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 3e38_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXAQRRNEIQ VPDLDGYTTL KCDFHXHSVF DATA SEQUENCE SDGLVWPTVR VDEAYRDGLD AISLTEHIEY RPHKQDVVSD HNRSFDLCRE DATA SEQUENCE QAEKLGILLI KGSEITRAXA PGHFNAIFLS DSNPLEQKDY KDAFREAKKQ DATA SEQUENCE GAFXFWNHPG WDSQQPDTTK WWPEHTALYQ EGCXHGIEVA NGHLYXPEAI DATA SEQUENCE QWCLDKNLTX IGTSDIHQPI QTDYDFEKGE HRTXTFVFAK ERSLQGIREA DATA SEQUENCE LDNRRTAAYF HELLIGREDL LRPFFEKCVK IEEVSRNEQG VTLSITNVTD DATA SEQUENCE LVLKLKKTAH DTLLVYFRDX TLKPHTRYTV RIGFKQGIKG GDVNFEVTNF DATA SEQUENCE IVAPDKGLKY TISL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.894 174.900 -0.009 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 23 Q N 1.348 121.178 119.800 0.049 0.000 2.340 23 Q HA 0.755 5.095 4.340 0.000 0.000 0.259 23 Q C -0.225 175.897 176.000 0.204 0.000 0.964 23 Q CA -0.272 55.609 55.803 0.132 0.000 0.900 23 Q CB 1.105 29.869 28.738 0.044 0.000 1.228 23 Q HN 0.997 nan 8.270 nan 0.000 0.449 24 R N 1.529 122.149 120.500 0.200 0.000 2.513 24 R HA 0.626 4.966 4.340 0.000 0.000 0.301 24 R C -0.973 175.288 176.300 -0.065 0.000 0.968 24 R CA -0.601 55.546 56.100 0.079 0.000 0.872 24 R CB 1.434 31.744 30.300 0.017 0.000 1.177 24 R HN 0.748 nan 8.270 nan 0.000 0.444 25 R N 3.152 123.524 120.500 -0.212 0.000 2.445 25 R HA 0.344 4.684 4.340 0.000 0.000 0.308 25 R C -1.123 175.033 176.300 -0.239 0.000 0.961 25 R CA -0.651 55.191 56.100 -0.431 0.000 0.862 25 R CB 1.046 30.917 30.300 -0.716 0.000 1.144 25 R HN 0.591 nan 8.270 nan 0.000 0.447 26 N N 3.864 122.435 118.700 -0.215 0.000 2.546 26 N HA 0.102 4.842 4.740 0.000 0.000 0.238 26 N C -1.001 174.440 175.510 -0.115 0.000 0.984 26 N CA -0.404 52.566 53.050 -0.134 0.000 0.935 26 N CB 1.443 39.862 38.487 -0.113 0.000 1.122 26 N HN 0.512 nan 8.380 nan 0.000 0.510 27 E N 1.338 121.479 120.200 -0.098 0.000 2.415 27 E HA 0.141 4.491 4.350 0.000 0.000 0.262 27 E C 0.411 176.993 176.600 -0.030 0.000 1.038 27 E CA 0.079 56.435 56.400 -0.074 0.000 0.921 27 E CB 1.560 31.222 29.700 -0.064 0.000 0.950 27 E HN 0.433 nan 8.360 nan 0.000 0.438 28 I N 2.890 123.447 120.570 -0.021 0.000 2.291 28 I HA 0.035 4.205 4.170 0.000 0.000 0.290 28 I C 0.574 176.681 176.117 -0.015 0.000 1.050 28 I CA -0.113 61.194 61.300 0.012 0.000 1.245 28 I CB 0.346 38.365 38.000 0.032 0.000 1.405 28 I HN 0.089 nan 8.210 nan 0.000 0.478 29 Q N 6.756 126.574 119.800 0.031 0.000 2.452 29 Q HA 0.323 4.663 4.340 0.000 0.000 0.230 29 Q C -0.559 175.443 176.000 0.002 0.000 1.180 29 Q CA -0.294 55.532 55.803 0.039 0.000 0.914 29 Q CB 0.753 29.577 28.738 0.143 0.000 1.408 29 Q HN 0.622 nan 8.270 nan 0.000 0.520 30 V N -0.380 119.495 119.914 -0.066 0.000 3.102 30 V HA 0.749 4.869 4.120 0.000 0.000 0.312 30 V C -2.665 173.377 176.094 -0.088 0.000 1.135 30 V CA -2.468 59.775 62.300 -0.096 0.000 1.022 30 V CB 1.560 33.300 31.823 -0.138 0.000 1.056 30 V HN 0.412 nan 8.190 nan 0.000 0.436 31 P HA 0.537 nan 4.420 nan 0.000 0.284 31 P C -1.447 175.911 177.300 0.096 0.000 1.292 31 P CA -0.239 62.811 63.100 -0.083 0.000 0.800 31 P CB 0.673 32.242 31.700 -0.218 0.000 1.188 32 D N -0.147 120.309 120.400 0.092 0.000 2.256 32 D HA 0.357 4.997 4.640 0.000 0.000 0.246 32 D C 0.155 176.558 176.300 0.172 0.000 1.042 32 D CA -0.336 53.774 54.000 0.184 0.000 0.841 32 D CB 1.282 42.158 40.800 0.127 0.000 1.223 32 D HN 0.200 nan 8.370 nan 0.000 0.470 33 L N 1.391 122.754 121.223 0.234 0.000 2.452 33 L HA 0.099 4.439 4.340 0.000 0.000 0.267 33 L C 0.567 177.542 176.870 0.175 0.000 1.188 33 L CA -0.510 54.429 54.840 0.165 0.000 0.821 33 L CB 0.410 42.520 42.059 0.085 0.000 1.102 33 L HN 0.167 nan 8.230 nan 0.000 0.470 34 D N 1.912 122.377 120.400 0.109 0.000 2.531 34 D HA 0.155 4.795 4.640 0.000 0.000 0.239 34 D C 1.055 177.326 176.300 -0.049 0.000 1.144 34 D CA 1.441 55.464 54.000 0.038 0.000 0.869 34 D CB 0.972 41.786 40.800 0.024 0.000 1.160 34 D HN 0.806 nan 8.370 nan 0.000 0.484 35 G N 1.641 110.348 108.800 -0.156 0.000 2.253 35 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 35 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 35 G C -0.094 174.463 174.900 -0.573 0.000 0.998 35 G CA 0.167 45.011 45.100 -0.427 0.000 0.621 35 G HN 0.467 nan 8.290 nan 0.000 0.524 36 Y N -0.065 120.276 120.300 0.069 0.000 2.562 36 Y HA 0.732 5.282 4.550 0.000 0.000 0.343 36 Y C 0.463 176.434 175.900 0.118 0.000 1.025 36 Y CA -0.360 57.805 58.100 0.108 0.000 1.082 36 Y CB 2.070 40.629 38.460 0.164 0.000 1.264 36 Y HN 0.078 nan 8.280 nan 0.000 0.478 37 T N 1.098 115.828 114.554 0.292 0.000 2.771 37 T HA 0.341 4.691 4.350 0.000 0.000 0.281 37 T C -0.584 174.219 174.700 0.171 0.000 0.982 37 T CA -0.520 61.690 62.100 0.184 0.000 0.978 37 T CB 0.101 69.032 68.868 0.106 0.000 0.930 37 T HN 0.645 nan 8.240 nan 0.000 0.447 38 T N 6.880 121.515 114.554 0.135 0.000 2.752 38 T HA 0.375 4.725 4.350 0.000 0.000 0.295 38 T C -0.046 174.587 174.700 -0.113 0.000 0.923 38 T CA -0.141 61.954 62.100 -0.007 0.000 1.112 38 T CB -0.256 68.609 68.868 -0.004 0.000 0.884 38 T HN 0.435 nan 8.240 nan 0.000 0.525 39 L N 3.712 124.847 121.223 -0.147 0.000 2.325 39 L HA 0.550 4.890 4.340 0.000 0.000 0.278 39 L C 0.025 176.831 176.870 -0.108 0.000 1.023 39 L CA -1.173 53.608 54.840 -0.098 0.000 0.811 39 L CB 1.366 43.405 42.059 -0.033 0.000 1.249 39 L HN 0.383 nan 8.230 nan 0.000 0.431 40 K N 2.173 122.535 120.400 -0.063 0.000 2.316 40 K HA 0.524 4.844 4.320 0.000 0.000 0.267 40 K C -1.272 175.285 176.600 -0.072 0.000 1.025 40 K CA -0.167 56.130 56.287 0.016 0.000 0.896 40 K CB 1.192 33.732 32.500 0.068 0.000 1.124 40 K HN 0.440 nan 8.250 nan 0.000 0.451 41 C N 1.163 120.356 119.300 -0.177 0.000 2.634 41 C HA 0.523 4.983 4.460 0.000 0.000 0.313 41 C C -0.788 173.855 174.990 -0.577 0.000 1.198 41 C CA -0.897 57.838 59.018 -0.471 0.000 1.605 41 C CB 1.478 28.719 27.740 -0.832 0.000 2.196 41 C HN 0.743 nan 8.230 nan 0.000 0.486 42 D N 0.343 120.415 120.400 -0.547 0.000 2.440 42 D HA 0.466 5.106 4.640 0.000 0.000 0.252 42 D C -0.501 175.658 176.300 -0.235 0.000 1.180 42 D CA -0.463 53.351 54.000 -0.309 0.000 0.894 42 D CB 0.443 41.176 40.800 -0.110 0.000 1.111 42 D HN 0.384 nan 8.370 nan 0.000 0.544 43 F N 2.048 122.062 119.950 0.106 0.000 2.645 43 F HA 0.298 4.825 4.527 0.000 0.000 0.300 43 F C 0.841 176.808 175.800 0.278 0.000 1.115 43 F CA -0.205 57.897 58.000 0.170 0.000 1.355 43 F CB -0.264 38.855 39.000 0.200 0.000 1.026 43 F HN 0.450 nan 8.300 nan 0.000 0.536 47 S N -0.486 115.314 115.700 0.165 0.000 2.810 47 S HA 0.380 4.850 4.470 0.000 0.000 0.315 47 S C 1.151 175.893 174.600 0.237 0.000 1.138 47 S CA -0.102 58.202 58.200 0.173 0.000 0.889 47 S CB 1.199 64.469 63.200 0.116 0.000 1.236 47 S HN 0.513 nan 8.310 nan 0.000 0.548 48 V N -1.508 118.546 119.914 0.232 0.000 3.383 48 V HA 0.148 4.268 4.120 0.000 0.000 0.272 48 V C 1.236 177.420 176.094 0.150 0.000 1.181 48 V CA 1.151 63.594 62.300 0.238 0.000 1.171 48 V CB -1.727 30.138 31.823 0.070 0.000 0.800 48 V HN 0.703 nan 8.190 nan 0.000 0.515 49 F N 1.536 121.531 119.950 0.075 0.000 2.789 49 F HA 0.198 4.725 4.527 0.000 0.000 0.300 49 F C 1.825 177.652 175.800 0.045 0.000 1.132 49 F CA 0.719 58.732 58.000 0.021 0.000 1.404 49 F CB 0.113 39.070 39.000 -0.072 0.000 1.114 49 F HN 0.475 nan 8.300 nan 0.000 0.584 50 S N -1.161 114.654 115.700 0.191 0.000 4.107 50 S HA 0.137 4.607 4.470 0.000 0.000 0.196 50 S C 0.653 175.208 174.600 -0.075 0.000 1.125 50 S CA 0.119 58.385 58.200 0.109 0.000 1.614 50 S CB -0.098 63.293 63.200 0.318 0.000 1.234 50 S HN 0.116 nan 8.310 nan 0.000 0.799 51 D N 1.410 121.843 120.400 0.056 0.000 2.395 51 D HA 0.274 4.914 4.640 0.000 0.000 0.213 51 D C 0.908 177.367 176.300 0.264 0.000 1.110 51 D CA 0.056 54.064 54.000 0.014 0.000 0.835 51 D CB -0.558 40.343 40.800 0.168 0.000 0.965 51 D HN 0.590 nan 8.370 nan 0.000 0.505 52 G N 0.241 109.186 108.800 0.243 0.000 2.667 52 G HA2 0.373 4.333 3.960 0.000 0.000 0.250 52 G HA3 0.373 4.333 3.960 0.000 0.000 0.250 52 G C 0.403 175.487 174.900 0.306 0.000 1.212 52 G CA -0.532 44.722 45.100 0.257 0.000 0.874 52 G HN 0.246 nan 8.290 nan 0.000 0.561 53 L N -0.180 121.195 121.223 0.253 0.000 3.016 53 L HA 0.248 4.588 4.340 0.000 0.000 0.267 53 L C 0.205 177.181 176.870 0.176 0.000 1.182 53 L CA -0.180 54.785 54.840 0.209 0.000 0.997 53 L CB 0.532 42.702 42.059 0.185 0.000 1.354 53 L HN 0.408 nan 8.230 nan 0.000 0.569 54 V N -4.846 115.185 119.914 0.195 0.000 2.914 54 V HA 0.450 4.570 4.120 0.000 0.000 0.314 54 V C -0.489 175.767 176.094 0.271 0.000 1.084 54 V CA -0.978 61.451 62.300 0.215 0.000 0.963 54 V CB 2.061 33.997 31.823 0.189 0.000 1.025 54 V HN 0.219 nan 8.190 nan 0.000 0.432 55 W N 3.430 124.796 121.300 0.110 0.000 2.193 55 W HA 0.266 4.926 4.660 0.000 0.000 0.338 55 W C -2.065 174.536 176.519 0.137 0.000 1.310 55 W CA -1.124 56.307 57.345 0.144 0.000 1.243 55 W CB 1.722 31.244 29.460 0.104 0.000 1.165 55 W HN 0.566 nan 8.180 nan 0.000 0.566 56 P HA -0.191 nan 4.420 nan 0.000 0.219 56 P C 1.661 178.905 177.300 -0.094 0.000 1.146 56 P CA 2.813 65.755 63.100 -0.264 0.000 0.808 56 P CB 0.049 31.466 31.700 -0.472 0.000 0.779 57 T N -4.029 110.542 114.554 0.029 0.000 2.962 57 T HA -0.065 4.285 4.350 0.000 0.000 0.270 57 T C 1.731 176.498 174.700 0.112 0.000 1.088 57 T CA 0.715 62.878 62.100 0.105 0.000 1.127 57 T CB -1.392 67.601 68.868 0.209 0.000 0.883 57 T HN -0.100 nan 8.240 nan 0.000 0.493 58 V N 1.637 121.645 119.914 0.157 0.000 2.490 58 V HA -0.105 4.015 4.120 0.000 0.000 0.250 58 V C 2.928 179.080 176.094 0.097 0.000 1.061 58 V CA 1.341 63.722 62.300 0.134 0.000 1.064 58 V CB -0.634 31.287 31.823 0.163 0.000 0.670 58 V HN 0.378 nan 8.190 nan 0.000 0.461 59 R N -0.120 120.424 120.500 0.073 0.000 2.189 59 R HA -0.027 4.313 4.340 0.000 0.000 0.223 59 R C 2.053 178.381 176.300 0.046 0.000 1.092 59 R CA 0.854 56.989 56.100 0.057 0.000 0.989 59 R CB -0.819 29.500 30.300 0.031 0.000 0.876 59 R HN 0.480 nan 8.270 nan 0.000 0.457 60 V N 1.026 120.961 119.914 0.036 0.000 2.446 60 V HA -0.133 3.987 4.120 0.000 0.000 0.244 60 V C 1.645 177.777 176.094 0.064 0.000 1.039 60 V CA 1.493 63.810 62.300 0.029 0.000 1.045 60 V CB -0.297 31.520 31.823 -0.009 0.000 0.681 60 V HN 0.128 nan 8.190 nan 0.000 0.459 61 D N 0.386 120.826 120.400 0.067 0.000 2.123 61 D HA -0.182 4.458 4.640 0.000 0.000 0.196 61 D C 2.163 178.535 176.300 0.119 0.000 0.992 61 D CA 1.420 55.476 54.000 0.093 0.000 0.833 61 D CB -0.094 40.753 40.800 0.078 0.000 0.954 61 D HN 0.556 nan 8.370 nan 0.000 0.455 62 E N 0.672 120.926 120.200 0.089 0.000 2.072 62 E HA -0.094 4.256 4.350 0.000 0.000 0.191 62 E C 2.152 178.784 176.600 0.053 0.000 0.985 62 E CA 0.930 57.371 56.400 0.068 0.000 0.801 62 E CB -0.040 29.712 29.700 0.087 0.000 0.750 62 E HN 0.185 nan 8.360 nan 0.000 0.452 63 A N 0.927 123.788 122.820 0.068 0.000 1.877 63 A HA -0.227 4.093 4.320 0.000 0.000 0.216 63 A C 2.057 179.677 177.584 0.061 0.000 1.186 63 A CA 1.446 53.513 52.037 0.050 0.000 0.620 63 A CB -0.831 18.195 19.000 0.044 0.000 0.822 63 A HN 0.373 nan 8.150 nan 0.000 0.443 64 Y N 0.403 120.692 120.300 -0.019 0.000 2.070 64 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 