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 3g5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQSLSL TcTVTGYSIT SDFAWNWIRQ FPGNKLEWMG DATA SEQUENCE YISYSGNTRY NPSLKSRISI TRDTSSNQFF LQLNSVTIED TATYYcVTAG DATA SEQUENCE RGFPYWGQGT LVTVSAAKTT PPSVYPLAPX XXXXXXXXXT LGcLVKGYFP DATA SEQUENCE ESVTVTANSG SLSXXVHTFP ALLQSDLYTM SSSVTVPSST WXSETVTcSV DATA SEQUENCE AHPASSTTVD KKA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.020 176.300 -0.467 0.000 2.045 1 D CA 0.000 53.870 54.000 -0.216 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 2 V N -0.160 119.140 119.914 -1.023 0.000 2.735 2 V HA 0.642 4.782 4.120 0.033 0.000 0.310 2 V C -0.820 175.103 176.094 -0.285 0.000 1.061 2 V CA -0.702 61.237 62.300 -0.602 0.000 0.913 2 V CB 1.558 32.965 31.823 -0.694 0.000 1.005 2 V HN 0.517 nan 8.190 nan 0.000 0.428 3 Q N 3.524 123.295 119.800 -0.048 0.000 2.333 3 Q HA 0.820 5.180 4.340 0.033 0.000 0.267 3 Q C -1.524 174.532 176.000 0.094 0.000 1.012 3 Q CA -0.362 55.467 55.803 0.044 0.000 0.824 3 Q CB 2.351 31.113 28.738 0.040 0.000 1.290 3 Q HN 0.568 nan 8.270 nan 0.000 0.449 4 L N 1.369 122.668 121.223 0.126 0.000 2.370 4 L HA 0.608 4.967 4.340 0.033 0.000 0.266 4 L C -0.810 176.110 176.870 0.084 0.000 1.002 4 L CA -0.476 54.437 54.840 0.121 0.000 0.818 4 L CB 2.177 44.339 42.059 0.171 0.000 1.325 4 L HN 0.536 nan 8.230 nan 0.000 0.418 5 Q N 1.358 121.178 119.800 0.034 0.000 2.268 5 Q HA 0.438 4.798 4.340 0.033 0.000 0.266 5 Q C -1.515 174.492 176.000 0.011 0.000 1.006 5 Q CA -0.737 55.086 55.803 0.034 0.000 0.824 5 Q CB 2.185 30.942 28.738 0.031 0.000 1.306 5 Q HN 0.611 nan 8.270 nan 0.000 0.424 6 E N 1.228 121.458 120.200 0.049 0.000 2.331 6 E HA 0.392 4.762 4.350 0.033 0.000 0.272 6 E C -0.809 175.825 176.600 0.057 0.000 1.036 6 E CA -0.029 56.430 56.400 0.099 0.000 0.864 6 E CB 1.447 31.250 29.700 0.172 0.000 1.035 6 E HN 0.547 nan 8.360 nan 0.000 0.408 7 S N 0.737 116.470 115.700 0.055 0.000 2.627 7 S HA 0.953 5.443 4.470 0.033 0.000 0.283 7 S C -0.002 174.599 174.600 0.003 0.000 1.127 7 S CA -0.371 57.841 58.200 0.020 0.000 0.863 7 S CB 2.107 65.317 63.200 0.017 0.000 1.121 7 S HN 0.875 nan 8.310 nan 0.000 0.479 8 G N 0.488 109.274 108.800 -0.023 0.000 2.369 8 G HA2 0.405 4.385 3.960 0.033 0.000 0.307 8 G HA3 0.405 4.385 3.960 0.033 0.000 0.307 8 G C -3.502 171.358 174.900 -0.067 0.000 1.327 8 G CA -0.875 44.194 45.100 -0.052 0.000 0.963 8 G HN 0.781 nan 8.290 nan 0.000 0.590 9 P HA 0.394 nan 4.420 nan 0.000 0.269 9 P C 0.802 178.050 177.300 -0.086 0.000 1.209 9 P CA 0.146 63.200 63.100 -0.075 0.000 0.776 9 P CB 1.547 33.204 31.700 -0.072 0.000 0.876 10 S N 1.559 117.214 115.700 -0.075 0.000 2.470 10 S HA 0.053 4.543 4.470 0.033 0.000 0.225 10 S C 0.369 174.926 174.600 -0.071 0.000 1.006 10 S CA 0.073 58.227 58.200 -0.078 0.000 0.934 10 S CB -0.353 62.793 63.200 -0.090 0.000 0.778 10 S HN 0.361 nan 8.310 nan 0.000 0.517 11 L N 1.834 123.027 121.223 -0.051 0.000 2.439 11 L HA 0.660 5.019 4.340 0.033 0.000 0.270 11 L C -1.513 175.355 176.870 -0.003 0.000 0.972 11 L CA -0.455 54.377 54.840 -0.015 0.000 0.836 11 L CB 2.063 44.132 42.059 0.017 0.000 1.255 11 L HN -0.049 nan 8.230 nan 0.000 0.404 12 V N 4.460 124.377 119.914 0.006 0.000 2.604 12 V HA 0.512 4.651 4.120 0.033 0.000 0.305 12 V C -0.135 175.979 176.094 0.034 0.000 1.043 12 V CA -0.944 61.355 62.300 -0.003 0.000 0.888 12 V CB 1.936 33.733 31.823 -0.043 0.000 0.995 12 V HN 0.652 nan 8.190 nan 0.000 0.429 13 K N 4.486 124.904 120.400 0.030 0.000 2.185 13 K HA 0.413 4.753 4.320 0.033 0.000 0.271 13 K C -2.575 174.041 176.600 0.027 0.000 1.013 13 K CA -1.500 54.812 56.287 0.041 0.000 0.943 13 K CB 0.731 33.250 32.500 0.032 0.000 0.998 13 K HN 0.385 nan 8.250 nan 0.000 0.468 14 P HA -0.101 nan 4.420 nan 0.000 0.267 14 P C 0.144 177.450 177.300 0.011 0.000 1.200 14 P CA 0.469 63.584 63.100 0.025 0.000 0.772 14 P CB 0.958 32.675 31.700 0.028 0.000 0.855 15 S N -0.486 115.218 115.700 0.005 0.000 2.261 15 S HA -0.202 4.288 4.470 0.033 0.000 0.247 15 S C 0.547 175.140 174.600 -0.012 0.000 1.195 15 S CA 1.333 59.531 58.200 -0.003 0.000 1.464 15 S CB -1.598 61.600 63.200 -0.003 0.000 1.835 15 S HN 0.642 nan 8.310 nan 0.000 0.598 16 Q N 0.511 120.303 119.800 -0.014 0.000 2.179 16 Q HA 0.628 4.988 4.340 0.033 0.000 0.174 16 Q C -0.249 175.727 176.000 -0.041 0.000 1.044 16 Q CA -0.213 55.574 55.803 -0.026 0.000 1.105 16 Q CB 0.759 29.483 28.738 -0.022 0.000 1.213 16 Q HN 0.398 nan 8.270 nan 0.000 0.574 17 S N 0.643 116.309 115.700 -0.057 0.000 2.472 17 S HA 0.420 4.909 4.470 0.033 0.000 0.303 17 S C -1.001 173.533 174.600 -0.109 0.000 1.099 17 S CA -0.690 57.461 58.200 -0.082 0.000 1.077 17 S CB 0.947 64.096 63.200 -0.085 0.000 1.031 17 S HN 0.390 nan 8.310 nan 0.000 0.487 18 L N 3.034 124.167 121.223 -0.149 0.000 2.265 18 L HA 0.641 5.001 4.340 0.033 0.000 0.288 18 L C -0.619 176.095 176.870 -0.261 0.000 1.058 18 L CA 0.487 55.193 54.840 -0.225 0.000 0.809 18 L CB 0.962 42.837 42.059 -0.308 0.000 1.179 18 L HN 0.527 nan 8.230 nan 0.000 0.429 19 S N 6.286 121.840 115.700 -0.244 0.000 2.647 19 S HA 0.716 5.205 4.470 0.033 0.000 0.300 19 S C -0.758 173.702 174.600 -0.233 0.000 1.129 19 S CA -0.529 57.536 58.200 -0.226 0.000 1.029 19 S CB 1.050 64.163 63.200 -0.144 0.000 1.007 19 S HN 0.580 nan 8.310 nan 0.000 0.484 20 L N 2.195 123.229 121.223 -0.315 0.000 2.370 20 L HA 0.652 5.011 4.340 0.033 0.000 0.266 20 L C -0.292 176.535 176.870 -0.073 0.000 1.002 20 L CA -0.697 53.976 54.840 -0.278 0.000 0.818 20 L CB 2.476 44.215 42.059 -0.534 0.000 1.325 20 L HN 0.458 nan 8.230 nan 0.000 0.418 21 T N 0.359 114.964 114.554 0.086 0.000 2.823 21 T HA 0.285 4.655 4.350 0.033 0.000 0.279 21 T C -0.924 173.809 174.700 0.056 0.000 0.998 21 T CA -0.326 61.828 62.100 0.090 0.000 0.994 21 T CB 1.612 70.560 68.868 0.133 0.000 0.960 21 T HN 0.568 nan 8.240 nan 0.000 0.448 22 c N 3.874 122.335 118.600 -0.232 0.000 2.281 22 c HA 0.614 5.204 4.570 0.033 0.000 0.323 22 c C 0.379 174.263 174.090 -0.343 0.000 1.270 22 c CA -0.335 55.746 56.329 -0.413 0.000 1.559 22 c CB -0.777 41.053 42.510 -1.133 0.000 2.239 22 c HN 0.930 nan 8.230 nan 0.000 0.488 23 T N 5.787 120.245 114.554 -0.159 0.000 2.733 23 T HA 0.405 4.775 4.350 0.033 0.000 0.294 23 T C -0.158 174.521 174.700 -0.036 0.000 0.956 23 T CA -0.219 61.824 62.100 -0.095 0.000 0.987 23 T CB 0.838 69.678 68.868 -0.046 0.000 0.920 23 T HN 0.547 nan 8.240 nan 0.000 0.470 24 V N 4.879 124.777 119.914 -0.027 0.000 2.394 24 V HA 0.600 4.740 4.120 0.033 0.000 0.282 24 V C 0.667 176.764 176.094 0.005 0.000 1.031 24 V CA -0.808 61.504 62.300 0.020 0.000 0.881 24 V CB 1.291 33.097 31.823 -0.027 0.000 0.982 24 V