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 1v7n_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVVLTQSPGI MSASPGEKVT ITcSASSSVS YMYWFQQKPG TSPKLWIYST DATA SEQUENCE SNLASGVPAR FRGSGSGTSY SLTISRMEAE DAATYYcQQR SGYPRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 V N 0.730 120.631 119.914 -0.021 0.000 2.811 2 V HA 0.248 4.364 4.120 -0.008 0.000 0.302 2 V C 0.617 176.701 176.094 -0.017 0.000 1.063 2 V CA -0.213 62.074 62.300 -0.021 0.000 1.088 2 V CB 1.483 33.283 31.823 -0.038 0.000 0.982 2 V HN 0.056 nan 8.190 nan 0.000 0.485 3 V N 5.843 125.754 119.914 -0.004 0.000 2.334 3 V HA 0.371 4.487 4.120 -0.008 0.000 0.281 3 V C -0.078 176.021 176.094 0.008 0.000 1.016 3 V CA -0.336 61.967 62.300 0.006 0.000 0.832 3 V CB 1.323 33.155 31.823 0.016 0.000 0.999 3 V HN 0.644 nan 8.190 nan 0.000 0.439 4 L N 5.381 126.606 121.223 0.003 0.000 2.305 4 L HA 0.597 4.932 4.340 -0.008 0.000 0.281 4 L C 0.060 176.954 176.870 0.039 0.000 1.085 4 L CA -0.070 54.771 54.840 0.002 0.000 0.813 4 L CB 1.437 43.475 42.059 -0.035 0.000 1.157 4 L HN 0.556 nan 8.230 nan 0.000 0.436 5 T N 1.998 116.581 114.554 0.049 0.000 2.965 5 T HA 0.326 4.671 4.350 -0.008 0.000 0.306 5 T C -0.558 174.194 174.700 0.086 0.000 0.991 5 T CA -0.822 61.318 62.100 0.066 0.000 1.001 5 T CB 1.391 70.295 68.868 0.059 0.000 0.984 5 T HN 0.445 nan 8.240 nan 0.000 0.446 6 Q N 1.735 121.594 119.800 0.099 0.000 2.257 6 Q HA 0.438 4.773 4.340 -0.008 0.000 0.255 6 Q C 0.952 177.022 176.000 0.116 0.000 0.920 6 Q CA -0.589 55.295 55.803 0.135 0.000 0.927 6 Q CB 1.971 30.798 28.738 0.149 0.000 1.229 6 Q HN 0.618 nan 8.270 nan 0.000 0.433 7 S N 2.769 118.547 115.700 0.130 0.000 2.462 7 S HA -0.049 4.416 4.470 -0.008 0.000 0.219 7 S C -1.486 173.160 174.600 0.076 0.000 1.048 7 S CA 0.864 59.122 58.200 0.097 0.000 1.119 7 S CB -0.609 62.650 63.200 0.097 0.000 1.100 7 S HN 0.546 nan 8.310 nan 0.000 0.411 8 P HA 0.322 nan 4.420 nan 0.000 0.280 8 P C 0.371 177.702 177.300 0.051 0.000 1.244 8 P CA -0.121 63.012 63.100 0.055 0.000 0.784 8 P CB 0.978 32.710 31.700 0.053 0.000 0.913 9 G N 2.114 110.935 108.800 0.036 0.000 2.437 9 G HA2 0.131 4.086 3.960 -0.008 0.000 0.212 9 G HA3 0.131 4.086 3.960 -0.008 0.000 0.212 9 G C 0.204 175.112 174.900 0.013 0.000 1.174 9 G CA 0.212 45.327 45.100 0.024 0.000 0.811 9 G HN 0.462 nan 8.290 nan 0.000 0.537 10 I N 0.925 121.506 120.570 0.017 0.000 2.569 10 I HA 0.423 4.588 4.170 -0.008 0.000 0.290 10 I C -0.404 175.731 176.117 0.030 0.000 1.088 10 I CA -0.734 60.578 61.300 0.019 0.000 1.047 10 I CB 2.355 40.361 38.000 0.011 0.000 1.237 10 I HN 0.173 nan 8.210 nan 0.000 0.421 11 M N 3.941 123.567 119.600 0.043 0.000 2.690 11 M HA 0.744 5.219 4.480 -0.008 0.000 0.302 11 M C -1.094 175.242 176.300 0.060 0.000 1.234 11 M CA -0.413 54.915 55.300 0.047 0.000 0.853 11 M CB 2.406 35.034 32.600 0.046 0.000 1.748 11 M HN 0.528 nan 8.290 nan 0.000 0.469 12 S N 1.393 117.129 115.700 0.060 0.000 2.482 12 S HA 0.929 5.394 4.470 -0.008 0.000 0.303 12 S C -0.961 173.676 174.600 0.061 0.000 1.091 12 S CA -0.308 57.938 58.200 0.076 0.000 1.057 12 S CB 1.625 64.882 63.200 0.094 0.000 1.031 12 S HN 1.175 nan 8.310 nan 0.000 0.485 13 A N 2.510 125.364 122.820 0.057 0.000 2.454 13 A HA 0.819 5.134 4.320 -0.008 0.000 0.302 13 A C -0.242 177.357 177.584 0.026 0.000 1.079 13 A CA -0.802 51.256 52.037 0.035 0.000 0.731 13 A CB 1.743 20.757 19.000 0.023 0.000 1.299 13 A HN 0.791 nan 8.150 nan 0.000 0.413 14 S N 2.312 118.021 115.700 0.014 0.000 2.525 14 S HA 0.549 5.014 4.470 -0.008 0.000 0.278 14 S C -2.502 172.091 174.600 -0.011 0.000 1.234 14 S CA -0.864 57.338 58.200 0.004 0.000 1.058 14 S CB 0.628 63.832 63.200 0.006 0.000 0.983 14 S HN 0.526 nan 8.310 nan 0.000 0.495 15 P HA -0.097 nan 4.420 nan 0.000 0.261 15 P C 0.839 178.122 177.300 -0.027 0.000 1.140 15 P CA 1.436 64.519 63.100 -0.027 0.000 0.757 15 P CB -0.193 31.488 31.700 -0.033 0.000 0.735 16 G N 1.489 110.268 108.800 -0.035 0.000 2.155 16 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.257 16 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.257 16 G C 0.153 175.029 174.900 -0.040 0.000 0.983 16 G CA 0.427 45.503 45.100 -0.040 0.000 0.676 16 G HN 0.712 nan 8.290 nan 0.000 0.528 17 E N -0.004 120.174 120.200 -0.037 0.000 2.254 17 E HA 0.546 4.892 4.350 -0.008 0.000 0.261 17 E C -0.027 176.545 176.600 -0.047 0.000 1.051 17 E CA -0.997 55.384 56.400 -0.032 0.000 0.902 17 E CB 0.688 30.378 29.700 -0.018 0.000 1.168 17 E HN 0.123 nan 8.360 nan 0.000 0.423 18 K N 1.625 121.999 120.400 -0.043 0.000 2.316 18 K HA 0.209 4.524 4.320 -0.008 0.000 0.289 18 K C -1.093 175.474 176.600 -0.055 0.000 1.070 18 K CA -0.374 55.879 56.287 -0.057 0.000 0.928 18 K CB 1.161 33.631 32.500 -0.050 0.000 1.039 18 K HN 0.257 nan 8.250 nan 0.000 0.480 19 V N 3.316 123.184 119.914 -0.077 0.000 2.407 19 V HA 0.219 4.334 4.120 -0.008 0.000 0.278 19 V C 0.057 176.099 176.094 -0.087 0.000 1.037 19 V CA -0.291 61.969 62.300 -0.067 0.000 0.900 19 V CB 1.634 33.417 31.823 -0.067 0.000 0.983 19 V HN 0.792 nan 8.190 nan 0.000 0.459 20 T N 6.822 121.340 114.554 -0.061 0.000 2.949 20 T HA 0.632 4.978 4.350 -0.008 0.000 0.300 20 T C -0.908 173.766 174.700 -0.043 0.000 0.988 20 T CA -0.328 61.729 62.100 -0.071 0.000 0.993 20 T CB 0.495 69.331 68.868 -0.054 0.000 0.984 20 T HN 0.389 nan 8.240 nan 0.000 0.442 21 I N 3.455 123.978 120.570 -0.078 0.000 2.607 21 I HA 0.478 4.643 4.170 -0.008 0.000 0.305 21 I C 0.446 176.606 176.117 0.072 0.000 0.995 21 I CA -0.843 60.455 61.300 -0.004 0.000 1.148 21 I CB 2.417 40.396 38.000 -0.035 0.000 1.323 21 I HN 0.523 nan 8.210 nan 0.000 0.461 22 T N 3.605 118.275 114.554 0.193 0.000 2.885 22 T HA 0.419 4.765 4.350 -0.008 0.000 0.285 22 T C -1.268 173.678 174.700 0.410 0.000 1.019 22 T CA -0.340 61.928 62.100 0.280 0.000 1.010 22 T CB 1.653 70.626 68.868 0.175 0.000 1.022 22 T HN 0.676 nan 8.240 nan 0.000 0.466 23 c N 2.073 120.965 118.600 0.488 0.000 2.712 23 c HA 0.890 5.456 4.570 -0.008 0.000 0.308 23 c C -0.684 173.533 174.090 0.211 0.000 1.201 23 c CA -0.319 56.173 56.329 0.271 0.000 1.554 23 c CB 1.169 43.687 42.510 0.013 0.000 2.117 23 c HN 0.791 nan 8.230 nan 0.000 0.480 24 S N 2.606 118.381 115.700 0.125 0.000 2.668 24 S HA 0.743 5.208 4.470 -0.008 0.000 0.277 24 S C -0.602 174.048 174.600 0.084 0.000 1.170 24 S CA 0.014 58.294 58.200 0.134 0.000 0.994 24 S CB 1.201 64.473 63.200 0.119 0.000 1.051 24 S HN 1.520 nan 8.310 nan 0.000 0.484 25 A N 2.814 125.692 122.820 0.097 0.000 2.328 25 A HA 0.533 4.849 4.320 -0.008 0.000 0.284 25 A C 1.304 178.916 177.584 0.047 0.000 1.160 25 A CA 0.087 52.150 52.037 0.044 0.000 0.818 25 A CB 0.402 19.424 19.000 0.037 0.000 1.087 25 A HN 1.454 nan 8.150 nan 0.000 0.504 26 S N 1.187 116.902 115.700 0.025 0.000 2.500 26 S HA 0.048 4.513 4.470 -0.008 0.000 0.239 26 S C 0.623 175.238 174.600 0.024 0.000 0.989 26 S CA 0.929 59.143 58.200 0.024 0.000 0.951 26 S CB -0.447 62.762 63.200 0.015 0.000 0.759 26 S HN 2.083 nan 8.310 nan 0.000 0.523 27 S N 0.288 116.004 115.700 0.026 0.000 2.590 27 S HA 0.398 4.863 4.470 -0.008 0.000 0.286 27 S C -0.551 174.069 174.600 0.033 0.000 1.147 27 S CA -0.151 58.064 58.200 0.024 0.000 0.963 27 S CB 0.883 64.090 63.200 0.012 0.000 1.124 27 S HN 0.618 nan 8.310 nan 0.000 0.458 28 S N 3.015 118.742 115.700 0.044 0.000 2.817 28 S HA 0.261 4.727 4.470 -0.008 0.000 