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 3a04_1_A DATA FIRST_RESID 6 DATA SEQUENCE LDPWGAVEIK DYDRLLRTFG IRPFSEVLPL LRKAGMEPSF LMRRGIIFGH DATA SEQUENCE RDFDKILEAK ARGERVAVLT GFMPSGKFHF GHKLTVDQLI YLQKNGFKVF DATA SEQUENCE VAIADAEAFA VRRIGREEAV RIAVEEYIAN MIALGLDPKD TEFYFQTNRG DATA SEQUENCE TPYFRLIQLF SGKVTAAEME AIYGELTPAK MMASLTQAAD ILHVQLDEYG DATA SEQUENCE GYRHVVVPVG ADQDPHLRLT RDLADRMAGV VELERPASTY HKLQPGLDGR DATA SEQUENCE KMSSSRPDST IFLTDPPEVA RNKLFRALTG GRATAEEQRR LGGVPEVCSV DATA SEQUENCE YHMDLYHLMP DDGEVKHIYT SCRLGKILCG ECKQIAWEKL ERFLAEHQSR DATA SEQUENCE LEKAKTIAWK LVEPPRF 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.867 176.870 -0.005 0.000 1.165 6 L CA 0.000 54.890 54.840 0.083 0.000 0.813 6 L CB 0.000 42.069 42.059 0.016 0.000 0.961 7 D N 1.239 121.639 120.400 -0.000 0.000 2.514 7 D HA 0.547 5.191 4.640 0.005 0.000 0.267 7 D C -1.237 174.700 176.300 -0.605 0.000 1.165 7 D CA -1.796 52.090 54.000 -0.191 0.000 0.958 7 D CB 1.762 42.543 40.800 -0.032 0.000 0.992 7 D HN 0.364 nan 8.370 nan 0.000 0.506 8 P HA -0.021 nan 4.420 nan 0.000 0.217 8 P C 1.330 178.544 177.300 -0.143 0.000 1.151 8 P CA 0.816 63.273 63.100 -1.073 0.000 0.828 8 P CB 0.067 31.232 31.700 -0.892 0.000 0.788 9 W N -0.297 120.883 121.300 -0.201 0.000 2.467 9 W HA 0.185 4.848 4.660 0.004 0.000 0.275 9 W C 0.845 177.343 176.519 -0.036 0.000 1.239 9 W CA 0.128 57.423 57.345 -0.084 0.000 1.266 9 W CB -0.401 29.026 29.460 -0.055 0.000 1.112 9 W HN -0.011 nan 8.180 nan 0.000 0.576 10 G N 0.900 109.805 108.800 0.174 0.000 2.417 10 G HA2 -0.185 3.778 3.960 0.005 0.000 0.291 10 G HA3 -0.185 3.778 3.960 0.005 0.000 0.291 10 G C 0.630 175.607 174.900 0.128 0.000 1.094 10 G CA -0.015 45.167 45.100 0.137 0.000 1.146 10 G HN 0.372 nan 8.290 nan 0.000 0.519 11 A N -0.253 122.633 122.820 0.109 0.000 1.898 11 A HA 0.182 4.505 4.320 0.005 0.000 0.216 11 A C 2.505 180.119 177.584 0.050 0.000 1.181 11 A CA 2.307 54.395 52.037 0.085 0.000 0.620 11 A CB -0.217 18.832 19.000 0.081 0.000 0.819 11 A HN 1.511 nan 8.150 nan 0.000 0.442 12 V N 0.379 120.323 119.914 0.050 0.000 2.913 12 V HA -0.184 3.939 4.120 0.005 0.000 0.260 12 V C 1.984 178.107 176.094 0.048 0.000 1.098 12 V CA 2.178 64.502 62.300 0.040 0.000 1.121 12 V CB -0.650 31.197 31.823 0.040 0.000 0.714 12 V HN 0.691 nan 8.190 nan 0.000 0.487 13 E N -0.408 119.833 120.200 0.068 0.000 2.371 13 E HA -0.005 4.348 4.350 0.005 0.000 0.194 13 E C 1.737 178.401 176.600 0.106 0.000 1.012 13 E CA 1.020 57.480 56.400 0.100 0.000 0.860 13 E CB 0.087 29.864 29.700 0.127 0.000 0.811 13 E HN 0.696 nan 8.360 nan 0.000 0.502 14 I N -0.445 120.105 120.570 -0.032 0.000 3.790 14 I HA 0.002 4.176 4.170 0.005 0.000 0.305 14 I C 1.727 177.619 176.117 -0.376 0.000 1.253 14 I CA 0.072 61.184 61.300 -0.315 0.000 1.355 14 I CB 0.100 37.935 38.000 -0.274 0.000 1.137 14 I HN -0.165 nan 8.210 nan 0.000 0.435 15 K N 1.672 121.982 120.400 -0.149 0.000 2.280 15 K HA -0.198 4.126 4.320 0.005 0.000 0.202 15 K C 1.548 178.098 176.600 -0.083 0.000 1.047 15 K CA 1.890 58.117 56.287 -0.100 0.000 0.942 15 K CB -0.251 32.229 32.500 -0.032 0.000 0.739 15 K HN 0.531 nan 8.250 nan 0.000 0.457 16 D N -0.290 120.085 120.400 -0.041 0.000 2.123 16 D HA -0.216 4.427 4.640 0.005 0.000 0.200 16 D C 1.640 177.997 176.300 0.095 0.000 0.976 16 D CA 0.985 55.016 54.000 0.051 0.000 0.831 16 D CB -0.099 40.767 40.800 0.110 0.000 0.974 16 D HN 0.461 nan 8.370 nan 0.000 0.469 17 Y N -2.146 118.125 120.300 -0.047 0.000 2.445 17 Y HA 0.430 4.983 4.550 0.005 0.000 0.247 17 Y C 0.945 176.834 175.900 -0.018 0.000 1.129 17 Y CA -0.539 57.539 58.100 -0.036 0.000 1.251 17 Y CB -0.337 38.091 38.460 -0.053 0.000 1.176 17 Y HN -0.224 nan 8.280 nan 0.000 0.522 18 D N 1.145 121.315 120.400 -0.384 0.000 2.263 18 D HA -0.096 4.547 4.640 0.005 0.000 0.208 18 D C 1.905 178.163 176.300 -0.069 0.000 0.971 18 D CA 0.863 54.736 54.000 -0.212 0.000 0.867 18 D CB 0.049 40.737 40.800 -0.188 0.000 0.929 18 D HN 0.343 nan 8.370 nan 0.000 0.492 19 R N -0.184 120.287 120.500 -0.049 0.000 2.070 19 R HA -0.084 4.259 4.340 0.005 0.000 0.233 19 R C 2.389 178.682 176.300 -0.013 0.000 1.137 19 R CA 0.700 56.786 56.100 -0.024 0.000 0.945 19 R CB -0.636 29.656 30.300 -0.013 0.000 0.845 19 R HN 0.247 nan 8.270 nan 0.000 0.430 20 L N 1.194 122.435 121.223 0.029 0.000 2.046 20 L HA -0.143 4.201 4.340 0.005 0.000 0.208 20 L C 2.135 179.038 176.870 0.055 0.000 1.077 20 L CA 1.250 56.115 54.840 0.041 0.000 0.747 20 L CB -0.143 41.979 42.059 0.105 0.000 0.896 20 L HN 0.188 nan 8.230 nan 0.000 0.432 21 L N -0.718 120.578 121.223 0.122 0.000 2.353 21 L HA -0.178 4.165 4.340 0.005 0.000 0.220 21 L C 2.597 179.496 176.870 0.048 0.000 1.133 21 L CA 0.773 55.715 54.840 0.170 0.000 0.798 21 L CB -0.540 41.594 42.059 0.124 0.000 0.922 21 L HN 0.251 nan 8.230 nan 0.000 0.445 22 R N -0.521 119.960 120.500 -0.032 0.000 2.152 22 R HA -0.111 4.232 4.340 0.005 0.000 0.232 22 R C 2.230 178.447 176.300 -0.138 0.000 1.117 22 R CA 1.504 57.562 56.100 -0.069 0.000 0.981 22 R CB -0.419 29.845 30.300 -0.060 0.000 0.870 22 R HN 0.276 nan 8.270 nan 0.000 0.451 23 T N 0.366 114.764 114.554 -0.260 0.000 2.760 23 T HA -0.170 4.184 4.350 0.005 0.000 0.269 23 T C 0.754 175.102 174.700 -0.586 0.000 1.047 23 T CA 1.354 63.150 62.100 -0.506 0.000 1.139 23 T CB -0.156 68.223 68.868 -0.815 0.000 0.855 23 T HN 0.151 nan 8.240 nan 0.000 0.471 24 F N 0.112 120.033 119.950 -0.048 0.000 2.641 24 F HA 0.451 4.981 4.527 0.005 0.000 0.302 24 F C 1.747 177.513 175.800 -0.057 0.000 1.098 24 F CA -0.455 57.514 58.000 -0.050 0.000 1.318 24 F CB -0.263 38.703 39.000 -0.057 0.000 1.035 24 F HN 0.218 nan 8.300 nan 0.000 0.551 25 G N 1.093 109.907 108.800 0.023 0.000 2.143 25 G HA2 -0.309 3.654 3.960 0.005 0.000 0.248 25 G HA3 -0.309 3.654 3.960 0.005 0.000 0.248 25 G C 0.227 175.101 174.900 -0.045 0.000 0.991 25 G CA -0.173 44.921 45.100 -0.010 0.000 0.689 25 G HN 0.333 nan 8.290 nan 0.000 0.522 26 I N 1.457 121.993 120.570 -0.056 0.000 2.416 26 I HA 0.356 4.530 4.170 0.005 0.000 0.288 26 I C 0.945 176.984 176.117 -0.130 0.000 1.051 26 I CA -0.476 60.731 61.300 -0.154 0.000 1.375 26 I CB 0.567 38.374 38.000 -0.322 0.000 1.407 26 I HN 0.003 nan 8.210 nan 0.000 0.516 27 R N 6.229 126.618 120.500 -0.185 0.000 2.720 27 R HA 0.494 4.837 4.340 0.005 0.000 0.272 27 R C -2.571 173.770 176.300 0.068 0.000 0.991 27 R CA -2.181 53.869 56.100 -0.084 0.000 1.010 27 R CB 0.780 30.990 30.300 -0.151 0.000 1.141 27 R HN 0.203 nan 8.270 nan 0.000 0.494 28 P HA -0.024 nan 4.420 nan 0.000 0.265 28 P C 0.310 177.779 177.300 0.280 0.000 1.193 28 P CA 0.184 63.400 63.100 0.192 0.000 0.765 28 P CB 0.178 31.957 31.700 0.131 0.000 0.823 29 F N 3.334 123.396 119.950 0.187 0.000 2.202 29 F HA -0.246 4.285 4.527 0.006 0.000 0.301 29 F C 2.138 178.003 175.800 0.108 0.000 1.082 29 F CA 2.195 60.295 58.000 0.168 0.000 1.313 29 F CB -0.366 38.678 39.000 0.073 0.000 1.024 29 F HN 0.287 nan 8.300 nan 0.000 0.495 30 S N -0.399 115.415 115.700 0.189 0.000 2.440 30 S HA -0.252 4.221 4.470 0.005 0.000 0.238 30 S C 1.628 176.214 174.600 -0.023 0.000 1.010 30 S CA 1.437 59.693 58.200 0.094 0.000 0.972 30 S CB -0.815 62.454 63.200 0.116 0.000 0.774 30 S HN 0.629 nan 8.310 nan 0.000 0.501 31 E N 1.060 121.245 120.200 -0.025 0.000 2.333 31 E HA -0.060 4.293 4.350 0.005 0.000 0.198 31 E C 1.832 178.338 176.600 -0.158 0.000 1.007 31 E CA 1.182 57.558 56.400 -0.040 0.000 0.845 31 E CB -0.348 29.382 29.700 0.051 0.000 0.766 31 E HN 0.738 nan 8.360 nan 0.000 0.507 32 V N -1.897 117.805 119.914 -0.353 0.000 3.649 32 V HA 0.066 4.189 4.120 0.005 0.000 0.275 32 V C 1.714 177.645 176.094 -0.272 0.000 1.281 32 V CA 0.247 62.297 62.300 -0.417 0.000 1.143 32 V CB -0.536 30.877 31.823 -0.683 0.000 0.892 32 V HN 0.133 nan 8.190 nan 0.000 0.441 33 L N 0.340 121.463 121.223 -0.168 0.000 2.013 33 L HA -0.070 4.273 4.340 0.005 0.000 0.212 33 L C 0.175 177.019 176.870 -0.043 0.000 1.073 33 L CA 2.154 56.962 54.840 -0.054 0.000 0.753 33 L CB -1.818 40.248 42.059 0.012 0.000 0.890 33 L HN 0.377 nan 8.230 nan 0.000 0.432 34 P HA -0.128 nan 4.420 nan 0.000 0.217 34 P C 1.953 179.217 177.300 -0.061 0.000 1.151 34 P CA 1.184 64.259 63.100 -0.041 0.000 0.828 34 P CB 0.117 31.794 31.700 -0.039 0.000 0.788 35 L N -1.604 119.557 121.223 -0.103 0.000 2.093 35 L HA -0.165 4.178 4.340 0.005 0.000 0.208 35 L C 2.273 179.075 176.870 -0.113 0.000 1.085 35 L CA 0.918 55.682 54.840 -0.127 0.000 0.755 35 L CB -0.894 41.051 42.059 -0.191 0.000 0.904 35 L HN -0.024 nan 8.230 nan 0.000 0.435 36 L N -0.047 121.116 121.223 -0.099 0.000 1.989 36 L HA -0.240 4.103 4.340 0.005 0.000 0.211 36 L C 2.744 179.623 176.870 0.016 0.000 1.071 36 L CA 1.778 56.607 54.840 -0.018 0.000 0.749 36 L CB -0.640 41.451 42.059 0.053 0.000 0.890 36 L HN 0.140 nan 8.230 nan 0.000 0.431 37 R N -0.441 120.066 120.500 0.013 0.000 2.112 37 R HA -0.250 4.093 4.340 0.005 0.000 0.242 37 R C 2.201 178.500 176.300 -0.002 0.000 1.137 37 R CA 2.153 58.262 56.100 0.015 0.000 0.944 37 R CB -0.510 29.796 30.300 0.010 0.000 0.857 37 R HN 0.394 nan 8.270 nan 0.000 0.435 38 K N 0.171 120.558 120.400 -0.023 0.000 2.147 38 K HA -0.068 4.255 4.320 0.005 0.000 0.205 38 K C 1.884 178.464 176.600 -0.033 0.000 1.049 38 K CA 1.276 57.545 56.287 -0.030 0.000 0.936 38 K CB -0.065 32.408 32.500 -0.045 0.000 0.722 38 K HN 0.179 nan 8.250 nan 0.000 0.446 39 A N 0.685 123.482 122.820 -0.038 0.000 2.239 39 A HA 0.149 4.472 4.320 0.005 0.000 0.209 39 A C 1.240 178.823 177.584 -0.001 0.000 1.171 39 A CA 0.751 52.769 52.037 -0.032 0.000 0.768 39 A CB -0.604 18.367 19.000 -0.047 0.000 0.790 39 A HN 0.413 nan 8.150 nan 0.000 0.478 40 G N -1.365 107.440 108.800 0.009 0.000 2.198 40 G HA2 -0.234 3.729 3.960 0.005 0.000 0.257 40 G HA3 -0.234 3.729 3.960 0.005 0.000 0.257 40 G C -0.088 174.836 174.900 0.040 0.000 1.042 40 G CA 0.556 45.668 45.100 0.020 0.000 0.791 40 G HN 0.446 nan 8.290 nan 0.000 0.502 41 M N 0.032 119.670 119.600 0.065 0.000 2.395 41 M HA 0.463 4.946 4.480 0.005 0.000 0.307 41 M C -0.542 175.845 176.300 0.145 0.000 1.091 41 M CA -0.803 54.561 55.300 0.107 0.000 0.919 41 M CB 2.030 34.720 32.600 0.150 0.000 1.662 41 M HN 0.011 nan 8.290 nan 0.000 0.440 42 E N 2.824 123.132 120.200 0.179 0.000 2.204 42 E HA 0.495 4.848 4.350 0.005 0.000 0.276 42 E C -2.402 174.350 176.600 0.253 0.000 0.974 42 E CA -1.733 54.776 56.400 0.180 0.000 0.815 42 E CB 1.166 30.949 29.700 0.139 0.000 1.119 42 E HN 0.299 nan 8.360 nan 0.000 0.393 43 P HA -0.026 nan 4.420 nan 0.000 0.269 43 P C -0.069 177.177 177.300 -0.090 0.000 1.209 43 P CA -0.038 63.098 63.100 0.060 0.000 0.776 43 P CB 0.457 32.188 31.700 0.052 0.000 0.876 44 S N 2.077 117.478 115.700 -0.498 0.000 2.608 44 S HA 0.116 4.590 4.470 0.005 0.000 0.261 44 S C 1.101 175.479 174.600 -0.370 0.000 1.314 44 S CA -0.375 57.486 58.200 -0.565 0.000 0.992 44 S CB -0.144 62.352 63.200 -1.173 0.000 0.935 44 S HN 0.477 nan 8.310 nan 0.000 0.564 45 F N 0.269 120.040 119.950 -0.298 0.000 2.293 45 F HA 0.086 4.617 4.527 0.005 0.000 0.300 45 F C 1.516 177.056 175.800 -0.435 0.000 1.086 45 F CA 0.720 58.526 58.000 -0.322 0.000 1.375 45 F CB -0.807 38.036 39.000 -0.261 0.000 1.045 45 F HN 0.431 nan 8.300 nan 0.000 0.516 46 L N -0.200 120.415 121.223 -1.014 0.000 2.141 46 L HA -0.165 4.178 4.340 0.005 0.000 0.209 46 L C 2.570 179.075 176.870 -0.609 0.000 1.094 46 L CA 1.401 55.747 54.840 -0.823 0.000 0.763 46 L CB -0.614 40.930 42.059 -0.858 0.000 0.908 46 L HN 0.268 nan 8.230 nan 0.000 0.437 47 M N -0.971 118.262 119.600 -0.610 0.000 2.077 47 M HA -0.153 4.330 4.480 0.005 0.000 0.261 47 M C 2.470 178.567 176.300 -0.338 0.000 1.070 47 M CA 1.652 56.624 55.300 -0.547 0.000 1.125 47 M CB -0.344 31.951 32.600 -0.508 0.000 1.339 47 M HN 0.062 nan 8.290 nan 0.000 0.409 48 R N 0.080 120.404 120.500 -0.294 0.000 2.103 48 R HA -0.151 4.192 4.340 0.005 0.000 0.242 48 R C 1.948 177.934 176.300 -0.523 0.000 1.142 48 R CA 1.433 57.379 56.100 -0.257 0.000 0.960 48 R CB -0.416 29.763 30.300 -0.202 0.000 0.858 48 R HN 0.423 nan 8.270 nan 0.000 0.439 49 R N -0.494 119.579 120.500 -0.712 0.000 2.313 49 R HA 0.049 4.393 4.340 0.005 0.000 0.199 49 R C 1.026 177.036 176.300 -0.484 0.000 0.958 49 R CA 0.504 55.997 56.100 -1.012 0.000 1.047 49 R CB 0.341 30.077 30.300 -0.939 0.000 0.955 49 R HN 0.421 nan 8.270 nan 0.000 0.481 50 G N 1.083 109.698 108.800 -0.309 0.000 2.153 50 G HA2 -0.287 3.676 3.960 0.005 0.000 0.252 50 G HA3 -0.287 3.676 3.960 0.005 0.000 0.252 50 G C 0.705 175.565 174.900 -0.066 0.000 0.994 50 G CA 0.306 45.343 45.100 -0.104 0.000 0.698 50 G HN 0.347 nan 8.290 nan 0.000 0.521 51 I N 0.012 120.445 120.570 -0.228 0.000 2.286 51 I HA 0.104 4.277 4.170 0.005 0.000 0.245 51 I C 1.572 177.664 176.117 -0.042 0.000 1.104 51 