HN 1.078 nan 8.190 nan 0.000 0.451 25 T N 0.467 115.042 114.554 0.035 0.000 2.924 25 T HA 0.725 5.095 4.350 0.033 0.000 0.291 25 T C 0.827 175.559 174.700 0.053 0.000 1.045 25 T CA 0.061 62.178 62.100 0.029 0.000 1.015 25 T CB 1.806 70.686 68.868 0.020 0.000 1.103 25 T HN 1.627 nan 8.240 nan 0.000 0.496 26 G N -0.078 108.753 108.800 0.053 0.000 2.199 26 G HA2 -0.204 3.776 3.960 0.033 0.000 0.254 26 G HA3 -0.204 3.776 3.960 0.033 0.000 0.254 26 G C -0.206 174.801 174.900 0.177 0.000 0.982 26 G CA 0.418 45.563 45.100 0.075 0.000 0.632 26 G HN 1.269 nan 8.290 nan 0.000 0.529 27 Y N 0.029 120.332 120.300 0.006 0.000 2.465 27 Y HA 0.517 5.081 4.550 0.024 0.000 0.323 27 Y C -0.277 175.627 175.900 0.007 0.000 1.191 27 Y CA -0.148 57.980 58.100 0.046 0.000 1.082 27 Y CB 1.387 39.932 38.460 0.143 0.000 1.334 27 Y HN 0.470 nan 8.280 nan 0.000 0.449 28 S N 5.308 120.740 115.700 -0.447 0.000 2.523 28 S HA 0.244 4.733 4.470 0.033 0.000 0.275 28 S C 1.209 175.632 174.600 -0.295 0.000 1.281 28 S CA -0.310 57.685 58.200 -0.343 0.000 1.050 28 S CB 0.127 63.130 63.200 -0.329 0.000 0.937 28 S HN 0.692 nan 8.310 nan 0.000 0.492 29 I N 3.069 123.394 120.570 -0.409 0.000 2.916 29 I HA 0.014 4.204 4.170 0.033 0.000 0.267 29 I C 1.662 177.660 176.117 -0.199 0.000 1.263 29 I CA 1.258 62.135 61.300 -0.705 0.000 1.471 29 I CB -0.892 36.372 38.000 -1.227 0.000 1.089 29 I HN 0.700 nan 8.210 nan 0.000 0.468 30 T N -3.452 111.036 114.554 -0.109 0.000 3.081 30 T HA 0.203 4.572 4.350 0.033 0.000 0.250 30 T C 1.657 176.406 174.700 0.082 0.000 1.100 30 T CA 0.559 62.677 62.100 0.029 0.000 1.038 30 T CB 0.082 68.936 68.868 -0.023 0.000 0.962 30 T HN 0.306 nan 8.240 nan 0.000 0.516 31 S N 1.007 116.672 115.700 -0.059 0.000 2.377 31 S HA 0.160 4.650 4.470 0.033 0.000 0.223 31 S C 0.430 174.858 174.600 -0.286 0.000 1.030 31 S CA 0.528 58.606 58.200 -0.204 0.000 0.970 31 S CB -0.097 62.795 63.200 -0.513 0.000 0.830 31 S HN 0.692 nan 8.310 nan 0.000 0.473 32 D N -2.216 118.066 120.400 -0.196 0.000 2.764 32 D HA 0.431 5.090 4.640 0.033 0.000 0.293 32 D C -1.586 174.570 176.300 -0.241 0.000 1.287 32 D CA -0.473 53.129 54.000 -0.663 0.000 0.768 32 D CB 0.484 40.617 40.800 -1.113 0.000 1.288 32 D HN -0.083 nan 8.370 nan 0.000 0.426 33 F N -1.575 118.333 119.950 -0.069 0.000 2.183 33 F HA 0.153 4.698 4.527 0.030 0.000 0.318 33 F C 0.085 175.665 175.800 -0.368 0.000 1.269 33 F CA -0.498 57.311 58.000 -0.319 0.000 0.912 33 F CB -1.383 37.224 39.000 -0.656 0.000 4.135 33 F HN 0.414 nan 8.300 nan 0.000 0.137 34 A N -0.190 122.356 122.820 -0.458 0.000 2.325 34 A HA 0.784 5.124 4.320 0.033 0.000 0.333 34 A C -1.632 175.495 177.584 -0.761 0.000 1.155 34 A CA -0.591 51.091 52.037 -0.591 0.000 0.814 34 A CB 0.833 19.240 19.000 -0.989 0.000 1.206 34 A HN 0.652 nan 8.150 nan 0.000 0.482 35 W N 2.171 123.293 121.300 -0.297 0.000 2.391 35 W HA 0.398 5.068 4.660 0.017 0.000 0.312 35 W C -0.185 176.115 176.519 -0.365 0.000 1.003 35 W CA -0.335 56.646 57.345 -0.607 0.000 1.375 35 W CB 1.136 29.820 29.460 -1.294 0.000 1.253 35 W HN 0.642 nan 8.180 nan 0.000 0.416 36 N N 1.294 120.035 118.700 0.068 0.000 2.443 36 N HA 0.414 5.174 4.740 0.033 0.000 0.293 36 N C -1.346 174.214 175.510 0.084 0.000 1.159 36 N CA -0.708 52.497 53.050 0.259 0.000 0.904 36 N CB 1.670 40.371 38.487 0.357 0.000 1.214 36 N HN 0.254 nan 8.380 nan 0.000 0.513 37 W N 1.327 122.813 121.300 0.310 0.000 2.475 37 W HA 0.575 5.258 4.660 0.039 0.000 0.317 37 W C -0.217 176.363 176.519 0.103 0.000 1.046 37 W CA -0.465 57.008 57.345 0.214 0.000 1.215 37 W CB 0.902 30.481 29.460 0.199 0.000 1.335 37 W HN 0.148 nan 8.180 nan 0.000 0.471 38 I N 4.179 124.955 120.570 0.344 0.000 2.608 38 I HA 0.533 4.723 4.170 0.033 0.000 0.295 38 I C -0.124 176.127 176.117 0.223 0.000 1.049 38 I CA -1.401 60.044 61.300 0.241 0.000 1.063 38 I CB 1.906 40.023 38.000 0.194 0.000 1.248 38 I HN 0.407 nan 8.210 nan 0.000 0.424 39 R N 4.358 124.850 120.500 -0.014 0.000 2.803 39 R HA 0.651 5.011 4.340 0.033 0.000 0.276 39 R C -1.214 174.891 176.300 -0.324 0.000 0.978 39 R CA -0.944 54.962 56.100 -0.324 0.000 0.939 39 R CB 2.031 31.751 30.300 -0.966 0.000 1.179 39 R HN 0.567 nan 8.270 nan 0.000 0.472 40 Q N 2.401 122.025 119.800 -0.295 0.000 2.327 40 Q HA 0.321 4.680 4.340 0.033 0.000 0.270 40 Q C -1.525 174.308 176.000 -0.278 0.000 1.022 40 Q CA -0.728 54.971 55.803 -0.174 0.000 0.773 40 Q CB 1.127 29.929 28.738 0.107 0.000 1.251 40 Q HN 0.531 nan 8.270 nan 0.000 0.457 41 F N 4.174 124.135 119.950 0.018 0.000 2.410 41 F HA 0.267 4.817 4.527 0.037 0.000 0.334 41 F C -1.192 174.630 175.800 0.036 0.000 1.134 41 F CA -1.949 56.062 58.000 0.018 0.000 1.227 41 F CB 0.262 39.273 39.000 0.020 0.000 1.194 41 F HN 0.604 nan 8.300 nan 0.000 0.571 42 P HA -0.169 nan 4.420 nan 0.000 0.218 42 P C 1.209 178.586 177.300 0.129 0.000 1.147 42 P CA 1.641 64.832 63.100 0.153 0.000 0.827 42 P CB 0.026 31.817 31.700 0.151 0.000 0.778 43 G N -1.951 106.935 108.800 0.142 0.000 3.284 43 G HA2 0.027 4.007 3.960 0.033 0.000 0.236 43 G HA3 0.027 4.007 3.960 0.033 0.000 0.236 43 G C 0.257 175.215 174.900 0.096 0.000 1.158 43 G CA 0.136 45.297 45.100 0.101 0.000 0.774 43 G HN 0.251 nan 8.290 nan 0.000 0.545 44 N N -1.474 117.294 118.700 0.112 0.000 2.984 44 N HA -0.147 4.613 4.740 0.033 0.000 0.227 44 N C 0.235 175.805 175.510 0.101 0.000 0.903 44 N CA 0.490 53.591 53.050 0.085 0.000 0.995 44 N CB -0.727 37.788 38.487 0.047 0.000 1.065 44 N HN 0.330 nan 8.380 nan 0.000 0.585 45 K N 1.346 121.846 120.400 0.166 0.000 2.416 45 K HA 0.229 4.568 4.320 0.033 0.000 0.283 45 K C -0.098 176.653 176.600 0.251 0.000 1.037 45 K CA 0.354 56.765 56.287 0.206 0.000 0.995 45 K CB 0.629 33.271 32.500 0.237 0.000 0.938 45 K HN 0.125 nan 8.250 nan 0.000 0.475 46 L N 2.730 124.049 121.223 0.160 0.000 2.325 46 L HA 0.334 4.694 4.340 0.033 0.000 0.279 46 L C 0.107 177.093 176.870 0.193 0.000 1.054 46 L CA -0.268 54.646 54.840 0.123 0.000 0.804 46 L CB 1.201 43.298 42.059 0.065 0.000 1.200 46 L HN 0.656 nan 8.230 nan 0.000 0.436 47 E N 1.874 122.178 120.200 0.173 0.000 2.275 47 E HA 0.161 4.531 4.350 0.033 0.000 0.270 47 E C -1.805 174.935 176.600 0.232 0.000 0.882 47 E CA -0.799 55.748 56.400 0.246 0.000 0.758 47 E CB 1.580 31.503 29.700 0.371 0.000 1.195 47 E HN 0.491 nan 8.360 nan 0.000 0.419 48 W N 6.993 128.353 121.300 0.101 0.000 2.345 48 W HA 0.225 4.902 4.660 0.030 0.000 0.308 48 W C 0.122 176.738 176.519 0.162 0.000 1.273 48 W CA -0.148 57.266 57.345 0.116 0.000 1.243 48 W CB 0.723 30.243 29.460 0.099 0.000 1.260 48 W HN 0.712 nan 8.180 nan 0.000 0.509 49 M N 4.728 124.079 119.600 -0.415 0.000 2.429 49 M HA 0.331 4.831 4.480 0.033 0.000 0.265 49 