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 3jpq_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.720 174.700 0.034 0.000 1.109 10 T CA 0.000 62.114 62.100 0.024 0.000 1.349 10 T CB 0.000 68.881 68.868 0.022 0.000 0.612 11 L N 2.125 123.366 121.223 0.030 0.000 2.079 11 L HA 0.298 4.391 4.340 -0.411 0.000 0.210 11 L C 0.635 177.545 176.870 0.068 0.000 1.081 11 L CA 1.815 56.678 54.840 0.039 0.000 0.752 11 L CB -0.462 41.610 42.059 0.022 0.000 0.896 11 L HN 0.390 nan 8.230 nan 0.000 0.433 12 N N -1.069 117.675 118.700 0.072 0.000 2.497 12 N HA 0.198 4.691 4.740 -0.411 0.000 0.284 12 N C 1.265 176.806 175.510 0.051 0.000 1.459 12 N CA 0.682 53.784 53.050 0.086 0.000 0.899 12 N CB 0.594 39.145 38.487 0.106 0.000 1.316 12 N HN 0.328 nan 8.380 nan 0.000 0.500 13 G N 0.723 109.553 108.800 0.050 0.000 2.469 13 G HA2 -0.262 3.452 3.960 -0.411 0.000 0.219 13 G HA3 -0.262 3.452 3.960 -0.411 0.000 0.219 13 G C 1.475 176.380 174.900 0.008 0.000 1.150 13 G CA 1.299 46.417 45.100 0.030 0.000 0.763 13 G HN 0.392 nan 8.290 nan 0.000 0.561 14 G N 0.933 109.771 108.800 0.064 0.000 2.421 14 G HA2 -0.170 3.543 3.960 -0.411 0.000 0.216 14 G HA3 -0.170 3.543 3.960 -0.411 0.000 0.216 14 G C 1.781 176.389 174.900 -0.486 0.000 1.171 14 G CA 0.888 46.011 45.100 0.039 0.000 0.775 14 G HN 0.459 nan 8.290 nan 0.000 0.543 15 I N 1.437 121.792 120.570 -0.359 0.000 2.202 15 I HA -0.155 3.768 4.170 -0.411 0.000 0.242 15 I C 3.235 179.197 176.117 -0.258 0.000 1.091 15 I CA 1.730 62.776 61.300 -0.424 0.000 1.368 15 I CB -0.626 37.291 38.000 -0.138 0.000 1.058 15 I HN 0.327 nan 8.210 nan 0.000 0.410 16 T N -2.107 112.369 114.554 -0.129 0.000 2.788 16 T HA -0.169 3.934 4.350 -0.411 0.000 0.268 16 T C 1.541 176.188 174.700 -0.088 0.000 1.044 16 T CA 1.372 63.427 62.100 -0.075 0.000 1.139 16 T CB -0.424 68.429 68.868 -0.026 0.000 0.867 16 T HN 0.181 nan 8.240 nan 0.000 0.454 17 D N 0.908 121.243 120.400 -0.107 0.000 2.117 17 D HA -0.045 4.348 4.640 -0.411 0.000 0.197 17 D C 1.999 178.225 176.300 -0.123 0.000 0.987 17 D CA 1.129 55.080 54.000 -0.082 0.000 0.829 17 D CB -0.435 40.332 40.800 -0.055 0.000 0.961 17 D HN 0.445 nan 8.370 nan 0.000 0.460 18 M N 0.105 119.562 119.600 -0.239 0.000 2.086 18 M HA -0.157 4.077 4.480 -0.411 0.000 0.261 18 M C 1.893 178.076 176.300 -0.194 0.000 1.067 18 M CA 1.346 56.493 55.300 -0.255 0.000 1.116 18 M CB -0.047 32.275 32.600 -0.463 0.000 1.348 18 M HN -0.027 nan 8.290 nan 0.000 0.407 19 L N -0.528 120.599 121.223 -0.159 0.000 2.093 19 L HA -0.165 3.928 4.340 -0.411 0.000 0.208 19 L C 2.319 179.137 176.870 -0.086 0.000 1.085 19 L CA 1.453 56.234 54.840 -0.098 0.000 0.755 19 L CB -1.087 40.984 42.059 0.019 0.000 0.904 19 L HN 0.349 nan 8.230 nan 0.000 0.435 20 T N -1.018 113.508 114.554 -0.047 0.000 2.821 20 T HA -0.214 3.889 4.350 -0.411 0.000 0.267 20 T C 1.792 176.496 174.700 0.005 0.000 1.046 20 T CA 1.299 63.402 62.100 0.004 0.000 1.139 20 T CB -0.069 68.809 68.868 0.016 0.000 0.871 20 T HN 0.352 nan 8.240 nan 0.000 0.454 21 E N 0.545 120.724 120.200 -0.035 0.000 2.110 21 E HA -0.074 4.029 4.350 -0.411 0.000 0.193 21 E C 2.083 178.662 176.600 -0.034 0.000 0.988 21 E CA 0.749 57.141 56.400 -0.013 0.000 0.804 21 E CB -0.147 29.534 29.700 -0.030 0.000 0.745 21 E HN 0.427 nan 8.360 nan 0.000 0.458 22 L N 0.138 121.242 121.223 -0.198 0.000 2.093 22 L HA -0.127 3.966 4.340 -0.411 0.000 0.208 22 L C 2.600 179.335 176.870 -0.225 0.000 1.085 22 L CA 0.876 55.483 54.840 -0.389 0.000 0.755 22 L CB -0.400 41.050 42.059 -1.014 0.000 0.904 22 L HN 0.204 nan 8.230 nan 0.000 0.435 23 A N 0.412 123.174 122.820 -0.096 0.000 1.877 23 A HA -0.225 3.848 4.320 -0.411 0.000 0.216 23 A C 2.039 179.839 177.584 0.360 0.000 1.186 23 A CA 1.967 54.160 52.037 0.259 0.000 0.620 23 A CB -0.585 18.556 19.000 0.235 0.000 0.822 23 A HN 0.427 nan 8.150 nan 0.000 0.443 24 N N -0.927 117.913 118.700 0.233 0.000 2.166 24 N HA -0.148 4.346 4.740 -0.411 0.000 0.186 24 N C 1.451 177.030 175.510 0.114 0.000 1.019 24 N CA 1.564 54.710 53.050 0.160 0.000 0.856 24 N CB -0.660 37.901 38.487 0.124 0.000 0.993 24 N HN 0.589 nan 8.380 nan 0.000 0.426 25 F N 2.543 122.504 119.950 0.020 0.000 2.095 25 F HA -0.149 4.131 4.527 -0.412 0.000 0.298 25 F C 2.137 177.957 175.800 0.033 0.000 1.104 25 F CA 1.401 59.408 58.000 0.011 0.000 1.232 25 F CB -0.024 38.966 39.000 -0.016 0.000 0.987 25 F HN -0.100 nan 8.300 nan 0.000 0.475 26 E N 0.764 121.040 120.200 0.126 0.000 2.110 26 E HA -0.245 3.859 4.350 -0.411 0.000 0.193 26 E C 2.146 178.708 176.600 -0.064 0.000 0.988 26 E CA 1.369 57.805 56.400 0.060 0.000 0.804 26 E CB -0.514 29.387 29.700 0.336 0.000 0.745 26 E HN 0.522 nan 8.360 nan 0.000 0.458 27 K N 0.553 120.921 120.400 -0.053 0.000 2.007 27 K HA -0.084 3.989 4.320 -0.411 0.000 0.206 27 K C 1.737 178.195 176.600 -0.236 0.000 1.047 27 K CA 1.208 57.352 56.287 -0.239 0.000 0.937 27 K CB 0.114 32.248 32.500 -0.610 0.000 0.718 27 K HN -0.026 nan 8.250 nan 0.000 0.438 28 N N 0.117 118.692 118.700 -0.208 0.000 2.250 28 N HA -0.087 4.406 4.740 -0.411 0.000 0.181 28 N C 1.818 177.203 175.510 -0.209 0.000 1.017 28 N CA 1.104 54.047 53.050 -0.177 0.000 0.866 28 N CB 0.049 38.469 38.487 -0.110 0.000 0.985 28 N HN 0.049 nan 8.380 nan 0.000 0.429 29 V N 0.337 120.041 119.914 -0.350 0.000 2.490 29 V HA 0.042 3.916 4.120 -0.411 0.000 0.238 29 V C 2.042 177.906 176.094 -0.385 0.000 1.056 29 V CA 1.041 63.093 62.300 -0.413 0.000 1.075 29 V CB -0.536 30.868 31.823 -0.698 0.000 0.746 29 V HN 0.151 nan 8.190 nan 0.000 0.479 30 S N -1.004 114.390 115.700 -0.511 0.000 2.453 30 S HA -0.115 4.108 4.470 -0.411 0.000 0.231 30 S C 0.826 175.341 174.600 -0.142 0.000 1.005 30 S CA 0.430 58.473 58.200 -0.262 0.000 0.949 30 S CB -0.263 62.832 63.200 -0.176 0.000 0.774 30 S HN 0.663 nan 8.310 nan 0.000 0.510 31 Q N -0.762 118.943 119.800 -0.159 0.000 2.463 31 Q HA -0.202 3.891 4.340 -0.411 0.000 0.299 31 Q C -0.288 175.669 176.000 -0.073 0.000 1.353 31 Q CA 0.425 56.158 55.803 -0.117 0.000 0.828 31 Q CB -1.705 26.973 28.738 -0.100 0.000 1.157 31 Q HN 0.535 nan 8.270 nan 0.000 0.436 32 A N 0.487 123.281 122.820 -0.042 0.000 2.923 32 A HA 0.421 4.495 4.320 -0.411 0.000 0.343 32 A C 0.665 178.269 177.584 0.033 0.000 1.199 32 A CA -0.355 51.691 52.037 0.015 0.000 0.878 32 A CB 0.190 19.237 19.000 0.078 0.000 1.104 32 A HN 0.411 nan 8.150 nan 0.000 0.483 33 I N 0.996 121.525 120.570 -0.068 0.000 2.248 33 I HA -0.254 3.669 4.170 -0.411 0.000 0.248 33 I C 1.985 178.116 176.117 0.023 0.000 1.107 33 I CA 1.934 63.206 61.300 -0.047 0.000 1.373 33 I CB -0.142 37.739 38.000 -0.198 0.000 1.055 33 I HN 0.704 nan 8.210 nan 0.000 0.418 34 H N 0.495 119.637 119.070 0.121 0.000 2.428 34 H HA -0.032 4.276 4.556 -0.412 0.000 0.296 34 H C 2.156 177.526 175.328 0.070 0.000 1.062 34 H CA 1.159 57.255 56.048 0.081 0.000 1.350 34 H CB -0.195 29.593 29.762 0.042 0.000 1.403 34 H HN 0.414 nan 8.280 nan 0.000 0.533 35 K N 0.228 120.747 120.400 0.199 0.000 2.103 35 K HA -0.126 3.947 4.320 -0.411 0.000 0.204 35 K C 2.093 178.840 176.600 0.245 0.000 1.052 35 K CA 0.709 57.086 56.287 0.149 0.000 0.945 35 K CB -0.126 32.501 32.500 0.211 0.000 0.722 35 K HN 0.204 nan 8.250 nan 0.000 0.443 36 Y N 2.704 123.102 120.300 0.164 0.000 2.097 36 Y HA -0.245 4.059 4.550 -0.409 0.000 0.282 36 Y C 1.707 177.700 175.900 0.154 0.000 1.152 36 Y CA 1.587 59.795 58.100 0.180 0.000 1.136 36 Y CB -0.453 38.058 38.460 0.085 0.000 0.975 36 Y HN 0.046 nan 8.280 nan 0.000 0.498 37 N N 0.680 119.317 118.700 -0.107 0.000 2.244 37 N HA -0.140 4.353 4.740 -0.411 0.000 0.183 37 N C 1.994 177.434 175.510 -0.116 0.000 1.016 37 N CA 1.299 54.216 53.050 -0.220 0.000 0.866 37 N CB -0.602 37.864 38.487 -0.035 0.000 0.980 37 N HN 0.570 nan 8.380 nan 0.000 0.430 38 A N 0.517 123.294 122.820 -0.072 0.000 1.877 38 A HA -0.155 3.918 4.320 -0.411 0.000 0.216 38 A C 1.887 179.377 177.584 -0.156 0.000 1.186 38 A CA 1.093 53.046 52.037 -0.140 0.000 0.620 38 A CB -0.875 17.988 19.000 -0.228 0.000 0.822 38 A HN 0.233 nan 8.150 nan 0.000 0.443 39 Y N -0.175 120.106 120.300 -0.032 0.000 2.181 39 Y HA -0.127 4.175 4.550 -0.412 0.000 0.288 39 Y C 2.670 178.523 175.900 -0.079 0.000 1.146 39 Y CA 1.543 59.624 58.100 -0.033 0.000 1.164 39 Y CB -0.360 38.108 38.460 0.015 0.000 0.982 39 Y HN 0.214 nan 8.280 nan 0.000 0.515 40 R N 0.173 120.664 120.500 -0.015 0.000 2.096 40 R HA -0.191 3.903 4.340 -0.411 0.000 0.235 40 R C 2.297 178.567 176.300 -0.051 0.000 1.127 40 R CA 1.607 57.651 56.100 -0.095 0.000 0.968 40 R CB -0.265 29.857 30.300 -0.295 0.000 0.861 40 R HN 0.304 nan 8.270 nan 0.000 0.440 41 K N 0.652 121.018 120.400 -0.056 0.000 2.057 41 K HA -0.103 3.971 4.320 -0.411 0.000 0.206 41 K C 2.061 178.651 176.600 -0.016 0.000 1.050 41 K CA 1.363 57.631 56.287 -0.032 0.000 0.935 41 K CB -0.093 32.385 32.500 -0.036 0.000 0.715 41 K HN 0.115 nan 8.250 nan 0.000 0.439 42 A N 1.226 124.038 122.820 -0.014 0.000 1.883 42 A HA -0.130 3.943 4.320 -0.411 0.000 0.217 42 A C 2.383 179.970 177.584 0.006 0.000 1.186 42 A CA 2.013 54.047 52.037 -0.005 0.000 0.624 42 A CB -0.976 18.032 19.000 0.012 0.000 0.822 42 A HN 0.512 nan 8.150 nan 0.000 0.444 43 A N -0.885 121.948 122.820 0.021 0.000 1.902 43 A HA -0.124 3.950 4.320 -0.411 0.000 0.217 43 A C 2.490 180.080 177.584 0.010 0.000 1.181 43 A CA 2.283 54.327 52.037 0.013 0.000 0.623 43 A CB -1.051 17.958 19.000 0.015 0.000 0.818 43 A HN 0.582 nan 8.150 nan 0.000 0.443 44 S N -0.909 114.797 115.700 0.009 0.000 2.351 44 S HA -0.158 4.065 4.470 -0.411 0.000 0.220 44 S C 1.971 176.584 174.600 0.021 0.000 1.035 44 S CA 1.787 59.996 58.200 0.016 0.000 1.031 44 S CB -0.624 62.587 63.200 0.018 0.000 0.928 44 S HN 0.540 nan 8.310 nan 0.000 0.433 45 V N 1.431 121.353 119.914 0.012 0.000 2.490 45 V HA -0.064 3.810 4.120 -0.411 0.000 0.250 45 V C 2.014 178.123 176.094 0.023 0.000 1.061 45 V CA 1.889 64.197 62.300 0.013 0.000 1.064 45 V CB -0.446 31.372 31.823 -0.007 0.000 0.670 45 V HN 0.609 nan 8.190 nan 0.000 0.461 46 I N 0.135 120.711 120.570 0.010 0.000 2.353 46 I HA -0.100 3.823 4.170 -0.411 0.000 0.248 46 I C 2.610 178.779 176.117 0.086 0.000 1.119 46 I CA 1.204 62.521 61.300 0.028 0.000 1.417 46 I CB -0.552 37.447 38.000 -0.001 0.000 1.078 46 I HN 0.364 nan 8.210 nan 0.000 0.421 47 A N 0.502 123.354 122.820 0.053 0.000 2.019 47 A HA -0.232 3.842 4.320 -0.411 0.000 0.219 47 A C 2.322 179.937 177.584 0.052 0.000 1.164 47 A CA 1.563 53.628 52.037 0.047 0.000 0.644 47 A CB -0.382 18.634 19.000 0.026 0.000 0.805 47 A HN 0.330 nan 8.150 nan 0.000 0.449 48 K N -1.996 118.442 120.400 0.063 0.000 2.243 48 K HA -0.029 4.044 4.320 -0.411 0.000 0.201 48 K C 0.005 176.656 176.600 0.085 0.000 1.051 48 K CA -0.206 56.111 56.287 0.050 0.000 0.970 48 K CB -0.123 32.401 32.500 0.040 0.000 0.755 48 K HN 0.361 nan 8.250 nan 0.000 0.465 49 Y N 3.166 123.451 120.300 -0.024 0.000 2.729 49 Y HA -0.004 4.297 4.550 -0.415 0.000 0.331 49 Y C -1.886 173.971 175.900 -0.072 0.000 1.208 49 Y CA -2.189 55.897 58.100 -0.025 0.000 1.521 49 Y CB 0.913 39.386 38.460 0.021 0.000 1.233 49 Y HN 0.121 nan 8.280 nan 0.000 0.539 50 P HA -0.005 nan 4.420 nan 0.000 0.253 50 P C -0.784 176.068 177.300 -0.747 0.000 1.281 50 P CA 0.880 63.654 63.100 -0.542 0.000 0.792 50 P CB 0.211 31.591 31.700 -0.533 0.000 1.193 51 H N -0.270 118.433 119.070 -0.611 0.000 2.690 51 H HA 0.295 4.606 