I CA 0.803 61.985 61.300 -0.196 0.000 1.397 51 I CB -0.019 37.635 38.000 -0.577 0.000 1.072 51 I HN 0.201 nan 8.210 nan 0.000 0.417 52 I N 2.009 122.432 120.570 -0.244 0.000 2.311 52 I HA -0.055 4.118 4.170 0.005 0.000 0.297 52 I C 0.750 176.738 176.117 -0.215 0.000 1.131 52 I CA -0.030 61.075 61.300 -0.326 0.000 1.289 52 I CB 0.185 37.788 38.000 -0.661 0.000 1.446 52 I HN 0.175 nan 8.210 nan 0.000 0.524 53 F N 3.500 123.433 119.950 -0.028 0.000 2.720 53 F HA 0.590 5.120 4.527 0.006 0.000 0.301 53 F C 0.839 176.747 175.800 0.180 0.000 1.103 53 F CA -0.509 57.524 58.000 0.054 0.000 1.291 53 F CB -0.074 38.944 39.000 0.031 0.000 1.086 53 F HN 0.209 nan 8.300 nan 0.000 0.592 54 G N -0.301 108.337 108.800 -0.270 0.000 2.672 54 G HA2 0.594 4.557 3.960 0.005 0.000 0.292 54 G HA3 0.594 4.557 3.960 0.005 0.000 0.292 54 G C -2.212 172.893 174.900 0.343 0.000 1.375 54 G CA -0.628 44.469 45.100 -0.004 0.000 0.890 54 G HN 0.637 nan 8.290 nan 0.000 0.476 55 H N -1.503 117.731 119.070 0.273 0.000 3.037 55 H HA 0.804 5.363 4.556 0.005 0.000 0.355 55 H C -1.073 174.432 175.328 0.294 0.000 1.263 55 H CA -1.105 55.120 56.048 0.295 0.000 1.129 55 H CB 1.942 31.843 29.762 0.231 0.000 1.861 55 H HN 0.611 nan 8.280 nan 0.000 0.546 56 R N 1.557 122.133 120.500 0.125 0.000 2.483 56 R HA 0.265 4.608 4.340 0.005 0.000 0.303 56 R C -0.952 175.475 176.300 0.213 0.000 0.987 56 R CA -0.260 55.837 56.100 -0.006 0.000 0.881 56 R CB 0.574 30.951 30.300 0.129 0.000 1.177 56 R HN 0.923 nan 8.270 nan 0.000 0.451 57 D N 2.777 123.328 120.400 0.252 0.000 3.046 57 D HA -0.250 4.394 4.640 0.005 0.000 0.210 57 D C 0.421 176.952 176.300 0.386 0.000 1.124 57 D CA 1.265 55.440 54.000 0.292 0.000 0.986 57 D CB -1.028 39.884 40.800 0.188 0.000 1.118 57 D HN 0.496 nan 8.370 nan 0.000 0.416 58 F N 1.996 122.168 119.950 0.371 0.000 2.269 58 F HA -0.144 4.386 4.527 0.006 0.000 0.301 58 F C 1.987 177.783 175.800 -0.007 0.000 1.082 58 F CA 1.916 59.999 58.000 0.140 0.000 1.360 58 F CB -0.045 39.001 39.000 0.078 0.000 1.041 58 F HN 0.071 nan 8.300 nan 0.000 0.512 59 D N 0.224 120.562 120.400 -0.104 0.000 2.116 59 D HA -0.280 4.363 4.640 0.005 0.000 0.193 59 D C 1.838 178.060 176.300 -0.131 0.000 0.998 59 D CA 1.784 55.675 54.000 -0.180 0.000 0.836 59 D CB -0.899 39.856 40.800 -0.075 0.000 0.951 59 D HN 0.319 nan 8.370 nan 0.000 0.449 60 K N -0.163 120.224 120.400 -0.022 0.000 2.097 60 K HA -0.066 4.257 4.320 0.005 0.000 0.206 60 K C 2.306 178.841 176.600 -0.109 0.000 1.049 60 K CA 0.865 57.134 56.287 -0.030 0.000 0.933 60 K CB 0.014 32.556 32.500 0.071 0.000 0.717 60 K HN 0.200 nan 8.250 nan 0.000 0.442 61 I N 1.234 121.768 120.570 -0.059 0.000 2.179 61 I HA -0.242 3.931 4.170 0.005 0.000 0.242 61 I C 2.246 178.214 176.117 -0.249 0.000 1.088 61 I CA 1.517 62.766 61.300 -0.086 0.000 1.357 61 I CB -1.008 37.065 38.000 0.123 0.000 1.051 61 I HN 0.176 nan 8.210 nan 0.000 0.409 62 L N 0.236 121.246 121.223 -0.354 0.000 2.141 62 L HA -0.164 4.179 4.340 0.005 0.000 0.209 62 L C 2.513 179.240 176.870 -0.238 0.000 1.094 62 L CA 1.047 55.685 54.840 -0.337 0.000 0.763 62 L CB -0.404 41.387 42.059 -0.447 0.000 0.908 62 L HN 0.259 nan 8.230 nan 0.000 0.437 63 E N 0.157 120.223 120.200 -0.223 0.000 2.051 63 E HA -0.231 4.122 4.350 0.005 0.000 0.192 63 E C 2.325 178.798 176.600 -0.211 0.000 0.991 63 E CA 1.256 57.548 56.400 -0.180 0.000 0.799 63 E CB -0.180 29.433 29.700 -0.145 0.000 0.748 63 E HN 0.486 nan 8.360 nan 0.000 0.449 64 A N 1.571 124.200 122.820 -0.317 0.000 1.883 64 A HA -0.285 4.038 4.320 0.005 0.000 0.217 64 A C 2.059 179.498 177.584 -0.242 0.000 1.186 64 A CA 1.868 53.679 52.037 -0.378 0.000 0.624 64 A CB -0.471 18.041 19.000 -0.814 0.000 0.822 64 A HN 0.084 nan 8.150 nan 0.000 0.444 65 K N -0.465 119.789 120.400 -0.242 0.000 2.032 65 K HA -0.126 4.197 4.320 0.005 0.000 0.209 65 K C 2.134 178.653 176.600 -0.136 0.000 1.048 65 K CA 1.287 57.455 56.287 -0.198 0.000 0.927 65 K CB -0.342 32.018 32.500 -0.234 0.000 0.712 65 K HN 0.390 nan 8.250 nan 0.000 0.441 66 A N 1.848 124.591 122.820 -0.128 0.000 2.019 66 A HA -0.184 4.140 4.320 0.005 0.000 0.219 66 A C 1.846 179.383 177.584 -0.078 0.000 1.164 66 A CA 1.640 53.622 52.037 -0.091 0.000 0.644 66 A CB -0.514 18.433 19.000 -0.087 0.000 0.805 66 A HN 0.554 nan 8.150 nan 0.000 0.449 67 R N -1.760 118.687 120.500 -0.089 0.000 2.317 67 R HA 0.367 4.710 4.340 0.005 0.000 0.208 67 R C 1.039 177.302 176.300 -0.060 0.000 0.914 67 R CA 0.753 56.812 56.100 -0.068 0.000 1.060 67 R CB -0.324 29.935 30.300 -0.068 0.000 1.015 67 R HN 0.697 nan 8.270 nan 0.000 0.498 68 G N 0.551 109.309 108.800 -0.069 0.000 2.168 68 G HA2 -0.241 3.722 3.960 0.005 0.000 0.197 68 G HA3 -0.241 3.722 3.960 0.005 0.000 0.197 68 G C -0.429 174.439 174.900 -0.052 0.000 0.997 68 G CA -0.334 44.733 45.100 -0.055 0.000 0.658 68 G HN 0.420 nan 8.290 nan 0.000 0.513 69 E N 0.074 120.235 120.200 -0.065 0.000 2.354 69 E HA 0.447 4.800 4.350 0.005 0.000 0.269 69 E C 0.633 177.212 176.600 -0.035 0.000 1.036 69 E CA -0.657 55.720 56.400 -0.038 0.000 0.876 69 E CB 0.661 30.351 29.700 -0.017 0.000 1.009 69 E HN 0.213 nan 8.360 nan 0.000 0.416 70 R N 2.039 122.541 120.500 0.004 0.000 2.347 70 R HA 0.122 4.465 4.340 0.005 0.000 0.304 70 R C -0.817 175.571 176.300 0.145 0.000 1.072 70 R CA -0.195 55.943 56.100 0.063 0.000 0.980 70 R CB 0.256 30.645 30.300 0.149 0.000 0.986 70 R HN 0.340 nan 8.270 nan 0.000 0.448 71 V N 0.963 120.865 119.914 -0.020 0.000 2.994 71 V HA 1.000 5.123 4.120 0.005 0.000 0.318 71 V C -0.344 175.703 176.094 -0.077 0.000 1.085 71 V CA -0.852 61.400 62.300 -0.081 0.000 0.998 71 V CB 1.736 33.311 31.823 -0.414 0.000 1.063 71 V HN 0.852 nan 8.190 nan 0.000 0.447 72 A N 1.326 124.199 122.820 0.088 0.000 2.469 72 A HA 0.925 5.248 4.320 0.005 0.000 0.299 72 A C -0.926 176.890 177.584 0.387 0.000 1.098 72 A CA -0.498 51.638 52.037 0.165 0.000 0.737 72 A CB 2.067 21.086 19.000 0.031 0.000 1.312 72 A HN 1.988 nan 8.150 nan 0.000 0.414 73 V N 1.477 121.608 119.914 0.363 0.000 2.823 73 V HA 0.853 4.976 4.120 0.005 0.000 0.312 73 V C -1.494 174.731 176.094 0.218 0.000 1.072 73 V CA -0.660 61.801 62.300 0.269 0.000 0.937 73 V CB 1.638 33.563 31.823 0.169 0.000 1.013 73 V HN 1.185 nan 8.190 nan 0.000 0.430 74 L N 5.105 126.419 121.223 0.152 0.000 2.431 74 L HA 0.922 5.265 4.340 0.005 0.000 0.266 74 L C -0.551 176.368 176.870 0.080 0.000 0.978 74 L CA 0.447 55.381 54.840 0.157 0.000 0.822 74 L CB 2.295 44.420 42.059 0.110 0.000 1.310 74 L HN 0.891 nan 8.230 nan 0.000 0.409 75 T N 2.141 116.735 114.554 0.068 0.000 2.816 75 T HA 0.827 5.181 4.350 0.005 0.000 0.299 75 T C -0.840 173.809 174.700 -0.085 0.000 1.230 75 T CA -0.076 61.998 62.100 -0.042 0.000 1.007 75 T CB 1.588 70.390 68.868 -0.110 0.000 1.289 75 T HN 0.901 nan 8.240 nan 0.000 0.508 76 G N 0.741 109.403 108.800 -0.230 0.000 2.498 76 G HA2 0.735 4.698 3.960 0.005 0.000 0.312 76 G HA3 0.735 4.698 3.960 0.005 0.000 0.312 76 G C -1.861 172.733 174.900 -0.510 0.000 1.230 76 G CA -0.585 44.377 45.100 -0.231 0.000 0.968 76 G HN 0.502 nan 8.290 nan 0.000 0.481 77 F N 0.208 120.091 119.950 -0.113 0.000 2.547 77 F HA 0.467 4.997 4.527 0.005 0.000 0.316 77 F C 0.192 175.818 175.800 -0.290 0.000 1.121 77 F CA -0.950 56.944 58.000 -0.178 0.000 0.911 77 F CB 2.759 41.629 39.000 -0.217 0.000 1.179 77 F HN 0.362 nan 8.300 nan 0.000 0.443 78 M N 7.056 126.582 119.600 -0.123 0.000 2.194 78 M HA 0.328 4.811 4.480 0.005 0.000 0.347 78 M C -2.407 173.662 176.300 -0.385 0.000 1.439 78 M CA -2.663 52.539 55.300 -0.164 0.000 1.131 78 M CB 0.366 32.931 32.600 -0.059 0.000 1.733 78 M HN 0.145 nan 8.290 nan 0.000 0.467 79 P HA 0.163 nan 4.420 nan 0.000 0.231 79 P C -1.223 176.009 177.300 -0.114 0.000 1.811 79 P CA -0.049 62.801 63.100 -0.416 0.000 1.051 79 P CB -0.082 31.509 31.700 -0.182 0.000 1.951 80 S N 1.428 117.106 115.700 -0.037 0.000 2.571 80 S HA 0.692 5.166 4.470 0.005 0.000 0.284 80 S C 0.133 174.842 174.600 0.183 0.000 1.128 80 S CA 0.402 58.647 58.200 0.076 0.000 0.970 80 S CB 1.000 64.234 63.200 0.057 0.000 1.039 80 S HN 0.646 nan 8.310 nan 0.000 0.485 81 G N 4.264 113.147 108.800 0.138 0.000 2.750 81 G HA2 -0.159 3.804 3.960 0.005 0.000 0.228 81 G HA3 -0.159 3.804 3.960 0.005 0.000 0.228 81 G C -0.982 173.958 174.900 0.066 0.000 1.367 81 G CA -0.372 44.785 45.100 0.095 0.000 0.871 81 G HN 0.825 nan 8.290 nan 0.000 0.560 82 K N -0.917 119.410 120.400 -0.123 0.000 2.095 82 K HA 0.526 4.849 4.320 0.005 0.000 0.252 82 K C -0.297 176.286 176.600 -0.029 0.000 0.977 82 K CA -0.630 55.508 56.287 -0.248 0.000 0.900 82 K CB 1.597 33.639 32.500 -0.763 0.000 1.060 82 K HN 0.368 nan 8.250 nan 0.000 0.449 83 F N 3.350 123.094 119.950 -0.343 0.000 2.504 83 F HA 0.041 4.571 4.527 0.005 0.000 0.369 83 F C 0.366 176.295 175.800 0.214 0.000 1.082 83 F CA 0.349 58.156 58.000 -0.321 0.000 1.216 83 F CB 0.162 38.805 39.000 -0.595 0.000 1.108 83 F HN 0.583 nan 8.300 nan 0.000 0.554 84 H N 2.915 122.135 119.070 0.249 0.000 2.927 84 H HA 0.397 4.957 4.556 0.007 0.000 0.316 84 H C -0.036 175.196 175.328 -0.160 0.000 1.403 84 H CA -1.389 54.759 56.048 0.166 0.000 1.288 84 H CB -0.107 29.771 29.762 0.194 0.000 1.944 84 H HN 0.425 nan 8.280 nan 0.000 0.629 85 F N 0.186 120.168 119.950 0.053 0.000 2.451 85 F HA 0.081 4.614 4.527 0.009 0.000 0.299 85 F C 2.482 178.269 175.800 -0.022 0.000 1.101 85 F CA 1.597 59.504 58.000 -0.156 0.000 1.436 85 F CB -0.449 38.311 39.000 -0.400 0.000 1.074 85 F HN 0.831 nan 8.300 nan 0.000 0.553 86 G N -0.745 108.189 108.800 0.224 0.000 2.421 86 G HA2 -0.267 3.696 3.960 0.005 0.000 0.216 86 G HA3 -0.267 3.696 3.960 0.005 0.000 0.216 86 G C 1.273 176.165 174.900 -0.012 0.000 1.171 86 G CA 1.049 46.199 45.100 0.083 0.000 0.775 86 G HN 0.411 nan 8.290 nan 0.000 0.543 87 H N 0.015 119.028 119.070 -0.095 0.000 2.389 87 H HA 0.047 4.607 4.556 0.006 0.000 0.299 87 H C 2.400 177.600 175.328 -0.213 0.000 1.081 87 H CA 1.380 57.244 56.048 -0.307 0.000 1.345 87 H CB 0.081 29.162 29.762 -1.135 0.000 1.393 87 H HN 0.368 nan 8.280 nan 0.000 0.520 88 K N 0.984 121.286 120.400 -0.163 0.000 2.103 88 K HA -0.174 4.149 4.320 0.005 0.000 0.207 88 K C 2.047 178.743 176.600 0.160 0.000 1.048 88 K CA 1.104 57.427 56.287 0.060 0.000 0.930 88 K CB -0.162 32.220 32.500 -0.195 0.000 0.716 88 K HN 0.163 nan 8.250 nan 0.000 0.444 89 L N 1.368 122.704 121.223 0.189 0.000 2.042 89 L HA -0.157 4.186 4.340 0.005 0.000 0.210 89 L C 1.957 178.822 176.870 -0.009 0.000 1.076 89 L CA 2.037 56.935 54.840 0.096 0.000 0.749 89 L CB -0.856 41.222 42.059 0.032 0.000 0.893 89 L HN 0.199 nan 8.230 nan 0.000 0.432 90 T N -1.222 113.360 114.554 0.047 0.000 2.737 90 T HA -0.142 4.211 4.350 0.005 0.000 0.265 90 T C 1.943 176.747 174.700 0.172 0.000 1.038 90 T CA 1.651 63.809 62.100 0.098 0.000 1.144 90 T CB -0.326 68.648 68.868 0.177 0.000 0.866 90 T HN 0.206 nan 8.240 nan 0.000 0.434 91 V N 1.991 122.068 119.914 0.272 0.000 2.407 91 V HA -0.155 3.968 4.120 0.005 0.000 0.248 91 V C 2.344 178.524 176.094 0.144 0.000 1.055 91 V CA 1.586 64.036 62.300 0.250 0.000 1.049 91 V CB -0.576 31.428 31.823 0.302 0.000 0.662 91 V HN 0.403 nan 8.190 nan 0.000 0.455 92 D N -0.175 120.291 120.400 0.110 0.000 2.123 92 D HA -0.189 4.454 4.640 0.005 0.000 0.196 92 D C 2.368 178.668 176.300 -0.000 0.000 0.992 92 D CA 1.304 55.334 54.000 0.051 0.000 0.833 92 D CB -0.180 40.621 40.800 0.001 0.000 0.954 92 D HN 0.540 nan 8.370 nan 0.000 0.455 93 Q N -0.108 119.667 119.800 -0.041 0.000 2.079 93 Q HA -0.060 4.283 4.340 0.005 0.000 0.200 93 Q C 2.545 178.545 176.000 -0.000 0.000 0.974 93 Q CA 0.660 56.421 55.803 -0.069 0.000 0.840 93 Q CB -0.082 28.590 28.738 -0.109 0.000 0.898 93 Q HN 0.337 nan 8.270 nan 0.000 0.430 94 L N 0.203 121.442 121.223 0.026 0.000 2.042 94 L HA -0.213 4.130 4.340 0.005 0.000 0.210 94 L C 2.314 179.194 176.870 0.017 0.000 1.076 94 L CA 1.098 55.951 54.840 0.022 0.000 0.749 94 L CB -0.586 41.511 42.059 0.062 0.000 0.893 94 L HN 0.231 nan 8.230 nan 0.000 0.432 95 I N -1.260 119.341 120.570 0.051 0.000 2.252 95 I HA -0.313 3.861 4.170 0.005 0.000 0.245 95 I C 2.664 178.807 176.117 0.043 0.000 1.102 95 I CA 1.323 62.652 61.300 0.049 0.000 1.385 95 I CB -0.362 37.686 38.000 0.079 0.000 1.064 95 I HN 0.176 nan 8.210 nan 0.000 0.414 96 Y N 1.971 122.233 120.300 -0.062 0.000 2.081 96 Y HA -0.284 4.270 4.550 0.006 0.000 0.280 96 Y C 2.292 178.136 175.900 -0.094 0.000 1.163 96 Y CA 1.797 59.850 58.100 -0.077 0.000 1.135 96 Y CB -0.453 37.929 38.460 -0.130 0.000 0.970 96 Y HN -0.001 nan 8.280 nan 0.000 0.498 97 L N 0.190 121.273 121.223 -0.233 0.000 2.046 97 L HA -0.254 4.089 4.340 0.005 0.000 0.208 97 L C 2.738 179.499 176.870 -0.181 0.000 1.077 97 L CA 1.893 56.446 54.840 -0.480 0.000 0.747 97 L CB -0.758 40.894 42.059 -0.678 0.000 0.896 