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 2fcv_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKFALTAEQR ASFEKNGFIG PFDAYSPEEM KETWKRTRLR LLDRSAAAYQ DATA SEQUENCE DLDAXXXXTN IANYDRHLDD DFLASHICRP EICDRVESIL GPNVLCWRTE DATA SEQUENCE FFPKYPGDEG TDWHQADTFA NASGKPQIIW PENEEFGGTI TVWTAFTDAN DATA SEQUENCE IANGCLQFIP GTQNSMNYDE TKRMTYEPDA NNSVVKDGVR RGFFGYDYRQ DATA SEQUENCE LQIDENWKPD EASAVPMQMK AGQFIIFWST LMHASYPHSG ESQEMRMGFA DATA SEQUENCE SRYVPSFVHV YPDSDHIEEY GGRISLEKYG AVQVIGDETP EYNRLVTHTT DATA SEQUENCE RGKKFEAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.526 176.600 -0.123 0.000 0.988 3 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 3 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 4 K N -0.474 119.817 120.400 -0.181 0.000 2.103 4 K HA 0.051 4.357 4.320 -0.023 0.000 0.207 4 K C 0.374 176.633 176.600 -0.569 0.000 1.048 4 K CA 2.498 58.542 56.287 -0.405 0.000 0.930 4 K CB -0.242 31.935 32.500 -0.537 0.000 0.716 4 K HN 0.529 nan 8.250 nan 0.000 0.444 5 F N 0.845 120.736 119.950 -0.098 0.000 2.772 5 F HA 0.375 4.889 4.527 -0.023 0.000 0.302 5 F C 0.387 176.081 175.800 -0.178 0.000 1.136 5 F CA -0.793 57.126 58.000 -0.134 0.000 1.322 5 F CB 0.354 39.269 39.000 -0.141 0.000 0.967 5 F HN -0.033 nan 8.300 nan 0.000 0.513 6 A N 0.940 123.731 122.820 -0.048 0.000 2.507 6 A HA 0.284 4.590 4.320 -0.023 0.000 0.235 6 A C 0.331 177.857 177.584 -0.097 0.000 1.070 6 A CA -0.307 51.683 52.037 -0.079 0.000 0.768 6 A CB 0.196 19.152 19.000 -0.073 0.000 1.011 6 A HN 0.374 nan 8.150 nan 0.000 0.502 7 L N 1.810 122.964 121.223 -0.115 0.000 2.453 7 L HA 0.162 4.488 4.340 -0.023 0.000 0.272 7 L C 1.503 178.355 176.870 -0.031 0.000 1.182 7 L CA -0.131 54.660 54.840 -0.082 0.000 0.858 7 L CB 0.308 42.320 42.059 -0.078 0.000 1.120 7 L HN 0.984 nan 8.230 nan 0.000 0.474 8 T N -0.058 114.499 114.554 0.005 0.000 2.802 8 T HA 0.197 4.533 4.350 -0.023 0.000 0.305 8 T C 1.236 175.951 174.700 0.026 0.000 1.053 8 T CA -0.148 61.962 62.100 0.016 0.000 1.058 8 T CB 1.252 70.141 68.868 0.035 0.000 0.988 8 T HN 0.665 nan 8.240 nan 0.000 0.539 9 A N 0.870 123.703 122.820 0.022 0.000 1.933 9 A HA -0.046 4.260 4.320 -0.023 0.000 0.218 9 A C 2.219 179.828 177.584 0.041 0.000 1.175 9 A CA 1.705 53.758 52.037 0.028 0.000 0.628 9 A CB -0.997 18.016 19.000 0.021 0.000 0.814 9 A HN 0.927 nan 8.150 nan 0.000 0.444 10 E N -0.060 120.165 120.200 0.041 0.000 2.072 10 E HA -0.164 4.171 4.350 -0.023 0.000 0.191 10 E C 2.219 178.857 176.600 0.064 0.000 0.985 10 E CA 1.464 57.892 56.400 0.046 0.000 0.801 10 E CB -0.296 29.429 29.700 0.041 0.000 0.750 10 E HN 0.745 nan 8.360 nan 0.000 0.452 11 Q N -0.062 119.788 119.800 0.083 0.000 2.084 11 Q HA -0.178 4.148 4.340 -0.023 0.000 0.202 11 Q C 2.235 178.317 176.000 0.137 0.000 0.978 11 Q CA 1.372 57.250 55.803 0.125 0.000 0.844 11 Q CB -0.111 28.726 28.738 0.165 0.000 0.898 11 Q HN -0.005 nan 8.270 nan 0.000 0.426 12 R N 0.778 121.339 120.500 0.103 0.000 2.081 12 R HA -0.113 4.213 4.340 -0.023 0.000 0.235 12 R C 1.974 178.366 176.300 0.153 0.000 1.131 12 R CA 1.562 57.738 56.100 0.126 0.000 0.960 12 R CB -0.601 29.744 30.300 0.074 0.000 0.856 12 R HN 0.264 nan 8.270 nan 0.000 0.436 13 A N -0.837 122.041 122.820 0.095 0.000 1.902 13 A HA -0.152 4.154 4.320 -0.023 0.000 0.217 13 A C 2.276 179.887 177.584 0.045 0.000 1.181 13 A CA 1.915 53.992 52.037 0.065 0.000 0.623 13 A CB -1.015 18.010 19.000 0.041 0.000 0.818 13 A HN 0.448 nan 8.150 nan 0.000 0.443 14 S N -1.587 114.140 115.700 0.046 0.000 2.368 14 S HA -0.150 4.306 4.470 -0.023 0.000 0.225 14 S C 1.751 176.322 174.600 -0.049 0.000 1.030 14 S CA 1.550 59.741 58.200 -0.014 0.000 0.999 14 S CB -0.519 62.677 63.200 -0.006 0.000 0.844 14 S HN 0.576 nan 8.310 nan 0.000 0.459 15 F N 2.357 122.268 119.950 -0.065 0.000 2.095 15 F HA -0.061 4.452 4.527 -0.023 0.000 0.298 15 F C 2.254 178.050 175.800 -0.006 0.000 1.104 15 F CA 2.182 60.151 58.000 -0.051 0.000 1.232 15 F CB -0.668 38.341 39.000 0.015 0.000 0.987 15 F HN 0.232 nan 8.300 nan 0.000 0.475 16 E N 0.489 120.697 120.200 0.014 0.000 2.118 16 E HA -0.239 4.097 4.350 -0.023 0.000 0.195 16 E C 2.095 178.616 176.600 -0.131 0.000 0.992 16 E CA 1.566 57.940 56.400 -0.044 0.000 0.804 16 E CB -0.186 29.556 29.700 0.070 0.000 0.741 16 E HN 0.329 nan 8.360 nan 0.000 0.458 17 K N 0.056 120.382 120.400 -0.123 0.000 1.991 17 K HA -0.011 4.295 4.320 -0.023 0.000 0.207 17 K C 1.687 178.173 176.600 -0.190 0.000 1.045 17 K CA 1.642 57.854 56.287 -0.125 0.000 0.937 17 K CB -0.165 32.279 32.500 -0.093 0.000 0.720 17 K HN 0.032 nan 8.250 nan 0.000 0.438 18 N N -0.834 117.678 118.700 -0.314 0.000 2.333 18 N HA 0.047 4.773 4.740 -0.023 0.000 0.178 18 N C 0.780 176.064 175.510 -0.377 0.000 1.018 18 N CA 1.319 54.105 53.050 -0.439 0.000 0.882 18 N CB 0.498 38.420 38.487 -0.942 0.000 0.984 18 N HN 0.485 nan 8.380 nan 0.000 0.434 19 G N -0.122 108.386 108.800 -0.486 0.000 2.175 19 G HA2 -0.216 3.730 3.960 -0.023 0.000 0.244 19 G HA3 -0.216 3.730 3.960 -0.023 0.000 0.244 19 G C -0.066 174.674 174.900 -0.267 0.000 0.982 19 G CA 0.512 45.373 45.100 -0.398 0.000 0.641 19 G HN 0.437 nan 8.290 nan 0.000 0.527 20 F N -1.786 118.018 119.950 -0.243 0.000 2.645 20 F HA 0.890 5.403 4.527 -0.023 0.000 0.310 20 F C -1.042 174.923 175.800 0.275 0.000 1.102 20 F CA -2.280 55.745 58.000 0.041 0.000 0.952 20 F CB 1.373 40.127 39.000 -0.411 0.000 1.326 20 F HN 0.312 nan 8.300 nan 0.000 0.456 21 I N 1.236 122.138 120.570 0.555 0.000 2.787 21 I HA 0.833 4.989 4.170 -0.023 0.000 0.294 21 I C -0.233 176.007 176.117 0.204 0.000 1.365 21 I CA 0.386 61.902 61.300 0.360 0.000 1.029 21 I CB 1.750 40.001 38.000 0.418 0.000 1.313 21 I HN 1.478 nan 8.210 nan 0.000 0.431 22 G N 5.825 114.502 108.800 -0.206 0.000 2.306 22 G HA2 0.070 4.016 3.960 -0.023 0.000 0.262 22 G HA3 0.070 4.016 3.960 -0.023 0.000 0.262 22 G C -3.116 171.563 174.900 -0.369 0.000 1.263 22 G CA -0.606 43.976 45.100 -0.864 0.000 1.088 22 G HN 0.557 nan 8.290 nan 0.000 0.489 23 P HA 0.655 nan 4.420 nan 0.000 0.274 23 P C -0.712 176.127 177.300 -0.769 0.000 1.231 23 P CA -0.108 62.734 63.100 -0.430 0.000 0.790 23 P CB 0.289 31.892 31.700 -0.161 0.000 0.951 24 F N -0.598 119.034 119.950 -0.532 0.000 2.598 24 F HA 0.370 4.883 4.527 -0.024 0.000 0.327 24 F C 0.408 175.862 175.800 -0.578 0.000 1.057 24 F CA -0.786 56.858 58.000 -0.592 0.000 0.957 24 F CB 1.038 39.568 39.000 -0.784 0.000 1.278 24 F HN 0.090 nan 8.300 nan 0.000 0.484 25 D N 0.490 120.865 120.400 -0.042 0.000 2.232 25 D HA 0.460 5.086 4.640 -0.023 0.000 0.242 25 D C 0.382 176.755 176.300 0.122 0.000 1.093 25 D CA -0.107 53.919 54.000 0.043 0.000 0.845 25 D CB 1.848 42.689 40.800 0.069 0.000 1.124 25 D HN 0.593 nan 8.370 nan 0.000 0.467 26 A N 2.490 125.418 122.820 0.181 0.000 1.973 26 A HA 0.148 4.454 4.320 -0.023 0.000 0.210 26 A C -0.239 176.982 177.584 -0.604 0.000 1.200 26 A CA 0.875 52.797 52.037 -0.193 0.000 0.707 26 A CB 0.071 18.942 19.000 -0.215 0.000 0.862 26 A HN 0.548 nan 8.150 nan 0.000 0.461 27 Y N -1.038 119.386 120.300 0.206 0.000 2.615 27 Y HA 0.479 5.017 4.550 -0.020 0.000 0.341 27 Y C 0.533 176.503 175.900 0.117 0.000 1.089 27 Y CA -1.034 57.153 58.100 0.145 0.000 1.049 27 Y CB 1.038 39.580 38.460 0.137 0.000 1.296 27 Y HN 0.113 nan 8.280 nan 0.000 0.470 28 S N 0.529 116.376 115.700 0.244 0.000 2.584 28 S HA 0.196 4.652 4.470 -0.023 0.000 0.270 28 S C -2.199 172.493 174.600 0.154 0.000 1.346 28 S CA -0.816 57.480 58.200 0.159 0.000 1.018 28 S CB 1.252 64.522 63.200 0.116 0.000 0.899 28 S HN 0.466 nan 8.310 nan 0.000 0.542 29 P HA -0.057 nan 4.420 nan 0.000 0.218 29 P C 0.965 178.306 177.300 0.068 0.000 1.148 29 P CA 1.143 64.302 63.100 0.099 0.000 0.822 29 P CB 0.014 31.763 31.700 0.082 0.000 0.784 30 E N -0.050 120.184 120.200 0.057 0.000 2.072 30 E HA -0.175 4.161 4.350 -0.023 0.000 0.191 30 E C 1.897 178.501 176.600 0.007 0.000 0.985 30 E CA 1.242 57.660 56.400 0.031 0.000 0.801 30 E CB -0.770 28.948 29.700 0.030 0.000 0.750 30 E HN 0.434 nan 8.360 nan 0.000 0.452 31 E N 0.055 120.267 120.200 0.021 0.000 2.047 31 E HA -0.185 4.151 4.350 -0.023 0.000 0.191 31 E C 1.964 178.487 176.600 -0.128 0.000 0.987 31 E CA 1.230 57.612 56.400 -0.030 0.000 0.799 31 E CB -0.184 29.541 29.700 0.041 0.000 0.752 31 E HN 0.116 nan 8.360 nan 0.000 0.449 32 M N 1.248 120.810 119.600 -0.063 0.000 2.108 32 M HA -0.161 4.305 4.480 -0.023 0.000 0.261 32 M C 1.756 177.988 176.300 -0.113 0.000 1.066 32 M CA 1.689 56.899 55.300 -0.150 0.000 1.107 32 M CB 0.078 32.692 32.600 0.024 0.000 1.356 32 M HN -0.213 nan 8.290 nan 0.000 0.406 33 K N 0.017 120.405 120.400 -0.021 0.000 2.032 33 K HA -0.192 4.114 4.320 -0.023 0.000 0.209 33 K C 2.036 178.616 176.600 -0.034 0.000 1.048 33 K CA 1.770 58.071 56.287 0.023 0.000 0.927 33 K CB -0.438 32.082 32.500 0.033 0.000 0.712 33 K HN 0.385 nan 8.250 nan 0.000 0.441 34 E N -0.282 119.863 120.200 -0.091 0.000 2.046 34 E HA -0.088 4.248 4.350 -0.023 0.000 0.190 34 E C 1.732 178.201 176.600 -0.218 0.000 0.982 34 E CA 1.759 58.080 56.400 -0.131 0.000 0.800 34 E CB -0.450 29.180 29.700 -0.117 0.000 0.756 34 E HN 0.231 nan 8.360 nan 0.000 0.449 35 T N 0.475 114.835 114.554 -0.323 0.000 2.720 35 T HA -0.175 4.161 4.350 -0.023 0.000 0.268 35 T C 1.399 175.834 174.700 -0.442 0.000 1.037 35 T CA 1.375 63.149 62.100 -0.542 0.000 1.144 35 T CB -0.579 67.705 68.868 -0.972 0.000 0.864 35 T HN 0.454 nan 8.240 nan 0.000 0.444 36 W N 2.316 123.314 121.300 -0.504 0.000 2.388 36 W HA -0.077 4.574 4.660 -0.014 0.000 0.294 36 W C 2.239 178.630 176.519 -0.213 0.000 1.212 36 W CA 1.042 58.166 57.345 -0.368 0.000 1.271 36 W CB -0.161 29.148 29.460 -0.252 0.000 1.126 36 W HN 0.222 nan 8.180 nan 0.000 0.535 37 K N 0.905 121.105 120.400 -0.334 0.000 2.044 37 K HA -0.250 4.056 4.320 -0.023 0.000 0.210 37 K C 2.202 178.561 176.600 -0.402 0.000 1.049 37 K CA 2.199 58.262 56.287 -0.375 0.000 0.927 37 K CB -0.244 32.134 32.500 -0.202 0.000 0.713 37 K HN 0.115 nan 8.250 nan 0.000 0.443 38 R N -0.444 119.861 120.500 -0.326 0.000 2.073 38 R HA -0.029 4.297 4.340 -0.023 0.000 0.229 38 R C 2.456 178.579 176.300 -0.295 0.000 1.120 38 R CA 1.768 57.706 56.100 -0.271 0.000 0.967 38 R CB -0.462 29.704 30.300 -0.223 0.000 0.862 38 R HN 0.232 nan 8.270 nan 0.000 0.436 39 T N 0.909 115.264 114.554 -0.330 0.000 2.708 39 T HA -0.166 4.169 4.350 -0.023 0.000 0.266 39 T C 1.776 176.254 174.700 -0.371 0.000 1.037 39 T CA 1.193 63.153 62.100 -0.234 0.000 1.146 39 T CB -0.190 68.645 68.868 -0.055 0.000 0.865 39 T HN 0.250 nan 8.240 