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 3c3j_1_A DATA FIRST_RESID 4 DATA SEQUENCE NYTPAAAATG TWTEEEIRHQ PRAWIRSLTN IDALRSALNN FLEPLLRKEN DATA SEQUENCE LRIILTGAGT SAFIGDIIAP WLASHTGKNF SAVPTTDLVT NPXDYLNPAH DATA SEQUENCE PLLLISFGRS GNSPESVAAV ELANQFVPEC YHLPITCNEA GALYQNAINS DATA SEQUENCE DNAFALLXPA ETHDRGFAXT SSITTXXASC LAVFAPETIN SQTFRDVADR DATA SEQUENCE CQAILTSLGD FSEGVFGYAP WKRIVYLGSG GLQGAARESA LKVLELTAGK DATA SEQUENCE LAAFYDSPTG FRHGPKSLVD DETLVVVFVS SHPYTRQYDL DLLAELRRDN DATA SEQUENCE QAXRVIAIAA ESSDIVAAGP HIILPPSRHF IDVEQAFCFL XYAQTFALXQ DATA SEQUENCE SLHXGNTPDT PXXXXXXXXX XXGVIIHPWQ A 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.480 175.510 -0.051 0.000 1.280 4 N CA 0.000 52.949 53.050 -0.169 0.000 0.885 4 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 5 Y N -1.384 118.900 120.300 -0.027 0.000 3.491 5 Y HA -0.242 4.308 4.550 0.000 0.000 0.215 5 Y C 0.163 176.039 175.900 -0.041 0.000 1.219 5 Y CA 0.995 59.069 58.100 -0.043 0.000 1.485 5 Y CB -2.595 35.829 38.460 -0.060 0.000 1.450 5 Y HN 0.591 nan 8.280 nan 0.000 0.603 6 T N 2.438 117.023 114.554 0.052 0.000 2.817 6 T HA 0.280 4.630 4.350 0.000 0.000 0.295 6 T C -1.671 173.045 174.700 0.027 0.000 0.958 6 T CA -0.929 61.190 62.100 0.033 0.000 1.157 6 T CB 0.739 69.608 68.868 0.002 0.000 0.898 6 T HN -0.007 nan 8.240 nan 0.000 0.536 7 P HA 0.344 nan 4.420 nan 0.000 0.271 7 P C -0.362 176.927 177.300 -0.018 0.000 1.218 7 P CA -0.500 62.606 63.100 0.011 0.000 0.780 7 P CB 0.395 32.113 31.700 0.029 0.000 0.901 8 A N 2.486 125.277 122.820 -0.048 0.000 2.366 8 A HA 0.497 4.817 4.320 0.000 0.000 0.250 8 A C 0.479 178.010 177.584 -0.088 0.000 1.099 8 A CA 0.006 51.996 52.037 -0.078 0.000 0.794 8 A CB -0.498 18.430 19.000 -0.120 0.000 1.056 8 A HN 0.628 nan 8.150 nan 0.000 0.499 9 A N -0.251 122.513 122.820 -0.093 0.000 2.498 9 A HA 0.477 4.797 4.320 0.000 0.000 0.239 9 A C 0.760 178.267 177.584 -0.129 0.000 1.068 9 A CA 0.335 52.318 52.037 -0.091 0.000 0.766 9 A CB -0.316 18.635 19.000 -0.082 0.000 1.003 9 A HN 2.101 nan 8.150 nan 0.000 0.497 10 A N 2.464 125.219 122.820 -0.108 0.000 3.004 10 A HA 0.508 4.828 4.320 0.000 0.000 0.286 10 A C 1.364 178.878 177.584 -0.116 0.000 1.632 10 A CA 0.294 52.261 52.037 -0.118 0.000 1.339 10 A CB -0.891 18.057 19.000 -0.086 0.000 1.136 10 A HN 1.758 nan 8.150 nan 0.000 0.577 11 A N 1.470 124.213 122.820 -0.129 0.000 2.125 11 A HA -0.076 4.244 4.320 0.000 0.000 0.219 11 A C 2.240 179.782 177.584 -0.071 0.000 1.156 11 A CA 2.042 54.020 52.037 -0.098 0.000 0.671 11 A CB -0.786 18.155 19.000 -0.100 0.000 0.794 11 A HN 1.034 nan 8.150 nan 0.000 0.459 12 T N -3.848 110.673 114.554 -0.055 0.000 3.072 12 T HA 0.273 4.623 4.350 0.000 0.000 0.266 12 T C 1.564 176.224 174.700 -0.066 0.000 1.127 12 T CA 1.192 63.275 62.100 -0.029 0.000 1.107 12 T CB -0.523 68.358 68.868 0.021 0.000 0.910 12 T HN 1.679 nan 8.240 nan 0.000 0.513 13 G N 1.639 110.374 108.800 -0.108 0.000 2.155 13 G HA2 -0.265 3.696 3.960 0.000 0.000 0.257 13 G HA3 -0.265 3.696 3.960 0.000 0.000 0.257 13 G C 0.235 174.986 174.900 -0.248 0.000 0.983 13 G CA 0.623 45.618 45.100 -0.175 0.000 0.676 13 G HN 1.233 nan 8.290 nan 0.000 0.528 14 T N -3.640 110.811 114.554 -0.172 0.000 2.907 14 T HA 0.493 4.843 4.350 0.000 0.000 0.284 14 T C 1.086 175.705 174.700 -0.134 0.000 1.004 14 T CA -0.085 61.926 62.100 -0.147 0.000 1.063 14 T CB 1.415 70.281 68.868 -0.004 0.000 0.992 14 T HN 0.251 nan 8.240 nan 0.000 0.483 15 W N 1.424 122.737 121.300 0.021 0.000 2.363 15 W HA -0.071 4.589 4.660 0.000 0.000 0.296 15 W C 2.666 179.186 176.519 0.002 0.000 1.212 15 W CA 0.881 58.235 57.345 0.015 0.000 1.260 15 W CB -0.707 28.768 29.460 0.026 0.000 1.131 15 W HN 0.702 nan 8.180 nan 0.000 0.530 16 T N -0.172 114.524 114.554 0.236 0.000 2.746 16 T HA -0.273 4.077 4.350 0.000 0.000 0.267 16 T C 1.486 176.244 174.700 0.096 0.000 1.039 16 T CA 1.715 63.904 62.100 0.147 0.000 1.142 16 T CB -0.364 68.586 68.868 0.136 0.000 0.866 16 T HN 0.296 nan 8.240 nan 0.000 0.444 17 E N 0.794 121.054 120.200 0.100 0.000 2.077 17 E HA -0.198 4.152 4.350 0.000 0.000 0.193 17 E C 2.348 178.979 176.600 0.052 0.000 0.989 17 E CA 0.914 57.386 56.400 0.122 0.000 0.800 17 E CB -0.047 29.724 29.700 0.120 0.000 0.746 17 E HN 0.345 nan 8.360 nan 0.000 0.452 18 E N 0.822 121.036 120.200 0.022 0.000 2.085 18 E HA -0.250 4.100 4.350 0.000 0.000 0.194 18 E C 1.763 178.216 176.600 -0.246 0.000 0.994 18 E CA 1.546 57.939 56.400 -0.012 0.000 0.801 18 E CB 0.006 29.777 29.700 0.119 0.000 0.743 18 E HN 0.400 nan 8.360 nan 0.000 0.453 19 E N -0.043 119.997 120.200 -0.267 0.000 2.107 19 E HA -0.092 4.258 4.350 0.000 0.000 0.191 19 E C 2.305 178.644 176.600 -0.435 0.000 0.982 19 E CA 0.810 56.848 56.400 -0.604 0.000 0.809 19 E CB -0.027 29.591 29.700 -0.138 0.000 0.756 19 E HN 0.307 nan 8.360 nan 0.000 0.459 20 I N 0.795 121.270 120.570 -0.158 0.000 2.179 20 I HA -0.268 3.902 4.170 0.000 0.000 0.242 20 I C 2.389 178.458 176.117 -0.080 0.000 1.088 20 I CA 1.201 62.464 61.300 -0.063 0.000 1.357 20 I CB -0.165 37.847 38.000 0.020 0.000 1.051 20 I HN 0.002 nan 8.210 nan 0.000 0.409 21 R N 0.089 120.559 120.500 -0.051 0.000 2.148 21 R HA -0.161 4.179 4.340 0.000 0.000 0.227 21 R C 2.001 178.278 176.300 -0.038 0.000 1.103 21 R CA 1.236 57.327 56.100 -0.015 0.000 0.983 21 R CB -0.475 29.830 30.300 0.008 0.000 0.874 21 R HN 0.590 nan 8.270 nan 0.000 0.451 22 H N -0.210 118.826 119.070 -0.057 0.000 2.543 22 H HA 0.136 4.692 4.556 0.000 0.000 0.269 22 H C 1.269 176.455 175.328 -0.237 0.000 1.005 22 H CA 0.108 56.096 56.048 -0.099 0.000 1.146 22 H CB -0.272 29.471 29.762 -0.032 0.000 1.353 22 H HN 0.168 nan 8.280 nan 0.000 0.595 23 Q N 0.624 120.340 119.800 -0.139 0.000 1.993 23 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 23 Q C -0.387 174.784 176.000 -1.383 0.000 0.984 23 Q CA 1.835 57.273 55.803 -0.607 0.000 0.837 23 Q CB -0.815 27.593 28.738 -0.550 0.000 0.902 23 Q HN 0.487 nan 8.270 nan 0.000 0.423 24 P HA -0.213 nan 4.420 nan 0.000 0.216 24 P C 0.872 177.703 177.300 -0.782 0.000 1.153 24 P CA 1.382 63.822 63.100 -1.099 0.000 0.858 24 P CB -0.073 31.221 31.700 -0.677 0.000 0.789 25 R N -0.313 119.922 120.500 -0.443 0.000 2.075 25 R HA -0.058 4.282 4.340 0.000 0.000 0.232 25 R C 2.140 178.354 176.300 -0.143 0.000 1.126 25 R CA 1.538 57.532 56.100 -0.176 0.000 0.963 25 R CB -0.828 29.469 30.300 -0.005 0.000 0.858 25 R HN 0.058 nan 8.270 nan 0.000 0.435 26 A N 0.389 123.093 122.820 -0.194 0.000 1.933 26 A HA -0.161 4.159 4.320 0.000 0.000 0.218 26 A C 1.667 179.304 177.584 0.089 0.000 1.175 26 A CA 1.162 53.148 52.037 -0.085 0.000 0.628 26 A CB -0.797 18.152 19.000 -0.085 0.000 0.814 26 A HN 0.495 nan 8.150 nan 0.000 0.444 27 W N 0.072 121.355 121.300 -0.028 0.000 2.355 27 W HA -0.124 4.536 4.660 0.000 0.000 0.309 27 W C 1.967 178.463 176.519 -0.038 0.000 1.206 27 W CA 0.458 57.793 57.345 -0.016 0.000 1.284 27 W CB -1.098 28.413 29.460 0.085 0.000 1.145 27 W HN 0.215 nan 8.180 nan 0.000 0.502 28 I N 0.184 120.856 120.570 0.170 0.000 2.353 28 I HA -0.174 3.997 4.170 0.000 0.000 0.248 28 I C 2.309 178.476 176.117 0.083 0.000 1.119 28 I CA 1.022 62.391 61.300 0.115 0.000 1.417 28 I CB -1.438 36.617 38.000 0.092 0.000 1.078 28 I HN 0.021 nan 8.210 nan 0.000 0.421 29 R N 0.203 120.740 120.500 0.062 0.000 2.091 29 R HA -0.160 4.180 4.340 0.000 0.000 0.238 29 R C 2.596 178.919 176.300 0.039 0.000 1.136 29 R CA 1.819 57.944 56.100 0.042 0.000 0.959 29 R CB -0.367 29.942 30.300 0.015 0.000 0.856 29 R HN 0.229 nan 8.270 nan 0.000 0.437 30 S N 0.148 115.879 115.700 0.052 0.000 2.368 30 S HA -0.068 4.402 4.470 0.000 0.000 0.224 30 S C 1.751 176.360 174.600 0.014 0.000 1.029 30 S CA 0.903 59.126 58.200 0.037 0.000 0.988 30 S CB -0.023 63.208 63.200 0.052 0.000 0.838 30 S HN 0.077 nan 8.310 nan 0.000 0.462 31 L N 1.800 123.024 121.223 0.001 0.000 2.093 31 L HA -0.019 4.321 4.340 0.000 0.000 0.208 31 L C 2.915 179.787 176.870 0.003 0.000 1.085 31 L CA 2.127 56.951 54.840 -0.026 0.000 0.755 31 L CB -1.559 40.468 42.059 -0.054 0.000 0.904 31 L HN 0.571 nan 8.230 nan 0.000 0.435 32 T N -3.560 111.009 114.554 0.026 0.000 2.821 32 T HA -0.195 4.156 4.350 0.000 0.000 0.267 32 T C 1.841 176.556 174.700 0.024 0.000 1.046 32 T CA 1.443 63.560 62.100 0.029 0.000 1.139 32 T CB -0.554 68.339 68.868 0.041 0.000 0.871 32 T HN 0.221 nan 8.240 nan 0.000 0.454 33 N N 1.356 120.070 118.700 0.024 0.000 2.120 33 N HA 0.020 4.760 4.740 0.000 0.000 0.188 33 N C 1.763 177.293 175.510 0.032 0.000 1.024 33 N CA 1.295 54.361 53.050 0.027 0.000 0.852 33 N CB -0.556 37.948 38.487 0.027 0.000 1.003 33 N HN 0.520 nan 8.380 nan 0.000 0.424 34 I N 0.432 121.015 120.570 0.022 0.000 2.286 34 I HA -0.256 3.914 4.170 0.000 0.000 0.248 34 I C 1.413 177.534 176.117 0.007 0.000 1.115 34 I CA 1.042 62.350 61.300 0.013 0.000 1.392 34 I CB -0.338 37.652 38.000 -0.017 0.000 1.065 34 I HN 0.194 nan 8.210 nan 0.000 0.418 35 D N 1.196 121.600 120.400 0.006 0.000 2.123 35 D HA -0.194 4.446 4.640 0.000 0.000 0.196 35 D C 2.251 178.561 176.300 0.016 0.000 0.992 35 D CA 1.712 55.716 54.000 0.008 0.000 0.833 35 D CB -0.183 40.624 40.800 0.012 0.000 0.954 35 D HN 0.380 nan 8.370 nan 0.000 0.455 36 A N 0.220 123.055 122.820 0.024 0.000 1.972 36 A HA -0.112 4.208 4.320 0.000 0.000 0.219 36 A C 1.903 179.514 177.584 0.044 0.000 1.169 36 A CA 0.934 52.989 52.037 0.031 0.000 0.635 36 A CB -0.299 18.720 19.000 0.032 0.000 0.810 36 A HN 0.152 nan 8.150 nan 0.000 0.446 37 L N -1.000 120.258 121.223 0.057 0.000 2.592 37 L HA 0.232 4.572 4.340 0.000 0.000 0.227 37 L C 1.976 178.878 176.870 0.053 0.000 1.127 37 L CA 0.592 55.491 54.840 0.099 0.000 0.884 37 L CB -0.646 41.512 42.059 0.165 0.000 1.065 37 L HN 0.323 nan 8.230 nan 0.000 0.457 38 R N 0.467 120.974 120.500 0.011 0.000 2.083 38 R HA -0.179 4.161 4.340 0.000 0.000 0.237 38 R C 2.551 178.828 176.300 -0.039 0.000 1.137 38 R CA 1.996 58.078 56.100 -0.030 0.000 0.951 38 R CB -0.413 29.873 30.300 -0.023 0.000 0.851 38 R HN 0.486 nan 8.270 nan 0.000 0.434 39 S N -0.661 115.035 115.700 -0.007 0.000 2.387 39 S HA -0.003 4.467 4.470 0.000 0.000 0.226 39 S C 2.168 176.768 174.600 -0.000 0.000 1.026 39 S CA 0.787 58.984 58.200 -0.006 0.000 0.972 39 S CB -0.394 62.812 63.200 0.009 0.000 0.814 39 S HN 0.391 nan 8.310 nan 0.000 0.477 40 A N 2.185 125.029 122.820 0.041 0.000 1.883 40 A HA 0.091 4.412 4.320 0.000 0.000 0.217 40 A C 2.352 179.864 177.584 -0.119 0.000 1.186 40 A CA 1.529 53.627 52.037 0.102 0.000 0.624 40 A CB -1.033 18.145 19.000 0.296 0.000 0.822 40 A HN 0.543 nan 8.150 nan 0.000 0.444 41 L N -0.312 120.720 121.223 -0.318 0.000 1.989 41 L HA -0.261 4.080 4.340 0.000 0.000 0.211 41 L C 2.394 179.080 176.870 -0.306 0.000 1.071 41 L CA 1.628 56.109 54.840 -0.598 0.000 0.749 41 L CB -0.599 41.217 42.059 -0.405 0.000 0.890 41 L HN 0.392 nan 8.230 nan 0.000 0.431 42 N N -0.081 118.513 118.700 -0.177 0.000 2.166 42 N HA -0.165 4.575 4.740 0.000 0.000 0.186 42 N C 1.560 177.015 175.510 -0.092 0.000 1.019 42 N CA 1.108 54.086 53.050 -0.121 0.000 0.856 42 N CB -0.573 37.865 38.487 -0.080 0.000 0.993 42 N HN 0.291 nan 8.380 nan 0.000 0.426 43 N N 0.271 118.940 118.700 -0.052 0.000 2.166 43 N HA -0.119 4.621 4.740 0.000 0.000 0.186 43 N C 1.479 176.992 175.510 0.006 0.000 1.019 43 N CA 0.495 53.539 53.050 -0.010 0.000 0.856 43 N CB -0.461 38.051 38.487 0.040 0.000 0.993 43 N HN 0.246 nan 8.380 nan 0.000 0.426 44 F N 0.913 120.765 119.950 -0.163 0.000 2.149 44 F HA 0.125 4.652 4.527 0.000 0.000 0.294 44 F C 1.908 177.595 175.800 -0.188 0.000 1.095 44 F CA 0.916 58.824 58.000 -0.154 0.000 1.276 44 F CB -0.212 38.653 39.000 -0.224 0.000 1.023 44 F HN -0.088 nan 8.300 nan 0.000 0.480 45 L N -0.317 120.735 121.223 -0.285 0.000 2.202 45 L HA -0.032 4.309 4.340 0.000 0.000 0.205 45 L C 2.284 178.991 176.870 -0.272 0.000 1.083 45 L CA 0.786 55.420 54.840 -0.344 0.000 0.790 45 L CB -0.592 41.361 42.059 -0.176 0.000 