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 1nu9_1_F DATA FIRST_RESID 1 DATA SEQUENCE IVTKDYSKES RVNENSKYGT LISDWYLKGR LTSLESQFIN ALGILETYHY DATA SEQUENCE GEKEYKDAKD KLMTRILGED QYLLERKKVQ YEEYKKLYKK YKEENPTSKV DATA SEQUENCE KMKTFDQYTI EDLTMREYNE LTESLKSAVK DFEKDVEIIE NQHHDLKPFT DATA SEQUENCE DEMEEKATAR VDDLANKAYS VYFAFVRDTQ HKTEALELKA KVDLVLGDED DATA SEQUENCE KPHRISNERI EKEMIKDLES IIEDFFIETG LNKPDNITSY DSSKHHYKNH DATA SEQUENCE SEGFEALVKE TREAVTNAND SWKTKTVKKY G 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.137 176.117 0.033 0.000 1.063 1 I CA 0.000 61.312 61.300 0.021 0.000 1.566 1 I CB 0.000 38.011 38.000 0.019 0.000 1.214 2 V N 5.680 125.614 119.914 0.033 0.000 2.383 2 V HA 0.528 4.649 4.120 0.002 0.000 0.275 2 V C 1.043 177.161 176.094 0.040 0.000 1.036 2 V CA 0.287 62.618 62.300 0.052 0.000 0.889 2 V CB 1.266 33.117 31.823 0.046 0.000 0.985 2 V HN 0.976 nan 8.190 nan 0.000 0.459 3 T N 1.048 115.630 114.554 0.047 0.000 2.992 3 T HA 0.308 4.659 4.350 0.002 0.000 0.255 3 T C 0.482 175.170 174.700 -0.020 0.000 0.938 3 T CA -0.248 61.860 62.100 0.013 0.000 0.895 3 T CB 0.316 69.189 68.868 0.009 0.000 1.221 3 T HN 0.447 nan 8.240 nan 0.000 0.512 4 K N 1.381 121.761 120.400 -0.034 0.000 2.139 4 K HA 0.584 4.905 4.320 0.002 0.000 0.243 4 K C -1.402 175.038 176.600 -0.266 0.000 0.983 4 K CA -0.819 55.344 56.287 -0.208 0.000 0.890 4 K CB 1.204 33.457 32.500 -0.412 0.000 1.090 4 K HN 0.022 nan 8.250 nan 0.000 0.445 5 D N 0.813 121.003 120.400 -0.350 0.000 2.303 5 D HA 0.153 4.794 4.640 0.002 0.000 0.236 5 D C -0.781 175.296 176.300 -0.372 0.000 1.068 5 D CA -0.273 53.593 54.000 -0.224 0.000 0.830 5 D CB 0.567 41.296 40.800 -0.119 0.000 1.109 5 D HN 0.422 nan 8.370 nan 0.000 0.496 6 Y N 1.248 121.559 120.300 0.017 0.000 2.555 6 Y HA 0.053 4.604 4.550 0.002 0.000 0.259 6 Y C 2.283 178.208 175.900 0.040 0.000 1.179 6 Y CA -0.085 58.032 58.100 0.028 0.000 1.230 6 Y CB 0.357 38.834 38.460 0.028 0.000 1.146 6 Y HN 0.402 nan 8.280 nan 0.000 0.526 7 S N -0.382 115.386 115.700 0.113 0.000 2.442 7 S HA -0.127 4.344 4.470 0.002 0.000 0.236 7 S C 1.323 175.980 174.600 0.095 0.000 1.007 7 S CA 1.024 59.282 58.200 0.096 0.000 0.965 7 S CB -0.067 63.166 63.200 0.054 0.000 0.773 7 S HN 0.143 nan 8.310 nan 0.000 0.504 8 K N 0.417 120.861 120.400 0.074 0.000 2.514 8 K HA 0.380 4.701 4.320 0.002 0.000 0.207 8 K C 0.338 176.985 176.600 0.078 0.000 1.035 8 K CA 0.084 56.412 56.287 0.068 0.000 1.113 8 K CB 0.653 33.175 32.500 0.037 0.000 0.846 8 K HN 0.295 nan 8.250 nan 0.000 0.491 9 E N 0.376 120.644 120.200 0.114 0.000 2.481 9 E HA 0.062 4.413 4.350 0.002 0.000 0.198 9 E C 0.094 176.758 176.600 0.106 0.000 1.027 9 E CA -0.020 56.452 56.400 0.120 0.000 0.900 9 E CB 0.534 30.351 29.700 0.194 0.000 0.993 9 E HN 0.037 nan 8.360 nan 0.000 0.482 10 S N 0.036 115.804 115.700 0.112 0.000 2.580 10 S HA 0.166 4.637 4.470 0.002 0.000 0.274 10 S C 0.765 175.366 174.600 0.003 0.000 1.329 10 S CA -0.498 57.744 58.200 0.069 0.000 1.036 10 S CB 0.571 63.842 63.200 0.118 0.000 0.919 10 S HN 0.026 nan 8.310 nan 0.000 0.515 11 R N 2.505 122.973 120.500 -0.053 0.000 2.359 11 R HA 0.226 4.567 4.340 0.002 0.000 0.231 11 R C -0.214 176.014 176.300 -0.119 0.000 0.913 11 R CA -0.012 56.049 56.100 -0.064 0.000 1.075 11 R CB -0.911 29.352 30.300 -0.062 0.000 1.087 11 R HN 0.432 nan 8.270 nan 0.000 0.515 12 V N 2.945 122.726 119.914 -0.221 0.000 2.614 12 V HA 0.041 4.162 4.120 0.002 0.000 0.291 12 V C 0.664 176.669 176.094 -0.148 0.000 1.049 12 V CA -0.571 61.541 62.300 -0.313 0.000 1.038 12 V CB 0.814 32.139 31.823 -0.830 0.000 0.980 12 V HN 0.183 nan 8.190 nan 0.000 0.481 13 N N 3.405 122.056 118.700 -0.083 0.000 2.497 13 N HA 0.006 4.747 4.740 0.002 0.000 0.268 13 N C 1.268 176.812 175.510 0.056 0.000 1.171 13 N CA -0.011 53.038 53.050 -0.000 0.000 0.948 13 N CB 1.291 39.785 38.487 0.012 0.000 1.069 13 N HN 0.910 nan 8.380 nan 0.000 0.460 14 E N 2.943 123.203 120.200 0.100 0.000 2.284 14 E HA -0.254 4.097 4.350 0.002 0.000 0.200 14 E C 0.187 176.927 176.600 0.233 0.000 1.008 14 E CA 1.863 58.363 56.400 0.167 0.000 0.829 14 E CB -0.151 29.641 29.700 0.152 0.000 0.744 14 E HN 0.601 nan 8.360 nan 0.000 0.491 15 N N -0.710 118.115 118.700 0.208 0.000 2.299 15 N HA 0.109 4.850 4.740 0.002 0.000 0.187 15 N C 0.992 176.642 175.510 0.233 0.000 1.099 15 N CA 0.473 53.715 53.050 0.320 0.000 0.867 15 N CB 0.407 39.021 38.487 0.211 0.000 0.974 15 N HN 0.029 nan 8.380 nan 0.000 0.477 16 S N 1.432 117.205 115.700 0.122 0.000 2.387 16 S HA -0.193 4.278 4.470 0.002 0.000 0.230 16 S C 1.878 176.508 174.600 0.049 0.000 1.035 16 S CA 1.137 59.381 58.200 0.074 0.000 1.014 16 S CB -0.187 63.029 63.200 0.027 0.000 0.836 16 S HN 0.491 nan 8.310 nan 0.000 0.466 17 K N 0.776 121.163 120.400 -0.021 0.000 2.442 17 K HA -0.083 4.238 4.320 0.002 0.000 0.198 17 K C 0.635 177.059 176.600 -0.294 0.000 1.042 17 K CA 1.133 57.324 56.287 -0.159 0.000 0.958 17 K CB -0.402 31.945 32.500 -0.255 0.000 0.766 17 K HN 0.463 nan 8.250 nan 0.000 0.474 18 Y N 1.494 121.839 120.300 0.075 0.000 2.466 18 Y HA 0.203 4.754 4.550 0.002 0.000 0.272 18 Y C 1.761 177.690 175.900 0.048 0.000 1.169 18 Y CA -0.151 57.983 58.100 0.057 0.000 1.285 18 Y CB 0.169 38.659 38.460 0.049 0.000 1.078 18 Y HN 0.138 nan 8.280 nan 0.000 0.523 19 G N 0.024 108.901 108.800 0.128 0.000 2.529 19 G HA2 0.108 4.069 3.960 0.002 0.000 0.277 19 G HA3 0.108 4.069 3.960 0.002 0.000 0.277 19 G C -0.176 174.766 174.900 0.070 0.000 1.383 19 G CA -0.518 44.638 45.100 0.093 0.000 1.050 19 G HN 0.050 nan 8.290 nan 0.000 0.526 20 T N 1.138 115.722 114.554 0.051 0.000 2.834 20 T HA 0.269 4.620 4.350 0.002 0.000 0.298 20 T C 0.615 175.330 174.700 0.026 0.000 0.966 20 T CA 0.004 62.126 62.100 0.036 0.000 1.141 20 T CB 0.328 69.210 68.868 0.022 0.000 0.905 20 T HN 0.232 nan 8.240 nan 0.000 0.535 21 L N 3.932 125.170 121.223 0.025 0.000 2.426 21 L HA 0.325 4.666 4.340 0.002 0.000 0.271 21 L C 0.745 177.612 176.870 -0.004 0.000 1.169 21 L CA -0.535 54.314 54.840 0.016 0.000 0.836 21 L CB 0.162 42.234 42.059 0.022 0.000 1.112 21 L HN 0.521 nan 8.230 nan 0.000 0.465 22 I N 1.551 122.114 120.570 -0.012 0.000 2.634 22 I HA -0.006 4.165 4.170 0.002 0.000 0.284 22 I C 0.769 176.839 176.117 -0.078 0.000 1.124 22 I CA 0.105 61.380 61.300 -0.042 0.000 1.417 22 I CB 0.875 38.873 38.000 -0.003 0.000 1.396 22 I HN 0.637 nan 8.210 nan 0.000 0.571 23 S N 3.880 119.489 115.700 -0.151 0.000 2.549 23 S HA -0.080 4.390 4.470 0.002 0.000 0.286 23 S C 0.909 175.385 174.600 -0.205 0.000 1.314 23 S CA -0.405 57.701 58.200 -0.157 0.000 1.062 23 S CB 0.799 63.866 63.200 -0.221 0.000 0.865 23 S HN 0.734 nan 8.310 nan 0.000 0.498 24 D N 2.509 122.874 120.400 -0.058 0.000 2.133 24 D HA -0.178 4.463 4.640 0.002 0.000 0.192 24 D C 1.911 178.199 176.300 -0.020 0.000 1.001 24 D CA 1.940 55.923 54.000 -0.028 0.000 0.844 24 D CB -0.058 40.765 40.800 0.038 0.000 0.944 24 D HN 0.864 nan 8.370 nan 0.000 0.447 25 W N -0.210 121.111 121.300 0.034 0.000 2.364 25 W HA -0.214 4.447 4.660 0.001 0.000 0.281 25 W C 1.517 178.068 176.519 0.053 0.000 1.219 25 W CA 0.474 57.838 57.345 0.031 0.000 1.220 25 W CB -1.267 28.216 29.460 0.039 0.000 1.127 25 W HN 0.145 nan 8.180 nan 0.000 0.556 26 Y N 1.558 121.284 120.300 -0.958 0.000 2.476 26 Y HA 0.003 4.554 4.550 0.002 0.000 0.283 26 Y C 2.536 178.162 175.900 -0.458 0.000 1.109 26 Y CA 1.168 58.688 58.100 -0.967 0.000 1.246 26 Y CB -0.718 36.828 38.460 -1.523 0.000 1.068 26 Y HN -0.116 nan 8.280 nan 0.000 0.552 27 L N 1.057 122.079 121.223 -0.334 0.000 2.012 27 L HA -0.235 4.106 4.340 0.002 0.000 0.210 27 L C 2.026 178.747 176.870 -0.248 0.000 1.073 27 L CA 1.945 56.634 54.840 -0.252 0.000 0.748 27 L CB -0.741 41.231 42.059 -0.144 0.000 0.891 27 L HN -0.025 nan 8.230 nan 0.000 0.431 28 K N 0.218 120.507 120.400 -0.185 0.000 2.059 28 K HA -0.131 4.190 4.320 0.002 0.000 0.212 28 K C 2.089 178.588 176.600 -0.168 0.000 1.050 28 K CA 1.571 57.776 56.287 -0.137 0.000 0.927 28 K CB -1.560 30.896 32.500 -0.072 0.000 0.714 28 K HN 0.567 nan 8.250 nan 0.000 0.447 29 G N 1.256 109.906 108.800 -0.251 0.000 2.448 29 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 29 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 29 G C 1.564 176.275 174.900 -0.315 0.000 1.135 29 G CA 0.161 45.102 45.100 -0.265 0.000 0.784 29 G HN 0.147 nan 8.290 nan 0.000 0.543 30 R N 0.208 120.446 120.500 -0.437 0.000 2.115 30 R HA 0.207 4.548 4.340 0.002 0.000 0.226 30 R C 2.526 178.795 176.300 -0.053 0.000 1.100 30 R CA 0.271 56.138 56.100 -0.389 0.000 0.980 30 R CB -1.039 28.940 30.300 -0.535 0.000 0.875 30 R HN 0.391 nan 8.270 nan 0.000 0.445 31 L N -0.086 121.097 121.223 -0.066 0.000 2.056 31 L HA -0.102 4.239 4.340 0.002 0.000 0.207 31 L C 2.065 178.948 176.870 0.022 0.000 1.078 31 L CA 1.474 56.319 54.840 0.007 0.000 0.749 31 L CB -0.739 41.293 42.059 -0.045 0.000 0.901 31 L HN 0.143 nan 8.230 nan 0.000 0.433 32 T N -1.155 113.386 114.554 -0.023 0.000 2.746 32 T HA -0.216 4.135 4.350 0.002 0.000 0.267 32 T C 2.152 176.870 174.700 0.029 0.000 1.039 32 T CA 1.774 63.870 62.100 -0.007 0.000 1.142 32 T CB -0.166 68.682 68.868 -0.033 0.000 0.866 32 T HN 0.305 nan 8.240 nan 0.000 0.444 33 S N 0.486 116.208 115.700 0.037 0.000 2.382 33 S HA 0.005 4.476 4.470 0.002 0.000 0.228 33 S C 1.989 176.660 174.600 0.119 0.000 1.027 33 S CA 0.789 59.041 58.200 0.086 0.000 0.991 33 S CB -0.416 62.863 63.200 0.132 0.000 0.823 33 S HN 0.436 nan 8.310 nan 0.000 0.469 34 L N 0.902 122.224 121.223 0.165 0.000 2.109 34 L HA 0.011 4.352 4.340 0.002 0.000 0.207 34 L C 2.753 179.777 176.870 0.257 0.000 1.086 34 L CA 1.562 56.490 54.840 0.147 0.000 0.760 34 L CB -0.492 41.704 42.059 0.227 0.000 0.910 34 L HN 0.422 nan 8.230 nan 0.000 0.437 35 E N -0.131 120.202 120.200 0.221 0.000 2.085 35 E HA -0.220 4.131 4.350 0.002 0.000 0.194 35 E C 2.213 178.915 