97 L HN 0.347 nan 8.230 nan 0.000 0.432 98 Q N 0.704 120.459 119.800 -0.075 0.000 2.050 98 Q HA -0.237 4.106 4.340 0.005 0.000 0.202 98 Q C 2.143 178.132 176.000 -0.018 0.000 0.980 98 Q CA 1.656 57.458 55.803 -0.003 0.000 0.840 98 Q CB 0.086 28.814 28.738 -0.017 0.000 0.898 98 Q HN 0.391 nan 8.270 nan 0.000 0.424 99 K N 0.117 120.477 120.400 -0.067 0.000 2.280 99 K HA -0.070 4.253 4.320 0.005 0.000 0.202 99 K C 1.003 177.553 176.600 -0.082 0.000 1.047 99 K CA 0.941 57.190 56.287 -0.063 0.000 0.942 99 K CB 0.029 32.489 32.500 -0.066 0.000 0.739 99 K HN 0.258 nan 8.250 nan 0.000 0.457 100 N N -0.012 118.603 118.700 -0.141 0.000 2.322 100 N HA 0.026 4.769 4.740 0.005 0.000 0.216 100 N C 0.537 176.119 175.510 0.119 0.000 1.144 100 N CA 0.716 53.727 53.050 -0.067 0.000 0.830 100 N CB 1.327 39.681 38.487 -0.223 0.000 1.034 100 N HN 0.391 nan 8.380 nan 0.000 0.484 101 G N 0.432 109.300 108.800 0.114 0.000 2.194 101 G HA2 -0.248 3.715 3.960 0.005 0.000 0.236 101 G HA3 -0.248 3.715 3.960 0.005 0.000 0.236 101 G C -0.069 174.915 174.900 0.141 0.000 0.987 101 G CA -0.513 44.646 45.100 0.099 0.000 0.635 101 G HN 0.208 nan 8.290 nan 0.000 0.520 102 F N 1.227 121.162 119.950 -0.025 0.000 2.471 102 F HA 0.587 5.118 4.527 0.006 0.000 0.353 102 F C 0.886 176.651 175.800 -0.058 0.000 1.113 102 F CA -0.616 57.383 58.000 -0.002 0.000 1.262 102 F CB 1.020 40.035 39.000 0.025 0.000 1.146 102 F HN 0.025 nan 8.300 nan 0.000 0.578 103 K N 2.159 122.571 120.400 0.020 0.000 2.339 103 K HA 0.405 4.729 4.320 0.005 0.000 0.286 103 K C -1.299 175.191 176.600 -0.185 0.000 1.050 103 K CA -0.073 56.095 56.287 -0.200 0.000 0.956 103 K CB 0.466 32.641 32.500 -0.542 0.000 0.990 103 K HN 0.393 nan 8.250 nan 0.000 0.475 104 V N 6.012 125.764 119.914 -0.270 0.000 2.427 104 V HA 0.462 4.585 4.120 0.005 0.000 0.286 104 V C -0.622 175.216 176.094 -0.428 0.000 1.034 104 V CA -0.613 61.567 62.300 -0.200 0.000 0.893 104 V CB 0.612 32.337 31.823 -0.164 0.000 0.982 104 V HN 0.574 nan 8.190 nan 0.000 0.452 105 F N 3.071 122.955 119.950 -0.110 0.000 2.482 105 F HA 0.666 5.197 4.527 0.005 0.000 0.331 105 F C -0.066 175.705 175.800 -0.048 0.000 1.115 105 F CA -0.787 57.179 58.000 -0.056 0.000 0.955 105 F CB 2.141 41.168 39.000 0.044 0.000 1.136 105 F HN 0.150 nan 8.300 nan 0.000 0.452 106 V N 3.279 123.217 119.914 0.040 0.000 2.376 106 V HA 0.686 4.809 4.120 0.005 0.000 0.287 106 V C -0.256 175.747 176.094 -0.152 0.000 1.015 106 V CA -0.898 61.412 62.300 0.017 0.000 0.834 106 V CB 1.360 33.169 31.823 -0.023 0.000 1.001 106 V HN 0.876 nan 8.190 nan 0.000 0.428 107 A N 6.541 129.208 122.820 -0.255 0.000 2.309 107 A HA 0.783 5.106 4.320 0.005 0.000 0.298 107 A C -0.348 177.005 177.584 -0.386 0.000 1.165 107 A CA -0.470 51.108 52.037 -0.765 0.000 0.821 107 A CB 0.384 19.094 19.000 -0.483 0.000 1.102 107 A HN 0.641 nan 8.150 nan 0.000 0.500 108 I N 2.624 122.896 120.570 -0.497 0.000 2.304 108 I HA 0.224 4.397 4.170 0.005 0.000 0.291 108 I C 1.044 177.067 176.117 -0.157 0.000 1.018 108 I CA -0.029 61.091 61.300 -0.299 0.000 1.260 108 I CB 0.757 38.467 38.000 -0.484 0.000 1.390 108 I HN 0.725 nan 8.210 nan 0.000 0.475 109 A N 5.699 128.464 122.820 -0.093 0.000 2.958 109 A HA 0.017 4.340 4.320 0.005 0.000 0.247 109 A C 1.420 179.021 177.584 0.028 0.000 1.679 109 A CA -0.260 51.763 52.037 -0.024 0.000 1.345 109 A CB -0.847 18.125 19.000 -0.048 0.000 1.013 109 A HN 0.758 nan 8.150 nan 0.000 0.641 110 D N 0.341 120.798 120.400 0.096 0.000 2.269 110 D HA -0.082 4.561 4.640 0.005 0.000 0.208 110 D C 1.495 177.870 176.300 0.125 0.000 0.963 110 D CA 1.138 55.218 54.000 0.132 0.000 0.864 110 D CB -0.203 40.730 40.800 0.221 0.000 0.936 110 D HN 0.368 nan 8.370 nan 0.000 0.505 111 A N 1.175 124.062 122.820 0.112 0.000 1.873 111 A HA -0.191 4.133 4.320 0.005 0.000 0.215 111 A C 2.241 179.902 177.584 0.130 0.000 1.186 111 A CA 1.587 53.691 52.037 0.111 0.000 0.616 111 A CB -0.771 18.286 19.000 0.095 0.000 0.823 111 A HN 0.324 nan 8.150 nan 0.000 0.442 112 E N -0.105 120.142 120.200 0.078 0.000 2.077 112 E HA -0.130 4.223 4.350 0.005 0.000 0.193 112 E C 2.144 178.768 176.600 0.039 0.000 0.989 112 E CA 1.008 57.429 56.400 0.035 0.000 0.800 112 E CB -0.261 29.429 29.700 -0.017 0.000 0.746 112 E HN 0.525 nan 8.360 nan 0.000 0.452 113 A N 0.653 123.506 122.820 0.055 0.000 1.883 113 A HA -0.215 4.108 4.320 0.005 0.000 0.217 113 A C 2.004 179.636 177.584 0.079 0.000 1.186 113 A CA 1.560 53.627 52.037 0.051 0.000 0.624 113 A CB -0.918 18.118 19.000 0.061 0.000 0.822 113 A HN 0.516 nan 8.150 nan 0.000 0.444 114 F N 0.499 120.450 119.950 0.001 0.000 2.060 114 F HA 0.043 4.573 4.527 0.005 0.000 0.295 114 F C 2.525 178.326 175.800 0.002 0.000 1.120 114 F CA 1.594 59.598 58.000 0.006 0.000 1.205 114 F CB -0.399 38.608 39.000 0.012 0.000 0.986 114 F HN 0.227 nan 8.300 nan 0.000 0.470 115 A N -0.786 122.124 122.820 0.150 0.000 1.930 115 A HA 0.044 4.368 4.320 0.005 0.000 0.215 115 A C 2.108 179.660 177.584 -0.053 0.000 1.176 115 A CA 1.612 53.685 52.037 0.060 0.000 0.632 115 A CB -0.954 18.143 19.000 0.163 0.000 0.819 115 A HN 0.280 nan 8.150 nan 0.000 0.445 116 V N -0.509 119.379 119.914 -0.043 0.000 2.492 116 V HA -0.003 4.120 4.120 0.005 0.000 0.241 116 V C 2.191 178.237 176.094 -0.080 0.000 1.041 116 V CA 1.119 63.381 62.300 -0.065 0.000 1.057 116 V CB -0.519 31.259 31.823 -0.074 0.000 0.711 116 V HN 0.398 nan 8.190 nan 0.000 0.468 117 R N -0.012 120.445 120.500 -0.073 0.000 2.317 117 R HA 0.252 4.595 4.340 0.005 0.000 0.208 117 R C 0.442 176.686 176.300 -0.093 0.000 0.914 117 R CA -0.140 55.921 56.100 -0.065 0.000 1.060 117 R CB -0.009 30.270 30.300 -0.035 0.000 1.015 117 R HN 0.410 nan 8.270 nan 0.000 0.498 118 R N 0.510 120.908 120.500 -0.170 0.000 3.651 118 R HA -0.126 4.217 4.340 0.005 0.000 0.292 118 R C -0.574 175.622 176.300 -0.173 0.000 1.161 118 R CA 0.439 56.386 56.100 -0.255 0.000 0.787 118 R CB -2.021 28.169 30.300 -0.184 0.000 1.249 118 R HN 0.198 nan 8.270 nan 0.000 0.476 119 I N 0.810 121.322 120.570 -0.098 0.000 2.342 119 I HA 0.181 4.354 4.170 0.005 0.000 0.291 119 I C 1.647 177.817 176.117 0.088 0.000 1.010 119 I CA 0.046 61.346 61.300 0.001 0.000 1.308 119 I CB 1.215 39.236 38.000 0.035 0.000 1.400 119 I HN 0.183 nan 8.210 nan 0.000 0.488 120 G N 5.473 114.333 108.800 0.100 0.000 2.562 120 G HA2 -0.010 3.953 3.960 0.005 0.000 0.233 120 G HA3 -0.010 3.953 3.960 0.005 0.000 0.233 120 G C 1.008 176.033 174.900 0.209 0.000 1.266 120 G CA -0.408 44.804 45.100 0.188 0.000 0.852 120 G HN 0.628 nan 8.290 nan 0.000 0.581 121 R N 0.656 121.285 120.500 0.215 0.000 2.070 121 R HA -0.094 4.249 4.340 0.005 0.000 0.233 121 R C 2.242 178.581 176.300 0.064 0.000 1.137 121 R CA 1.615 57.773 56.100 0.097 0.000 0.945 121 R CB -0.817 29.489 30.300 0.011 0.000 0.845 121 R HN 0.862 nan 8.270 nan 0.000 0.430 122 E N 0.919 121.163 120.200 0.073 0.000 2.077 122 E HA -0.205 4.148 4.350 0.005 0.000 0.193 122 E C 1.965 178.622 176.600 0.095 0.000 0.989 122 E CA 1.185 57.628 56.400 0.071 0.000 0.800 122 E CB 0.076 29.814 29.700 0.064 0.000 0.746 122 E HN 0.401 nan 8.360 nan 0.000 0.452 123 E N 0.045 120.300 120.200 0.091 0.000 2.047 123 E HA -0.191 4.162 4.350 0.005 0.000 0.191 123 E C 2.008 178.664 176.600 0.095 0.000 0.987 123 E CA 0.929 57.383 56.400 0.091 0.000 0.799 123 E CB -0.180 29.565 29.700 0.075 0.000 0.752 123 E HN 0.301 nan 8.360 nan 0.000 0.449 124 A N 0.868 123.744 122.820 0.095 0.000 1.917 124 A HA -0.178 4.145 4.320 0.005 0.000 0.219 124 A C 2.428 180.081 177.584 0.115 0.000 1.182 124 A CA 1.773 53.866 52.037 0.094 0.000 0.633 124 A CB -0.810 18.253 19.000 0.106 0.000 0.819 124 A HN 0.251 nan 8.150 nan 0.000 0.448 125 V N -0.284 119.692 119.914 0.105 0.000 2.358 125 V HA -0.215 3.909 4.120 0.005 0.000 0.246 125 V C 2.620 178.782 176.094 0.112 0.000 1.047 125 V CA 2.096 64.469 62.300 0.121 0.000 1.035 125 V CB -0.765 31.055 31.823 -0.005 0.000 0.658 125 V HN 0.626 nan 8.190 nan 0.000 0.452 126 R N 0.051 120.651 120.500 0.166 0.000 2.103 126 R HA -0.179 4.164 4.340 0.005 0.000 0.234 126 R C 2.321 178.647 176.300 0.044 0.000 1.132 126 R CA 2.286 58.499 56.100 0.188 0.000 0.925 126 R CB -0.452 29.964 30.300 0.193 0.000 0.842 126 R HN 0.442 nan 8.270 nan 0.000 0.430 127 I N 0.723 121.337 120.570 0.073 0.000 2.194 127 I HA -0.298 3.875 4.170 0.005 0.000 0.246 127 I C 2.624 178.800 176.117 0.098 0.000 1.093 127 I CA 1.424 62.777 61.300 0.089 0.000 1.355 127 I CB -0.460 37.613 38.000 0.121 0.000 1.046 127 I HN 0.340 nan 8.210 nan 0.000 0.413 128 A N 0.246 123.090 122.820 0.041 0.000 1.902 128 A HA -0.140 4.183 4.320 0.005 0.000 0.217 128 A C 2.424 179.899 177.584 -0.181 0.000 1.181 128 A CA 1.839 53.855 52.037 -0.033 0.000 0.623 128 A CB -0.818 18.186 19.000 0.008 0.000 0.818 128 A HN 0.259 nan 8.150 nan 0.000 0.443 129 V N -0.496 119.222 119.914 -0.326 0.000 2.346 129 V HA -0.147 3.977 4.120 0.005 0.000 0.244 129 V C 2.301 178.087 176.094 -0.513 0.000 1.037 129 V CA 2.053 63.980 62.300 -0.622 0.000 1.029 129 V CB -0.560 30.479 31.823 -1.308 0.000 0.663 129 V HN 0.615 nan 8.190 nan 0.000 0.454 130 E N -0.754 119.230 120.200 -0.359 0.000 2.276 130 E HA -0.107 4.247 4.350 0.005 0.000 0.193 130 E C 2.055 178.536 176.600 -0.199 0.000 0.983 130 E CA 0.508 56.774 56.400 -0.222 0.000 0.861 130 E CB 0.305 29.973 29.700 -0.054 0.000 0.817 130 E HN 0.433 nan 8.360 nan 0.000 0.485 131 E N -0.609 119.488 120.200 -0.172 0.000 2.162 131 E HA -0.009 4.344 4.350 0.005 0.000 0.193 131 E C 0.977 177.288 176.600 -0.481 0.000 0.953 131 E CA 0.875 57.122 56.400 -0.254 0.000 0.849 131 E CB 0.133 29.743 29.700 -0.151 0.000 0.810 131 E HN 0.171 nan 8.360 nan 0.000 0.470 132 Y N -0.294 119.830 120.300 -0.294 0.000 2.265 132 Y HA 0.228 4.781 4.550 0.006 0.000 0.290 132 Y C 2.097 177.704 175.900 -0.489 0.000 1.137 132 Y CA 0.784 58.670 58.100 -0.357 0.000 1.147 132 Y CB -0.305 37.972 38.460 -0.305 0.000 1.104 132 Y HN -0.074 nan 8.280 nan 0.000 0.514 133 I N -0.039 120.313 120.570 -0.363 0.000 2.208 133 I HA -0.341 3.832 4.170 0.005 0.000 0.245 133 I C 2.505 178.315 176.117 -0.513 0.000 1.097 133 I CA 1.444 62.392 61.300 -0.585 0.000 1.363 133 I CB -0.592 36.867 38.000 -0.902 0.000 1.051 133 I HN 0.229 nan 8.210 nan 0.000 0.413 134 A N 0.704 123.250 122.820 -0.456 0.000 1.902 134 A HA -0.204 4.119 4.320 0.005 0.000 0.217 134 A C 2.113 179.460 177.584 -0.395 0.000 1.181 134 A CA 1.764 53.574 52.037 -0.378 0.000 0.623 134 A CB -0.658 18.155 19.000 -0.312 0.000 0.818 134 A HN 0.425 nan 8.150 nan 0.000 0.443 135 N N -0.498 117.887 118.700 -0.524 0.000 2.188 135 N HA -0.091 4.652 4.740 0.005 0.000 0.184 135 N C 1.784 176.970 175.510 -0.541 0.000 1.018 135 N CA 1.476 54.150 53.050 -0.627 0.000 0.858 135 N CB -0.327 37.430 38.487 -1.217 0.000 0.989 135 N HN 0.545 nan 8.380 nan 0.000 0.426 136 M N 0.231 119.519 119.600 -0.519 0.000 2.117 136 M HA -0.112 4.371 4.480 0.005 0.000 0.262 136 M C 1.687 177.945 176.300 -0.070 0.000 1.065 136 M CA 1.058 56.234 55.300 -0.207 0.000 1.114 136 M CB -0.094 32.470 32.600 -0.060 0.000 1.361 136 M HN 0.031 nan 8.290 nan 0.000 0.408 137 I N 0.497 120.999 120.570 -0.113 0.000 2.226 137 I HA -0.193 3.980 4.170 0.005 0.000 0.245 137 I C 2.680 178.742 176.117 -0.092 0.000 1.100 137 I CA 1.541 62.800 61.300 -0.067 0.000 1.374 137 I CB -1.698 36.225 38.000 -0.127 0.000 1.057 137 I HN 0.201 nan 8.210 nan 0.000 0.413 138 A N 0.371 123.084 122.820 -0.178 0.000 2.015 138 A HA -0.104 4.219 4.320 0.005 0.000 0.219 138 A C 2.371 179.910 177.584 -0.075 0.000 1.163 138 A CA 0.977 52.859 52.037 -0.257 0.000 0.646 138 A CB -0.693 17.941 19.000 -0.609 0.000 0.806 138 A HN 0.411 nan 8.150 nan 0.000 0.448 139 L N -1.891 119.377 121.223 0.075 0.000 2.217 139 L HA 0.064 4.407 4.340 0.005 0.000 0.211 139 L C 1.812 178.756 176.870 0.124 0.000 1.107 139 L CA 0.980 55.928 54.840 0.181 0.000 0.783 139 L CB -0.080 42.086 42.059 0.177 0.000 0.919 139 L HN 0.604 nan 8.230 nan 0.000 0.442 140 G N -0.924 107.916 108.800 0.066 0.000 2.273 140 G HA2 -0.163 3.800 3.960 0.005 0.000 0.162 140 G HA3 -0.163 3.800 3.960 0.005 0.000 0.162 140 G C -0.266 174.665 174.900 0.051 0.000 1.006 140 G CA -0.655 44.480 45.100 0.057 0.000 0.704 140 G HN 0.012 nan 8.290 nan 0.000 0.487 141 L N 2.419 123.677 121.223 0.059 0.000 2.455 141 L HA 0.461 4.804 4.340 0.005 0.000 0.272 141 L C 0.309 177.215 176.870 0.059 0.000 1.174 141 L CA -0.561 54.315 54.840 0.059 0.000 0.869 141 L CB 0.845 42.960 42.059 0.094 0.000 1.130 141 L HN 0.219 nan 8.230 nan 0.000 0.474 142 D N 7.165 127.582 120.400 0.028 0.000 2.371 142 D HA 0.075 4.719 4.640 0.005 0.000 0.256 142 D C -1.683 174.655 176.300 0.064 0.000 1.193 142 D CA -1.662 52.355 54.000 0.028 0.000 0.881 142 D CB 1.417 42.217 40.800 0.001 0.000 1.143 142 D HN 0.374 nan 8.370 nan 