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 2vs6_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNEASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS EAARYKFIEQ QIGAAVDATF LPSLAIISLE NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL LLNRNNM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.342 176.300 0.071 0.000 1.140 0 M CA 0.000 55.331 55.300 0.051 0.000 0.988 0 M CB 0.000 32.624 32.600 0.039 0.000 1.302 1 D N 3.415 123.875 120.400 0.100 0.000 2.493 1 D HA 0.424 5.072 4.640 0.013 0.000 0.240 1 D C 0.312 176.701 176.300 0.147 0.000 1.142 1 D CA -0.222 53.859 54.000 0.135 0.000 0.872 1 D CB 0.620 41.475 40.800 0.091 0.000 1.173 1 D HN 0.589 nan 8.370 nan 0.000 0.467 2 V N -0.880 119.119 119.914 0.142 0.000 3.155 2 V HA 0.933 5.061 4.120 0.013 0.000 0.313 2 V C -0.413 175.845 176.094 0.273 0.000 1.162 2 V CA -0.478 61.949 62.300 0.212 0.000 1.048 2 V CB 1.647 33.589 31.823 0.199 0.000 1.092 2 V HN 1.037 nan 8.190 nan 0.000 0.447 3 S N 0.672 116.564 115.700 0.320 0.000 2.588 3 S HA 0.851 5.329 4.470 0.013 0.000 0.269 3 S C -1.511 173.176 174.600 0.144 0.000 1.157 3 S CA -0.519 57.820 58.200 0.233 0.000 0.824 3 S CB 2.016 65.351 63.200 0.225 0.000 1.126 3 S HN 1.995 nan 8.310 nan 0.000 0.464 4 F N 1.012 120.782 119.950 -0.301 0.000 2.588 4 F HA 0.646 5.180 4.527 0.011 0.000 0.314 4 F C -1.047 174.617 175.800 -0.227 0.000 1.134 4 F CA -0.746 56.992 58.000 -0.437 0.000 0.961 4 F CB 1.904 40.184 39.000 -1.200 0.000 1.239 4 F HN 0.802 nan 8.300 nan 0.000 0.448 5 R N 6.608 126.603 120.500 -0.840 0.000 2.343 5 R HA 0.385 4.733 4.340 0.013 0.000 0.320 5 R C 0.325 176.073 176.300 -0.920 0.000 0.956 5 R CA -0.847 54.846 56.100 -0.678 0.000 0.836 5 R CB 1.654 31.769 30.300 -0.308 0.000 1.151 5 R HN 0.626 nan 8.270 nan 0.000 0.450 6 L N 1.155 121.978 121.223 -0.666 0.000 2.156 6 L HA 0.013 4.361 4.340 0.013 0.000 0.208 6 L C 0.373 177.231 176.870 -0.019 0.000 1.095 6 L CA 1.400 55.998 54.840 -0.403 0.000 0.770 6 L CB -0.464 41.311 42.059 -0.473 0.000 0.914 6 L HN 0.529 nan 8.230 nan 0.000 0.439 7 S N 0.564 116.247 115.700 -0.028 0.000 2.506 7 S HA 0.327 4.805 4.470 0.013 0.000 0.291 7 S C 1.332 175.926 174.600 -0.011 0.000 1.230 7 S CA 0.432 58.658 58.200 0.043 0.000 1.107 7 S CB 0.210 63.403 63.200 -0.012 0.000 0.942 7 S HN 0.580 nan 8.310 nan 0.000 0.502 8 G N 2.029 110.835 108.800 0.010 0.000 2.162 8 G HA2 -0.179 3.789 3.960 0.013 0.000 0.260 8 G HA3 -0.179 3.789 3.960 0.013 0.000 0.260 8 G C 0.289 175.211 174.900 0.036 0.000 0.976 8 G CA -0.142 44.961 45.100 0.005 0.000 0.655 8 G HN 1.250 nan 8.290 nan 0.000 0.533 9 A N -0.093 122.758 122.820 0.051 0.000 2.507 9 A HA 0.659 4.987 4.320 0.013 0.000 0.235 9 A C 0.982 178.669 177.584 0.172 0.000 1.070 9 A CA 1.739 53.853 52.037 0.128 0.000 0.768 9 A CB 0.252 19.346 19.000 0.157 0.000 1.011 9 A HN 2.037 nan 8.150 nan 0.000 0.502 10 T N -1.979 112.710 114.554 0.225 0.000 2.804 10 T HA 0.502 4.860 4.350 0.013 0.000 0.290 10 T C 0.951 175.777 174.700 0.211 0.000 1.099 10 T CA 0.119 62.321 62.100 0.171 0.000 1.011 10 T CB 1.052 69.995 68.868 0.125 0.000 1.291 10 T HN 0.387 nan 8.240 nan 0.000 0.523 11 S N 0.442 116.230 115.700 0.146 0.000 2.382 11 S HA -0.073 4.405 4.470 0.013 0.000 0.228 11 S C 2.211 176.916 174.600 0.175 0.000 1.027 11 S CA 1.582 59.871 58.200 0.147 0.000 0.991 11 S CB -0.668 62.582 63.200 0.084 0.000 0.823 11 S HN 0.699 nan 8.310 nan 0.000 0.469 12 S N 1.758 117.544 115.700 0.143 0.000 2.345 12 S HA -0.109 4.369 4.470 0.013 0.000 0.220 12 S C 2.368 177.065 174.600 0.162 0.000 1.031 12 S CA 1.396 59.671 58.200 0.125 0.000 0.996 12 S CB -0.484 62.774 63.200 0.097 0.000 0.882 12 S HN 0.777 nan 8.310 nan 0.000 0.445 13 S N 0.645 116.478 115.700 0.222 0.000 2.419 13 S HA -0.157 4.321 4.470 0.013 0.000 0.233 13 S C 1.748 176.580 174.600 0.388 0.000 1.016 13 S CA 1.075 59.457 58.200 0.304 0.000 0.974 13 S CB -0.704 62.699 63.200 0.337 0.000 0.786 13 S HN 0.592 nan 8.310 nan 0.000 0.492 14 Y N 2.638 123.052 120.300 0.190 0.000 2.263 14 Y HA 0.224 4.782 4.550 0.013 0.000 0.292 14 Y C 2.459 178.336 175.900 -0.037 0.000 1.130 14 Y CA 0.788 58.821 58.100 -0.113 0.000 1.179 14 Y CB -0.962 37.416 38.460 -0.137 0.000 0.998 14 Y HN 0.279 nan 8.280 nan 0.000 0.532 15 G N -0.437 108.371 108.800 0.015 0.000 2.418 15 G HA2 -0.223 3.745 3.960 0.013 0.000 0.217 15 G HA3 -0.223 3.745 3.960 0.013 0.000 0.217 15 G C 1.714 176.550 174.900 -0.106 0.000 1.158 15 G CA 1.296 46.349 45.100 -0.079 0.000 0.771 15 G HN 0.342 nan 8.290 nan 0.000 0.545 16 V N 0.682 120.597 119.914 0.001 0.000 2.343 16 V HA -0.156 3.972 4.120 0.013 0.000 0.247 16 V C 2.350 178.451 176.094 0.013 0.000 1.051 16 V CA 1.926 64.243 62.300 0.029 0.000 1.036 16 V CB -0.629 31.256 31.823 0.104 0.000 0.654 16 V HN 0.436 nan 8.190 nan 0.000 0.451 17 F N 0.680 120.552 119.950 -0.129 0.000 2.102 17 F HA -0.168 4.365 4.527 0.010 0.000 0.298 17 F C 2.156 177.804 175.800 -0.254 0.000 1.105 17 F CA 1.593 59.497 58.000 -0.160 0.000 1.239 17 F CB -0.425 38.423 39.000 -0.252 0.000 0.991 17 F HN 0.034 nan 8.300 nan 0.000 0.474 18 I N 0.180 120.182 120.570 -0.946 0.000 2.286 18 I HA -0.257 3.921 4.170 0.013 0.000 0.248 18 I C 2.783 178.592 176.117 -0.513 0.000 1.115 18 I CA 1.667 62.403 61.300 -0.939 0.000 1.392 18 I CB -1.807 35.759 38.000 -0.724 0.000 1.065 18 I HN 0.347 nan 8.210 nan 0.000 0.418 19 S N 1.018 116.525 115.700 -0.321 0.000 2.368 19 S HA -0.206 4.272 4.470 0.013 0.000 0.225 19 S C 1.767 176.272 174.600 -0.159 0.000 1.030 19 S CA 1.960 60.051 58.200 -0.181 0.000 0.999 19 S CB -0.376 62.763 63.200 -0.101 0.000 0.844 19 S HN 0.540 nan 8.310 nan 0.000 0.459 20 N N 0.397 119.005 118.700 -0.153 0.000 2.244 20 N HA -0.050 4.697 4.740 0.013 0.000 0.183 20 N C 1.659 177.095 175.510 -0.124 0.000 1.016 20 N CA 1.067 54.067 53.050 -0.082 0.000 0.866 20 N CB -0.207 38.288 38.487 0.014 0.000 0.980 20 N HN 0.264 nan 8.380 nan 0.000 0.430 21 L N 1.852 122.905 121.223 -0.282 0.000 2.017 21 L HA -0.083 4.265 4.340 0.013 0.000 0.208 21 L C 1.964 178.731 176.870 -0.172 0.000 1.073 21 L CA 1.575 56.257 54.840 -0.264 0.000 0.745 21 L CB -0.400 41.349 42.059 -0.517 0.000 0.894 21 L HN 0.003 nan 8.230 nan 0.000 0.432 22 R N -0.450 119.936 120.500 -0.190 0.000 2.096 22 R HA -0.154 4.194 4.340 0.013 0.000 0.235 22 R C 2.249 178.505 176.300 -0.073 0.000 1.127 22 R CA 1.606 57.634 56.100 -0.120 0.000 0.968 22 R CB -0.280 29.949 30.300 -0.118 0.000 0.861 22 R HN 0.372 nan 8.270 nan 0.000 0.440 23 K N 0.043 120.402 120.400 -0.069 0.000 2.211 23 K HA -0.026 4.301 4.320 0.013 0.000 0.203 23 K C 1.820 178.405 176.600 -0.025 0.000 1.050 23 K CA 1.093 57.357 56.287 -0.038 0.000 0.945 23 K CB 0.082 32.564 32.500 -0.029 0.000 0.732 23 K HN 0.143 nan 8.250 nan 0.000 0.451 24 A N 0.872 123.676 122.820 -0.027 0.000 2.206 24 A HA 0.062 4.390 4.320 0.013 0.000 0.211 24 A C 0.650 178.226 177.584 -0.014 0.000 1.158 24 A CA 0.271 52.302 52.037 -0.010 0.000 0.761 24 A CB -0.185 18.817 19.000 0.003 0.000 0.801 24 A HN 0.107 nan 8.150 nan 0.000 0.473 25 L N 2.389 123.599 121.223 -0.022 0.000 2.260 25 L HA 0.295 4.643 4.340 0.013 0.000 0.289 25 L C -2.134 174.725 176.870 -0.018 0.000 1.057 25 L CA -1.936 52.894 54.840 -0.017 0.000 0.811 25 L CB 0.829 42.881 42.059 -0.012 0.000 1.184 25 L HN 0.125 nan 8.230 nan 0.000 0.429 26 P HA 0.145 nan 4.420 nan 0.000 0.274 26 P C -1.304 175.981 177.300 -0.025 0.000 1.231 26 P CA -0.306 62.778 63.100 -0.026 0.000 0.790 26 P CB 0.960 32.638 31.700 -0.036 0.000 0.951 27 N N 0.466 119.151 118.700 -0.024 0.000 2.555 27 N HA 0.098 4.845 4.740 0.013 0.000 0.265 27 N C -0.112 175.381 175.510 -0.028 0.000 1.135 27 N CA -0.555 52.480 53.050 -0.025 0.000 0.925 27 N CB 1.530 40.006 38.487 -0.018 0.000 1.662 27 N HN 0.199 nan 8.380 nan 0.000 0.489 28 E N 0.813 120.993 120.200 -0.032 0.000 2.201 28 E HA 0.195 4.553 4.350 0.013 0.000 0.193 28 E C 0.084 176.664 176.600 -0.033 0.000 0.957 28 E CA 0.752 57.132 56.400 -0.033 0.000 0.858 28 E CB 0.876 30.555 29.700 -0.036 0.000 0.816 28 E HN 0.553 nan 8.360 nan 0.000 0.475 29 R N -0.050 120.427 120.500 -0.037 0.000 2.905 29 R HA 0.553 4.900 4.340 0.013 0.000 0.260 29 R C -0.372 175.904 176.300 -0.040 0.000 1.086 29 R CA -0.675 55.399 56.100 -0.043 0.000 0.978 29 R CB 1.825 32.093 30.300 -0.053 0.000 1.215 29 R HN -0.215 nan 8.270 nan 0.000 0.480 30 K N 1.093 121.464 120.400 -0.049 0.000 2.464 30 K HA 0.485 4.813 4.320 0.013 0.000 0.253 30 K C -1.280 175.270 176.600 -0.084 0.000 0.933 30 K CA -0.645 55.617 56.287 -0.042 0.000 0.801 30 K CB 2.258 34.744 32.500 -0.025 0.000 1.271 30 K HN 0.268 