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 1x8k_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLPFPYEFRE LNPEEDKLVK ANLGAFPTTY VKLGPKGYMV YRPYLKDAAN DATA SEQUENCE IYNMPLRPTD VFVASYQRSG TTMTQELVWL IENDLNFEAA KTYMSLRYIY DATA SEQUENCE LDGFMIYDPE KQEEYNDILP NPENLDMERY LGLLEYSSRP GSSLLAAVPP DATA SEQUENCE TEKRFVKTHL PLSLMPPNML DTVKMVYLAR DPRDVAVSSF HHARLLYLLN DATA SEQUENCE KQSNFKDFWE MFHRGLYTLT PYFEHVKEAW AKRHDPNMLF LFYEDYLKDL DATA SEQUENCE PGSIARIADF LGKKLSEEQI QRLSEHLNFE KFKNNGAVNM EDYREIGILA DATA SEQUENCE DGEHFIRKGK AGCWRDYFDE EMTKQAEKWI KDNLKDTDLR YPNM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.350 176.300 0.084 0.000 2.045 6 D CA 0.000 54.035 54.000 0.059 0.000 0.868 6 D CB 0.000 40.835 40.800 0.059 0.000 0.688 7 L N 0.992 122.276 121.223 0.102 0.000 3.595 7 L HA 0.085 4.423 4.340 -0.004 0.000 0.425 7 L C -1.390 175.566 176.870 0.144 0.000 1.139 7 L CA -0.227 54.694 54.840 0.135 0.000 0.733 7 L CB -0.249 41.936 42.059 0.210 0.000 1.061 7 L HN 0.542 nan 8.230 nan 0.000 0.766 8 P HA -0.065 nan 4.420 nan 0.000 0.271 8 P C -0.599 176.714 177.300 0.022 0.000 1.216 8 P CA -0.238 62.900 63.100 0.063 0.000 0.776 8 P CB 0.460 32.170 31.700 0.017 0.000 0.881 9 F N 6.074 125.931 119.950 -0.156 0.000 2.487 9 F HA 0.172 4.698 4.527 -0.002 0.000 0.364 9 F C -1.063 174.501 175.800 -0.394 0.000 1.126 9 F CA -2.301 55.492 58.000 -0.346 0.000 1.135 9 F CB 0.117 39.028 39.000 -0.149 0.000 1.127 9 F HN 0.254 nan 8.300 nan 0.000 0.559 10 P HA -0.089 nan 4.420 nan 0.000 0.242 10 P C -0.972 175.809 177.300 -0.865 0.000 1.197 10 P CA 0.854 63.434 63.100 -0.867 0.000 0.765 10 P CB -0.314 30.841 31.700 -0.907 0.000 0.936 11 Y N 0.150 120.003 120.300 -0.745 0.000 2.409 11 Y HA 0.327 4.874 4.550 -0.005 0.000 0.339 11 Y C 1.163 177.014 175.900 -0.081 0.000 1.033 11 Y CA -1.265 56.579 58.100 -0.426 0.000 1.094 11 Y CB 1.482 39.641 38.460 -0.502 0.000 1.210 11 Y HN -0.218 nan 8.280 nan 0.000 0.456 12 E N 2.745 123.059 120.200 0.189 0.000 2.254 12 E HA 0.347 4.695 4.350 -0.004 0.000 0.261 12 E C -1.152 175.627 176.600 0.299 0.000 1.051 12 E CA -0.678 55.831 56.400 0.182 0.000 0.902 12 E CB 1.849 31.575 29.700 0.044 0.000 1.168 12 E HN 0.536 nan 8.360 nan 0.000 0.423 13 F N -1.127 118.909 119.950 0.144 0.000 2.577 13 F HA 0.676 5.200 4.527 -0.004 0.000 0.318 13 F C -0.504 175.349 175.800 0.089 0.000 1.065 13 F CA -1.268 56.810 58.000 0.131 0.000 0.929 13 F CB 1.365 40.468 39.000 0.172 0.000 1.237 13 F HN 0.326 nan 8.300 nan 0.000 0.468 14 R N 1.070 121.676 120.500 0.178 0.000 2.744 14 R HA 0.510 4.848 4.340 -0.004 0.000 0.279 14 R C -1.119 175.300 176.300 0.198 0.000 0.977 14 R CA -0.922 55.216 56.100 0.063 0.000 0.906 14 R CB 1.980 32.289 30.300 0.016 0.000 1.197 14 R HN 0.591 nan 8.270 nan 0.000 0.463 15 E N 2.346 122.637 120.200 0.153 0.000 2.409 15 E HA 0.104 4.452 4.350 -0.004 0.000 0.257 15 E C 0.134 176.792 176.600 0.098 0.000 1.150 15 E CA -0.314 56.181 56.400 0.157 0.000 0.942 15 E CB 0.621 30.395 29.700 0.123 0.000 0.979 15 E HN 0.411 nan 8.360 nan 0.000 0.447 16 L N 1.874 123.152 121.223 0.093 0.000 2.417 16 L HA 0.051 4.389 4.340 -0.004 0.000 0.268 16 L C 0.810 177.702 176.870 0.038 0.000 1.158 16 L CA -0.578 54.294 54.840 0.053 0.000 0.819 16 L CB -0.069 42.024 42.059 0.055 0.000 1.112 16 L HN 0.492 nan 8.230 nan 0.000 0.458 17 N N 1.915 120.624 118.700 0.016 0.000 2.379 17 N HA 0.256 4.994 4.740 -0.004 0.000 0.260 17 N C -2.172 173.343 175.510 0.009 0.000 1.254 17 N CA -1.517 51.538 53.050 0.009 0.000 0.958 17 N CB -0.169 38.316 38.487 -0.004 0.000 1.208 17 N HN 0.189 nan 8.380 nan 0.000 0.532 18 P HA -0.224 nan 4.420 nan 0.000 0.218 18 P C 0.415 177.716 177.300 0.001 0.000 1.154 18 P CA 1.836 64.940 63.100 0.007 0.000 0.872 18 P CB 0.070 31.772 31.700 0.004 0.000 0.790 19 E N -0.499 119.694 120.200 -0.010 0.000 2.051 19 E HA -0.129 4.218 4.350 -0.004 0.000 0.189 19 E C 2.016 178.599 176.600 -0.028 0.000 0.979 19 E CA 0.804 57.192 56.400 -0.021 0.000 0.803 19 E CB -0.554 29.127 29.700 -0.032 0.000 0.761 19 E HN 0.386 nan 8.360 nan 0.000 0.451 20 E N 1.161 121.341 120.200 -0.032 0.000 2.085 20 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 20 E C 1.695 178.287 176.600 -0.014 0.000 0.994 20 E CA 1.364 57.738 56.400 -0.043 0.000 0.801 20 E CB -0.084 29.589 29.700 -0.045 0.000 0.743 20 E HN 0.157 nan 8.360 nan 0.000 0.453 21 D N 0.680 121.088 120.400 0.013 0.000 2.084 21 D HA -0.186 4.452 4.640 -0.004 0.000 0.194 21 D C 1.851 178.175 176.300 0.039 0.000 0.990 21 D CA 1.345 55.370 54.000 0.042 0.000 0.826 21 D CB -0.023 40.804 40.800 0.046 0.000 0.971 21 D HN -0.028 nan 8.370 nan 0.000 0.453 22 K N -0.397 120.017 120.400 0.022 0.000 2.077 22 K HA -0.226 4.092 4.320 -0.004 0.000 0.213 22 K C 2.016 178.627 176.600 0.017 0.000 1.051 22 K CA 1.355 57.653 56.287 0.019 0.000 0.929 22 K CB -0.389 32.114 32.500 0.006 0.000 0.715 22 K HN 0.133 nan 8.250 nan 0.000 0.451 23 L N 0.349 121.570 121.223 -0.002 0.000 2.023 23 L HA -0.085 4.253 4.340 -0.004 0.000 0.205 23 L C 2.122 178.999 176.870 0.012 0.000 1.073 23 L CA 1.364 56.194 54.840 -0.016 0.000 0.745 23 L CB -0.583 41.437 42.059 -0.065 0.000 0.900 23 L HN 0.094 nan 8.230 nan 0.000 0.435 24 V N 0.047 119.977 119.914 0.027 0.000 2.255 24 V HA -0.291 3.826 4.120 -0.004 0.000 0.247 24 V C 2.727 178.905 176.094 0.140 0.000 1.051 24 V CA 1.765 64.121 62.300 0.093 0.000 1.018 24 V CB -0.725 31.174 31.823 0.127 0.000 0.641 24 V HN 0.398 nan 8.190 nan 0.000 0.445 25 K N 0.338 120.811 120.400 0.121 0.000 2.113 25 K HA -0.174 4.143 4.320 -0.004 0.000 0.208 25 K C 2.218 178.883 176.600 0.108 0.000 1.047 25 K CA 1.707 58.065 56.287 0.119 0.000 0.928 25 K CB -1.004 31.548 32.500 0.087 0.000 0.716 25 K HN 0.521 nan 8.250 nan 0.000 0.446 26 A N 1.303 124.173 122.820 0.084 0.000 1.933 26 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 26 A C 1.691 179.337 177.584 0.102 0.000 1.175 26 A CA 1.979 54.061 52.037 0.076 0.000 0.628 26 A CB -0.504 18.525 19.000 0.049 0.000 0.814 26 A HN 0.580 nan 8.150 nan 0.000 0.444 27 N N -1.278 117.497 118.700 0.124 0.000 2.414 27 N HA 0.256 4.994 4.740 -0.004 0.000 0.177 27 N C 0.743 176.387 175.510 0.223 0.000 1.062 27 N CA 0.467 53.614 53.050 0.163 0.000 0.890 27 N CB 0.276 38.850 38.487 0.145 0.000 1.070 27 N HN 0.349 nan 8.380 nan 0.000 0.454 28 L N -0.102 121.273 121.223 0.254 0.000 3.069 28 L HA 0.425 4.763 4.340 -0.004 0.000 0.271 28 L C 1.862 178.920 176.870 0.313 0.000 1.201 28 L CA -0.266 54.774 54.840 0.334 0.000 1.015 28 L CB 0.612 42.946 42.059 0.459 0.000 1.371 28 L HN 0.123 nan 8.230 nan 0.000 0.574 29 G N 0.770 109.705 108.800 0.224 0.000 2.440 29 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.218 29 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.218 29 G C 1.714 176.705 174.900 0.152 0.000 1.154 29 G CA 1.072 46.273 45.100 0.170 0.000 0.767 29 G HN 0.430 nan 8.290 nan 0.000 0.552 30 A N 0.176 123.097 122.820 0.168 0.000 1.940 30 A HA 0.127 4.444 4.320 -0.004 0.000 0.219 30 A C 1.127 178.808 177.584 0.162 0.000 1.176 30 A CA 0.259 52.379 52.037 0.138 0.000 0.631 30 A CB -0.492 18.597 19.000 0.147 0.000 0.814 30 A HN 0.311 nan 8.150 nan 0.000 0.446 31 F N 1.030 121.032 119.950 0.086 0.000 2.571 31 F HA 0.266 4.790 4.527 -0.004 0.000 0.384 31 F C -1.541 174.259 175.800 -0.000 0.000 1.058 31 F CA -2.185 55.862 58.000 0.078 0.000 1.200 31 F CB 0.782 39.884 39.000 0.170 0.000 1.077 31 F HN 0.004 nan 8.300 nan 0.000 0.558 32 P HA -0.100 nan 4.420 nan 0.000 0.218 32 P C -0.068 176.919 177.300 -0.522 0.000 1.148 32 P CA 1.303 64.017 63.100 -0.643 0.000 0.822 32 P CB -0.056 30.995 31.700 -1.080 0.000 0.784 33 T N 0.701 114.816 114.554 -0.731 0.000 2.814 33 T HA 0.325 4.673 4.350 -0.004 0.000 0.297 33 T C 0.476 175.173 174.700 -0.004 0.000 0.956 33 T CA -0.208 61.714 62.100 -0.296 0.000 1.123 33 T CB 0.350 69.008 68.868 -0.350 0.000 0.902 33 T HN 0.133 nan 8.240 nan 0.000 0.528 34 T N 0.766 115.322 114.554 0.002 0.000 2.952 34 T HA 0.657 5.005 4.350 -0.004 0.000 0.286 34 T C -0.681 174.004 174.700 -0.024 0.000 1.024 34 T CA -0.853 61.256 62.100 0.015 0.000 1.029 34 T CB 0.773 69.672 68.868 0.051 0.000 1.094 34 T HN 0.456 nan 8.240 nan 0.000 0.515 35 Y N -0.631 119.749 120.300 0.133 0.000 2.488 35 Y HA 0.704 5.252 4.550 -0.003 0.000 0.325 35 Y C 0.100 176.038 175.900 0.063 0.000 1.204 35 Y CA -0.888 57.239 58.100 0.045 0.000 1.229 35 Y CB 1.879 40.317 38.460 -0.036 0.000 1.274 35 Y HN 0.505 nan 8.280 nan 0.000 0.493 36 V N 1.736 121.808 119.914 0.264 0.000 3.012 36 V HA 0.294 4.412 4.120 -0.004 0.000 0.307 36 V C -1.032 175.180 176.094 0.196 0.000 1.166 36 V CA -1.457 60.978 62.300 0.225 0.000 0.974 36 V CB 2.392 34.314 31.823 0.165 0.000 1.040 36 V HN 0.580 nan 8.190 nan 0.000 0.428 37 K N 3.210 123.726 120.400 0.193 0.000 2.201 37 K HA 0.554 4.871 4.320 -0.004 0.000 0.278 37 K C -1.117 175.598 176.600 0.191 0.000 1.027 37 K CA -0.533 55.833 56.287 0.132 0.000 0.909 37 K CB 1.769 34.311 32.500 0.070 0.000 1.062 37 K HN 0.402 nan 8.250 nan 0.000 0.465 38 L N 1.784 123.103 121.223 0.160 0.000 2.349 38 L HA 0.520 4.858 4.340 -0.004 0.000 0.278 38 L C 0.012 176.917 176.870 0.058 0.000 0.996 38 L CA 0.633 55.591 54.840 0.197 0.000 0.825 38 L CB 1.435 43.636 42.059 0.237 0.000 1.243 38 L HN 0.898 nan 8.230 nan 0.000 0.412 39 G N 4.960 113.774 108.800 0.024 0.000 2.728 39 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.294 39 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.294 39 G C -2.211 172.639 174.900 -0.083 0.000 1.342 39 G CA -0.261 44.738 45.100 -0.168 0.000 0.866 39 G HN 0.574 nan 8.290 nan 0.000 0.534 40 P HA 0.056 nan 4.420 nan 0.000 0.229 40 P C 1.125 178.361 177.300 -0.107 0.000 1.160 40 P CA 1.190 64.266 63.100 -0.040 0.000 0.777 40 P CB 0.048 31.759 31.700 0.017 0.000 0.814 41 K N -1.009 119.266 120.400 -0.209 0.000 2.367 41 K HA 0.291 4.608 4.320 -0.004 0.000 0.194 41 K C 1.043 177.414 176.600 -0.382 0.000 1.027 41 K CA 0.552 56.637 56.287 -0.337 0.000 1.075 41 K CB -0.195 31.976 32.500 -0.550 0.000 0.845 41 K HN 0.075 nan 8.250 nan 0.000 0.529 42 G N 1.567 110.212 108.800 -0.259 0.000 2.289 42 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.280 42 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.280 42 G C -0.620 174.199 174.900 -0.135 0.000 1.089 42 G CA -0.350 44.662 45.100 -0.147 0.000 0.939 42 G HN 0.299 nan 8.290 nan 0.000 0.499 43 Y N -0.336 119.937 120.300 -0.045 0.000 2.442 43 Y HA 0.335 4.884 4.550 -0.003 0.000 0.330 43 Y C 1.574 177.446 175.900 -0.048 0.000 1.129 43 Y CA -0.628 57.449 58.100 -0.039 0.000 1.365 43 Y CB 0.574 39.005 38.460 -0.047 0.000 1.233 43 Y HN 0.190 nan 8.280 nan 0.000 0.529 44 M N 5.657 125.315 119.600 0.098 0.000 2.251 44 M HA 0.190 4.668 4.480 -0.004 0.000 0.346 44 M C -0.467 175.835 176.300 0.003 0.000 1.499 44 M CA -0.133 55.146 55.300 -0.035 0.000 1.128 44 M CB -0.277 32.154 32.600 -0.282 0.000 1.809 44 M HN 0.457 nan 8.290 nan 0.000 0.464 45 V N 2.198 122.151 119.914 0.066 0.000 2.960 45 V HA 0.568 4.686 4.120 -0.004 0.000 0.315 45 V C -0.844 175.315 176.094 0.108 0.000 1.087 45 V CA -1.188 61.120 62.300 0.014 0.000 0.982 45 V CB 1.571 33.348 31.823 -0.077 0.000 1.039 45 V HN 0.677 nan 8.190 nan 0.000 0.437 46 Y N 0.952 121.304 120.300 0.086 0.000 2.346 46 Y HA 0.361 4.910 4.550 -0.003 0.000 0.330 46 Y C 1.910 177.816 175.900 0.010 0.000 1.178 46 Y CA 0.249 58.324 58.100 -0.043 0.000 1.331 46 Y CB 0.988 39.397 38.460 -0.085 0.000 1.253 46 Y HN 0.733 nan 8.280 nan 0.000 0.529 47 R N 2.623 123.212 120.500 0.148 0.000 2.117 47 R HA -0.161 4.177 4.340 -0.004 0.000 0.243 47 R C -1.022 175.301 176.300 0.038 0.000 1.143 47 R CA 1.648 57.778 56.100 0.050 0.000 0.968 47 R CB -1.148 29.162 30.300 0.016 0.000 0.863 47 R HN 0.521 nan 8.270 nan 0.000 0.444 48 P HA -0.163 nan 4.420 nan 0.000 0.223 48 P C 0.380 177.774 177.300 0.156 0.000 1.144 48 P CA 0.934 64.075 63.100 0.070 0.000 0.783 48 P CB -0.208 31.520 31.700 0.047 0.000 0.771 49 Y N 0.276 120.595 120.300 0.031 0.000 2.333 49 Y HA -0.140 4.407 4.550 -0.003 0.000 0.290 49 Y C 1.896 177.859 175.900 0.106 0.000 1.144 49 Y CA 1.187 59.323 58.100 0.060 0.000 1.228 49 Y CB -0.820 37.635 38.460 -0.008 0.000 0.985 49 Y HN -0.159 nan 8.280 nan 0.000 0.542 50 L N 0.799 122.025 121.223 0.005 0.000 2.083 50 L HA -0.263 4.074 4.340 -0.004 0.000 0.209 50 L C 2.604 179.366 176.870 -0.180 0.000 1.083 50 L CA 1.955 56.723 54.840 -0.120 0.000 0.752 50 L CB -0.669 41.248 42.059 -0.237 0.000 0.899 50 L HN 0.247 nan 8.230 nan 0.000 0.433 51 K N -0.580 119.747 120.400 -0.121 0.000 2.211 51 K HA -0.234 4.084 4.320 -0.004 0.000 0.204 51 K C 0.894 177.371 176.600 -0.206 0.000 1.047 51 K CA 2.083 58.292 56.287 -0.129 0.000 0.935 51 K CB -0.236 32.212 32.500 -0.086 0.000 0.728 51 K HN 0.181 nan 8.250 nan 0.000 0.452 52 D N -0.339 119.893 120.400 -0.280 0.000 2.431 52 D HA 0.279 4.917 4.640 -0.004 0.000 0.213 52 D C 1.338 177.363 176.300 -0.458 0.000 1.130 52 D CA 0.218 54.001 54.000 -0.363 0.000 0.834 52 D CB 0.695 41.196 40.800 -0.499 0.000 0.985 52 D HN 0.298 nan 8.370 nan 0.000 0.504 53 A N 0.443 122.899 122.820 -0.606 0.000 1.873 53 A HA 0.035 4.352 4.320 -0.004 0.000 0.215 53 A C 2.265 179.376 177.584 -0.788 0.000 1.186 53 A CA 1.690 53.299 52.037 -0.714 0.000 0.616 53 A CB -0.712 17.901 19.000 -0.646 0.000 0.823 53 A HN 0.260 nan 8.150 nan 0.000 0.442 54 A N -0.152 122.195 122.820 -0.787 0.000 2.015 54 A HA -0.143 4.175 4.320 -0.004 0.000 0.219 54 A C 1.894 179.426 177.584 -0.088 0.000 1.163 54 A CA 1.703 53.487 52.037 -0.423 0.000 0.646 54 A CB -0.529 18.337 19.000 -0.223 0.000 0.806 54 A HN 0.531 nan 8.150 nan 0.000 0.448 55 N N 0.163 118.789 118.700 -0.123 0.000 2.171 55 N HA -0.029 4.708 4.740 -0.004 0.000 0.184 55 N C 1.591 177.119 175.510 0.031 0.000 1.021 55 N CA 1.354 54.377 53.050 -0.046 0.000 0.854 55 N CB -0.401 38.024 38.487 -0.104 0.000 0.994 55 N HN 0.542 nan 8.380 nan 0.000 0.426 56 I N -0.129 120.470 120.570 