M C 1.061 176.869 176.300 -0.820 0.000 1.120 49 M CA 1.243 56.309 55.300 -0.391 0.000 1.173 49 M CB -0.075 32.491 32.600 -0.055 0.000 1.343 49 M HN 0.573 nan 8.290 nan 0.000 0.464 50 G N -0.473 107.595 108.800 -1.219 0.000 2.321 50 G HA2 0.352 4.332 3.960 0.033 0.000 0.298 50 G HA3 0.352 4.332 3.960 0.033 0.000 0.298 50 G C -2.159 172.688 174.900 -0.088 0.000 1.385 50 G CA -0.944 43.605 45.100 -0.919 0.000 0.856 50 G HN 0.366 nan 8.290 nan 0.000 0.584 51 Y N -1.520 118.883 120.300 0.171 0.000 2.638 51 Y HA 0.864 5.434 4.550 0.033 0.000 0.339 51 Y C -0.861 175.123 175.900 0.139 0.000 1.084 51 Y CA -1.690 56.556 58.100 0.244 0.000 1.068 51 Y CB 2.136 40.773 38.460 0.294 0.000 1.294 51 Y HN 0.700 nan 8.280 nan 0.000 0.480 52 I N 2.387 123.254 120.570 0.494 0.000 2.433 52 I HA 0.489 4.679 4.170 0.033 0.000 0.292 52 I C -0.694 175.606 176.117 0.304 0.000 1.001 52 I CA -0.464 61.053 61.300 0.361 0.000 1.119 52 I CB 1.742 39.900 38.000 0.262 0.000 1.289 52 I HN 0.905 nan 8.210 nan 0.000 0.438 53 S N 5.289 121.120 115.700 0.218 0.000 2.661 53 S HA 0.100 4.590 4.470 0.033 0.000 0.265 53 S C 0.680 175.356 174.600 0.127 0.000 1.225 53 S CA -0.356 57.887 58.200 0.072 0.000 0.986 53 S CB 0.409 63.553 63.200 -0.093 0.000 1.008 53 S HN 0.727 nan 8.310 nan 0.000 0.565 54 Y N 0.322 120.737 120.300 0.192 0.000 2.315 54 Y HA -0.077 4.491 4.550 0.031 0.000 0.288 54 Y C 1.824 177.759 175.900 0.057 0.000 1.154 54 Y CA 1.101 59.300 58.100 0.164 0.000 1.229 54 Y CB -1.028 37.514 38.460 0.137 0.000 0.980 54 Y HN 0.517 nan 8.280 nan 0.000 0.540 55 S N -1.014 114.241 115.700 -0.741 0.000 2.556 55 S HA 0.451 4.940 4.470 0.033 0.000 0.216 55 S C 1.589 176.069 174.600 -0.199 0.000 0.970 55 S CA 0.029 57.937 58.200 -0.487 0.000 0.912 55 S CB -0.133 62.661 63.200 -0.677 0.000 0.790 55 S HN 1.076 nan 8.310 nan 0.000 0.504 56 G N 1.156 109.887 108.800 -0.115 0.000 2.141 56 G HA2 -0.247 3.733 3.960 0.033 0.000 0.242 56 G HA3 -0.247 3.733 3.960 0.033 0.000 0.242 56 G C -0.333 174.573 174.900 0.010 0.000 0.982 56 G CA -0.208 44.883 45.100 -0.014 0.000 0.662 56 G HN 0.596 nan 8.290 nan 0.000 0.527 57 N N 1.295 119.989 118.700 -0.009 0.000 2.472 57 N HA 0.539 5.298 4.740 0.033 0.000 0.277 57 N C 0.348 175.913 175.510 0.092 0.000 1.081 57 N CA 0.613 53.681 53.050 0.029 0.000 0.973 57 N CB 1.058 39.555 38.487 0.016 0.000 1.105 57 N HN 0.395 nan 8.380 nan 0.000 0.470 58 T N -0.194 114.351 114.554 -0.015 0.000 2.859 58 T HA 0.552 4.921 4.350 0.033 0.000 0.281 58 T C -0.275 174.164 174.700 -0.435 0.000 1.005 58 T CA -1.002 60.974 62.100 -0.206 0.000 1.025 58 T CB 1.330 69.985 68.868 -0.355 0.000 0.977 58 T HN 0.157 nan 8.240 nan 0.000 0.458 59 R N 1.707 121.774 120.500 -0.721 0.000 2.621 59 R HA 0.506 4.865 4.340 0.033 0.000 0.292 59 R C -1.583 174.327 176.300 -0.649 0.000 0.969 59 R CA -0.724 54.992 56.100 -0.640 0.000 0.887 59 R CB 1.541 31.448 30.300 -0.656 0.000 1.180 59 R HN 0.745 nan 8.270 nan 0.000 0.450 60 Y N 0.083 120.333 120.300 -0.082 0.000 2.485 60 Y HA 0.304 4.873 4.550 0.032 0.000 0.345 60 Y C 0.810 176.665 175.900 -0.076 0.000 0.998 60 Y CA -1.260 56.722 58.100 -0.198 0.000 1.059 60 Y CB 1.190 39.587 38.460 -0.104 0.000 1.234 60 Y HN 0.405 nan 8.280 nan 0.000 0.461 61 N N 3.560 122.225 118.700 -0.059 0.000 2.447 61 N HA 0.018 4.778 4.740 0.033 0.000 0.263 61 N C -1.965 173.636 175.510 0.151 0.000 1.226 61 N CA -1.060 52.091 53.050 0.167 0.000 0.906 61 N CB 1.187 39.733 38.487 0.098 0.000 1.060 61 N HN 0.344 nan 8.380 nan 0.000 0.468 62 P HA -0.157 nan 4.420 nan 0.000 0.217 62 P C 1.306 178.657 177.300 0.085 0.000 1.148 62 P CA 1.374 64.547 63.100 0.120 0.000 0.828 62 P CB 0.095 31.864 31.700 0.116 0.000 0.783 63 S N -1.281 114.474 115.700 0.090 0.000 2.419 63 S HA -0.106 4.384 4.470 0.033 0.000 0.233 63 S C 1.722 176.350 174.600 0.045 0.000 1.016 63 S CA 1.157 59.397 58.200 0.067 0.000 0.974 63 S CB -1.307 61.942 63.200 0.081 0.000 0.786 63 S HN 0.133 nan 8.310 nan 0.000 0.492 64 L N -0.105 121.139 121.223 0.034 0.000 2.575 64 L HA 0.314 4.674 4.340 0.033 0.000 0.228 64 L C 2.441 179.270 176.870 -0.068 0.000 1.075 64 L CA 0.102 54.933 54.840 -0.014 0.000 0.867 64 L CB -0.309 41.732 42.059 -0.031 0.000 1.097 64 L HN 0.200 nan 8.230 nan 0.000 0.485 65 K N 1.194 121.576 120.400 -0.031 0.000 2.090 65 K HA -0.322 4.018 4.320 0.033 0.000 0.218 65 K C 2.154 178.684 176.600 -0.116 0.000 1.055 65 K CA 2.509 58.767 56.287 -0.049 0.000 0.941 65 K CB -0.180 32.359 32.500 0.065 0.000 0.722 65 K HN 0.380 nan 8.250 nan 0.000 0.458 66 S N -0.641 115.022 115.700 -0.061 0.000 2.515 66 S HA -0.071 4.418 4.470 0.033 0.000 0.231 66 S C 1.765 176.313 174.600 -0.087 0.000 0.987 66 S CA 0.880 59.045 58.200 -0.058 0.000 0.936 66 S CB 0.077 63.262 63.200 -0.025 0.000 0.766 66 S HN 0.339 nan 8.310 nan 0.000 0.528 67 R N -0.492 119.939 120.500 -0.116 0.000 2.446 67 R HA 0.534 4.894 4.340 0.033 0.000 0.254 67 R C -0.085 176.116 176.300 -0.164 0.000 0.918 67 R CA -0.076 55.959 56.100 -0.108 0.000 1.069 67 R CB 0.444 30.703 30.300 -0.067 0.000 1.194 67 R HN 0.477 nan 8.270 nan 0.000 0.534 68 I N -0.133 120.270 120.570 -0.278 0.000 2.646 68 I HA 0.371 4.561 4.170 0.033 0.000 0.299 68 I C -1.393 174.403 176.117 -0.536 0.000 1.036 68 I CA -0.631 60.435 61.300 -0.390 0.000 1.074 68 I CB 2.238 39.965 38.000 -0.455 0.000 1.258 68 I HN -0.102 nan 8.210 nan 0.000 0.430 69 S N 6.907 122.416 115.700 -0.318 0.000 2.575 69 S HA 0.649 5.139 4.470 0.033 0.000 0.278 69 S C -1.116 173.551 174.600 0.112 0.000 1.139 69 S CA -0.548 57.581 58.200 -0.119 0.000 0.954 69 S CB 1.207 64.391 63.200 -0.027 0.000 1.054 69 S HN 0.458 nan 8.310 nan 0.000 0.483 70 I N 4.193 125.013 120.570 0.416 0.000 2.406 70 I HA 0.468 4.657 4.170 0.033 0.000 0.290 70 I C 0.303 176.676 176.117 0.426 0.000 0.999 70 I CA -0.309 61.276 61.300 0.475 0.000 1.124 70 I CB 2.202 40.585 38.000 0.639 0.000 1.289 70 I HN 0.750 nan 8.210 nan 0.000 0.441 71 T N 3.219 118.044 114.554 0.450 0.000 2.831 71 T HA 0.806 5.175 4.350 0.033 0.000 0.287 71 T C -0.595 174.437 174.700 0.555 0.000 1.070 71 T CA -1.051 61.291 62.100 0.403 0.000 1.010 71 T CB 2.238 71.269 68.868 0.271 0.000 1.264 71 T HN 0.739 nan 8.240 nan 0.000 0.532 72 R N -0.274 120.500 120.500 0.457 0.000 2.739 72 R HA 0.710 5.069 4.340 0.033 0.000 0.271 72 R C -2.171 174.372 176.300 0.404 0.000 1.010 72 R CA -0.837 55.520 56.100 0.428 0.000 0.897 72 R CB 1.694 32.123 30.300 0.215 0.000 1.236 72 R HN 0.599 nan 8.270 nan 0.000 0.466 73 D N 1.457 122.094 120.400 0.395 0.000 2.469 73 D HA 0.137 4.797 4.640 0.033 0.000 0.251 73 D C 0.556 176.926 176.300 0.116 0.000 1.173 73 D CA -0.491 53.675 54.000 0.277 0.000 0.882 73 D CB 2.029 43.071 