0.333 28 S C 0.236 174.865 174.600 0.049 0.000 1.227 28 S CA 0.650 58.887 58.200 0.063 0.000 1.027 28 S CB -0.894 62.332 63.200 0.042 0.000 0.732 28 S HN 1.503 nan 8.310 nan 0.000 0.499 29 V N 3.972 123.936 119.914 0.083 0.000 3.102 29 V HA 0.473 4.588 4.120 -0.008 0.000 0.312 29 V C 1.181 177.309 176.094 0.056 0.000 1.135 29 V CA -0.810 61.514 62.300 0.041 0.000 1.022 29 V CB 1.289 33.102 31.823 -0.017 0.000 1.056 29 V HN 0.786 nan 8.190 nan 0.000 0.436 30 S N 0.041 115.736 115.700 -0.007 0.000 2.382 30 S HA 0.050 4.516 4.470 -0.008 0.000 0.228 30 S C -0.359 173.975 174.600 -0.443 0.000 1.027 30 S CA 1.751 59.826 58.200 -0.209 0.000 0.991 30 S CB -0.283 62.896 63.200 -0.035 0.000 0.823 30 S HN 0.679 nan 8.310 nan 0.000 0.469 31 Y N -1.363 118.967 120.300 0.051 0.000 2.409 31 Y HA 0.396 4.941 4.550 -0.009 0.000 0.321 31 Y C -0.386 175.311 175.900 -0.339 0.000 1.209 31 Y CA -1.160 56.901 58.100 -0.065 0.000 1.086 31 Y CB 0.741 39.106 38.460 -0.158 0.000 1.320 31 Y HN -0.026 nan 8.280 nan 0.000 0.440 32 M N 2.419 121.769 119.600 -0.417 0.000 2.267 32 M HA 0.568 5.043 4.480 -0.008 0.000 0.303 32 M C -1.707 174.380 176.300 -0.354 0.000 1.164 32 M CA -0.715 54.269 55.300 -0.527 0.000 1.060 32 M CB 0.462 32.587 32.600 -0.791 0.000 1.455 32 M HN 0.483 nan 8.290 nan 0.000 0.483 33 Y N 0.102 120.220 120.300 -0.304 0.000 2.492 33 Y HA 0.530 5.076 4.550 -0.008 0.000 0.346 33 Y C -1.591 174.245 175.900 -0.107 0.000 0.997 33 Y CA -0.703 57.351 58.100 -0.076 0.000 1.025 33 Y CB 1.278 39.761 38.460 0.039 0.000 1.263 33 Y HN 0.675 nan 8.280 nan 0.000 0.454 34 W N 3.001 124.490 121.300 0.316 0.000 2.702 34 W HA 0.742 5.397 4.660 -0.009 0.000 0.331 34 W C -1.674 175.096 176.519 0.417 0.000 1.049 34 W CA -0.683 56.913 57.345 0.418 0.000 1.230 34 W CB 1.293 30.918 29.460 0.274 0.000 1.408 34 W HN 0.141 nan 8.180 nan 0.000 0.492 35 F N 1.090 121.364 119.950 0.540 0.000 2.551 35 F HA 0.370 4.896 4.527 -0.002 0.000 0.316 35 F C 0.114 176.119 175.800 0.341 0.000 1.089 35 F CA -1.878 56.391 58.000 0.449 0.000 0.915 35 F CB 1.612 40.831 39.000 0.365 0.000 1.186 35 F HN 0.210 nan 8.300 nan 0.000 0.456 36 Q N 2.749 122.729 119.800 0.301 0.000 2.256 36 Q HA 0.345 4.680 4.340 -0.008 0.000 0.254 36 Q C -1.089 174.834 176.000 -0.129 0.000 0.916 36 Q CA -0.341 55.290 55.803 -0.287 0.000 0.932 36 Q CB 1.645 29.711 28.738 -1.121 0.000 1.207 36 Q HN 0.834 nan 8.270 nan 0.000 0.426 37 Q N 3.359 123.039 119.800 -0.199 0.000 2.423 37 Q HA 0.470 4.806 4.340 -0.008 0.000 0.278 37 Q C -1.815 174.096 176.000 -0.149 0.000 1.097 37 Q CA -0.697 55.072 55.803 -0.057 0.000 0.809 37 Q CB 2.098 30.915 28.738 0.131 0.000 1.391 37 Q HN 0.529 nan 8.270 nan 0.000 0.428 38 K N 2.709 123.060 120.400 -0.081 0.000 2.482 38 K HA 0.452 4.767 4.320 -0.008 0.000 0.251 38 K C -2.603 173.979 176.600 -0.031 0.000 0.936 38 K CA -2.097 54.141 56.287 -0.081 0.000 0.791 38 K CB 1.906 34.360 32.500 -0.078 0.000 1.213 38 K HN 0.428 nan 8.250 nan 0.000 0.428 39 P HA -0.113 nan 4.420 nan 0.000 0.257 39 P C 0.492 177.792 177.300 0.001 0.000 1.162 39 P CA 1.361 64.460 63.100 -0.002 0.000 0.762 39 P CB 0.503 32.207 31.700 0.007 0.000 0.753 40 G N 2.290 111.091 108.800 0.002 0.000 2.234 40 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.235 40 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.235 40 G C 0.095 174.995 174.900 0.001 0.000 0.997 40 G CA 0.118 45.219 45.100 0.002 0.000 0.623 40 G HN 0.664 nan 8.290 nan 0.000 0.514 41 T N 1.840 116.394 114.554 0.001 0.000 2.885 41 T HA 0.645 4.990 4.350 -0.008 0.000 0.285 41 T C 0.564 175.268 174.700 0.006 0.000 1.019 41 T CA 0.234 62.340 62.100 0.008 0.000 1.010 41 T CB 1.751 70.628 68.868 0.016 0.000 1.022 41 T HN 0.917 nan 8.240 nan 0.000 0.466 42 S N 3.131 118.840 115.700 0.015 0.000 2.569 42 S HA 0.238 4.704 4.470 -0.008 0.000 0.274 42 S C -2.390 172.235 174.600 0.042 0.000 1.353 42 S CA -0.973 57.236 58.200 0.016 0.000 1.023 42 S CB -0.642 62.578 63.200 0.034 0.000 0.876 42 S HN 0.499 nan 8.310 nan 0.000 0.540 43 P HA 0.415 nan 4.420 nan 0.000 0.276 43 P C -0.881 176.576 177.300 0.263 0.000 1.252 43 P CA -0.678 62.500 63.100 0.130 0.000 0.802 43 P CB 0.520 32.250 31.700 0.050 0.000 1.035 44 K N 0.434 121.059 120.400 0.374 0.000 2.482 44 K HA 0.425 4.740 4.320 -0.008 0.000 0.257 44 K C -0.701 176.159 176.600 0.434 0.000 0.969 44 K CA -1.042 55.480 56.287 0.390 0.000 0.842 44 K CB 1.652 34.358 32.500 0.343 0.000 1.359 44 K HN 0.377 nan 8.250 nan 0.000 0.441 45 L N 3.010 124.367 121.223 0.222 0.000 2.407 45 L HA 0.076 4.412 4.340 -0.008 0.000 0.282 45 L C 0.538 177.481 176.870 0.123 0.000 1.110 45 L CA -0.079 54.699 54.840 -0.103 0.000 0.863 45 L CB 0.067 42.057 42.059 -0.116 0.000 1.207 45 L HN 0.752 nan 8.230 nan 0.000 0.454 46 W N 5.801 127.040 121.300 -0.102 0.000 2.580 46 W HA 0.144 4.801 4.660 -0.005 0.000 0.287 46 W C 0.327 176.775 176.519 -0.119 0.000 1.175 46 W CA 0.205 57.498 57.345 -0.087 0.000 1.409 46 W CB 0.568 29.996 29.460 -0.054 0.000 1.101 46 W HN 0.353 nan 8.180 nan 0.000 0.558 47 I N -0.498 120.182 120.570 0.183 0.000 2.892 47 I HA 0.277 4.442 4.170 -0.008 0.000 0.306 47 I C -0.845 175.323 176.117 0.084 0.000 1.078 47 I CA -1.172 60.133 61.300 0.009 0.000 1.032 47 I CB 2.127 40.190 38.000 0.106 0.000 1.229 47 I HN -0.186 nan 8.210 nan 0.000 0.435 48 Y N 0.130 120.446 120.300 0.027 0.000 2.677 48 Y HA 0.620 5.165 4.550 -0.009 0.000 0.334 48 Y C 0.223 175.950 175.900 -0.288 0.000 1.154 48 Y CA -2.547 55.505 58.100 -0.080 0.000 1.070 48 Y CB 0.720 39.231 38.460 0.086 0.000 1.294 48 Y HN 0.488 nan 8.280 nan 0.000 0.475 49 S N 1.090 116.502 115.700 -0.480 0.000 3.550 49 S HA -0.243 4.223 4.470 -0.008 0.000 0.372 49 S C 0.852 175.451 174.600 -0.002 0.000 0.966 49 S CA 1.356 59.306 58.200 -0.417 0.000 1.229 49 S CB -1.951 61.148 63.200 -0.169 0.000 0.917 49 S HN 1.186 nan 8.310 nan 0.000 0.496 50 T N -1.520 113.043 114.554 0.016 0.000 11.377 50 T HA -0.358 3.987 4.350 -0.008 0.000 0.415 50 T C 0.861 175.696 174.700 0.226 0.000 1.474 50 T CA 2.686 64.944 62.100 0.264 0.000 2.441 50 T CB -1.525 67.565 68.868 0.370 0.000 2.870 50 T HN 1.649 nan 8.240 nan 0.000 0.977 51 S N -0.574 115.177 115.700 0.085 0.000 3.088 51 S HA 0.346 4.811 4.470 -0.008 0.000 0.249 51 S C -0.634 173.897 174.600 -0.116 0.000 0.877 51 S CA -0.673 57.532 58.200 0.008 0.000 1.184 51 S CB 0.335 63.558 63.200 0.038 0.000 1.170 51 S HN 0.398 nan 8.310 nan 0.000 0.603 52 N N 2.686 121.215 118.700 -0.284 0.000 2.457 52 N HA 0.463 5.199 4.740 -0.008 0.000 0.250 52 N C -0.517 174.582 175.510 -0.686 0.000 0.982 52 N CA -0.415 52.340 53.050 -0.491 0.000 0.941 52 N CB 0.991 39.061 38.487 -0.696 0.000 1.120 52 N HN 0.404 nan 8.380 nan 0.000 0.505 53 L N 1.203 122.193 121.223 -0.388 0.000 2.578 53 L HA 0.074 4.409 4.340 -0.008 0.000 0.279 53 L C 1.073 177.711 176.870 -0.387 0.000 1.227 53 L CA -0.108 54.517 54.840 -0.359 0.000 0.900 53 L CB -0.003 41.904 42.059 -0.253 0.000 1.144 53 L HN 0.441 nan 8.230 nan 0.000 0.496 54 A N 3.152 125.770 122.820 -0.336 0.000 2.388 54 A HA 0.312 4.627 4.320 -0.008 0.000 0.257 54 A C 0.581 178.070 177.584 -0.158 0.000 1.095 54 A CA -0.308 51.655 52.037 -0.124 0.000 0.791 54 A CB 0.603 19.599 19.000 -0.008 0.000 1.029 54 A HN 0.781 nan 8.150 nan 0.000 0.489 55 S N 1.798 117.465 115.700 -0.056 0.000 2.629 55 S HA 0.397 4.862 4.470 -0.008 0.000 0.302 55 S C 1.194 