176.600 0.170 0.000 0.994 35 E CA 1.578 58.103 56.400 0.209 0.000 0.801 35 E CB 0.128 29.875 29.700 0.079 0.000 0.743 35 E HN 0.358 nan 8.360 nan 0.000 0.453 36 S N 0.451 116.206 115.700 0.092 0.000 2.383 36 S HA -0.170 4.301 4.470 0.002 0.000 0.227 36 S C 1.861 176.473 174.600 0.021 0.000 1.026 36 S CA 1.071 59.301 58.200 0.049 0.000 0.981 36 S CB -0.156 63.060 63.200 0.027 0.000 0.818 36 S HN 0.332 nan 8.310 nan 0.000 0.472 37 Q N -0.181 119.602 119.800 -0.029 0.000 2.124 37 Q HA -0.072 4.269 4.340 0.002 0.000 0.202 37 Q C 1.743 177.636 176.000 -0.180 0.000 0.977 37 Q CA 1.349 57.062 55.803 -0.149 0.000 0.850 37 Q CB -0.330 28.236 28.738 -0.286 0.000 0.901 37 Q HN 0.522 nan 8.270 nan 0.000 0.429 38 F N 0.531 120.453 119.950 -0.045 0.000 2.146 38 F HA -0.180 4.348 4.527 0.002 0.000 0.298 38 F C 2.124 177.894 175.800 -0.051 0.000 1.096 38 F CA 0.924 58.891 58.000 -0.054 0.000 1.275 38 F CB -0.143 38.826 39.000 -0.051 0.000 1.008 38 F HN 0.009 nan 8.300 nan 0.000 0.480 39 I N 0.067 120.725 120.570 0.147 0.000 2.226 39 I HA -0.344 3.827 4.170 0.002 0.000 0.245 39 I C 2.217 178.354 176.117 0.032 0.000 1.100 39 I CA 1.709 63.053 61.300 0.072 0.000 1.374 39 I CB -0.511 37.521 38.000 0.054 0.000 1.057 39 I HN 0.174 nan 8.210 nan 0.000 0.413 40 N N 1.044 119.751 118.700 0.011 0.000 2.120 40 N HA -0.165 4.576 4.740 0.002 0.000 0.188 40 N C 1.793 177.288 175.510 -0.026 0.000 1.024 40 N CA 1.652 54.698 53.050 -0.007 0.000 0.852 40 N CB -0.071 38.403 38.487 -0.021 0.000 1.003 40 N HN 0.322 nan 8.380 nan 0.000 0.424 41 A N 0.347 123.136 122.820 -0.052 0.000 1.898 41 A HA -0.013 4.308 4.320 0.002 0.000 0.216 41 A C 2.275 179.805 177.584 -0.090 0.000 1.181 41 A CA 0.938 52.922 52.037 -0.089 0.000 0.620 41 A CB -0.784 18.141 19.000 -0.125 0.000 0.819 41 A HN 0.367 nan 8.150 nan 0.000 0.442 42 L N -0.653 120.547 121.223 -0.038 0.000 2.093 42 L HA -0.103 4.238 4.340 0.002 0.000 0.208 42 L C 2.787 179.637 176.870 -0.033 0.000 1.085 42 L CA 0.937 55.752 54.840 -0.041 0.000 0.755 42 L CB -0.630 41.428 42.059 -0.002 0.000 0.904 42 L HN 0.498 nan 8.230 nan 0.000 0.435 43 G N 0.224 109.019 108.800 -0.008 0.000 2.418 43 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 43 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 43 G C 1.579 176.500 174.900 0.035 0.000 1.158 43 G CA 0.620 45.731 45.100 0.018 0.000 0.771 43 G HN 0.287 nan 8.290 nan 0.000 0.545 44 I N 0.166 120.745 120.570 0.015 0.000 2.286 44 I HA -0.100 4.071 4.170 0.002 0.000 0.248 44 I C 2.575 178.724 176.117 0.053 0.000 1.115 44 I CA 0.252 61.596 61.300 0.073 0.000 1.392 44 I CB -0.194 37.828 38.000 0.037 0.000 1.065 44 I HN 0.110 nan 8.210 nan 0.000 0.418 45 L N 1.027 122.162 121.223 -0.147 0.000 2.012 45 L HA -0.210 4.131 4.340 0.002 0.000 0.210 45 L C 2.346 179.215 176.870 -0.002 0.000 1.073 45 L CA 2.031 56.724 54.840 -0.245 0.000 0.748 45 L CB -1.181 40.723 42.059 -0.259 0.000 0.891 45 L HN 0.236 nan 8.230 nan 0.000 0.431 46 E N -0.269 119.948 120.200 0.028 0.000 2.478 46 E HA -0.036 4.315 4.350 0.002 0.000 0.198 46 E C 0.370 177.036 176.600 0.110 0.000 1.046 46 E CA 0.113 56.551 56.400 0.064 0.000 0.870 46 E CB -0.517 29.211 29.700 0.047 0.000 0.818 46 E HN 0.460 nan 8.360 nan 0.000 0.527 47 T N 1.840 116.492 114.554 0.164 0.000 2.849 47 T HA -0.148 4.203 4.350 0.002 0.000 0.289 47 T C 0.906 175.636 174.700 0.049 0.000 1.010 47 T CA 0.234 62.404 62.100 0.117 0.000 1.161 47 T CB 0.124 69.043 68.868 0.084 0.000 0.989 47 T HN 0.185 nan 8.240 nan 0.000 0.523 48 Y N 3.468 123.741 120.300 -0.044 0.000 2.139 48 Y HA -0.333 4.218 4.550 0.002 0.000 0.282 48 Y C 2.452 178.266 175.900 -0.143 0.000 1.179 48 Y CA 2.427 60.468 58.100 -0.098 0.000 1.161 48 Y CB -0.468 37.942 38.460 -0.083 0.000 0.970 48 Y HN 0.948 nan 8.280 nan 0.000 0.511 49 H N -1.402 117.538 119.070 -0.216 0.000 2.390 49 H HA -0.266 4.291 4.556 0.002 0.000 0.298 49 H C 1.269 176.255 175.328 -0.570 0.000 1.106 49 H CA 2.369 58.172 56.048 -0.408 0.000 1.297 49 H CB -0.496 28.909 29.762 -0.594 0.000 1.375 49 H HN 0.567 nan 8.280 nan 0.000 0.509 50 Y N -1.267 118.898 120.300 -0.225 0.000 2.471 50 Y HA 0.151 4.702 4.550 0.002 0.000 0.286 50 Y C 2.245 178.026 175.900 -0.197 0.000 1.188 50 Y CA -0.217 57.562 58.100 -0.535 0.000 1.286 50 Y CB 0.508 38.764 38.460 -0.339 0.000 1.072 50 Y HN 0.277 nan 8.280 nan 0.000 0.517 51 G N -0.100 108.612 108.800 -0.148 0.000 3.061 51 G HA2 -0.052 3.909 3.960 0.002 0.000 0.208 51 G HA3 -0.052 3.909 3.960 0.002 0.000 0.208 51 G C 0.144 174.992 174.900 -0.087 0.000 1.175 51 G CA 0.016 45.020 45.100 -0.159 0.000 0.812 51 G HN 0.136 nan 8.290 nan 0.000 0.523 52 E N -0.166 120.084 120.200 0.085 0.000 2.319 52 E HA 0.401 4.752 4.350 0.002 0.000 0.268 52 E C 1.325 177.983 176.600 0.097 0.000 1.050 52 E CA -0.458 55.994 56.400 0.088 0.000 0.878 52 E CB 1.005 30.800 29.700 0.159 0.000 1.066 52 E HN 0.019 nan 8.360 nan 0.000 0.406 53 K N 1.514 121.898 120.400 -0.026 0.000 2.097 53 K HA -0.173 4.148 4.320 0.002 0.000 0.206 53 K C 1.144 177.691 176.600 -0.089 0.000 1.049 53 K CA 1.348 57.609 56.287 -0.044 0.000 0.933 53 K CB 0.080 32.536 32.500 -0.073 0.000 0.717 53 K HN 0.386 nan 8.250 nan 0.000 0.442 54 E N -0.267 119.792 120.200 -0.235 0.000 2.401 54 E HA -0.144 4.207 4.350 0.002 0.000 0.199 54 E C 0.657 177.058 176.600 -0.332 0.000 1.023 54 E CA 0.962 57.143 56.400 -0.365 0.000 0.859 54 E CB -0.065 29.239 29.700 -0.660 0.000 0.780 54 E HN 0.435 nan 8.360 nan 0.000 0.523 55 Y N -0.570 119.725 120.300 -0.009 0.000 2.457 55 Y HA 0.169 4.720 4.550 0.002 0.000 0.263 55 Y C 1.908 177.847 175.900 0.065 0.000 1.164 55 Y CA -0.201 57.922 58.100 0.039 0.000 1.274 55 Y CB 0.272 38.803 38.460 0.120 0.000 1.097 55 Y HN -0.104 nan 8.280 nan 0.000 0.523 56 K N 0.963 121.448 120.400 0.141 0.000 2.015 56 K HA -0.247 4.074 4.320 0.002 0.000 0.216 56 K C 1.225 177.888 176.600 0.104 0.000 1.052 56 K CA 2.486 58.836 56.287 0.105 0.000 0.937 56 K CB -0.082 32.448 32.500 0.049 0.000 0.719 56 K HN 0.171 nan 8.250 nan 0.000 0.446 57 D N -0.006 120.441 120.400 0.078 0.000 2.084 57 D HA -0.145 4.496 4.640 0.002 0.000 0.194 57 D C 1.867 178.235 176.300 0.114 0.000 0.990 57 D CA 1.540 55.585 54.000 0.074 0.000 0.826 57 D CB -0.527 40.300 40.800 0.044 0.000 0.971 57 D HN 0.402 nan 8.370 nan 0.000 0.453 58 A N 1.104 124.010 122.820 0.144 0.000 1.917 58 A HA -0.262 4.059 4.320 0.002 0.000 0.219 58 A C 2.046 179.850 177.584 0.366 0.000 1.182 58 A CA 1.753 53.925 52.037 0.226 0.000 0.633 58 A CB -0.434 18.653 19.000 0.145 0.000 0.819 58 A HN 0.169 nan 8.150 nan 0.000 0.448 59 K N -0.891 119.702 120.400 0.322 0.000 2.103 59 K HA -0.096 4.225 4.320 0.002 0.000 0.204 59 K C 1.468 178.097 176.600 0.049 0.000 1.052 59 K CA 1.193 57.572 56.287 0.154 0.000 0.945 59 K CB -0.226 32.358 32.500 0.141 0.000 0.722 59 K HN 0.380 nan 8.250 nan 0.000 0.443 60 D N 1.083 121.532 120.400 0.081 0.000 2.117 60 D HA -0.168 4.473 4.640 0.002 0.000 0.197 60 D C 1.784 178.124 176.300 0.067 0.000 0.987 60 D CA 1.132 55.171 54.000 0.066 0.000 0.829 60 D CB -0.005 40.836 40.800 0.069 0.000 0.961 60 D HN 0.162 nan 8.370 nan 0.000 0.460 61 K N 0.415 120.861 120.400 0.077 0.000 2.026 61 K HA -0.159 4.162 4.320 0.002 0.000 0.208 61 K C 2.126 178.755 176.600 0.048 0.000 1.048 61 K CA 0.811 57.142 56.287 0.074 0.000 0.929 61 K CB -0.233 32.320 32.500 0.089 0.000 0.713 61 K HN 0.045 nan 8.250 nan 0.000 0.439 62 L N 1.169 122.402 121.223 0.016 0.000 2.056 62 L HA -0.103 4.237 4.340 0.002 0.000 0.207 62 L C 2.389 179.203 176.870 -0.094 0.000 1.078 62 L CA 1.624 56.414 54.840 -0.082 0.000 0.749 62 L CB -0.567 41.302 42.059 -0.317 0.000 0.901 62 L HN 0.312 nan 8.230 nan 0.000 0.433 63 M N -0.873 118.678 119.600 -0.082 0.000 2.117 63 M HA -0.165 4.316 4.480 0.002 0.000 0.262 63 M C 2.079 178.346 176.300 -0.055 0.000 1.065 63 M CA 2.283 57.537 55.300 -0.077 0.000 1.114 63 M CB -0.857 31.713 32.600 -0.051 0.000 1.361 63 M HN 0.278 nan 8.290 nan 0.000 0.408 64 T N 0.570 115.154 114.554 0.050 0.000 2.746 64 T HA -0.101 4.250 4.350 0.002 0.000 0.267 64 T C 1.955 176.720 174.700 0.109 0.000 1.039 64 T CA 1.156 63.364 62.100 0.180 0.000 1.142 64 T CB -0.178 68.823 68.868 0.221 0.000 0.866 64 T HN 0.303 nan 8.240 nan 0.000 0.444 65 R N 0.696 121.228 120.500 0.053 0.000 2.066 65 R HA 0.105 4.446 4.340 0.002 0.000 0.232 65 R C 2.446 178.762 176.300 0.028 0.000 1.131 65 R CA 1.001 57.123 56.100 0.036 0.000 0.955 65 R CB -0.930 29.373 30.300 0.005 0.000 0.851 65 R HN 0.450 nan 8.270 nan 0.000 0.432 66 I N 0.850 121.419 120.570 -0.001 0.000 2.179 66 I HA -0.266 3.905 4.170 0.002 0.000 0.242 66 I C 2.275 178.439 176.117 0.077 0.000 1.088 66 I CA 1.189 62.523 61.300 0.057 0.000 1.357 66 I CB -0.278 37.734 38.000 0.019 0.000 1.051 66 I HN 0.061 nan 8.210 nan 0.000 0.409 67 L N 0.297 121.444 121.223 -0.125 0.000 2.201 67 L HA -0.082 4.259 4.340 0.002 0.000 0.212 67 L C 2.628 179.425 176.870 -0.122 0.000 1.105 67 L CA 1.153 55.807 54.840 -0.310 0.000 0.775 67 L CB -1.030 40.455 42.059 -0.957 0.000 0.913 67 L HN 0.321 nan 8.230 nan 0.000 0.440 68 G N -0.228 108.591 108.800 0.031 0.000 2.421 68 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 68 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 68 G C 1.448 176.452 174.900 0.173 0.000 1.171 68 G CA 0.343 45.539 45.100 0.160 0.000 0.775 68 G HN 0.262 nan 8.290 nan 0.000 0.543 69 E N 0.728 121.045 120.200 0.196 0.000 2.208 69 E HA -0.069 4.282 4.350 0.002 0.000 0.193 69 E C 1.995 178.814 176.600 0.366 0.000 0.988 69 E CA 0.586 57.161 56.400 0.291 0.000 0.828 69 E CB -0.283 29.564 29.700 0.244 0.000 0.763 69 E HN 0.528 nan 8.360 nan 0.000 0.478 70 D N 0.729 121.245 120.400 0.193 0.000 2.117 70 D HA -0.188 4.453 4.640 0.002 0.000 0.198 70 D C 1.867 178.128 176.300 -0.065 0.000 0.982 70 D CA 0.983 54.853 54.000 -0.216 0.000 0.828 70 D CB 0.358 40.919 40.800 -0.398 0.000 0.967 70 D HN 0.019 