nan 0.000 0.435 40 R N 0.485 120.473 120.500 -0.853 0.000 2.103 40 R HA -0.067 4.259 4.340 -0.023 0.000 0.242 40 R C 2.333 178.356 176.300 -0.462 0.000 1.142 40 R CA 1.246 56.762 56.100 -0.973 0.000 0.960 40 R CB -0.420 29.015 30.300 -1.442 0.000 0.858 40 R HN 0.387 nan 8.270 nan 0.000 0.439 41 L N -0.380 120.618 121.223 -0.377 0.000 2.023 41 L HA -0.112 4.214 4.340 -0.023 0.000 0.205 41 L C 2.828 179.598 176.870 -0.167 0.000 1.073 41 L CA 1.225 55.927 54.840 -0.230 0.000 0.745 41 L CB -0.459 41.480 42.059 -0.200 0.000 0.900 41 L HN 0.200 nan 8.230 nan 0.000 0.435 42 R N 0.395 120.801 120.500 -0.158 0.000 2.103 42 R HA -0.202 4.124 4.340 -0.023 0.000 0.242 42 R C 2.272 178.524 176.300 -0.079 0.000 1.142 42 R CA 1.520 57.560 56.100 -0.100 0.000 0.960 42 R CB -0.301 29.951 30.300 -0.080 0.000 0.858 42 R HN 0.311 nan 8.270 nan 0.000 0.439 43 L N 0.613 121.777 121.223 -0.099 0.000 2.265 43 L HA -0.158 4.168 4.340 -0.023 0.000 0.215 43 L C 2.063 178.892 176.870 -0.068 0.000 1.117 43 L CA 0.659 55.456 54.840 -0.073 0.000 0.782 43 L CB -0.218 41.768 42.059 -0.121 0.000 0.914 43 L HN 0.297 nan 8.230 nan 0.000 0.441 44 L N -0.660 120.513 121.223 -0.083 0.000 2.265 44 L HA -0.131 4.195 4.340 -0.023 0.000 0.215 44 L C 0.749 177.594 176.870 -0.041 0.000 1.117 44 L CA 0.426 55.229 54.840 -0.061 0.000 0.782 44 L CB -0.424 41.593 42.059 -0.070 0.000 0.914 44 L HN 0.202 nan 8.230 nan 0.000 0.441 45 D N 0.390 120.765 120.400 -0.040 0.000 2.365 45 D HA 0.073 4.699 4.640 -0.023 0.000 0.237 45 D C 0.772 177.062 176.300 -0.016 0.000 1.190 45 D CA -0.041 53.943 54.000 -0.028 0.000 0.867 45 D CB 0.694 41.475 40.800 -0.031 0.000 1.050 45 D HN -0.008 nan 8.370 nan 0.000 0.491 46 R N 1.863 122.358 120.500 -0.008 0.000 2.388 46 R HA 0.037 4.363 4.340 -0.023 0.000 0.247 46 R C 1.731 178.031 176.300 -0.000 0.000 0.931 46 R CA 0.164 56.265 56.100 0.002 0.000 1.082 46 R CB 0.221 30.529 30.300 0.013 0.000 1.135 46 R HN 0.436 nan 8.270 nan 0.000 0.525 47 S N -0.022 115.674 115.700 -0.007 0.000 2.442 47 S HA -0.109 4.347 4.470 -0.023 0.000 0.236 47 S C 1.712 176.305 174.600 -0.011 0.000 1.007 47 S CA 1.086 59.281 58.200 -0.007 0.000 0.965 47 S CB 0.184 63.377 63.200 -0.011 0.000 0.773 47 S HN 0.309 nan 8.310 nan 0.000 0.504 48 A N 0.459 123.270 122.820 -0.015 0.000 2.431 48 A HA 0.788 5.094 4.320 -0.023 0.000 0.239 48 A C 0.952 178.514 177.584 -0.036 0.000 1.230 48 A CA 0.097 52.120 52.037 -0.024 0.000 0.928 48 A CB -0.399 18.585 19.000 -0.026 0.000 1.006 48 A HN 0.747 nan 8.150 nan 0.000 0.520 49 A N -0.265 122.537 122.820 -0.030 0.000 2.520 49 A HA 0.463 4.769 4.320 -0.023 0.000 0.235 49 A C 1.584 179.101 177.584 -0.112 0.000 1.065 49 A CA 0.405 52.408 52.037 -0.057 0.000 0.764 49 A CB 0.091 19.083 19.000 -0.013 0.000 1.002 49 A HN 1.259 nan 8.150 nan 0.000 0.502 50 A N 1.793 124.461 122.820 -0.255 0.000 1.972 50 A HA 0.028 4.334 4.320 -0.023 0.000 0.219 50 A C 0.496 177.903 177.584 -0.296 0.000 1.169 50 A CA 1.015 52.835 52.037 -0.361 0.000 0.635 50 A CB -0.410 18.216 19.000 -0.623 0.000 0.810 50 A HN 0.767 nan 8.150 nan 0.000 0.446 51 Y N -0.900 119.432 120.300 0.052 0.000 2.417 51 Y HA 0.364 4.900 4.550 -0.023 0.000 0.336 51 Y C 1.189 177.105 175.900 0.028 0.000 0.961 51 Y CA -1.179 56.945 58.100 0.040 0.000 1.215 51 Y CB 1.150 39.635 38.460 0.042 0.000 1.120 51 Y HN 0.075 nan 8.280 nan 0.000 0.499 52 Q N 1.275 121.167 119.800 0.153 0.000 1.967 52 Q HA -0.036 4.290 4.340 -0.023 0.000 0.196 52 Q C -0.048 176.003 176.000 0.086 0.000 0.978 52 Q CA 1.085 56.940 55.803 0.088 0.000 0.833 52 Q CB -0.053 28.722 28.738 0.062 0.000 0.898 52 Q HN 0.643 nan 8.270 nan 0.000 0.446 53 D N -0.057 120.393 120.400 0.083 0.000 2.312 53 D HA 0.122 4.748 4.640 -0.023 0.000 0.252 53 D C 0.266 176.601 176.300 0.059 0.000 1.150 53 D CA 0.158 54.195 54.000 0.062 0.000 0.870 53 D CB 0.603 41.437 40.800 0.056 0.000 1.153 53 D HN 0.119 nan 8.370 nan 0.000 0.457 54 L N 2.317 123.562 121.223 0.037 0.000 2.640 54 L HA 0.144 4.470 4.340 -0.023 0.000 0.230 54 L C 0.645 177.511 176.870 -0.006 0.000 1.123 54 L CA -0.149 54.696 54.840 0.009 0.000 0.900 54 L CB -0.092 41.970 42.059 0.004 0.000 1.146 54 L HN 0.460 nan 8.230 nan 0.000 0.484 55 D N 1.716 122.120 120.400 0.007 0.000 2.706 55 D HA -0.199 4.427 4.640 -0.023 0.000 0.230 55 D C 0.377 176.674 176.300 -0.005 0.000 1.184 55 D CA 0.756 54.758 54.000 0.003 0.000 0.628 55 D CB -0.277 40.524 40.800 0.002 0.000 1.019 55 D HN 0.405 nan 8.370 nan 0.000 0.415 62 N N 2.773 121.417 118.700 -0.093 0.000 2.364 62 N HA -0.051 4.675 4.740 -0.023 0.000 0.183 62 N C 1.777 176.925 175.510 -0.603 0.000 1.022 62 N CA 1.026 53.886 53.050 -0.318 0.000 0.883 62 N CB -0.062 38.112 38.487 -0.521 0.000 0.965 62 N HN 0.710 nan 8.380 nan 0.000 0.438 63 I N 1.164 121.320 120.570 -0.691 0.000 2.423 63 I HA -0.231 3.925 4.170 -0.023 0.000 0.254 63 I C 2.353 178.174 176.117 -0.494 0.000 1.151 63 I CA 0.672 61.346 61.300 -1.044 0.000 1.421 63 I CB -0.311 37.303 38.000 -0.643 0.000 1.079 63 I HN 0.142 nan 8.210 nan 0.000 0.431 64 A N 0.794 123.477 122.820 -0.228 0.000 2.076 64 A HA -0.195 4.111 4.320 -0.023 0.000 0.220 64 A C 1.858 179.459 177.584 0.029 0.000 1.160 64 A CA 1.605 53.614 52.037 -0.048 0.000 0.653 64 A CB -0.530 18.457 19.000 -0.023 0.000 0.801 64 A HN 0.440 nan 8.150 nan 0.000 0.455 65 N N -1.075 117.619 118.700 -0.011 0.000 2.398 65 N HA 0.042 4.768 4.740 -0.023 0.000 0.188 65 N C -0.717 175.007 175.510 0.357 0.000 1.122 65 N CA 0.287 53.432 53.050 0.158 0.000 0.866 65 N CB -0.020 38.469 38.487 0.002 0.000 0.970 65 N HN 0.411 nan 8.380 nan 0.000 0.462 66 Y N 1.368 121.729 120.300 0.103 0.000 2.299 66 Y HA 0.132 4.667 4.550 -0.024 0.000 0.326 66 Y C 0.764 176.830 175.900 0.276 0.000 1.164 66 Y CA -1.189 56.996 58.100 0.141 0.000 1.234 66 Y CB 0.502 39.065 38.460 0.172 0.000 1.219 66 Y HN 0.011 nan 8.280 nan 0.000 0.497 67 D N 0.860 121.501 120.400 0.403 0.000 2.772 67 D HA -0.199 4.427 4.640 -0.023 0.000 0.233 67 D C 1.015 177.438 176.300 0.204 0.000 1.143 67 D CA 0.389 54.612 54.000 0.371 0.000 0.700 67 D CB -0.372 40.632 40.800 0.340 0.000 1.076 67 D HN 0.507 nan 8.370 nan 0.000 0.430 68 R N 0.225 120.955 120.500 0.384 0.000 2.280 68 R HA -0.079 4.247 4.340 -0.023 0.000 0.207 68 R C 1.987 178.456 176.300 0.281 0.000 1.043 68 R CA 0.924 57.215 56.100 0.320 0.000 1.006 68 R CB -0.684 29.916 30.300 0.501 0.000 0.885 68 R HN 0.681 nan 8.270 nan 0.000 0.467 69 H N -0.033 119.194 119.070 0.261 0.000 2.489 69 H HA -0.037 4.505 4.556 -0.024 0.000 0.295 69 H C 1.588 177.096 175.328 0.301 0.000 1.082 69 H CA 0.827 57.031 56.048 0.260 0.000 1.295 69 H CB -0.511 29.401 29.762 0.249 0.000 1.380 69 H HN 0.172 nan 8.280 nan 0.000 0.548 70 L N 1.263 122.286 121.223 -0.333 0.000 2.395 70 L HA -0.055 4.271 4.340 -0.023 0.000 0.218 70 L C 1.859 178.694 176.870 -0.058 0.000 1.130 70 L CA 1.359 56.096 54.840 -0.171 0.000 0.826 70 L CB -0.088 41.781 42.059 -0.316 0.000 0.941 70 L HN 0.430 nan 8.230 nan 0.000 0.451 71 D N -2.169 118.212 120.400 -0.033 0.000 2.489 71 D HA -0.039 4.587 4.640 -0.023 0.000 0.231 71 D C 0.194 176.495 176.300 0.002 0.000 1.114 71 D CA -0.158 53.827 54.000 -0.025 0.000 0.842 71 D CB 0.385 41.169 40.800 -0.027 0.000 1.133 71 D HN 0.163 nan 8.370 nan 0.000 0.506 72 D N 0.529 120.961 120.400 0.053 0.000 2.233 72 D HA 0.104 4.730 4.640 -0.023 0.000 0.240 72 D C 0.580 176.910 176.300 0.050 0.000 1.074 72 D CA -0.450 53.593 54.000 0.072 0.000 0.838 72 D CB 1.739 42.625 40.800 0.144 0.000 1.124 72 D HN -0.305 nan 8.370 nan 0.000 0.475 73 D N 2.496 122.916 120.400 0.033 0.000 2.106 73 D HA -0.219 4.407 4.640 -0.023 0.000 0.191 73 D C 1.459 177.797 176.300 0.064 0.000 0.997 73 D CA 1.006 55.017 54.000 0.020 0.000 0.834 73 D CB -0.195 40.623 40.800 0.030 0.000 0.956 73 D HN 0.491 nan 8.370 nan 0.000 0.448 74 F N 1.066 121.012 119.950 -0.006 0.000 2.113 74 F HA -0.060 4.454 4.527 -0.020 0.000 0.297 74 F C 2.067 177.902 175.800 0.058 0.000 1.103 74 F CA 1.094 59.090 58.000 -0.007 0.000 1.248 74 F CB -0.412 38.540 39.000 -0.079 0.000 0.999 74 F HN -0.098 nan 8.300 nan 0.000 0.475 75 L N 0.018 121.134 121.223 -0.179 0.000 2.201 75 L HA -0.133 4.193 4.340 -0.023 0.000 0.212 75 L C 2.743 179.630 176.870 0.028 0.000 1.105 75 L CA 0.933 55.649 54.840 -0.206 0.000 0.775 75 L CB -1.232 40.831 42.059 0.006 0.000 0.913 75 L HN 0.268 nan 8.230 nan 0.000 0.440 76 A N -0.744 122.135 122.820 0.097 0.000 1.972 76 A HA -0.214 4.092 4.320 -0.023 0.000 0.219 76 A C 2.566 180.240 177.584 0.150 0.000 1.169 76 A CA 2.014 54.193 52.037 0.237 0.000 0.635 76 A CB -0.495 18.443 19.000 -0.103 0.000 0.810 76 A HN 0.368 nan 8.150 nan 0.000 0.446 77 S N -1.356 114.335 115.700 -0.016 0.000 2.357 77 S HA -0.193 4.263 4.470 -0.023 0.000 0.221 77 S C 1.993 176.558 174.600 -0.058 0.000 1.031 77 S CA 1.532 59.714 58.200 -0.030 0.000 0.982 77 S CB -0.551 62.635 63.200 -0.023 0.000 0.853 77 S HN 0.781 nan 8.310 nan 0.000 0.458 78 H N 2.234 121.113 119.070 -0.318 0.000 2.319 78 H HA -0.091 4.451 4.556 -0.023 0.000 0.297 78 H C 1.927 177.209 175.328 -0.077 0.000 1.097 78 H CA 2.368 58.273 56.048 -0.237 0.000 1.285 78 H CB -0.609 28.880 29.762 -0.456 0.000 1.368 78 H HN 0.635 nan 8.280 nan 0.000 0.495 79 I N -2.171 118.377 120.570 -0.038 0.000 2.700 79 I HA -0.146 4.010 4.170 -0.023 0.000 0.261 79 I C 1.345 177.416 176.117 -0.077 0.000 1.219 79 I CA 1.155 62.420 61.300 -0.057 0.000 1.463 79 I CB -0.587 37.371 38.000 -0.069 0.000 1.092 79 I HN 0.225 nan 8.210 nan 0.000 0.452 80 C N 1.144 120.392 119.300 -0.086 0.000 2.791 80 C HA 0.287 4.733 4.460 -0.023 0.000 0.270 80 C C 1.271 176.173 174.990 -0.146 0.000 1.257 80 C CA -0.623 58.345 59.018 -0.083 0.000 1.699 80 C CB -1.441 26.292 27.740 -0.012 0.000 1.904 80 C HN 0.302 nan 8.230 nan 0.000 0.603 81 R N 2.265 122.623 120.500 -0.237 0.000 2.502 81 R HA 0.042 4.368 4.340 -0.023 0.000 0.292 81 R C -1.483 174.643 176.300 -0.290 0.000 0.998 81 R CA -0.410 55.529 56.100 -0.269 0.000 1.056 81 R CB 0.282 30.340 30.300 -0.403 0.000 0.939 81 R HN 0.218 nan 8.270 nan 0.000 0.411 82 P HA -0.117 nan 4.420 nan 0.000 0.218 82 P C 0.482 177.609 177.300 -0.288 0.000 1.149 82 P CA 1.093 64.112 63.100 -0.135 0.000 0.817 82 P CB 0.312 32.053 31.700 0.070 0.000 0.785 83 E N -0.677 119.122 120.200 -0.669 0.000 2.171 83 E HA -0.154 4.182 4.350 -0.023 0.000 0.197 83 E C 1.957 178.321 176.600 -0.393 0.000 0.997 83 E CA 1.076 56.972 56.400 -0.841 0.000 0.810 83 E CB -0.729 28.546 29.700 -0.709 0.000 0.738 83 E HN 0.314 nan 8.360 nan 0.000 0.467 84 I N -0.717 