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 3tmk_1_F DATA FIRST_RESID 1 DATA SEQUENCE MMGRGKLILI EGLDRTGKTT QCNILYKKLQ PNCKLLKFPE RSTRIGGLIN DATA SEQUENCE EYLTDDSFQL SDQAIHLLFS ANRWEIVDKI KKDLLEGKNI VMDRYVYSGV DATA SEQUENCE AYSAAKGTNG MDLDWCLQPD VGLLKPDLTL FLSTQDVDNN AEKSGFGDER DATA SEQUENCE YETVKFQEKV KQTFMKLLDK EIRKGDESIT IVDVTNKGIQ EVEALIWQIV DATA SEQUENCE EPVLSTHIDH DKFSFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 M N 1.413 120.991 119.600 -0.037 0.000 2.240 2 M HA 0.607 5.087 4.480 0.001 0.000 0.317 2 M C 0.130 176.446 176.300 0.027 0.000 1.087 2 M CA 0.934 56.235 55.300 0.002 0.000 1.176 2 M CB 0.561 33.136 32.600 -0.042 0.000 1.439 2 M HN 0.787 nan 8.290 nan 0.000 0.452 3 G N 1.790 110.621 108.800 0.051 0.000 2.531 3 G HA2 0.660 4.621 3.960 0.001 0.000 0.281 3 G HA3 0.660 4.621 3.960 0.001 0.000 0.281 3 G C -0.908 173.992 174.900 0.001 0.000 1.382 3 G CA -1.196 43.840 45.100 -0.107 0.000 1.045 3 G HN 0.982 nan 8.290 nan 0.000 0.533 4 R N -1.640 118.811 120.500 -0.082 0.000 2.854 4 R HA 0.690 5.031 4.340 0.001 0.000 0.271 4 R C 0.411 176.687 176.300 -0.041 0.000 0.996 4 R CA -0.448 55.648 56.100 -0.006 0.000 0.961 4 R CB 0.903 31.161 30.300 -0.070 0.000 1.182 4 R HN 0.704 nan 8.270 nan 0.000 0.479 5 G N 1.132 109.940 108.800 0.014 0.000 2.712 5 G HA2 0.225 4.186 3.960 0.001 0.000 0.258 5 G HA3 0.225 4.186 3.960 0.001 0.000 0.258 5 G C -0.818 174.077 174.900 -0.008 0.000 1.241 5 G CA -0.430 44.678 45.100 0.013 0.000 0.923 5 G HN 0.353 nan 8.290 nan 0.000 0.548 6 K N -1.028 119.372 120.400 0.001 0.000 2.207 6 K HA 0.504 4.825 4.320 0.001 0.000 0.255 6 K C -0.779 175.827 176.600 0.010 0.000 0.941 6 K CA -0.786 55.495 56.287 -0.010 0.000 0.825 6 K CB 1.869 34.356 32.500 -0.022 0.000 1.119 6 K HN 0.259 nan 8.250 nan 0.000 0.430 7 L N 4.218 125.446 121.223 0.009 0.000 2.257 7 L HA 0.496 4.836 4.340 0.001 0.000 0.290 7 L C -1.346 175.520 176.870 -0.006 0.000 1.044 7 L CA -0.338 54.501 54.840 -0.002 0.000 0.810 7 L CB 0.255 42.308 42.059 -0.010 0.000 1.193 7 L HN 0.504 nan 8.230 nan 0.000 0.425 8 I N 6.114 126.684 120.570 -0.001 0.000 2.389 8 I HA 0.404 4.575 4.170 0.001 0.000 0.288 8 I C -0.709 175.421 176.117 0.022 0.000 0.999 8 I CA -0.381 60.929 61.300 0.018 0.000 1.129 8 I CB 1.682 39.702 38.000 0.033 0.000 1.288 8 I HN 0.461 nan 8.210 nan 0.000 0.444 9 L N 8.014 129.269 121.223 0.053 0.000 2.329 9 L HA 0.709 5.049 4.340 0.001 0.000 0.279 9 L C -1.154 175.786 176.870 0.116 0.000 1.014 9 L CA -0.200 54.695 54.840 0.092 0.000 0.814 9 L CB 1.184 43.340 42.059 0.163 0.000 1.257 9 L HN 0.380 nan 8.230 nan 0.000 0.424 10 I N 4.513 125.151 120.570 0.113 0.000 2.433 10 I HA 0.544 4.715 4.170 0.001 0.000 0.292 10 I C -0.107 176.087 176.117 0.129 0.000 1.001 10 I CA -0.063 61.292 61.300 0.091 0.000 1.119 10 I CB 1.617 39.648 38.000 0.052 0.000 1.289 10 I HN 0.589 nan 8.210 nan 0.000 0.438 11 E N 3.230 123.494 120.200 0.105 0.000 2.378 11 E HA 0.892 5.243 4.350 0.001 0.000 0.265 11 E C -0.532 175.958 176.600 -0.185 0.000 0.932 11 E CA -0.919 55.566 56.400 0.141 0.000 0.795 11 E CB 2.607 32.522 29.700 0.357 0.000 1.296 11 E HN 0.738 nan 8.360 nan 0.000 0.438 12 G N 0.034 108.688 108.800 -0.243 0.000 2.321 12 G HA2 0.215 4.175 3.960 0.001 0.000 0.298 12 G HA3 0.215 4.175 3.960 0.001 0.000 0.298 12 G C -1.094 173.738 174.900 -0.113 0.000 1.385 12 G CA -0.929 43.788 45.100 -0.639 0.000 0.856 12 G HN 0.288 nan 8.290 nan 0.000 0.584 13 L N 0.115 121.287 121.223 -0.085 0.000 2.464 13 L HA 0.295 4.636 4.340 0.001 0.000 0.224 13 L C 0.553 177.574 176.870 0.252 0.000 1.219 13 L CA -0.637 54.348 54.840 0.241 0.000 0.831 13 L CB 0.227 42.378 42.059 0.153 0.000 1.284 13 L HN 0.488 nan 8.230 nan 0.000 0.522 14 D N 0.985 121.601 120.400 0.360 0.000 2.382 14 D HA 0.051 4.691 4.640 0.001 0.000 0.245 14 D C -0.113 176.334 176.300 0.245 0.000 1.120 14 D CA -0.069 54.126 54.000 0.325 0.000 0.890 14 D CB 0.656 41.713 40.800 0.429 0.000 1.201 14 D HN 0.323 nan 8.370 nan 0.000 0.433 15 R N 0.992 121.606 120.500 0.190 0.000 3.144 15 R HA -0.129 4.211 4.340 0.001 0.000 0.255 15 R C 0.416 176.738 176.300 0.036 0.000 0.949 15 R CA 0.578 56.748 56.100 0.116 0.000 0.649 15 R CB -2.964 27.407 30.300 0.118 0.000 1.229 15 R HN 0.704 nan 8.270 nan 0.000 0.440 16 T N -4.482 110.080 114.554 0.014 0.000 3.337 16 T HA 0.390 4.741 4.350 0.001 0.000 0.299 16 T C 1.057 175.732 174.700 -0.042 0.000 0.998 16 T CA 0.540 62.613 62.100 -0.045 0.000 0.948 16 T CB 1.126 69.925 68.868 -0.115 0.000 1.170 16 T HN 0.941 nan 8.240 nan 0.000 0.508 17 G N 2.330 111.125 108.800 -0.009 0.000 2.168 17 G HA2 -0.355 3.606 3.960 0.001 0.000 0.257 17 G HA3 -0.355 3.606 3.960 0.001 0.000 0.257 17 G C 0.881 175.781 174.900 -0.001 0.000 0.997 17 G CA 0.771 45.869 45.100 -0.004 0.000 0.708 17 G HN 0.604 nan 8.290 nan 0.000 0.520 18 K N -0.623 119.778 120.400 0.002 0.000 2.026 18 K HA -0.084 4.236 4.320 0.001 0.000 0.208 18 K C 2.633 179.246 176.600 0.023 0.000 1.048 18 K CA 1.842 58.135 56.287 0.010 0.000 0.929 18 K CB -0.388 32.126 32.500 0.024 0.000 0.713 18 K HN 0.388 nan 8.250 nan 0.000 0.439 19 T N 0.889 115.459 114.554 0.027 0.000 2.708 19 T HA -0.139 4.211 4.350 0.001 0.000 0.266 19 T C 2.009 176.724 174.700 0.024 0.000 1.037 19 T CA 1.842 63.956 62.100 0.023 0.000 1.146 19 T CB -0.482 68.400 68.868 0.024 0.000 0.865 19 T HN 0.268 nan 8.240 nan 0.000 0.435 20 T N 2.283 116.851 114.554 0.023 0.000 2.607 20 T HA -0.159 4.191 4.350 0.001 0.000 0.267 20 T C 2.193 176.909 174.700 0.026 0.000 1.049 20 T CA 1.184 63.298 62.100 0.022 0.000 1.162 20 T CB -0.346 68.531 68.868 0.015 0.000 0.863 20 T HN 0.281 nan 8.240 nan 0.000 0.424 21 Q N 0.113 119.928 119.800 0.024 0.000 2.124 21 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 21 Q C 2.726 178.758 176.000 0.052 0.000 0.977 21 Q CA 0.895 56.717 55.803 0.032 0.000 0.850 21 Q CB -1.090 27.663 28.738 0.025 0.000 0.901 21 Q HN 0.557 nan 8.270 nan 0.000 0.429 22 C N 1.202 120.531 119.300 0.048 0.000 2.440 22 C HA -0.061 4.399 4.460 0.001 0.000 0.278 22 C C 2.443 177.493 174.990 0.099 0.000 1.295 22 C CA 0.361 59.414 59.018 0.059 0.000 1.738 22 C CB -0.944 26.809 27.740 0.023 0.000 1.987 22 C HN 0.533 nan 8.230 nan 0.000 0.492 23 N N 0.975 119.730 118.700 0.092 0.000 2.106 23 N HA -0.030 4.710 4.740 0.001 0.000 0.188 23 N C 1.609 177.204 175.510 0.141 0.000 1.029 23 N CA 1.279 54.423 53.050 0.156 0.000 0.848 23 N CB -0.356 38.191 38.487 0.101 0.000 1.007 23 N HN 0.488 nan 8.380 nan 0.000 0.423 24 I N 0.939 121.550 120.570 0.070 0.000 2.163 24 I HA -0.274 3.896 4.170 0.001 0.000 0.243 24 I C 2.328 178.459 176.117 0.023 0.000 1.085 24 I CA 0.817 62.129 61.300 0.021 0.000 1.347 24 I CB -0.191 37.810 38.000 0.002 0.000 1.044 24 I HN 0.077 nan 8.210 nan 0.000 0.408 25 L N 0.145 121.415 121.223 0.079 0.000 2.046 25 L HA -0.268 4.073 4.340 0.001 0.000 0.208 25 L C 2.475 179.429 176.870 0.140 0.000 1.077 25 L CA 1.888 56.797 54.840 0.115 0.000 0.747 25 L CB -1.043 41.111 42.059 0.158 0.000 0.896 25 L HN 0.280 nan 8.230 nan 0.000 0.432 26 Y N 0.735 121.048 120.300 0.022 0.000 2.097 26 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 26 Y C 2.469 178.370 175.900 0.002 0.000 1.152 26 Y CA 2.286 60.395 58.100 0.014 0.000 1.136 26 Y CB -0.484 37.977 38.460 0.002 0.000 0.975 26 Y HN 0.201 nan 8.280 nan 0.000 0.498 27 K N 0.087 120.344 120.400 -0.238 0.000 2.103 27 K HA -0.207 4.113 4.320 0.001 0.000 0.207 27 K C 2.221 178.684 176.600 -0.227 0.000 1.048 27 K CA 1.753 57.830 56.287 -0.350 0.000 0.930 27 K CB -0.184 32.202 32.500 -0.190 0.000 0.716 27 K HN 0.195 nan 8.250 nan 0.000 0.444 28 K N 0.762 121.073 120.400 -0.147 0.000 2.063 28 K HA -0.078 4.242 4.320 0.001 0.000 0.208 28 K C 1.633 178.185 176.600 -0.081 0.000 1.048 28 K CA 1.174 57.368 56.287 -0.156 0.000 0.928 28 K CB 0.073 32.447 32.500 -0.209 0.000 0.713 28 K HN 0.073 nan 8.250 nan 0.000 0.442 29 L N 0.746 121.961 121.223 -0.014 0.000 2.558 29 L HA 0.035 4.375 4.340 0.001 0.000 0.225 29 L C 0.524 177.388 176.870 -0.009 0.000 1.128 29 L CA -0.042 54.826 54.840 0.046 0.000 0.868 29 L CB -0.125 42.010 42.059 0.126 0.000 1.006 29 L HN 0.217 nan 8.230 nan 0.000 0.454 30 Q N 1.296 121.027 119.800 -0.115 0.000 2.421 30 Q HA 0.037 4.377 4.340 0.001 0.000 0.255 30 Q C -1.153 174.807 176.000 -0.067 0.000 1.013 30 Q CA -1.039 54.687 55.803 -0.129 0.000 0.895 30 Q CB 0.719 29.292 28.738 -0.275 0.000 1.271 30 Q HN 0.011 nan 8.270 nan 0.000 0.460 31 P HA -0.084 nan 4.420 nan 0.000 0.228 31 P C 0.153 177.461 177.300 0.014 0.000 1.166 31 P CA 0.800 63.883 63.100 -0.027 0.000 0.812 31 P CB 0.152 31.844 31.700 -0.014 0.000 0.857 32 N N -0.039 118.677 118.700 0.026 0.000 2.926 32 N HA 0.066 4.807 4.740 0.001 0.000 0.284 32 N C -0.930 174.624 175.510 0.075 0.000 1.303 32 N CA -0.142 52.937 53.050 0.049 0.000 1.062 32 N CB -0.344 38.169 38.487 0.043 0.000 1.389 32 N HN 0.099 nan 8.380 nan 0.000 0.538 33 C N 0.709 120.074 119.300 0.109 0.000 3.082 33 C HA 0.457 4.918 4.460 0.001 0.000 0.324 33 C C -1.385 173.765 174.990 0.267 0.000 1.210 33 C CA -0.868 58.252 59.018 0.170 0.000 1.366 33 C CB 1.516 29.373 27.740 0.194 0.000 1.756 33 C HN 0.241 nan 8.230 nan 0.000 0.485 34 K N 2.750 123.247 120.400 0.160 0.000 2.221 34 K HA 0.735 5.055 4.320 0.001 0.000 0.243 34 K C -1.277 175.228 176.600 -0.158 0.000 0.968 34 K CA -0.615 55.695 56.287 0.038 0.000 0.846 34 K CB 2.000 34.496 32.500 -0.007 0.000 1.141 34 K HN 0.597 nan 8.250 nan 0.000 0.434 35 L N 2.404 123.352 121.223 -0.459 0.000 2.362 35 L HA 0.559 4.899 4.340 0.001 0.000 0.275 35 L C -1.611 175.048 176.870 -0.351 0.000 0.998 35 L CA -0.843 53.669 54.840 -0.547 0.000 0.820 35 L CB 1.463 42.876 42.059 -1.077 0.000 1.270 35 L HN 0.530 nan 8.230 nan 0.000 0.415 36 L N 4.492 125.545 121.223 -0.283 0.000 2.431 36 L HA 0.650 4.991 4.340 0.001 0.000 0.266 36 L C -1.334 175.329 176.870 -0.346 0.000 0.978 36 L CA -0.327 54.313 54.840 -0.333 0.000 0.822 36 L CB 1.751 43.599 42.059 -0.351 0.000 1.310 36 L HN 0.743 nan 8.230 nan 0.000 0.409 37 K N 3.633 123.793 120.400 -0.401 0.000 2.378 37 K HA 0.650 4.971 4.320 0.001 0.000 0.252 37 K C -1.911 174.469 176.600 -0.366 0.000 0.931 37 K CA -0.456 55.667 56.287 -0.273 0.000 0.794 37 K CB 1.230 33.648 32.500 -0.136 0.000 1.181 37 K HN 0.473 nan 8.250 nan 0.000 0.425 38 F N 4.124 124.118 119.950 0.073 0.000 2.520 38 F HA 0.419 4.946 4.527 0.000 0.000 0.322 38 F C -1.928 173.943 175.800 0.117 0.000 1.103 38 F CA -2.414 55.648 58.000 0.104 0.000 0.926 38 F CB 1.594 40.678 39.000 0.141 0.000 1.154 38 F HN 0.418 nan 8.300 nan 0.000 0.453 39 P HA 0.016 nan 4.420 nan 0.000 0.271 39 P C -0.444 176.994 177.300 0.231 0.000 1.218 39 P CA -0.176 63.169 63.100 0.407 0.000 0.780 39 P CB 0.971 32.865 31.700 0.323 0.000 0.901 40 E N 3.135 123.488 120.200 0.255 0.000 1.861 40 E HA 0.051 4.402 4.350 0.001 0.000 0.263 40 E C 0.835 177.464 176.600 0.050 0.000 1.137 40 E CA -0.233 56.203 56.400 0.060 0.000 0.944 40 E CB -0.075 29.655 29.700 0.049 0.000 1.092 40 E HN 0.273 nan 8.360 nan 0.000 0.420 41 R N 0.634 121.144 120.500 0.017 0.000 2.341 41 R HA -0.102 4.239 4.340 0.001 0.000 0.213 41 R C 1.976 178.265 176.300 -0.018 0.000 1.082 41 R CA 1.084 57.178 56.100 -0.010 0.000 1.017 41 R CB -0.013 30.274 30.300 -0.021 0.000 0.860 41 R HN 0.275 nan 8.270 nan 0.000 0.473 42 S N -0.059 115.634 115.700 -0.012 0.000 2.496 42 S HA -0.066 4.404 4.470 0.001 0.000 0.224 42 S C 1.161 175.758 174.600 -0.005 0.000 0.996 42 S CA 0.388 58.581 58.200 -0.012 0.000 0.927 42 S CB -0.161 63.031 63.200 -0.015 0.000 0.774 42 S HN 0.313 nan 8.310 nan 0.000 0.524 43 T N -0.162 114.395 114.554 0.004 0.000 2.874 43 T HA 0.424 4.774 4.350 0.001 0.000 0.281 43 T C 1.259 175.958 174.700 -0.003 0.000 0.994 43 T CA -0.950 61.155 62.100 0.009 0.000 1.015 43 T CB 0.846 69.730 68.868 0.028 0.000 1.028 43 T HN 0.117 nan 8.240 nan 0.000 0.523 44 R N 0.889 121.389 120.500 0.000 0.000 2.083 44 R HA -0.043 4.297 4.340 0.001 0.000 0.237 44 R C 2.304 178.595 176.300 -0.016 0.000 1.137 44 R CA 1.304 57.402 56.100 -0.004 0.000 0.951 44 R CB -1.272 29.030 30.300 0.003 0.000 0.851 44 R HN 0.733 nan 8.270 nan 0.000 0.434 45 I N 0.850 121.412 120.570 -0.014 0.000 2.163 45 I HA -0.196 3.974 4.170 0.001 0.000 0.243 45 I C 2.618 178.692 176.117 -0.072 0.000 1.085 45 I CA 1.686 62.964 61.300 -0.035 0.000 1.347 45 I CB -0.810 37.178 38.000 -0.020 0.000 1.044 45 I HN 0.290 nan 8.210 nan 0.000 0.408 46 G N 0.340 109.113 108.800 -0.044 0.000 2.442 46 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 46 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 46 G C 1.704 176.550 174.900 -0.091 0.000 1.141 46 G CA 0.861 45.928 45.100 -0.056 0.000 0.763 46 G HN 0.514 nan 8.290 nan 0.000 0.554 47 G N 0.829 109.586 108.800 -0.071 0.000 2.418 47 G HA2 -0.143 3.818 3.960 0.001 0.000 0.217 47 G HA3 -0.143 3.818 3.960 0.001 0.000 0.217 47 G C 1.792 176.608 174.900 -0.141 0.000 1.158 47 G CA 0.706 45.756 45.100 -0.084 0.000 0.771 47 G HN 0.423 nan 8.290 nan 0.000 0.545 48 L N -0.071 121.073 121.223 -0.130 0.000 2.046 48 L HA -0.037 4.303 4.340 0.001 0.000 0.208 48 L C 2.863 179.491 176.870 -0.404 0.000 1.077 48 L CA 0.792 55.520 54.840 -0.187 0.000 0.747 48 L CB -0.393 41.656 42.059 -0.016 0.000 0.896 48 L HN 0.195 nan 8.230 nan 0.000 0.432 49 I N 0.110 120.479 120.570 -0.335 0.000 2.286 49 I HA -0.319 3.851 4.170 0.001 0.000 0.248 49 I C 2.315 178.253 176.117 -0.298 0.000 1.115 49 I CA 1.463 62.508 61.300 -0.425 0.000 1.392 49 I CB -0.336 37.342 38.000 -0.536 0.000 1.065 49 I HN 0.348 nan 8.210 nan 0.000 0.418 50 N N 0.959 119.515 118.700 -0.239 0.000 2.084 50 N HA -0.224 4.516 4.740 0.001 0.000 0.190 50 N C 1.775 177.138 175.510 -0.245 0.000 1.030 50 N CA 1.616 54.557 53.050 -0.181 0.000 0.849 50 N CB -0.023 38.387 38.487 -0.128 0.000 1.012 50 N HN 0.292 nan 8.380 nan 0.000 0.423 51 E N -1.179 118.802 120.200 -0.365 0.000 2.110 51 E HA -0.245 4.105 4.350 0.001 0.000 0.193 51 E C 1.617 177.869 176.600 -0.580 0.000 0.988 51 E CA 1.030 57.160 56.400 -0.450 0.000 0.804 51 E CB -0.274 29.091 29.700 -0.559 0.000 0.745 51 E HN 0.527 nan 8.360 nan 0.000 0.458 52 Y N 1.389 121.117 120.300 -0.953 0.000 2.128 52 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 52 Y C 1.975 177.694 175.900 -0.303 0.000 1.154 52 Y CA 1.542 59.284 58.100 -0.597 0.000 1.149 52 Y CB -0.173 38.018 38.460 -0.450 0.000 0.976 52 Y HN -0.056 nan 8.280 nan 0.000 0.505 53 L N -0.619 120.483 121.223 -0.202 0.000 2.156 53 L HA -0.149 4.191 4.340 0.001 0.000 0.208 53 L C 2.372 179.099 176.870 -0.238 0.000 1.095 53 L CA 1.821 56.518 54.840 -0.239 0.000 0.770 53 L CB -0.715 41.274 42.059 -0.117 0.000 0.914 53 L HN 0.412 nan 8.230 nan 0.000 0.439 54 T N -5.497 108.938 114.554 -0.198 0.000 3.037 54 T HA 0.023 4.373 4.350 0.001 0.000 0.251 54 T C 0.454 175.074 174.700 -0.134 0.000 1.079 54 T CA -0.164 61.846 62.100 -0.149 0.000 1.067 54 T CB 0.164 68.965 68.868 -0.111 0.000 0.948 54 T HN -0.013 nan 8.240 nan 0.000 0.496 55 D N 1.025 121.336 120.400 -0.148 0.000 2.462 55 D HA 0.280 4.920 4.640 0.001 0.000 0.245 55 D C -0.025 176.234 176.300 -0.068 0.000 1.122 55 D CA -0.578 53.374 54.000 -0.080 0.000 0.864 55 D CB 1.395 42.180 40.800 -0.025 0.000 1.098 55 D HN -0.161 nan 8.370 nan 0.000 0.541 56 D N 1.237 121.592 120.400 -0.075 0.000 2.263 56 D HA -0.151 4.489 4.640 0.001 0.000 0.208 56 D C 1.788 178.074 176.300 -0.022 0.000 0.971 56 D CA 0.886 54.841 54.000 -0.074 0.000 0.867 56 D CB 0.227 40.989 40.800 -0.064 0.000 0.929 56 D HN 0.476 nan 8.370 nan 0.000 0.492 57 S N -0.335 115.373 115.700 0.013 0.000 2.461 57 S HA -0.102 4.368 4.470 0.001 0.000 0.228 57 S C 0.799 175.435 174.600 0.059 0.000 1.005 57 S CA -0.398 57.816 58.200 0.024 0.000 0.942 57 S CB -0.498 62.715 63.200 0.023 0.000 0.776 57 S HN 0.142 nan 8.310 nan 0.000 0.514 58 F N 4.784 124.699 119.950 -0.058 0.000 2.487 58 F HA 0.269 4.796 4.527 0.001 0.000 0.364 58 F C 0.307 176.100 175.800 -0.011 0.000 1.126 58 F CA -0.607 57.376 58.000 -0.027 0.000 1.135 58 F CB 0.207 39.194 39.000 -0.023 0.000 1.127 58 F HN 0.195 nan 8.300 nan 0.000 0.559 59 Q N 6.950 126.627 119.800 -0.204 0.000 2.257 59 Q HA 0.561 4.902 4.340 0.001 0.000 0.255 59 Q C -1.376 174.538 176.000 -0.143 0.000 0.920 59 Q CA -1.006 54.742 55.803 -0.091 0.000 0.927 59 Q CB 2.591 31.278 28.738 -0.085 0.000 1.229 59 Q HN 0.671 nan 8.270 nan 0.000 0.433 60 L N 1.187 122.488 121.223 0.130 0.000 2.565 60 L HA 0.232 4.572 4.340 0.001 0.000 0.261 60 L C -0.541 176.450 176.870 0.201 0.000 0.932 60 L CA -0.204 54.727 54.840 0.151 0.000 0.878 60 L CB 2.290 44.543 42.059 0.322 0.000 1.333 60 L HN 0.769 nan 8.230 nan 0.000 0.409 61 S N 1.984 117.749 115.700 0.109 0.000 2.568 61 S HA 0.119 4.589 4.470 0.001 0.000 0.282 61 S C 0.650 175.332 174.600 0.136 0.000 1.338 61 S CA 0.120 58.382 58.200 0.104 0.000 1.045 61 S CB 0.583 63.818 63.200 0.057 0.000 0.873 61 S HN 0.685 nan 8.310 nan 0.000 0.516 62 D N 2.163 122.646 120.400 0.137 0.000 2.133 62 D HA -0.128 4.513 4.640 0.001 0.000 0.195 62 D C 2.020 178.437 176.300 0.194 0.000 0.997 62 D CA 1.798 55.898 54.000 0.167 0.000 0.840 62 D CB -0.343 40.523 40.800 0.110 0.000 0.947 62 D HN 0.726 nan 8.370 nan 0.000 0.452 63 Q N 0.252 120.139 119.800 0.145 0.000 2.119 63 Q HA 0.035 4.376 4.340 0.001 0.000 0.201 63 Q C 2.099 178.280 176.000 0.302 0.000 0.972 63 Q CA 1.491 57.450 55.803 0.261 0.000 0.847 63 Q CB -0.309 28.505 28.738 0.127 0.000 0.903 63 Q HN 0.279 nan 8.270 nan 0.000 0.433 64 A N 0.305 123.229 122.820 0.173 0.000 1.873 64 A HA -0.142 4.178 4.320 0.001 0.000 0.215 64 A C 2.054 179.683 177.584 0.074 0.000 1.186 64 A CA 1.244 53.352 52.037 0.118 0.000 0.616 64 A CB -0.652 18.392 19.000 0.074 0.000 0.823 64 A HN 0.374 nan 8.150 nan 0.000 0.442 65 I N -0.597 119.985 120.570 0.020 0.000 2.226 65 I HA -0.224 3.947 4.170 0.001 0.000 0.245 65 I C 2.157 178.310 176.117 0.060 0.000 1.100 65 I CA 2.256 63.457 61.300 -0.165 0.000 1.374 65 I CB -0.677 36.962 38.000 -0.602 0.000 1.057 65 I HN 0.576 nan 8.210 nan 0.000 0.413 66 H N 0.310 119.481 119.070 0.169 0.000 2.319 66 H HA -0.165 4.391 4.556 0.001 0.000 0.297 66 H C 2.090 177.522 175.328 0.172 0.000 1.097 66 H CA 2.388 58.592 56.048 0.260 0.000 1.285 66 H CB -0.307 29.627 29.762 0.285 0.000 1.368 66 H HN 0.390 nan 8.280 nan 0.000 0.495 67 L N -0.359 120.922 121.223 0.098 0.000 2.141 67 L HA -0.149 4.192 4.340 0.001 0.000 0.209 67 L C 2.471 179.314 176.870 -0.045 0.000 1.094 67 L CA 0.730 55.569 54.840 -0.001 0.000 0.763 67 L CB -0.320 41.781 42.059 0.071 0.000 0.908 67 L HN 0.342 nan 8.230 nan 0.000 0.437 68 L N -1.530 119.655 121.223 -0.064 0.000 2.056 68 L HA -0.220 4.121 4.340 0.001 0.000 0.207 68 L C 2.584 179.367 176.870 -0.144 0.000 1.078 68 L CA 1.268 56.033 54.840 -0.124 0.000 0.749 68 L CB -0.526 41.404 42.059 -0.216 0.000 0.901 68 L HN 0.122 nan 8.230 nan 0.000 0.433 69 F N -0.031 119.819 119.950 -0.166 0.000 2.091 69 F HA -0.293 4.235 4.527 0.001 0.000 0.299 69 F C 3.035 178.676 175.800 -0.264 0.000 1.103 69 F CA 1.891 59.772 58.000 -0.199 0.000 1.228 69 F CB -0.769 38.092 39.000 -0.232 0.000 0.984 69 F HN 0.021 nan 8.300 nan 0.000 0.477 70 S N -0.518 115.121 115.700 -0.103 0.000 2.368 70 S HA -0.116 4.354 4.470 0.001 0.000 0.224 70 S C 2.315 176.924 174.600 0.015 0.000 1.029 70 S CA 1.003 59.110 58.200 -0.155 0.000 0.988 70 S CB -0.582 62.529 63.200 -0.149 0.000 0.838 70 S HN 0.299 nan 8.310 nan 0.000 0.462 71 A N 2.125 124.982 122.820 0.061 0.000 1.940 71 A HA -0.168 4.152 4.320 0.001 0.000 0.219 71 A C 2.066 179.708 177.584 0.097 0.000 1.176 71 A CA 1.805 53.916 52.037 0.125 0.000 0.631 71 A CB -1.187 17.834 19.000 0.036 0.000 0.814 71 A HN 0.775 nan 8.150 nan 0.000 0.446 72 N N -0.535 118.176 118.700 0.018 0.000 2.149 72 N HA -0.196 4.544 4.740 0.001 0.000 0.188 72 N C 1.969 177.496 175.510 0.028 0.000 1.019 72 N CA 1.359 54.436 53.050 0.045 0.000 0.857 72 N CB -0.109 38.407 38.487 0.048 0.000 0.997 72 N HN 0.545 nan 8.380 nan 0.000 0.426 73 R N -0.736 119.616 120.500 -0.246 0.000 2.075 73 R HA -0.064 4.277 4.340 0.001 0.000 0.226 73 R C 1.984 178.181 176.300 -0.171 0.000 1.114 73 R CA 1.266 57.069 56.100 -0.493 0.000 0.972 73 R CB -0.307 29.458 30.300 -0.892 0.000 0.869 73 R HN 0.352 nan 8.270 nan 0.000 0.437 74 W N 2.026 123.264 121.300 -0.103 0.000 2.392 74 W HA -0.167 4.494 4.660 0.002 0.000 0.279 74 W C 1.882 178.401 176.519 -0.000 0.000 1.225 74 W CA 1.116 58.431 57.345 -0.050 0.000 1.233 74 W CB 0.091 29.505 29.460 -0.077 0.000 1.122 74 W HN 0.286 nan 8.180 nan 0.000 0.561 75 E N -0.466 119.868 120.200 0.224 0.000 2.511 75 E HA -0.042 4.308 4.350 0.001 0.000 0.196 75 E C 1.453 178.145 176.600 0.153 0.000 1.066 75 E CA 0.879 57.378 56.400 0.164 0.000 0.871 75 E CB -0.293 29.478 29.700 0.119 0.000 0.863 75 E HN 0.347 nan 8.360 nan 0.000 0.520 76 I N -0.161 120.518 120.570 0.183 0.000 4.244 76 I HA -0.042 4.128 4.170 0.001 0.000 0.318 76 I C 1.960 178.171 176.117 0.156 0.000 1.282 76 I CA -0.073 61.337 61.300 0.183 0.000 1.276 76 I CB 0.762 38.934 38.000 0.287 0.000 1.183 76 I HN -0.008 nan 8.210 nan 0.000 0.431 77 V N 1.607 121.605 119.914 0.141 0.000 2.527 77 V HA -0.339 3.782 4.120 0.001 0.000 0.255 77 V C 1.846 177.982 176.094 0.071 0.000 1.081 77 V CA 2.422 64.775 62.300 0.088 0.000 1.092 77 V CB -0.392 31.427 31.823 -0.007 0.000 0.673 77 V HN 0.422 nan 8.190 nan 0.000 0.470 78 D N -0.853 119.601 120.400 0.090 0.000 2.183 78 D HA -0.100 4.541 4.640 0.001 0.000 0.203 78 D C 2.167 178.495 176.300 0.047 0.000 0.969 78 D CA 0.714 54.752 54.000 0.063 0.000 0.842 78 D CB -0.126 40.717 40.800 0.071 0.000 0.957 78 D HN 0.339 nan 8.370 nan 0.000 0.484 79 K N 1.196 121.629 120.400 0.056 0.000 2.025 79 K HA -0.027 4.293 4.320 0.001 0.000 0.207 79 K C 2.301 178.923 176.600 0.037 0.000 1.049 79 K CA 0.357 56.671 56.287 0.045 0.000 0.933 79 K CB -0.477 32.050 32.500 0.045 0.000 0.714 79 K HN 0.195 nan 8.250 nan 0.000 0.438 80 I N 1.093 121.687 120.570 0.039 0.000 2.118 80 I HA -0.346 3.824 4.170 0.001 0.000 0.241 80 I C 2.583 178.708 176.117 0.014 0.000 1.070 80 I CA 1.610 62.925 61.300 0.025 0.000 1.327 80 I CB -0.328 37.690 38.000 0.030 0.000 1.034 80 I HN 0.187 nan 8.210 nan 0.000 0.405 81 K N 1.666 122.054 120.400 -0.021 0.000 2.097 81 K HA -0.264 4.057 4.320 0.001 0.000 0.206 81 K C 2.187 178.799 176.600 0.020 0.000 1.049 81 K CA 1.859 58.105 56.287 -0.068 0.000 0.933 81 K CB -0.099 32.299 32.500 -0.171 0.000 0.717 81 K HN 0.181 nan 8.250 nan 0.000 0.442 82 K N 0.352 120.771 120.400 0.032 0.000 2.057 82 K HA -0.171 4.149 4.320 0.001 0.000 0.206 82 K C 1.411 178.055 176.600 0.073 0.000 1.050 82 K CA 2.014 58.334 56.287 0.056 0.000 0.935 