175.728 174.600 -0.110 0.000 1.244 55 S CA 0.911 59.067 58.200 -0.073 0.000 1.098 55 S CB -0.349 62.837 63.200 -0.022 0.000 0.858 55 S HN 2.469 nan 8.310 nan 0.000 0.502 56 G N 3.179 111.888 108.800 -0.151 0.000 2.796 56 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.198 56 G HA3 -0.174 3.782 3.960 -0.008 0.000 0.198 56 G C -0.067 174.636 174.900 -0.328 0.000 1.062 56 G CA -0.190 44.795 45.100 -0.190 0.000 0.752 56 G HN 1.119 nan 8.290 nan 0.000 0.487 57 V N 4.074 123.693 119.914 -0.490 0.000 2.530 57 V HA 0.446 4.562 4.120 -0.008 0.000 0.282 57 V C -1.367 174.578 176.094 -0.249 0.000 1.048 57 V CA -0.990 60.880 62.300 -0.717 0.000 0.997 57 V CB 1.122 32.245 31.823 -1.167 0.000 0.987 57 V HN 0.247 nan 8.190 nan 0.000 0.477 58 P HA 0.033 nan 4.420 nan 0.000 0.267 58 P C 0.313 177.660 177.300 0.078 0.000 1.201 58 P CA 0.020 63.176 63.100 0.093 0.000 0.775 58 P CB 0.537 32.367 31.700 0.216 0.000 0.854 59 A N 2.996 125.820 122.820 0.007 0.000 2.258 59 A HA -0.102 4.213 4.320 -0.008 0.000 0.206 59 A C 1.779 179.341 177.584 -0.037 0.000 1.222 59 A CA 0.422 52.451 52.037 -0.013 0.000 0.822 59 A CB -0.890 18.091 19.000 -0.032 0.000 0.804 59 A HN 0.633 nan 8.150 nan 0.000 0.483 60 R N -1.495 118.953 120.500 -0.087 0.000 2.153 60 R HA 0.071 4.406 4.340 -0.008 0.000 0.218 60 R C -0.421 175.698 176.300 -0.302 0.000 1.072 60 R CA 0.140 56.102 56.100 -0.230 0.000 0.990 60 R CB -0.503 29.610 30.300 -0.311 0.000 0.889 60 R HN 0.328 nan 8.270 nan 0.000 0.452 61 F N 3.027 122.954 119.950 -0.038 0.000 2.533 61 F HA 0.146 4.669 4.527 -0.008 0.000 0.378 61 F C 0.862 176.594 175.800 -0.114 0.000 1.070 61 F CA -0.189 57.772 58.000 -0.065 0.000 1.172 61 F CB 0.400 39.403 39.000 0.005 0.000 1.085 61 F HN -0.016 nan 8.300 nan 0.000 0.552 62 R N 2.677 123.179 120.500 0.003 0.000 2.295 62 R HA 0.564 4.899 4.340 -0.008 0.000 0.324 62 R C -0.070 176.186 176.300 -0.074 0.000 0.968 62 R CA -0.582 55.493 56.100 -0.041 0.000 0.837 62 R CB 1.001 31.263 30.300 -0.063 0.000 1.133 62 R HN 0.818 nan 8.270 nan 0.000 0.450 63 G N 1.645 110.407 108.800 -0.064 0.000 2.338 63 G HA2 0.364 4.319 3.960 -0.008 0.000 0.298 63 G HA3 0.364 4.319 3.960 -0.008 0.000 0.298 63 G C -0.791 174.115 174.900 0.010 0.000 1.140 63 G CA -0.261 44.797 45.100 -0.070 0.000 0.860 63 G HN 0.566 nan 8.290 nan 0.000 0.470 64 S N 0.570 116.308 115.700 0.064 0.000 2.776 64 S HA 0.936 5.401 4.470 -0.008 0.000 0.292 64 S C -0.086 174.647 174.600 0.221 0.000 1.187 64 S CA 0.647 58.905 58.200 0.097 0.000 0.834 64 S CB 1.319 64.528 63.200 0.015 0.000 1.199 64 S HN 2.458 nan 8.310 nan 0.000 0.514 65 G N 0.414 109.242 108.800 0.047 0.000 2.440 65 G HA2 0.429 4.384 3.960 -0.008 0.000 0.684 65 G HA3 0.429 4.384 3.960 -0.008 0.000 0.684 65 G C -0.736 173.856 174.900 -0.512 0.000 1.309 65 G CA 0.184 45.140 45.100 -0.239 0.000 0.931 65 G HN 2.132 nan 8.290 nan 0.000 0.612 66 S N -0.970 114.113 115.700 -1.030 0.000 2.579 66 S HA 0.751 5.216 4.470 -0.008 0.000 0.290 66 S C 1.139 175.398 174.600 -0.568 0.000 1.123 66 S CA 0.760 58.578 58.200 -0.638 0.000 0.894 66 S CB 1.239 64.278 63.200 -0.269 0.000 1.095 66 S HN 3.079 nan 8.310 nan 0.000 0.450 67 G N 2.443 111.140 108.800 -0.172 0.000 5.260 67 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.276 67 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.276 67 G C 0.857 175.898 174.900 0.235 0.000 1.357 67 G CA 1.580 46.696 45.100 0.026 0.000 1.008 67 G HN 1.849 nan 8.290 nan 0.000 0.777 68 T N -1.151 113.467 114.554 0.108 0.000 3.073 68 T HA 0.493 4.838 4.350 -0.008 0.000 0.264 68 T C 0.186 175.018 174.700 0.219 0.000 0.893 68 T CA 1.595 63.820 62.100 0.207 0.000 0.863 68 T CB 0.062 68.986 68.868 0.093 0.000 1.247 68 T HN 1.147 nan 8.240 nan 0.000 0.546 69 S N 0.928 116.688 115.700 0.100 0.000 2.647 69 S HA 0.751 5.216 4.470 -0.008 0.000 0.300 69 S C -1.789 172.834 174.600 0.037 0.000 1.129 69 S CA -0.465 57.825 58.200 0.149 0.000 1.029 69 S CB 0.473 63.720 63.200 0.078 0.000 1.007 69 S HN 0.276 nan 8.310 nan 0.000 0.484 70 Y N 1.678 122.075 120.300 0.162 0.000 2.630 70 Y HA 0.772 5.318 4.550 -0.007 0.000 0.337 70 Y C 0.349 176.503 175.900 0.424 0.000 1.051 70 Y CA -0.609 57.657 58.100 0.276 0.000 1.121 70 Y CB 2.304 40.941 38.460 0.294 0.000 1.299 70 Y HN 0.767 nan 8.280 nan 0.000 0.498 71 S N 0.906 116.976 115.700 0.616 0.000 2.560 71 S HA 0.477 4.942 4.470 -0.008 0.000 0.283 71 S C -1.935 172.523 174.600 -0.238 0.000 1.141 71 S CA -0.918 57.421 58.200 0.232 0.000 0.902 71 S CB 0.761 64.027 63.200 0.111 0.000 1.104 71 S HN 0.818 nan 8.310 nan 0.000 0.454 72 L N 2.376 123.122 121.223 -0.794 0.000 2.287 72 L HA 0.791 5.127 4.340 -0.008 0.000 0.287 72 L C -0.925 175.688 176.870 -0.428 0.000 1.022 72 L CA -0.037 54.269 54.840 -0.891 0.000 0.814 72 L CB 1.433 42.599 42.059 -1.488 0.000 1.217 72 L HN 0.862 nan 8.230 nan 0.000 0.420 73 T N 5.418 119.823 114.554 -0.249 0.000 2.770 73 T HA 0.497 4.843 4.350 -0.008 0.000 0.283 73 T C 0.046 174.644 174.700 -0.170 0.000 0.988 73 T CA -0.276 61.722 62.100 -0.170 0.000 0.957 73 T CB 1.033 69.825 68.868 -0.127 0.000 0.930 73 T HN 0.438 nan 8.240 nan 0.000 0.443 74 I N 3.467 123.906 120.570 -0.217 0.000 2.337 74 I HA 0.092 4.257 4.170 -0.008 0.000 0.291 74 I C 1.905 177.881 176.117 -0.233 0.000 1.046 74 I CA -0.414 60.676 61.300 -0.349 0.000 1.324 74 I CB 1.307 39.080 38.000 -0.379 0.000 1.409 74 I HN 0.862 nan 8.210 nan 0.000 0.494 75 S N 7.339 122.904 115.700 -0.225 0.000 2.365 75 S HA -0.145 4.320 4.470 -0.008 0.000 0.221 75 S C 0.840 175.364 174.600 -0.127 0.000 1.037 75 S CA 0.835 58.946 58.200 -0.148 0.000 1.060 75 S CB -0.055 63.066 63.200 -0.132 0.000 0.974 75 S HN 0.720 nan 8.310 nan 0.000 0.427 76 R N 0.485 120.899 120.500 -0.142 0.000 2.625 76 R HA 0.449 4.784 4.340 -0.008 0.000 0.286 76 R C -1.108 175.124 176.300 -0.112 0.000 1.406 76 R CA -0.326 55.713 56.100 -0.103 0.000 1.052 76 R CB 0.964 31.215 30.300 -0.081 0.000 1.203 76 R HN 0.454 nan 8.270 nan 0.000 0.502 77 M N 2.417 121.959 119.600 -0.096 0.000 2.260 77 M HA 0.040 4.516 4.480 -0.008 0.000 0.348 77 M C -0.120 176.147 176.300 -0.056 0.000 1.342 77 M CA 0.916 56.164 55.300 -0.087 0.000 1.040 77 M CB 0.511 33.081 32.600 -0.050 0.000 1.810 77 M HN 0.415 nan 8.290 nan 0.000 0.453 78 E N 3.079 123.252 120.200 -0.045 0.000 2.302 78 E HA 0.477 4.822 4.350 -0.008 0.000 0.255 78 E C 0.116 176.727 176.600 0.018 0.000 1.099 78 E CA 0.258 56.653 56.400 -0.007 0.000 0.929 78 E CB 1.406 31.114 29.700 0.013 0.000 1.203 78 E HN 0.822 nan 8.360 nan 0.000 0.459 79 A N 0.235 123.066 122.820 0.020 0.000 2.095 79 A HA -0.057 4.259 4.320 -0.008 0.000 0.212 79 A C 1.568 179.178 177.584 0.042 0.000 1.162 79 A CA 0.809 52.853 52.037 0.013 0.000 0.753 79 A CB -0.358 18.632 19.000 -0.016 0.000 0.840 79 A HN 0.616 nan 8.150 nan 0.000 0.468 80 E N 0.822 121.070 120.200 0.081 0.000 2.077 80 E HA -0.238 4.108 4.350 -0.008 0.000 0.193 80 E C 0.632 177.332 176.600 0.166 0.000 0.989 80 E CA 1.262 57.737 56.400 0.125 0.000 0.800 80 E CB -0.608 29.195 29.700 0.171 0.000 0.746 80 E HN 0.455 nan 8.360 nan 0.000 0.452 81 D N 2.073 122.616 120.400 0.238 0.000 2.228 81 D HA -0.103 4.532 4.640 -0.008 0.000 0.203 81 D C 0.663 177.098 176.300 0.225 0.000 0.988 81 D CA 1.242 55.459 54.000 0.362 0.000 0.864 81 D CB -0.451 40.548 40.800 0.331 0.000 0.928 81 D HN 0.301 nan 8.370 nan 0.000 0.469 82 A N 0.568 123.450 