nan 8.250 nan 0.000 0.430 31 L N 3.675 124.851 121.223 -0.079 0.000 2.319 31 L HA 0.387 4.735 4.340 0.013 0.000 0.281 31 L C -0.862 175.955 176.870 -0.088 0.000 1.005 31 L CA -0.806 53.910 54.840 -0.208 0.000 0.828 31 L CB 0.599 42.575 42.059 -0.138 0.000 1.227 31 L HN 0.673 nan 8.230 nan 0.000 0.415 32 Y N 2.266 122.576 120.300 0.017 0.000 3.389 32 Y HA -0.301 4.257 4.550 0.013 0.000 0.213 32 Y C 0.838 176.752 175.900 0.024 0.000 1.272 32 Y CA 0.765 58.880 58.100 0.025 0.000 1.444 32 Y CB -2.222 36.263 38.460 0.040 0.000 1.445 32 Y HN 0.837 nan 8.280 nan 0.000 0.583 33 D N -1.943 118.503 120.400 0.076 0.000 3.046 33 D HA -0.232 4.416 4.640 0.013 0.000 0.210 33 D C -0.047 176.289 176.300 0.061 0.000 1.124 33 D CA 1.531 55.565 54.000 0.058 0.000 0.986 33 D CB -1.073 39.767 40.800 0.068 0.000 1.118 33 D HN 0.562 nan 8.370 nan 0.000 0.416 34 I N 0.989 121.606 120.570 0.078 0.000 2.321 34 I HA 0.244 4.422 4.170 0.013 0.000 0.291 34 I C -2.194 173.947 176.117 0.040 0.000 0.998 34 I CA -1.888 59.455 61.300 0.072 0.000 1.227 34 I CB 1.446 39.510 38.000 0.107 0.000 1.368 34 I HN -0.359 nan 8.210 nan 0.000 0.466 35 P HA -0.024 nan 4.420 nan 0.000 0.265 35 P C -0.768 176.542 177.300 0.016 0.000 1.193 35 P CA -0.169 62.940 63.100 0.014 0.000 0.765 35 P CB 0.471 32.179 31.700 0.013 0.000 0.823 36 L N 5.494 126.712 121.223 -0.008 0.000 2.265 36 L HA 0.295 4.643 4.340 0.013 0.000 0.289 36 L C -0.673 176.183 176.870 -0.023 0.000 1.033 36 L CA -0.321 54.504 54.840 -0.024 0.000 0.814 36 L CB -0.123 41.908 42.059 -0.046 0.000 1.203 36 L HN 0.215 nan 8.230 nan 0.000 0.423 37 L N 4.891 126.107 121.223 -0.012 0.000 2.483 37 L HA 0.238 4.586 4.340 0.013 0.000 0.275 37 L C 0.849 177.693 176.870 -0.043 0.000 1.220 37 L CA -0.501 54.334 54.840 -0.009 0.000 0.833 37 L CB -0.010 42.070 42.059 0.035 0.000 1.102 37 L HN 0.576 nan 8.230 nan 0.000 0.490 38 R N 1.105 121.577 120.500 -0.047 0.000 2.679 38 R HA 0.007 4.354 4.340 0.013 0.000 0.268 38 R C 1.159 177.413 176.300 -0.077 0.000 1.044 38 R CA 0.015 56.077 56.100 -0.063 0.000 1.105 38 R CB 0.306 30.565 30.300 -0.068 0.000 0.989 38 R HN 0.651 nan 8.270 nan 0.000 0.447 39 S N 0.272 115.926 115.700 -0.078 0.000 2.402 39 S HA -0.072 4.405 4.470 0.013 0.000 0.229 39 S C 0.569 175.114 174.600 -0.091 0.000 1.021 39 S CA 1.222 59.372 58.200 -0.084 0.000 0.974 39 S CB 0.040 63.196 63.200 -0.073 0.000 0.800 39 S HN 0.817 nan 8.310 nan 0.000 0.484 40 S N -0.967 114.676 115.700 -0.094 0.000 2.633 40 S HA 0.641 5.119 4.470 0.013 0.000 0.271 40 S C -1.619 172.910 174.600 -0.119 0.000 1.112 40 S CA -1.162 56.972 58.200 -0.109 0.000 0.828 40 S CB 0.868 64.011 63.200 -0.094 0.000 1.086 40 S HN 0.133 nan 8.310 nan 0.000 0.461 41 L N 0.180 121.311 121.223 -0.154 0.000 2.469 41 L HA 0.654 5.001 4.340 0.013 0.000 0.256 41 L C -2.835 173.914 176.870 -0.200 0.000 1.006 41 L CA -2.238 52.502 54.840 -0.168 0.000 0.832 41 L CB 2.566 44.507 42.059 -0.197 0.000 1.421 41 L HN 0.490 nan 8.230 nan 0.000 0.410 42 P HA 0.105 nan 4.420 nan 0.000 0.271 42 P C 0.689 177.794 177.300 -0.326 0.000 1.218 42 P CA -0.143 62.851 63.100 -0.177 0.000 0.780 42 P CB 0.947 32.583 31.700 -0.107 0.000 0.901 43 G N 1.718 110.251 108.800 -0.445 0.000 2.550 43 G HA2 -0.314 3.654 3.960 0.013 0.000 0.222 43 G HA3 -0.314 3.654 3.960 0.013 0.000 0.222 43 G C 1.358 175.708 174.900 -0.916 0.000 1.113 43 G CA 1.265 45.712 45.100 -1.087 0.000 0.748 43 G HN 0.597 nan 8.290 nan 0.000 0.585 44 S N -0.999 114.487 115.700 -0.358 0.000 2.607 44 S HA 0.110 4.588 4.470 0.013 0.000 0.224 44 S C 1.769 176.309 174.600 -0.099 0.000 0.969 44 S CA 0.986 59.135 58.200 -0.085 0.000 0.927 44 S CB 0.135 63.361 63.200 0.043 0.000 0.772 44 S HN 0.592 nan 8.310 nan 0.000 0.533 45 Q N -0.351 119.332 119.800 -0.195 0.000 2.179 45 Q HA 0.326 4.673 4.340 0.013 0.000 0.244 45 Q C 1.847 177.699 176.000 -0.246 0.000 0.808 45 Q CA -0.296 55.412 55.803 -0.157 0.000 0.955 45 Q CB 0.192 28.854 28.738 -0.127 0.000 1.141 45 Q HN 0.479 nan 8.270 nan 0.000 0.485 46 R N 0.192 120.417 120.500 -0.459 0.000 2.189 46 R HA -0.028 4.320 4.340 0.013 0.000 0.223 46 R C -0.382 175.470 176.300 -0.748 0.000 1.092 46 R CA 0.910 56.591 56.100 -0.698 0.000 0.989 46 R CB 0.365 30.025 30.300 -1.067 0.000 0.876 46 R HN 0.029 nan 8.270 nan 0.000 0.457 47 Y N -1.058 119.183 120.300 -0.098 0.000 2.468 47 Y HA 0.667 5.224 4.550 0.011 0.000 0.342 47 Y C 0.022 175.902 175.900 -0.034 0.000 1.021 47 Y CA -1.060 57.007 58.100 -0.054 0.000 1.079 47 Y CB 1.961 40.385 38.460 -0.061 0.000 1.226 47 Y HN -0.052 nan 8.280 nan 0.000 0.460 48 A N 2.227 125.138 122.820 0.151 0.000 2.527 48 A HA 0.901 5.229 4.320 0.013 0.000 0.293 48 A C -1.808 175.819 177.584 0.070 0.000 1.117 48 A CA -0.860 51.228 52.037 0.086 0.000 0.723 48 A CB 1.415 20.450 19.000 0.058 0.000 1.313 48 A HN 0.715 nan 8.150 nan 0.000 0.411 49 L N 0.793 122.031 121.223 0.024 0.000 2.346 49 L HA 0.595 4.942 4.340 0.013 0.000 0.274 49 L C -0.950 175.823 176.870 -0.162 0.000 1.007 49 L CA -0.445 54.360 54.840 -0.059 0.000 0.818 49 L CB 1.801 43.796 42.059 -0.107 0.000 1.284 49 L HN 0.563 nan 8.230 nan 0.000 0.424 50 I N 1.681 122.181 120.570 -0.117 0.000 2.382 50 I HA 0.243 4.421 4.170 0.013 0.000 0.285 50 I C -0.710 175.343 176.117 -0.106 0.000 1.007 50 I CA -0.532 60.751 61.300 -0.029 0.000 1.142 50 I CB 1.075 39.169 38.000 0.156 0.000 1.289 50 I HN 0.564 nan 8.210 nan 0.000 0.453 51 H N 6.624 125.773 119.070 0.132 0.000 2.705 51 H HA 0.476 5.042 4.556 0.017 0.000 0.291 51 H C -0.649 174.683 175.328 0.006 0.000 1.085 51 H CA -0.342 55.752 56.048 0.076 0.000 1.357 51 H CB 0.747 30.550 29.762 0.068 0.000 1.419 51 H HN 0.389 nan 8.280 nan 0.000 0.462 52 L N 3.607 124.877 121.223 0.078 0.000 2.313 52 L HA 0.399 4.747 4.340 0.013 0.000 0.283 52 L C -0.123 176.701 176.870 -0.076 0.000 1.013 52 L CA -0.524 54.297 54.840 -0.031 0.000 0.816 52 L CB 1.706 43.745 42.059 -0.033 0.000 1.236 52 L HN 0.604 nan 8.230 nan 0.000 0.419 53 T N 1.892 116.349 114.554 -0.161 0.000 2.786 53 T HA 0.309 4.667 4.350 0.013 0.000 0.283 53 T C -0.123 174.419 174.700 -0.263 0.000 0.992 53 T CA -0.824 61.159 62.100 -0.194 0.000 0.954 53 T CB 1.187 69.952 68.868 -0.171 0.000 0.934 53 T HN 0.640 nan 8.240 nan 0.000 0.440 54 N N 1.706 120.243 118.700 -0.272 0.000 2.366 54 N HA 0.141 4.889 4.740 0.013 0.000 0.277 54 N C 0.721 176.100 175.510 -0.218 0.000 1.275 54 N CA -0.565 52.288 53.050 -0.329 0.000 0.964 54 N CB 0.102 38.401 38.487 -0.314 0.000 1.167 54 N HN 0.328 nan 8.380 nan 0.000 0.568 55 Y N -1.060 119.161 120.300 -0.131 0.000 2.165 55 Y HA 0.000 4.557 4.550 0.011 0.000 0.286 55 Y C 2.289 178.124 175.900 -0.107 0.000 1.155 55 Y CA 1.454 59.488 58.100 -0.110 0.000 1.164 55 Y CB -1.257 37.156 38.460 -0.078 0.000 0.978 55 Y HN 0.708 nan 8.280 nan 0.000 0.513 56 A N -0.397 122.446 122.820 0.038 0.000 2.252 56 A HA 0.030 4.358 4.320 0.013 0.000 0.207 56 A C 0.587 178.119 177.584 -0.086 0.000 1.194 56 A CA 0.991 53.015 52.037 -0.022 0.000 0.809 56 A CB -0.899 18.083 19.000 -0.030 0.000 0.814 56 A HN 0.460 nan 8.150 nan 0.000 0.482 57 D N -0.768 119.568 120.400 -0.106 0.000 2.907 57 D HA -0.136 4.512 4.640 0.013 0.000 0.226 57 D C -0.351 175.821 176.300 -0.213 0.000 1.141 57 D CA 1.290 55.212 54.000 -0.130 0.000 0.779 57 D CB -1.486 39.267 40.800 -0.079 0.000 1.095 57 D HN 0.735 nan 8.370 nan 0.000 0.430 58 E N -0.008 119.974 120.200 -0.365 0.000 2.175 58 E HA 0.545 4.903 4.350 0.013 0.000 0.278 58 E C -0.268 176.033 176.600 -0.497 0.000 0.969 58 E CA -0.468 55.506 56.400 -0.710 0.000 0.796 58 E CB 1.491 30.354 29.700 -1.396 0.000 1.104 58 E HN 0.074 nan 8.360 nan 0.000 0.395 59 T N 3.161 117.569 114.554 -0.243 0.000 2.863 59 T HA 0.570 4.927 4.350 0.013 0.000 0.285 59 T C -0.109 174.701 174.700 0.184 0.000 1.009 59 T CA -0.700 61.387 62.100 -0.021 0.000 0.989 59 T CB 0.599 69.472 68.868 0.009 0.000 1.004 59 T HN 0.431 nan 8.240 nan 0.000 0.455 60 I N -1.069 119.585 120.570 0.140 0.000 2.689 60 I HA 0.802 4.980 4.170 0.013 0.000 0.299 60 I C -0.567 175.641 176.117 0.152 0.000 1.059 60 I CA -0.840 60.563 61.300 0.171 0.000 1.055 60 I CB 2.356 40.438 38.000 0.136 0.000 1.243 60 I HN 0.361 nan 8.210 nan 0.000 0.425 61 S N 4.065 119.851 115.700 0.144 0.000 2.433 61 S HA 0.562 5.040 4.470 0.013 0.000 0.310 61 S C -0.271 174.469 174.600 0.235 0.000 1.097 61 S CA -0.601 57.715 58.200 0.193 0.000 1.103 61 S CB 1.580 64.957 63.200 0.295 0.000 0.992 61 S HN 0.444 nan 8.310 nan 0.000 0.469 62 V N 2.949 122.993 119.914 0.216 0.000 2.394 62 V HA 0.643 4.771 4.120 0.013 0.000 0.282 62 V C 0.359 176.620 176.094 0.278 0.000 