0.048 0.000 2.226 56 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 56 I C 2.047 178.301 176.117 0.227 0.000 1.100 56 I CA 1.009 62.405 61.300 0.160 0.000 1.374 56 I CB -0.328 37.817 38.000 0.241 0.000 1.057 56 I HN 0.077 nan 8.210 nan 0.000 0.413 57 Y N 1.820 122.223 120.300 0.172 0.000 2.193 57 Y HA -0.230 4.317 4.550 -0.005 0.000 0.285 57 Y C 1.799 177.791 175.900 0.154 0.000 1.166 57 Y CA 1.675 59.922 58.100 0.245 0.000 1.181 57 Y CB -0.161 38.555 38.460 0.427 0.000 0.976 57 Y HN 0.219 nan 8.280 nan 0.000 0.520 58 N N 0.737 119.560 118.700 0.205 0.000 2.321 58 N HA 0.125 4.863 4.740 -0.004 0.000 0.242 58 N C -0.384 175.164 175.510 0.063 0.000 1.141 58 N CA 0.073 53.189 53.050 0.109 0.000 0.864 58 N CB -0.007 38.565 38.487 0.141 0.000 1.100 58 N HN 0.399 nan 8.380 nan 0.000 0.510 59 M N 0.371 120.011 119.600 0.066 0.000 2.246 59 M HA 0.363 4.840 4.480 -0.004 0.000 0.350 59 M C -2.586 173.746 176.300 0.053 0.000 1.406 59 M CA -1.048 54.292 55.300 0.066 0.000 1.089 59 M CB -0.129 32.534 32.600 0.106 0.000 1.782 59 M HN -0.285 nan 8.290 nan 0.000 0.457 60 P HA 0.222 nan 4.420 nan 0.000 0.267 60 P C -1.103 176.230 177.300 0.055 0.000 1.209 60 P CA 0.179 63.301 63.100 0.037 0.000 0.763 60 P CB 0.467 32.183 31.700 0.026 0.000 0.816 61 L N 4.083 125.335 121.223 0.049 0.000 2.322 61 L HA 0.640 4.978 4.340 -0.004 0.000 0.269 61 L C 0.698 177.593 176.870 0.042 0.000 1.012 61 L CA -0.994 53.889 54.840 0.072 0.000 0.815 61 L CB 1.789 43.891 42.059 0.072 0.000 1.295 61 L HN 0.255 nan 8.230 nan 0.000 0.438 62 R N 0.890 121.416 120.500 0.044 0.000 2.750 62 R HA 0.357 4.695 4.340 -0.004 0.000 0.281 62 R C -2.258 174.041 176.300 -0.001 0.000 0.972 62 R CA -1.793 54.313 56.100 0.010 0.000 0.912 62 R CB 1.619 31.917 30.300 -0.004 0.000 1.187 62 R HN 0.237 nan 8.270 nan 0.000 0.464 63 P HA -0.099 nan 4.420 nan 0.000 0.228 63 P C 0.790 178.057 177.300 -0.055 0.000 1.151 63 P CA 1.159 64.240 63.100 -0.032 0.000 0.770 63 P CB 0.222 31.901 31.700 -0.034 0.000 0.786 64 T N -5.917 108.595 114.554 -0.071 0.000 3.069 64 T HA 0.119 4.467 4.350 -0.004 0.000 0.252 64 T C 0.377 174.973 174.700 -0.173 0.000 1.053 64 T CA -0.356 61.671 62.100 -0.123 0.000 0.964 64 T CB -0.550 68.241 68.868 -0.129 0.000 1.005 64 T HN -0.091 nan 8.240 nan 0.000 0.532 65 D N 2.221 122.563 120.400 -0.097 0.000 2.458 65 D HA 0.310 4.947 4.640 -0.004 0.000 0.243 65 D C -0.351 175.915 176.300 -0.056 0.000 1.146 65 D CA 0.120 54.069 54.000 -0.085 0.000 0.877 65 D CB 1.148 42.011 40.800 0.105 0.000 1.176 65 D HN 0.118 nan 8.370 nan 0.000 0.461 66 V N 3.394 123.194 119.914 -0.190 0.000 2.495 66 V HA 0.404 4.522 4.120 -0.004 0.000 0.298 66 V C -0.315 175.844 176.094 0.109 0.000 1.031 66 V CA -0.824 61.466 62.300 -0.016 0.000 0.871 66 V CB 1.107 32.847 31.823 -0.137 0.000 0.988 66 V HN 0.293 nan 8.190 nan 0.000 0.432 67 F N 2.898 122.928 119.950 0.132 0.000 2.469 67 F HA 0.659 5.184 4.527 -0.003 0.000 0.332 67 F C 0.073 176.025 175.800 0.253 0.000 1.103 67 F CA -0.727 57.392 58.000 0.197 0.000 0.979 67 F CB 2.126 41.224 39.000 0.164 0.000 1.137 67 F HN 0.167 nan 8.300 nan 0.000 0.463 68 V N 3.587 123.751 119.914 0.417 0.000 2.378 68 V HA 0.806 4.924 4.120 -0.004 0.000 0.288 68 V C -0.173 176.050 176.094 0.215 0.000 1.016 68 V CA -0.575 61.905 62.300 0.300 0.000 0.840 68 V CB 0.976 32.949 31.823 0.249 0.000 0.994 68 V HN 0.897 nan 8.190 nan 0.000 0.431 69 A N 4.225 127.166 122.820 0.202 0.000 2.387 69 A HA 1.082 5.400 4.320 -0.004 0.000 0.303 69 A C -0.259 177.292 177.584 -0.056 0.000 1.145 69 A CA -0.129 52.029 52.037 0.202 0.000 0.801 69 A CB 2.120 21.373 19.000 0.422 0.000 1.342 69 A HN 1.589 nan 8.150 nan 0.000 0.440 70 S N -1.191 114.495 115.700 -0.023 0.000 2.751 70 S HA 0.337 4.804 4.470 -0.004 0.000 0.289 70 S C -1.111 173.485 174.600 -0.005 0.000 0.965 70 S CA -0.716 57.277 58.200 -0.345 0.000 0.855 70 S CB -0.552 62.544 63.200 -0.175 0.000 1.068 70 S HN 1.652 nan 8.310 nan 0.000 0.462 71 Y N 3.664 123.713 120.300 -0.418 0.000 2.597 71 Y HA 0.273 4.821 4.550 -0.003 0.000 0.336 71 Y C 1.118 176.950 175.900 -0.114 0.000 1.216 71 Y CA 0.798 58.633 58.100 -0.443 0.000 1.463 71 Y CB 0.668 38.942 38.460 -0.311 0.000 1.303 71 Y HN 0.917 nan 8.280 nan 0.000 0.576 72 Q N 5.081 124.344 119.800 -0.895 0.000 2.469 72 Q HA 0.057 4.394 4.340 -0.004 0.000 0.279 72 Q C -0.139 175.733 176.000 -0.213 0.000 1.097 72 Q CA -0.161 55.155 55.803 -0.812 0.000 0.951 72 Q CB 0.400 28.509 28.738 -1.049 0.000 1.297 72 Q HN 0.826 nan 8.270 nan 0.000 0.465 73 R N 0.343 120.724 120.500 -0.198 0.000 3.770 73 R HA -0.142 4.195 4.340 -0.004 0.000 0.305 73 R C -0.060 176.162 176.300 -0.129 0.000 1.184 73 R CA 1.063 57.064 56.100 -0.165 0.000 0.823 73 R CB -2.925 27.279 30.300 -0.161 0.000 1.285 73 R HN 0.791 nan 8.270 nan 0.000 0.499 74 S N -1.157 114.511 115.700 -0.052 0.000 2.524 74 S HA 0.349 4.816 4.470 -0.004 0.000 0.215 74 S C 1.236 175.862 174.600 0.042 0.000 0.986 74 S CA 0.490 58.677 58.200 -0.021 0.000 0.911 74 S CB 1.448 64.674 63.200 0.043 0.000 0.805 74 S HN 0.786 nan 8.310 nan 0.000 0.501 75 G N 1.225 110.062 108.800 0.062 0.000 2.155 75 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.130 75 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.130 75 G C 0.616 175.622 174.900 0.177 0.000 1.027 75 G CA 0.176 45.430 45.100 0.256 0.000 0.705 75 G HN 0.332 nan 8.290 nan 0.000 0.496 76 T N 1.007 115.617 114.554 0.093 0.000 2.607 76 T HA -0.172 4.176 4.350 -0.004 0.000 0.267 76 T C 2.568 177.287 174.700 0.032 0.000 1.049 76 T CA 2.472 64.600 62.100 0.046 0.000 1.162 76 T CB -0.632 68.255 68.868 0.032 0.000 0.863 76 T HN 0.416 nan 8.240 nan 0.000 0.424 77 T N 2.777 117.384 114.554 0.089 0.000 2.684 77 T HA -0.109 4.239 4.350 -0.004 0.000 0.267 77 T C 2.117 176.919 174.700 0.170 0.000 1.036 77 T CA 1.515 63.711 62.100 0.160 0.000 1.148 77 T CB -0.541 68.526 68.868 0.330 0.000 0.863 77 T HN 0.329 nan 8.240 nan 0.000 0.436 78 M N 1.048 120.678 119.600 0.050 0.000 2.110 78 M HA -0.168 4.310 4.480 -0.004 0.000 0.257 78 M C 2.640 178.846 176.300 -0.157 0.000 1.071 78 M CA 1.925 57.077 55.300 -0.248 0.000 1.096 78 M CB -1.326 31.008 32.600 -0.442 0.000 1.300 78 M HN 0.250 nan 8.290 nan 0.000 0.411 79 T N 0.121 114.652 114.554 -0.039 0.000 2.622 79 T HA -0.206 4.141 4.350 -0.004 0.000 0.266 79 T C 1.805 176.584 174.700 0.131 0.000 1.047 79 T CA 1.569 63.728 62.100 0.100 0.000 1.159 79 T CB -0.515 68.475 68.868 0.204 0.000 0.863 79 T HN 0.433 nan 8.240 nan 0.000 0.422 80 Q N 0.366 120.197 119.800 0.051 0.000 2.103 80 Q HA -0.284 4.053 4.340 -0.004 0.000 0.213 80 Q C 2.459 178.583 176.000 0.207 0.000 1.008 80 Q CA 2.097 57.877 55.803 -0.038 0.000 0.879 80 Q CB -0.268 28.134 28.738 -0.559 0.000 0.946 80 Q HN 0.459 nan 8.270 nan 0.000 0.413 81 E N 0.652 120.955 120.200 0.170 0.000 2.031 81 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 81 E C 1.849 178.608 176.600 0.265 0.000 0.994 81 E CA 1.147 57.707 56.400 0.266 0.000 0.800 