0.942 45 L HN 0.084 nan 8.230 nan 0.000 0.452 46 E N 0.397 120.482 120.200 -0.192 0.000 2.085 46 E HA -0.209 4.141 4.350 0.000 0.000 0.194 46 E C -0.690 175.811 176.600 -0.165 0.000 0.994 46 E CA 1.269 57.585 56.400 -0.140 0.000 0.801 46 E CB -0.829 28.813 29.700 -0.097 0.000 0.743 46 E HN 0.449 nan 8.360 nan 0.000 0.453 47 P HA -0.127 nan 4.420 nan 0.000 0.220 47 P C 1.216 178.354 177.300 -0.269 0.000 1.148 47 P CA 1.022 63.998 63.100 -0.206 0.000 0.803 47 P CB 0.032 31.608 31.700 -0.207 0.000 0.782 48 L N -1.451 119.538 121.223 -0.391 0.000 2.068 48 L HA -0.062 4.278 4.340 0.000 0.000 0.204 48 L C 2.362 179.080 176.870 -0.254 0.000 1.076 48 L CA 1.128 55.707 54.840 -0.435 0.000 0.753 48 L CB -1.040 40.641 42.059 -0.630 0.000 0.910 48 L HN -0.087 nan 8.230 nan 0.000 0.439 49 L N -0.360 120.747 121.223 -0.194 0.000 2.362 49 L HA -0.114 4.226 4.340 0.000 0.000 0.219 49 L C 2.545 179.356 176.870 -0.098 0.000 1.134 49 L CA 0.435 55.206 54.840 -0.115 0.000 0.807 49 L CB -0.458 41.574 42.059 -0.044 0.000 0.927 49 L HN 0.245 nan 8.230 nan 0.000 0.447 50 R N 0.772 121.207 120.500 -0.108 0.000 2.276 50 R HA 0.026 4.366 4.340 0.000 0.000 0.203 50 R C 0.358 176.611 176.300 -0.079 0.000 1.017 50 R CA 0.376 56.426 56.100 -0.083 0.000 1.010 50 R CB -0.322 29.931 30.300 -0.078 0.000 0.900 50 R HN 0.343 nan 8.270 nan 0.000 0.469 51 K N 1.960 122.303 120.400 -0.095 0.000 2.315 51 K HA -0.018 4.302 4.320 0.000 0.000 0.291 51 K C 1.148 177.703 176.600 -0.075 0.000 1.074 51 K CA -0.063 56.180 56.287 -0.075 0.000 0.936 51 K CB 0.810 33.266 32.500 -0.072 0.000 1.049 51 K HN 0.105 nan 8.250 nan 0.000 0.471 52 E N 3.546 123.710 120.200 -0.060 0.000 2.108 52 E HA -0.309 4.041 4.350 0.000 0.000 0.203 52 E C 0.781 177.327 176.600 -0.089 0.000 1.022 52 E CA 2.010 58.371 56.400 -0.065 0.000 0.823 52 E CB 0.117 29.789 29.700 -0.046 0.000 0.744 52 E HN 0.668 nan 8.360 nan 0.000 0.456 53 N N 1.039 119.693 118.700 -0.077 0.000 2.322 53 N HA -0.023 4.717 4.740 0.000 0.000 0.194 53 N C 0.534 175.953 175.510 -0.151 0.000 1.126 53 N CA -0.123 52.851 53.050 -0.126 0.000 0.845 53 N CB -0.405 38.077 38.487 -0.009 0.000 0.976 53 N HN 0.120 nan 8.380 nan 0.000 0.475 54 L N 1.416 122.568 121.223 -0.118 0.000 2.540 54 L HA 0.131 4.471 4.340 0.000 0.000 0.276 54 L C -0.033 176.730 176.870 -0.178 0.000 1.212 54 L CA 0.263 55.030 54.840 -0.120 0.000 0.893 54 L CB 0.256 42.230 42.059 -0.143 0.000 1.138 54 L HN -0.027 nan 8.230 nan 0.000 0.491 55 R N 5.262 125.676 120.500 -0.143 0.000 2.368 55 R HA 0.629 4.970 4.340 0.000 0.000 0.302 55 R C -0.926 175.245 176.300 -0.216 0.000 1.002 55 R CA -0.287 55.713 56.100 -0.167 0.000 0.929 55 R CB 0.979 31.229 30.300 -0.084 0.000 1.073 55 R HN 0.643 nan 8.270 nan 0.000 0.464 56 I N 4.318 124.692 120.570 -0.327 0.000 2.410 56 I HA 0.408 4.578 4.170 0.000 0.000 0.286 56 I C -0.381 175.594 176.117 -0.237 0.000 1.009 56 I CA -0.459 60.594 61.300 -0.411 0.000 1.111 56 I CB 1.401 38.827 38.000 -0.956 0.000 1.262 56 I HN 0.353 nan 8.210 nan 0.000 0.443 57 I N 6.710 127.204 120.570 -0.127 0.000 2.378 57 I HA 0.312 4.482 4.170 0.000 0.000 0.291 57 I C -0.766 175.347 176.117 -0.006 0.000 0.992 57 I CA -0.828 60.446 61.300 -0.043 0.000 1.154 57 I CB 1.845 39.824 38.000 -0.035 0.000 1.315 57 I HN 0.295 nan 8.210 nan 0.000 0.448 58 L N 5.854 127.117 121.223 0.068 0.000 2.265 58 L HA 0.460 4.800 4.340 0.000 0.000 0.288 58 L C 0.244 177.193 176.870 0.131 0.000 1.058 58 L CA 0.361 55.285 54.840 0.140 0.000 0.809 58 L CB 1.340 43.579 42.059 0.300 0.000 1.179 58 L HN 0.508 nan 8.230 nan 0.000 0.429 59 T N 2.109 116.729 114.554 0.109 0.000 2.893 59 T HA 0.890 5.240 4.350 0.000 0.000 0.293 59 T C -0.442 174.355 174.700 0.161 0.000 1.027 59 T CA -0.256 61.894 62.100 0.084 0.000 0.988 59 T CB 1.354 70.223 68.868 0.002 0.000 1.043 59 T HN 0.784 nan 8.240 nan 0.000 0.461 60 G N 1.309 110.167 108.800 0.097 0.000 2.608 60 G HA2 0.718 4.678 3.960 0.000 0.000 0.291 60 G HA3 0.718 4.678 3.960 0.000 0.000 0.291 60 G C -1.547 173.316 174.900 -0.061 0.000 1.425 60 G CA -0.189 44.946 45.100 0.059 0.000 0.787 60 G HN 0.959 nan 8.290 nan 0.000 0.484 61 A N -0.811 121.950 122.820 -0.099 0.000 2.325 61 A HA 0.968 5.288 4.320 0.000 0.000 0.333 61 A C 1.129 178.556 177.584 -0.262 0.000 1.155 61 A CA 0.847 52.797 52.037 -0.145 0.000 0.814 61 A CB 0.857 19.803 19.000 -0.090 0.000 1.206 61 A HN 2.772 nan 8.150 nan 0.000 0.482 62 G N 1.013 109.618 108.800 -0.324 0.000 2.611 62 G HA2 -0.325 3.635 3.960 0.000 0.000 0.301 62 G HA3 -0.325 3.635 3.960 0.000 0.000 0.301 62 G C 1.128 175.422 174.900 -1.009 0.000 1.233 62 G CA 1.074 45.894 45.100 -0.466 0.000 0.993 62 G HN 1.388 nan 8.290 nan 0.000 0.553 63 T N 0.835 114.959 114.554 -0.716 0.000 2.721 63 T HA -0.145 4.205 4.350 0.000 0.000 0.268 63 T C 2.706 177.064 174.700 -0.571 0.000 1.038 63 T CA 2.482 64.202 62.100 -0.633 0.000 1.145 63 T CB -0.465 68.264 68.868 -0.231 0.000 0.858 63 T HN 0.573 nan 8.240 nan 0.000 0.459 64 S N 0.877 116.327 115.700 -0.417 0.000 2.423 64 S HA 0.052 4.522 4.470 0.000 0.000 0.231 64 S C 2.462 176.888 174.600 -0.289 0.000 1.014 64 S CA 0.719 58.746 58.200 -0.289 0.000 0.965 64 S CB -0.349 62.781 63.200 -0.117 0.000 0.785 64 S HN 0.612 nan 8.310 nan 0.000 0.495 65 A N 0.846 123.418 122.820 -0.413 0.000 2.015 65 A HA 0.031 4.351 4.320 0.000 0.000 0.219 65 A C 1.508 179.012 177.584 -0.135 0.000 1.163 65 A CA 1.010 52.888 52.037 -0.266 0.000 0.646 65 A CB -0.621 18.200 19.000 -0.298 0.000 0.806 65 A HN 0.479 nan 8.150 nan 0.000 0.448 66 F N 0.029 119.897 119.950 -0.137 0.000 2.558 66 F HA 0.085 4.612 4.527 0.000 0.000 0.298 66 F C 1.863 177.551 175.800 -0.187 0.000 1.119 66 F CA -0.540 57.365 58.000 -0.159 0.000 1.451 66 F CB -0.931 37.959 39.000 -0.184 0.000 1.091 66 F HN 0.140 nan 8.300 nan 0.000 0.563 67 I N 0.253 120.740 120.570 -0.138 0.000 2.099 67 I HA -0.261 3.909 4.170 0.000 0.000 0.239 67 I C 2.813 178.860 176.117 -0.116 0.000 1.066 67 I CA 1.779 62.915 61.300 -0.275 0.000 1.324 67 I CB -1.218 36.337 38.000 -0.742 0.000 1.037 67 I HN 0.201 nan 8.210 nan 0.000 0.401 68 G N 0.313 109.103 108.800 -0.016 0.000 2.442 68 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 68 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 68 G C 1.230 176.169 174.900 0.065 0.000 1.141 68 G CA 0.980 46.133 45.100 0.089 0.000 0.763 68 G HN 0.307 nan 8.290 nan 0.000 0.554 69 D N 0.644 121.081 120.400 0.061 0.000 2.149 69 D HA -0.092 4.548 4.640 0.000 0.000 0.198 69 D C 2.495 178.809 176.300 0.022 0.000 0.990 69 D CA 0.640 54.671 54.000 0.052 0.000 0.839 69 D CB -0.141 40.697 40.800 0.062 0.000 0.948 69 D HN 0.416 nan 8.370 nan 0.000 0.460 70 I N 0.550 121.116 120.570 -0.007 0.000 2.333 70 I HA -0.126 4.044 4.170 0.000 0.000 0.246 70 I C 2.354 178.472 176.117 0.000 0.000 1.106 70 I CA 0.828 62.108 61.300 -0.033 0.000 1.411 70 I CB -0.071 37.866 38.000 -0.106 0.000 1.082 70 I HN 0.020 nan 8.210 nan 0.000 0.420 71 I N -2.548 118.031 120.570 0.015 0.000 4.035 71 I HA 0.325 4.495 4.170 0.000 0.000 0.321 71 I C 2.404 178.579 176.117 0.098 0.000 1.289 71 I CA 0.436 61.776 61.300 0.067 0.000 1.236 71 I CB -0.161 37.864 38.000 0.041 0.000 1.076 71 I HN -0.062 nan 8.210 nan 0.000 0.418 72 A N 2.675 125.541 122.820 0.077 0.000 1.883 72 A HA 0.007 4.327 4.320 0.000 0.000 0.217 72 A C 0.153 177.776 177.584 0.065 0.000 1.186 72 A CA 1.868 53.949 52.037 0.074 0.000 0.624 72 A CB -1.888 17.186 19.000 0.124 0.000 0.822 72 A HN 0.393 nan 8.150 nan 0.000 0.444 73 P HA -0.158 nan 4.420 nan 0.000 0.215 73 P C 1.354 178.707 177.300 0.088 0.000 1.157 73 P CA 1.132 64.282 63.100 0.084 0.000 0.863 73 P CB -0.235 31.519 31.700 0.091 0.000 0.787 74 W N 0.508 121.789 121.300 -0.032 0.000 2.335 74 W HA -0.180 4.480 4.660 0.000 0.000 0.311 74 W C 1.997 178.475 176.519 -0.069 0.000 1.213 74 W CA 1.521 58.848 57.345 -0.030 0.000 1.274 74 W CB -1.017 28.421 29.460 -0.036 0.000 1.148 74 W HN -0.217 nan 8.180 nan 0.000 0.498 75 L N 0.252 121.394 121.223 -0.136 0.000 2.042 75 L HA -0.234 4.106 4.340 0.000 0.000 0.210 75 L C 2.733 179.303 176.870 -0.500 0.000 1.076 75 L CA 1.462 55.953 54.840 -0.582 0.000 0.749 75 L CB -1.360 40.086 42.059 -1.022 0.000 0.893 75 L HN 0.122 nan 8.230 nan 0.000 0.432 76 A N 0.192 122.893 122.820 -0.199 0.000 1.865 76 A HA -0.256 4.064 4.320 0.000 0.000 0.217 76 A C 2.517 180.059 177.584 -0.070 0.000 1.191 76 A CA 2.402 54.459 52.037 0.032 0.000 0.623 76 A CB -0.787 18.258 19.000 0.075 0.000 0.826 76 A HN 0.542 nan 8.150 nan 0.000 0.444 77 S N -1.491 114.122 115.700 -0.145 0.000 2.387 77 S HA -0.189 4.281 4.470 0.000 0.000 0.226 77 S C 1.980 176.436 174.600 -0.241 0.000 1.026 77 S CA 1.162 59.271 58.200 -0.152 0.000 0.972 77 S CB -0.912 62.220 63.200 -0.113 0.000 0.814 77 S HN 0.717 nan 8.310 nan 0.000 0.477 78 H N 2.144 120.869 119.070 -0.575 0.000 2.353 78 H HA -0.092 4.465 4.556 0.000 0.000 0.300 78 H C 2.262 177.375 175.328 -0.358 0.000 1.090 78 H CA 2.102 57.761 56.048 -0.648 0.000 1.327 78 H CB -0.233 28.717 29.762 -1.354 0.000 1.383 78 H HN 0.696 nan 8.280 nan 0.000 0.508 79 T N -3.565 110.843 114.554 -0.243 0.000 3.051 79 T HA 0.193 4.543 4.350 0.000 0.000 0.255 79 T C 1.648 176.308 174.700 -0.066 0.000 1.085 79 T CA 0.887 62.922 62.100 -0.108 0.000 1.109 79 T CB 0.087 69.009 68.868 0.090 0.000 0.921 79 T HN 0.498 nan 8.240 nan 0.000 0.488 80 G N 1.872 110.632 108.800 -0.066 0.000 2.155 80 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 80 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 80 G C 0.051 174.947 174.900 -0.005 0.000 0.983 80 G CA 0.382 45.457 45.100 -0.042 0.000 0.676 80 G HN 0.630 nan 8.290 nan 0.000 0.528 81 K N -0.062 120.376 120.400 0.064 0.000 2.132 81 K HA 0.322 4.642 4.320 0.000 0.000 0.241 81 K C 0.368 176.978 176.600 0.017 0.000 1.000 81 K CA -0.975 55.322 56.287 0.016 0.000 0.911 81 K CB 0.379 32.874 32.500 -0.009 0.000 1.093 81 K HN 0.245 nan 8.250 nan 0.000 0.460 82 N N 0.949 119.565 118.700 -0.139 0.000 3.050 82 N HA 0.128 4.868 4.740 0.000 0.000 0.289 82 N C -1.035 174.355 175.510 -0.200 0.000 1.209 82 N CA -0.152 52.819 53.050 -0.132 0.000 1.154 82 N CB -0.310 38.076 38.487 -0.169 0.000 1.444 82 N HN 0.214 nan 8.380 nan 0.000 0.529 83 F N 1.091 120.979 119.950 -0.103 0.000 2.396 83 F HA 0.337 4.864 4.527 0.000 0.000 0.343 83 F C 1.104 176.871 175.800 -0.055 0.000 1.104 83 F CA -0.381 57.557 58.000 -0.105 0.000 1.161 83 F CB 1.025 39.954 39.000 -0.120 0.000 1.146 83 F HN 0.152 nan 8.300 nan 0.000 0.522 84 S N 1.780 117.557 115.700 0.128 0.000 2.638 84 S HA 0.917 5.387 4.470 0.000 0.000 0.274 84 S C -1.274 173.382 174.600 0.093 0.000 1.157 84 S CA -1.012 57.247 58.200 0.097 0.000 0.826 84 S CB 1.643 64.877 63.200 0.056 0.000 1.139 84 S HN 0.858 nan 8.310 nan 0.000 0.474 85 A N 0.781 123.647 122.820 0.077 0.000 2.331 85 A HA 0.804 5.124 4.320 0.000 0.000 0.320 85 A C -1.069 176.519 177.584 0.007 0.000 1.138 85 A CA -0.789 51.287 52.037 0.065 0.000 0.790 85 A CB 1.163 20.211 19.000 0.080 0.000 1.206 85 A HN 1.202 nan 8.150 nan 0.000 0.470 86 V N 4.344 124.234 119.914 -0.040 0.000 2.524 86 V HA 0.366 4.486 4.120 0.000 0.000 0.297 86 V C -2.597 173.409 176.094 -0.145 0.000 1.035 86 V CA -1.632 60.568 62.300 -0.168 0.000 0.867 86 V CB 1.908 33.555 31.823 -0.293 0.000 1.004 86 V HN 0.790 nan 8.190 nan 0.000 0.426 87 P HA 0.093 nan 4.420 nan 0.000 0.267 87 P C 1.262 178.489 177.300 -0.121 0.000 1.200 87 P CA 0.160 63.198 63.100 -0.103 0.000 0.772 87 P CB 0.543 32.192 31.700 -0.085 0.000 0.855 88 T N -1.493 113.015 114.554 -0.077 0.000 2.803 88 T HA -0.196 4.154 4.350 0.000 0.000 0.269 88 T C 1.517 176.180 174.700 -0.061 0.000 1.052 88 T CA 2.057 64.118 62.100 -0.064 0.000 1.136 88 T CB -1.635 67.211 68.868 -0.037 0.000 0.864 88 T HN 0.502 nan 8.240 nan 0.000 0.467 89 T N 0.114 114.635 114.554 -0.056 0.000 2.833 89 T HA -0.113 4.237 4.350 0.000 0.000 0.269 89 T C 1.553 176.236 174.700 -0.029 0.000 1.054 89 T CA 1.314 63.397 62.100 -0.027 0.000 1.135 89 T CB -0.465 68.394 68.868 -0.015 0.000 0.869 89 T HN 0.300 nan 8.240 nan 0.000 0.466 90 D N 1.239 121.584 120.400 -0.092 0.000 2.162 90 D HA 0.131 4.771 4.640 0.000 0.000 0.203 90 D C 2.198 178.436 176.300 -0.104 0.000 0.967 90 D CA 0.459 54.386 54.000 -0.122 0.000 0.840 90 D CB -0.292 40.285 40.800 -0.373 0.000 0.972 90 D HN 0.344 nan 8.370 nan 0.000 0.482 91 L N 0.460 121.584 121.223 -0.166 0.000 2.046 91 L HA -0.141 4.200 4.340 0.000 0.000 0.208 91 L C 2.435 179.265 176.870 -0.066 0.000 1.077 91 L CA 0.730 55.503 54.840 -0.111 0.000 0.747 91 L CB -0.301 41.684 42.059 -0.123 0.000 0.896 91 L HN -0.045 nan 8.230 nan 0.000 0.432 92 V N -0.425 119.473 119.914 -0.026 0.000 2.453 92 V HA -0.205 3.915 4.120 0.000 0.000 0.247 92 V C 2.641 178.780 176.094 0.075 0.000 1.048 92 V CA 2.162 64.474 62.300 0.020 0.000 1.049 92 V CB -0.604 31.239 31.823 0.034 0.000 0.672 92 V HN 0.660 nan 8.190 nan 0.000 0.457 93 T N -3.100 111.503 114.554 0.083 0.000 3.009 93 T HA 0.015 4.365 4.350 0.000 0.000 0.258 93 T C 0.987 175.777 174.700 0.150 0.000 1.063 93 T CA 0.764 62.940 62.100 0.127 0.000 1.139 93 T CB -0.111 68.824 68.868 0.112 0.000 0.890 93 T HN 0.454 nan 8.240 nan 0.000 0.471 94 N N 2.329 121.110 118.700 0.135 0.000 2.646 94 N HA 0.249 4.989 4.740 0.000 0.000 0.303 94 N C -2.906 172.616 175.510 0.021 0.000 1.921 94 N CA -0.935 52.194 53.050 0.131 0.000 0.872 94 N CB 1.751 40.359 38.487 0.201 0.000 1.327 94 N HN 0.393 nan 8.380 nan 0.000 0.492 98 Y N 0.322 120.546 120.300 -0.126 0.000 2.512 98 Y HA 0.436 4.986 4.550 0.000 0.000 0.268 98 Y C 0.688 176.518 175.900 -0.117 0.000 1.102 98 Y CA -0.015 58.022 58.100 -0.106 0.000 1.261 98 Y CB 1.215 39.609 38.460 -0.109 0.000 1.250 98 Y HN -0.217 nan 8.280 nan 0.000 0.506 99 L N 1.967 123.146 121.223 -0.072 0.000 2.265 99 L HA 0.348 4.688 4.340 0.000 0.000 0.289 99 L C -0.340 176.532 176.870 0.002 0.000 1.033 99 L CA -0.526 54.267 54.840 -0.079 0.000 0.814 99 L CB 0.734 42.640 42.059 -0.255 0.000 1.203 99 L HN 0.080 nan 8.230 nan 0.000 0.423 100 N N 5.135 123.858 118.700 0.038 0.000 2.485 100 N HA 0.280 5.020 4.740 0.000 0.000 0.243 100 N C -1.993 173.531 175.510 0.023 0.000 0.987 100 N CA -1.961 51.115 53.050 0.043 0.000 0.940 100 N CB 1.854 40.396 38.487 0.091 0.000 1.122 100 N HN 0.221 nan 8.380 nan 0.000 0.509 101 P HA 0.031 nan 4.420 nan 0.000 0.230 101 P C 0.432 177.684 177.300 -0.080 0.000 1.158 101 P CA 0.587 63.681 63.100 -0.009 0.000 0.769 101 P CB 0.357 32.055 31.700 -0.004 0.000 0.807 102 A N -1.862 120.848 122.820 -0.184 0.000 2.238 102 A HA 0.046 4.366 4.320 0.000 0.000 0.210 102 A C 0.564 177.891 177.584 -0.428 0.000 1.179 102 A CA 0.580 52.421 52.037 -0.326 0.000 0.827 102 A CB -0.500 18.229 19.000 -0.452 0.000 0.856 102 A HN 0.163 nan 8.150 nan 0.000 0.488 103 H N -1.079 117.986 119.070 -0.009 0.000 2.865 103 H HA 0.430 4.986 4.556 0.000 0.000 0.372 103 H C -2.938 172.382 175.328 -0.015 0.000 1.173 103 H CA -2.435 53.604 56.048 -0.015 0.000 1.147 103 H CB 1.045 30.794 29.762 -0.022 0.000 1.805 103 H HN -0.020 nan 8.280 nan 0.000 0.553 104 P HA 0.108 nan 4.420 nan 0.000 0.272 104 P C -0.605 176.733 177.300 0.063 0.000 1.223 104 P CA -0.444 62.709 63.100 0.089 0.000 0.784 104 P CB 0.760 32.536 31.700 0.126 0.000 0.923 105 L N 2.629 123.875 121.223 0.038 0.000 2.408 105 L HA 0.625 4.965 4.340 0.000 0.000 0.268 105 L C -1.696 175.183 176.870 0.015 0.000 0.986 105 L CA -0.938 53.897 54.840 -0.009 0.000 0.820 105 L CB 1.842 43.875 42.059 -0.043 0.000 1.303 105 L HN 0.123 nan 8.230 nan 0.000 0.411 106 L N 5.333 126.535 121.223 -0.036 0.000 2.298 106 L HA 0.597 4.937 4.340 0.000 0.000 0.284 106 L C -1.547 175.281 176.870 -0.070 0.000 1.013 106 L CA -0.358 54.469 54.840 -0.021 0.000 0.824 106 L CB 1.369 43.400 42.059 -0.046 0.000 1.221 106 L HN 0.692 nan 8.230 nan 0.000 0.418 107 L N 6.641 127.814 121.223 -0.083 0.000 2.265 107 L HA 0.547 4.887 4.340 0.000 0.000 0.289 107 L C -0.673 176.211 176.870 0.023 0.000 1.033 107 L CA 0.086 54.904 54.840 -0.037 0.000 0.814 107 L CB 0.860 42.915 42.059 -0.006 0.000 1.203 107 L HN 0.556 nan 8.230 nan 0.000 0.423 108 I N 4.380 124.929 120.570 -0.036 0.000 2.291 108 I HA 0.250 4.420 4.170 0.000 0.000 0.290 108 I C 0.016 175.946 176.117 -0.311 0.000 1.050 108 I CA 0.053 61.272 61.300 -0.135 0.000 1.245 108 I CB 0.746 38.667 38.000 -0.131 0.000 1.405 108 I HN 0.545 nan 8.210 nan 0.000 0.478 109 S N 6.397 121.942 115.700 -0.259 0.000 2.422 109 S HA 0.514 4.984 4.470 0.000 0.000 0.308 109 S C -0.425 173.998 174.600 -0.294 0.000 1.097 109 S CA -0.470 57.614 58.200 -0.194 0.000 1.099 109 S CB 0.309 63.481 63.200 -0.047 0.000 0.976 109 S HN 0.216 nan 8.310 nan 0.000 0.471 110 F N 1.959 121.924 119.950 0.024 0.000 2.404 110 F HA 0.648 5.175 4.527 0.000 0.000 0.345 110 F C 1.056 176.839 175.800 -0.028 0.000 1.110 110 F CA -0.487 57.514 58.000 0.002 0.000 1.130 110 F CB 1.409 40.400 39.000 -0.015 0.000 1.129 110 F HN 0.607 nan 8.300 nan 0.000 0.500 111 G N 3.009 111.894 108.800 0.142 0.000 2.728 111 G HA2 0.289 4.249 3.960 0.000 0.000 0.294 111 G HA3 0.289 4.249 3.960 0.000 0.000 0.294 111 G C -0.001 174.891 174.900 -0.014 0.000 1.398 111 G CA -0.826 44.298 45.100 0.040 0.000 1.183 111 G HN 0.654 nan 8.290 nan 0.000 0.578 112 R N 1.369 121.839 120.500 -0.049 0.000 2.070 112 R HA -0.133 4.207 4.340 0.000 0.000 0.232 112 R C 2.590 178.720 176.300 -0.282 0.000 1.138 112 R CA 2.762 58.787 56.100 -0.124 0.000 0.936 112 R CB -0.208 30.049 30.300 -0.073 0.000 0.839 112 R HN 0.598 nan 8.270 nan 0.000 0.429 113 S N -1.386 114.200 115.700 -0.189 0.000 2.446 113 S HA 0.103 4.573 4.470 0.000 0.000 0.225 113 S C 1.510 176.038 174.600 -0.121 0.000 1.016 113 S CA 0.713 58.801 58.200 -0.188 0.000 0.943 113 S CB 0.231 63.421 63.200 -0.016 0.000 0.786 113 S HN 0.718 nan 8.310 nan 0.000 0.508 114 G N 1.504 110.260 108.800 -0.074 0.000 2.168 114 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 114 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 114 G C 0.454 175.343 174.900 -0.018 0.000 0.977 114 G CA 0.556 45.637 45.100 -0.033 0.000 0.659 114 G HN 0.649 nan 8.290 nan 0.000 0.533 115 N N -0.525 118.165 118.700 -0.017 0.000 2.171 115 N HA 0.246 4.986 4.740 0.000 0.000 0.212 115 N C 0.864 176.371 175.510 -0.005 0.000 1.184 115 N CA 0.445 53.492 53.050 -0.005 0.000 0.888 115 N CB 0.682 39.173 38.487 0.006 0.000 1.038 115 N HN 0.346 nan 8.380 nan 0.000 0.517 116 S N 2.060 117.755 115.700 -0.009 0.000 2.673 116 S HA 0.033 4.503 4.470 0.000 0.000 0.308 116 S C -1.485 173.111 174.600 -0.008 0.000 1.246 116 S CA -1.084 57.111 58.200 -0.008 0.000 1.077 116 S CB 0.686 63.877 63.200 -0.015 0.000 0.814 116 S HN 0.024 nan 8.310 nan 0.000 0.503 117 P HA -0.113 nan 4.420 nan 0.000 0.216 117 P C 0.922 178.219 177.300 -0.005 0.000 1.150 117 P CA 1.368 64.464 63.100 -0.006 0.000 0.843 117 P CB 0.070 31.765 31.700 -0.008 0.000 0.787 118 E N -0.937 119.260 120.200 -0.004 0.000 2.150 118 E HA -0.099 4.251 4.350 0.000 0.000 0.193 118 E C 2.109 178.703 176.600 -0.010 0.000 0.985 118 E CA 1.182 57.580 56.400 -0.004 0.000 0.814 118 E CB -0.707 28.989 29.700 -0.007 0.000 0.752 118 E HN 0.170 nan 8.360 nan 0.000 0.466 119 S N 0.063 115.755 115.700 -0.013 0.000 2.356 119 S HA -0.138 4.332 4.470 0.000 0.000 0.223 119 S C 2.133 176.721 174.600 -0.021 0.000 1.032 119 S CA 1.174 59.365 58.200 -0.015 0.000 1.005 119 S CB -0.233 62.959 63.200 -0.013 0.000 0.867 119 S HN 0.070 nan 8.310 nan 0.000 0.449 120 V N 1.992 121.893 119.914 -0.022 0.000 2.358 120 V HA -0.143 3.977 4.120 0.000 0.000 0.246 120 V C 2.632 178.714 176.094 -0.020 0.000 1.047 120 V CA 1.567 63.849 62.300 -0.030 0.000 1.035 120 V CB -1.245 30.563 31.823 -0.024 0.000 0.658 120 V HN 0.526 nan 8.190 nan 0.000 0.452 121 A N 0.204 123.021 122.820 -0.005 0.000 1.902 121 A HA -0.139 4.181 4.320 0.000 0.000 0.217 121 A C 2.432 180.020 177.584 0.007 0.000 1.181 121 A CA 2.150 54.194 52.037 0.012 0.000 0.623 121 A CB -0.786 18.227 19.000 0.023 0.000 0.818 121 A HN 0.569 nan 8.150 nan 0.000 0.443 122 A N -0.617 122.200 122.820 -0.006 0.000 1.902 122 A HA 0.006 4.326 4.320 0.000 0.000 0.217 122 A C 2.234 179.826 177.584 0.014 0.000 1.181 122 A CA 1.753 53.783 52.037 -0.012 0.000 0.623 122 A CB -0.922 18.066 19.000 -0.019 0.000 0.818 122 A HN 0.382 nan 8.150 nan 0.000 0.443 123 V N 0.140 120.056 119.914 0.002 0.000 2.287 123 V HA -0.297 3.823 4.120 0.000 0.000 0.248 123 V C 2.439 178.543 176.094 0.017 0.000 1.053 123 V CA 2.426 64.718 62.300 -0.014 0.000 1.027 123 V CB -0.866 30.844 31.823 -0.189 0.000 0.646 123 V HN 0.661 nan 8.190 nan 0.000 0.447 124 E N -0.144 120.056 120.200 -0.000 0.000 2.077 124 E HA -0.187 4.164 4.350 0.000 0.000 0.193 124 E C 2.238 178.882 176.600 0.072 0.000 0.989 124 E CA 1.202 57.619 56.400 0.028 0.000 0.800 124 E CB -0.206 29.512 29.700 0.029 0.000 0.746 124 E HN 0.487 nan 8.360 nan 0.000 0.452 125 L N 0.555 121.816 121.223 0.063 0.000 2.046 125 L HA -0.175 4.165 4.340 0.000 0.000 0.208 125 L C 2.554 179.484 176.870 0.100 0.000 1.077 125 L CA 0.964 55.848 54.840 0.073 0.000 0.747 125 L CB -0.395 41.634 42.059 -0.050 0.000 0.896 125 L HN 0.155 nan 8.230 nan 0.000 0.432 126 A N 0.101 122.960 122.820 0.065 0.000 1.902 126 A HA -0.211 4.109 4.320 0.000 0.000 0.217 126 A C 2.057 179.708 177.584 0.112 0.000 1.181 126 A CA 1.849 53.932 52.037 0.077 0.000 0.623 126 A CB -0.550 18.510 19.000 0.099 0.000 0.818 126 A HN 0.424 nan 8.150 nan 0.000 0.443 127 N N -0.144 118.642 118.700 0.143 0.000 2.120 127 N HA -0.163 4.577 4.740 0.000 0.000 0.188 127 N C 1.922 177.474 175.510 0.070 0.000 1.024 127 N CA 1.576 54.690 53.050 0.107 0.000 0.852 127 N CB -0.461 38.090 38.487 0.106 0.000 1.003 127 N HN 0.663 nan 8.380 nan 0.000 0.424 128 Q N -0.774 119.083 119.800 0.094 0.000 2.084 128 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 128 Q C 1.571 177.565 176.000 -0.009 0.000 0.978 128 Q CA 1.172 57.006 55.803 0.052 0.000 0.844 128 Q CB -0.112 28.676 28.738 0.084 0.000 0.898 128 Q HN 0.311 nan 8.270 nan 0.000 0.426 129 F N -0.399 119.492 119.950 -0.098 0.000 2.270 129 F HA -0.011 4.516 4.527 0.000 0.000 0.295 129 F C 0.737 176.489 175.800 -0.080 0.000 1.087 129 F CA 0.355 58.285 58.000 -0.116 0.000 1.365 129 F CB 0.589 39.486 39.000 -0.171 0.000 1.056 129 F HN -0.230 nan 8.300 nan 0.000 0.506 130 V N 1.789 121.762 119.914 0.099 0.000 2.313 130 V HA 0.187 4.307 4.120 0.000 0.000 0.278 130 V C -1.581 174.497 176.094 -0.027 0.000 1.017 130 V CA -1.435 60.881 62.300 0.027 0.000 0.823 130 V CB 1.241 33.072 31.823 0.012 0.000 1.010 130 V HN -0.079 nan 8.190 nan 0.000 0.443 131 P HA -0.146 nan 4.420 nan 0.000 0.216 131 P C 0.551 177.794 177.300 -0.096 0.000 1.153 131 P CA 1.039 64.106 63.100 -0.056 0.000 0.858 131 P CB 0.441 32.114 31.700 -0.045 0.000 0.789 132 E N -0.630 119.506 120.200 -0.108 0.000 2.103 132 E HA 0.300 4.650 4.350 0.000 0.000 0.254 132 E C -1.426 174.982 176.600 -0.319 0.000 0.940 132 E CA -0.586 55.694 56.400 -0.201 0.000 0.771 132 E CB -0.006 29.654 29.700 -0.066 0.000 1.153 132 E HN -0.004 nan 8.360 nan 0.000 0.428 133 C N 5.424 124.424 119.300 -0.500 0.000 2.441 133 C HA 0.611 5.071 4.460 0.000 0.000 0.318 133 C C -1.352 173.219 174.990 -0.698 0.000 1.222 133 C CA -0.412 58.339 59.018 -0.446 0.000 1.474 133 C CB -0.059 27.543 27.740 -0.232 0.000 2.125 133 C HN 0.724 nan 8.230 nan 0.000 0.479 134 Y N 2.701 122.865 120.300 -0.228 0.000 2.570 134 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 134 Y C 0.013 175.720 175.900 -0.322 0.000 1.014 134 Y CA -0.676 57.359 58.100 -0.110 0.000 1.063 134 Y CB 1.328 39.780 38.460 -0.013 0.000 1.272 134 Y HN 0.698 nan 8.280 nan 0.000 0.477 135 H N 1.348 120.651 119.070 0.388 0.000 2.679 135 H HA 0.567 5.124 4.556 0.000 0.000 0.360 135 H C -1.567 173.910 175.328 0.248 0.000 1.105 135 H CA -0.742 55.440 56.048 0.223 0.000 1.196 135 H CB 2.209 32.030 29.762 0.099 0.000 1.636 135 H HN 0.507 nan 8.280 nan 0.000 0.531 136 