64 Y C 2.550 178.432 175.900 -0.031 0.000 1.148 64 Y CA 2.417 60.504 58.100 -0.022 0.000 1.125 64 Y CB -0.549 37.900 38.460 -0.018 0.000 0.975 64 Y HN 0.306 nan 8.280 nan 0.000 0.492 65 R N 0.059 120.537 120.500 -0.037 0.000 2.105 65 R HA -0.175 4.165 4.340 0.000 0.000 0.239 65 R C 1.169 177.346 176.300 -0.205 0.000 1.135 65 R CA 2.020 58.029 56.100 -0.151 0.000 0.967 65 R CB -0.328 29.939 30.300 -0.056 0.000 0.861 65 R HN 0.362 nan 8.270 nan 0.000 0.442 66 D N -1.157 119.155 120.400 -0.146 0.000 2.349 66 D HA 0.100 4.740 4.640 0.000 0.000 0.224 66 D C 0.777 177.027 176.300 -0.084 0.000 1.029 66 D CA 1.023 54.952 54.000 -0.117 0.000 0.879 66 D CB 0.491 41.265 40.800 -0.042 0.000 0.906 66 D HN 0.509 nan 8.370 nan 0.000 0.528 67 G N 0.633 109.349 108.800 -0.141 0.000 2.147 67 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 67 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 67 G C 0.239 175.103 174.900 -0.059 0.000 1.005 67 G CA -0.110 44.918 45.100 -0.120 0.000 0.713 67 G HN 0.322 nan 8.290 nan 0.000 0.515 68 L N -0.381 120.817 121.223 -0.041 0.000 2.456 68 L HA 0.401 4.741 4.340 0.000 0.000 0.257 68 L C 0.954 177.815 176.870 -0.015 0.000 1.162 68 L CA -0.423 54.404 54.840 -0.021 0.000 0.808 68 L CB 0.551 42.599 42.059 -0.018 0.000 1.136 68 L HN 0.026 nan 8.230 nan 0.000 0.466 69 D N 0.176 120.564 120.400 -0.020 0.000 2.455 69 D HA 0.264 4.904 4.640 0.000 0.000 0.228 69 D C 0.059 176.362 176.300 0.005 0.000 1.070 69 D CA 0.459 54.459 54.000 -0.001 0.000 0.881 69 D CB 1.317 42.113 40.800 -0.007 0.000 1.087 69 D HN 0.512 nan 8.370 nan 0.000 0.498 70 A N 0.858 123.659 122.820 -0.032 0.000 2.574 70 A HA 0.684 5.004 4.320 0.000 0.000 0.297 70 A C -1.175 176.351 177.584 -0.097 0.000 1.062 70 A CA -0.758 51.262 52.037 -0.029 0.000 0.686 70 A CB 1.428 20.441 19.000 0.021 0.000 1.285 70 A HN 0.126 nan 8.150 nan 0.000 0.403 71 I N -1.913 118.633 120.570 -0.040 0.000 3.102 71 I HA 0.876 5.046 4.170 0.000 0.000 0.310 71 I C -0.748 175.391 176.117 0.036 0.000 1.246 71 I CA -0.693 60.584 61.300 -0.039 0.000 0.979 71 I CB 2.250 40.239 38.000 -0.019 0.000 1.267 71 I HN 0.564 nan 8.210 nan 0.000 0.451 72 S N 3.385 119.127 115.700 0.069 0.000 2.756 72 S HA 0.507 4.978 4.470 0.000 0.000 0.303 72 S C -1.124 173.492 174.600 0.026 0.000 1.135 72 S CA -0.501 57.743 58.200 0.074 0.000 1.066 72 S CB 1.235 64.513 63.200 0.131 0.000 1.008 72 S HN 0.615 nan 8.310 nan 0.000 0.482 73 L N 6.588 127.815 121.223 0.005 0.000 2.363 73 L HA 0.428 4.768 4.340 0.000 0.000 0.286 73 L C 0.591 177.403 176.870 -0.097 0.000 1.106 73 L CA 0.489 55.299 54.840 -0.051 0.000 0.859 73 L CB 0.339 42.375 42.059 -0.038 0.000 1.223 73 L HN 0.747 nan 8.230 nan 0.000 0.446 74 T N 1.371 115.802 114.554 -0.206 0.000 3.355 74 T HA 0.406 4.756 4.350 0.000 0.000 0.376 74 T C 0.122 174.600 174.700 -0.370 0.000 1.683 74 T CA -0.888 61.049 62.100 -0.271 0.000 1.269 74 T CB -0.195 68.477 68.868 -0.327 0.000 1.158 74 T HN 0.474 nan 8.240 nan 0.000 0.703 75 E N 2.475 122.573 120.200 -0.170 0.000 2.398 75 E HA 0.070 4.420 4.350 0.000 0.000 0.263 75 E C 0.460 177.080 176.600 0.033 0.000 1.046 75 E CA -0.171 56.228 56.400 -0.002 0.000 0.908 75 E CB 0.430 30.199 29.700 0.114 0.000 0.963 75 E HN 0.618 nan 8.360 nan 0.000 0.431 76 H N 2.285 121.511 119.070 0.260 0.000 2.848 76 H HA -0.001 4.555 4.556 0.000 0.000 0.341 76 H C 1.365 176.778 175.328 0.142 0.000 1.060 76 H CA -0.034 56.132 56.048 0.197 0.000 1.444 76 H CB 1.000 30.918 29.762 0.259 0.000 1.446 76 H HN 0.362 nan 8.280 nan 0.000 0.583 77 I N 2.273 122.942 120.570 0.166 0.000 2.235 77 I HA -0.150 4.020 4.170 0.000 0.000 0.241 77 I C 1.564 177.774 176.117 0.155 0.000 1.085 77 I CA 1.179 62.499 61.300 0.033 0.000 1.378 77 I CB -0.404 37.489 38.000 -0.177 0.000 1.076 77 I HN 0.536 nan 8.210 nan 0.000 0.415 78 E N -0.803 119.482 120.200 0.142 0.000 2.385 78 E HA -0.083 4.267 4.350 0.000 0.000 0.194 78 E C -0.147 176.574 176.600 0.202 0.000 1.013 78 E CA 0.278 56.760 56.400 0.137 0.000 0.866 78 E CB -0.035 29.710 29.700 0.076 0.000 0.832 78 E HN 0.322 nan 8.360 nan 0.000 0.500 79 Y N 1.090 121.415 120.300 0.041 0.000 2.376 79 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 79 Y C -0.881 175.033 175.900 0.023 0.000 0.970 79 Y CA -1.156 56.918 58.100 -0.044 0.000 1.248 79 Y CB 0.609 38.901 38.460 -0.281 0.000 1.117 79 Y HN -0.276 nan 8.280 nan 0.000 0.476 80 R N 7.512 127.844 120.500 -0.281 0.000 2.629 80 R HA 0.236 4.576 4.340 0.000 0.000 0.275 80 R C -2.376 173.686 176.300 -0.397 0.000 1.719 80 R CA -1.469 54.455 56.100 -0.294 0.000 1.472 80 R CB 1.022 31.280 30.300 -0.070 0.000 1.237 80 R HN 0.433 nan 8.270 nan 0.000 0.589 81 P HA -0.078 nan 4.420 nan 0.000 0.242 81 P C 0.160 177.312 177.300 -0.247 0.000 1.197 81 P CA 0.921 63.738 63.100 -0.471 0.000 0.765 81 P CB 0.229 31.585 31.700 -0.574 0.000 0.936 82 H N -0.086 118.898 119.070 -0.143 0.000 2.549 82 H HA 0.132 4.688 4.556 0.000 0.000 0.279 82 H C 2.048 177.316 175.328 -0.100 0.000 1.018 82 H CA -0.226 55.759 56.048 -0.105 0.000 1.175 82 H CB 0.279 29.971 29.762 -0.116 0.000 1.485 82 H HN 0.200 nan 8.280 nan 0.000 0.543 83 K N 0.437 120.832 120.400 -0.008 0.000 2.218 83 K HA -0.228 4.092 4.320 0.000 0.000 0.205 83 K C 2.230 178.825 176.600 -0.007 0.000 1.046 83 K CA 1.516 57.791 56.287 -0.021 0.000 0.933 83 K CB -0.323 32.158 32.500 -0.031 0.000 0.728 83 K HN 0.339 nan 8.250 nan 0.000 0.454 84 Q N 1.681 121.483 119.800 0.004 0.000 2.226 84 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 84 Q C 1.463 177.463 176.000 0.001 0.000 0.975 84 Q CA 1.958 57.764 55.803 0.005 0.000 0.866 84 Q CB -0.412 28.332 28.738 0.011 0.000 0.915 84 Q HN 0.610 nan 8.270 nan 0.000 0.440 85 D N -1.529 118.870 120.400 -0.002 0.000 2.463 85 D HA 0.142 4.782 4.640 0.000 0.000 0.237 85 D C -0.133 176.145 176.300 -0.036 0.000 1.013 85 D CA 0.582 54.572 54.000 -0.017 0.000 0.910 85 D CB 0.935 41.718 40.800 -0.028 0.000 1.080 85 D HN 0.301 nan 8.370 nan 0.000 0.498 86 V N 2.766 122.641 119.914 -0.066 0.000 2.293 86 V HA 0.231 4.351 4.120 0.000 0.000 0.275 86 V C -0.014 176.025 176.094 -0.092 0.000 1.021 86 V CA -0.539 61.666 62.300 -0.158 0.000 0.815 86 V CB 1.703 33.295 31.823 -0.384 0.000 1.025 86 V HN -0.184 nan 8.190 nan 0.000 0.448 87 V N 5.169 125.075 119.914 -0.013 0.000 2.318 87 V HA 0.756 4.876 4.120 0.000 0.000 0.271 87 V C 0.260 176.405 176.094 0.085 0.000 1.030 87 V CA 0.140 62.456 62.300 0.027 0.000 0.844 87 V CB 0.946 32.785 31.823 0.026 0.000 1.015 87 V HN 1.021 nan 8.190 nan 0.000 0.460 88 S N 2.814 118.561 115.700 0.078 0.000 2.661 88 S HA 0.602 5.072 4.470 0.000 0.000 0.268 88 S C -1.177 173.416 174.600 -0.013 0.000 1.162 88 S CA -0.777 57.480 58.200 0.095 0.000 0.817 88 S CB 2.044 65.395 63.200 0.252 0.000 1.141 88 S HN 0.640 nan 8.310 nan 0.000 0.477 89 D N -0.594 119.785 120.400 -0.035 0.000 2.539 89 D HA 0.352 4.992 4.640 0.000 0.000 0.280 89 D C 0.712 176.910 176.300 -0.170 0.000 1.208 89 D CA -0.442 53.470 54.000 -0.148 0.000 1.088 89 D CB -0.296 40.477 40.800 -0.045 0.000 1.149 89 D HN 0.634 nan 8.370 nan 0.000 0.596 90 H N -1.119 117.965 119.070 0.023 0.000 2.551 90 H HA 0.151 4.707 4.556 0.000 0.000 0.266 90 H C 0.352 175.664 175.328 -0.027 0.000 0.977 90 H CA 0.240 56.292 56.048 0.006 0.000 1.163 90 H CB 0.141 29.897 29.762 -0.011 0.000 1.381 90 H HN 0.342 nan 8.280 nan 0.000 0.581 91 N N 0.640 119.373 118.700 0.056 0.000 2.254 91 N HA -0.044 4.696 4.740 0.000 0.000 0.190 91 N C 1.978 177.492 175.510 0.006 0.000 1.107 91 N CA 0.043 53.104 53.050 0.019 0.000 0.869 91 N CB 0.482 38.977 38.487 0.013 0.000 0.983 91 N HN 0.159 nan 8.380 nan 0.000 0.487 92 R N 1.926 122.383 120.500 -0.071 0.000 2.081 92 R HA -0.042 4.298 4.340 0.000 0.000 0.235 92 R C 2.122 178.141 176.300 -0.468 0.000 1.131 92 R CA 1.889 57.860 56.100 -0.214 0.000 0.960 92 R CB -0.612 29.570 30.300 -0.198 0.000 0.856 92 R HN 0.219 nan 8.270 nan 0.000 0.436 93 S N -0.661 114.707 115.700 -0.553 0.000 2.402 93 S HA -0.141 4.329 4.470 0.000 0.000 0.229 93 S C 1.976 176.394 174.600 -0.305 0.000 1.021 93 S CA 0.918 58.722 58.200 -0.660 0.000 0.974 93 S CB -0.747 62.169 63.200 -0.472 0.000 0.800 93 S HN 0.425 nan 8.310 nan 0.000 0.484 94 F N 3.241 123.031 119.950 -0.267 0.000 2.102 94 F HA -0.085 4.442 4.527 0.000 0.000 0.298 94 F C 1.726 177.429 175.800 -0.162 0.000 1.105 94 F CA 1.906 59.800 58.000 -0.176 0.000 1.239 94 F CB -0.505 38.419 39.000 -0.126 0.000 0.991 94 F HN 0.071 nan 8.300 nan 0.000 0.474 95 D N 0.779 121.139 120.400 -0.067 0.000 2.123 95 D HA -0.182 4.458 4.640 0.000 0.000 0.196 95 D C 2.313 178.477 176.300 -0.227 0.000 0.992 95 D CA 1.572 55.489 54.000 -0.138 0.000 0.833 95 D CB -0.511 40.267 40.800 -0.036 0.000 0.954 95 D HN 0.356 nan 8.370 nan 0.000 0.455 96 L N -0.198 120.870 121.223 -0.258 0.000 2.376 96 L HA -0.082 4.258 4.340 0.000 0.000 0.219 96 L C 1.993 178.751 176.870 -0.187 0.000 1.133 96 L CA 0.388 55.102 54.840 -0.209 0.000 0.816 96 L CB 0.054 41.918 42.059 -0.325 0.000 0.933 96 L HN 0.116 nan 8.230 nan 0.000 0.449 97 C N -1.039 118.100 119.300 -0.268 0.000 2.634 97 C HA 0.050 4.510 4.460 0.000 0.000 0.268 97 C C 2.701 177.545 174.990 -0.244 0.000 1.322 97 C CA -0.289 58.592 59.018 -0.228 0.000 1.737 97 C CB -0.669 26.925 27.740 -0.245 0.000 1.976 97 C HN 0.429 nan 8.230 nan 0.000 0.547 98 R N 1.292 121.595 120.500 -0.327 0.000 2.083 98 R HA -0.194 4.146 4.340 0.000 0.000 0.237 98 R C 2.163 178.362 176.300 -0.169 0.000 1.137 98 R CA 1.688 57.603 56.100 -0.308 0.000 0.951 98 R CB -0.368 29.730 30.300 -0.337 0.000 0.851 98 R HN 0.655 nan 8.270 nan 0.000 0.434 99 E N 0.613 120.738 120.200 -0.124 0.000 2.106 99 E HA -0.249 4.101 4.350 0.000 0.000 0.192 99 E C 2.062 178.616 176.600 -0.076 0.000 0.984 99 E CA 1.091 57.443 56.400 -0.080 0.000 0.806 99 E CB 0.159 29.827 29.700 -0.054 0.000 0.750 99 E HN 0.117 nan 8.360 nan 0.000 0.458 100 Q N 0.507 120.261 119.800 -0.077 0.000 2.079 100 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 100 Q C 1.867 177.814 176.000 -0.088 0.000 0.974 100 Q CA 1.897 57.656 55.803 -0.073 0.000 0.840 100 Q CB -0.385 28.323 28.738 -0.050 0.000 0.898 100 Q HN 0.341 nan 8.270 nan 0.000 0.430 101 A N 0.292 123.057 122.820 -0.092 0.000 1.933 101 A HA -0.219 4.101 4.320 0.000 0.000 0.218 101 A C 2.015 179.561 177.584 -0.064 0.000 1.175 101 A CA 1.681 53.672 52.037 -0.077 0.000 0.628 101 A CB -0.674 18.268 19.000 -0.096 0.000 0.814 101 A HN 0.607 nan 8.150 nan 0.000 0.444 102 E N -0.027 120.130 120.200 -0.070 0.000 2.046 102 E HA -0.160 4.190 4.350 0.000 0.000 0.190 102 E C 2.120 178.687 176.600 -0.055 0.000 0.982 102 E CA 1.474 57.843 56.400 -0.051 0.000 0.800 102 E CB -0.021 29.649 29.700 -0.049 0.000 0.756 102 E HN 0.367 nan 8.360 nan 0.000 0.449 103 K N 0.095 120.451 120.400 -0.073 0.000 2.152 103 K HA -0.051 4.269 4.320 0.000 0.000 0.206 103 K C 1.954 178.477 176.600 -0.128 0.000 1.048 103 K CA 1.228 57.462 56.287 -0.089 0.000 0.933 103 K CB -0.362 32.080 32.500 -0.098 0.000 0.721 103 K HN 0.352 nan 8.250 nan 0.000 0.447 104 L N -0.596 120.534 121.223 -0.155 0.000 2.667 104 L HA 0.308 4.648 4.340 0.000 0.000 0.232 104 L C 1.336 