nan 8.370 nan 0.000 0.464 71 Q N -0.266 119.549 119.800 0.026 0.000 2.124 71 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 71 Q C 1.991 178.038 176.000 0.080 0.000 0.977 71 Q CA 1.299 57.137 55.803 0.059 0.000 0.850 71 Q CB -0.870 27.944 28.738 0.126 0.000 0.901 71 Q HN 0.469 nan 8.270 nan 0.000 0.429 72 Y N -0.442 119.889 120.300 0.051 0.000 2.097 72 Y HA -0.254 4.297 4.550 0.002 0.000 0.282 72 Y C 1.538 177.465 175.900 0.044 0.000 1.152 72 Y CA 1.640 59.772 58.100 0.055 0.000 1.136 72 Y CB -0.307 38.192 38.460 0.066 0.000 0.975 72 Y HN 0.198 nan 8.280 nan 0.000 0.498 73 L N -0.370 120.900 121.223 0.079 0.000 2.093 73 L HA -0.174 4.167 4.340 0.002 0.000 0.208 73 L C 2.397 179.229 176.870 -0.063 0.000 1.085 73 L CA 1.389 56.227 54.840 -0.003 0.000 0.755 73 L CB -1.717 40.382 42.059 0.068 0.000 0.904 73 L HN 0.434 nan 8.230 nan 0.000 0.435 74 L N -0.238 120.959 121.223 -0.043 0.000 2.046 74 L HA -0.192 4.149 4.340 0.002 0.000 0.208 74 L C 2.387 179.275 176.870 0.031 0.000 1.077 74 L CA 1.661 56.508 54.840 0.012 0.000 0.747 74 L CB -0.490 41.577 42.059 0.013 0.000 0.896 74 L HN 0.321 nan 8.230 nan 0.000 0.432 75 E N -1.051 119.122 120.200 -0.046 0.000 2.106 75 E HA -0.172 4.179 4.350 0.002 0.000 0.192 75 E C 2.213 178.766 176.600 -0.078 0.000 0.984 75 E CA 0.756 57.121 56.400 -0.059 0.000 0.806 75 E CB -0.079 29.561 29.700 -0.100 0.000 0.750 75 E HN 0.408 nan 8.360 nan 0.000 0.458 76 R N 0.999 121.390 120.500 -0.181 0.000 2.081 76 R HA -0.117 4.224 4.340 0.002 0.000 0.235 76 R C 2.254 178.569 176.300 0.025 0.000 1.131 76 R CA 0.970 56.986 56.100 -0.140 0.000 0.960 76 R CB -0.373 29.790 30.300 -0.228 0.000 0.856 76 R HN 0.111 nan 8.270 nan 0.000 0.436 77 K N 1.492 121.935 120.400 0.071 0.000 2.032 77 K HA -0.164 4.157 4.320 0.002 0.000 0.209 77 K C 1.963 178.774 176.600 0.351 0.000 1.048 77 K CA 1.554 57.960 56.287 0.200 0.000 0.927 77 K CB 0.064 32.630 32.500 0.110 0.000 0.712 77 K HN 0.039 nan 8.250 nan 0.000 0.441 78 K N 0.145 120.745 120.400 0.334 0.000 2.032 78 K HA -0.125 4.196 4.320 0.002 0.000 0.209 78 K C 2.061 178.773 176.600 0.187 0.000 1.048 78 K CA 1.591 58.055 56.287 0.296 0.000 0.927 78 K CB -0.125 32.427 32.500 0.086 0.000 0.712 78 K HN -0.004 nan 8.250 nan 0.000 0.441 79 V N 1.794 121.774 119.914 0.110 0.000 2.295 79 V HA -0.275 3.846 4.120 0.002 0.000 0.246 79 V C 2.224 178.376 176.094 0.096 0.000 1.049 79 V CA 1.757 64.100 62.300 0.071 0.000 1.024 79 V CB -0.490 31.351 31.823 0.029 0.000 0.648 79 V HN 0.365 nan 8.190 nan 0.000 0.447 80 Q N -1.456 118.428 119.800 0.140 0.000 2.170 80 Q HA -0.229 4.112 4.340 0.002 0.000 0.203 80 Q C 2.173 178.227 176.000 0.091 0.000 0.976 80 Q CA 1.896 57.805 55.803 0.176 0.000 0.858 80 Q CB -0.275 28.633 28.738 0.284 0.000 0.907 80 Q HN 0.764 nan 8.270 nan 0.000 0.433 81 Y N 1.828 122.042 120.300 -0.144 0.000 2.242 81 Y HA -0.187 4.364 4.550 0.002 0.000 0.291 81 Y C 2.011 177.849 175.900 -0.103 0.000 1.137 81 Y CA 1.236 59.072 58.100 -0.441 0.000 1.181 81 Y CB 0.162 38.519 38.460 -0.172 0.000 0.989 81 Y HN 0.020 nan 8.280 nan 0.000 0.527 82 E N 0.208 120.373 120.200 -0.058 0.000 2.077 82 E HA -0.189 4.162 4.350 0.002 0.000 0.193 82 E C 2.044 178.572 176.600 -0.121 0.000 0.989 82 E CA 1.281 57.612 56.400 -0.115 0.000 0.800 82 E CB -0.137 29.549 29.700 -0.024 0.000 0.746 82 E HN 0.506 nan 8.360 nan 0.000 0.452 83 E N 0.235 120.410 120.200 -0.041 0.000 2.077 83 E HA -0.167 4.184 4.350 0.002 0.000 0.193 83 E C 1.974 178.561 176.600 -0.022 0.000 0.989 83 E CA 0.657 57.053 56.400 -0.007 0.000 0.800 83 E CB -0.577 29.155 29.700 0.054 0.000 0.746 83 E HN 0.382 nan 8.360 nan 0.000 0.452 84 Y N 1.905 122.110 120.300 -0.158 0.000 2.165 84 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 84 Y C 1.961 177.763 175.900 -0.163 0.000 1.155 84 Y CA 1.946 59.960 58.100 -0.142 0.000 1.164 84 Y CB -0.067 38.246 38.460 -0.245 0.000 0.978 84 Y HN -0.078 nan 8.280 nan 0.000 0.513 85 K N 0.405 120.452 120.400 -0.588 0.000 2.057 85 K HA -0.151 4.170 4.320 0.002 0.000 0.207 85 K C 2.054 178.490 176.600 -0.274 0.000 1.049 85 K CA 1.933 57.887 56.287 -0.555 0.000 0.931 85 K CB -0.138 32.083 32.500 -0.465 0.000 0.714 85 K HN 0.290 nan 8.250 nan 0.000 0.440 86 K N 0.530 120.817 120.400 -0.188 0.000 2.057 86 K HA -0.152 4.169 4.320 0.002 0.000 0.207 86 K C 2.063 178.615 176.600 -0.080 0.000 1.049 86 K CA 1.050 57.279 56.287 -0.097 0.000 0.931 86 K CB -0.188 32.275 32.500 -0.062 0.000 0.714 86 K HN 0.022 nan 8.250 nan 0.000 0.440 87 L N 0.369 121.534 121.223 -0.096 0.000 2.056 87 L HA -0.170 4.171 4.340 0.002 0.000 0.207 87 L C 2.210 179.051 176.870 -0.048 0.000 1.078 87 L CA 1.535 56.348 54.840 -0.046 0.000 0.749 87 L CB -0.605 41.454 42.059 0.000 0.000 0.901 87 L HN 0.157 nan 8.230 nan 0.000 0.433 88 Y N 0.406 120.522 120.300 -0.307 0.000 2.224 88 Y HA -0.293 4.258 4.550 0.002 0.000 0.289 88 Y C 2.651 178.523 175.900 -0.045 0.000 1.146 88 Y CA 2.364 60.321 58.100 -0.238 0.000 1.182 88 Y CB -0.132 38.020 38.460 -0.513 0.000 0.983 88 Y HN 0.266 nan 8.280 nan 0.000 0.524 89 K N 0.513 120.887 120.400 -0.043 0.000 2.057 89 K HA -0.218 4.103 4.320 0.002 0.000 0.206 89 K C 2.333 178.867 176.600 -0.110 0.000 1.050 89 K CA 1.623 57.866 56.287 -0.074 0.000 0.935 89 K CB -0.208 32.282 32.500 -0.016 0.000 0.715 89 K HN 0.279 nan 8.250 nan 0.000 0.439 90 K N -0.270 120.090 120.400 -0.067 0.000 2.026 90 K HA -0.230 4.091 4.320 0.002 0.000 0.208 90 K C 2.154 178.714 176.600 -0.067 0.000 1.048 90 K CA 1.633 57.889 56.287 -0.051 0.000 0.929 90 K CB -0.363 32.127 32.500 -0.017 0.000 0.713 90 K HN 0.221 nan 8.250 nan 0.000 0.439 91 Y N 1.568 121.754 120.300 -0.189 0.000 2.241 91 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 91 Y C 1.651 177.399 175.900 -0.253 0.000 1.166 91 Y CA 1.652 59.631 58.100 -0.203 0.000 1.203 91 Y CB 0.122 38.447 38.460 -0.225 0.000 0.977 91 Y HN -0.023 nan 8.280 nan 0.000 0.529 92 K N 0.696 120.867 120.400 -0.382 0.000 2.103 92 K HA -0.112 4.209 4.320 0.002 0.000 0.204 92 K C 1.872 178.296 176.600 -0.294 0.000 1.052 92 K CA 1.646 57.686 56.287 -0.412 0.000 0.945 92 K CB -0.343 31.949 32.500 -0.347 0.000 0.722 92 K HN 0.579 nan 8.250 nan 0.000 0.443 93 E N 0.565 120.638 120.200 -0.212 0.000 2.204 93 E HA -0.159 4.192 4.350 0.002 0.000 0.194 93 E C 1.599 178.100 176.600 -0.165 0.000 0.989 93 E CA 0.935 57.246 56.400 -0.149 0.000 0.824 93 E CB 0.046 29.684 29.700 -0.102 0.000 0.756 93 E HN 0.373 nan 8.360 nan 0.000 0.477 94 E N 0.221 120.289 120.200 -0.220 0.000 2.318 94 E HA -0.001 4.350 4.350 0.002 0.000 0.193 94 E C -0.217 176.226 176.600 -0.262 0.000 0.998 94 E CA 0.339 56.617 56.400 -0.205 0.000 0.859 94 E CB 0.343 29.940 29.700 -0.172 0.000 0.812 94 E HN 0.106 nan 8.360 nan 0.000 0.492 95 N N -0.016 118.442 118.700 -0.403 0.000 2.733 95 N HA 0.129 4.870 4.740 0.002 0.000 0.271 95 N C -2.388 172.948 175.510 -0.291 0.000 1.720 95 N CA -0.961 51.866 53.050 -0.373 0.000 0.803 95 N CB 1.314 39.454 38.487 -0.578 0.000 1.208 95 N HN -0.095 nan 8.380 nan 0.000 0.498 96 P HA -0.173 nan 4.420 nan 0.000 0.218 96 P C 1.271 178.519 177.300 -0.087 0.000 1.146 96 P CA 1.355 64.378 63.100 -0.127 0.000 0.813 96 P CB 0.153 31.798 31.700 -0.092 0.000 0.778 97 T N -5.123 109.384 114.554 -0.079 0.000 3.194 97 T HA 0.095 4.446 4.350 0.002 0.000 0.251 97 T C 0.830 175.514 174.700 -0.026 0.000 1.132 97 T CA -0.254 61.821 62.100 -0.041 0.000 1.028 97 T CB -0.754 68.095 68.868 -0.031 0.000 0.976 97 T HN -0.080 nan 8.240 nan 0.000 0.535 98 S N 0.595 116.265 115.700 -0.050 0.000 2.548 98 S HA 0.289 4.760 4.470 0.002 0.000 0.277 98 S C 0.849 175.489 174.600 0.067 0.000 1.315 98 S CA -0.618 57.591 58.200 0.014 0.000 1.050 98 S CB 0.630 63.823 63.200 -0.013 0.000 0.918 98 S HN 0.497 nan 8.310 nan 0.000 0.497 99 K N 2.698 123.159 120.400 0.101 0.000 2.358 99 K HA 0.187 4.508 4.320 0.002 0.000 0.200 99 K C -0.283 176.411 176.600 0.157 0.000 1.030 99 K CA -0.079 56.273 56.287 0.109 0.000 1.097 99 K CB 0.551 33.098 32.500 0.079 0.000 0.862 99 K HN 0.456 nan 8.250 nan 0.000 0.534 100 V N 3.398 123.440 119.914 0.213 0.000 2.599 100 V HA -0.053 4.068 4.120 0.002 0.000 0.300 100 V C 0.493 176.790 176.094 0.338 0.000 1.034 100 V CA 0.217 62.669 62.300 0.253 0.000 1.115 100 V CB 0.189 32.185 31.823 0.287 0.000 0.934 100 V HN 0.105 nan 8.190 nan 0.000 0.485 101 K N 4.599 125.138 120.400 0.231 0.000 2.130 101 K HA 0.440 4.761 4.320 0.002 0.000 0.268 101 K C -0.210 176.391 176.600 0.002 0.000 0.983 101 K CA -0.710 55.671 56.287 0.156 0.000 0.893 101 K CB 1.558 34.109 32.500 0.085 0.000 1.066 101 K HN 0.726 nan 8.250 nan 0.000 0.450 102 M N 2.665 122.025 119.600 -0.400 0.000 2.217 102 M HA 0.036 4.517 4.480 0.002 0.000 0.352 102 M C -0.083 176.165 176.300 -0.086 0.000 1.376 102 M CA 0.313 55.185 55.300 -0.713 0.000 1.107 102 M CB 0.376 32.261 32.600 -1.192 0.000 1.723 102 M HN 0.302 nan 8.290 nan 0.000 0.461 103 K N 2.680 123.187 120.400 0.177 0.000 2.380 103 K HA 0.125 4.446 4.320 0.002 0.000 0.267 103 K C 0.260 177.036 176.600 0.293 0.000 0.990 103 K CA 0.057 56.460 56.287 0.193 0.000 0.946 103 K CB 0.430 33.017 32.500 0.146 0.000 0.937 103 K HN 0.729 nan 8.250 nan 0.000 0.491 104 T N -1.229 113.414 114.554 0.148 0.000 2.874 104 T HA 0.106 4.457 4.350 0.002 0.000 0.281 104 T C 1.004 175.613 174.700 -0.152 0.000 0.994 104 T CA -0.704 61.465 62.100 0.114 0.000 1.015 104 T CB 0.477 69.373 68.868 0.046 0.000 1.028 104 T HN 0.501 nan 8.240 nan 0.000 0.523 105 F N 1.272 120.844 119.950 -0.630 0.000 2.120 105 F HA -0.137 4.391 4.527 0.001 0.000 0.300 105 F C 1.811 177.366 175.800 -0.408 0.000 1.095 105 F CA 1.935 59.324 58.000 -1.018 0.000 1.249 105 F CB -0.421 38.138 39.000 -0.735 0.000 0.995 105 F HN 0.606 nan 8.300 nan 0.000 0.480 106 D N -0.409 119.863 120.400 -0.213 0.000 2.269 106 D HA -0.137 4.504 4.640 0.002 0.000 0.208 106 D C 2.057 178.224 176.300 -0.221 0.000 0.963 