L N 4.812 126.210 121.223 0.291 0.000 2.470 136 L HA 0.431 4.771 4.340 0.000 0.000 0.253 136 L C -2.796 174.130 176.870 0.093 0.000 1.163 136 L CA -1.725 53.245 54.840 0.216 0.000 0.932 136 L CB 0.787 43.024 42.059 0.297 0.000 1.213 136 L HN 0.412 nan 8.230 nan 0.000 0.485 137 P HA 0.237 nan 4.420 nan 0.000 0.271 137 P C -0.783 176.533 177.300 0.027 0.000 1.216 137 P CA 0.323 63.424 63.100 0.001 0.000 0.771 137 P CB 0.745 32.450 31.700 0.007 0.000 0.864 138 I N 2.209 122.764 120.570 -0.025 0.000 2.411 138 I HA 0.395 4.565 4.170 0.000 0.000 0.284 138 I C 0.222 176.411 176.117 0.121 0.000 1.012 138 I CA -0.144 61.203 61.300 0.078 0.000 1.119 138 I CB 1.760 39.833 38.000 0.121 0.000 1.261 138 I HN 0.251 nan 8.210 nan 0.000 0.448 139 T N 3.919 118.528 114.554 0.092 0.000 2.894 139 T HA 0.301 4.651 4.350 0.000 0.000 0.309 139 T C 0.080 174.751 174.700 -0.048 0.000 1.208 139 T CA -0.359 61.760 62.100 0.031 0.000 1.016 139 T CB 1.394 70.282 68.868 0.033 0.000 1.192 139 T HN 0.625 nan 8.240 nan 0.000 0.491 140 C N 2.925 122.150 119.300 -0.124 0.000 2.906 140 C HA 0.465 4.925 4.460 0.000 0.000 0.274 140 C C 0.650 175.467 174.990 -0.288 0.000 1.257 140 C CA -0.516 58.395 59.018 -0.179 0.000 1.695 140 C CB -1.781 25.865 27.740 -0.156 0.000 1.958 140 C HN 0.736 nan 8.230 nan 0.000 0.619 141 N N 1.038 119.557 118.700 -0.302 0.000 2.531 141 N HA 0.104 4.844 4.740 0.000 0.000 0.268 141 N C 0.799 176.183 175.510 -0.210 0.000 1.023 141 N CA -0.075 52.831 53.050 -0.240 0.000 0.896 141 N CB 0.717 39.036 38.487 -0.281 0.000 1.233 141 N HN 0.152 nan 8.380 nan 0.000 0.512 142 E N 3.169 123.215 120.200 -0.258 0.000 2.160 142 E HA -0.133 4.217 4.350 0.000 0.000 0.195 142 E C 0.613 177.175 176.600 -0.063 0.000 0.991 142 E CA 1.107 57.282 56.400 -0.375 0.000 0.810 142 E CB 0.183 29.706 29.700 -0.294 0.000 0.742 142 E HN 0.633 nan 8.360 nan 0.000 0.466 143 A N 0.656 123.464 122.820 -0.020 0.000 2.275 143 A HA 0.299 4.619 4.320 0.000 0.000 0.212 143 A C 1.247 178.853 177.584 0.038 0.000 1.201 143 A CA 0.512 52.566 52.037 0.028 0.000 0.843 143 A CB -0.231 18.781 19.000 0.019 0.000 0.873 143 A HN 0.232 nan 8.150 nan 0.000 0.492 144 G N -1.920 106.898 108.800 0.030 0.000 2.569 144 G HA2 0.417 4.377 3.960 0.000 0.000 0.249 144 G HA3 0.417 4.377 3.960 0.000 0.000 0.249 144 G C 1.132 176.057 174.900 0.041 0.000 1.216 144 G CA 0.083 45.197 45.100 0.024 0.000 0.845 144 G HN 0.520 nan 8.290 nan 0.000 0.568 145 A N 1.290 124.118 122.820 0.013 0.000 1.892 145 A HA -0.109 4.211 4.320 0.000 0.000 0.218 145 A C 2.448 180.023 177.584 -0.015 0.000 1.188 145 A CA 1.505 53.539 52.037 -0.005 0.000 0.631 145 A CB -0.549 18.442 19.000 -0.015 0.000 0.822 145 A HN 0.603 nan 8.150 nan 0.000 0.447 146 L N -2.432 118.787 121.223 -0.006 0.000 2.013 146 L HA -0.249 4.091 4.340 0.000 0.000 0.212 146 L C 2.630 179.496 176.870 -0.006 0.000 1.073 146 L CA 2.213 57.042 54.840 -0.017 0.000 0.753 146 L CB -0.625 41.436 42.059 0.002 0.000 0.890 146 L HN 0.602 nan 8.230 nan 0.000 0.432 147 Y N 0.278 120.531 120.300 -0.078 0.000 2.133 147 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 147 Y C 2.868 178.713 175.900 -0.091 0.000 1.134 147 Y CA 1.516 59.564 58.100 -0.087 0.000 1.133 147 Y CB -0.108 38.304 38.460 -0.080 0.000 0.987 147 Y HN 0.146 nan 8.280 nan 0.000 0.502 148 Q N 0.226 120.026 119.800 0.001 0.000 2.079 148 Q HA -0.173 4.168 4.340 0.000 0.000 0.200 148 Q C 1.870 177.795 176.000 -0.125 0.000 0.974 148 Q CA 1.416 57.181 55.803 -0.063 0.000 0.840 148 Q CB -0.575 28.167 28.738 0.008 0.000 0.898 148 Q HN 0.549 nan 8.270 nan 0.000 0.430 149 N N 0.821 119.457 118.700 -0.107 0.000 2.166 149 N HA -0.111 4.629 4.740 0.000 0.000 0.186 149 N C 1.654 177.070 175.510 -0.158 0.000 1.019 149 N CA 1.338 54.317 53.050 -0.118 0.000 0.856 149 N CB -0.264 38.155 38.487 -0.113 0.000 0.993 149 N HN 0.236 nan 8.380 nan 0.000 0.426 150 A N 1.744 124.440 122.820 -0.206 0.000 1.898 150 A HA -0.071 4.249 4.320 0.000 0.000 0.216 150 A C 2.212 179.630 177.584 -0.277 0.000 1.181 150 A CA 1.132 53.031 52.037 -0.230 0.000 0.620 150 A CB -0.700 18.145 19.000 -0.259 0.000 0.819 150 A HN 0.439 nan 8.150 nan 0.000 0.442 151 I N -3.177 117.168 120.570 -0.375 0.000 2.676 151 I HA -0.096 4.074 4.170 0.000 0.000 0.259 151 I C 1.163 177.154 176.117 -0.209 0.000 1.194 151 I CA 1.577 62.659 61.300 -0.363 0.000 1.473 151 I CB -0.525 37.196 38.000 -0.466 0.000 1.096 151 I HN 0.038 nan 8.210 nan 0.000 0.443 152 N N 1.729 120.331 118.700 -0.162 0.000 2.515 152 N HA 0.001 4.741 4.740 0.000 0.000 0.185 152 N C 0.174 175.640 175.510 -0.072 0.000 1.109 152 N CA 0.766 53.756 53.050 -0.100 0.000 0.903 152 N CB 0.061 38.499 38.487 -0.081 0.000 0.969 152 N HN 0.623 nan 8.380 nan 0.000 0.450 153 S N -1.169 114.486 115.700 -0.075 0.000 2.526 153 S HA 0.379 4.849 4.470 0.000 0.000 0.293 153 S C 0.097 174.704 174.600 0.011 0.000 1.092 153 S CA -0.899 57.286 58.200 -0.025 0.000 0.980 153 S CB 2.393 65.584 63.200 -0.015 0.000 1.048 153 S HN -0.147 nan 8.310 nan 0.000 0.483 154 D N 1.540 121.972 120.400 0.053 0.000 2.312 154 D HA -0.082 4.558 4.640 0.000 0.000 0.211 154 D C 1.112 177.548 176.300 0.227 0.000 0.964 154 D CA 0.873 54.938 54.000 0.109 0.000 0.877 154 D CB -0.165 40.696 40.800 0.101 0.000 0.924 154 D HN 0.758 nan 8.370 nan 0.000 0.515 155 N N 0.572 119.412 118.700 0.233 0.000 2.314 155 N HA 0.101 4.842 4.740 0.000 0.000 0.200 155 N C -0.321 175.500 175.510 0.519 0.000 1.135 155 N CA -0.166 53.118 53.050 0.390 0.000 0.835 155 N CB 0.390 38.972 38.487 0.158 0.000 0.989 155 N HN -0.095 nan 8.380 nan 0.000 0.478 156 A N -0.152 122.839 122.820 0.285 0.000 2.515 156 A HA 0.702 5.022 4.320 0.000 0.000 0.298 156 A C -1.960 175.427 177.584 -0.330 0.000 1.059 156 A CA -0.802 51.286 52.037 0.086 0.000 0.698 156 A CB 1.280 20.312 19.000 0.054 0.000 1.289 156 A HN 0.244 nan 8.150 nan 0.000 0.404 157 F N 1.701 121.228 119.950 -0.706 0.000 2.617 157 F HA 0.642 5.169 4.527 0.000 0.000 0.325 157 F C 0.026 175.607 175.800 -0.365 0.000 1.179 157 F CA -0.217 57.343 58.000 -0.732 0.000 0.965 157 F CB 1.415 39.641 39.000 -1.290 0.000 1.232 157 F HN 0.860 nan 8.300 nan 0.000 0.461 158 A N 5.728 128.291 122.820 -0.429 0.000 2.305 158 A HA 0.724 5.044 4.320 0.000 0.000 0.322 158 A C -1.923 175.660 177.584 -0.002 0.000 1.187 158 A CA -0.619 51.310 52.037 -0.180 0.000 0.825 158 A CB 1.302 20.063 19.000 -0.398 0.000 1.164 158 A HN 0.735 nan 8.150 nan 0.000 0.498 159 L N 2.999 124.337 121.223 0.191 0.000 2.298 159 L HA 0.625 4.965 4.340 0.000 0.000 0.284 159 L C -0.626 176.351 176.870 0.179 0.000 1.013 159 L CA -0.464 54.506 54.840 0.216 0.000 0.824 159 L CB 1.162 43.345 42.059 0.207 0.000 1.221 159 L HN 0.730 nan 8.230 nan 0.000 0.418 163 A N 1.433 124.223 122.820 -0.050 0.000 1.948 163 A HA -0.212 4.108 4.320 0.000 0.000 0.220 163 A C 1.629 179.196 177.584 -0.029 0.000 1.177 163 A CA 2.140 54.156 52.037 -0.035 0.000 0.636 163 A CB -0.517 18.458 19.000 -0.041 0.000 0.815 163 A HN 0.752 nan 8.150 nan 0.000 0.449 164 E N 0.570 120.714 120.200 -0.092 0.000 2.338 164 E HA -0.158 4.192 4.350 0.000 0.000 0.197 164 E C 1.441 178.018 176.600 -0.038 0.000 1.007 164 E CA 1.611 57.928 56.400 -0.139 0.000 0.849 164 E CB -1.152 28.292 29.700 -0.427 0.000 0.774 164 E HN 0.651 nan 8.360 nan 0.000 0.506 165 T N -2.308 112.247 114.554 0.002 0.000 3.129 165 T HA -0.054 4.296 4.350 0.000 0.000 0.251 165 T C 0.762 175.547 174.700 0.143 0.000 1.117 165 T CA -0.053 62.119 62.100 0.120 0.000 1.034 165 T CB -0.903 68.027 68.868 0.103 0.000 0.968 165 T HN 0.365 nan 8.240 nan 0.000 0.526 166 H N 2.208 121.277 119.070 -0.002 0.000 3.198 166 H HA 0.172 4.728 4.556 0.000 0.000 0.255 166 H C -0.672 174.637 175.328 -0.033 0.000 1.729 166 H CA -1.083 54.950 56.048 -0.026 0.000 1.495 166 H CB -0.374 29.353 29.762 -0.058 0.000 1.807 166 H HN 0.224 nan 8.280 nan 0.000 0.554 167 D N 3.115 123.625 120.400 0.184 0.000 2.493 167 D HA -0.062 4.578 4.640 0.000 0.000 0.240 167 D C 1.128 177.427 176.300 -0.003 0.000 1.142 167 D CA 0.314 54.367 54.000 0.089 0.000 0.872 167 D CB 0.909 41.761 40.800 0.086 0.000 1.173 167 D HN 0.668 nan 8.370 nan 0.000 0.467 168 R N 1.686 122.105 120.500 -0.135 0.000 2.119 168 R HA 0.047 4.388 4.340 0.000 0.000 0.222 168 R C 1.369 177.637 176.300 -0.054 0.000 1.088 168 R CA 0.323 56.260 56.100 -0.273 0.000 0.984 168 R CB -0.049 29.762 30.300 -0.815 0.000 0.884 168 R HN 0.377 nan 8.270 nan 0.000 0.447 169 G N 0.495 109.342 108.800 0.080 0.000 2.414 169 G HA2 -0.112 3.849 3.960 0.000 0.000 0.236 169 G HA3 -0.112 3.849 3.960 0.000 0.000 0.236 169 G C 0.326 175.323 174.900 0.160 0.000 1.293 169 G CA -0.373 44.834 45.100 0.178 0.000 0.869 169 G HN 0.153 nan 8.290 nan 0.000 0.556 170 F N 2.983 122.971 119.950 0.064 0.000 2.063 170 F HA -0.070 4.457 4.527 0.000 0.000 0.298 170 F C 1.897 177.725 175.800 0.046 0.000 1.109 170 F CA 1.601 59.630 58.000 0.049 0.000 1.212 170 F CB -0.289 38.742 39.000 0.051 0.000 0.973 170 F HN 0.566 nan 8.300 nan 0.000 0.480 174 S N 2.516 118.307 115.700 0.151 0.000 2.419 174 S HA -0.084 4.386 4.470 0.000 0.000 0.233 174 S C 2.253 176.999 174.600 0.244 0.000 1.016 174 S CA 1.935 60.291 58.200 0.260 0.000 0.974 174 S CB -1.064 62.359 63.200 0.371 0.000 0.786 174 S HN 1.075 nan 8.310 nan 0.000 0.492 175 S N 2.801 118.596 115.700 0.157 0.000 2.348 175 S HA -0.052 4.418 4.470 0.000 0.000 0.221 175 S C 1.922 176.567 174.600 0.075 0.000 1.033 175 S CA 0.906 59.168 58.200 0.104 0.000 1.010 175 S CB -0.982 62.250 63.200 0.054 0.000 0.891 175 S HN 0.513 nan 8.310 nan 0.000 0.442 176 I N 3.527 124.118 120.570 0.034 0.000 2.142 176 I HA -0.193 3.977 4.170 0.000 0.000 0.240 176 I C 2.631 178.736 176.117 -0.020 0.000 1.078 176 I CA 2.510 63.783 61.300 -0.046 0.000 1.343 176 I CB -1.646 36.304 38.000 -0.083 0.000 1.046 176 I HN 0.624 nan 8.210 nan 0.000 0.405 177 T N -1.387 113.235 114.554 0.112 0.000 2.788 177 T HA -0.070 4.280 4.350 0.000 0.000 0.268 177 T C 1.278 176.108 174.700 0.216 0.000 1.044 177 T CA 1.072 63.286 62.100 0.189 0.000 1.139 177 T CB -1.192 67.993 68.868 0.529 0.000 0.867 177 T HN 0.350 nan 8.240 nan 0.000 0.454 182 S N -0.289 115.326 115.700 -0.142 0.000 2.356 182 S HA -0.215 4.255 4.470 0.000 0.000 0.223 182 S C 1.869 176.490 174.600 0.036 0.000 1.032 182 S CA 1.558 59.730 58.200 -0.046 0.000 1.005 182 S CB -0.839 62.388 63.200 0.045 0.000 0.867 182 S HN 0.871 nan 8.310 nan 0.000 0.449 183 C N 1.849 121.247 119.300 0.164 0.000 2.413 183 C HA -0.014 4.446 4.460 0.000 0.000 0.276 183 C C 2.496 177.650 174.990 0.274 0.000 1.236 183 C CA 0.648 59.856 59.018 0.317 0.000 1.735 183 C CB -1.625 26.414 27.740 0.497 0.000 2.031 183 C HN 0.564 nan 8.230 nan 0.000 0.474 184 L N 0.988 122.285 121.223 0.123 0.000 2.042 184 L HA -0.142 4.199 4.340 0.000 0.000 0.210 184 L C 2.948 179.845 176.870 0.046 0.000 1.076 184 L CA 1.826 56.720 54.840 0.091 0.000 0.749 184 L CB -0.711 41.317 42.059 -0.051 0.000 0.893 184 L HN 0.449 nan 8.230 nan 0.000 0.432 185 A N -0.742 122.034 122.820 -0.074 0.000 1.969 185 A HA -0.105 4.215 4.320 0.000 0.000 0.218 185 A C 2.320 179.857 177.584 -0.079 0.000 1.169 185 A CA 1.366 53.344 52.037 -0.098 0.000 0.635 185 A CB -0.632 18.268 19.000 -0.166 0.000 0.810 185 A HN 0.197 nan 8.150 nan 0.000 0.445 186 V N -1.555 118.294 119.914 -0.108 0.000 2.307 186 V HA -0.199 3.921 4.120 0.000 0.000 0.245 186 V C 2.111 177.956 176.094 -0.414 0.000 1.045 186 V CA 2.020 64.129 62.300 -0.318 0.000 1.024 186 V CB -0.765 30.761 31.823 -0.496 0.000 0.651 186 V HN 0.599 nan 8.190 nan 0.000 0.449 187 F N -0.372 119.619 119.950 0.068 0.000 2.714 187 F HA 0.468 4.995 4.527 0.000 0.000 0.294 187 F C 1.370 177.216 175.800 0.077 0.000 1.120 187 F CA 0.670 58.725 58.000 0.092 0.000 1.398 187 F CB 0.030 39.106 39.000 0.127 0.000 1.120 187 F HN 0.079 nan 8.300 nan 0.000 0.589 188 A N 0.639 123.581 122.820 0.204 0.000 3.253 188 A HA 0.390 4.710 4.320 0.000 0.000 0.290 188 A C -1.806 175.855 177.584 0.128 