82 K CB -0.081 32.449 32.500 0.050 0.000 0.715 82 K HN 0.123 nan 8.250 nan 0.000 0.439 83 D N 1.040 121.477 120.400 0.061 0.000 2.084 83 D HA -0.161 4.479 4.640 0.001 0.000 0.194 83 D C 2.054 178.403 176.300 0.083 0.000 0.990 83 D CA 1.298 55.336 54.000 0.064 0.000 0.826 83 D CB -0.262 40.566 40.800 0.047 0.000 0.971 83 D HN 0.224 nan 8.370 nan 0.000 0.453 84 L N 0.413 121.693 121.223 0.094 0.000 2.013 84 L HA -0.184 4.156 4.340 0.001 0.000 0.212 84 L C 2.564 179.515 176.870 0.135 0.000 1.073 84 L CA 0.821 55.732 54.840 0.119 0.000 0.753 84 L CB -0.417 41.755 42.059 0.188 0.000 0.890 84 L HN 0.066 nan 8.230 nan 0.000 0.432 85 L N -0.663 120.651 121.223 0.152 0.000 2.362 85 L HA -0.174 4.167 4.340 0.001 0.000 0.219 85 L C 2.201 179.236 176.870 0.274 0.000 1.134 85 L CA 0.936 55.885 54.840 0.182 0.000 0.807 85 L CB -0.381 41.743 42.059 0.109 0.000 0.927 85 L HN 0.345 nan 8.230 nan 0.000 0.447 86 E N -0.406 119.891 120.200 0.162 0.000 2.435 86 E HA -0.008 4.343 4.350 0.001 0.000 0.195 86 E C 1.445 178.103 176.600 0.097 0.000 1.029 86 E CA 0.517 56.989 56.400 0.121 0.000 0.865 86 E CB 0.255 30.007 29.700 0.087 0.000 0.833 86 E HN 0.552 nan 8.360 nan 0.000 0.510 87 G N 1.772 110.634 108.800 0.103 0.000 2.179 87 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 87 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 87 G C 0.022 174.958 174.900 0.060 0.000 0.990 87 G CA -0.234 44.910 45.100 0.073 0.000 0.646 87 G HN 0.116 nan 8.290 nan 0.000 0.517 88 K N 1.119 121.558 120.400 0.066 0.000 2.218 88 K HA 0.402 4.723 4.320 0.001 0.000 0.276 88 K C 0.069 176.705 176.600 0.060 0.000 1.022 88 K CA -0.656 55.669 56.287 0.062 0.000 0.946 88 K CB 0.585 33.124 32.500 0.064 0.000 1.000 88 K HN 0.151 nan 8.250 nan 0.000 0.468 89 N N 1.819 120.558 118.700 0.064 0.000 2.445 89 N HA 0.391 5.131 4.740 0.001 0.000 0.264 89 N C -0.336 175.212 175.510 0.062 0.000 1.227 89 N CA -0.129 52.957 53.050 0.060 0.000 0.963 89 N CB 0.814 39.343 38.487 0.070 0.000 1.188 89 N HN 0.389 nan 8.380 nan 0.000 0.491 90 I N 0.617 121.213 120.570 0.043 0.000 2.571 90 I HA 0.216 4.386 4.170 0.001 0.000 0.289 90 I C -0.762 175.360 176.117 0.008 0.000 1.115 90 I CA -0.837 60.474 61.300 0.018 0.000 1.045 90 I CB 2.172 40.165 38.000 -0.011 0.000 1.238 90 I HN -0.034 nan 8.210 nan 0.000 0.424 91 V N 6.599 126.514 119.914 0.000 0.000 2.427 91 V HA 0.509 4.629 4.120 0.001 0.000 0.286 91 V C -0.122 175.937 176.094 -0.059 0.000 1.034 91 V CA -0.429 61.873 62.300 0.002 0.000 0.893 91 V CB 1.670 33.520 31.823 0.046 0.000 0.982 91 V HN 0.731 nan 8.190 nan 0.000 0.452 92 M N 4.143 123.719 119.600 -0.040 0.000 2.327 92 M HA 0.541 5.021 4.480 0.001 0.000 0.298 92 M C -1.582 174.726 176.300 0.014 0.000 1.065 92 M CA -0.543 54.723 55.300 -0.056 0.000 0.916 92 M CB 1.955 34.506 32.600 -0.082 0.000 1.630 92 M HN 0.654 nan 8.290 nan 0.000 0.442 93 D N 5.641 126.049 120.400 0.014 0.000 2.373 93 D HA 0.466 5.107 4.640 0.001 0.000 0.227 93 D C -0.891 175.515 176.300 0.176 0.000 1.091 93 D CA 0.696 54.740 54.000 0.075 0.000 0.840 93 D CB 0.608 41.427 40.800 0.031 0.000 1.060 93 D HN 0.737 nan 8.370 nan 0.000 0.502 94 R N 1.397 122.048 120.500 0.252 0.000 0.959 94 R HA -0.225 4.116 4.340 0.001 0.000 0.432 94 R C -1.438 175.163 176.300 0.501 0.000 1.366 94 R CA 0.189 56.502 56.100 0.355 0.000 1.194 94 R CB -0.960 29.522 30.300 0.302 0.000 3.435 94 R HN 0.638 nan 8.270 nan 0.000 0.516 95 Y N 0.315 120.746 120.300 0.219 0.000 2.660 95 Y HA 0.226 4.776 4.550 0.001 0.000 0.244 95 Y C 1.040 176.842 175.900 -0.165 0.000 1.945 95 Y CA 0.152 58.279 58.100 0.044 0.000 1.013 95 Y CB -0.040 38.487 38.460 0.112 0.000 3.225 95 Y HN 0.150 nan 8.280 nan 0.000 0.316 96 V N 1.192 120.657 119.914 -0.748 0.000 2.392 96 V HA -0.308 3.813 4.120 0.001 0.000 0.249 96 V C 1.714 177.447 176.094 -0.600 0.000 1.059 96 V CA 2.608 64.318 62.300 -0.983 0.000 1.051 96 V CB -0.881 29.869 31.823 -1.788 0.000 0.658 96 V HN 0.739 nan 8.190 nan 0.000 0.455 97 Y N 0.035 120.269 120.300 -0.109 0.000 2.181 97 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 97 Y C 2.887 178.781 175.900 -0.010 0.000 1.146 97 Y CA 1.527 59.650 58.100 0.038 0.000 1.164 97 Y CB -0.974 37.674 38.460 0.314 0.000 0.982 97 Y HN 0.128 nan 8.280 nan 0.000 0.515 98 S N -0.277 115.599 115.700 0.294 0.000 2.356 98 S HA -0.165 4.306 4.470 0.001 0.000 0.223 98 S C 2.449 177.067 174.600 0.029 0.000 1.032 98 S CA 1.233 59.600 58.200 0.279 0.000 1.005 98 S CB -0.976 62.433 63.200 0.349 0.000 0.867 98 S HN 0.651 nan 8.310 nan 0.000 0.449 99 G N 1.193 109.910 108.800 -0.139 0.000 2.491 99 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 99 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 99 G C 1.483 176.371 174.900 -0.021 0.000 1.180 99 G CA 1.336 46.305 45.100 -0.218 0.000 0.774 99 G HN 0.434 nan 8.290 nan 0.000 0.562 100 V N 1.635 121.504 119.914 -0.075 0.000 2.237 100 V HA -0.126 3.994 4.120 0.001 0.000 0.245 100 V C 3.363 179.385 176.094 -0.120 0.000 1.046 100 V CA 2.202 64.476 62.300 -0.043 0.000 1.007 100 V CB -1.136 30.627 31.823 -0.101 0.000 0.638 100 V HN 0.505 nan 8.190 nan 0.000 0.445 101 A N -1.074 121.567 122.820 -0.299 0.000 1.883 101 A HA -0.260 4.061 4.320 0.001 0.000 0.217 101 A C 2.099 179.404 177.584 -0.464 0.000 1.186 101 A CA 2.172 53.884 52.037 -0.541 0.000 0.624 101 A CB -0.901 17.297 19.000 -1.337 0.000 0.822 101 A HN 0.579 nan 8.150 nan 0.000 0.444 102 Y N 0.404 120.489 120.300 -0.358 0.000 2.224 102 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 102 Y C 3.070 178.914 175.900 -0.094 0.000 1.146 102 Y CA 1.756 59.709 58.100 -0.245 0.000 1.182 102 Y CB -0.191 38.142 38.460 -0.211 0.000 0.983 102 Y HN 0.290 nan 8.280 nan 0.000 0.524 103 S N -0.656 115.110 115.700 0.110 0.000 2.377 103 S HA -0.083 4.387 4.470 0.001 0.000 0.223 103 S C 2.257 176.874 174.600 0.029 0.000 1.030 103 S CA 0.781 59.054 58.200 0.121 0.000 0.970 103 S CB -0.504 62.795 63.200 0.166 0.000 0.830 103 S HN 0.474 nan 8.310 nan 0.000 0.473 104 A N 1.384 124.185 122.820 -0.032 0.000 2.070 104 A HA 0.196 4.517 4.320 0.001 0.000 0.220 104 A C 2.190 179.750 177.584 -0.040 0.000 1.159 104 A CA 1.417 53.429 52.037 -0.043 0.000 0.656 104 A CB -0.742 18.221 19.000 -0.061 0.000 0.800 104 A HN 0.485 nan 8.150 nan 0.000 0.453 105 A N -0.079 122.704 122.820 -0.062 0.000 2.067 105 A HA -0.096 4.224 4.320 0.001 0.000 0.219 105 A C 1.992 179.648 177.584 0.120 0.000 1.158 105 A CA 1.549 53.547 52.037 -0.065 0.000 0.661 105 A CB -0.336 18.486 19.000 -0.296 0.000 0.801 105 A HN 0.552 nan 8.150 nan 0.000 0.452 106 K N -1.313 119.191 120.400 0.174 0.000 2.211 106 K HA 0.049 4.369 4.320 0.001 0.000 0.203 106 K C 1.136 177.783 176.600 0.078 0.000 1.050 106 K CA 0.599 56.984 56.287 0.163 0.000 0.945 106 K CB -0.271 32.286 32.500 0.096 0.000 0.732 106 K HN 0.703 nan 8.250 nan 0.000 0.451 107 G N 1.794 110.615 108.800 0.036 0.000 2.225 107 G HA2 -0.226 3.734 3.960 0.001 0.000 0.264 107 G HA3 -0.226 3.734 3.960 0.001 0.000 0.264 107 G C -0.126 174.765 174.900 -0.014 0.000 1.060 107 G CA 0.261 45.366 45.100 0.008 0.000 0.833 107 G HN 0.233 nan 8.290 nan 0.000 0.498 108 T N 0.965 115.500 114.554 -0.032 0.000 2.817 108 T HA 0.328 4.678 4.350 0.001 0.000 0.293 108 T C 0.718 175.352 174.700 -0.111 0.000 0.964 108 T CA -0.467 61.595 62.100 -0.063 0.000 1.085 108 T CB 0.810 69.637 68.868 -0.069 0.000 0.921 108 T HN 0.356 nan 8.240 nan 0.000 0.502 109 N N 1.860 120.495 118.700 -0.108 0.000 2.223 109 N HA -0.049 4.691 4.740 0.001 0.000 0.271 109 N C 1.452 176.835 175.510 -0.212 