106 D CA 1.019 54.889 54.000 -0.216 0.000 0.864 106 D CB -0.293 40.471 40.800 -0.061 0.000 0.936 106 D HN 0.542 nan 8.370 nan 0.000 0.505 107 Q N -0.583 119.115 119.800 -0.170 0.000 2.250 107 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 107 Q C 0.589 176.489 176.000 -0.166 0.000 0.941 107 Q CA 0.020 55.745 55.803 -0.128 0.000 0.872 107 Q CB 0.059 28.762 28.738 -0.058 0.000 0.965 107 Q HN 0.300 nan 8.270 nan 0.000 0.480 108 Y N 2.531 122.620 120.300 -0.352 0.000 2.550 108 Y HA -0.019 4.531 4.550 0.001 0.000 0.343 108 Y C 0.068 175.740 175.900 -0.379 0.000 1.245 108 Y CA 0.287 58.160 58.100 -0.378 0.000 1.462 108 Y CB 0.626 38.846 38.460 -0.401 0.000 1.340 108 Y HN -0.072 nan 8.280 nan 0.000 0.604 109 T N 3.984 117.946 114.554 -0.987 0.000 2.906 109 T HA 0.493 4.844 4.350 0.002 0.000 0.295 109 T C -0.469 173.689 174.700 -0.903 0.000 1.061 109 T CA -1.003 60.675 62.100 -0.705 0.000 1.000 109 T CB 1.046 69.651 68.868 -0.438 0.000 1.103 109 T HN 0.634 nan 8.240 nan 0.000 0.486 110 I N 2.188 122.492 120.570 -0.445 0.000 2.821 110 I HA -0.044 4.127 4.170 0.002 0.000 0.294 110 I C 1.400 177.367 176.117 -0.250 0.000 1.210 110 I CA 0.533 61.684 61.300 -0.250 0.000 1.430 110 I CB 0.418 38.355 38.000 -0.105 0.000 1.356 110 I HN 0.836 nan 8.210 nan 0.000 0.563 111 E N 3.355 123.467 120.200 -0.147 0.000 2.389 111 E HA 0.041 4.392 4.350 0.002 0.000 0.199 111 E C -0.606 175.984 176.600 -0.016 0.000 0.978 111 E CA 0.244 56.594 56.400 -0.084 0.000 0.912 111 E CB 0.483 30.187 29.700 0.007 0.000 0.907 111 E HN 0.593 nan 8.360 nan 0.000 0.494 112 D N 0.819 121.226 120.400 0.011 0.000 2.502 112 D HA 0.465 5.106 4.640 0.002 0.000 0.249 112 D C -1.048 175.263 176.300 0.019 0.000 1.092 112 D CA -0.424 53.588 54.000 0.019 0.000 0.839 112 D CB 2.273 43.093 40.800 0.034 0.000 1.264 112 D HN -0.096 nan 8.370 nan 0.000 0.511 113 L N 1.316 122.552 121.223 0.022 0.000 2.556 113 L HA 0.584 4.925 4.340 0.002 0.000 0.257 113 L C -0.827 176.073 176.870 0.051 0.000 0.955 113 L CA -0.310 54.560 54.840 0.051 0.000 0.850 113 L CB 2.288 44.383 42.059 0.060 0.000 1.398 113 L HN 0.478 nan 8.230 nan 0.000 0.412 114 T N 0.420 115.018 114.554 0.073 0.000 2.940 114 T HA 0.375 4.726 4.350 0.002 0.000 0.288 114 T C 0.987 175.746 174.700 0.099 0.000 1.033 114 T CA -0.847 61.292 62.100 0.065 0.000 1.033 114 T CB 1.203 70.105 68.868 0.056 0.000 1.079 114 T HN 0.544 nan 8.240 nan 0.000 0.496 115 M N 0.301 119.952 119.600 0.085 0.000 2.213 115 M HA 0.019 4.500 4.480 0.002 0.000 0.263 115 M C 2.246 178.626 176.300 0.134 0.000 1.062 115 M CA 1.289 56.664 55.300 0.125 0.000 1.105 115 M CB -1.407 31.239 32.600 0.077 0.000 1.385 115 M HN 0.783 nan 8.290 nan 0.000 0.417 116 R N 0.941 121.491 120.500 0.083 0.000 2.081 116 R HA -0.124 4.217 4.340 0.002 0.000 0.235 116 R C 1.865 178.189 176.300 0.039 0.000 1.131 116 R CA 1.783 57.916 56.100 0.055 0.000 0.960 116 R CB -0.299 30.027 30.300 0.044 0.000 0.856 116 R HN 0.466 nan 8.270 nan 0.000 0.436 117 E N -1.155 119.080 120.200 0.059 0.000 2.051 117 E HA -0.239 4.112 4.350 0.002 0.000 0.192 117 E C 1.754 178.365 176.600 0.017 0.000 0.991 117 E CA 1.459 57.876 56.400 0.029 0.000 0.799 117 E CB -0.369 29.404 29.700 0.121 0.000 0.748 117 E HN 0.391 nan 8.360 nan 0.000 0.449 118 Y N 2.176 122.477 120.300 0.001 0.000 2.097 118 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 118 Y C 1.676 177.558 175.900 -0.030 0.000 1.152 118 Y CA 2.173 60.269 58.100 -0.006 0.000 1.136 118 Y CB -0.361 38.099 38.460 0.001 0.000 0.975 118 Y HN 0.008 nan 8.280 nan 0.000 0.498 119 N N -0.268 118.422 118.700 -0.017 0.000 2.120 119 N HA -0.179 4.562 4.740 0.002 0.000 0.188 119 N C 1.681 177.094 175.510 -0.160 0.000 1.024 119 N CA 1.340 54.339 53.050 -0.085 0.000 0.852 119 N CB -0.175 38.339 38.487 0.045 0.000 1.003 119 N HN 0.514 nan 8.380 nan 0.000 0.424 120 E N 0.677 120.797 120.200 -0.135 0.000 2.106 120 E HA -0.090 4.261 4.350 0.002 0.000 0.192 120 E C 1.947 178.423 176.600 -0.206 0.000 0.984 120 E CA 0.602 56.910 56.400 -0.152 0.000 0.806 120 E CB 0.046 29.658 29.700 -0.146 0.000 0.750 120 E HN 0.313 nan 8.360 nan 0.000 0.458 121 L N 0.457 121.531 121.223 -0.248 0.000 2.017 121 L HA -0.181 4.160 4.340 0.002 0.000 0.208 121 L C 2.558 179.238 176.870 -0.316 0.000 1.073 121 L CA 1.254 55.942 54.840 -0.253 0.000 0.745 121 L CB -0.474 41.467 42.059 -0.196 0.000 0.894 121 L HN 0.158 nan 8.230 nan 0.000 0.432 122 T N -1.055 113.251 114.554 -0.413 0.000 2.708 122 T HA -0.166 4.185 4.350 0.002 0.000 0.266 122 T C 1.799 176.344 174.700 -0.258 0.000 1.037 122 T CA 1.210 63.066 62.100 -0.406 0.000 1.146 122 T CB -0.124 68.427 68.868 -0.528 0.000 0.865 122 T HN 0.242 nan 8.240 nan 0.000 0.435 123 E N 0.840 120.919 120.200 -0.202 0.000 2.150 123 E HA -0.031 4.320 4.350 0.002 0.000 0.193 123 E C 2.476 178.999 176.600 -0.127 0.000 0.985 123 E CA 0.542 56.862 56.400 -0.134 0.000 0.814 123 E CB -0.506 29.135 29.700 -0.098 0.000 0.752 123 E HN 0.366 nan 8.360 nan 0.000 0.466 124 S N 0.401 116.013 115.700 -0.148 0.000 2.348 124 S HA -0.075 4.396 4.470 0.002 0.000 0.221 124 S C 2.074 176.594 174.600 -0.133 0.000 1.033 124 S CA 0.754 58.879 58.200 -0.124 0.000 1.010 124 S CB -0.165 62.959 63.200 -0.127 0.000 0.891 124 S HN 0.163 nan 8.310 nan 0.000 0.442 125 L N 1.071 122.176 121.223 -0.197 0.000 2.046 125 L HA -0.116 4.225 4.340 0.002 0.000 0.208 125 L C 2.703 179.480 176.870 -0.155 0.000 1.077 125 L CA 1.622 56.332 54.840 -0.217 0.000 0.747 125 L CB -0.500 41.338 42.059 -0.368 0.000 0.896 125 L HN 0.343 nan 8.230 nan 0.000 0.432 126 K N -0.248 120.065 120.400 -0.144 0.000 2.032 126 K HA -0.230 4.091 4.320 0.002 0.000 0.209 126 K C 2.429 178.992 176.600 -0.062 0.000 1.048 126 K CA 1.813 58.042 56.287 -0.097 0.000 0.927 126 K CB -0.139 32.306 32.500 -0.091 0.000 0.712 126 K HN 0.119 nan 8.250 nan 0.000 0.441 127 S N -0.292 115.371 115.700 -0.063 0.000 2.382 127 S HA -0.106 4.365 4.470 0.002 0.000 0.228 127 S C 1.918 176.505 174.600 -0.023 0.000 1.027 127 S CA 1.177 59.354 58.200 -0.038 0.000 0.991 127 S CB -0.263 62.913 63.200 -0.041 0.000 0.823 127 S HN 0.449 nan 8.310 nan 0.000 0.469 128 A N 0.817 123.614 122.820 -0.038 0.000 1.898 128 A HA 0.034 4.355 4.320 0.002 0.000 0.216 128 A C 2.342 179.932 177.584 0.009 0.000 1.181 128 A CA 1.691 53.716 52.037 -0.020 0.000 0.620 128 A CB -1.033 17.938 19.000 -0.049 0.000 0.819 128 A HN 0.453 nan 8.150 nan 0.000 0.442 129 V N 0.139 120.045 119.914 -0.013 0.000 2.343 129 V HA -0.246 3.874 4.120 0.002 0.000 0.247 129 V C 2.559 178.704 176.094 0.085 0.000 1.051 129 V CA 2.433 64.752 62.300 0.031 0.000 1.036 129 V CB -0.637 31.180 31.823 -0.010 0.000 0.654 129 V HN 0.570 nan 8.190 nan 0.000 0.451 130 K N 0.606 121.027 120.400 0.036 0.000 2.032 130 K HA -0.201 4.120 4.320 0.002 0.000 0.209 130 K C 1.755 178.377 176.600 0.036 0.000 1.048 130 K CA 1.914 58.218 56.287 0.028 0.000 0.927 130 K CB -0.555 31.948 32.500 0.006 0.000 0.712 130 K HN 0.493 nan 8.250 nan 0.000 0.441 131 D N -0.670 119.757 120.400 0.046 0.000 2.144 131 D HA -0.154 4.487 4.640 0.002 0.000 0.200 131 D C 1.708 178.050 176.300 0.070 0.000 0.978 131 D CA 0.820 54.847 54.000 0.045 0.000 0.833 131 D CB -0.301 40.528 40.800 0.048 0.000 0.961 131 D HN 0.190 nan 8.370 nan 0.000 0.470 132 F N 1.973 121.889 119.950 -0.056 0.000 2.134 132 F HA -0.145 4.383 4.527 0.002 0.000 0.299 132 F C 2.090 177.833 175.800 -0.096 0.000 1.097 132 F CA 1.431 59.379 58.000 -0.086 0.000 1.264 132 F CB -0.099 38.828 39.000 -0.122 0.000 1.001 132 F HN -0.100 nan 8.300 nan 0.000 0.479 133 E N -0.071 120.089 120.200 -0.066 0.000 2.106 133 E HA -0.232 4.119 4.350 0.002 0.000 0.192 133 E C 2.181 178.697 176.600 -0.140 0.000 0.984 133 E CA 1.154 57.465 56.400 -0.150 0.000 0.806 133 E CB -0.208 29.481 29.700 -0.019 0.000 0.750 133 E HN 0.383 nan 8.360 nan 0.000 0.458 134 K N 0.851 121.202 120.400 -0.081 0.000 2.062 134 K HA -0.169 4.152 4.320 0.002 0.000 0.205 134 K C 1.359 177.908 176.600 -0.085 0.000 1.051 134 K CA 1.453 57.705 56.287 -0.059 0.000 0.941 134 K CB 0.145 32.628 32.500 -0.028 0.000 0.719 134 K HN -0.030 nan 8.250 nan 0.000 0.440 135 D N 0.504 120.833 120.400 -0.118 0.000 2.117 135 D HA -0.148 4.493 4.640 0.002 0.000 0.197 135 D C 1.942 178.148 176.300 -0.156 0.000 0.987 135 D CA 0.902 54.830 54.000 -0.120 0.000 0.829 135 D CB -0.243 40.494 40.800 -0.106 0.000 0.961 135 D HN 0.001 nan 8.370 nan 0.000 0.460 136 V N 0.920 120.653 119.914 -0.303 0.000 2.343 136 V HA -0.229 3.892 4.120 0.002 0.000 0.247 136 V C 2.440 178.525 176.094 -0.015 0.000 1.051 136 V CA 1.820 64.008 62.300 -0.186 0.000 1.036 136 V CB -0.385 31.168 31.823 -0.451 0.000 0.654 136 V HN 0.251 nan 8.190 nan 0.000 0.451 137 E N -0.226 119.944 120.200 -0.051 0.000 2.118 137 E HA -0.233 4.118 4.350 0.002 0.000 0.195 137 E C 2.140 178.743 176.600 0.006 0.000 0.992 137 E CA 1.625 58.024 56.400 -0.003 0.000 0.804 137 E CB -0.129 29.561 29.700 -0.016 0.000 0.741 137 E HN 0.643 nan 8.360 nan 0.000 0.458 138 I N 0.513 121.072 120.570 -0.017 0.000 2.286 138 I HA -0.228 3.943 4.170 0.002 0.000 0.245 138 I C 2.302 178.409 176.117 -0.018 0.000 1.104 138 I CA 0.654 61.943 61.300 -0.018 0.000 1.397 138 I CB -0.109 37.874 38.000 -0.028 0.000 1.072 138 I HN 0.159 nan 8.210 nan 0.000 0.417 139 I N 0.715 121.273 120.570 -0.019 0.000 2.208 139 I HA -0.289 3.882 4.170 0.002 0.000 0.245 139 I C 2.178 178.313 176.117 0.030 0.000 1.097 139 I CA 1.616 62.903 61.300 -0.021 0.000 1.363 139 I CB -0.352 37.560 38.000 -0.147 0.000 1.051 139 I HN 0.245 nan 8.210 nan 0.000 0.413 140 E N 0.416 120.656 120.200 0.066 0.000 2.418 140 E HA -0.115 4.236 4.350 0.002 0.000 0.197 140 E C 1.506 178.170 176.600 0.107 0.000 1.026 140 E CA 0.362 56.831 56.400 0.115 0.000 0.862 140 E CB -0.036 29.767 29.700 0.171 0.000 0.799 140 E HN 0.472 nan 8.360 nan 0.000 0.518 141 N N 0.687 119.421 118.700 0.057 0.000 2.415 141 