.033 281 T CA -1.486 60.678 62.100 0.107 0.000 1.084 281 T CB 1.161 70.073 68.868 0.073 0.000 0.979 281 T HN 0.248 nan 8.240 nan 0.000 0.532 282 P HA -0.201 nan 4.420 nan 0.000 0.216 282 P C 1.243 178.586 177.300 0.072 0.000 1.167 282 P CA 1.528 64.665 63.100 0.063 0.000 0.933 282 P CB -0.097 31.627 31.700 0.040 0.000 0.793 283 D N -0.688 119.748 120.400 0.060 0.000 2.116 283 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 283 D C 1.834 178.184 176.300 0.083 0.000 0.998 283 D CA 1.374 55.405 54.000 0.051 0.000 0.836 283 D CB -0.564 40.251 40.800 0.025 0.000 0.951 283 D HN 0.226 nan 8.370 nan 0.000 0.449 284 E N -0.248 120.033 120.200 0.135 0.000 2.233 284 E HA -0.218 4.131 4.350 -0.001 0.000 0.199 284 E C 1.518 178.325 176.600 0.345 0.000 1.004 284 E CA 1.037 57.584 56.400 0.245 0.000 0.819 284 E CB -0.074 29.868 29.700 0.404 0.000 0.738 284 E HN 0.553 nan 8.360 nan 0.000 0.478 285 E N -0.114 120.225 120.200 0.232 0.000 2.489 285 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 285 E C 0.826 177.521 176.600 0.159 0.000 1.057 285 E CA -0.095 56.428 56.400 0.205 0.000 0.866 285 E CB -0.030 29.729 29.700 0.098 0.000 0.916 285 E HN 0.203 nan 8.360 nan 0.000 0.500 286 N N 1.029 119.803 118.700 0.123 0.000 2.238 286 N HA 0.059 4.798 4.740 -0.001 0.000 0.222 286 N C -0.360 175.182 175.510 0.053 0.000 1.133 286 N CA -0.158 52.936 53.050 0.073 0.000 0.854 286 N CB 0.459 38.971 38.487 0.041 0.000 1.041 286 N HN -0.040 nan 8.380 nan 0.000 0.510 287 I N 0.673 121.288 120.570 0.076 0.000 2.428 287 I HA 0.148 4.318 4.170 -0.001 0.000 0.296 287 I C 0.136 176.296 176.117 0.073 0.000 0.985 287 I CA -0.545 60.731 61.300 -0.040 0.000 1.260 287 I CB 1.212 38.994 38.000 -0.363 0.000 1.389 287 I HN -0.027 nan 8.210 nan 0.000 0.484 288 D N 5.074 125.490 120.400 0.026 0.000 2.416 288 D HA 0.020 4.660 4.640 -0.001 0.000 0.240 288 D C 0.703 177.060 176.300 0.095 0.000 1.250 288 D CA -0.110 53.944 54.000 0.090 0.000 0.967 288 D CB 0.220 41.052 40.800 0.053 0.000 1.059 288 D HN 0.362 nan 8.370 nan 0.000 0.512 289 W N 1.563 122.881 121.300 0.031 0.000 2.421 289 W HA -0.139 4.520 4.660 -0.001 0.000 0.270 289 W C 2.540 179.086 176.519 0.045 0.000 1.233 289 W CA 1.395 58.767 57.345 0.045 0.000 1.226 289 W CB -0.377 29.118 29.460 0.058 0.000 1.121 289 W HN 0.461 nan 8.180 nan 0.000 0.579 290 T N -2.706 112.004 114.554 0.260 0.000 3.085 290 T HA -0.034 4.316 4.350 -0.001 0.000 0.263 290 T C 1.418 176.173 174.700 0.091 0.000 1.127 290 T CA 0.742 62.951 62.100 0.181 0.000 1.103 290 T CB -0.050 68.950 68.868 0.221 0.000 0.921 290 T HN -0.087 nan 8.240 nan 0.000 0.510 291 K N 0.537 120.975 120.400 0.063 0.000 2.374 291 K HA 0.397 4.717 4.320 -0.001 0.000 0.202 291 K C 0.542 177.146 176.600 0.006 0.000 1.040 291 K CA -0.317 55.990 56.287 0.034 0.000 1.085 291 K CB 0.442 32.959 32.500 0.027 0.000 0.873 291 K HN 0.462 nan 8.250 nan 0.000 0.539 292 I N 2.537 123.093 120.570 -0.023 0.000 2.845 292 I HA -0.144 4.026 4.170 -0.001 0.000 0.296 292 I C 0.669 176.787 176.117 0.002 0.000 1.216 292 I CA 0.329 61.599 61.300 -0.049 0.000 1.438 292 I CB 0.166 38.109 38.000 -0.094 0.000 1.342 292 I HN -0.010 nan 8.210 nan 0.000 0.577 293 E N 8.580 128.794 120.200 0.023 0.000 2.200 293 E HA 0.309 4.658 4.350 -0.001 0.000 0.283 293 E C -2.350 174.303 176.600 0.089 0.000 1.015 293 E CA -1.990 54.456 56.400 0.077 0.000 0.819 293 E CB 0.800 30.544 29.700 0.073 0.000 1.081 293 E HN 0.157 nan 8.360 nan 0.000 0.397 294 P HA 0.024 nan 4.420 nan 0.000 0.262 294 P C -1.033 176.333 177.300 0.111 0.000 1.182 294 P CA 0.167 63.355 63.100 0.146 0.000 0.761 294 P CB 0.906 32.744 31.700 0.230 0.000 0.795 295 S N 1.720 117.482 115.700 0.103 0.000 2.625 295 S HA 0.710 5.180 4.470 -0.001 0.000 0.271 295 S C -1.077 173.580 174.600 0.096 0.000 1.161 295 S CA -0.594 57.660 58.200 0.089 0.000 0.820 295 S CB 1.022 64.269 63.200 0.079 0.000 1.137 295 S HN 0.256 nan 8.310 nan 0.000 0.470 296 V N 0.895 120.857 119.914 0.081 0.000 3.074 296 V HA 0.732 4.851 4.120 -0.001 0.000 0.314 296 V C -0.421 175.702 176.094 0.049 0.000 1.117 296 V CA -0.792 61.547 62.300 0.066 0.000 1.014 296 V CB 1.515 33.371 31.823 0.056 0.000 1.057 296 V HN 1.016 nan 8.190 nan 0.000 0.438 297 N N 1.096 119.791 118.700 -0.007 0.000 2.758 297 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 297 N C -0.347 175.163 175.510 0.000 0.000 1.076 297 N CA 1.496 54.500 53.050 -0.078 0.000 0.696 297 N CB -1.396 37.071 38.487 -0.032 0.000 0.979 297 N HN 1.100 nan 8.380 nan 0.000 0.550 298 F N 0.000 119.970 119.950 0.034 0.000 2.286 298 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 298 F CA 0.000 58.015 58.000 0.025 0.000 1.383 298 F CB 0.000 39.009 39.000 0.015 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574