122.820 0.102 0.000 2.524 82 A HA 0.407 4.722 4.320 -0.008 0.000 0.271 82 A C 0.486 178.026 177.584 -0.073 0.000 1.097 82 A CA 0.765 52.819 52.037 0.029 0.000 0.791 82 A CB -0.393 18.610 19.000 0.006 0.000 1.028 82 A HN 0.308 nan 8.150 nan 0.000 0.518 83 A N 2.493 125.200 122.820 -0.188 0.000 2.452 83 A HA 0.668 4.983 4.320 -0.008 0.000 0.294 83 A C -0.152 177.110 177.584 -0.536 0.000 1.010 83 A CA -0.302 51.517 52.037 -0.363 0.000 0.613 83 A CB -0.015 18.683 19.000 -0.503 0.000 1.363 83 A HN 0.869 nan 8.150 nan 0.000 0.463 84 T N 0.744 114.998 114.554 -0.499 0.000 2.913 84 T HA 0.574 4.919 4.350 -0.008 0.000 0.287 84 T C -1.113 173.097 174.700 -0.817 0.000 1.008 84 T CA 0.573 62.326 62.100 -0.578 0.000 1.067 84 T CB 0.201 68.761 68.868 -0.513 0.000 0.996 84 T HN 0.346 nan 8.240 nan 0.000 0.513 85 Y N 1.221 121.376 120.300 -0.241 0.000 2.328 85 Y HA 0.417 4.964 4.550 -0.005 0.000 0.333 85 Y C -0.631 175.243 175.900 -0.044 0.000 0.958 85 Y CA -0.972 57.095 58.100 -0.055 0.000 1.167 85 Y CB 0.911 39.394 38.460 0.038 0.000 1.151 85 Y HN 0.577 nan 8.280 nan 0.000 0.470 86 Y N 2.582 123.097 120.300 0.359 0.000 2.328 86 Y HA 0.416 4.959 4.550 -0.011 0.000 0.337 86 Y C 0.488 176.630 175.900 0.404 0.000 1.008 86 Y CA -1.302 56.983 58.100 0.309 0.000 1.129 86 Y CB 0.908 39.458 38.460 0.149 0.000 1.185 86 Y HN 0.684 nan 8.280 nan 0.000 0.476 87 c N 3.083 121.855 118.600 0.287 0.000 2.398 87 c HA 0.773 5.338 4.570 -0.008 0.000 0.364 87 c C -0.390 173.672 174.090 -0.047 0.000 1.219 87 c CA -0.543 55.684 56.329 -0.171 0.000 2.312 87 c CB 0.852 42.881 42.510 -0.801 0.000 2.428 87 c HN 0.921 nan 8.230 nan 0.000 0.564 88 Q N 1.761 121.479 119.800 -0.137 0.000 2.377 88 Q HA 0.540 4.876 4.340 -0.008 0.000 0.279 88 Q C -1.810 174.078 176.000 -0.186 0.000 1.049 88 Q CA -0.201 55.428 55.803 -0.290 0.000 0.825 88 Q CB 2.220 30.652 28.738 -0.509 0.000 1.401 88 Q HN 0.957 nan 8.270 nan 0.000 0.404 89 Q N 1.648 121.293 119.800 -0.258 0.000 2.330 89 Q HA 0.554 4.889 4.340 -0.008 0.000 0.269 89 Q C -0.879 175.006 176.000 -0.191 0.000 1.022 89 Q CA -0.608 55.099 55.803 -0.159 0.000 0.796 89 Q CB 2.096 30.730 28.738 -0.174 0.000 1.271 89 Q HN 0.592 nan 8.270 nan 0.000 0.450 90 R N 1.318 121.747 120.500 -0.117 0.000 2.609 90 R HA 0.145 4.480 4.340 -0.008 0.000 0.326 90 R C 1.225 177.416 176.300 -0.181 0.000 1.090 90 R CA 0.476 56.433 56.100 -0.238 0.000 1.072 90 R CB 0.205 30.296 30.300 -0.348 0.000 1.330 90 R HN 0.934 nan 8.270 nan 0.000 0.572 91 S N -1.251 114.374 115.700 -0.125 0.000 2.368 91 S HA -0.099 4.366 4.470 -0.008 0.000 0.226 91 S C 1.083 175.589 174.600 -0.156 0.000 1.044 91 S CA 1.653 59.798 58.200 -0.092 0.000 1.062 91 S CB 0.073 63.233 63.200 -0.067 0.000 0.931 91 S HN 0.465 nan 8.310 nan 0.000 0.440 92 G N -1.394 107.267 108.800 -0.231 0.000 3.265 92 G HA2 0.563 4.518 3.960 -0.008 0.000 0.171 92 G HA3 0.563 4.518 3.960 -0.008 0.000 0.171 92 G C -1.556 172.981 174.900 -0.605 0.000 1.110 92 G CA -0.505 44.388 45.100 -0.344 0.000 0.855 92 G HN 0.309 nan 8.290 nan 0.000 0.658 93 Y N 1.535 121.817 120.300 -0.031 0.000 2.485 93 Y HA 0.563 5.107 4.550 -0.010 0.000 0.345 93 Y C -1.690 174.193 175.900 -0.029 0.000 0.998 93 Y CA -1.928 56.151 58.100 -0.035 0.000 1.059 93 Y CB 1.324 39.766 38.460 -0.029 0.000 1.234 93 Y HN 0.300 nan 8.280 nan 0.000 0.461 94 P HA 0.137 nan 4.420 nan 0.000 0.268 94 P C -0.414 176.897 177.300 0.017 0.000 1.208 94 P CA -0.248 62.922 63.100 0.116 0.000 0.777 94 P CB 0.990 32.725 31.700 0.059 0.000 0.875 95 R N 0.694 121.197 120.500 0.004 0.000 2.738 95 R HA 0.515 4.851 4.340 -0.008 0.000 0.275 95 R C 0.045 176.255 176.300 -0.150 0.000 1.121 95 R CA 0.085 56.097 56.100 -0.147 0.000 1.207 95 R CB -0.061 30.134 30.300 -0.175 0.000 1.141 95 R HN 0.518 nan 8.270 nan 0.000 0.571 96 T N 0.553 114.925 114.554 -0.304 0.000 3.393 96 T HA 0.366 4.711 4.350 -0.008 0.000 0.359 96 T C -0.995 173.497 174.700 -0.347 0.000 1.380 96 T CA -0.533 61.463 62.100 -0.173 0.000 1.132 96 T CB 0.764 69.570 68.868 -0.104 0.000 1.284 96 T HN 0.333 nan 8.240 nan 0.000 0.477 97 F N 0.786 120.694 119.950 -0.070 0.000 2.690 97 F HA 0.903 5.430 4.527 -0.001 0.000 0.332 97 F C 1.385 177.187 175.800 0.002 0.000 1.215 97 F CA -0.208 57.758 58.000 -0.056 0.000 1.086 97 F CB 0.666 39.607 39.000 -0.098 0.000 1.828 97 F HN 0.744 nan 8.300 nan 0.000 0.519 98 G N -1.240 107.770 108.800 0.351 0.000 3.022 98 G HA2 0.427 4.383 3.960 -0.008 0.000 0.284 98 G HA3 0.427 4.383 3.960 -0.008 0.000 0.284 98 G C 0.593 175.652 174.900 0.266 0.000 1.375 98 G CA -0.240 44.999 45.100 0.232 0.000 0.902 98 G HN 0.810 nan 8.290 nan 0.000 0.538 99 G N -0.621 108.278 108.800 0.165 0.000 2.624 99 G HA2 0.307 4.263 3.960 -0.008 0.000 0.221 99 G HA3 0.307 4.263 3.960 -0.008 0.000 0.221 99 G C 1.264 176.252 174.900 0.146 0.000 1.169 99 G CA 1.842 47.019 45.100 0.128 0.000 0.771 99 G HN 2.348 nan 8.290 nan 0.000 0.598 100 G N -3.246 105.567 108.800 0.021 0.000 2.661 100 G HA2 0.316 4.271 3.960 -0.008 0.000 0.685 100 G HA3 0.316 4.271 3.960 -0.008 0.000 0.685 100 G C -0.543 174.251 174.900 -0.176 0.000 1.298 100 G CA -0.118 44.722 45.100 -0.433 0.000 0.855 100 G HN 1.041 nan 8.290 nan 0.000 0.560 101 T N 0.685 115.116 114.554 -0.205 0.000 3.335 101 T HA 0.396 4.741 4.350 -0.008 0.000 0.321 101 T C -0.220 174.443 174.700 -0.061 0.000 0.960 101 T CA -0.645 61.433 62.100 -0.037 0.000 1.034 101 T CB 1.445 70.369 68.868 0.093 0.000 1.040 101 T HN 0.710 nan 8.240 nan 0.000 0.454 102 K N 4.036 124.407 120.400 -0.049 0.000 2.262 102 K HA 0.326 4.642 4.320 -0.008 0.000 0.288 102 K C -0.313 176.300 176.600 0.020 0.000 1.090 102 K CA -0.691 55.570 56.287 -0.044 0.000 0.918 102 K CB 0.285 32.769 32.500 -0.028 0.000 1.139 102 K HN 0.294 nan 8.250 nan 0.000 0.462 103 L N 3.752 125.001 121.223 0.044 0.000 2.397 103 L HA 0.224 4.559 4.340 -0.008 0.000 0.271 103 L C -0.495 176.411 176.870 0.060 0.000 1.148 103 L CA 0.463 55.359 54.840 0.094 0.000 0.825 103 L CB 1.077 43.256 42.059 0.201 0.000 1.117 103 L HN 0.609 nan 8.230 nan 0.000 0.456 104 E N 2.419 122.665 120.200 0.077 0.000 2.272 104 E HA 0.426 4.771 4.350 -0.008 0.000 0.269 104 E C -1.091 175.555 176.600 0.077 0.000 0.877 104 E CA -0.648 55.804 56.400 0.087 0.000 0.755 104 E CB 2.435 32.222 29.700 0.146 0.000 1.192 104 E HN 0.544 nan 8.360 nan 0.000 0.422 105 I N 2.266 122.863 120.570 0.045 0.000 2.662 105 I HA 0.193 4.358 4.170 -0.008 0.000 0.291 105 I C -0.468 175.661 176.117 0.021 0.000 1.046 105 I CA 0.040 61.350 61.300 0.017 0.000 1.361 105 I CB 0.486 38.470 38.000 -0.027 0.000 1.429 105 I HN 0.395 nan 8.210 nan 0.000 0.558 106 K N 6.713 127.111 120.400 -0.003 0.000 2.679 106 K HA 0.369 4.684 4.320 -0.008 0.000 0.188 106 K C -0.056 176.450 176.600 -0.157 0.000 1.055 106 K CA -0.771 55.530 56.287 0.023 0.000 1.006 106 K CB 0.486 33.067 32.500 0.135 0.000 1.317 106 K HN 0.675 nan 8.250 nan 0.000 0.584 107 R N 1.263 121.500 120.500 -0.439 0.000 2.951 107 R HA 0.402 4.737 4.340 -0.008 0.000 0.141 107 R C -0.208 175.842 176.300 -0.418 0.000 0.691 107 R CA -0.048 55.787 56.100 -0.442 0.000 1.548 107 R CB -0.205 29.799 30.300 -0.494 0.000 0.559 107 R HN 0.313 nan 8.270 nan 0.000 0.572 108 A N -0.034 122.612 122.820 -0.290 0.000 2.356 108 A HA 0.375 4.690 4.320 -0.008 0.000 0.323 108 A C -1.203 176.475 177.584 0.156 0.000 1.119 108 A CA -0.966 51.058 52.037 -0.022 0.000 0.790 