N HA -0.100 4.641 4.740 0.002 0.000 0.176 141 N C 1.587 177.062 175.510 -0.059 0.000 1.042 141 N CA 0.585 53.683 53.050 0.080 0.000 0.902 141 N CB 0.291 38.808 38.487 0.050 0.000 0.986 141 N HN 0.248 nan 8.380 nan 0.000 0.447 142 Q N -0.055 119.636 119.800 -0.181 0.000 2.384 142 Q HA 0.010 4.351 4.340 0.002 0.000 0.207 142 Q C -0.389 175.179 176.000 -0.720 0.000 0.904 142 Q CA 0.543 56.096 55.803 -0.417 0.000 0.933 142 Q CB 0.429 28.945 28.738 -0.371 0.000 1.077 142 Q HN 0.216 nan 8.270 nan 0.000 0.522 143 H N 0.497 119.410 119.070 -0.262 0.000 2.716 143 H HA 0.138 4.695 4.556 0.002 0.000 0.260 143 H C -0.118 175.132 175.328 -0.130 0.000 1.280 143 H CA -0.477 55.437 56.048 -0.224 0.000 1.506 143 H CB 0.802 30.464 29.762 -0.168 0.000 1.514 143 H HN 0.290 nan 8.280 nan 0.000 0.502 144 H N 1.205 120.298 119.070 0.038 0.000 2.489 144 H HA -0.122 4.435 4.556 0.002 0.000 0.295 144 H C 1.275 176.615 175.328 0.020 0.000 1.082 144 H CA 1.355 57.420 56.048 0.028 0.000 1.295 144 H CB 0.148 29.920 29.762 0.018 0.000 1.380 144 H HN 0.631 nan 8.280 nan 0.000 0.548 145 D N 0.394 120.863 120.400 0.115 0.000 2.371 145 D HA -0.084 4.557 4.640 0.002 0.000 0.221 145 D C 1.683 177.966 176.300 -0.029 0.000 0.986 145 D CA 0.258 54.278 54.000 0.033 0.000 0.899 145 D CB -0.469 40.345 40.800 0.023 0.000 0.902 145 D HN 0.352 nan 8.370 nan 0.000 0.530 146 L N -1.184 120.056 121.223 0.029 0.000 2.590 146 L HA 0.156 4.497 4.340 0.002 0.000 0.227 146 L C 0.920 177.881 176.870 0.153 0.000 1.099 146 L CA -0.506 54.364 54.840 0.050 0.000 0.872 146 L CB -0.006 42.101 42.059 0.079 0.000 1.088 146 L HN -0.173 nan 8.230 nan 0.000 0.479 147 K N 2.948 123.413 120.400 0.109 0.000 2.451 147 K HA 0.096 4.417 4.320 0.002 0.000 0.280 147 K C -2.206 174.422 176.600 0.046 0.000 1.020 147 K CA -1.480 54.874 56.287 0.111 0.000 1.008 147 K CB 0.305 32.870 32.500 0.107 0.000 0.917 147 K HN -0.172 nan 8.250 nan 0.000 0.478 148 P HA -0.011 nan 4.420 nan 0.000 0.269 148 P C -0.541 176.810 177.300 0.085 0.000 1.215 148 P CA -0.010 63.131 63.100 0.069 0.000 0.780 148 P CB 0.327 32.041 31.700 0.023 0.000 0.898 149 F N 0.571 120.584 119.950 0.105 0.000 2.406 149 F HA 0.155 4.683 4.527 0.002 0.000 0.327 149 F C 1.797 177.628 175.800 0.050 0.000 1.153 149 F CA -0.091 57.951 58.000 0.071 0.000 1.218 149 F CB -0.215 38.825 39.000 0.066 0.000 1.215 149 F HN 0.252 nan 8.300 nan 0.000 0.570 150 T N -1.669 113.043 114.554 0.263 0.000 2.766 150 T HA 0.074 4.425 4.350 0.002 0.000 0.295 150 T C 0.869 175.635 174.700 0.110 0.000 1.024 150 T CA -0.716 61.464 62.100 0.133 0.000 1.018 150 T CB 0.625 69.540 68.868 0.079 0.000 1.002 150 T HN 0.464 nan 8.240 nan 0.000 0.532 151 D N 0.143 120.585 120.400 0.070 0.000 2.123 151 D HA -0.137 4.504 4.640 0.002 0.000 0.196 151 D C 1.863 178.171 176.300 0.014 0.000 0.992 151 D CA 1.633 55.663 54.000 0.050 0.000 0.833 151 D CB -0.190 40.632 40.800 0.035 0.000 0.954 151 D HN 0.900 nan 8.370 nan 0.000 0.455 152 E N -0.163 120.034 120.200 -0.004 0.000 2.051 152 E HA -0.153 4.197 4.350 0.002 0.000 0.192 152 E C 2.065 178.602 176.600 -0.105 0.000 0.991 152 E CA 0.873 57.250 56.400 -0.039 0.000 0.799 152 E CB 0.077 29.759 29.700 -0.030 0.000 0.748 152 E HN 0.000 nan 8.360 nan 0.000 0.449 153 M N 0.712 120.222 119.600 -0.151 0.000 2.159 153 M HA -0.156 4.325 4.480 0.002 0.000 0.263 153 M C 2.241 178.179 176.300 -0.603 0.000 1.063 153 M CA 1.577 56.631 55.300 -0.409 0.000 1.110 153 M CB -0.953 31.366 32.600 -0.469 0.000 1.374 153 M HN 0.286 nan 8.290 nan 0.000 0.411 154 E N 0.405 120.451 120.200 -0.257 0.000 2.106 154 E HA -0.222 4.129 4.350 0.002 0.000 0.192 154 E C 1.934 178.506 176.600 -0.047 0.000 0.984 154 E CA 1.271 57.649 56.400 -0.038 0.000 0.806 154 E CB 0.009 29.817 29.700 0.181 0.000 0.750 154 E HN 0.587 nan 8.360 nan 0.000 0.458 155 E N 0.563 120.732 120.200 -0.052 0.000 2.077 155 E HA -0.230 4.121 4.350 0.002 0.000 0.193 155 E C 1.942 178.510 176.600 -0.052 0.000 0.989 155 E CA 1.278 57.659 56.400 -0.031 0.000 0.800 155 E CB 0.124 29.809 29.700 -0.025 0.000 0.746 155 E HN 0.156 nan 8.360 nan 0.000 0.452 156 K N 0.111 120.449 120.400 -0.104 0.000 2.001 156 K HA -0.105 4.216 4.320 0.002 0.000 0.208 156 K C 2.245 178.789 176.600 -0.093 0.000 1.048 156 K CA 1.076 57.303 56.287 -0.101 0.000 0.932 156 K CB -0.204 32.215 32.500 -0.134 0.000 0.715 156 K HN 0.132 nan 8.250 nan 0.000 0.437 157 A N 1.077 123.801 122.820 -0.160 0.000 1.883 157 A HA -0.188 4.133 4.320 0.002 0.000 0.217 157 A C 2.253 179.849 177.584 0.019 0.000 1.186 157 A CA 2.261 54.256 52.037 -0.069 0.000 0.624 157 A CB -1.155 17.810 19.000 -0.059 0.000 0.822 157 A HN 0.291 nan 8.150 nan 0.000 0.444 158 T N 0.172 114.741 114.554 0.026 0.000 2.833 158 T HA -0.008 4.343 4.350 0.002 0.000 0.269 158 T C 2.083 176.803 174.700 0.033 0.000 1.054 158 T CA 1.459 63.586 62.100 0.045 0.000 1.135 158 T CB -0.350 68.545 68.868 0.046 0.000 0.869 158 T HN 0.610 nan 8.240 nan 0.000 0.466 159 A N 1.571 124.401 122.820 0.015 0.000 1.968 159 A HA -0.012 4.309 4.320 0.002 0.000 0.217 159 A C 2.367 179.967 177.584 0.027 0.000 1.169 159 A CA 0.909 52.958 52.037 0.021 0.000 0.638 159 A CB -0.334 18.671 19.000 0.007 0.000 0.812 159 A HN 0.397 nan 8.150 nan 0.000 0.446 160 R N -0.719 119.794 120.500 0.021 0.000 2.092 160 R HA -0.048 4.293 4.340 0.002 0.000 0.231 160 R C 1.986 178.309 176.300 0.038 0.000 1.119 160 R CA 1.313 57.430 56.100 0.028 0.000 0.970 160 R CB -0.537 29.777 30.300 0.024 0.000 0.864 160 R HN 0.357 nan 8.270 nan 0.000 0.440 161 V N 1.712 121.653 119.914 0.044 0.000 2.295 161 V HA -0.235 3.886 4.120 0.002 0.000 0.246 161 V C 1.505 177.626 176.094 0.046 0.000 1.049 161 V CA 1.963 64.291 62.300 0.047 0.000 1.024 161 V CB -0.361 31.495 31.823 0.055 0.000 0.648 161 V HN 0.259 nan 8.190 nan 0.000 0.447 162 D N -0.494 119.940 120.400 0.056 0.000 2.178 162 D HA -0.155 4.486 4.640 0.002 0.000 0.202 162 D C 1.876 178.232 176.300 0.094 0.000 0.974 162 D CA 1.388 55.437 54.000 0.080 0.000 0.841 162 D CB -0.289 40.560 40.800 0.082 0.000 0.953 162 D HN 0.484 nan 8.370 nan 0.000 0.478 163 D N 0.329 120.773 120.400 0.073 0.000 2.084 163 D HA -0.109 4.532 4.640 0.002 0.000 0.194 163 D C 2.176 178.518 176.300 0.070 0.000 0.990 163 D CA 0.508 54.554 54.000 0.077 0.000 0.826 163 D CB -0.199 40.634 40.800 0.055 0.000 0.971 163 D HN 0.074 nan 8.370 nan 0.000 0.453 164 L N -0.009 121.240 121.223 0.044 0.000 2.012 164 L HA -0.195 4.146 4.340 0.002 0.000 0.210 164 L C 2.345 179.209 176.870 -0.010 0.000 1.073 164 L CA 1.578 56.430 54.840 0.021 0.000 0.748 164 L CB -0.532 41.536 42.059 0.014 0.000 0.891 164 L HN 0.125 nan 8.230 nan 0.000 0.431 165 A N -0.163 122.644 122.820 -0.022 0.000 1.940 165 A HA -0.247 4.074 4.320 0.002 0.000 0.219 165 A C 1.882 179.397 177.584 -0.115 0.000 1.176 165 A CA 1.941 53.896 52.037 -0.136 0.000 0.631 165 A CB -0.624 18.326 19.000 -0.084 0.000 0.814 165 A HN 0.539 nan 8.150 nan 0.000 0.446 166 N N -0.126 118.656 118.700 0.137 0.000 2.309 166 N HA -0.092 4.649 4.740 0.002 0.000 0.182 166 N C 1.550 177.205 175.510 0.242 0.000 1.018 166 N CA 1.173 54.426 53.050 0.337 0.000 0.876 166 N CB -0.222 38.469 38.487 0.339 0.000 0.972 166 N HN 0.581 nan 8.380 nan 0.000 0.434 167 K N 0.680 121.146 120.400 0.109 0.000 2.103 167 K HA 0.076 4.397 4.320 0.002 0.000 0.204 167 K C 2.028 178.640 176.600 0.020 0.000 1.052 167 K CA 0.895 57.228 56.287 0.077 0.000 0.945 167 K CB -0.016 32.509 32.500 0.041 0.000 0.722 167 K HN 0.073 nan 8.250 nan 0.000 0.443 168 A N 0.793 123.565 122.820 -0.080 0.000 1.902 168 A HA -0.174 4.147 4.320 0.002 0.000 0.217 168 A C 1.811 179.278 177.584 -0.196 0.000 1.181 168 A CA 1.299 53.221 52.037 -0.191 0.000 0.623 168 A CB -0.712 18.094 19.000 -0.323 0.000 0.818 168 A HN 0.239 nan 8.150 nan 0.000 0.443 169 Y N 0.612 120.874 120.300 -0.063 0.000 2.274 169 Y HA -0.121 4.430 4.550 0.002 0.000 0.290 169 Y C 2.998 178.831 175.900 -0.111 0.000 1.145 169 Y CA 0.915 58.916 58.100 -0.165 0.000 1.203 169 Y CB -0.683 37.667 38.460 -0.183 0.000 0.984 169 Y HN 0.272 nan 8.280 nan 0.000 0.533 170 S N -0.576 115.243 115.700 0.198 0.000 2.348 170 S HA -0.161 4.310 4.470 0.002 0.000 0.221 170 S C 2.318 176.944 174.600 0.043 0.000 1.033 170 S CA 1.421 59.730 58.200 0.181 0.000 1.010 170 S CB -0.686 62.595 63.200 0.135 0.000 0.891 170 S HN 0.214 nan 8.310 nan 0.000 0.442 171 V N 1.295 121.201 119.914 -0.013 0.000 2.324 171 V HA -0.228 3.893 4.120 0.002 0.000 0.250 171 V C 2.032 178.024 176.094 -0.171 0.000 1.060 171 V CA 2.187 64.435 62.300 -0.086 0.000 1.042 171 V CB -0.911 30.750 31.823 -0.270 0.000 0.650 171 V HN 0.631 nan 8.190 nan 0.000 0.450 172 Y N 0.609 120.708 120.300 -0.335 0.000 2.097 172 Y HA -0.274 4.277 4.550 0.001 0.000 0.282 172 Y C 2.153 177.935 175.900 -0.197 0.000 1.152 172 Y CA 1.688 59.581 58.100 -0.345 0.000 1.136 172 Y CB -0.758 37.454 38.460 -0.414 0.000 0.975 172 Y HN 0.225 nan 8.280 nan 0.000 0.498 173 F N 0.539 120.170 119.950 -0.531 0.000 2.216 173 F HA -0.080 4.448 4.527 0.001 0.000 0.300 173 F C 2.626 178.154 175.800 -0.455 0.000 1.085 173 F CA 1.110 58.759 58.000 -0.586 0.000 1.326 173 F CB -1.254 37.571 39.000 -0.292 0.000 1.027 173 F HN 0.224 nan 8.300 nan 0.000 0.497 174 A N -1.777 120.914 122.820 -0.215 0.000 2.168 174 A HA -0.015 4.306 4.320 0.002 0.000 0.215 174 A C 1.346 178.495 177.584 -0.725 0.000 1.152 174 A CA 1.051 52.821 52.037 -0.444 0.000 0.716 174 A CB -0.841 17.899 19.000 -0.434 0.000 0.794 174 A HN 0.366 nan 8.150 nan 0.000 0.465 175 F N -3.257 116.617 119.950 -0.128 0.000 2.798 175 F HA 0.177 4.705 4.527 0.001 0.000 0.328 175 F C 1.594 177.395 175.800 0.002 0.000 1.098 175 F CA -0.039 57.961 58.000 -0.001 0.000 1.172 175 F CB 0.591 39.668 39.000 0.128 0.000 1.072 175 F HN 0.014 nan 8.300 nan 0.000 0.555 176 V N 0.821 120.723 119.914 -0.020 0.000 2.913 176 V HA -0.153 3.968 4.120 0.002 0.000 0.260 176 V C 1.651 