81 E CB -0.322 29.619 29.700 0.401 0.000 0.752 81 E HN 0.309 nan 8.360 nan 0.000 0.447 82 L N -0.431 120.901 121.223 0.181 0.000 1.970 82 L HA -0.220 4.118 4.340 -0.004 0.000 0.212 82 L C 2.515 179.513 176.870 0.212 0.000 1.071 82 L CA 1.411 56.347 54.840 0.161 0.000 0.751 82 L CB -0.709 41.417 42.059 0.112 0.000 0.889 82 L HN 0.113 nan 8.230 nan 0.000 0.432 83 V N -1.260 118.827 119.914 0.287 0.000 2.287 83 V HA -0.332 3.786 4.120 -0.004 0.000 0.248 83 V C 2.070 178.378 176.094 0.357 0.000 1.053 83 V CA 2.218 64.728 62.300 0.349 0.000 1.027 83 V CB -0.664 31.440 31.823 0.468 0.000 0.646 83 V HN 0.588 nan 8.190 nan 0.000 0.447 84 W N 0.134 121.543 121.300 0.182 0.000 2.354 84 W HA -0.158 4.500 4.660 -0.004 0.000 0.315 84 W C 2.279 178.725 176.519 -0.121 0.000 1.206 84 W CA 1.665 58.939 57.345 -0.118 0.000 1.290 84 W CB -0.226 29.115 29.460 -0.197 0.000 1.152 84 W HN 0.120 nan 8.180 nan 0.000 0.489 85 L N -0.022 121.364 121.223 0.271 0.000 2.046 85 L HA -0.256 4.082 4.340 -0.004 0.000 0.208 85 L C 2.353 179.144 176.870 -0.132 0.000 1.077 85 L CA 1.517 56.364 54.840 0.013 0.000 0.747 85 L CB -0.810 41.162 42.059 -0.146 0.000 0.896 85 L HN 0.024 nan 8.230 nan 0.000 0.432 86 I N -0.633 119.917 120.570 -0.032 0.000 2.127 86 I HA -0.277 3.891 4.170 -0.004 0.000 0.241 86 I C 2.482 178.563 176.117 -0.061 0.000 1.075 86 I CA 1.236 62.523 61.300 -0.022 0.000 1.334 86 I CB -0.370 37.666 38.000 0.059 0.000 1.040 86 I HN 0.246 nan 8.210 nan 0.000 0.405 87 E N 0.548 120.719 120.200 -0.048 0.000 2.265 87 E HA -0.143 4.205 4.350 -0.004 0.000 0.196 87 E C 0.863 177.338 176.600 -0.208 0.000 0.996 87 E CA 0.822 57.178 56.400 -0.074 0.000 0.832 87 E CB -0.348 29.394 29.700 0.071 0.000 0.756 87 E HN 0.539 nan 8.360 nan 0.000 0.491 88 N N 1.514 119.989 118.700 -0.375 0.000 2.321 88 N HA -0.017 4.721 4.740 -0.004 0.000 0.242 88 N C -0.868 174.477 175.510 -0.275 0.000 1.141 88 N CA 0.027 52.797 53.050 -0.466 0.000 0.864 88 N CB 0.599 38.472 38.487 -1.024 0.000 1.100 88 N HN -0.031 nan 8.380 nan 0.000 0.510 89 D N 0.842 121.130 120.400 -0.188 0.000 2.697 89 D HA -0.198 4.439 4.640 -0.004 0.000 0.238 89 D C 0.402 176.614 176.300 -0.147 0.000 1.152 89 D CA 0.318 54.242 54.000 -0.125 0.000 0.666 89 D CB -1.362 39.386 40.800 -0.086 0.000 1.037 89 D HN 0.273 nan 8.370 nan 0.000 0.423 90 L N -1.455 119.629 121.223 -0.232 0.000 3.851 90 L HA -0.280 4.057 4.340 -0.004 0.000 0.438 90 L C 0.859 177.471 176.870 -0.429 0.000 1.171 90 L CA 0.837 55.417 54.840 -0.433 0.000 0.895 90 L CB -1.261 40.668 42.059 -0.216 0.000 1.800 90 L HN 0.352 nan 8.230 nan 0.000 0.960 91 N N -0.048 118.501 118.700 -0.252 0.000 2.819 91 N HA 0.071 4.809 4.740 -0.004 0.000 0.284 91 N C 1.178 176.662 175.510 -0.044 0.000 1.196 91 N CA 0.121 53.127 53.050 -0.073 0.000 1.114 91 N CB 0.050 38.535 38.487 -0.004 0.000 1.437 91 N HN 0.295 nan 8.380 nan 0.000 0.518 92 F N 1.137 121.109 119.950 0.036 0.000 2.095 92 F HA -0.206 4.319 4.527 -0.004 0.000 0.298 92 F C 2.285 178.094 175.800 0.015 0.000 1.104 92 F CA 1.069 59.066 58.000 -0.004 0.000 1.232 92 F CB -0.168 38.804 39.000 -0.046 0.000 0.987 92 F HN 0.357 nan 8.300 nan 0.000 0.475 93 E N 0.646 120.968 120.200 0.204 0.000 2.108 93 E HA -0.272 4.075 4.350 -0.004 0.000 0.203 93 E C 2.134 178.770 176.600 0.059 0.000 1.022 93 E CA 1.706 58.170 56.400 0.106 0.000 0.823 93 E CB -0.566 29.185 29.700 0.085 0.000 0.744 93 E HN 0.294 nan 8.360 nan 0.000 0.456 94 A N -0.171 122.703 122.820 0.090 0.000 2.066 94 A HA 0.156 4.474 4.320 -0.004 0.000 0.218 94 A C 2.194 179.744 177.584 -0.057 0.000 1.157 94 A CA 1.365 53.455 52.037 0.088 0.000 0.670 94 A CB -0.438 18.696 19.000 0.223 0.000 0.804 94 A HN 0.305 nan 8.150 nan 0.000 0.453 95 A N -0.152 122.618 122.820 -0.083 0.000 2.206 95 A HA 0.021 4.338 4.320 -0.004 0.000 0.211 95 A C 1.793 179.213 177.584 -0.274 0.000 1.158 95 A CA 0.999 52.806 52.037 -0.382 0.000 0.761 95 A CB -0.329 18.594 19.000 -0.128 0.000 0.801 95 A HN 0.506 nan 8.150 nan 0.000 0.473 96 K N 0.603 120.908 120.400 -0.158 0.000 2.439 96 K HA -0.028 4.290 4.320 -0.004 0.000 0.197 96 K C 0.771 177.209 176.600 -0.270 0.000 1.041 96 K CA 0.865 57.058 56.287 -0.157 0.000 0.970 96 K CB -0.268 32.175 32.500 -0.095 0.000 0.773 96 K HN 0.680 nan 8.250 nan 0.000 0.479 97 T N -1.595 112.778 114.554 -0.301 0.000 2.860 97 T HA 0.054 4.401 4.350 -0.004 0.000 0.299 97 T C 0.226 174.724 174.700 -0.338 0.000 1.045 97 T CA -0.613 61.276 62.100 -0.351 0.000 1.071 97 T CB 0.205 68.924 68.868 -0.248 0.000 0.985 97 T HN 0.036 nan 8.240 nan 0.000 0.537 98 Y N 2.019 122.211 120.300 -0.180 0.000 2.805 98 Y HA 0.013 4.561 4.550 -0.004 0.000 0.331 98 Y C 1.935 177.708 175.900 -0.211 0.000 1.241 98 Y CA -0.660 57.325 58.100 -0.193 0.000 1.546 98 Y CB 0.223 38.586 38.460 -0.162 0.000 1.248 98 Y HN 0.693 nan 8.280 nan 0.000 0.559 99 M N 2.624 122.186 119.600 -0.063 0.000 2.124 99 M HA -0.363 4.114 4.480 -0.004 0.000 0.253 99 M C 2.160 178.454 176.300 -0.011 0.000 1.077 99 M CA 2.507 57.751 55.300 -0.093 0.000 1.085 99 M CB -0.588 31.934 32.600 -0.129 0.000 1.320 99 M HN 0.740 nan 8.290 nan 0.000 0.404 100 S N -1.016 114.668 115.700 -0.028 0.000 2.419 100 S HA -0.119 4.349 4.470 -0.004 0.000 0.235 100 S C 1.679 176.294 174.600 0.025 0.000 1.019 100 S CA 1.234 59.425 58.200 -0.016 0.000 0.982 100 S CB -0.581 62.553 63.200 -0.111 0.000 0.789 100 S HN 0.473 nan 8.310 nan 0.000 0.490 101 L N 0.511 121.752 121.223 0.030 0.000 2.477 101 L HA 0.359 4.696 4.340 -0.004 0.000 0.220 101 L C 2.427 179.321 176.870 0.040 0.000 1.106 101 L CA 0.831 55.690 54.840 0.033 0.000 0.851 101 L CB -0.315 41.769 42.059 0.042 0.000 0.994 101 L HN 0.170 nan 8.230 nan 0.000 0.462 102 R N -2.443 118.063 120.500 0.010 0.000 2.189 102 R HA 0.115 4.452 4.340 -0.004 0.000 0.203 102 R C -0.287 176.075 176.300 0.104 0.000 1.012 102 R CA 0.311 56.391 56.100 -0.034 0.000 1.015 102 R CB 0.357 30.398 30.300 -0.431 0.000 0.938 102 R HN 0.085 nan 8.270 nan 0.000 0.472 103 Y N -0.238 120.093 120.300 0.051 0.000 2.509 103 Y HA 0.406 4.954 4.550 -0.004 0.000 0.341 103 Y C 0.041 176.027 175.900 0.144 0.000 1.038 103 Y CA -1.089 57.096 58.100 0.141 0.000 1.089 103 Y CB 1.292 39.813 38.460 0.102 0.000 1.241 103 Y HN -0.202 nan 8.280 nan 0.000 0.468 104 I N 2.241 122.986 120.570 0.291 0.000 2.353 104 I HA 0.118 4.286 4.170 -0.004 0.000 0.293 104 I C -0.749 175.573 176.117 0.341 0.000 0.992 104 I CA -0.517 60.951 61.300 0.279 0.000 1.268 104 I CB 0.871 38.982 38.000 0.185 0.000 1.387 104 I HN 0.583 nan 8.210 nan 0.000 0.478 105 Y N 7.245 127.676 120.300 0.218 0.000 2.802 105 Y HA 0.083 4.631 4.550 -0.004 0.000 0.330 105 Y C 1.156 177.198 175.900 0.236 0.000 1.193 105 Y CA -0.897 57.322 58.100 0.198 0.000 1.427 105 Y CB 0.729 39.305 38.460 0.194 0.000 1.357 105 Y HN 0.651 nan 8.280 nan 0.000 0.501 106 L N 3.636 125.140 121.223 0.469 0.000 2.030 106 L HA -0.311 4.027 4.340 -0.004 0.000 0.222 106 L C 1.728 178.880 176.870 0.470 0.000 1.082 106 L CA 