119.513 120.570 -0.566 0.000 2.364 84 I HA -0.181 3.975 4.170 -0.023 0.000 0.241 84 I C 1.972 177.781 176.117 -0.513 0.000 1.082 84 I CA 0.337 61.207 61.300 -0.715 0.000 1.401 84 I CB -0.171 37.281 38.000 -0.912 0.000 1.126 84 I HN 0.181 nan 8.210 nan 0.000 0.429 85 C N 1.022 120.059 119.300 -0.439 0.000 2.429 85 C HA -0.154 4.292 4.460 -0.023 0.000 0.277 85 C C 2.397 177.221 174.990 -0.277 0.000 1.262 85 C CA 0.801 59.589 59.018 -0.382 0.000 1.733 85 C CB -1.024 26.553 27.740 -0.270 0.000 2.010 85 C HN 0.519 nan 8.230 nan 0.000 0.483 86 D N 0.447 120.739 120.400 -0.180 0.000 2.149 86 D HA -0.113 4.513 4.640 -0.023 0.000 0.198 86 D C 2.329 178.529 176.300 -0.166 0.000 0.990 86 D CA 1.142 55.077 54.000 -0.110 0.000 0.839 86 D CB -0.383 40.430 40.800 0.022 0.000 0.948 86 D HN 0.553 nan 8.370 nan 0.000 0.460 87 R N 0.082 120.448 120.500 -0.223 0.000 2.093 87 R HA 0.031 4.357 4.340 -0.023 0.000 0.224 87 R C 2.376 178.483 176.300 -0.321 0.000 1.101 87 R CA 0.356 56.295 56.100 -0.268 0.000 0.979 87 R CB -0.237 29.877 30.300 -0.309 0.000 0.877 87 R HN 0.060 nan 8.270 nan 0.000 0.441 88 V N 1.499 121.181 119.914 -0.386 0.000 2.407 88 V HA -0.254 3.852 4.120 -0.023 0.000 0.248 88 V C 2.275 178.174 176.094 -0.325 0.000 1.055 88 V CA 1.933 63.964 62.300 -0.448 0.000 1.049 88 V CB -0.456 30.959 31.823 -0.679 0.000 0.662 88 V HN 0.378 nan 8.190 nan 0.000 0.455 89 E N 0.254 120.297 120.200 -0.262 0.000 2.077 89 E HA -0.205 4.131 4.350 -0.023 0.000 0.193 89 E C 2.321 178.836 176.600 -0.142 0.000 0.989 89 E CA 1.457 57.752 56.400 -0.176 0.000 0.800 89 E CB -0.108 29.507 29.700 -0.141 0.000 0.746 89 E HN 0.599 nan 8.360 nan 0.000 0.452 90 S N 0.151 115.756 115.700 -0.158 0.000 2.402 90 S HA -0.173 4.283 4.470 -0.023 0.000 0.233 90 S C 1.812 176.342 174.600 -0.117 0.000 1.030 90 S CA 1.233 59.357 58.200 -0.126 0.000 1.003 90 S CB -0.132 62.985 63.200 -0.138 0.000 0.813 90 S HN 0.315 nan 8.310 nan 0.000 0.477 91 I N -0.204 120.258 120.570 -0.180 0.000 2.810 91 I HA 0.106 4.262 4.170 -0.023 0.000 0.262 91 I C 1.526 177.616 176.117 -0.045 0.000 1.131 91 I CA 0.771 61.986 61.300 -0.142 0.000 1.453 91 I CB 0.057 37.839 38.000 -0.364 0.000 1.161 91 I HN 0.157 nan 8.210 nan 0.000 0.444 92 L N 0.072 121.242 121.223 -0.090 0.000 2.616 92 L HA 0.388 4.714 4.340 -0.023 0.000 0.229 92 L C 1.001 177.861 176.870 -0.016 0.000 1.110 92 L CA 0.168 54.991 54.840 -0.029 0.000 0.884 92 L CB -0.046 41.958 42.059 -0.092 0.000 1.115 92 L HN 0.438 nan 8.230 nan 0.000 0.481 93 G N 1.167 109.949 108.800 -0.030 0.000 2.587 93 G HA2 -0.203 3.743 3.960 -0.023 0.000 0.212 93 G HA3 -0.203 3.743 3.960 -0.023 0.000 0.212 93 G C -2.305 172.575 174.900 -0.033 0.000 1.327 93 G CA -0.187 44.909 45.100 -0.006 0.000 0.898 93 G HN 0.007 nan 8.290 nan 0.000 0.551 94 P HA 0.136 nan 4.420 nan 0.000 0.240 94 P C 0.177 177.453 177.300 -0.039 0.000 1.190 94 P CA 0.779 63.863 63.100 -0.026 0.000 0.781 94 P CB 0.182 31.878 31.700 -0.007 0.000 0.931 95 N N 0.010 118.683 118.700 -0.045 0.000 2.504 95 N HA 0.327 5.053 4.740 -0.023 0.000 0.280 95 N C -1.397 174.041 175.510 -0.121 0.000 1.052 95 N CA -0.274 52.734 53.050 -0.070 0.000 0.887 95 N CB 2.842 41.300 38.487 -0.049 0.000 1.323 95 N HN -0.239 nan 8.380 nan 0.000 0.509 96 V N 2.839 122.684 119.914 -0.114 0.000 2.760 96 V HA 0.539 4.645 4.120 -0.023 0.000 0.309 96 V C -0.323 175.726 176.094 -0.076 0.000 1.077 96 V CA -0.741 61.488 62.300 -0.118 0.000 0.910 96 V CB 2.647 34.407 31.823 -0.104 0.000 1.008 96 V HN 0.387 nan 8.190 nan 0.000 0.424 97 L N 2.930 124.111 121.223 -0.071 0.000 2.334 97 L HA 0.600 4.926 4.340 -0.023 0.000 0.273 97 L C -0.263 176.588 176.870 -0.031 0.000 1.013 97 L CA -0.441 54.364 54.840 -0.058 0.000 0.816 97 L CB 1.918 43.929 42.059 -0.079 0.000 1.278 97 L HN 0.735 nan 8.230 nan 0.000 0.431 98 C N 3.870 123.068 119.300 -0.169 0.000 2.246 98 C HA 0.297 4.743 4.460 -0.023 0.000 0.329 98 C C 1.095 175.907 174.990 -0.296 0.000 1.221 98 C CA -0.597 58.119 59.018 -0.503 0.000 1.697 98 C CB -0.490 26.825 27.740 -0.709 0.000 2.312 98 C HN 1.010 nan 8.230 nan 0.000 0.509 99 W N 5.821 126.900 121.300 -0.367 0.000 3.107 99 W HA 0.342 4.989 4.660 -0.022 0.000 0.293 99 W C 0.338 176.815 176.519 -0.069 0.000 1.239 99 W CA -0.275 56.984 57.345 -0.144 0.000 1.653 99 W CB -0.322 29.011 29.460 -0.211 0.000 1.068 99 W HN 0.637 nan 8.180 nan 0.000 0.615 100 R N 2.027 121.926 120.500 -1.001 0.000 2.561 100 R HA 0.349 4.675 4.340 -0.023 0.000 0.266 100 R C -1.284 174.469 176.300 -0.912 0.000 1.091 100 R CA 0.144 55.632 56.100 -1.021 0.000 0.927 100 R CB 1.133 30.253 30.300 -1.968 0.000 1.240 100 R HN 0.002 nan 8.270 nan 0.000 0.449 101 T N -0.336 113.846 114.554 -0.619 0.000 2.906 101 T HA 0.754 5.090 4.350 -0.023 0.000 0.295 101 T C -0.954 173.411 174.700 -0.558 0.000 1.061 101 T CA -0.833 60.830 62.100 -0.728 0.000 1.000 101 T CB 1.928 70.391 68.868 -0.674 0.000 1.103 101 T HN 0.583 nan 8.240 nan 0.000 0.486 102 E N 0.767 120.519 120.200 -0.747 0.000 2.304 102 E HA 0.401 4.737 4.350 -0.023 0.000 0.277 102 E C -1.452 174.757 176.600 -0.651 0.000 0.898 102 E CA -0.673 55.401 56.400 -0.543 0.000 0.764 102 E CB 1.976 31.296 29.700 -0.634 0.000 1.216 102 E HN 0.544 nan 8.360 nan 0.000 0.419 103 F N 1.442 121.228 119.950 -0.272 0.000 2.399 103 F HA 0.347 4.861 4.527 -0.022 0.000 0.342 103 F C 0.051 175.580 175.800 -0.452 0.000 1.106 103 F CA -0.017 57.863 58.000 -0.199 0.000 1.196 103 F CB 0.580 39.581 39.000 0.002 0.000 1.163 103 F HN 0.391 nan 8.300 nan 0.000 0.547 104 F N 4.174 124.145 119.950 0.034 0.000 2.564 104 F HA 0.306 4.819 4.527 -0.024 0.000 0.368 104 F C -2.311 173.532 175.800 0.072 0.000 1.127 104 F CA -2.219 55.822 58.000 0.068 0.000 1.170 104 F CB 0.816 39.921 39.000 0.176 0.000 1.397 104 F HN 0.168 nan 8.300 nan 0.000 0.493 105 P HA 0.164 nan 4.420 nan 0.000 0.279 105 P C -0.897 176.403 177.300 0.001 0.000 1.239 105 P CA -0.528 62.546 63.100 -0.044 0.000 0.789 105 P CB 1.398 32.940 31.700 -0.264 0.000 0.933 106 K N 3.566 123.940 120.400 -0.043 0.000 2.507 106 K HA 0.301 4.607 4.320 -0.023 0.000 0.253 106 K C -0.214 176.325 176.600 -0.103 0.000 0.969 106 K CA -0.675 55.637 56.287 0.042 0.000 0.908 106 K CB 0.703 33.336 32.500 0.222 0.000 1.127 106 K HN 0.437 nan 8.250 nan 0.000 0.437 107 Y N 2.092 122.440 120.300 0.079 0.000 2.379 107 Y HA 0.118 4.653 4.550 -0.025 0.000 0.337 107 Y C -1.643 174.045 175.900 -0.354 0.000 1.238 107 Y CA -1.863 56.203 58.100 -0.056 0.000 1.405 107 Y CB -0.113 38.341 38.460 -0.010 0.000 1.310 107 Y HN 0.380 nan 8.280 nan 0.000 0.569 108 P HA -0.018 nan 4.420 nan 0.000 0.260 108 P C 0.675 177.816 177.300 -0.265 0.000 1.172 108 P CA 1.952 64.618 63.100 -0.723 0.000 0.760 108 P CB 0.247 31.799 31.700 -0.247 0.000 0.773 109 G N 2.200 110.906 108.800 -0.158 0.000 2.199 109 G HA2 -0.216 3.729 3.960 -0.023 0.000 0.254 109 G HA3 -0.216 3.729 3.960 -0.023 0.000 0.254 109 G C 0.094 175.030 174.900 0.060 0.000 0.982 109 G CA -0.227 44.885 45.100 0.020 0.000 0.632 109 G HN 0.481 nan 8.290 nan 0.000 0.529 110 D N 1.807 122.251 120.400 0.073 0.000 2.423 110 D HA 0.404 5.030 4.640 -0.023 0.000 0.238 110 D C 1.240 177.599 176.300 0.100 0.000 1.142 110 D CA 0.438 54.503 54.000 0.108 0.000 0.884 110 D CB 0.527 41.418 40.800 0.151 0.000 1.199 110 D HN 0.785 nan 8.370 nan 0.000 0.438 111 E N 0.155 120.393 120.200 0.063 0.000 2.436 111 E HA 0.262 4.598 4.350 -0.023 0.000 0.262 111 E C 0.494 177.100 176.600 0.011 0.000 1.063 111 E CA -0.696 55.721 56.400 0.029 0.000 0.944 111 E CB 0.389 30.088 29.700 -0.001 0.000 0.950 111 E HN 0.325 nan 8.360 nan 0.000 0.444 112 G N 1.527 110.316 108.800 -0.018 0.000 2.569 112 G HA2 0.142 4.088 3.960 -0.023 0.000 0.249 112 G HA3 0.142 4.088 3.960 -0.023 0.000 0.249 112 G C -0.334 174.479 174.900 -0.146 0.000 1.216 112 G CA -0.525 44.530 45.100 -0.076 0.000 0.845 112 G HN 0.526 nan 8.290 nan 0.000 0.568 113 T N 1.971 116.416 114.554 -0.182 0.000 2.870 113 T HA 0.124 4.460 4.350 -0.023 0.000 0.300 113 T C 0.389 174.951 174.700 -0.229 0.000 0.989 113 T CA -0.102 61.870 62.100 -0.213 0.000 1.139 113 T CB 0.639 69.449 68.868 -0.096 0.000 0.920 113 T HN 0.431 nan 8.240 nan 0.000 0.537 114 D N 1.372 121.714 120.400 -0.096 0.000 2.390 114 D HA -0.003 4.623 4.640 -0.023 0.000 0.236 114 D C 0.058 176.279 176.300 -0.131 0.000 1.189 114 D CA 0.041 54.005 54.000 -0.061 0.000 0.887 114 D CB 0.463 41.322 40.800 0.099 0.000 1.198 114 D HN 0.493 nan 8.370 nan 0.000 0.444 115 W N 2.069 123.383 121.300 0.023 0.000 2.264 115 W HA 0.096 4.743 4.660 -0.022 0.000 0.331 115 W C 1.158 177.582 176.519 -0.157 0.000 1.364 115 W CA 0.295 57.638 57.345 -0.003 0.000 1.253 115 W CB 0.232 29.756 29.460 0.107 0.000 1.215 115 W HN 0.299 nan 8.180 nan 0.000 0.561 116 H N 0.665 119.556 119.070 -0.297 0.000 3.014 116 H HA 0.512 5.054 4.556 -0.024 0.000 0.337 116 H C -1.537 173.559 175.328 -0.388 0.000 1.320 116 H CA -1.315 54.154 56.048 -0.966 0.000 1.128 116 H CB 1.108 29.714 29.762 -1.926 0.000 1.862 116 H HN 0.520 nan 8.280 nan 0.000 0.536 117 Q N 0.583 120.214 119.800 -0.281 0.000 2.359 117 Q HA 0.763 5.089 4.340 -0.023 0.000 0.274 117 Q C -1.439 174.634 176.000 0.122 0.000 1.074 117 Q CA -1.068 54.787 55.803 0.086 0.000 0.810 117 Q CB 3.343 32.254 28.738 0.288 0.000 1.342 117 Q HN 0.851 nan 8.270 nan 0.000 0.427 118 A N 0.905 123.809 122.820 0.140 0.000 2.393 118 A HA 0.529 4.835 4.320 -0.023 0.000 0.306 118 A C -0.723 176.931 177.584 0.117 0.000 1.050 118 A CA -0.388 51.646 52.037 -0.004 0.000 0.724 118 A CB 1.475 20.164 19.000 -0.517 0.000 1.248 118 A HN 0.802 nan 8.150 nan 0.000 0.424 119 D N 0.976 121.459 120.400 0.138 0.000 3.105 119 D HA -0.055 4.571 4.640 -0.023 0.000 0.291 119 D C 1.790 178.296 176.300 0.343 0.000 1.218 119 D CA 2.062 56.190 54.000 0.213 0.000 1.029 119 D CB 0.279 41.141 40.800 0.103 0.000 1.207 119 D HN 0.519 nan 8.370 nan 0.000 0.437 120 T N -2.750 111.964 114.554 0.267 0.000 3.065 120 T HA 0.138 4.474 4.350 -0.023 0.000 0.252 120 T C 0.920 175.879 174.700 0.432 0.000 1.099 120 T CA 0.018 62.295 62.100 0.295 0.000 1.063 120 T CB -0.506 68.466 68.868 0.174 0.000 0.948 120 T HN 0.193 nan 8.240 nan 0.000 0.506 121 F N 0.298 120.371 119.950 0.205 0.000 3.057 121 F HA -0.264 4.249 4.527 -0.024 0.000 0.287 121 F C 1.540 177.467 175.800 0.212 0.000 0.834 121 F CA 0.145 58.306 58.000 0.268 0.000 1.147 121 F CB -1.689 37.527 39.000 0.359 0.000 1.245 121 F HN 0.407 nan 8.300 nan 0.000 0.509 122 A N -0.046 122.908 122.820 0.224 0.000 2.238 122 A HA -0.033 4.273 4.320 -0.023 0.000 0.208 122 