4.556 -0.409 0.000 0.368 51 H C -0.116 175.145 175.328 -0.112 0.000 1.150 51 H CA -0.881 54.926 56.048 -0.402 0.000 1.174 51 H CB 2.218 31.658 29.762 -0.537 0.000 1.684 51 H HN -0.085 nan 8.280 nan 0.000 0.538 52 K N 3.210 123.681 120.400 0.118 0.000 2.349 52 K HA 0.176 4.250 4.320 -0.411 0.000 0.289 52 K C -0.041 176.674 176.600 0.192 0.000 1.064 52 K CA -0.342 56.026 56.287 0.136 0.000 0.947 52 K CB 0.043 32.596 32.500 0.090 0.000 1.007 52 K HN 0.450 nan 8.250 nan 0.000 0.478 53 I N 5.483 126.199 120.570 0.244 0.000 2.683 53 I HA -0.117 3.807 4.170 -0.411 0.000 0.286 53 I C 1.109 177.313 176.117 0.145 0.000 1.175 53 I CA 0.606 62.044 61.300 0.230 0.000 1.429 53 I CB 0.621 38.730 38.000 0.182 0.000 1.371 53 I HN 0.690 nan 8.210 nan 0.000 0.569 54 K N 3.702 124.173 120.400 0.117 0.000 2.354 54 K HA 0.133 4.207 4.320 -0.411 0.000 0.194 54 K C 0.162 176.799 176.600 0.063 0.000 1.045 54 K CA 0.212 56.546 56.287 0.077 0.000 1.026 54 K CB 0.436 32.969 32.500 0.056 0.000 0.866 54 K HN 0.797 nan 8.250 nan 0.000 0.530 55 S N -2.303 113.435 115.700 0.063 0.000 2.611 55 S HA 0.328 4.552 4.470 -0.411 0.000 0.268 55 S C 0.777 175.400 174.600 0.038 0.000 1.156 55 S CA -0.562 57.666 58.200 0.047 0.000 0.817 55 S CB 1.067 64.287 63.200 0.033 0.000 1.122 55 S HN 0.040 nan 8.310 nan 0.000 0.466 56 G N 0.529 109.350 108.800 0.034 0.000 2.422 56 G HA2 0.177 3.891 3.960 -0.411 0.000 0.218 56 G HA3 0.177 3.891 3.960 -0.411 0.000 0.218 56 G C 1.440 176.342 174.900 0.004 0.000 1.140 56 G CA 0.934 46.047 45.100 0.023 0.000 0.775 56 G HN 1.301 nan 8.290 nan 0.000 0.545 57 A N 0.867 123.691 122.820 0.007 0.000 1.877 57 A HA -0.073 4.001 4.320 -0.411 0.000 0.216 57 A C 2.133 179.711 177.584 -0.010 0.000 1.186 57 A CA 2.034 54.071 52.037 0.000 0.000 0.620 57 A CB -0.510 18.493 19.000 0.006 0.000 0.822 57 A HN 0.463 nan 8.150 nan 0.000 0.443 58 E N -0.199 119.999 120.200 -0.003 0.000 2.058 58 E HA -0.154 3.950 4.350 -0.411 0.000 0.194 58 E C 2.122 178.669 176.600 -0.087 0.000 0.997 58 E CA 1.122 57.516 56.400 -0.010 0.000 0.801 58 E CB -0.259 29.464 29.700 0.038 0.000 0.746 58 E HN 0.534 nan 8.360 nan 0.000 0.450 59 A N 1.263 124.028 122.820 -0.092 0.000 1.969 59 A HA -0.171 3.902 4.320 -0.411 0.000 0.218 59 A C 2.078 179.588 177.584 -0.122 0.000 1.169 59 A CA 1.459 53.403 52.037 -0.155 0.000 0.635 59 A CB -0.416 18.532 19.000 -0.087 0.000 0.810 59 A HN 0.178 nan 8.150 nan 0.000 0.445 60 K N 0.085 120.444 120.400 -0.068 0.000 2.362 60 K HA -0.095 3.978 4.320 -0.411 0.000 0.200 60 K C 1.553 178.121 176.600 -0.053 0.000 1.046 60 K CA 1.139 57.396 56.287 -0.050 0.000 0.952 60 K CB -0.108 32.376 32.500 -0.027 0.000 0.753 60 K HN 0.466 nan 8.250 nan 0.000 0.466 61 K N 0.275 120.635 120.400 -0.065 0.000 2.288 61 K HA 0.005 4.078 4.320 -0.411 0.000 0.201 61 K C 0.398 176.963 176.600 -0.059 0.000 1.048 61 K CA 0.378 56.636 56.287 -0.048 0.000 0.956 61 K CB 0.036 32.516 32.500 -0.033 0.000 0.746 61 K HN 0.142 nan 8.250 nan 0.000 0.461 62 L N 3.229 124.389 121.223 -0.106 0.000 2.371 62 L HA 0.177 4.271 4.340 -0.411 0.000 0.272 62 L C -2.064 174.772 176.870 -0.057 0.000 1.124 62 L CA -2.179 52.602 54.840 -0.097 0.000 0.816 62 L CB 0.286 42.242 42.059 -0.171 0.000 1.129 62 L HN -0.084 nan 8.230 nan 0.000 0.448 63 P HA 0.109 nan 4.420 nan 0.000 0.276 63 P C 0.564 177.849 177.300 -0.025 0.000 1.253 63 P CA 0.388 63.477 63.100 -0.019 0.000 0.766 63 P CB 1.348 33.048 31.700 -0.000 0.000 0.845 64 G N 2.102 110.883 108.800 -0.031 0.000 2.253 64 G HA2 -0.159 3.554 3.960 -0.411 0.000 0.209 64 G HA3 -0.159 3.554 3.960 -0.411 0.000 0.209 64 G C -0.301 174.568 174.900 -0.052 0.000 0.997 64 G CA -0.272 44.805 45.100 -0.039 0.000 0.640 64 G HN 0.502 nan 8.290 nan 0.000 0.496 65 V N 1.898 121.782 119.914 -0.050 0.000 2.347 65 V HA 0.749 4.622 4.120 -0.411 0.000 0.280 65 V C 1.033 177.101 176.094 -0.044 0.000 1.021 65 V CA 0.210 62.480 62.300 -0.049 0.000 0.847 65 V CB 0.888 32.677 31.823 -0.058 0.000 0.990 65 V HN 0.670 nan 8.190 nan 0.000 0.444 66 G N 2.963 111.737 108.800 -0.044 0.000 2.857 66 G HA2 0.374 4.087 3.960 -0.411 0.000 0.217 66 G HA3 0.374 4.087 3.960 -0.411 0.000 0.217 66 G C 0.911 175.798 174.900 -0.021 0.000 1.357 66 G CA 0.363 45.443 45.100 -0.034 0.000 1.033 66 G HN 0.501 nan 8.290 nan 0.000 0.571 67 T N 0.627 115.172 114.554 -0.015 0.000 2.777 67 T HA -0.054 4.049 4.350 -0.411 0.000 0.266 67 T C 2.404 177.107 174.700 0.006 0.000 1.040 67 T CA 1.069 63.167 62.100 -0.003 0.000 1.141 67 T CB -0.091 68.776 68.868 -0.002 0.000 0.868 67 T HN 0.193 nan 8.240 nan 0.000 0.444 68 K N 1.178 121.580 120.400 0.004 0.000 2.002 68 K HA 0.081 4.154 4.320 -0.411 0.000 0.209 68 K C 2.258 178.885 176.600 0.045 0.000 1.048 68 K CA 1.109 57.410 56.287 0.023 0.000 0.930 68 K CB -0.742 31.768 32.500 0.016 0.000 0.714 68 K HN 0.383 nan 8.250 nan 0.000 0.438 69 I N 0.972 121.562 120.570 0.033 0.000 2.315 69 I HA -0.232 3.692 4.170 -0.411 0.000 0.248 69 I C 2.411 178.555 176.117 0.045 0.000 1.117 69 I CA 0.896 62.234 61.300 0.064 0.000 1.404 69 I CB -0.370 37.654 38.000 0.041 0.000 1.071 69 I HN 0.052 nan 8.210 nan 0.000 0.419 70 A N 0.688 123.522 122.820 0.023 0.000 1.883 70 A HA -0.242 3.832 4.320 -0.411 0.000 0.217 70 A C 2.199 179.804 177.584 0.035 0.000 1.186 70 A CA 1.756 53.805 52.037 0.020 0.000 0.624 70 A CB -0.587 18.416 19.000 0.006 0.000 0.822 70 A HN 0.430 nan 8.150 nan 0.000 0.444 71 E N -0.309 119.913 120.200 0.036 0.000 2.110 71 E HA -0.188 3.915 4.350 -0.411 0.000 0.193 71 E C 2.068 178.702 176.600 0.057 0.000 0.988 71 E CA 1.336 57.761 56.400 0.041 0.000 0.804 71 E CB -0.124 29.598 29.700 0.036 0.000 0.745 71 E HN 0.596 nan 8.360 nan 0.000 0.458 72 K N 0.445 120.885 120.400 0.068 0.000 2.057 72 K HA -0.081 3.992 4.320 -0.411 0.000 0.206 72 K C 2.132 178.798 176.600 0.110 0.000 1.050 72 K CA 0.902 57.239 56.287 0.083 0.000 0.935 72 K CB -0.056 32.496 32.500 0.086 0.000 0.715 72 K HN 0.126 nan 8.250 nan 0.000 0.439 73 I N 1.520 122.146 120.570 0.093 0.000 2.286 73 I HA -0.277 3.646 4.170 -0.411 0.000 0.248 73 I C 1.680 177.885 176.117 0.146 0.000 1.115 73 I CA 1.123 62.496 61.300 0.121 0.000 1.392 73 I CB -0.272 37.772 38.000 0.073 0.000 1.065 73 I HN 0.172 nan 8.210 nan 0.000 0.418 74 D N 0.528 120.985 120.400 0.095 0.000 2.117 74 D HA -0.218 4.175 4.640 -0.411 0.000 0.198 74 D C 2.009 178.354 176.300 0.075 0.000 0.982 74 D CA 1.191 55.236 54.000 0.074 0.000 0.828 74 D CB -0.147 40.682 40.800 0.048 0.000 0.967 74 D HN 0.421 nan 8.370 nan 0.000 0.464 75 E N -0.404 119.847 120.200 0.085 0.000 2.077 75 E HA -0.180 3.923 4.350 -0.411 0.000 0.193 75 E C 2.022 178.673 176.600 0.085 0.000 0.989 75 E CA 0.514 56.957 56.400 0.071 0.000 0.800 75 E CB -0.144 29.600 29.700 0.072 0.000 0.746 75 E HN 0.154 nan 8.360 nan 0.000 0.452 76 F N 1.149 121.104 119.950 0.008 0.000 2.134 76 F HA -0.137 4.144 4.527 -0.409 0.000 0.299 76 F C 1.911 177.718 175.800 0.011 0.000 1.097 76 F CA 1.285 59.290 58.000 0.008 0.000 1.264 76 F CB -0.144 38.863 39.000 0.011 0.000 1.001 76 F HN -0.000 nan 8.300 nan 0.000 0.479 77 L N -0.321 120.938 121.223 0.061 0.000 2.083 77 L HA -0.180 3.913 4.340 -0.411 0.000 0.209 77 L C 2.691 179.507 176.870 -0.090 0.000 1.083 77 L CA 1.172 55.999 54.840 -0.021 0.000 0.752 77 L CB -1.049 41.052 42.059 0.070 0.000 0.899 77 L HN 0.234 nan 8.230 nan 0.000 0.433 78 A N -0.571 122.215 122.820 -0.057 0.000 1.970 78 A HA -0.120 3.953 4.320 -0.411 0.000 0.216 78 A C 2.214 179.745 177.584 -0.089 0.000 1.170 78 A CA 1.876 53.880 52.037 -0.055 0.000 0.645 78 A CB -0.449 18.539 19.000 -0.021 0.000 0.816 78 A HN 0.493 nan 8.150 nan 0.000 0.447 79 T N -6.567 107.908 114.554 -0.132 0.000 2.975 79 T HA 0.435 4.538 4.350 -0.411 0.000 0.261 79 T C 1.338 175.900 174.700 -0.230 0.000 0.984 79 T CA 1.075 63.093 62.100 -0.137 0.000 0.911 79 T CB 0.424 69.245 68.868 -0.078 0.000 1.127 79 T HN 1.667 nan 8.240 nan 0.000 0.514 80 G N 2.294 110.817 108.800 -0.460 0.000 2.159 80 G HA2 -0.231 3.482 3.960 -0.411 0.000 0.256 80 G HA3 -0.231 3.482 3.960 -0.411 0.000 0.256 80 G C -0.097 174.465 174.900 -0.562 0.000 0.977 80 G CA 0.625 45.302 45.100 -0.704 0.000 0.652 80 G HN 1.030 nan 8.290 nan 0.000 0.531 81 K N -2.023 118.220 120.400 -0.262 0.000 2.556 81 K HA 0.827 4.900 4.320 -0.411 0.000 0.289 81 K C -1.850 174.858 176.600 0.180 0.000 1.040 81 K CA -1.356 54.992 56.287 0.101 0.000 0.894 81 K CB 1.357 33.880 32.500 0.039 0.000 1.547 81 K HN 0.591 nan 8.250 nan 0.000 0.417 82 L N 1.526 122.847 121.223 0.163 0.000 2.376 82 L HA 0.480 4.573 4.340 -0.411 0.000 0.275 82 L C 0.732 177.622 176.870 0.034 0.000 0.987 82 L CA -0.296 54.603 54.840 0.099 0.000 0.828 82 L CB 1.829 43.939 42.059 0.085 0.000 1.249 82 L HN 0.763 nan 8.230 nan 0.000 0.409 83 R N 2.122 122.632 120.500 0.017 0.000 2.091 83 R HA -0.150 3.943 4.340 -0.411 0.000 0.238 83 R C 1.680 177.963 176.300 -0.029 0.000 1.136 83 R CA 1.837 57.935 56.100 -0.003 0.000 0.959 83 R CB -0.086 30.213 30.300 -0.002 0.000 0.856 83 R HN 0.621 nan 8.270 nan 0.000 0.437 84 K N 1.044 121.417 120.400 -0.044 0.000 2.063 84 K HA -0.161 3.912 4.320 -0.411 0.000 0.208 84 K C 1.916 178.427 176.600 -0.148 0.000 1.048 84 K CA 1.329 57.557 56.287 -0.098 0.000 0.928 84 K CB -0.036 32.399 32.500 -0.108 0.000 0.713 84 K HN 0.166 nan 8.250 nan 0.000 0.442 85 L N 0.624 121.779 121.223 -0.114 0.000 2.131 85 L HA -0.106 3.987 4.340 -0.411 0.000 0.206 85 L C 2.425 179.257 176.870 -0.063 0.000 1.087 85 L CA 0.680 55.452 54.840 -0.114 0.000 0.767 85 L CB -0.327 41.689 42.059 -0.072 0.000 0.917 85 L HN 0.192 nan 8.230 nan 0.000 0.441 86 E N 0.507 120.688 120.200 -0.033 0.000 2.085 86 E HA -0.282 3.822 4.350 -0.411 0.000 0.194 86 E C 2.028 178.616 176.600 -0.020 0.000 0.994 86 E CA 1.284 57.676 56.400 -0.014 0.000 0.801 86 E CB -0.106 29.592 29.700 -0.004 0.000 0.743 86 E HN 0.403 nan 8.360 nan 0.000 0.453 87 K N 0.701 121.080 120.400 -0.035 0.000 2.057 87 K HA -0.061 4.013 4.320 -0.411 0.000 0.206 87 K C 2.285 178.868 176.600 -0.028 0.000 1.050 87 K CA 0.723 56.992 56.287 -0.029 0.000 0.935 87 K CB -0.095 32.383 32.500 -0.036 0.000 0.715 87 K HN 0.016 nan 8.250 nan 0.000 0.439 88 I N 1.076 121.602 120.570 -0.072 0.000 2.226 88 I HA -0.282 3.642 4.170 -0.411 0.000 0.245 88 I C 2.329 178.461 176.117 0.025 0.000 1.100 88 I CA 1.271 62.541 61.300 -0.050 0.000 1.374 88 I CB -0.214 37.666 38.000 -0.200 0.000 1.057 88 I HN 0.178 nan 8.210 nan 0.000 0.413 89 R N 0.434 120.940 120.500 0.009 0.000 2.152 89 R HA -0.163 3.930 4.340 -0.411 0.000 0.232 89 R C 2.008 178.325 176.300 0.029 0.000 1.117 89 R CA 1.037 57.155 56.100 0.030 0.000 0.981 89 R CB -0.235 30.077 30.300 0.021 0.000 0.870 89 R HN 0.559 nan 8.270 nan 0.000 0.451 90 Q N 0.222 120.034 119.800 0.020 0.000 2.398 90 Q HA -0.023 4.071 4.340 -0.411 0.000 0.204 90 Q C -0.170 175.845 176.000 0.027 0.000 0.932 90 Q CA 0.096 55.910 55.803 0.018 0.000 0.916 90 Q CB 0.246 28.991 28.738 0.011 0.000 1.024 90 Q HN 0.162 nan 8.270 nan 0.000 0.504 91 D N 1.107 121.531 120.400 0.040 0.000 2.339 91 D HA -0.037 4.357 4.640 -0.411 0.000 0.256 91 D C 0.322 176.656 176.300 0.057 0.000 1.214 91 D CA 0.017 54.048 54.000 0.053 0.000 0.877 91 D CB 0.753 41.600 40.800 0.078 0.000 1.111 91 D HN -0.043 nan 8.370 nan 0.000 0.478 92 D N 2.311 122.737 120.400 0.042 0.000 2.097 92 D HA -0.147 4.247 4.640 -0.411 0.000 0.195 92 D C 1.659 177.990 176.300 