0.000 1.315 109 N CA 1.746 54.720 53.050 -0.127 0.000 0.835 109 N CB 0.246 38.670 38.487 -0.106 0.000 1.066 109 N HN 1.028 nan 8.380 nan 0.000 0.486 110 G N 3.353 112.031 108.800 -0.203 0.000 2.212 110 G HA2 -0.300 3.660 3.960 0.001 0.000 0.266 110 G HA3 -0.300 3.660 3.960 0.001 0.000 0.266 110 G C 0.426 175.063 174.900 -0.438 0.000 0.978 110 G CA 0.410 45.329 45.100 -0.302 0.000 0.632 110 G HN 0.593 nan 8.290 nan 0.000 0.537 111 M N 2.700 122.088 119.600 -0.354 0.000 3.266 111 M HA 0.314 4.794 4.480 0.001 0.000 0.260 111 M C -0.008 176.269 176.300 -0.039 0.000 1.319 111 M CA -0.389 54.754 55.300 -0.263 0.000 1.412 111 M CB 0.288 32.722 32.600 -0.277 0.000 1.113 111 M HN 0.423 nan 8.290 nan 0.000 0.588 112 D N 0.022 120.445 120.400 0.039 0.000 2.478 112 D HA 0.244 4.884 4.640 0.001 0.000 0.263 112 D C 0.999 177.343 176.300 0.073 0.000 1.153 112 D CA -0.716 53.309 54.000 0.041 0.000 1.038 112 D CB 0.863 41.683 40.800 0.034 0.000 1.120 112 D HN 0.233 nan 8.370 nan 0.000 0.564 113 L N -0.409 120.833 121.223 0.032 0.000 1.997 113 L HA -0.257 4.083 4.340 0.001 0.000 0.216 113 L C 1.671 178.566 176.870 0.041 0.000 1.074 113 L CA 2.045 56.897 54.840 0.020 0.000 0.763 113 L CB -0.461 41.604 42.059 0.011 0.000 0.890 113 L HN 0.415 nan 8.230 nan 0.000 0.434 114 D N -1.406 119.032 120.400 0.063 0.000 2.117 114 D HA -0.220 4.420 4.640 0.001 0.000 0.198 114 D C 1.633 177.981 176.300 0.079 0.000 0.982 114 D CA 1.029 55.067 54.000 0.064 0.000 0.828 114 D CB -0.288 40.553 40.800 0.069 0.000 0.967 114 D HN 0.426 nan 8.370 nan 0.000 0.464 115 W N 1.159 122.436 121.300 -0.038 0.000 2.355 115 W HA -0.228 4.432 4.660 0.001 0.000 0.309 115 W C 2.238 178.726 176.519 -0.052 0.000 1.206 115 W CA 1.190 58.510 57.345 -0.041 0.000 1.284 115 W CB -0.485 28.939 29.460 -0.060 0.000 1.145 115 W HN -0.061 nan 8.180 nan 0.000 0.502 116 C N 0.404 119.763 119.300 0.099 0.000 2.410 116 C HA -0.195 4.266 4.460 0.001 0.000 0.281 116 C C 2.640 177.604 174.990 -0.045 0.000 1.318 116 C CA 1.138 60.078 59.018 -0.130 0.000 1.776 116 C CB -1.780 25.886 27.740 -0.123 0.000 1.942 116 C HN 0.508 nan 8.230 nan 0.000 0.508 117 L N 0.554 121.722 121.223 -0.092 0.000 2.209 117 L HA -0.029 4.312 4.340 0.001 0.000 0.207 117 L C 2.493 179.275 176.870 -0.147 0.000 1.094 117 L CA 1.755 56.522 54.840 -0.121 0.000 0.790 117 L CB -0.780 41.236 42.059 -0.072 0.000 0.932 117 L HN 0.172 nan 8.230 nan 0.000 0.447 118 Q N 0.548 120.234 119.800 -0.189 0.000 2.082 118 Q HA -0.199 4.142 4.340 0.001 0.000 0.211 118 Q C -0.067 175.850 176.000 -0.139 0.000 1.002 118 Q CA 2.596 58.291 55.803 -0.180 0.000 0.868 118 Q CB -2.316 26.254 28.738 -0.279 0.000 0.931 118 Q HN 0.420 nan 8.270 nan 0.000 0.414 119 P HA -0.105 nan 4.420 nan 0.000 0.219 119 P C 0.436 177.827 177.300 0.152 0.000 1.146 119 P CA 1.291 64.350 63.100 -0.069 0.000 0.808 119 P CB -0.040 31.579 31.700 -0.135 0.000 0.779 120 D N -1.342 119.043 120.400 -0.026 0.000 2.349 120 D HA 0.022 4.663 4.640 0.001 0.000 0.215 120 D C 0.396 176.700 176.300 0.007 0.000 1.016 120 D CA 0.196 54.108 54.000 -0.146 0.000 0.870 120 D CB 0.017 40.509 40.800 -0.514 0.000 0.917 120 D HN -0.002 nan 8.370 nan 0.000 0.524 121 V N 0.438 120.417 119.914 0.108 0.000 2.694 121 V HA 0.279 4.399 4.120 0.001 0.000 0.306 121 V C 1.708 177.983 176.094 0.301 0.000 1.054 121 V CA 1.335 63.739 62.300 0.173 0.000 1.161 121 V CB 0.827 32.709 31.823 0.099 0.000 0.916 121 V HN 0.490 nan 8.190 nan 0.000 0.490 122 G N 3.670 112.636 108.800 0.277 0.000 2.213 122 G HA2 -0.196 3.764 3.960 0.001 0.000 0.236 122 G HA3 -0.196 3.764 3.960 0.001 0.000 0.236 122 G C 0.078 175.162 174.900 0.307 0.000 0.991 122 G CA -0.049 45.211 45.100 0.267 0.000 0.629 122 G HN 0.545 nan 8.290 nan 0.000 0.517 123 L N 1.409 122.719 121.223 0.144 0.000 2.417 123 L HA 0.412 4.752 4.340 0.001 0.000 0.268 123 L C 1.380 178.452 176.870 0.336 0.000 1.158 123 L CA -0.764 54.021 54.840 -0.091 0.000 0.819 123 L CB 0.880 42.650 42.059 -0.482 0.000 1.112 123 L HN 0.117 nan 8.230 nan 0.000 0.458 124 L N 3.977 125.354 121.223 0.256 0.000 2.540 124 L HA -0.011 4.330 4.340 0.001 0.000 0.276 124 L C 0.551 177.512 176.870 0.150 0.000 1.212 124 L CA 0.399 55.278 54.840 0.065 0.000 0.893 124 L CB 0.070 42.104 42.059 -0.041 0.000 1.138 124 L HN 0.535 nan 8.230 nan 0.000 0.491 125 K N 4.885 125.214 120.400 -0.119 0.000 2.174 125 K HA 0.336 4.656 4.320 0.001 0.000 0.275 125 K C -2.207 174.389 176.600 -0.006 0.000 1.015 125 K CA -1.623 54.563 56.287 -0.168 0.000 0.933 125 K CB 1.169 33.384 32.500 -0.475 0.000 1.025 125 K HN 0.277 nan 8.250 nan 0.000 0.463 126 P HA 0.037 nan 4.420 nan 0.000 0.269 126 P C 0.021 177.332 177.300 0.017 0.000 1.215 126 P CA -0.141 62.984 63.100 0.042 0.000 0.780 126 P CB 0.571 32.326 31.700 0.092 0.000 0.898 127 D N 0.143 120.542 120.400 -0.002 0.000 2.269 127 D HA 0.002 4.642 4.640 0.001 0.000 0.208 127 D C 0.430 176.724 176.300 -0.011 0.000 0.963 127 D CA 1.343 55.328 54.000 -0.025 0.000 0.864 127 D CB 0.190 40.966 40.800 -0.040 0.000 0.936 127 D HN 0.122 nan 8.370 nan 0.000 0.505 128 L N -0.414 120.818 121.223 0.016 0.000 2.505 128 L HA 0.326 4.666 4.340 0.001 0.000 0.259 128 L C -1.527 175.382 176.870 0.065 0.000 0.952 128 L CA -0.204 54.651 54.840 0.024 0.000 0.840 128 L CB 2.515 44.574 42.059 -0.000 0.000 1.358 128 L HN -0.359 nan 8.230 nan 0.000 0.409 129 T N 5.509 120.107 114.554 0.075 0.000 2.879 129 T HA 0.658 5.009 4.350 0.001 0.000 0.290 129 T C -0.873 173.869 174.700 0.069 0.000 0.993 129 T CA -0.281 61.885 62.100 0.110 0.000 0.975 129 T CB 1.072 70.031 68.868 0.152 0.000 0.981 129 T HN 0.496 nan 8.240 nan 0.000 0.439 130 L N 3.576 124.847 121.223 0.080 0.000 2.305 130 L HA 0.585 4.925 4.340 0.001 0.000 0.284 130 L C -0.871 176.050 176.870 0.084 0.000 1.013 130 L CA -0.964 53.913 54.840 0.062 0.000 0.819 130 L CB 1.238 43.318 42.059 0.036 0.000 1.227 130 L HN 0.573 nan 8.230 nan 0.000 0.417 131 F N 4.967 124.864 119.950 -0.089 0.000 2.385 131 F HA 0.434 4.961 4.527 -0.000 0.000 0.360 131 F C -0.304 175.420 175.800 -0.127 0.000 1.122 131 F CA -0.597 57.313 58.000 -0.150 0.000 1.090 131 F CB 0.745 39.615 39.000 -0.217 0.000 1.150 131 F HN 0.244 nan 8.300 nan 0.000 0.472 132 L N 6.151 126.994 121.223 -0.634 0.000 2.295 132 L HA 0.248 4.588 4.340 0.001 0.000 0.288 132 L C 0.350 176.782 176.870 -0.729 0.000 1.079 132 L CA -0.274 54.279 54.840 -0.479 0.000 0.830 132 L CB 0.430 42.305 42.059 -0.307 0.000 1.200 132 L HN 0.592 nan 8.230 nan 0.000 0.438 133 S N 2.503 117.948 115.700 -0.425 0.000 2.525 133 S HA 0.539 5.009 4.470 0.001 0.000 0.290 133 S C -0.235 174.285 174.600 -0.133 0.000 1.152 133 S CA -0.342 57.703 58.200 -0.257 0.000 1.072 133 S CB 1.624 64.856 63.200 0.053 0.000 1.027 133 S HN 0.623 nan 8.310 nan 0.000 0.500 134 T N 2.656 117.150 114.554 -0.100 0.000 2.893 134 T HA 0.449 4.800 4.350 0.001 0.000 0.291 134 T C -0.572 174.110 174.700 -0.029 0.000 1.028 134 T CA -0.477 61.585 62.100 -0.064 0.000 0.995 134 T CB 1.655 70.478 68.868 -0.074 0.000 1.051 134 T HN 0.509 nan 8.240 nan 0.000 0.470 135 Q N 2.366 122.152 119.800 -0.024 0.000 2.268 135 Q HA 0.371 4.712 4.340 0.001 0.000 0.289 135 Q C -1.026 174.963 176.000 -0.018 0.000 0.893 135 Q CA 0.018 55.813 55.803 -0.013 0.000 1.057 135 Q CB 0.258 28.991 28.738 -0.009 0.000 1.173 135 Q HN 0.624 nan 8.270 nan 0.000 0.449 136 D N -1.258 119.126 120.400 -0.027 0.000 3.036 136 D HA 0.057 4.698 4.640 0.001 0.000 0.244 136 D C 0.182 176.454 176.300 -0.048 0.000 1.337 136 D CA -0.081 53.899 54.000 -0.033 0.000 0.829 136 D CB 0.349 