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 1h4o_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 2 P HA 0.319 nan 4.420 nan 0.000 0.267 2 P C 0.224 177.459 177.300 -0.108 0.000 1.205 2 P CA -0.046 62.996 63.100 -0.098 0.000 0.765 2 P CB 0.445 32.103 31.700 -0.071 0.000 0.828 3 I N 3.240 123.720 120.570 -0.150 0.000 2.872 3 I HA 0.031 4.192 4.170 -0.015 0.000 0.291 3 I C 0.579 176.636 176.117 -0.099 0.000 1.216 3 I CA 0.514 61.728 61.300 -0.143 0.000 1.424 3 I CB 0.203 38.080 38.000 -0.204 0.000 1.351 3 I HN 0.441 nan 8.210 nan 0.000 0.592 4 K N 5.014 125.370 120.400 -0.073 0.000 2.495 4 K HA 0.486 4.798 4.320 -0.015 0.000 0.268 4 K C -1.331 175.250 176.600 -0.033 0.000 1.008 4 K CA -1.015 55.244 56.287 -0.046 0.000 0.882 4 K CB 1.303 33.781 32.500 -0.037 0.000 1.443 4 K HN 0.270 nan 8.250 nan 0.000 0.447 5 V N 1.407 121.311 119.914 -0.017 0.000 2.644 5 V HA 0.139 4.250 4.120 -0.015 0.000 0.305 5 V C 1.408 177.495 176.094 -0.011 0.000 1.053 5 V CA 2.200 64.495 62.300 -0.008 0.000 1.186 5 V CB 0.074 31.898 31.823 0.002 0.000 0.895 5 V HN 1.136 nan 8.190 nan 0.000 0.490 6 G N 3.828 112.622 108.800 -0.010 0.000 2.254 6 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.225 6 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.225 6 G C -0.037 174.853 174.900 -0.016 0.000 1.003 6 G CA 0.020 45.114 45.100 -0.010 0.000 0.622 6 G HN 0.659 nan 8.290 nan 0.000 0.507 7 D N 1.388 121.773 120.400 -0.025 0.000 2.339 7 D HA 0.609 5.240 4.640 -0.015 0.000 0.245 7 D C 0.756 177.038 176.300 -0.030 0.000 1.115 7 D CA 0.781 54.761 54.000 -0.033 0.000 0.917 7 D CB 1.304 42.072 40.800 -0.052 0.000 1.192 7 D HN 0.724 nan 8.370 nan 0.000 0.428 8 A N 1.612 124.416 122.820 -0.027 0.000 2.327 8 A HA 0.339 4.650 4.320 -0.015 0.000 0.283 8 A C 0.144 177.714 177.584 -0.023 0.000 1.127 8 A CA -0.503 51.523 52.037 -0.017 0.000 0.810 8 A CB 0.217 19.212 19.000 -0.007 0.000 1.066 8 A HN 0.513 nan 8.150 nan 0.000 0.492 9 I N 3.761 124.323 120.570 -0.014 0.000 2.683 9 I HA 0.180 4.341 4.170 -0.015 0.000 0.286 9 I C -1.667 174.470 176.117 0.034 0.000 1.175 9 I CA -1.122 60.185 61.300 0.011 0.000 1.429 9 I CB 0.712 38.697 38.000 -0.025 0.000 1.371 9 I HN 0.458 nan 8.210 nan 0.000 0.569 10 P HA 0.146 nan 4.420 nan 0.000 0.275 10 P C -0.953 176.389 177.300 0.069 0.000 1.228 10 P CA -0.500 62.609 63.100 0.014 0.000 0.786 10 P CB 0.716 32.384 31.700 -0.054 0.000 0.927 11 A N 3.110 125.955 122.820 0.042 0.000 3.029 11 A HA 0.234 4.546 4.320 -0.015 0.000 0.251 11 A C 0.404 178.013 177.584 0.042 0.000 1.749 11 A CA -0.252 51.812 52.037 0.046 0.000 1.386 11 A CB -1.215 17.800 19.000 0.024 0.000 1.043 11 A HN 0.374 nan 8.150 nan 0.000 0.638 12 V N 0.766 120.727 119.914 0.078 0.000 2.686 12 V HA 0.102 4.213 4.120 -0.015 0.000 0.295 12 V C 0.626 176.742 176.094 0.037 0.000 1.055 12 V CA -0.333 62.011 62.300 0.072 0.000 1.050 12 V CB 1.407 33.324 31.823 0.157 0.000 0.984 12 V HN 0.786 nan 8.190 nan 0.000 0.482 13 E N 3.668 123.859 120.200 -0.014 0.000 2.167 13 E HA 0.536 4.877 4.350 -0.015 0.000 0.284 13 E C -0.625 175.899 176.600 -0.126 0.000 1.016 13 E CA -0.451 55.898 56.400 -0.084 0.000 0.817 13 E CB 1.422 31.050 29.700 -0.120 0.000 1.080 13 E HN 0.609 nan 8.360 nan 0.000 0.397 14 V N 1.143 120.971 119.914 -0.144 0.000 3.145 14 V HA 0.676 4.787 4.120 -0.015 0.000 0.311 14 V C -0.923 175.046 176.094 -0.209 0.000 1.238 14 V CA -0.984 61.246 62.300 -0.117 0.000 1.066 14 V CB 1.221 33.034 31.823 -0.016 0.000 1.144 14 V HN 0.547 nan 8.190 nan 0.000 0.465 15 F N 0.060 119.981 119.950 -0.047 0.000 2.492 15 F HA 0.717 5.235 4.527 -0.016 0.000 0.327 15 F C 0.197 175.955 175.800 -0.070 0.000 1.079 15 F CA -0.279 57.682 58.000 -0.065 0.000 0.967 15 F CB 1.881 40.827 39.000 -0.089 0.000 1.169 15 F HN 0.730 nan 8.300 nan 0.000 0.472 16 E N 1.957 122.232 120.200 0.125 0.000 2.279 16 E HA 0.489 4.830 4.350 -0.015 0.000 0.252 16 E C 0.371 176.986 176.600 0.025 0.000 0.894 16 E CA 0.062 56.486 56.400 0.040 0.000 0.785 16 E CB 0.943 30.638 29.700 -0.008 0.000 1.237 16 E HN 0.832 nan 8.360 nan 0.000 0.418 17 G N 4.467 113.273 108.800 0.010 0.000 2.609 17 G HA2 -0.374 3.577 3.960 -0.015 0.000 0.288 17 G HA3 -0.374 3.577 3.960 -0.015 0.000 0.288 17 G C 0.213 175.098 174.900 -0.025 0.000 1.211 17 G CA 0.191 45.290 45.100 -0.002 0.000 0.963 17 G HN 0.623 nan 8.290 nan 0.000 0.541 18 E N 3.507 123.701 120.200 -0.009 0.000 2.026 18 E HA 0.215 4.557 4.350 -0.015 0.000 0.249 18 E C -1.269 175.302 176.600 -0.049 0.000 1.273 18 E CA -0.695 55.697 56.400 -0.014 0.000 0.991 18 E CB 0.142 29.848 29.700 0.009 0.000 1.076 18 E HN 0.187 nan 8.360 nan 0.000 0.438 19 P HA -0.139 nan 4.420 nan 0.000 0.258 19 P C 0.495 177.690 177.300 -0.175 0.000 1.249 19 P CA 0.854 63.732 63.100 -0.370 0.000 0.751 19 P CB 0.003 31.079 31.700 -1.039 0.000 0.994 20 G N -1.855 106.984 108.800 0.066 0.000 3.104 20 G HA2 -0.022 3.930 3.960 -0.015 0.000 0.237 20 G HA3 -0.022 3.930 3.960 -0.015 0.000 0.237 20 G C 0.445 175.490 174.900 0.241 0.000 1.035 20 G CA -0.053 45.187 45.100 0.233 0.000 0.844 20 G HN 0.225 nan 8.290 nan 0.000 0.531 21 N N 1.489 120.289 118.700 0.165 0.000 2.483 21 N HA 0.205 4.936 4.740 -0.015 0.000 0.264 21 N C -0.110 175.416 175.510 0.027 0.000 1.197 21 N CA 0.401 53.493 53.050 0.070 0.000 0.927 21 N CB 0.533 39.046 38.487 0.044 0.000 1.065 21 N HN 0.144 nan 8.380 nan 0.000 0.461 22 K N 1.068 121.417 120.400 -0.085 0.000 2.221 22 K HA 0.715 5.026 4.320 -0.015 0.000 0.243 22 K C -1.141 175.386 176.600 -0.121 0.000 0.968 22 K CA -0.994 