0.051 0.000 0.989 92 D CA 1.224 55.247 54.000 0.038 0.000 0.827 92 D CB -0.164 40.651 40.800 0.024 0.000 0.966 92 D HN 0.455 nan 8.370 nan 0.000 0.456 93 T N 0.622 115.208 114.554 0.053 0.000 2.708 93 T HA -0.106 3.997 4.350 -0.411 0.000 0.266 93 T C 2.244 176.986 174.700 0.070 0.000 1.037 93 T CA 1.415 63.548 62.100 0.056 0.000 1.146 93 T CB -0.242 68.654 68.868 0.048 0.000 0.865 93 T HN 0.036 nan 8.240 nan 0.000 0.435 94 S N 1.295 117.052 115.700 0.095 0.000 2.368 94 S HA -0.091 4.133 4.470 -0.411 0.000 0.225 94 S C 2.505 177.179 174.600 0.123 0.000 1.030 94 S CA 1.129 59.405 58.200 0.127 0.000 0.999 94 S CB -0.361 62.983 63.200 0.239 0.000 0.844 94 S HN 0.437 nan 8.310 nan 0.000 0.459 95 S N 1.496 117.263 115.700 0.111 0.000 2.368 95 S HA -0.049 4.174 4.470 -0.411 0.000 0.224 95 S C 2.219 176.896 174.600 0.129 0.000 1.029 95 S CA 1.090 59.355 58.200 0.109 0.000 0.988 95 S CB -0.359 62.883 63.200 0.071 0.000 0.838 95 S HN 0.465 nan 8.310 nan 0.000 0.462 96 S N 1.576 117.340 115.700 0.107 0.000 2.356 96 S HA 0.024 4.247 4.470 -0.411 0.000 0.223 96 S C 1.818 176.512 174.600 0.155 0.000 1.032 96 S CA 0.984 59.264 58.200 0.135 0.000 1.005 96 S CB -0.400 62.855 63.200 0.091 0.000 0.867 96 S HN 0.393 nan 8.310 nan 0.000 0.449 97 I N 2.028 122.658 120.570 0.100 0.000 2.179 97 I HA -0.214 3.709 4.170 -0.411 0.000 0.242 97 I C 2.274 178.427 176.117 0.060 0.000 1.088 97 I CA 0.944 62.282 61.300 0.063 0.000 1.357 97 I CB -0.500 37.510 38.000 0.016 0.000 1.051 97 I HN 0.259 nan 8.210 nan 0.000 0.409 98 N N 0.829 119.580 118.700 0.085 0.000 2.061 98 N HA -0.243 4.251 4.740 -0.411 0.000 0.193 98 N C 1.817 177.398 175.510 0.119 0.000 1.030 98 N CA 1.581 54.686 53.050 0.092 0.000 0.856 98 N CB -0.551 38.014 38.487 0.129 0.000 1.023 98 N HN 0.261 nan 8.380 nan 0.000 0.424 99 F N 2.094 122.067 119.950 0.038 0.000 2.046 99 F HA -0.095 4.186 4.527 -0.411 0.000 0.297 99 F C 2.227 178.035 175.800 0.013 0.000 1.123 99 F CA 1.169 59.190 58.000 0.035 0.000 1.199 99 F CB -0.703 38.299 39.000 0.002 0.000 0.972 99 F HN -0.059 nan 8.300 nan 0.000 0.474 100 L N 0.165 121.236 121.223 -0.253 0.000 2.081 100 L HA -0.265 3.828 4.340 -0.411 0.000 0.212 100 L C 2.440 179.161 176.870 -0.249 0.000 1.080 100 L CA 1.956 56.590 54.840 -0.344 0.000 0.754 100 L CB -1.529 40.498 42.059 -0.054 0.000 0.893 100 L HN 0.393 nan 8.230 nan 0.000 0.433 101 T N -3.230 111.248 114.554 -0.126 0.000 3.098 101 T HA -0.139 3.964 4.350 -0.411 0.000 0.266 101 T C 1.782 176.447 174.700 -0.058 0.000 1.145 101 T CA 0.575 62.631 62.100 -0.074 0.000 1.092 101 T CB -0.282 68.556 68.868 -0.050 0.000 0.908 101 T HN 0.325 nan 8.240 nan 0.000 0.526 102 R N 0.516 120.961 120.500 -0.092 0.000 2.276 102 R HA 0.187 4.280 4.340 -0.411 0.000 0.203 102 R C 0.115 176.509 176.300 0.156 0.000 1.017 102 R CA 0.041 56.172 56.100 0.052 0.000 1.010 102 R CB -0.055 30.330 30.300 0.141 0.000 0.900 102 R HN 0.318 nan 8.270 nan 0.000 0.469 103 V N 1.417 121.339 119.914 0.013 0.000 2.488 103 V HA 0.018 3.891 4.120 -0.411 0.000 0.277 103 V C 0.523 176.672 176.094 0.092 0.000 1.046 103 V CA -0.274 62.078 62.300 0.087 0.000 0.986 103 V CB 1.494 33.249 31.823 -0.113 0.000 0.989 103 V HN 0.115 nan 8.190 nan 0.000 0.475 104 S N 4.021 119.845 115.700 0.206 0.000 2.546 104 S HA 0.400 4.623 4.470 -0.411 0.000 0.290 104 S C 1.298 175.906 174.600 0.015 0.000 1.290 104 S CA 0.842 59.163 58.200 0.202 0.000 1.069 104 S CB 0.018 63.467 63.200 0.416 0.000 0.846 104 S HN 1.634 nan 8.310 nan 0.000 0.495 105 G N 4.057 112.655 108.800 -0.336 0.000 2.254 105 G HA2 -0.196 3.517 3.960 -0.411 0.000 0.225 105 G HA3 -0.196 3.517 3.960 -0.411 0.000 0.225 105 G C 0.114 174.874 174.900 -0.234 0.000 1.003 105 G CA 0.015 44.720 45.100 -0.658 0.000 0.622 105 G HN 0.725 nan 8.290 nan 0.000 0.507 106 I N 2.498 123.008 120.570 -0.099 0.000 2.307 106 I HA 0.566 4.489 4.170 -0.411 0.000 0.289 106 I C 1.132 177.223 176.117 -0.045 0.000 1.021 106 I CA -0.104 61.189 61.300 -0.011 0.000 1.224 106 I CB 1.198 39.224 38.000 0.043 0.000 1.376 106 I HN 0.215 nan 8.210 nan 0.000 0.470 107 G N 6.174 114.939 108.800 -0.059 0.000 2.642 107 G HA2 0.413 4.127 3.960 -0.411 0.000 0.291 107 G HA3 0.413 4.127 3.960 -0.411 0.000 0.291 107 G C -2.140 172.716 174.900 -0.073 0.000 1.345 107 G CA -1.162 43.893 45.100 -0.075 0.000 1.043 107 G HN 0.305 nan 8.290 nan 0.000 0.528 108 P HA -0.149 nan 4.420 nan 0.000 0.215 108 P C 2.246 179.492 177.300 -0.090 0.000 1.157 108 P CA 2.017 65.058 63.100 -0.097 0.000 0.874 108 P CB 0.198 31.825 31.700 -0.123 0.000 0.790 109 S N -1.160 114.481 115.700 -0.098 0.000 2.345 109 S HA -0.155 4.069 4.470 -0.411 0.000 0.220 109 S C 2.000 176.514 174.600 -0.144 0.000 1.031 109 S CA 1.442 59.577 58.200 -0.108 0.000 0.996 109 S CB -1.115 62.023 63.200 -0.104 0.000 0.882 109 S HN 0.064 nan 8.310 nan 0.000 0.445 110 A N 1.416 124.139 122.820 -0.161 0.000 1.902 110 A HA 0.156 4.230 4.320 -0.411 0.000 0.217 110 A C 2.438 179.898 177.584 -0.206 0.000 1.181 110 A CA 1.944 53.810 52.037 -0.285 0.000 0.623 110 A CB -1.382 17.502 19.000 -0.194 0.000 0.818 110 A HN 0.737 nan 8.150 nan 0.000 0.443 111 A N -0.206 122.608 122.820 -0.010 0.000 1.865 111 A HA -0.216 3.858 4.320 -0.411 0.000 0.217 111 A C 2.269 179.886 177.584 0.055 0.000 1.191 111 A CA 1.933 54.028 52.037 0.098 0.000 0.623 111 A CB -0.556 18.465 19.000 0.036 0.000 0.826 111 A HN 0.555 nan 8.150 nan 0.000 0.444 112 R N -0.268 120.219 120.500 -0.022 0.000 2.096 112 R HA -0.165 3.928 4.340 -0.411 0.000 0.235 112 R C 2.280 178.556 176.300 -0.041 0.000 1.127 112 R CA 1.932 58.017 56.100 -0.026 0.000 0.968 112 R CB -0.239 30.031 30.300 -0.051 0.000 0.861 112 R HN 0.577 nan 8.270 nan 0.000 0.440 113 K N -0.533 119.794 120.400 -0.122 0.000 2.026 113 K HA -0.145 3.929 4.320 -0.411 0.000 0.208 113 K C 1.787 178.317 176.600 -0.117 0.000 1.048 113 K CA 1.539 57.722 56.287 -0.174 0.000 0.929 113 K CB -0.140 32.171 32.500 -0.314 0.000 0.713 113 K HN 0.054 nan 8.250 nan 0.000 0.439 114 F N 0.858 120.792 119.950 -0.026 0.000 2.102 114 F HA -0.191 4.089 4.527 -0.412 0.000 0.298 114 F C 2.284 178.076 175.800 -0.013 0.000 1.105 114 F CA 0.878 58.865 58.000 -0.022 0.000 1.239 114 F CB -0.870 38.113 39.000 -0.029 0.000 0.991 114 F HN -0.172 nan 8.300 nan 0.000 0.474 115 V N 0.099 120.123 119.914 0.184 0.000 2.392 115 V HA -0.303 3.571 4.120 -0.411 0.000 0.249 115 V C 1.997 178.132 176.094 0.068 0.000 1.059 115 V CA 2.096 64.460 62.300 0.105 0.000 1.051 115 V CB -0.611 31.257 31.823 0.075 0.000 0.658 115 V HN 0.246 nan 8.190 nan 0.000 0.455 116 D N 0.019 120.447 120.400 0.046 0.000 2.144 116 D HA -0.142 4.251 4.640 -0.411 0.000 0.199 116 D C 2.084 178.404 176.300 0.033 0.000 0.984 116 D CA 1.127 55.142 54.000 0.024 0.000 0.834 116 D CB -0.176 40.623 40.800 -0.002 0.000 0.955 116 D HN 0.587 nan 8.370 nan 0.000 0.465 117 E N -0.524 119.711 120.200 0.057 0.000 2.502 117 E HA 0.190 4.294 4.350 -0.411 0.000 0.194 117 E C 1.185 177.823 176.600 0.062 0.000 1.062 117 E CA 0.385 56.824 56.400 0.064 0.000 0.867 117 E CB 0.343 30.104 29.700 0.102 0.000 0.888 117 E HN 0.284 nan 8.360 nan 0.000 0.510 118 G N 1.649 110.485 108.800 0.060 0.000 2.175 118 G HA2 -0.275 3.439 3.960 -0.411 0.000 0.244 118 G HA3 -0.275 3.439 3.960 -0.411 0.000 0.244 118 G C 0.254 175.177 174.900 0.039 0.000 0.982 118 G CA -0.239 44.886 45.100 0.042 0.000 0.641 118 G HN 0.242 nan 8.290 nan 0.000 0.527 119 I N 0.876 121.486 120.570 0.066 0.000 2.281 119 I HA 0.333 4.257 4.170 -0.411 0.000 0.293 119 I C 1.042 177.180 176.117 0.035 0.000 1.085 119 I CA -0.046 61.267 61.300 0.022 0.000 1.257 119 I CB 1.012 39.007 38.000 -0.008 0.000 1.430 119 I HN 0.063 nan 8.210 nan 0.000 0.489 120 K N 3.111 123.522 120.400 0.019 0.000 2.481 120 K HA 0.159 4.233 4.320 -0.411 0.000 0.210 120 K C 0.375 177.014 176.600 0.065 0.000 1.161 120 K CA 0.050 56.368 56.287 0.052 0.000 1.023 120 K CB 1.055 33.579 32.500 0.039 0.000 0.971 120 K HN 0.709 nan 8.250 nan 0.000 0.577 121 T N -2.554 112.011 114.554 0.019 0.000 2.864 121 T HA 0.257 4.361 4.350 -0.411 0.000 0.289 121 T C 0.673 175.396 174.700 0.038 0.000 1.082 121 T CA -0.878 61.219 62.100 -0.006 0.000 1.009 121 T CB 1.311 70.118 68.868 -0.103 0.000 1.234 121 T HN -0.092 nan 8.240 nan 0.000 0.526 122 L N 0.712 121.955 121.223 0.033 0.000 2.046 122 L HA 0.089 4.183 4.340 -0.411 0.000 0.208 122 L C 2.618 179.444 176.870 -0.072 0.000 1.077 122 L CA 2.155 56.986 54.840 -0.015 0.000 0.747 122 L CB -0.935 41.104 42.059 -0.033 0.000 0.896 122 L HN 0.962 nan 8.230 nan 0.000 0.432 123 E N -0.811 119.348 120.200 -0.069 0.000 2.077 123 E HA -0.250 3.853 4.350 -0.411 0.000 0.193 123 E C 1.676 178.233 176.600 -0.072 0.000 0.989 123 E CA 1.511 57.871 56.400 -0.066 0.000 0.800 123 E CB -0.026 29.639 29.700 -0.060 0.000 0.746 123 E HN 0.562 nan 8.360 nan 0.000 0.452 124 D N 0.613 120.969 120.400 -0.072 0.000 2.097 124 D HA -0.177 4.216 4.640 -0.411 0.000 0.195 124 D C 2.195 178.422 176.300 -0.121 0.000 0.989 124 D CA 0.892 54.844 54.000 -0.079 0.000 0.827 124 D CB -0.321 40.439 40.800 -0.067 0.000 0.966 124 D HN 0.275 nan 8.370 nan 0.000 0.456 125 L N 0.468 121.595 121.223 -0.161 0.000 2.012 125 L HA -0.161 3.933 4.340 -0.411 0.000 0.210 125 L C 2.656 179.424 176.870 -0.170 0.000 1.073 125 L CA 1.215 55.916 54.840 -0.231 0.000 0.748 125 L CB -0.325 41.572 42.059 -0.269 0.000 0.891 125 L HN -0.048 nan 8.230 nan 0.000 0.431 126 R N 0.663 121.085 120.500 -0.130 0.000 2.120 126 R HA -0.173 3.921 4.340 -0.411 0.000 0.234 126 R C 2.110 178.360 176.300 -0.083 0.000 1.123 126 R CA 1.565 57.602 56.100 -0.104 0.000 0.975 126 R CB -0.219 30.030 30.300 -0.086 0.000 0.866 126 R HN 0.497 nan 8.270 nan 0.000 0.446 127 K N -0.619 119.735 120.400 -0.076 0.000 2.426 127 K HA 0.074 4.148 4.320 -0.411 0.000 0.193 127 K C 0.529 177.097 176.600 -0.053 0.000 1.028 127 K CA 0.592 56.845 56.287 -0.056 0.000 1.047 127 K CB 0.387 32.860 32.500 -0.046 0.000 0.821 127 K HN 0.006 nan 8.250 nan 0.000 0.513 128 N N 1.797 120.453 118.700 -0.074 0.000 2.416 128 N HA 0.071 4.565 4.740 -0.411 0.000 0.267 128 N C -0.075 175.395 175.510 -0.067 0.000 1.294 128 N CA -0.015 52.998 53.050 -0.062 0.000 0.891 128 N CB 0.889 39.332 38.487 -0.074 0.000 1.238 128 N HN 0.303 nan 8.380 nan 0.000 0.508 129 E N 0.966 121.127 120.200 -0.064 0.000 2.130 129 E HA -0.208 3.895 4.350 -0.411 0.000 0.196 129 E C 1.107 177.697 176.600 -0.016 0.000 0.998 129 E CA 1.248 57.615 56.400 -0.055 0.000 0.806 129 E CB 0.077 29.747 29.700 -0.051 0.000 0.738 129 E HN 0.471 nan 8.360 nan 0.000 0.459 130 D N 0.992 121.390 120.400 -0.003 0.000 2.311 130 D HA -0.195 4.199 4.640 -0.411 0.000 0.212 130 D C 1.127 177.451 176.300 0.040 0.000 0.972 130 D CA 0.992 55.002 54.000 0.018 0.000 0.887 130 D CB -0.194 40.615 40.800 0.014 0.000 0.915 130 D HN 0.134 nan 8.370 nan 0.000 0.497 131 K N -0.197 120.235 120.400 0.052 0.000 2.417 131 K HA 0.241 4.315 4.320 -0.411 0.000 0.196 131 K C 0.341 177.048 176.600 0.179 0.000 1.023 131 K CA -0.084 56.274 56.287 0.118 0.000 1.122 131 K CB 0.671 33.270 32.500 0.165 0.000 0.850 131 K HN 0.199 nan 8.250 nan 0.000 0.521 132 L N 2.013 123.300 121.223 0.107 0.000 2.331 132 L HA 0.251 4.345 4.340 -0.411 0.000 0.275 132 L C 0.115 177.046 176.870 0.102 0.000 1.022 132 L CA -1.247 53.667 54.840 0.124 0.000 0.812 132 L CB 1.134 43.210 42.059 0.029 0.000 1.257 132 L HN 0.106 nan 