41.127 40.800 -0.037 0.000 1.478 136 D HN -0.068 nan 8.370 nan 0.000 0.570 137 V N 1.321 121.213 119.914 -0.036 0.000 2.688 137 V HA -0.178 3.943 4.120 0.001 0.000 0.256 137 V C 1.716 177.756 176.094 -0.089 0.000 1.084 137 V CA 1.790 64.063 62.300 -0.044 0.000 1.103 137 V CB -0.118 31.703 31.823 -0.003 0.000 0.688 137 V HN 0.432 nan 8.190 nan 0.000 0.480 138 D N 0.058 120.416 120.400 -0.070 0.000 2.144 138 D HA -0.104 4.537 4.640 0.001 0.000 0.200 138 D C 2.224 178.449 176.300 -0.125 0.000 0.978 138 D CA 1.358 55.309 54.000 -0.083 0.000 0.833 138 D CB -0.321 40.453 40.800 -0.043 0.000 0.961 138 D HN 0.590 nan 8.370 nan 0.000 0.470 139 N N 0.980 119.616 118.700 -0.107 0.000 2.043 139 N HA -0.218 4.522 4.740 0.001 0.000 0.193 139 N C 1.743 177.146 175.510 -0.178 0.000 1.037 139 N CA 1.850 54.834 53.050 -0.109 0.000 0.851 139 N CB -1.107 37.333 38.487 -0.078 0.000 1.027 139 N HN 0.172 nan 8.380 nan 0.000 0.422 140 N N 0.928 119.495 118.700 -0.221 0.000 2.037 140 N HA -0.091 4.649 4.740 0.001 0.000 0.196 140 N C 1.891 176.935 175.510 -0.776 0.000 1.034 140 N CA 1.678 54.521 53.050 -0.346 0.000 0.861 140 N CB -0.911 37.415 38.487 -0.269 0.000 1.039 140 N HN 0.657 nan 8.380 nan 0.000 0.427 141 A N -0.144 122.140 122.820 -0.893 0.000 2.263 141 A HA 0.160 4.481 4.320 0.001 0.000 0.205 141 A C 1.551 178.883 177.584 -0.419 0.000 1.226 141 A CA 1.559 52.915 52.037 -1.136 0.000 0.810 141 A CB -0.885 17.860 19.000 -0.424 0.000 0.784 141 A HN 0.513 nan 8.150 nan 0.000 0.486 142 E N -0.398 119.623 120.200 -0.297 0.000 2.676 142 E HA 0.287 4.638 4.350 0.001 0.000 0.222 142 E C 0.462 177.033 176.600 -0.047 0.000 0.968 142 E CA 0.215 56.557 56.400 -0.097 0.000 1.090 142 E CB -0.195 29.460 29.700 -0.074 0.000 1.066 142 E HN 0.659 nan 8.360 nan 0.000 0.496 143 K N 0.147 120.505 120.400 -0.069 0.000 2.132 143 K HA 0.387 4.708 4.320 0.001 0.000 0.240 143 K C 0.463 177.125 176.600 0.103 0.000 1.036 143 K CA 0.107 56.407 56.287 0.021 0.000 0.888 143 K CB 1.129 33.647 32.500 0.030 0.000 1.071 143 K HN 0.169 nan 8.250 nan 0.000 0.502 144 S N 0.221 115.976 115.700 0.091 0.000 2.533 144 S HA 0.269 4.739 4.470 0.001 0.000 0.282 144 S C 0.850 175.523 174.600 0.121 0.000 1.304 144 S CA 0.693 58.946 58.200 0.089 0.000 1.063 144 S CB -0.222 63.014 63.200 0.060 0.000 0.881 144 S HN 0.848 nan 8.310 nan 0.000 0.493 145 G N 4.161 113.024 108.800 0.106 0.000 2.205 145 G HA2 -0.315 3.645 3.960 0.001 0.000 0.269 145 G HA3 -0.315 3.645 3.960 0.001 0.000 0.269 145 G C 0.135 175.104 174.900 0.114 0.000 0.977 145 G CA 0.563 45.716 45.100 0.088 0.000 0.652 145 G HN 0.878 nan 8.290 nan 0.000 0.539 146 F N 1.406 121.378 119.950 0.036 0.000 2.557 146 F HA 0.422 4.950 4.527 0.001 0.000 0.384 146 F C 1.346 177.178 175.800 0.053 0.000 1.057 146 F CA 1.203 59.233 58.000 0.051 0.000 1.169 146 F CB 0.377 39.410 39.000 0.055 0.000 1.070 146 F HN 0.804 nan 8.300 nan 0.000 0.554 147 G N 3.973 112.476 108.800 -0.495 0.000 2.318 147 G HA2 -0.240 3.720 3.960 0.001 0.000 0.172 147 G HA3 -0.240 3.720 3.960 0.001 0.000 0.172 147 G C 0.732 175.522 174.900 -0.183 0.000 1.002 147 G CA 0.134 45.047 45.100 -0.312 0.000 0.697 147 G HN 0.546 nan 8.290 nan 0.000 0.483 148 D N 0.897 121.203 120.400 -0.157 0.000 2.149 148 D HA 0.089 4.729 4.640 0.001 0.000 0.201 148 D C 1.301 177.524 176.300 -0.129 0.000 0.972 148 D CA 0.850 54.788 54.000 -0.103 0.000 0.835 148 D CB 0.246 41.007 40.800 -0.065 0.000 0.966 148 D HN 0.624 nan 8.370 nan 0.000 0.476 149 E N 0.251 120.351 120.200 -0.166 0.000 2.280 149 E HA 0.205 4.556 4.350 0.001 0.000 0.264 149 E C 1.036 177.530 176.600 -0.176 0.000 1.064 149 E CA -0.573 55.728 56.400 -0.164 0.000 0.900 149 E CB 1.696 31.315 29.700 -0.135 0.000 1.123 149 E HN -0.109 nan 8.360 nan 0.000 0.418 150 R N 0.684 121.042 120.500 -0.238 0.000 2.083 150 R HA -0.173 4.168 4.340 0.001 0.000 0.237 150 R C 1.252 177.545 176.300 -0.011 0.000 1.137 150 R CA 1.630 57.586 56.100 -0.240 0.000 0.951 150 R CB -0.041 29.957 30.300 -0.505 0.000 0.851 150 R HN 0.520 nan 8.270 nan 0.000 0.434 151 Y N 0.686 121.019 120.300 0.055 0.000 2.529 151 Y HA 0.134 4.685 4.550 0.001 0.000 0.290 151 Y C -0.028 176.048 175.900 0.293 0.000 1.177 151 Y CA -0.007 58.258 58.100 0.275 0.000 1.305 151 Y CB -0.072 38.700 38.460 0.520 0.000 1.047 151 Y HN 0.039 nan 8.280 nan 0.000 0.522 152 E N 1.267 121.537 120.200 0.115 0.000 1.892 152 E HA 0.188 4.538 4.350 0.001 0.000 0.271 152 E C -0.054 176.477 176.600 -0.114 0.000 1.146 152 E CA -0.185 56.060 56.400 -0.259 0.000 1.096 152 E CB -0.021 29.123 29.700 -0.926 0.000 1.155 152 E HN 0.168 nan 8.360 nan 0.000 0.458 153 T N -2.923 111.791 114.554 0.266 0.000 2.933 153 T HA 0.194 4.544 4.350 0.001 0.000 0.305 153 T C 0.980 175.914 174.700 0.390 0.000 1.092 153 T CA -0.852 61.437 62.100 0.314 0.000 1.008 153 T CB 1.553 70.560 68.868 0.232 0.000 1.102 153 T HN -0.033 nan 8.240 nan 0.000 0.469 154 V N 2.544 122.657 119.914 0.332 0.000 2.252 154 V HA -0.207 3.913 4.120 0.001 0.000 0.249 154 V C 2.890 179.093 176.094 0.182 0.000 1.056 154 V CA 2.490 64.926 62.300 0.227 0.000 1.022 154 V CB -0.771 31.137 31.823 0.141 0.000 0.641 154 V HN 1.078 nan 8.190 nan 0.000 0.445 155 K N -0.617 119.888 120.400 0.176 0.000 2.074 155 K HA -0.273 4.048 4.320 0.001 0.000 0.209 155 K C 2.149 178.862 176.600 0.189 0.000 1.048 155 K CA 2.320 58.699 56.287 0.153 0.000 0.926 155 K CB -0.366 32.221 32.500 0.145 0.000 0.713 155 K HN 0.387 nan 8.250 nan 0.000 0.444 156 F N 1.943 121.955 119.950 0.103 0.000 2.163 156 F HA -0.080 4.448 4.527 0.002 0.000 0.297 156 F C 2.283 178.134 175.800 0.085 0.000 1.094 156 F CA 1.153 59.205 58.000 0.086 0.000 1.290 156 F CB -0.206 38.862 39.000 0.113 0.000 1.017 156 F HN 0.095 nan 8.300 nan 0.000 0.483 157 Q N 0.343 120.168 119.800 0.042 0.000 2.181 157 Q HA -0.218 4.122 4.340 0.001 0.000 0.205 157 Q C 2.100 178.045 176.000 -0.092 0.000 0.980 157 Q CA 1.482 57.272 55.803 -0.021 0.000 0.862 157 Q CB -0.475 28.379 28.738 0.194 0.000 0.905 157 Q HN 0.406 nan 8.270 nan 0.000 0.429 158 E N 1.270 121.449 120.200 -0.036 0.000 2.031 158 E HA -0.140 4.211 4.350 0.001 0.000 0.193 158 E C 1.775 178.316 176.600 -0.099 0.000 0.994 158 E CA 1.372 57.751 56.400 -0.034 0.000 0.800 158 E CB 0.019 29.724 29.700 0.008 0.000 0.752 158 E HN 0.276 nan 8.360 nan 0.000 0.447 159 K N -0.331 119.975 120.400 -0.157 0.000 2.032 159 K HA -0.108 4.213 4.320 0.001 0.000 0.209 159 K C 2.153 178.565 176.600 -0.313 0.000 1.048 159 K CA 1.525 57.694 56.287 -0.196 0.000 0.927 159 K CB -0.277 32.127 32.500 -0.159 0.000 0.712 159 K HN 0.020 nan 8.250 nan 0.000 0.441 160 V N 1.811 121.396 119.914 -0.548 0.000 2.490 160 V HA -0.270 3.851 4.120 0.001 0.000 0.250 160 V C 2.329 178.299 176.094 -0.206 0.000 1.061 160 V CA 1.832 63.781 62.300 -0.585 0.000 1.064 160 V CB -0.454 30.812 31.823 -0.927 0.000 0.670 160 V HN 0.320 nan 8.190 nan 0.000 0.461 161 K N 0.317 120.670 120.400 -0.078 0.000 2.002 161 K HA -0.209 4.112 4.320 0.001 0.000 0.209 161 K C 2.248 178.871 176.600 0.038 0.000 1.048 161 K CA 1.550 57.882 56.287 0.074 0.000 0.930 161 K CB -0.269 32.258 32.500 0.046 0.000 0.714 161 K HN 0.402 nan 8.250 nan 0.000 0.438 162 Q N -0.062 119.721 119.800 -0.029 0.000 2.181 162 Q HA -0.132 4.209 4.340 0.001 0.000 0.205 162 Q C 2.118 178.087 176.000 -0.052 0.000 0.980 162 Q CA 1.992 57.773 55.803 -0.035 0.000 0.862 162 Q CB -0.688 28.024 28.738 -0.043 0.000 0.905 162 Q HN 0.420 nan 8.270 nan 0.000 0.429 163 T N 0.953 115.448 114.554 -0.097 0.000 2.812 163 T HA -0.050 4.301 4.350 0.001 0.000 0.264 163 