178.173 176.870 -0.055 0.000 1.138 104 L CA 0.378 55.062 54.840 -0.260 0.000 0.921 104 L CB 0.009 41.826 42.059 -0.403 0.000 1.180 104 L HN 0.519 nan 8.230 nan 0.000 0.487 105 G N 1.176 109.965 108.800 -0.017 0.000 2.179 105 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 105 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 105 G C 0.180 175.114 174.900 0.057 0.000 1.010 105 G CA -0.075 45.045 45.100 0.034 0.000 0.736 105 G HN 0.192 nan 8.290 nan 0.000 0.513 106 I N 0.699 121.295 120.570 0.043 0.000 2.365 106 I HA 0.364 4.534 4.170 0.000 0.000 0.291 106 I C 1.104 177.234 176.117 0.022 0.000 1.004 106 I CA -1.321 60.005 61.300 0.044 0.000 1.311 106 I CB 1.122 39.148 38.000 0.044 0.000 1.401 106 I HN -0.005 nan 8.210 nan 0.000 0.491 107 L N 6.349 127.593 121.223 0.034 0.000 2.319 107 L HA 0.246 4.586 4.340 0.000 0.000 0.280 107 L C -0.247 176.646 176.870 0.039 0.000 1.099 107 L CA -0.435 54.433 54.840 0.046 0.000 0.828 107 L CB 0.754 42.857 42.059 0.074 0.000 1.150 107 L HN 0.354 nan 8.230 nan 0.000 0.442 108 L N 5.934 127.182 121.223 0.042 0.000 2.318 108 L HA 0.488 4.828 4.340 0.000 0.000 0.277 108 L C -0.386 176.567 176.870 0.139 0.000 1.008 108 L CA 0.031 54.903 54.840 0.054 0.000 0.846 108 L CB 1.008 43.039 42.059 -0.047 0.000 1.220 108 L HN 0.367 nan 8.230 nan 0.000 0.423 109 I N 4.895 125.496 120.570 0.051 0.000 2.312 109 I HA 0.266 4.436 4.170 0.000 0.000 0.291 109 I C 0.371 176.459 176.117 -0.049 0.000 1.031 109 I CA -0.526 60.689 61.300 -0.142 0.000 1.293 109 I CB 0.905 38.652 38.000 -0.421 0.000 1.403 109 I HN 0.551 nan 8.210 nan 0.000 0.484 110 K N 5.524 125.844 120.400 -0.132 0.000 2.412 110 K HA 0.499 4.819 4.320 0.000 0.000 0.281 110 K C -0.040 176.405 176.600 -0.258 0.000 1.027 110 K CA 0.051 56.116 56.287 -0.369 0.000 0.989 110 K CB 0.631 32.584 32.500 -0.913 0.000 0.935 110 K HN 0.886 nan 8.250 nan 0.000 0.475 111 G N 1.258 109.944 108.800 -0.191 0.000 2.608 111 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 111 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 111 G C -1.618 173.185 174.900 -0.162 0.000 1.425 111 G CA -0.658 44.343 45.100 -0.165 0.000 0.787 111 G HN 0.562 nan 8.290 nan 0.000 0.484 112 S N -1.157 114.429 115.700 -0.189 0.000 2.588 112 S HA 0.526 4.996 4.470 0.000 0.000 0.269 112 S C -1.429 173.022 174.600 -0.248 0.000 1.157 112 S CA -0.767 57.318 58.200 -0.193 0.000 0.824 112 S CB 2.287 65.385 63.200 -0.169 0.000 1.126 112 S HN 0.733 nan 8.310 nan 0.000 0.464 113 E N 1.669 121.742 120.200 -0.213 0.000 2.114 113 E HA 0.419 4.769 4.350 0.000 0.000 0.266 113 E C -1.176 175.367 176.600 -0.095 0.000 0.896 113 E CA -0.432 55.851 56.400 -0.194 0.000 0.750 113 E CB 0.473 30.053 29.700 -0.200 0.000 1.121 113 E HN 0.493 nan 8.360 nan 0.000 0.413 114 I N 4.440 124.921 120.570 -0.149 0.000 2.347 114 I HA 0.103 4.273 4.170 0.000 0.000 0.294 114 I C -0.193 175.891 176.117 -0.055 0.000 1.090 114 I CA 0.037 61.242 61.300 -0.157 0.000 1.314 114 I CB 0.926 38.686 38.000 -0.400 0.000 1.423 114 I HN 0.363 nan 8.210 nan 0.000 0.503 115 T N 6.713 121.223 114.554 -0.073 0.000 2.801 115 T HA 0.500 4.850 4.350 0.000 0.000 0.306 115 T C 0.030 174.636 174.700 -0.157 0.000 1.020 115 T CA -0.792 61.139 62.100 -0.282 0.000 0.948 115 T CB 0.453 69.238 68.868 -0.139 0.000 0.962 115 T HN 0.397 nan 8.240 nan 0.000 0.465 116 R N 1.183 121.644 120.500 -0.065 0.000 2.888 116 R HA 0.820 5.160 4.340 0.000 0.000 0.264 116 R C 0.069 176.446 176.300 0.128 0.000 1.045 116 R CA -0.987 55.131 56.100 0.029 0.000 0.962 116 R CB 1.244 31.541 30.300 -0.006 0.000 1.210 116 R HN 0.625 nan 8.270 nan 0.000 0.479 120 P HA 0.309 nan 4.420 nan 0.000 0.245 120 P C 1.044 178.304 177.300 -0.066 0.000 1.206 120 P CA 1.652 64.340 63.100 -0.687 0.000 0.781 120 P CB 0.500 31.691 31.700 -0.848 0.000 0.994 121 G N 0.453 109.240 108.800 -0.023 0.000 2.503 121 G HA2 -0.167 3.794 3.960 0.000 0.000 0.235 121 G HA3 -0.167 3.794 3.960 0.000 0.000 0.235 121 G C -0.890 174.364 174.900 0.589 0.000 1.179 121 G CA -0.516 44.779 45.100 0.325 0.000 0.944 121 G HN 0.454 nan 8.290 nan 0.000 0.580 122 H N -0.594 118.719 119.070 0.406 0.000 2.466 122 H HA 0.633 5.189 4.556 0.000 0.000 0.338 122 H C -1.019 174.493 175.328 0.306 0.000 1.091 122 H CA -0.478 55.776 56.048 0.343 0.000 1.207 122 H CB 1.359 31.283 29.762 0.271 0.000 1.466 122 H HN 0.265 nan 8.280 nan 0.000 0.493 123 F N 1.103 121.136 119.950 0.137 0.000 2.563 123 F HA 0.240 4.767 4.527 0.000 0.000 0.316 123 F C 0.089 175.707 175.800 -0.304 0.000 1.076 123 F CA -1.005 56.982 58.000 -0.023 0.000 0.921 123 F CB 1.702 40.735 39.000 0.056 0.000 1.209 123 F HN 0.474 nan 8.300 nan 0.000 0.462 124 N N 1.049 119.478 118.700 -0.451 0.000 2.430 124 N HA 0.657 5.397 4.740 0.000 0.000 0.292 124 N C -1.099 174.088 175.510 -0.538 0.000 1.051 124 N CA -0.536 52.108 53.050 -0.677 0.000 0.917 124 N CB 1.833 39.653 38.487 -1.111 0.000 1.164 124 N HN 0.657 nan 8.380 nan 0.000 0.484 125 A N 2.722 125.343 122.820 -0.332 0.000 2.267 125 A HA 0.627 4.947 4.320 0.000 0.000 0.315 125 A C -0.002 177.517 177.584 -0.109 0.000 1.297 125 A CA -0.669 51.263 52.037 -0.175 0.000 0.865 125 A CB -0.339 18.543 19.000 -0.196 0.000 1.165 125 A HN 0.743 nan 8.150 nan 0.000 0.513 126 I N -2.279 118.316 120.570 0.041 0.000 2.910 126 I HA 0.830 5.000 4.170 0.000 0.000 0.310 126 I C -0.170 176.050 176.117 0.172 0.000 1.043 126 I CA -1.035 60.282 61.300 0.029 0.000 1.053 126 I CB 1.193 39.204 38.000 0.019 0.000 1.242 126 I HN 0.588 nan 8.210 nan 0.000 0.452 127 F N 1.119 121.078 119.950 0.016 0.000 2.999 127 F HA -0.186 4.341 4.527 0.000 0.000 0.291 127 F C 0.116 175.893 175.800 -0.039 0.000 0.824 127 F CA 0.199 58.197 58.000 -0.002 0.000 1.255 127 F CB -1.736 37.276 39.000 0.021 0.000 1.333 127 F HN 0.353 nan 8.300 nan 0.000 0.502 128 L N -0.039 121.179 121.223 -0.009 0.000 2.464 128 L HA 0.188 4.528 4.340 0.000 0.000 0.264 128 L C 1.568 178.373 176.870 -0.109 0.000 1.199 128 L CA 0.717 55.517 54.840 -0.066 0.000 0.818 128 L CB 0.908 42.885 42.059 -0.138 0.000 1.102 128 L HN 0.302 nan 8.230 nan 0.000 0.473 129 S N -1.620 114.024 115.700 -0.093 0.000 2.514 129 S HA 0.108 4.578 4.470 0.000 0.000 0.223 129 S C 0.045 174.566 174.600 -0.132 0.000 1.046 129 S CA -0.191 57.949 58.200 -0.100 0.000 0.914 129 S CB 0.394 63.569 63.200 -0.042 0.000 0.807 129 S HN 0.714 nan 8.310 nan 0.000 0.497 130 D N -0.119 120.209 120.400 -0.121 0.000 2.891 130 D HA 0.461 5.101 4.640 0.000 0.000 0.224 130 D C -0.008 176.229 176.300 -0.105 0.000 1.321 130 D CA -0.316 53.621 54.000 -0.105 0.000 0.929 130 D CB 1.928 42.692 40.800 -0.059 0.000 1.551 130 D HN -0.059 nan 8.370 nan 0.000 0.574 131 S N 2.316 117.954 115.700 -0.104 0.000 2.414 131 S HA -0.074 4.396 4.470 0.000 0.000 0.227 131 S C 1.593 176.131 174.600 -0.104 0.000 1.022 131 S CA 0.281 58.420 58.200 -0.102 0.000 0.958 131 S CB -0.035 63.129 63.200 -0.061 0.000 0.797 131 S HN 0.517 nan 8.310 nan 0.000 0.493 132 N N 1.905 120.597 118.700 -0.013 0.000 2.094 132 N HA -0.080 4.660 4.740 0.000 0.000 0.191 132 N C -1.199 174.282 175.510 -0.049 0.000 1.023 132 N CA 1.372 54.447 53.050 0.042 0.000 0.857 132 N CB -1.646 36.893 38.487 0.085 0.000 1.013 132 N HN 0.317 nan 8.380 nan 0.000 0.426 133 P HA -0.005 nan 4.420 nan 0.000 0.230 133 P C 1.039 178.276 177.300 -0.105 0.000 1.158 133 P CA 0.482 63.543 63.100 -0.066 0.000 0.769 133 P CB 0.055 31.721 31.700 -0.056 0.000 0.807 134 L N -0.688 120.438 121.223 -0.162 0.000 2.465 134 L HA -0.013 4.327 4.340 0.000 0.000 0.224 134 L C 1.229 177.978 176.870 -0.202 0.000 1.145 134 L CA 0.981 55.701 54.840 -0.199 0.000 0.834 134 L CB -1.205 40.707 42.059 -0.244 0.000 0.944 134 L HN 0.039 nan 8.230 nan 0.000 0.451 135 E N 1.192 121.266 120.200 -0.211 0.000 2.003 135 E HA 0.126 4.476 4.350 0.000 0.000 0.279 135 E C -0.567 175.995 176.600 -0.064 0.000 1.132 135 E CA -0.150 56.162 56.400 -0.146 0.000 0.888 135 E CB 0.191 29.827 29.700 -0.107 0.000 1.056 135 E HN 0.149 nan 8.360 nan 0.000 0.399 136 Q N 2.820 122.590 119.800 -0.050 0.000 2.456 136 Q HA 0.156 4.496 4.340 0.000 0.000 0.283 136 Q C 0.110 176.104 176.000 -0.009 0.000 1.084 136 Q CA -0.622 55.164 55.803 -0.029 0.000 0.801 136 Q CB 1.629 30.342 28.738 -0.040 0.000 1.434 136 Q HN 0.401 nan 8.270 nan 0.000 0.419 137 K N 0.563 120.959 120.400 -0.008 0.000 1.985 137 K HA -0.115 4.205 4.320 0.000 0.000 0.210 137 K C 0.333 176.938 176.600 0.008 0.000 1.047 137 K CA 1.320 57.609 56.287 0.003 0.000 0.932 137 K CB 0.122 32.620 32.500 -0.004 0.000 0.716 137 K HN 0.570 nan 8.250 nan 0.000 0.439 138 D N -0.443 119.945 120.400 -0.020 0.000 2.350 138 D HA -0.057 4.583 4.640 0.000 0.000 0.249 138 D C 0.940 177.218 176.300 -0.037 0.000 1.119 138 D CA -0.252 53.718 54.000 -0.051 0.000 0.886 138 D CB 0.746 41.472 40.800 -0.123 0.000 1.195 138 D HN 0.259 nan 8.370 nan 0.000 0.437 139 Y N 3.194 123.490 120.300 -0.007 0.000 2.274 139 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 139 Y C 1.763 177.733 175.900 0.117 0.000 1.145 139 Y CA 1.130 59.264 58.100 0.057 0.000 1.203 139 Y CB -0.333 38.163 38.460 0.060 0.000 0.984 139 Y HN 0.282 nan 8.280 nan 0.000 0.533 140 K N 0.371 120.371 120.400 -0.667 0.000 2.152 140 K HA -0.159 4.161 4.320 0.000 0.000 0.206 140 K C 1.335 177.840 176.600 -0.159 0.000 1.048 140 K CA 1.632 57.610 56.287 -0.514 0.000 0.933 140 K CB -0.182 31.955 32.500 -0.606 0.000 0.721 140 K HN 0.401 nan 8.250 nan 0.000 0.447 141 D N 0.266 120.591 120.400 -0.125 0.000 2.234 141 D HA -0.026 4.614 4.640 0.000 0.000 0.205 141 D C 1.753 178.028 176.300 -0.042 0.000 0.962 141 D CA 0.768 54.725 54.000 -0.073 0.000 0.855 141 D CB 0.028 40.785 40.800 -0.072 0.000 0.951 141 D HN 0.183 nan 8.370 nan 0.000 0.500 142 A N 0.344 123.156 122.820 -0.013 0.000 1.873 142 A HA -0.128 4.192 4.320 0.000 0.000 0.215 142 A C 1.910 179.416 177.584 -0.129 0.000 1.186 142 A CA 0.909 52.903 52.037 -0.073 0.000 0.616 142 A CB -0.882 18.078 19.000 -0.068 0.000 0.823 142 A HN 0.119 nan 8.150 nan 0.000 0.442 143 F N 0.035 119.910 119.950 -0.124 0.000 2.259 143 F HA -0.041 4.486 4.527 0.000 0.000 0.298 143 F C 3.062 178.789 175.800 -0.120 0.000 1.088 143 F CA 1.535 59.450 58.000 -0.143 0.000 1.358 143 F CB -0.453 38.431 39.000 -0.193 0.000 1.040 143 F HN 0.295 nan 8.300 nan 0.000 0.505 144 R N 0.451 120.979 120.500 0.047 0.000 2.115 144 R HA -0.085 4.255 4.340 0.000 0.000 0.230 144 R C 1.852 178.138 176.300 -0.023 0.000 1.111 144 R CA 1.659 57.756 56.100 -0.006 0.000 0.976 144 R CB -1.212 29.067 30.300 -0.035 0.000 0.870 144 R HN 0.247 nan 8.270 nan 0.000 0.445 145 E N 0.314 120.488 120.200 -0.044 0.000 2.072 145 E HA -0.001 4.349 4.350 0.000 0.000 0.190 145 E C 2.448 179.014 176.600 -0.057 0.000 0.982 145 E CA 1.305 57.673 56.400 -0.054 0.000 0.803 145 E CB -0.475 29.181 29.700 -0.074 0.000 0.755 145 E HN 0.597 nan 8.360 nan 0.000 0.453 146 A N 1.741 124.513 122.820 -0.081 0.000 1.902 146 A HA -0.201 4.119 4.320 0.000 0.000 0.217 146 A C 2.151 179.726 177.584 -0.015 0.000 1.181 146 A CA 1.976 53.967 52.037 -0.077 0.000 0.623 146 A CB -0.318 18.592 19.000 -0.150 0.000 0.818 146 A HN 0.069 nan 8.150 nan 0.000 0.443 147 K N 0.596 120.998 