177.764 176.094 0.032 0.000 1.098 176 V CA 1.874 64.157 62.300 -0.029 0.000 1.121 176 V CB -0.334 31.310 31.823 -0.298 0.000 0.714 176 V HN 0.257 nan 8.190 nan 0.000 0.487 177 R N -0.116 120.399 120.500 0.024 0.000 2.432 177 R HA 0.202 4.543 4.340 0.002 0.000 0.260 177 R C 0.244 176.575 176.300 0.051 0.000 0.935 177 R CA 0.006 56.129 56.100 0.038 0.000 1.080 177 R CB 0.185 30.505 30.300 0.034 0.000 1.155 177 R HN 0.315 nan 8.270 nan 0.000 0.531 178 D N 1.121 121.578 120.400 0.096 0.000 2.441 178 D HA -0.017 4.624 4.640 0.002 0.000 0.221 178 D C 1.087 177.452 176.300 0.109 0.000 1.156 178 D CA 0.033 54.115 54.000 0.136 0.000 0.896 178 D CB 1.124 42.104 40.800 0.299 0.000 1.028 178 D HN 0.180 nan 8.370 nan 0.000 0.509 179 T N 1.270 115.853 114.554 0.050 0.000 2.714 179 T HA -0.362 3.989 4.350 0.002 0.000 0.268 179 T C 1.553 176.232 174.700 -0.035 0.000 1.036 179 T CA 1.835 63.944 62.100 0.015 0.000 1.148 179 T CB -0.218 68.651 68.868 0.002 0.000 0.856 179 T HN 0.492 nan 8.240 nan 0.000 0.462 180 Q N 0.104 119.839 119.800 -0.109 0.000 2.230 180 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 180 Q C 1.497 177.220 176.000 -0.461 0.000 0.963 180 Q CA 1.123 56.733 55.803 -0.322 0.000 0.866 180 Q CB 0.057 28.502 28.738 -0.488 0.000 0.931 180 Q HN 0.780 nan 8.270 nan 0.000 0.452 181 H N -1.205 117.911 119.070 0.077 0.000 2.923 181 H HA 0.154 4.711 4.556 0.002 0.000 0.268 181 H C 0.985 176.391 175.328 0.129 0.000 1.148 181 H CA 0.021 56.099 56.048 0.050 0.000 1.146 181 H CB 0.523 30.308 29.762 0.039 0.000 1.607 181 H HN 0.234 nan 8.280 nan 0.000 0.566 182 K N 1.347 121.862 120.400 0.192 0.000 2.015 182 K HA -0.171 4.150 4.320 0.002 0.000 0.216 182 K C 1.543 178.240 176.600 0.162 0.000 1.052 182 K CA 2.268 58.659 56.287 0.174 0.000 0.937 182 K CB 0.095 32.660 32.500 0.108 0.000 0.719 182 K HN 0.004 nan 8.250 nan 0.000 0.446 183 T N 1.047 115.664 114.554 0.105 0.000 2.699 183 T HA -0.156 4.195 4.350 0.002 0.000 0.268 183 T C 1.536 176.298 174.700 0.104 0.000 1.036 183 T CA 1.988 64.138 62.100 0.083 0.000 1.147 183 T CB -0.310 68.584 68.868 0.043 0.000 0.862 183 T HN 0.371 nan 8.240 nan 0.000 0.446 184 E N 0.968 121.236 120.200 0.113 0.000 2.204 184 E HA 0.075 4.426 4.350 0.002 0.000 0.194 184 E C 2.272 179.071 176.600 0.331 0.000 0.989 184 E CA 0.949 57.426 56.400 0.128 0.000 0.824 184 E CB -0.459 29.185 29.700 -0.093 0.000 0.756 184 E HN 0.536 nan 8.360 nan 0.000 0.477 185 A N 0.296 123.341 122.820 0.376 0.000 1.872 185 A HA -0.059 4.262 4.320 0.002 0.000 0.214 185 A C 2.146 179.891 177.584 0.268 0.000 1.187 185 A CA 0.809 53.043 52.037 0.328 0.000 0.614 185 A CB -0.570 18.623 19.000 0.323 0.000 0.826 185 A HN 0.196 nan 8.150 nan 0.000 0.442 186 L N -0.398 120.955 121.223 0.217 0.000 2.083 186 L HA -0.216 4.125 4.340 0.002 0.000 0.209 186 L C 2.577 179.449 176.870 0.003 0.000 1.083 186 L CA 1.646 56.554 54.840 0.113 0.000 0.752 186 L CB -0.558 41.562 42.059 0.101 0.000 0.899 186 L HN 0.487 nan 8.230 nan 0.000 0.433 187 E N -0.145 120.079 120.200 0.040 0.000 2.107 187 E HA -0.233 4.118 4.350 0.002 0.000 0.191 187 E C 2.100 178.688 176.600 -0.020 0.000 0.982 187 E CA 0.894 57.300 56.400 0.011 0.000 0.809 187 E CB -0.151 29.571 29.700 0.036 0.000 0.756 187 E HN 0.276 nan 8.360 nan 0.000 0.459 188 L N 2.013 123.236 121.223 -0.000 0.000 2.012 188 L HA -0.206 4.135 4.340 0.002 0.000 0.210 188 L C 2.205 178.964 176.870 -0.185 0.000 1.073 188 L CA 1.929 56.728 54.840 -0.068 0.000 0.748 188 L CB -0.326 41.670 42.059 -0.105 0.000 0.891 188 L HN -0.099 nan 8.230 nan 0.000 0.431 189 K N -0.460 119.768 120.400 -0.288 0.000 2.026 189 K HA -0.150 4.171 4.320 0.002 0.000 0.208 189 K C 1.975 178.429 176.600 -0.243 0.000 1.048 189 K CA 1.428 57.444 56.287 -0.450 0.000 0.929 189 K CB -0.283 31.579 32.500 -1.064 0.000 0.713 189 K HN 0.493 nan 8.250 nan 0.000 0.439 190 A N 1.608 124.318 122.820 -0.182 0.000 1.933 190 A HA -0.158 4.163 4.320 0.002 0.000 0.218 190 A C 1.938 179.482 177.584 -0.068 0.000 1.175 190 A CA 1.546 53.522 52.037 -0.102 0.000 0.628 190 A CB -0.258 18.701 19.000 -0.067 0.000 0.814 190 A HN 0.322 nan 8.150 nan 0.000 0.444 191 K N -0.538 119.821 120.400 -0.069 0.000 2.155 191 K HA 0.024 4.345 4.320 0.002 0.000 0.203 191 K C 1.792 178.355 176.600 -0.062 0.000 1.052 191 K CA 1.080 57.341 56.287 -0.044 0.000 0.948 191 K CB -0.184 32.301 32.500 -0.025 0.000 0.728 191 K HN 0.317 nan 8.250 nan 0.000 0.448 192 V N 2.017 121.854 119.914 -0.128 0.000 2.379 192 V HA -0.209 3.912 4.120 0.002 0.000 0.245 192 V C 1.541 177.583 176.094 -0.086 0.000 1.044 192 V CA 1.798 63.987 62.300 -0.185 0.000 1.036 192 V CB -0.350 31.195 31.823 -0.463 0.000 0.664 192 V HN 0.237 nan 8.190 nan 0.000 0.453 193 D N -0.017 120.364 120.400 -0.033 0.000 2.117 193 D HA -0.140 4.501 4.640 0.002 0.000 0.197 193 D C 2.093 178.394 176.300 0.003 0.000 0.987 193 D CA 0.939 54.951 54.000 0.020 0.000 0.829 193 D CB -0.344 40.457 40.800 0.002 0.000 0.961 193 D HN 0.237 nan 8.370 nan 0.000 0.460 194 L N 1.383 122.609 121.223 0.004 0.000 1.989 194 L HA -0.138 4.203 4.340 0.002 0.000 0.211 194 L C 2.393 179.311 176.870 0.080 0.000 1.071 194 L CA 1.714 56.576 54.840 0.037 0.000 0.749 194 L CB -0.773 41.303 42.059 0.030 0.000 0.890 194 L HN 0.050 nan 8.230 nan 0.000 0.431 195 V N -2.882 117.069 119.914 0.061 0.000 2.626 195 V HA -0.181 3.940 4.120 0.002 0.000 0.252 195 V C 2.489 178.658 176.094 0.125 0.000 1.067 195 V CA 0.930 63.291 62.300 0.102 0.000 1.081 195 V CB -0.784 31.075 31.823 0.061 0.000 0.686 195 V HN 0.321 nan 8.190 nan 0.000 0.468 196 L N 1.215 122.462 121.223 0.039 0.000 2.131 196 L HA 0.564 4.905 4.340 0.002 0.000 0.206 196 L C 1.390 178.128 176.870 -0.220 0.000 1.087 196 L CA 1.605 56.428 54.840 -0.027 0.000 0.767 196 L CB -0.939 41.113 42.059 -0.011 0.000 0.917 196 L HN 0.834 nan 8.230 nan 0.000 0.441 197 G N -1.085 107.565 108.800 -0.250 0.000 2.566 197 G HA2 -0.160 3.800 3.960 0.002 0.000 0.599 197 G HA3 -0.160 3.800 3.960 0.002 0.000 0.599 197 G C -1.002 173.738 174.900 -0.266 0.000 1.292 197 G CA -0.553 44.218 45.100 -0.548 0.000 0.922 197 G HN 0.054 nan 8.290 nan 0.000 0.514 198 D N 0.285 120.550 120.400 -0.226 0.000 2.423 198 D HA 0.186 4.827 4.640 0.002 0.000 0.238 198 D C 1.606 177.844 176.300 -0.104 0.000 1.142 198 D CA 0.281 54.211 54.000 -0.116 0.000 0.884 198 D CB 0.956 41.707 40.800 -0.080 0.000 1.199 198 D HN 0.564 nan 8.370 nan 0.000 0.438 199 E N 0.448 120.613 120.200 -0.058 0.000 2.110 199 E HA -0.169 4.182 4.350 0.002 0.000 0.193 199 E C 1.352 177.932 176.600 -0.033 0.000 0.988 199 E CA 0.902 57.279 56.400 -0.037 0.000 0.804 199 E CB 0.182 29.872 29.700 -0.017 0.000 0.745 199 E HN 0.514 nan 8.360 nan 0.000 0.458 200 D N 1.052 121.433 120.400 -0.032 0.000 2.269 200 D HA -0.148 4.493 4.640 0.002 0.000 0.208 200 D C 0.476 176.757 176.300 -0.032 0.000 0.963 200 D CA 0.818 54.804 54.000 -0.023 0.000 0.864 200 D CB -0.033 40.758 40.800 -0.015 0.000 0.936 200 D HN 0.189 nan 8.370 nan 0.000 0.505 201 K N 0.451 120.816 120.400 -0.058 0.000 3.050 201 K HA 0.348 4.669 4.320 0.002 0.000 0.185 201 K C -3.021 173.494 176.600 -0.141 0.000 1.147 201 K CA -1.330 54.917 56.287 -0.066 0.000 0.916 201 K CB 1.483 33.959 32.500 -0.040 0.000 1.119 201 K HN -0.100 nan 8.250 nan 0.000 0.605 202 P HA 0.032 nan 4.420 nan 0.000 0.272 202 P C -0.634 176.490 177.300 -0.294 0.000 1.240 202 P CA -0.127 62.807 63.100 -0.277 0.000 0.791 202 P CB 0.452 32.059 31.700 -0.155 0.000 0.978 203 H N 1.333 120.251 119.070 -0.255 0.000 2.929 203 H HA 0.149 4.706 4.556 0.002 0.000 0.317 203 H C 0.921 176.091 175.328 -0.264 0.000 1.031 203 H CA 0.390 56.160 56.048 -0.464 0.000 1.466 203 H CB 0.022 29.074 29.762 -1.183 0.000 1.482 203 H HN 0.268 nan 8.280 nan 0.000 0.561 204 R N 2.452 122.946 120.500 -0.010 0.000 2.594 204 R HA 0.133 4.474 4.340 0.002 0.000 0.272 204 R C 0.372 176.737 176.300 0.108 0.000 1.074 204 R CA -0.403 55.732 56.100 0.059 0.000 1.105 204 R CB 0.709 31.066 30.300 0.095 0.000 1.008 204 R HN 0.462 nan 8.270 nan 0.000 0.472 205 I N 3.202 123.855 120.570 0.138 0.000 2.243 205 I HA 0.022 4.193 4.170 0.002 0.000 0.289 205 I C 1.057 177.351 176.117 0.295 0.000 1.140 205 I CA 0.341 61.758 61.300 0.195 0.000 1.289 205 I CB -0.075 38.036 38.000 0.184 0.000 1.498 205 I HN 0.670 nan 8.210 nan 0.000 0.561 206 S N 3.218 119.050 115.700 0.221 0.000 2.558 206 S HA 0.088 4.559 4.470 0.002 0.000 0.217 206 S C 0.526 175.084 174.600 -0.071 0.000 0.975 206 S CA -0.259 58.078 58.200 0.229 0.000 0.912 206 S CB -0.272 63.118 63.200 0.317 0.000 0.776 206 S HN 0.732 nan 8.310 nan 0.000 0.526 207 N N -0.083 118.370 118.700 -0.412 0.000 3.020 207 N HA 0.284 5.025 4.740 0.002 0.000 0.248 207 N C -0.147 174.839 175.510 -0.873 0.000 1.480 207 N CA -0.880 51.532 53.050 -1.062 0.000 0.874 207 N CB 0.277 38.493 38.487 -0.450 0.000 1.433 207 N HN -0.103 nan 8.380 nan 0.000 0.530 208 E N -0.589 119.186 120.200 -0.708 0.000 2.110 208 E HA -0.180 4.171 4.350 0.002 0.000 0.193 208 E C 1.415 178.008 176.600 -0.013 0.000 0.988 208 E CA 1.064 57.416 56.400 -0.080 0.000 0.804 208 E CB 0.027 29.740 29.700 0.023 0.000 0.745 208 E HN 0.501 nan 8.360 nan 0.000 0.458 209 R N 0.956 121.405 120.500 -0.085 0.000 2.066 209 R HA -0.078 4.263 4.340 0.002 0.000 0.232 209 R C 2.160 178.448 176.300 -0.021 0.000 1.131 209 R CA 1.129 57.200 56.100 -0.048 0.000 0.955 209 R CB -0.182 30.067 30.300 -0.085 0.000 0.851 209 R HN 0.106 nan 8.270 nan 0.000 0.432 210 I N 0.597 121.143 120.570 -0.039 0.000 2.286 210 I HA -0.230 3.941 4.170 0.002 0.000 0.248 210 I C 2.456 178.631 176.117 0.097 0.000 1.115 210 I CA 1.468 62.793 61.300 0.043 0.000 1.392 210 I CB -0.425 37.618 38.000 0.072 0.000 1.065 210 I HN 0.437 nan 8.210 nan 0.000 0.418 211 E N 1.686 121.962 120.200 0.127 0.000 2.031 211 E HA -0.304 4.047 4.350 0.002 0.000 0.193 211 E C 2.240 178.908 176.600 0.114 0.000 0.994 211 E