1.031 62 V CA -0.818 61.645 62.300 0.271 0.000 0.881 62 V CB 1.155 33.081 31.823 0.172 0.000 0.982 62 V HN 0.951 nan 8.190 nan 0.000 0.451 63 A N 7.012 130.025 122.820 0.322 0.000 2.289 63 A HA 0.852 5.180 4.320 0.013 0.000 0.298 63 A C -0.324 177.372 177.584 0.186 0.000 1.208 63 A CA -0.415 51.703 52.037 0.135 0.000 0.845 63 A CB 0.237 19.148 19.000 -0.150 0.000 1.125 63 A HN 0.979 nan 8.150 nan 0.000 0.517 64 I N -0.558 120.131 120.570 0.199 0.000 2.785 64 I HA 0.528 4.705 4.170 0.013 0.000 0.302 64 I C -0.851 175.443 176.117 0.295 0.000 1.069 64 I CA -0.949 60.497 61.300 0.243 0.000 1.045 64 I CB 2.180 40.289 38.000 0.181 0.000 1.236 64 I HN 0.462 nan 8.210 nan 0.000 0.429 65 D N 4.396 124.968 120.400 0.287 0.000 2.316 65 D HA 0.122 4.770 4.640 0.013 0.000 0.245 65 D C 1.076 177.409 176.300 0.055 0.000 1.171 65 D CA -0.349 53.746 54.000 0.159 0.000 0.856 65 D CB 2.059 42.940 40.800 0.135 0.000 1.090 65 D HN 0.595 nan 8.370 nan 0.000 0.476 66 V N 2.160 122.059 119.914 -0.025 0.000 3.444 66 V HA -0.077 4.051 4.120 0.013 0.000 0.271 66 V C 1.724 177.803 176.094 -0.025 0.000 1.188 66 V CA 1.671 63.960 62.300 -0.017 0.000 1.168 66 V CB -1.175 30.625 31.823 -0.038 0.000 0.810 66 V HN 0.658 nan 8.190 nan 0.000 0.500 67 T N -1.187 113.331 114.554 -0.059 0.000 3.054 67 T HA 0.026 4.384 4.350 0.013 0.000 0.259 67 T C 1.259 175.956 174.700 -0.004 0.000 1.092 67 T CA 1.079 63.145 62.100 -0.057 0.000 1.121 67 T CB -0.633 68.168 68.868 -0.111 0.000 0.912 67 T HN 0.842 nan 8.240 nan 0.000 0.489 68 N N -0.002 118.706 118.700 0.013 0.000 2.036 68 N HA 0.190 4.938 4.740 0.013 0.000 0.228 68 N C -0.055 175.630 175.510 0.292 0.000 1.368 68 N CA 0.075 53.201 53.050 0.126 0.000 0.846 68 N CB 1.058 39.349 38.487 -0.327 0.000 1.145 68 N HN 0.160 nan 8.380 nan 0.000 0.502 69 V N 0.097 120.125 119.914 0.190 0.000 4.349 69 V HA -0.273 3.855 4.120 0.013 0.000 0.247 69 V C -0.751 175.534 176.094 0.317 0.000 0.442 69 V CA 1.045 63.448 62.300 0.172 0.000 0.865 69 V CB -3.085 28.745 31.823 0.012 0.000 0.887 69 V HN 0.364 nan 8.190 nan 0.000 1.302 70 Y N -0.202 120.153 120.300 0.092 0.000 2.309 70 Y HA 0.603 5.161 4.550 0.012 0.000 0.327 70 Y C 0.838 176.841 175.900 0.172 0.000 1.172 70 Y CA -1.816 56.349 58.100 0.108 0.000 1.280 70 Y CB 0.735 39.264 38.460 0.116 0.000 1.234 70 Y HN 0.230 nan 8.280 nan 0.000 0.512 71 I N 4.617 125.380 120.570 0.322 0.000 2.371 71 I HA 0.016 4.193 4.170 0.013 0.000 0.290 71 I C 0.874 177.311 176.117 0.534 0.000 1.028 71 I CA -0.152 61.375 61.300 0.378 0.000 1.345 71 I CB 0.993 39.221 38.000 0.379 0.000 1.407 71 I HN 0.630 nan 8.210 nan 0.000 0.501 72 M N 4.186 124.046 119.600 0.433 0.000 2.486 72 M HA 0.284 4.772 4.480 0.013 0.000 0.264 72 M C 0.863 177.380 176.300 0.360 0.000 1.125 72 M CA 0.348 55.932 55.300 0.474 0.000 1.144 72 M CB -0.214 32.586 32.600 0.332 0.000 1.353 72 M HN 0.798 nan 8.290 nan 0.000 0.466 73 G N -0.477 108.407 108.800 0.141 0.000 2.323 73 G HA2 0.388 4.356 3.960 0.013 0.000 0.291 73 G HA3 0.388 4.356 3.960 0.013 0.000 0.291 73 G C -2.184 172.782 174.900 0.110 0.000 1.278 73 G CA -0.517 44.496 45.100 -0.145 0.000 0.860 73 G HN 0.290 nan 8.290 nan 0.000 0.504 74 Y N -1.350 118.855 120.300 -0.158 0.000 2.705 74 Y HA 0.900 5.457 4.550 0.012 0.000 0.332 74 Y C -0.746 174.840 175.900 -0.524 0.000 1.221 74 Y CA -1.485 56.533 58.100 -0.136 0.000 1.059 74 Y CB 1.527 39.914 38.460 -0.122 0.000 1.298 74 Y HN 0.765 nan 8.280 nan 0.000 0.459 75 R N 1.708 121.777 120.500 -0.717 0.000 2.621 75 R HA 0.897 5.245 4.340 0.013 0.000 0.292 75 R C -1.939 174.201 176.300 -0.267 0.000 0.969 75 R CA -0.906 54.672 56.100 -0.870 0.000 0.887 75 R CB 1.941 31.310 30.300 -1.551 0.000 1.180 75 R HN 1.167 nan 8.270 nan 0.000 0.450 76 A N 3.129 125.820 122.820 -0.216 0.000 2.522 76 A HA 0.608 4.936 4.320 0.013 0.000 0.285 76 A C 0.440 177.859 177.584 -0.274 0.000 1.198 76 A CA 0.069 52.006 52.037 -0.167 0.000 0.742 76 A CB 0.917 19.825 19.000 -0.155 0.000 1.176 76 A HN 1.161 nan 8.150 nan 0.000 0.444 77 G N 2.307 110.982 108.800 -0.209 0.000 2.574 77 G HA2 -0.340 3.628 3.960 0.013 0.000 0.301 77 G HA3 -0.340 3.628 3.960 0.013 0.000 0.301 77 G C 0.637 175.437 174.900 -0.167 0.000 1.166 77 G CA 1.120 46.113 45.100 -0.178 0.000 0.971 77 G HN 0.964 nan 8.290 nan 0.000 0.542 78 D N 1.160 121.458 120.400 -0.170 0.000 2.340 78 D HA 0.370 5.018 4.640 0.013 0.000 0.217 78 D C 0.690 176.859 176.300 -0.219 0.000 1.081 78 D CA 1.036 54.943 54.000 -0.156 0.000 0.842 78 D CB 0.114 40.845 40.800 -0.114 0.000 0.934 78 D HN 0.415 nan 8.370 nan 0.000 0.511 79 T N -0.118 114.256 114.554 -0.300 0.000 2.797 79 T HA 0.506 4.864 4.350 0.013 0.000 0.279 79 T C -0.279 174.027 174.700 -0.657 0.000 0.991 79 T CA -0.808 61.009 62.100 -0.471 0.000 0.979 79 T CB 1.641 70.193 68.868 -0.526 0.000 0.943 79 T HN 0.049 nan 8.240 nan 0.000 0.444 80 S N 2.074 117.329 115.700 -0.742 0.000 2.593 80 S HA 0.758 5.236 4.470 0.013 0.000 0.297 80 S C -1.475 172.459 174.600 -1.111 0.000 1.112 80 S CA -0.839 56.885 58.200 -0.794 0.000 1.043 80 S CB 0.791 63.785 63.200 -0.344 0.000 1.054 80 S HN 0.607 nan 8.310 nan 0.000 0.516 81 Y N 0.563 120.260 120.300 -1.005 0.000 2.346 81 Y HA 0.623 5.180 4.550 0.012 0.000 0.332 81 Y C -1.006 174.381 175.900 -0.855 0.000 0.985 81 Y CA -0.961 56.611 58.100 -0.881 0.000 1.112 81 Y CB 1.286 39.059 38.460 -1.144 0.000 1.170 81 Y HN 0.663 nan 8.280 nan 0.000 0.447 82 F N 2.324 122.183 119.950 -0.151 0.000 2.522 82 F HA 0.544 5.078 4.527 0.013 0.000 0.324 82 F C -0.327 175.438 175.800 -0.060 0.000 1.077 82 F CA -1.262 56.681 58.000 -0.094 0.000 0.944 82 F CB 0.990 39.970 39.000 -0.033 0.000 1.175 82 F HN 0.255 nan 8.300 nan 0.000 0.468 83 F N 1.052 121.174 119.950 0.287 0.000 2.496 83 F HA 0.025 4.560 4.527 0.013 0.000 0.344 83 F C 1.175 177.065 175.800 0.150 0.000 1.155 83 F CA -0.207 57.913 58.000 0.201 0.000 1.302 83 F CB 0.289 39.421 39.000 0.220 0.000 1.159 83 F HN 0.430 nan 8.300 nan 0.000 0.595 84 N N 2.565 121.465 118.700 0.333 0.000 3.124 84 N HA 0.121 4.869 4.740 0.013 0.000 0.284 84 N C -1.119 174.492 175.510 0.168 0.000 1.209 84 N CA -0.080 53.082 53.050 0.185 0.000 1.149 84 N CB -0.299 38.257 38.487 0.116 0.000 1.434 84 N HN 0.730 nan 8.380 nan 0.000 0.529 85 E N -0.390 119.913 120.200 0.172 0.000 2.423 85 E HA 0.327 4.685 4.350 0.013 0.000 0.280 85 E C -0.129 176.538 176.600 0.112 0.000 1.030 85 E CA -1.000 55.478 56.400 0.130 0.000 0.812 85 E CB 0.478 30.257 29.700 0.131 0.000 1.313 85 E HN 0.042 nan 8.360 nan 0.000 0.456 86 A N 1.449 124.320 122.820 0.085 0.000 1.948 86 A HA -0.194 4.134 4.320 0.013 0.000 0.220 86 A C 2.033 179.669 177.584 0.085 0.000 1.177 86 A CA 2.376 54.454 52.037 0.067 0.000 0.636 86 A CB -0.922 18.111 19.000 0.056 0.000 0.815 86 A HN 0.533 nan 8.150 nan 0.000 0.449 87 S N -0.202 115.571 115.700 0.122 0.000 2.353 87 S HA -0.083 4.395 4.470 0.013 0.000 0.222 87 S C 2.372 177.072 174.600 0.167 0.000 1.035 87 S CA 1.381 59.677 58.200 0.159 0.000 1.025 87 S CB -0.602 62.721 63.200 0.204 0.000 0.902 87 S HN 0.848 nan 8.310 nan 0.000 0.440 88 A N 1.287 124.227 122.820 0.201 0.000 1.877 88 A HA -0.129 4.199 4.320 0.013 0.000 0.216 88 A C 2.333 179.872 177.584 -0.075 0.000 1.186 88 A CA 2.130 54.288 52.037 0.202 0.000 0.620 88 A CB -1.483 17.746 19.000 0.382 0.000 0.822 88 A HN 0.486 nan 8.150 nan 0.000 0.443 89 T N -0.362 114.158 114.554 -0.056 0.000 2.737 89 T HA -0.176 4.182 4.350 0.013 0.000 0.269 89 T C 1.874 176.474 174.700 -0.167 0.000 1.040 89 T CA 1.881 63.887 62.100 -0.156 0.000 1.142 89 T CB -0.214 68.619 68.868 -0.059 0.000 0.861 89 T HN 0.696 nan 8.240 nan 0.000 0.456 90 E N 1.409 121.582 120.200 -0.044 0.000 2.072 90 E HA 0.074 4.432 4.350 0.013 0.000 0.190 90 E C 2.197 178.835 176.600 0.063 0.000 0.982 90 E CA 1.192 57.620 56.400 0.047 0.000 0.803 90 E CB -0.545 29.238 29.700 0.138 0.000 0.755 90 E HN 0.410 nan 8.360 nan 0.000 0.453 91 A N 0.829 123.610 122.820 -0.065 0.000 1.969 91 A HA 0.046 4.374 4.320 0.013 0.000 0.218 91 A C 2.391 179.723 177.584 -0.421 0.000 1.169 91 A CA 1.584 53.387 52.037 -0.389 0.000 0.635 91 A CB -0.887 17.823 19.000 -0.483 0.000 0.810 91 A HN 0.383 nan 8.150 nan 0.000 0.445 92 A N -0.021 122.383 122.820 -0.693 0.000 2.131 92 A HA -0.151 4.177 4.320 0.013 0.000 0.220 92 A C 1.951 179.290 177.584 -0.409 0.000 1.158 92 A CA 1.674 53.138 52.037 -0.955 0.000 0.665 92 A CB -0.391 17.809 19.000 -1.334 0.000 0.795 92 A HN 0.585 nan 8.150 nan 0.000 0.460 93 K N -2.164 118.046 120.400 -0.317 0.000 2.365 93 K HA 0.012 4.340 4.320 0.013 0.000 0.197 93 K C 0.837 177.129 176.600 -0.512 0.000 