8.230 nan 0.000 0.435 133 N N -0.821 117.948 118.700 0.114 0.000 2.327 133 N HA -0.016 4.477 4.740 -0.411 0.000 0.257 133 N C 0.797 176.393 175.510 0.144 0.000 1.281 133 N CA -0.199 52.923 53.050 0.119 0.000 0.942 133 N CB 0.204 38.758 38.487 0.110 0.000 1.199 133 N HN 0.589 nan 8.380 nan 0.000 0.532 134 H N -1.167 117.953 119.070 0.084 0.000 2.265 134 H HA -0.214 4.095 4.556 -0.411 0.000 0.295 134 H C 1.945 177.355 175.328 0.137 0.000 1.084 134 H CA 2.596 58.696 56.048 0.088 0.000 1.261 134 H CB -0.702 29.104 29.762 0.074 0.000 1.360 134 H HN 0.812 nan 8.280 nan 0.000 0.487 135 H N -0.368 118.679 119.070 -0.039 0.000 2.289 135 H HA -0.187 4.122 4.556 -0.412 0.000 0.296 135 H C 2.306 177.600 175.328 -0.058 0.000 1.091 135 H CA 1.780 57.783 56.048 -0.075 0.000 1.274 135 H CB 0.114 29.889 29.762 0.021 0.000 1.364 135 H HN 0.541 nan 8.280 nan 0.000 0.490 136 Q N -0.075 119.814 119.800 0.149 0.000 2.181 136 Q HA -0.194 3.900 4.340 -0.411 0.000 0.205 136 Q C 2.501 178.512 176.000 0.018 0.000 0.980 136 Q CA 1.415 57.257 55.803 0.066 0.000 0.862 136 Q CB -0.096 28.672 28.738 0.051 0.000 0.905 136 Q HN 0.442 nan 8.270 nan 0.000 0.429 137 R N 0.475 120.963 120.500 -0.020 0.000 2.092 137 R HA -0.127 3.966 4.340 -0.411 0.000 0.231 137 R C 1.927 178.154 176.300 -0.122 0.000 1.119 137 R CA 1.094 57.148 56.100 -0.076 0.000 0.970 137 R CB 0.061 30.323 30.300 -0.064 0.000 0.864 137 R HN 0.188 nan 8.270 nan 0.000 0.440 138 I N 0.205 120.697 120.570 -0.129 0.000 2.439 138 I HA -0.050 3.873 4.170 -0.411 0.000 0.251 138 I C 2.358 178.487 176.117 0.020 0.000 1.139 138 I CA 1.308 62.553 61.300 -0.091 0.000 1.438 138 I CB -1.556 36.413 38.000 -0.053 0.000 1.085 138 I HN 0.354 nan 8.210 nan 0.000 0.427 139 G N 1.196 110.073 108.800 0.130 0.000 2.422 139 G HA2 -0.234 3.479 3.960 -0.411 0.000 0.218 139 G HA3 -0.234 3.479 3.960 -0.411 0.000 0.218 139 G C 1.743 176.679 174.900 0.060 0.000 1.146 139 G CA 0.535 45.764 45.100 0.214 0.000 0.769 139 G HN 0.326 nan 8.290 nan 0.000 0.547 140 L N 0.719 121.920 121.223 -0.036 0.000 2.072 140 L HA 0.159 4.252 4.340 -0.411 0.000 0.205 140 L C 2.625 179.406 176.870 -0.150 0.000 1.079 140 L CA 2.343 57.129 54.840 -0.090 0.000 0.752 140 L CB -0.569 41.406 42.059 -0.141 0.000 0.906 140 L HN 0.226 nan 8.230 nan 0.000 0.436 141 K N -1.167 119.059 120.400 -0.289 0.000 2.074 141 K HA -0.237 3.837 4.320 -0.411 0.000 0.209 141 K C 0.742 176.955 176.600 -0.645 0.000 1.048 141 K CA 2.017 57.989 56.287 -0.526 0.000 0.926 141 K CB -0.232 31.798 32.500 -0.784 0.000 0.713 141 K HN 0.440 nan 8.250 nan 0.000 0.444 142 Y N -0.476 119.578 120.300 -0.410 0.000 2.708 142 Y HA 0.117 4.421 4.550 -0.410 0.000 0.287 142 Y C 0.924 176.448 175.900 -0.627 0.000 1.145 142 Y CA -0.940 56.747 58.100 -0.688 0.000 1.249 142 Y CB -0.317 37.318 38.460 -1.375 0.000 1.152 142 Y HN 0.058 nan 8.280 nan 0.000 0.532 143 F N 1.102 120.886 119.950 -0.276 0.000 2.063 143 F HA -0.206 4.075 4.527 -0.410 0.000 0.298 143 F C 2.199 177.975 175.800 -0.040 0.000 1.109 143 F CA 2.206 60.133 58.000 -0.122 0.000 1.212 143 F CB -0.627 38.331 39.000 -0.071 0.000 0.973 143 F HN 0.173 nan 8.300 nan 0.000 0.480 144 G N -0.459 108.265 108.800 -0.127 0.000 2.421 144 G HA2 -0.278 3.435 3.960 -0.411 0.000 0.216 144 G HA3 -0.278 3.435 3.960 -0.411 0.000 0.216 144 G C 1.384 176.209 174.900 -0.124 0.000 1.171 144 G CA 1.029 46.030 45.100 -0.166 0.000 0.775 144 G HN 0.364 nan 8.290 nan 0.000 0.543 145 D N 0.473 120.837 120.400 -0.060 0.000 2.123 145 D HA -0.083 4.310 4.640 -0.411 0.000 0.196 145 D C 2.068 178.464 176.300 0.160 0.000 0.992 145 D CA 0.576 54.600 54.000 0.040 0.000 0.833 145 D CB -0.370 40.474 40.800 0.074 0.000 0.954 145 D HN 0.254 nan 8.370 nan 0.000 0.455 146 F N 1.207 121.135 119.950 -0.037 0.000 2.641 146 F HA -0.012 4.270 4.527 -0.408 0.000 0.298 146 F C 2.122 177.853 175.800 -0.115 0.000 1.146 146 F CA 0.356 58.319 58.000 -0.062 0.000 1.464 146 F CB -0.418 38.566 39.000 -0.026 0.000 1.101 146 F HN -0.026 nan 8.300 nan 0.000 0.585 147 E N 0.412 120.605 120.200 -0.012 0.000 2.250 147 E HA -0.024 4.079 4.350 -0.411 0.000 0.192 147 E C 0.692 177.282 176.600 -0.017 0.000 0.986 147 E CA 0.270 56.618 56.400 -0.087 0.000 0.849 147 E CB 0.054 29.622 29.700 -0.220 0.000 0.797 147 E HN 0.328 nan 8.360 nan 0.000 0.482 148 K N 1.619 122.029 120.400 0.016 0.000 2.295 148 K HA 0.161 4.234 4.320 -0.411 0.000 0.270 148 K C 0.514 177.135 176.600 0.034 0.000 1.011 148 K CA -0.348 55.957 56.287 0.030 0.000 0.953 148 K CB 0.898 33.426 32.500 0.047 0.000 0.956 148 K HN -0.182 nan 8.250 nan 0.000 0.477 149 R N 1.725 122.243 120.500 0.029 0.000 2.560 149 R HA 0.338 4.431 4.340 -0.411 0.000 0.270 149 R C 0.227 176.546 176.300 0.033 0.000 1.074 149 R CA -0.381 55.735 56.100 0.026 0.000 1.140 149 R CB 0.298 30.612 30.300 0.024 0.000 1.073 149 R HN 0.546 nan 8.270 nan 0.000 0.527 150 I N 3.285 123.871 120.570 0.027 0.000 2.355 150 I HA 0.248 4.172 4.170 -0.411 0.000 0.288 150 I C -2.114 174.027 176.117 0.040 0.000 0.999 150 I CA -2.376 58.941 61.300 0.030 0.000 1.163 150 I CB 1.879 39.884 38.000 0.007 0.000 1.316 150 I HN 0.124 nan 8.210 nan 0.000 0.454 151 P HA 0.114 nan 4.420 nan 0.000 0.268 151 P C 0.549 177.888 177.300 0.065 0.000 1.205 151 P CA -0.293 62.839 63.100 0.054 0.000 0.771 151 P CB 0.726 32.462 31.700 0.060 0.000 0.858 152 R N 2.725 123.272 120.500 0.079 0.000 2.117 152 R HA -0.242 3.852 4.340 -0.411 0.000 0.243 152 R C 1.865 178.238 176.300 0.122 0.000 1.143 152 R CA 1.849 58.029 56.100 0.133 0.000 0.968 152 R CB -0.232 30.128 30.300 0.100 0.000 0.863 152 R HN 0.556 nan 8.270 nan 0.000 0.444 153 E N 0.316 120.562 120.200 0.076 0.000 2.118 153 E HA -0.228 3.875 4.350 -0.411 0.000 0.195 153 E C 1.499 178.118 176.600 0.032 0.000 0.992 153 E CA 1.583 58.018 56.400 0.059 0.000 0.804 153 E CB 0.093 29.825 29.700 0.052 0.000 0.741 153 E HN 0.466 nan 8.360 nan 0.000 0.458 154 E N -0.546 119.666 120.200 0.019 0.000 2.152 154 E HA -0.133 3.971 4.350 -0.411 0.000 0.192 154 E C 2.067 178.625 176.600 -0.070 0.000 0.983 154 E CA 0.677 57.047 56.400 -0.050 0.000 0.818 154 E CB 0.050 29.720 29.700 -0.050 0.000 0.758 154 E HN 0.343 nan 8.360 nan 0.000 0.467 155 M N 0.363 119.945 119.600 -0.029 0.000 2.159 155 M HA -0.131 4.102 4.480 -0.411 0.000 0.263 155 M C 2.280 178.462 176.300 -0.196 0.000 1.063 155 M CA 1.252 56.481 55.300 -0.119 0.000 1.110 155 M CB -0.696 31.885 32.600 -0.032 0.000 1.374 155 M HN 0.185 nan 8.290 nan 0.000 0.411 156 L N -0.263 120.940 121.223 -0.034 0.000 2.046 156 L HA -0.253 3.840 4.340 -0.411 0.000 0.208 156 L C 2.572 179.392 176.870 -0.083 0.000 1.077 156 L CA 1.288 56.118 54.840 -0.016 0.000 0.747 156 L CB -0.648 41.457 42.059 0.078 0.000 0.896 156 L HN 0.394 nan 8.230 nan 0.000 0.432 157 Q N -0.573 119.175 119.800 -0.085 0.000 2.124 157 Q HA -0.200 3.893 4.340 -0.411 0.000 0.202 157 Q C 2.253 178.156 176.000 -0.161 0.000 0.977 157 Q CA 1.431 57.167 55.803 -0.111 0.000 0.850 157 Q CB -0.204 28.461 28.738 -0.121 0.000 0.901 157 Q HN 0.529 nan 8.270 nan 0.000 0.429 158 M N 0.488 119.994 119.600 -0.157 0.000 2.132 158 M HA -0.218 4.016 4.480 -0.411 0.000 0.263 158 M C 2.393 178.533 176.300 -0.267 0.000 1.065 158 M CA 1.508 56.713 55.300 -0.158 0.000 1.122 158 M CB -0.230 32.363 32.600 -0.013 0.000 1.365 158 M HN 0.222 nan 8.290 nan 0.000 0.411 159 Q N 0.653 120.297 119.800 -0.260 0.000 2.050 159 Q HA -0.262 3.831 4.340 -0.411 0.000 0.202 159 Q C 1.623 177.500 176.000 -0.205 0.000 0.980 159 Q CA 2.139 57.787 55.803 -0.259 0.000 0.840 159 Q CB -0.113 28.449 28.738 -0.295 0.000 0.898 159 Q HN 0.402 nan 8.270 nan 0.000 0.424 160 D N 0.106 120.401 120.400 -0.175 0.000 2.116 160 D HA -0.183 4.211 4.640 -0.411 0.000 0.193 160 D C 1.819 178.000 176.300 -0.197 0.000 0.998 160 D CA 1.627 55.541 54.000 -0.144 0.000 0.836 160 D CB -0.230 40.503 40.800 -0.111 0.000 0.951 160 D HN 0.417 nan 8.370 nan 0.000 0.449 161 I N -0.401 119.994 120.570 -0.293 0.000 2.142 161 I HA -0.237 3.686 4.170 -0.411 0.000 0.240 161 I C 2.521 178.379 176.117 -0.430 0.000 1.078 161 I CA 0.597 61.656 61.300 -0.401 0.000 1.343 161 I CB -0.285 37.326 38.000 -0.648 0.000 1.046 161 I HN -0.025 nan 8.210 nan 0.000 0.405 162 V N 0.772 120.397 119.914 -0.481 0.000 2.287 162 V HA -0.280 3.593 4.120 -0.411 0.000 0.248 162 V C 2.411 178.379 176.094 -0.210 0.000 1.053 162 V CA 1.693 63.787 62.300 -0.344 0.000 1.027 162 V CB -0.517 31.160 31.823 -0.243 0.000 0.646 162 V HN 0.276 nan 8.190 nan 0.000 0.447 163 L N 0.187 121.310 121.223 -0.166 0.000 2.027 163 L HA -0.115 3.978 4.340 -0.411 0.000 0.206 163 L C 2.288 179.102 176.870 -0.094 0.000 1.074 163 L CA 1.790 56.569 54.840 -0.102 0.000 0.745 163 L CB -1.090 40.927 42.059 -0.071 0.000 0.898 163 L HN 0.323 nan 8.230 nan 0.000 0.433 164 N N -0.523 118.110 118.700 -0.112 0.000 2.166 164 N HA -0.167 4.326 4.740 -0.411 0.000 0.186 164 N C 1.700 177.153 175.510 -0.094 0.000 1.019 164 N CA 1.039 54.035 53.050 -0.090 0.000 0.856 164 N CB 0.023 38.453 38.487 -0.096 0.000 0.993 164 N HN 0.365 nan 8.380 nan 0.000 0.426 165 E N 0.712 120.830 120.200 -0.138 0.000 2.106 165 E HA -0.044 4.059 4.350 -0.411 0.000 0.192 165 E C 2.187 178.716 176.600 -0.117 0.000 0.984 165 E CA 0.324 56.645 56.400 -0.132 0.000 0.806 165 E CB -0.308 29.286 29.700 -0.177 0.000 0.750 165 E HN 0.112 nan 8.360 nan 0.000 0.458 166 V N 1.681 121.512 119.914 -0.137 0.000 2.358 166 V HA -0.228 3.646 4.120 -0.411 0.000 0.246 166 V C 2.535 178.620 176.094 -0.015 0.000 1.047 166 V CA 1.723 63.926 62.300 -0.162 0.000 1.035 166 V CB -0.378 31.329 31.823 -0.193 0.000 0.658 166 V HN 0.221 nan 8.190 nan 0.000 0.452 167 K N 0.228 120.628 120.400 0.001 0.000 2.063 167 K HA -0.234 3.839 4.320 -0.411 0.000 0.208 167 K C 2.194 178.823 176.600 0.048 0.000 1.048 167 K CA 1.641 57.955 56.287 0.044 0.000 0.928 167 K CB -0.108 32.397 32.500 0.009 0.000 0.713 167 K HN 0.403 nan 8.250 nan 0.000 0.442 168 K N 0.116 120.523 120.400 0.011 0.000 2.147 168 K HA -0.107 3.966 4.320 -0.411 0.000 0.205 168 K C 1.982 178.605 176.600 0.039 0.000 1.049 168 K CA 1.289 57.582 56.287 0.010 0.000 0.936 168 K CB 0.031 32.519 32.500 -0.020 0.000 0.722 168 K HN -0.006 nan 8.250 nan 0.000 0.446 169 V N 0.799 120.749 119.914 0.061 0.000 2.270 169 V HA -0.134 3.739 4.120 -0.411 0.000 0.245 169 V C 0.708 176.920 176.094 0.195 0.000 1.043 169 V CA 1.287 63.657 62.300 0.117 0.000 1.014 169 V CB -0.126 31.770 31.823 0.122 0.000 0.645 169 V HN 0.367 nan 8.190 nan 0.000 0.447 170 D N -1.609 118.974 120.400 0.305 0.000 2.764 170 D HA 0.133 4.526 4.640 -0.411 0.000 0.227 170 D C 0.832 177.253 176.300 0.201 0.000 1.347 170 D CA 0.536 54.673 54.000 0.227 0.000 0.953 170 D CB 1.997 42.895 40.800 0.163 0.000 1.476 170 D HN 0.164 nan 8.370 nan 0.000 0.585 171 S N 2.540 118.292 115.700 0.087 0.000 2.465 171 S HA -0.144 4.079 4.470 -0.411 0.000 0.241 171 S C 1.053 175.658 174.600 0.007 0.000 1.000 171 S CA 0.892 59.120 58.200 0.048 0.000 0.964 171 S CB -0.089 63.120 63.200 0.014 0.000 0.763 171 S HN 0.579 nan 8.310 nan 0.000 0.512 172 E N -0.385 119.774 120.200 -0.068 0.000 2.478 172 E HA 0.112 4.216 4.350 -0.411 0.000 0.194 172 E C -0.553 175.913 176.600 -0.224 0.000 1.045 172 E CA -0.147 56.116 56.400 -0.229 0.000 0.868 172 E CB 0.039 29.465 29.700 -0.457 0.000 0.885 172 E HN 0.607 nan 8.360 nan 0.000 0.505 173 Y N 0.557 120.837 120.300 -0.033 0.000 