40.800 0.403 0.000 1.129 73 D HN 0.664 nan 8.370 nan 0.000 0.549 74 T N -0.155 114.436 114.554 0.061 0.000 3.023 74 T HA -0.036 4.334 4.350 0.033 0.000 0.266 74 T C 1.687 176.382 174.700 -0.008 0.000 1.093 74 T CA 0.591 62.690 62.100 -0.002 0.000 1.129 74 T CB 0.077 68.937 68.868 -0.014 0.000 0.899 74 T HN 0.130 nan 8.240 nan 0.000 0.491 75 S N 1.553 117.263 115.700 0.017 0.000 2.402 75 S HA 0.017 4.507 4.470 0.033 0.000 0.229 75 S C 2.147 176.753 174.600 0.009 0.000 1.021 75 S CA 1.052 59.258 58.200 0.010 0.000 0.974 75 S CB -0.285 62.926 63.200 0.020 0.000 0.800 75 S HN 0.578 nan 8.310 nan 0.000 0.484 76 S N 1.005 116.722 115.700 0.028 0.000 2.535 76 S HA 0.178 4.667 4.470 0.033 0.000 0.214 76 S C 0.483 175.076 174.600 -0.012 0.000 0.980 76 S CA -0.140 58.074 58.200 0.024 0.000 0.907 76 S CB -0.150 63.093 63.200 0.071 0.000 0.790 76 S HN 0.574 nan 8.310 nan 0.000 0.510 77 N N 2.033 120.712 118.700 -0.036 0.000 2.738 77 N HA -0.178 4.581 4.740 0.033 0.000 0.249 77 N C -0.720 174.725 175.510 -0.108 0.000 1.047 77 N CA 0.620 53.614 53.050 -0.093 0.000 0.707 77 N CB -1.059 37.368 38.487 -0.101 0.000 0.937 77 N HN 0.538 nan 8.380 nan 0.000 0.545 78 Q N -0.100 119.635 119.800 -0.108 0.000 2.387 78 Q HA 0.668 5.028 4.340 0.033 0.000 0.273 78 Q C -0.520 175.306 176.000 -0.290 0.000 1.089 78 Q CA -0.964 54.683 55.803 -0.260 0.000 0.824 78 Q CB 1.418 29.921 28.738 -0.391 0.000 1.367 78 Q HN 0.321 nan 8.270 nan 0.000 0.443 79 F N -1.018 118.590 119.950 -0.570 0.000 2.611 79 F HA 0.841 5.384 4.527 0.026 0.000 0.324 79 F C -1.500 174.077 175.800 -0.373 0.000 1.061 79 F CA -1.371 56.400 58.000 -0.382 0.000 0.954 79 F CB 1.056 40.034 39.000 -0.037 0.000 1.301 79 F HN 0.347 nan 8.300 nan 0.000 0.482 80 F N 1.638 121.855 119.950 0.445 0.000 2.588 80 F HA 0.651 5.203 4.527 0.042 0.000 0.310 80 F C -1.072 174.830 175.800 0.170 0.000 1.082 80 F CA -1.012 57.139 58.000 0.253 0.000 0.929 80 F CB 2.137 41.198 39.000 0.102 0.000 1.254 80 F HN 0.617 nan 8.300 nan 0.000 0.455 81 L N 2.470 123.528 121.223 -0.276 0.000 2.322 81 L HA 0.608 4.968 4.340 0.033 0.000 0.281 81 L C -0.958 175.695 176.870 -0.362 0.000 1.014 81 L CA -0.281 54.165 54.840 -0.657 0.000 0.815 81 L CB 1.699 42.728 42.059 -1.716 0.000 1.247 81 L HN 0.738 nan 8.230 nan 0.000 0.421 82 Q N 3.992 123.657 119.800 -0.225 0.000 2.310 82 Q HA 0.615 4.975 4.340 0.033 0.000 0.270 82 Q C -1.993 173.890 176.000 -0.195 0.000 1.025 82 Q CA -0.609 55.077 55.803 -0.195 0.000 0.772 82 Q CB 1.833 30.497 28.738 -0.124 0.000 1.253 82 Q HN 0.735 nan 8.270 nan 0.000 0.450 83 L N 4.507 125.612 121.223 -0.198 0.000 2.349 83 L HA 0.588 4.948 4.340 0.033 0.000 0.278 83 L C -1.357 175.444 176.870 -0.115 0.000 0.996 83 L CA -0.196 54.555 54.840 -0.149 0.000 0.825 83 L CB 1.451 43.435 42.059 -0.124 0.000 1.243 83 L HN 0.677 nan 8.230 nan 0.000 0.412 84 N N 1.855 120.500 118.700 -0.093 0.000 2.502 84 N HA 0.261 5.021 4.740 0.033 0.000 0.280 84 N C 0.057 175.538 175.510 -0.047 0.000 1.223 84 N CA -0.036 52.971 53.050 -0.071 0.000 0.966 84 N CB 1.559 40.004 38.487 -0.070 0.000 1.203 84 N HN 0.633 nan 8.380 nan 0.000 0.565 85 S N -0.692 114.987 115.700 -0.035 0.000 3.549 85 S HA -0.156 4.334 4.470 0.033 0.000 0.366 85 S C 0.062 174.657 174.600 -0.007 0.000 1.012 85 S CA 0.245 58.433 58.200 -0.020 0.000 1.141 85 S CB -1.860 61.329 63.200 -0.020 0.000 0.910 85 S HN 0.475 nan 8.310 nan 0.000 0.471 86 V N 0.714 120.624 119.914 -0.007 0.000 2.924 86 V HA 0.805 4.945 4.120 0.033 0.000 0.305 86 V C 0.744 176.855 176.094 0.028 0.000 1.073 86 V CA 0.274 62.582 62.300 0.014 0.000 1.098 86 V CB 1.176 33.004 31.823 0.008 0.000 1.000 86 V HN 0.863 nan 8.190 nan 0.000 0.484 87 T N 0.515 115.097 114.554 0.048 0.000 2.910 87 T HA 0.605 4.975 4.350 0.033 0.000 0.287 87 T C 0.878 175.622 174.700 0.074 0.000 1.050 87 T CA -0.407 61.723 62.100 0.050 0.000 1.011 87 T CB 1.432 70.324 68.868 0.040 0.000 1.195 87 T HN 0.486 nan 8.240 nan 0.000 0.540 88 I N 0.205 120.817 120.570 0.070 0.000 2.315 88 I HA -0.177 4.013 4.170 0.033 0.000 0.251 88 I C 2.247 178.431 176.117 0.112 0.000 1.125 88 I CA 1.437 62.792 61.300 0.091 0.000 1.392 88 I CB -0.674 37.371 38.000 0.076 0.000 1.065 88 I HN 0.662 nan 8.210 nan 0.000 0.424 89 E N 0.749 121.004 120.200 0.092 0.000 2.401 89 E HA -0.169 4.201 4.350 0.033 0.000 0.199 89 E C 1.216 177.937 176.600 0.201 0.000 1.023 89 E CA 0.768 57.225 56.400 0.096 0.000 0.859 89 E CB -0.246 29.474 29.700 0.033 0.000 0.780 89 E HN 0.448 nan 8.360 nan 0.000 0.523 90 D N -0.028 120.498 120.400 0.211 0.000 2.340 90 D HA -0.010 4.650 4.640 0.033 0.000 0.220 90 D C -0.177 176.310 176.300 0.311 0.000 1.039 90 D CA 0.339 54.513 54.000 0.289 0.000 0.866 90 D CB 0.120 41.046 40.800 0.209 0.000 0.913 90 D HN 0.023 nan 8.370 nan 0.000 0.523 91 T N 1.511 116.221 114.554 0.261 0.000 2.817 91 T HA 0.411 4.781 4.350 0.033 0.000 0.295 91 T C 0.204 175.036 174.700 0.221 0.000 0.958 91 T CA 0.039 62.277 62.100 0.231 0.000 1.157 91 T CB 0.844 69.826 68.868 0.191 0.000 0.898 91 T HN 0.126 nan 8.240 nan 0.000 0.536 92 A N 3.321 126.229 122.820 0.146 0.000 2.566 92 A HA 0.656 4.996 4.320 0.033 0.000 0.290 92 A C -0.364 177.179 177.584 -0.069 0.000 1.071 92 A CA -1.004 50.966 52.037 -0.111 0.000 0.658 92 A CB 0.986 19.602 19.000 -0.640 0.000 1.285 92 A HN 0.531 nan 8.150 nan 0.000 0.427 93 T N 1.549 116.002 114.554 -0.169 0.000 2.743 93 T HA 0.545 4.915 4.350 0.033 0.000 0.293 93 T C -1.181 173.338 174.700 -0.302 0.000 0.945 93 T CA 0.573 62.583 62.100 -0.150 0.000 1.030 93 T CB -0.181 68.603 68.868 -0.140 0.000 0.912 93 T HN 0.320 nan 8.240 nan 0.000 0.483 94 Y N 2.337 122.507 120.300 -0.218 0.000 2.330 94 Y HA 0.471 5.038 4.550 0.030 0.000 0.336 94 Y C -0.310 175.538 175.900 -0.087 0.000 1.036 94 Y CA -0.933 57.141 58.100 -0.045 0.000 1.125 94 Y CB 0.862 39.332 38.460 0.016 0.000 1.194 94 Y HN 0.577 nan 8.280 nan 0.000 0.469 95 Y N 1.736 122.264 120.300 0.381 0.000 2.393 95 Y HA 0.493 5.058 4.550 0.025 0.000 0.341 95 Y C -0.042 175.949 175.900 0.151 0.000 0.988 95 Y CA -1.393 56.887 58.100 0.300 0.000 1.078 95 Y CB 1.310 39.981 38.460 0.352 0.000 1.203 95 Y HN 0.695 nan 8.280 nan 0.000 0.453 96 c N 1.750 120.344 118.600 -0.010 0.000 2.350 96 c HA 0.971 5.560 4.570 0.033 0.000 0.348 96 c C -0.417 173.593 174.090 -0.134 0.000 1.260 96 c CA -0.994 55.048 56.329 -0.478 0.000 1.966 96 c CB -0.121 41.713 42.510 -1.127 0.000 2.380 96 c HN 0.593 nan 8.230 nan 0.000 0.535 97 V N 2.695 122.528 119.914 -0.136 0.000 2.851 97 V HA 0.475 4.615 4.120 0.033 0.000 0.307 97 V C -0.001 175.943 176.094 -0.249 0.000 1.129 97 V CA -0.230 61.861 62.300 -0.349 0.000 0.932 97 V CB 2.152 33.467 31.823 -0.846 0.000 