0.000 0.473 143 P HA -0.134 nan 4.420 nan 0.000 0.220 143 P C 1.149 178.510 177.300 0.102 0.000 1.148 143 P CA 0.906 64.082 63.100 0.127 0.000 0.803 143 P CB 0.499 32.233 31.700 0.057 0.000 0.782 144 K N 0.075 120.505 120.400 0.049 0.000 2.067 144 K HA -0.106 4.217 4.320 0.005 0.000 0.203 144 K C 1.527 178.131 176.600 0.007 0.000 1.048 144 K CA 1.459 57.765 56.287 0.032 0.000 0.954 144 K CB -0.207 32.304 32.500 0.018 0.000 0.737 144 K HN -0.134 nan 8.250 nan 0.000 0.444 145 D N 0.042 120.429 120.400 -0.022 0.000 2.360 145 D HA 0.027 4.670 4.640 0.005 0.000 0.210 145 D C -0.544 175.660 176.300 -0.161 0.000 1.047 145 D CA 0.218 54.177 54.000 -0.070 0.000 0.854 145 D CB 0.458 41.224 40.800 -0.058 0.000 0.936 145 D HN 0.004 nan 8.370 nan 0.000 0.514 146 T N 0.532 114.976 114.554 -0.182 0.000 2.869 146 T HA 0.153 4.506 4.350 0.005 0.000 0.295 146 T C -0.098 174.341 174.700 -0.435 0.000 0.987 146 T CA -0.322 61.538 62.100 -0.400 0.000 1.109 146 T CB 1.438 69.959 68.868 -0.579 0.000 0.932 146 T HN 0.026 nan 8.240 nan 0.000 0.518 147 E N 2.892 122.772 120.200 -0.534 0.000 2.035 147 E HA 0.340 4.693 4.350 0.005 0.000 0.271 147 E C -1.068 175.429 176.600 -0.171 0.000 0.953 147 E CA -0.513 55.718 56.400 -0.281 0.000 0.777 147 E CB 0.217 29.698 29.700 -0.365 0.000 1.104 147 E HN 0.411 nan 8.360 nan 0.000 0.408 148 F N 4.138 124.109 119.950 0.035 0.000 2.379 148 F HA 0.413 4.943 4.527 0.005 0.000 0.332 148 F C -0.065 175.770 175.800 0.059 0.000 1.096 148 F CA -0.355 57.628 58.000 -0.029 0.000 1.105 148 F CB 0.772 39.682 39.000 -0.149 0.000 1.189 148 F HN 0.379 nan 8.300 nan 0.000 0.515 149 Y N -0.490 119.811 120.300 0.002 0.000 2.656 149 Y HA 0.691 5.244 4.550 0.006 0.000 0.334 149 Y C -2.183 173.566 175.900 -0.253 0.000 1.179 149 Y CA -2.530 55.521 58.100 -0.081 0.000 1.050 149 Y CB 0.772 39.224 38.460 -0.014 0.000 1.308 149 Y HN 0.349 nan 8.280 nan 0.000 0.456 150 F N 2.227 122.256 119.950 0.131 0.000 2.421 150 F HA 0.408 4.938 4.527 0.005 0.000 0.337 150 F C 1.385 177.260 175.800 0.126 0.000 1.105 150 F CA -0.430 57.582 58.000 0.019 0.000 1.049 150 F CB 2.122 41.128 39.000 0.011 0.000 1.139 150 F HN 0.691 nan 8.300 nan 0.000 0.479 151 Q N 0.452 120.394 119.800 0.238 0.000 2.197 151 Q HA -0.176 4.167 4.340 0.005 0.000 0.207 151 Q C 1.721 177.873 176.000 0.254 0.000 0.984 151 Q CA 2.024 57.995 55.803 0.280 0.000 0.869 151 Q CB -0.238 28.654 28.738 0.258 0.000 0.906 151 Q HN 0.848 nan 8.270 nan 0.000 0.426 152 T N -3.148 111.513 114.554 0.178 0.000 3.144 152 T HA 0.104 4.457 4.350 0.005 0.000 0.249 152 T C 0.629 175.348 174.700 0.032 0.000 1.089 152 T CA 0.146 62.271 62.100 0.043 0.000 0.989 152 T CB 0.211 69.018 68.868 -0.101 0.000 0.992 152 T HN -0.013 nan 8.240 nan 0.000 0.540 153 N N 0.343 119.126 118.700 0.140 0.000 2.547 153 N HA 0.297 5.040 4.740 0.005 0.000 0.285 153 N C 0.737 176.334 175.510 0.145 0.000 1.600 153 N CA -0.261 52.864 53.050 0.124 0.000 0.872 153 N CB 0.683 39.226 38.487 0.093 0.000 1.412 153 N HN 0.102 nan 8.380 nan 0.000 0.489 154 R N 0.095 120.648 120.500 0.089 0.000 2.279 154 R HA 0.509 4.852 4.340 0.005 0.000 0.195 154 R C 0.460 176.763 176.300 0.006 0.000 0.905 154 R CA 0.903 56.903 56.100 -0.166 0.000 1.044 154 R CB 0.092 29.816 30.300 -0.959 0.000 1.056 154 R HN 0.209 nan 8.270 nan 0.000 0.535 155 G N -1.747 107.133 108.800 0.133 0.000 2.479 155 G HA2 -0.192 3.771 3.960 0.005 0.000 0.686 155 G HA3 -0.192 3.771 3.960 0.005 0.000 0.686 155 G C 0.376 174.976 174.900 -0.499 0.000 1.295 155 G CA -0.314 44.776 45.100 -0.018 0.000 0.922 155 G HN -0.016 nan 8.290 nan 0.000 0.582 156 T N 1.639 115.884 114.554 -0.515 0.000 2.652 156 T HA -0.054 4.299 4.350 0.005 0.000 0.267 156 T C -0.026 174.396 174.700 -0.463 0.000 1.039 156 T CA 2.646 64.322 62.100 -0.707 0.000 1.153 156 T CB -0.794 67.899 68.868 -0.292 0.000 0.863 156 T HN 0.438 nan 8.240 nan 0.000 0.428 157 P HA -0.071 nan 4.420 nan 0.000 0.218 157 P C 1.132 178.474 177.300 0.071 0.000 1.149 157 P CA 0.931 64.016 63.100 -0.025 0.000 0.817 157 P CB -0.161 31.553 31.700 0.023 0.000 0.785 158 Y N 1.016 121.316 120.300 -0.001 0.000 2.163 158 Y HA -0.203 4.350 4.550 0.005 0.000 0.288 158 Y C 1.982 177.821 175.900 -0.102 0.000 1.136 158 Y CA 1.537 59.573 58.100 -0.107 0.000 1.147 158 Y CB -1.058 37.219 38.460 -0.305 0.000 0.987 158 Y HN -0.179 nan 8.280 nan 0.000 0.509 159 F N -0.152 119.821 119.950 0.037 0.000 2.259 159 F HA 0.072 4.603 4.527 0.005 0.000 0.298 159 F C 2.524 178.225 175.800 -0.165 0.000 1.088 159 F CA 1.047 58.974 58.000 -0.122 0.000 1.358 159 F CB -1.363 37.617 39.000 -0.032 0.000 1.040 159 F HN -0.109 nan 8.300 nan 0.000 0.505 160 R N 1.244 121.690 120.500 -0.089 0.000 2.127 160 R HA -0.113 4.230 4.340 0.005 0.000 0.238 160 R C 2.008 178.174 176.300 -0.224 0.000 1.134 160 R CA 1.262 57.305 56.100 -0.095 0.000 0.975 160 R CB -0.434 29.808 30.300 -0.096 0.000 0.865 160 R HN 0.399 nan 8.270 nan 0.000 0.447 161 L N 0.220 121.220 121.223 -0.371 0.000 2.046 161 L HA -0.190 4.153 4.340 0.005 0.000 0.208 161 L C 2.347 178.577 176.870 -1.067 0.000 1.077 161 L CA 1.216 55.576 54.840 -0.801 0.000 0.747 161 L CB -0.343 41.161 42.059 -0.925 0.000 0.896 161 L HN 0.244 nan 8.230 nan 0.000 0.432 162 I N -0.545 119.651 120.570 -0.623 0.000 2.226 162 I HA -0.326 3.847 4.170 0.005 0.000 0.245 162 I C 2.621 178.644 176.117 -0.158 0.000 1.100 162 I CA 1.377 62.474 61.300 -0.338 0.000 1.374 162 I CB -0.332 37.554 38.000 -0.190 0.000 1.057 162 I HN 0.340 nan 8.210 nan 0.000 0.413 163 Q N 0.447 120.175 119.800 -0.119 0.000 2.084 163 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 163 Q C 2.342 178.328 176.000 -0.023 0.000 0.978 163 Q CA 1.352 57.135 55.803 -0.034 0.000 0.844 163 Q CB -0.100 28.637 28.738 -0.001 0.000 0.898 163 Q HN 0.547 nan 8.270 nan 0.000 0.426 164 L N -0.796 120.378 121.223 -0.081 0.000 2.179 164 L HA -0.063 4.280 4.340 0.005 0.000 0.208 164 L C 1.953 178.907 176.870 0.140 0.000 1.096 164 L CA 0.338 55.178 54.840 0.001 0.000 0.779 164 L CB -0.291 41.752 42.059 -0.027 0.000 0.922 164 L HN 0.179 nan 8.230 nan 0.000 0.443 165 F N 0.854 120.809 119.950 0.008 0.000 2.216 165 F HA -0.193 4.337 4.527 0.005 0.000 0.300 165 F C 2.974 178.781 175.800 0.013 0.000 1.085 165 F CA 1.096 59.100 58.000 0.007 0.000 1.326 165 F CB -1.427 37.576 39.000 0.004 0.000 1.027 165 F HN 0.187 nan 8.300 nan 0.000 0.497 166 S N -0.431 115.391 115.700 0.203 0.000 2.469 166 S HA -0.071 4.402 4.470 0.005 0.000 0.238 166 S C 2.203 176.860 174.600 0.095 0.000 0.998 166 S CA 1.027 59.302 58.200 0.126 0.000 0.957 166 S CB -1.065 62.187 63.200 0.086 0.000 0.764 166 S HN 0.328 nan 8.310 nan 0.000 0.514 167 G N 0.627 109.485 108.800 0.097 0.000 2.880 167 G HA2 0.150 4.113 3.960 0.005 0.000 0.209 167 G HA3 0.150 4.113 3.960 0.005 0.000 0.209 167 G C 1.048 175.986 174.900 0.063 0.000 1.157 167 G CA -0.157 44.985 45.100 0.070 0.000 0.779 167 G HN 0.398 nan 8.290 nan 0.000 0.539 168 K N 0.246 120.691 120.400 0.075 0.000 2.478 168 K HA 0.361 4.684 4.320 0.005 0.000 0.205 168 K C -0.771 175.836 176.600 0.011 0.000 1.033 168 K CA -0.154 56.159 56.287 0.043 0.000 1.091 168 K CB 1.346 33.875 32.500 0.048 0.000 0.844 168 K HN 0.153 nan 8.250 nan 0.000 0.507 169 V N 0.800 120.728 119.914 0.023 0.000 2.971 169 V HA 0.430 4.553 4.120 0.005 0.000 0.309 169 V C -0.805 175.301 176.094 0.020 0.000 1.130 169 V CA -0.561 61.743 62.300 0.007 0.000 0.964 169 V CB 2.212 34.035 31.823 -0.000 0.000 1.029 169 V HN 0.404 nan 8.190 nan 0.000 0.427 170 T N 3.035 117.596 114.554 0.012 0.000 2.902 170 T HA 0.664 5.017 4.350 0.005 0.000 0.280 170 T C 1.283 175.997 174.700 0.024 0.000 0.992 170 T CA 0.152 62.263 62.100 0.018 0.000 1.015 170 T CB 1.657 70.532 68.868 0.012 0.000 1.044 170 T HN 1.391 nan 8.240 nan 0.000 0.520 171 A N 1.265 124.102 122.820 0.028 0.000 1.908 171 A HA 0.118 4.442 4.320 0.005 0.000 0.218 171 A C 2.609 180.210 177.584 0.028 0.000 1.181 171 A CA 1.993 54.050 52.037 0.033 0.000 0.627 171 A CB -1.555 17.463 19.000 0.030 0.000 0.818 171 A HN 1.260 nan 8.150 nan 0.000 0.445 172 A N -0.272 122.560 122.820 0.020 0.000 1.902 172 A HA -0.173 4.151 4.320 0.005 0.000 0.217 172 A C 1.911 179.500 177.584 0.008 0.000 1.181 172 A CA 1.623 53.669 52.037 0.015 0.000 0.623 172 A CB -0.563 18.444 19.000 0.011 0.000 0.818 172 A HN 0.644 nan 8.150 nan 0.000 0.443 173 E N -0.610 119.592 120.200 0.003 0.000 2.058 173 E HA -0.223 4.130 4.350 0.005 0.000 0.194 173 E C 2.129 178.722 176.600 -0.012 0.000 0.997 173 E CA 1.644 58.037 56.400 -0.012 0.000 0.801 173 E CB -0.300 29.389 29.700 -0.020 0.000 0.746 173 E HN 0.658 nan 8.360 nan 0.000 0.450 174 M N 0.350 119.959 119.600 0.015 0.000 2.099 174 M HA -0.161 4.322 4.480 0.005 0.000 0.262 174 M C 2.144 178.476 176.300 0.053 0.000 1.067 174 M CA 1.372 56.700 55.300 0.045 0.000 1.124 174 M CB -0.258 32.393 32.600 0.085 0.000 1.353 174 M HN 0.051 nan 8.290 nan 0.000 0.410 175 E N 0.681 120.910 120.200 0.048 0.000 2.086 175 E HA -0.241 4.112 4.350 0.005 0.000 0.200 175 E C 1.999 178.615 176.600 0.027 0.000 1.012 175 E CA 1.636 58.065 56.400 0.047 0.000 0.812 175 E CB -0.270 29.451 29.700 0.036 0.000 0.743 175 E HN 0.531 nan 8.360 nan 0.000 0.453 176 A N 0.398 123.218 122.820 0.001 0.000 2.032 176 A HA -0.200 4.123 4.320 0.005 0.000 0.221 176 A C 2.085 179.638 177.584 -0.052 0.000 1.165 176 A CA 1.336 53.361 52.037 -0.019 0.000 0.645 176 A CB -0.430 18.554 19.000 -0.026 0.000 0.807 176 A HN 0.201 nan 8.150 nan 0.000 0.453 177 I N -3.726 116.790 120.570 -0.090 0.000 2.628 177 I HA -0.023 4.151 4.170 0.005 0.000 0.255 177 I C 1.484 177.469 176.117 -0.220 0.000 1.119 177 I CA 0.861 62.017 61.300 -0.240 0.000 1.448 177 I CB 0.210 37.957 38.000 -0.422 0.000 1.133 177 I HN 0.315 nan 8.210 nan 0.000 0.438 178 Y N 0.436 120.751 120.300 0.024 0.000 2.527 178 Y HA 0.430 4.983 4.550 0.005 0.000 0.247 178 Y C 1.180 177.088 175.900 0.014 0.000 1.138 178 Y CA -0.095 58.017 58.100 0.020 0.000 1.228 178 Y CB 0.279 38.755 38.460 0.027 0.000 1.252 178 Y HN 0.174 nan 8.280 nan 0.000 0.531 179 G N 0.543 109.429 108.800 0.143 0.000 2.498 179 G HA2 -0.233 3.730 3.960 0.005 0.000 0.245 179 G HA3 -0.233 3.730 3.960 0.005 0.000 0.245 179 G C -0.405 174.541 174.900 0.078 0.000 1.204 179 G CA -0.560 44.594 45.100 0.089 0.000 0.933 179 G HN 0.030 nan 8.290 nan 0.000 0.574 180 E N 0.752 120.986 120.200 0.056 0.000 2.558 180 E HA 0.097 4.450 4.350 0.005 0.000 0.255 180 E C 0.431 177.060 176.600 0.048 0.000 0.968 180 E CA 0.284 56.711 56.400 0.043 0.000 0.939 180 E CB 0.408 30.125 29.700 0.029 0.000 0.921 180 E HN 0.408 nan 8.360 nan 0.000 0.477 181 L N 4.474 125.725 121.223 0.046 0.000 2.449 181 L HA 0.073 4.416 4.340 0.005 0.000 0.255 181 L C 0.849 177.741 176.870 0.037 0.000 1.167 181 L CA -0.333 54.538 54.840 0.051 0.000 1.090 181 L CB -0.135 41.957 42.059 0.055 0.000 1.385 181 L HN 0.492 nan 8.230 nan 0.000 0.411 182 T N -1.764 112.806 114.554 0.027 0.000 2.860 182 T HA 0.168 4.521 4.350 0.005 0.000 0.299 182 T C -1.608 173.106 174.700 0.024 0.000 1.045 182 T CA -1.387 60.723 62.100 0.018 0.000 1.071 182 T CB 1.098 69.969 68.868 0.004 0.000 0.985 182 T HN 0.140 nan 8.240 nan 0.000 0.537 183 P HA -0.123 nan 4.420 nan 0.000 0.216 183 P C 1.689 179.007 177.300 0.030 0.000 1.153 183 P CA 1.731 64.849 63.100 0.030 0.000 0.858 183 P CB -0.306 31.412 31.700 0.029 0.000 0.789 184 A N -0.275 122.557 122.820 0.021 0.000 1.902 184 A HA -0.223 4.100 4.320 0.005 0.000 0.217 184 A C 2.092 179.676 177.584 -0.001 0.000 1.181 184 A CA 1.846 53.893 52.037 0.017 0.000 0.623 184 A CB -1.048 17.954 19.000 0.004 0.000 0.818 184 A HN 0.153 nan 8.150 nan 0.000 0.443 185 K N -1.041 119.351 120.400 -0.014 0.000 2.211 185 K HA -0.028 4.295 4.320 0.005 0.000 0.203 185 K C 2.123 178.736 176.600 0.022 0.000 1.050 185 K CA 1.131 57.394 56.287 -0.041 0.000 0.945 185 K CB -0.193 32.281 32.500 -0.043 0.000 0.732 185 K HN 0.517 nan 8.250 nan 0.000 0.451 186 M N 0.762 120.392 119.600 0.051 0.000 2.077 186 M HA -0.142 4.342 4.480 0.005 0.000 0.261 186 M C 2.195 178.544 176.300 0.082 0.000 1.070 186 M CA 1.685 57.034 55.300 0.081 0.000 1.125 186 M CB -0.231 32.409 32.600 0.067 0.000 1.339 186 M HN 0.151 nan 8.290 nan 0.000 0.409 187 M N 0.971 120.606 119.600 0.059 0.000 2.080 187 M HA -0.110 4.373 4.480 0.005 0.000 0.260 187 M C 2.118 178.454 176.300 0.060 0.000 1.068 187 M CA 2.450 57.784 55.300 0.057 0.000 1.109 187 M CB -0.849 31.777 32.600 0.044 0.000 1.342 187 M HN 0.335 nan 8.290 nan 0.000 0.405 188 A N -1.314 121.525 122.820 0.031 0.000 1.933 188 A HA -0.167 4.156 4.320 0.005 0.000 0.218 188 A C 2.322 179.933 177.584 0.045 0.000 1.175 188 A CA 2.197 54.236 52.037 0.004 0.000 0.628 188 A CB -1.364 17.584 19.000 -0.087 0.000 0.814 188 A HN 0.627 nan 8.150 nan 0.000 0.444 189 S N -0.365 