0.000 0.950 188 A CA -0.797 51.356 52.037 0.194 0.000 0.986 188 A CB -0.427 18.682 19.000 0.182 0.000 1.104 188 A HN -0.057 nan 8.150 nan 0.000 0.481 189 P HA -0.155 nan 4.420 nan 0.000 0.226 189 P C 1.001 178.335 177.300 0.057 0.000 1.153 189 P CA 1.041 64.161 63.100 0.035 0.000 0.777 189 P CB 0.266 31.966 31.700 0.001 0.000 0.794 190 E N -0.137 120.121 120.200 0.097 0.000 2.418 190 E HA -0.051 4.299 4.350 0.000 0.000 0.197 190 E C 0.767 177.439 176.600 0.121 0.000 1.026 190 E CA 1.171 57.632 56.400 0.102 0.000 0.862 190 E CB -1.009 28.759 29.700 0.113 0.000 0.799 190 E HN 0.158 nan 8.360 nan 0.000 0.518 191 T N 0.252 114.886 114.554 0.133 0.000 3.098 191 T HA 0.258 4.608 4.350 0.000 0.000 0.246 191 T C 0.572 175.301 174.700 0.049 0.000 0.983 191 T CA -0.087 62.085 62.100 0.120 0.000 1.094 191 T CB 0.571 69.541 68.868 0.170 0.000 1.035 191 T HN 0.018 nan 8.240 nan 0.000 0.456 192 I N 4.366 124.954 120.570 0.030 0.000 2.390 192 I HA 0.500 4.670 4.170 0.000 0.000 0.283 192 I C -0.729 175.358 176.117 -0.049 0.000 1.016 192 I CA -0.754 60.526 61.300 -0.034 0.000 1.151 192 I CB 0.308 38.239 38.000 -0.114 0.000 1.293 192 I HN 0.410 nan 8.210 nan 0.000 0.458 193 N N 2.309 120.998 118.700 -0.018 0.000 3.039 193 N HA 0.223 4.963 4.740 0.000 0.000 0.257 193 N C 0.425 175.948 175.510 0.022 0.000 1.497 193 N CA -0.525 52.515 53.050 -0.017 0.000 0.861 193 N CB 0.604 39.095 38.487 0.006 0.000 1.479 193 N HN 0.168 nan 8.380 nan 0.000 0.547 194 S N -1.849 113.864 115.700 0.022 0.000 2.507 194 S HA -0.101 4.370 4.470 0.000 0.000 0.235 194 S C 0.960 175.606 174.600 0.077 0.000 0.988 194 S CA 0.658 58.891 58.200 0.055 0.000 0.944 194 S CB -0.326 62.898 63.200 0.041 0.000 0.762 194 S HN 0.499 nan 8.310 nan 0.000 0.526 195 Q N 1.701 121.537 119.800 0.060 0.000 2.063 195 Q HA 0.015 4.356 4.340 0.000 0.000 0.194 195 Q C 2.742 178.775 176.000 0.055 0.000 0.974 195 Q CA 2.113 57.951 55.803 0.058 0.000 0.827 195 Q CB -1.405 27.358 28.738 0.043 0.000 0.902 195 Q HN 0.820 nan 8.270 nan 0.000 0.462 196 T N -1.000 113.579 114.554 0.043 0.000 2.759 196 T HA -0.131 4.219 4.350 0.000 0.000 0.269 196 T C 1.721 176.409 174.700 -0.020 0.000 1.042 196 T CA 1.020 63.125 62.100 0.010 0.000 1.140 196 T CB -0.513 68.355 68.868 0.001 0.000 0.864 196 T HN 0.075 nan 8.240 nan 0.000 0.455 197 F N 2.155 122.015 119.950 -0.150 0.000 2.502 197 F HA 0.280 4.808 4.527 0.000 0.000 0.298 197 F C 2.460 178.184 175.800 -0.127 0.000 1.111 197 F CA -0.074 57.792 58.000 -0.223 0.000 1.445 197 F CB -0.233 38.613 39.000 -0.256 0.000 1.081 197 F HN 0.032 nan 8.300 nan 0.000 0.558 198 R N 0.058 120.578 120.500 0.034 0.000 2.159 198 R HA -0.172 4.168 4.340 0.000 0.000 0.237 198 R C 1.623 177.937 176.300 0.023 0.000 1.131 198 R CA 1.532 57.677 56.100 0.075 0.000 0.982 198 R CB -0.469 29.922 30.300 0.152 0.000 0.868 198 R HN 0.267 nan 8.270 nan 0.000 0.453 199 D N -0.091 120.280 120.400 -0.049 0.000 2.178 199 D HA -0.103 4.537 4.640 0.000 0.000 0.202 199 D C 1.887 178.199 176.300 0.020 0.000 0.974 199 D CA 0.985 54.997 54.000 0.020 0.000 0.841 199 D CB -0.022 40.809 40.800 0.051 0.000 0.953 199 D HN 0.060 nan 8.370 nan 0.000 0.478 200 V N 1.392 121.067 119.914 -0.398 0.000 2.346 200 V HA -0.132 3.988 4.120 0.000 0.000 0.244 200 V C 2.580 178.531 176.094 -0.237 0.000 1.037 200 V CA 1.523 63.506 62.300 -0.528 0.000 1.029 200 V CB -0.787 30.080 31.823 -1.594 0.000 0.663 200 V HN 0.150 nan 8.190 nan 0.000 0.454 201 A N 0.217 122.871 122.820 -0.277 0.000 1.883 201 A HA -0.278 4.042 4.320 0.000 0.000 0.217 201 A C 1.977 179.565 177.584 0.008 0.000 1.186 201 A CA 2.208 54.165 52.037 -0.133 0.000 0.624 201 A CB -0.721 18.006 19.000 -0.456 0.000 0.822 201 A HN 0.526 nan 8.150 nan 0.000 0.444 202 D N -0.927 119.575 120.400 0.170 0.000 2.104 202 D HA -0.156 4.484 4.640 0.000 0.000 0.194 202 D C 2.104 178.475 176.300 0.120 0.000 0.994 202 D CA 1.381 55.522 54.000 0.236 0.000 0.830 202 D CB -0.319 40.584 40.800 0.170 0.000 0.959 202 D HN 0.498 nan 8.370 nan 0.000 0.452 203 R N -0.027 120.531 120.500 0.097 0.000 2.075 203 R HA -0.062 4.278 4.340 0.000 0.000 0.232 203 R C 2.193 178.509 176.300 0.026 0.000 1.126 203 R CA 1.064 57.189 56.100 0.041 0.000 0.963 203 R CB -0.303 30.005 30.300 0.013 0.000 0.858 203 R HN 0.187 nan 8.270 nan 0.000 0.435 204 C N 0.310 119.647 119.300 0.063 0.000 2.440 204 C HA -0.041 4.419 4.460 0.000 0.000 0.278 204 C C 2.579 177.555 174.990 -0.023 0.000 1.295 204 C CA 0.572 59.613 59.018 0.038 0.000 1.738 204 C CB -0.581 27.272 27.740 0.188 0.000 1.987 204 C HN 0.556 nan 8.230 nan 0.000 0.492 205 Q N 1.670 121.471 119.800 0.002 0.000 2.084 205 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 205 Q C 2.175 178.191 176.000 0.025 0.000 0.978 205 Q CA 2.260 58.081 55.803 0.030 0.000 0.844 205 Q CB -0.423 28.404 28.738 0.148 0.000 0.898 205 Q HN 0.595 nan 8.270 nan 0.000 0.426 206 A N 0.052 122.887 122.820 0.025 0.000 1.933 206 A HA -0.139 4.181 4.320 0.000 0.000 0.218 206 A C 2.104 179.688 177.584 0.001 0.000 1.175 206 A CA 1.441 53.487 52.037 0.014 0.000 0.628 206 A CB -0.697 18.309 19.000 0.011 0.000 0.814 206 A HN 0.489 nan 8.150 nan 0.000 0.444 207 I N -0.387 120.161 120.570 -0.036 0.000 2.142 207 I HA -0.263 3.907 4.170 0.000 0.000 0.240 207 I C 2.410 178.475 176.117 -0.087 0.000 1.078 207 I CA 1.192 62.428 61.300 -0.106 0.000 1.343 207 I CB -0.349 37.478 38.000 -0.288 0.000 1.046 207 I HN 0.295 nan 8.210 nan 0.000 0.405 208 L N -0.042 121.152 121.223 -0.049 0.000 2.042 208 L HA -0.224 4.116 4.340 0.000 0.000 0.210 208 L C 2.648 179.597 176.870 0.132 0.000 1.076 208 L CA 1.650 56.537 54.840 0.079 0.000 0.749 208 L CB -1.035 41.078 42.059 0.091 0.000 0.893 208 L HN 0.283 nan 8.230 nan 0.000 0.432 209 T N -0.654 113.934 114.554 0.058 0.000 2.720 209 T HA -0.192 4.158 4.350 0.000 0.000 0.268 209 T C 2.083 176.816 174.700 0.055 0.000 1.037 209 T CA 1.698 63.822 62.100 0.041 0.000 1.144 209 T CB -0.291 68.590 68.868 0.020 0.000 0.864 209 T HN 0.557 nan 8.240 nan 0.000 0.444 210 S N 1.529 117.264 115.700 0.057 0.000 2.442 210 S HA 0.015 4.485 4.470 0.000 0.000 0.236 210 S C 1.806 176.467 174.600 0.101 0.000 1.007 210 S CA 0.742 58.984 58.200 0.070 0.000 0.965 210 S CB -0.700 62.545 63.200 0.075 0.000 0.773 210 S HN 0.508 nan 8.310 nan 0.000 0.504 211 L N 1.226 122.533 121.223 0.141 0.000 2.591 211 L HA 0.303 4.643 4.340 0.000 0.000 0.228 211 L C 1.894 178.917 176.870 0.256 0.000 1.133 211 L CA 0.084 55.053 54.840 0.215 0.000 0.880 211 L CB -1.303 40.895 42.059 0.231 0.000 1.033 211 L HN 0.608 nan 8.230 nan 0.000 0.450 212 G N 2.228 111.109 108.800 0.134 0.000 2.596 212 G HA2 -0.439 3.521 3.960 0.000 0.000 0.295 212 G HA3 -0.439 3.521 3.960 0.000 0.000 0.295 212 G C 0.439 175.283 174.900 -0.093 0.000 1.240 212 G CA 0.564 45.684 45.100 0.034 0.000 0.985 212 G HN 0.555 nan 8.290 nan 0.000 0.555 213 D N -0.097 120.243 120.400 -0.101 0.000 2.336 213 D HA 0.269 4.909 4.640 0.000 0.000 0.229 213 D C 1.274 177.491 176.300 -0.138 0.000 1.061 213 D CA 0.758 54.611 54.000 -0.246 0.000 0.875 213 D CB -0.188 40.537 40.800 -0.125 0.000 0.904 213 D HN 0.752 nan 8.370 nan 0.000 0.525 214 F N -0.428 119.539 119.950 0.028 0.000 2.656 214 F HA -0.300 4.227 4.527 0.000 0.000 0.381 214 F C 1.941 177.792 175.800 0.085 0.000 0.603 214 F CA 0.397 58.421 58.000 0.040 0.000 1.335 214 F CB -2.534 36.485 39.000 0.031 0.000 1.836 214 F HN 0.225 nan 8.300 nan 0.000 0.290 215 S N -0.066 115.786 115.700 0.253 0.000 2.442 215 S HA -0.149 4.321 4.470 0.000 0.000 0.236 215 S C 1.454 176.240 174.600 0.311 0.000 1.007 215 S CA 1.350 59.699 58.200 0.248 0.000 0.965 215 S CB -0.221 63.073 63.200 0.158 0.000 0.773 215 S HN 0.551 nan 8.310 nan 0.000 0.504 216 E N 1.293 121.620 120.200 0.212 0.000 2.418 216 E HA 0.089 4.440 4.350 0.000 0.000 0.197 216 E C 1.589 178.124 176.600 -0.108 0.000 1.026 216 E CA 0.626 57.106 56.400 0.133 0.000 0.862 216 E CB -0.781 28.970 29.700 0.085 0.000 0.799 216 E HN 0.770 nan 8.360 nan 0.000 0.518 217 G N 0.659 109.415 108.800 -0.073 0.000 2.143 217 G HA2 -0.386 3.574 3.960 0.000 0.000 0.249 217 G HA3 -0.386 3.574 3.960 0.000 0.000 0.249 217 G C 0.969 175.785 174.900 -0.140 0.000 0.981 217 G CA 0.489 45.389 45.100 -0.334 0.000 0.665 217 G HN 0.208 nan 8.290 nan 0.000 0.528 218 V N -2.576 117.292 119.914 -0.078 0.000 0.582 218 V HA -0.443 3.677 4.120 0.000 0.000 0.092 218 V C 1.872 177.916 176.094 -0.084 0.000 1.874 218 V CA 3.184 65.412 62.300 -0.119 0.000 3.418 218 V CB -1.780 29.865 31.823 -0.297 0.000 0.707 218 V HN 0.786 nan 8.190 nan 0.000 0.732 219 F N 2.125 122.127 119.950 0.088 0.000 2.714 219 F HA 0.594 5.121 4.527 0.000 0.000 0.294 219 F C 1.439 177.351 175.800 0.187 0.000 1.120 219 F CA 1.139 59.120 58.000 -0.031 0.000 1.398 219 F CB 0.307 39.017 39.000 -0.484 0.000 1.120 219 F HN 0.972 nan 8.300 nan 0.000 0.589 220 G N -0.468 108.488 108.800 0.259 0.000 2.373 220 G HA2 -0.139 3.821 3.960 0.000 0.000 0.634 220 G HA3 -0.139 3.821 3.960 0.000 0.000 0.634 220 G C -1.177 173.636 174.900 -0.145 0.000 1.267 220 G CA -0.852 44.222 45.100 -0.042 0.000 1.008 220 G HN -0.014 nan 8.290 nan 0.000 0.497 221 Y N 0.894 121.171 120.300 -0.038 0.000 2.699 221 Y HA 0.669 5.219 4.550 0.000 0.000 0.282 221 Y C 1.435 177.022 175.900 -0.523 0.000 1.058 221 Y CA -0.140 57.767 58.100 -0.322 0.000 1.194 221 Y CB 0.252 38.337 38.460 -0.625 0.000 1.193 221 Y HN 0.963 nan 8.280 nan 0.000 0.562 222 A N 1.937 124.255 122.820 -0.837 0.000 2.448 222 A HA 0.278 4.598 4.320 0.000 0.000 0.239 222 A C -1.728 175.224 177.584 -1.054 0.000 1.080 222 A CA -1.040 50.424 52.037 -0.956 0.000 0.779 222 A CB -0.113 18.248 19.000 -1.064 0.000 1.026 222 A HN 0.176 nan 8.150 nan 0.000 0.499 223 P HA 0.116 nan 4.420 nan 0.000 0.226 223 P C -0.962 176.261 177.300 -0.128 0.000 1.758 223 P CA -0.335 62.605 63.100 -0.266 0.000 0.896 223 P CB -0.934 30.701 31.700 -0.108 0.000 1.784 224 W N 0.576 121.940 121.300 0.107 0.000 2.158 224 W HA 0.326 4.986 4.660 0.000 0.000 0.339 224 W C 0.822 177.406 176.519 0.109 0.000 1.294 224 W CA -0.731 56.673 57.345 0.099 0.000 1.231 224 W CB 0.045 29.568 29.460 0.105 0.000 1.143 224 W HN -0.138 nan 8.180 nan 0.000 0.571 225 K N 1.429 122.044 120.400 0.358 0.000 2.391 225 K HA 0.222 4.542 4.320 0.000 0.000 0.197 225 K C 0.135 176.887 176.600 0.253 0.000 1.087 225 K CA 0.150 56.593 56.287 0.260 0.000 1.012 225 K CB 0.580 33.190 32.500 0.183 0.000 0.925 225 K HN 0.519 nan 8.250 nan 0.000 0.547 226 R N 0.268 120.925 120.500 0.262 0.000 2.673 226 R HA 0.507 4.847 4.340 0.000 0.000 0.281 226 R C -1.076 175.311 176.300 0.146 0.000 0.991 226 R CA -0.564 55.697 56.100 0.267 0.000 0.896 226 R CB 2.481 32.971 30.300 0.317 0.000 1.201 226 R HN -0.050 nan 8.270 nan 0.000 0.457 227 I N 2.052 122.691 120.570 0.115 0.000 2.545 227 I HA 0.481 4.651 4.170 0.000 0.000 0.292 227 I C -1.326 174.785 176.117 -0.009 0.000 1.040 227 I CA -0.994 60.248 61.300 -0.096 0.000 1.068 227 I CB 1.986 39.874 38.000 -0.186 0.000 1.251 227 I HN 0.306 nan 8.210 nan 0.000 0.424 228 V N 7.356 127.136 119.914 -0.223 0.000 2.531 228 V HA 0.408 4.528 4.120 0.000 0.000 0.301 228 V C -1.148 174.648 176.094 -0.497 0.000 1.034 228 V CA -0.574 61.606 62.300 -0.200 0.000 0.865 228 V CB 1.435 33.110 31.823 -0.247 0.000 0.995 228 V HN 0.518 nan 8.190 nan 0.000 0.424 229 Y N 4.745 124.863 120.300 -0.303 0.000 2.342 229 Y HA 0.724 5.274 4.550 0.000 0.000 0.334 229 Y C 0.026 175.604 175.900 -0.537 0.000 1.067 229 Y CA -0.641 57.144 58.100 -0.526 0.000 1.128 229 Y CB 1.657 39.812 38.460 -0.509 0.000 1.200 229 Y HN 0.436 nan 8.280 nan 0.000 0.464 230 L N 2.885 123.791 121.223 -0.527 0.000 2.385 230 L HA 0.905 5.245 4.340 0.000 0.000 0.273 230 L C -0.006 176.631 176.870 -0.390 0.000 0.990 230 L CA -0.778 53.804 54.840 -0.429 0.000 0.821 230 L CB 2.206 43.987 42.059 -0.463 0.000 1.279 230 L HN 0.805 nan 8.230 nan 0.000 0.412 231 G N 0.757 109.433 108.800 -0.207 0.000 2.759 231 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 