55.174 56.287 -0.198 0.000 0.846 22 K CB 1.967 34.336 32.500 -0.217 0.000 1.141 22 K HN 0.154 nan 8.250 nan 0.000 0.434 23 V N 1.721 121.556 119.914 -0.131 0.000 2.752 23 V HA 0.146 4.257 4.120 -0.015 0.000 0.302 23 V C -1.254 174.800 176.094 -0.067 0.000 1.133 23 V CA -1.046 61.205 62.300 -0.081 0.000 0.919 23 V CB 1.954 33.738 31.823 -0.066 0.000 1.026 23 V HN 0.762 nan 8.190 nan 0.000 0.429 24 N N 4.674 123.350 118.700 -0.041 0.000 2.414 24 N HA 0.294 5.026 4.740 -0.015 0.000 0.256 24 N C 0.999 176.530 175.510 0.034 0.000 1.029 24 N CA -0.225 52.819 53.050 -0.010 0.000 0.948 24 N CB 1.611 40.093 38.487 -0.008 0.000 1.102 24 N HN 0.730 nan 8.380 nan 0.000 0.496 25 L N 2.961 124.230 121.223 0.076 0.000 2.129 25 L HA -0.245 4.086 4.340 -0.015 0.000 0.212 25 L C 2.127 179.142 176.870 0.242 0.000 1.087 25 L CA 1.640 56.585 54.840 0.174 0.000 0.757 25 L CB -0.271 41.896 42.059 0.180 0.000 0.896 25 L HN 0.645 nan 8.230 nan 0.000 0.434 26 A N -0.426 122.482 122.820 0.148 0.000 1.929 26 A HA -0.177 4.134 4.320 -0.015 0.000 0.216 26 A C 2.096 179.753 177.584 0.121 0.000 1.176 26 A CA 1.292 53.411 52.037 0.137 0.000 0.628 26 A CB -0.280 18.768 19.000 0.079 0.000 0.816 26 A HN 0.468 nan 8.150 nan 0.000 0.444 27 E N -0.579 119.663 120.200 0.070 0.000 2.106 27 E HA -0.149 4.192 4.350 -0.015 0.000 0.192 27 E C 1.881 178.484 176.600 0.004 0.000 0.984 27 E CA 0.953 57.371 56.400 0.030 0.000 0.806 27 E CB -0.269 29.431 29.700 0.001 0.000 0.750 27 E HN 0.450 nan 8.360 nan 0.000 0.458 28 L N 0.200 121.413 121.223 -0.017 0.000 2.043 28 L HA -0.179 4.152 4.340 -0.015 0.000 0.212 28 L C 1.668 178.345 176.870 -0.322 0.000 1.075 28 L CA 1.762 56.486 54.840 -0.193 0.000 0.752 28 L CB -0.268 41.639 42.059 -0.255 0.000 0.891 28 L HN 0.030 nan 8.230 nan 0.000 0.432 29 F N -0.744 119.201 119.950 -0.008 0.000 2.765 29 F HA 0.177 4.694 4.527 -0.017 0.000 0.302 29 F C 1.232 177.035 175.800 0.005 0.000 1.111 29 F CA -0.150 57.850 58.000 0.000 0.000 1.359 29 F CB -0.305 38.701 39.000 0.009 0.000 1.097 29 F HN -0.101 nan 8.300 nan 0.000 0.577 30 K N 0.585 121.055 120.400 0.117 0.000 2.451 30 K HA 0.243 4.554 4.320 -0.015 0.000 0.280 30 K C 1.199 177.826 176.600 0.045 0.000 1.020 30 K CA 0.930 57.262 56.287 0.075 0.000 1.008 30 K CB 0.183 32.710 32.500 0.045 0.000 0.917 30 K HN 0.407 nan 8.250 nan 0.000 0.478 31 G N 3.159 111.988 108.800 0.048 0.000 2.148 31 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.254 31 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.254 31 G C -0.393 174.526 174.900 0.031 0.000 0.981 31 G CA 0.730 45.849 45.100 0.032 0.000 0.670 31 G HN 0.608 nan 8.290 nan 0.000 0.528 32 K N -0.968 119.462 120.400 0.050 0.000 2.495 32 K HA 0.582 4.893 4.320 -0.015 0.000 0.268 32 K C -0.519 176.134 176.600 0.090 0.000 1.008 32 K CA -1.030 55.286 56.287 0.049 0.000 0.882 32 K CB 1.887 34.398 32.500 0.020 0.000 1.443 32 K HN 0.056 nan 8.250 nan 0.000 0.447 33 K N 0.766 121.215 120.400 0.081 0.000 2.211 33 K HA 0.486 4.797 4.320 -0.015 0.000 0.275 33 K C -0.716 175.971 176.600 0.145 0.000 1.024 33 K CA -0.364 55.988 56.287 0.108 0.000 0.887 33 K CB 1.145 33.691 32.500 0.076 0.000 1.084 33 K HN 0.779 nan 8.250 nan 0.000 0.463 34 G N 1.360 110.306 108.800 0.243 0.000 2.725 34 G HA2 0.564 4.515 3.960 -0.015 0.000 0.288 34 G HA3 0.564 4.515 3.960 -0.015 0.000 0.288 34 G C -1.657 173.439 174.900 0.327 0.000 1.399 34 G CA -0.538 44.769 45.100 0.344 0.000 0.859 34 G HN 0.421 nan 8.290 nan 0.000 0.479 35 V N 0.394 120.512 119.914 0.340 0.000 2.588 35 V HA 0.615 4.726 4.120 -0.015 0.000 0.304 35 V C -1.035 175.192 176.094 0.222 0.000 1.042 35 V CA -0.698 61.731 62.300 0.214 0.000 0.877 35 V CB 1.591 33.514 31.823 0.167 0.000 0.996 35 V HN 0.703 nan 8.190 nan 0.000 0.425 36 L N 6.901 128.172 121.223 0.080 0.000 2.356 36 L HA 0.828 5.159 4.340 -0.015 0.000 0.277 36 L C -0.963 175.859 176.870 -0.080 0.000 0.996 36 L CA -0.247 54.585 54.840 -0.014 0.000 0.822 36 L CB 1.405 43.377 42.059 -0.145 0.000 1.256 36 L HN 0.586 nan 8.230 nan 0.000 0.413 37 F N 2.219 121.869 119.950 -0.501 0.000 2.563 37 F HA 0.983 5.504 4.527 -0.010 0.000 0.316 37 F C 0.019 175.299 175.800 -0.867 0.000 1.076 37 F CA -0.934 56.602 58.000 -0.774 0.000 0.921 37 F CB 1.545 40.068 39.000 -0.795 0.000 1.209 37 F HN 0.633 nan 8.300 nan 0.000 0.462 38 G N 1.132 109.227 108.800 -1.174 0.000 2.452 38 G HA2 0.651 4.602 3.960 -0.015 0.000 0.324 38 G HA3 0.651 4.602 3.960 -0.015 0.000 0.324 38 G C -1.511 173.290 174.900 -0.166 0.000 1.214 38 G CA -0.894 43.809 45.100 -0.661 0.000 0.947 38 G HN 1.305 nan 8.290 nan 0.000 0.478 39 V N 0.141 120.027 119.914 -0.047 0.000 2.823 39 V HA 0.656 4.767 4.120 -0.015 0.000 0.312 39 V C -2.177 173.908 176.094 -0.015 0.000 1.072 39 V CA -2.317 60.038 62.300 0.091 0.000 0.937 39 V CB 2.322 34.248 31.823 0.171 0.000 1.013 39 V HN 0.427 nan 8.190 nan 0.000 0.430 40 P HA 0.173 nan 4.420 nan 0.000 0.218 40 P C 0.628 177.684 177.300 -0.408 0.000 1.149 40 P CA 1.750 64.738 63.100 -0.186 0.000 0.817 40 P CB 0.092 31.729 31.700 -0.106 0.000 0.785 41 G N -1.910 106.692 108.800 -0.330 0.000 2.716 41 G HA2 0.513 4.464 3.960 -0.015 0.000 0.299 41 G HA3 0.513 4.464 3.960 -0.015 0.000 0.299 41 G C -1.255 173.284 174.900 -0.602 0.000 1.450 41 G CA -0.143 44.698 45.100 -0.430 0.000 0.968 41 G HN 0.147 nan 8.290 nan 0.000 0.566 42 A N 0.975 123.305 122.820 -0.818 0.000 2.520 42 A HA 0.552 4.863 4.320 -0.015 0.000 0.235 42 A C 0.877 177.894 177.584 -0.944 0.000 1.065 42 A CA 0.877 51.913 52.037 -1.667 0.000 0.764 42 A CB -0.520 17.873 19.000 -1.012 0.000 1.002 42 A HN 1.754 nan 8.150 nan 0.000 0.502 43 F N -0.843 118.345 119.950 -1.270 0.000 2.973 43 F HA -0.256 4.263 4.527 -0.013 0.000 0.299 43 F C 1.390 177.159 175.800 -0.052 0.000 0.737 43 F CA 1.354 59.194 58.000 -0.266 0.000 1.151 43 F CB -2.558 36.370 39.000 -0.119 0.000 1.440 43 F HN 0.882 nan 8.300 nan 0.000 0.367 44 T N -2.797 111.775 114.554 0.030 0.000 2.899 44 T HA 0.459 4.800 4.350 -0.015 0.000 0.284 44 T C -1.329 173.476 174.700 0.176 0.000 1.004 44 T CA -1.393 60.788 62.100 0.135 0.000 1.043 44 T CB 2.079 71.035 68.868 0.147 0.000 1.013 44 T HN -0.230 nan 8.240 nan 0.000 0.518 45 P HA 0.032 nan 4.420 nan 0.000 0.214 45 P C 1.879 179.269 177.300 0.151 0.000 1.162 45 P CA 1.295 64.490 63.100 0.157 0.000 0.879 45 P CB -0.442 31.330 31.700 0.119 0.000 0.786 46 G N -0.808 108.073 108.800 0.135 0.000 2.418 46 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.217 46 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.217 46 G C 1.580 176.584 174.900 0.172 0.000 1.158 46 G CA 0.974 46.148 45.100 0.122 0.000 0.771 46 G HN 0.238 nan 8.290 nan 0.000 0.545 47 C N 0.727 120.162 119.300 0.225 0.000 2.425 47 C HA 0.010 4.461 4.460 -0.015 0.000 0.277 47 C C 3.374 178.602 174.990 0.396 0.000 1.280 47 C CA 1.341 60.574 59.018 0.359 0.000 1.744 47 C CB -0.768 27.151 27.740 0.298 0.000 1.989 47 C HN 0.394 nan 8.230 nan 0.000 0.491 48 S N 0.098 115.999 115.700 0.335 0.000 2.421 48 S HA -0.040 4.421 4.470 -0.015 0.000 0.224 48 S C 1.825 176.415 174.600 -0.017 0.000 1.035 48 S CA 0.793 59.104 58.200 0.186 0.000 0.953 48 S CB -0.097 63.375 63.200 0.453 0.000 0.810 48 S HN 0.651 nan 8.310 nan 0.000 0.497 49 K N 0.419 120.881 120.400 0.102 0.000 2.211 49 K HA 0.135 4.446 4.320 -0.015 0.000 0.201 49 K C 1.457 178.080 176.600 0.038 0.000 1.052 49 K CA 1.152 57.488 56.287 0.082 0.000 0.973 49 K CB 0.099 32.657 32.500 0.098 0.000 0.766 49 K HN 0.209 nan 8.250 nan 0.000 0.466 50 T N -1.410 113.174 114.554 0.050 0.000 3.221 50 T HA 0.017 4.358 4.350 -0.015 0.000 0.250 50 T C 1.429 176.170 174.700 0.069 0.000 0.988 50 T CA -0.025 62.096 62.100 0.035 0.000 1.163 50 T CB -0.198 68.689 68.868 0.032 0.000 1.098 50 T HN 0.245 nan 8.240 nan 0.000 0.422 51 H N 0.661 119.734 119.070 0.006 0.000 2.256 51 H HA -0.041 4.505 4.556 -0.017 0.000 0.299 51 H C 2.333 177.676 175.328 0.025 0.000 1.071 51 H CA 1.426 57.489 56.048 0.026 0.000 1.280 51 H CB -0.078 29.764 29.762 0.133 0.000 1.370 51 H HN 0.056 nan 8.280 nan 0.000 0.490 52 L N 1.247 122.518 121.223 0.081 0.000 1.994 52 L HA -0.064 4.267 4.340 -0.015 0.000 0.208 52 L C -1.031 175.774 176.870 -0.108 0.000 1.071 52 L CA 1.625 56.434 54.840 -0.052 0.000 0.745 52 L CB -1.177 40.618 42.059 -0.439 0.000 0.892 52 L HN 0.205 nan 8.230 nan 0.000 0.431 53 P HA -0.088 nan 4.420 nan 0.000 0.218 53 P C 1.664 178.906 177.300 -0.097 0.000 1.148 53 P CA 1.697 64.731 63.100 -0.110 0.000 0.822 53 P CB -0.433 31.219 31.700 -0.081 0.000 0.784 54 G N -0.922 107.797 108.800 -0.136 0.000 2.476 54 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.218 54 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.218 54 G C 1.202 175.894 174.900 -0.347 0.000 1.164 54 G CA 0.586 45.533 45.100 -0.255 0.000 0.768 54 G HN 0.173 nan 8.290 nan 0.000 0.560 55 F N 0.340 120.143 119.950 -0.246 0.000 2.234 55 F HA 0.015 4.537 4.527 -0.007 0.000 0.299 55 F C 2.809 178.544 175.800 -0.108 0.000 1.087 55 F CA 0.519 58.383 58.000 -0.227 0.000 1.340 55 F CB -0.295 38.476 39.000 -0.382 0.000 1.031 55 F HN -0.024 nan 8.300 nan 0.000 0.500 56 V N -0.153 119.794 119.914 0.055 0.000 2.307 56 V HA -0.263 3.848 4.120 -0.015 0.000 0.245 56 V C 2.080 178.166 176.094 -0.013 0.000 1.045 56 V CA 1.974 64.284 62.300 0.018 0.000 1.024 56 V CB -0.617 31.198 31.823 -0.014 0.000 0.651 56 V HN 0.266 nan 8.190 nan 0.000 0.449 57 E N -0.299 119.874 120.200 -0.046 0.000 2.153 57 E HA -0.200 4.141 4.350 -0.015 0.000 0.194 57 E C 1.919 178.483 176.600 -0.059 0.000 0.988 57 E CA 0.859 57.227 56.400 -0.053 0.000 0.811 57 E CB -0.057 29.603 29.700 -0.067 0.000 0.746 57 E HN 0.520 nan 8.360 nan 0.000 0.466 58 Q N -0.605 119.146 119.800 -0.083 0.000 2.222 58 Q HA 0.197 4.529 4.340 -0.015 0.000 0.206 58 Q C 1.522 177.508 176.000 -0.023 0.000 0.877 58 Q CA 0.161 55.916 55.803 -0.079 0.000 0.958 58 Q CB 0.860 29.503 28.738 -0.158 0.000 1.075 58 Q HN 0.211 nan 8.270 nan 0.000 0.483 59 A N 1.346 124.167 122.820 0.002 0.000 1.892 59 A HA -0.227 4.085 4.320 -0.015 0.000 0.218 59 A C 1.954 179.547 177.584 0.016 0.000 1.188 59 A CA 1.404 53.456 52.037 0.027 0.000 0.631 59 A CB -0.117 18.895 19.000 0.019 0.000 0.822 59 A HN 0.249 nan 8.150 nan 0.000 0.447 60 E N -0.326 119.875 120.200 0.002 0.000 2.072 60 E HA -0.105 4.236 4.350 -0.015 0.000 0.191 60 E C 2.369 178.969 176.600 0.001 0.000 0.985 60 E CA 1.114 57.515 56.400 0.001 0.000 0.801 60 E CB -0.543 29.154 29.700 -0.005 0.000 0.750 60 E HN 0.600 nan 8.360 nan 0.000 0.452 61 A N 1.341 124.157 122.820 -0.007 0.000 1.933 61 A HA -0.142 4.170 4.320 -0.015 0.000 0.218 61 A C 2.352 179.940 177.584 0.007 0.000 1.175 61 A CA 1.038 53.070 52.037 -0.008 0.000 0.628 61 A CB -0.642 18.342 19.000 -0.026 0.000 0.814 61 A HN 0.141 nan 8.150 nan 0.000 0.444 62 L N -0.971 120.264 121.223 0.020 0.000 2.027 62 L HA -0.165 4.166 4.340 -0.015 0.000 0.206 62 L C 2.556 179.451 176.870 0.041 0.000 1.074 62 L CA 1.649 56.518 54.840 0.047 0.000 0.745 62 L CB -0.382 41.729 42.059 0.086 0.000 0.898 62 L HN 0.302 nan 8.230 nan 0.000 0.433 63 K N 0.067 120.485 120.400 