115.407 115.700 0.121 0.000 2.356 189 S HA -0.105 4.369 4.470 0.005 0.000 0.223 189 S C 1.942 176.745 174.600 0.339 0.000 1.032 189 S CA 1.470 59.853 58.200 0.304 0.000 1.005 189 S CB -0.514 62.930 63.200 0.406 0.000 0.867 189 S HN 0.495 nan 8.310 nan 0.000 0.449 190 L N 0.688 122.055 121.223 0.240 0.000 2.083 190 L HA -0.079 4.264 4.340 0.005 0.000 0.209 190 L C 2.770 179.788 176.870 0.246 0.000 1.083 190 L CA 1.559 56.561 54.840 0.269 0.000 0.752 190 L CB -1.133 41.057 42.059 0.218 0.000 0.899 190 L HN 0.331 nan 8.230 nan 0.000 0.433 191 T N -1.342 113.296 114.554 0.141 0.000 2.857 191 T HA -0.211 4.142 4.350 0.005 0.000 0.266 191 T C 1.903 176.688 174.700 0.142 0.000 1.048 191 T CA 1.024 63.165 62.100 0.069 0.000 1.139 191 T CB -0.079 68.833 68.868 0.073 0.000 0.874 191 T HN 0.314 nan 8.240 nan 0.000 0.455 192 Q N 0.262 120.151 119.800 0.150 0.000 2.124 192 Q HA -0.064 4.279 4.340 0.005 0.000 0.202 192 Q C 2.525 178.709 176.000 0.308 0.000 0.977 192 Q CA 1.274 57.161 55.803 0.139 0.000 0.850 192 Q CB -0.199 28.454 28.738 -0.140 0.000 0.901 192 Q HN 0.558 nan 8.270 nan 0.000 0.429 193 A N 0.620 123.685 122.820 0.408 0.000 1.898 193 A HA -0.113 4.210 4.320 0.005 0.000 0.216 193 A C 2.247 180.052 177.584 0.368 0.000 1.181 193 A CA 1.550 53.775 52.037 0.314 0.000 0.620 193 A CB -0.822 18.233 19.000 0.092 0.000 0.819 193 A HN 0.490 nan 8.150 nan 0.000 0.442 194 A N 0.154 123.218 122.820 0.406 0.000 1.908 194 A HA -0.224 4.099 4.320 0.005 0.000 0.218 194 A C 1.763 179.536 177.584 0.315 0.000 1.181 194 A CA 1.947 54.123 52.037 0.232 0.000 0.627 194 A CB -0.672 18.129 19.000 -0.331 0.000 0.818 194 A HN 0.479 nan 8.150 nan 0.000 0.445 195 D N 0.134 120.755 120.400 0.368 0.000 2.116 195 D HA -0.182 4.461 4.640 0.005 0.000 0.193 195 D C 1.844 178.414 176.300 0.449 0.000 0.998 195 D CA 1.626 55.934 54.000 0.512 0.000 0.836 195 D CB -0.380 40.638 40.800 0.364 0.000 0.951 195 D HN 0.565 nan 8.370 nan 0.000 0.449 196 I N 0.219 120.959 120.570 0.283 0.000 2.202 196 I HA -0.214 3.959 4.170 0.005 0.000 0.242 196 I C 2.381 178.561 176.117 0.104 0.000 1.091 196 I CA 0.798 62.194 61.300 0.161 0.000 1.368 196 I CB -0.100 37.978 38.000 0.131 0.000 1.058 196 I HN -0.044 nan 8.210 nan 0.000 0.410 197 L N 0.205 121.535 121.223 0.178 0.000 2.307 197 L HA -0.101 4.242 4.340 0.005 0.000 0.211 197 L C 2.674 179.602 176.870 0.096 0.000 1.099 197 L CA 0.398 55.321 54.840 0.138 0.000 0.816 197 L CB -0.805 41.408 42.059 0.257 0.000 0.952 197 L HN 0.452 nan 8.230 nan 0.000 0.455 198 H N 0.282 119.369 119.070 0.028 0.000 2.491 198 H HA -0.080 4.479 4.556 0.005 0.000 0.290 198 H C 1.979 177.269 175.328 -0.064 0.000 1.050 198 H CA 1.716 57.755 56.048 -0.015 0.000 1.309 198 H CB -0.843 28.868 29.762 -0.085 0.000 1.392 198 H HN 0.335 nan 8.280 nan 0.000 0.554 199 V N -0.368 119.009 119.914 -0.895 0.000 2.867 199 V HA -0.172 3.952 4.120 0.005 0.000 0.260 199 V C 2.015 178.008 176.094 -0.169 0.000 1.099 199 V CA 1.469 63.301 62.300 -0.780 0.000 1.122 199 V CB -0.641 30.469 31.823 -1.188 0.000 0.708 199 V HN 0.299 nan 8.190 nan 0.000 0.490 200 Q N 0.404 120.146 119.800 -0.096 0.000 2.369 200 Q HA 0.221 4.565 4.340 0.005 0.000 0.206 200 Q C 0.611 176.623 176.000 0.019 0.000 0.963 200 Q CA 0.353 56.149 55.803 -0.013 0.000 0.894 200 Q CB -0.067 28.663 28.738 -0.014 0.000 0.965 200 Q HN 0.617 nan 8.270 nan 0.000 0.475 201 L N 1.501 122.769 121.223 0.075 0.000 2.439 201 L HA -0.009 4.335 4.340 0.005 0.000 0.269 201 L C 1.013 177.904 176.870 0.035 0.000 1.179 201 L CA -0.542 54.346 54.840 0.081 0.000 0.828 201 L CB 0.379 42.540 42.059 0.169 0.000 1.106 201 L HN 0.005 nan 8.230 nan 0.000 0.467 202 D N 1.222 121.607 120.400 -0.024 0.000 2.149 202 D HA -0.170 4.474 4.640 0.005 0.000 0.198 202 D C 1.767 178.007 176.300 -0.100 0.000 0.990 202 D CA 1.412 55.376 54.000 -0.060 0.000 0.839 202 D CB 0.123 40.884 40.800 -0.064 0.000 0.948 202 D HN 0.576 nan 8.370 nan 0.000 0.460 203 E N -0.502 119.586 120.200 -0.187 0.000 2.267 203 E HA -0.166 4.187 4.350 0.005 0.000 0.197 203 E C 0.877 177.162 176.600 -0.525 0.000 0.998 203 E CA 0.787 56.950 56.400 -0.395 0.000 0.830 203 E CB -0.164 29.164 29.700 -0.621 0.000 0.751 203 E HN 0.472 nan 8.360 nan 0.000 0.491 204 Y N -1.596 118.728 120.300 0.040 0.000 2.555 204 Y HA 0.392 4.946 4.550 0.006 0.000 0.259 204 Y C 1.406 177.437 175.900 0.218 0.000 1.179 204 Y CA 0.153 58.315 58.100 0.102 0.000 1.230 204 Y CB 1.147 39.607 38.460 -0.001 0.000 1.146 204 Y HN 0.073 nan 8.280 nan 0.000 0.526 205 G N -1.128 107.778 108.800 0.178 0.000 2.229 205 G HA2 -0.067 3.896 3.960 0.005 0.000 0.189 205 G HA3 -0.067 3.896 3.960 0.005 0.000 0.189 205 G C 0.919 175.682 174.900 -0.228 0.000 1.000 205 G CA -0.225 44.919 45.100 0.074 0.000 0.663 205 G HN 0.921 nan 8.290 nan 0.000 0.493 206 G N -0.695 108.063 108.800 -0.070 0.000 2.225 206 G HA2 -0.234 3.729 3.960 0.005 0.000 0.264 206 G HA3 -0.234 3.729 3.960 0.005 0.000 0.264 206 G C 0.084 174.877 174.900 -0.179 0.000 1.060 206 G CA 0.499 45.521 45.100 -0.130 0.000 0.833 206 G HN 1.285 nan 8.290 nan 0.000 0.498 207 Y N -0.117 120.178 120.300 -0.007 0.000 2.636 207 Y HA 0.356 4.909 4.550 0.006 0.000 0.341 207 Y C 1.805 177.656 175.900 -0.081 0.000 1.169 207 Y CA -0.062 58.036 58.100 -0.003 0.000 1.498 207 Y CB 0.536 39.040 38.460 0.073 0.000 1.362 207 Y HN 0.335 nan 8.280 nan 0.000 0.494 208 R N 0.888 121.349 120.500 -0.064 0.000 2.115 208 R HA -0.056 4.288 4.340 0.005 0.000 0.226 208 R C -0.274 175.838 176.300 -0.313 0.000 1.100 208 R CA 0.830 56.783 56.100 -0.245 0.000 0.980 208 R CB 0.142 30.171 30.300 -0.451 0.000 0.875 208 R HN 0.469 nan 8.270 nan 0.000 0.445 209 H N 0.808 119.933 119.070 0.091 0.000 2.690 209 H HA 0.292 4.851 4.556 0.005 0.000 0.289 209 H C -0.963 174.441 175.328 0.127 0.000 1.089 209 H CA -0.437 55.663 56.048 0.087 0.000 1.299 209 H CB 1.230 31.021 29.762 0.048 0.000 1.405 209 H HN -0.083 nan 8.280 nan 0.000 0.463 210 V N 3.822 123.857 119.914 0.203 0.000 2.656 210 V HA 0.276 4.399 4.120 0.005 0.000 0.307 210 V C -0.096 176.131 176.094 0.222 0.000 1.051 210 V CA -0.896 61.518 62.300 0.190 0.000 0.893 210 V CB 2.718 34.593 31.823 0.087 0.000 0.999 210 V HN 0.426 nan 8.190 nan 0.000 0.426 211 V N 5.056 125.128 119.914 0.264 0.000 2.715 211 V HA 0.759 4.883 4.120 0.005 0.000 0.310 211 V C -0.899 175.237 176.094 0.070 0.000 1.054 211 V CA -0.322 62.098 62.300 0.199 0.000 0.928 211 V CB 2.313 34.316 31.823 0.300 0.000 1.007 211 V HN 0.668 nan 8.190 nan 0.000 0.437 212 V N 8.038 127.934 119.914 -0.030 0.000 2.444 212 V HA 0.522 4.645 4.120 0.005 0.000 0.294 212 V C -2.498 173.476 176.094 -0.200 0.000 1.022 212 V CA -1.572 60.682 62.300 -0.077 0.000 0.850 212 V CB 2.008 33.796 31.823 -0.058 0.000 0.992 212 V HN 0.860 nan 8.190 nan 0.000 0.426 213 P HA 0.512 nan 4.420 nan 0.000 0.293 213 P C -0.895 176.240 177.300 -0.275 0.000 1.300 213 P CA -0.205 62.742 63.100 -0.255 0.000 0.792 213 P CB 1.880 33.502 31.700 -0.129 0.000 0.925 214 V N 0.400 119.988 119.914 -0.544 0.000 3.202 214 V HA 0.923 5.046 4.120 0.005 0.000 0.306 214 V C -0.002 175.602 176.094 -0.817 0.000 1.283 214 V CA -1.079 60.921 62.300 -0.501 0.000 1.065 214 V CB 1.443 33.075 31.823 -0.319 0.000 1.079 214 V HN 0.597 nan 8.190 nan 0.000 0.448 215 G N -0.850 107.723 108.800 -0.378 0.000 2.504 215 G HA2 0.587 4.551 3.960 0.005 0.000 0.288 215 G HA3 0.587 4.551 3.960 0.005 0.000 0.288 215 G C 0.928 175.915 174.900 0.145 0.000 1.182 215 G CA -0.189 44.860 45.100 -0.084 0.000 0.894 215 G HN 1.649 nan 8.290 nan 0.000 0.521 216 A N 0.327 123.322 122.820 0.292 0.000 1.978 216 A HA -0.111 4.212 4.320 0.005 0.000 0.220 216 A C 1.976 179.627 177.584 0.112 0.000 1.170 216 A CA 2.088 54.276 52.037 0.252 0.000 0.636 216 A CB -0.432 18.729 19.000 0.268 0.000 0.810 216 A HN 0.783 nan 8.150 nan 0.000 0.448 217 D N -0.637 119.816 120.400 0.087 0.000 2.350 217 D HA -0.186 4.457 4.640 0.005 0.000 0.216 217 D C 1.269 177.585 176.300 0.026 0.000 0.968 217 D CA 1.136 55.157 54.000 0.035 0.000 0.894 217 D CB -0.305 40.520 40.800 0.041 0.000 0.909 217 D HN 0.659 nan 8.370 nan 0.000 0.520 218 Q N -0.230 119.599 119.800 0.048 0.000 2.247 218 Q HA 0.045 4.389 4.340 0.005 0.000 0.204 218 Q C 0.665 176.685 176.000 0.033 0.000 0.872 218 Q CA -0.063 55.764 55.803 0.040 0.000 0.951 218 Q CB 0.600 29.357 28.738 0.032 0.000 1.099 218 Q HN 0.168 nan 8.270 nan 0.000 0.501 219 D N 1.175 121.592 120.400 0.028 0.000 2.178 219 D HA -0.083 4.560 4.640 0.005 0.000 0.202 219 D C -1.006 175.228 176.300 -0.110 0.000 0.974 219 D CA 0.622 54.628 54.000 0.011 0.000 0.841 219 D CB -0.226 40.574 40.800 0.000 0.000 0.953 219 D HN 0.127 nan 8.370 nan 0.000 0.478 220 P HA -0.189 nan 4.420 nan 0.000 0.215 220 P C 1.206 178.388 177.300 -0.197 0.000 1.153 220 P CA 1.146 64.112 63.100 -0.223 0.000 0.853 220 P CB -0.145 31.413 31.700 -0.237 0.000 0.788 221 H N -0.532 118.399 119.070 -0.232 0.000 2.389 221 H HA -0.077 4.483 4.556 0.005 0.000 0.299 221 H C 1.803 177.071 175.328 -0.100 0.000 1.081 221 H CA 1.053 56.985 56.048 -0.193 0.000 1.345 221 H CB -0.567 29.106 29.762 -0.149 0.000 1.393 221 H HN -0.060 nan 8.280 nan 0.000 0.520 222 L N 1.531 122.710 121.223 -0.072 0.000 2.131 222 L HA -0.124 4.219 4.340 0.005 0.000 0.210 222 L C 2.613 179.405 176.870 -0.129 0.000 1.092 222 L CA 1.369 56.164 54.840 -0.074 0.000 0.759 222 L CB -0.494 41.568 42.059 0.004 0.000 0.903 222 L HN 0.138 nan 8.230 nan 0.000 0.435 223 R N -1.455 118.965 120.500 -0.134 0.000 2.090 223 R HA -0.089 4.254 4.340 0.005 0.000 0.228 223 R C 2.091 178.294 176.300 -0.162 0.000 1.110 223 R CA 1.226 57.261 56.100 -0.109 0.000 0.973 223 R CB -0.494 29.753 30.300 -0.089 0.000 0.869 223 R HN 0.291 nan 8.270 nan 0.000 0.440 224 L N 0.913 121.988 121.223 -0.246 0.000 2.046 224 L HA -0.121 4.222 4.340 0.005 0.000 0.208 224 L C 1.862 178.540 176.870 -0.319 0.000 1.077 224 L CA 1.924 56.601 54.840 -0.272 0.000 0.747 224 L CB -0.649 41.222 42.059 -0.314 0.000 0.896 224 L HN 0.036 nan 8.230 nan 0.000 0.432 225 T N -0.349 113.968 114.554 -0.395 0.000 2.720 225 T HA -0.210 4.143 4.350 0.005 0.000 0.268 225 T C 2.007 176.573 174.700 -0.224 0.000 1.037 225 T CA 1.901 63.809 62.100 -0.321 0.000 1.144 225 T CB -0.230 68.504 68.868 -0.224 0.000 0.864 225 T HN 0.370 nan 8.240 nan 0.000 0.444 226 R N 0.781 121.189 120.500 -0.154 0.000 2.092 226 R HA -0.052 4.291 4.340 0.005 0.000 0.231 226 R C 2.282 178.518 176.300 -0.106 0.000 1.119 226 R CA 1.360 57.403 56.100 -0.095 0.000 0.970 226 R CB -0.226 30.045 30.300 -0.049 0.000 0.864 226 R HN 0.345 nan 8.270 nan 0.000 0.440 227 D N 0.890 121.215 120.400 -0.125 0.000 2.104 227 D HA -0.165 4.478 4.640 0.005 0.000 0.194 227 D C 1.959 178.168 176.300 -0.151 0.000 0.994 227 D CA 1.100 55.031 54.000 -0.114 0.000 0.830 227 D CB -0.260 40.477 40.800 -0.105 0.000 0.959 227 D HN 0.156 nan 8.370 nan 0.000 0.452 228 L N 0.772 121.845 121.223 -0.251 0.000 2.043 228 L HA -0.230 4.113 4.340 0.005 0.000 0.212 228 L C 2.556 179.262 176.870 -0.273 0.000 1.075 228 L CA 1.307 55.923 54.840 -0.374 0.000 0.752 228 L CB -0.466 41.124 42.059 -0.782 0.000 0.891 228 L HN -0.006 nan 8.230 nan 0.000 0.432 229 A N -0.072 122.624 122.820 -0.207 0.000 1.883 229 A HA -0.267 4.056 4.320 0.005 0.000 0.217 229 A C 1.953 179.514 177.584 -0.039 0.000 1.186 229 A CA 2.225 54.213 52.037 -0.082 0.000 0.624 229 A CB -0.622 18.346 19.000 -0.053 0.000 0.822 229 A HN 0.380 nan 8.150 nan 0.000 0.444 230 D N -0.626 119.745 120.400 -0.048 0.000 2.117 230 D HA -0.105 4.538 4.640 0.005 0.000 0.197 230 D C 2.122 178.412 176.300 -0.017 0.000 0.987 230 D CA 1.154 55.139 54.000 -0.025 0.000 0.829 230 D CB -0.353 40.430 40.800 -0.028 0.000 0.961 230 D HN 0.459 nan 8.370 nan 0.000 0.460 231 R N -0.253 120.228 120.500 -0.032 0.000 2.235 231 R HA 0.075 4.418 4.340 0.005 0.000 0.213 231 R C 1.708 178.020 176.300 0.019 0.000 1.059 231 R CA 0.471 56.563 56.100 -0.013 0.000 0.997 231 R CB 0.036 30.319 30.300 -0.029 0.000 0.884 231 R HN 0.142 nan 8.270 nan 0.000 0.462 232 M N 0.404 120.024 119.600 0.034 0.000 2.618 232 M HA 0.144 4.628 4.480 0.005 0.000 0.240 232 M C 0.568 176.900 176.300 0.053 0.000 1.123 232 M CA -0.050 55.297 55.300 0.079 0.000 1.060 232 M CB -0.410 32.281 32.600 0.152 0.000 1.535 232 M HN -0.040 nan 8.290 nan 0.000 0.507 233 A N 0.512 123.351 122.820 0.031 0.000 2.567 233 A HA 0.356 4.679 4.320 0.005 0.000 0.240 233 A C 1.492 179.090 177.584 0.023 0.000 1.053 233 A CA 1.132 53.183 52.037 0.023 0.000 0.755 233 A CB -0.512 18.496 19.000 0.013 0.000 0.978 233 A HN 0.844 nan 8.150 nan 0.000 0.507 234 G N 0.728 109.540 108.800 0.021 0.000 2.234 234 G HA2 -0.240 3.723 3.960 0.005 0.000 0.235 234 G HA3 -0.240 3.723 3.960 0.005 0.000 0.235 234 G C 0.734 175.647 174.900 0.021 0.000 0.997 234 G CA 0.699 45.810 