120.400 0.004 0.000 2.057 147 K HA -0.145 4.175 4.320 0.000 0.000 0.207 147 K C 1.953 178.566 176.600 0.021 0.000 1.049 147 K CA 2.130 58.439 56.287 0.036 0.000 0.931 147 K CB -0.371 32.147 32.500 0.031 0.000 0.714 147 K HN 0.461 nan 8.250 nan 0.000 0.440 148 K N 0.237 120.637 120.400 0.001 0.000 2.152 148 K HA -0.144 4.176 4.320 0.000 0.000 0.206 148 K C 1.534 178.133 176.600 -0.002 0.000 1.048 148 K CA 1.518 57.802 56.287 -0.005 0.000 0.933 148 K CB 0.034 32.525 32.500 -0.016 0.000 0.721 148 K HN 0.317 nan 8.250 nan 0.000 0.447 149 Q N -0.809 118.989 119.800 -0.003 0.000 2.403 149 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 149 Q C 0.587 176.599 176.000 0.020 0.000 0.932 149 Q CA 0.417 56.221 55.803 0.001 0.000 0.945 149 Q CB 0.664 29.395 28.738 -0.011 0.000 1.045 149 Q HN 0.571 nan 8.270 nan 0.000 0.511 150 G N 1.343 110.159 108.800 0.027 0.000 2.225 150 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 150 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 150 G C 0.308 175.246 174.900 0.064 0.000 1.024 150 G CA 0.133 45.254 45.100 0.036 0.000 0.784 150 G HN 0.555 nan 8.290 nan 0.000 0.507 151 A N -0.832 122.043 122.820 0.092 0.000 2.555 151 A HA 0.537 4.857 4.320 0.000 0.000 0.233 151 A C 0.403 178.122 177.584 0.225 0.000 1.060 151 A CA 0.617 52.748 52.037 0.156 0.000 0.759 151 A CB 0.341 19.396 19.000 0.092 0.000 0.995 151 A HN 1.365 nan 8.150 nan 0.000 0.506 155 W N 5.311 126.402 121.300 -0.348 0.000 2.368 155 W HA 0.441 5.101 4.660 0.000 0.000 0.316 155 W C -0.889 175.429 176.519 -0.335 0.000 1.375 155 W CA -0.621 56.134 57.345 -0.984 0.000 1.261 155 W CB 0.431 29.347 29.460 -0.907 0.000 1.298 155 W HN 0.580 nan 8.180 nan 0.000 0.539 156 N N 4.816 123.417 118.700 -0.165 0.000 2.518 156 N HA 0.046 4.786 4.740 0.000 0.000 0.283 156 N C -0.286 174.796 175.510 -0.713 0.000 1.119 156 N CA -0.171 52.692 53.050 -0.311 0.000 0.983 156 N CB 0.296 38.579 38.487 -0.340 0.000 1.139 156 N HN 0.550 nan 8.380 nan 0.000 0.465 157 H N -1.714 117.278 119.070 -0.130 0.000 2.166 157 H HA -0.123 4.433 4.556 0.000 0.000 0.323 157 H C -1.839 173.331 175.328 -0.264 0.000 0.936 157 H CA -0.226 55.713 56.048 -0.183 0.000 1.073 157 H CB -1.574 28.097 29.762 -0.152 0.000 1.592 157 H HN 0.507 nan 8.280 nan 0.000 0.346 158 P HA -0.154 nan 4.420 nan 0.000 0.217 158 P C 1.850 179.083 177.300 -0.111 0.000 1.148 158 P CA 2.091 64.741 63.100 -0.751 0.000 0.828 158 P CB -0.188 30.716 31.700 -1.328 0.000 0.783 159 G N -2.179 106.577 108.800 -0.073 0.000 2.880 159 G HA2 -0.119 3.841 3.960 0.000 0.000 0.209 159 G HA3 -0.119 3.841 3.960 0.000 0.000 0.209 159 G C -0.053 174.929 174.900 0.135 0.000 1.157 159 G CA -0.450 44.661 45.100 0.019 0.000 0.779 159 G HN 0.181 nan 8.290 nan 0.000 0.539 160 W N 3.700 124.978 121.300 -0.038 0.000 2.476 160 W HA 0.067 4.727 4.660 -0.000 0.000 0.338 160 W C 0.860 177.348 176.519 -0.050 0.000 1.328 160 W CA -0.505 56.788 57.345 -0.086 0.000 1.300 160 W CB 0.548 29.878 29.460 -0.217 0.000 1.252 160 W HN 0.318 nan 8.180 nan 0.000 0.568 161 D N 1.768 122.120 120.400 -0.080 0.000 2.348 161 D HA -0.185 4.455 4.640 0.000 0.000 0.216 161 D C 1.946 178.023 176.300 -0.372 0.000 0.970 161 D CA 1.235 55.136 54.000 -0.165 0.000 0.889 161 D CB -0.508 40.242 40.800 -0.082 0.000 0.912 161 D HN 0.296 nan 8.370 nan 0.000 0.524 162 S N -0.665 114.519 115.700 -0.860 0.000 2.402 162 S HA -0.137 4.333 4.470 0.000 0.000 0.229 162 S C 1.718 175.920 174.600 -0.664 0.000 1.021 162 S CA 1.005 58.626 58.200 -0.965 0.000 0.974 162 S CB -0.100 62.027 63.200 -1.787 0.000 0.800 162 S HN 0.337 nan 8.310 nan 0.000 0.484 163 Q N -0.748 118.720 119.800 -0.553 0.000 2.378 163 Q HA 0.267 4.607 4.340 0.000 0.000 0.229 163 Q C -0.030 175.957 176.000 -0.022 0.000 0.882 163 Q CA 0.224 55.895 55.803 -0.219 0.000 0.936 163 Q CB 0.656 29.338 28.738 -0.093 0.000 1.092 163 Q HN 0.520 nan 8.270 nan 0.000 0.535 164 Q N 0.829 120.629 119.800 0.001 0.000 3.244 164 Q HA 0.190 4.531 4.340 0.000 0.000 0.249 164 Q C -2.216 173.808 176.000 0.041 0.000 0.951 164 Q CA -1.336 54.537 55.803 0.117 0.000 0.740 164 Q CB 1.529 30.407 28.738 0.235 0.000 1.334 164 Q HN 0.071 nan 8.270 nan 0.000 0.448 165 P HA -0.064 nan 4.420 nan 0.000 0.233 165 P C 0.059 177.361 177.300 0.003 0.000 1.167 165 P CA 0.912 63.996 63.100 -0.026 0.000 0.770 165 P CB 0.618 32.291 31.700 -0.045 0.000 0.837 166 D N -1.535 118.883 120.400 0.031 0.000 2.482 166 D HA 0.101 4.741 4.640 0.000 0.000 0.251 166 D C 0.219 176.541 176.300 0.036 0.000 1.073 166 D CA 0.963 54.979 54.000 0.026 0.000 0.892 166 D CB 0.647 41.461 40.800 0.024 0.000 1.202 166 D HN 0.038 nan 8.370 nan 0.000 0.496 167 T N -0.173 114.420 114.554 0.065 0.000 2.982 167 T HA 0.270 4.620 4.350 0.000 0.000 0.321 167 T C -0.818 173.967 174.700 0.142 0.000 1.229 167 T CA -0.519 61.627 62.100 0.077 0.000 1.044 167 T CB 2.402 71.312 68.868 0.070 0.000 1.184 167 T HN -0.310 nan 8.240 nan 0.000 0.477 168 T N 4.447 119.080 114.554 0.132 0.000 2.992 168 T HA 0.297 4.647 4.350 0.000 0.000 0.299 168 T C 0.210 175.170 174.700 0.433 0.000 1.027 168 T CA -0.297 61.937 62.100 0.222 0.000 1.001 168 T CB -0.171 68.726 68.868 0.048 0.000 1.005 168 T HN 0.310 nan 8.240 nan 0.000 0.599 169 K N 1.576 122.312 120.400 0.560 0.000 2.168 169 K HA 0.427 4.747 4.320 0.000 0.000 0.239 169 K C -0.652 176.438 176.600 0.816 0.000 0.999 169 K CA -0.992 55.666 56.287 0.619 0.000 0.900 169 K CB 1.722 34.365 32.500 0.238 0.000 1.111 169 K HN 0.481 nan 8.250 nan 0.000 0.452 170 W N 2.606 124.120 121.300 0.357 0.000 2.329 170 W HA 0.215 4.875 4.660 0.000 0.000 0.312 170 W C -1.645 175.038 176.519 0.274 0.000 1.054 170 W CA -0.820 56.587 57.345 0.105 0.000 1.245 170 W CB 0.594 29.830 29.460 -0.373 0.000 1.255 170 W HN 0.563 nan 8.180 nan 0.000 0.436 171 W N 6.420 127.771 121.300 0.086 0.000 2.367 171 W HA 0.309 4.969 4.660 0.000 0.000 0.369 171 W C -1.294 175.121 176.519 -0.173 0.000 1.276 171 W CA -2.167 55.157 57.345 -0.035 0.000 1.415 171 W CB -0.630 28.720 29.460 -0.184 0.000 1.306 171 W HN 0.226 nan 8.180 nan 0.000 0.669 172 P HA -0.106 nan 4.420 nan 0.000 0.226 172 P C 0.703 177.951 177.300 -0.086 0.000 1.153 172 P CA 1.428 64.558 63.100 0.051 0.000 0.777 172 P CB 0.424 32.153 31.700 0.048 0.000 0.794 173 E N -1.524 118.517 120.200 -0.265 0.000 2.158 173 E HA -0.124 4.226 4.350 0.000 0.000 0.191 173 E C 1.648 177.876 176.600 -0.620 0.000 0.982 173 E CA 0.899 57.033 56.400 -0.444 0.000 0.823 173 E CB -0.746 28.583 29.700 -0.619 0.000 0.766 173 E HN 0.491 nan 8.360 nan 0.000 0.468 174 H N -1.078 117.619 119.070 -0.622 0.000 2.428 174 H HA 0.030 4.586 4.556 0.000 0.000 0.296 174 H C 1.827 176.866 175.328 -0.481 0.000 1.062 174 H CA 1.475 56.932 56.048 -0.985 0.000 1.350 174 H CB 0.098 28.638 29.762 -2.036 0.000 1.403 174 H HN 0.013 nan 8.280 nan 0.000 0.533 175 T N 0.234 114.764 114.554 -0.039 0.000 2.777 175 T HA -0.115 4.235 4.350 0.000 0.000 0.266 175 T C 2.329 177.146 174.700 0.195 0.000 1.040 175 T CA 0.986 63.312 62.100 0.377 0.000 1.141 175 T CB -0.316 68.783 68.868 0.385 0.000 0.868 175 T HN 0.496 nan 8.240 nan 0.000 0.444 176 A N 1.269 124.093 122.820 0.006 0.000 1.845 176 A HA 0.018 4.338 4.320 0.000 0.000 0.215 176 A C 2.268 179.798 177.584 -0.090 0.000 1.195 176 A CA 1.243 53.250 52.037 -0.050 0.000 0.616 176 A CB -1.043 17.887 19.000 -0.116 0.000 0.832 176 A HN 0.446 nan 8.150 nan 0.000 0.443 177 L N -1.819 119.282 121.223 -0.203 0.000 2.051 177 L HA -0.271 4.069 4.340 0.000 0.000 0.214 177 L C 2.628 179.442 176.870 -0.092 0.000 1.076 177 L CA 2.155 56.828 54.840 -0.279 0.000 0.758 177 L CB -0.603 41.141 42.059 -0.525 0.000 0.890 177 L HN 0.676 nan 8.230 nan 0.000 0.433 178 Y N 0.263 120.518 120.300 -0.076 0.000 2.293 178 Y HA -0.216 4.334 4.550 0.000 0.000 0.291 178 Y C 2.445 178.358 175.900 0.021 0.000 1.137 178 Y CA 1.433 59.556 58.100 0.037 0.000 1.202 178 Y CB -0.096 38.507 38.460 0.238 0.000 0.990 178 Y HN 0.218 nan 8.280 nan 0.000 0.537 179 Q N -0.347 119.423 119.800 -0.049 0.000 2.398 179 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 179 Q C 1.455 177.368 176.000 -0.144 0.000 0.932 179 Q CA 0.756 56.468 55.803 -0.151 0.000 0.916 179 Q CB 0.243 28.974 28.738 -0.011 0.000 1.024 179 Q HN 0.501 nan 8.270 nan 0.000 0.504 180 E N -0.464 119.662 120.200 -0.123 0.000 2.435 180 E HA 0.032 4.382 4.350 0.000 0.000 0.195 180 E C 0.944 177.482 176.600 -0.103 0.000 1.029 180 E CA 0.764 57.099 56.400 -0.108 0.000 0.865 180 E CB 0.510 30.138 29.700 -0.120 0.000 0.833 180 E HN 0.420 nan 8.360 nan 0.000 0.510 181 G N 0.935 109.649 108.800 -0.144 0.000 2.142 181 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 181 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 181 G C 0.320 175.123 174.900 -0.162 0.000 1.015 181 G CA 0.184 45.218 45.100 -0.111 0.000 0.716 181 G HN 0.303 nan 8.290 nan 0.000 0.508 185 G N 0.297 109.189 108.800 0.153 0.000 2.645 185 G HA2 0.651 4.611 3.960 0.000 0.000 0.292 185 G HA3 0.651 4.611 3.960 0.000 0.000 0.292 185 G C -1.838 173.256 174.900 0.324 0.000 1.415 185 G CA -0.682 44.587 45.100 0.282 0.000 0.785 185 G HN 0.059 nan 8.290 nan 0.000 0.483 186 I N -0.036 120.685 120.570 0.251 0.000 2.656 186 I HA 0.283 4.453 4.170 0.000 0.000 0.292 186 I C -0.508 175.650 176.117 0.069 0.000 1.144 186 I CA -0.772 60.652 61.300 0.206 0.000 1.038 186 I CB 2.749 40.888 38.000 0.231 0.000 1.244 186 I HN 0.435 nan 8.210 nan 0.000 0.420 187 E N 3.466 123.685 120.200 0.031 0.000 2.351 187 E HA 0.068 4.418 4.350 0.000 0.000 0.266 187 E C 0.793 177.325 176.600 -0.113 0.000 1.031 187 E CA -0.121 56.259 56.400 -0.034 0.000 0.911 187 E CB 1.423 31.140 29.700 0.029 0.000 0.986 187 E HN 0.578 nan 8.360 nan 0.000 0.446 188 V N 0.646 120.492 119.914 -0.113 0.000 3.590 188 V HA 0.454 4.574 4.120 0.000 0.000 0.265 188 V C 0.418 176.364 176.094 -0.247 0.000 1.239 188 V CA 0.337 62.525 62.300 -0.187 0.000 1.117 188 V CB 0.127 31.870 31.823 -0.133 0.000 0.818 188 V HN 0.498 nan 8.190 nan 0.000 0.451 189 A N 1.038 123.751 122.820 -0.178 0.000 2.491 189 A HA 0.653 4.973 4.320 0.000 0.000 0.293 189 A C -1.283 176.257 177.584 -0.074 0.000 1.047 189 A CA -0.379 51.525 52.037 -0.222 0.000 0.735 189 A CB 1.194 20.029 19.000 -0.274 0.000 1.281 189 A HN 0.189 nan 8.150 nan 0.000 0.398 190 N N 1.775 120.442 118.700 -0.055 0.000 2.504 190 N HA 0.519 5.259 4.740 0.000 0.000 0.280 190 N C 0.795 176.318 175.510 0.021 0.000 1.052 190 N CA 1.071 54.121 53.050 -0.001 0.000 0.887 190 N CB 1.812 40.299 38.487 -0.000 0.000 1.323 190 N HN 1.782 nan 8.380 nan 0.000 0.509 191 G N 3.345 112.162 108.800 0.029 0.000 2.629 191 G HA2 -0.335 3.625 3.960 0.000 0.000 0.313 191 G HA3 -0.335 3.625 3.960 0.000 0.000 0.313 191 G C 0.346 175.212 174.900 -0.056 0.000 1.217 191 G CA 0.279 45.346 45.100 -0.056 0.000 0.994 191 G HN 0.797 nan 8.290 nan 0.000 0.549 192 H N -0.102 119.066 119.070 0.163 0.000 2.519 192 H HA 0.373 4.929 4.556 0.000 0.000 0.289 192 H C 0.415 175.905 175.328 0.270 0.000 1.040 192 H CA 0.431 56.609 56.048 0.216 0.000 1.165 192 H CB 0.241 30.073 29.762 0.116 0.000 1.462 192 H HN 0.272 nan 8.280 nan 0.000 0.555 193 L N 1.237 122.606 121.223 0.243 0.000 2.280 