2.613 57.691 54.840 0.396 0.000 0.785 106 L CB -0.285 42.005 42.059 0.384 0.000 0.895 106 L HN 0.753 nan 8.230 nan 0.000 0.439 107 D N -2.708 117.925 120.400 0.388 0.000 2.440 107 D HA 0.111 4.748 4.640 -0.004 0.000 0.216 107 D C 1.838 177.950 176.300 -0.313 0.000 1.150 107 D CA 0.638 54.745 54.000 0.179 0.000 0.832 107 D CB -0.490 40.461 40.800 0.251 0.000 0.992 107 D HN 0.368 nan 8.370 nan 0.000 0.502 108 G N 1.367 109.704 108.800 -0.772 0.000 2.432 108 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.219 108 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.219 108 G C 1.315 175.980 174.900 -0.391 0.000 1.135 108 G CA 0.831 45.216 45.100 -1.191 0.000 0.767 108 G HN 0.408 nan 8.290 nan 0.000 0.550 109 F N 1.335 121.178 119.950 -0.179 0.000 2.202 109 F HA -0.084 4.441 4.527 -0.004 0.000 0.301 109 F C 2.489 178.284 175.800 -0.008 0.000 1.082 109 F CA 1.381 59.336 58.000 -0.074 0.000 1.313 109 F CB -0.532 38.426 39.000 -0.071 0.000 1.024 109 F HN 0.242 nan 8.300 nan 0.000 0.495 110 M N 0.313 119.369 119.600 -0.906 0.000 2.460 110 M HA -0.002 4.476 4.480 -0.004 0.000 0.263 110 M C 1.944 178.126 176.300 -0.196 0.000 1.071 110 M CA 1.532 56.468 55.300 -0.607 0.000 1.096 110 M CB -0.745 31.571 32.600 -0.472 0.000 1.408 110 M HN 0.376 nan 8.290 nan 0.000 0.463 111 I N -0.144 120.296 120.570 -0.215 0.000 2.928 111 I HA -0.043 4.125 4.170 -0.004 0.000 0.266 111 I C -0.129 175.867 176.117 -0.202 0.000 1.234 111 I CA 0.456 61.526 61.300 -0.384 0.000 1.483 111 I CB 0.295 38.174 38.000 -0.202 0.000 1.097 111 I HN 0.395 nan 8.210 nan 0.000 0.455 112 Y N 0.890 121.041 120.300 -0.248 0.000 2.364 112 Y HA 0.403 4.950 4.550 -0.004 0.000 0.340 112 Y C -0.971 174.845 175.900 -0.139 0.000 0.975 112 Y CA -1.472 56.443 58.100 -0.310 0.000 1.089 112 Y CB 0.902 39.134 38.460 -0.380 0.000 1.192 112 Y HN -0.062 nan 8.280 nan 0.000 0.454 113 D N 8.404 128.431 120.400 -0.621 0.000 2.460 113 D HA 0.338 4.975 4.640 -0.004 0.000 0.232 113 D C -2.209 173.649 176.300 -0.737 0.000 1.079 113 D CA -2.585 51.126 54.000 -0.481 0.000 0.864 113 D CB 2.033 42.709 40.800 -0.206 0.000 1.048 113 D HN 0.346 nan 8.370 nan 0.000 0.523 114 P HA -0.113 nan 4.420 nan 0.000 0.223 114 P C 0.988 178.167 177.300 -0.201 0.000 1.144 114 P CA 0.696 63.520 63.100 -0.461 0.000 0.783 114 P CB 0.340 31.950 31.700 -0.150 0.000 0.771 115 E N 0.071 120.164 120.200 -0.178 0.000 2.338 115 E HA -0.129 4.218 4.350 -0.004 0.000 0.197 115 E C 0.802 177.347 176.600 -0.092 0.000 1.007 115 E CA 0.801 57.139 56.400 -0.103 0.000 0.849 115 E CB -0.057 29.587 29.700 -0.092 0.000 0.774 115 E HN 0.214 nan 8.360 nan 0.000 0.506 116 K N -0.133 120.201 120.400 -0.110 0.000 2.537 116 K HA 0.074 4.391 4.320 -0.004 0.000 0.206 116 K C 1.149 177.776 176.600 0.045 0.000 1.041 116 K CA -0.194 56.032 56.287 -0.101 0.000 1.090 116 K CB 0.540 32.894 32.500 -0.243 0.000 0.833 116 K HN 0.045 nan 8.250 nan 0.000 0.493 117 Q N 1.689 121.573 119.800 0.141 0.000 2.156 117 Q HA -0.278 4.060 4.340 -0.004 0.000 0.211 117 Q C 0.893 177.063 176.000 0.283 0.000 0.995 117 Q CA 1.960 57.970 55.803 0.344 0.000 0.877 117 Q CB 0.132 29.017 28.738 0.246 0.000 0.920 117 Q HN 0.259 nan 8.270 nan 0.000 0.416 118 E N 0.190 120.460 120.200 0.118 0.000 2.267 118 E HA -0.191 4.156 4.350 -0.004 0.000 0.197 118 E C 1.474 178.091 176.600 0.028 0.000 0.998 118 E CA 1.454 57.894 56.400 0.068 0.000 0.830 118 E CB 0.081 29.790 29.700 0.014 0.000 0.751 118 E HN 0.485 nan 8.360 nan 0.000 0.491 119 E N -1.280 118.884 120.200 -0.060 0.000 2.276 119 E HA -0.039 4.309 4.350 -0.004 0.000 0.193 119 E C 1.183 177.670 176.600 -0.188 0.000 0.983 119 E CA 0.178 56.456 56.400 -0.203 0.000 0.861 119 E CB 0.097 29.557 29.700 -0.400 0.000 0.817 119 E HN 0.392 nan 8.360 nan 0.000 0.485 120 Y N 1.629 121.965 120.300 0.060 0.000 2.373 120 Y HA -0.142 4.406 4.550 -0.004 0.000 0.293 120 Y C 1.991 177.953 175.900 0.103 0.000 1.129 120 Y CA 1.120 59.288 58.100 0.112 0.000 1.226 120 Y CB -0.204 38.381 38.460 0.208 0.000 1.000 120 Y HN 0.170 nan 8.280 nan 0.000 0.549 121 N N -0.681 118.134 118.700 0.192 0.000 2.494 121 N HA -0.112 4.626 4.740 -0.004 0.000 0.182 121 N C 0.639 176.109 175.510 -0.066 0.000 1.076 121 N CA 1.180 54.219 53.050 -0.020 0.000 0.908 121 N CB -0.495 37.893 38.487 -0.165 0.000 0.967 121 N HN 0.212 nan 8.380 nan 0.000 0.449 122 D N 0.851 121.230 120.400 -0.035 0.000 2.269 122 D HA -0.039 4.599 4.640 -0.004 0.000 0.208 122 D C 1.795 178.053 176.300 -0.069 0.000 0.963 122 D CA 0.548 54.514 54.000 -0.057 0.000 0.864 122 D CB -0.168 40.601 40.800 -0.052 0.000 0.936 122 D HN 0.630 nan 8.370 nan 0.000 0.505 123 I N -2.101 118.435 120.570 -0.056 0.000 3.111 123 I HA 0.035 4.203 4.170 -0.004 0.000 0.272 123 I C 0.177 176.109 176.117 -0.308 0.000 1.268 123 I CA 0.185 61.446 61.300 -0.065 0.000 1.467 123 I CB -0.264 37.796 38.000 0.101 0.000 1.087 123 I HN -0.218 nan 8.210 nan 0.000 0.467 124 L N 1.776 122.781 121.223 -0.364 0.000 2.312 124 L HA 0.364 4.702 4.340 -0.004 0.000 0.281 124 L C -1.211 175.469 176.870 -0.316 0.000 1.070 124 L CA -1.787 52.716 54.840 -0.561 0.000 0.805 124 L CB 0.336 42.154 42.059 -0.402 0.000 1.174 124 L HN -0.210 nan 8.230 nan 0.000 0.434 125 P HA -0.166 nan 4.420 nan 0.000 0.216 125 P C -0.406 176.840 177.300 -0.090 0.000 1.157 125 P CA 1.526 64.565 63.100 -0.102 0.000 0.880 125 P CB 0.098 31.785 31.700 -0.022 0.000 0.791 126 N N -1.689 116.949 118.700 -0.104 0.000 2.746 126 N HA 0.187 4.924 4.740 -0.004 0.000 0.250 126 N C -2.339 173.099 175.510 -0.120 0.000 1.146 126 N CA -1.356 51.642 53.050 -0.087 0.000 0.828 126 N CB 1.254 39.707 38.487 -0.056 0.000 1.158 126 N HN 0.031 nan 8.380 nan 0.000 0.519 127 P HA -0.211 nan 4.420 nan 0.000 0.219 127 P C 1.024 178.237 177.300 -0.144 0.000 1.146 127 P CA 1.093 64.095 63.100 -0.164 0.000 0.808 127 P CB 0.226 31.848 31.700 -0.130 0.000 0.779 128 E N -1.055 119.086 120.200 -0.098 0.000 2.416 128 E HA -0.031 4.317 4.350 -0.004 0.000 0.189 128 E C 0.385 176.944 176.600 -0.068 0.000 1.091 128 E CA 0.466 56.821 56.400 -0.074 0.000 0.889 128 E CB -0.765 28.904 29.700 -0.052 0.000 1.015 128 E HN 0.162 nan 8.360 nan 0.000 0.479 129 N N 0.028 118.677 118.700 -0.085 0.000 2.193 129 N HA 0.208 4.945 4.740 -0.004 0.000 0.210 129 N C 0.246 175.710 175.510 -0.078 0.000 1.215 129 N CA -0.164 52.846 53.050 -0.066 0.000 0.901 129 N CB 0.533 38.988 38.487 -0.053 0.000 1.060 129 N HN 0.106 nan 8.380 nan 0.000 0.508 130 L N 1.051 122.198 121.223 -0.126 0.000 2.516 130 L HA -0.011 4.327 4.340 -0.004 0.000 0.288 130 L C 0.644 177.466 176.870 -0.079 0.000 1.246 130 L CA 0.411 55.160 54.840 -0.150 0.000 0.844 130 L CB 0.287 42.155 42.059 -0.319 0.000 1.106 130 L HN 0.051 nan 8.230 nan 0.000 0.509 131 D N 2.696 123.070 120.400 -0.043 0.000 2.380 131 D HA 0.110 4.747 4.640 -0.004 0.000 0.230 131 D C 0.694 177.011 176.300 0.028 0.000 1.154 131 D CA -0.338 53.657 54.000 -0.008 0.000 0.859 131 D CB 1.133 41.933 40.800 -0.001 0.000 1.045 131 