45.100 0.018 0.000 0.623 234 G HN 1.379 nan 8.290 nan 0.000 0.514 235 V N -0.867 119.065 119.914 0.030 0.000 2.854 235 V HA 0.635 4.758 4.120 0.005 0.000 0.236 235 V C 0.891 177.004 176.094 0.031 0.000 1.157 235 V CA 1.190 63.509 62.300 0.032 0.000 1.187 235 V CB 1.233 33.084 31.823 0.046 0.000 0.949 235 V HN 0.942 nan 8.190 nan 0.000 0.488 236 V N 0.651 120.591 119.914 0.044 0.000 2.891 236 V HA 0.520 4.643 4.120 0.005 0.000 0.304 236 V C -1.759 174.361 176.094 0.044 0.000 1.171 236 V CA -0.533 61.791 62.300 0.040 0.000 0.943 236 V CB 2.362 34.213 31.823 0.046 0.000 1.037 236 V HN 0.340 nan 8.190 nan 0.000 0.427 237 E N 6.069 126.285 120.200 0.026 0.000 2.152 237 E HA 0.526 4.879 4.350 0.005 0.000 0.285 237 E C -0.968 175.642 176.600 0.016 0.000 1.043 237 E CA 0.052 56.463 56.400 0.018 0.000 0.839 237 E CB 1.294 30.997 29.700 0.004 0.000 1.069 237 E HN 0.595 nan 8.360 nan 0.000 0.399 238 L N 1.867 123.102 121.223 0.021 0.000 2.381 238 L HA 0.382 4.725 4.340 0.005 0.000 0.268 238 L C 0.369 177.237 176.870 -0.003 0.000 0.997 238 L CA -0.877 53.973 54.840 0.017 0.000 0.818 238 L CB 2.142 44.233 42.059 0.053 0.000 1.310 238 L HN 0.389 nan 8.230 nan 0.000 0.416 239 E N 2.546 122.732 120.200 -0.023 0.000 2.277 239 E HA 0.290 4.643 4.350 0.005 0.000 0.274 239 E C -0.549 176.051 176.600 0.000 0.000 1.022 239 E CA -0.742 55.647 56.400 -0.020 0.000 0.853 239 E CB 1.043 30.705 29.700 -0.064 0.000 1.086 239 E HN 0.406 nan 8.360 nan 0.000 0.397 240 R N 4.211 124.718 120.500 0.013 0.000 2.484 240 R HA 0.119 4.462 4.340 0.005 0.000 0.293 240 R C -1.911 174.415 176.300 0.042 0.000 1.023 240 R CA -1.166 54.943 56.100 0.016 0.000 1.037 240 R CB 0.154 30.467 30.300 0.022 0.000 0.951 240 R HN 0.450 nan 8.270 nan 0.000 0.418 241 P HA 0.073 nan 4.420 nan 0.000 0.275 241 P C -0.836 176.516 177.300 0.087 0.000 1.227 241 P CA -0.185 62.953 63.100 0.063 0.000 0.781 241 P CB 1.126 32.850 31.700 0.041 0.000 0.906 242 A N 3.016 125.918 122.820 0.136 0.000 2.272 242 A HA 0.615 4.938 4.320 0.005 0.000 0.275 242 A C 0.259 177.894 177.584 0.084 0.000 1.096 242 A CA -0.066 52.075 52.037 0.175 0.000 0.822 242 A CB 0.004 19.190 19.000 0.310 0.000 1.088 242 A HN 0.663 nan 8.150 nan 0.000 0.495 243 S N -0.916 114.805 115.700 0.035 0.000 2.556 243 S HA 0.779 5.252 4.470 0.005 0.000 0.271 243 S C -0.564 173.856 174.600 -0.301 0.000 1.135 243 S CA -0.093 57.977 58.200 -0.216 0.000 0.858 243 S CB 1.393 64.368 63.200 -0.375 0.000 1.114 243 S HN 1.519 nan 8.310 nan 0.000 0.468 244 T N -0.737 113.496 114.554 -0.535 0.000 2.908 244 T HA 0.750 5.103 4.350 0.005 0.000 0.290 244 T C -1.620 172.615 174.700 -0.775 0.000 1.034 244 T CA -0.634 61.197 62.100 -0.448 0.000 1.010 244 T CB 0.905 69.519 68.868 -0.423 0.000 1.068 244 T HN 0.617 nan 8.240 nan 0.000 0.481 245 Y N 1.596 121.630 120.300 -0.443 0.000 2.361 245 Y HA 0.452 5.005 4.550 0.005 0.000 0.337 245 Y C 0.652 176.111 175.900 -0.734 0.000 0.965 245 Y CA -0.959 56.737 58.100 -0.672 0.000 1.091 245 Y CB 1.558 39.499 38.460 -0.865 0.000 1.182 245 Y HN 0.832 nan 8.280 nan 0.000 0.450 246 H N 0.433 119.429 119.070 -0.123 0.000 2.573 246 H HA 0.596 5.155 4.556 0.006 0.000 0.351 246 H C -1.257 174.329 175.328 0.430 0.000 1.163 246 H CA -1.401 54.685 56.048 0.063 0.000 1.205 246 H CB 1.912 31.656 29.762 -0.029 0.000 1.605 246 H HN 0.511 nan 8.280 nan 0.000 0.525 247 K N 2.137 122.956 120.400 0.698 0.000 2.298 247 K HA 0.174 4.497 4.320 0.005 0.000 0.280 247 K C -0.484 176.392 176.600 0.459 0.000 1.032 247 K CA -0.722 55.887 56.287 0.538 0.000 0.958 247 K CB 0.752 33.490 32.500 0.396 0.000 0.978 247 K HN 0.216 nan 8.250 nan 0.000 0.472 248 L N 2.515 123.924 121.223 0.310 0.000 2.426 248 L HA 0.068 4.411 4.340 0.005 0.000 0.271 248 L C 0.664 177.520 176.870 -0.024 0.000 1.169 248 L CA 0.350 55.288 54.840 0.164 0.000 0.836 248 L CB 0.296 42.412 42.059 0.095 0.000 1.112 248 L HN 0.561 nan 8.230 nan 0.000 0.465 249 Q N 4.908 124.570 119.800 -0.229 0.000 2.296 249 Q HA 0.249 4.592 4.340 0.005 0.000 0.262 249 Q C -2.181 173.618 176.000 -0.334 0.000 0.981 249 Q CA -1.636 53.816 55.803 -0.586 0.000 0.905 249 Q CB 0.973 29.263 28.738 -0.746 0.000 1.186 249 Q HN 0.364 nan 8.270 nan 0.000 0.399 250 P HA 0.103 nan 4.420 nan 0.000 0.274 250 P C -0.144 177.020 177.300 -0.226 0.000 1.231 250 P CA -0.210 62.743 63.100 -0.244 0.000 0.790 250 P CB 0.656 32.202 31.700 -0.256 0.000 0.951 251 G N 1.107 109.794 108.800 -0.188 0.000 2.716 251 G HA2 0.082 4.046 3.960 0.005 0.000 0.251 251 G HA3 0.082 4.046 3.960 0.005 0.000 0.251 251 G C 1.070 175.876 174.900 -0.155 0.000 1.224 251 G CA -0.642 44.346 45.100 -0.186 0.000 0.891 251 G HN 0.496 nan 8.290 nan 0.000 0.561 252 L N -0.014 121.118 121.223 -0.151 0.000 2.362 252 L HA -0.011 4.333 4.340 0.005 0.000 0.219 252 L C 1.869 178.687 176.870 -0.086 0.000 1.134 252 L CA 1.158 55.927 54.840 -0.118 0.000 0.807 252 L CB -0.246 41.740 42.059 -0.121 0.000 0.927 252 L HN 0.682 nan 8.230 nan 0.000 0.447 253 D N -1.231 119.117 120.400 -0.086 0.000 2.349 253 D HA 0.081 4.724 4.640 0.005 0.000 0.214 253 D C 1.502 177.763 176.300 -0.064 0.000 1.063 253 D CA 0.624 54.586 54.000 -0.064 0.000 0.847 253 D CB 0.264 41.030 40.800 -0.055 0.000 0.933 253 D HN 0.165 nan 8.370 nan 0.000 0.513 254 G N 0.195 108.945 108.800 -0.083 0.000 2.205 254 G HA2 -0.331 3.632 3.960 0.005 0.000 0.261 254 G HA3 -0.331 3.632 3.960 0.005 0.000 0.261 254 G C 0.351 175.201 174.900 -0.084 0.000 0.980 254 G CA 0.094 45.144 45.100 -0.084 0.000 0.632 254 G HN 0.476 nan 8.290 nan 0.000 0.533 255 R N 0.190 120.643 120.500 -0.079 0.000 2.573 255 R HA 0.542 4.886 4.340 0.005 0.000 0.272 255 R C 0.595 176.839 176.300 -0.092 0.000 1.009 255 R CA -0.810 55.246 56.100 -0.074 0.000 1.059 255 R CB 0.877 31.145 30.300 -0.055 0.000 1.112 255 R HN 0.176 nan 8.270 nan 0.000 0.517 256 K N 1.705 122.057 120.400 -0.080 0.000 2.547 256 K HA -0.174 4.150 4.320 0.005 0.000 0.275 256 K C 0.027 176.559 176.600 -0.114 0.000 1.001 256 K CA 0.605 56.841 56.287 -0.085 0.000 1.111 256 K CB 0.315 32.785 32.500 -0.049 0.000 0.832 256 K HN 0.441 nan 8.250 nan 0.000 0.485 257 M N 3.756 123.257 119.600 -0.165 0.000 2.184 257 M HA 0.029 4.513 4.480 0.005 0.000 0.351 257 M C -0.743 175.380 176.300 -0.295 0.000 1.395 257 M CA 0.651 55.780 55.300 -0.284 0.000 1.117 257 M CB 0.653 33.041 32.600 -0.353 0.000 1.708 257 M HN 0.475 nan 8.290 nan 0.000 0.468 258 S N 2.546 118.106 115.700 -0.234 0.000 2.548 258 S HA 0.292 4.765 4.470 0.005 0.000 0.276 258 S C 0.465 175.168 174.600 0.171 0.000 1.129 258 S CA -0.544 57.649 58.200 -0.011 0.000 0.931 258 S CB 1.887 65.108 63.200 0.036 0.000 1.068 258 S HN 0.837 nan 8.310 nan 0.000 0.480 259 S N 2.874 118.848 115.700 0.457 0.000 2.440 259 S HA -0.119 4.355 4.470 0.005 0.000 0.238 259 S C 2.071 176.879 174.600 0.346 0.000 1.010 259 S CA 2.229 60.772 58.200 0.573 0.000 0.972 259 S CB -0.601 62.857 63.200 0.430 0.000 0.774 259 S HN 0.910 nan 8.310 nan 0.000 0.501 260 S N 0.782 116.611 115.700 0.215 0.000 2.383 260 S HA -0.013 4.460 4.470 0.005 0.000 0.227 260 S C 1.254 175.930 174.600 0.126 0.000 1.026 260 S CA 0.564 58.849 58.200 0.141 0.000 0.981 260 S CB -0.231 63.027 63.200 0.095 0.000 0.818 260 S HN 0.563 nan 8.310 nan 0.000 0.472 261 R N 1.310 121.875 120.500 0.109 0.000 2.860 261 R HA 0.377 4.720 4.340 0.005 0.000 0.282 261 R C -2.378 173.954 176.300 0.053 0.000 1.408 261 R CA -1.976 54.160 56.100 0.060 0.000 1.636 261 R CB 0.883 31.193 30.300 0.017 0.000 1.187 261 R HN 0.289 nan 8.270 nan 0.000 0.611 262 P HA -0.093 nan 4.420 nan 0.000 0.220 262 P C 0.342 177.633 177.300 -0.014 0.000 1.148 262 P CA 0.776 63.985 63.100 0.182 0.000 0.803 262 P CB 0.359 32.256 31.700 0.327 0.000 0.782 263 D N -1.084 119.313 120.400 -0.006 0.000 2.219 263 D HA -0.032 4.611 4.640 0.005 0.000 0.205 263 D C 1.185 177.429 176.300 -0.094 0.000 0.970 263 D CA 1.066 55.042 54.000 -0.041 0.000 0.851 263 D CB -0.266 40.525 40.800 -0.015 0.000 0.943 263 D HN 0.047 nan 8.370 nan 0.000 0.488 264 S N -0.839 114.792 115.700 -0.115 0.000 2.572 264 S HA 0.091 4.564 4.470 0.005 0.000 0.228 264 S C 0.321 174.785 174.600 -0.227 0.000 0.963 264 S CA -0.215 57.898 58.200 -0.145 0.000 0.939 264 S CB 0.487 63.619 63.200 -0.113 0.000 0.804 264 S HN 0.274 nan 8.310 nan 0.000 0.480 265 T N 0.068 114.429 114.554 -0.322 0.000 2.879 265 T HA 0.551 4.905 4.350 0.005 0.000 0.290 265 T C -0.425 173.922 174.700 -0.587 0.000 0.993 265 T CA -0.796 61.023 62.100 -0.469 0.000 0.975 265 T CB 0.961 69.470 68.868 -0.598 0.000 0.981 265 T HN -0.062 nan 8.240 nan 0.000 0.439 266 I N 3.822 124.185 120.570 -0.345 0.000 2.452 266 I HA 0.246 4.420 4.170 0.005 0.000 0.287 266 I C -0.163 175.942 176.117 -0.021 0.000 1.079 266 I CA -0.493 60.704 61.300 -0.171 0.000 1.387 266 I CB -0.669 37.302 38.000 -0.047 0.000 1.404 266 I HN 0.591 nan 8.210 nan 0.000 0.522 267 F N 5.499 125.614 119.950 0.275 0.000 2.375 267 F HA 0.200 4.731 4.527 0.007 0.000 0.333 267 F C 1.237 177.201 175.800 0.273 0.000 1.104 267 F CA -0.675 57.489 58.000 0.273 0.000 1.149 267 F CB 0.503 39.622 39.000 0.198 0.000 1.190 267 F HN 0.241 nan 8.300 nan 0.000 0.533 268 L N 1.213 122.687 121.223 0.419 0.000 2.265 268 L HA -0.158 4.185 4.340 0.005 0.000 0.215 268 L C 2.212 179.228 176.870 0.243 0.000 1.117 268 L CA 1.723 56.700 54.840 0.227 0.000 0.782 268 L CB -1.060 41.006 42.059 0.012 0.000 0.914 268 L HN 0.850 nan 8.230 nan 0.000 0.441 269 T N -5.541 109.167 114.554 0.257 0.000 3.086 269 T HA 0.085 4.438 4.350 0.005 0.000 0.250 269 T C 0.550 175.373 174.700 0.205 0.000 1.074 269 T CA -0.497 61.714 62.100 0.184 0.000 0.988 269 T CB -0.388 68.542 68.868 0.103 0.000 0.988 269 T HN -0.004 nan 8.240 nan 0.000 0.530 270 D N 4.191 124.761 120.400 0.284 0.000 2.487 270 D HA 0.206 4.849 4.640 0.005 0.000 0.243 270 D C -2.278 174.152 176.300 0.216 0.000 1.154 270 D CA -1.372 52.785 54.000 0.262 0.000 0.876 270 D CB 0.955 41.928 40.800 0.289 0.000 1.161 270 D HN 0.238 nan 8.370 nan 0.000 0.478 271 P HA 0.044 nan 4.420 nan 0.000 0.270 271 P C -1.778 175.641 177.300 0.197 0.000 1.223 271 P CA -0.953 62.240 63.100 0.155 0.000 0.785 271 P CB 0.245 32.010 31.700 0.107 0.000 0.923 272 P HA -0.182 nan 4.420 nan 0.000 0.216 272 P C 1.376 178.757 177.300 0.135 0.000 1.153 272 P CA 1.530 64.864 63.100 0.391 0.000 0.848 272 P CB 0.071 32.017 31.700 0.411 0.000 0.787 273 E N -0.042 120.179 120.200 0.035 0.000 2.077 273 E HA -0.120 4.233 4.350 0.005 0.000 0.193 273 E C 1.937 178.476 176.600 -0.102 0.000 0.989 273 E CA 1.054 57.397 56.400 -0.095 0.000 0.800 273 E CB -0.306 29.361 29.700 -0.054 0.000 0.746 273 E HN -0.081 nan 8.360 nan 0.000 0.452 274 V N 1.089 121.001 119.914 -0.003 0.000 2.295 274 V HA -0.258 3.865 4.120 0.005 0.000 0.246 274 V C 2.427 178.535 176.094 0.024 0.000 1.049 274 V CA 1.831 64.144 62.300 0.023 0.000 1.024 274 V CB -0.790 31.085 31.823 0.088 0.000 0.648 274 V HN 0.447 nan 8.190 nan 0.000 0.447 275 A N 0.009 122.883 122.820 0.090 0.000 1.930 275 A HA -0.242 4.081 4.320 0.005 0.000 0.217 275 A C 2.395 179.994 177.584 0.026 0.000 1.175 275 A CA 2.003 54.134 52.037 0.157 0.000 0.627 275 A CB -0.553 18.694 19.000 0.412 0.000 0.815 275 A HN 0.492 nan 8.150 nan 0.000 0.443 276 R N -0.224 120.044 120.500 -0.387 0.000 2.081 276 R HA -0.155 4.188 4.340 0.005 0.000 0.235 276 R C 1.782 177.960 176.300 -0.204 0.000 1.131 276 R CA 1.813 57.458 56.100 -0.758 0.000 0.960 276 R CB -0.272 29.116 30.300 -1.519 0.000 0.856 276 R HN 0.509 nan 8.270 nan 0.000 0.436 277 N N 0.727 119.318 118.700 -0.182 0.000 2.142 277 N HA -0.135 4.608 4.740 0.005 0.000 0.186 277 N C 1.401 176.918 175.510 0.012 0.000 1.023 277 N CA 1.324 54.333 53.050 -0.069 0.000 0.852 277 N CB -0.089 38.349 38.487 -0.082 0.000 0.998 277 N HN 0.294 nan 8.380 nan 0.000 0.424 278 K N 0.427 120.825 120.400 -0.003 0.000 2.063 278 K HA -0.112 4.211 4.320 0.005 0.000 0.208 278 K C 1.897 178.498 176.600 0.001 0.000 1.048 278 K CA 0.731 57.014 56.287 -0.007 0.000 0.928 278 K CB -0.297 32.185 32.500 -0.030 0.000 0.713 278 K HN 0.035 nan 8.250 nan 0.000 0.442 279 L N 0.383 121.626 121.223 0.034 0.000 2.046 279 L HA -0.121 4.222 4.340 0.005 0.000 0.208 279 L C 1.873 178.721 176.870 -0.036 0.000 1.077 279 L CA 1.643 56.489 54.840 0.010 0.000 0.747 279 L CB -0.403 41.720 42.059 0.107 0.000 0.896 279 L HN 0.032 nan 8.230 nan 0.000 0.432 280 F N -0.388 119.524 119.950 -0.063 0.000 2.502 280 F HA -0.047 4.474 4.527 -0.008 0.000 0.298 280 F C 2.308 178.082 175.800 -0.044 0.000 1.111 280 F CA 0.860 58.827 58.000 -0.054 0.000 1.445 280 F CB -0.213 38.733 39.000 -0.089 0.000 1.081 280 F HN 0.018 nan 8.300 nan 0.000 0.558 281 R N -0.071 120.481 120.500 0.086 0.000 2.310 281 R HA 0.252 4.595 4.340 0.005 0.000 0.202 281 R C 0.838 177.133 176.300 -0.008 0.000 0.933 281 R