193 L HA 0.239 4.579 4.340 0.000 0.000 0.287 193 L C -0.744 176.018 176.870 -0.181 0.000 1.023 193 L CA -0.861 54.022 54.840 0.072 0.000 0.819 193 L CB 0.589 42.670 42.059 0.038 0.000 1.212 193 L HN -0.032 nan 8.230 nan 0.000 0.420 197 E N 1.808 121.648 120.200 -0.601 0.000 2.204 197 E HA 0.031 4.381 4.350 0.000 0.000 0.195 197 E C 1.958 177.870 176.600 -1.145 0.000 0.990 197 E CA 1.645 57.539 56.400 -0.844 0.000 0.821 197 E CB -0.522 28.634 29.700 -0.907 0.000 0.750 197 E HN 0.556 nan 8.360 nan 0.000 0.477 198 A N 0.384 122.757 122.820 -0.745 0.000 1.968 198 A HA -0.064 4.256 4.320 0.000 0.000 0.217 198 A C 2.140 179.629 177.584 -0.159 0.000 1.169 198 A CA 0.703 52.542 52.037 -0.330 0.000 0.638 198 A CB -0.457 18.428 19.000 -0.191 0.000 0.812 198 A HN 0.182 nan 8.150 nan 0.000 0.446 199 I N -0.739 119.681 120.570 -0.250 0.000 2.163 199 I HA -0.293 3.877 4.170 0.000 0.000 0.243 199 I C 2.712 178.776 176.117 -0.088 0.000 1.085 199 I CA 1.818 63.040 61.300 -0.130 0.000 1.347 199 I CB -0.247 37.674 38.000 -0.131 0.000 1.044 199 I HN 0.344 nan 8.210 nan 0.000 0.408 200 Q N 0.255 119.943 119.800 -0.187 0.000 2.167 200 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 200 Q C 1.886 177.885 176.000 -0.000 0.000 0.970 200 Q CA 1.658 57.383 55.803 -0.129 0.000 0.855 200 Q CB -0.168 28.444 28.738 -0.211 0.000 0.911 200 Q HN 0.433 nan 8.270 nan 0.000 0.438 201 W N -0.711 120.553 121.300 -0.060 0.000 2.379 201 W HA -0.111 4.549 4.660 0.000 0.000 0.307 201 W C 2.393 178.875 176.519 -0.061 0.000 1.200 201 W CA 0.487 57.780 57.345 -0.088 0.000 1.297 201 W CB -1.316 28.180 29.460 0.059 0.000 1.140 201 W HN 0.197 nan 8.180 nan 0.000 0.507 202 C N -0.030 119.418 119.300 0.245 0.000 2.422 202 C HA -0.142 4.318 4.460 0.000 0.000 0.279 202 C C 2.832 177.889 174.990 0.113 0.000 1.305 202 C CA 0.549 59.671 59.018 0.174 0.000 1.757 202 C CB -1.426 26.402 27.740 0.148 0.000 1.962 202 C HN 0.211 nan 8.230 nan 0.000 0.499 203 L N 0.601 121.871 121.223 0.078 0.000 2.027 203 L HA -0.110 4.230 4.340 0.000 0.000 0.206 203 L C 2.250 179.147 176.870 0.044 0.000 1.074 203 L CA 1.444 56.316 54.840 0.052 0.000 0.745 203 L CB -0.720 41.355 42.059 0.028 0.000 0.898 203 L HN 0.292 nan 8.230 nan 0.000 0.433 204 D N 0.165 120.582 120.400 0.028 0.000 2.183 204 D HA -0.108 4.532 4.640 0.000 0.000 0.203 204 D C 1.800 178.085 176.300 -0.025 0.000 0.969 204 D CA 1.186 55.181 54.000 -0.008 0.000 0.842 204 D CB 0.095 40.871 40.800 -0.040 0.000 0.957 204 D HN 0.229 nan 8.370 nan 0.000 0.484 205 K N 0.061 120.438 120.400 -0.037 0.000 2.358 205 K HA 0.068 4.388 4.320 0.000 0.000 0.197 205 K C -0.042 176.656 176.600 0.164 0.000 1.025 205 K CA -0.164 56.093 56.287 -0.051 0.000 1.104 205 K CB 0.426 32.680 32.500 -0.409 0.000 0.855 205 K HN -0.162 nan 8.250 nan 0.000 0.531 206 N N 1.325 120.107 118.700 0.138 0.000 2.738 206 N HA -0.173 4.567 4.740 0.000 0.000 0.249 206 N C -1.293 174.343 175.510 0.210 0.000 1.047 206 N CA 0.581 53.729 53.050 0.163 0.000 0.707 206 N CB -1.315 37.270 38.487 0.163 0.000 0.937 206 N HN 0.143 nan 8.380 nan 0.000 0.545 207 L N -0.722 120.628 121.223 0.212 0.000 2.331 207 L HA 0.570 4.910 4.340 0.000 0.000 0.268 207 L C 1.382 178.384 176.870 0.221 0.000 1.015 207 L CA -0.907 54.083 54.840 0.251 0.000 0.807 207 L CB 1.319 43.547 42.059 0.283 0.000 1.293 207 L HN -0.007 nan 8.230 nan 0.000 0.451 211 G N 2.521 111.304 108.800 -0.029 0.000 2.732 211 G HA2 0.761 4.721 3.960 0.000 0.000 0.295 211 G HA3 0.761 4.721 3.960 0.000 0.000 0.295 211 G C -0.821 174.091 174.900 0.020 0.000 1.456 211 G CA -0.339 44.758 45.100 -0.006 0.000 1.050 211 G HN 0.809 nan 8.290 nan 0.000 0.525 212 T N -1.726 112.859 114.554 0.052 0.000 2.865 212 T HA 0.657 5.007 4.350 0.000 0.000 0.294 212 T C 1.350 176.079 174.700 0.048 0.000 1.119 212 T CA 0.339 62.483 62.100 0.074 0.000 1.007 212 T CB 1.542 70.532 68.868 0.203 0.000 1.225 212 T HN 0.958 nan 8.240 nan 0.000 0.515 213 S N -0.123 115.605 115.700 0.046 0.000 2.404 213 S HA 0.089 4.559 4.470 0.000 0.000 0.223 213 S C 0.952 175.568 174.600 0.028 0.000 1.040 213 S CA 1.242 59.485 58.200 0.072 0.000 0.957 213 S CB -0.824 62.440 63.200 0.107 0.000 0.826 213 S HN 1.038 nan 8.310 nan 0.000 0.491 214 D N 0.144 120.510 120.400 -0.056 0.000 2.870 214 D HA -0.167 4.473 4.640 0.000 0.000 0.228 214 D C -0.442 175.952 176.300 0.156 0.000 1.147 214 D CA 0.385 54.283 54.000 -0.171 0.000 0.757 214 D CB -2.004 38.593 40.800 -0.338 0.000 1.091 214 D HN 0.544 nan 8.370 nan 0.000 0.429 215 I N 0.758 121.424 120.570 0.159 0.000 2.668 215 I HA 0.027 4.197 4.170 0.000 0.000 0.285 215 I C 1.358 177.599 176.117 0.206 0.000 1.168 215 I CA 0.599 62.032 61.300 0.222 0.000 1.424 215 I CB 0.590 38.710 38.000 0.200 0.000 1.377 215 I HN 0.082 nan 8.210 nan 0.000 0.560 216 H N 3.924 123.091 119.070 0.161 0.000 2.501 216 H HA 0.289 4.845 4.556 0.000 0.000 0.281 216 H C 0.304 175.722 175.328 0.150 0.000 0.988 216 H CA 0.154 56.300 56.048 0.163 0.000 1.232 216 H CB 0.022 29.846 29.762 0.103 0.000 1.455 216 H HN 0.497 nan 8.280 nan 0.000 0.501 217 Q N 1.301 121.257 119.800 0.260 0.000 2.407 217 Q HA 0.227 4.567 4.340 0.000 0.000 0.214 217 Q C -2.201 173.907 176.000 0.180 0.000 1.043 217 Q CA -1.752 54.162 55.803 0.186 0.000 0.983 217 Q CB -0.173 28.646 28.738 0.136 0.000 1.211 217 Q HN 0.128 nan 8.270 nan 0.000 0.564 218 P HA -0.046 nan 4.420 nan 0.000 0.267 218 P C 0.756 178.178 177.300 0.203 0.000 1.200 218 P CA 0.058 63.259 63.100 0.168 0.000 0.772 218 P CB 0.387 32.173 31.700 0.144 0.000 0.855 219 I N 2.727 123.444 120.570 0.245 0.000 2.264 219 I HA -0.288 3.882 4.170 0.000 0.000 0.248 219 I C 1.768 178.146 176.117 0.434 0.000 1.111 219 I CA 1.955 63.468 61.300 0.354 0.000 1.382 219 I CB -0.526 37.694 38.000 0.367 0.000 1.060 219 I HN 0.346 nan 8.210 nan 0.000 0.418 220 Q N -0.840 119.198 119.800 0.398 0.000 2.291 220 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 220 Q C 2.028 178.154 176.000 0.210 0.000 0.970 220 Q CA 1.768 57.819 55.803 0.412 0.000 0.876 220 Q CB -0.456 28.470 28.738 0.314 0.000 0.935 220 Q HN 0.415 nan 8.270 nan 0.000 0.455 221 T N 0.449 115.097 114.554 0.156 0.000 2.951 221 T HA -0.069 4.282 4.350 0.000 0.000 0.268 221 T C 0.525 175.233 174.700 0.013 0.000 1.073 221 T CA 1.253 63.401 62.100 0.080 0.000 1.134 221 T CB -0.018 68.900 68.868 0.083 0.000 0.884 221 T HN 0.211 nan 8.240 nan 0.000 0.479 222 D N -0.677 119.718 120.400 -0.009 0.000 2.398 222 D HA 0.190 4.830 4.640 0.000 0.000 0.210 222 D C -0.748 175.285 176.300 -0.446 0.000 1.094 222 D CA 0.129 54.013 54.000 -0.193 0.000 0.839 222 D CB 0.444 41.099 40.800 -0.241 0.000 0.963 222 D HN 0.380 nan 8.370 nan 0.000 0.506 223 Y N 0.351 120.555 120.300 -0.161 0.000 2.373 223 Y HA 0.252 4.802 4.550 0.000 0.000 0.336 223 Y C -0.254 175.332 175.900 -0.523 0.000 0.979 223 Y CA -1.290 56.544 58.100 -0.443 0.000 1.080 223 Y CB 1.609 39.560 38.460 -0.848 0.000 1.190 223 Y HN -0.327 nan 8.280 nan 0.000 0.446 224 D N 3.247 123.503 120.400 -0.241 0.000 2.483 224 D HA 0.123 4.763 4.640 0.000 0.000 0.220 224 D C 0.273 176.511 176.300 -0.102 0.000 1.173 224 D CA 0.139 54.061 54.000 -0.130 0.000 0.964 224 D CB 0.063 40.801 40.800 -0.103 0.000 1.046 224 D HN 0.425 nan 8.370 nan 0.000 0.517 225 F N 1.821 121.816 119.950 0.074 0.000 2.293 225 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 225 F C 2.615 178.442 175.800 0.044 0.000 1.086 225 F CA 1.222 59.262 58.000 0.066 0.000 1.375 225 F CB -0.584 38.456 39.000 0.067 0.000 1.045 225 F HN 0.469 nan 8.300 nan 0.000 0.516 226 E N 1.032 121.344 120.200 0.187 0.000 2.085 226 E HA -0.231 4.119 4.350 0.000 0.000 0.194 226 E C 1.812 178.457 176.600 0.074 0.000 0.994 226 E CA 1.736 58.202 56.400 0.110 0.000 0.801 226 E CB -0.959 28.784 29.700 0.072 0.000 0.743 226 E HN 0.479 nan 8.360 nan 0.000 0.453 227 K N -1.026 119.400 120.400 0.043 0.000 2.522 227 K HA 0.300 4.620 4.320 0.000 0.000 0.194 227 K C 1.135 177.751 176.600 0.028 0.000 1.026 227 K CA 0.311 56.606 56.287 0.014 0.000 1.119 227 K CB 0.205 32.685 32.500 -0.033 0.000 0.856 227 K HN 0.490 nan 8.250 nan 0.000 0.513 228 G N 2.028 110.876 108.800 0.080 0.000 2.160 228 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 228 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 228 G C -0.281 174.686 174.900 0.113 0.000 1.008 228 G CA 0.111 45.284 45.100 0.122 0.000 0.724 228 G HN 0.441 nan 8.290 nan 0.000 0.514 229 E N -0.072 120.136 120.200 0.014 0.000 2.392 229 E HA 0.493 4.843 4.350 0.000 0.000 0.259 229 E C 0.499 177.049 176.600 -0.083 0.000 1.108 229 E CA 0.289 56.623 56.400 -0.110 0.000 0.916 229 E CB 0.359 29.941 29.700 -0.196 0.000 0.989 229 E HN 0.849 nan 8.360 nan 0.000 0.432 230 H N -1.680 117.269 119.070 -0.202 0.000 2.961 230 H HA 0.370 4.926 4.556 0.000 0.000 0.371 230 H C -0.869 174.049 175.328 -0.684 0.000 1.190 230 H CA -1.427 54.473 56.048 -0.247 0.000 1.138 230 H CB 0.652 30.355 29.762 -0.098 0.000 1.816 230 H HN 0.453 nan 8.280 nan 0.000 0.551 231 R N 1.620 121.681 120.500 -0.732 0.000 2.570 231 R HA 0.258 4.598 4.340 0.000 0.000 0.277 231 R C -0.689 175.328 176.300 -0.471 0.000 1.039 231 R CA -0.170 55.221 56.100 -1.180 0.000 1.065 231 R CB 0.239 30.207 30.300 -0.554 0.000 0.964 231 R HN 0.667 nan 8.270 nan 0.000 0.428 235 F N 2.417 122.223 119.950 -0.240 0.000 2.445 235 F HA 0.516 5.043 4.527 0.000 0.000 0.359 235 F C 0.439 175.834 175.800 -0.674 0.000 1.101 235 F CA -1.315 56.401 58.000 -0.474 0.000 1.177 235 F CB 0.695 39.325 39.000 -0.617 0.000 1.110 235 F HN 0.207 nan 8.300 nan 0.000 0.522 236 V N 5.352 125.020 119.914 -0.410 0.000 2.384 236 V HA 0.310 4.430 4.120 0.000 0.000 0.287 236 V C -0.525 175.278 176.094 -0.484 0.000 1.020 236 V CA -0.825 61.249 62.300 -0.377 0.000 0.850 236 V CB 1.104 32.895 31.823 -0.053 0.000 0.987 236 V HN 0.361 nan 8.190 nan 0.000 0.436 237 F N 3.773 123.691 119.950 -0.054 0.000 2.351 237 F HA 0.699 5.226 4.527 0.000 0.000 0.362 237 F C 0.772 176.517 175.800 -0.093 0.000 1.131 237 F CA -0.389 57.550 58.000 -0.101 0.000 1.187 237 F CB 0.609 39.458 39.000 -0.251 0.000 1.434 237 F HN 0.530 nan 8.300 nan 0.000 0.553 238 A N 2.892 125.826 122.820 0.190 0.000 2.306 238 A HA 0.534 4.854 4.320 0.000 0.000 0.330 238 A C 0.991 178.777 177.584 0.337 0.000 1.146 238 A CA -0.737 51.424 52.037 0.207 0.000 0.827 238 A CB 1.024 20.093 19.000 0.115 0.000 1.178 238 A HN 0.768 nan 8.150 nan 0.000 0.490 239 K N -0.028 120.543 120.400 0.285 0.000 2.365 239 K HA 0.044 4.364 4.320 0.000 0.000 0.197 239 K C 0.088 176.751 176.600 0.105 0.000 1.042 239 K CA 1.261 57.662 56.287 0.190 0.000 0.987 239 K CB 0.164 32.744 32.500 0.134 0.000 0.779 239 K HN 0.867 nan 8.250 nan 0.000 0.484 240 E N -0.363 119.900 120.200 0.105 0.000 2.388 240 E HA 0.182 4.532 4.350 0.000 0.000 0.280 240 E C -1.223 175.422 176.600 0.074 0.000 1.019 240 E CA -0.971 55.473 56.400 0.073 0.000 0.806 240 E CB 1.026 30.758 29.700 0.053 0.000 1.246 240 E HN -0.152 nan 8.360 nan 0.000 0.443 241 R N 2.015 122.553 120.500 0.062 0.000 3.266 241 R HA 0.248 4.588 4.340 0.000 0.000 0.224 241 R C -1.037 175.301 176.300 0.064 0.000 1.525 241 R CA 0.315 56.452 56.100 0.061 0.000 1.364 241 R