0.031 0.000 2.103 63 K HA -0.157 4.154 4.320 -0.015 0.000 0.207 63 K C 2.098 178.708 176.600 0.018 0.000 1.048 63 K CA 1.348 57.648 56.287 0.022 0.000 0.930 63 K CB -0.266 32.242 32.500 0.014 0.000 0.716 63 K HN 0.296 nan 8.250 nan 0.000 0.444 64 A N 1.086 123.914 122.820 0.014 0.000 2.121 64 A HA -0.107 4.204 4.320 -0.015 0.000 0.218 64 A C 1.433 179.026 177.584 0.014 0.000 1.154 64 A CA 1.231 53.274 52.037 0.010 0.000 0.679 64 A CB 0.004 19.007 19.000 0.005 0.000 0.795 64 A HN 0.041 nan 8.150 nan 0.000 0.458 65 K N -1.176 119.236 120.400 0.021 0.000 2.387 65 K HA 0.202 4.513 4.320 -0.015 0.000 0.198 65 K C 1.031 177.648 176.600 0.030 0.000 1.022 65 K CA 0.649 56.952 56.287 0.025 0.000 1.128 65 K CB 0.045 32.565 32.500 0.033 0.000 0.853 65 K HN 0.708 nan 8.250 nan 0.000 0.523 66 G N 1.043 109.860 108.800 0.027 0.000 2.157 66 G HA2 -0.236 3.716 3.960 -0.015 0.000 0.248 66 G HA3 -0.236 3.716 3.960 -0.015 0.000 0.248 66 G C 0.146 175.067 174.900 0.036 0.000 0.979 66 G CA 0.092 45.208 45.100 0.028 0.000 0.650 66 G HN 0.119 nan 8.290 nan 0.000 0.529 67 V N 0.765 120.706 119.914 0.045 0.000 2.508 67 V HA 0.274 4.385 4.120 -0.015 0.000 0.281 67 V C 1.305 177.421 176.094 0.037 0.000 1.041 67 V CA 0.895 63.229 62.300 0.058 0.000 1.016 67 V CB 1.510 33.382 31.823 0.080 0.000 0.984 67 V HN 0.494 nan 8.190 nan 0.000 0.478 68 Q N 2.814 122.629 119.800 0.024 0.000 2.317 68 Q HA 0.233 4.564 4.340 -0.015 0.000 0.220 68 Q C -0.117 175.857 176.000 -0.044 0.000 0.873 68 Q CA 0.165 55.963 55.803 -0.008 0.000 0.936 68 Q CB 1.498 30.225 28.738 -0.017 0.000 1.105 68 Q HN 0.795 nan 8.270 nan 0.000 0.520 69 V N -2.544 117.341 119.914 -0.049 0.000 2.733 69 V HA 0.657 4.768 4.120 -0.015 0.000 0.306 69 V C -0.720 175.352 176.094 -0.036 0.000 1.084 69 V CA -0.951 61.274 62.300 -0.126 0.000 0.905 69 V CB 1.992 33.587 31.823 -0.380 0.000 1.010 69 V HN -0.271 nan 8.190 nan 0.000 0.424 70 V N 3.822 123.720 119.914 -0.027 0.000 2.483 70 V HA 0.936 5.047 4.120 -0.015 0.000 0.297 70 V C 0.332 176.402 176.094 -0.039 0.000 1.027 70 V CA 0.181 62.503 62.300 0.036 0.000 0.855 70 V CB 1.511 33.390 31.823 0.093 0.000 0.995 70 V HN 1.464 nan 8.190 nan 0.000 0.424 71 A N 3.502 126.280 122.820 -0.070 0.000 2.393 71 A HA 0.747 5.058 4.320 -0.015 0.000 0.306 71 A C -0.773 176.459 177.584 -0.586 0.000 1.050 71 A CA -0.483 51.426 52.037 -0.213 0.000 0.724 71 A CB 1.710 20.654 19.000 -0.094 0.000 1.248 71 A HN 0.954 nan 8.150 nan 0.000 0.424 72 C N 3.865 122.702 119.300 -0.772 0.000 2.303 72 C HA 0.752 5.204 4.460 -0.015 0.000 0.326 72 C C -0.492 174.141 174.990 -0.597 0.000 1.285 72 C CA -0.532 57.747 59.018 -1.232 0.000 1.675 72 C CB -0.858 26.198 27.740 -1.140 0.000 2.289 72 C HN 0.830 nan 8.230 nan 0.000 0.512 73 L N 6.089 126.990 121.223 -0.538 0.000 2.329 73 L HA 0.706 5.038 4.340 -0.015 0.000 0.279 73 L C 0.042 176.795 176.870 -0.195 0.000 1.014 73 L CA 0.215 54.876 54.840 -0.298 0.000 0.814 73 L CB 2.026 43.899 42.059 -0.310 0.000 1.257 73 L HN 0.968 nan 8.230 nan 0.000 0.424 74 S N 2.189 117.824 115.700 -0.109 0.000 2.564 74 S HA 0.478 4.940 4.470 -0.015 0.000 0.274 74 S C -0.798 173.768 174.600 -0.057 0.000 1.124 74 S CA -0.809 57.336 58.200 -0.091 0.000 0.869 74 S CB 1.918 65.034 63.200 -0.140 0.000 1.105 74 S HN 0.182 nan 8.310 nan 0.000 0.472 75 V N 2.874 122.747 119.914 -0.068 0.000 2.276 75 V HA 0.402 4.513 4.120 -0.015 0.000 0.249 75 V C -0.229 175.823 176.094 -0.071 0.000 1.160 75 V CA 0.022 62.297 62.300 -0.042 0.000 1.042 75 V CB -1.459 30.341 31.823 -0.037 0.000 1.224 75 V HN 0.873 nan 8.190 nan 0.000 0.496 76 N N 1.621 120.295 118.700 -0.042 0.000 2.708 76 N HA 0.420 5.151 4.740 -0.015 0.000 0.257 76 N C -1.221 174.278 175.510 -0.020 0.000 1.373 76 N CA -0.975 52.054 53.050 -0.035 0.000 0.843 76 N CB 1.908 40.362 38.487 -0.056 0.000 1.503 76 N HN 0.642 nan 8.380 nan 0.000 0.504 77 D N -0.401 119.989 120.400 -0.015 0.000 2.377 77 D HA 0.406 5.037 4.640 -0.015 0.000 0.245 77 D C 0.554 176.783 176.300 -0.119 0.000 1.196 77 D CA -0.695 53.255 54.000 -0.084 0.000 0.962 77 D CB 0.773 41.573 40.800 -0.001 0.000 1.127 77 D HN 0.507 nan 8.370 nan 0.000 0.471 78 A N 0.025 122.636 122.820 -0.349 0.000 2.066 78 A HA 0.002 4.314 4.320 -0.015 0.000 0.218 78 A C 1.660 179.119 177.584 -0.209 0.000 1.157 78 A CA 0.462 52.311 52.037 -0.314 0.000 0.670 78 A CB -0.890 17.804 19.000 -0.509 0.000 0.804 78 A HN 0.563 nan 8.150 nan 0.000 0.453 79 F N -0.257 119.656 119.950 -0.062 0.000 2.084 79 F HA -0.130 4.388 4.527 -0.015 0.000 0.296 79 F C 2.452 178.293 175.800 0.069 0.000 1.111 79 F CA 1.483 59.481 58.000 -0.003 0.000 1.224 79 F CB -0.943 38.045 39.000 -0.021 0.000 0.991 79 F HN 0.018 nan 8.300 nan 0.000 0.471 80 V N 0.255 120.340 119.914 0.285 0.000 2.287 80 V HA -0.325 3.786 4.120 -0.015 0.000 0.248 80 V C 2.582 178.869 176.094 0.321 0.000 1.053 80 V CA 2.515 64.994 62.300 0.299 0.000 1.027 80 V CB -1.374 30.576 31.823 0.212 0.000 0.646 80 V HN 0.583 nan 8.190 nan 0.000 0.447 81 T N -1.587 113.079 114.554 0.186 0.000 2.821 81 T HA -0.083 4.258 4.350 -0.015 0.000 0.267 81 T C 1.965 176.791 174.700 0.210 0.000 1.046 81 T CA 1.465 63.688 62.100 0.206 0.000 1.139 81 T CB -0.826 68.111 68.868 0.114 0.000 0.871 81 T HN 0.477 nan 8.240 nan 0.000 0.454 82 G N 1.395 110.285 108.800 0.149 0.000 2.421 82 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.216 82 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.216 82 G C 1.696 176.692 174.900 0.161 0.000 1.171 82 G CA 0.556 45.727 45.100 0.117 0.000 0.775 82 G HN 0.450 