A C 1.895 179.518 177.584 0.065 0.000 1.177 122 A CA 0.885 53.008 52.037 0.143 0.000 0.804 122 A CB -0.399 18.657 19.000 0.092 0.000 0.823 122 A HN 0.594 nan 8.150 nan 0.000 0.482 123 N N 1.849 120.573 118.700 0.040 0.000 2.049 123 N HA -0.222 4.504 4.740 -0.023 0.000 0.198 123 N C 1.462 176.846 175.510 -0.209 0.000 1.030 123 N CA 2.552 55.540 53.050 -0.103 0.000 0.870 123 N CB -0.879 37.569 38.487 -0.065 0.000 1.045 123 N HN 0.342 nan 8.380 nan 0.000 0.434 124 A N -0.335 122.397 122.820 -0.147 0.000 1.943 124 A HA 0.118 4.424 4.320 -0.023 0.000 0.213 124 A C 2.274 179.768 177.584 -0.151 0.000 1.181 124 A CA 1.263 53.044 52.037 -0.426 0.000 0.653 124 A CB -0.552 18.105 19.000 -0.572 0.000 0.833 124 A HN 0.570 nan 8.150 nan 0.000 0.451 125 S N -2.044 113.666 115.700 0.017 0.000 2.478 125 S HA 0.360 4.816 4.470 -0.023 0.000 0.222 125 S C 1.558 176.190 174.600 0.053 0.000 1.008 125 S CA 1.225 59.468 58.200 0.072 0.000 0.928 125 S CB -0.132 63.152 63.200 0.141 0.000 0.781 125 S HN 1.851 nan 8.310 nan 0.000 0.518 126 G N 0.952 109.772 108.800 0.033 0.000 2.179 126 G HA2 -0.288 3.657 3.960 -0.023 0.000 0.260 126 G HA3 -0.288 3.657 3.960 -0.023 0.000 0.260 126 G C -0.090 174.839 174.900 0.049 0.000 0.977 126 G CA 0.524 45.641 45.100 0.028 0.000 0.641 126 G HN 0.788 nan 8.290 nan 0.000 0.533 127 K N 0.740 121.187 120.400 0.080 0.000 2.507 127 K HA 0.561 4.867 4.320 -0.023 0.000 0.252 127 K C -2.807 173.867 176.600 0.123 0.000 0.943 127 K CA -2.324 54.016 56.287 0.088 0.000 0.808 127 K CB 2.340 34.894 32.500 0.091 0.000 1.142 127 K HN -0.064 nan 8.250 nan 0.000 0.426 128 P HA 0.019 nan 4.420 nan 0.000 0.266 128 P C -0.509 176.861 177.300 0.117 0.000 1.195 128 P CA 0.136 63.305 63.100 0.114 0.000 0.768 128 P CB 0.817 32.560 31.700 0.073 0.000 0.838 129 Q N 1.807 121.671 119.800 0.106 0.000 2.378 129 Q HA 0.222 4.548 4.340 -0.023 0.000 0.229 129 Q C 0.583 176.332 176.000 -0.417 0.000 0.882 129 Q CA 0.422 56.199 55.803 -0.044 0.000 0.936 129 Q CB 0.282 29.081 28.738 0.101 0.000 1.092 129 Q HN 0.531 nan 8.270 nan 0.000 0.535 130 I N -1.909 118.466 120.570 -0.326 0.000 2.533 130 I HA 0.550 4.706 4.170 -0.023 0.000 0.290 130 I C -1.027 175.061 176.117 -0.048 0.000 1.056 130 I CA -1.130 59.934 61.300 -0.395 0.000 1.057 130 I CB 2.031 39.602 38.000 -0.715 0.000 1.240 130 I HN -0.165 nan 8.210 nan 0.000 0.423 131 I N 4.682 125.250 120.570 -0.004 0.000 2.468 131 I HA 0.347 4.503 4.170 -0.023 0.000 0.285 131 I C -1.006 175.255 176.117 0.239 0.000 1.039 131 I CA -0.215 61.172 61.300 0.145 0.000 1.074 131 I CB 1.492 39.527 38.000 0.057 0.000 1.228 131 I HN 0.610 nan 8.210 nan 0.000 0.436 132 W N 6.694 128.077 121.300 0.138 0.000 2.213 132 W HA 0.400 5.046 4.660 -0.024 0.000 0.356 132 W C -1.940 174.704 176.519 0.208 0.000 1.273 132 W CA -1.449 56.036 57.345 0.234 0.000 1.391 132 W CB -0.203 29.407 29.460 0.251 0.000 1.187 132 W HN 0.186 nan 8.180 nan 0.000 0.649 133 P HA 0.063 nan 4.420 nan 0.000 0.261 133 P C 0.607 178.016 177.300 0.181 0.000 1.183 133 P CA 0.782 64.039 63.100 0.263 0.000 0.761 133 P CB 0.344 32.148 31.700 0.172 0.000 0.785 134 E N 3.545 123.808 120.200 0.105 0.000 2.274 134 E HA -0.185 4.151 4.350 -0.023 0.000 0.194 134 E C 1.270 177.874 176.600 0.007 0.000 0.996 134 E CA 1.281 57.712 56.400 0.051 0.000 0.840 134 E CB -1.000 28.715 29.700 0.024 0.000 0.772 134 E HN 0.654 nan 8.360 nan 0.000 0.491 135 N N -0.111 118.590 118.700 0.001 0.000 2.515 135 N HA -0.048 4.678 4.740 -0.023 0.000 0.185 135 N C 0.361 175.823 175.510 -0.080 0.000 1.109 135 N CA 0.392 53.421 53.050 -0.034 0.000 0.903 135 N CB 0.356 38.828 38.487 -0.025 0.000 0.969 135 N HN 0.329 nan 8.380 nan 0.000 0.450 136 E N 0.793 120.937 120.200 -0.094 0.000 2.303 136 E HA 0.135 4.471 4.350 -0.023 0.000 0.254 136 E C 0.263 176.671 176.600 -0.319 0.000 0.979 136 E CA -0.321 55.931 56.400 -0.248 0.000 0.843 136 E CB 1.438 30.992 29.700 -0.243 0.000 1.245 136 E HN 0.417 nan 8.360 nan 0.000 0.413 137 E N 0.030 119.866 120.200 -0.608 0.000 2.498 137 E HA 0.157 4.493 4.350 -0.023 0.000 0.203 137 E C -0.094 176.234 176.600 -0.454 0.000 1.013 137 E CA -0.117 56.003 56.400 -0.466 0.000 0.927 137 E CB -0.030 29.428 29.700 -0.403 0.000 1.012 137 E HN 0.174 nan 8.360 nan 0.000 0.482 138 F N 1.255 121.029 119.950 -0.294 0.000 2.382 138 F HA 0.574 5.087 4.527 -0.023 0.000 0.331 138 F C 1.093 176.308 175.800 -0.975 0.000 1.121 138 F CA -0.136 57.462 58.000 -0.671 0.000 1.183 138 F CB 1.336 39.888 39.000 -0.746 0.000 1.207 138 F HN 0.025 nan 8.300 nan 0.000 0.555 139 G N -0.309 107.855 108.800 -1.059 0.000 2.645 139 G HA2 0.560 4.506 3.960 -0.023 0.000 0.292 139 G HA3 0.560 4.506 3.960 -0.023 0.000 0.292 139 G C -0.581 174.017 174.900 -0.504 0.000 1.415 139 G CA -0.220 44.335 45.100 -0.909 0.000 0.785 139 G HN 1.149 nan 8.290 nan 0.000 0.483 140 G N -1.542 107.344 108.800 0.144 0.000 2.642 140 G HA2 0.365 4.311 3.960 -0.023 0.000 0.231 140 G HA3 0.365 4.311 3.960 -0.023 0.000 0.231 140 G C 0.013 175.425 174.900 0.853 0.000 1.338 140 G CA 0.799 46.215 45.100 0.526 0.000 0.883 140 G HN 2.023 nan 8.290 nan 0.000 0.570 141 T N -0.779 114.280 114.554 0.842 0.000 2.916 141 T HA 0.536 4.872 4.350 -0.023 0.000 0.305 141 T C -0.188 174.736 174.700 0.374 0.000 1.119 141 T CA -0.650 61.831 62.100 0.635 0.000 1.008 141 T CB 0.923 70.113 68.868 0.537 0.000 1.129 141 T HN 0.836 nan 8.240 nan 0.000 0.480 142 I N 4.342 124.927 120.570 0.025 0.000 2.436 142 I HA 0.215 4.370 4.170 -0.023 0.000 0.289 142 I C 0.798 176.848 176.117 -0.112 0.000 1.083 142 I CA 0.163 61.305 61.300 -0.264 0.000 1.372 142 I CB 0.764 38.515 38.000 -0.414 0.000 1.408 142 I HN 0.652 nan 8.210 nan 0.000 0.516 143 T N 6.577 120.941 114.554 -0.316 0.000 2.767 143 T HA 0.396 4.732 4.350 -0.023 0.000 0.288 143 T C 0.103 174.634 174.700 -0.281 0.000 0.963 143 T CA -0.384 61.484 62.100 -0.386 0.000 1.019 143 T CB 1.568 69.983 68.868 -0.755 0.000 0.923 143 T HN 0.231 nan 8.240 nan 0.000 0.468 144 V N 4.311 124.212 119.914 -0.021 0.000 2.328 144 V HA 0.338 4.444 4.120 -0.023 0.000 0.278 144 V C -0.715 175.527 176.094 0.245 0.000 1.021 144 V CA -1.043 61.341 62.300 0.140 0.000 0.838 144 V CB 0.822 32.681 31.823 0.060 0.000 0.999 144 V HN 0.929 nan 8.190 nan 0.000 0.447 145 W N 4.997 126.431 121.300 0.222 0.000 2.294 145 W HA 0.536 5.183 4.660 -0.021 0.000 0.314 145 W C 0.101 176.789 176.519 0.280 0.000 1.044 145 W CA -0.267 57.204 57.345 0.210 0.000 1.284 145 W CB 1.327 30.983 29.460 0.326 0.000 1.231 145 W HN 0.528 nan 8.180 nan 0.000 0.419 146 T N 5.130 119.774 114.554 0.150 0.000 2.799 146 T HA 0.461 4.797 4.350 -0.023 0.000 0.286 146 T C 0.185 174.782 174.700 -0.173 0.000 0.973 146 T CA -0.434 61.817 62.100 0.252 0.000 1.035 146 T CB 1.350 70.499 68.868 0.468 0.000 0.932 146 T HN 0.526 nan 8.240 nan 0.000 0.469 147 A N 3.410 126.312 122.820 0.137 0.000 2.457 147 A HA 0.414 4.720 4.320 -0.023 0.000 0.298 147 A C 0.774 178.486 177.584 0.214 0.000 1.288 147 A CA -0.404 51.675 52.037 0.070 0.000 0.956 147 A CB -0.650 18.527 19.000 0.295 0.000 1.135 147 A HN 1.042 nan 8.150 nan 0.000 0.535 148 F N 1.556 121.342 119.950 -0.274 0.000 2.615 148 F HA -0.022 4.492 4.527 -0.022 0.000 0.297 148 F C 1.662 177.267 175.800 -0.326 0.000 1.124 148 F CA 0.751 58.526 58.000 -0.374 0.000 1.451 148 F CB 0.411 38.928 39.000 -0.805 0.000 1.103 148 F HN 0.642 nan 8.300 nan 0.000 0.569 149 T N -3.502 111.030 114.554 -0.036 0.000 2.907 149 T HA 0.264 4.600 4.350 -0.023 0.000 0.290 149 T C -0.638 174.118 174.700 0.093 0.000 1.066 149 T CA -1.149 60.977 62.100 0.043 0.000 1.012 149 T CB 1.926 70.827 68.868 0.055 0.000 1.184 149 T HN -0.290 nan 8.240 nan 0.000 0.522 150 D N 1.017 121.476 120.400 0.098 0.000 2.449 150 D HA 0.440 5.066 4.640 -0.023 0.000 0.236 150 D C -0.194 176.168 176.300 0.104 0.000 1.149 150 D CA 0.399 54.457 54.000 0.097 0.000 0.878 150 D CB 0.578 41.419 40.800 0.069 0.000 1.198 150 D HN 0.923 nan 8.370 nan 0.000 0.446 151 A N 2.115 125.003 122.820 0.114 0.000 2.375 151 A HA 0.518 4.824 4.320 -0.023 0.000 0.291 151 A C -0.464 177.130 177.584 0.016 0.000 1.160 151 A CA -0.886 51.217 52.037 0.110 0.000 0.747 151 A CB 0.415 19.564 19.000 0.250 0.000 1.170 151 A HN 0.619 nan 8.150 nan 0.000 0.458 152 N N 1.158 119.833 118.700 -0.042 0.000 2.469 152 N HA 0.561 5.287 4.740 -0.023 0.000 0.286 152 N C 0.527 175.934 175.510 -0.170 0.000 1.275 152 N CA -0.988 52.002 53.050 -0.100 0.000 0.790 152 N CB 0.718 39.151 38.487 -0.091 0.000 1.446 152 N HN 0.253 nan 8.380 nan 0.000 0.501 153 I N -0.370 120.040 120.570 -0.267 0.000 2.208 153 I HA -0.286 3.870 4.170 -0.023 0.000 0.245 153 I C 2.228 178.133 176.117 -0.353 0.000 1.097 153 I CA 1.835 62.839 61.300 -0.494 0.000 1.363 153 I CB -0.533 37.040 38.000 -0.711 0.000 1.051 153 I HN 0.802 nan 8.210 nan 0.000 0.413 154 A N 1.477 124.142 122.820 -0.258 0.000 2.019 154 A HA -0.195 4.111 4.320 -0.023 0.000 0.219 154 A C 1.686 179.082 177.584 -0.312 0.000 1.164 154 A CA 1.982 53.892 52.037 -0.210 0.000 0.644 154 A CB -0.648 18.259 19.000 -0.154 0.000 0.805 154 A HN 0.659 nan 8.150 nan 0.000 0.449 155 N N -1.394 117.084 118.700 -0.371 0.000 2.238 155 N HA 0.296 5.022 4.740 -0.023 0.000 0.222 155 N C 0.613 175.972 175.510 -0.252 0.000 1.133 155 N CA 0.600 53.240 53.050 -0.683 0.000 0.854 155 N CB -0.209 37.954 38.487 -0.540 0.000 1.041 155 N HN 0.735 nan 8.380 nan 0.000 0.510 156 G N 0.513 109.258 108.800 -0.092 0.000 2.203 156 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.231 156 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.231 156 G C 0.364 175.295 174.900 0.052 0.000 1.058 156 G CA -0.239 44.894 45.100 0.056 0.000 0.781 156 G HN 0.925 nan 8.290 nan 0.000 0.496 157 C N -0.523 118.786 119.300 0.015 0.000 2.705 157 C HA 0.731 5.177 4.460 -0.023 0.000 0.365 157 C C 1.619 176.485 174.990 -0.208 0.000 1.353 157 C CA -1.335 57.634 59.018 -0.082 0.000 2.339 157 C CB -0.060 27.617 27.740 -0.105 0.000 2.576 157 C HN 0.618 nan 8.230 nan 0.000 0.716 158 L N 2.325 123.217 121.223 -0.551 0.000 2.473 158 L HA 0.326 4.652 4.340 -0.023 0.000 0.268 158 L C 0.579 176.982 176.870 -0.777 0.000 1.215 158 L CA 0.463 54.820 54.840 -0.805 0.000 0.823 158 L CB 0.169 41.474 42.059 -1.256 0.000 1.099 158 L HN 0.922 nan 8.230 nan 0.000 0.483 159 Q N 1.038 120.299 119.800 -0.899 0.000 2.421 159 Q HA 0.645 4.971 4.340 -0.023 0.000 0.280 159 Q C -1.671 173.965 176.000 -0.605 0.000 1.085 159 Q CA -0.775 54.579 55.803 -0.747 0.000 0.807 159 Q CB 2.321 30.715 28.738 -0.572 0.000 1.405 159 Q HN 0.391 nan 8.270 nan 0.000 