CB -0.124 30.205 30.300 0.049 0.000 1.276 241 R HN 0.621 nan 8.270 nan 0.000 0.660 242 S N 0.730 116.476 115.700 0.077 0.000 2.656 242 S HA 0.249 4.719 4.470 0.000 0.000 0.273 242 S C 0.821 175.493 174.600 0.120 0.000 1.168 242 S CA -1.029 57.222 58.200 0.085 0.000 0.817 242 S CB 1.012 64.253 63.200 0.068 0.000 1.146 242 S HN 0.329 nan 8.310 nan 0.000 0.475 243 L N 0.612 121.925 121.223 0.149 0.000 2.083 243 L HA -0.090 4.250 4.340 0.000 0.000 0.209 243 L C 3.472 180.443 176.870 0.169 0.000 1.083 243 L CA 2.253 57.246 54.840 0.256 0.000 0.752 243 L CB -1.130 41.102 42.059 0.288 0.000 0.899 243 L HN 0.969 nan 8.230 nan 0.000 0.433 244 Q N 0.074 119.913 119.800 0.066 0.000 2.123 244 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 244 Q C 2.265 178.247 176.000 -0.031 0.000 0.966 244 Q CA 1.358 57.143 55.803 -0.030 0.000 0.845 244 Q CB -1.454 27.277 28.738 -0.011 0.000 0.907 244 Q HN 0.582 nan 8.270 nan 0.000 0.439 245 G N 0.798 109.615 108.800 0.029 0.000 2.421 245 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 245 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 245 G C 1.697 176.618 174.900 0.035 0.000 1.171 245 G CA 1.136 46.262 45.100 0.044 0.000 0.775 245 G HN 0.566 nan 8.290 nan 0.000 0.543 246 I N 0.216 120.827 120.570 0.068 0.000 2.179 246 I HA -0.147 4.023 4.170 0.000 0.000 0.242 246 I C 2.835 178.916 176.117 -0.060 0.000 1.088 246 I CA 1.270 62.625 61.300 0.091 0.000 1.357 246 I CB -0.185 37.977 38.000 0.270 0.000 1.051 246 I HN 0.096 nan 8.210 nan 0.000 0.409 247 R N 1.391 121.759 120.500 -0.221 0.000 2.081 247 R HA -0.215 4.125 4.340 0.000 0.000 0.235 247 R C 2.187 178.292 176.300 -0.326 0.000 1.131 247 R CA 1.688 57.448 56.100 -0.567 0.000 0.960 247 R CB -0.616 29.118 30.300 -0.944 0.000 0.856 247 R HN 0.319 nan 8.270 nan 0.000 0.436 248 E N 0.081 120.174 120.200 -0.179 0.000 2.106 248 E HA -0.113 4.237 4.350 0.000 0.000 0.192 248 E C 1.628 178.195 176.600 -0.055 0.000 0.984 248 E CA 1.302 57.650 56.400 -0.087 0.000 0.806 248 E CB -0.128 29.556 29.700 -0.027 0.000 0.750 248 E HN 0.382 nan 8.360 nan 0.000 0.458 249 A N 1.440 124.227 122.820 -0.054 0.000 1.877 249 A HA -0.137 4.183 4.320 0.000 0.000 0.216 249 A C 2.458 179.996 177.584 -0.078 0.000 1.186 249 A CA 1.363 53.375 52.037 -0.042 0.000 0.620 249 A CB -0.767 18.218 19.000 -0.025 0.000 0.822 249 A HN 0.308 nan 8.150 nan 0.000 0.443 250 L N -0.560 120.545 121.223 -0.197 0.000 2.141 250 L HA -0.165 4.175 4.340 0.000 0.000 0.209 250 L C 1.818 178.634 176.870 -0.089 0.000 1.094 250 L CA 1.241 55.874 54.840 -0.346 0.000 0.763 250 L CB -0.630 40.797 42.059 -1.054 0.000 0.908 250 L HN 0.284 nan 8.230 nan 0.000 0.437 251 D N -0.141 120.224 120.400 -0.058 0.000 2.219 251 D HA -0.109 4.531 4.640 0.000 0.000 0.205 251 D C 1.399 177.765 176.300 0.110 0.000 0.970 251 D CA 0.939 54.994 54.000 0.093 0.000 0.851 251 D CB -0.078 40.727 40.800 0.007 0.000 0.943 251 D HN 0.296 nan 8.370 nan 0.000 0.488 252 N N 0.242 118.979 118.700 0.063 0.000 2.214 252 N HA 0.091 4.831 4.740 0.000 0.000 0.214 252 N C -0.245 175.309 175.510 0.073 0.000 1.132 252 N CA -0.056 53.034 53.050 0.067 0.000 0.856 252 N CB 0.747 39.260 38.487 0.044 0.000 1.020 252 N HN 0.083 nan 8.380 nan 0.000 0.509 253 R N 0.136 120.695 120.500 0.098 0.000 3.641 253 R HA -0.187 4.153 4.340 0.000 0.000 0.286 253 R C 0.145 176.494 176.300 0.081 0.000 1.153 253 R CA 0.450 56.615 56.100 0.109 0.000 0.775 253 R CB -1.960 28.416 30.300 0.126 0.000 1.215 253 R HN 0.142 nan 8.270 nan 0.000 0.474 254 R N 1.829 122.362 120.500 0.056 0.000 4.138 254 R HA 0.073 4.413 4.340 0.000 0.000 0.206 254 R C -0.119 176.286 176.300 0.175 0.000 1.667 254 R CA 0.633 56.790 56.100 0.094 0.000 1.481 254 R CB 0.290 30.571 30.300 -0.032 0.000 1.388 254 R HN 0.337 nan 8.270 nan 0.000 0.776 255 T N -2.466 112.186 114.554 0.163 0.000 2.865 255 T HA 0.827 5.177 4.350 0.000 0.000 0.294 255 T C -0.992 173.779 174.700 0.118 0.000 1.119 255 T CA -0.924 61.210 62.100 0.056 0.000 1.007 255 T CB 2.255 71.136 68.868 0.021 0.000 1.225 255 T HN 0.179 nan 8.240 nan 0.000 0.515 256 A N 0.422 123.242 122.820 -0.001 0.000 2.488 256 A HA 0.859 5.179 4.320 0.000 0.000 0.295 256 A C -0.361 177.126 177.584 -0.161 0.000 1.045 256 A CA -0.601 51.404 52.037 -0.053 0.000 0.703 256 A CB 1.137 20.095 19.000 -0.071 0.000 1.271 256 A HN 1.641 nan 8.150 nan 0.000 0.400 257 A N 1.358 124.109 122.820 -0.116 0.000 2.328 257 A HA 0.583 4.903 4.320 0.000 0.000 0.284 257 A C -0.956 176.572 177.584 -0.093 0.000 1.160 257 A CA -0.181 51.794 52.037 -0.103 0.000 0.818 257 A CB 0.099 19.082 19.000 -0.029 0.000 1.087 257 A HN 1.388 nan 8.150 nan 0.000 0.504 258 Y N 3.068 123.166 120.300 -0.338 0.000 2.356 258 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 258 Y C -1.596 174.366 175.900 0.103 0.000 0.958 258 Y CA -1.834 56.086 58.100 -0.299 0.000 1.196 258 Y CB 0.951 38.931 38.460 -0.802 0.000 1.137 258 Y HN 0.535 nan 8.280 nan 0.000 0.485 259 F N 7.275 127.192 119.950 -0.056 0.000 2.612 259 F HA 0.439 4.966 4.527 0.000 0.000 0.332 259 F C 0.164 175.938 175.800 -0.043 0.000 1.167 259 F CA -0.418 57.505 58.000 -0.128 0.000 0.970 259 F CB 0.357 39.278 39.000 -0.131 0.000 1.234 259 F HN 0.907 nan 8.300 nan 0.000 0.453 260 H N 2.533 121.098 119.070 -0.841 0.000 1.452 260 H HA -0.290 4.266 4.556 0.000 0.000 0.090 260 H C 0.504 175.783 175.328 -0.081 0.000 0.648 260 H CA 1.427 57.103 56.048 -0.619 0.000 1.901 260 H CB -0.381 28.908 29.762 -0.789 0.000 2.257 260 H HN 0.715 nan 8.280 nan 0.000 0.961 261 E N 1.285 121.574 120.200 0.149 0.000 2.474 261 E HA 0.201 4.551 4.350 0.000 0.000 0.195 261 E C -0.064 176.718 176.600 0.303 0.000 1.039 261 E CA -0.081 56.463 56.400 0.240 0.000 0.881 261 E CB 0.341 30.132 29.700 0.153 0.000 0.970 261 E HN 0.138 nan 8.360 nan 0.000 0.486 262 L N 1.438 122.824 121.223 0.272 0.000 2.357 262 L HA 0.390 4.730 4.340 0.000 0.000 0.273 262 L C -0.452 176.602 176.870 0.307 0.000 1.080 262 L CA -0.808 54.192 54.840 0.266 0.000 0.803 262 L CB 0.858 43.010 42.059 0.154 0.000 1.174 262 L HN 0.000 nan 8.230 nan 0.000 0.443 263 L N 3.777 125.114 121.223 0.191 0.000 2.376 263 L HA 0.575 4.915 4.340 0.000 0.000 0.275 263 L C -0.845 175.983 176.870 -0.070 0.000 0.987 263 L CA 0.054 54.875 54.840 -0.031 0.000 0.828 263 L CB 1.515 43.363 42.059 -0.351 0.000 1.249 263 L HN 0.365 nan 8.230 nan 0.000 0.409 264 I N 4.912 125.458 120.570 -0.040 0.000 2.378 264 I HA 0.898 5.068 4.170 0.000 0.000 0.291 264 I C 0.494 176.595 176.117 -0.027 0.000 0.992 264 I CA -0.230 61.073 61.300 0.006 0.000 1.154 264 I CB 1.638 39.681 38.000 0.071 0.000 1.315 264 I HN 0.723 nan 8.210 nan 0.000 0.448 265 G N 4.572 113.369 108.800 -0.006 0.000 2.342 265 G HA2 0.350 4.310 3.960 0.000 0.000 0.297 265 G HA3 0.350 4.310 3.960 0.000 0.000 0.297 265 G C -1.442 173.475 174.900 0.029 0.000 1.313 265 G CA -1.108 43.997 45.100 0.008 0.000 0.830 265 G HN 0.411 nan 8.290 nan 0.000 0.506 266 R N 0.373 120.896 120.500 0.038 0.000 2.491 266 R HA 0.171 4.511 4.340 0.000 0.000 0.283 266 R C 1.371 177.700 176.300 0.049 0.000 1.072 266 R CA 0.042 56.168 56.100 0.044 0.000 1.048 266 R CB 1.366 31.693 30.300 0.045 0.000 0.983 266 R HN 0.836 nan 8.270 nan 0.000 0.450 267 E N 2.215 122.451 120.200 0.060 0.000 2.130 267 E HA -0.277 4.073 4.350 0.000 0.000 0.196 267 E C 0.796 177.444 176.600 0.080 0.000 0.998 267 E CA 2.099 58.547 56.400 0.080 0.000 0.806 267 E CB 0.106 29.847 29.700 0.069 0.000 0.738 267 E HN 0.683 nan 8.360 nan 0.000 0.459 268 D N -0.201 120.232 120.400 0.055 0.000 2.350 268 D HA -0.157 4.483 4.640 0.000 0.000 0.216 268 D C 1.825 178.142 176.300 0.029 0.000 0.968 268 D CA 0.746 54.774 54.000 0.046 0.000 0.894 268 D CB -0.138 40.684 40.800 0.036 0.000 0.909 268 D HN 0.365 nan 8.370 nan 0.000 0.520 269 L N -1.131 120.100 121.223 0.014 0.000 2.445 269 L HA 0.122 4.462 4.340 0.000 0.000 0.207 269 L C 1.858 178.733 176.870 0.009 0.000 1.053 269 L CA -0.100 54.702 54.840 -0.064 0.000 0.841 269 L CB -0.005 41.988 42.059 -0.110 0.000 1.074 269 L HN -0.007 nan 8.230 nan 0.000 0.479 270 L N 0.231 121.503 121.223 0.083 0.000 2.109 270 L HA -0.099 4.241 4.340 0.000 0.000 0.207 270 L C 2.618 179.728 176.870 0.401 0.000 1.086 270 L CA 1.552 56.514 54.840 0.204 0.000 0.760 270 L CB -0.761 41.389 42.059 0.152 0.000 0.910 270 L HN 0.164 nan 8.230 nan 0.000 0.437 271 R N 0.306 120.986 120.500 0.301 0.000 2.082 271 R HA -0.132 4.208 4.340 0.000 0.000 0.234 271 R C -0.611 175.925 176.300 0.393 0.000 1.136 271 R CA 1.963 58.278 56.100 0.359 0.000 0.935 271 R CB -1.307 29.130 30.300 0.228 0.000 0.842 271 R HN 0.251 nan 8.270 nan 0.000 0.430 272 P HA -0.141 nan 4.420 nan 0.000 0.223 272 P C 1.012 178.456 177.300 0.241 0.000 1.151 272 P CA 0.986 64.217 63.100 0.219 0.000 0.787 272 P CB -0.183 31.592 31.700 0.125 0.000 0.788 273 F N -0.023 120.012 119.950 0.143 0.000 2.163 273 F HA -0.062 4.465 4.527 0.000 0.000 0.297 273 F C 2.175 178.139 175.800 0.273 0.000 1.094 273 F CA 0.835 58.922 58.000 0.145 0.000 1.290 273 F CB -0.809 38.256 39.000 0.108 0.000 1.017 273 F HN -0.258 nan 8.300 nan 0.000 0.483 274 F N 1.336 121.495 119.950 0.349 0.000 2.171 274 F HA -0.160 4.367 4.527 0.000 0.000 0.300 274 F C 2.509 178.274 175.800 -0.059 0.000 1.090 274 F CA 1.880 59.984 58.000 0.174 0.000 1.293 274 F CB -0.642 38.434 39.000 0.126 0.000 1.013 274 F HN 0.020 nan 8.300 nan 0.000 0.486 275 E N 0.636 120.867 120.200 0.051 0.000 2.204 275 E HA -0.193 4.157 4.350 0.000 0.000 0.195 275 E C 1.695 178.195 176.600 -0.167 0.000 0.990 275 E CA 0.985 57.365 56.400 -0.033 0.000 0.821 275 E CB -0.064 29.759 29.700 0.205 0.000 0.750 275 E HN 0.369 nan 8.360 nan 0.000 0.477 276 K N -0.522 119.765 120.400 -0.189 0.000 2.400 276 K HA 0.053 4.373 4.320 0.000 0.000 0.194 276 K C 2.005 178.409 176.600 -0.328 0.000 1.033 276 K CA 0.232 56.385 56.287 -0.223 0.000 1.021 276 K CB -0.085 32.287 32.500 -0.213 0.000 0.808 276 K HN 0.182 nan 8.250 nan 0.000 0.505 277 C N 1.184 120.215 119.300 -0.448 0.000 2.495 277 C HA 0.073 4.533 4.460 0.000 0.000 0.275 277 C C 1.207 175.945 174.990 -0.420 0.000 1.392 277 C CA -0.368 58.384 59.018 -0.444 0.000 1.766 277 C CB -0.331 27.159 27.740 -0.416 0.000 1.933 277 C HN 0.161 nan 8.230 nan 0.000 0.519 278 V N -0.926 118.685 119.914 -0.504 0.000 2.823 278 V HA 0.563 4.683 4.120 0.000 0.000 0.312 278 V C -0.815 175.127 176.094 -0.254 0.000 1.072 278 V CA -0.872 61.187 62.300 -0.401 0.000 0.937 278 V CB 1.870 33.364 31.823 -0.549 0.000 1.013 278 V HN 0.178 nan 8.190 nan 0.000 0.430 279 K N 3.945 124.250 120.400 -0.159 0.000 2.464 279 K HA 0.645 4.965 4.320 0.000 0.000 0.252 279 K C -1.274 175.291 176.600 -0.059 0.000 1.000 279 K CA -0.613 55.618 56.287 -0.093 0.000 0.951 279 K CB 1.033 33.492 32.500 -0.068 0.000 1.183 279 K HN 0.838 nan 8.250 nan 0.000 0.445 280 I N 3.819 124.367 120.570 -0.038 0.000 2.331 280 I HA 0.234 4.404 4.170 0.000 0.000 0.292 280 I C -0.307 175.819 176.117 0.015 0.000 0.998 280 I CA -0.370 60.932 61.300 0.002 0.000 1.267 280 I CB 1.442 39.468 38.000 0.042 0.000 1.386 280 I HN 0.544 nan 8.210 nan 0.000 0.476 281 E N 5.016 125.227 120.200 0.017 0.000 2.292 281 E HA 0.228 4.578 