nan 8.290 nan 0.000 0.543 83 E N -0.313 120.035 120.200 0.247 0.000 2.106 83 E HA -0.116 4.225 4.350 -0.015 0.000 0.192 83 E C 2.034 178.840 176.600 0.344 0.000 0.984 83 E CA 0.623 57.202 56.400 0.298 0.000 0.806 83 E CB -0.287 29.630 29.700 0.362 0.000 0.750 83 E HN 0.618 nan 8.360 nan 0.000 0.458 84 W N 1.778 123.113 121.300 0.059 0.000 2.355 84 W HA -0.090 4.563 4.660 -0.011 0.000 0.309 84 W C 2.328 178.785 176.519 -0.103 0.000 1.206 84 W CA 2.162 59.292 57.345 -0.358 0.000 1.284 84 W CB -0.854 28.247 29.460 -0.598 0.000 1.145 84 W HN 0.068 nan 8.180 nan 0.000 0.502 85 G N 0.106 108.887 108.800 -0.032 0.000 2.418 85 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.217 85 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.217 85 G C 1.675 176.515 174.900 -0.099 0.000 1.158 85 G CA 1.005 46.013 45.100 -0.153 0.000 0.771 85 G HN 0.269 nan 8.290 nan 0.000 0.545 86 R N 0.399 120.885 120.500 -0.023 0.000 2.096 86 R HA 0.020 4.351 4.340 -0.015 0.000 0.235 86 R C 2.966 179.227 176.300 -0.065 0.000 1.127 86 R CA 1.037 57.126 56.100 -0.019 0.000 0.968 86 R CB -0.331 29.986 30.300 0.028 0.000 0.861 86 R HN 0.349 nan 8.270 nan 0.000 0.440 87 A N 0.390 123.156 122.820 -0.090 0.000 2.070 87 A HA -0.144 4.167 4.320 -0.015 0.000 0.220 87 A C 1.052 178.325 177.584 -0.519 0.000 1.159 87 A CA 1.194 53.094 52.037 -0.229 0.000 0.656 87 A CB -0.256 18.641 19.000 -0.172 0.000 0.800 87 A HN 0.336 nan 8.150 nan 0.000 0.453 88 H N -1.044 117.909 119.070 -0.194 0.000 2.528 88 H HA 0.194 4.741 4.556 -0.016 0.000 0.282 88 H C -0.374 174.865 175.328 -0.149 0.000 1.097 88 H CA 0.117 56.038 56.048 -0.211 0.000 1.121 88 H CB 0.095 29.626 29.762 -0.385 0.000 1.590 88 H HN 0.520 nan 8.280 nan 0.000 0.553 89 K N 0.358 120.721 120.400 -0.062 0.000 3.148 89 K HA -0.193 4.118 4.320 -0.015 0.000 0.267 89 K C 0.914 177.492 176.600 -0.037 0.000 0.996 89 K CA 0.396 56.659 56.287 -0.041 0.000 0.737 89 K CB -1.238 31.245 32.500 -0.029 0.000 1.308 89 K HN 0.378 nan 8.250 nan 0.000 0.470 90 A N 0.414 123.202 122.820 -0.054 0.000 2.169 90 A HA -0.014 4.297 4.320 -0.015 0.000 0.212 90 A C 0.343 177.903 177.584 -0.040 0.000 1.153 90 A CA 0.327 52.330 52.037 -0.056 0.000 0.756 90 A CB 0.026 18.967 19.000 -0.099 0.000 0.813 90 A HN 0.466 nan 8.150 nan 0.000 0.471 91 E N -0.404 119.776 120.200 -0.033 0.000 2.585 91 E HA 0.333 4.674 4.350 -0.015 0.000 0.252 91 E C 1.210 177.797 176.600 -0.022 0.000 0.981 91 E CA 1.067 57.452 56.400 -0.026 0.000 0.943 91 E CB -0.245 29.444 29.700 -0.019 0.000 0.923 91 E HN 0.619 nan 8.360 nan 0.000 0.486 92 G N 2.798 111.584 108.800 -0.024 0.000 2.189 92 G HA2 -0.415 3.536 3.960 -0.015 0.000 0.267 92 G HA3 -0.415 3.536 3.960 -0.015 0.000 0.267 92 G C 0.835 175.725 174.900 -0.017 0.000 0.975 92 G CA 0.915 46.002 45.100 -0.022 0.000 0.644 92 G HN 0.523 nan 8.290 nan 0.000 0.537 93 K N -1.630 118.761 120.400 -0.015 0.000 2.424 93 K HA 0.471 4.782 4.320 -0.015 0.000 0.200 93 K C 0.221 176.829 176.600 0.013 0.000 1.279 93 K CA 0.765 57.053 56.287 0.001 0.000 0.918 93 K CB 1.345 33.848 32.500 0.004 0.000 1.287 93 K HN 0.223 nan 8.250 nan 0.000 0.502 94 V N 3.261 123.172 119.914 -0.006 0.000 2.623 94 V HA 0.328 4.439 4.120 -0.015 0.000 0.304 94 V C -0.935 175.118 176.094 -0.068 0.000 1.054 94 V CA -1.100 61.193 62.300 -0.012 0.000 0.882 94 V CB 1.796 33.636 31.823 0.029 0.000 1.002 94 V HN 0.170 nan 8.190 nan 0.000 0.424 95 R N 4.366 124.807 120.500 -0.097 0.000 2.340 95 R HA 0.437 4.769 4.340 -0.015 0.000 0.300 95 R C -0.966 175.248 176.300 -0.143 0.000 1.069 95 R CA -0.604 55.430 56.100 -0.110 0.000 0.984 95 R CB 0.942 31.168 30.300 -0.124 0.000 1.003 95 R HN 0.386 nan 8.270 nan 0.000 0.459 96 L N 5.495 126.656 121.223 -0.104 0.000 2.257 96 L HA 0.395 4.726 4.340 -0.015 0.000 0.290 96 L C -0.007 176.827 176.870 -0.060 0.000 1.044 96 L CA -0.232 54.555 54.840 -0.088 0.000 0.810 96 L CB 0.689 42.734 42.059 -0.022 0.000 1.193 96 L HN 0.417 nan 8.230 nan 0.000 0.425 97 L N 3.502 124.672 121.223 -0.088 0.000 2.313 97 L HA 0.644 4.975 4.340 -0.015 0.000 0.283 97 L C 0.268 177.127 176.870 -0.018 0.000 1.013 97 L CA -0.570 54.240 54.840 -0.050 0.000 0.816 97 L CB 1.870 43.876 42.059 -0.087 0.000 1.236 97 L HN 0.608 nan 8.230 nan 0.000 0.419 98 A N 1.591 124.443 122.820 0.053 0.000 2.292 98 A HA 0.505 4.816 4.320 -0.015 0.000 0.319 98 A C -0.671 177.003 177.584 0.150 0.000 1.206 98 A CA -0.318 51.764 52.037 0.074 0.000 0.835 98 A CB 0.769 19.797 19.000 0.046 0.000 1.164 98 A HN 0.693 nan 8.150 nan 0.000 0.505 99 D N 3.481 123.941 120.400 0.100 0.000 2.502 99 D HA 0.298 4.930 4.640 -0.015 0.000 0.301 99 D C -1.716 174.648 176.300 0.107 0.000 1.202 99 D CA -1.664 52.410 54.000 0.123 0.000 0.878 99 D CB 1.060 41.915 40.800 0.091 0.000 1.062 99 D HN 0.209 nan 8.370 nan 0.000 0.499 100 P HA -0.120 nan 4.420 nan 0.000 0.220 100 P C 1.103 178.447 177.300 0.074 0.000 1.148 100 P CA 1.132 64.278 63.100 0.075 0.000 0.803 100 P CB -0.037 31.698 31.700 0.058 0.000 0.782 101 T N -5.255 109.356 114.554 0.094 0.000 3.107 101 T HA 0.342 4.683 4.350 -0.015 0.000 0.249 101 T C 1.395 176.133 174.700 0.064 0.000 1.096 101 T CA 0.392 62.535 62.100 0.073 0.000 1.012 101 T CB -1.152 67.760 68.868 0.075 0.000 0.977 101 T HN 0.231 nan 8.240 nan 0.000 0.527 102 G N 0.960 109.804 108.800 0.073 0.000 2.249 102 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.273 102 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.273 102 G C 1.046 175.995 174.900 0.081 0.000 1.036 102 G CA 0.140 45.287 45.100 0.079 0.000 0.824 102 