1.042 93 K CA 1.046 57.104 56.287 -0.383 0.000 0.987 93 K CB -0.041 32.195 32.500 -0.440 0.000 0.779 93 K HN 0.702 nan 8.250 nan 0.000 0.484 94 Y N -0.388 119.831 120.300 -0.134 0.000 2.589 94 Y HA 0.065 4.622 4.550 0.012 0.000 0.271 94 Y C 0.827 176.655 175.900 -0.121 0.000 1.107 94 Y CA -0.706 57.354 58.100 -0.066 0.000 1.273 94 Y CB 0.717 39.228 38.460 0.084 0.000 1.266 94 Y HN -0.208 nan 8.280 nan 0.000 0.504 95 V N -3.817 116.026 119.914 -0.119 0.000 2.769 95 V HA 0.440 4.568 4.120 0.013 0.000 0.312 95 V C -0.136 175.875 176.094 -0.139 0.000 1.058 95 V CA -1.584 60.538 62.300 -0.297 0.000 0.952 95 V CB 1.113 32.471 31.823 -0.775 0.000 1.019 95 V HN 0.312 nan 8.190 nan 0.000 0.445 96 F N 0.312 120.318 119.950 0.093 0.000 3.090 96 F HA -0.193 4.340 4.527 0.010 0.000 0.282 96 F C 1.226 177.054 175.800 0.047 0.000 0.923 96 F CA 1.090 59.122 58.000 0.053 0.000 0.977 96 F CB -2.348 36.655 39.000 0.005 0.000 0.954 96 F HN 0.777 nan 8.300 nan 0.000 0.695 97 K N 0.443 120.939 120.400 0.160 0.000 2.365 97 K HA -0.105 4.223 4.320 0.013 0.000 0.199 97 K C 1.539 178.171 176.600 0.054 0.000 1.045 97 K CA 1.246 57.579 56.287 0.075 0.000 0.962 97 K CB -0.092 32.419 32.500 0.017 0.000 0.759 97 K HN 0.571 nan 8.250 nan 0.000 0.469 98 D N 0.363 120.805 120.400 0.070 0.000 2.349 98 D HA 0.004 4.651 4.640 0.013 0.000 0.214 98 D C 0.155 176.464 176.300 0.014 0.000 1.063 98 D CA -0.124 53.897 54.000 0.035 0.000 0.847 98 D CB 0.144 40.967 40.800 0.039 0.000 0.933 98 D HN -0.055 nan 8.370 nan 0.000 0.513 99 A N 1.283 124.115 122.820 0.021 0.000 2.396 99 A HA 0.287 4.615 4.320 0.013 0.000 0.279 99 A C 1.189 178.738 177.584 -0.057 0.000 1.165 99 A CA -0.410 51.601 52.037 -0.044 0.000 0.824 99 A CB 0.318 19.266 19.000 -0.086 0.000 1.100 99 A HN -0.002 nan 8.150 nan 0.000 0.516 100 M N 1.639 121.197 119.600 -0.072 0.000 2.659 100 M HA 0.090 4.578 4.480 0.013 0.000 0.243 100 M C 0.797 177.039 176.300 -0.097 0.000 1.111 100 M CA 0.961 56.219 55.300 -0.069 0.000 1.070 100 M CB -0.894 31.672 32.600 -0.057 0.000 1.525 100 M HN 0.570 nan 8.290 nan 0.000 0.517 101 R N 1.047 121.460 120.500 -0.145 0.000 2.388 101 R HA 0.366 4.713 4.340 0.013 0.000 0.314 101 R C -0.634 175.507 176.300 -0.266 0.000 0.959 101 R CA -0.242 55.741 56.100 -0.194 0.000 0.851 101 R CB 1.818 31.981 30.300 -0.229 0.000 1.168 101 R HN 0.045 nan 8.270 nan 0.000 0.472 102 K N 3.050 123.325 120.400 -0.209 0.000 2.307 102 K HA 0.377 4.705 4.320 0.013 0.000 0.263 102 K C -1.102 175.352 176.600 -0.244 0.000 0.973 102 K CA -0.541 55.628 56.287 -0.198 0.000 0.846 102 K CB 1.547 34.021 32.500 -0.044 0.000 1.100 102 K HN 0.203 nan 8.250 nan 0.000 0.438 103 V N 3.227 122.904 119.914 -0.395 0.000 2.555 103 V HA 0.319 4.446 4.120 0.013 0.000 0.302 103 V C -0.433 175.563 176.094 -0.164 0.000 1.038 103 V CA -0.752 61.344 62.300 -0.340 0.000 0.887 103 V CB 2.039 33.501 31.823 -0.602 0.000 0.991 103 V HN 0.825 nan 8.190 nan 0.000 0.434 104 T N 6.311 120.826 114.554 -0.066 0.000 2.753 104 T HA 0.512 4.869 4.350 0.013 0.000 0.297 104 T C 0.043 174.727 174.700 -0.026 0.000 0.981 104 T CA -0.235 61.865 62.100 0.001 0.000 0.956 104 T CB 0.329 69.207 68.868 0.017 0.000 0.936 104 T HN 0.345 nan 8.240 nan 0.000 0.463 105 L N 5.274 126.467 121.223 -0.050 0.000 2.483 105 L HA 0.169 4.517 4.340 0.013 0.000 0.276 105 L C -1.287 175.413 176.870 -0.284 0.000 1.213 105 L CA -1.589 53.133 54.840 -0.197 0.000 0.843 105 L CB 0.346 42.250 42.059 -0.259 0.000 1.107 105 L HN 0.417 nan 8.230 nan 0.000 0.487 106 P HA 0.031 nan 4.420 nan 0.000 0.256 106 P C -1.447 175.768 177.300 -0.141 0.000 1.335 106 P CA 0.488 63.451 63.100 -0.228 0.000 0.808 106 P CB -0.143 31.513 31.700 -0.074 0.000 1.305 107 Y N -3.940 116.491 120.300 0.220 0.000 2.624 107 Y HA 0.585 5.143 4.550 0.012 0.000 0.334 107 Y C 0.196 176.246 175.900 0.250 0.000 1.155 107 Y CA -2.163 56.053 58.100 0.194 0.000 1.046 107 Y CB -0.044 38.519 38.460 0.170 0.000 1.316 107 Y HN -0.227 nan 8.280 nan 0.000 0.457 108 S N -0.452 115.431 115.700 0.304 0.000 2.652 108 S HA 0.565 5.043 4.470 0.013 0.000 0.267 108 S C 0.935 175.355 174.600 -0.300 0.000 1.201 108 S CA -0.164 58.095 58.200 0.099 0.000 0.996 108 S CB 0.892 64.109 63.200 0.028 0.000 1.054 108 S HN 1.439 nan 8.310 nan 0.000 0.561 109 G N 0.581 108.817 108.800 -0.942 0.000 3.233 109 G HA2 0.125 4.093 3.960 0.013 0.000 0.227 109 G HA3 0.125 4.093 3.960 0.013 0.000 0.227 109 G C 0.360 174.819 174.900 -0.735 0.000 1.175 109 G CA -0.585 43.572 45.100 -1.571 0.000 0.781 109 G HN 0.828 nan 8.290 nan 0.000 0.542 110 N N -0.498 117.942 118.700 -0.433 0.000 2.508 110 N HA 0.103 4.851 4.740 0.013 0.000 0.285 110 N C 0.501 175.872 175.510 -0.233 0.000 1.144 110 N CA -0.673 52.155 53.050 -0.371 0.000 0.978 110 N CB 1.194 39.564 38.487 -0.195 0.000 1.180 110 N HN -0.046 nan 8.380 nan 0.000 0.484 111 Y N 0.336 120.568 120.300 -0.113 0.000 2.139 111 Y HA -0.257 4.301 4.550 0.013 0.000 0.282 111 Y C 2.547 178.408 175.900 -0.064 0.000 1.179 111 Y CA 1.838 59.888 58.100 -0.083 0.000 1.161 111 Y CB -0.659 37.767 38.460 -0.058 0.000 0.970 111 Y HN 0.751 nan 8.280 nan 0.000 0.511 112 E N 0.087 120.355 120.200 0.113 0.000 2.049 112 E HA -0.303 4.055 4.350 0.013 0.000 0.198 112 E C 2.261 178.882 176.600 0.035 0.000 1.007 112 E CA 1.633 58.070 56.400 0.062 0.000 0.809 112 E CB 0.005 29.735 29.700 0.049 0.000 0.749 112 E HN 0.171 nan 8.360 nan 0.000 0.450 113 R N 0.346 120.858 120.500 0.020 0.000 2.073 113 R HA -0.022 4.326 4.340 0.013 0.000 0.234 113 R C 2.474 178.764 176.300 -0.016 0.000 1.134 113 R CA 1.174 57.291 56.100 0.029 0.000 0.952 113 R CB -0.810 29.520 30.300 0.049 0.000 0.850 113 R HN 0.291 nan 8.270 nan 0.000 0.433 114 L N 0.430 121.610 121.223 -0.071 0.000 2.046 114 L HA -0.211 4.136 4.340 0.013 0.000 0.208 114 L C 2.364 179.165 176.870 -0.115 0.000 1.077 114 L CA 1.467 56.199 54.840 -0.180 0.000 0.747 114 L CB -0.450 41.543 42.059 -0.109 0.000 0.896 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 Q N -0.851 118.932 119.800 -0.029 0.000 2.170 115 Q HA -0.164 4.184 4.340 0.013 0.000 0.203 115 Q C 2.167 178.150 176.000 -0.028 0.000 0.976 115 Q CA 1.860 57.647 55.803 -0.027 0.000 0.858 115 Q CB -0.265 28.468 28.738 -0.008 0.000 0.907 115 Q HN 0.489 nan 8.270 nan 0.000 0.433 116 T N 0.873 115.418 114.554 -0.014 0.000 2.777 116 T HA -0.098 4.260 4.350 0.013 0.000 0.266 116 T C 1.944 176.645 174.700 0.002 0.000 1.040 116 T CA 1.176 63.278 62.100 0.004 0.000 1.141 116 T CB -0.211 68.673 68.868 0.026 0.000 0.868 116 T HN 0.387 nan 8.240 nan 0.000 0.444 117 A N 1.258 124.065 122.820 -0.022 0.000 1.930 117 A HA 0.236 4.564 4.320 0.013 0.000 0.217 117 A C 2.521 180.084 177.584 -0.036 0.000 1.175 117 A CA 1.665 53.697 52.037 -0.009 0.000 0.627 117 A CB -0.840 18.099 19.000 -0.101 0.000 0.815 117 A HN 0.496 nan 8.150 nan 0.000 0.443 118 A N -1.865 120.907 122.820 -0.080 0.000 2.067 118 A HA 0.380 4.708 4.320 0.013 0.000 0.217 118 A C 1.976 179.541 177.584 -0.032 0.000 1.156 118 A CA 1.361 53.362 52.037 -0.060 0.000 0.683 118 A CB -0.904 18.050 19.000 -0.077 0.000 0.808 118 A HN 1.889 nan 8.150 nan 0.000 0.455 119 G N -1.082 107.704 108.800 -0.024 0.000 2.160 119 G HA2 -0.259 3.708 3.960 0.013 0.000 0.251 119 G HA3 -0.259 3.708 3.960 0.013 0.000 0.251 119 G C 0.053 174.939 174.900 -0.023 0.000 1.008 119 G CA 0.840 45.931 45.100 -0.015 0.000 0.724 119 G HN 0.635 nan 8.290 nan 0.000 0.514 120 K N -0.377 120.004 120.400 -0.032 0.000 2.498 120 K HA 0.627 4.955 4.320 0.013 0.000 0.254 120 K C 0.437 177.008 176.600 -0.048 0.000 0.933 120 K CA -0.942 55.322 56.287 -0.040 0.000 0.806 120 K CB 2.094 34.566 32.500 -0.046 0.000 1.301 120 K HN 0.364 nan 8.250 nan 0.000 0.432 121 I N -1.441 119.097 120.570 -0.054 0.000 2.783 121 I HA 0.373 4.551 4.170 0.013 0.000 0.312 121 I C 1.168 177.225 176.117 -0.100 0.000 0.988 121 I CA -0.843 60.415 61.300 -0.070 0.000 1.182 121 I CB 1.266 39.230 38.000 -0.061 0.000 1.368 121 I HN 0.535 nan 8.210 nan 0.000 0.511 122 R N 1.491 121.900 120.500 -0.152 0.000 2.134 122 R HA -0.177 4.171 4.340 0.013 0.000 0.248 122 R C 1.964 178.173 176.300 -0.151 0.000 1.143 122 R CA 2.363 58.347 56.100 -0.193 0.000 0.957 122 R CB -0.390 29.715 30.300 -0.324 0.000 0.867 122 R HN 0.801 nan 8.270 nan 0.000 0.441 123 E N -0.081 120.046 120.200 -0.121 0.000 2.333 123 E HA -0.214 4.144 4.350 0.013 0.000 0.198 123 E C 0.848 177.399 176.600 -0.082 0.000 1.007 123 E CA 1.018 57.363 56.400 -0.091 0.000 0.845 123 E CB -0.516 29.147 29.700 -0.062 0.000 0.766 123 E HN 0.510 nan 8.360 nan 0.000 0.507 124 N N 0.210 118.862 118.700 -0.081 0.000 2.336 