108 A CB 0.912 19.914 19.000 0.003 0.000 1.273 108 A HN 0.681 nan 8.150 nan 0.000 0.452 109 D N 0.969 121.545 120.400 0.294 0.000 2.583 109 D HA 0.364 4.999 4.640 -0.008 0.000 0.232 109 D C 0.096 176.556 176.300 0.267 0.000 1.128 109 D CA 1.818 56.031 54.000 0.354 0.000 0.859 109 D CB 0.566 41.520 40.800 0.257 0.000 1.169 109 D HN 0.898 nan 8.370 nan 0.000 0.481 110 A N 1.477 124.486 122.820 0.315 0.000 2.562 110 A HA 0.580 4.895 4.320 -0.008 0.000 0.297 110 A C -0.283 177.394 177.584 0.155 0.000 1.100 110 A CA -0.583 51.571 52.037 0.196 0.000 0.914 110 A CB 0.500 19.595 19.000 0.158 0.000 1.490 110 A HN 0.559 nan 8.150 nan 0.000 0.391 111 A N 4.125 126.981 122.820 0.059 0.000 2.351 111 A HA 0.838 5.153 4.320 -0.008 0.000 0.257 111 A C -1.905 175.663 177.584 -0.026 0.000 1.087 111 A CA -1.201 50.778 52.037 -0.096 0.000 0.798 111 A CB -0.109 18.862 19.000 -0.047 0.000 1.033 111 A HN 0.584 nan 8.150 nan 0.000 0.488 112 P HA 0.332 nan 4.420 nan 0.000 0.277 112 P C -0.694 176.647 177.300 0.067 0.000 1.271 112 P CA -0.082 63.085 63.100 0.112 0.000 0.795 112 P CB 0.813 32.487 31.700 -0.044 0.000 1.101 113 T N 0.025 114.650 114.554 0.117 0.000 2.963 113 T HA 0.322 4.667 4.350 -0.008 0.000 0.328 113 T C -0.066 174.692 174.700 0.096 0.000 1.048 113 T CA -0.381 61.767 62.100 0.080 0.000 1.033 113 T CB 0.390 69.305 68.868 0.078 0.000 1.010 113 T HN 0.067 nan 8.240 nan 0.000 0.469 114 V N 3.003 122.948 119.914 0.053 0.000 2.743 114 V HA 0.825 4.940 4.120 -0.008 0.000 0.301 114 V C 0.094 176.226 176.094 0.063 0.000 1.057 114 V CA -0.615 61.717 62.300 0.052 0.000 1.006 114 V CB 1.650 33.462 31.823 -0.019 0.000 1.024 114 V HN 1.043 nan 8.190 nan 0.000 0.473 115 S N 3.528 119.287 115.700 0.099 0.000 2.582 115 S HA 0.580 5.046 4.470 -0.008 0.000 0.287 115 S C -0.981 173.632 174.600 0.021 0.000 1.146 115 S CA -0.522 57.694 58.200 0.025 0.000 0.941 115 S CB 1.210 64.485 63.200 0.126 0.000 1.115 115 S HN 0.790 nan 8.310 nan 0.000 0.458 116 I N 1.873 122.328 120.570 -0.191 0.000 2.648 116 I HA 0.861 5.026 4.170 -0.008 0.000 0.304 116 I C -1.933 174.115 176.117 -0.116 0.000 1.009 116 I CA -1.102 60.207 61.300 0.014 0.000 1.114 116 I CB 1.101 39.125 38.000 0.039 0.000 1.293 116 I HN 0.612 nan 8.210 nan 0.000 0.449 117 F N 5.482 125.437 119.950 0.007 0.000 2.553 117 F HA 0.545 5.069 4.527 -0.006 0.000 0.335 117 F C -2.338 173.401 175.800 -0.101 0.000 1.148 117 F CA -2.959 55.000 58.000 -0.068 0.000 0.963 117 F CB 0.657 39.599 39.000 -0.096 0.000 1.217 117 F HN 0.236 nan 8.300 nan 0.000 0.441 118 P HA -0.057 nan 4.420 nan 0.000 0.264 118 P C -2.193 175.043 177.300 -0.107 0.000 1.173 118 P CA -0.270 62.584 63.100 -0.409 0.000 0.761 118 P CB -0.046 31.282 31.700 -0.620 0.000 0.794 119 P HA -0.051 nan 4.420 nan 0.000 0.269 119 P C -0.375 176.885 177.300 -0.066 0.000 1.211 119 P CA 0.335 63.343 63.100 -0.154 0.000 0.781 119 P CB 0.344 31.844 31.700 -0.334 0.000 0.877 120 S N 0.711 116.383 115.700 -0.046 0.000 2.634 120 S HA 0.111 4.576 4.470 -0.008 0.000 0.261 120 S C 1.706 176.311 174.600 0.009 0.000 1.271 120 S CA -0.582 57.612 58.200 -0.010 0.000 0.985 120 S CB -0.012 63.179 63.200 -0.014 0.000 0.968 120 S HN 0.450 nan 8.310 nan 0.000 0.568 121 S N 1.474 117.187 115.700 0.021 0.000 2.356 121 S HA -0.112 4.354 4.470 -0.008 0.000 0.223 121 S C 1.964 176.579 174.600 0.025 0.000 1.032 121 S CA 1.318 59.536 58.200 0.031 0.000 1.005 121 S CB -0.365 62.851 63.200 0.027 0.000 0.867 121 S HN 0.845 nan 8.310 nan 0.000 0.449 122 E N 0.961 121.168 120.200 0.013 0.000 2.442 122 E HA 0.016 4.362 4.350 -0.008 0.000 0.195 122 E C 1.731 178.332 176.600 0.002 0.000 1.030 122 E CA 0.197 56.603 56.400 0.009 0.000 0.869 122 E CB -0.274 29.430 29.700 0.006 0.000 0.857 122 E HN 0.506 nan 8.360 nan 0.000 0.505 123 Q N 0.294 120.090 119.800 -0.007 0.000 2.020 123 Q HA -0.062 4.273 4.340 -0.008 0.000 0.198 123 Q C 2.046 178.045 176.000 -0.003 0.000 0.974 123 Q CA 0.770 56.561 55.803 -0.020 0.000 0.829 123 Q CB 0.132 28.840 28.738 -0.051 0.000 0.894 123 Q HN 0.223 nan 8.270 nan 0.000 0.433 124 L N 0.375 121.608 121.223 0.017 0.000 2.046 124 L HA -0.164 4.171 4.340 -0.008 0.000 0.208 124 L C 2.414 179.314 176.870 0.051 0.000 1.077 124 L CA 1.701 56.576 54.840 0.058 0.000 0.747 124 L CB -1.705 40.418 42.059 0.107 0.000 0.896 124 L HN 0.267 nan 8.230 nan 0.000 0.432 125 T N -0.099 114.477 114.554 0.037 0.000 2.597 125 T HA -0.214 4.131 4.350 -0.008 0.000 0.267 125 T C 1.941 176.654 174.700 0.022 0.000 1.053 125 T CA 2.137 64.254 62.100 0.028 0.000 1.165 125 T CB -0.134 68.747 68.868 0.021 0.000 0.863 125 T HN 0.337 nan 8.240 nan 0.000 0.427 126 S N -0.270 115.438 115.700 0.014 0.000 2.515 126 S HA 0.267 4.732 4.470 -0.008 0.000 0.231 126 S C 1.485 176.091 174.600 0.010 0.000 0.987 126 S CA 0.770 58.975 58.200 0.008 0.000 0.936 126 S CB 0.091 63.291 63.200 0.001 0.000 0.766 126 S HN 0.852 nan 8.310 nan 0.000 0.528 127 G N 0.293 109.103 108.800 0.017 0.000 2.155 127 G HA2 0.127 4.082 3.960 -0.008 0.000 0.135 127 G HA3 0.127 4.082 3.960 -0.008 0.000 0.135 127 G C -0.030 174.881 174.900 0.017 0.000 1.023 127 G CA -0.500 44.614 45.100 0.023 0.000 0.688 127 G HN 0.840 nan 8.290 nan 0.000 0.499 128 G N -1.182 107.621 108.800 0.006 0.000 2.706 128 G HA2 0.949 4.904 3.960 -0.008 0.000 0.297 128 G HA3 0.949 4.904 3.960 -0.008 0.000 0.297 128 G C -0.697 174.171 174.900 -0.053 0.000 1.403 128 G CA 0.156 45.245 45.100 -0.020 0.000 0.954 128 G HN 1.702 nan 8.290 nan 0.000 0.500 129 A N 0.641 123.401 122.820 -0.100 0.000 2.353 129 A HA 0.838 5.153 4.320 -0.008 0.000 0.299 129 A C -0.402 177.024 177.584 -0.262 0.000 1.089 129 A CA -0.552 51.344 52.037 -0.234 0.000 0.736 129 A CB 1.741 20.538 19.000 -0.339 0.000 1.195 129 A HN 0.902 nan 8.150 nan 0.000 0.447 130 S N 0.977 116.516 115.700 -0.269 0.000 2.605 130 S HA 0.521 4.986 4.470 -0.008 0.000 0.308 130 S C -0.537 173.895 174.600 -0.279 0.000 1.113 130 S CA -0.448 57.595 58.200 -0.262 0.000 1.049 130 S CB 1.474 64.561 63.200 -0.188 0.000 1.001 130 S HN 0.772 nan 8.310 nan 0.000 0.480 131 V N 3.637 123.334 119.914 -0.361 0.000 2.259 131 V HA 0.375 4.490 4.120 -0.008 0.000 0.267 131 V C 0.275 176.359 176.094 -0.018 0.000 1.051 131 V CA -0.773 61.421 62.300 -0.177 0.000 0.830 131 V CB 0.705 32.448 31.823 -0.133 0.000 1.080 131 V HN 0.648 nan 8.190 nan 0.000 0.467 132 V N 5.395 125.322 119.914 0.022 0.000 2.607 132 V HA 0.626 4.741 4.120 -0.008 0.000 0.289 132 V C -0.077 176.072 176.094 0.092 0.000 1.053 132 V CA -0.081 62.210 62.300 -0.015 0.000 0.996 132 V CB 1.398 33.039 31.823 -0.304 0.000 0.995 132 V HN 1.058 nan 8.190 nan 0.000 0.476 133 c N 7.575 126.229 118.600 0.090 0.000 2.432 133 c HA 0.679 5.244 4.570 -0.008 0.000 0.334 133 c C -0.822 173.229 174.090 -0.066 0.000 1.155 133 c CA -0.963 55.381 56.329 0.025 0.000 1.335 133 c CB -0.092 42.384 42.510 -0.056 0.000 1.964 133 c HN 0.781 nan 8.230 nan 0.000 0.444 134 F N 5.891 125.955 119.950 0.190 0.000 2.420 134 F HA 0.588 5.109 4.527 -0.010 0.000 0.352 134 F C 0.140 175.988 175.800 0.081 0.000 1.108 134 F CA -0.728 57.333 58.000 0.102 0.000 1.162 134 F CB 0.834 39.900 39.000 0.110 0.000 1.118 134 F HN 0.293 nan 8.300 nan 0.000 0.510 135 L N 4.716 126.081 121.223 0.236 0.000 2.262 135 L HA 0.382 4.717 4.340 -0.008 0.000 0.288 135 L C -0.586 176.517 176.870 0.389 0.000 1.035 135 L CA -0.411 54.555 54.840 0.209 0.000 