CA 1.529 58.030 56.400 0.169 0.000 0.800 211 E CB 0.015 29.884 29.700 0.281 0.000 0.752 211 E HN 0.320 nan 8.360 nan 0.000 0.447 212 K N 0.093 120.551 120.400 0.097 0.000 2.057 212 K HA -0.173 4.148 4.320 0.002 0.000 0.207 212 K C 1.995 178.628 176.600 0.055 0.000 1.049 212 K CA 1.584 57.913 56.287 0.071 0.000 0.931 212 K CB 0.121 32.656 32.500 0.059 0.000 0.714 212 K HN 0.042 nan 8.250 nan 0.000 0.440 213 E N 0.269 120.498 120.200 0.049 0.000 2.158 213 E HA -0.146 4.205 4.350 0.002 0.000 0.191 213 E C 1.834 178.468 176.600 0.056 0.000 0.982 213 E CA 0.875 57.300 56.400 0.041 0.000 0.823 213 E CB -0.139 29.576 29.700 0.025 0.000 0.766 213 E HN 0.329 nan 8.360 nan 0.000 0.468 214 M N 0.548 120.193 119.600 0.074 0.000 2.175 214 M HA -0.071 4.410 4.480 0.002 0.000 0.264 214 M C 1.764 178.099 176.300 0.057 0.000 1.063 214 M CA 1.002 56.349 55.300 0.077 0.000 1.119 214 M CB -0.027 32.628 32.600 0.092 0.000 1.377 214 M HN -0.052 nan 8.290 nan 0.000 0.415 215 I N 0.070 120.676 120.570 0.059 0.000 2.202 215 I HA -0.256 3.915 4.170 0.002 0.000 0.242 215 I C 2.120 178.265 176.117 0.047 0.000 1.091 215 I CA 1.500 62.830 61.300 0.050 0.000 1.368 215 I CB -1.293 36.740 38.000 0.054 0.000 1.058 215 I HN 0.360 nan 8.210 nan 0.000 0.410 216 K N 0.440 120.869 120.400 0.048 0.000 2.097 216 K HA -0.187 4.134 4.320 0.002 0.000 0.206 216 K C 1.698 178.326 176.600 0.047 0.000 1.049 216 K CA 1.370 57.684 56.287 0.046 0.000 0.933 216 K CB -0.080 32.443 32.500 0.038 0.000 0.717 216 K HN 0.276 nan 8.250 nan 0.000 0.442 217 D N 1.119 121.545 120.400 0.043 0.000 2.084 217 D HA -0.129 4.512 4.640 0.002 0.000 0.194 217 D C 1.973 178.296 176.300 0.038 0.000 0.990 217 D CA 0.958 54.982 54.000 0.041 0.000 0.826 217 D CB -0.290 40.536 40.800 0.043 0.000 0.971 217 D HN 0.072 nan 8.370 nan 0.000 0.453 218 L N 0.815 122.053 121.223 0.026 0.000 2.042 218 L HA -0.205 4.136 4.340 0.002 0.000 0.210 218 L C 2.360 179.243 176.870 0.022 0.000 1.076 218 L CA 1.331 56.173 54.840 0.003 0.000 0.749 218 L CB -0.368 41.684 42.059 -0.011 0.000 0.893 218 L HN 0.079 nan 8.230 nan 0.000 0.432 219 E N -0.344 119.883 120.200 0.045 0.000 2.077 219 E HA -0.210 4.141 4.350 0.002 0.000 0.193 219 E C 2.303 178.971 176.600 0.113 0.000 0.989 219 E CA 1.564 58.007 56.400 0.071 0.000 0.800 219 E CB -0.094 29.651 29.700 0.075 0.000 0.746 219 E HN 0.521 nan 8.360 nan 0.000 0.452 220 S N 0.863 116.629 115.700 0.111 0.000 2.382 220 S HA -0.150 4.321 4.470 0.002 0.000 0.228 220 S C 2.043 176.746 174.600 0.172 0.000 1.027 220 S CA 0.809 59.103 58.200 0.155 0.000 0.991 220 S CB -0.417 62.841 63.200 0.097 0.000 0.823 220 S HN 0.184 nan 8.310 nan 0.000 0.469 221 I N 1.014 121.647 120.570 0.104 0.000 2.315 221 I HA -0.074 4.097 4.170 0.002 0.000 0.248 221 I C 2.318 178.489 176.117 0.090 0.000 1.117 221 I CA 1.122 62.470 61.300 0.080 0.000 1.404 221 I CB -0.279 37.730 38.000 0.015 0.000 1.071 221 I HN 0.317 nan 8.210 nan 0.000 0.419 222 I N 0.418 121.041 120.570 0.089 0.000 2.286 222 I HA -0.231 3.940 4.170 0.002 0.000 0.245 222 I C 2.315 178.585 176.117 0.255 0.000 1.104 222 I CA 1.356 62.726 61.300 0.116 0.000 1.397 222 I CB -0.315 37.746 38.000 0.101 0.000 1.072 222 I HN 0.208 nan 8.210 nan 0.000 0.417 223 E N 0.719 121.074 120.200 0.258 0.000 2.150 223 E HA -0.217 4.134 4.350 0.002 0.000 0.193 223 E C 1.590 178.352 176.600 0.270 0.000 0.985 223 E CA 1.063 57.660 56.400 0.329 0.000 0.814 223 E CB -0.060 29.908 29.700 0.447 0.000 0.752 223 E HN 0.432 nan 8.360 nan 0.000 0.466 224 D N 0.457 121.009 120.400 0.253 0.000 2.117 224 D HA -0.170 4.471 4.640 0.002 0.000 0.197 224 D C 1.611 177.930 176.300 0.032 0.000 0.987 224 D CA 0.751 54.854 54.000 0.173 0.000 0.829 224 D CB -0.343 40.570 40.800 0.188 0.000 0.961 224 D HN 0.111 nan 8.370 nan 0.000 0.460 225 F N 0.542 120.409 119.950 -0.138 0.000 2.095 225 F HA -0.231 4.296 4.527 0.001 0.000 0.298 225 F C 2.027 177.535 175.800 -0.487 0.000 1.104 225 F CA 1.448 59.237 58.000 -0.350 0.000 1.232 225 F CB -0.500 38.177 39.000 -0.538 0.000 0.987 225 F HN -0.130 nan 8.300 nan 0.000 0.475 226 F N 0.013 119.849 119.950 -0.190 0.000 2.186 226 F HA -0.191 4.337 4.527 0.002 0.000 0.299 226 F C 2.346 178.060 175.800 -0.144 0.000 1.090 226 F CA 0.644 58.452 58.000 -0.321 0.000 1.307 226 F CB -0.564 38.125 39.000 -0.517 0.000 1.019 226 F HN -0.033 nan 8.300 nan 0.000 0.489 227 I N 0.446 121.059 120.570 0.072 0.000 2.179 227 I HA -0.250 3.921 4.170 0.002 0.000 0.242 227 I C 2.145 178.176 176.117 -0.143 0.000 1.088 227 I CA 1.744 62.991 61.300 -0.089 0.000 1.357 227 I CB -1.159 36.520 38.000 -0.535 0.000 1.051 227 I HN 0.264 nan 8.210 nan 0.000 0.409 228 E N 0.074 120.157 120.200 -0.194 0.000 2.152 228 E HA -0.145 4.206 4.350 0.002 0.000 0.192 228 E C 1.967 178.431 176.600 -0.227 0.000 0.983 228 E CA 1.700 57.991 56.400 -0.181 0.000 0.818 228 E CB -0.042 29.566 29.700 -0.153 0.000 0.758 228 E HN 0.575 nan 8.360 nan 0.000 0.467 229 T N -3.088 111.215 114.554 -0.420 0.000 3.067 229 T HA 0.168 4.519 4.350 0.002 0.000 0.261 229 T C 1.649 176.230 174.700 -0.199 0.000 1.110 229 T CA 0.495 62.369 62.100 -0.376 0.000 1.113 229 T CB 0.426 68.716 68.868 -0.963 0.000 0.917 229 T HN 0.277 nan 8.240 nan 0.000 0.499 230 G N 1.165 109.863 108.800 -0.169 0.000 2.157 230 G HA2 -0.198 3.763 3.960 0.002 0.000 0.248 230 G HA3 -0.198 3.763 3.960 0.002 0.000 0.248 230 G C -0.063 174.838 174.900 0.001 0.000 0.979 230 G CA 0.162 45.238 45.100 -0.040 0.000 0.650 230 G HN 0.623 nan 8.290 nan 0.000 0.529 231 L N -0.051 121.127 121.223 -0.076 0.000 2.439 231 L HA 0.434 4.775 4.340 0.002 0.000 0.259 231 L C 0.734 177.766 176.870 0.270 0.000 1.129 231 L CA -0.824 54.043 54.840 0.044 0.000 0.803 231 L CB 0.705 42.687 42.059 -0.127 0.000 1.161 231 L HN 0.160 nan 8.230 nan 0.000 0.462 232 N N 0.447 119.242 118.700 0.158 0.000 2.473 232 N HA 0.190 4.931 4.740 0.002 0.000 0.291 232 N C -0.781 174.261 175.510 -0.781 0.000 1.083 232 N CA -0.648 52.405 53.050 0.006 0.000 0.951 232 N CB 1.301 39.885 38.487 0.161 0.000 1.164 232 N HN 0.399 nan 8.380 nan 0.000 0.480 233 K N 3.479 122.784 120.400 -1.825 0.000 2.316 233 K HA 0.214 4.535 4.320 0.002 0.000 0.289 233 K C -2.275 173.748 176.600 -0.963 0.000 1.070 233 K CA -1.605 53.421 56.287 -2.101 0.000 0.928 233 K CB 0.565 31.717 32.500 -2.247 0.000 1.039 233 K HN 0.334 nan 8.250 nan 0.000 0.480 234 P HA 0.065 nan 4.420 nan 0.000 0.274 234 P C -0.606 176.559 177.300 -0.225 0.000 1.231 234 P CA -0.197 62.730 63.100 -0.288 0.000 0.790 234 P CB 0.875 32.477 31.700 -0.163 0.000 0.951 235 D N -0.049 120.278 120.400 -0.123 0.000 2.312 235 D HA -0.007 4.634 4.640 0.002 0.000 0.211 235 D C 0.075 176.341 176.300 -0.056 0.000 0.964 235 D CA 1.330 55.285 54.000 -0.075 0.000 0.877 235 D CB 0.004 40.784 40.800 -0.034 0.000 0.924 235 D HN 0.335 nan 8.370 nan 0.000 0.515 236 N N 0.371 119.038 118.700 -0.055 0.000 2.410 236 N HA 0.368 5.109 4.740 0.002 0.000 0.287 236 N C -0.861 174.634 175.510 -0.026 0.000 1.044 236 N CA -0.323 52.708 53.050 -0.031 0.000 0.881 236 N CB 2.376 40.853 38.487 -0.017 0.000 1.405 236 N HN -0.074 nan 8.380 nan 0.000 0.490 237 I N 1.086 121.649 120.570 -0.012 0.000 2.499 237 I HA 0.182 4.353 4.170 0.002 0.000 0.288 237 I C 0.172 176.301 176.117 0.019 0.000 1.048 237 I CA -0.562 60.740 61.300 0.004 0.000 1.062 237 I CB 2.187 40.195 38.000 0.013 0.000 1.238 237 I HN 0.167 nan 8.210 nan 0.000 0.426 238 T N 4.312 118.875 114.554 0.015 0.000 2.834 238 T HA 0.094 4.445 4.350 0.002 0.000 0.298 238 T C 0.398 175.141 174.700 0.071 0.000 0.966 238 T CA -0.093 62.026 62.100 0.031 0.000 1.141 238 T CB 0.298 69.164 68.868 -0.004 0.000 0.905 238 T HN 0.526 nan 8.240 nan 0.000 0.535 239 S N 3.076 118.839 115.700 0.106 0.000 2.537 239 S HA 0.078 4.549 4.470 0.002 0.000 0.286 239 S C -0.108 174.642 174.600 0.251 0.000 1.299 239 S CA -0.550 57.748 58.200 0.163 0.000 1.067 239 S CB -0.067 63.215 63.200 0.136 0.000 0.864 239 S HN 0.615 nan 8.310 nan 0.000 0.494 240 Y N 2.868 123.296 120.300 0.213 0.000 2.610 240 Y HA 0.180 4.731 4.550 0.002 0.000 0.332 240 Y C 0.136 176.254 175.900 0.363 0.000 1.201 240 Y CA 0.108 58.407 58.100 0.331 0.000 1.465 240 Y CB 0.457 39.162 38.460 0.408 0.000 1.283 240 Y HN 0.541 nan 8.280 nan 0.000 0.563 241 D N 4.145 124.384 120.400 -0.268 0.000 2.476 241 D HA 0.096 4.737 4.640 0.002 0.000 0.251 241 D C 0.390 176.280 176.300 -0.684 0.000 1.291 241 D CA -0.133 53.629 54.000 -0.397 0.000 0.939 241 D CB 1.934 42.586 40.800 -0.246 0.000 1.221 241 D HN 0.687 nan 8.370 nan 0.000 0.567 242 S N 2.253 117.616 115.700 -0.562 0.000 2.380 242 S HA -0.228 4.242 4.470 0.002 0.000 0.229 242 S C 1.889 176.456 174.600 -0.055 0.000 1.043 242 S CA 2.421 60.505 58.200 -0.192 0.000 1.038 242 S CB -0.033 63.236 63.200 0.114 0.000 0.872 242 S HN 0.610 nan 8.310 nan 0.000 0.456 243 S N 0.163 115.773 115.700 -0.151 0.000 2.442 243 S HA 0.008 4.479 4.470 0.002 0.000 0.236 243 S C 1.588 175.833 174.600 -0.591 0.000 1.007 243 S CA 0.880 58.962 58.200 -0.197 0.000 0.965 243 S CB -0.274 62.825 63.200 -0.169 0.000 0.773 243 S HN 0.623 nan 8.310 nan 0.000 0.504 244 K N -0.418 119.616 120.400 -0.608 0.000 2.350 244 K HA 0.195 4.516 4.320 0.002 0.000 0.196 244 K C 0.991 177.249 176.600 -0.569 0.000 1.084 244 K CA 0.518 56.338 56.287 -0.779 0.000 0.967 244 K CB 0.116 32.054 32.500 -0.936 0.000 0.950 244 K HN 0.463 nan 8.250 nan 0.000 0.512 245 H N -0.770 118.248 119.070 -0.086 0.000 2.784 245 H HA 0.083 4.640 4.556 0.002 0.000 0.273 245 H C -0.028 175.515 175.328 0.358 0.000 1.112 245 H CA -0.280 55.846 56.048 0.130 0.000 1.162 245 H CB -0.063 29.751 29.762 0.087 0.000 1.586 245 H HN 0.136 nan 8.280 nan 0.000 0.548 246 H N 1.947 121.216 119.070 0.332 0.000 3.157 246 H HA -0.139 4.418 4.556 0.001 0.000 0.299 246 H C 0.973 176.374 175.328 0.122 0.000 0.961 246 H CA 0.437 56.659 56.048 0.290 0.000 1.428 246 H CB 0.369 30.254 29.762 