124 N HA 0.031 4.779 4.740 0.013 0.000 0.189 124 N C -0.353 175.106 175.510 -0.084 0.000 1.113 124 N CA -0.165 52.844 53.050 -0.069 0.000 0.858 124 N CB 0.375 38.829 38.487 -0.054 0.000 0.970 124 N HN -0.020 nan 8.380 nan 0.000 0.471 125 I N 2.534 123.038 120.570 -0.110 0.000 2.330 125 I HA 0.365 4.543 4.170 0.013 0.000 0.289 125 I C -2.329 173.680 176.117 -0.181 0.000 1.001 125 I CA -2.568 58.658 61.300 -0.124 0.000 1.193 125 I CB 0.936 38.867 38.000 -0.114 0.000 1.345 125 I HN -0.221 nan 8.210 nan 0.000 0.461 126 P HA 0.249 nan 4.420 nan 0.000 0.266 126 P C -0.351 176.746 177.300 -0.339 0.000 1.195 126 P CA 0.115 63.058 63.100 -0.261 0.000 0.768 126 P CB 0.826 32.429 31.700 -0.161 0.000 0.838 127 L N 1.445 122.301 121.223 -0.612 0.000 2.235 127 L HA 0.889 5.237 4.340 0.013 0.000 0.260 127 L C 0.634 177.250 176.870 -0.423 0.000 1.025 127 L CA -0.735 53.765 54.840 -0.566 0.000 0.836 127 L CB 1.697 43.314 42.059 -0.737 0.000 1.395 127 L HN 0.647 nan 8.230 nan 0.000 0.443 128 G N -0.663 108.059 108.800 -0.129 0.000 2.459 128 G HA2 -0.087 3.881 3.960 0.013 0.000 0.685 128 G HA3 -0.087 3.881 3.960 0.013 0.000 0.685 128 G C -0.037 174.848 174.900 -0.025 0.000 1.303 128 G CA -0.576 44.564 45.100 0.067 0.000 0.907 128 G HN 0.505 nan 8.290 nan 0.000 0.632 129 L N 0.270 121.480 121.223 -0.023 0.000 2.043 129 L HA -0.087 4.261 4.340 0.013 0.000 0.212 129 L C -0.005 176.871 176.870 0.009 0.000 1.075 129 L CA 2.333 57.175 54.840 0.004 0.000 0.752 129 L CB -1.242 40.865 42.059 0.080 0.000 0.891 129 L HN 0.426 nan 8.230 nan 0.000 0.432 130 P HA -0.109 nan 4.420 nan 0.000 0.220 130 P C 1.440 178.731 177.300 -0.015 0.000 1.148 130 P CA 1.495 64.648 63.100 0.089 0.000 0.803 130 P CB 0.048 31.829 31.700 0.135 0.000 0.782 131 A N -0.564 122.234 122.820 -0.037 0.000 1.897 131 A HA -0.144 4.184 4.320 0.013 0.000 0.215 131 A C 2.074 179.607 177.584 -0.084 0.000 1.181 131 A CA 1.202 53.197 52.037 -0.070 0.000 0.620 131 A CB -1.589 17.346 19.000 -0.108 0.000 0.821 131 A HN 0.147 nan 8.150 nan 0.000 0.443 132 L N 0.660 121.834 121.223 -0.082 0.000 2.046 132 L HA -0.166 4.182 4.340 0.013 0.000 0.208 132 L C 1.995 178.779 176.870 -0.143 0.000 1.077 132 L CA 2.840 57.634 54.840 -0.076 0.000 0.747 132 L CB -0.718 41.334 42.059 -0.012 0.000 0.896 132 L HN 0.568 nan 8.230 nan 0.000 0.432 133 D N -1.529 118.721 120.400 -0.250 0.000 2.106 133 D HA -0.273 4.375 4.640 0.013 0.000 0.191 133 D C 2.269 178.432 176.300 -0.229 0.000 0.997 133 D CA 1.712 55.467 54.000 -0.408 0.000 0.834 133 D CB -0.256 40.041 40.800 -0.838 0.000 0.956 133 D HN 0.385 nan 8.370 nan 0.000 0.448 134 S N -1.087 114.528 115.700 -0.142 0.000 2.382 134 S HA -0.105 4.373 4.470 0.013 0.000 0.228 134 S C 2.089 176.651 174.600 -0.063 0.000 1.027 134 S CA 1.387 59.544 58.200 -0.071 0.000 0.991 134 S CB -0.631 62.545 63.200 -0.041 0.000 0.823 134 S HN 0.432 nan 8.310 nan 0.000 0.469 135 A N 1.367 124.138 122.820 -0.081 0.000 1.930 135 A HA 0.063 4.391 4.320 0.013 0.000 0.217 135 A C 2.109 179.635 177.584 -0.098 0.000 1.175 135 A CA 1.368 53.358 52.037 -0.078 0.000 0.627 135 A CB -0.727 18.226 19.000 -0.078 0.000 0.815 135 A HN 0.627 nan 8.150 nan 0.000 0.443 136 I N -0.570 119.931 120.570 -0.116 0.000 2.179 136 I HA -0.238 3.940 4.170 0.013 0.000 0.242 136 I C 2.621 178.702 176.117 -0.059 0.000 1.088 136 I CA 1.758 62.983 61.300 -0.125 0.000 1.357 136 I CB -0.676 37.230 38.000 -0.158 0.000 1.051 136 I HN 0.243 nan 8.210 nan 0.000 0.409 137 T N -0.443 114.089 114.554 -0.035 0.000 2.684 137 T HA -0.250 4.108 4.350 0.013 0.000 0.267 137 T C 2.016 176.833 174.700 0.194 0.000 1.036 137 T CA 2.278 64.433 62.100 0.090 0.000 1.148 137 T CB -0.453 68.466 68.868 0.086 0.000 0.863 137 T HN 0.485 nan 8.240 nan 0.000 0.436 138 T N 1.116 115.724 114.554 0.090 0.000 2.915 138 T HA 0.028 4.386 4.350 0.013 0.000 0.269 138 T C 1.907 176.653 174.700 0.077 0.000 1.071 138 T CA 0.811 62.963 62.100 0.087 0.000 1.132 138 T CB -0.417 68.462 68.868 0.018 0.000 0.878 138 T HN 0.314 nan 8.240 nan 0.000 0.479 139 L N -0.966 120.252 121.223 -0.010 0.000 2.162 139 L HA 0.205 4.553 4.340 0.013 0.000 0.205 139 L C 2.287 179.183 176.870 0.044 0.000 1.086 139 L CA 0.770 55.543 54.840 -0.112 0.000 0.778 139 L CB -0.577 41.131 42.059 -0.586 0.000 0.928 139 L HN 0.236 nan 8.230 nan 0.000 0.446 140 F N 0.356 120.238 119.950 -0.114 0.000 2.126 140 F HA -0.266 4.268 4.527 0.012 0.000 0.299 140 F C 1.809 177.468 175.800 -0.235 0.000 1.096 140 F CA 1.697 59.578 58.000 -0.198 0.000 1.255 140 F CB -0.137 38.642 39.000 -0.368 0.000 0.997 140 F HN -0.007 nan 8.300 nan 0.000 0.479 141 Y N -1.821 118.590 120.300 0.184 0.000 2.485 141 Y HA 0.129 4.688 4.550 0.015 0.000 0.260 141 Y C -0.317 175.670 175.900 0.145 0.000 1.173 141 Y CA -0.375 57.791 58.100 0.110 0.000 1.252 141 Y CB -0.968 37.576 38.460 0.139 0.000 1.123 141 Y HN 0.057 nan 8.280 nan 0.000 0.524 142 Y N 2.314 122.646 120.300 0.054 0.000 2.951 142 Y HA -0.350 4.208 4.550 0.013 0.000 0.173 142 Y C -0.011 175.926 175.900 0.061 0.000 1.593 142 Y CA -0.036 58.053 58.100 -0.019 0.000 0.902 142 Y CB -1.332 37.102 38.460 -0.044 0.000 1.452 142 Y HN 0.453 nan 8.280 nan 0.000 0.358 143 N N 3.614 122.260 118.700 -0.089 0.000 2.868 143 N HA 0.434 5.182 4.740 0.013 0.000 0.252 143 N C 1.394 176.735 175.510 -0.282 0.000 1.130 143 N CA 0.319 53.286 53.050 -0.137 0.000 1.026 143 N CB 0.316 38.785 38.487 -0.031 0.000 1.335 143 N HN 0.674 nan 8.380 nan 0.000 0.516 144 A N 3.751 126.235 122.820 -0.559 0.000 1.923 144 A HA -0.312 4.016 4.320 0.013 0.000 0.222 144 A C 1.722 179.211 177.584 -0.158 0.000 1.258 144 A CA 1.937 53.663 52.037 -0.518 0.000 0.670 144 A CB -0.820 17.927 19.000 -0.422 0.000 0.834 144 A HN 0.858 nan 8.150 nan 0.000 0.470 145 N N -0.905 117.734 118.700 -0.101 0.000 2.573 145 N HA -0.014 4.734 4.740 0.013 0.000 0.187 145 N C 0.827 176.323 175.510 -0.024 0.000 1.107 145 N CA 0.755 53.785 53.050 -0.034 0.000 0.918 145 N CB -0.007 38.463 38.487 -0.029 0.000 0.966 145 N HN 0.451 nan 8.380 nan 0.000 0.448 146 S N -0.722 114.956 115.700 -0.037 0.000 2.666 146 S HA 0.255 4.732 4.470 0.013 0.000 0.239 146 S C 1.662 176.255 174.600 -0.011 0.000 1.031 146 S CA -0.372 57.813 58.200 -0.025 0.000 1.015 146 S CB 0.656 63.839 63.200 -0.028 0.000 0.981 146 S HN 0.348 nan 8.310 nan 0.000 0.547 147 A N 2.078 124.906 122.820 0.013 0.000 1.908 147 A HA 0.061 4.389 4.320 0.013 0.000 0.218 147 A C 2.282 179.923 177.584 0.094 0.000 1.181 147 A CA 1.801 53.890 52.037 0.086 0.000 0.627 147 A CB -1.000 18.123 19.000 0.205 0.000 0.818 147 A HN 0.523 nan 8.150 nan 0.000 0.445 148 A N 0.432 123.267 122.820 0.024 0.000 1.865 148 A HA -0.151 4.177 4.320 0.013 0.000 0.217 148 A C 2.574 180.106 177.584 -0.087 0.000 1.191 148 A CA 2.755 54.677 52.037 -0.191 0.000 0.623 148 A CB -1.175 17.595 19.000 -0.383 0.000 0.826 148 A HN 1.059 nan 8.150 nan 0.000 0.444 149 S N 0.220 115.883 115.700 -0.061 0.000 2.368 149 S HA 0.015 4.493 4.470 0.013 0.000 0.225 149 S C 2.120 176.703 174.600 -0.029 0.000 1.030 149 S CA 1.439 59.612 58.200 -0.046 0.000 0.999 149 S CB -0.808 62.363 63.200 -0.049 0.000 0.844 149 S HN 0.989 nan 8.310 nan 0.000 0.459 150 A N 1.943 124.748 122.820 -0.025 0.000 1.940 150 A HA 0.108 4.435 4.320 0.013 0.000 0.219 150 A C 2.317 179.890 177.584 -0.019 0.000 1.176 150 A CA 1.458 53.475 52.037 -0.033 0.000 0.631 150 A CB -0.873 18.100 19.000 -0.045 0.000 0.814 150 A HN 0.546 nan 8.150 nan 0.000 0.446 151 L N -1.238 120.000 121.223 0.024 0.000 2.141 151 L HA -0.150 4.198 4.340 0.013 0.000 0.209 151 L C 2.799 179.733 176.870 0.108 0.000 1.094 151 L CA 1.159 56.052 54.840 0.088 0.000 0.763 151 L CB -0.365 41.832 42.059 0.230 0.000 0.908 151 L HN 0.415 nan 8.230 nan 0.000 0.437 152 M N -1.241 118.410 119.600 0.084 0.000 2.229 152 M HA -0.167 4.320 4.480 0.013 0.000 0.264 152 M C 2.218 178.563 176.300 0.075 0.000 1.063 152 M CA 1.211 56.585 55.300 0.124 0.000 1.114 152 M CB -0.221 32.424 32.600 0.076 0.000 1.387 152 M HN 0.109 nan 8.290 nan 0.000 0.420 153 V N 0.361 120.285 119.914 0.016 0.000 2.379 153 V HA -0.232 3.896 4.120 0.013 0.000 0.245 153 V C 2.280 178.388 176.094 0.024 0.000 1.044 153 V CA 1.273 63.565 62.300 -0.013 0.000 1.036 153 V CB -0.665 31.130 31.823 -0.047 0.000 0.664 153 V HN 0.391 nan 8.190 nan 0.000 0.453 154 L N 0.211 121.453 121.223 0.031 0.000 2.017 154 L HA -0.132 4.216 4.340 0.013 0.000 0.208 154 L C 2.170 179.099 176.870 0.097 0.000 1.073 154 L CA 1.895 56.766 54.840 0.051 0.000 0.745 154 L CB -0.598 41.469 42.059 0.014 0.000 0.894 154 L HN 0.225 nan 8.230 nan 0.000 0.432 155 I N -0.691 119.947 