CA 0.129 56.248 56.100 0.032 0.000 1.054 281 R CB -0.162 30.149 30.300 0.019 0.000 0.985 281 R HN 0.078 nan 8.270 nan 0.000 0.489 282 A N 1.390 124.189 122.820 -0.035 0.000 2.531 282 A HA 0.098 4.421 4.320 0.005 0.000 0.236 282 A C 0.227 177.787 177.584 -0.040 0.000 1.062 282 A CA -0.160 51.846 52.037 -0.052 0.000 0.760 282 A CB 0.133 19.089 19.000 -0.073 0.000 0.995 282 A HN 0.227 nan 8.150 nan 0.000 0.501 283 L N 2.287 123.489 121.223 -0.034 0.000 2.453 283 L HA 0.279 4.623 4.340 0.005 0.000 0.272 283 L C 1.141 178.005 176.870 -0.010 0.000 1.182 283 L CA 0.082 54.908 54.840 -0.022 0.000 0.858 283 L CB 0.094 42.140 42.059 -0.023 0.000 1.120 283 L HN 0.960 nan 8.230 nan 0.000 0.474 284 T N -1.378 113.173 114.554 -0.006 0.000 2.910 284 T HA 0.469 4.822 4.350 0.005 0.000 0.287 284 T C 0.692 175.398 174.700 0.010 0.000 1.050 284 T CA -0.292 61.812 62.100 0.007 0.000 1.011 284 T CB 1.794 70.655 68.868 -0.011 0.000 1.195 284 T HN 0.595 nan 8.240 nan 0.000 0.540 285 G N -0.286 108.522 108.800 0.014 0.000 3.424 285 G HA2 0.490 4.454 3.960 0.005 0.000 0.263 285 G HA3 0.490 4.454 3.960 0.005 0.000 0.263 285 G C 0.601 175.485 174.900 -0.026 0.000 1.310 285 G CA -0.283 44.814 45.100 -0.005 0.000 1.089 285 G HN 1.015 nan 8.290 nan 0.000 0.534 286 G N -0.054 108.732 108.800 -0.023 0.000 2.621 286 G HA2 0.542 4.505 3.960 0.005 0.000 0.271 286 G HA3 0.542 4.505 3.960 0.005 0.000 0.271 286 G C 0.116 175.001 174.900 -0.024 0.000 1.236 286 G CA -0.670 44.413 45.100 -0.028 0.000 0.958 286 G HN 0.275 nan 8.290 nan 0.000 0.512 287 R N -1.295 119.190 120.500 -0.024 0.000 3.029 287 R HA 0.561 4.904 4.340 0.005 0.000 0.239 287 R C 1.526 177.817 176.300 -0.015 0.000 1.351 287 R CA -0.256 55.832 56.100 -0.021 0.000 1.052 287 R CB 0.614 30.899 30.300 -0.026 0.000 1.354 287 R HN 0.504 nan 8.270 nan 0.000 0.499 288 A N 0.659 123.471 122.820 -0.014 0.000 1.896 288 A HA -0.190 4.133 4.320 0.005 0.000 0.220 288 A C 0.844 178.424 177.584 -0.008 0.000 1.206 288 A CA 2.579 54.610 52.037 -0.010 0.000 0.647 288 A CB -0.643 18.351 19.000 -0.010 0.000 0.828 288 A HN 0.787 nan 8.150 nan 0.000 0.455 289 T N -6.960 107.589 114.554 -0.009 0.000 2.802 289 T HA 0.632 4.985 4.350 0.005 0.000 0.311 289 T C 0.750 175.445 174.700 -0.008 0.000 1.405 289 T CA 0.145 62.241 62.100 -0.006 0.000 1.016 289 T CB 1.166 70.031 68.868 -0.006 0.000 1.352 289 T HN 1.072 nan 8.240 nan 0.000 0.498 290 A N 0.789 123.606 122.820 -0.004 0.000 1.896 290 A HA -0.212 4.111 4.320 0.005 0.000 0.220 290 A C 2.147 179.725 177.584 -0.010 0.000 1.206 290 A CA 2.410 54.444 52.037 -0.005 0.000 0.647 290 A CB -1.164 17.837 19.000 0.000 0.000 0.828 290 A HN 0.961 nan 8.150 nan 0.000 0.455 291 E N -0.645 119.550 120.200 -0.009 0.000 2.049 291 E HA -0.243 4.110 4.350 0.005 0.000 0.198 291 E C 2.060 178.651 176.600 -0.015 0.000 1.007 291 E CA 1.668 58.061 56.400 -0.011 0.000 0.809 291 E CB -0.268 29.427 29.700 -0.008 0.000 0.749 291 E HN 0.627 nan 8.360 nan 0.000 0.450 292 E N 0.282 120.473 120.200 -0.016 0.000 2.152 292 E HA -0.185 4.168 4.350 0.005 0.000 0.192 292 E C 2.034 178.618 176.600 -0.027 0.000 0.983 292 E CA 0.901 57.289 56.400 -0.020 0.000 0.818 292 E CB -0.026 29.663 29.700 -0.018 0.000 0.758 292 E HN 0.220 nan 8.360 nan 0.000 0.467 293 Q N 0.862 120.645 119.800 -0.027 0.000 2.084 293 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 293 Q C 2.123 178.098 176.000 -0.041 0.000 0.978 293 Q CA 1.695 57.476 55.803 -0.036 0.000 0.844 293 Q CB -0.099 28.620 28.738 -0.032 0.000 0.898 293 Q HN 0.033 nan 8.270 nan 0.000 0.426 294 R N -0.438 120.043 120.500 -0.032 0.000 2.105 294 R HA -0.159 4.184 4.340 0.005 0.000 0.239 294 R C 2.404 178.682 176.300 -0.037 0.000 1.135 294 R CA 1.819 57.899 56.100 -0.033 0.000 0.967 294 R CB -0.217 30.068 30.300 -0.024 0.000 0.861 294 R HN 0.336 nan 8.270 nan 0.000 0.442 295 R N 0.079 120.559 120.500 -0.033 0.000 2.062 295 R HA -0.065 4.278 4.340 0.005 0.000 0.231 295 R C 1.714 177.989 176.300 -0.042 0.000 1.136 295 R CA 1.613 57.693 56.100 -0.033 0.000 0.948 295 R CB -0.413 29.871 30.300 -0.027 0.000 0.845 295 R HN 0.220 nan 8.270 nan 0.000 0.430 296 L N -0.181 121.014 121.223 -0.046 0.000 2.354 296 L HA 0.312 4.656 4.340 0.005 0.000 0.212 296 L C 0.931 177.756 176.870 -0.075 0.000 1.091 296 L CA 0.471 55.279 54.840 -0.054 0.000 0.828 296 L CB 0.192 42.222 42.059 -0.048 0.000 0.973 296 L HN 0.719 nan 8.230 nan 0.000 0.461 297 G N -0.823 107.930 108.800 -0.078 0.000 2.693 297 G HA2 -0.115 3.848 3.960 0.005 0.000 0.226 297 G HA3 -0.115 3.848 3.960 0.005 0.000 0.226 297 G C 0.017 174.853 174.900 -0.106 0.000 1.354 297 G CA -0.540 44.498 45.100 -0.104 0.000 0.873 297 G HN 0.481 nan 8.290 nan 0.000 0.562 298 G N -2.382 106.334 108.800 -0.140 0.000 2.820 298 G HA2 0.734 4.697 3.960 0.005 0.000 0.291 298 G HA3 0.734 4.697 3.960 0.005 0.000 0.291 298 G C -0.725 174.080 174.900 -0.158 0.000 1.323 298 G CA 0.208 45.231 45.100 -0.128 0.000 1.055 298 G HN 1.546 nan 8.290 nan 0.000 0.520 299 V N 1.529 121.372 119.914 -0.119 0.000 2.276 299 V HA 0.233 4.356 4.120 0.005 0.000 0.268 299 V C -1.701 174.341 176.094 -0.088 0.000 1.032 299 V CA -0.955 61.282 62.300 -0.105 0.000 0.810 299 V CB 1.537 33.332 31.823 -0.047 0.000 1.060 299 V HN 0.495 nan 8.190 nan 0.000 0.446 300 P HA -0.095 nan 4.420 nan 0.000 0.218 300 P C 1.394 178.720 177.300 0.043 0.000 1.149 300 P CA 0.938 63.899 63.100 -0.232 0.000 0.817 300 P CB 0.454 31.701 31.700 -0.754 0.000 0.785 301 E N -0.613 119.651 120.200 0.107 0.000 2.233 301 E HA -0.150 4.203 4.350 0.005 0.000 0.199 301 E C 1.475 178.271 176.600 0.326 0.000 1.004 301 E CA 1.380 57.932 56.400 0.252 0.000 0.819 301 E CB -0.766 29.035 29.700 0.169 0.000 0.738 301 E HN 0.266 nan 8.360 nan 0.000 0.478 302 V N -3.008 117.033 119.914 0.210 0.000 3.214 302 V HA 0.327 4.451 4.120 0.005 0.000 0.330 302 V C 0.126 176.313 176.094 0.155 0.000 1.403 302 V CA -0.767 61.623 62.300 0.150 0.000 1.143 302 V CB -0.043 31.818 31.823 0.064 0.000 1.098 302 V HN 0.199 nan 8.190 nan 0.000 0.463 303 C N 1.731 121.194 119.300 0.272 0.000 2.281 303 C HA 0.684 5.147 4.460 0.005 0.000 0.325 303 C C 2.073 177.258 174.990 0.326 0.000 1.282 303 C CA 0.503 59.650 59.018 0.214 0.000 1.640 303 C CB 1.064 28.909 27.740 0.174 0.000 2.288 303 C HN 0.741 nan 8.230 nan 0.000 0.507 304 S N 3.825 119.615 115.700 0.150 0.000 2.489 304 S HA -0.072 4.401 4.470 0.005 0.000 0.228 304 S C 1.301 175.945 174.600 0.073 0.000 0.995 304 S CA 1.211 59.468 58.200 0.095 0.000 0.934 304 S CB -0.220 62.967 63.200 -0.022 0.000 0.771 304 S HN 0.728 nan 8.310 nan 0.000 0.522 305 V N 0.674 120.629 119.914 0.068 0.000 2.323 305 V HA -0.074 4.049 4.120 0.005 0.000 0.244 305 V C 2.212 178.345 176.094 0.064 0.000 1.041 305 V CA 1.775 64.089 62.300 0.024 0.000 1.025 305 V CB -1.043 30.776 31.823 -0.007 0.000 0.656 305 V HN 0.616 nan 8.190 nan 0.000 0.451 306 Y N 1.199 121.509 120.300 0.015 0.000 2.181 306 Y HA -0.276 4.277 4.550 0.004 0.000 0.288 306 Y C 2.557 178.431 175.900 -0.045 0.000 1.146 306 Y CA 2.122 60.213 58.100 -0.015 0.000 1.164 306 Y CB -0.505 37.934 38.460 -0.034 0.000 0.982 306 Y HN 0.426 nan 8.280 nan 0.000 0.515 307 H N -1.492 117.574 119.070 -0.007 0.000 2.423 307 H HA -0.164 4.394 4.556 0.004 0.000 0.297 307 H C 2.241 177.542 175.328 -0.045 0.000 1.075 307 H CA 1.733 57.757 56.048 -0.041 0.000 1.342 307 H CB -0.110 29.633 29.762 -0.031 0.000 1.395 307 H HN 0.269 nan 8.280 nan 0.000 0.530 308 M N 0.409 120.022 119.600 0.022 0.000 2.080 308 M HA -0.175 4.309 4.480 0.005 0.000 0.260 308 M C 1.356 177.649 176.300 -0.012 0.000 1.068 308 M CA 1.349 56.647 55.300 -0.002 0.000 1.109 308 M CB -0.487 32.051 32.600 -0.104 0.000 1.342 308 M HN 0.303 nan 8.290 nan 0.000 0.405 309 D N 0.224 120.562 120.400 -0.104 0.000 2.123 309 D HA -0.146 4.498 4.640 0.005 0.000 0.196 309 D C 2.029 178.207 176.300 -0.204 0.000 0.992 309 D CA 1.016 54.928 54.000 -0.147 0.000 0.833 309 D CB -0.332 40.369 40.800 -0.164 0.000 0.954 309 D HN 0.227 nan 8.370 nan 0.000 0.455 310 L N -0.550 120.485 121.223 -0.312 0.000 2.093 310 L HA -0.145 4.198 4.340 0.005 0.000 0.208 310 L C 1.902 178.712 176.870 -0.100 0.000 1.085 310 L CA 1.455 56.124 54.840 -0.284 0.000 0.755 310 L CB -0.297 41.519 42.059 -0.405 0.000 0.904 310 L HN -0.006 nan 8.230 nan 0.000 0.435 311 Y N -1.968 118.226 120.300 -0.176 0.000 2.448 311 Y HA 0.014 4.568 4.550 0.006 0.000 0.289 311 Y C 2.170 177.793 175.900 -0.461 0.000 1.114 311 Y CA 1.112 59.040 58.100 -0.286 0.000 1.235 311 Y CB 0.197 38.428 38.460 -0.381 0.000 1.045 311 Y HN 0.290 nan 8.280 nan 0.000 0.554 312 H N -3.038 116.152 119.070 0.200 0.000 2.006 312 H HA 0.241 4.800 4.556 0.005 0.000 0.189 312 H C 1.815 177.108 175.328 -0.058 0.000 0.887 312 H CA 0.363 56.479 56.048 0.115 0.000 0.958 312 H CB -0.008 29.837 29.762 0.140 0.000 1.163 312 H HN 0.114 nan 8.280 nan 0.000 0.364 313 L N 0.709 121.951 121.223 0.032 0.000 2.341 313 L HA 0.150 4.493 4.340 0.005 0.000 0.214 313 L C 0.551 177.365 176.870 -0.094 0.000 1.115 313 L CA 0.834 55.648 54.840 -0.044 0.000 0.820 313 L CB 0.035 42.062 42.059 -0.054 0.000 0.944 313 L HN 0.015 nan 8.230 nan 0.000 0.452 314 M N 0.704 120.205 119.600 -0.164 0.000 2.236 314 M HA 0.226 4.709 4.480 0.005 0.000 0.228 314 M C -1.753 174.310 176.300 -0.395 0.000 0.906 314 M CA -1.354 53.829 55.300 -0.195 0.000 0.761 314 M CB 1.562 34.092 32.600 -0.117 0.000 1.439 314 M HN -0.235 nan 8.290 nan 0.000 0.394 315 P HA -0.126 nan 4.420 nan 0.000 0.222 315 P C -0.072 176.938 177.300 -0.484 0.000 1.147 315 P CA 1.185 63.768 63.100 -0.862 0.000 0.790 315 P CB -0.115 31.291 31.700 -0.489 0.000 0.780 316 D N 0.161 120.416 120.400 -0.242 0.000 2.325 316 D HA 0.017 4.661 4.640 0.005 0.000 0.251 316 D C 0.884 177.163 176.300 -0.035 0.000 1.196 316 D CA -0.227 53.714 54.000 -0.099 0.000 0.866 316 D CB 0.362 41.133 40.800 -0.049 0.000 1.101 316 D HN -0.235 nan 8.370 nan 0.000 0.476 317 D N 2.876 123.302 120.400 0.044 0.000 2.123 317 D HA -0.125 4.519 4.640 0.005 0.000 0.196 317 D C 2.127 178.550 176.300 0.206 0.000 0.992 317 D CA 1.265 55.407 54.000 0.238 0.000 0.833 317 D CB -0.354 40.672 40.800 0.375 0.000 0.954 317 D HN 0.649 nan 8.370 nan 0.000 0.455 318 G N 0.467 109.334 108.800 0.112 0.000 2.440 318 G HA2 -0.311 3.652 3.960 0.005 0.000 0.218 318 G HA3 -0.311 3.652 3.960 0.005 0.000 0.218 318 G C 1.502 176.460 174.900 0.097 0.000 1.154 318 G CA 0.960 46.108 45.100 0.081 0.000 0.767 318 G HN 0.365 nan 8.290 nan 0.000 0.552 319 E N -0.396 119.848 120.200 0.073 0.000 2.072 319 E HA -0.071 4.282 4.350 0.005 0.000 0.191 319 E C 2.466 179.150 176.600 0.141 0.000 0.985 319 E CA 1.042 57.488 56.400 0.076 0.000 0.801 319 E CB -0.202 29.510 29.700 0.020 0.000 0.750 319 E HN 0.188 nan 8.360 nan 0.000 0.452 320 V N 0.869 120.863 119.914 0.133 0.000 2.453 320 V HA -0.185 3.938 4.120 0.005 0.000 0.247 320 V C 1.879 178.153 176.094 0.300 0.000 1.048 320 V CA 1.710 64.124 62.300 0.190 0.000 1.049 320 V CB -0.266 31.614 31.823 0.095 0.000 0.672 320 V HN 0.241 nan 8.190 nan 0.000 0.457 321 K N -0.558 119.974 120.400 0.219 0.000 2.074 321 K HA -0.290 4.034 4.320 0.005 0.000 0.209 321 K C 2.084 178.793 176.600 0.181 0.000 1.048 321 K CA 2.172 58.533 56.287 0.123 0.000 0.926 321 K CB -0.446 32.039 32.500 -0.025 0.000 0.713 321 K HN 0.672 nan 8.250 nan 0.000 0.444 322 H N 0.862 119.987 119.070 0.091 0.000 2.389 322 H HA -0.045 4.514 4.556 0.006 0.000 0.299 322 H C 1.860 177.240 175.328 0.086 0.000 1.081 322 H CA 1.315 57.404 56.048 0.068 0.000 1.345 322 H CB 0.143 29.933 29.762 0.046 0.000 1.393 322 H HN 0.017 nan 8.280 nan 0.000 0.520 323 I N 0.152 120.838 120.570 0.194 0.000 2.179 323 I HA -0.288 3.885 4.170 0.005 0.000 0.242 323 I C 2.092 178.238 176.117 0.050 0.000 1.088 323 I CA 1.400 62.780 61.300 0.134 0.000 1.357 323 I CB -1.403 36.754 38.000 0.261 0.000 1.051 323 I HN 0.382 nan 8.210 nan 0.000 0.409 324 Y N 1.985 122.278 120.300 -0.011 0.000 2.114 324 Y HA -0.291 4.263 4.550 0.008 0.000 0.284 324 Y C 2.802 178.577 175.900 -0.209 0.000 1.143 324 Y CA 2.529 60.492 58.100 -0.227 0.000 1.135 324 Y CB -0.595 37.754 38.460 -0.184 0.000 0.980 324 Y HN 0.094 nan 8.280 nan 0.000 0.499 325 T N -0.212 114.309 114.554 -0.054 0.000 2.622 325 T HA -0.232 4.122 4.350 0.005 0.000 0.266 325 T C 2.051 176.601 174.700 -0.250 0.000 1.047 325 T CA 2.105 64.120 62.100 -0.141 0.000 1.159 325 T CB -0.638 68.190 68.868 -0.068 0.000 0.863 325 T HN 0.410 nan 8.240 nan 0.000 0.422 326 S N 0.556 116.070 115.700 -0.309 0.000 2.359 326 S HA -0.196 4.278 4.470 0.005 0.000 0.223 326 S C 2.407 176.875 174.600 -0.221 0.000 1.039 326 S CA 1.309 59.334 58.200 -0.291 0.000 1.042 326 S CB -1.023 61.950 63.200 -0.378 0.000 0.915 326 S HN 0.707 nan 8.310 nan 0.000 0.439 327 C N 2.562 121.722 119.300 -0.233 