0.419 160 F N 0.702 120.562 119.950 -0.150 0.000 2.576 160 F HA 0.575 5.088 4.527 -0.024 0.000 0.313 160 F C -0.389 175.476 175.800 0.109 0.000 1.078 160 F CA -1.352 56.612 58.000 -0.059 0.000 0.921 160 F CB 2.159 40.914 39.000 -0.408 0.000 1.232 160 F HN 0.385 nan 8.300 nan 0.000 0.459 161 I N 3.924 124.701 120.570 0.345 0.000 2.337 161 I HA 0.285 4.441 4.170 -0.023 0.000 0.285 161 I C -2.473 173.760 176.117 0.193 0.000 1.041 161 I CA -2.081 59.305 61.300 0.143 0.000 1.199 161 I CB 0.976 38.926 38.000 -0.083 0.000 1.370 161 I HN 0.151 nan 8.210 nan 0.000 0.470 162 P HA 0.056 nan 4.420 nan 0.000 0.266 162 P C 0.877 178.238 177.300 0.102 0.000 1.195 162 P CA 0.547 63.801 63.100 0.256 0.000 0.768 162 P CB 0.646 32.493 31.700 0.244 0.000 0.838 163 G N 1.934 110.761 108.800 0.045 0.000 2.148 163 G HA2 -0.273 3.673 3.960 -0.023 0.000 0.254 163 G HA3 -0.273 3.673 3.960 -0.023 0.000 0.254 163 G C 0.696 175.596 174.900 -0.000 0.000 0.981 163 G CA 0.618 45.712 45.100 -0.011 0.000 0.670 163 G HN 0.638 nan 8.290 nan 0.000 0.528 164 T N -1.524 113.051 114.554 0.035 0.000 3.086 164 T HA 0.210 4.546 4.350 -0.023 0.000 0.250 164 T C 1.962 176.677 174.700 0.025 0.000 1.074 164 T CA 1.038 63.160 62.100 0.037 0.000 0.988 164 T CB 0.266 69.182 68.868 0.080 0.000 0.988 164 T HN 0.587 nan 8.240 nan 0.000 0.530 165 Q N 1.604 121.405 119.800 0.003 0.000 2.436 165 Q HA -0.010 4.316 4.340 -0.023 0.000 0.209 165 Q C 0.718 176.645 176.000 -0.121 0.000 0.965 165 Q CA 0.938 56.724 55.803 -0.028 0.000 0.910 165 Q CB -0.505 28.211 28.738 -0.037 0.000 0.980 165 Q HN 0.454 nan 8.270 nan 0.000 0.491 166 N N 0.303 118.938 118.700 -0.108 0.000 2.236 166 N HA 0.058 4.784 4.740 -0.023 0.000 0.196 166 N C -0.572 174.872 175.510 -0.110 0.000 1.114 166 N CA 0.176 53.146 53.050 -0.132 0.000 0.859 166 N CB 1.059 39.478 38.487 -0.113 0.000 0.982 166 N HN 0.084 nan 8.380 nan 0.000 0.493 167 S N 0.903 116.551 115.700 -0.087 0.000 2.736 167 S HA 0.392 4.848 4.470 -0.023 0.000 0.285 167 S C -0.741 173.799 174.600 -0.100 0.000 1.163 167 S CA -0.643 57.498 58.200 -0.097 0.000 1.025 167 S CB 0.465 63.608 63.200 -0.094 0.000 1.030 167 S HN -0.105 nan 8.310 nan 0.000 0.486 168 M N 4.398 123.932 119.600 -0.110 0.000 2.200 168 M HA 0.295 4.761 4.480 -0.023 0.000 0.355 168 M C 0.715 176.860 176.300 -0.259 0.000 1.283 168 M CA 0.089 55.329 55.300 -0.100 0.000 1.124 168 M CB 0.441 33.009 32.600 -0.053 0.000 1.625 168 M HN 0.633 nan 8.290 nan 0.000 0.463 169 N N 2.311 120.767 118.700 -0.406 0.000 2.236 169 N HA 0.095 4.821 4.740 -0.023 0.000 0.196 169 N C -0.942 173.960 175.510 -1.013 0.000 1.114 169 N CA 0.355 52.821 53.050 -0.973 0.000 0.859 169 N CB 0.684 38.189 38.487 -1.637 0.000 0.982 169 N HN 0.501 nan 8.380 nan 0.000 0.493 170 Y N -0.155 120.037 120.300 -0.181 0.000 2.570 170 Y HA 0.394 4.930 4.550 -0.023 0.000 0.345 170 Y C -0.397 175.454 175.900 -0.083 0.000 1.014 170 Y CA -1.329 56.721 58.100 -0.084 0.000 1.063 170 Y CB 1.536 40.048 38.460 0.087 0.000 1.272 170 Y HN -0.242 nan 8.280 nan 0.000 0.477 171 D N 0.939 121.378 120.400 0.066 0.000 2.469 171 D HA 0.211 4.837 4.640 -0.023 0.000 0.251 171 D C -0.352 175.940 176.300 -0.014 0.000 1.173 171 D CA -0.382 53.618 54.000 0.001 0.000 0.882 171 D CB 1.008 41.788 40.800 -0.033 0.000 1.129 171 D HN 0.715 nan 8.370 nan 0.000 0.549 172 E N 1.172 121.370 120.200 -0.004 0.000 2.512 172 E HA -0.034 4.302 4.350 -0.023 0.000 0.195 172 E C 1.290 177.875 176.600 -0.025 0.000 1.083 172 E CA 0.489 56.871 56.400 -0.030 0.000 0.873 172 E CB 0.291 29.997 29.700 0.010 0.000 0.897 172 E HN 0.558 nan 8.360 nan 0.000 0.514 173 T N -1.954 112.589 114.554 -0.019 0.000 3.065 173 T HA 0.067 4.403 4.350 -0.023 0.000 0.252 173 T C 0.797 175.483 174.700 -0.024 0.000 1.099 173 T CA -0.155 61.937 62.100 -0.014 0.000 1.063 173 T CB 0.146 69.008 68.868 -0.009 0.000 0.948 173 T HN -0.107 nan 8.240 nan 0.000 0.506 174 K N 1.199 121.577 120.400 -0.037 0.000 2.138 174 K HA 0.468 4.774 4.320 -0.023 0.000 0.251 174 K C 0.071 176.636 176.600 -0.059 0.000 1.015 174 K CA -0.739 55.524 56.287 -0.040 0.000 0.917 174 K CB 0.513 32.988 32.500 -0.042 0.000 1.021 174 K HN 0.018 nan 8.250 nan 0.000 0.485 175 R N 1.273 121.746 120.500 -0.046 0.000 2.778 175 R HA 0.461 4.787 4.340 -0.023 0.000 0.277 175 R C -0.266 176.006 176.300 -0.046 0.000 0.977 175 R CA -0.748 55.325 56.100 -0.046 0.000 0.950 175 R CB 1.520 31.819 30.300 -0.003 0.000 1.165 175 R HN 0.744 nan 8.270 nan 0.000 0.474 176 M N -0.934 118.635 119.600 -0.052 0.000 2.535 176 M HA 0.513 4.979 4.480 -0.023 0.000 0.314 176 M C -0.461 175.973 176.300 0.223 0.000 1.153 176 M CA -0.780 54.538 55.300 0.031 0.000 0.924 176 M CB 2.015 34.574 32.600 -0.069 0.000 1.710 176 M HN 0.135 nan 8.290 nan 0.000 0.451 177 T N 1.826 116.519 114.554 0.231 0.000 2.832 177 T HA 0.213 4.549 4.350 -0.023 0.000 0.296 177 T C -1.094 173.750 174.700 0.241 0.000 0.968 177 T CA -0.003 62.230 62.100 0.220 0.000 1.107 177 T CB 0.193 69.126 68.868 0.109 0.000 0.916 177 T HN 0.519 nan 8.240 nan 0.000 0.517 178 Y N 3.960 124.239 120.300 -0.035 0.000 2.486 178 Y HA 0.276 4.811 4.550 -0.024 0.000 0.348 178 Y C 0.384 176.178 175.900 -0.176 0.000 1.000 178 Y CA -1.061 56.801 58.100 -0.397 0.000 1.253 178 Y CB 0.070 38.239 38.460 -0.486 0.000 1.140 178 Y HN 0.674 nan 8.280 nan 0.000 0.526 179 E N 7.498 127.360 120.200 -0.564 0.000 3.074 179 E HA 0.198 4.534 4.350 -0.023 0.000 0.287 179 E C -2.725 173.631 176.600 -0.407 0.000 1.194 179 E CA -1.853 54.309 56.400 -0.397 0.000 0.836 179 E CB 1.104 30.707 29.700 -0.161 0.000 1.468 179 E HN 0.362 nan 8.360 nan 0.000 0.383 180 P HA -0.281 nan 4.420 nan 0.000 0.214 180 P C 1.064 178.266 177.300 -0.163 0.000 1.163 180 P CA 1.627 64.523 63.100 -0.340 0.000 0.883 180 P CB 0.025 31.538 31.700 -0.311 0.000 0.788 181 D N 0.813 121.130 120.400 -0.138 0.000 2.968 181 D HA -0.315 4.311 4.640 -0.023 0.000 0.215 181 D C 1.779 178.042 176.300 -0.062 0.000 1.086 181 D CA 2.471 56.422 54.000 -0.081 0.000 0.891 181 D CB -1.340 39.415 40.800 -0.075 0.000 1.019 181 D HN 0.235 nan 8.370 nan 0.000 0.494 182 A N 0.863 123.641 122.820 -0.069 0.000 1.898 182 A HA -0.072 4.234 4.320 -0.023 0.000 0.214 182 A C 1.400 178.966 177.584 -0.030 0.000 1.183 182 A CA 0.866 52.879 52.037 -0.041 0.000 0.622 182 A CB -0.664 18.314 19.000 -0.036 0.000 0.824 182 A HN 0.376 nan 8.150 nan 0.000 0.444 183 N N 1.187 119.858 118.700 -0.047 0.000 3.303 183 N HA 0.152 4.878 4.740 -0.023 0.000 0.304 183 N C -0.774 174.727 175.510 -0.014 0.000 1.302 183 N CA -0.204 52.835 53.050 -0.018 0.000 1.213 183 N CB -0.071 38.412 38.487 -0.007 0.000 1.481 183 N HN 0.354 nan 8.380 nan 0.000 0.546 184 N N 0.184 118.879 118.700 -0.008 0.000 2.531 184 N HA 0.150 4.876 4.740 -0.023 0.000 0.268 184 N C -0.700 174.815 175.510 0.009 0.000 1.023 184 N CA -0.358 52.693 53.050 0.000 0.000 0.896 184 N CB 0.759 39.244 38.487 -0.002 0.000 1.233 184 N HN 0.018 nan 8.380 nan 0.000 0.512 185 S N 0.628 116.335 115.700 0.012 0.000 3.581 185 S HA -0.137 4.319 4.470 -0.023 0.000 0.354 185 S C -0.112 174.499 174.600 0.019 0.000 1.059 185 S CA 0.514 58.724 58.200 0.017 0.000 1.060 185 S CB -1.460 61.753 63.200 0.022 0.000 0.908 185 S HN 0.496 nan 8.310 nan 0.000 0.475 186 V N 1.699 121.625 119.914 0.020 0.000 2.540 186 V HA 0.024 4.130 4.120 -0.023 0.000 0.297 186 V C 0.909 177.021 176.094 0.030 0.000 1.024 186 V CA 0.019 62.334 62.300 0.026 0.000 1.105 186 V CB 0.950 32.792 31.823 0.033 0.000 0.938 186 V HN 0.332 nan 8.190 nan 0.000 0.482 187 V N 6.923 126.855 119.914 0.029 0.000 2.455 187 V HA 0.244 4.350 4.120 -0.023 0.000 0.273 187 V C 0.339 176.455 176.094 0.037 0.000 1.045 187 V CA -0.336 61.983 62.300 0.031 0.000 0.976 187 V CB 0.592 32.431 31.823 0.027 0.000 0.993 187 V HN 0.832 nan 8.190 nan 0.000 0.475 188 K N 3.840 124.267 120.400 0.045 0.000 2.483 188 K HA 0.362 4.668 4.320 -0.023 0.000 0.256 188 K C -0.638 175.996 176.600 0.056 0.000 0.961 188 K CA -0.758 55.563 56.287 0.057 0.000 0.873 188 K CB 1.358 33.907 32.500 0.082 0.000 1.107 188 K HN 0.653 nan 8.250 nan 0.000 0.432 189 D N 2.264 122.685 120.400 0.036 0.000 2.686 189 D HA -0.204 4.422 4.640 -0.023 0.000 0.235 189 D C 0.872 177.193 176.300 0.034 0.000 1.160 189 D CA 1.897 55.912 54.000 0.024 0.000 0.645 189 D CB -1.048 39.760 40.800 0.013 0.000 1.039 189 D HN 1.117 nan 8.370 nan 0.000 0.423 190 G N -2.432 106.387 108.800 0.032 0.000 2.179 190 G HA2 -0.258 3.688 3.960 -0.023 0.000 0.260 190 G HA3 -0.258 3.688 3.960 -0.023 0.000 0.260 190 G C 0.250 175.175 174.900 0.042 0.000 0.977 190 G CA 0.271 45.391 45.100 0.034 0.000 0.641 190 G HN 0.673 nan 8.290 nan 0.000 0.533 191 V N 0.811 120.753 119.914 0.046 0.000 2.588 191 V HA 0.505 4.611 4.120 -0.023 0.000 0.304 191 V C 0.660 176.773 176.094 0.032 0.000 1.042 191 V CA -1.195 61.131 62.300 0.043 0.000 0.877 191 V CB 1.739 33.587 31.823 0.041 0.000 0.996 191 V HN 0.360 nan 8.190 nan 0.000 0.425 192 R N 4.383 124.901 120.500 0.030 0.000 2.404 192 R HA 0.480 4.806 4.340 -0.023 0.000 0.315 192 R C -0.307 175.995 176.300 0.002 0.000 1.032 192 R CA 0.098 56.212 56.100 0.022 0.000 0.992 192 R CB 0.347 30.665 30.300 0.029 0.000 0.959 192 R HN 0.597 nan 8.270 nan 0.000 0.428 193 R N 1.046 121.546 120.500 -0.001 0.000 2.668 193 R HA 0.596 4.922 4.340 -0.023 0.000 0.272 193 R C -0.553 175.740 176.300 -0.012 0.000 1.019 193 R CA -0.902 55.179 56.100 -0.030 0.000 0.894 193 R CB 2.560 32.835 30.300 -0.042 0.000 1.228 193 R HN 0.746 nan 8.270 nan 0.000 0.460 194 G N 0.364 109.134 108.800 -0.049 0.000 2.721 194 G HA2 0.531 4.477 3.960 -0.023 0.000 0.296 194 G HA3 0.531 4.477 3.960 -0.023 0.000 0.296 194 G C -1.928 172.941 174.900 -0.052 0.000 1.383 194 G CA -0.425 44.671 45.100 -0.006 0.000 0.788 194 G HN 0.366 nan 8.290 nan 0.000 0.500 195 F N 1.127 121.004 119.950 -0.123 0.000 2.542 195 F HA 0.449 4.963 4.527 -0.022 0.000 0.323 195 F C 0.096 176.006 175.800 0.182 0.000 1.411 195 F CA -1.485 56.438 58.000 -0.127 0.000 1.124 195 F CB -0.425 38.703 39.000 0.212 0.000 1.331 195 F HN 0.403 nan 8.300 nan 0.000 0.560 196 F N 0.863 120.933 119.950 0.201 0.000 3.091 196 F HA -0.203 4.309 4.527 -0.024 0.000 0.288 196 F C 1.408 177.426 175.800 0.364 0.000 0.907 196 F CA 0.730 58.878 58.000 0.246 0.000 1.028 196 F CB -1.541 37.580 39.000 0.203 0.000 1.022 196 F HN 0.564 nan 8.300 nan 0.000 0.665 197 G N -2.606 106.343 108.800 0.249 0.000 2.238 197 G HA2 -0.284 3.662 3.960 -0.023 0.000 0.217 197 G HA3 -0.284 3.662 3.960 -0.023 0.000 0.217 197 G C 0.032 174.861 174.900 -0.118 0.000 0.996 