231 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 231 G C -1.399 173.482 174.900 -0.033 0.000 1.434 231 G CA -0.342 44.700 45.100 -0.096 0.000 0.980 231 G HN 0.408 nan 8.290 nan 0.000 0.531 232 S N 0.064 115.764 115.700 -0.001 0.000 2.586 232 S HA 0.714 5.184 4.470 0.000 0.000 0.274 232 S C 1.226 175.843 174.600 0.028 0.000 1.281 232 S CA 0.782 58.990 58.200 0.013 0.000 1.035 232 S CB 1.126 64.340 63.200 0.024 0.000 0.962 232 S HN 2.150 nan 8.310 nan 0.000 0.512 233 G N 2.589 111.401 108.800 0.021 0.000 2.583 233 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 233 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 233 G C 1.053 175.975 174.900 0.037 0.000 1.203 233 G CA 0.231 45.351 45.100 0.032 0.000 0.987 233 G HN 1.211 nan 8.290 nan 0.000 0.554 234 G N -0.236 108.593 108.800 0.049 0.000 2.470 234 G HA2 0.149 4.109 3.960 0.000 0.000 0.220 234 G HA3 0.149 4.109 3.960 0.000 0.000 0.220 234 G C 1.849 176.761 174.900 0.019 0.000 1.121 234 G CA 1.254 46.375 45.100 0.036 0.000 0.766 234 G HN 0.747 nan 8.290 nan 0.000 0.553 235 L N -0.068 121.180 121.223 0.042 0.000 2.362 235 L HA -0.064 4.276 4.340 0.000 0.000 0.219 235 L C 2.811 179.707 176.870 0.043 0.000 1.134 235 L CA 0.786 55.664 54.840 0.064 0.000 0.807 235 L CB -0.270 41.846 42.059 0.095 0.000 0.927 235 L HN 0.335 nan 8.230 nan 0.000 0.447 236 Q N 0.454 120.259 119.800 0.008 0.000 2.135 236 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 236 Q C 2.192 178.133 176.000 -0.097 0.000 0.981 236 Q CA 1.709 57.504 55.803 -0.014 0.000 0.856 236 Q CB -0.173 28.580 28.738 0.025 0.000 0.902 236 Q HN 0.523 nan 8.270 nan 0.000 0.425 237 G N 0.161 108.900 108.800 -0.103 0.000 2.422 237 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 237 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 237 G C 1.423 176.197 174.900 -0.210 0.000 1.146 237 G CA 0.827 45.813 45.100 -0.191 0.000 0.769 237 G HN 0.493 nan 8.290 nan 0.000 0.547 238 A N 1.214 123.983 122.820 -0.085 0.000 1.902 238 A HA 0.279 4.599 4.320 0.000 0.000 0.217 238 A C 2.826 180.427 177.584 0.029 0.000 1.181 238 A CA 2.188 54.213 52.037 -0.019 0.000 0.623 238 A CB -0.798 18.234 19.000 0.054 0.000 0.818 238 A HN 0.779 nan 8.150 nan 0.000 0.443 239 A N -0.347 122.484 122.820 0.018 0.000 1.908 239 A HA -0.192 4.128 4.320 0.000 0.000 0.218 239 A C 2.253 179.676 177.584 -0.268 0.000 1.181 239 A CA 1.828 53.772 52.037 -0.157 0.000 0.627 239 A CB -0.492 18.410 19.000 -0.164 0.000 0.818 239 A HN 0.560 nan 8.150 nan 0.000 0.445 240 R N -0.554 119.642 120.500 -0.506 0.000 2.066 240 R HA -0.186 4.154 4.340 0.000 0.000 0.232 240 R C 2.203 178.015 176.300 -0.813 0.000 1.131 240 R CA 1.791 57.268 56.100 -1.038 0.000 0.955 240 R CB -0.225 29.075 30.300 -1.668 0.000 0.851 240 R HN 0.506 nan 8.270 nan 0.000 0.432 241 E N 0.315 120.159 120.200 -0.594 0.000 2.077 241 E HA -0.129 4.221 4.350 0.000 0.000 0.193 241 E C 1.761 178.282 176.600 -0.131 0.000 0.989 241 E CA 2.134 58.446 56.400 -0.147 0.000 0.800 241 E CB -0.234 29.472 29.700 0.010 0.000 0.746 241 E HN 0.229 nan 8.360 nan 0.000 0.452 242 S N 0.182 115.727 115.700 -0.258 0.000 2.359 242 S HA -0.158 4.312 4.470 0.000 0.000 0.224 242 S C 2.026 176.474 174.600 -0.253 0.000 1.035 242 S CA 1.207 59.145 58.200 -0.436 0.000 1.018 242 S CB -0.601 61.928 63.200 -1.118 0.000 0.876 242 S HN 0.530 nan 8.310 nan 0.000 0.448 243 A N 1.286 124.033 122.820 -0.121 0.000 1.877 243 A HA -0.040 4.280 4.320 0.000 0.000 0.216 243 A C 2.124 179.764 177.584 0.093 0.000 1.186 243 A CA 1.375 53.506 52.037 0.156 0.000 0.620 243 A CB -0.738 18.386 19.000 0.207 0.000 0.822 243 A HN 0.408 nan 8.150 nan 0.000 0.443 244 L N -0.436 120.804 121.223 0.030 0.000 2.083 244 L HA -0.127 4.213 4.340 0.000 0.000 0.209 244 L C 2.158 179.090 176.870 0.104 0.000 1.083 244 L CA 1.944 56.838 54.840 0.090 0.000 0.752 244 L CB -0.471 41.689 42.059 0.168 0.000 0.899 244 L HN 0.162 nan 8.230 nan 0.000 0.433 245 K N -0.608 119.844 120.400 0.087 0.000 2.032 245 K HA -0.114 4.206 4.320 0.000 0.000 0.209 245 K C 2.126 178.803 176.600 0.127 0.000 1.048 245 K CA 1.627 57.972 56.287 0.097 0.000 0.927 245 K CB -0.856 31.690 32.500 0.077 0.000 0.712 245 K HN 0.290 nan 8.250 nan 0.000 0.441 246 V N 1.599 121.609 119.914 0.160 0.000 2.287 246 V HA -0.247 3.873 4.120 0.000 0.000 0.248 246 V C 2.455 178.624 176.094 0.125 0.000 1.053 246 V CA 1.451 63.850 62.300 0.166 0.000 1.027 246 V CB -0.414 31.561 31.823 0.253 0.000 0.646 246 V HN 0.161 nan 8.190 nan 0.000 0.447 247 L N -0.102 121.191 121.223 0.117 0.000 2.017 247 L HA -0.159 4.181 4.340 0.000 0.000 0.208 247 L C 2.439 179.381 176.870 0.120 0.000 1.073 247 L CA 1.976 56.872 54.840 0.094 0.000 0.745 247 L CB -0.623 41.479 42.059 0.071 0.000 0.894 247 L HN 0.359 nan 8.230 nan 0.000 0.432 248 E N -0.657 119.641 120.200 0.164 0.000 2.023 248 E HA -0.240 4.110 4.350 0.000 0.000 0.196 248 E C 2.209 178.935 176.600 0.209 0.000 1.003 248 E CA 1.688 58.245 56.400 0.260 0.000 0.809 248 E CB -0.302 29.604 29.700 0.344 0.000 0.755 248 E HN 0.465 nan 8.360 nan 0.000 0.449 249 L N 0.620 121.947 121.223 0.174 0.000 2.291 249 L HA -0.066 4.274 4.340 0.000 0.000 0.214 249 L C 2.416 179.336 176.870 0.082 0.000 1.120 249 L CA 1.209 56.129 54.840 0.133 0.000 0.799 249 L CB -0.377 41.751 42.059 0.114 0.000 0.925 249 L HN 0.269 nan 8.230 nan 0.000 0.446 250 T N -3.201 111.401 114.554 0.080 0.000 3.188 250 T HA 0.371 4.721 4.350 0.000 0.000 0.250 250 T C 1.068 175.801 174.700 0.056 0.000 1.077 250 T CA 0.238 62.378 62.100 0.068 0.000 0.967 250 T CB 0.141 69.057 68.868 0.081 0.000 1.006 250 T HN 0.283 nan 8.240 nan 0.000 0.552 251 A N 0.296 123.145 122.820 0.047 0.000 2.704 251 A HA 0.093 4.413 4.320 0.000 0.000 0.299 251 A C 1.851 179.458 177.584 0.039 0.000 1.507 251 A CA 1.033 53.085 52.037 0.026 0.000 0.776 251 A CB -2.255 16.745 19.000 -0.000 0.000 1.027 251 A HN 2.153 nan 8.150 nan 0.000 0.475 252 G N -1.791 107.041 108.800 0.055 0.000 2.205 252 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 252 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 252 G C 0.913 175.845 174.900 0.055 0.000 0.980 252 G CA 1.118 46.248 45.100 0.049 0.000 0.632 252 G HN 0.853 nan 8.290 nan 0.000 0.533 253 K N -0.739 119.699 120.400 0.064 0.000 2.097 253 K HA 0.124 4.445 4.320 0.000 0.000 0.205 253 K C 1.150 177.812 176.600 0.103 0.000 1.050 253 K CA 0.642 56.975 56.287 0.077 0.000 0.938 253 K CB -0.245 32.301 32.500 0.077 0.000 0.718 253 K HN 0.512 nan 8.250 nan 0.000 0.442 254 L N 1.446 122.737 121.223 0.114 0.000 2.255 254 L HA 0.320 4.660 4.340 0.000 0.000 0.289 254 L C -0.676 176.243 176.870 0.081 0.000 1.046 254 L CA -0.899 54.026 54.840 0.141 0.000 0.816 254 L CB 0.506 42.674 42.059 0.182 0.000 1.197 254 L HN 0.071 nan 8.230 nan 0.000 0.427 255 A N 4.702 127.563 122.820 0.068 0.000 2.488 255 A HA 0.632 4.952 4.320 0.000 0.000 0.249 255 A C 0.058 177.534 177.584 -0.179 0.000 1.083 255 A CA 0.338 52.333 52.037 -0.070 0.000 0.768 255 A CB -0.155 18.866 19.000 0.035 0.000 1.017 255 A HN 1.084 nan 8.150 nan 0.000 0.496 256 A N 2.132 124.698 122.820 -0.423 0.000 2.386 256 A HA 0.856 5.176 4.320 0.000 0.000 0.311 256 A C -0.891 176.336 177.584 -0.594 0.000 1.068 256 A CA -0.449 51.413 52.037 -0.293 0.000 0.743 256 A CB 0.792 19.797 19.000 0.007 0.000 1.258 256 A HN 0.748 nan 8.150 nan 0.000 0.429 257 F N 0.248 120.255 119.950 0.094 0.000 2.603 257 F HA 0.719 5.246 4.527 0.000 0.000 0.317 257 F C -0.324 175.520 175.800 0.074 0.000 1.066 257 F CA -0.549 57.472 58.000 0.034 0.000 0.941 257 F CB 1.933 40.916 39.000 -0.028 0.000 1.291 257 F HN 0.693 nan 8.300 nan 0.000 0.472 258 Y N -1.240 119.139 120.300 0.132 0.000 2.581 258 Y HA 0.868 5.418 4.550 0.000 0.000 0.345 258 Y C -1.468 174.420 175.900 -0.021 0.000 1.036 258 Y CA -1.018 57.074 58.100 -0.014 0.000 1.042 258 Y CB 2.077 40.487 38.460 -0.084 0.000 1.289 258 Y HN 0.599 nan 8.280 nan 0.000 0.471 259 D N -0.392 120.005 120.400 -0.005 0.000 2.769 259 D HA 0.266 4.906 4.640 0.000 0.000 0.309 259 D C -1.469 174.817 176.300 -0.024 0.000 1.315 259 D CA -0.293 53.699 54.000 -0.013 0.000 0.780 259 D CB 2.084 42.893 40.800 0.016 0.000 1.312 259 D HN 0.767 nan 8.370 nan 0.000 0.437 260 S N -0.037 115.670 115.700 0.012 0.000 2.616 260 S HA 0.532 5.002 4.470 0.000 0.000 0.277 260 S C -1.986 172.615 174.600 0.001 0.000 1.234 260 S CA -0.810 57.387 58.200 -0.006 0.000 1.028 260 S CB 2.090 65.300 63.200 0.018 0.000 0.988 260 S HN 0.206 nan 8.310 nan 0.000 0.522 261 P HA -0.161 nan 4.420 nan 0.000 0.215 261 P C 1.792 179.158 177.300 0.111 0.000 1.157 261 P CA 2.191 65.302 63.100 0.018 0.000 0.874 261 P CB -0.370 31.332 31.700 0.004 0.000 0.790 262 T N -4.130 110.482 114.554 0.096 0.000 2.857 262 T HA -0.006 4.344 4.350 0.000 0.000 0.266 262 T C 2.177 176.999 174.700 0.203 0.000 1.048 262 T CA 1.293 63.472 62.100 0.131 0.000 1.139 262 T CB -1.663 67.248 68.868 0.072 0.000 0.874 262 T HN 0.085 nan 8.240 nan 0.000 0.455 263 G N 0.413 109.307 108.800 0.157 0.000 2.442 263 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 263 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 263 G C 1.232 176.273 174.900 0.234 0.000 1.141 263 G CA 0.503 45.706 45.100 0.172 0.000 0.763 263 G HN 0.430 nan 8.290 nan 0.000 0.554 264 F N 1.658 121.619 119.950 0.018 0.000 2.202 264 F HA -0.001 4.526 4.527 0.000 0.000 0.301 264 F C 2.728 178.502 175.800 -0.043 0.000 1.082 264 F CA 0.995 58.974 58.000 -0.034 0.000 1.313 264 F CB -0.081 38.879 39.000 -0.066 0.000 1.024 264 F HN 0.032 nan 8.300 nan 0.000 0.495 265 R N -1.163 119.335 120.500 -0.003 0.000 2.148 265 R HA -0.132 4.208 4.340 0.000 0.000 0.227 265 R C 0.520 176.636 176.300 -0.307 0.000 1.103 265 R CA 1.162 57.134 56.100 -0.213 0.000 0.983 265 R CB -0.646 29.506 30.300 -0.247 0.000 0.874 265 R HN 0.371 nan 8.270 nan 0.000 0.451 266 H N -0.864 118.152 119.070 -0.091 0.000 2.820 266 H HA 0.188 4.744 4.556 0.000 0.000 0.291 266 H C 0.956 176.222 175.328 -0.103 0.000 1.412 266 H CA 0.521 56.523 56.048 -0.078 0.000 1.176 266 H CB 0.329 30.067 29.762 -0.040 0.000 1.467 266 H HN 0.449 nan 8.280 nan 0.000 0.517 267 G N 0.196 108.929 108.800 -0.110 0.000 2.799 267 G HA2 -0.230 3.730 3.960 0.000 0.000 0.200 267 G HA3 -0.230 3.730 3.960 0.000 0.000 0.200 267 G C -1.093 173.668 174.900 -0.233 0.000 1.206 267 G CA -0.242 44.777 45.100 -0.135 0.000 0.827 267 G HN 0.318 nan 8.290 nan 0.000 0.511 268 P HA 0.051 nan 4.420 nan 0.000 0.222 268 P C 1.477 178.351 177.300 -0.709 0.000 1.147 268 P CA 1.453 64.358 63.100 -0.325 0.000 0.790 268 P CB -0.075 31.569 31.700 -0.095 0.000 0.780 269 K N 0.526 120.262 120.400 -1.107 0.000 2.281 269 K HA -0.141 4.179 4.320 0.000 0.000 0.203 269 K C 1.902 178.165 176.600 -0.562 0.000 1.046 269 K CA 1.620 57.154 56.287 -1.255 0.000 0.938 269 K CB -0.275 31.699 32.500 -0.877 0.000 0.737 269 K HN 0.198 nan 8.250 nan 0.000 0.458 270 S N 1.004 116.465 115.700 -0.398 0.000 2.440 270 S HA -0.170 4.300 4.470 0.000 0.000 0.238 270 S C 1.894 176.360 174.600 -0.223 0.000 1.010 270 S CA 1.183 59.234 58.200 -0.249 0.000 0.972 270 S CB -0.607 62.478 63.200 -0.191 0.000 0.774 270 S HN 0.453 nan 8.310 nan 0.000 0.501 271 L N 0.657 121.709 121.223 -0.285 0.000 2.362 271 L HA 0.305 4.645 4.340 0.000 0.000 0.219 271 L C 0.521 177.283 176.870 -0.180 0.000 1.134 271 L CA 0.314 54.982 54.840 -0.287 0.000 0.807 271 L CB -0.989 40.745 42.059 -0.542 0.000 0.927 271 L HN 0.090 nan 8.230 nan 0.000 0.447 272 V N 3.517 123.356 119.914 -0.125 0.000 2.450 272 V HA 0.196 4.316 4.120 0.000 0.000 0.281 272 V C -0.052 176.017 176.094 -0.043 0.000 1.019 272 V CA 0.087 62.361 62.300 -0.043 0.000 1.062 272 V CB -0.471 31.352 31.823 0.000 0.000 0.979 272 V HN 0.672 nan 8.190 nan 0.000 0.477 273 D N 2.968 123.360 120.400 -0.013 0.000 2.687 273 D HA 0.284 4.924 4.640 0.000 0.000 0.264 273 D C 0.394 176.709 176.300 0.025 0.000 1.091 273 D CA -0.643 53.357 54.000 0.001 0.000 1.123 273 D