1.024 97 V HN 0.982 nan 8.190 nan 0.000 0.426 98 T N 3.600 117.946 114.554 -0.347 0.000 2.771 98 T HA 0.650 5.019 4.350 0.033 0.000 0.291 98 T C 0.137 174.474 174.700 -0.606 0.000 0.954 98 T CA -0.051 61.687 62.100 -0.603 0.000 1.045 98 T CB 1.287 69.796 68.868 -0.598 0.000 0.917 98 T HN 1.023 nan 8.240 nan 0.000 0.484 99 A N 2.504 124.917 122.820 -0.678 0.000 2.271 99 A HA 0.829 5.169 4.320 0.033 0.000 0.317 99 A C 0.778 177.934 177.584 -0.712 0.000 1.245 99 A CA -0.300 51.255 52.037 -0.804 0.000 0.857 99 A CB 0.973 19.530 19.000 -0.739 0.000 1.175 99 A HN 0.964 nan 8.150 nan 0.000 0.512 100 G N 1.740 110.107 108.800 -0.722 0.000 2.736 100 G HA2 0.247 4.227 3.960 0.033 0.000 0.152 100 G HA3 0.247 4.227 3.960 0.033 0.000 0.152 100 G C -0.278 174.398 174.900 -0.375 0.000 1.537 100 G CA -0.454 44.359 45.100 -0.478 0.000 0.861 100 G HN 0.488 nan 8.290 nan 0.000 0.736 101 R N 2.121 122.379 120.500 -0.402 0.000 2.870 101 R HA 0.498 4.858 4.340 0.033 0.000 0.254 101 R C 0.918 177.009 176.300 -0.349 0.000 1.392 101 R CA 0.322 56.245 56.100 -0.294 0.000 1.322 101 R CB -0.317 29.852 30.300 -0.218 0.000 1.205 101 R HN 1.050 nan 8.270 nan 0.000 0.597 102 G N 1.697 110.255 108.800 -0.403 0.000 2.539 102 G HA2 -0.317 3.663 3.960 0.033 0.000 0.256 102 G HA3 -0.317 3.663 3.960 0.033 0.000 0.256 102 G C -0.571 173.889 174.900 -0.733 0.000 1.233 102 G CA -0.378 44.466 45.100 -0.427 0.000 0.936 102 G HN 0.449 nan 8.290 nan 0.000 0.571 103 F N 2.384 122.241 119.950 -0.154 0.000 2.449 103 F HA 0.426 4.970 4.527 0.028 0.000 0.329 103 F C -0.851 174.893 175.800 -0.094 0.000 1.245 103 F CA -1.062 56.843 58.000 -0.158 0.000 1.193 103 F CB 1.599 40.609 39.000 0.017 0.000 1.425 103 F HN 0.250 nan 8.300 nan 0.000 0.544 104 P HA -0.121 nan 4.420 nan 0.000 0.215 104 P C -0.310 176.771 177.300 -0.365 0.000 1.157 104 P CA 1.393 64.175 63.100 -0.530 0.000 0.859 104 P CB 0.178 31.171 31.700 -1.178 0.000 0.786 105 Y N -1.171 119.119 120.300 -0.017 0.000 2.331 105 Y HA 0.438 5.015 4.550 0.044 0.000 0.338 105 Y C -0.112 175.803 175.900 0.025 0.000 0.992 105 Y CA -0.867 57.265 58.100 0.054 0.000 1.121 105 Y CB 0.516 38.945 38.460 -0.052 0.000 1.184 105 Y HN -0.072 nan 8.280 nan 0.000 0.469 106 W N 1.120 122.512 121.300 0.154 0.000 2.819 106 W HA 0.675 5.346 4.660 0.018 0.000 0.337 106 W C 0.397 177.016 176.519 0.166 0.000 1.077 106 W CA -1.314 56.112 57.345 0.135 0.000 1.226 106 W CB 1.707 31.199 29.460 0.053 0.000 1.419 106 W HN 0.746 nan 8.180 nan 0.000 0.502 107 G N 0.882 109.906 108.800 0.374 0.000 2.684 107 G HA2 0.165 4.145 3.960 0.033 0.000 0.255 107 G HA3 0.165 4.145 3.960 0.033 0.000 0.255 107 G C 0.708 175.831 174.900 0.371 0.000 1.219 107 G CA -0.317 44.958 45.100 0.292 0.000 0.901 107 G HN 0.680 nan 8.290 nan 0.000 0.548 108 Q N -0.634 119.308 119.800 0.237 0.000 2.297 108 Q HA 0.287 4.647 4.340 0.033 0.000 0.204 108 Q C 1.051 177.163 176.000 0.186 0.000 0.962 108 Q CA 0.605 56.533 55.803 0.209 0.000 0.879 108 Q CB -0.150 28.655 28.738 0.113 0.000 0.947 108 Q HN 1.538 nan 8.270 nan 0.000 0.462 109 G N -0.131 108.702 108.800 0.054 0.000 2.719 109 G HA2 -0.128 3.852 3.960 0.033 0.000 0.686 109 G HA3 -0.128 3.852 3.960 0.033 0.000 0.686 109 G C -0.907 173.869 174.900 -0.206 0.000 1.201 109 G CA -0.214 44.636 45.100 -0.415 0.000 0.768 109 G HN 0.253 nan 8.290 nan 0.000 0.629 110 T N 0.784 115.225 114.554 -0.188 0.000 2.921 110 T HA 0.555 4.924 4.350 0.033 0.000 0.297 110 T C -0.328 174.355 174.700 -0.029 0.000 1.013 110 T CA -0.400 61.658 62.100 -0.069 0.000 0.990 110 T CB 1.192 70.051 68.868 -0.015 0.000 1.023 110 T HN 1.542 nan 8.240 nan 0.000 0.447 111 L N 6.467 127.671 121.223 -0.031 0.000 2.319 111 L HA 0.678 5.038 4.340 0.033 0.000 0.280 111 L C -0.964 175.917 176.870 0.018 0.000 1.099 111 L CA 0.167 55.010 54.840 0.005 0.000 0.828 111 L CB 0.733 42.775 42.059 -0.027 0.000 1.150 111 L HN 0.446 nan 8.230 nan 0.000 0.442 112 V N 4.273 124.242 119.914 0.093 0.000 2.407 112 V HA 0.432 4.572 4.120 0.033 0.000 0.291 112 V C -0.024 176.113 176.094 0.073 0.000 1.018 112 V CA -0.574 61.744 62.300 0.029 0.000 0.842 112 V CB 1.611 33.371 31.823 -0.104 0.000 0.996 112 V HN 0.843 nan 8.190 nan 0.000 0.426 113 T N 4.427 118.994 114.554 0.022 0.000 2.767 113 T HA 0.487 4.857 4.350 0.033 0.000 0.288 113 T C -0.123 174.625 174.700 0.081 0.000 0.963 113 T CA -0.357 61.777 62.100 0.057 0.000 1.019 113 T CB 1.478 70.338 68.868 -0.012 0.000 0.923 113 T HN 0.342 nan 8.240 nan 0.000 0.468 114 V N 4.158 124.142 119.914 0.118 0.000 2.333 114 V HA 0.695 4.835 4.120 0.033 0.000 0.274 114 V C 0.172 176.355 176.094 0.148 0.000 1.028 114 V CA -0.424 61.942 62.300 0.110 0.000 0.851 114 V CB 0.564 32.444 31.823 0.095 0.000 1.000 114 V HN 1.063 nan 8.190 nan 0.000 0.456 115 S N 3.837 119.638 115.700 0.169 0.000 2.552 115 S HA 0.692 5.182 4.470 0.033 0.000 0.272 115 S C 0.260 174.941 174.600 0.135 0.000 1.150 115 S CA 0.060 58.371 58.200 0.185 0.000 0.849 115 S CB 1.986 65.394 63.200 0.346 0.000 1.113 115 S HN 0.937 nan 8.310 nan 0.000 0.458 116 A N 1.407 124.263 122.820 0.060 0.000 2.178 116 A HA 0.706 5.045 4.320 0.033 0.000 0.211 116 A C 1.293 178.860 177.584 -0.028 0.000 1.157 116 A CA 0.573 52.622 52.037 0.020 0.000 0.780 116 A CB -0.980 18.019 19.000 -0.001 0.000 0.828 116 A HN 1.636 nan 8.150 nan 0.000 0.476 117 A N 0.188 122.942 122.820 -0.110 0.000 2.466 117 A HA 0.425 4.764 4.320 0.033 0.000 0.238 117 A C 0.327 177.800 177.584 -0.185 0.000 1.074 117 A CA 0.007 51.849 52.037 -0.325 0.000 0.774 117 A CB 0.033 18.511 19.000 -0.870 0.000 1.015 117 A HN 0.351 nan 8.150 nan 0.000 0.498 118 K N 0.626 120.930 120.400 -0.160 0.000 2.118 118 K HA 0.390 4.730 4.320 0.033 0.000 0.267 118 K C -0.151 176.544 176.600 0.157 0.000 0.991 118 K CA -0.093 56.205 56.287 0.019 0.000 0.916 118 K CB 0.667 33.161 32.500 -0.010 0.000 1.041 118 K HN 0.682 nan 8.250 nan 0.000 0.455 119 T N 2.746 117.449 114.554 0.247 0.000 2.871 119 T HA 0.115 4.485 4.350 0.033 0.000 0.296 119 T C -0.439 174.405 174.700 0.240 0.000 0.998 119 T CA 0.014 62.299 62.100 0.308 0.000 1.162 119 T CB 0.206 69.195 68.868 0.202 0.000 0.947 119 T HN 0.556 nan 8.240 nan 0.000 0.536 120 T N 5.626 120.362 114.554 0.303 0.000 2.991 120 T HA 0.455 4.825 4.350 0.033 0.000 0.303 120 T C -2.666 172.180 174.700 0.244 0.000 1.015 120 T CA -1.272 60.962 62.100 0.223 0.000 1.007 120 T CB 2.051 71.026 68.868 0.178 0.000 1.034 120 T HN 0.326 nan 8.240 nan 0.000 0.446 121 P HA 0.331 nan 4.420 nan 0.000 0.274 121 P C -2.774 174.549 177.300 0.038 0.000 1.237 121 P CA -1.583 61.590 63.100 0.121 0.000 0.793 121 P CB -0.237 31.527 31.700 0.107 0.000 0.977 122 P HA 0.189 nan 4.420 nan 0.000 0.284 