D HN 0.374 nan 8.370 nan 0.000 0.495 132 M N 2.342 121.960 119.600 0.029 0.000 2.254 132 M HA -0.066 4.412 4.480 -0.004 0.000 0.265 132 M C 1.762 178.105 176.300 0.071 0.000 1.066 132 M CA 0.844 56.193 55.300 0.081 0.000 1.123 132 M CB -0.647 31.988 32.600 0.057 0.000 1.388 132 M HN 0.539 nan 8.290 nan 0.000 0.425 133 E N 0.655 120.874 120.200 0.031 0.000 2.058 133 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 133 E C 2.150 178.748 176.600 -0.002 0.000 0.997 133 E CA 1.402 57.809 56.400 0.011 0.000 0.801 133 E CB 0.179 29.881 29.700 0.004 0.000 0.746 133 E HN 0.443 nan 8.360 nan 0.000 0.450 134 R N -0.810 119.692 120.500 0.003 0.000 2.062 134 R HA -0.130 4.207 4.340 -0.004 0.000 0.229 134 R C 2.452 178.726 176.300 -0.043 0.000 1.128 134 R CA 1.343 57.426 56.100 -0.028 0.000 0.960 134 R CB -0.570 29.715 30.300 -0.025 0.000 0.855 134 R HN 0.322 nan 8.270 nan 0.000 0.432 135 Y N 1.844 122.068 120.300 -0.126 0.000 2.181 135 Y HA -0.136 4.411 4.550 -0.004 0.000 0.288 135 Y C 1.926 177.730 175.900 -0.160 0.000 1.146 135 Y CA 1.381 59.387 58.100 -0.157 0.000 1.164 135 Y CB -0.240 38.149 38.460 -0.119 0.000 0.982 135 Y HN -0.080 nan 8.280 nan 0.000 0.515 136 L N -0.333 120.801 121.223 -0.148 0.000 2.141 136 L HA -0.101 4.236 4.340 -0.004 0.000 0.209 136 L C 2.727 179.466 176.870 -0.219 0.000 1.094 136 L CA 1.054 55.758 54.840 -0.227 0.000 0.763 136 L CB -1.151 40.873 42.059 -0.058 0.000 0.908 136 L HN 0.418 nan 8.230 nan 0.000 0.437 137 G N 0.153 108.862 108.800 -0.152 0.000 2.440 137 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.218 137 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.218 137 G C 1.542 176.340 174.900 -0.170 0.000 1.154 137 G CA 0.300 45.327 45.100 -0.122 0.000 0.767 137 G HN 0.109 nan 8.290 nan 0.000 0.552 138 L N 0.482 121.541 121.223 -0.274 0.000 2.046 138 L HA 0.082 4.420 4.340 -0.004 0.000 0.208 138 L C 2.922 179.548 176.870 -0.405 0.000 1.077 138 L CA 1.226 55.868 54.840 -0.331 0.000 0.747 138 L CB -0.928 40.860 42.059 -0.452 0.000 0.896 138 L HN 0.234 nan 8.230 nan 0.000 0.432 139 L N -1.051 119.808 121.223 -0.606 0.000 2.141 139 L HA -0.201 4.136 4.340 -0.004 0.000 0.209 139 L C 2.416 178.981 176.870 -0.508 0.000 1.094 139 L CA 1.051 55.357 54.840 -0.890 0.000 0.763 139 L CB -0.356 41.133 42.059 -0.950 0.000 0.908 139 L HN 0.342 nan 8.230 nan 0.000 0.437 140 E N -0.380 119.666 120.200 -0.257 0.000 2.106 140 E HA -0.256 4.092 4.350 -0.004 0.000 0.192 140 E C 2.168 178.734 176.600 -0.056 0.000 0.984 140 E CA 1.015 57.353 56.400 -0.104 0.000 0.806 140 E CB -0.074 29.589 29.700 -0.060 0.000 0.750 140 E HN 0.388 nan 8.360 nan 0.000 0.458 141 Y N 0.759 120.968 120.300 -0.152 0.000 2.163 141 Y HA -0.164 4.384 4.550 -0.004 0.000 0.288 141 Y C 2.477 178.334 175.900 -0.071 0.000 1.136 141 Y CA 1.852 59.895 58.100 -0.095 0.000 1.147 141 Y CB -0.289 38.118 38.460 -0.088 0.000 0.987 141 Y HN -0.016 nan 8.280 nan 0.000 0.509 142 S N -0.588 115.106 115.700 -0.010 0.000 2.462 142 S HA -0.198 4.270 4.470 -0.004 0.000 0.243 142 S C 2.059 176.707 174.600 0.080 0.000 1.003 142 S CA 1.307 59.501 58.200 -0.010 0.000 0.970 142 S CB -0.387 62.714 63.200 -0.165 0.000 0.762 142 S HN 0.497 nan 8.310 nan 0.000 0.510 143 S N 0.903 116.626 115.700 0.038 0.000 2.406 143 S HA 0.065 4.532 4.470 -0.004 0.000 0.228 143 S C 0.737 175.300 174.600 -0.061 0.000 1.020 143 S CA 0.483 58.728 58.200 0.074 0.000 0.965 143 S CB 0.006 63.246 63.200 0.067 0.000 0.798 143 S HN 0.481 nan 8.310 nan 0.000 0.488 144 R N 2.724 123.117 120.500 -0.179 0.000 2.404 144 R HA 0.176 4.513 4.340 -0.004 0.000 0.315 144 R C -2.643 173.449 176.300 -0.347 0.000 1.032 144 R CA -1.298 54.641 56.100 -0.270 0.000 0.992 144 R CB -0.464 29.619 30.300 -0.362 0.000 0.959 144 R HN 0.237 nan 8.270 nan 0.000 0.428 145 P HA -0.077 nan 4.420 nan 0.000 0.269 145 P C 0.654 177.576 177.300 -0.629 0.000 1.217 145 P CA 0.117 62.651 63.100 -0.942 0.000 0.783 145 P CB 0.554 31.791 31.700 -0.772 0.000 0.898 146 G N 0.940 109.350 108.800 -0.651 0.000 2.394 146 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.215 146 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.215 146 G C 1.648 176.500 174.900 -0.080 0.000 1.165 146 G CA 0.928 45.959 45.100 -0.116 0.000 0.784 146 G HN 0.605 nan 8.290 nan 0.000 0.535 147 S N 1.011 116.634 115.700 -0.129 0.000 2.387 147 S HA -0.149 4.318 4.470 -0.004 0.000 0.230 147 S C 2.390 176.946 174.600 -0.074 0.000 1.035 147 S CA 1.916 60.078 58.200 -0.063 0.000 1.014 147 S CB -0.517 62.634 63.200 -0.082 0.000 0.836 147 S HN 0.230 nan 8.310 nan 0.000 0.466 148 S N 2.127 117.747 115.700 -0.134 0.000 2.383 148 S HA 0.160 4.628 4.470 -0.004 0.000 0.227 148 S C 1.796 176.350 174.600 -0.077 0.000 1.026 148 S CA 1.178 59.311 58.200 -0.112 0.000 0.981 148 S CB -0.519 62.587 63.200 -0.156 0.000 0.818 148 S HN 0.455 nan 8.310 nan 0.000 0.472 149 L N 1.031 122.206 121.223 -0.080 0.000 2.072 149 L HA -0.028 4.309 4.340 -0.004 0.000 0.205 149 L C 2.270 179.151 176.870 0.018 0.000 1.079 149 L CA 0.853 55.675 54.840 -0.029 0.000 0.752 149 L CB -0.542 41.509 42.059 -0.013 0.000 0.906 149 L HN 0.284 nan 8.230 nan 0.000 0.436 150 L N -0.214 121.022 121.223 0.021 0.000 1.994 150 L HA -0.223 4.114 4.340 -0.004 0.000 0.208 150 L C 2.920 179.801 176.870 0.018 0.000 1.071 150 L CA 1.547 56.404 54.840 0.028 0.000 0.745 150 L CB -0.890 41.195 42.059 0.043 0.000 0.892 150 L HN 0.271 nan 8.230 nan 0.000 0.431 151 A N 0.035 122.859 122.820 0.006 0.000 1.940 151 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 151 A C 2.512 180.098 177.584 0.002 0.000 1.176 151 A CA 1.794 53.832 52.037 0.002 0.000 0.631 151 A CB -0.633 18.360 19.000 -0.011 0.000 0.814 151 A HN 0.456 nan 8.150 nan 0.000 0.446 152 A N -0.423 122.398 122.820 0.001 0.000 1.940 152 A HA 0.113 4.430 4.320 -0.004 0.000 0.219 152 A C 1.180 178.775 177.584 0.020 0.000 1.176 152 A CA 1.152 53.194 52.037 0.007 0.000 0.631 152 A CB -0.988 18.018 19.000 0.009 0.000 0.814 152 A HN 0.412 nan 8.150 nan 0.000 0.446 153 V N 2.410 122.340 119.914 0.027 0.000 2.493 153 V HA 0.115 4.233 4.120 -0.004 0.000 0.292 153 V C -2.093 174.013 176.094 0.020 0.000 1.016 153 V CA -1.068 61.251 62.300 0.032 0.000 1.097 153 V CB 0.181 32.026 31.823 0.035 0.000 0.947 153 V HN 0.292 nan 8.190 nan 0.000 0.479 154 P HA 0.197 nan 4.420 nan 0.000 0.269 154 P C -2.116 175.188 177.300 0.007 0.000 1.215 154 P CA -1.518 61.589 63.100 0.013 0.000 0.780 154 P CB 0.021 31.730 31.700 0.015 0.000 0.898 155 P HA -0.106 nan 4.420 nan 0.000 0.225 155 P C 0.887 178.181 177.300 -0.010 0.000 1.148 155 P CA 1.400 64.496 63.100 -0.006 0.000 0.779 155 P CB -0.448 31.248 31.700 -0.006 0.000 0.780 156 T N -4.235 110.317 114.554 -0.003 0.000 3.107 156 T HA 0.079 4.427 4.350 -0.004 0.000 0.249 156 T C 0.442 175.142 174.700 0.000 0.000 1.096 156 T CA -0.214 61.884 62.100 -0.004 0.000 1.012 156 T CB -0.305 68.563 68.868 -0.001 0.000 0.977 156 T HN 0.152 nan 8.240 nan 0.000 0.527 157 E N 