CB 0.737 41.541 40.800 0.006 0.000 1.407 273 D HN 0.386 nan 8.370 nan 0.000 0.591 274 D N -1.556 118.862 120.400 0.030 0.000 2.352 274 D HA -0.055 4.585 4.640 0.000 0.000 0.232 274 D C 0.136 176.479 176.300 0.070 0.000 1.055 274 D CA 0.388 54.413 54.000 0.041 0.000 0.891 274 D CB -0.240 40.577 40.800 0.028 0.000 0.897 274 D HN 0.583 nan 8.370 nan 0.000 0.529 275 E N -0.640 119.614 120.200 0.090 0.000 2.624 275 E HA 0.131 4.481 4.350 0.000 0.000 0.210 275 E C -0.453 176.267 176.600 0.200 0.000 0.997 275 E CA -0.156 56.329 56.400 0.142 0.000 0.999 275 E CB 0.791 30.568 29.700 0.127 0.000 1.040 275 E HN 0.051 nan 8.360 nan 0.000 0.469 276 T N 1.560 116.199 114.554 0.143 0.000 2.794 276 T HA 0.329 4.679 4.350 0.000 0.000 0.280 276 T C -0.666 174.066 174.700 0.054 0.000 0.987 276 T CA -0.597 61.565 62.100 0.102 0.000 0.993 276 T CB 1.356 70.248 68.868 0.041 0.000 0.939 276 T HN -0.007 nan 8.240 nan 0.000 0.449 277 L N 5.225 126.409 121.223 -0.064 0.000 2.276 277 L HA 0.652 4.992 4.340 0.000 0.000 0.286 277 L C -0.909 175.721 176.870 -0.400 0.000 1.061 277 L CA -0.289 54.363 54.840 -0.312 0.000 0.807 277 L CB 0.851 42.422 42.059 -0.814 0.000 1.177 277 L HN 0.417 nan 8.230 nan 0.000 0.429 278 V N 6.004 125.680 119.914 -0.397 0.000 2.448 278 V HA 0.530 4.650 4.120 0.000 0.000 0.295 278 V C -0.440 175.305 176.094 -0.582 0.000 1.025 278 V CA -0.661 61.368 62.300 -0.453 0.000 0.859 278 V CB 1.771 33.412 31.823 -0.303 0.000 0.988 278 V HN 0.551 nan 8.190 nan 0.000 0.431 279 V N 5.559 125.027 119.914 -0.742 0.000 2.448 279 V HA 0.492 4.612 4.120 0.000 0.000 0.295 279 V C -0.269 175.462 176.094 -0.607 0.000 1.025 279 V CA -0.632 61.226 62.300 -0.736 0.000 0.859 279 V CB 1.976 33.219 31.823 -0.966 0.000 0.988 279 V HN 0.596 nan 8.190 nan 0.000 0.431 280 V N 5.221 124.882 119.914 -0.422 0.000 2.357 280 V HA 0.442 4.562 4.120 0.000 0.000 0.284 280 V C -0.575 175.395 176.094 -0.207 0.000 1.018 280 V CA -0.485 61.607 62.300 -0.347 0.000 0.841 280 V CB 1.264 32.950 31.823 -0.228 0.000 0.991 280 V HN 0.640 nan 8.190 nan 0.000 0.437 281 F N 4.406 124.094 119.950 -0.437 0.000 2.405 281 F HA 0.331 4.858 4.527 0.000 0.000 0.358 281 F C 0.471 175.974 175.800 -0.494 0.000 1.151 281 F CA -0.937 56.523 58.000 -0.900 0.000 1.161 281 F CB 0.532 38.697 39.000 -1.390 0.000 1.245 281 F HN 0.168 nan 8.300 nan 0.000 0.545 282 V N 2.786 122.701 119.914 0.002 0.000 2.508 282 V HA 0.091 4.211 4.120 0.000 0.000 0.281 282 V C 0.759 176.986 176.094 0.222 0.000 1.041 282 V CA -0.478 61.886 62.300 0.106 0.000 1.016 282 V CB 1.161 33.051 31.823 0.113 0.000 0.984 282 V HN 0.781 nan 8.190 nan 0.000 0.478 283 S N 3.508 119.312 115.700 0.173 0.000 2.568 283 S HA 0.030 4.500 4.470 0.000 0.000 0.282 283 S C 1.420 176.155 174.600 0.224 0.000 1.338 283 S CA 0.078 58.409 58.200 0.219 0.000 1.045 283 S CB 0.772 64.093 63.200 0.203 0.000 0.873 283 S HN 1.089 nan 8.310 nan 0.000 0.516 284 S N 2.855 118.691 115.700 0.227 0.000 2.558 284 S HA 0.054 4.524 4.470 0.000 0.000 0.217 284 S C 0.629 175.424 174.600 0.325 0.000 0.975 284 S CA -0.198 58.126 58.200 0.206 0.000 0.912 284 S CB -0.296 62.930 63.200 0.043 0.000 0.776 284 S HN 0.854 nan 8.310 nan 0.000 0.526 285 H N 3.981 123.194 119.070 0.238 0.000 2.767 285 H HA 0.232 4.788 4.556 0.000 0.000 0.316 285 H C -1.767 173.691 175.328 0.217 0.000 1.059 285 H CA -1.482 54.719 56.048 0.255 0.000 1.461 285 H CB 1.665 31.575 29.762 0.245 0.000 1.475 285 H HN 0.101 nan 8.280 nan 0.000 0.531 286 P HA -0.183 nan 4.420 nan 0.000 0.220 286 P C 1.227 178.691 177.300 0.275 0.000 1.148 286 P CA 1.038 64.214 63.100 0.127 0.000 0.803 286 P CB 0.077 31.781 31.700 0.006 0.000 0.782 287 Y N 1.543 122.085 120.300 0.403 0.000 2.153 287 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 287 Y C 2.404 178.523 175.900 0.366 0.000 1.119 287 Y CA 2.257 60.577 58.100 0.366 0.000 1.116 287 Y CB -1.113 37.583 38.460 0.393 0.000 1.004 287 Y HN -0.152 nan 8.280 nan 0.000 0.501 288 T N 2.173 116.952 114.554 0.376 0.000 2.665 288 T HA -0.255 4.095 4.350 0.000 0.000 0.268 288 T C 1.840 176.646 174.700 0.178 0.000 1.035 288 T CA 2.079 64.303 62.100 0.207 0.000 1.151 288 T CB -0.447 68.534 68.868 0.188 0.000 0.862 288 T HN 0.524 nan 8.240 nan 0.000 0.438 289 R N 1.597 122.203 120.500 0.177 0.000 2.193 289 R HA -0.070 4.270 4.340 0.000 0.000 0.229 289 R C 2.102 178.422 176.300 0.034 0.000 1.110 289 R CA 1.238 57.406 56.100 0.114 0.000 0.988 289 R CB -0.523 29.852 30.300 0.124 0.000 0.871 289 R HN 0.461 nan 8.270 nan 0.000 0.458 290 Q N 0.309 120.085 119.800 -0.041 0.000 2.096 290 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 290 Q C 1.494 177.352 176.000 -0.237 0.000 0.982 290 Q CA 1.977 57.667 55.803 -0.187 0.000 0.850 290 Q CB -0.306 28.225 28.738 -0.345 0.000 0.901 290 Q HN 0.494 nan 8.270 nan 0.000 0.422 291 Y N 1.020 121.245 120.300 -0.126 0.000 2.220 291 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 291 Y C 2.018 177.887 175.900 -0.052 0.000 1.129 291 Y CA 1.014 59.060 58.100 -0.091 0.000 1.161 291 Y CB -0.063 38.336 38.460 -0.102 0.000 0.997 291 Y HN 0.104 nan 8.280 nan 0.000 0.522 292 D N 0.164 120.629 120.400 0.107 0.000 2.123 292 D HA -0.172 4.468 4.640 0.000 0.000 0.196 292 D C 2.166 178.468 176.300 0.004 0.000 0.992 292 D CA 1.327 55.353 54.000 0.043 0.000 0.833 292 D CB -0.468 40.355 40.800 0.039 0.000 0.954 292 D HN 0.304 nan 8.370 nan 0.000 0.455 293 L N 0.693 121.910 121.223 -0.010 0.000 2.156 293 L HA -0.121 4.219 4.340 0.000 0.000 0.208 293 L C 1.902 178.746 176.870 -0.042 0.000 1.095 293 L CA 0.810 55.631 54.840 -0.031 0.000 0.770 293 L CB -0.244 41.793 42.059 -0.037 0.000 0.914 293 L HN -0.099 nan 8.230 nan 0.000 0.439 294 D N 0.280 120.648 120.400 -0.053 0.000 2.117 294 D HA -0.197 4.443 4.640 0.000 0.000 0.197 294 D C 2.100 178.387 176.300 -0.022 0.000 0.987 294 D CA 1.138 55.108 54.000 -0.051 0.000 0.829 294 D CB -0.107 40.648 40.800 -0.074 0.000 0.961 294 D HN 0.173 nan 8.370 nan 0.000 0.460 295 L N 0.335 121.559 121.223 0.001 0.000 2.056 295 L HA -0.111 4.230 4.340 0.000 0.000 0.207 295 L C 2.140 179.005 176.870 -0.008 0.000 1.078 295 L CA 1.071 55.919 54.840 0.014 0.000 0.749 295 L CB -0.407 41.676 42.059 0.040 0.000 0.901 295 L HN -0.022 nan 8.230 nan 0.000 0.433 296 L N 0.158 121.364 121.223 -0.029 0.000 2.013 296 L HA -0.191 4.149 4.340 0.000 0.000 0.212 296 L C 2.572 179.418 176.870 -0.040 0.000 1.073 296 L CA 2.193 57.005 54.840 -0.046 0.000 0.753 296 L CB -1.199 40.828 42.059 -0.053 0.000 0.890 296 L HN 0.327 nan 8.230 nan 0.000 0.432 297 A N -0.907 121.891 122.820 -0.037 0.000 1.908 297 A HA -0.308 4.012 4.320 0.000 0.000 0.218 297 A C 2.339 179.904 177.584 -0.031 0.000 1.181 297 A CA 1.990 54.005 52.037 -0.037 0.000 0.627 297 A CB -0.792 18.184 19.000 -0.039 0.000 0.818 297 A HN 0.658 nan 8.150 nan 0.000 0.445 298 E N -0.133 120.052 120.200 -0.026 0.000 2.051 298 E HA -0.155 4.195 4.350 0.000 0.000 0.192 298 E C 1.939 178.528 176.600 -0.019 0.000 0.991 298 E CA 1.126 57.512 56.400 -0.023 0.000 0.799 298 E CB -0.227 29.462 29.700 -0.019 0.000 0.748 298 E HN 0.630 nan 8.360 nan 0.000 0.449 299 L N 0.279 121.495 121.223 -0.012 0.000 2.083 299 L HA -0.141 4.199 4.340 0.000 0.000 0.209 299 L C 2.836 179.692 176.870 -0.024 0.000 1.083 299 L CA 1.019 55.853 54.840 -0.010 0.000 0.752 299 L CB -0.423 41.630 42.059 -0.010 0.000 0.899 299 L HN 0.132 nan 8.230 nan 0.000 0.433 300 R N -0.382 120.100 120.500 -0.030 0.000 2.073 300 R HA -0.110 4.230 4.340 0.000 0.000 0.229 300 R C 2.422 178.707 176.300 -0.024 0.000 1.120 300 R CA 0.877 56.959 56.100 -0.029 0.000 0.967 300 R CB -0.271 30.009 30.300 -0.033 0.000 0.862 300 R HN 0.291 nan 8.270 nan 0.000 0.436 301 R N 0.929 121.414 120.500 -0.025 0.000 2.081 301 R HA -0.136 4.204 4.340 0.000 0.000 0.235 301 R C 1.387 177.674 176.300 -0.023 0.000 1.131 301 R CA 1.740 57.826 56.100 -0.024 0.000 0.960 301 R CB -0.120 30.164 30.300 -0.026 0.000 0.856 301 R HN 0.144 nan 8.270 nan 0.000 0.436 302 D N 0.459 120.844 120.400 -0.025 0.000 2.133 302 D HA -0.206 4.434 4.640 0.000 0.000 0.195 302 D C 0.711 176.999 176.300 -0.021 0.000 0.997 302 D CA 1.127 55.111 54.000 -0.026 0.000 0.840 302 D CB -0.527 40.256 40.800 -0.029 0.000 0.947 302 D HN 0.215 nan 8.370 nan 0.000 0.452 303 N N 0.046 118.735 118.700 -0.018 0.000 2.721 303 N HA -0.242 4.498 4.740 0.000 0.000 0.249 303 N C 0.758 176.262 175.510 -0.009 0.000 1.072 303 N CA 1.047 54.090 53.050 -0.012 0.000 0.710 303 N CB -0.920 37.561 38.487 -0.011 0.000 0.993 303 N HN 0.566 nan 8.380 nan 0.000 0.547 304 Q N -1.454 118.340 119.800 -0.011 0.000 2.402 304 Q HA 0.328 4.668 4.340 0.000 0.000 0.231 304 Q C 0.933 176.933 176.000 0.001 0.000 0.888 304 Q CA 0.471 56.269 55.803 -0.009 0.000 0.938 304 Q CB 0.189 28.916 28.738 -0.020 0.000 1.086 304 Q HN 0.397 nan 8.270 nan 0.000 0.543 308 V N 5.758 125.610 119.914 -0.103 0.000 2.407 308 V HA 0.525 4.645 4.120 0.000 0.000 0.291 308 V C -0.137 175.848 176.094 -0.181 0.000 1.018 308 V CA -0.547 61.655 62.300 -0.164 0.000 0.842 308 V CB 1.600 33.355 31.823 -0.112 0.000 0.996 308 V HN 0.543 nan 8.190 nan 0.000 0.426 309 I N 4.127 124.520 120.570 -0.295 0.000 2.389 309 I HA 0.701 4.871 4.170 0.000 0.000 0.288 309 I C 0.377 176.348 176.117 -0.242 0.000 0.999 309 I CA -0.569 60.559 61.300 -0.287 0.000 1.129 309 I CB 1.894 39.589 38.000 -0.509 0.000 1.288 309 I HN 0.656 nan 8.210 nan 0.000 0.444 310 A N 7.976 130.730 122.820 -0.109 0.000 2.290 310 A HA 0.769 5.089 4.320 0.000 0.000 0.310 310 A C -0.461 177.125 177.584 0.004 0.000 1.202 310 A CA -0.411 51.592 52.037 -0.055 0.000 0.837 310 A CB 0.397 19.386 19.000 -0.019 0.000 1.139 310 A HN 0.693 nan 8.150 nan 0.000 0.509 311 I N 2.120 122.723 120.570 0.056 0.000 2.362 311 I HA 0.609 4.779 4.170 0.000 0.000 0.289 311 I C 0.341 176.622 176.117 0.274 0.000 0.994 311 I CA -0.069 61.317 61.300 0.144 0.000 1.158 311 I CB 1.642 39.781 38.000 0.232 0.000 1.315 311 I HN 0.726 nan 8.210 nan 0.000 0.451 312 A N 4.069 126.995 122.820 0.178 0.000 2.572 312 A HA 0.793 5.113 4.320 0.000 0.000 0.295 312 A C 0.320 177.944 177.584 0.066 0.000 1.072 312 A CA -0.148 51.983 52.037 0.157 0.000 0.691 312 A CB 1.500 20.563 19.000 0.104 0.000 1.291 312 A HN 0.767 nan 8.150 nan 0.000 0.404 313 A N 0.319 123.156 122.820 0.028 0.000 1.929 313 A HA 0.200 4.520 4.320 0.000 0.000 0.216 313 A C 0.651 178.230 177.584 -0.008 0.000 1.176 313 A CA 1.319 53.332 52.037 -0.040 0.000 0.628 313 A CB -0.201 18.750 19.000 -0.081 0.000 0.816 313 A HN 0.764 nan 8.150 nan 0.000 0.444 314 E N -0.128 120.084 120.200 0.020 0.000 2.187 314 E HA 0.443 4.793 4.350 0.000 0.000 0.268 314 E C -0.865 175.742 176.600 0.012 0.000 0.896 314 E CA -0.490 55.920 56.400 0.017 0.000 0.766 314 E CB 1.740 31.455 29.700 0.024 0.000 1.142 314 E HN 0.185 nan 8.360 nan 0.000 0.408 315 S N 1.524 117.224 115.700 0.000 0.000 2.608 315 S HA 0.445 4.915 4.470 0.000 0.000 0.261 315 S C -0.255 174.316 174.600 -0.048 0.000 1.314 315 S CA -0.124 58.053 58.200 -0.039 0.000 0.992 315 S CB 0.523 63.696 63.200 -0.044 0.000 0.935 315 S HN 0.594 nan 8.310 nan 0.000 0.564 316 S N 1.164 116.813 115.700 -0.084 0.000 2.636 316 S HA 0.372 4.842 4.470 0.000 0.000 0.268 316 S C -0.035 174.510 174.600 -0.093 0.000 1.159 316 S CA -0.768 57.392 58.200 -0.067 0.000 0.815 316 S CB 0.474 63.645 63.200 -0.048 0.000 1.130 316 S HN 0.546 nan 8.310 nan 0.000 0.471 317 D N 0.802 121.159 120.400 -0.070 0.000 2.104 317 D HA -0.037 4.603 4.640 0.000 0.000 0.194 317 D C 1.818 178.067 176.300 -0.085 0.000 0.994 317 D CA 1.591 55.547 54.000 -0.072 0.000 0.830 317 D CB -0.313 40.457 40.800 -0.050 0.000 0.959 317 D HN 0.545 nan 8.370 nan 0.000 0.452 318 I N 0.550 121.075 120.570 -0.075 0.000 2.179 318 I HA -0.235 3.935 4.170 0.000 0.000 0.242 318 I C 2.513 178.570 176.117 -0.099 0.000 1.088 318 I CA 0.650 61.906 61.300 -0.073 0.000 1.357 318 I CB -0.172 37.792 38.000 -0.059 0.000 1.051 318 I HN -0.117 nan 8.210 nan 0.000 0.409 319 