122 P C -0.527 176.707 177.300 -0.110 0.000 1.258 122 P CA -0.456 62.605 63.100 -0.064 0.000 0.824 122 P CB 0.593 32.159 31.700 -0.224 0.000 1.038 123 S N 0.663 116.258 115.700 -0.174 0.000 2.912 123 S HA 0.190 4.679 4.470 0.033 0.000 0.184 123 S C 0.222 174.347 174.600 -0.792 0.000 1.390 123 S CA -0.580 57.388 58.200 -0.387 0.000 1.088 123 S CB -0.692 62.314 63.200 -0.324 0.000 1.284 123 S HN 0.213 nan 8.310 nan 0.000 0.502 124 V N 3.270 122.915 119.914 -0.447 0.000 2.678 124 V HA -0.105 4.035 4.120 0.033 0.000 0.304 124 V C -0.450 175.389 176.094 -0.424 0.000 1.086 124 V CA 0.737 62.827 62.300 -0.351 0.000 1.246 124 V CB -0.885 30.841 31.823 -0.162 0.000 0.861 124 V HN 0.539 nan 8.190 nan 0.000 0.491 125 Y N 5.460 125.770 120.300 0.016 0.000 2.446 125 Y HA 0.557 5.128 4.550 0.034 0.000 0.345 125 Y C -1.975 173.926 175.900 0.001 0.000 0.984 125 Y CA -3.290 54.817 58.100 0.012 0.000 1.058 125 Y CB 1.385 39.854 38.460 0.015 0.000 1.220 125 Y HN 0.441 nan 8.280 nan 0.000 0.455 126 P HA 0.204 nan 4.420 nan 0.000 0.272 126 P C -0.902 176.424 177.300 0.043 0.000 1.240 126 P CA -0.266 62.871 63.100 0.062 0.000 0.791 126 P CB 0.824 32.559 31.700 0.059 0.000 0.978 127 L N 0.695 121.905 121.223 -0.022 0.000 2.475 127 L HA 0.547 4.907 4.340 0.033 0.000 0.253 127 L C -0.575 176.248 176.870 -0.077 0.000 1.483 127 L CA -0.312 54.511 54.840 -0.027 0.000 0.869 127 L CB -0.111 41.939 42.059 -0.015 0.000 1.086 127 L HN 0.374 nan 8.230 nan 0.000 0.514 128 A N 1.663 124.456 122.820 -0.046 0.000 2.337 128 A HA 1.000 5.339 4.320 0.033 0.000 0.331 128 A C -2.068 175.541 177.584 0.042 0.000 1.137 128 A CA -0.903 51.115 52.037 -0.031 0.000 0.807 128 A CB 0.149 19.185 19.000 0.059 0.000 1.250 128 A HN 0.456 nan 8.150 nan 0.000 0.468 141 L N 0.952 122.152 121.223 -0.038 0.000 2.194 141 L HA 1.069 5.429 4.340 0.033 0.000 0.248 141 L C 0.704 177.536 176.870 -0.063 0.000 1.071 141 L CA -0.704 54.069 54.840 -0.111 0.000 0.901 141 L CB 1.692 43.585 42.059 -0.275 0.000 1.497 141 L HN 1.025 nan 8.230 nan 0.000 0.442 142 G N -1.582 107.160 108.800 -0.098 0.000 2.488 142 G HA2 0.571 4.550 3.960 0.033 0.000 0.301 142 G HA3 0.571 4.550 3.960 0.033 0.000 0.301 142 G C -2.264 172.609 174.900 -0.045 0.000 1.339 142 G CA -0.436 44.646 45.100 -0.031 0.000 0.803 142 G HN 0.624 nan 8.290 nan 0.000 0.482 143 c N -0.682 117.922 118.600 0.007 0.000 2.782 143 c HA 0.704 5.294 4.570 0.033 0.000 0.328 143 c C -0.884 173.237 174.090 0.051 0.000 1.145 143 c CA -0.602 55.735 56.329 0.013 0.000 1.358 143 c CB 0.845 43.351 42.510 -0.006 0.000 1.841 143 c HN 0.858 nan 8.230 nan 0.000 0.477 144 L N 3.726 124.990 121.223 0.069 0.000 2.319 144 L HA 0.806 5.166 4.340 0.033 0.000 0.281 144 L C -0.876 176.042 176.870 0.079 0.000 1.005 144 L CA 0.000 54.900 54.840 0.100 0.000 0.828 144 L CB 1.356 43.499 42.059 0.139 0.000 1.227 144 L HN 0.525 nan 8.230 nan 0.000 0.415 145 V N 5.759 125.721 119.914 0.080 0.000 2.313 145 V HA 0.500 4.640 4.120 0.033 0.000 0.278 145 V C -0.121 176.072 176.094 0.165 0.000 1.017 145 V CA -0.635 61.692 62.300 0.045 0.000 0.823 145 V CB 1.062 32.879 31.823 -0.010 0.000 1.010 145 V HN 0.697 nan 8.190 nan 0.000 0.443 146 K N 2.665 123.126 120.400 0.103 0.000 2.316 146 K HA 0.678 5.018 4.320 0.033 0.000 0.251 146 K C 0.763 177.451 176.600 0.146 0.000 0.934 146 K CA -0.263 56.117 56.287 0.155 0.000 0.802 146 K CB 2.033 34.651 32.500 0.198 0.000 1.171 146 K HN 0.878 nan 8.250 nan 0.000 0.426 147 G N 1.987 110.854 108.800 0.111 0.000 2.182 147 G HA2 -0.265 3.714 3.960 0.033 0.000 0.248 147 G HA3 -0.265 3.714 3.960 0.033 0.000 0.248 147 G C -0.490 174.480 174.900 0.116 0.000 1.042 147 G CA 0.708 45.852 45.100 0.074 0.000 0.775 147 G HN 0.626 nan 8.290 nan 0.000 0.501 148 Y N -1.877 118.467 120.300 0.073 0.000 2.453 148 Y HA 0.861 5.431 4.550 0.033 0.000 0.326 148 Y C -0.353 175.730 175.900 0.304 0.000 1.186 148 Y CA -2.798 55.332 58.100 0.050 0.000 1.200 148 Y CB 1.389 39.696 38.460 -0.255 0.000 1.247 148 Y HN 0.318 nan 8.280 nan 0.000 0.482 149 F N 3.536 123.637 119.950 0.251 0.000 2.635 149 F HA 0.587 5.136 4.527 0.036 0.000 0.314 149 F C -2.874 173.112 175.800 0.310 0.000 1.119 149 F CA -2.117 56.046 58.000 0.272 0.000 1.000 149 F CB 2.290 41.394 39.000 0.173 0.000 1.278 149 F HN 0.446 nan 8.300 nan 0.000 0.446 150 P HA 0.206 nan 4.420 nan 0.000 0.321 150 P C -1.185 175.960 177.300 -0.258 0.000 1.304 150 P CA -0.348 62.289 63.100 -0.772 0.000 0.759 150 P CB 0.598 31.826 31.700 -0.787 0.000 1.385 151 E N -0.385 119.490 120.200 -0.542 0.000 2.493 151 E HA 0.218 4.588 4.350 0.033 0.000 0.255 151 E C -0.213 176.333 176.600 -0.089 0.000 0.999 151 E CA 0.869 57.040 56.400 -0.382 0.000 0.934 151 E CB -0.664 28.737 29.700 -0.498 0.000 0.940 151 E HN 0.376 nan 8.360 nan 0.000 0.473 152 S N 3.001 118.729 115.700 0.047 0.000 3.895 152 S HA 0.113 4.603 4.470 0.033 0.000 0.096 152 S C -1.293 173.338 174.600 0.052 0.000 0.858 152 S CA -0.030 58.182 58.200 0.020 0.000 0.827 152 S CB -1.232 61.935 63.200 -0.055 0.000 1.078 152 S HN 0.565 nan 8.310 nan 0.000 0.717 153 V N 0.523 120.398 119.914 -0.065 0.000 2.715 153 V HA 1.029 5.169 4.120 0.033 0.000 0.310 153 V C -0.325 175.721 176.094 -0.081 0.000 1.054 153 V CA -0.266 61.953 62.300 -0.136 0.000 0.928 153 V CB 1.603 33.184 31.823 -0.403 0.000 1.007 153 V HN 0.562 nan 8.190 nan 0.000 0.437 154 T N 1.027 115.539 114.554 -0.071 0.000 2.928 154 T HA 0.731 5.101 4.350 0.033 0.000 0.296 154 T C -0.548 174.123 174.700 -0.048 0.000 1.000 154 T CA -0.596 61.475 62.100 -0.049 0.000 0.989 154 T CB 1.180 70.024 68.868 -0.039 0.000 1.005 154 T HN 1.514 nan 8.240 nan 0.000 0.442 155 V N 0.299 120.190 119.914 -0.038 0.000 2.459 155 V HA 0.874 5.013 4.120 0.033 0.000 0.295 155 V C -0.376 175.700 176.094 -0.030 0.000 1.029 155 V CA -0.694 61.586 62.300 -0.033 0.000 0.874 155 V CB 1.221 33.030 31.823 -0.022 0.000 0.985 155 V HN 1.025 nan 8.190 nan 0.000 0.438 156 T N 3.559 118.097 114.554 -0.028 0.000 2.840 156 T HA 0.775 5.145 4.350 0.033 0.000 0.287 156 T C -0.032 174.654 174.700 -0.023 0.000 0.991 156 T CA -0.127 61.958 62.100 -0.026 0.000 0.964 156 T CB 1.561 70.415 68.868 -0.022 0.000 0.954 156 T HN 1.266 nan 8.240 nan 0.000 0.438 157 A N 3.398 126.202 122.820 -0.026 0.000 2.260 157 A HA 0.633 4.973 4.320 0.033 0.000 0.314 157 A C 0.648 178.224 177.584 -0.013 0.000 1.257 157 A CA -0.617 51.406 52.037 -0.023 0.000 0.871 157 A CB -0.160 18.820 19.000 -0.033 0.000 1.166 157 A HN 0.809 nan 8.150 nan 0.000 0.522 158 N N 1.231 119.930 118.700 -0.002 0.000 2.725 158 N HA -0.174 4.586 4.740 0.033 0.000 0.251 158 N C 0.210 175.723 175.510 0.005 0.000 1.031 158 N CA 1.406 54.461 53.050 0.010 0.000 0.720 