G HN 1.024 nan 8.290 nan 0.000 0.504 103 A N -0.521 122.352 122.820 0.088 0.000 1.902 103 A HA 0.183 4.495 4.320 -0.015 0.000 0.217 103 A C 1.954 179.580 177.584 0.069 0.000 1.181 103 A CA 2.087 54.163 52.037 0.065 0.000 0.623 103 A CB -0.368 18.669 19.000 0.062 0.000 0.818 103 A HN 1.255 nan 8.150 nan 0.000 0.443 104 F N 1.038 120.988 119.950 0.000 0.000 2.102 104 F HA -0.007 4.511 4.527 -0.014 0.000 0.298 104 F C 2.333 178.117 175.800 -0.027 0.000 1.105 104 F CA 1.700 59.694 58.000 -0.010 0.000 1.239 104 F CB -0.681 38.326 39.000 0.013 0.000 0.991 104 F HN 0.206 nan 8.300 nan 0.000 0.474 105 G N 0.138 109.008 108.800 0.117 0.000 2.442 105 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.219 105 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.219 105 G C 1.717 176.558 174.900 -0.098 0.000 1.141 105 G CA 0.919 46.025 45.100 0.009 0.000 0.763 105 G HN 0.349 nan 8.290 nan 0.000 0.554 106 K N 0.289 120.652 120.400 -0.062 0.000 2.057 106 K HA -0.040 4.271 4.320 -0.015 0.000 0.207 106 K C 2.404 178.931 176.600 -0.121 0.000 1.049 106 K CA 1.222 57.469 56.287 -0.068 0.000 0.931 106 K CB -0.053 32.428 32.500 -0.032 0.000 0.714 106 K HN 0.289 nan 8.250 nan 0.000 0.440 107 E N -0.126 119.967 120.200 -0.179 0.000 2.274 107 E HA -0.097 4.244 4.350 -0.015 0.000 0.194 107 E C 1.578 178.015 176.600 -0.272 0.000 0.996 107 E CA 1.483 57.759 56.400 -0.207 0.000 0.840 107 E CB 0.150 29.717 29.700 -0.223 0.000 0.772 107 E HN 0.454 nan 8.360 nan 0.000 0.491 108 T N -2.514 111.815 114.554 -0.376 0.000 3.044 108 T HA 0.099 4.440 4.350 -0.015 0.000 0.260 108 T C 0.360 174.906 174.700 -0.258 0.000 1.019 108 T CA 0.182 62.048 62.100 -0.389 0.000 0.921 108 T CB 0.248 68.707 68.868 -0.683 0.000 1.053 108 T HN -0.117 nan 8.240 nan 0.000 0.533 109 D N 0.311 120.599 120.400 -0.186 0.000 2.800 109 D HA -0.133 4.498 4.640 -0.015 0.000 0.232 109 D C 0.259 176.495 176.300 -0.106 0.000 1.137 109 D CA 0.408 54.337 54.000 -0.118 0.000 0.718 109 D CB -1.725 39.019 40.800 -0.094 0.000 1.084 109 D HN 0.571 nan 8.370 nan 0.000 0.432 110 L N -0.415 120.736 121.223 -0.121 0.000 2.769 110 L HA 0.278 4.609 4.340 -0.015 0.000 0.240 110 L C 0.914 177.804 176.870 0.033 0.000 1.163 110 L CA -0.315 54.485 54.840 -0.067 0.000 0.962 110 L CB 0.151 42.115 42.059 -0.159 0.000 1.258 110 L HN 0.078 nan 8.230 nan 0.000 0.513 111 L N 0.471 121.706 121.223 0.020 0.000 2.395 111 L HA 0.254 4.585 4.340 -0.015 0.000 0.269 111 L C 0.270 177.169 176.870 0.047 0.000 1.133 111 L CA -0.451 54.417 54.840 0.047 0.000 0.812 111 L CB 1.120 43.199 42.059 0.033 0.000 1.125 111 L HN 0.034 nan 8.230 nan 0.000 0.452 112 L N 1.183 122.444 121.223 0.063 0.000 2.474 112 L HA 0.042 4.373 4.340 -0.015 0.000 0.259 112 L C 0.506 177.409 176.870 0.056 0.000 1.232 112 L CA -0.322 54.558 54.840 0.067 0.000 0.821 112 L CB 0.328 42.441 42.059 0.090 0.000 1.108 112 L HN 0.709 nan 8.230 nan 0.000 0.495 113 D N -0.533 119.899 120.400 0.054 0.000 2.376 113 D HA -0.055 4.576 4.640 -0.015 0.000 0.281 113 D C 0.433 176.765 176.300 0.054 0.000 1.215 113 D CA -0.131 53.896 54.000 0.044 0.000 1.062 113 D CB -0.031 40.789 40.800 0.034 0.000 1.124 113 D HN 0.606 nan 8.370 nan 0.000 0.550 114 D N -1.667 118.759 120.400 0.044 0.000 2.349 114 D HA -0.058 4.573 4.640 -0.015 0.000 0.224 114 D C 1.545 177.875 176.300 0.050 0.000 1.029 114 D CA 0.319 54.347 54.000 0.048 0.000 0.879 114 D CB -0.176 40.645 40.800 0.035 0.000 0.906 114 D HN 0.176 nan 8.370 nan 0.000 0.528 115 S N -0.187 115.543 115.700 0.051 0.000 2.400 115 S HA -0.042 4.419 4.470 -0.015 0.000 0.232 115 S C 1.557 176.181 174.600 0.039 0.000 1.025 115 S CA 0.711 58.935 58.200 0.040 0.000 0.993 115 S CB -0.196 63.027 63.200 0.040 0.000 0.808 115 S HN 0.413 nan 8.310 nan 0.000 0.478 116 L N 0.873 122.142 121.223 0.078 0.000 2.769 116 L HA 0.252 4.584 4.340 -0.015 0.000 0.240 116 L C 1.598 178.519 176.870 0.085 0.000 1.163 116 L CA -0.157 54.724 54.840 0.067 0.000 0.962 116 L CB 0.251 42.427 42.059 0.194 0.000 1.258 116 L HN 0.127 nan 8.230 nan 0.000 0.513 117 V N 0.154 120.121 119.914 0.088 0.000 2.407 117 V HA -0.277 3.834 4.120 -0.015 0.000 0.248 117 V C 2.640 178.759 176.094 0.042 0.000 1.055 117 V CA 2.237 64.592 62.300 0.092 0.000 1.049 117 V CB -0.413 31.451 31.823 0.068 0.000 0.662 117 V HN 0.698 nan 8.190 nan 0.000 0.455 118 S N 1.115 116.815 115.700 -0.001 0.000 2.419 118 S HA -0.174 4.287 4.470 -0.015 0.000 0.233 118 S C 1.881 176.441 174.600 -0.067 0.000 1.016 118 S CA 1.857 60.041 58.200 -0.026 0.000 0.974 118 S CB -0.648 62.533 63.200 -0.032 0.000 0.786 118 S HN 0.796 nan 8.310 nan 0.000 0.492 119 I N -4.574 115.907 120.570 -0.149 0.000 3.265 119 I HA 0.380 4.541 4.170 -0.015 0.000 0.282 119 I C 1.567 177.535 176.117 -0.247 0.000 1.207 119 I CA 0.277 61.416 61.300 -0.269 0.000 1.449 119 I CB -0.163 37.569 38.000 -0.447 0.000 1.121 119 I HN 0.050 nan 8.210 nan 0.000 0.442 120 F N 2.047 122.001 119.950 0.005 0.000 2.582 120 F HA 0.468 4.986 4.527 -0.015 0.000 0.290 120 F C 2.117 177.920 175.800 0.005 0.000 1.115 120 F CA 0.450 58.452 58.000 0.004 0.000 1.445 120 F CB 0.133 39.138 39.000 0.008 0.000 1.126 120 F HN 0.306 nan 8.300 nan 0.000 0.574 121 G N 0.498 109.405 108.800 0.179 0.000 2.217 121 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.246 121 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.246 121 G C 0.059 175.019 174.900 0.100 0.000 0.990 121 G CA 0.368 45.533 45.100 0.108 0.000 0.627 121 G HN 0.570 nan 8.290 nan 0.000 0.522 122 N N -1.654 117.126 118.700 0.132 0.000 3.308 