120.570 0.112 0.000 2.179 155 I HA -0.345 3.833 4.170 0.013 0.000 0.242 155 I C 2.511 178.700 176.117 0.119 0.000 1.088 155 I CA 1.590 62.958 61.300 0.113 0.000 1.357 155 I CB -0.386 37.677 38.000 0.106 0.000 1.051 155 I HN 0.405 nan 8.210 nan 0.000 0.409 156 Q N -0.028 119.852 119.800 0.134 0.000 2.224 156 Q HA -0.106 4.242 4.340 0.013 0.000 0.203 156 Q C 2.247 178.315 176.000 0.113 0.000 0.970 156 Q CA 1.438 57.309 55.803 0.113 0.000 0.865 156 Q CB -0.082 28.692 28.738 0.060 0.000 0.922 156 Q HN 0.407 nan 8.270 nan 0.000 0.445 157 S N -0.030 115.744 115.700 0.124 0.000 2.489 157 S HA -0.056 4.421 4.470 0.013 0.000 0.228 157 S C 1.717 176.483 174.600 0.277 0.000 0.995 157 S CA 1.303 59.624 58.200 0.202 0.000 0.934 157 S CB 0.036 63.336 63.200 0.166 0.000 0.771 157 S HN 0.582 nan 8.310 nan 0.000 0.522 158 T N -1.435 113.228 114.554 0.183 0.000 3.447 158 T HA 0.194 4.551 4.350 0.013 0.000 0.218 158 T C 1.868 176.579 174.700 0.020 0.000 0.972 158 T CA 0.483 62.670 62.100 0.145 0.000 1.264 158 T CB -0.705 68.280 68.868 0.195 0.000 1.284 158 T HN 0.098 nan 8.240 nan 0.000 0.361 159 S N 2.113 117.824 115.700 0.019 0.000 2.369 159 S HA -0.164 4.314 4.470 0.013 0.000 0.225 159 S C 2.092 176.614 174.600 -0.130 0.000 1.043 159 S CA 1.693 59.856 58.200 -0.063 0.000 1.074 159 S CB -0.603 62.567 63.200 -0.049 0.000 0.962 159 S HN 0.524 nan 8.310 nan 0.000 0.433 160 E N 1.515 121.695 120.200 -0.033 0.000 2.110 160 E HA -0.039 4.318 4.350 0.013 0.000 0.193 160 E C 2.360 178.987 176.600 0.045 0.000 0.988 160 E CA 1.076 57.488 56.400 0.021 0.000 0.804 160 E CB -0.597 29.176 29.700 0.122 0.000 0.745 160 E HN 0.527 nan 8.360 nan 0.000 0.458 161 A N 1.628 124.472 122.820 0.040 0.000 1.933 161 A HA -0.045 4.283 4.320 0.013 0.000 0.218 161 A C 2.441 179.981 177.584 -0.074 0.000 1.175 161 A CA 1.924 53.985 52.037 0.040 0.000 0.628 161 A CB -0.526 18.531 19.000 0.096 0.000 0.814 161 A HN 0.267 nan 8.150 nan 0.000 0.444 162 A N -0.067 122.659 122.820 -0.158 0.000 1.902 162 A HA -0.154 4.174 4.320 0.013 0.000 0.217 162 A C 2.235 179.686 177.584 -0.223 0.000 1.181 162 A CA 1.580 53.488 52.037 -0.215 0.000 0.623 162 A CB -0.416 18.449 19.000 -0.225 0.000 0.818 162 A HN 0.551 nan 8.150 nan 0.000 0.443 163 R N -2.330 117.966 120.500 -0.341 0.000 2.092 163 R HA -0.015 4.332 4.340 0.013 0.000 0.231 163 R C -0.471 175.512 176.300 -0.529 0.000 1.119 163 R CA 0.878 56.627 56.100 -0.586 0.000 0.970 163 R CB -0.125 29.456 30.300 -1.199 0.000 0.864 163 R HN 0.559 nan 8.270 nan 0.000 0.440 164 Y N -0.019 120.252 120.300 -0.048 0.000 2.326 164 Y HA 0.260 4.818 4.550 0.013 0.000 0.329 164 Y C 0.548 176.490 175.900 0.070 0.000 0.973 164 Y CA -0.974 57.160 58.100 0.057 0.000 1.162 164 Y CB 1.686 40.211 38.460 0.108 0.000 1.147 164 Y HN -0.268 nan 8.280 nan 0.000 0.456 165 K N 1.770 122.304 120.400 0.223 0.000 2.152 165 K HA -0.205 4.123 4.320 0.013 0.000 0.206 165 K C 1.609 178.328 176.600 0.199 0.000 1.048 165 K CA 1.602 57.983 56.287 0.158 0.000 0.933 165 K CB -0.085 32.495 32.500 0.133 0.000 0.721 165 K HN 0.636 nan 8.250 nan 0.000 0.447 166 F N 1.820 121.841 119.950 0.119 0.000 2.102 166 F HA -0.146 4.389 4.527 0.014 0.000 0.298 166 F C 1.805 177.649 175.800 0.074 0.000 1.105 166 F CA 1.260 59.304 58.000 0.073 0.000 1.239 166 F CB -0.180 38.849 39.000 0.048 0.000 0.991 166 F HN -0.117 nan 8.300 nan 0.000 0.474 167 I N 0.159 120.748 120.570 0.031 0.000 2.286 167 I HA -0.270 3.908 4.170 0.013 0.000 0.248 167 I C 2.504 178.617 176.117 -0.007 0.000 1.115 167 I CA 1.692 62.960 61.300 -0.053 0.000 1.392 167 I CB -0.691 37.378 38.000 0.116 0.000 1.065 167 I HN 0.301 nan 8.210 nan 0.000 0.418 168 E N 1.117 121.360 120.200 0.071 0.000 2.058 168 E HA -0.289 4.069 4.350 0.013 0.000 0.194 168 E C 2.163 178.835 176.600 0.120 0.000 0.997 168 E CA 1.584 58.073 56.400 0.150 0.000 0.801 168 E CB -0.004 29.736 29.700 0.066 0.000 0.746 168 E HN 0.549 nan 8.360 nan 0.000 0.450 169 Q N -0.180 119.616 119.800 -0.007 0.000 2.030 169 Q HA -0.218 4.130 4.340 0.013 0.000 0.204 169 Q C 2.456 178.354 176.000 -0.169 0.000 0.986 169 Q CA 1.639 57.404 55.803 -0.062 0.000 0.843 169 Q CB -0.132 28.558 28.738 -0.080 0.000 0.904 169 Q HN 0.307 nan 8.270 nan 0.000 0.420 170 Q N 0.338 119.934 119.800 -0.341 0.000 2.030 170 Q HA -0.165 4.183 4.340 0.013 0.000 0.204 170 Q C 2.213 178.028 176.000 -0.307 0.000 0.986 170 Q CA 1.360 56.885 55.803 -0.463 0.000 0.843 170 Q CB -0.280 28.106 28.738 -0.587 0.000 0.904 170 Q HN 0.491 nan 8.270 nan 0.000 0.420 171 I N 0.033 120.567 120.570 -0.059 0.000 2.252 171 I HA -0.160 4.018 4.170 0.013 0.000 0.245 171 I C 2.334 178.305 176.117 -0.243 0.000 1.102 171 I CA 1.154 62.458 61.300 0.006 0.000 1.385 171 I CB -0.642 37.329 38.000 -0.048 0.000 1.064 171 I HN 0.218 nan 8.210 nan 0.000 0.414 172 G N 0.430 109.068 108.800 -0.270 0.000 2.443 172 G HA2 -0.156 3.812 3.960 0.013 0.000 0.219 172 G HA3 -0.156 3.812 3.960 0.013 0.000 0.219 172 G C 1.814 176.662 174.900 -0.087 0.000 1.131 172 G CA 0.743 45.707 45.100 -0.226 0.000 0.775 172 G HN 0.481 nan 8.290 nan 0.000 0.547 173 A N 0.653 123.413 122.820 -0.099 0.000 1.968 173 A HA 0.525 4.853 4.320 0.013 0.000 0.217 173 A C 1.971 179.509 177.584 -0.076 0.000 1.169 173 A CA 1.225 53.209 52.037 -0.087 0.000 0.638 173 A CB -0.301 18.616 19.000 -0.138 0.000 0.812 173 A HN 0.763 nan 8.150 nan 0.000 0.446 174 A N 0.412 123.184 122.820 -0.080 0.000 2.981 174 A HA 0.476 4.804 4.320 0.013 0.000 0.280 174 A C 1.073 178.676 177.584 0.031 0.000 1.743 174 A CA -0.095 51.947 52.037 0.008 0.000 1.430 174 A CB -0.441 18.660 19.000 0.170 0.000 1.085 174 A HN 0.220 nan 8.150 nan 0.000 0.597 175 V N 0.860 120.791 119.914 0.028 0.000 2.379 175 V HA -0.058 4.070 4.120 0.013 0.000 0.243 175 V C 1.362 177.501 176.094 0.074 0.000 1.035 175 V CA 1.858 64.192 62.300 0.058 0.000 1.035 175 V CB -0.277 31.578 31.823 0.054 0.000 0.673 175 V HN 0.711 nan 8.190 nan 0.000 0.457 176 D N -0.406 120.023 120.400 0.049 0.000 2.433 176 D HA 0.485 5.132 4.640 0.013 0.000 0.211 176 D C 0.427 176.754 176.300 0.045 0.000 1.114 176 D CA 0.713 54.737 54.000 0.040 0.000 0.837 176 D CB 1.283 42.090 40.800 0.012 0.000 0.984 176 D HN 0.449 nan 8.370 nan 0.000 0.505 177 A N 0.357 123.212 122.820 0.059 0.000 2.569 177 A HA 0.672 5.000 4.320 0.013 0.000 0.290 177 A C -0.112 177.535 177.584 0.106 0.000 1.136 177 A CA -0.546 51.531 52.037 0.066 0.000 0.710 177 A CB 1.466 20.498 19.000 0.054 0.000 1.303 177 A HN 0.006 nan 8.150 nan 0.000 0.413 178 T N -1.708 112.907 114.554 0.102 0.000 2.938 178 T HA 0.892 5.250 4.350 0.013 0.000 0.285 178 T C -0.511 174.313 174.700 0.207 0.000 1.028 178 T CA -0.380 61.786 62.100 0.111 0.000 1.005 178 T CB 1.211 70.070 68.868 -0.015 0.000 1.157 178 T HN 1.749 nan 8.240 nan 0.000 0.550 179 F N -0.997 118.930 119.950 -0.039 0.000 2.668 179 F HA 0.705 5.239 4.527 0.012 0.000 0.309 179 F C -1.997 173.779 175.800 -0.040 0.000 1.117 179 F CA -1.887 56.090 58.000 -0.038 0.000 0.951 179 F CB 0.792 39.766 39.000 -0.044 0.000 1.323 179 F HN 0.427 nan 8.300 nan 0.000 0.451 180 L N 3.914 125.130 121.223 -0.012 0.000 2.305 180 L HA 0.457 4.805 4.340 0.013 0.000 0.281 180 L C -2.115 174.754 176.870 -0.002 0.000 1.085 180 L CA -1.925 52.851 54.840 -0.106 0.000 0.813 180 L CB 0.582 42.623 42.059 -0.030 0.000 1.157 180 L HN 0.518 nan 8.230 nan 0.000 0.436 181 P HA 0.073 nan 4.420 nan 0.000 0.268 181 P C -0.195 177.152 177.300 0.078 0.000 1.204 181 P CA -0.235 62.890 63.100 0.041 0.000 0.768 181 P CB 0.747 32.402 31.700 -0.075 0.000 0.842 182 S N 2.668 118.453 115.700 0.141 0.000 2.624 182 S HA 0.191 4.668 4.470 0.013 0.000 0.263 182 S C 1.529 176.168 174.600 0.064 0.000 1.287 182 S CA -0.772 57.490 58.200 0.102 0.000 0.990 182 S CB 0.277 63.559 63.200 0.137 0.000 0.950 182 S HN 0.382 nan 8.310 nan 0.000 0.561 183 L N 0.674 121.920 121.223 0.039 0.000 2.275 183 L HA -0.032 4.316 4.340 0.013 0.000 0.215 183 L C 2.885 179.767 176.870 0.019 0.000 1.119 183 L CA 1.123 55.972 54.840 0.015 0.000 0.790 183 L CB -1.046 41.016 42.059 0.004 0.000 0.919 183 L HN 0.940 nan 8.230 nan 0.000 0.443 184 A N 0.493 123.340 122.820 0.046 0.000 1.933 184 A HA -0.158 4.170 4.320 0.013 0.000 0.218 184 A C 2.195 179.824 177.584 0.074 0.000 1.175 184 A CA 1.361 53.416 52.037 0.030 0.000 0.628 184 A CB -0.407 18.615 19.000 0.035 0.000 0.814 184 A HN 0.340 nan 8.150 nan 0.000 0.444 185 I N -1.000 119.662 120.570 0.152 0.000 2.193 185 I HA -0.182 3.996 4.170 0.013 0.000 0.240 185 I C 2.169 178.288 176.117 0.003 0.000 1.084 185 I CA 0.966 62.339 61.300 0.123 0.000 1.365 185 I CB -0.318 37.757 38.000 