0.820 135 L CB 0.431 42.512 42.059 0.036 0.000 1.204 135 L HN 0.431 nan 8.230 nan 0.000 0.424 136 N N 2.708 121.591 118.700 0.305 0.000 2.392 136 N HA 0.392 5.127 4.740 -0.008 0.000 0.283 136 N C -0.492 175.103 175.510 0.142 0.000 1.003 136 N CA -0.723 52.438 53.050 0.186 0.000 0.892 136 N CB 0.954 39.495 38.487 0.091 0.000 1.193 136 N HN 0.430 nan 8.380 nan 0.000 0.487 137 N N 0.112 118.775 118.700 -0.062 0.000 2.771 137 N HA -0.187 4.548 4.740 -0.008 0.000 0.249 137 N C -1.299 174.199 175.510 -0.020 0.000 1.069 137 N CA 0.549 53.538 53.050 -0.100 0.000 0.688 137 N CB -1.507 36.964 38.487 -0.027 0.000 0.928 137 N HN 0.487 nan 8.380 nan 0.000 0.551 138 F N -1.869 118.154 119.950 0.121 0.000 2.572 138 F HA 0.870 5.391 4.527 -0.009 0.000 0.342 138 F C -0.182 175.858 175.800 0.400 0.000 1.064 138 F CA -1.413 56.658 58.000 0.118 0.000 1.008 138 F CB 1.139 40.055 39.000 -0.140 0.000 1.303 138 F HN 0.013 nan 8.300 nan 0.000 0.492 139 Y N 0.541 121.215 120.300 0.624 0.000 2.273 139 Y HA 0.351 4.896 4.550 -0.008 0.000 0.316 139 Y C -3.077 173.128 175.900 0.509 0.000 1.294 139 Y CA -1.778 56.624 58.100 0.505 0.000 1.198 139 Y CB 1.461 40.072 38.460 0.252 0.000 1.299 139 Y HN 0.392 nan 8.280 nan 0.000 0.413 140 P HA 0.157 nan 4.420 nan 0.000 0.296 140 P C 0.106 177.420 177.300 0.023 0.000 1.295 140 P CA -0.092 62.674 63.100 -0.557 0.000 0.754 140 P CB 0.795 32.265 31.700 -0.383 0.000 1.311 141 K N -0.478 119.828 120.400 -0.157 0.000 2.356 141 K HA 0.028 4.344 4.320 -0.008 0.000 0.195 141 K C -0.292 176.406 176.600 0.163 0.000 1.037 141 K CA 0.416 56.628 56.287 -0.125 0.000 1.014 141 K CB 0.061 32.012 32.500 -0.916 0.000 0.815 141 K HN 0.367 nan 8.250 nan 0.000 0.507 142 D N 1.821 122.207 120.400 -0.023 0.000 2.339 142 D HA 0.105 4.740 4.640 -0.008 0.000 0.256 142 D C -0.332 175.952 176.300 -0.025 0.000 1.214 142 D CA 0.412 54.393 54.000 -0.033 0.000 0.877 142 D CB 1.000 41.722 40.800 -0.130 0.000 1.111 142 D HN 0.160 nan 8.370 nan 0.000 0.478 143 I N 2.136 122.770 120.570 0.107 0.000 3.102 143 I HA 0.280 4.445 4.170 -0.008 0.000 0.310 143 I C -1.360 174.784 176.117 0.045 0.000 1.246 143 I CA -0.632 60.662 61.300 -0.010 0.000 0.979 143 I CB 2.640 40.387 38.000 -0.423 0.000 1.267 143 I HN 0.186 nan 8.210 nan 0.000 0.451 144 N N 3.828 122.508 118.700 -0.034 0.000 2.478 144 N HA 0.373 5.108 4.740 -0.008 0.000 0.291 144 N C -1.248 174.233 175.510 -0.048 0.000 1.090 144 N CA -0.232 52.814 53.050 -0.006 0.000 0.911 144 N CB 2.734 41.222 38.487 0.002 0.000 1.546 144 N HN 0.250 nan 8.380 nan 0.000 0.500 145 V N 0.244 120.141 119.914 -0.028 0.000 2.427 145 V HA 0.527 4.642 4.120 -0.008 0.000 0.286 145 V C 0.317 176.400 176.094 -0.019 0.000 1.034 145 V CA -0.670 61.587 62.300 -0.071 0.000 0.893 145 V CB 1.840 33.621 31.823 -0.070 0.000 0.982 145 V HN 0.385 nan 8.190 nan 0.000 0.452 146 K N 3.552 123.907 120.400 -0.076 0.000 2.339 146 K HA 0.382 4.697 4.320 -0.008 0.000 0.264 146 K C -1.598 174.963 176.600 -0.066 0.000 0.986 146 K CA -0.413 55.863 56.287 -0.018 0.000 0.866 146 K CB 1.301 33.784 32.500 -0.028 0.000 1.103 146 K HN 0.790 nan 8.250 nan 0.000 0.441 147 W N 5.448 126.728 121.300 -0.033 0.000 2.360 147 W HA 0.186 4.841 4.660 -0.009 0.000 0.344 147 W C 0.117 176.611 176.519 -0.041 0.000 1.025 147 W CA -0.577 56.742 57.345 -0.044 0.000 1.480 147 W CB 0.628 30.052 29.460 -0.061 0.000 1.350 147 W HN 0.087 nan 8.180 nan 0.000 0.382 148 K N 4.523 125.007 120.400 0.139 0.000 2.234 148 K HA 0.293 4.608 4.320 -0.008 0.000 0.282 148 K C 0.537 177.211 176.600 0.122 0.000 1.039 148 K CA -0.416 55.921 56.287 0.083 0.000 0.928 148 K CB 1.939 34.446 32.500 0.011 0.000 1.039 148 K HN 0.340 nan 8.250 nan 0.000 0.470 149 I N 0.759 121.371 120.570 0.069 0.000 5.336 149 I HA -0.058 4.108 4.170 -0.008 0.000 0.226 149 I C 0.480 176.553 176.117 -0.072 0.000 0.934 149 I CA 0.218 61.569 61.300 0.086 0.000 1.596 149 I CB 0.017 38.004 38.000 -0.021 0.000 1.414 149 I HN 0.524 nan 8.210 nan 0.000 0.450 150 D N 1.892 122.131 120.400 -0.269 0.000 2.619 150 D HA 0.214 4.850 4.640 -0.008 0.000 0.224 150 D C 0.447 176.693 176.300 -0.090 0.000 1.133 150 D CA 0.244 54.144 54.000 -0.168 0.000 1.017 150 D CB -0.252 40.485 40.800 -0.105 0.000 1.077 150 D HN 0.672 nan 8.370 nan 0.000 0.503 151 G N 2.149 110.911 108.800 -0.063 0.000 2.395 151 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.300 151 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.300 151 G C 0.219 175.100 174.900 -0.032 0.000 0.998 151 G CA 0.982 46.058 45.100 -0.039 0.000 1.046 151 G HN 0.592 nan 8.290 nan 0.000 0.513 152 S N -1.427 114.252 115.700 -0.036 0.000 2.535 152 S HA 0.494 4.960 4.470 -0.008 0.000 0.272 152 S C -0.478 174.122 174.600 -0.000 0.000 1.149 152 S CA -0.060 58.130 58.200 -0.017 0.000 0.888 152 S CB 1.724 64.915 63.200 -0.016 0.000 1.110 152 S HN 0.702 nan 8.310 nan 0.000 0.463 153 E N 2.265 122.475 120.200 0.017 0.000 1.985 153 E HA 0.137 4.483 4.350 -0.008 0.000 0.268 153 E C 0.354 176.980 176.600 0.043 0.000 1.219 153 E CA -0.358 56.068 56.400 0.042 0.000 0.942 153 E CB 0.192 29.914 29.700 0.036 0.000 1.045 153 E HN 0.534 nan 8.360 nan 0.000 0.413 154 R N 3.685 124.218 120.500 0.054 0.000 2.370 154 R HA 0.007 4.342 4.340 -0.008 0.000 0.309 154 R C 0.340 176.670 176.300 0.050 0.000 1.059 154 R CA 0.407 56.530 56.100 0.038 0.000 0.981 154 R CB 0.708 31.017 30.300 0.014 0.000 0.972 154 R HN 0.545 nan 8.270 nan 0.000 0.437 155 Q N 2.437 122.256 119.800 0.032 0.000 2.352 155 Q HA 0.074 4.409 4.340 -0.008 0.000 0.212 155 Q C -0.294 175.714 176.000 0.013 0.000 0.888 155 Q CA 0.011 55.836 55.803 0.036 0.000 0.934 155 Q CB 0.372 29.128 28.738 0.031 0.000 1.093 155 Q HN 0.762 nan 8.270 nan 0.000 0.523 156 N N -0.857 117.836 118.700 -0.011 0.000 2.459 156 N HA 0.316 5.051 4.740 -0.008 0.000 0.288 156 N C 0.679 176.140 175.510 -0.082 0.000 1.186 156 N CA 0.174 53.205 53.050 -0.032 0.000 0.917 156 N CB 1.418 39.892 38.487 -0.022 0.000 1.219 156 N HN 0.066 nan 8.380 nan 0.000 0.525 157 G N -1.251 107.498 108.800 -0.085 0.000 2.148 157 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.254 157 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.254 157 G C -0.099 174.691 174.900 -0.182 0.000 0.981 157 G CA 0.490 45.513 45.100 -0.129 0.000 0.670 157 G HN 1.042 nan 8.290 nan 0.000 0.528 158 V N -1.386 118.446 119.914 -0.138 0.000 2.439 158 V HA 0.823 4.938 4.120 -0.008 0.000 0.282 158 V C 0.453 176.527 176.094 -0.034 0.000 1.039 158 V CA -1.193 61.034 62.300 -0.122 0.000 0.913 158 V CB 1.815 33.615 31.823 -0.038 0.000 0.983 158 V HN 0.290 nan 8.190 nan 0.000 0.460 159 L N 4.461 125.665 121.223 -0.031 0.000 2.325 159 L HA 0.574 4.909 4.340 -0.008 0.000 0.281 159 L C -0.608 176.299 176.870 0.062 0.000 1.004 159 L CA -0.425 54.430 54.840 0.025 0.000 0.823 159 L CB 1.690 43.752 42.059 0.005 0.000 1.236 159 L HN 0.657 nan 8.230 nan 0.000 0.415 160 N N 1.709 120.479 118.700 0.117 0.000 2.457 160 N HA 0.253 4.988 4.740 -0.008 0.000 0.250 160 N C -0.680 174.932 175.510 0.171 0.000 0.982 160 N CA -0.113 52.990 53.050 0.089 0.000 0.941 160 N CB 1.872 40.462 38.487 0.172 0.000 1.120 160 N HN 0.343 nan 8.380 nan 0.000 0.505 161 S N 1.815 117.559 115.700 0.073 0.000 2.480 161 S HA 0.450 4.915 4.470 -0.008 0.000 0.286 161 S C -0.831 173.832 174.600 0.106 0.000 1.180 161 S CA -0.676 57.625 58.200 0.168 0.000 1.075 161 S CB 0.573 