4.350 0.000 0.000 0.272 281 E C -1.133 175.481 176.600 0.023 0.000 0.881 281 E CA -0.844 55.567 56.400 0.018 0.000 0.754 281 E CB 2.467 32.172 29.700 0.007 0.000 1.201 281 E HN 0.501 nan 8.360 nan 0.000 0.425 282 E N 2.784 123.000 120.200 0.026 0.000 2.104 282 E HA 0.067 4.417 4.350 0.000 0.000 0.278 282 E C 0.187 176.797 176.600 0.017 0.000 1.127 282 E CA -0.118 56.297 56.400 0.026 0.000 0.897 282 E CB 0.677 30.397 29.700 0.034 0.000 1.043 282 E HN 0.325 nan 8.360 nan 0.000 0.410 283 V N 3.207 123.128 119.914 0.012 0.000 2.788 283 V HA 0.005 4.125 4.120 0.000 0.000 0.251 283 V C 0.801 176.897 176.094 0.004 0.000 1.068 283 V CA 1.129 63.433 62.300 0.006 0.000 1.090 283 V CB 0.249 32.074 31.823 0.003 0.000 0.710 283 V HN 0.635 nan 8.190 nan 0.000 0.467 284 S N -1.353 114.348 115.700 0.003 0.000 2.627 284 S HA 0.662 5.132 4.470 0.000 0.000 0.268 284 S C -1.160 173.437 174.600 -0.005 0.000 1.130 284 S CA -0.756 57.443 58.200 -0.001 0.000 0.819 284 S CB 1.909 65.104 63.200 -0.008 0.000 1.100 284 S HN 0.355 nan 8.310 nan 0.000 0.465 285 R N 0.911 121.410 120.500 -0.002 0.000 2.716 285 R HA 0.624 4.964 4.340 0.000 0.000 0.271 285 R C -1.639 174.665 176.300 0.007 0.000 1.028 285 R CA -0.269 55.831 56.100 -0.001 0.000 0.883 285 R CB 1.184 31.512 30.300 0.047 0.000 1.250 285 R HN 0.999 nan 8.270 nan 0.000 0.465 286 N N -1.043 117.666 118.700 0.016 0.000 3.428 286 N HA 0.053 4.793 4.740 0.000 0.000 0.332 286 N C -0.052 175.518 175.510 0.099 0.000 1.452 286 N CA 0.027 53.103 53.050 0.043 0.000 0.865 286 N CB -0.239 38.258 38.487 0.016 0.000 1.871 286 N HN 0.438 nan 8.380 nan 0.000 0.474 287 E N -0.931 119.324 120.200 0.092 0.000 2.208 287 E HA -0.050 4.300 4.350 0.000 0.000 0.193 287 E C 1.440 178.141 176.600 0.168 0.000 0.988 287 E CA 1.555 58.038 56.400 0.139 0.000 0.828 287 E CB -0.735 29.017 29.700 0.087 0.000 0.763 287 E HN 0.576 nan 8.360 nan 0.000 0.478 288 Q N -1.212 118.625 119.800 0.062 0.000 2.398 288 Q HA 0.415 4.755 4.340 0.000 0.000 0.204 288 Q C 0.960 176.860 176.000 -0.167 0.000 0.932 288 Q CA 0.802 56.610 55.803 0.009 0.000 0.916 288 Q CB 1.414 30.144 28.738 -0.013 0.000 1.024 288 Q HN 0.648 nan 8.270 nan 0.000 0.504 289 G N -1.828 106.718 108.800 -0.423 0.000 2.352 289 G HA2 0.256 4.216 3.960 0.000 0.000 0.283 289 G HA3 0.256 4.216 3.960 0.000 0.000 0.283 289 G C -1.809 172.662 174.900 -0.715 0.000 1.308 289 G CA -0.682 43.745 45.100 -1.120 0.000 0.892 289 G HN -0.126 nan 8.290 nan 0.000 0.504 290 V N -0.000 119.547 119.914 -0.611 0.000 2.735 290 V HA 0.759 4.880 4.120 0.000 0.000 0.310 290 V C -0.095 175.921 176.094 -0.130 0.000 1.061 290 V CA -0.571 61.586 62.300 -0.238 0.000 0.913 290 V CB 2.015 33.781 31.823 -0.096 0.000 1.005 290 V HN 0.898 nan 8.190 nan 0.000 0.428 291 T N 5.905 120.421 114.554 -0.063 0.000 2.770 291 T HA 0.673 5.023 4.350 0.000 0.000 0.283 291 T C -0.391 174.309 174.700 -0.000 0.000 0.988 291 T CA -0.192 61.892 62.100 -0.027 0.000 0.957 291 T CB 0.606 69.462 68.868 -0.022 0.000 0.930 291 T HN 0.338 nan 8.240 nan 0.000 0.443 292 L N 2.449 123.682 121.223 0.017 0.000 2.332 292 L HA 0.746 5.086 4.340 0.000 0.000 0.269 292 L C 0.345 177.235 176.870 0.032 0.000 1.016 292 L CA -1.007 53.852 54.840 0.030 0.000 0.809 292 L CB 1.847 43.935 42.059 0.048 0.000 1.280 292 L HN 0.646 nan 8.230 nan 0.000 0.447 293 S N 1.398 117.115 115.700 0.028 0.000 2.707 293 S HA 0.654 5.124 4.470 0.000 0.000 0.312 293 S C -0.861 173.755 174.600 0.026 0.000 1.116 293 S CA -0.658 57.558 58.200 0.027 0.000 1.078 293 S CB 0.568 63.774 63.200 0.009 0.000 0.997 293 S HN 0.443 nan 8.310 nan 0.000 0.477 294 I N 3.460 124.057 120.570 0.046 0.000 2.339 294 I HA 0.377 4.547 4.170 0.000 0.000 0.290 294 I C -0.248 175.904 176.117 0.058 0.000 0.994 294 I CA -0.428 60.886 61.300 0.023 0.000 1.191 294 I CB 1.911 39.905 38.000 -0.010 0.000 1.343 294 I HN 0.562 nan 8.210 nan 0.000 0.458 295 T N 4.313 118.864 114.554 -0.004 0.000 2.807 295 T HA 0.230 4.580 4.350 0.000 0.000 0.279 295 T C -0.123 174.540 174.700 -0.062 0.000 0.993 295 T CA -0.646 61.450 62.100 -0.006 0.000 0.970 295 T CB 1.217 70.067 68.868 -0.029 0.000 0.950 295 T HN 0.390 nan 8.240 nan 0.000 0.441 296 N N 2.787 121.462 118.700 -0.042 0.000 2.401 296 N HA 0.128 4.868 4.740 0.000 0.000 0.255 296 N C 0.793 176.209 175.510 -0.157 0.000 1.110 296 N CA -0.563 52.415 53.050 -0.120 0.000 0.949 296 N CB 0.872 39.312 38.487 -0.078 0.000 1.110 296 N HN 0.521 nan 8.380 nan 0.000 0.490 297 V N 1.022 120.831 119.914 -0.174 0.000 3.421 297 V HA 0.271 4.391 4.120 0.000 0.000 0.316 297 V C 0.753 176.731 176.094 -0.194 0.000 1.347 297 V CA 0.092 62.326 62.300 -0.110 0.000 1.183 297 V CB -1.022 30.759 31.823 -0.070 0.000 1.092 297 V HN 0.645 nan 8.190 nan 0.000 0.433 298 T N -3.929 110.389 114.554 -0.392 0.000 2.905 298 T HA 0.488 4.838 4.350 0.000 0.000 0.283 298 T C 0.172 174.518 174.700 -0.591 0.000 1.031 298 T CA -0.159 61.729 62.100 -0.353 0.000 1.002 298 T CB 2.007 70.770 68.868 -0.176 0.000 1.200 298 T HN 0.071 nan 8.240 nan 0.000 0.560 299 D N 0.038 120.340 120.400 -0.164 0.000 2.339 299 D HA 0.254 4.894 4.640 0.000 0.000 0.217 299 D C 0.148 176.480 176.300 0.053 0.000 1.050 299 D CA 0.246 54.255 54.000 0.015 0.000 0.856 299 D CB -0.036 40.852 40.800 0.147 0.000 0.922 299 D HN 0.420 nan 8.370 nan 0.000 0.518 300 L N 1.040 122.279 121.223 0.027 0.000 2.282 300 L HA 0.323 4.663 4.340 0.000 0.000 0.288 300 L C 0.318 177.246 176.870 0.097 0.000 1.033 300 L CA -0.790 54.128 54.840 0.131 0.000 0.807 300 L CB 2.147 44.330 42.059 0.205 0.000 1.209 300 L HN -0.259 nan 8.230 nan 0.000 0.423 301 V N 5.513 125.507 119.914 0.133 0.000 2.686 301 V HA 0.307 4.427 4.120 0.000 0.000 0.295 301 V C -0.046 176.097 176.094 0.082 0.000 1.055 301 V CA -0.063 62.286 62.300 0.081 0.000 1.050 301 V CB 1.340 33.213 31.823 0.083 0.000 0.984 301 V HN 0.524 nan 8.190 nan 0.000 0.482 302 L N 6.894 128.114 121.223 -0.005 0.000 2.385 302 L HA 0.620 4.960 4.340 0.000 0.000 0.273 302 L C -0.470 176.329 176.870 -0.118 0.000 0.990 302 L CA -0.596 54.206 54.840 -0.064 0.000 0.821 302 L CB 1.904 43.920 42.059 -0.072 0.000 1.279 302 L HN 0.513 nan 8.230 nan 0.000 0.412 303 K N 4.998 125.328 120.400 -0.117 0.000 2.450 303 K HA 0.640 4.960 4.320 0.000 0.000 0.257 303 K C -1.324 175.193 176.600 -0.138 0.000 0.953 303 K CA -0.490 55.723 56.287 -0.123 0.000 0.844 303 K CB 2.074 34.545 32.500 -0.048 0.000 1.103 303 K HN 0.431 nan 8.250 nan 0.000 0.429 304 L N 2.667 123.765 121.223 -0.210 0.000 2.317 304 L HA 0.541 4.881 4.340 0.000 0.000 0.281 304 L C -0.328 176.542 176.870 0.000 0.000 1.024 304 L CA -0.862 53.874 54.840 -0.173 0.000 0.810 304 L CB 1.396 43.131 42.059 -0.540 0.000 1.240 304 L HN 0.511 nan 8.230 nan 0.000 0.427 305 K N 3.221 123.729 120.400 0.180 0.000 2.541 305 K HA 0.277 4.597 4.320 0.000 0.000 0.250 305 K C -0.774 176.011 176.600 0.309 0.000 0.950 305 K CA -0.822 55.594 56.287 0.216 0.000 0.805 305 K CB 2.057 34.632 32.500 0.126 0.000 1.166 305 K HN 0.495 nan 8.250 nan 0.000 0.430 306 K N 2.527 123.088 120.400 0.269 0.000 2.489 306 K HA 0.003 4.323 4.320 0.000 0.000 0.278 306 K C -0.202 176.484 176.600 0.143 0.000 1.000 306 K CA 0.611 56.985 56.287 0.145 0.000 1.012 306 K CB 0.476 32.837 32.500 -0.231 0.000 0.903 306 K HN 0.752 nan 8.250 nan 0.000 0.485 307 T N 0.437 115.103 114.554 0.185 0.000 2.804 307 T HA 0.612 4.962 4.350 0.000 0.000 0.272 307 T C -0.118 174.749 174.700 0.279 0.000 0.986 307 T CA -0.722 61.486 62.100 0.179 0.000 0.999 307 T CB 0.852 69.803 68.868 0.138 0.000 1.307 307 T HN 0.651 nan 8.240 nan 0.000 0.586 308 A N 1.820 124.757 122.820 0.194 0.000 2.565 308 A HA 0.509 4.829 4.320 0.000 0.000 0.237 308 A C 0.486 178.214 177.584 0.241 0.000 1.053 308 A CA 0.096 52.228 52.037 0.158 0.000 0.755 308 A CB -0.968 18.066 19.000 0.056 0.000 0.980 308 A HN 1.278 nan 8.150 nan 0.000 0.506 309 H N 0.038 119.135 119.070 0.045 0.000 2.932 309 H HA 0.418 4.974 4.556 0.000 0.000 0.307 309 H C -1.661 173.698 175.328 0.051 0.000 1.391 309 H CA -0.847 55.248 56.048 0.078 0.000 1.130 309 H CB 0.496 30.364 29.762 0.177 0.000 1.836 309 H HN 0.510 nan 8.280 nan 0.000 0.522 310 D N 0.454 120.917 120.400 0.106 0.000 2.343 310 D HA 0.060 4.700 4.640 0.000 0.000 0.255 310 D C 1.099 177.430 176.300 0.052 0.000 1.187 310 D CA 0.349 54.364 54.000 0.024 0.000 0.875 310 D CB 1.433 42.273 40.800 0.067 0.000 1.136 310 D HN 0.611 nan 8.370 nan 0.000 0.469 311 T N 3.212 117.710 114.554 -0.093 0.000 2.929 311 T HA -0.077 4.273 4.350 0.000 0.000 0.271 311 T C 1.738 176.481 174.700 0.072 0.000 1.085 311 T CA 0.915 62.980 62.100 -0.057 0.000 1.125 311 T CB -0.178 68.632 68.868 -0.097 0.000 0.874 311 T HN 0.462 nan 8.240 nan 0.000 0.494 312 L N 0.329 121.600 121.223 0.080 0.000 2.552 312 L HA 0.262 4.602 4.340 0.000 0.000 0.227 312 L C 0.444 177.422 176.870 0.179 0.000 1.146 312 L CA -0.069 54.832 54.840 0.101 0.000 0.858 312 L CB -0.063 42.035 42.059 0.066 0.000 0.969 312 L HN 0.204 nan 8.230 nan 0.000 0.451 313 L N 0.966 122.331 121.223 0.237 0.000 2.287 313 L HA 0.306 4.646 4.340 0.000 0.000 0.280 313 L C -0.318 176.763 176.870 0.352 0.000 1.055 313 L CA -0.221 54.824 54.840 0.342 0.000 0.863 313 L CB 0.985 43.257 42.059 0.355 0.000 1.245 313 L HN -0.274 nan 8.230 nan 0.000 0.432 314 V N 6.958 127.026 119.914 0.256 0.000 2.389 314 V HA 0.358 4.478 4.120 0.000 0.000 0.264 314 V C -0.203 175.988 176.094 0.160 0.000 1.049 314 V CA -0.269 62.107 62.300 0.127 0.000 0.932 314 V CB -0.360 31.510 31.823 0.079 0.000 1.011 314 V HN 0.726 nan 8.190 nan 0.000 0.475 315 Y N 3.270 123.490 120.300 -0.133 0.000 2.829 315 Y HA 0.785 5.335 4.550 0.000 0.000 0.322 315 Y C -0.330 175.411 175.900 -0.265 0.000 1.357 315 Y CA -2.677 55.295 58.100 -0.214 0.000 1.081 315 Y CB 0.596 38.845 38.460 -0.352 0.000 1.339 315 Y HN 0.487 nan 8.280 nan 0.000 0.469 316 F N 0.510 120.515 119.950 0.091 0.000 2.650 316 F HA 0.355 4.882 4.527 0.000 0.000 0.355 316 F C 0.968 176.694 175.800 -0.124 0.000 1.163 316 F CA -0.478 57.509 58.000 -0.021 0.000 1.374 316 F CB 0.457 39.453 39.000 -0.006 0.000 1.065 316 F HN 0.611 nan 8.300 nan 0.000 0.616 317 R N -0.062 120.519 120.500 0.135 0.000 2.156 317 R HA 0.186 4.526 4.340 0.000 0.000 0.207 317 R C -0.240 176.194 176.300 0.224 0.000 1.040 317 R CA 0.816 56.952 56.100 0.060 0.000 1.013 317 R CB 0.003 30.312 30.300 0.014 0.000 0.931 317 R HN 0.743 nan 8.270 nan 0.000 0.465 321 L N 3.637 124.633 121.223 -0.380 0.000 2.270 321 L HA 0.462 4.802 4.340 0.000 0.000 0.286 321 L C 0.702 177.562 176.870 -0.018 0.000 1.059 321 L CA -0.211 54.435 54.840 -0.322 0.000 0.839 321 L CB 0.343 42.221 42.059 -0.301 0.000 1.221 321 L HN 0.414 nan 8.230 nan 0.000 0.431 322 K N 3.727 124.217 120.400 0.149 0.000 2.276 322 K HA 0.230 4.550 4.320 0.000 0.000 0.259 322 K C -2.206 174.431 176.600 0.062 0.000 1.001 322 K CA -1.481 54.871 56.287 0.109 0.000 0.927 322 K CB 0.142 32.720 32.500 0.130 0.000 0.969 322 K HN 0.219 nan 8.250 nan 0.000 0.490 323 P HA -0.063 nan 4.420 nan 0.000 0.268 323 P C -1.116 176.148 177.300 -0.060 0.000 1.204 323 P CA 0.526 63.554 63.100 -0.120 0.000 0.768 323 P CB 0.344 32.022 31.700 -0.036 0.000 0.842 324 H