2.379 173 Y HA 0.164 4.467 4.550 -0.412 0.000 0.337 173 Y C 0.525 176.425 175.900 0.001 0.000 1.238 173 Y CA 0.252 58.383 58.100 0.052 0.000 1.405 173 Y CB 0.582 39.112 38.460 0.116 0.000 1.310 173 Y HN -0.131 nan 8.280 nan 0.000 0.569 174 I N 2.460 123.161 120.570 0.219 0.000 2.500 174 I HA 0.476 4.400 4.170 -0.411 0.000 0.286 174 I C -0.871 175.323 176.117 0.127 0.000 1.063 174 I CA -0.795 60.565 61.300 0.101 0.000 1.062 174 I CB 1.444 39.447 38.000 0.004 0.000 1.223 174 I HN 0.608 nan 8.210 nan 0.000 0.435 175 A N 4.341 127.215 122.820 0.090 0.000 2.318 175 A HA 0.857 4.930 4.320 -0.411 0.000 0.324 175 A C -0.388 177.256 177.584 0.101 0.000 1.170 175 A CA -0.393 51.697 52.037 0.089 0.000 0.810 175 A CB 1.001 20.013 19.000 0.021 0.000 1.198 175 A HN 0.593 nan 8.150 nan 0.000 0.484 176 T N 1.991 116.640 114.554 0.158 0.000 2.841 176 T HA 0.440 4.543 4.350 -0.411 0.000 0.285 176 T C -0.381 174.412 174.700 0.155 0.000 0.991 176 T CA -0.378 61.830 62.100 0.179 0.000 0.966 176 T CB 1.307 70.346 68.868 0.284 0.000 0.962 176 T HN 0.422 nan 8.240 nan 0.000 0.438 177 V N 3.403 123.380 119.914 0.105 0.000 2.455 177 V HA 0.217 4.091 4.120 -0.411 0.000 0.273 177 V C 0.569 176.748 176.094 0.141 0.000 1.045 177 V CA -0.293 62.028 62.300 0.035 0.000 0.976 177 V CB -0.106 31.598 31.823 -0.199 0.000 0.993 177 V HN 1.088 nan 8.190 nan 0.000 0.475 178 C N 3.210 122.519 119.300 0.014 0.000 3.015 178 C HA 0.931 5.145 4.460 -0.411 0.000 0.161 178 C C 1.506 176.433 174.990 -0.105 0.000 2.859 178 C CA 0.384 59.387 59.018 -0.025 0.000 1.951 178 C CB 0.040 27.740 27.740 -0.066 0.000 3.072 178 C HN 1.241 nan 8.230 nan 0.000 0.388 179 G N 0.983 109.633 108.800 -0.250 0.000 2.598 179 G HA2 -0.288 3.425 3.960 -0.411 0.000 0.269 179 G HA3 -0.288 3.425 3.960 -0.411 0.000 0.269 179 G C 0.964 175.816 174.900 -0.079 0.000 1.289 179 G CA 1.114 46.088 45.100 -0.209 0.000 0.926 179 G HN 1.554 nan 8.290 nan 0.000 0.567 180 S N -0.944 114.724 115.700 -0.053 0.000 2.419 180 S HA -0.066 4.158 4.470 -0.411 0.000 0.233 180 S C 2.113 176.713 174.600 -0.001 0.000 1.016 180 S CA 2.092 60.273 58.200 -0.031 0.000 0.974 180 S CB -0.299 62.889 63.200 -0.021 0.000 0.786 180 S HN 1.323 nan 8.310 nan 0.000 0.492 181 F N 2.907 122.803 119.950 -0.089 0.000 2.095 181 F HA -0.002 4.281 4.527 -0.408 0.000 0.298 181 F C 2.644 178.410 175.800 -0.057 0.000 1.104 181 F CA 1.702 59.662 58.000 -0.067 0.000 1.232 181 F CB -0.346 38.615 39.000 -0.066 0.000 0.987 181 F HN 0.124 nan 8.300 nan 0.000 0.475 182 R N 0.358 120.873 120.500 0.025 0.000 2.148 182 R HA -0.044 4.049 4.340 -0.411 0.000 0.227 182 R C 1.963 178.179 176.300 -0.140 0.000 1.103 182 R CA 0.956 57.021 56.100 -0.058 0.000 0.983 182 R CB -0.163 30.169 30.300 0.055 0.000 0.874 182 R HN 0.254 nan 8.270 nan 0.000 0.451 183 R N -0.626 119.795 120.500 -0.133 0.000 2.313 183 R HA 0.078 4.172 4.340 -0.411 0.000 0.199 183 R C 0.689 176.889 176.300 -0.167 0.000 0.958 183 R CA 0.633 56.647 56.100 -0.143 0.000 1.047 183 R CB 0.436 30.659 30.300 -0.127 0.000 0.955 183 R HN 0.467 nan 8.270 nan 0.000 0.481 184 G N 0.831 109.488 108.800 -0.239 0.000 2.143 184 G HA2 -0.323 3.391 3.960 -0.411 0.000 0.248 184 G HA3 -0.323 3.391 3.960 -0.411 0.000 0.248 184 G C 0.261 175.051 174.900 -0.184 0.000 0.991 184 G CA 0.105 45.053 45.100 -0.254 0.000 0.689 184 G HN 0.522 nan 8.290 nan 0.000 0.522 185 A N -0.217 122.518 122.820 -0.142 0.000 2.483 185 A HA 0.563 4.637 4.320 -0.411 0.000 0.238 185 A C 1.317 178.868 177.584 -0.055 0.000 1.070 185 A CA 0.660 52.651 52.037 -0.077 0.000 0.770 185 A CB 0.337 19.313 19.000 -0.041 0.000 1.008 185 A HN 0.252 nan 8.150 nan 0.000 0.497 186 E N 0.125 120.305 120.200 -0.033 0.000 2.482 186 E HA 0.007 4.110 4.350 -0.411 0.000 0.196 186 E C 0.283 176.894 176.600 0.018 0.000 1.047 186 E CA 1.118 57.511 56.400 -0.011 0.000 0.869 186 E CB -0.128 29.565 29.700 -0.012 0.000 0.836 186 E HN 0.756 nan 8.360 nan 0.000 0.520 187 S N -1.629 114.085 115.700 0.022 0.000 2.552 187 S HA 0.597 4.820 4.470 -0.411 0.000 0.272 187 S C -0.585 174.036 174.600 0.035 0.000 1.150 187 S CA -0.880 57.342 58.200 0.037 0.000 0.849 187 S CB 2.135 65.351 63.200 0.026 0.000 1.113 187 S HN -0.130 nan 8.310 nan 0.000 0.458 188 S N 0.090 115.813 115.700 0.038 0.000 2.599 188 S HA 0.734 4.958 4.470 -0.411 0.000 0.287 188 S C 0.996 175.596 174.600 -0.001 0.000 1.105 188 S CA -0.450 57.763 58.200 0.021 0.000 0.899 188 S CB 1.620 64.844 63.200 0.039 0.000 1.100 188 S HN 1.176 nan 8.310 nan 0.000 0.482 189 G N 0.398 109.187 108.800 -0.019 0.000 2.623 189 G HA2 0.271 3.984 3.960 -0.411 0.000 0.214 189 G HA3 0.271 3.984 3.960 -0.411 0.000 0.214 189 G C -0.032 174.829 174.900 -0.066 0.000 1.138 189 G CA 0.605 45.686 45.100 -0.031 0.000 0.794 189 G HN 0.784 nan 8.290 nan 0.000 0.535 190 D N -2.189 118.164 120.400 -0.078 0.000 2.792 190 D HA 0.301 4.694 4.640 -0.411 0.000 0.335 190 D C -0.827 175.409 176.300 -0.106 0.000 1.353 190 D CA -0.840 53.091 54.000 -0.114 0.000 0.839 190 D CB 0.489 41.195 40.800 -0.157 0.000 1.396 190 D HN -0.031 nan 8.370 nan 0.000 0.479 191 M N 0.427 119.959 119.600 -0.114 0.000 2.243 191 M HA 0.432 4.665 4.480 -0.411 0.000 0.324 191 M C -1.824 174.400 176.300 -0.127 0.000 1.031 191 M CA -0.457 54.773 55.300 -0.117 0.000 0.949 191 M CB 1.462 34.014 32.600 -0.080 0.000 1.615 191 M HN 0.242 nan 8.290 nan 0.000 0.430 192 D N 4.907 125.177 120.400 -0.217 0.000 2.408 192 D HA 0.446 4.839 4.640 -0.411 0.000 0.243 192 D C -1.113 175.071 176.300 -0.194 0.000 1.075 192 D CA -0.183 53.592 54.000 -0.374 0.000 0.832 192 D CB 2.413 42.633 40.800 -0.966 0.000 1.162 192 D HN 0.365 nan 8.370 nan 0.000 0.515 193 V N 2.874 122.866 119.914 0.131 0.000 2.444 193 V HA 0.257 4.130 4.120 -0.411 0.000 0.294 193 V C -0.226 176.146 176.094 0.464 0.000 1.022 193 V CA -0.896 61.540 62.300 0.227 0.000 0.850 193 V CB 1.913 33.824 31.823 0.145 0.000 0.992 193 V HN 0.345 nan 8.190 nan 0.000 0.426 194 L N 5.856 127.336 121.223 0.428 0.000 2.289 194 L HA 0.722 4.815 4.340 -0.411 0.000 0.285 194 L C -0.787 176.252 176.870 0.281 0.000 1.049 194 L CA -0.071 55.006 54.840 0.395 0.000 0.804 194 L CB 1.331 43.636 42.059 0.410 0.000 1.195 194 L HN 0.643 nan 8.230 nan 0.000 0.428 195 L N 4.628 126.001 121.223 0.251 0.000 2.386 195 L HA 0.857 4.950 4.340 -0.411 0.000 0.271 195 L C -0.457 176.593 176.870 0.302 0.000 0.993 195 L CA 0.192 55.177 54.840 0.242 0.000 0.819 195 L CB 2.170 44.338 42.059 0.182 0.000 1.294 195 L HN 0.864 nan 8.230 nan 0.000 0.414 196 T N 0.215 114.958 114.554 0.315 0.000 2.896 196 T HA 0.611 4.714 4.350 -0.411 0.000 0.297 196 T C -1.207 173.700 174.700 0.345 0.000 1.108 196 T CA -0.650 61.636 62.100 0.309 0.000 1.004 196 T CB 1.548 70.528 68.868 0.186 0.000 1.159 196 T HN 0.778 nan 8.240 nan 0.000 0.499 197 H N 1.354 120.523 119.070 0.166 0.000 3.086 197 H HA 0.322 4.632 4.556 -0.411 0.000 0.353 197 H C -2.475 172.865 175.328 0.020 0.000 1.134 197 H CA -1.710 54.345 56.048 0.012 0.000 1.248 197 H CB 2.782 32.458 29.762 -0.144 0.000 1.878 197 H HN 0.443 nan 8.280 nan 0.000 0.527 198 P HA -0.119 nan 4.420 nan 0.000 0.218 198 P C 1.031 178.402 177.300 0.118 0.000 1.146 198 P CA 0.976 64.047 63.100 -0.049 0.000 0.813 198 P CB 0.354 31.958 31.700 -0.159 0.000 0.778 199 S N -1.347 114.570 115.700 0.362 0.000 2.481 199 S HA -0.019 4.204 4.470 -0.411 0.000 0.231 199 S C 0.555 175.310 174.600 0.258 0.000 0.996 199 S CA 0.254 58.608 58.200 0.257 0.000 0.942 199 S CB -0.569 62.743 63.200 0.185 0.000 0.768 199 S HN 0.134 nan 8.310 nan 0.000 0.520 200 F N 3.113 123.121 119.950 0.098 0.000 2.382 200 F HA 0.506 4.787 4.527 -0.411 0.000 0.361 200 F C 0.151 175.983 175.800 0.053 0.000 1.109 200 F CA -0.953 57.082 58.000 0.058 0.000 1.031 200 F CB 0.653 39.694 39.000 0.068 0.000 1.234 200 F HN -0.054 nan 8.300 nan 0.000 0.445 201 T N 0.343 114.731 114.554 -0.277 0.000 2.831 201 T HA 0.340 4.443 4.350 -0.411 0.000 0.287 201 T C 0.828 175.296 174.700 -0.386 0.000 1.070 201 T CA -0.042 61.850 62.100 -0.347 0.000 1.010 201 T CB 1.173 69.964 68.868 -0.129 0.000 1.264 201 T HN 0.421 nan 8.240 nan 0.000 0.532 202 S N -0.862 114.673 115.700 -0.276 0.000 2.507 202 S HA -0.052 4.171 4.470 -0.411 0.000 0.235 202 S C 1.504 176.034 174.600 -0.118 0.000 0.988 202 S CA 1.054 59.127 58.200 -0.213 0.000 0.944 202 S CB -0.524 62.586 63.200 -0.151 0.000 0.762 202 S HN 0.759 nan 8.310 nan 0.000 0.526 203 E N 2.139 122.287 120.200 -0.086 0.000 2.190 203 E HA 0.139 4.243 4.350 -0.411 0.000 0.191 203 E C 0.511 177.103 176.600 -0.014 0.000 0.978 203 E CA 0.706 57.082 56.400 -0.040 0.000 0.839 203 E CB 0.456 30.139 29.700 -0.027 0.000 0.787 203 E HN 0.685 nan 8.360 nan 0.000 0.473 204 S N -2.569 113.132 115.700 0.001 0.000 2.611 204 S HA 0.399 4.622 4.470 -0.411 0.000 0.270 204 S C -0.940 173.739 174.600 0.132 0.000 1.131 204 S CA -0.908 57.323 58.200 0.052 0.000 0.826 204 S CB 1.284 64.506 63.200 0.037 0.000 1.095 204 S HN -0.136 nan 8.310 nan 0.000 0.461 205 T N 1.820 116.465 114.554 0.152 0.000 2.963 205 T HA 0.419 4.522 4.350 -0.411 0.000 0.343 205 T C 0.519 175.272 174.700 0.088 0.000 1.146 205 T CA -0.723 61.494 62.100 0.195 0.000 1.016 205 T CB 0.936 69.894 68.868 0.149 0.000 1.046 205 T HN 0.625 nan 8.240 nan 0.000 0.496 206 K N 1.565 122.015 120.400 0.083 0.000 2.418 206 K HA 0.131 4.204 4.320 -0.411 0.000 0.195 206 K C 0.649 177.256 176.600 0.012 0.000 1.035 206 K CA 0.614 56.926 56.287 0.042 0.000 1.003 206 K CB 0.484 33.013 32.500 0.047 0.000 0.793 206 K HN 0.507 nan 8.250 nan 0.000 0.494 207 Q N 0.688 120.484 119.800 -0.008 0.000 2.305 207 Q HA 0.296 4.389 4.340 -0.411 0.000 0.271 207 Q C -2.608 173.346 176.000 -0.077 0.000 1.046 207 Q CA -2.038 53.730 55.803 -0.057 0.000 0.798 207 Q CB 2.730 31.394 28.738 -0.123 0.000 1.286 207 Q HN -0.032 nan 8.270 nan 0.000 0.435 208 P HA 0.211 nan 4.420 nan 0.000 0.283 208 P C -0.906 176.355 177.300 -0.066 0.000 1.278 208 P CA -0.315 62.741 63.100 -0.073 0.000 0.834 208 P CB 0.931 32.597 31.700 -0.057 0.000 1.150 209 K N -0.497 119.867 120.400 -0.060 0.000 3.020 209 K HA -0.173 3.900 4.320 -0.411 0.000 0.266 209 K C 1.304 177.927 176.600 0.038 0.000 1.067 209 K CA 0.120 56.408 56.287 0.002 0.000 0.780 209 K CB -1.861 30.657 32.500 0.029 0.000 1.220 209 K HN 0.372 nan 8.250 nan 0.000 0.483 210 L N -0.223 120.985 121.223 -0.025 0.000 2.012 210 L HA -0.222 3.872 4.340 -0.411 0.000 0.210 210 L C 2.324 179.268 176.870 0.124 0.000 1.073 210 L CA 1.623 56.485 54.840 0.036 0.000 0.748 210 L CB -0.320 41.707 42.059 -0.052 0.000 0.891 210 L HN 0.339 nan 8.230 nan 0.000 0.431 211 L N -0.846 120.406 121.223 0.048 0.000 2.072 211 L HA -0.207 3.886 4.340 -0.411 0.000 0.205 211 L C 2.507 179.385 176.870 0.012 0.000 1.079 211 L CA 1.761 56.620 54.840 0.032 0.000 0.752 211 L CB -0.700 41.383 42.059 0.039 0.000 0.906 211 L HN 0.204 nan 8.230 nan 0.000 0.436 212 H N -0.451 118.593 119.070 -0.044 0.000 2.289 212 H HA -0.202 4.107 4.556 -0.411 0.000 0.296 212 H C 2.250 177.538 175.328 -0.066 0.000 1.091 212 H CA 2.448 58.465 56.048 -0.052 0.000 1.274 212 H CB -0.022 29.721 29.762 -0.031 0.000 1.364 212 H HN 0.477 nan 8.280 nan 0.000 0.490 213 Q N -0.581 119.222 119.800 0.005 0.000 2.096 213 Q HA -0.174 3.920 4.340 -0.411 0.000 0.208 213 Q C 2.540 178.452 176.000 -0.146 0.000 0.993 213 Q CA 2.002 57.778 55.803 -0.045 0.000 0.862 213 Q CB -0.212 28.572 28.738 