63.846 63.200 0.123 0.000 0.996 161 S HN 0.408 nan 8.310 nan 0.000 0.487 162 W N 2.330 123.698 121.300 0.114 0.000 2.551 162 W HA 0.322 4.976 4.660 -0.011 0.000 0.330 162 W C 0.640 177.231 176.519 0.120 0.000 1.063 162 W CA -0.606 56.822 57.345 0.137 0.000 1.222 162 W CB 1.920 31.447 29.460 0.111 0.000 1.349 162 W HN 0.459 nan 8.180 nan 0.000 0.536 163 T N 2.386 117.145 114.554 0.342 0.000 2.862 163 T HA 0.138 4.484 4.350 -0.008 0.000 0.276 163 T C 0.140 175.025 174.700 0.309 0.000 0.974 163 T CA -0.388 61.852 62.100 0.233 0.000 0.966 163 T CB 0.700 69.635 68.868 0.113 0.000 1.072 163 T HN 0.261 nan 8.240 nan 0.000 0.538 164 D N 0.957 121.476 120.400 0.199 0.000 2.433 164 D HA 0.167 4.802 4.640 -0.008 0.000 0.255 164 D C 0.422 176.747 176.300 0.041 0.000 1.226 164 D CA -0.315 53.812 54.000 0.212 0.000 1.015 164 D CB 0.540 41.409 40.800 0.116 0.000 1.091 164 D HN 0.556 nan 8.370 nan 0.000 0.527 165 Q N 0.311 120.006 119.800 -0.175 0.000 2.540 165 Q HA 0.043 4.378 4.340 -0.008 0.000 0.256 165 Q C -0.344 175.540 176.000 -0.192 0.000 1.084 165 Q CA -0.025 55.513 55.803 -0.442 0.000 0.956 165 Q CB 0.292 28.710 28.738 -0.533 0.000 1.303 165 Q HN 0.330 nan 8.270 nan 0.000 0.509 166 D N -0.401 119.885 120.400 -0.190 0.000 2.360 166 D HA 0.039 4.674 4.640 -0.008 0.000 0.242 166 D C 0.309 176.556 176.300 -0.089 0.000 1.184 166 D CA 0.054 53.987 54.000 -0.113 0.000 0.930 166 D CB 1.017 41.751 40.800 -0.110 0.000 1.161 166 D HN 0.455 nan 8.370 nan 0.000 0.447 167 S N 0.481 116.147 115.700 -0.058 0.000 2.336 167 S HA -0.096 4.369 4.470 -0.008 0.000 0.214 167 S C 1.643 176.219 174.600 -0.041 0.000 1.032 167 S CA 0.592 58.769 58.200 -0.039 0.000 1.001 167 S CB -0.143 63.045 63.200 -0.020 0.000 0.953 167 S HN 0.422 nan 8.310 nan 0.000 0.430 168 K N 1.199 121.576 120.400 -0.039 0.000 1.963 168 K HA -0.057 4.258 4.320 -0.008 0.000 0.216 168 K C 0.731 177.304 176.600 -0.046 0.000 1.045 168 K CA 1.114 57.381 56.287 -0.034 0.000 0.954 168 K CB -0.944 31.539 32.500 -0.027 0.000 0.732 168 K HN 0.515 nan 8.250 nan 0.000 0.442 169 D N 0.209 120.575 120.400 -0.056 0.000 2.264 169 D HA 0.019 4.655 4.640 -0.008 0.000 0.249 169 D C -0.729 175.508 176.300 -0.104 0.000 1.070 169 D CA -0.486 53.471 54.000 -0.073 0.000 0.912 169 D CB 1.052 41.814 40.800 -0.063 0.000 1.193 169 D HN 0.016 nan 8.370 nan 0.000 0.427 170 S N 1.534 117.151 115.700 -0.138 0.000 3.363 170 S HA 0.418 4.883 4.470 -0.008 0.000 0.267 170 S C 0.007 174.457 174.600 -0.250 0.000 1.288 170 S CA -0.811 57.277 58.200 -0.187 0.000 0.948 170 S CB -0.610 62.481 63.200 -0.181 0.000 1.397 170 S HN 0.557 nan 8.310 nan 0.000 0.493 171 T N -0.011 114.402 114.554 -0.235 0.000 2.942 171 T HA 0.626 4.971 4.350 -0.008 0.000 0.289 171 T C -0.804 173.671 174.700 -0.374 0.000 1.044 171 T CA -0.715 61.244 62.100 -0.236 0.000 1.023 171 T CB 0.572 69.350 68.868 -0.150 0.000 1.123 171 T HN 0.364 nan 8.240 nan 0.000 0.512 172 Y N 0.323 120.532 120.300 -0.152 0.000 2.320 172 Y HA 0.634 5.178 4.550 -0.009 0.000 0.324 172 Y C 0.760 176.217 175.900 -0.740 0.000 1.190 172 Y CA -0.859 57.074 58.100 -0.279 0.000 1.215 172 Y CB 1.878 40.232 38.460 -0.178 0.000 1.221 172 Y HN 0.755 nan 8.280 nan 0.000 0.486 173 S N 3.887 119.440 115.700 -0.245 0.000 2.680 173 S HA 0.488 4.954 4.470 -0.008 0.000 0.262 173 S C -1.017 173.576 174.600 -0.013 0.000 1.138 173 S CA -0.823 57.240 58.200 -0.228 0.000 1.072 173 S CB -0.015 63.127 63.200 -0.096 0.000 1.097 173 S HN 0.653 nan 8.310 nan 0.000 0.468 174 M N 3.698 123.364 119.600 0.109 0.000 2.336 174 M HA 0.765 5.240 4.480 -0.008 0.000 0.342 174 M C -0.083 176.177 176.300 -0.068 0.000 1.128 174 M CA -0.381 54.744 55.300 -0.291 0.000 1.016 174 M CB 1.781 33.755 32.600 -1.045 0.000 1.665 174 M HN 0.453 nan 8.290 nan 0.000 0.445 175 S N 2.532 118.218 115.700 -0.022 0.000 2.646 175 S HA 0.674 5.139 4.470 -0.008 0.000 0.276 175 S C -0.447 174.148 174.600 -0.009 0.000 1.222 175 S CA -0.566 57.708 58.200 0.122 0.000 1.014 175 S CB 1.599 64.923 63.200 0.208 0.000 0.991 175 S HN 0.842 nan 8.310 nan 0.000 0.533 176 S N 1.056 116.772 115.700 0.027 0.000 2.720 176 S HA 0.530 4.996 4.470 -0.008 0.000 0.278 176 S C -1.280 173.430 174.600 0.184 0.000 1.172 176 S CA -0.630 57.639 58.200 0.114 0.000 1.019 176 S CB 1.109 64.428 63.200 0.198 0.000 1.049 176 S HN 0.838 nan 8.310 nan 0.000 0.483 177 T N 4.808 119.386 114.554 0.040 0.000 3.042 177 T HA 0.335 4.681 4.350 -0.008 0.000 0.356 177 T C -0.032 174.470 174.700 -0.331 0.000 1.233 177 T CA -0.352 61.687 62.100 -0.101 0.000 1.038 177 T CB 0.240 69.043 68.868 -0.108 0.000 1.089 177 T HN 0.589 nan 8.240 nan 0.000 0.531 178 L N 3.646 124.415 121.223 -0.756 0.000 2.433 178 L HA 0.308 4.644 4.340 -0.008 0.000 0.275 178 L C 0.418 176.901 176.870 -0.645 0.000 1.128 178 L CA 0.224 54.387 54.840 -1.128 0.000 0.875 178 L CB 0.603 41.336 42.059 -2.209 0.000 1.171 178 L HN 0.533 nan 8.230 nan 0.000 0.463 179 T N 6.003 120.288 114.554 -0.448 0.000 2.977 179 T HA 0.578 4.923 4.350 -0.008 0.000 0.346 179 T C -0.386 174.184 174.700 -0.216 0.000 1.140 179 T CA -0.598 61.333 62.100 -0.283 0.000 1.040 179 T CB -0.010 68.739 68.868 -0.197 0.000 1.046 179 T HN 0.419 nan 8.240 nan 0.000 0.494 180 L N 2.955 124.060 121.223 -0.197 0.000 2.242 180 L HA 0.896 5.232 4.340 -0.008 0.000 0.261 180 L C 0.708 177.546 176.870 -0.053 0.000 1.052 180 L CA -1.182 53.598 54.840 -0.101 0.000 0.972 180 L CB 0.430 42.453 42.059 -0.060 0.000 1.562 180 L HN 0.480 nan 8.230 nan 0.000 0.509 181 T N -4.451 110.114 114.554 0.017 0.000 2.927 181 T HA 0.439 4.784 4.350 -0.008 0.000 0.286 181 T C 0.587 175.344 174.700 0.095 0.000 1.040 181 T CA -0.837 61.284 62.100 0.034 0.000 1.010 181 T CB 1.797 70.685 68.868 0.034 0.000 1.177 181 T HN 0.452 nan 8.240 nan 0.000 0.546 182 K N 0.423 120.876 120.400 0.089 0.000 1.965 182 K HA -0.158 4.157 4.320 -0.008 0.000 0.218 182 K C 1.673 178.367 176.600 0.158 0.000 1.048 182 K CA 2.125 58.498 56.287 0.143 0.000 0.960 182 K CB -0.685 31.874 32.500 0.099 0.000 0.732 182 K HN 0.626 nan 8.250 nan 0.000 0.444 183 D N 0.672 121.127 120.400 0.092 0.000 2.248 183 D HA -0.232 4.403 4.640 -0.008 0.000 0.189 183 D C 1.826 178.174 176.300 0.081 0.000 1.011 183 D CA 1.517 55.556 54.000 0.064 0.000 0.868 183 D CB -0.309 40.515 40.800 0.039 0.000 0.931 183 D HN 0.412 nan 8.370 nan 0.000 0.449 184 E N -1.239 119.028 120.200 0.111 0.000 2.107 184 E HA -0.161 4.185 4.350 -0.008 0.000 0.191 184 E C 1.995 178.751 176.600 0.260 0.000 0.982 184 E CA 0.204 56.689 56.400 0.142 0.000 0.809 184 E CB -0.083 29.692 29.700 0.124 0.000 0.756 184 E HN 0.317 nan 8.360 nan 0.000 0.459 185 Y N 1.910 122.300 120.300 0.151 0.000 2.114 185 Y HA -0.214 4.332 4.550 -0.007 0.000 0.282 185 Y C 1.657 177.733 175.900 0.294 0.000 1.165 185 Y CA 1.803 60.068 58.100 0.276 0.000 1.148 185 Y CB -0.159 38.423 38.460 0.204 0.000 0.972 185 Y HN 0.008 nan 8.280 nan 0.000 0.504 186 E N -0.753 119.467 120.200 0.033 0.000 2.385 186 E HA -0.040 4.305 4.350 -0.008 0.000 0.194 186 E C 2.169 178.702 176.600 -0.112 0.000 1.013 186 E CA -0.012 56.298 56.400 -0.150 0.000 0.866 186 E CB 0.085 29.750 29.700 -0.059 0.000 0.832 186 E HN 0.427 nan 8.360 nan 0.000 0.500 187 R N 0.016 120.473 120.500 -0.072 0.000 2.127 187 R HA -0.070 4.265 4.340 -0.008 0.000 0.238 187 R C 0.930 177.060 176.300 -0.284 0.000 1.134 187 R CA 0.989 56.986 56.100 -0.172 