158 N CB -1.344 37.153 38.487 0.017 0.000 0.930 158 N HN 0.959 nan 8.380 nan 0.000 0.543 159 S N -2.425 113.276 115.700 0.001 0.000 3.641 159 S HA -0.145 4.345 4.470 0.033 0.000 0.346 159 S C 1.226 175.824 174.600 -0.005 0.000 1.074 159 S CA 1.783 59.983 58.200 -0.001 0.000 1.026 159 S CB -1.613 61.589 63.200 0.004 0.000 0.908 159 S HN 1.618 nan 8.310 nan 0.000 0.479 160 G N -0.312 108.482 108.800 -0.010 0.000 2.148 160 G HA2 -0.349 3.631 3.960 0.033 0.000 0.254 160 G HA3 -0.349 3.631 3.960 0.033 0.000 0.254 160 G C 0.873 175.765 174.900 -0.014 0.000 0.981 160 G CA 1.045 46.137 45.100 -0.014 0.000 0.670 160 G HN 1.130 nan 8.290 nan 0.000 0.528 161 S N -1.303 114.392 115.700 -0.009 0.000 2.414 161 S HA 0.236 4.725 4.470 0.033 0.000 0.227 161 S C 1.200 175.792 174.600 -0.013 0.000 1.022 161 S CA 0.654 58.850 58.200 -0.007 0.000 0.958 161 S CB -0.107 63.094 63.200 0.001 0.000 0.797 161 S HN 0.555 nan 8.310 nan 0.000 0.493 162 L N 2.628 123.839 121.223 -0.019 0.000 2.313 162 L HA 0.513 4.872 4.340 0.033 0.000 0.282 162 L C -0.163 176.679 176.870 -0.047 0.000 1.092 162 L CA 0.429 55.250 54.840 -0.031 0.000 0.831 162 L CB 0.671 42.714 42.059 -0.028 0.000 1.159 162 L HN 0.176 nan 8.230 nan 0.000 0.442 167 H N 2.158 121.131 119.070 -0.160 0.000 2.459 167 H HA 0.606 5.182 4.556 0.033 0.000 0.332 167 H C -0.354 174.701 175.328 -0.456 0.000 1.094 167 H CA -0.360 55.461 56.048 -0.379 0.000 1.224 167 H CB 2.204 31.628 29.762 -0.564 0.000 1.449 167 H HN 0.575 nan 8.280 nan 0.000 0.484 168 T N 5.009 119.367 114.554 -0.327 0.000 2.770 168 T HA 0.299 4.669 4.350 0.033 0.000 0.297 168 T C 0.000 174.519 174.700 -0.302 0.000 0.997 168 T CA -0.566 61.401 62.100 -0.222 0.000 0.949 168 T CB -0.192 68.619 68.868 -0.094 0.000 0.941 168 T HN 0.207 nan 8.240 nan 0.000 0.457 169 F N 5.003 124.990 119.950 0.063 0.000 2.410 169 F HA 0.388 4.936 4.527 0.035 0.000 0.349 169 F C -1.600 174.238 175.800 0.062 0.000 1.117 169 F CA -2.657 55.374 58.000 0.053 0.000 1.104 169 F CB 0.536 39.562 39.000 0.044 0.000 1.122 169 F HN 0.317 nan 8.300 nan 0.000 0.483 170 P HA 0.132 nan 4.420 nan 0.000 0.269 170 P C -0.615 176.795 177.300 0.184 0.000 1.215 170 P CA -0.361 62.832 63.100 0.156 0.000 0.780 170 P CB 0.652 32.424 31.700 0.119 0.000 0.898 171 A N 2.441 125.373 122.820 0.186 0.000 2.445 171 A HA 0.375 4.715 4.320 0.033 0.000 0.242 171 A C -0.234 177.497 177.584 0.244 0.000 1.075 171 A CA 0.129 52.310 52.037 0.240 0.000 0.777 171 A CB -0.498 18.660 19.000 0.265 0.000 1.013 171 A HN 0.464 nan 8.150 nan 0.000 0.493 172 L N 1.011 122.358 121.223 0.207 0.000 2.341 172 L HA 0.525 4.885 4.340 0.033 0.000 0.267 172 L C -0.488 176.394 176.870 0.020 0.000 1.009 172 L CA -0.491 54.423 54.840 0.122 0.000 0.819 172 L CB 1.788 43.886 42.059 0.064 0.000 1.323 172 L HN 0.656 nan 8.230 nan 0.000 0.425 173 L N 2.777 123.929 121.223 -0.118 0.000 2.257 173 L HA 0.487 4.846 4.340 0.033 0.000 0.290 173 L C -0.496 176.266 176.870 -0.180 0.000 1.044 173 L CA 0.152 54.792 54.840 -0.332 0.000 0.810 173 L CB 0.724 42.527 42.059 -0.427 0.000 1.193 173 L HN 0.759 nan 8.230 nan 0.000 0.425 174 Q N 2.516 122.218 119.800 -0.163 0.000 2.321 174 Q HA 0.583 4.943 4.340 0.033 0.000 0.270 174 Q C -0.201 175.735 176.000 -0.107 0.000 1.032 174 Q CA -0.587 55.155 55.803 -0.102 0.000 0.784 174 Q CB 1.481 30.186 28.738 -0.055 0.000 1.264 174 Q HN 0.537 nan 8.270 nan 0.000 0.448 175 S N 2.371 118.014 115.700 -0.096 0.000 3.641 175 S HA -0.214 4.276 4.470 0.033 0.000 0.346 175 S C 0.236 174.758 174.600 -0.130 0.000 1.074 175 S CA 1.159 59.304 58.200 -0.092 0.000 1.026 175 S CB -1.419 61.743 63.200 -0.064 0.000 0.908 175 S HN 1.106 nan 8.310 nan 0.000 0.479 176 D N -1.935 118.363 120.400 -0.171 0.000 2.978 176 D HA -0.179 4.481 4.640 0.033 0.000 0.205 176 D C -0.238 175.897 176.300 -0.274 0.000 1.093 176 D CA 1.603 55.460 54.000 -0.238 0.000 1.006 176 D CB -0.682 39.971 40.800 -0.245 0.000 1.116 176 D HN 0.493 nan 8.370 nan 0.000 0.419 177 L N 0.067 121.169 121.223 -0.201 0.000 2.334 177 L HA 0.462 4.822 4.340 0.033 0.000 0.270 177 L C 0.463 177.183 176.870 -0.249 0.000 1.018 177 L CA -0.611 54.155 54.840 -0.123 0.000 0.811 177 L CB 0.609 42.636 42.059 -0.053 0.000 1.271 177 L HN -0.106 nan 8.230 nan 0.000 0.443 178 Y N -0.127 119.998 120.300 -0.291 0.000 2.320 178 Y HA 0.476 5.047 4.550 0.035 0.000 0.324 178 Y C 0.541 176.181 175.900 -0.433 0.000 1.190 178 Y CA -0.095 57.714 58.100 -0.486 0.000 1.215 178 Y CB 1.561 39.468 38.460 -0.922 0.000 1.221 178 Y HN 0.432 nan 8.280 nan 0.000 0.486 179 T N 4.785 119.341 114.554 0.004 0.000 2.881 179 T HA 0.620 4.989 4.350 0.033 0.000 0.290 179 T C -0.768 174.054 174.700 0.203 0.000 1.000 179 T CA -0.794 61.378 62.100 0.121 0.000 0.978 179 T CB 0.895 69.809 68.868 0.078 0.000 0.997 179 T HN 0.555 nan 8.240 nan 0.000 0.443 180 M N 0.866 120.630 119.600 0.274 0.000 2.779 180 M HA 0.928 5.428 4.480 0.033 0.000 0.277 180 M C -0.586 175.825 176.300 0.186 0.000 1.284 180 M CA -0.830 54.609 55.300 0.233 0.000 0.801 180 M CB 1.578 34.338 32.600 0.266 0.000 1.712 180 M HN 0.469 nan 8.290 nan 0.000 0.453 181 S N -0.830 114.994 115.700 0.208 0.000 2.671 181 S HA 0.935 5.425 4.470 0.033 0.000 0.277 181 S C -1.045 173.748 174.600 0.321 0.000 1.165 181 S CA -0.491 57.830 58.200 0.201 0.000 0.822 181 S CB 1.491 64.759 63.200 0.113 0.000 1.150 181 S HN 1.225 nan 8.310 nan 0.000 0.479 182 S N 0.199 116.062 115.700 0.272 0.000 2.533 182 S HA 0.783 5.273 4.470 0.033 0.000 0.271 182 S C -1.315 173.425 174.600 0.234 0.000 1.143 182 S CA -0.229 58.121 58.200 0.250 0.000 0.891 182 S CB 1.448 64.705 63.200 0.095 0.000 1.105 182 S HN 1.642 nan 8.310 nan 0.000 0.468 183 S N 2.352 118.206 115.700 0.256 0.000 2.526 183 S HA 0.838 5.328 4.470 0.033 0.000 0.293 183 S C -1.070 173.577 174.600 0.079 0.000 1.092 183 S CA -0.666 57.657 58.200 0.205 0.000 0.980 183 S CB 1.560 64.982 63.200 0.370 0.000 1.048 183 S HN 0.924 nan 8.310 nan 0.000 0.483 184 V N 2.075 122.005 119.914 0.027 0.000 2.769 184 V HA 0.803 4.943 4.120 0.033 0.000 0.312 184 V C -0.967 175.125 176.094 -0.004 0.000 1.061 184 V CA -0.162 62.125 62.300 -0.022 0.000 0.931 184 V CB 2.347 34.144 31.823 -0.043 0.000 1.010 184 V HN 1.135 nan 8.190 nan 0.000 0.433 185 T N 5.705 120.250 114.554 -0.014 0.000 2.847 185 T HA 0.615 4.985 4.350 0.033 0.000 0.291 185 T C -0.723 173.982 174.700 0.008 0.000 0.998 185 T CA -0.362 61.744 62.100 0.011 0.000 0.967 185 T CB 1.154 70.038 68.868 0.027 0.000 0.954 185 T HN 0.978 nan 8.240 nan 0.000 0.441 186 V N 1.687 121.616 119.914 0.026 0.000 2.823 186 V HA 0.822 4.962 4.120 0.033 0.000 0.312 186 V C -2.836 173.285 176.094 0.046 0.000 1.072 186 V CA -2.899 