122 N HA 0.519 5.250 4.740 -0.015 0.000 0.276 122 N C -0.817 174.757 175.510 0.108 0.000 1.533 122 N CA -1.084 52.022 53.050 0.093 0.000 0.878 122 N CB 0.315 38.839 38.487 0.063 0.000 1.566 122 N HN 0.222 nan 8.380 nan 0.000 0.546 123 R N 0.327 120.870 120.500 0.071 0.000 2.210 123 R HA 0.410 4.741 4.340 -0.015 0.000 0.338 123 R C -0.100 176.218 176.300 0.028 0.000 1.062 123 R CA -0.691 55.448 56.100 0.065 0.000 0.902 123 R CB 0.569 30.900 30.300 0.052 0.000 1.050 123 R HN 0.318 nan 8.270 nan 0.000 0.461 124 R N 2.073 122.570 120.500 -0.005 0.000 2.541 124 R HA 0.333 4.665 4.340 -0.015 0.000 0.263 124 R C 0.381 176.677 176.300 -0.005 0.000 1.112 124 R CA -0.892 55.153 56.100 -0.092 0.000 1.170 124 R CB 0.456 30.551 30.300 -0.342 0.000 1.167 124 R HN 0.426 nan 8.270 nan 0.000 0.582 125 L N 1.784 123.014 121.223 0.012 0.000 2.426 125 L HA 0.164 4.495 4.340 -0.015 0.000 0.271 125 L C 0.855 177.807 176.870 0.136 0.000 1.169 125 L CA 0.071 54.984 54.840 0.122 0.000 0.836 125 L CB 0.356 42.535 42.059 0.201 0.000 1.112 125 L HN 0.238 nan 8.230 nan 0.000 0.465 126 K N 2.286 122.798 120.400 0.186 0.000 2.380 126 K HA 0.105 4.416 4.320 -0.015 0.000 0.267 126 K C 0.065 176.843 176.600 0.297 0.000 0.990 126 K CA -0.233 56.174 56.287 0.200 0.000 0.946 126 K CB 0.381 32.991 32.500 0.183 0.000 0.937 126 K HN 0.431 nan 8.250 nan 0.000 0.491 127 R N 2.827 123.459 120.500 0.220 0.000 2.347 127 R HA 0.166 4.497 4.340 -0.015 0.000 0.304 127 R C -0.907 175.569 176.300 0.295 0.000 1.072 127 R CA -0.002 56.222 56.100 0.207 0.000 0.980 127 R CB 0.092 30.450 30.300 0.096 0.000 0.986 127 R HN 0.522 nan 8.270 nan 0.000 0.448 128 F N 0.384 120.467 119.950 0.222 0.000 2.745 128 F HA 0.626 5.145 4.527 -0.013 0.000 0.316 128 F C -1.441 174.521 175.800 0.270 0.000 1.155 128 F CA -1.017 57.099 58.000 0.193 0.000 0.937 128 F CB 1.379 40.467 39.000 0.145 0.000 1.361 128 F HN 0.423 nan 8.300 nan 0.000 0.472 129 S N 1.200 117.096 115.700 0.327 0.000 2.564 129 S HA 0.876 5.337 4.470 -0.015 0.000 0.274 129 S C -1.365 173.455 174.600 0.366 0.000 1.124 129 S CA -0.850 57.496 58.200 0.244 0.000 0.869 129 S CB 1.973 65.329 63.200 0.260 0.000 1.105 129 S HN 0.872 nan 8.310 nan 0.000 0.472 130 M N 1.824 121.585 119.600 0.268 0.000 2.484 130 M HA 0.472 4.943 4.480 -0.015 0.000 0.289 130 M C -1.508 174.860 176.300 0.113 0.000 1.206 130 M CA -0.841 54.572 55.300 0.189 0.000 0.892 130 M CB 2.504 35.199 32.600 0.159 0.000 1.712 130 M HN 0.488 nan 8.290 nan 0.000 0.462 131 V N 2.877 122.845 119.914 0.090 0.000 2.439 131 V HA 0.558 4.669 4.120 -0.015 0.000 0.282 131 V C -0.512 175.601 176.094 0.032 0.000 1.039 131 V CA -0.603 61.743 62.300 0.076 0.000 0.913 131 V CB 1.646 33.516 31.823 0.078 0.000 0.983 131 V HN 0.642 nan 8.190 nan 0.000 0.460 132 V N 4.497 124.425 119.914 0.023 0.000 2.531 132 V HA 0.511 4.622 4.120 -0.015 0.000 0.301 132 V C -0.551 175.588 176.094 0.074 0.000 1.034 132 V CA -0.707 61.581 62.300 -0.020 0.000 0.865 132 V CB 1.761 33.441 31.823 -0.238 0.000 0.995 132 V HN 0.875 nan 8.190 nan 0.000 0.424 133 Q N 3.296 123.131 119.800 0.058 0.000 2.357 133 Q HA 0.444 4.775 4.340 -0.015 0.000 0.266 133 Q C -0.135 175.909 176.000 0.072 0.000 1.021 133 Q CA -0.057 55.791 55.803 0.075 0.000 0.784 133 Q CB 0.994 29.764 28.738 0.052 0.000 1.243 133 Q HN 0.805 nan 8.270 nan 0.000 0.465 134 D N 3.632 124.090 120.400 0.096 0.000 2.708 134 D HA -0.214 4.417 4.640 -0.015 0.000 0.236 134 D C 0.658 177.006 176.300 0.081 0.000 1.146 134 D CA 2.247 56.297 54.000 0.083 0.000 0.662 134 D CB -1.168 39.664 40.800 0.053 0.000 1.059 134 D HN 1.085 nan 8.370 nan 0.000 0.428 135 G N -1.442 107.423 108.800 0.108 0.000 2.205 135 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.261 135 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.261 135 G C 0.370 175.278 174.900 0.013 0.000 0.980 135 G CA 0.316 45.460 45.100 0.073 0.000 0.632 135 G HN 0.550 nan 8.290 nan 0.000 0.533 136 I N 1.682 122.260 120.570 0.013 0.000 2.359 136 I HA 0.376 4.537 4.170 -0.015 0.000 0.294 136 I C 0.985 177.094 176.117 -0.014 0.000 0.987 136 I CA -0.943 60.355 61.300 -0.002 0.000 1.225 136 I CB 1.539 39.544 38.000 0.008 0.000 1.366 136 I HN -0.118 nan 8.210 nan 0.000 0.466 137 V N 8.069 127.969 119.914 -0.023 0.000 2.446 137 V HA 0.058 4.169 4.120 -0.015 0.000 0.276 137 V C 1.383 177.478 176.094 0.000 0.000 1.030 137 V CA 0.027 62.316 62.300 -0.019 0.000 1.033 137 V CB 0.244 32.054 31.823 -0.022 0.000 0.993 137 V HN 0.676 nan 8.190 nan 0.000 0.477 138 K N 3.291 123.699 120.400 0.013 0.000 2.348 138 K HA 0.445 4.756 4.320 -0.015 0.000 0.194 138 K C 0.438 177.055 176.600 0.029 0.000 1.052 138 K CA 0.668 56.968 56.287 0.022 0.000 1.004 138 K CB 1.085 33.602 32.500 0.029 0.000 0.873 138 K HN 0.719 nan 8.250 nan 0.000 0.523 139 A N 1.031 123.875 122.820 0.040 0.000 2.547 139 A HA 0.631 4.942 4.320 -0.015 0.000 0.297 139 A C -1.919 175.707 177.584 0.070 0.000 1.056 139 A CA -0.707 51.361 52.037 0.052 0.000 0.688 139 A CB 1.424 20.460 19.000 0.060 0.000 1.282 139 A HN 0.066 nan 8.150 nan 0.000 0.400 140 L N 2.142 123.409 121.223 0.073 0.000 2.439 140 L HA 0.624 4.955 4.340 -0.015 0.000 0.270 140 L C -1.722 175.214 176.870 0.111 0.000 0.972 140 L CA -0.414 54.483 54.840 0.096 0.000 0.836 140 L CB 1.814 43.901 42.059 0.046 0.000 1.255 140 L HN 0.609 nan 8.230 nan 0.000 0.404 141 N N 4.851 123.653 118.700 0.171 0.000 2.479 141 N HA 0.509 5.240 4.740 -0.015 0.000 0.261 141 N C -1.266 174.371 175.510 0.212 0.000 0.979 141 N CA -0.302 52.842 53.050 0.156 0.000 0.930 