N -0.959 118.113 119.070 0.004 0.000 2.741 324 H HA -0.127 4.429 4.556 0.000 0.000 0.305 324 H C -0.462 174.838 175.328 -0.047 0.000 1.169 324 H CA 0.965 56.999 56.048 -0.023 0.000 1.144 324 H CB -2.291 27.458 29.762 -0.022 0.000 1.397 324 H HN 0.340 nan 8.280 nan 0.000 0.409 325 T N 0.720 115.271 114.554 -0.005 0.000 2.861 325 T HA 0.434 4.784 4.350 0.000 0.000 0.287 325 T C 0.523 175.103 174.700 -0.201 0.000 1.003 325 T CA -0.841 61.178 62.100 -0.135 0.000 0.977 325 T CB 2.649 71.403 68.868 -0.190 0.000 0.996 325 T HN 0.278 nan 8.240 nan 0.000 0.448 326 R N 2.323 122.648 120.500 -0.293 0.000 2.312 326 R HA 0.496 4.836 4.340 0.000 0.000 0.311 326 R C -1.433 174.628 176.300 -0.398 0.000 1.004 326 R CA -0.459 55.514 56.100 -0.212 0.000 0.902 326 R CB 0.553 30.779 30.300 -0.123 0.000 1.073 326 R HN 0.612 nan 8.270 nan 0.000 0.457 327 Y N 1.041 121.303 120.300 -0.064 0.000 2.468 327 Y HA 0.293 4.843 4.550 0.000 0.000 0.342 327 Y C 0.125 175.996 175.900 -0.048 0.000 1.021 327 Y CA -0.714 57.348 58.100 -0.064 0.000 1.079 327 Y CB 2.525 40.928 38.460 -0.095 0.000 1.226 327 Y HN 0.452 nan 8.280 nan 0.000 0.460 328 T N 3.170 117.791 114.554 0.112 0.000 2.733 328 T HA 0.510 4.860 4.350 0.000 0.000 0.294 328 T C -0.687 174.061 174.700 0.081 0.000 0.956 328 T CA -0.573 61.568 62.100 0.067 0.000 0.987 328 T CB 0.335 69.222 68.868 0.033 0.000 0.920 328 T HN 0.312 nan 8.240 nan 0.000 0.470 329 V N 4.132 124.088 119.914 0.071 0.000 2.407 329 V HA 0.533 4.653 4.120 0.000 0.000 0.291 329 V C 0.038 176.173 176.094 0.068 0.000 1.018 329 V CA -1.020 61.332 62.300 0.087 0.000 0.842 329 V CB 1.534 33.417 31.823 0.099 0.000 0.996 329 V HN 0.671 nan 8.190 nan 0.000 0.426 330 R N 4.475 125.014 120.500 0.066 0.000 2.312 330 R HA 0.686 5.026 4.340 0.000 0.000 0.311 330 R C -1.262 175.057 176.300 0.032 0.000 1.004 330 R CA -0.269 55.844 56.100 0.021 0.000 0.902 330 R CB 0.979 31.282 30.300 0.005 0.000 1.073 330 R HN 0.577 nan 8.270 nan 0.000 0.457 331 I N 3.765 124.313 120.570 -0.035 0.000 2.382 331 I HA 0.401 4.571 4.170 0.000 0.000 0.286 331 I C 0.590 176.598 176.117 -0.182 0.000 1.002 331 I CA -0.307 60.975 61.300 -0.029 0.000 1.135 331 I CB 1.863 39.852 38.000 -0.019 0.000 1.288 331 I HN 0.741 nan 8.210 nan 0.000 0.448 332 G N 5.176 113.938 108.800 -0.064 0.000 2.420 332 G HA2 0.531 4.491 3.960 0.000 0.000 0.284 332 G HA3 0.531 4.491 3.960 0.000 0.000 0.284 332 G C -0.966 173.982 174.900 0.080 0.000 1.177 332 G CA -0.213 44.828 45.100 -0.098 0.000 0.841 332 G HN 0.232 nan 8.290 nan 0.000 0.527 333 F N 0.912 120.894 119.950 0.053 0.000 2.332 333 F HA 0.576 5.103 4.527 0.000 0.000 0.368 333 F C 0.896 176.719 175.800 0.039 0.000 1.110 333 F CA -1.570 56.459 58.000 0.047 0.000 1.087 333 F CB 0.582 39.604 39.000 0.037 0.000 1.235 333 F HN 0.638 nan 8.300 nan 0.000 0.470 334 K N 0.878 121.413 120.400 0.225 0.000 2.179 334 K HA 0.606 4.926 4.320 0.000 0.000 0.238 334 K C 0.915 177.573 176.600 0.098 0.000 1.033 334 K CA 0.092 56.456 56.287 0.128 0.000 0.926 334 K CB 0.066 32.622 32.500 0.094 0.000 1.151 334 K HN 0.516 nan 8.250 nan 0.000 0.492 335 Q N -1.922 117.916 119.800 0.064 0.000 2.163 335 Q HA -0.234 4.106 4.340 0.000 0.000 0.450 335 Q C 1.700 177.728 176.000 0.047 0.000 0.743 335 Q CA 2.645 58.474 55.803 0.043 0.000 0.858 335 Q CB -1.734 27.020 28.738 0.027 0.000 3.440 335 Q HN 1.668 nan 8.270 nan 0.000 0.898 336 G N 0.360 109.175 108.800 0.025 0.000 3.088 336 G HA2 0.378 4.338 3.960 0.000 0.000 0.217 336 G HA3 0.378 4.338 3.960 0.000 0.000 0.217 336 G C 0.731 175.622 174.900 -0.016 0.000 1.159 336 G CA 0.289 45.399 45.100 0.016 0.000 0.760 336 G HN 0.924 nan 8.290 nan 0.000 0.550 337 I N -2.262 118.282 120.570 -0.045 0.000 2.932 337 I HA 0.435 4.605 4.170 0.000 0.000 0.295 337 I C 0.976 176.846 176.117 -0.412 0.000 1.227 337 I CA 0.544 61.733 61.300 -0.186 0.000 1.429 337 I CB 0.840 38.733 38.000 -0.178 0.000 1.339 337 I HN 0.014 nan 8.210 nan 0.000 0.589 338 K N 4.352 124.449 120.400 -0.504 0.000 2.374 338 K HA 0.609 4.929 4.320 0.000 0.000 0.202 338 K C 0.413 176.504 176.600 -0.847 0.000 1.040 338 K CA 0.337 56.294 56.287 -0.551 0.000 1.085 338 K CB 0.278 32.651 32.500 -0.211 0.000 0.873 338 K HN 1.303 nan 8.250 nan 0.000 0.539 339 G N -2.410 105.785 108.800 -1.008 0.000 2.333 339 G HA2 0.563 4.523 3.960 0.000 0.000 0.288 339 G HA3 0.563 4.523 3.960 0.000 0.000 0.288 339 G C -0.018 174.716 174.900 -0.277 0.000 1.286 339 G CA 0.343 45.076 45.100 -0.611 0.000 0.865 339 G HN 1.334 nan 8.290 nan 0.000 0.506 340 G N -1.298 107.453 108.800 -0.082 0.000 2.352 340 G HA2 0.449 4.409 3.960 0.000 0.000 0.283 340 G HA3 0.449 4.409 3.960 0.000 0.000 0.283 340 G C -2.265 172.643 174.900 0.014 0.000 1.308 340 G CA -0.177 44.910 45.100 -0.021 0.000 0.892 340 G HN 0.753 nan 8.290 nan 0.000 0.504 341 D N 0.693 121.104 120.400 0.018 0.000 2.373 341 D HA 0.452 5.092 4.640 0.000 0.000 0.227 341 D C 0.200 176.485 176.300 -0.024 0.000 1.091 341 D CA -0.117 53.879 54.000 -0.007 0.000 0.840 341 D CB 1.818 42.611 40.800 -0.011 0.000 1.060 341 D HN 0.269 nan 8.370 nan 0.000 0.502 342 V N 4.441 124.280 119.914 -0.124 0.000 2.338 342 V HA 0.092 4.212 4.120 0.000 0.000 0.255 342 V C 0.232 176.208 176.094 -0.197 0.000 1.082 342 V CA -0.519 61.541 62.300 -0.401 0.000 0.951 342 V CB -0.287 31.273 31.823 -0.438 0.000 1.102 342 V HN 0.322 nan 8.190 nan 0.000 0.489 343 N N 5.757 124.423 118.700 -0.057 0.000 2.456 343 N HA 0.739 5.479 4.740 0.000 0.000 0.288 343 N C -0.671 174.962 175.510 0.204 0.000 1.059 343 N CA -0.188 52.858 53.050 -0.007 0.000 0.946 343 N CB 2.004 40.541 38.487 0.083 0.000 1.150 343 N HN 0.578 nan 8.380 nan 0.000 0.479 344 F N -1.877 118.149 119.950 0.126 0.000 2.703 344 F HA 0.432 4.959 4.527 0.000 0.000 0.308 344 F C -0.451 175.404 175.800 0.091 0.000 1.126 344 F CA -1.209 56.880 58.000 0.147 0.000 0.959 344 F CB 1.220 40.375 39.000 0.259 0.000 1.297 344 F HN 0.220 nan 8.300 nan 0.000 0.441 345 E N 1.359 121.747 120.200 0.314 0.000 2.249 345 E HA 0.551 4.901 4.350 0.000 0.000 0.280 345 E C -1.342 175.361 176.600 0.171 0.000 1.016 345 E CA -0.880 55.622 56.400 0.171 0.000 0.830 345 E CB 1.849 31.622 29.700 0.121 0.000 1.081 345 E HN 0.647 nan 8.360 nan 0.000 0.395 346 V N 5.332 125.256 119.914 0.016 0.000 2.299 346 V HA 0.002 4.122 4.120 0.000 0.000 0.255 346 V C 1.525 177.607 176.094 -0.020 0.000 1.100 346 V CA 0.201 62.413 62.300 -0.146 0.000 0.938 346 V CB 0.015 31.500 31.823 -0.563 0.000 1.139 346 V HN 0.927 nan 8.190 nan 0.000 0.490 347 T N 0.546 115.112 114.554 0.020 0.000 2.849 347 T HA -0.186 4.164 4.350 0.000 0.000 0.270 347 T C 1.252 176.012 174.700 0.101 0.000 1.066 347 T CA 1.655 63.793 62.100 0.063 0.000 1.130 347 T CB -0.309 68.589 68.868 0.050 0.000 0.864 347 T HN 0.674 nan 8.240 nan 0.000 0.481 348 N N -0.230 118.548 118.700 0.131 0.000 2.230 348 N HA 0.072 4.812 4.740 0.000 0.000 0.202 348 N C -0.754 175.030 175.510 0.456 0.000 1.119 348 N CA -0.452 52.734 53.050 0.227 0.000 0.851 348 N CB -0.187 38.426 38.487 0.211 0.000 0.990 348 N HN 0.299 nan 8.380 nan 0.000 0.497 349 F N 2.281 122.279 119.950 0.082 0.000 2.329 349 F HA 0.423 4.950 4.527 0.000 0.000 0.362 349 F C 0.171 176.020 175.800 0.082 0.000 1.113 349 F CA -1.920 56.141 58.000 0.102 0.000 1.212 349 F CB 0.366 39.425 39.000 0.097 0.000 1.509 349 F HN -0.132 nan 8.300 nan 0.000 0.546 350 I N 4.678 125.368 120.570 0.200 0.000 2.379 350 I HA 0.045 4.215 4.170 0.000 0.000 0.290 350 I C 1.231 177.412 176.117 0.107 0.000 1.063 350 I CA 0.100 61.486 61.300 0.144 0.000 1.351 350 I CB 0.751 38.839 38.000 0.148 0.000 1.410 350 I HN 0.373 nan 8.210 nan 0.000 0.505 351 V N 3.528 123.502 119.914 0.100 0.000 3.565 351 V HA 0.671 4.791 4.120 0.000 0.000 0.260 351 V C 0.617 176.743 176.094 0.053 0.000 1.231 351 V CA 0.484 62.830 62.300 0.076 0.000 1.100 351 V CB 0.319 32.193 31.823 0.085 0.000 0.807 351 V HN 0.749 nan 8.190 nan 0.000 0.454 352 A N -0.292 122.559 122.820 0.051 0.000 2.608 352 A HA 0.796 5.116 4.320 0.000 0.000 0.292 352 A C -3.315 174.286 177.584 0.028 0.000 1.066 352 A CA -1.483 50.569 52.037 0.025 0.000 0.676 352 A CB 0.681 19.691 19.000 0.017 0.000 1.277 352 A HN 0.074 nan 8.150 nan 0.000 0.413 353 P HA 0.142 nan 4.420 nan 0.000 0.261 353 P C -0.477 176.840 177.300 0.028 0.000 1.173 353 P CA 1.195 64.290 63.100 -0.008 0.000 0.760 353 P CB 0.183 31.834 31.700 -0.082 0.000 0.783 354 D N 0.249 120.691 120.400 0.070 0.000 3.039 354 D HA -0.199 4.441 4.640 0.000 0.000 0.222 354 D C -0.282 176.052 176.300 0.056 0.000 1.179 354 D CA 1.437 55.475 54.000 0.063 0.000 0.880 354 D CB -0.884 39.938 40.800 0.037 0.000 1.115 354 D HN 0.538 nan 8.370 nan 0.000 0.416 355 K N 0.078 120.516 120.400 0.063 0.000 2.545 355 K HA 0.545 4.865 4.320 0.000 0.000 0.252 355 K C 0.381 177.028 176.600 0.079 0.000 0.948 355 K CA -0.406 55.917 56.287 0.060 0.000 0.827 355 K CB 2.115 34.642 32.500 0.045 0.000 1.128 355 K HN 0.036 nan 8.250 nan 0.000 0.429 356 G N 1.773 110.623 108.800 0.083 0.000 2.451 356 G HA2 0.334 4.294 3.960 0.000 0.000 0.303 356 G HA3 0.334 4.294 3.960 0.000 0.000 0.303 356 G C -0.691 174.265 174.900 0.093 0.000 1.166 356 G CA -0.675 44.487 45.100 0.104 0.000 0.884 356 G HN 0.485 nan 8.290 nan 0.000 0.514 357 L N 0.619 121.913 121.223 0.118 0.000 2.540 357 L HA 0.234 4.574 4.340 0.000 0.000 0.276 357 L C 0.015 176.906 176.870 0.035 0.000 1.212 357 L CA -0.082 54.816 54.840 0.096 0.000 0.893 357 L CB 0.264 42.411 42.059 0.147 0.000 1.138 357 L HN 0.198 nan 8.230 nan 0.000 0.491 358 K N 5.702 126.118 120.400 0.027 0.000 2.183 358 K HA 0.353 4.673 4.320 0.000 0.000 0.274 358 K C -1.231 175.336 176.600 -0.055 0.000 1.009 358 K CA -0.214 56.060 56.287 -0.022 0.000 0.888 358 K CB 1.345 33.831 32.500 -0.024 0.000 1.078 358 K HN 0.652 nan 8.250 nan 0.000 0.459 359 Y N -0.218 119.858 120.300 -0.374 0.000 2.562 359 Y HA 0.347 4.897 4.550 0.000 0.000 0.345 359 Y C -0.828 174.660 175.900 -0.687 0.000 1.045 359 Y CA -0.388 57.422 58.100 -0.483 0.000 1.028 359 Y CB 2.433 40.559 38.460 -0.556 0.000 1.297 359 Y HN 0.508 nan 8.280 nan 0.000 0.463 360 T N 5.624 119.815 114.554 -0.606 0.000 2.886 360 T HA 0.544 4.894 4.350 0.000 0.000 0.292 360 T C -0.983 173.621 174.700 -0.161 0.000 1.012 360 T CA -0.527 61.353 62.100 -0.366 0.000 0.982 360 T CB 1.050 69.757 68.868 -0.269 0.000 1.018 360 T HN 0.418 nan 8.240 nan 0.000 0.451 361 I N 2.654 123.232 120.570 0.014 0.000 2.371 361 I HA 0.254 4.424 4.170 0.000 0.000 0.282 361 I C 0.286 176.426 176.117 0.039 0.000 1.031 361 I CA -0.464 60.916 61.300 0.133 0.000 1.180 361 I CB 1.131 39.288 38.000 0.262 0.000 1.336 361 I HN 0.517 nan 8.210 nan 0.000 0.467 362 S N 7.048 122.758 115.700 0.016 0.000 2.505 362 S HA 0.528 4.998 4.470 0.000 0.000 0.276 362 S C 0.030 174.653 174.600 0.039 0.000 1.274 362 S CA -0.313 57.891 58.200 0.007 0.000 1.053 362 S CB 0.685 63.877 63.200 -0.013 0.000 0.919 362 S HN 0.359 nan 8.310 nan 0.000 0.490 363 L N 0.000 121.253 121.223 0.051 0.000 2.949 363 L HA 0.000 4.340 4.340 0.000 0.000 0.249 363 L CA 0.000 54.896 54.840 0.093 0.000 0.813 363 L CB 0.000 42.165 42.059 0.177 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502