0.125 0.000 1.064 185 I HN 0.199 nan 8.210 nan 0.000 0.410 186 I N 0.479 121.040 120.570 -0.014 0.000 2.208 186 I HA -0.319 3.859 4.170 0.013 0.000 0.245 186 I C 2.787 178.883 176.117 -0.035 0.000 1.097 186 I CA 1.421 62.687 61.300 -0.057 0.000 1.363 186 I CB -0.652 37.305 38.000 -0.071 0.000 1.051 186 I HN 0.136 nan 8.210 nan 0.000 0.413 187 S N 0.153 115.836 115.700 -0.028 0.000 2.359 187 S HA -0.180 4.298 4.470 0.013 0.000 0.224 187 S C 2.112 176.688 174.600 -0.040 0.000 1.035 187 S CA 1.503 59.690 58.200 -0.022 0.000 1.018 187 S CB -0.392 62.791 63.200 -0.028 0.000 0.876 187 S HN 0.386 nan 8.310 nan 0.000 0.448 188 L N 0.916 122.052 121.223 -0.145 0.000 2.046 188 L HA -0.093 4.255 4.340 0.013 0.000 0.208 188 L C 2.670 179.436 176.870 -0.175 0.000 1.077 188 L CA 1.592 56.196 54.840 -0.394 0.000 0.747 188 L CB -0.610 40.934 42.059 -0.858 0.000 0.896 188 L HN 0.384 nan 8.230 nan 0.000 0.432 189 E N 0.077 120.258 120.200 -0.031 0.000 2.077 189 E HA -0.192 4.166 4.350 0.013 0.000 0.193 189 E C 1.765 178.522 176.600 0.262 0.000 0.989 189 E CA 1.156 57.668 56.400 0.188 0.000 0.800 189 E CB -0.161 29.615 29.700 0.128 0.000 0.746 189 E HN 0.467 nan 8.360 nan 0.000 0.452 190 N N 0.149 118.948 118.700 0.166 0.000 2.459 190 N HA -0.023 4.725 4.740 0.013 0.000 0.181 190 N C 0.917 176.546 175.510 0.199 0.000 1.046 190 N CA 0.623 53.778 53.050 0.175 0.000 0.904 190 N CB 0.293 38.840 38.487 0.102 0.000 0.964 190 N HN -0.056 nan 8.380 nan 0.000 0.444 191 S N -0.708 115.127 115.700 0.225 0.000 2.568 191 S HA 0.063 4.541 4.470 0.013 0.000 0.232 191 S C 1.012 175.829 174.600 0.361 0.000 0.975 191 S CA -0.727 57.614 58.200 0.235 0.000 0.949 191 S CB 0.197 63.502 63.200 0.176 0.000 0.829 191 S HN 0.422 nan 8.310 nan 0.000 0.479 192 W N 3.088 124.550 121.300 0.271 0.000 2.355 192 W HA -0.131 4.537 4.660 0.014 0.000 0.309 192 W C 2.083 178.677 176.519 0.125 0.000 1.206 192 W CA 1.338 58.838 57.345 0.258 0.000 1.284 192 W CB -0.704 28.900 29.460 0.239 0.000 1.145 192 W HN 0.230 nan 8.180 nan 0.000 0.502 193 S N 0.403 116.143 115.700 0.066 0.000 2.356 193 S HA -0.202 4.276 4.470 0.013 0.000 0.223 193 S C 2.061 176.573 174.600 -0.145 0.000 1.032 193 S CA 1.785 59.894 58.200 -0.151 0.000 1.005 193 S CB -1.196 61.998 63.200 -0.010 0.000 0.867 193 S HN 0.369 nan 8.310 nan 0.000 0.449 194 A N 1.587 124.387 122.820 -0.033 0.000 1.865 194 A HA -0.054 4.274 4.320 0.013 0.000 0.217 194 A C 2.177 179.693 177.584 -0.114 0.000 1.191 194 A CA 1.348 53.355 52.037 -0.050 0.000 0.623 194 A CB -0.915 18.097 19.000 0.020 0.000 0.826 194 A HN 0.437 nan 8.150 nan 0.000 0.444 195 L N -0.370 120.830 121.223 -0.038 0.000 2.042 195 L HA -0.197 4.151 4.340 0.013 0.000 0.210 195 L C 2.917 179.673 176.870 -0.190 0.000 1.076 195 L CA 1.573 56.381 54.840 -0.053 0.000 0.749 195 L CB -0.459 41.697 42.059 0.162 0.000 0.893 195 L HN 0.364 nan 8.230 nan 0.000 0.432 196 S N -0.448 115.098 115.700 -0.258 0.000 2.356 196 S HA -0.247 4.231 4.470 0.013 0.000 0.223 196 S C 1.935 176.370 174.600 -0.276 0.000 1.032 196 S CA 1.575 59.575 58.200 -0.334 0.000 1.005 196 S CB -0.185 62.645 63.200 -0.617 0.000 0.867 196 S HN 0.332 nan 8.310 nan 0.000 0.449 197 K N 0.841 121.080 120.400 -0.270 0.000 2.002 197 K HA -0.138 4.190 4.320 0.013 0.000 0.209 197 K C 2.187 178.625 176.600 -0.269 0.000 1.048 197 K CA 1.238 57.389 56.287 -0.226 0.000 0.930 197 K CB -0.122 32.269 32.500 -0.182 0.000 0.714 197 K HN 0.146 nan 8.250 nan 0.000 0.438 198 Q N 0.572 120.124 119.800 -0.413 0.000 2.170 198 Q HA -0.120 4.227 4.340 0.013 0.000 0.203 198 Q C 2.148 177.731 176.000 -0.696 0.000 0.976 198 Q CA 1.299 56.680 55.803 -0.702 0.000 0.858 198 Q CB -0.182 27.749 28.738 -1.346 0.000 0.907 198 Q HN 0.485 nan 8.270 nan 0.000 0.433 199 I N 0.401 120.677 120.570 -0.490 0.000 2.439 199 I HA -0.265 3.913 4.170 0.013 0.000 0.251 199 I C 2.293 178.423 176.117 0.021 0.000 1.139 199 I CA 0.915 62.140 61.300 -0.124 0.000 1.438 199 I CB -0.147 37.862 38.000 0.015 0.000 1.085 199 I HN 0.224 nan 8.210 nan 0.000 0.427 200 Q N 0.581 120.338 119.800 -0.071 0.000 2.079 200 Q HA -0.127 4.220 4.340 0.013 0.000 0.200 200 Q C 2.375 178.358 176.000 -0.029 0.000 0.974 200 Q CA 1.369 57.145 55.803 -0.045 0.000 0.840 200 Q CB 0.025 28.710 28.738 -0.089 0.000 0.898 200 Q HN 0.517 nan 8.270 nan 0.000 0.430 201 I N 0.554 121.087 120.570 -0.062 0.000 2.179 201 I HA -0.274 3.904 4.170 0.013 0.000 0.242 201 I C 2.395 178.532 176.117 0.033 0.000 1.088 201 I CA 0.889 62.170 61.300 -0.031 0.000 1.357 201 I CB -0.417 37.548 38.000 -0.059 0.000 1.051 201 I HN 0.177 nan 8.210 nan 0.000 0.409 202 A N 0.940 123.802 122.820 0.071 0.000 1.948 202 A HA -0.266 4.062 4.320 0.013 0.000 0.220 202 A C 2.450 180.172 177.584 0.230 0.000 1.177 202 A CA 2.281 54.430 52.037 0.187 0.000 0.636 202 A CB -0.933 18.241 19.000 0.291 0.000 0.815 202 A HN 0.565 nan 8.150 nan 0.000 0.449 203 S N -0.625 115.210 115.700 0.226 0.000 2.465 203 S HA -0.130 4.348 4.470 0.013 0.000 0.241 203 S C 1.370 176.005 174.600 0.060 0.000 1.000 203 S CA 1.865 60.143 58.200 0.129 0.000 0.964 203 S CB -0.907 62.266 63.200 -0.046 0.000 0.763 203 S HN 0.946 nan 8.310 nan 0.000 0.512 204 T N -2.769 111.819 114.554 0.056 0.000 3.170 204 T HA 0.373 4.731 4.350 0.013 0.000 0.288 204 T C 0.170 174.896 174.700 0.044 0.000 0.992 204 T CA -0.359 61.760 62.100 0.032 0.000 0.909 204 T CB -0.337 68.535 68.868 0.008 0.000 1.133 204 T HN 0.322 nan 8.240 nan 0.000 0.530 205 N N 2.052 120.795 118.700 0.071 0.000 2.553 205 N HA 0.246 4.994 4.740 0.013 0.000 0.298 205 N C 0.124 175.682 175.510 0.080 0.000 1.596 205 N CA -0.270 52.821 53.050 0.067 0.000 0.910 205 N CB -0.762 37.767 38.487 0.069 0.000 1.336 205 N HN 0.458 nan 8.380 nan 0.000 0.497 206 N N 0.285 119.033 118.700 0.080 0.000 2.714 206 N HA -0.235 4.513 4.740 0.013 0.000 0.250 206 N C 0.508 176.073 175.510 0.091 0.000 1.117 206 N CA 0.676 53.772 53.050 0.076 0.000 0.719 206 N CB -0.967 37.549 38.487 0.049 0.000 1.081 206 N HN 0.604 nan 8.380 nan 0.000 0.557 207 G N -1.232 107.653 108.800 0.143 0.000 2.162 207 G HA2 -0.308 3.660 3.960 0.013 0.000 0.260 207 G HA3 -0.308 3.660 3.960 0.013 0.000 0.260 207 G C -0.311 174.649 174.900 0.100 0.000 0.976 207 G CA 0.688 45.863 45.100 0.124 0.000 0.655 207 G HN 0.489 nan 8.290 nan 0.000 0.533 208 Q N -0.363 119.514 119.800 0.127 0.000 2.256 208 Q HA 0.621 4.969 4.340 0.013 0.000 0.257 208 Q C 0.176 176.354 176.000 0.297 0.000 0.936 208 Q CA -0.797 55.086 55.803 0.133 0.000 0.903 208 Q CB 1.117 29.897 28.738 0.070 0.000 1.263 208 Q HN 0.126 nan 8.270 nan 0.000 0.440 209 F N 1.275 121.219 119.950 -0.009 0.000 2.450 209 F HA 0.017 4.552 4.527 0.013 0.000 0.339 209 F C 1.832 177.632 175.800 -0.001 0.000 1.146 209 F CA -0.439 57.559 58.000 -0.004 0.000 1.267 209 F CB 0.405 39.400 39.000 -0.008 0.000 1.178 209 F HN 0.667 nan 8.300 nan 0.000 0.585 210 E N 0.222 120.508 120.200 0.143 0.000 2.122 210 E HA 0.003 4.360 4.350 0.013 0.000 0.190 210 E C -0.325 176.325 176.600 0.084 0.000 0.977 210 E CA 0.717 57.163 56.400 0.077 0.000 0.820 210 E CB 0.407 30.119 29.700 0.020 0.000 0.770 210 E HN 0.502 nan 8.360 nan 0.000 0.462 211 S N 1.608 117.367 115.700 0.099 0.000 2.541 211 S HA 0.415 4.892 4.470 0.013 0.000 0.280 211 S C -2.649 172.055 174.600 0.174 0.000 1.112 211 S CA -1.250 57.008 58.200 0.096 0.000 0.925 211 S CB 2.118 65.347 63.200 0.048 0.000 1.067 211 S HN 0.134 nan 8.310 nan 0.000 0.479 212 P HA 0.327 nan 4.420 nan 0.000 0.274 212 P C -1.152 176.252 177.300 0.173 0.000 1.237 212 P CA -0.362 62.845 63.100 0.178 0.000 0.793 212 P CB 0.602 32.351 31.700 0.081 0.000 0.977 213 V N 1.917 121.953 119.914 0.204 0.000 2.483 213 V HA 0.195 4.323 4.120 0.013 0.000 0.297 213 V C 0.230 176.386 176.094 0.103 0.000 1.027 213 V CA -0.787 61.608 62.300 0.159 0.000 0.855 213 V CB 2.045 34.000 31.823 0.221 0.000 0.995 213 V HN 0.256 nan 8.190 nan 0.000 0.424 214 V N 6.757 126.712 119.914 0.069 0.000 2.407 214 V HA 0.506 4.634 4.120 0.013 0.000 0.278 214 V C 0.025 176.138 176.094 0.032 0.000 1.037 214 V CA -0.192 62.132 62.300 0.039 0.000 0.900 214 V CB 1.290 33.129 31.823 0.028 0.000 0.983 214 V HN 0.628 nan 8.190 nan 0.000 0.459 215 L N 4.854 126.085 121.223 0.013 0.000 2.256 215 L HA 0.680 5.028 4.340 0.013 0.000 0.261 215 L C -0.960 175.897 176.870 -0.022 0.000 1.022 215 L CA -1.002 53.834 54.840 -0.006 0.000 0.828 215 L CB 2.126 44.173 42.059 -0.020 0.000 1.374 215 L HN 0.331 nan 8.230 nan 0.000 0.436 216 I N 1.114 121.663 120.570 -0.035 0.000 2.406 216 I HA 0.263 4.441 4.170 0.013 0.000 0.290 216 I C -0.159 175.922 176.117 -0.060 0.000 