0.206 0.000 1.459 246 H HN 0.475 nan 8.280 nan 0.000 0.566 247 Y N 4.124 124.128 120.300 -0.493 0.000 2.483 247 Y HA -0.133 4.418 4.550 0.001 0.000 0.291 247 Y C 1.522 177.215 175.900 -0.346 0.000 1.143 247 Y CA 1.058 58.607 58.100 -0.919 0.000 1.289 247 Y CB 0.090 37.368 38.460 -1.971 0.000 0.983 247 Y HN 0.340 nan 8.280 nan 0.000 0.556 248 K N 0.508 120.632 120.400 -0.458 0.000 2.329 248 K HA 0.104 4.425 4.320 0.002 0.000 0.198 248 K C 1.224 177.660 176.600 -0.272 0.000 1.085 248 K CA 0.849 56.844 56.287 -0.486 0.000 0.961 248 K CB 0.061 32.249 32.500 -0.521 0.000 0.971 248 K HN 0.229 nan 8.250 nan 0.000 0.502 249 N N 0.071 118.626 118.700 -0.241 0.000 2.424 249 N HA -0.028 4.713 4.740 0.002 0.000 0.178 249 N C -0.317 174.679 175.510 -0.857 0.000 1.060 249 N CA 0.686 53.383 53.050 -0.588 0.000 0.901 249 N CB 0.321 38.344 38.487 -0.774 0.000 0.979 249 N HN 0.249 nan 8.380 nan 0.000 0.451 250 H N -0.684 118.401 119.070 0.025 0.000 2.823 250 H HA 0.306 4.864 4.556 0.002 0.000 0.222 250 H C 0.509 175.900 175.328 0.104 0.000 1.414 250 H CA -0.387 55.690 56.048 0.049 0.000 1.289 250 H CB 0.401 30.198 29.762 0.059 0.000 1.970 250 H HN -0.073 nan 8.280 nan 0.000 0.517 251 S N 0.591 116.344 115.700 0.089 0.000 2.368 251 S HA -0.227 4.244 4.470 0.002 0.000 0.226 251 S C 1.941 176.663 174.600 0.203 0.000 1.044 251 S CA 1.659 59.929 58.200 0.117 0.000 1.062 251 S CB 0.197 63.411 63.200 0.024 0.000 0.931 251 S HN 0.594 nan 8.310 nan 0.000 0.440 252 E N 0.489 120.774 120.200 0.142 0.000 2.033 252 E HA -0.165 4.186 4.350 0.002 0.000 0.199 252 E C 2.460 179.154 176.600 0.157 0.000 1.011 252 E CA 1.177 57.651 56.400 0.123 0.000 0.815 252 E CB -0.646 29.107 29.700 0.088 0.000 0.755 252 E HN 0.590 nan 8.360 nan 0.000 0.451 253 G N 0.899 109.817 108.800 0.197 0.000 2.442 253 G HA2 -0.296 3.665 3.960 0.002 0.000 0.219 253 G HA3 -0.296 3.665 3.960 0.002 0.000 0.219 253 G C 1.367 176.447 174.900 0.300 0.000 1.141 253 G CA 0.746 45.987 45.100 0.237 0.000 0.763 253 G HN 0.200 nan 8.290 nan 0.000 0.554 254 F N 1.823 121.869 119.950 0.160 0.000 2.026 254 F HA -0.101 4.427 4.527 0.002 0.000 0.296 254 F C 2.698 178.513 175.800 0.024 0.000 1.133 254 F CA 2.097 60.153 58.000 0.094 0.000 1.188 254 F CB -0.179 38.862 39.000 0.068 0.000 0.968 254 F HN 0.087 nan 8.300 nan 0.000 0.476 255 E N 0.635 120.881 120.200 0.076 0.000 2.130 255 E HA -0.237 4.114 4.350 0.002 0.000 0.196 255 E C 2.354 178.884 176.600 -0.116 0.000 0.998 255 E CA 1.302 57.663 56.400 -0.066 0.000 0.806 255 E CB -1.015 28.723 29.700 0.064 0.000 0.738 255 E HN 0.524 nan 8.360 nan 0.000 0.459 256 A N 1.262 124.057 122.820 -0.042 0.000 1.969 256 A HA -0.094 4.227 4.320 0.002 0.000 0.218 256 A C 2.249 179.768 177.584 -0.107 0.000 1.169 256 A CA 0.847 52.858 52.037 -0.044 0.000 0.635 256 A CB -0.519 18.491 19.000 0.017 0.000 0.810 256 A HN 0.252 nan 8.150 nan 0.000 0.445 257 L N -0.265 120.850 121.223 -0.180 0.000 2.072 257 L HA -0.105 4.236 4.340 0.002 0.000 0.205 257 L C 2.399 179.102 176.870 -0.278 0.000 1.079 257 L CA 1.386 56.058 54.840 -0.280 0.000 0.752 257 L CB -0.288 41.486 42.059 -0.474 0.000 0.906 257 L HN 0.266 nan 8.230 nan 0.000 0.436 258 V N 0.447 120.131 119.914 -0.383 0.000 2.261 258 V HA -0.336 3.785 4.120 0.002 0.000 0.246 258 V C 2.556 178.492 176.094 -0.263 0.000 1.047 258 V CA 2.225 64.294 62.300 -0.384 0.000 1.015 258 V CB -0.602 30.916 31.823 -0.508 0.000 0.642 258 V HN 0.468 nan 8.190 nan 0.000 0.446 259 K N 0.164 120.442 120.400 -0.202 0.000 2.020 259 K HA -0.295 4.026 4.320 0.002 0.000 0.212 259 K C 2.286 178.824 176.600 -0.102 0.000 1.050 259 K CA 2.311 58.519 56.287 -0.132 0.000 0.929 259 K CB -0.289 32.158 32.500 -0.089 0.000 0.714 259 K HN 0.598 nan 8.250 nan 0.000 0.443 260 E N -0.581 119.562 120.200 -0.095 0.000 2.110 260 E HA -0.173 4.178 4.350 0.002 0.000 0.193 260 E C 1.482 178.049 176.600 -0.054 0.000 0.988 260 E CA 1.741 58.103 56.400 -0.063 0.000 0.804 260 E CB 0.018 29.683 29.700 -0.059 0.000 0.745 260 E HN 0.349 nan 8.360 nan 0.000 0.458 261 T N 0.580 115.086 114.554 -0.079 0.000 2.737 261 T HA -0.074 4.277 4.350 0.002 0.000 0.265 261 T C 1.876 176.581 174.700 0.009 0.000 1.038 261 T CA 1.189 63.269 62.100 -0.033 0.000 1.144 261 T CB -0.189 68.645 68.868 -0.057 0.000 0.866 261 T HN 0.193 nan 8.240 nan 0.000 0.434 262 R N 1.037 121.484 120.500 -0.090 0.000 2.091 262 R HA -0.091 4.249 4.340 0.002 0.000 0.238 262 R C 2.551 178.874 176.300 0.038 0.000 1.136 262 R CA 1.512 57.574 56.100 -0.063 0.000 0.959 262 R CB -0.229 29.954 30.300 -0.196 0.000 0.856 262 R HN 0.555 nan 8.270 nan 0.000 0.437 263 E N 0.364 120.564 120.200 -0.000 0.000 2.072 263 E HA -0.159 4.192 4.350 0.002 0.000 0.191 263 E C 2.078 178.695 176.600 0.028 0.000 0.985 263 E CA 1.040 57.448 56.400 0.015 0.000 0.801 263 E CB -0.112 29.585 29.700 -0.005 0.000 0.750 263 E HN 0.363 nan 8.360 nan 0.000 0.452 264 A N 1.070 123.904 122.820 0.023 0.000 1.908 264 A HA -0.162 4.159 4.320 0.002 0.000 0.218 264 A C 2.512 180.111 177.584 0.026 0.000 1.181 264 A CA 1.244 53.289 52.037 0.014 0.000 0.627 264 A CB -0.690 18.311 19.000 0.002 0.000 0.818 264 A HN 0.111 nan 8.150 nan 0.000 0.445 265 V N -0.437 119.532 119.914 0.092 0.000 2.261 265 V HA -0.239 3.882 4.120 0.002 0.000 0.246 265 V C 2.751 178.902 176.094 0.095 0.000 1.047 265 V CA 2.520 64.896 62.300 0.126 0.000 1.015 265 V CB -1.330 30.707 31.823 0.357 0.000 0.642 265 V HN 0.601 nan 8.190 nan 0.000 0.446 266 T N 0.635 115.255 114.554 0.110 0.000 2.699 266 T HA -0.193 4.158 4.350 0.002 0.000 0.268 266 T C 1.635 176.368 174.700 0.054 0.000 1.036 266 T CA 1.773 63.924 62.100 0.084 0.000 1.147 266 T CB -0.397 68.516 68.868 0.075 0.000 0.862 266 T HN 0.429 nan 8.240 nan 0.000 0.446 267 N N 1.272 119.995 118.700 0.037 0.000 2.515 267 N HA 0.187 4.928 4.740 0.002 0.000 0.185 267 N C 0.419 175.939 175.510 0.017 0.000 1.109 267 N CA 0.041 53.105 53.050 0.024 0.000 0.903 267 N CB -0.192 38.304 38.487 0.015 0.000 0.969 267 N HN 0.424 nan 8.380 nan 0.000 0.450 268 A N 1.247 124.072 122.820 0.009 0.000 2.354 268 A HA 0.281 4.602 4.320 0.002 0.000 0.269 268 A C 0.726 178.335 177.584 0.043 0.000 1.109 268 A CA -0.675 51.359 52.037 -0.005 0.000 0.800 268 A CB 0.298 19.242 19.000 -0.093 0.000 1.045 268 A HN 0.454 nan 8.150 nan 0.000 0.489 269 N N 0.247 118.987 118.700 0.068 0.000 2.538 269 N HA 0.309 5.050 4.740 0.002 0.000 0.292 269 N C -0.678 174.949 175.510 0.196 0.000 1.262 269 N CA -0.155 52.952 53.050 0.096 0.000 0.976 269 N CB 0.736 39.261 38.487 0.062 0.000 1.161 269 N HN 0.536 nan 8.380 nan 0.000 0.598 270 D N -1.182 119.298 120.400 0.134 0.000 2.395 270 D HA 0.105 4.746 4.640 0.002 0.000 0.226 270 D C 0.555 176.781 176.300 -0.125 0.000 1.146 270 D CA -0.288 53.755 54.000 0.071 0.000 0.830 270 D CB 0.187 40.966 40.800 -0.036 0.000 0.958 270 D HN 0.353 nan 8.370 nan 0.000 0.501 271 S N 0.440 116.158 115.700 0.030 0.000 2.399 271 S HA -0.105 4.366 4.470 0.002 0.000 0.231 271 S C 1.491 176.064 174.600 -0.044 0.000 1.022 271 S CA 1.093 59.284 58.200 -0.015 0.000 0.983 271 S CB -0.495 62.732 63.200 0.045 0.000 0.803 271 S HN 0.681 nan 8.310 nan 0.000 0.480 272 W N 2.383 123.655 121.300 -0.046 0.000 2.331 272 W HA -0.098 4.563 4.660 0.002 0.000 0.291 272 W C 1.167 177.678 176.519 -0.015 0.000 1.214 272 W CA 0.847 58.167 57.345 -0.043 0.000 1.228 272 W CB -0.992 28.416 29.460 -0.087 0.000 1.135 272 W HN 0.270 nan 8.180 nan 0.000 0.537 273 K N 0.792 120.539 120.400 -1.088 0.000 2.160 273 K HA -0.174 4.147 4.320 0.002 0.000 0.206 273 K C 2.169 178.564 176.600 -0.342 0.000 1.047 273 K CA 2.688 58.412 56.287 -0.940 0.000 0.930 273 K CB -0.600 31.349 32.500 -0.919 0.000 0.720 273 K HN 0.287 nan 8.250 nan 0.000 0.450 274 T N -1.242 113.179 114.554 -0.221 0.000 3.160 274 T HA 0.029 4.380 4.350 0.002 0.000 0.257 274 T C 0.987 175.668 174.700 -0.032 0.000 1.147 274 T CA 0.525 62.564 62.100 -0.100 0.000 1.064 274 T CB 0.016 68.839 68.868 -0.075 0.000 0.949 274 T HN 0.146 nan 8.240 nan 0.000 0.526 275 K N 1.533 121.935 120.400 0.003 0.000 2.536 275 K HA 0.183 4.504 4.320 0.002 0.000 0.203 275 K C 0.361 177.029 176.600 0.114 0.000 1.063 275 K CA -0.235 56.087 56.287 0.060 0.000 1.063 275 K CB 0.979 33.526 32.500 0.078 0.000 0.843 275 K HN 0.468 nan 8.250 nan 0.000 0.521 276 T N -2.112 112.528 114.554 0.144 0.000 2.856 276 T HA 0.063 4.414 4.350 0.002 0.000 0.306 276 T C 1.604 176.394 174.700 0.149 0.000 1.062 276 T CA -0.679 61.565 62.100 0.240 0.000 1.083 276 T CB 1.287 70.405 68.868 0.417 0.000 0.984 276 T HN -0.180 nan 8.240 nan 0.000 0.542 277 V N 1.338 121.342 119.914 0.151 0.000 2.270 277 V HA -0.032 4.089 4.120 0.002 0.000 0.245 277 V C 1.523 177.614 176.094 -0.004 0.000 1.043 277 V CA 1.498 63.840 62.300 0.071 0.000 1.014 277 V CB -0.747 31.121 31.823 0.075 0.000 0.645 277 V HN 0.820 nan 8.190 nan 0.000 0.447 278 K N 0.277 120.632 120.400 -0.075 0.000 2.098 278 K HA 0.366 4.687 4.320 0.002 0.000 0.244 278 K C -0.250 176.127 176.600 -0.373 0.000 1.014 278 K CA -0.678 55.428 56.287 -0.301 0.000 0.917 278 K CB 0.607 32.773 32.500 -0.557 0.000 1.072 278 K HN -0.066 nan 8.250 nan 0.000 0.477 279 K N 1.839 122.026 120.400 -0.355 0.000 2.240 279 K HA 0.217 4.538 4.320 0.002 0.000 0.271 279 K C -1.627 174.798 176.600 -0.292 0.000 1.018 279 K CA -0.108 56.052 56.287 -0.211 0.000 0.874 279 K CB 0.228 32.660 32.500 -0.114 0.000 1.098 279 K HN 0.341 nan 8.250 nan 0.000 0.458 280 Y N 2.025 122.317 120.300 -0.013 0.000 2.419 280 Y HA 0.507 5.058 4.550 0.002 0.000 0.328 280 Y C 1.303 177.190 175.900 -0.022 0.000 1.162 280 Y CA 0.035 58.128 58.100 -0.011 0.000 1.174 280 Y CB 1.610 40.064 38.460 -0.010 0.000 1.228 280 Y HN 0.872 nan 8.280 nan 0.000 0.473 281 G N 0.000 108.890 108.800 0.150 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 281 G CA 0.000 45.142 45.100 0.070 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925