0.077 0.000 0.915 213 Q HN 0.365 nan 8.270 nan 0.000 0.416 214 V N 0.057 119.859 119.914 -0.187 0.000 2.307 214 V HA -0.223 3.651 4.120 -0.411 0.000 0.245 214 V C 2.276 178.198 176.094 -0.286 0.000 1.045 214 V CA 1.397 63.526 62.300 -0.285 0.000 1.024 214 V CB -0.406 31.182 31.823 -0.392 0.000 0.651 214 V HN 0.189 nan 8.190 nan 0.000 0.449 215 V N -0.091 119.618 119.914 -0.342 0.000 2.287 215 V HA -0.327 3.546 4.120 -0.411 0.000 0.248 215 V C 2.434 178.313 176.094 -0.358 0.000 1.053 215 V CA 2.437 64.457 62.300 -0.466 0.000 1.027 215 V CB -0.614 30.857 31.823 -0.586 0.000 0.646 215 V HN 0.672 nan 8.190 nan 0.000 0.447 216 E N -0.146 119.830 120.200 -0.373 0.000 2.058 216 E HA -0.352 3.751 4.350 -0.411 0.000 0.194 216 E C 2.259 178.743 176.600 -0.194 0.000 0.997 216 E CA 1.905 58.124 56.400 -0.301 0.000 0.801 216 E CB -0.113 29.380 29.700 -0.345 0.000 0.746 216 E HN 0.598 nan 8.360 nan 0.000 0.450 217 Q N 0.595 120.288 119.800 -0.178 0.000 2.084 217 Q HA -0.126 3.967 4.340 -0.411 0.000 0.202 217 Q C 2.111 178.035 176.000 -0.126 0.000 0.978 217 Q CA 1.563 57.284 55.803 -0.137 0.000 0.844 217 Q CB -0.274 28.388 28.738 -0.128 0.000 0.898 217 Q HN 0.411 nan 8.270 nan 0.000 0.426 218 L N -0.130 121.017 121.223 -0.127 0.000 2.201 218 L HA -0.169 3.924 4.340 -0.411 0.000 0.212 218 L C 2.449 179.313 176.870 -0.010 0.000 1.105 218 L CA 1.235 56.051 54.840 -0.040 0.000 0.775 218 L CB -0.323 41.735 42.059 -0.001 0.000 0.913 218 L HN 0.347 nan 8.230 nan 0.000 0.440 219 Q N -0.227 119.526 119.800 -0.078 0.000 2.137 219 Q HA -0.192 3.902 4.340 -0.411 0.000 0.198 219 Q C 2.140 178.072 176.000 -0.115 0.000 0.960 219 Q CA 0.924 56.697 55.803 -0.050 0.000 0.847 219 Q CB 0.001 28.706 28.738 -0.055 0.000 0.915 219 Q HN 0.353 nan 8.270 nan 0.000 0.448 220 K N 1.092 121.399 120.400 -0.154 0.000 2.063 220 K HA -0.136 3.938 4.320 -0.411 0.000 0.208 220 K C 1.699 178.052 176.600 -0.411 0.000 1.048 220 K CA 1.628 57.779 56.287 -0.226 0.000 0.928 220 K CB 0.044 32.454 32.500 -0.150 0.000 0.713 220 K HN 0.232 nan 8.250 nan 0.000 0.442 221 V N -2.065 117.687 119.914 -0.271 0.000 3.620 221 V HA 0.086 3.959 4.120 -0.411 0.000 0.286 221 V C -0.273 175.745 176.094 -0.127 0.000 1.288 221 V CA 0.171 62.335 62.300 -0.226 0.000 1.178 221 V CB -0.953 30.820 31.823 -0.083 0.000 0.986 221 V HN 0.432 nan 8.190 nan 0.000 0.431 222 H N -2.534 116.576 119.070 0.067 0.000 2.992 222 H HA -0.239 4.071 4.556 -0.411 0.000 0.266 222 H C 0.790 176.179 175.328 0.103 0.000 1.200 222 H CA 1.369 57.460 56.048 0.073 0.000 1.135 222 H CB -2.099 27.700 29.762 0.060 0.000 1.282 222 H HN 0.645 nan 8.280 nan 0.000 0.351 223 F N 0.842 120.804 119.950 0.021 0.000 2.147 223 F HA 0.220 4.500 4.527 -0.413 0.000 0.291 223 F C 1.412 177.215 175.800 0.005 0.000 1.093 223 F CA 0.536 58.529 58.000 -0.012 0.000 1.263 223 F CB 0.293 39.258 39.000 -0.058 0.000 1.036 223 F HN 0.061 nan 8.300 nan 0.000 0.481 224 I N 1.430 121.993 120.570 -0.012 0.000 2.416 224 I HA 0.072 3.996 4.170 -0.411 0.000 0.288 224 I C 1.142 177.281 176.117 0.036 0.000 1.051 224 I CA 0.436 61.701 61.300 -0.058 0.000 1.375 224 I CB 1.330 39.325 38.000 -0.007 0.000 1.407 224 I HN 0.249 nan 8.210 nan 0.000 0.516 225 T N 0.060 114.651 114.554 0.062 0.000 2.969 225 T HA 0.272 4.376 4.350 -0.411 0.000 0.250 225 T C 0.085 174.902 174.700 0.195 0.000 1.021 225 T CA -0.077 62.114 62.100 0.151 0.000 1.003 225 T CB 0.179 69.178 68.868 0.217 0.000 1.040 225 T HN 0.537 nan 8.240 nan 0.000 0.492 226 D N -0.023 120.499 120.400 0.204 0.000 2.602 226 D HA 0.560 4.953 4.640 -0.411 0.000 0.236 226 D C -1.446 175.002 176.300 0.247 0.000 1.209 226 D CA -0.518 53.623 54.000 0.236 0.000 0.831 226 D CB 2.012 42.974 40.800 0.270 0.000 1.478 226 D HN -0.050 nan 8.370 nan 0.000 0.438 227 T N 1.020 115.724 114.554 0.251 0.000 2.812 227 T HA 0.326 4.430 4.350 -0.411 0.000 0.282 227 T C 0.819 175.569 174.700 0.083 0.000 0.990 227 T CA -0.521 61.670 62.100 0.151 0.000 0.960 227 T CB 1.077 70.113 68.868 0.280 0.000 0.948 227 T HN 0.246 nan 8.240 nan 0.000 0.438 228 L N 1.839 122.939 121.223 -0.204 0.000 2.168 228 L HA 0.232 4.326 4.340 -0.411 0.000 0.203 228 L C 1.079 177.876 176.870 -0.122 0.000 1.078 228 L CA 0.315 54.985 54.840 -0.283 0.000 0.780 228 L CB 0.102 41.764 42.059 -0.661 0.000 0.939 228 L HN 0.717 nan 8.230 nan 0.000 0.451 229 S N -1.003 114.579 115.700 -0.197 0.000 2.547 229 S HA 0.549 4.772 4.470 -0.411 0.000 0.270 229 S C -0.948 173.593 174.600 -0.099 0.000 1.150 229 S CA -0.899 57.258 58.200 -0.071 0.000 0.850 229 S CB 2.813 65.999 63.200 -0.024 0.000 1.118 229 S HN 0.111 nan 8.310 nan 0.000 0.461 230 K N 0.568 120.990 120.400 0.036 0.000 2.550 230 K HA 0.640 4.713 4.320 -0.411 0.000 0.252 230 K C -0.373 176.297 176.600 0.117 0.000 0.943 230 K CA -0.360 56.012 56.287 0.142 0.000 0.806 230 K CB 1.513 34.184 32.500 0.283 0.000 1.289 230 K HN 1.077 nan 8.250 nan 0.000 0.435 231 G N 1.227 110.099 108.800 0.120 0.000 3.086 231 G HA2 0.198 3.911 3.960 -0.411 0.000 0.282 231 G HA3 0.198 3.911 3.960 -0.411 0.000 0.282 231 G C -0.211 174.728 174.900 0.066 0.000 1.343 231 G CA -0.408 44.737 45.100 0.075 0.000 0.895 231 G HN 0.544 nan 8.290 nan 0.000 0.557 232 E N -0.455 119.757 120.200 0.020 0.000 2.204 232 E HA -0.075 4.028 4.350 -0.411 0.000 0.194 232 E C 2.234 178.808 176.600 -0.043 0.000 0.989 232 E CA 1.896 58.278 56.400 -0.029 0.000 0.824 232 E CB 0.086 29.744 29.700 -0.069 0.000 0.756 232 E HN 0.573 nan 8.360 nan 0.000 0.477 233 T N -3.192 111.370 114.554 0.015 0.000 3.016 233 T HA 0.251 4.355 4.350 -0.411 0.000 0.271 233 T C 0.534 175.293 174.700 0.099 0.000 0.968 233 T CA -0.398 61.730 62.100 0.048 0.000 0.891 233 T CB 0.713 69.640 68.868 0.099 0.000 1.149 233 T HN -0.146 nan 8.240 nan 0.000 0.524 234 K N 0.418 120.883 120.400 0.109 0.000 2.507 234 K HA 0.599 4.672 4.320 -0.411 0.000 0.251 234 K C -2.141 174.568 176.600 0.182 0.000 0.943 234 K CA -1.076 55.290 56.287 0.131 0.000 0.794 234 K CB 1.768 34.321 32.500 0.089 0.000 1.188 234 K HN 0.138 nan 8.250 nan 0.000 0.428 235 F N 5.020 125.010 119.950 0.067 0.000 2.495 235 F HA 0.532 4.812 4.527 -0.413 0.000 0.327 235 F C -1.182 174.654 175.800 0.059 0.000 1.103 235 F CA -0.796 57.239 58.000 0.058 0.000 0.949 235 F CB 1.597 40.627 39.000 0.051 0.000 1.142 235 F HN 0.514 nan 8.300 nan 0.000 0.457 236 M N 6.681 125.766 119.600 -0.859 0.000 2.106 236 M HA 0.657 4.890 4.480 -0.411 0.000 0.288 236 M C -0.982 174.741 176.300 -0.961 0.000 0.941 236 M CA -0.068 54.860 55.300 -0.621 0.000 0.934 236 M CB 1.156 33.571 32.600 -0.309 0.000 1.551 236 M HN 0.847 nan 8.290 nan 0.000 0.437 237 G N 2.756 111.138 108.800 -0.697 0.000 2.772 237 G HA2 0.703 4.416 3.960 -0.411 0.000 0.284 237 G HA3 0.703 4.416 3.960 -0.411 0.000 0.284 237 G C -1.930 172.903 174.900 -0.112 0.000 1.217 237 G CA -0.479 44.386 45.100 -0.391 0.000 0.831 237 G HN 0.538 nan 8.290 nan 0.000 0.523 238 V N -0.136 119.797 119.914 0.032 0.000 2.789 238 V HA 0.658 4.531 4.120 -0.411 0.000 0.311 238 V C 0.068 176.116 176.094 -0.076 0.000 1.073 238 V CA -0.557 61.734 62.300 -0.015 0.000 0.921 238 V CB 0.948 32.792 31.823 0.035 0.000 1.009 238 V HN 1.410 nan 8.190 nan 0.000 0.426 239 C N 2.412 121.570 119.300 -0.238 0.000 3.213 239 C HA 0.956 5.169 4.460 -0.411 0.000 0.319 239 C C -0.924 173.745 174.990 -0.535 0.000 1.386 239 C CA -0.637 58.046 59.018 -0.558 0.000 1.494 239 C CB 1.686 28.768 27.740 -1.096 0.000 1.905 239 C HN 1.036 nan 8.230 nan 0.000 0.456 240 Q N 0.765 120.171 119.800 -0.658 0.000 2.327 240 Q HA 0.538 4.631 4.340 -0.411 0.000 0.265 240 Q C -1.800 174.085 176.000 -0.192 0.000 0.993 240 Q CA -0.500 55.052 55.803 -0.419 0.000 0.885 240 Q CB 1.712 30.129 28.738 -0.535 0.000 1.379 240 Q HN 0.891 nan 8.270 nan 0.000 0.408 241 L N 4.887 126.037 121.223 -0.122 0.000 2.439 241 L HA 0.412 4.505 4.340 -0.411 0.000 0.269 241 L C -1.845 175.057 176.870 0.053 0.000 1.179 241 L CA -1.499 53.300 54.840 -0.068 0.000 0.828 241 L CB 0.426 42.163 42.059 -0.536 0.000 1.106 241 L HN 0.539 nan 8.230 nan 0.000 0.467 242 P HA 0.137 nan 4.420 nan 0.000 0.278 242 P C -1.136 176.313 177.300 0.248 0.000 1.238 242 P CA -0.439 62.750 63.100 0.148 0.000 0.794 242 P CB 1.435 33.202 31.700 0.111 0.000 0.955 243 S N 1.650 117.473 115.700 0.205 0.000 2.718 243 S HA 0.543 4.766 4.470 -0.411 0.000 0.300 243 S C -0.012 174.640 174.600 0.088 0.000 1.117 243 S CA -0.850 57.452 58.200 0.170 0.000 1.002 243 S CB 1.578 64.800 63.200 0.037 0.000 1.092 243 S HN 0.287 nan 8.310 nan 0.000 0.542 244 K N 0.483 120.915 120.400 0.053 0.000 2.127 244 K HA 0.343 4.417 4.320 -0.411 0.000 0.240 244 K C -0.301 176.307 176.600 0.013 0.000 1.024 244 K CA -0.900 55.408 56.287 0.034 0.000 0.918 244 K CB 0.208 32.726 32.500 0.030 0.000 1.108 244 K HN 0.484 nan 8.250 nan 0.000 0.485 245 N N 2.197 120.904 118.700 0.012 0.000 2.412 245 N HA -0.077 4.416 4.740 -0.411 0.000 0.254 245 N C -0.333 175.175 175.510 -0.003 0.000 1.232 245 N CA 0.903 53.956 53.050 0.005 0.000 0.880 245 N CB 0.231 38.722 38.487 0.007 0.000 1.076 245 N HN 0.562 nan 8.380 nan 0.000 0.458 246 D N -1.385 119.011 120.400 -0.007 0.000 2.880 246 D HA -0.211 4.182 4.640 -0.411 0.000 0.198 246 D C -0.001 176.285 176.300 -0.024 0.000 1.059 246 D CA 1.533 55.526 54.000 -0.012 0.000 1.019 246 D CB -0.916 39.879 40.800 -0.010 0.000 1.112 246 D HN 0.880 nan 8.370 nan 0.000 0.424 247 E N 0.609 120.789 120.200 -0.032 0.000 2.277 247 E HA 0.353 4.457 4.350 -0.411 0.000 0.274 247 E C 0.239 176.791 176.600 -0.079 0.000 1.022 247 E CA -0.943 55.421 56.400 -0.061 0.000 0.853 247 E CB 1.679 31.333 29.700 -0.077 0.000 1.086 247 E HN 0.107 nan 8.360 nan 0.000 0.397 248 K N 2.067 122.407 120.400 -0.101 0.000 2.469 248 K HA -0.035 4.038 4.320 -0.411 0.000 0.274 248 K C -0.323 176.185 176.600 -0.152 0.000 0.983 248 K CA 0.058 56.284 56.287 -0.101 0.000 0.974 248 K CB 0.541 32.982 32.500 -0.098 0.000 0.913 248 K HN 0.523 nan 8.250 nan 0.000 0.493 249 E N 2.137 122.286 120.200 -0.085 0.000 2.383 249 E HA -0.005 4.098 4.350 -0.411 0.000 0.264 249 E C -0.650 175.896 176.600 -0.090 0.000 1.050 249 E CA -0.111 56.252 56.400 -0.062 0.000 0.896 249 E CB 0.412 30.121 29.700 0.015 0.000 0.982 249 E HN 0.365 nan 8.360 nan 0.000 0.424 250 Y N 1.332 121.611 120.300 -0.034 0.000 2.357 250 Y HA 0.103 4.407 4.550 -0.410 0.000 0.340 250 Y C -1.764 174.104 175.900 -0.054 0.000 1.260 250 Y CA -1.680 56.397 58.100 -0.038 0.000 1.425 250 Y CB -0.044 38.387 38.460 -0.049 0.000 1.326 250 Y HN 0.373 nan 8.280 nan 0.000 0.580 251 P HA 0.094 nan 4.420 nan 0.000 0.274 251 P C -1.194 176.134 177.300 0.048 0.000 1.231 251 P CA -0.137 63.036 63.100 0.122 0.000 0.790 251 P CB 0.460 32.233 31.700 0.121 0.000 0.951 252 H N 1.310 120.368 119.070 -0.021 0.000 2.707 252 H HA 0.357 4.666 4.556 -0.411 0.000 0.359 252 H C 0.550 175.881 175.328 0.005 0.000 1.113 252 H CA 0.569 56.528 56.048 -0.149 0.000 1.422 252 H CB 0.478 29.886 29.762 -0.590 0.000 1.443 252 H HN 0.152 nan 8.280 nan 0.000 0.591 253 R N 1.951 122.472 120.500 0.035 0.000 2.807 253 R HA 0.424 4.518 4.340 -0.411 0.000 0.276 253 R C -0.279 175.912 176.300 -0.182 0.000 0.979 253 R CA -1.089 54.998 56.100 -0.020 0.000 0.928 253 R CB 1.637 31.881 30.300 -0.094 0.000 1.191 253 R HN 0.541 nan 8.270 nan 0.000 0.471 254 R N 1.389 121.643 120.500 -0.410 0.000 2.390 254 R HA 0.415 4.509 4.340 -0.411 0.000 0.291 254 R C -0.008 176.146 176.300 -0.244 0.000 1.070 254 R CA -0.312 55.489 56.100 -0.498 0.000 1.014 254 R CB 0.694 30.591 30.300 -0.671 0.000 1.007 254 R HN 0.630 nan 8.270 nan 0.000 0.466 255 I N 1.951 122.428 120.570 -0.155 0.000 2.619 255 I HA 0.285 4.208 4.170 -0.411 0.000 0.292 255 I C -1.332 174.811 176.117 0.043 0.000 1.100 255 I CA -0.621 60.662 61.300 -0.027 0.000 1.043 255 I CB 2.327 40.357 38.000 0.049 0.000 1.239 255 I HN 0.430 nan 8.210 nan 0.000 0.420 256 D N 8.280 128.740 120.400 0.101 0.000 2.498 256 D HA 0.559 4.953 4.640 -0.411 0.000 0.247 256 D C -0.800 175.705 176.300 0.342 0.000 1.070 256 D CA -0.010 54.112 54.000 0.204 0.000 0.842 256 D CB 2.823 43.765 40.800 0.235 0.000 1.361 256 D HN 0.357 nan 8.370 nan 0.000 0.484 257 I N 1.354 122.156 120.570 0.387 0.000 2.466 257 I HA 0.352 4.275 4.170 -0.411 0.000 0.289 257 I C -0.359 175.922 176.117 0.274 0.000 1.026 257 I CA -0.824 60.685 61.300 0.347 0.000 1.078 257 I CB 2.163 40.324 38.000 0.269 0.000 1.249 257 I HN -0.055 nan 8.210 nan 0.000 0.429 258 R N 5.402 126.024 120.500 0.203 0.000 2.409 258 R HA 0.526 4.619 4.340 -0.411 0.000 0.313 258 R C -1.667 174.702 176.300 0.114 0.000 0.953 258 R CA -0.635 55.492 56.100 0.045 0.000 0.849 258 R CB 1.281 31.380 30.300 -0.334 0.000 1.171 258 R HN 0.555 nan 8.270 nan 0.000 0.458 259 L N 6.158 127.476 121.223 0.159 0.000 2.281 259 L HA 0.548 4.641 4.340 -0.411 0.000 0.285 259 L C -1.047 176.044 176.870 0.370 0.000 1.074 259 L CA 0.146 55.133 54.840 0.246 0.000 0.817 259 L CB 0.428 42.591 42.059 0.173 0.000 1.168 259 L HN 0.680 nan 8.230 nan 0.000 0.434 260 I N 6.381 127.180 120.570 0.382 0.000 2.646 260 I HA 0.423 4.347 4.170 -0.411 0.000 0.299 260 I C -2.153 174.082 176.117 0.196 0.000 1.036 260 I CA -2.306 59.202 61.300 0.346 0.000 1.074 260 I CB 2.155 40.285 38.000 0.217 0.000 1.258 260 I HN 0.475 nan 8.210 nan 0.000 0.430 261 P HA -0.030 nan 4.420 nan 0.000 0.262 261 P C 0.340 177.557 177.300 -0.137 0.000 1.182 261 P CA 0.192 62.966 63.100 -0.544 0.000 0.761 261 P CB 0.551 31.926 31.700 -0.543 0.000 0.795 262 K N 3.789 124.131 120.400 -0.096 0.000 2.113 262 K HA -0.210 3.863 4.320 -0.411 0.000 0.208 262 K C 1.204 177.802 176.600 -0.004 0.000 1.047 262 K CA 1.850 58.136 56.287 -0.003 0.000 0.928 262 K CB -0.148 32.346 32.500 -0.011 0.000 0.716 262 K HN 0.545 nan 8.250 nan 0.000 0.446 263 D N -0.368 120.012 120.400 -0.034 0.000 2.363 263 D HA -0.137 4.256 4.640 -0.411 0.000 0.226 263 D C 0.437 176.767 176.300 0.050 0.000 1.020 263 D CA 0.658 54.662 54.000 0.007 0.000 0.892 263 D CB 0.133 40.927 40.800 -0.009 0.000 0.900 263 D HN 0.375 nan 8.370 nan 0.000 0.531 264 Q N -0.595 119.234 119.800 0.048 0.000 2.165 264 Q HA 0.065 4.158 4.340 -0.411 0.000 0.245 264 Q C 0.424 176.482 176.000 0.096 0.000 0.841 264 Q CA -0.520 55.340 55.803 0.096 0.000 1.078 264 Q CB 0.271 29.074 28.738 0.107 0.000 1.169 264 Q HN 0.239 nan 8.270 nan 0.000 0.475 265 Y N 0.154 120.406 120.300 -0.081 0.000 2.128 265 Y HA -0.332 3.976 4.550 -0.404 0.000 0.284 265 Y C 1.187 177.018 175.900 -0.116 0.000 1.154 265 Y CA 1.877 59.886 58.100 -0.152 0.000 1.149 265 Y CB 0.005 38.264 38.460 -0.334 0.000 0.976 265 Y HN 0.149 nan 8.280 nan 0.000 0.505 266 Y N -1.143 119.155 120.300 -0.002 0.000 2.181 266 Y HA -0.244 4.057 4.550 -0.416 0.000 0.288 266 Y C 2.915 178.802 175.900 -0.022 0.000 1.146 266 Y CA 1.423 59.491 58.100 -0.054 0.000 1.164 266 Y CB -1.314 37.222 38.460 0.127 0.000 0.982 266 Y HN 0.212 nan 8.280 nan 0.000 0.515 267 C N -0.451 118.950 119.300 0.168 0.000 2.440 267 C HA -0.072 4.141 4.460 -0.411 0.000 0.278 267 C C 3.024 178.063 174.990 0.083 0.000 1.295 267 C CA 1.193 60.288 59.018 0.130 0.000 1.738 267 C CB -1.509 26.296 27.740 0.109 0.000 1.987 267 C HN 0.757 nan 8.230 nan 0.000 0.492 268 G N -0.413 108.397 108.800 0.018 0.000 2.402 268 G HA2 -0.169 3.545 3.960 -0.411 0.000 0.216 268 G HA3 -0.169 3.545 3.960 -0.411 0.000 0.216 268 G C 1.776 176.717 174.900 0.068 0.000 1.162 268 G CA 1.080 46.200 45.100 0.034 0.000 0.777 268 G HN 0.401 nan 8.290 nan 0.000 0.539 269 V N 0.358 120.181 119.914 -0.152 0.000 2.667 269 V HA -0.008 3.866 4.120 -0.411 0.000 0.252 269 V C 2.624 178.767 176.094 0.082 0.000 1.065 269 V CA 1.679 63.918 62.300 -0.102 0.000 1.083 269 V CB -0.011 31.548 31.823 -0.440 0.000 0.692 269 V HN 0.323 nan 8.190 nan 0.000 0.468 270 L N -0.107 121.199 121.223 0.139 0.000 2.027 270 L HA -0.134 3.959 4.340 -0.411 0.000 0.206 270 L C 2.297 179.313 176.870 0.242 0.000 1.074 270 L CA 2.829 57.812 54.840 0.237 0.000 0.745 270 L CB -1.114 41.113 42.059 0.281 0.000 0.898 270 L HN 0.580 nan 8.230 nan 0.000 0.433 271 Y N -0.886 119.491 120.300 0.130 0.000 2.097 271 Y HA -0.289 4.015 4.550 -0.411 0.000 0.282 271 Y C 2.190 178.236 175.900 0.244 0.000 1.152 271 Y CA 1.908 60.085 58.100 0.130 0.000 1.136 271 Y CB -0.856 37.609 38.460 0.009 0.000 0.975 271 Y HN 0.202 nan 8.280 nan 0.000 0.498 272 F N 0.820 120.497 119.950 -0.454 0.000 2.604 272 F HA -0.042 4.234 4.527 -0.418 0.000 0.298 272 F C 2.184 177.841 175.800 -0.239 0.000 1.131 272 F CA 1.399 59.088 58.000 -0.518 0.000 1.457 272 F CB -0.830 38.068 39.000 -0.170 0.000 1.095 272 F HN 0.112 nan 8.300 nan 0.000 0.574 273 T N -0.627 113.934 114.554 0.012 0.000 3.014 273 T HA 0.240 4.343 4.350 -0.411 0.000 0.263 273 T C 1.384 176.050 174.700 -0.056 0.000 1.078 273 T CA 0.770 62.854 62.100 -0.028 0.000 1.135 273 T CB -0.701 68.177 68.868 0.017 0.000 0.895 273 T HN 0.463 nan 8.240 nan 0.000 0.480 274 G N 1.775 110.577 108.800 0.003 0.000 2.575 274 G HA2 -0.291 3.423 3.960 -0.411 0.000 0.267 274 G HA3 -0.291 3.423 3.960 -0.411 0.000 0.267 274 G C 0.432 175.345 174.900 0.022 0.000 1.264 274 G CA 0.052 45.196 45.100 0.073 0.000 0.935 274 G HN 0.989 nan 8.290 nan 0.000 0.568 275 S N 0.415 116.150 115.700 0.058 0.000 2.612 275 S HA 0.321 4.544 4.470 -0.411 0.000 0.253 275 S C 1.600 176.303 174.600 0.171 0.000 1.346 275 S CA 1.053 59.311 58.200 0.097 0.000 0.976 275 S CB 0.813 64.063 63.200 0.084 0.000 0.949 275 S HN 1.341 nan 8.310 nan 0.000 0.584 276 D N 0.688 121.157 120.400 0.115 0.000 2.117 276 D HA -0.153 4.240 4.640 -0.411 0.000 0.198 276 D C 1.862 178.242 176.300 0.132 0.000 0.982 276 D CA 1.276 55.350 54.000 0.125 0.000 0.828 276 D CB -0.657 40.207 40.800 0.107 0.000 0.967 276 D HN 0.593 nan 8.370 nan 0.000 0.464 277 I N -0.287 120.355 120.570 0.120 0.000 2.315 277 I HA -0.180 3.744 4.170 -0.411 0.000 0.248 277 I C 2.410 178.607 176.117 0.133 0.000 1.117 277 I CA 0.832 62.191 61.300 0.098 0.000 1.404 277 I CB -0.343 37.700 38.000 0.073 0.000 1.071 277 I HN -0.111 nan 8.210 nan 0.000 0.419 278 F N 2.396 122.384 119.950 0.062 0.000 2.126 278 F HA -0.261 4.079 4.527 -0.310 0.000 0.299 278 F C 2.250 178.121 175.800 0.118 0.000 1.096 278 F CA 1.772 59.829 58.000 0.096 0.000 1.255 278 F CB -0.349 38.700 39.000 0.082 0.000 0.997 278 F HN 0.066 nan 8.300 nan 0.000 0.479 279 N N 0.924 119.703 118.700 0.130 0.000 2.120 279 N HA -0.162 4.332 4.740 -0.411 0.000 0.188 279 N C 1.713 177.188 175.510 -0.057 0.000 1.024 279 N CA 1.580 54.648 53.050 0.029 0.000 0.852 279 N CB -0.381 38.211 38.487 0.175 0.000 1.003 279 N HN 0.397 nan 8.380 nan 0.000 0.424 280 K N 0.506 120.905 120.400 -0.001 0.000 2.026 280 K HA -0.005 4.068 4.320 -0.411 0.000 0.208 280 K C 1.520 178.091 176.600 -0.048 0.000 1.048 280 K CA 0.950 57.233 56.287 -0.006 0.000 0.929 280 K CB -0.074 32.442 32.500 0.027 0.000 0.713 280 K HN 0.180 nan 8.250 nan 0.000 0.439 281 N N 1.023 119.690 118.700 -0.053 0.000 2.120 281 N HA -0.172 4.321 4.740 -0.411 0.000 0.188 281 N C 1.757 177.208 175.510 -0.098 0.000 1.024 281 N CA 1.241 54.282 53.050 -0.016 0.000 0.852 281 N CB -0.157 38.364 38.487 0.056 0.000 1.003 281 N HN 0.197 nan 8.380 nan 0.000 0.424 282 M N 0.847 120.261 119.600 -0.310 0.000 2.132 282 M HA -0.081 4.152 4.480 -0.411 0.000 0.263 282 M C 1.959 177.991 176.300 -0.447 0.000 1.065 282 M CA 1.403 56.328 55.300 -0.626 0.000 1.122 282 M CB 0.106 32.247 32.600 -0.764 0.000 1.365 282 M HN 0.005 nan 8.290 nan 0.000 0.411 283 R N -0.147 120.197 120.500 -0.259 0.000 2.092 283 R HA -0.066 4.028 4.340 -0.411 0.000 0.231 283 R C 2.245 178.463 176.300 -0.136 0.000 1.119 283 R CA 1.338 57.336 56.100 -0.169 0.000 0.970 283 R CB -0.525 29.720 30.300 -0.090 0.000 0.864 283 R HN 0.467 nan 8.270 nan 0.000 0.440 284 A N 0.447 123.205 122.820 -0.104 0.000 1.898 284 A HA -0.223 3.850 4.320 -0.411 0.000 0.216 284 A C 1.914 179.454 177.584 -0.073 0.000 1.181 284 A CA 1.702 53.703 52.037 -0.061 0.000 0.620 284 A CB -0.664 18.325 19.000 -0.018 0.000 0.819 284 A HN 0.379 nan 8.150 nan 0.000 0.442 285 H N 0.159 119.092 119.070 -0.227 0.000 2.353 285 H HA 0.019 4.333 4.556 -0.404 0.000 0.300 285 H C 2.157 177.322 175.328 -0.272 0.000 1.090 285 H CA 1.791 57.672 56.048 -0.279 0.000 1.327 285 H CB -0.302 29.113 29.762 -0.578 0.000 1.383 285 H HN 0.386 nan 8.280 nan 0.000 0.508 286 A N 0.816 123.441 122.820 -0.326 0.000 1.892 286 A HA -0.168 3.905 4.320 -0.411 0.000 0.218 286 A C 2.592 180.110 177.584 -0.110 0.000 1.188 286 A CA 1.776 53.673 52.037 -0.235 0.000 0.631 286 A CB -1.061 17.835 19.000 -0.174 0.000 0.822 286 A HN 0.489 nan 8.150 nan 0.000 0.447 287 L N -0.815 120.342 121.223 -0.109 0.000 2.012 287 L HA -0.255 3.839 4.340 -0.411 0.000 0.210 287 L C 2.609 179.419 176.870 -0.100 0.000 1.073 287 L CA 1.935 56.727 54.840 -0.081 0.000 0.748 287 L CB -0.745 41.273 42.059 -0.069 0.000 0.891 287 L HN 0.495 nan 8.230 nan 0.000 0.431 288 E N -0.179 119.938 120.200 -0.138 0.000 2.204 288 E HA -0.187 3.916 4.350 -0.411 0.000 0.195 288 E C 1.747 178.260 176.600 -0.145 0.000 0.990 288 E CA 0.761 57.080 56.400 -0.134 0.000 0.821 288 E CB 0.102 29.718 29.700 -0.139 0.000 0.750 288 E HN 0.270 nan 8.360 nan 0.000 0.477 289 K N -0.596 119.700 120.400 -0.173 0.000 2.404 289 K HA 0.073 4.146 4.320 -0.411 0.000 0.194 289 K C 0.849 177.474 176.600 0.043 0.000 1.023 289 K CA 0.657 56.924 56.287 -0.033 0.000 1.094 289 K CB 1.061 33.542 32.500 -0.032 0.000 0.841 289 K HN 0.250 nan 8.250 nan 0.000 0.523 290 G N 1.363 110.113 108.800 -0.083 0.000 2.165 290 G HA2 -0.230 3.484 3.960 -0.411 0.000 0.226 290 G HA3 -0.230 3.484 3.960 -0.411 0.000 0.226 290 G C -0.309 174.257 174.900 -0.556 0.000 1.035 290 G CA -0.301 44.618 45.100 -0.301 0.000 0.744 290 G HN 0.176 nan 8.290 nan 0.000 0.501 291 F N -0.972 118.893 119.950 -0.143 0.000 2.613 291 F HA 0.813 5.102 4.527 -0.398 0.000 0.314 291 F C 0.261 175.977 175.800 -0.139 0.000 1.075 291 F CA -0.560 57.351 58.000 -0.148 0.000 0.945 291 F CB 2.339 41.236 39.000 -0.170 0.000 1.310 291 F HN 0.078 nan 8.300 nan 0.000 0.467 292 T N 2.647 117.244 114.554 0.072 0.000 2.848 292 T HA 0.767 4.871 4.350 -0.411 0.000 0.285 292 T C -1.154 173.546 174.700 -0.001 0.000 0.995 292 T CA -0.364 61.740 62.100 0.005 0.000 0.970 292 T CB 0.554 69.412 68.868 -0.017 0.000 0.976 292 T HN 0.464 nan 8.240 nan 0.000 0.441 293 I N 5.490 126.042 120.570 -0.030 0.000 2.433 293 I HA 0.484 4.408 4.170 -0.411 0.000 0.292 293 I C -0.266 175.826 176.117 -0.042 0.000 1.001 293 I CA -0.948 60.330 61.300 -0.037 0.000 1.119 293 I CB 1.912 39.871 38.000 -0.067 0.000 1.289 293 I HN 0.731 nan 8.210 nan 0.000 0.438 294 N N 4.287 122.958 118.700 -0.048 0.000 3.038 294 N HA 0.212 4.706 4.740 -0.411 0.000 0.307 294 N C 0.282 175.674 175.510 -0.197 0.000 1.441 294 N CA -0.876 52.098 53.050 -0.125 