V N 0.943 120.784 119.914 -0.122 0.000 2.358 319 V HA -0.255 3.865 4.120 0.000 0.000 0.246 319 V C 2.555 178.438 176.094 -0.353 0.000 1.047 319 V CA 1.983 64.182 62.300 -0.168 0.000 1.035 319 V CB -0.853 30.887 31.823 -0.138 0.000 0.658 319 V HN 0.507 nan 8.190 nan 0.000 0.452 320 A N -0.259 122.317 122.820 -0.407 0.000 2.168 320 A HA 0.197 4.517 4.320 0.000 0.000 0.215 320 A C 2.074 179.543 177.584 -0.191 0.000 1.152 320 A CA 1.094 52.827 52.037 -0.507 0.000 0.716 320 A CB -0.426 18.390 19.000 -0.306 0.000 0.794 320 A HN 0.549 nan 8.150 nan 0.000 0.465 321 A N -0.784 121.965 122.820 -0.118 0.000 2.265 321 A HA 0.495 4.815 4.320 0.000 0.000 0.213 321 A C 1.004 178.579 177.584 -0.016 0.000 1.255 321 A CA 0.919 52.926 52.037 -0.050 0.000 0.862 321 A CB -0.885 18.086 19.000 -0.048 0.000 0.852 321 A HN 1.264 nan 8.150 nan 0.000 0.484 322 G N -1.597 107.212 108.800 0.015 0.000 2.428 322 G HA2 0.450 4.410 3.960 0.000 0.000 0.304 322 G HA3 0.450 4.410 3.960 0.000 0.000 0.304 322 G C -3.525 171.463 174.900 0.147 0.000 1.303 322 G CA -0.864 44.268 45.100 0.052 0.000 0.825 322 G HN -0.102 nan 8.290 nan 0.000 0.484 323 P HA 0.214 nan 4.420 nan 0.000 0.262 323 P C -0.662 176.697 177.300 0.098 0.000 1.182 323 P CA 0.638 63.771 63.100 0.056 0.000 0.761 323 P CB 0.200 31.891 31.700 -0.015 0.000 0.795 324 H N 1.426 120.465 119.070 -0.051 0.000 3.037 324 H HA 0.527 5.083 4.556 0.000 0.000 0.336 324 H C -1.658 173.644 175.328 -0.044 0.000 1.323 324 H CA -0.965 55.048 56.048 -0.059 0.000 1.159 324 H CB 0.589 30.326 29.762 -0.042 0.000 1.882 324 H HN 0.176 nan 8.280 nan 0.000 0.535 325 I N 2.727 123.276 120.570 -0.034 0.000 2.447 325 I HA 0.213 4.383 4.170 0.000 0.000 0.287 325 I C -0.463 175.662 176.117 0.014 0.000 1.023 325 I CA -0.897 60.349 61.300 -0.091 0.000 1.083 325 I CB 1.856 39.722 38.000 -0.223 0.000 1.245 325 I HN 0.334 nan 8.210 nan 0.000 0.434 326 I N 6.615 127.218 120.570 0.055 0.000 2.331 326 I HA 0.319 4.489 4.170 0.000 0.000 0.292 326 I C 0.380 176.519 176.117 0.037 0.000 0.998 326 I CA -0.534 60.806 61.300 0.067 0.000 1.267 326 I CB 1.051 39.103 38.000 0.088 0.000 1.386 326 I HN 0.404 nan 8.210 nan 0.000 0.476 327 L N 7.407 128.636 121.223 0.011 0.000 2.483 327 L HA 0.145 4.485 4.340 0.000 0.000 0.275 327 L C -1.831 175.021 176.870 -0.030 0.000 1.220 327 L CA -1.406 53.432 54.840 -0.003 0.000 0.833 327 L CB -0.351 41.639 42.059 -0.115 0.000 1.102 327 L HN 0.336 nan 8.230 nan 0.000 0.490 328 P HA 0.046 nan 4.420 nan 0.000 0.266 328 P C -2.437 174.808 177.300 -0.092 0.000 1.193 328 P CA -0.694 62.382 63.100 -0.040 0.000 0.770 328 P CB -0.222 31.459 31.700 -0.032 0.000 0.836 329 P HA 0.108 nan 4.420 nan 0.000 0.268 329 P C -0.334 176.905 177.300 -0.101 0.000 1.205 329 P CA 0.470 63.525 63.100 -0.074 0.000 0.771 329 P CB 0.433 32.112 31.700 -0.033 0.000 0.858 330 S N 1.212 116.832 115.700 -0.134 0.000 2.661 330 S HA 0.582 5.052 4.470 0.000 0.000 0.268 330 S C -0.484 174.088 174.600 -0.047 0.000 1.162 330 S CA -1.231 56.901 58.200 -0.112 0.000 0.817 330 S CB 1.037 64.062 63.200 -0.292 0.000 1.141 330 S HN 0.521 nan 8.310 nan 0.000 0.477 331 R N 0.635 121.178 120.500 0.072 0.000 2.863 331 R HA 0.256 4.596 4.340 0.000 0.000 0.273 331 R C 0.371 176.781 176.300 0.183 0.000 1.057 331 R CA -0.461 55.726 56.100 0.144 0.000 1.191 331 R CB -0.123 30.293 30.300 0.193 0.000 1.104 331 R HN 0.804 nan 8.270 nan 0.000 0.519 332 H N 0.664 119.812 119.070 0.131 0.000 2.964 332 H HA 0.021 4.577 4.556 0.000 0.000 0.328 332 H C -1.020 174.513 175.328 0.341 0.000 1.030 332 H CA 0.259 56.395 56.048 0.146 0.000 1.445 332 H CB 0.309 30.128 29.762 0.095 0.000 1.449 332 H HN 0.321 nan 8.280 nan 0.000 0.581 333 F N 4.974 124.576 119.950 -0.578 0.000 2.450 333 F HA 0.249 4.776 4.527 0.000 0.000 0.332 333 F C 0.790 176.244 175.800 -0.575 0.000 1.093 333 F CA -1.357 56.385 58.000 -0.429 0.000 1.003 333 F CB 0.955 39.773 39.000 -0.303 0.000 1.151 333 F HN 0.462 nan 8.300 nan 0.000 0.474 334 I N -0.809 119.681 120.570 -0.133 0.000 3.021 334 I HA 0.347 4.517 4.170 0.000 0.000 0.303 334 I C 0.728 176.800 176.117 -0.075 0.000 1.044 334 I CA -0.548 60.716 61.300 -0.060 0.000 1.266 334 I CB 0.648 38.618 38.000 -0.050 0.000 1.447 334 I HN 0.367 nan 8.210 nan 0.000 0.593 335 D N 1.343 121.727 120.400 -0.026 0.000 2.178 335 D HA -0.125 4.515 4.640 0.000 0.000 0.202 335 D C 2.192 178.451 176.300 -0.070 0.000 0.974 335 D CA 1.665 55.676 54.000 0.020 0.000 0.841 335 D CB -0.094 40.762 40.800 0.094 0.000 0.953 335 D HN 0.619 nan 8.370 nan 0.000 0.478 336 V N -0.940 118.813 119.914 -0.268 0.000 2.626 336 V HA -0.151 3.969 4.120 0.000 0.000 0.252 336 V C 1.856 177.901 176.094 -0.082 0.000 1.067 336 V CA 1.343 63.476 62.300 -0.278 0.000 1.081 336 V CB -0.651 30.833 31.823 -0.565 0.000 0.686 336 V HN 0.044 nan 8.190 nan 0.000 0.468 337 E N 0.247 120.370 120.200 -0.128 0.000 2.046 337 E HA -0.187 4.163 4.350 0.000 0.000 0.190 337 E C 2.418 179.090 176.600 0.120 0.000 0.982 337 E CA 1.399 57.756 56.400 -0.072 0.000 0.800 337 E CB -0.265 29.143 29.700 -0.487 0.000 0.756 337 E HN 0.671 nan 8.360 nan 0.000 0.449 338 Q N 0.303 120.156 119.800 0.089 0.000 2.197 338 Q HA -0.204 4.136 4.340 0.000 0.000 0.207 338 Q C 2.295 178.198 176.000 -0.162 0.000 0.984 338 Q CA 1.190 56.953 55.803 -0.067 0.000 0.869 338 Q CB -0.242 28.459 28.738 -0.061 0.000 0.906 338 Q HN 0.240 nan 8.270 nan 0.000 0.426 339 A N 0.626 123.444 122.820 -0.003 0.000 1.917 339 A HA -0.217 4.104 4.320 0.000 0.000 0.219 339 A C 1.767 179.226 177.584 -0.207 0.000 1.182 339 A CA 1.493 53.486 52.037 -0.074 0.000 0.633 339 A CB -0.912 17.939 19.000 -0.249 0.000 0.819 339 A HN 0.328 nan 8.150 nan 0.000 0.448 340 F N -0.101 119.761 119.950 -0.147 0.000 2.102 340 F HA -0.254 4.273 4.527 0.000 0.000 0.298 340 F C 2.777 178.543 175.800 -0.056 0.000 1.105 340 F CA 1.414 59.333 58.000 -0.136 0.000 1.239 340 F CB -1.018 37.788 39.000 -0.322 0.000 0.991 340 F HN 0.272 nan 8.300 nan 0.000 0.474 341 C N -0.266 119.052 119.300 0.030 0.000 2.413 341 C HA -0.198 4.262 4.460 0.000 0.000 0.276 341 C C 2.653 177.576 174.990 -0.112 0.000 1.236 341 C CA 0.410 59.364 59.018 -0.106 0.000 1.735 341 C CB -1.483 26.085 27.740 -0.287 0.000 2.031 341 C HN 0.343 nan 8.230 nan 0.000 0.474 342 F N 1.190 121.068 119.950 -0.120 0.000 2.134 342 F HA 0.020 4.547 4.527 0.000 0.000 0.299 342 F C 1.592 177.251 175.800 -0.235 0.000 1.097 342 F CA 0.586 58.361 58.000 -0.375 0.000 1.264 342 F CB -1.301 36.943 39.000 -1.260 0.000 1.001 342 F HN 0.130 nan 8.300 nan 0.000 0.479 346 A N 0.805 123.797 122.820 0.287 0.000 1.902 346 A HA -0.230 4.090 4.320 0.000 0.000 0.217 346 A C 1.816 179.498 177.584 0.164 0.000 1.181 346 A CA 2.362 54.566 52.037 0.278 0.000 0.623 346 A CB -0.600 18.459 19.000 0.098 0.000 0.818 346 A HN 0.623 nan 8.150 nan 0.000 0.443 347 Q N -0.716 119.116 119.800 0.054 0.000 2.046 347 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 347 Q C 2.399 178.372 176.000 -0.046 0.000 0.975 347 Q CA 2.164 57.974 55.803 0.011 0.000 0.836 347 Q CB -0.469 28.263 28.738 -0.010 0.000 0.896 347 Q HN 0.890 nan 8.270 nan 0.000 0.428 348 T N -1.138 113.320 114.554 -0.160 0.000 2.857 348 T HA -0.148 4.202 4.350 0.000 0.000 0.266 348 T C 1.614 176.203 174.700 -0.185 0.000 1.048 348 T CA 0.790 62.681 62.100 -0.348 0.000 1.139 348 T CB -0.502 67.904 68.868 -0.770 0.000 0.874 348 T HN 0.218 nan 8.240 nan 0.000 0.455 349 F N 3.130 122.919 119.950 -0.269 0.000 2.065 349 F HA 0.037 4.564 4.527 0.000 0.000 0.298 349 F C 2.676 178.467 175.800 -0.015 0.000 1.112 349 F CA 1.088 58.956 58.000 -0.219 0.000 1.212 349 F CB -1.080 37.722 39.000 -0.329 0.000 0.975 349 F HN 0.275 nan 8.300 nan 0.000 0.476 350 A N 0.582 123.372 122.820 -0.050 0.000 1.908 350 A HA -0.059 4.261 4.320 0.000 0.000 0.218 350 A C 1.376 178.918 177.584 -0.069 0.000 1.181 350 A CA 1.145 53.129 52.037 -0.088 0.000 0.627 350 A CB -1.262 17.782 19.000 0.074 0.000 0.818 350 A HN 0.426 nan 8.150 nan 0.000 0.445 354 S N 1.042 116.772 115.700 0.050 0.000 2.348 354 S HA -0.003 4.467 4.470 0.000 0.000 0.221 354 S C 1.961 176.600 174.600 0.066 0.000 1.033 354 S CA 1.335 59.571 58.200 0.060 0.000 1.010 354 S CB -0.189 63.044 63.200 0.055 0.000 0.891 354 S HN 0.305 nan 8.310 nan 0.000 0.442 355 L N 0.371 121.642 121.223 0.080 0.000 2.056 355 L HA -0.019 4.321 4.340 0.000 0.000 0.207 355 L C 1.788 178.681 176.870 0.038 0.000 1.078 355 L CA 1.116 55.992 54.840 0.059 0.000 0.749 355 L CB -0.775 41.330 42.059 0.077 0.000 0.901 355 L HN 0.472 nan 8.230 nan 0.000 0.433 359 N N 1.446 120.141 118.700 -0.007 0.000 2.408 359 N HA 0.501 5.241 4.740 0.000 0.000 0.260 359 N C 0.290 175.803 175.510 0.004 0.000 1.242 359 N CA 0.458 53.508 53.050 -0.000 0.000 0.959 359 N CB 1.164 39.658 38.487 0.012 0.000 1.201 359 N HN 0.102 nan 8.380 nan 0.000 0.511 360 T N -0.268 114.288 114.554 0.003 0.000 2.929 360 T HA 0.361 4.711 4.350 0.000 0.000 0.331 360 T C -1.963 172.756 174.700 0.032 0.000 1.120 360 T CA -1.574 60.533 62.100 0.012 0.000 0.973 360 T CB 1.387 70.258 68.868 0.005 0.000 1.036 360 T HN 0.360 nan 8.240 nan 0.000 0.502 361 P HA -0.056 nan 4.420 nan 0.000 0.220 361 P C 0.793 178.173 177.300 0.132 0.000 1.148 361 P CA 0.911 64.064 63.100 0.088 0.000 0.803 361 P CB 0.251 32.006 31.700 0.091 0.000 0.782 362 D N -0.296 120.187 120.400 0.137 0.000 2.219 362 D HA -0.044 4.596 4.640 0.000 0.000 0.205 362 D C 0.819 177.228 176.300 0.182 0.000 0.970 362 D CA 1.423 55.546 54.000 0.204 0.000 0.851 362 D CB -0.332 40.624 40.800 0.261 0.000 0.943 362 D HN 0.300 nan 8.370 nan 0.000 0.488 363 T N -1.304 113.299 114.554 0.081 0.000 3.428 363 T HA 0.361 4.711 4.350 0.000 0.000 0.301 363 T C -2.935 171.702 174.700 -0.105 0.000 1.323 363 T CA -1.464 60.621 62.100 -0.025 0.000 1.647 363 T CB 2.245 71.115 68.868 0.004 0.000 0.871 363 T HN -0.178 nan 8.240 nan 0.000 0.627 377 V N 0.886 120.817 119.914 0.028 0.000 2.740 377 V HA 0.492 4.612 4.120 0.000 0.000 0.303 377 V C 0.059 176.151 176.094 -0.005 0.000 1.054 377 V CA -0.104 62.211 62.300 0.025 0.000 1.106 377 V CB 0.446 32.285 31.823 0.026 0.000 0.957 377 V HN 0.448 nan 8.190 nan 0.000 0.486 378 I N 7.111 127.666 120.570 -0.025 0.000 2.377 378 I HA 0.397 4.567 4.170 0.000 0.000 0.293 378 I C -0.313 175.660 176.117 -0.241 0.000 0.987 378 I CA -0.625 60.591 61.300 -0.140 0.000 1.185 378 I CB 1.601 39.492 38.000 -0.182 0.000 1.341 378 I HN 0.357 nan 8.210 nan 0.000 0.455 379 I N 5.669 126.103 120.570 -0.227 0.000 2.365 379 I HA 0.256 4.426 4.170 0.000 0.000 0.291 379 I C -0.079 175.866 176.117 -0.286 0.000 1.004 379 I CA -0.344 60.862 61.300 -0.156 0.000 1.311 379 I CB 0.474 38.447 38.000 -0.044 0.000 1.401 379 I HN 0.538 nan 8.210 nan 0.000 0.491 380 H N 5.460 124.576 119.070 0.077 0.000 2.492 380 H HA 0.481 5.037 4.556 0.000 0.000 0.345 380 H C -1.979 173.418 175.328 0.116 0.000 1.136 380 H CA -1.411 54.685 56.048 0.081 0.000 1.202 380 H CB 1.036 30.843 29.762 0.075 0.000 1.524 380 H HN 0.416 nan 8.280 nan 0.000 0.506 381 P HA -0.099 nan 4.420 nan 0.000 0.279 381 P C 0.474 177.930 177.300 0.260 0.000 1.239 381 P CA -0.537 62.686 63.100 0.204 0.000 0.789 381 P CB 1.356 33.136 31.700 0.134 0.000 0.933 382 W N 2.387 123.755 121.300 0.114 0.000 2.358 382 W HA -0.123 4.537 4.660 0.000 0.000 0.303 382 W C 0.438 177.002 176.519 0.076 0.000 1.208 382 W CA 0.730 58.150 57.345 0.124 0.000 1.274 382 W CB 0.085 29.657 29.460 0.187 0.000 1.138 382 W HN 0.393 nan 8.180 nan 0.000 0.515 383 Q N 1.789 121.662 119.800 0.120 0.000 2.348 383 Q HA 0.355 4.696 4.340 0.000 0.000 0.251 383 Q C -0.012 175.968 176.000 -0.033 0.000 1.113 383 Q CA 0.218 56.008 55.803 -0.021 0.000 0.902 383 Q CB 0.729 29.496 28.738 0.047 0.000 1.333 383 Q HN 0.164 nan 8.270 nan 0.000 0.457 384 A N 0.000 122.758 122.820 -0.103 0.000 2.254 384 A HA 0.000 4.320 4.320 0.000 0.000 0.244 384 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 384 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486