197 G CA -0.137 44.933 45.100 -0.049 0.000 0.632 197 G HN 0.506 nan 8.290 nan 0.000 0.503 198 Y N 0.694 121.167 120.300 0.288 0.000 2.480 198 Y HA 0.641 5.177 4.550 -0.024 0.000 0.323 198 Y C 0.101 176.130 175.900 0.215 0.000 1.267 198 Y CA -0.363 57.889 58.100 0.253 0.000 1.336 198 Y CB 1.111 39.786 38.460 0.359 0.000 1.361 198 Y HN 0.040 nan 8.280 nan 0.000 0.518 199 D N -0.333 120.268 120.400 0.335 0.000 2.462 199 D HA 0.083 4.709 4.640 -0.023 0.000 0.245 199 D C -0.238 176.157 176.300 0.159 0.000 1.122 199 D CA -0.467 53.665 54.000 0.219 0.000 0.864 199 D CB 0.236 41.124 40.800 0.145 0.000 1.098 199 D HN 0.505 nan 8.370 nan 0.000 0.541 200 Y N 3.349 123.637 120.300 -0.019 0.000 2.483 200 Y HA -0.057 4.479 4.550 -0.023 0.000 0.291 200 Y C 1.965 177.868 175.900 0.006 0.000 1.143 200 Y CA 1.217 59.189 58.100 -0.213 0.000 1.289 200 Y CB 0.258 38.390 38.460 -0.546 0.000 0.983 200 Y HN 0.399 nan 8.280 nan 0.000 0.556 201 R N -0.318 120.332 120.500 0.250 0.000 2.159 201 R HA -0.219 4.107 4.340 -0.023 0.000 0.237 201 R C 2.004 178.421 176.300 0.194 0.000 1.131 201 R CA 1.487 57.769 56.100 0.303 0.000 0.982 201 R CB -0.285 30.153 30.300 0.231 0.000 0.868 201 R HN 0.525 nan 8.270 nan 0.000 0.453 202 Q N 0.315 120.168 119.800 0.088 0.000 2.291 202 Q HA -0.108 4.218 4.340 -0.023 0.000 0.206 202 Q C 1.615 177.615 176.000 0.001 0.000 0.976 202 Q CA 0.932 56.757 55.803 0.036 0.000 0.875 202 Q CB 0.056 28.802 28.738 0.013 0.000 0.927 202 Q HN 0.426 nan 8.270 nan 0.000 0.450 203 L N 0.459 121.659 121.223 -0.037 0.000 2.592 203 L HA 0.049 4.375 4.340 -0.023 0.000 0.227 203 L C 0.480 177.439 176.870 0.149 0.000 1.127 203 L CA -0.133 54.687 54.840 -0.034 0.000 0.884 203 L CB -0.003 41.868 42.059 -0.313 0.000 1.065 203 L HN 0.139 nan 8.230 nan 0.000 0.457 204 Q N 0.526 120.452 119.800 0.209 0.000 2.286 204 Q HA -0.013 4.313 4.340 -0.023 0.000 0.290 204 Q C 1.267 177.223 176.000 -0.074 0.000 1.049 204 Q CA 0.049 55.866 55.803 0.024 0.000 0.923 204 Q CB 1.276 30.092 28.738 0.130 0.000 1.183 204 Q HN 0.341 nan 8.270 nan 0.000 0.383 205 I N 0.722 121.162 120.570 -0.218 0.000 2.163 205 I HA -0.218 3.938 4.170 -0.023 0.000 0.243 205 I C 0.852 176.895 176.117 -0.122 0.000 1.085 205 I CA 1.044 62.236 61.300 -0.180 0.000 1.347 205 I CB 0.020 37.863 38.000 -0.261 0.000 1.044 205 I HN 0.645 nan 8.210 nan 0.000 0.408 206 D N 0.148 120.471 120.400 -0.127 0.000 2.408 206 D HA 0.068 4.694 4.640 -0.023 0.000 0.243 206 D C 0.715 177.057 176.300 0.071 0.000 1.075 206 D CA -0.272 53.716 54.000 -0.020 0.000 0.832 206 D CB 1.611 42.411 40.800 -0.000 0.000 1.162 206 D HN 0.113 nan 8.370 nan 0.000 0.515 207 E N 2.799 123.035 120.200 0.061 0.000 2.130 207 E HA -0.228 4.108 4.350 -0.023 0.000 0.196 207 E C 0.615 177.277 176.600 0.104 0.000 0.998 207 E CA 1.141 57.589 56.400 0.080 0.000 0.806 207 E CB 0.254 29.984 29.700 0.050 0.000 0.738 207 E HN 0.373 nan 8.360 nan 0.000 0.459 208 N N -0.415 118.344 118.700 0.099 0.000 2.373 208 N HA -0.026 4.700 4.740 -0.023 0.000 0.181 208 N C -0.223 175.349 175.510 0.102 0.000 1.082 208 N CA 0.102 53.200 53.050 0.080 0.000 0.885 208 N CB -0.128 38.389 38.487 0.049 0.000 0.977 208 N HN 0.224 nan 8.380 nan 0.000 0.462 209 W N 2.899 124.168 121.300 -0.052 0.000 2.148 209 W HA 0.097 4.743 4.660 -0.024 0.000 0.347 209 W C -0.199 176.280 176.519 -0.067 0.000 1.288 209 W CA 0.289 57.590 57.345 -0.074 0.000 1.252 209 W CB 0.607 30.002 29.460 -0.109 0.000 1.156 209 W HN -0.308 nan 8.180 nan 0.000 0.580 210 K N 5.287 125.030 120.400 -1.095 0.000 2.469 210 K HA 0.363 4.669 4.320 -0.023 0.000 0.254 210 K C -2.512 172.981 176.600 -1.845 0.000 0.939 210 K CA -1.965 53.638 56.287 -1.140 0.000 0.812 210 K CB 1.280 33.456 32.500 -0.541 0.000 1.301 210 K HN 0.218 nan 8.250 nan 0.000 0.433 211 P HA -0.048 nan 4.420 nan 0.000 0.267 211 P C -0.305 176.533 177.300 -0.770 0.000 1.200 211 P CA 0.050 62.499 63.100 -1.085 0.000 0.772 211 P CB 0.383 31.485 31.700 -0.997 0.000 0.855 212 D N 1.518 121.585 120.400 -0.555 0.000 2.688 212 D HA -0.032 4.593 4.640 -0.023 0.000 0.228 212 D C 1.124 177.186 176.300 -0.398 0.000 1.116 212 D CA 0.243 54.017 54.000 -0.375 0.000 1.023 212 D CB -0.534 40.137 40.800 -0.214 0.000 1.100 212 D HN 0.336 nan 8.370 nan 0.000 0.487 213 E N 1.344 121.287 120.200 -0.429 0.000 2.204 213 E HA -0.188 4.148 4.350 -0.023 0.000 0.195 213 E C 1.793 178.320 176.600 -0.120 0.000 0.990 213 E CA 0.824 57.041 56.400 -0.304 0.000 0.821 213 E CB 0.134 29.747 29.700 -0.144 0.000 0.750 213 E HN 0.490 nan 8.360 nan 0.000 0.477 214 A N 0.100 122.852 122.820 -0.113 0.000 2.024 214 A HA -0.131 4.175 4.320 -0.023 0.000 0.220 214 A C 2.159 179.720 177.584 -0.038 0.000 1.164 214 A CA 1.606 53.610 52.037 -0.056 0.000 0.643 214 A CB -0.193 18.773 19.000 -0.057 0.000 0.806 214 A HN 0.206 nan 8.150 nan 0.000 0.451 215 S N -0.625 115.036 115.700 -0.065 0.000 2.575 215 S HA 0.458 4.914 4.470 -0.023 0.000 0.215 215 S C 0.927 175.531 174.600 0.005 0.000 0.966 215 S CA 0.179 58.362 58.200 -0.028 0.000 0.911 215 S CB -0.233 62.943 63.200 -0.041 0.000 0.780 215 S HN 0.742 nan 8.310 nan 0.000 0.514 216 A N 2.003 124.824 122.820 0.002 0.000 2.445 216 A HA 0.492 4.798 4.320 -0.023 0.000 0.242 216 A C 0.267 177.904 177.584 0.089 0.000 1.075 216 A CA -0.285 51.804 52.037 0.087 0.000 0.777 216 A CB 0.157 19.284 19.000 0.211 0.000 1.013 216 A HN 0.514 nan 8.150 nan 0.000 0.493 217 V N -0.218 119.744 119.914 0.080 0.000 2.735 217 V HA 0.809 4.915 4.120 -0.023 0.000 0.310 217 V C -2.800 173.266 176.094 -0.047 0.000 1.061 217 V CA -2.309 60.017 62.300 0.045 0.000 0.913 217 V CB 1.896 33.763 31.823 0.074 0.000 1.005 217 V HN 0.803 nan 8.190 nan 0.000 0.428 218 P HA 0.453 nan 4.420 nan 0.000 0.276 218 P C -0.916 176.262 177.300 -0.204 0.000 1.244 218 P CA -0.478 62.601 63.100 -0.035 0.000 0.801 218 P CB 1.379 33.113 31.700 0.056 0.000 1.006 219 M N 1.635 121.040 119.600 -0.324 0.000 2.236 219 M HA 0.229 4.695 4.480 -0.023 0.000 0.228 219 M C -1.080 175.086 176.300 -0.224 0.000 0.906 219 M CA -0.658 54.441 55.300 -0.334 0.000 0.761 219 M CB -0.064 32.172 32.600 -0.606 0.000 1.439 219 M HN 0.101 nan 8.290 nan 0.000 0.394 220 Q N 2.518 122.240 119.800 -0.130 0.000 2.327 220 Q HA 0.703 5.029 4.340 -0.023 0.000 0.254 220 Q C -0.837 175.144 176.000 -0.032 0.000 0.952 220 Q CA 0.588 56.343 55.803 -0.080 0.000 0.884 220 Q CB 0.893 29.588 28.738 -0.071 0.000 1.224 220 Q HN 0.692 nan 8.270 nan 0.000 0.422 221 M N 1.225 120.838 119.600 0.022 0.000 2.531 221 M HA 0.406 4.872 4.480 -0.023 0.000 0.286 221 M C -0.957 175.399 176.300 0.094 0.000 1.232 221 M CA -0.976 54.368 55.300 0.074 0.000 0.877 221 M CB 2.605 35.303 32.600 0.163 0.000 1.726 221 M HN 0.549 nan 8.290 nan 0.000 0.463 222 K N 1.113 121.568 120.400 0.092 0.000 2.118 222 K HA 0.797 5.103 4.320 -0.023 0.000 0.267 222 K C -0.228 176.456 176.600 0.141 0.000 0.991 222 K CA -0.747 55.599 56.287 0.099 0.000 0.916 222 K CB 1.307 33.854 32.500 0.078 0.000 1.041 222 K HN 0.716 nan 8.250 nan 0.000 0.455 223 A N 1.394 124.295 122.820 0.135 0.000 2.591 223 A HA 0.284 4.590 4.320 -0.023 0.000 0.244 223 A C 1.305 179.007 177.584 0.197 0.000 1.031 223 A CA 1.011 53.142 52.037 0.157 0.000 0.767 223 A CB -1.259 17.812 19.000 0.119 0.000 0.942 223 A HN 1.275 nan 8.150 nan 0.000 0.514 224 G N 1.432 110.402 108.800 0.282 0.000 2.213 224 G HA2 -0.190 3.756 3.960 -0.023 0.000 0.226 224 G HA3 -0.190 3.756 3.960 -0.023 0.000 0.226 224 G C 0.227 175.355 174.900 0.378 0.000 0.992 224 G CA 0.368 45.702 45.100 0.389 0.000 0.632 224 G HN 0.940 nan 8.290 nan 0.000 0.511 225 Q N -0.234 119.745 119.800 0.299 0.000 2.260 225 Q HA 0.660 4.986 4.340 -0.023 0.000 0.238 225 Q C -0.066 176.178 176.000 0.406 0.000 0.948 225 Q CA -0.303 55.642 55.803 0.236 0.000 0.895 225 Q CB 0.965 29.772 28.738 0.114 0.000 1.218 225 Q HN 0.675 nan 8.270 nan 0.000 0.470 226 F N -0.890 119.229 119.950 0.283 0.000 2.603 226 F HA 0.780 5.293 4.527 -0.024 0.000 0.317 226 F C -1.212 174.787 175.800 0.333 0.000 1.066 226 F CA -1.487 56.717 58.000 0.341 0.000 0.941 226 F CB 0.910 40.093 39.000 0.305 0.000 1.291 226 F HN 0.371 nan 8.300 nan 0.000 0.472 227 I N 2.457 123.373 120.570 0.577 0.000 2.569 227 I HA 0.609 4.765 4.170 -0.023 0.000 0.296 227 I C -1.290 175.204 176.117 0.629 0.000 1.028 227 I CA -1.222 60.368 61.300 0.483 0.000 1.082 227 I CB 1.813 40.071 38.000 0.431 0.000 1.264 227 I HN 0.631 nan 8.210 nan 0.000 0.429 228 I N 8.204 129.100 120.570 0.543 0.000 2.378 228 I HA 0.500 4.656 4.170 -0.023 0.000 0.291 228 I C -1.093 175.316 176.117 0.486 0.000 0.992 228 I CA -0.614 60.916 61.300 0.383 0.000 1.154 228 I CB 1.036 39.167 38.000 0.218 0.000 1.315 228 I HN 0.523 nan 8.210 nan 0.000 0.448 229 F N 2.559 122.607 119.950 0.164 0.000 2.668 229 F HA 0.554 5.067 4.527 -0.024 0.000 0.309 229 F C -1.517 174.346 175.800 0.105 0.000 1.117 229 F CA -1.337 56.738 58.000 0.125 0.000 0.951 229 F CB 0.711 39.576 39.000 -0.225 0.000 1.323 229 F HN 0.260 nan 8.300 nan 0.000 0.451 230 W N 2.047 123.494 121.300 0.245 0.000 2.238 230 W HA 0.358 5.005 4.660 -0.023 0.000 0.321 230 W C 1.629 178.227 176.519 0.131 0.000 1.293 230 W CA 0.267 57.703 57.345 0.151 0.000 1.204 230 W CB 1.699 31.230 29.460 0.118 0.000 1.167 230 W HN 0.808 nan 8.180 nan 0.000 0.553 231 S N -0.532 115.443 115.700 0.458 0.000 2.442 231 S HA -0.213 4.243 4.470 -0.023 0.000 0.236 231 S C 1.554 176.402 174.600 0.414 0.000 1.007 231 S CA 1.534 59.981 58.200 0.411 0.000 0.965 231 S CB -0.829 62.734 63.200 0.606 0.000 0.773 231 S HN 0.637 nan 8.310 nan 0.000 0.504 232 T N -0.241 114.534 114.554 0.369 0.000 3.085 232 T HA 0.225 4.561 4.350 -0.023 0.000 0.263 232 T C 0.566 175.400 174.700 0.222 0.000 1.127 232 T CA -0.184 62.048 62.100 0.219 0.000 1.103 232 T CB -0.631 68.259 68.868 0.036 0.000 0.921 232 T HN 0.333 nan 8.240 nan 0.000 0.510 233 L N 2.560 123.957 121.223 0.291 0.000 2.453 233 L HA 0.272 4.598 4.340 -0.023 0.000 0.272 233 L C 0.331 177.422 176.870 0.368 0.000 1.182 233 L CA -0.249 54.748 54.840 0.262 0.000 0.858 233 L CB 0.033 42.222 42.059 0.216 0.000 1.120 233 L HN 0.160 nan 8.230 nan 0.000 0.474 234 M N 6.612 126.402 119.600 0.317 0.000 2.356 234 M HA 0.131 4.597 4.480 -0.023 0.000 0.348 234 M C -0.195 176.445 176.300 0.566 0.000 1.595 234 M CA 0.577 56.117 55.300 0.401 0.000 1.095 234 M CB -0.960 31.805 32.600 0.275 0.000 1.963 234 M HN 0.728 nan 8.290 nan 0.000 0.459 235 H N 1.273 120.504 119.070 0.268 0.000 2.980 235 H HA 0.920 5.462 4.556 -0.024 0.000 0.367 235 H C -1.756 173.387 175.328 -0.309 0.000 