0.000 0.975 187 R CB -0.027 30.142 30.300 -0.219 0.000 0.865 187 R HN 0.140 nan 8.270 nan 0.000 0.447 188 H N -1.807 117.207 119.070 -0.093 0.000 2.615 188 H HA 0.154 4.705 4.556 -0.008 0.000 0.346 188 H C 0.443 175.531 175.328 -0.399 0.000 1.200 188 H CA -0.435 55.501 56.048 -0.187 0.000 1.264 188 H CB 1.498 31.194 29.762 -0.110 0.000 1.699 188 H HN 0.072 nan 8.280 nan 0.000 0.567 189 N N -0.019 118.543 118.700 -0.229 0.000 2.742 189 N HA -0.084 4.651 4.740 -0.008 0.000 0.233 189 N C 0.080 175.316 175.510 -0.456 0.000 1.033 189 N CA 0.181 53.037 53.050 -0.324 0.000 0.993 189 N CB 0.500 38.892 38.487 -0.157 0.000 1.544 189 N HN 0.440 nan 8.380 nan 0.000 0.459 190 S N -0.164 115.330 115.700 -0.342 0.000 2.545 190 S HA 0.264 4.729 4.470 -0.008 0.000 0.275 190 S C -1.002 173.384 174.600 -0.357 0.000 1.299 190 S CA -0.437 57.572 58.200 -0.319 0.000 1.048 190 S CB 0.342 63.447 63.200 -0.158 0.000 0.938 190 S HN 0.297 nan 8.310 nan 0.000 0.496 191 Y N 1.329 121.379 120.300 -0.418 0.000 2.329 191 Y HA 0.400 4.947 4.550 -0.006 0.000 0.328 191 Y C 0.303 176.042 175.900 -0.268 0.000 0.992 191 Y CA -0.962 56.921 58.100 -0.362 0.000 1.151 191 Y CB 2.579 40.612 38.460 -0.711 0.000 1.150 191 Y HN 0.659 nan 8.280 nan 0.000 0.450 192 T N 3.288 117.866 114.554 0.039 0.000 2.861 192 T HA 0.286 4.631 4.350 -0.008 0.000 0.287 192 T C -1.345 173.164 174.700 -0.318 0.000 1.003 192 T CA -0.462 61.572 62.100 -0.110 0.000 0.977 192 T CB 0.947 69.764 68.868 -0.085 0.000 0.996 192 T HN 0.741 nan 8.240 nan 0.000 0.448 193 c N 5.385 123.674 118.600 -0.518 0.000 2.281 193 c HA 0.857 5.422 4.570 -0.008 0.000 0.325 193 c C -0.550 173.269 174.090 -0.451 0.000 1.282 193 c CA -0.514 55.300 56.329 -0.857 0.000 1.640 193 c CB -0.913 40.953 42.510 -1.073 0.000 2.288 193 c HN 1.001 nan 8.230 nan 0.000 0.507 194 E N 4.556 124.533 120.200 -0.371 0.000 2.263 194 E HA 0.679 5.024 4.350 -0.008 0.000 0.268 194 E C -0.972 175.523 176.600 -0.174 0.000 0.884 194 E CA -0.625 55.643 56.400 -0.219 0.000 0.766 194 E CB 1.661 31.273 29.700 -0.147 0.000 1.196 194 E HN 0.894 nan 8.360 nan 0.000 0.416 195 A N 2.705 125.437 122.820 -0.146 0.000 2.271 195 A HA 0.627 4.942 4.320 -0.008 0.000 0.317 195 A C -0.526 177.008 177.584 -0.083 0.000 1.245 195 A CA -0.656 51.301 52.037 -0.133 0.000 0.857 195 A CB 0.944 19.849 19.000 -0.159 0.000 1.175 195 A HN 0.569 nan 8.150 nan 0.000 0.512 196 T N 3.226 117.745 114.554 -0.058 0.000 2.892 196 T HA 0.502 4.847 4.350 -0.008 0.000 0.311 196 T C -0.689 174.023 174.700 0.020 0.000 1.033 196 T CA -0.277 61.813 62.100 -0.016 0.000 0.991 196 T CB 0.327 69.182 68.868 -0.021 0.000 0.981 196 T HN 0.766 nan 8.240 nan 0.000 0.457 197 H N 2.346 121.366 119.070 -0.084 0.000 2.928 197 H HA 0.334 4.885 4.556 -0.009 0.000 0.371 197 H C 0.634 175.945 175.328 -0.028 0.000 1.186 197 H CA -0.874 55.124 56.048 -0.082 0.000 1.134 197 H CB 2.115 31.797 29.762 -0.134 0.000 1.824 197 H HN 0.564 nan 8.280 nan 0.000 0.554 198 K N 0.896 121.144 120.400 -0.254 0.000 2.288 198 K HA -0.067 4.248 4.320 -0.008 0.000 0.201 198 K C 1.483 178.131 176.600 0.080 0.000 1.048 198 K CA 1.528 57.760 56.287 -0.092 0.000 0.956 198 K CB -0.109 32.294 32.500 -0.162 0.000 0.746 198 K HN 0.328 nan 8.250 nan 0.000 0.461 199 T N -0.123 114.637 114.554 0.343 0.000 2.685 199 T HA -0.147 4.198 4.350 -0.008 0.000 0.268 199 T C 0.367 175.170 174.700 0.172 0.000 1.034 199 T CA 1.686 64.000 62.100 0.357 0.000 1.149 199 T CB -0.205 68.955 68.868 0.488 0.000 0.860 199 T HN 0.395 nan 8.240 nan 0.000 0.449 200 S N -1.673 114.112 115.700 0.141 0.000 2.543 200 S HA 0.378 4.844 4.470 -0.008 0.000 0.273 200 S C 1.058 175.687 174.600 0.048 0.000 1.152 200 S CA -0.086 58.157 58.200 0.072 0.000 0.910 200 S CB 1.482 64.713 63.200 0.051 0.000 1.105 200 S HN 0.410 nan 8.310 nan 0.000 0.465 201 T N 1.664 116.236 114.554 0.030 0.000 2.635 201 T HA -0.090 4.255 4.350 -0.008 0.000 0.267 201 T C 0.922 175.627 174.700 0.008 0.000 1.040 201 T CA 1.569 63.678 62.100 0.015 0.000 1.156 201 T CB -0.875 67.999 68.868 0.011 0.000 0.863 201 T HN 0.725 nan 8.240 nan 0.000 0.430 202 S N 4.247 119.951 115.700 0.008 0.000 2.429 202 S HA 0.330 4.795 4.470 -0.008 0.000 0.292 202 S C -2.146 172.451 174.600 -0.005 0.000 1.183 202 S CA -1.380 56.819 58.200 -0.000 0.000 1.088 202 S CB 0.054 63.254 63.200 0.000 0.000 1.018 202 S HN 0.403 nan 8.310 nan 0.000 0.511 203 P HA 0.163 nan 4.420 nan 0.000 0.270 203 P C -0.315 176.964 177.300 -0.035 0.000 1.227 203 P CA -0.324 62.760 63.100 -0.026 0.000 0.788 203 P CB 0.557 32.235 31.700 -0.037 0.000 0.926 204 I N 0.689 121.228 120.570 -0.052 0.000 2.412 204 I HA 0.269 4.434 4.170 -0.008 0.000 0.296 204 I C -0.178 175.893 176.117 -0.076 0.000 0.987 204 I CA -0.771 60.496 61.300 -0.055 0.000 1.180 204 I CB 1.901 39.866 38.000 -0.058 0.000 1.340 204 I HN 0.026 nan 8.210 nan 0.000 0.455 205 V N 6.755 126.626 119.914 -0.070 0.000 2.577 205 V HA 0.452 4.568 4.120 -0.008 0.000 0.303 205 V C -0.171 175.878 176.094 -0.076 0.000 1.042 205 V CA -0.943 61.303 62.300 -0.091 0.000 0.872 205 V CB 2.277 34.052 31.823 -0.079 0.000 0.998 205 V HN 0.609 nan 8.190 nan 0.000 0.423 206 K N 1.958 122.303 120.400 -0.092 0.000 2.281 206 K HA 0.881 5.196 4.320 -0.008 0.000 0.242 206 K C -0.552 176.014 176.600 -0.058 0.000 0.971 206 K CA -0.534 55.716 56.287 -0.062 0.000 0.834 206 K CB 2.307 34.771 32.500 -0.060 0.000 1.181 206 K HN 0.716 nan 8.250 nan 0.000 0.435 207 S N 0.837 116.539 115.700 0.003 0.000 2.587 207 S HA 0.709 5.174 4.470 -0.008 0.000 0.269 207 S C -1.731 172.976 174.600 0.178 0.000 1.154 207 S CA -0.814 57.410 58.200 0.039 0.000 0.824 207 S CB 0.659 63.847 63.200 -0.021 0.000 1.118 207 S HN 0.481 nan 8.310 nan 0.000 0.462 208 F N 1.192 121.181 119.950 0.066 0.000 2.691 208 F HA 0.837 5.359 4.527 -0.009 0.000 0.334 208 F C -0.691 175.142 175.800 0.056 0.000 1.107 208 F CA -1.018 57.024 58.000 0.070 0.000 0.991 208 F CB 0.770 39.829 39.000 0.099 0.000 1.400 208 F HN 0.448 nan 8.300 nan 0.000 0.503 209 N N 0.622 119.448 118.700 0.209 0.000 2.284 209 N HA 0.346 5.081 4.740 -0.008 0.000 0.300 209 N C 0.114 175.735 175.510 0.185 0.000 1.047 209 N CA -0.701 52.370 53.050 0.035 0.000 0.821 209 N CB 2.395 40.895 38.487 0.022 0.000 1.337 209 N HN 0.748 nan 8.380 nan 0.000 0.482 210 R N 1.398 121.903 120.500 0.007 0.000 2.276 210 R HA 0.063 4.398 4.340 -0.008 0.000 0.203 210 R C 0.262 176.606 176.300 0.073 0.000 1.017 210 R CA 0.754 56.923 56.100 0.114 0.000 1.010 210 R CB 0.167 30.331 30.300 -0.227 0.000 0.900 210 R HN 0.531 nan 8.270 nan 0.000 0.469 211 N N 0.652 119.370 118.700 0.030 0.000 2.376 211 N HA -0.086 4.649 4.740 -0.008 0.000 0.177 211 N C -0.510 175.027 175.510 0.045 0.000 1.024 211 N CA 0.470 53.531 53.050 0.019 0.000 0.893 211 N CB 0.265 38.748 38.487 -0.007 0.000 0.980 211 N HN -0.015 nan 8.380 nan 0.000 0.439 212 E N -0.764 119.480 120.200 0.073 0.000 6.122 212 E HA -0.058 4.287 4.350 -0.008 0.000 0.189 212 E C -1.435 175.192 176.600 0.044 0.000 1.091 212 E CA -0.059 56.378 56.400 0.062 0.000 1.400 212 E CB -1.507 28.218 29.700 0.041 0.000 0.966 212 E HN 0.509 nan 8.360 nan 0.000 0.345 213 C N 0.000 119.332 119.300 0.054 0.000 2.653 213 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 213 C CA 0.000 59.038 59.018 0.033 0.000 1.963 213 C CB 0.000 27.752 27.740 0.020 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568