T C 1.542 176.176 174.700 -0.111 0.000 1.042 163 T CA 0.687 62.706 62.100 -0.135 0.000 1.140 163 T CB -0.304 68.421 68.868 -0.238 0.000 0.870 163 T HN 0.081 nan 8.240 nan 0.000 0.445 164 F N 1.528 121.361 119.950 -0.195 0.000 2.126 164 F HA -0.080 4.448 4.527 0.002 0.000 0.299 164 F C 2.336 177.930 175.800 -0.343 0.000 1.096 164 F CA 0.910 58.749 58.000 -0.268 0.000 1.255 164 F CB -0.491 38.342 39.000 -0.279 0.000 0.997 164 F HN 0.062 nan 8.300 nan 0.000 0.479 165 M N -0.218 119.345 119.600 -0.061 0.000 2.086 165 M HA -0.210 4.270 4.480 0.001 0.000 0.261 165 M C 2.153 178.402 176.300 -0.086 0.000 1.067 165 M CA 1.536 56.765 55.300 -0.119 0.000 1.116 165 M CB -1.360 31.202 32.600 -0.063 0.000 1.348 165 M HN 0.063 nan 8.290 nan 0.000 0.407 166 K N 0.047 120.414 120.400 -0.055 0.000 2.009 166 K HA -0.201 4.120 4.320 0.001 0.000 0.210 166 K C 2.035 178.617 176.600 -0.030 0.000 1.049 166 K CA 1.321 57.585 56.287 -0.039 0.000 0.929 166 K CB -0.524 31.955 32.500 -0.036 0.000 0.714 166 K HN 0.123 nan 8.250 nan 0.000 0.440 167 L N 1.490 122.696 121.223 -0.028 0.000 2.012 167 L HA -0.171 4.169 4.340 0.001 0.000 0.210 167 L C 1.927 178.802 176.870 0.009 0.000 1.073 167 L CA 1.597 56.445 54.840 0.014 0.000 0.748 167 L CB -0.332 41.748 42.059 0.034 0.000 0.891 167 L HN 0.160 nan 8.230 nan 0.000 0.431 168 L N -0.846 120.327 121.223 -0.084 0.000 2.109 168 L HA -0.140 4.200 4.340 0.001 0.000 0.207 168 L C 2.304 179.118 176.870 -0.093 0.000 1.086 168 L CA 1.183 55.929 54.840 -0.158 0.000 0.760 168 L CB -0.784 41.084 42.059 -0.317 0.000 0.910 168 L HN 0.325 nan 8.230 nan 0.000 0.437 169 D N 0.795 121.149 120.400 -0.076 0.000 2.104 169 D HA -0.249 4.392 4.640 0.001 0.000 0.194 169 D C 2.143 178.432 176.300 -0.018 0.000 0.994 169 D CA 1.420 55.392 54.000 -0.047 0.000 0.830 169 D CB 0.092 40.868 40.800 -0.040 0.000 0.959 169 D HN 0.134 nan 8.370 nan 0.000 0.452 170 K N 0.167 120.566 120.400 -0.002 0.000 2.009 170 K HA -0.185 4.135 4.320 0.001 0.000 0.210 170 K C 1.917 178.539 176.600 0.037 0.000 1.049 170 K CA 1.411 57.711 56.287 0.021 0.000 0.929 170 K CB -0.011 32.511 32.500 0.037 0.000 0.714 170 K HN 0.034 nan 8.250 nan 0.000 0.440 171 E N 0.812 121.046 120.200 0.056 0.000 2.051 171 E HA -0.175 4.176 4.350 0.001 0.000 0.192 171 E C 2.216 178.837 176.600 0.033 0.000 0.991 171 E CA 1.200 57.648 56.400 0.080 0.000 0.799 171 E CB -0.293 29.494 29.700 0.145 0.000 0.748 171 E HN 0.446 nan 8.360 nan 0.000 0.449 172 I N 0.977 121.547 120.570 -0.000 0.000 2.113 172 I HA -0.258 3.913 4.170 0.001 0.000 0.238 172 I C 2.441 178.556 176.117 -0.004 0.000 1.070 172 I CA 1.008 62.300 61.300 -0.012 0.000 1.332 172 I CB -0.197 37.784 38.000 -0.032 0.000 1.044 172 I HN -0.048 nan 8.210 nan 0.000 0.402 173 R N 0.963 121.461 120.500 -0.003 0.000 2.127 173 R HA -0.201 4.139 4.340 0.001 0.000 0.238 173 R C 2.092 178.396 176.300 0.007 0.000 1.134 173 R CA 1.193 57.292 56.100 -0.000 0.000 0.975 173 R CB -0.838 29.462 30.300 -0.001 0.000 0.865 173 R HN 0.270 nan 8.270 nan 0.000 0.447 174 K N -0.380 120.029 120.400 0.015 0.000 2.283 174 K HA -0.088 4.232 4.320 0.001 0.000 0.202 174 K C 0.842 177.451 176.600 0.014 0.000 1.048 174 K CA 1.671 57.970 56.287 0.020 0.000 0.948 174 K CB 0.025 32.545 32.500 0.033 0.000 0.742 174 K HN 0.327 nan 8.250 nan 0.000 0.458 175 G N -0.278 108.528 108.800 0.010 0.000 2.273 175 G HA2 -0.172 3.788 3.960 0.001 0.000 0.162 175 G HA3 -0.172 3.788 3.960 0.001 0.000 0.162 175 G C -0.878 174.022 174.900 0.001 0.000 1.006 175 G CA -0.059 45.043 45.100 0.004 0.000 0.704 175 G HN 0.369 nan 8.290 nan 0.000 0.487 176 D N 1.095 121.499 120.400 0.006 0.000 2.338 176 D HA 0.359 4.999 4.640 0.001 0.000 0.255 176 D C 1.172 177.469 176.300 -0.005 0.000 1.237 176 D CA -0.041 53.961 54.000 0.003 0.000 0.883 176 D CB 0.676 41.490 40.800 0.024 0.000 1.087 176 D HN 0.463 nan 8.370 nan 0.000 0.485 177 E N 1.030 121.224 120.200 -0.012 0.000 2.479 177 E HA -0.045 4.306 4.350 0.001 0.000 0.193 177 E C 1.307 177.897 176.600 -0.016 0.000 1.049 177 E CA 0.028 56.419 56.400 -0.015 0.000 0.870 177 E CB 0.331 30.020 29.700 -0.017 0.000 0.944 177 E HN 0.426 nan 8.360 nan 0.000 0.492 178 S N 0.206 115.899 115.700 -0.012 0.000 2.603 178 S HA 0.109 4.579 4.470 0.001 0.000 0.220 178 S C 0.692 175.293 174.600 0.001 0.000 0.967 178 S CA -0.171 58.024 58.200 -0.008 0.000 0.920 178 S CB -0.224 62.974 63.200 -0.004 0.000 0.773 178 S HN 0.053 nan 8.310 nan 0.000 0.529 179 I N 2.181 122.745 120.570 -0.010 0.000 2.321 179 I HA 0.337 4.507 4.170 0.001 0.000 0.291 179 I C -0.419 175.685 176.117 -0.022 0.000 0.998 179 I CA -0.217 61.067 61.300 -0.026 0.000 1.227 179 I CB 1.735 39.690 38.000 -0.075 0.000 1.368 179 I HN 0.011 nan 8.210 nan 0.000 0.466 180 T N 6.852 121.404 114.554 -0.003 0.000 2.848 180 T HA 0.547 4.897 4.350 0.001 0.000 0.285 180 T C -0.106 174.615 174.700 0.035 0.000 0.995 180 T CA -0.431 61.672 62.100 0.005 0.000 0.970 180 T CB 1.491 70.361 68.868 0.003 0.000 0.976 180 T HN 0.249 nan 8.240 nan 0.000 0.441 181 I N 3.182 123.776 120.570 0.039 0.000 2.342 181 I HA 0.407 4.578 4.170 0.001 0.000 0.291 181 I C -0.412 175.737 176.117 0.053 0.000 1.010 181 I CA -0.811 60.545 61.300 0.094 0.000 1.308 181 I CB 1.407 39.459 38.000 0.087 0.000 1.400 181 I HN 0.237 nan 8.210 nan 0.000 0.488 182 V N 4.934 124.869 119.914 0.035 0.000 2.378 182 V HA 0.166 4.286 4.120 0.001 0.000 0.288 182 V C -0.150 175.928 176.094 -0.026 0.000 1.016 182 V CA -0.691 61.607 62.300 -0.004 0.000 0.840 182 V CB 1.747 33.559 31.823 -0.018 0.000 0.994 182 V HN 0.628 nan 8.190 nan 0.000 0.431 183 D N 4.121 124.513 120.400 -0.013 0.000 2.338 183 D HA 0.160 4.801 4.640 0.001 0.000 0.255 183 D C 0.689 176.969 176.300 -0.033 0.000 1.237 183 D CA -0.037 53.950 54.000 -0.022 0.000 0.883 183 D CB 1.738 42.534 40.800 -0.008 0.000 1.087 183 D HN 0.454 nan 8.370 nan 0.000 0.485 184 V N 1.228 121.110 119.914 -0.054 0.000 3.214 184 V HA 0.253 4.373 4.120 0.001 0.000 0.330 184 V C 0.507 176.575 176.094 -0.043 0.000 1.403 184 V CA -0.474 61.796 62.300 -0.049 0.000 1.143 184 V CB -0.678 31.105 31.823 -0.067 0.000 1.098 184 V HN 0.406 nan 8.190 nan 0.000 0.463 185 T N 2.399 116.930 114.554 -0.038 0.000 2.866 185 T HA 0.083 4.433 4.350 0.001 0.000 0.293 185 T C 0.764 175.448 174.700 -0.026 0.000 1.005 185 T CA 1.276 63.356 62.100 -0.033 0.000 1.162 185 T CB -0.468 68.385 68.868 -0.025 0.000 0.968 185 T HN 0.756 nan 8.240 nan 0.000 0.530 186 N N 1.070 119.753 118.700 -0.028 0.000 2.696 186 N HA -0.185 4.555 4.740 0.001 0.000 0.249 186 N C -0.491 175.008 175.510 -0.019 0.000 1.090 186 N CA 0.956 53.992 53.050 -0.022 0.000 0.716 186 N CB -0.635 37.841 38.487 -0.018 0.000 1.020 186 N HN 0.579 nan 8.380 nan 0.000 0.548 187 K N 0.050 120.438 120.400 -0.021 0.000 2.207 187 K HA 0.506 4.826 4.320 0.001 0.000 0.255 187 K C 0.712 177.303 176.600 -0.015 0.000 0.941 187 K CA -0.446 55.832 56.287 -0.016 0.000 0.825 187 K CB 1.563 34.054 32.500 -0.015 0.000 1.119 187 K HN 0.131 nan 8.250 nan 0.000 0.430 188 G N 1.347 110.141 108.800 -0.011 0.000 2.599 188 G HA2 0.162 4.123 3.960 0.001 0.000 0.264 188 G HA3 0.162 4.123 3.960 0.001 0.000 0.264 188 G C 1.045 175.940 174.900 -0.009 0.000 1.200 188 G CA -0.506 44.587 45.100 -0.010 0.000 0.896 188 G HN 0.600 nan 8.290 nan 0.000 0.536 189 I N -0.684 119.881 120.570 -0.009 0.000 2.151 189 I HA -0.247 3.923 4.170 0.001 0.000 0.243 189 I C 2.918 179.031 176.117 -0.007 0.000 1.080 189 I CA 1.486 62.782 61.300 -0.007 0.000 1.339 189 I CB -0.107 37.889 38.000 -0.007 0.000 1.039 189 I HN 0.434 