1.206 235 H CA -1.004 55.088 56.048 0.073 0.000 1.126 235 H CB 1.280 31.027 29.762 -0.025 0.000 1.838 235 H HN 0.658 nan 8.280 nan 0.000 0.552 236 A N 0.888 123.301 122.820 -0.678 0.000 2.506 236 A HA 0.644 4.950 4.320 -0.023 0.000 0.305 236 A C -1.095 176.071 177.584 -0.698 0.000 1.166 236 A CA -0.139 51.372 52.037 -0.876 0.000 0.638 236 A CB 1.065 18.936 19.000 -1.881 0.000 1.336 236 A HN 1.303 nan 8.150 nan 0.000 0.493 237 S N -1.057 114.288 115.700 -0.592 0.000 2.595 237 S HA 0.767 5.223 4.470 -0.023 0.000 0.281 237 S C -0.949 173.397 174.600 -0.422 0.000 1.117 237 S CA -0.515 57.415 58.200 -0.450 0.000 0.873 237 S CB 0.700 63.771 63.200 -0.216 0.000 1.108 237 S HN 0.765 nan 8.310 nan 0.000 0.477 238 Y N 1.514 121.670 120.300 -0.241 0.000 2.385 238 Y HA 0.336 4.872 4.550 -0.024 0.000 0.346 238 Y C -1.921 173.925 175.900 -0.089 0.000 1.270 238 Y CA -1.183 56.825 58.100 -0.154 0.000 1.472 238 Y CB 0.109 38.491 38.460 -0.129 0.000 1.354 238 Y HN 0.496 nan 8.280 nan 0.000 0.611 239 P HA -0.032 nan 4.420 nan 0.000 0.272 239 P C -0.840 176.552 177.300 0.153 0.000 1.230 239 P CA 0.052 63.221 63.100 0.115 0.000 0.788 239 P CB 0.431 32.190 31.700 0.098 0.000 0.949 240 H N 1.452 120.561 119.070 0.065 0.000 2.705 240 H HA 0.138 4.679 4.556 -0.024 0.000 0.291 240 H C 1.012 176.372 175.328 0.053 0.000 1.085 240 H CA 0.081 56.166 56.048 0.061 0.000 1.357 240 H CB 0.527 30.334 29.762 0.076 0.000 1.419 240 H HN 0.323 nan 8.280 nan 0.000 0.462 241 S N 2.857 118.705 115.700 0.246 0.000 2.474 241 S HA -0.049 4.407 4.470 -0.023 0.000 0.235 241 S C 1.708 176.442 174.600 0.223 0.000 0.997 241 S CA 0.613 58.919 58.200 0.176 0.000 0.949 241 S CB -0.215 63.029 63.200 0.074 0.000 0.766 241 S HN 0.947 nan 8.310 nan 0.000 0.517 242 G N 0.660 109.718 108.800 0.431 0.000 2.162 242 G HA2 -0.330 3.616 3.960 -0.023 0.000 0.260 242 G HA3 -0.330 3.616 3.960 -0.023 0.000 0.260 242 G C 0.482 175.494 174.900 0.186 0.000 0.976 242 G CA 0.613 45.863 45.100 0.250 0.000 0.655 242 G HN 0.526 nan 8.290 nan 0.000 0.533 243 E N 0.505 120.799 120.200 0.156 0.000 2.085 243 E HA 0.064 4.400 4.350 -0.023 0.000 0.194 243 E C 1.788 178.449 176.600 0.102 0.000 0.994 243 E CA 1.159 57.613 56.400 0.090 0.000 0.801 243 E CB -0.047 29.678 29.700 0.043 0.000 0.743 243 E HN 0.515 nan 8.360 nan 0.000 0.453 244 S N -0.313 115.474 115.700 0.145 0.000 2.565 244 S HA 0.075 4.531 4.470 -0.023 0.000 0.274 244 S C 0.440 175.170 174.600 0.216 0.000 1.309 244 S CA -0.377 57.918 58.200 0.158 0.000 1.043 244 S CB 0.823 64.103 63.200 0.135 0.000 0.939 244 S HN 0.142 nan 8.310 nan 0.000 0.504 245 Q N 1.534 121.419 119.800 0.142 0.000 2.365 245 Q HA 0.142 4.468 4.340 -0.023 0.000 0.203 245 Q C -0.390 175.692 176.000 0.137 0.000 0.929 245 Q CA 0.256 56.129 55.803 0.116 0.000 0.948 245 Q CB 0.299 29.083 28.738 0.078 0.000 1.043 245 Q HN 0.578 nan 8.270 nan 0.000 0.505 246 E N 1.510 121.821 120.200 0.185 0.000 2.216 246 E HA 0.189 4.525 4.350 -0.023 0.000 0.279 246 E C -0.104 176.668 176.600 0.287 0.000 0.997 246 E CA -0.527 55.991 56.400 0.197 0.000 0.817 246 E CB 0.963 30.763 29.700 0.166 0.000 1.096 246 E HN 0.149 nan 8.360 nan 0.000 0.393 247 M N 1.150 120.890 119.600 0.234 0.000 2.240 247 M HA 0.280 4.746 4.480 -0.023 0.000 0.333 247 M C 0.317 176.739 176.300 0.204 0.000 1.110 247 M CA 0.055 55.476 55.300 0.202 0.000 1.173 247 M CB 0.803 33.466 32.600 0.105 0.000 1.458 247 M HN 0.104 nan 8.290 nan 0.000 0.458 248 R N 2.777 123.393 120.500 0.193 0.000 2.368 248 R HA 0.623 4.949 4.340 -0.023 0.000 0.302 248 R C -1.887 174.443 176.300 0.050 0.000 1.002 248 R CA -0.460 55.724 56.100 0.140 0.000 0.929 248 R CB 1.203 31.616 30.300 0.187 0.000 1.073 248 R HN 0.963 nan 8.270 nan 0.000 0.464 249 M N 2.985 122.561 119.600 -0.041 0.000 2.204 249 M HA 0.439 4.905 4.480 -0.023 0.000 0.293 249 M C -1.097 174.986 176.300 -0.362 0.000 0.994 249 M CA -0.378 54.816 55.300 -0.178 0.000 0.925 249 M CB 2.063 34.425 32.600 -0.398 0.000 1.577 249 M HN 0.632 nan 8.290 nan 0.000 0.439 250 G N 3.218 111.756 108.800 -0.436 0.000 2.400 250 G HA2 0.640 4.586 3.960 -0.023 0.000 0.333 250 G HA3 0.640 4.586 3.960 -0.023 0.000 0.333 250 G C -2.016 172.336 174.900 -0.914 0.000 1.143 250 G CA -0.419 43.954 45.100 -1.211 0.000 0.914 250 G HN 0.649 nan 8.290 nan 0.000 0.480 251 F N 2.407 121.519 119.950 -1.398 0.000 2.445 251 F HA 0.658 5.173 4.527 -0.021 0.000 0.348 251 F C 0.201 175.556 175.800 -0.742 0.000 1.125 251 F CA -1.140 56.113 58.000 -1.244 0.000 0.983 251 F CB 1.457 39.291 39.000 -1.943 0.000 1.198 251 F HN 0.637 nan 8.300 nan 0.000 0.436 252 A N 4.219 126.494 122.820 -0.907 0.000 2.289 252 A HA 0.626 4.932 4.320 -0.023 0.000 0.298 252 A C -0.531 176.517 177.584 -0.893 0.000 1.208 252 A CA -0.202 51.520 52.037 -0.525 0.000 0.845 252 A CB 0.106 19.113 19.000 0.011 0.000 1.125 252 A HN 0.821 nan 8.150 nan 0.000 0.517 253 S N 2.935 118.283 115.700 -0.587 0.000 2.473 253 S HA 0.731 5.187 4.470 -0.023 0.000 0.307 253 S C -0.479 173.753 174.600 -0.613 0.000 1.094 253 S CA -0.923 56.868 58.200 -0.682 0.000 1.070 253 S CB 1.404 64.315 63.200 -0.482 0.000 1.019 253 S HN 0.690 nan 8.310 nan 0.000 0.480 254 R N 1.631 121.594 120.500 -0.896 0.000 2.437 254 R HA 0.506 4.832 4.340 -0.023 0.000 0.310 254 R C -1.578 174.292 176.300 -0.716 0.000 0.955 254 R CA -0.568 55.135 56.100 -0.662 0.000 0.851 254 R CB 1.299 31.124 30.300 -0.791 0.000 1.161 254 R HN 0.690 nan 8.270 nan 0.000 0.446 255 Y N 1.095 121.336 120.300 -0.098 0.000 2.446 255 Y HA 0.520 5.056 4.550 -0.024 0.000 0.345 255 Y C 0.188 176.107 175.900 0.032 0.000 0.984 255 Y CA -1.018 57.054 58.100 -0.047 0.000 1.058 255 Y CB 2.180 40.538 38.460 -0.169 0.000 1.220 255 Y HN 0.299 nan 8.280 nan 0.000 0.455 256 V N -0.384 119.588 119.914 0.097 0.000 3.078 256 V HA 0.762 4.868 4.120 -0.023 0.000 0.311 256 V C -3.101 172.793 176.094 -0.333 0.000 1.138 256 V CA -3.383 58.831 62.300 -0.142 0.000 1.007 256 V CB 2.161 33.764 31.823 -0.365 0.000 1.045 256 V HN 0.440 nan 8.190 nan 0.000 0.432 257 P HA 0.181 nan 4.420 nan 0.000 0.269 257 P C 0.986 177.773 177.300 -0.856 0.000 1.209 257 P CA 0.376 63.011 63.100 -0.776 0.000 0.776 257 P CB 0.733 31.630 31.700 -1.339 0.000 0.876 258 S N 1.646 117.023 115.700 -0.537 0.000 2.469 258 S HA -0.189 4.267 4.470 -0.023 0.000 0.238 258 S C 1.518 175.924 174.600 -0.323 0.000 0.998 258 S CA 0.887 58.874 58.200 -0.355 0.000 0.957 258 S CB -1.449 61.630 63.200 -0.201 0.000 0.764 258 S HN 0.571 nan 8.310 nan 0.000 0.514 259 F N 1.514 121.355 119.950 -0.181 0.000 2.502 259 F HA 0.362 4.876 4.527 -0.023 0.000 0.298 259 F C 0.609 176.306 175.800 -0.172 0.000 1.111 259 F CA -0.577 57.345 58.000 -0.129 0.000 1.445 259 F CB -0.860 38.096 39.000 -0.072 0.000 1.081 259 F HN -0.086 nan 8.300 nan 0.000 0.558 260 V N 3.021 122.653 119.914 -0.470 0.000 2.655 260 V HA -0.068 4.038 4.120 -0.023 0.000 0.300 260 V C 0.385 176.329 176.094 -0.251 0.000 1.044 260 V CA -0.450 61.587 62.300 -0.438 0.000 1.095 260 V CB -0.088 31.190 31.823 -0.908 0.000 0.952 260 V HN 0.271 nan 8.190 nan 0.000 0.485 261 H N 3.547 122.537 119.070 -0.133 0.000 2.819 261 H HA 0.233 4.775 4.556 -0.024 0.000 0.303 261 H C -0.353 174.855 175.328 -0.200 0.000 1.058 261 H CA -0.236 55.736 56.048 -0.126 0.000 1.471 261 H CB 1.176 30.798 29.762 -0.234 0.000 1.480 261 H HN 0.369 nan 8.280 nan 0.000 0.517 262 V N 5.808 125.693 119.914 -0.048 0.000 2.370 262 V HA 0.015 4.121 4.120 -0.023 0.000 0.279 262 V C -0.120 175.960 176.094 -0.022 0.000 1.029 262 V CA -0.543 61.628 62.300 -0.216 0.000 0.870 262 V CB -0.007 31.741 31.823 -0.124 0.000 0.984 262 V HN 0.911 nan 8.190 nan 0.000 0.451 263 Y N 4.354 124.626 120.300 -0.046 0.000 3.037 263 Y HA -0.164 4.372 4.550 -0.024 0.000 0.204 263 Y C -1.635 174.282 175.900 0.028 0.000 1.275 263 Y CA -0.590 57.506 58.100 -0.007 0.000 1.066 263 Y CB -1.421 37.030 38.460 -0.015 0.000 1.305 263 Y HN 0.528 nan 8.280 nan 0.000 0.499 264 P HA -0.040 nan 4.420 nan 0.000 0.265 264 P C 0.358 177.703 177.300 0.074 0.000 1.193 264 P CA 0.574 63.715 63.100 0.067 0.000 0.765 264 P CB 0.813 32.486 31.700 -0.046 0.000 0.823 265 D N -0.300 120.139 120.400 0.066 0.000 2.837 265 D HA -0.119 4.507 4.640 -0.023 0.000 0.230 265 D C -0.734 175.611 176.300 0.075 0.000 1.152 265 D CA 1.286 55.320 54.000 0.056 0.000 0.736 265 D CB -1.641 39.175 40.800 0.027 0.000 1.084 265 D HN 0.341 nan 8.370 nan 0.000 0.429 266 S N -0.282 115.474 115.700 0.093 0.000 2.575 266 S HA 0.462 4.918 4.470 -0.023 0.000 0.278 266 S C 0.233 174.857 174.600 0.041 0.000 1.139 266 S CA -0.853 57.393 58.200 0.077 0.000 0.954 266 S CB 2.201 65.455 63.200 0.089 0.000 1.054 266 S HN 0.163 nan 8.310 nan 0.000 0.483 267 D N -0.370 120.056 120.400 0.043 0.000 2.500 267 D HA 0.223 4.849 4.640 -0.023 0.000 0.217 267 D C -0.151 175.985 176.300 -0.273 0.000 1.159 267 D CA 0.201 54.163 54.000 -0.064 0.000 0.828 267 D CB 0.085 40.872 40.800 -0.022 0.000 1.039 267 D HN 0.500 nan 8.370 nan 0.000 0.512 268 H N -0.520 118.500 119.070 -0.084 0.000 2.980 268 H HA 0.661 5.203 4.556 -0.023 0.000 0.367 268 H C -0.815 174.432 175.328 -0.135 0.000 1.206 268 H CA -1.087 54.897 56.048 -0.106 0.000 1.126 268 H CB 2.110 31.839 29.762 -0.054 0.000 1.838 268 H HN 0.063 nan 8.280 nan 0.000 0.552 269 I N -1.649 118.904 120.570 -0.028 0.000 2.689 269 I HA 0.637 4.792 4.170 -0.023 0.000 0.299 269 I C -1.144 174.987 176.117 0.023 0.000 1.059 269 I CA -0.775 60.526 61.300 0.001 0.000 1.055 269 I CB 2.769 40.770 38.000 0.003 0.000 1.243 269 I HN 0.470 nan 8.210 nan 0.000 0.425 270 E N 5.291 125.524 120.200 0.054 0.000 2.216 270 E HA 0.530 4.866 4.350 -0.023 0.000 0.260 270 E C -1.523 175.116 176.600 0.065 0.000 0.880 270 E CA -0.648 55.773 56.400 0.035 0.000 0.765 270 E CB 1.932 31.643 29.700 0.019 0.000 1.174 270 E HN 0.798 nan 8.360 nan 0.000 0.417 271 E N 1.202 121.438 120.200 0.060 0.000 2.403 271 E HA 0.165 4.501 4.350 -0.023 0.000 0.280 271 E C -0.945 175.683 176.600 0.047 0.000 1.101 271 E CA -1.076 55.378 56.400 0.090 0.000 0.856 271 E CB 0.366 30.209 29.700 0.237 0.000 1.303 271 E HN 0.464 nan 8.360 nan 0.000 0.441 272 Y N 0.274 120.522 120.300 -0.086 0.000 3.491 272 Y HA -0.218 4.318 4.550 -0.023 0.000 0.215 272 Y C 1.309 176.672 175.900 -0.895 0.000 1.219 272 Y CA 1.732 59.557 58.100 -0.459 0.000 1.485 272 Y CB -1.921 36.497 38.460 -0.070 0.000 1.450 272 Y HN 1.289 nan 8.280 nan 0.000 0.603 273 G N -1.666 106.497 108.800 -1.061 0.000 2.155 273 G HA2 -0.019 3.927 3.960 -0.023 0.000 0.257 273 G HA3 -0.019 3.927 3.960 -0.023 0.000 0.257 