1.314 121.518 120.200 0.006 0.000 2.158 157 E HA 0.355 4.703 4.350 -0.004 0.000 0.271 157 E C -0.582 176.020 176.600 0.004 0.000 0.911 157 E CA -0.912 55.502 56.400 0.023 0.000 0.767 157 E CB 1.117 30.845 29.700 0.046 0.000 1.120 157 E HN 0.150 nan 8.360 nan 0.000 0.405 158 K N 4.148 124.548 120.400 0.000 0.000 2.379 158 K HA 0.120 4.437 4.320 -0.004 0.000 0.284 158 K C -0.415 176.136 176.600 -0.082 0.000 1.044 158 K CA -0.222 56.006 56.287 -0.099 0.000 0.974 158 K CB 0.568 32.970 32.500 -0.164 0.000 0.962 158 K HN 0.511 nan 8.250 nan 0.000 0.474 159 R N 3.904 124.291 120.500 -0.188 0.000 2.265 159 R HA 0.176 4.513 4.340 -0.004 0.000 0.314 159 R C -0.803 175.266 176.300 -0.385 0.000 1.053 159 R CA -0.237 55.773 56.100 -0.151 0.000 0.931 159 R CB 0.435 30.663 30.300 -0.120 0.000 1.024 159 R HN 0.375 nan 8.270 nan 0.000 0.457 160 F N 2.203 121.997 119.950 -0.261 0.000 2.402 160 F HA 0.273 4.798 4.527 -0.004 0.000 0.355 160 F C 0.115 175.688 175.800 -0.379 0.000 1.123 160 F CA -0.818 56.884 58.000 -0.496 0.000 1.021 160 F CB 1.572 39.964 39.000 -1.013 0.000 1.160 160 F HN 0.084 nan 8.300 nan 0.000 0.451 161 V N 4.070 123.884 119.914 -0.168 0.000 2.435 161 V HA 0.384 4.502 4.120 -0.004 0.000 0.290 161 V C -0.111 176.079 176.094 0.160 0.000 1.030 161 V CA -1.121 61.069 62.300 -0.184 0.000 0.881 161 V CB 1.654 32.861 31.823 -1.026 0.000 0.983 161 V HN 0.625 nan 8.190 nan 0.000 0.445 162 K N 2.520 123.067 120.400 0.245 0.000 2.123 162 K HA 0.747 5.065 4.320 -0.004 0.000 0.259 162 K C -0.733 175.927 176.600 0.100 0.000 0.960 162 K CA -0.231 56.111 56.287 0.092 0.000 0.872 162 K CB 1.793 34.230 32.500 -0.105 0.000 1.079 162 K HN 0.795 nan 8.250 nan 0.000 0.440 163 T N 1.539 116.093 114.554 0.001 0.000 2.977 163 T HA 0.219 4.566 4.350 -0.004 0.000 0.345 163 T C -1.002 173.676 174.700 -0.036 0.000 1.562 163 T CA -0.643 61.533 62.100 0.127 0.000 1.090 163 T CB 0.701 69.779 68.868 0.349 0.000 1.383 163 T HN 0.727 nan 8.240 nan 0.000 0.484 164 H N 3.341 122.580 119.070 0.282 0.000 2.592 164 H HA 0.382 4.935 4.556 -0.004 0.000 0.279 164 H C 0.403 175.906 175.328 0.293 0.000 1.089 164 H CA -0.068 56.111 56.048 0.219 0.000 1.150 164 H CB 0.290 30.110 29.762 0.097 0.000 1.575 164 H HN 0.343 nan 8.280 nan 0.000 0.547 165 L N 2.681 124.080 121.223 0.294 0.000 2.416 165 L HA 0.177 4.514 4.340 -0.004 0.000 0.272 165 L C -1.899 174.921 176.870 -0.084 0.000 1.161 165 L CA -1.721 53.182 54.840 0.106 0.000 0.845 165 L CB 0.488 42.642 42.059 0.159 0.000 1.119 165 L HN -0.087 nan 8.230 nan 0.000 0.464 166 P HA 0.052 nan 4.420 nan 0.000 0.270 166 P C 0.650 177.821 177.300 -0.216 0.000 1.223 166 P CA -0.269 62.476 63.100 -0.593 0.000 0.785 166 P CB 0.579 31.761 31.700 -0.864 0.000 0.923 167 L N 0.752 121.886 121.223 -0.149 0.000 2.141 167 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 167 L C 2.008 178.899 176.870 0.035 0.000 1.094 167 L CA 1.810 56.619 54.840 -0.051 0.000 0.763 167 L CB -1.070 40.953 42.059 -0.060 0.000 0.908 167 L HN 0.393 nan 8.230 nan 0.000 0.437 168 S N -0.555 115.187 115.700 0.071 0.000 2.607 168 S HA 0.057 4.525 4.470 -0.004 0.000 0.224 168 S C 1.565 176.407 174.600 0.404 0.000 0.969 168 S CA 0.388 58.727 58.200 0.232 0.000 0.927 168 S CB -0.291 63.047 63.200 0.231 0.000 0.772 168 S HN 0.419 nan 8.310 nan 0.000 0.533 169 L N -0.122 121.274 121.223 0.289 0.000 2.640 169 L HA 0.417 4.754 4.340 -0.004 0.000 0.230 169 L C 0.630 177.820 176.870 0.534 0.000 1.123 169 L CA 0.125 55.259 54.840 0.489 0.000 0.900 169 L CB -0.154 42.067 42.059 0.270 0.000 1.146 169 L HN 0.335 nan 8.230 nan 0.000 0.484 170 M N -0.656 119.117 119.600 0.288 0.000 2.821 170 M HA 0.445 4.923 4.480 -0.004 0.000 0.304 170 M C -2.451 173.757 176.300 -0.152 0.000 1.233 170 M CA -1.923 53.445 55.300 0.113 0.000 0.851 170 M CB 1.340 33.965 32.600 0.041 0.000 1.723 170 M HN -0.372 nan 8.290 nan 0.000 0.493 171 P HA 0.084 nan 4.420 nan 0.000 0.261 171 P C -2.486 174.664 177.300 -0.250 0.000 1.183 171 P CA -0.370 62.519 63.100 -0.351 0.000 0.761 171 P CB -0.471 31.115 31.700 -0.189 0.000 0.785 172 P HA 0.121 nan 4.420 nan 0.000 0.277 172 P C -0.248 176.995 177.300 -0.094 0.000 1.240 172 P CA -0.241 62.791 63.100 -0.114 0.000 0.798 172 P CB 0.219 31.886 31.700 -0.056 0.000 0.979 173 N N -0.784 117.878 118.700 -0.063 0.000 2.741 173 N HA -0.248 4.490 4.740 -0.004 0.000 0.251 173 N C 1.114 176.583 175.510 -0.069 0.000 1.112 173 N CA 0.717 53.736 53.050 -0.053 0.000 0.750 173 N CB -1.466 36.999 38.487 -0.037 0.000 1.119 173 N HN 0.568 nan 8.380 nan 0.000 0.561 174 M N -0.985 118.555 119.600 -0.101 0.000 2.108 174 M HA -0.107 4.371 4.480 -0.004 0.000 0.261 174 M C 1.468 177.708 176.300 -0.100 0.000 1.066 174 M CA 1.767 56.992 55.300 -0.125 0.000 1.107 174 M CB -0.484 31.989 32.600 -0.212 0.000 1.356 174 M HN 0.216 nan 8.290 nan 0.000 0.406 175 L N 0.676 121.848 121.223 -0.085 0.000 2.642 175 L HA -0.134 4.203 4.340 -0.004 0.000 0.236 175 L C 1.414 178.269 176.870 -0.025 0.000 1.169 175 L CA 0.361 55.175 54.840 -0.043 0.000 0.851 175 L CB -1.145 40.896 42.059 -0.028 0.000 0.968 175 L HN 0.317 nan 8.230 nan 0.000 0.453 176 D N -0.430 119.951 120.400 -0.031 0.000 2.183 176 D HA -0.099 4.538 4.640 -0.004 0.000 0.203 176 D C 2.089 178.376 176.300 -0.022 0.000 0.969 176 D CA 1.318 55.304 54.000 -0.022 0.000 0.842 176 D CB 0.236 41.022 40.800 -0.023 0.000 0.957 176 D HN 0.232 nan 8.370 nan 0.000 0.484 177 T N -0.659 113.880 114.554 -0.026 0.000 3.056 177 T HA 0.124 4.472 4.350 -0.004 0.000 0.241 177 T C 0.835 175.528 174.700 -0.011 0.000 1.006 177 T CA 0.118 62.208 62.100 -0.018 0.000 1.115 177 T CB 0.789 69.649 68.868 -0.012 0.000 0.939 177 T HN 0.030 nan 8.240 nan 0.000 0.462 178 V N -0.082 119.829 119.914 -0.005 0.000 2.881 178 V HA 0.684 4.802 4.120 -0.004 0.000 0.316 178 V C -1.045 175.074 176.094 0.042 0.000 1.070 178 V CA -1.253 61.069 62.300 0.038 0.000 0.976 178 V CB 2.011 33.902 31.823 0.112 0.000 1.038 178 V HN 0.009 nan 8.190 nan 0.000 0.446 179 K N 2.962 123.405 120.400 0.071 0.000 2.130 179 K HA 0.686 5.003 4.320 -0.004 0.000 0.268 179 K C -0.757 176.020 176.600 0.294 0.000 0.983 179 K CA -0.544 55.809 56.287 0.110 0.000 0.893 179 K CB 1.758 34.204 32.500 -0.090 0.000 1.066 179 K HN 0.890 nan 8.250 nan 0.000 0.450 180 M N 2.639 122.498 119.600 0.431 0.000 2.326 180 M HA 0.301 4.778 4.480 -0.004 0.000 0.292 180 M C -1.794 174.721 176.300 0.359 0.000 1.081 180 M CA -0.876 54.660 55.300 0.392 0.000 0.919 180 M CB 1.828 34.570 32.600 0.238 0.000 1.634 180 M HN 0.282 nan 8.290 nan 0.000 0.451 181 V N 4.924 125.018 119.914 0.300 0.000 2.370 181 V HA 0.392 4.510 4.120 -0.004 0.000 0.283 181 V C -1.279 174.898 176.094 0.138 0.000 1.023 181 V CA -0.526 61.845 62.300 0.119 0.000 0.857 181 V CB 1.253 33.160 31.823 0.141 0.000 0.985 181 V HN 0.788 nan 8.190 nan 0.000 0.443 182 Y N 5.479 125.712 120.300 -0.111 0.000 2.352 182 Y HA 0.629 5.177 4.550 -0.003 0.000 0.339 182 Y C -0.776 174.893 175.900 -0.385 0.000 