nan 8.210 nan 0.000 0.409 190 Q N 0.135 119.929 119.800 -0.010 0.000 2.167 190 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 190 Q C 2.064 178.062 176.000 -0.003 0.000 0.970 190 Q CA 1.615 57.411 55.803 -0.012 0.000 0.855 190 Q CB -0.083 28.645 28.738 -0.017 0.000 0.911 190 Q HN 0.567 nan 8.270 nan 0.000 0.438 191 E N -1.141 119.059 120.200 -0.001 0.000 2.046 191 E HA -0.132 4.218 4.350 0.001 0.000 0.190 191 E C 1.703 178.312 176.600 0.013 0.000 0.982 191 E CA 1.272 57.676 56.400 0.006 0.000 0.800 191 E CB -0.009 29.692 29.700 0.002 0.000 0.756 191 E HN 0.164 nan 8.360 nan 0.000 0.449 192 V N 1.815 121.733 119.914 0.007 0.000 2.392 192 V HA -0.273 3.847 4.120 0.001 0.000 0.249 192 V C 2.504 178.616 176.094 0.029 0.000 1.059 192 V CA 2.263 64.569 62.300 0.010 0.000 1.051 192 V CB -0.733 31.087 31.823 -0.005 0.000 0.658 192 V HN 0.446 nan 8.190 nan 0.000 0.455 193 E N 0.552 120.767 120.200 0.026 0.000 2.085 193 E HA -0.279 4.072 4.350 0.001 0.000 0.194 193 E C 2.212 178.862 176.600 0.083 0.000 0.994 193 E CA 1.661 58.085 56.400 0.041 0.000 0.801 193 E CB -0.232 29.470 29.700 0.004 0.000 0.743 193 E HN 0.567 nan 8.360 nan 0.000 0.453 194 A N 1.121 123.980 122.820 0.066 0.000 1.902 194 A HA -0.136 4.184 4.320 0.001 0.000 0.217 194 A C 2.261 179.923 177.584 0.130 0.000 1.181 194 A CA 1.201 53.301 52.037 0.105 0.000 0.623 194 A CB -0.655 18.382 19.000 0.061 0.000 0.818 194 A HN 0.330 nan 8.150 nan 0.000 0.443 195 L N -0.745 120.526 121.223 0.080 0.000 2.046 195 L HA -0.192 4.148 4.340 0.001 0.000 0.208 195 L C 2.469 179.384 176.870 0.075 0.000 1.077 195 L CA 1.368 56.244 54.840 0.061 0.000 0.747 195 L CB -0.479 41.599 42.059 0.032 0.000 0.896 195 L HN 0.375 nan 8.230 nan 0.000 0.432 196 I N -1.515 119.113 120.570 0.097 0.000 2.315 196 I HA -0.329 3.841 4.170 0.001 0.000 0.248 196 I C 2.386 178.601 176.117 0.164 0.000 1.117 196 I CA 1.328 62.692 61.300 0.108 0.000 1.404 196 I CB -0.352 37.715 38.000 0.112 0.000 1.071 196 I HN 0.473 nan 8.210 nan 0.000 0.419 197 W N 1.821 123.120 121.300 -0.001 0.000 2.363 197 W HA -0.261 4.397 4.660 -0.003 0.000 0.296 197 W C 2.436 178.955 176.519 -0.000 0.000 1.212 197 W CA 1.472 58.817 57.345 0.000 0.000 1.260 197 W CB -0.069 29.390 29.460 -0.001 0.000 1.131 197 W HN 0.270 nan 8.180 nan 0.000 0.530 198 Q N 0.474 120.297 119.800 0.038 0.000 2.181 198 Q HA -0.232 4.109 4.340 0.001 0.000 0.205 198 Q C 1.999 177.919 176.000 -0.134 0.000 0.980 198 Q CA 2.180 57.944 55.803 -0.064 0.000 0.862 198 Q CB -0.313 28.432 28.738 0.011 0.000 0.905 198 Q HN 0.380 nan 8.270 nan 0.000 0.429 199 I N -1.030 119.480 120.570 -0.100 0.000 2.494 199 I HA -0.152 4.019 4.170 0.001 0.000 0.250 199 I C 2.081 178.103 176.117 -0.158 0.000 1.112 199 I CA 0.233 61.474 61.300 -0.100 0.000 1.438 199 I CB 0.051 38.025 38.000 -0.044 0.000 1.111 199 I HN 0.003 nan 8.210 nan 0.000 0.431 200 V N 0.937 120.740 119.914 -0.185 0.000 2.307 200 V HA -0.297 3.824 4.120 0.001 0.000 0.245 200 V C 2.492 178.323 176.094 -0.438 0.000 1.045 200 V CA 2.196 64.357 62.300 -0.232 0.000 1.024 200 V CB -0.655 31.098 31.823 -0.116 0.000 0.651 200 V HN 0.478 nan 8.190 nan 0.000 0.449 201 E N 0.578 120.266 120.200 -0.853 0.000 2.086 201 E HA -0.238 4.113 4.350 0.001 0.000 0.200 201 E C -0.183 176.154 176.600 -0.439 0.000 1.012 201 E CA 2.138 57.968 56.400 -0.949 0.000 0.812 201 E CB -0.845 28.065 29.700 -1.317 0.000 0.743 201 E HN 0.529 nan 8.360 nan 0.000 0.453 202 P HA -0.115 nan 4.420 nan 0.000 0.217 202 P C 1.551 178.766 177.300 -0.142 0.000 1.150 202 P CA 0.914 63.903 63.100 -0.185 0.000 0.832 202 P CB -0.026 31.588 31.700 -0.143 0.000 0.787 203 V N 0.217 120.043 119.914 -0.148 0.000 2.407 203 V HA -0.214 3.906 4.120 0.001 0.000 0.248 203 V C 2.680 178.720 176.094 -0.089 0.000 1.055 203 V CA 1.488 63.727 62.300 -0.102 0.000 1.049 203 V CB -1.252 30.516 31.823 -0.091 0.000 0.662 203 V HN 0.026 nan 8.190 nan 0.000 0.455 204 L N 0.666 121.821 121.223 -0.113 0.000 2.046 204 L HA -0.158 4.182 4.340 0.001 0.000 0.208 204 L C 2.523 179.368 176.870 -0.043 0.000 1.077 204 L CA 1.913 56.711 54.840 -0.069 0.000 0.747 204 L CB -0.847 41.169 42.059 -0.071 0.000 0.896 204 L HN 0.461 nan 8.230 nan 0.000 0.432 205 S N -1.986 113.681 115.700 -0.054 0.000 2.515 205 S HA -0.042 4.428 4.470 0.001 0.000 0.231 205 S C 0.914 175.512 174.600 -0.004 0.000 0.987 205 S CA 0.326 58.513 58.200 -0.023 0.000 0.936 205 S CB -0.693 62.488 63.200 -0.032 0.000 0.766 205 S HN 0.350 nan 8.310 nan 0.000 0.528 206 T N 3.529 118.074 114.554 -0.015 0.000 2.749 206 T HA 0.144 4.495 4.350 0.001 0.000 0.295 206 T C -0.074 174.647 174.700 0.036 0.000 0.936 206 T CA -0.455 61.650 62.100 0.009 0.000 1.060 206 T CB 0.409 69.267 68.868 -0.015 0.000 0.904 206 T HN 0.381 nan 8.240 nan 0.000 0.500 207 H N 3.949 122.996 119.070 -0.037 0.000 2.764 207 H HA 0.274 4.830 4.556 0.000 0.000 0.341 207 H C -0.797 174.502 175.328 -0.050 0.000 1.072 207 H CA -0.289 55.737 56.048 -0.036 0.000 1.444 207 H CB 0.300 30.046 29.762 -0.027 0.000 1.458 207 H HN 0.543 nan 8.280 nan 0.000 0.572 208 I N 4.794 124.983 120.570 -0.635 0.000 2.418 208 I HA 0.025 4.195 4.170 0.001 0.000 0.287 208 I C -0.139 175.561 176.117 -0.694 0.000 1.008 208 I CA -0.949 60.053 61.300 -0.496 0.000 1.104 208 I CB 1.573 39.377 38.000 -0.327 0.000 1.264 208 I HN 0.510 nan 8.210 nan 0.000 0.438 209 D N 5.003 125.174 120.400 -0.382 0.000 2.648 209 D HA -0.128 4.512 4.640 0.001 0.000 0.229 209 D C 1.395 177.595 176.300 -0.167 0.000 1.119 209 D CA 0.765 54.682 54.000 -0.138 0.000 0.850 209 D CB 0.589 41.384 40.800 -0.007 0.000 1.169 209 D HN 0.571 nan 8.370 nan 0.000 0.489 210 H N 2.359 121.332 119.070 -0.161 0.000 2.368 210 H HA -0.251 4.305 4.556 0.000 0.000 0.292 210 H C -0.175 175.069 175.328 -0.140 0.000 1.117 210 H CA 2.008 57.982 56.048 -0.124 0.000 1.231 210 H CB 0.511 30.258 29.762 -0.025 0.000 1.359 210 H HN 0.466 nan 8.280 nan 0.000 0.490 211 D N -0.214 120.103 120.400 -0.139 0.000 2.892 211 D HA 0.161 4.802 4.640 0.001 0.000 0.291 211 D C -0.488 175.724 176.300 -0.147 0.000 1.341 211 D CA -0.357 53.561 54.000 -0.137 0.000 0.844 211 D CB 0.505 41.322 40.800 0.028 0.000 1.093 211 D HN 0.072 nan 8.370 nan 0.000 0.480 212 K N 0.875 121.037 120.400 -0.395 0.000 2.293 212 K HA 0.546 4.867 4.320 0.001 0.000 0.267 212 K C -1.688 174.552 176.600 -0.600 0.000 1.010 212 K CA -0.404 55.700 56.287 -0.305 0.000 0.875 212 K CB 0.504 32.865 32.500 -0.231 0.000 1.106 212 K HN -0.083 nan 8.250 nan 0.000 0.450 213 F N 1.089 120.958 119.950 -0.135 0.000 2.613 213 F HA 0.513 5.040 4.527 0.001 0.000 0.314 213 F C -0.124 175.389 175.800 -0.477 0.000 1.075 213 F CA -0.734 57.065 58.000 -0.336 0.000 0.945 213 F CB 2.547 41.293 39.000 -0.425 0.000 1.310 213 F HN 0.456 nan 8.300 nan 0.000 0.467 214 S N 1.077 116.531 115.700 -0.410 0.000 2.536 214 S HA 0.845 5.316 4.470 0.001 0.000 0.298 214 S C -1.532 172.601 174.600 -0.779 0.000 1.083 214 S CA -0.317 57.633 58.200 -0.417 0.000 0.995 214 S CB 0.603 63.659 63.200 -0.239 0.000 1.058 214 S HN 0.339 nan 8.310 nan 0.000 0.488 215 F N 2.086 122.005 119.950 -0.052 0.000 2.588 215 F HA 0.600 5.128 4.527 0.002 0.000 0.314 215 F C -0.115 175.607 175.800 -0.130 0.000 1.069 215 F CA -0.896 57.069 58.000 -0.059 0.000 0.931 215 F CB 0.928 39.943 39.000 0.025 0.000 1.260 215 F HN 0.477 nan 8.300 nan 0.000 0.465 216 F N 0.000 120.055 119.950 0.175 0.000 2.286 216 F HA 0.000 4.527 4.527 0.000 0.000 0.279 216 F CA 0.000 58.034 58.000 0.056 0.000 1.383 216 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574