59.422 62.300 0.035 0.000 0.937 186 V CB 1.099 32.953 31.823 0.051 0.000 1.013 186 V HN 0.517 nan 8.190 nan 0.000 0.430 187 P HA 0.246 nan 4.420 nan 0.000 0.268 187 P C 0.545 177.876 177.300 0.052 0.000 1.205 187 P CA -0.092 63.032 63.100 0.040 0.000 0.771 187 P CB 0.597 32.316 31.700 0.031 0.000 0.858 188 S N -0.481 115.250 115.700 0.051 0.000 3.110 188 S HA 0.011 4.501 4.470 0.033 0.000 0.253 188 S C 0.730 175.357 174.600 0.046 0.000 1.074 188 S CA -0.070 58.164 58.200 0.058 0.000 1.201 188 S CB -0.979 62.253 63.200 0.053 0.000 0.889 188 S HN 0.314 nan 8.310 nan 0.000 0.490 189 S N 1.296 117.022 115.700 0.043 0.000 2.568 189 S HA 0.189 4.679 4.470 0.033 0.000 0.232 189 S C 1.013 175.638 174.600 0.042 0.000 0.975 189 S CA 0.043 58.263 58.200 0.034 0.000 0.949 189 S CB 0.270 63.485 63.200 0.026 0.000 0.829 189 S HN 0.879 nan 8.310 nan 0.000 0.479 190 T N -2.376 112.219 114.554 0.068 0.000 2.551 190 T HA 0.437 4.807 4.350 0.033 0.000 0.249 190 T C -0.373 174.422 174.700 0.158 0.000 0.851 190 T CA -0.731 61.429 62.100 0.100 0.000 1.149 190 T CB 0.444 69.380 68.868 0.114 0.000 1.456 190 T HN 0.210 nan 8.240 nan 0.000 0.514 194 E N 2.319 122.530 120.200 0.019 0.000 2.343 194 E HA 0.442 4.812 4.350 0.033 0.000 0.269 194 E C -0.760 175.903 176.600 0.105 0.000 1.047 194 E CA -0.207 56.223 56.400 0.049 0.000 0.874 194 E CB 1.090 30.831 29.700 0.067 0.000 1.033 194 E HN 0.435 nan 8.360 nan 0.000 0.409 195 T N 1.111 115.730 114.554 0.108 0.000 2.907 195 T HA 0.268 4.638 4.350 0.033 0.000 0.298 195 T C -0.135 174.737 174.700 0.286 0.000 1.017 195 T CA -0.594 61.629 62.100 0.205 0.000 1.118 195 T CB 0.761 69.705 68.868 0.128 0.000 0.948 195 T HN 0.107 nan 8.240 nan 0.000 0.531 196 V N 2.639 122.840 119.914 0.478 0.000 2.483 196 V HA 0.629 4.769 4.120 0.033 0.000 0.297 196 V C 0.073 176.229 176.094 0.104 0.000 1.027 196 V CA -0.634 61.796 62.300 0.216 0.000 0.855 196 V CB 1.932 33.811 31.823 0.094 0.000 0.995 196 V HN 1.031 nan 8.190 nan 0.000 0.424 197 T N 4.380 118.965 114.554 0.052 0.000 2.886 197 T HA 0.464 4.834 4.350 0.033 0.000 0.292 197 T C -0.473 174.221 174.700 -0.010 0.000 1.012 197 T CA -0.434 61.680 62.100 0.023 0.000 0.982 197 T CB 0.799 69.702 68.868 0.057 0.000 1.018 197 T HN 1.000 nan 8.240 nan 0.000 0.451 198 c N 3.344 121.926 118.600 -0.030 0.000 2.319 198 c HA 0.848 5.438 4.570 0.033 0.000 0.335 198 c C 0.481 174.560 174.090 -0.019 0.000 1.274 198 c CA -0.730 55.582 56.329 -0.029 0.000 1.806 198 c CB -0.078 42.408 42.510 -0.039 0.000 2.329 198 c HN 0.733 nan 8.230 nan 0.000 0.524 199 S N 2.616 118.305 115.700 -0.018 0.000 2.422 199 S HA 0.535 5.025 4.470 0.033 0.000 0.298 199 S C -0.183 174.401 174.600 -0.027 0.000 1.118 199 S CA -0.326 57.863 58.200 -0.017 0.000 1.083 199 S CB 0.733 63.927 63.200 -0.010 0.000 0.971 199 S HN 0.732 nan 8.310 nan 0.000 0.478 200 V N 3.937 123.831 119.914 -0.033 0.000 2.328 200 V HA 0.668 4.808 4.120 0.033 0.000 0.278 200 V C 0.206 176.274 176.094 -0.044 0.000 1.021 200 V CA -0.681 61.590 62.300 -0.049 0.000 0.838 200 V CB 0.998 32.781 31.823 -0.067 0.000 0.999 200 V HN 0.898 nan 8.190 nan 0.000 0.447 201 A N 3.649 126.443 122.820 -0.043 0.000 2.318 201 A HA 0.675 5.014 4.320 0.033 0.000 0.324 201 A C -0.365 177.214 177.584 -0.008 0.000 1.170 201 A CA -0.460 51.561 52.037 -0.027 0.000 0.810 201 A CB 0.571 19.552 19.000 -0.031 0.000 1.198 201 A HN 0.971 nan 8.150 nan 0.000 0.484 202 H N 4.607 123.604 119.070 -0.122 0.000 2.569 202 H HA 0.261 4.837 4.556 0.034 0.000 0.247 202 H C -2.272 173.000 175.328 -0.094 0.000 1.346 202 H CA -1.761 54.198 56.048 -0.149 0.000 1.502 202 H CB 1.350 30.996 29.762 -0.193 0.000 1.512 202 H HN 0.388 nan 8.280 nan 0.000 0.502 203 P HA -0.213 nan 4.420 nan 0.000 0.220 203 P C 1.198 178.302 177.300 -0.326 0.000 1.155 203 P CA 2.106 65.062 63.100 -0.241 0.000 0.880 203 P CB 0.109 31.706 31.700 -0.171 0.000 0.790 204 A N -1.878 120.614 122.820 -0.547 0.000 2.252 204 A HA 0.060 4.399 4.320 0.033 0.000 0.207 204 A C 2.138 179.523 177.584 -0.330 0.000 1.194 204 A CA 1.271 53.067 52.037 -0.400 0.000 0.809 204 A CB -0.844 17.970 19.000 -0.311 0.000 0.814 204 A HN 0.176 nan 8.150 nan 0.000 0.482 205 S N -1.990 113.486 115.700 -0.373 0.000 2.604 205 S HA 0.200 4.690 4.470 0.033 0.000 0.235 205 S C 0.891 175.470 174.600 -0.034 0.000 1.043 205 S CA 0.818 58.987 58.200 -0.052 0.000 0.997 205 S CB 0.051 63.399 63.200 0.247 0.000 0.956 205 S HN 0.597 nan 8.310 nan 0.000 0.535 206 S N 1.498 117.147 115.700 -0.086 0.000 3.143 206 S HA -0.160 4.330 4.470 0.033 0.000 0.291 206 S C 0.333 174.923 174.600 -0.017 0.000 1.294 206 S CA 1.392 59.562 58.200 -0.049 0.000 1.115 206 S CB -2.184 60.996 63.200 -0.034 0.000 1.318 206 S HN 0.940 nan 8.310 nan 0.000 0.685 207 T N 0.066 114.626 114.554 0.009 0.000 2.743 207 T HA 0.499 4.869 4.350 0.033 0.000 0.293 207 T C 0.026 174.737 174.700 0.018 0.000 0.945 207 T CA -0.404 61.711 62.100 0.026 0.000 1.030 207 T CB 1.294 70.195 68.868 0.054 0.000 0.912 207 T HN 0.077 nan 8.240 nan 0.000 0.483 208 T N 4.397 118.952 114.554 0.002 0.000 3.579 208 T HA 0.255 4.625 4.350 0.033 0.000 0.328 208 T C 0.604 175.299 174.700 -0.009 0.000 1.481 208 T CA -0.619 61.477 62.100 -0.006 0.000 1.144 208 T CB -0.658 68.204 68.868 -0.010 0.000 1.205 208 T HN 0.695 nan 8.240 nan 0.000 0.812 209 V N 3.813 123.719 119.914 -0.014 0.000 2.484 209 V HA 0.019 4.159 4.120 0.033 0.000 0.276 209 V C 0.928 177.004 176.094 -0.031 0.000 0.976 209 V CA -0.906 61.378 62.300 -0.028 0.000 1.141 209 V CB -1.329 30.469 31.823 -0.042 0.000 0.975 209 V HN 0.749 nan 8.190 nan 0.000 0.466 210 D N 4.163 124.553 120.400 -0.016 0.000 2.377 210 D HA 0.508 5.168 4.640 0.033 0.000 0.245 210 D C -0.218 176.077 176.300 -0.007 0.000 1.196 210 D CA -0.667 53.328 54.000 -0.008 0.000 0.962 210 D CB 0.870 41.668 40.800 -0.003 0.000 1.127 210 D HN 0.648 nan 8.370 nan 0.000 0.471 211 K N -0.002 120.400 120.400 0.004 0.000 4.157 211 K HA 0.071 4.411 4.320 0.033 0.000 0.802 211 K C -1.798 174.806 176.600 0.006 0.000 1.043 211 K CA -0.295 56.000 56.287 0.014 0.000 0.916 211 K CB -0.342 32.163 32.500 0.008 0.000 2.113 211 K HN 0.911 nan 8.250 nan 0.000 0.336 212 K N 3.071 123.482 120.400 0.017 0.000 2.062 212 K HA 0.102 4.441 4.320 0.033 0.000 1.030 212 K C -0.314 176.341 176.600 0.092 0.000 0.820 212 K CA 0.496 56.818 56.287 0.059 0.000 0.954 212 K CB -1.326 31.208 32.500 0.056 0.000 3.382 212 K HN 1.446 nan 8.250 nan 0.000 0.135 213 A N 0.000 122.905 122.820 0.141 0.000 2.254 213 A HA 0.000 4.340 4.320 0.033 0.000 0.244 213 A CA 0.000 52.218 52.037 0.301 0.000 0.836 213 A CB 0.000 19.288 19.000 0.480 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486