0.000 2.429 327 C HA 0.003 4.466 4.460 0.005 0.000 0.277 327 C C 2.634 177.456 174.990 -0.279 0.000 1.262 327 C CA 0.747 59.626 59.018 -0.230 0.000 1.733 327 C CB -1.238 26.351 27.740 -0.252 0.000 2.010 327 C HN 0.475 nan 8.230 nan 0.000 0.483 328 R N -0.311 119.953 120.500 -0.392 0.000 2.276 328 R HA 0.056 4.400 4.340 0.005 0.000 0.203 328 R C 1.187 177.348 176.300 -0.232 0.000 1.017 328 R CA 0.540 56.414 56.100 -0.376 0.000 1.010 328 R CB -0.120 29.843 30.300 -0.561 0.000 0.900 328 R HN 0.402 nan 8.270 nan 0.000 0.469 329 L N -0.834 120.272 121.223 -0.195 0.000 2.640 329 L HA 0.258 4.601 4.340 0.005 0.000 0.230 329 L C 1.178 177.984 176.870 -0.106 0.000 1.123 329 L CA 0.745 55.505 54.840 -0.133 0.000 0.900 329 L CB 0.285 42.273 42.059 -0.120 0.000 1.146 329 L HN 0.365 nan 8.230 nan 0.000 0.484 330 G N -0.310 108.422 108.800 -0.113 0.000 2.143 330 G HA2 -0.364 3.599 3.960 0.005 0.000 0.249 330 G HA3 -0.364 3.599 3.960 0.005 0.000 0.249 330 G C 1.243 176.101 174.900 -0.070 0.000 0.981 330 G CA 0.632 45.681 45.100 -0.084 0.000 0.665 330 G HN 0.387 nan 8.290 nan 0.000 0.528 331 K N -0.638 119.712 120.400 -0.083 0.000 2.404 331 K HA 0.555 4.878 4.320 0.005 0.000 0.194 331 K C 0.711 177.283 176.600 -0.047 0.000 1.023 331 K CA 0.407 56.657 56.287 -0.062 0.000 1.094 331 K CB 0.789 33.245 32.500 -0.074 0.000 0.841 331 K HN 0.550 nan 8.250 nan 0.000 0.523 332 I N 0.767 121.304 120.570 -0.055 0.000 2.692 332 I HA 0.254 4.428 4.170 0.005 0.000 0.293 332 I C -1.603 174.495 176.117 -0.032 0.000 1.200 332 I CA -1.017 60.263 61.300 -0.033 0.000 1.036 332 I CB 1.427 39.406 38.000 -0.035 0.000 1.258 332 I HN -0.129 nan 8.210 nan 0.000 0.421 333 L N 5.718 126.934 121.223 -0.012 0.000 2.375 333 L HA 0.367 4.710 4.340 0.005 0.000 0.268 333 L C 0.962 177.828 176.870 -0.007 0.000 1.058 333 L CA -0.800 54.034 54.840 -0.009 0.000 0.803 333 L CB 1.628 43.690 42.059 0.004 0.000 1.212 333 L HN 0.773 nan 8.230 nan 0.000 0.451 334 C N 0.934 120.227 119.300 -0.013 0.000 2.422 334 C HA -0.104 4.359 4.460 0.005 0.000 0.279 334 C C 2.547 177.518 174.990 -0.033 0.000 1.305 334 C CA 0.993 59.994 59.018 -0.028 0.000 1.757 334 C CB -1.150 26.572 27.740 -0.030 0.000 1.962 334 C HN 1.111 nan 8.230 nan 0.000 0.499 335 G N 1.326 110.138 108.800 0.021 0.000 2.440 335 G HA2 -0.232 3.731 3.960 0.005 0.000 0.218 335 G HA3 -0.232 3.731 3.960 0.005 0.000 0.218 335 G C 1.526 176.485 174.900 0.097 0.000 1.154 335 G CA 1.141 46.296 45.100 0.092 0.000 0.767 335 G HN 0.805 nan 8.290 nan 0.000 0.552 336 E N -0.644 119.596 120.200 0.068 0.000 2.112 336 E HA -0.071 4.282 4.350 0.005 0.000 0.190 336 E C 2.429 179.062 176.600 0.054 0.000 0.979 336 E CA 0.775 57.224 56.400 0.082 0.000 0.814 336 E CB -0.742 28.998 29.700 0.067 0.000 0.762 336 E HN 0.300 nan 8.360 nan 0.000 0.460 337 C N 1.683 120.992 119.300 0.016 0.000 2.413 337 C HA -0.108 4.355 4.460 0.005 0.000 0.276 337 C C 2.569 177.532 174.990 -0.045 0.000 1.248 337 C CA 1.325 60.345 59.018 0.002 0.000 1.742 337 C CB -0.700 27.036 27.740 -0.006 0.000 2.017 337 C HN 0.378 nan 8.230 nan 0.000 0.481 338 K N -0.209 120.091 120.400 -0.165 0.000 2.057 338 K HA -0.200 4.124 4.320 0.005 0.000 0.207 338 K C 2.158 178.609 176.600 -0.250 0.000 1.049 338 K CA 1.811 57.852 56.287 -0.410 0.000 0.931 338 K CB -0.323 31.563 32.500 -1.023 0.000 0.714 338 K HN 0.475 nan 8.250 nan 0.000 0.440 339 Q N 1.419 121.246 119.800 0.044 0.000 2.119 339 Q HA -0.060 4.284 4.340 0.005 0.000 0.201 339 Q C 1.738 177.894 176.000 0.260 0.000 0.972 339 Q CA 1.283 57.324 55.803 0.397 0.000 0.847 339 Q CB -0.132 28.877 28.738 0.451 0.000 0.903 339 Q HN 0.296 nan 8.270 nan 0.000 0.433 340 I N 0.257 120.909 120.570 0.137 0.000 2.163 340 I HA -0.311 3.863 4.170 0.005 0.000 0.243 340 I C 2.200 178.354 176.117 0.062 0.000 1.085 340 I CA 1.216 62.571 61.300 0.092 0.000 1.347 340 I CB -0.484 37.560 38.000 0.073 0.000 1.044 340 I HN 0.344 nan 8.210 nan 0.000 0.408 341 A N 0.457 123.307 122.820 0.051 0.000 1.930 341 A HA -0.257 4.066 4.320 0.005 0.000 0.217 341 A C 2.257 179.873 177.584 0.054 0.000 1.175 341 A CA 1.303 53.353 52.037 0.021 0.000 0.627 341 A CB -1.110 17.887 19.000 -0.006 0.000 0.815 341 A HN 0.761 nan 8.150 nan 0.000 0.443 342 W N 1.112 122.424 121.300 0.020 0.000 2.358 342 W HA -0.157 4.508 4.660 0.008 0.000 0.303 342 W C 1.471 178.053 176.519 0.105 0.000 1.208 342 W CA 1.858 59.263 57.345 0.099 0.000 1.274 342 W CB -0.119 29.501 29.460 0.267 0.000 1.138 342 W HN 0.394 nan 8.180 nan 0.000 0.515 343 E N 0.728 120.772 120.200 -0.259 0.000 2.153 343 E HA -0.189 4.164 4.350 0.005 0.000 0.194 343 E C 1.974 178.389 176.600 -0.309 0.000 0.988 343 E CA 1.135 57.326 56.400 -0.348 0.000 0.811 343 E CB -0.341 29.317 29.700 -0.068 0.000 0.746 343 E HN 0.316 nan 8.360 nan 0.000 0.466 344 K N 0.630 120.917 120.400 -0.189 0.000 2.057 344 K HA -0.097 4.226 4.320 0.005 0.000 0.206 344 K C 2.238 178.759 176.600 -0.132 0.000 1.050 344 K CA 0.395 56.613 56.287 -0.115 0.000 0.935 344 K CB -0.552 31.911 32.500 -0.062 0.000 0.715 344 K HN 0.110 nan 8.250 nan 0.000 0.439 345 L N 2.200 123.286 121.223 -0.228 0.000 2.093 345 L HA -0.131 4.213 4.340 0.005 0.000 0.208 345 L C 2.362 179.027 176.870 -0.341 0.000 1.085 345 L CA 1.789 56.530 54.840 -0.164 0.000 0.755 345 L CB -0.517 41.470 42.059 -0.119 0.000 0.904 345 L HN 0.289 nan 8.230 nan 0.000 0.435 346 E N -0.550 119.096 120.200 -0.923 0.000 2.072 346 E HA -0.303 4.051 4.350 0.005 0.000 0.191 346 E C 2.396 178.824 176.600 -0.286 0.000 0.985 346 E CA 1.141 57.048 56.400 -0.822 0.000 0.801 346 E CB -0.205 28.861 29.700 -1.057 0.000 0.750 346 E HN 0.493 nan 8.360 nan 0.000 0.452 347 R N -0.511 119.861 120.500 -0.214 0.000 2.075 347 R HA -0.144 4.200 4.340 0.005 0.000 0.232 347 R C 2.294 178.587 176.300 -0.011 0.000 1.126 347 R CA 1.570 57.624 56.100 -0.077 0.000 0.963 347 R CB -0.488 29.784 30.300 -0.046 0.000 0.858 347 R HN 0.287 nan 8.270 nan 0.000 0.435 348 F N 1.042 120.958 119.950 -0.056 0.000 2.069 348 F HA -0.183 4.347 4.527 0.005 0.000 0.298 348 F C 1.644 177.482 175.800 0.064 0.000 1.113 348 F CA 1.611 59.625 58.000 0.024 0.000 1.214 348 F CB -0.338 38.699 39.000 0.061 0.000 0.978 348 F HN -0.014 nan 8.300 nan 0.000 0.474 349 L N 0.000 121.194 121.223 -0.050 0.000 2.083 349 L HA -0.209 4.134 4.340 0.005 0.000 0.209 349 L C 2.795 179.612 176.870 -0.088 0.000 1.083 349 L CA 1.184 55.984 54.840 -0.066 0.000 0.752 349 L CB -1.273 40.875 42.059 0.148 0.000 0.899 349 L HN 0.307 nan 8.230 nan 0.000 0.433 350 A N -0.048 122.731 122.820 -0.068 0.000 1.898 350 A HA -0.178 4.146 4.320 0.005 0.000 0.216 350 A C 2.170 179.702 177.584 -0.086 0.000 1.181 350 A CA 1.391 53.401 52.037 -0.045 0.000 0.620 350 A CB -0.335 18.652 19.000 -0.022 0.000 0.819 350 A HN 0.447 nan 8.150 nan 0.000 0.442 351 E N -1.419 118.706 120.200 -0.126 0.000 2.106 351 E HA -0.200 4.153 4.350 0.005 0.000 0.192 351 E C 1.932 178.424 176.600 -0.180 0.000 0.984 351 E CA 1.290 57.614 56.400 -0.127 0.000 0.806 351 E CB -0.289 29.349 29.700 -0.105 0.000 0.750 351 E HN 0.872 nan 8.360 nan 0.000 0.458 352 H N 1.395 120.223 119.070 -0.404 0.000 2.326 352 H HA -0.070 4.490 4.556 0.006 0.000 0.301 352 H C 2.005 177.187 175.328 -0.243 0.000 1.081 352 H CA 1.902 57.700 56.048 -0.416 0.000 1.334 352 H CB 0.142 29.483 29.762 -0.702 0.000 1.385 352 H HN 0.044 nan 8.280 nan 0.000 0.504 353 Q N -0.212 119.511 119.800 -0.128 0.000 2.226 353 Q HA -0.122 4.222 4.340 0.005 0.000 0.204 353 Q C 2.374 178.293 176.000 -0.136 0.000 0.975 353 Q CA 1.448 57.184 55.803 -0.111 0.000 0.866 353 Q CB 0.038 28.771 28.738 -0.008 0.000 0.915 353 Q HN 0.607 nan 8.270 nan 0.000 0.440 354 S N 0.127 115.750 115.700 -0.128 0.000 2.481 354 S HA -0.043 4.430 4.470 0.005 0.000 0.231 354 S C 1.652 176.173 174.600 -0.132 0.000 0.996 354 S CA 0.420 58.558 58.200 -0.104 0.000 0.942 354 S CB 0.056 63.209 63.200 -0.078 0.000 0.768 354 S HN 0.270 nan 8.310 nan 0.000 0.520 355 R N -0.500 119.879 120.500 -0.203 0.000 2.290 355 R HA 0.332 4.675 4.340 0.005 0.000 0.197 355 R C 1.608 177.766 176.300 -0.236 0.000 0.913 355 R CA 0.044 56.017 56.100 -0.211 0.000 1.040 355 R CB -0.184 29.970 30.300 -0.243 0.000 0.992 355 R HN 0.311 nan 8.270 nan 0.000 0.500 356 L N 1.152 122.217 121.223 -0.262 0.000 2.095 356 L HA -0.023 4.321 4.340 0.005 0.000 0.204 356 L C 1.942 178.716 176.870 -0.160 0.000 1.080 356 L CA 1.851 56.535 54.840 -0.260 0.000 0.759 356 L CB -0.231 41.675 42.059 -0.253 0.000 0.914 356 L HN -0.071 nan 8.230 nan 0.000 0.439 357 E N 0.161 120.294 120.200 -0.111 0.000 2.077 357 E HA -0.218 4.135 4.350 0.005 0.000 0.193 357 E C 2.139 178.703 176.600 -0.060 0.000 0.989 357 E CA 1.544 57.904 56.400 -0.068 0.000 0.800 357 E CB -0.094 29.578 29.700 -0.046 0.000 0.746 357 E HN 0.593 nan 8.360 nan 0.000 0.452 358 K N -0.224 120.133 120.400 -0.072 0.000 2.057 358 K HA 0.008 4.331 4.320 0.005 0.000 0.206 358 K C 2.226 178.783 176.600 -0.072 0.000 1.050 358 K CA 1.274 57.526 56.287 -0.060 0.000 0.935 358 K CB -0.407 32.058 32.500 -0.059 0.000 0.715 358 K HN 0.079 nan 8.250 nan 0.000 0.439 359 A N 2.383 125.134 122.820 -0.114 0.000 1.917 359 A HA -0.205 4.118 4.320 0.005 0.000 0.219 359 A C 2.085 179.588 177.584 -0.135 0.000 1.182 359 A CA 1.945 53.898 52.037 -0.141 0.000 0.633 359 A CB -0.478 18.399 19.000 -0.205 0.000 0.819 359 A HN 0.394 nan 8.150 nan 0.000 0.448 360 K N -1.066 119.268 120.400 -0.111 0.000 2.026 360 K HA -0.113 4.210 4.320 0.005 0.000 0.208 360 K C 2.158 178.784 176.600 0.044 0.000 1.048 360 K CA 1.755 57.998 56.287 -0.073 0.000 0.929 360 K CB -0.520 31.973 32.500 -0.011 0.000 0.713 360 K HN 0.496 nan 8.250 nan 0.000 0.439 361 T N 1.935 116.527 114.554 0.062 0.000 2.635 361 T HA -0.157 4.197 4.350 0.005 0.000 0.267 361 T C 1.929 176.676 174.700 0.079 0.000 1.040 361 T CA 1.366 63.526 62.100 0.100 0.000 1.156 361 T CB -0.248 68.644 68.868 0.040 0.000 0.863 361 T HN 0.149 nan 8.240 nan 0.000 0.430 362 I N 1.126 121.700 120.570 0.007 0.000 2.286 362 I HA -0.202 3.971 4.170 0.005 0.000 0.248 362 I C 2.856 178.946 176.117 -0.045 0.000 1.115 362 I CA 1.037 62.329 61.300 -0.014 0.000 1.392 362 I CB -0.445 37.529 38.000 -0.045 0.000 1.065 362 I HN 0.212 nan 8.210 nan 0.000 0.418 363 A N 0.190 122.935 122.820 -0.125 0.000 1.877 363 A HA -0.238 4.085 4.320 0.005 0.000 0.216 363 A C 1.943 179.397 177.584 -0.217 0.000 1.186 363 A CA 1.403 53.270 52.037 -0.282 0.000 0.620 363 A CB -1.216 17.522 19.000 -0.438 0.000 0.822 363 A HN 0.562 nan 8.150 nan 0.000 0.443 364 W N 0.296 121.550 121.300 -0.076 0.000 2.424 364 W HA -0.072 4.591 4.660 0.005 0.000 0.264 364 W C 1.897 178.409 176.519 -0.012 0.000 1.229 364 W CA 1.343 58.669 57.345 -0.031 0.000 1.208 364 W CB 0.102 29.548 29.460 -0.023 0.000 1.127 364 W HN 0.286 nan 8.180 nan 0.000 0.588 365 K N -0.130 120.367 120.400 0.162 0.000 2.393 365 K HA 0.117 4.440 4.320 0.005 0.000 0.193 365 K C 1.281 177.928 176.600 0.077 0.000 1.026 365 K CA 0.364 56.719 56.287 0.113 0.000 1.064 365 K CB -0.065 32.484 32.500 0.082 0.000 0.833 365 K HN 0.254 nan 8.250 nan 0.000 0.521 366 L N 1.094 122.334 121.223 0.029 0.000 2.592 366 L HA 0.096 4.439 4.340 0.005 0.000 0.227 366 L C 0.494 177.416 176.870 0.087 0.000 1.127 366 L CA -0.164 54.701 54.840 0.043 0.000 0.884 366 L CB 0.138 42.176 42.059 -0.034 0.000 1.065 366 L HN -0.090 nan 8.230 nan 0.000 0.457 367 V N -4.284 115.688 119.914 0.097 0.000 3.114 367 V HA 0.463 4.586 4.120 0.005 0.000 0.308 367 V C -0.874 175.363 176.094 0.238 0.000 1.168 367 V CA -0.898 61.512 62.300 0.183 0.000 1.015 367 V CB 2.475 34.410 31.823 0.186 0.000 1.050 367 V HN 0.068 nan 8.190 nan 0.000 0.433 368 E N 3.016 123.377 120.200 0.268 0.000 2.092 368 E HA 0.529 4.882 4.350 0.005 0.000 0.271 368 E C -2.631 174.076 176.600 0.179 0.000 0.919 368 E CA -2.113 54.407 56.400 0.200 0.000 0.760 368 E CB 1.754 31.541 29.700 0.145 0.000 1.106 368 E HN 0.661 nan 8.360 nan 0.000 0.408 369 P HA 0.141 nan 4.420 nan 0.000 0.272 369 P C -2.540 174.612 177.300 -0.246 0.000 1.223 369 P CA -1.215 61.756 63.100 -0.215 0.000 0.784 369 P CB 0.077 31.750 31.700 -0.044 0.000 0.923 370 P HA 0.128 nan 4.420 nan 0.000 0.271 370 P C 0.677 177.827 177.300 -0.249 0.000 1.218 370 P CA -0.192 62.712 63.100 -0.328 0.000 0.780 370 P CB 1.027 32.467 31.700 -0.433 0.000 0.901 371 R N 1.731 122.109 120.500 -0.202 0.000 2.120 371 R HA -0.085 4.259 4.340 0.005 0.000 0.234 371 R C 0.478 176.798 176.300 0.032 0.000 1.123 371 R CA 1.335 57.400 56.100 -0.058 0.000 0.975 371 R CB -0.167 30.160 30.300 0.044 0.000 0.866 371 R HN 0.602 nan 8.270 nan 0.000 0.446 372 F N 0.000 119.893 119.950 -0.094 0.000 2.286 372 F HA 0.000 4.530 4.527 0.005 0.000 0.279 372 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 372 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574