141 N CB 2.598 41.173 38.487 0.147 0.000 1.172 141 N HN 0.359 nan 8.380 nan 0.000 0.499 142 V N 1.768 121.776 119.914 0.156 0.000 2.459 142 V HA 0.189 4.300 4.120 -0.015 0.000 0.295 142 V C 0.379 176.543 176.094 0.118 0.000 1.029 142 V CA -0.892 61.513 62.300 0.175 0.000 0.874 142 V CB 1.980 33.874 31.823 0.118 0.000 0.985 142 V HN 0.440 nan 8.190 nan 0.000 0.438 143 E N 6.516 126.786 120.200 0.117 0.000 2.465 143 E HA 0.046 4.387 4.350 -0.015 0.000 0.260 143 E C -1.528 175.108 176.600 0.060 0.000 0.980 143 E CA -1.296 55.144 56.400 0.068 0.000 0.927 143 E CB 0.891 30.621 29.700 0.050 0.000 0.934 143 E HN 0.434 nan 8.360 nan 0.000 0.459 144 P HA -0.112 nan 4.420 nan 0.000 0.230 144 P C 0.421 177.742 177.300 0.035 0.000 1.158 144 P CA 1.000 64.122 63.100 0.036 0.000 0.769 144 P CB 0.354 32.070 31.700 0.027 0.000 0.807 145 D N -2.008 118.415 120.400 0.037 0.000 2.479 145 D HA 0.139 4.770 4.640 -0.015 0.000 0.218 145 D C 1.401 177.732 176.300 0.051 0.000 1.177 145 D CA 0.065 54.088 54.000 0.038 0.000 0.830 145 D CB -0.455 40.364 40.800 0.031 0.000 1.014 145 D HN 0.169 nan 8.370 nan 0.000 0.503 146 G N 0.757 109.594 108.800 0.062 0.000 2.302 146 G HA2 -0.397 3.554 3.960 -0.015 0.000 0.263 146 G HA3 -0.397 3.554 3.960 -0.015 0.000 0.263 146 G C 1.134 176.087 174.900 0.088 0.000 0.995 146 G CA 1.469 46.618 45.100 0.081 0.000 0.622 146 G HN 0.788 nan 8.290 nan 0.000 0.538 147 T N -2.599 111.997 114.554 0.070 0.000 3.046 147 T HA 0.544 4.885 4.350 -0.015 0.000 0.270 147 T C 1.515 176.241 174.700 0.043 0.000 0.920 147 T CA 1.061 63.204 62.100 0.073 0.000 0.874 147 T CB 0.469 69.391 68.868 0.091 0.000 1.214 147 T HN 1.450 nan 8.240 nan 0.000 0.536 148 G N 1.414 110.228 108.800 0.024 0.000 2.631 148 G HA2 0.558 4.509 3.960 -0.015 0.000 0.271 148 G HA3 0.558 4.509 3.960 -0.015 0.000 0.271 148 G C -0.558 174.317 174.900 -0.041 0.000 1.302 148 G CA -0.740 44.362 45.100 0.002 0.000 1.002 148 G HN 0.464 nan 8.290 nan 0.000 0.519 149 L N 1.259 122.453 121.223 -0.048 0.000 2.445 149 L HA 0.352 4.683 4.340 -0.015 0.000 0.252 149 L C 0.893 177.718 176.870 -0.075 0.000 1.105 149 L CA -0.273 54.511 54.840 -0.092 0.000 0.943 149 L CB 0.977 42.998 42.059 -0.064 0.000 1.277 149 L HN 0.897 nan 8.230 nan 0.000 0.465 150 T N -4.337 110.172 114.554 -0.075 0.000 3.095 150 T HA -0.054 4.287 4.350 -0.015 0.000 0.131 150 T C 1.600 176.277 174.700 -0.038 0.000 0.848 150 T CA 0.617 62.690 62.100 -0.045 0.000 0.773 150 T CB -0.239 68.616 68.868 -0.021 0.000 1.791 150 T HN 0.388 nan 8.240 nan 0.000 0.311 151 C N 3.238 122.532 119.300 -0.010 0.000 2.437 151 C HA 0.239 4.690 4.460 -0.015 0.000 0.283 151 C C 2.716 177.730 174.990 0.040 0.000 1.424 151 C CA 0.734 59.761 59.018 0.016 0.000 1.782 151 C CB -2.006 25.754 27.740 0.034 0.000 1.833 151 C HN 0.770 nan 8.230 nan 0.000 0.532 152 S N 0.049 115.762 115.700 0.023 0.000 2.575 152 S HA 0.338 4.799 4.470 -0.015 0.000 0.215 152 S C 0.409 175.108 174.600 0.164 0.000 0.966 152 S CA -0.266 57.992 58.200 0.098 0.000 0.911 152 S CB -0.537 62.691 63.200 0.047 0.000 0.780 152 S HN 0.703 nan 8.310 nan 0.000 0.514 153 L N 0.927 122.153 121.223 0.005 0.000 2.453 153 L HA 0.455 4.786 4.340 -0.015 0.000 0.261 153 L C 1.909 178.638 176.870 -0.235 0.000 1.179 153 L CA -0.248 54.556 54.840 -0.061 0.000 0.813 153 L CB 0.225 42.206 42.059 -0.130 0.000 1.110 153 L HN 0.223 nan 8.230 nan 0.000 0.466 154 A N 2.656 125.019 122.820 -0.761 0.000 1.917 154 A HA -0.113 4.198 4.320 -0.015 0.000 0.219 154 A C -0.341 176.996 177.584 -0.412 0.000 1.182 154 A CA 1.780 53.178 52.037 -1.067 0.000 0.633 154 A CB -1.709 16.416 19.000 -1.459 0.000 0.819 154 A HN 0.726 nan 8.150 nan 0.000 0.448 155 P HA -0.167 nan 4.420 nan 0.000 0.216 155 P C 1.293 178.538 177.300 -0.091 0.000 1.150 155 P CA 1.577 64.585 63.100 -0.155 0.000 0.843 155 P CB -0.131 31.494 31.700 -0.126 0.000 0.787 156 N N -0.656 118.002 118.700 -0.071 0.000 2.188 156 N HA -0.118 4.614 4.740 -0.015 0.000 0.184 156 N C 1.611 177.127 175.510 0.010 0.000 1.018 156 N CA 0.927 53.965 53.050 -0.019 0.000 0.858 156 N CB -0.850 37.638 38.487 0.002 0.000 0.989 156 N HN 0.023 nan 8.380 nan 0.000 0.426 157 I N 0.078 120.663 120.570 0.025 0.000 2.315 157 I HA -0.179 3.983 4.170 -0.015 0.000 0.248 157 I C 1.573 177.719 176.117 0.048 0.000 1.117 157 I CA 0.492 61.839 61.300 0.077 0.000 1.404 157 I CB -0.019 38.087 38.000 0.176 0.000 1.071 157 I HN 0.153 nan 8.210 nan 0.000 0.419 158 I N 0.652 121.226 120.570 0.006 0.000 2.194 158 I HA -0.315 3.847 4.170 -0.015 0.000 0.246 158 I C 2.760 178.881 176.117 0.007 0.000 1.093 158 I CA 2.062 63.362 61.300 0.000 0.000 1.355 158 I CB -1.547 36.432 38.000 -0.035 0.000 1.046 158 I HN 0.380 nan 8.210 nan 0.000 0.413 159 S N 0.200 115.900 115.700 0.001 0.000 2.447 159 S HA -0.182 4.279 4.470 -0.015 0.000 0.233 159 S C 1.657 176.267 174.600 0.016 0.000 1.006 159 S CA 0.776 58.979 58.200 0.005 0.000 0.957 159 S CB -0.390 62.810 63.200 -0.000 0.000 0.773 159 S HN 0.594 nan 8.310 nan 0.000 0.507 160 Q N 0.069 119.885 119.800 0.028 0.000 2.319 160 Q HA 0.418 4.749 4.340 -0.015 0.000 0.202 160 Q C 0.214 176.237 176.000 0.039 0.000 0.896 160 Q CA -0.161 55.663 55.803 0.035 0.000 0.942 160 Q CB 0.204 28.971 28.738 0.047 0.000 1.083 160 Q HN 0.523 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.246 121.223 0.039 0.000 2.949 161 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 161 L CA 0.000 54.865 54.840 0.042 0.000 0.813 161 L CB 0.000 42.088 42.059 0.048 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502