0.000 0.772 294 N CB 0.353 38.770 38.487 -0.117 0.000 1.651 294 N HN 0.516 nan 8.380 nan 0.000 0.593 295 E N -0.957 118.953 120.200 -0.482 0.000 2.516 295 E HA -0.133 3.971 4.350 -0.411 0.000 0.199 295 E C -0.052 176.302 176.600 -0.410 0.000 1.069 295 E CA 1.087 57.172 56.400 -0.526 0.000 0.876 295 E CB -0.420 28.679 29.700 -1.002 0.000 0.843 295 E HN 0.676 nan 8.360 nan 0.000 0.530 296 Y N 1.224 121.490 120.300 -0.057 0.000 2.607 296 Y HA 0.170 4.477 4.550 -0.406 0.000 0.276 296 Y C 1.426 177.325 175.900 -0.002 0.000 1.117 296 Y CA 0.609 58.690 58.100 -0.032 0.000 1.273 296 Y CB 0.420 38.853 38.460 -0.045 0.000 1.282 296 Y HN 0.124 nan 8.280 nan 0.000 0.514 297 T N -2.092 112.549 114.554 0.144 0.000 2.762 297 T HA 0.551 4.654 4.350 -0.411 0.000 0.301 297 T C -1.399 173.329 174.700 0.047 0.000 1.299 297 T CA -0.735 61.421 62.100 0.094 0.000 1.005 297 T CB 1.742 70.658 68.868 0.080 0.000 1.377 297 T HN 0.052 nan 8.240 nan 0.000 0.504 298 I N 0.612 121.194 120.570 0.020 0.000 2.447 298 I HA 0.657 4.581 4.170 -0.411 0.000 0.287 298 I C -1.044 175.052 176.117 -0.036 0.000 1.023 298 I CA -0.915 60.371 61.300 -0.023 0.000 1.083 298 I CB 1.196 39.149 38.000 -0.079 0.000 1.245 298 I HN 0.676 nan 8.210 nan 0.000 0.434 299 R N 7.902 128.406 120.500 0.007 0.000 2.740 299 R HA 0.603 4.697 4.340 -0.411 0.000 0.282 299 R C -2.689 173.609 176.300 -0.004 0.000 0.969 299 R CA -1.756 54.339 56.100 -0.008 0.000 0.918 299 R CB 1.761 32.050 30.300 -0.019 0.000 1.175 299 R HN 0.383 nan 8.270 nan 0.000 0.464 300 P HA 0.155 nan 4.420 nan 0.000 0.276 300 P C -0.830 176.322 177.300 -0.246 0.000 1.244 300 P CA -0.304 62.601 63.100 -0.325 0.000 0.801 300 P CB 0.971 32.481 31.700 -0.315 0.000 1.006 301 L N 1.520 122.556 121.223 -0.311 0.000 2.272 301 L HA 0.443 4.536 4.340 -0.411 0.000 0.289 301 L C 1.400 178.164 176.870 -0.178 0.000 1.032 301 L CA -0.645 54.077 54.840 -0.196 0.000 0.810 301 L CB 1.121 43.074 42.059 -0.177 0.000 1.205 301 L HN 0.463 nan 8.230 nan 0.000 0.422 302 G N 1.782 110.507 108.800 -0.124 0.000 2.636 302 G HA2 0.244 3.958 3.960 -0.411 0.000 0.246 302 G HA3 0.244 3.958 3.960 -0.411 0.000 0.246 302 G C 1.050 175.895 174.900 -0.092 0.000 1.216 302 G CA -0.638 44.401 45.100 -0.102 0.000 0.854 302 G HN 0.447 nan 8.290 nan 0.000 0.572 303 V N 0.294 120.162 119.914 -0.078 0.000 2.828 303 V HA -0.166 3.708 4.120 -0.411 0.000 0.260 303 V C 2.836 178.896 176.094 -0.056 0.000 1.101 303 V CA 2.288 64.549 62.300 -0.066 0.000 1.123 303 V CB -0.658 31.133 31.823 -0.053 0.000 0.704 303 V HN 0.864 nan 8.190 nan 0.000 0.493 304 T N -1.332 113.190 114.554 -0.054 0.000 3.051 304 T HA 0.256 4.359 4.350 -0.411 0.000 0.255 304 T C 1.450 176.121 174.700 -0.048 0.000 1.085 304 T CA 1.466 63.539 62.100 -0.045 0.000 1.109 304 T CB 0.195 69.040 68.868 -0.039 0.000 0.921 304 T HN 0.836 nan 8.240 nan 0.000 0.488 305 G N 0.429 109.193 108.800 -0.059 0.000 2.168 305 G HA2 -0.158 3.556 3.960 -0.411 0.000 0.197 305 G HA3 -0.158 3.556 3.960 -0.411 0.000 0.197 305 G C -0.017 174.848 174.900 -0.057 0.000 0.997 305 G CA -0.016 45.047 45.100 -0.061 0.000 0.658 305 G HN 0.617 nan 8.290 nan 0.000 0.513 306 V N 1.675 121.556 119.914 -0.055 0.000 2.432 306 V HA 0.711 4.585 4.120 -0.411 0.000 0.275 306 V C 1.168 177.228 176.094 -0.057 0.000 1.043 306 V CA -0.288 61.983 62.300 -0.048 0.000 0.925 306 V CB 1.210 33.009 31.823 -0.040 0.000 0.985 306 V HN 1.155 nan 8.190 nan 0.000 0.466 307 A N 4.297 127.087 122.820 -0.049 0.000 2.531 307 A HA 0.539 4.613 4.320 -0.411 0.000 0.236 307 A C 0.946 178.500 177.584 -0.050 0.000 1.062 307 A CA 0.693 52.699 52.037 -0.052 0.000 0.760 307 A CB 0.008 18.988 19.000 -0.033 0.000 0.995 307 A HN 1.090 nan 8.150 nan 0.000 0.501 308 G N 0.500 109.264 108.800 -0.060 0.000 2.695 308 G HA2 0.514 4.227 3.960 -0.411 0.000 0.213 308 G HA3 0.514 4.227 3.960 -0.411 0.000 0.213 308 G C -0.351 174.527 174.900 -0.036 0.000 1.406 308 G CA -0.499 44.570 45.100 -0.052 0.000 1.049 308 G HN 0.693 nan 8.290 nan 0.000 0.573 309 E N 0.752 120.934 120.200 -0.031 0.000 2.343 309 E HA 0.269 4.373 4.350 -0.411 0.000 0.269 309 E C -2.189 174.401 176.600 -0.017 0.000 1.047 309 E CA -1.599 54.790 56.400 -0.019 0.000 0.874 309 E CB 0.956 30.648 29.700 -0.012 0.000 1.033 309 E HN 0.040 nan 8.360 nan 0.000 0.409 310 P HA -0.001 nan 4.420 nan 0.000 0.265 310 P C -0.394 176.907 177.300 0.002 0.000 1.193 310 P CA 0.412 63.513 63.100 0.002 0.000 0.765 310 P CB 0.391 32.102 31.700 0.019 0.000 0.823 311 L N 5.555 126.763 121.223 -0.026 0.000 2.399 311 L HA 0.410 4.503 4.340 -0.411 0.000 0.266 311 L C -1.651 175.280 176.870 0.102 0.000 1.114 311 L CA -2.169 52.662 54.840 -0.016 0.000 0.804 311 L CB 0.326 42.211 42.059 -0.290 0.000 1.146 311 L HN 0.271 nan 8.230 nan 0.000 0.451 312 P HA 0.107 nan 4.420 nan 0.000 0.268 312 P C -1.031 176.416 177.300 0.246 0.000 1.204 312 P CA -0.052 63.154 63.100 0.178 0.000 0.768 312 P CB 1.245 33.032 31.700 0.145 0.000 0.842 313 V N 3.328 123.365 119.914 0.206 0.000 2.569 313 V HA 0.177 4.051 4.120 -0.411 0.000 0.301 313 V C -0.039 176.157 176.094 0.171 0.000 1.044 313 V CA -0.112 62.310 62.300 0.204 0.000 0.874 313 V CB 1.888 33.866 31.823 0.259 0.000 1.002 313 V HN 0.450 nan 8.190 nan 0.000 0.424 314 D N 2.057 122.454 120.400 -0.006 0.000 2.513 314 D HA 0.329 4.722 4.640 -0.411 0.000 0.222 314 D C 0.172 176.056 176.300 -0.693 0.000 1.210 314 D CA 0.388 54.331 54.000 -0.094 0.000 0.825 314 D CB 0.925 41.712 40.800 -0.022 0.000 1.037 314 D HN 0.676 nan 8.370 nan 0.000 0.506 315 S N -1.707 113.422 115.700 -0.951 0.000 2.611 315 S HA 0.178 4.402 4.470 -0.411 0.000 0.270 315 S C 0.258 174.573 174.600 -0.475 0.000 1.131 315 S CA -0.869 56.664 58.200 -1.111 0.000 0.826 315 S CB 1.242 64.126 63.200 -0.527 0.000 1.095 315 S HN -0.105 nan 8.310 nan 0.000 0.461 316 E N 0.839 120.944 120.200 -0.158 0.000 2.106 316 E HA -0.137 3.966 4.350 -0.411 0.000 0.192 316 E C 1.713 178.501 176.600 0.314 0.000 0.984 316 E CA 1.154 57.702 56.400 0.246 0.000 0.806 316 E CB -0.149 29.811 29.700 0.433 0.000 0.750 316 E HN 0.660 nan 8.360 nan 0.000 0.458 317 K N 1.073 121.435 120.400 -0.064 0.000 2.152 317 K HA -0.209 3.864 4.320 -0.411 0.000 0.206 317 K C 1.414 178.053 176.600 0.064 0.000 1.048 317 K CA 1.586 57.811 56.287 -0.104 0.000 0.933 317 K CB 0.095 32.281 32.500 -0.523 0.000 0.721 317 K HN -0.025 nan 8.250 nan 0.000 0.447 318 D N 0.885 121.257 120.400 -0.046 0.000 2.149 318 D HA -0.172 4.222 4.640 -0.411 0.000 0.198 318 D C 1.844 178.130 176.300 -0.023 0.000 0.990 318 D CA 1.249 55.178 54.000 -0.119 0.000 0.839 318 D CB -0.095 40.633 40.800 -0.120 0.000 0.948 318 D HN 0.352 nan 8.370 nan 0.000 0.460 319 I N -0.176 120.515 120.570 0.202 0.000 2.252 319 I HA -0.248 3.676 4.170 -0.411 0.000 0.245 319 I C 2.104 178.331 176.117 0.182 0.000 1.102 319 I CA 0.729 62.177 61.300 0.247 0.000 1.385 319 I CB -0.320 37.807 38.000 0.212 0.000 1.064 319 I HN -0.115 nan 8.210 nan 0.000 0.414 320 F N 1.345 121.390 119.950 0.160 0.000 2.134 320 F HA -0.228 3.989 4.527 -0.516 0.000 0.299 320 F C 2.324 178.197 175.800 0.121 0.000 1.097 320 F CA 1.502 59.636 58.000 0.222 0.000 1.264 320 F CB -0.653 38.572 39.000 0.376 0.000 1.001 320 F HN 0.098 nan 8.300 nan 0.000 0.479 321 D N -0.938 119.586 120.400 0.206 0.000 2.123 321 D HA -0.220 4.173 4.640 -0.411 0.000 0.196 321 D C 2.246 178.511 176.300 -0.058 0.000 0.992 321 D CA 1.408 55.427 54.000 0.031 0.000 0.833 321 D CB -0.689 40.041 40.800 -0.116 0.000 0.954 321 D HN 0.338 nan 8.370 nan 0.000 0.455 322 Y N 0.943 121.159 120.300 -0.140 0.000 2.207 322 Y HA -0.148 4.152 4.550 -0.416 0.000 0.287 322 Y C 2.255 177.798 175.900 -0.596 0.000 1.156 322 Y CA 0.640 58.483 58.100 -0.428 0.000 1.182 322 Y CB -0.139 37.938 38.460 -0.638 0.000 0.979 322 Y HN 0.055 nan 8.280 nan 0.000 0.521 323 I N -1.774 118.649 120.570 -0.246 0.000 3.861 323 I HA 0.153 4.076 4.170 -0.411 0.000 0.329 323 I C -0.085 176.058 176.117 0.043 0.000 1.321 323 I CA 0.040 61.198 61.300 -0.236 0.000 1.126 323 I CB -0.314 37.474 38.000 -0.353 0.000 1.018 323 I HN 0.165 nan 8.210 nan 0.000 0.407 324 Q N 0.175 120.051 119.800 0.126 0.000 2.468 324 Q HA -0.182 3.912 4.340 -0.411 0.000 0.289 324 Q C -1.197 175.063 176.000 0.432 0.000 1.299 324 Q CA 0.599 56.547 55.803 0.242 0.000 0.838 324 Q CB -1.372 27.498 28.738 0.220 0.000 1.195 324 Q HN 0.692 nan 8.270 nan 0.000 0.456 325 W N 1.278 122.688 121.300 0.183 0.000 2.632 325 W HA 0.416 4.808 4.660 -0.447 0.000 0.328 325 W C 0.351 177.018 176.519 0.247 0.000 1.044 325 W CA -1.159 56.297 57.345 0.184 0.000 1.225 325 W CB 0.995 30.573 29.460 0.196 0.000 1.396 325 W HN -0.083 nan 8.180 nan 0.000 0.499 326 K N 2.529 123.102 120.400 0.288 0.000 2.355 326 K HA -0.003 4.070 4.320 -0.411 0.000 0.270 326 K C -0.352 176.356 176.600 0.179 0.000 1.003 326 K CA -0.448 55.945 56.287 0.176 0.000 0.957 326 K CB 0.584 33.114 32.500 0.050 0.000 0.939 326 K HN 0.341 nan 8.250 nan 0.000 0.482 327 Y N 2.273 122.519 120.300 -0.090 0.000 2.597 327 Y HA -0.039 4.526 4.550 0.025 0.000 0.336 327 Y C -0.209 175.449 175.900 -0.403 0.000 1.216 327 Y CA 0.448 58.273 58.100 -0.460 0.000 1.463 327 Y CB 0.539 38.756 38.460 -0.404 0.000 1.303 327 Y HN 0.406 nan 8.280 nan 0.000 0.576 328 R N 4.697 124.352 120.500 -1.408 0.000 2.476 328 R HA 0.236 4.329 4.340 -0.411 0.000 0.305 328 R C -0.615 175.017 176.300 -1.113 0.000 0.965 328 R CA -1.005 54.588 56.100 -0.844 0.000 0.867 328 R CB 1.415 31.531 30.300 -0.306 0.000 1.176 328 R HN 0.625 nan 8.270 nan 0.000 0.447 329 E N 2.928 122.720 120.200 -0.680 0.000 2.422 329 E HA -0.005 4.099 4.350 -0.411 0.000 0.260 329 E C -1.623 174.774 176.600 -0.338 0.000 1.108 329 E CA -1.714 54.436 56.400 -0.417 0.000 0.943 329 E CB 0.472 30.062 29.700 -0.183 0.000 0.961 329 E HN 0.298 nan 8.360 nan 0.000 0.443 330 P HA -0.232 nan 4.420 nan 0.000 0.216 330 P C 1.125 178.296 177.300 -0.214 0.000 1.154 330 P CA 2.195 65.174 63.100 -0.202 0.000 0.865 330 P CB 0.087 31.722 31.700 -0.108 0.000 0.789 331 K N -1.092 119.203 120.400 -0.175 0.000 2.442 331 K HA -0.111 3.962 4.320 -0.411 0.000 0.198 331 K C 0.501 177.003 176.600 -0.163 0.000 1.044 331 K CA 1.455 57.649 56.287 -0.155 0.000 0.948 331 K CB -0.525 31.897 32.500 -0.129 0.000 0.762 331 K HN 0.134 nan 8.250 nan 0.000 0.472 332 D N 1.083 121.360 120.400 -0.204 0.000 2.424 332 D HA 0.077 4.470 4.640 -0.411 0.000 0.220 332 D C 0.375 176.537 176.300 -0.231 0.000 1.150 332 D CA 0.055 53.940 54.000 -0.191 0.000 0.831 332 D CB 0.531 41.218 40.800 -0.189 0.000 0.981 332 D HN 0.284 nan 8.370 nan 0.000 0.500 333 R N -0.072 120.233 120.500 -0.325 0.000 2.546 333 R HA 0.205 4.299 4.340 -0.411 0.000 0.320 333 R C 0.267 176.424 176.300 -0.238 0.000 1.021 333 R CA -0.122 55.666 56.100 -0.521 0.000 1.088 333 R CB 0.613 30.262 30.300 -1.086 0.000 1.278 333 R HN -0.187 nan 8.270 nan 0.000 0.557 334 S N 2.155 117.778 115.700 -0.128 0.000 3.869 334 S HA 0.112 4.335 4.470 -0.411 0.000 0.241 334 S C -0.078 174.523 174.600 0.002 0.000 1.363 334 S CA -0.077 58.090 58.200 -0.055 0.000 0.894 334 S CB 0.020 63.183 63.200 -0.062 0.000 1.519 334 S HN 0.225 nan 8.310 nan 0.000 0.470 335 E N 0.000 120.237 120.200 0.062 0.000 2.725 335 E HA 0.000 4.103 4.350 -0.411 0.000 0.291 335 E CA 0.000 56.448 56.400 0.080 0.000 0.976 335 E CB 0.000 29.787 29.700 0.145 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440