273 G C 0.512 175.296 174.900 -0.194 0.000 0.983 273 G CA 0.266 45.007 45.100 -0.598 0.000 0.676 273 G HN 1.443 nan 8.290 nan 0.000 0.528 274 G N -1.400 107.307 108.800 -0.156 0.000 2.798 274 G HA2 0.812 4.758 3.960 -0.023 0.000 0.286 274 G HA3 0.812 4.758 3.960 -0.023 0.000 0.286 274 G C -0.901 173.959 174.900 -0.067 0.000 1.389 274 G CA -0.297 44.751 45.100 -0.087 0.000 0.894 274 G HN 0.707 nan 8.290 nan 0.000 0.488 275 R N -0.420 120.049 120.500 -0.052 0.000 2.522 275 R HA 0.551 4.877 4.340 -0.023 0.000 0.283 275 R C -1.220 175.058 176.300 -0.036 0.000 1.074 275 R CA -0.648 55.432 56.100 -0.033 0.000 0.925 275 R CB 1.455 31.747 30.300 -0.013 0.000 1.205 275 R HN 0.714 nan 8.270 nan 0.000 0.436 276 I N -0.173 120.350 120.570 -0.078 0.000 2.785 276 I HA 0.538 4.694 4.170 -0.023 0.000 0.302 276 I C -0.405 175.661 176.117 -0.084 0.000 1.069 276 I CA -0.873 60.346 61.300 -0.135 0.000 1.045 276 I CB 2.265 39.978 38.000 -0.478 0.000 1.236 276 I HN 0.446 nan 8.210 nan 0.000 0.429 277 S N 3.813 119.484 115.700 -0.048 0.000 2.537 277 S HA 0.485 4.941 4.470 -0.023 0.000 0.275 277 S C 0.499 175.042 174.600 -0.094 0.000 1.272 277 S CA -0.706 57.359 58.200 -0.224 0.000 1.050 277 S CB 0.772 63.897 63.200 -0.124 0.000 0.961 277 S HN 0.691 nan 8.310 nan 0.000 0.496 278 L N 4.236 125.346 121.223 -0.187 0.000 2.627 278 L HA 0.202 4.528 4.340 -0.023 0.000 0.232 278 L C 2.219 179.150 176.870 0.103 0.000 1.150 278 L CA 0.127 54.971 54.840 0.007 0.000 0.917 278 L CB -0.386 41.584 42.059 -0.149 0.000 1.104 278 L HN 0.816 nan 8.230 nan 0.000 0.445 279 E N 1.067 121.288 120.200 0.036 0.000 2.085 279 E HA -0.216 4.120 4.350 -0.023 0.000 0.194 279 E C 1.243 177.891 176.600 0.080 0.000 0.994 279 E CA 1.198 57.623 56.400 0.042 0.000 0.801 279 E CB 0.356 30.066 29.700 0.017 0.000 0.743 279 E HN 0.208 nan 8.360 nan 0.000 0.453 280 K N -0.069 120.390 120.400 0.099 0.000 2.372 280 K HA 0.035 4.341 4.320 -0.023 0.000 0.200 280 K C -0.414 176.217 176.600 0.051 0.000 1.022 280 K CA -0.237 56.081 56.287 0.050 0.000 1.125 280 K CB -0.096 32.404 32.500 -0.001 0.000 0.855 280 K HN 0.211 nan 8.250 nan 0.000 0.524 281 Y N 0.782 121.124 120.300 0.070 0.000 2.346 281 Y HA 0.382 4.918 4.550 -0.024 0.000 0.330 281 Y C 0.464 176.429 175.900 0.109 0.000 1.178 281 Y CA 0.163 58.333 58.100 0.116 0.000 1.331 281 Y CB 0.865 39.467 38.460 0.238 0.000 1.253 281 Y HN 0.119 nan 8.280 nan 0.000 0.529 282 G N 3.013 111.171 108.800 -1.069 0.000 2.704 282 G HA2 0.598 4.544 3.960 -0.023 0.000 0.293 282 G HA3 0.598 4.544 3.960 -0.023 0.000 0.293 282 G C -1.720 172.563 174.900 -1.029 0.000 1.421 282 G CA -0.622 43.942 45.100 -0.893 0.000 0.870 282 G HN 0.926 nan 8.290 nan 0.000 0.492 283 A N -0.320 122.243 122.820 -0.428 0.000 2.386 283 A HA 0.641 4.947 4.320 -0.023 0.000 0.248 283 A C -0.002 177.444 177.584 -0.231 0.000 1.082 283 A CA -0.229 51.710 52.037 -0.163 0.000 0.789 283 A CB 0.794 19.819 19.000 0.041 0.000 1.025 283 A HN 1.201 nan 8.150 nan 0.000 0.490 284 V N 2.140 121.894 119.914 -0.267 0.000 2.384 284 V HA 0.268 4.374 4.120 -0.023 0.000 0.287 284 V C 0.224 176.194 176.094 -0.207 0.000 1.020 284 V CA -0.406 61.685 62.300 -0.349 0.000 0.850 284 V CB 1.222 32.642 31.823 -0.671 0.000 0.987 284 V HN 0.974 nan 8.190 nan 0.000 0.436 285 Q N 3.195 122.908 119.800 -0.144 0.000 2.369 285 Q HA 0.219 4.545 4.340 -0.023 0.000 0.247 285 Q C 0.693 176.646 176.000 -0.079 0.000 1.083 285 Q CA -0.228 55.517 55.803 -0.096 0.000 0.905 285 Q CB 1.149 29.842 28.738 -0.075 0.000 1.305 285 Q HN 0.848 nan 8.270 nan 0.000 0.465 286 V N 1.982 121.856 119.914 -0.066 0.000 3.354 286 V HA 0.307 4.413 4.120 -0.023 0.000 0.258 286 V C 0.519 176.575 176.094 -0.063 0.000 1.159 286 V CA 0.398 62.668 62.300 -0.049 0.000 1.125 286 V CB -0.103 31.720 31.823 0.001 0.000 0.774 286 V HN 0.561 nan 8.190 nan 0.000 0.464 287 I N 0.992 121.521 120.570 -0.069 0.000 2.569 287 I HA 0.775 4.931 4.170 -0.023 0.000 0.290 287 I C 0.519 176.598 176.117 -0.064 0.000 1.088 287 I CA 0.043 61.297 61.300 -0.076 0.000 1.047 287 I CB 1.543 39.482 38.000 -0.102 0.000 1.237 287 I HN 0.406 nan 8.210 nan 0.000 0.421 288 G N 4.807 113.575 108.800 -0.052 0.000 2.741 288 G HA2 -0.180 3.766 3.960 -0.023 0.000 0.222 288 G HA3 -0.180 3.766 3.960 -0.023 0.000 0.222 288 G C -0.433 174.443 174.900 -0.040 0.000 1.364 288 G CA 0.244 45.318 45.100 -0.043 0.000 0.866 288 G HN 0.971 nan 8.290 nan 0.000 0.555 289 D N -1.579 118.800 120.400 -0.035 0.000 2.594 289 D HA 0.530 5.156 4.640 -0.023 0.000 0.256 289 D C 0.509 176.787 176.300 -0.037 0.000 1.393 289 D CA 1.230 55.210 54.000 -0.033 0.000 0.797 289 D CB -0.067 40.719 40.800 -0.023 0.000 1.110 289 D HN 1.258 nan 8.370 nan 0.000 0.495 290 E N -0.127 120.047 120.200 -0.043 0.000 2.199 290 E HA 0.690 5.025 4.350 -0.023 0.000 0.265 290 E C -0.774 175.782 176.600 -0.073 0.000 0.882 290 E CA -0.783 55.588 56.400 -0.050 0.000 0.759 290 E CB 1.794 31.474 29.700 -0.034 0.000 1.148 290 E HN 0.102 nan 8.360 nan 0.000 0.412 291 T N 3.648 118.143 114.554 -0.098 0.000 2.993 291 T HA 0.640 4.976 4.350 -0.023 0.000 0.312 291 T C -2.478 172.094 174.700 -0.214 0.000 1.115 291 T CA -0.913 61.096 62.100 -0.150 0.000 1.027 291 T CB 1.711 70.494 68.868 -0.141 0.000 1.116 291 T HN 0.472 nan 8.240 nan 0.000 0.464 292 P HA 0.358 nan 4.420 nan 0.000 0.269 292 P C 1.058 178.059 177.300 -0.499 0.000 1.215 292 P CA -0.086 62.693 63.100 -0.534 0.000 0.780 292 P CB 0.412 31.460 31.700 -1.087 0.000 0.898 293 E N 1.008 121.015 120.200 -0.322 0.000 2.265 293 E HA -0.227 4.109 4.350 -0.023 0.000 0.196 293 E C 1.498 178.060 176.600 -0.062 0.000 0.996 293 E CA 1.636 57.953 56.400 -0.137 0.000 0.832 293 E CB -1.634 28.041 29.700 -0.042 0.000 0.756 293 E HN 0.763 nan 8.360 nan 0.000 0.491 294 Y N 0.006 120.324 120.300 0.031 0.000 2.574 294 Y HA 0.195 4.730 4.550 -0.024 0.000 0.294 294 Y C 0.452 176.388 175.900 0.061 0.000 1.142 294 Y CA -0.170 57.968 58.100 0.064 0.000 1.314 294 Y CB -0.332 38.198 38.460 0.117 0.000 0.991 294 Y HN 0.004 nan 8.280 nan 0.000 0.555 295 N N 1.841 120.587 118.700 0.076 0.000 2.425 295 N HA 0.338 5.064 4.740 -0.023 0.000 0.268 295 N C -0.211 175.338 175.510 0.064 0.000 0.991 295 N CA -0.084 53.030 53.050 0.107 0.000 0.931 295 N CB 1.059 39.559 38.487 0.022 0.000 1.130 295 N HN 0.458 nan 8.380 nan 0.000 0.493 296 R N 2.450 123.024 120.500 0.124 0.000 2.370 296 R HA 0.395 4.721 4.340 -0.023 0.000 0.309 296 R C 0.006 176.323 176.300 0.028 0.000 1.059 296 R CA -0.035 56.118 56.100 0.087 0.000 0.981 296 R CB -0.584 29.800 30.300 0.141 0.000 0.972 296 R HN 0.598 nan 8.270 nan 0.000 0.437 297 L N 2.151 123.368 121.223 -0.011 0.000 2.330 297 L HA 0.772 5.098 4.340 -0.023 0.000 0.271 297 L C 0.219 177.063 176.870 -0.042 0.000 1.013 297 L CA -1.463 53.346 54.840 -0.052 0.000 0.816 297 L CB 2.126 44.159 42.059 -0.043 0.000 1.287 297 L HN 0.621 nan 8.230 nan 0.000 0.435 298 V N -2.103 117.772 119.914 -0.065 0.000 2.667 298 V HA 0.560 4.666 4.120 -0.023 0.000 0.308 298 V C 0.546 176.722 176.094 0.137 0.000 1.048 298 V CA -0.136 62.190 62.300 0.043 0.000 0.928 298 V CB 1.349 33.213 31.823 0.067 0.000 1.004 298 V HN 0.919 nan 8.190 nan 0.000 0.444 299 T N -1.032 113.660 114.554 0.231 0.000 2.990 299 T HA 0.356 4.692 4.350 -0.023 0.000 0.250 299 T C 0.358 175.082 174.700 0.040 0.000 1.041 299 T CA 0.485 62.715 62.100 0.217 0.000 1.010 299 T CB -0.315 68.670 68.868 0.196 0.000 1.003 299 T HN 0.836 nan 8.240 nan 0.000 0.499 300 H N 1.196 120.328 119.070 0.103 0.000 2.928 300 H HA 0.584 5.125 4.556 -0.024 0.000 0.371 300 H C 0.144 175.296 175.328 -0.293 0.000 1.186 300 H CA -0.458 55.453 56.048 -0.229 0.000 1.134 300 H CB 1.593 31.274 29.762 -0.134 0.000 1.824 300 H HN 0.211 nan 8.280 nan 0.000 0.554 301 T N -2.019 112.272 114.554 -0.438 0.000 2.701 301 T HA 0.004 4.340 4.350 -0.023 0.000 0.303 301 T C 1.463 176.116 174.700 -0.079 0.000 1.030 301 T CA 0.124 62.080 62.100 -0.240 0.000 1.010 301 T CB 0.443 69.149 68.868 -0.270 0.000 1.007 301 T HN 0.793 nan 8.240 nan 0.000 0.532 302 T N -1.846 112.671 114.554 -0.061 0.000 3.098 302 T HA 0.017 4.353 4.350 -0.023 0.000 0.266 302 T C 1.339 176.011 174.700 -0.047 0.000 1.145 302 T CA 0.419 62.491 62.100 -0.046 0.000 1.092 302 T CB -0.310 68.528 68.868 -0.050 0.000 0.908 302 T HN 0.695 nan 8.240 nan 0.000 0.526 303 R N 0.408 120.874 120.500 -0.057 0.000 2.586 303 R HA 0.413 4.739 4.340 -0.023 0.000 0.336 303 R C 1.437 177.706 176.300 -0.051 0.000 1.060 303 R CA 0.135 56.205 56.100 -0.050 0.000 1.079 303 R CB 0.304 30.577 30.300 -0.046 0.000 1.317 303 R HN 0.461 nan 8.270 nan 0.000 0.568 304 G N 1.952 110.722 108.800 -0.049 0.000 2.168 304 G HA2 -0.345 3.601 3.960 -0.023 0.000 0.257 304 G HA3 -0.345 3.601 3.960 -0.023 0.000 0.257 304 G C 0.014 174.938 174.900 0.040 0.000 0.997 304 G CA 0.437 45.518 45.100 -0.032 0.000 0.708 304 G HN 0.210 nan 8.290 nan 0.000 0.520 305 K N 0.822 121.196 120.400 -0.045 0.000 2.258 305 K HA 0.488 4.794 4.320 -0.023 0.000 0.284 305 K C 0.709 177.152 176.600 -0.262 0.000 1.051 305 K CA -0.661 55.565 56.287 -0.102 0.000 0.923 305 K CB 0.584 32.993 32.500 -0.152 0.000 1.046 305 K HN 0.248 nan 8.250 nan 0.000 0.474 306 K N 4.012 124.273 120.400 -0.232 0.000 2.382 306 K HA 0.062 4.368 4.320 -0.023 0.000 0.275 306 K C -0.777 175.551 176.600 -0.453 0.000 1.009 306 K CA -0.131 55.808 56.287 -0.580 0.000 0.970 306 K CB 0.305 32.577 32.500 -0.379 0.000 0.934 306 K HN 0.491 nan 8.250 nan 0.000 0.479 307 F N 4.738 124.534 119.950 -0.257 0.000 2.512 307 F HA 0.036 4.550 4.527 -0.023 0.000 0.350 307 F C 0.461 176.189 175.800 -0.120 0.000 1.212 307 F CA 0.410 58.327 58.000 -0.138 0.000 1.099 307 F CB 0.022 38.957 39.000 -0.108 0.000 1.238 307 F HN 0.506 nan 8.300 nan 0.000 0.600 308 E N 1.399 121.622 120.200 0.040 0.000 2.390 308 E HA 0.715 5.051 4.350 -0.023 0.000 0.280 308 E C -1.611 174.996 176.600 0.011 0.000 0.992 308 E CA -1.489 54.920 56.400 0.015 0.000 0.790 308 E CB 1.394 31.084 29.700 -0.015 0.000 1.248 308 E HN 0.339 nan 8.360 nan 0.000 0.447 309 A N 1.615 124.437 122.820 0.004 0.000 2.440 309 A HA 0.490 4.796 4.320 -0.023 0.000 0.251 309 A C 0.544 178.143 177.584 0.025 0.000 1.089 309 A CA -0.083 51.958 52.037 0.008 0.000 0.779 309 A CB 0.242 19.235 19.000 -0.011 0.000 1.022 309 A HN 0.812 nan 8.150 nan 0.000 0.492 310 V N 0.000 119.944 119.914 0.049 0.000 2.409 310 V HA 0.000 4.106 4.120 -0.023 0.000 0.244 310 V CA 0.000 62.335 62.300 0.058 0.000 1.235 310 V CB 0.000 31.858 31.823 0.059 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556