0.999 216 I CA -0.496 60.782 61.300 -0.035 0.000 1.124 216 I CB 1.273 39.261 38.000 -0.020 0.000 1.289 216 I HN 0.736 nan 8.210 nan 0.000 0.441 217 N N 4.142 122.804 118.700 -0.063 0.000 2.418 217 N HA 0.418 5.166 4.740 0.013 0.000 0.283 217 N C 0.916 176.390 175.510 -0.061 0.000 1.267 217 N CA -0.544 52.450 53.050 -0.092 0.000 0.975 217 N CB 1.203 39.639 38.487 -0.086 0.000 1.167 217 N HN 0.523 nan 8.380 nan 0.000 0.581 218 A N -0.572 122.210 122.820 -0.063 0.000 2.172 218 A HA -0.125 4.203 4.320 0.013 0.000 0.216 218 A C 1.472 179.054 177.584 -0.002 0.000 1.154 218 A CA 1.085 53.116 52.037 -0.009 0.000 0.701 218 A CB -0.464 18.540 19.000 0.006 0.000 0.789 218 A HN 0.695 nan 8.150 nan 0.000 0.465 219 Q N -1.042 118.748 119.800 -0.016 0.000 2.246 219 Q HA 0.224 4.572 4.340 0.013 0.000 0.202 219 Q C 0.074 176.069 176.000 -0.009 0.000 0.883 219 Q CA 0.233 56.030 55.803 -0.010 0.000 0.952 219 Q CB -0.226 28.503 28.738 -0.015 0.000 1.078 219 Q HN 0.741 nan 8.270 nan 0.000 0.493 220 N N -0.173 118.521 118.700 -0.009 0.000 2.800 220 N HA -0.208 4.539 4.740 0.013 0.000 0.250 220 N C -1.031 174.472 175.510 -0.011 0.000 1.078 220 N CA 0.540 53.585 53.050 -0.007 0.000 0.804 220 N CB -0.516 37.970 38.487 -0.002 0.000 1.135 220 N HN 0.398 nan 8.380 nan 0.000 0.565 221 Q N 0.406 120.196 119.800 -0.017 0.000 2.222 221 Q HA 0.463 4.811 4.340 0.013 0.000 0.252 221 Q C -0.288 175.700 176.000 -0.021 0.000 0.926 221 Q CA -0.672 55.120 55.803 -0.018 0.000 0.899 221 Q CB 1.433 30.159 28.738 -0.020 0.000 1.250 221 Q HN 0.154 nan 8.270 nan 0.000 0.441 222 R N 0.761 121.252 120.500 -0.017 0.000 2.340 222 R HA 0.342 4.690 4.340 0.013 0.000 0.300 222 R C -0.699 175.589 176.300 -0.021 0.000 1.069 222 R CA -0.422 55.669 56.100 -0.016 0.000 0.984 222 R CB 1.069 31.364 30.300 -0.008 0.000 1.003 222 R HN 0.435 nan 8.270 nan 0.000 0.459 223 V N 3.174 123.074 119.914 -0.024 0.000 2.443 223 V HA 0.285 4.413 4.120 0.013 0.000 0.293 223 V C -0.569 175.510 176.094 -0.024 0.000 1.021 223 V CA -0.378 61.903 62.300 -0.032 0.000 0.848 223 V CB 2.066 33.861 31.823 -0.046 0.000 0.998 223 V HN 0.765 nan 8.190 nan 0.000 0.424 224 T N 8.735 123.273 114.554 -0.027 0.000 2.780 224 T HA 0.512 4.870 4.350 0.013 0.000 0.294 224 T C -0.111 174.557 174.700 -0.052 0.000 0.949 224 T CA -0.134 61.954 62.100 -0.021 0.000 1.074 224 T CB 0.475 69.332 68.868 -0.018 0.000 0.910 224 T HN 0.517 nan 8.240 nan 0.000 0.501 225 I N 4.258 124.804 120.570 -0.039 0.000 2.359 225 I HA 0.306 4.484 4.170 0.013 0.000 0.294 225 I C 1.437 177.387 176.117 -0.279 0.000 0.987 225 I CA -0.508 60.705 61.300 -0.145 0.000 1.225 225 I CB 0.998 38.983 38.000 -0.024 0.000 1.366 225 I HN 0.825 nan 8.210 nan 0.000 0.466 226 T N 1.305 115.533 114.554 -0.544 0.000 3.009 226 T HA 0.207 4.564 4.350 0.013 0.000 0.267 226 T C 0.250 174.394 174.700 -0.926 0.000 0.942 226 T CA -0.338 61.426 62.100 -0.559 0.000 0.883 226 T CB 0.171 68.908 68.868 -0.218 0.000 1.192 226 T HN 0.677 nan 8.240 nan 0.000 0.524 227 N N 0.413 118.468 118.700 -1.075 0.000 2.708 227 N HA 0.260 5.008 4.740 0.013 0.000 0.257 227 N C 0.588 175.751 175.510 -0.579 0.000 1.373 227 N CA -0.317 52.305 53.050 -0.715 0.000 0.843 227 N CB 2.153 40.454 38.487 -0.309 0.000 1.503 227 N HN 0.067 nan 8.380 nan 0.000 0.504 228 V N -3.089 116.661 119.914 -0.274 0.000 3.541 228 V HA 0.031 4.159 4.120 0.013 0.000 0.272 228 V C 0.322 176.272 176.094 -0.241 0.000 1.215 228 V CA 1.087 63.230 62.300 -0.262 0.000 1.176 228 V CB -0.810 30.626 31.823 -0.645 0.000 0.854 228 V HN 0.543 nan 8.190 nan 0.000 0.496 229 D N 1.235 121.511 120.400 -0.206 0.000 2.350 229 D HA 0.296 4.943 4.640 0.013 0.000 0.213 229 D C 1.282 177.511 176.300 -0.118 0.000 1.031 229 D CA 0.882 54.798 54.000 -0.140 0.000 0.861 229 D CB 0.580 41.310 40.800 -0.116 0.000 0.926 229 D HN 0.663 nan 8.370 nan 0.000 0.520 230 A N 0.426 123.158 122.820 -0.147 0.000 2.483 230 A HA 0.377 4.705 4.320 0.013 0.000 0.238 230 A C 1.732 179.281 177.584 -0.058 0.000 1.070 230 A CA 0.433 52.403 52.037 -0.112 0.000 0.770 230 A CB 0.416 19.332 19.000 -0.140 0.000 1.008 230 A HN 0.184 nan 8.150 nan 0.000 0.497 231 G N 0.384 109.156 108.800 -0.046 0.000 2.442 231 G HA2 -0.143 3.825 3.960 0.013 0.000 0.219 231 G HA3 -0.143 3.825 3.960 0.013 0.000 0.219 231 G C 1.353 176.257 174.900 0.008 0.000 1.141 231 G CA 1.165 46.250 45.100 -0.024 0.000 0.763 231 G HN 1.030 nan 8.290 nan 0.000 0.554 232 V N 0.401 120.325 119.914 0.017 0.000 2.594 232 V HA -0.136 3.992 4.120 0.013 0.000 0.253 232 V C 2.782 178.956 176.094 0.133 0.000 1.069 232 V CA 1.960 64.310 62.300 0.083 0.000 1.082 232 V CB -0.064 31.820 31.823 0.101 0.000 0.680 232 V HN 0.209 nan 8.190 nan 0.000 0.469 233 V N 0.435 120.404 119.914 0.092 0.000 2.599 233 V HA -0.110 4.018 4.120 0.013 0.000 0.245 233 V C 2.685 178.818 176.094 0.065 0.000 1.046 233 V CA 2.016 64.372 62.300 0.094 0.000 1.065 233 V CB -0.553 31.299 31.823 0.049 0.000 0.703 233 V HN 0.787 nan 8.190 nan 0.000 0.464 234 T N -1.247 113.326 114.554 0.033 0.000 2.896 234 T HA -0.047 4.311 4.350 0.013 0.000 0.263 234 T C 1.166 175.898 174.700 0.053 0.000 1.050 234 T CA 1.206 63.326 62.100 0.032 0.000 1.140 234 T CB -0.143 68.729 68.868 0.007 0.000 0.877 234 T HN 0.553 nan 8.240 nan 0.000 0.457 235 S N -0.293 115.442 115.700 0.059 0.000 2.694 235 S HA 0.465 4.943 4.470 0.013 0.000 0.232 235 S C 0.009 174.668 174.600 0.098 0.000 1.017 235 S CA -0.767 57.474 58.200 0.068 0.000 1.139 235 S CB -0.459 62.770 63.200 0.048 0.000 1.247 235 S HN 0.613 nan 8.310 nan 0.000 0.452 236 N N 0.692 119.471 118.700 0.132 0.000 2.951 236 N HA 0.308 5.055 4.740 0.013 0.000 0.319 236 N C -0.565 175.085 175.510 0.234 0.000 0.803 236 N CA -0.429 52.744 53.050 0.205 0.000 1.448 236 N CB 0.207 38.829 38.487 0.225 0.000 1.136 236 N HN 0.343 nan 8.380 nan 0.000 1.433 237 I N 1.819 122.539 120.570 0.249 0.000 2.741 237 I HA -0.001 4.177 4.170 0.013 0.000 0.288 237 I C 0.569 176.731 176.117 0.076 0.000 1.192 237 I CA 0.343 61.731 61.300 0.146 0.000 1.426 237 I CB 1.050 39.162 38.000 0.186 0.000 1.367 237 I HN 0.460 nan 8.210 nan 0.000 0.563 238 A N 8.051 130.871 122.820 -0.001 0.000 2.469 238 A HA 0.504 4.832 4.320 0.013 0.000 0.245 238 A C 0.034 177.633 177.584 0.024 0.000 1.221 238 A CA -0.045 51.998 52.037 0.011 0.000 0.946 238 A CB 0.164 19.154 19.000 -0.017 0.000 1.049 238 A HN 0.588 nan 8.150 nan 0.000 0.529 239 L N -0.154 121.116 121.223 0.078 0.000 2.506 239 L HA 0.512 4.860 4.340 0.013 0.000 0.257 239 L C -1.397 175.683 176.870 0.350 0.000 0.964 239 L CA -0.529 54.427 54.840 0.193 0.000 0.836 239 L CB 2.240 44.421 42.059 0.203 0.000 1.384 239 L HN 0.051 nan 8.230 nan 0.000 0.410 240 L N 2.842 124.164 121.223 0.165 0.000 2.322 240 L HA 0.523 4.871 4.340 0.013 0.000 0.281 240 L C -0.607 176.127 176.870 -0.227 0.000 1.014 240 L CA -0.729 54.067 54.840 -0.074 0.000 0.815 240 L CB 1.997 44.007 42.059 -0.082 0.000 1.247 240 L HN 0.359 nan 8.230 nan 0.000 0.421 241 L N 3.011 123.782 121.223 -0.753 0.000 2.367 241 L HA 0.245 4.593 4.340 0.013 0.000 0.275 241 L C 0.239 176.880 176.870 -0.380 0.000 1.129 241 L CA 0.353 54.777 54.840 -0.694 0.000 0.839 241 L CB 0.756 42.128 42.059 -1.146 0.000 1.133 241 L HN 0.551 nan 8.230 nan 0.000 0.453 242 N N 2.595 121.155 118.700 -0.232 0.000 2.492 242 N HA 0.202 4.950 4.740 0.013 0.000 0.262 242 N C 1.334 176.743 175.510 -0.168 0.000 1.202 242 N CA 0.729 53.678 53.050 -0.169 0.000 0.926 242 N CB 0.995 39.408 38.487 -0.122 0.000 1.078 242 N HN 0.697 nan 8.380 nan 0.000 0.454 243 R N 2.531 122.945 120.500 -0.144 0.000 2.159 243 R HA -0.153 4.195 4.340 0.013 0.000 0.237 243 R C 1.511 177.750 176.300 -0.101 0.000 1.131 243 R CA 2.205 58.231 56.100 -0.124 0.000 0.982 243 R CB -1.637 28.601 30.300 -0.104 0.000 0.868 243 R HN 0.818 nan 8.270 nan 0.000 0.453 244 N N -0.120 118.523 118.700 -0.095 0.000 2.457 244 N HA -0.080 4.668 4.740 0.013 0.000 0.180 244 N C 0.774 176.232 175.510 -0.085 0.000 1.050 244 N CA 0.746 53.748 53.050 -0.080 0.000 0.906 244 N CB 0.105 38.548 38.487 -0.073 0.000 0.968 244 N HN 0.396 nan 8.380 nan 0.000 0.445 245 N N 1.351 119.987 118.700 -0.106 0.000 2.389 245 N HA 0.105 4.853 4.740 0.013 0.000 0.260 245 N C -0.213 175.225 175.510 -0.120 0.000 1.191 245 N CA -0.282 52.699 53.050 -0.114 0.000 0.885 245 N CB -0.030 38.379 38.487 -0.131 0.000 1.162 245 N HN 0.120 nan 8.380 nan 0.000 0.512 246 M N 0.000 119.541 119.600 -0.099 0.000 2.572 246 M HA 0.000 4.488 4.480 0.013 0.000 0.227 246 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 246 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411