0.992 182 Y CA -0.924 57.072 58.100 -0.174 0.000 1.100 182 Y CB 1.323 39.671 38.460 -0.187 0.000 1.192 182 Y HN 0.418 nan 8.280 nan 0.000 0.458 183 L N 5.803 126.587 121.223 -0.731 0.000 2.309 183 L HA 0.759 5.097 4.340 -0.004 0.000 0.282 183 L C -0.247 176.168 176.870 -0.758 0.000 1.036 183 L CA -0.449 54.043 54.840 -0.580 0.000 0.806 183 L CB 1.092 43.029 42.059 -0.204 0.000 1.220 183 L HN 0.896 nan 8.230 nan 0.000 0.429 184 A N 4.854 127.378 122.820 -0.494 0.000 2.387 184 A HA 0.937 5.254 4.320 -0.004 0.000 0.303 184 A C -0.706 177.072 177.584 0.323 0.000 1.145 184 A CA -0.670 51.326 52.037 -0.068 0.000 0.801 184 A CB 2.235 21.228 19.000 -0.012 0.000 1.342 184 A HN 0.741 nan 8.150 nan 0.000 0.440 185 R N 0.547 121.394 120.500 0.578 0.000 2.604 185 R HA 0.197 4.535 4.340 -0.004 0.000 0.261 185 R C -1.687 174.848 176.300 0.392 0.000 1.080 185 R CA -0.643 55.769 56.100 0.520 0.000 0.917 185 R CB 1.322 31.783 30.300 0.270 0.000 1.252 185 R HN 0.861 nan 8.270 nan 0.000 0.456 186 D N 4.456 124.977 120.400 0.202 0.000 2.772 186 D HA -0.055 4.583 4.640 -0.004 0.000 0.227 186 D C -1.537 174.616 176.300 -0.246 0.000 1.114 186 D CA -0.551 53.342 54.000 -0.180 0.000 0.832 186 D CB 1.313 42.060 40.800 -0.088 0.000 1.154 186 D HN 0.296 nan 8.370 nan 0.000 0.514 187 P HA -0.121 nan 4.420 nan 0.000 0.216 187 P C 1.215 178.427 177.300 -0.147 0.000 1.150 187 P CA 1.186 63.976 63.100 -0.517 0.000 0.837 187 P CB 0.215 31.592 31.700 -0.537 0.000 0.786 188 R N -0.487 119.858 120.500 -0.259 0.000 2.096 188 R HA -0.112 4.225 4.340 -0.004 0.000 0.235 188 R C 1.944 178.194 176.300 -0.083 0.000 1.127 188 R CA 1.421 57.319 56.100 -0.336 0.000 0.968 188 R CB -0.701 28.822 30.300 -1.296 0.000 0.861 188 R HN 0.261 nan 8.270 nan 0.000 0.440 189 D N -0.156 120.191 120.400 -0.089 0.000 2.162 189 D HA -0.072 4.566 4.640 -0.004 0.000 0.203 189 D C 1.904 178.147 176.300 -0.096 0.000 0.967 189 D CA 0.991 54.980 54.000 -0.018 0.000 0.840 189 D CB 0.167 40.989 40.800 0.036 0.000 0.972 189 D HN 0.023 nan 8.370 nan 0.000 0.482 190 V N 1.824 121.671 119.914 -0.113 0.000 2.407 190 V HA -0.223 3.895 4.120 -0.004 0.000 0.248 190 V C 2.603 178.565 176.094 -0.221 0.000 1.055 190 V CA 1.628 63.862 62.300 -0.109 0.000 1.049 190 V CB -0.717 31.096 31.823 -0.017 0.000 0.662 190 V HN 0.133 nan 8.190 nan 0.000 0.455 191 A N 0.136 122.753 122.820 -0.337 0.000 1.865 191 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 191 A C 2.417 180.004 177.584 0.005 0.000 1.191 191 A CA 2.354 54.214 52.037 -0.295 0.000 0.623 191 A CB -0.828 18.282 19.000 0.183 0.000 0.826 191 A HN 0.322 nan 8.150 nan 0.000 0.444 192 V N -0.555 119.269 119.914 -0.151 0.000 2.295 192 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 192 V C 2.806 178.771 176.094 -0.214 0.000 1.049 192 V CA 2.369 64.354 62.300 -0.525 0.000 1.024 192 V CB -0.922 30.384 31.823 -0.862 0.000 0.648 192 V HN 0.649 nan 8.190 nan 0.000 0.447 193 S N -0.493 115.111 115.700 -0.161 0.000 2.359 193 S HA -0.236 4.232 4.470 -0.004 0.000 0.224 193 S C 2.275 176.832 174.600 -0.071 0.000 1.035 193 S CA 2.154 60.292 58.200 -0.104 0.000 1.018 193 S CB -0.356 62.753 63.200 -0.152 0.000 0.876 193 S HN 0.596 nan 8.310 nan 0.000 0.448 194 S N 0.496 116.142 115.700 -0.091 0.000 2.382 194 S HA -0.072 4.396 4.470 -0.004 0.000 0.228 194 S C 1.417 175.828 174.600 -0.315 0.000 1.027 194 S CA 1.357 59.541 58.200 -0.027 0.000 0.991 194 S CB -0.550 62.758 63.200 0.181 0.000 0.823 194 S HN 0.694 nan 8.310 nan 0.000 0.469 195 F N 2.432 121.830 119.950 -0.919 0.000 2.102 195 F HA -0.171 4.354 4.527 -0.004 0.000 0.298 195 F C 2.320 177.733 175.800 -0.645 0.000 1.105 195 F CA 1.824 58.974 58.000 -1.417 0.000 1.239 195 F CB -0.702 37.675 39.000 -1.038 0.000 0.991 195 F HN 0.279 nan 8.300 nan 0.000 0.474 196 H N -0.938 117.777 119.070 -0.592 0.000 2.353 196 H HA -0.186 4.368 4.556 -0.004 0.000 0.300 196 H C 2.382 177.518 175.328 -0.320 0.000 1.090 196 H CA 1.826 57.562 56.048 -0.521 0.000 1.327 196 H CB -0.934 28.686 29.762 -0.237 0.000 1.383 196 H HN 0.490 nan 8.280 nan 0.000 0.508 197 H N 1.034 120.021 119.070 -0.138 0.000 2.387 197 H HA -0.066 4.488 4.556 -0.004 0.000 0.299 197 H C 2.072 177.372 175.328 -0.047 0.000 1.090 197 H CA 1.320 57.343 56.048 -0.042 0.000 1.332 197 H CB 0.087 29.862 29.762 0.021 0.000 1.386 197 H HN 0.320 nan 8.280 nan 0.000 0.516 198 A N 1.882 124.696 122.820 -0.009 0.000 1.902 198 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 198 A C 2.615 180.082 177.584 -0.195 0.000 1.181 198 A CA 1.112 53.142 52.037 -0.012 0.000 0.623 198 A CB -0.445 18.607 19.000 0.086 0.000 0.818 198 A HN 0.335 nan 8.150 nan 0.000 0.443 199 R N -1.130 119.149 120.500 -0.367 0.000 2.081 199 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 199 R C 2.099 178.154 176.300 -0.409 0.000 1.131 199 R CA 1.390 57.251 56.100 -0.398 0.000 0.960 199 R CB -0.899 29.074 30.300 -0.544 0.000 0.856 199 R HN 0.520 nan 8.270 nan 0.000 0.436 200 L N 1.233 122.250 121.223 -0.345 0.000 1.990 200 L HA -0.182 4.155 4.340 -0.004 0.000 0.213 200 L C 1.945 178.581 176.870 -0.390 0.000 1.072 200 L CA 1.847 56.487 54.840 -0.334 0.000 0.755 200 L CB -0.525 41.405 42.059 -0.215 0.000 0.889 200 L HN 0.116 nan 8.230 nan 0.000 0.432 201 L N -2.336 118.708 121.223 -0.298 0.000 2.558 201 L HA 0.029 4.367 4.340 -0.004 0.000 0.225 201 L C 0.125 177.045 176.870 0.084 0.000 1.128 201 L CA 0.004 54.777 54.840 -0.112 0.000 0.868 201 L CB -0.153 41.833 42.059 -0.122 0.000 1.006 201 L HN 0.288 nan 8.230 nan 0.000 0.454 202 Y N -2.106 118.163 120.300 -0.052 0.000 3.994 202 Y HA -0.227 4.320 4.550 -0.004 0.000 0.236 202 Y C 1.211 177.110 175.900 -0.002 0.000 1.272 202 Y CA -0.189 57.912 58.100 0.002 0.000 1.940 202 Y CB -2.295 36.203 38.460 0.063 0.000 1.599 202 Y HN 0.093 nan 8.280 nan 0.000 0.686 203 L N -1.054 120.169 121.223 -0.000 0.000 2.341 203 L HA 0.066 4.403 4.340 -0.004 0.000 0.214 203 L C 0.952 177.894 176.870 0.120 0.000 1.115 203 L CA 0.420 55.180 54.840 -0.135 0.000 0.820 203 L CB 0.088 42.066 42.059 -0.133 0.000 0.944 203 L HN 0.275 nan 8.230 nan 0.000 0.452 204 L N 0.216 121.524 121.223 0.141 0.000 2.325 204 L HA 0.407 4.744 4.340 -0.004 0.000 0.278 204 L C -0.355 176.621 176.870 0.177 0.000 1.023 204 L CA -0.424 54.530 54.840 0.190 0.000 0.811 204 L CB 1.161 43.320 42.059 0.166 0.000 1.249 204 L HN -0.065 nan 8.230 nan 0.000 0.431 205 N N 3.593 122.406 118.700 0.188 0.000 2.440 205 N HA 0.111 4.849 4.740 -0.004 0.000 0.265 205 N C 0.940 176.533 175.510 0.139 0.000 1.239 205 N CA 0.721 53.866 53.050 0.159 0.000 0.909 205 N CB 0.955 39.529 38.487 0.145 0.000 1.066 205 N HN 0.724 nan 8.380 nan 0.000 0.474 206 K N 2.352 122.827 120.400 0.126 0.000 2.442 206 K HA -0.195 4.123 4.320 -0.004 0.000 0.199 206 K C 1.469 178.131 176.600 0.104 0.000 1.044 206 K CA 1.484 57.836 56.287 0.108 0.000 0.941 206 K CB -0.626 31.938 32.500 0.106 0.000 0.759 206 K HN 0.710 nan 8.250 nan 0.000 0.472 207 Q N 0.095 119.956 119.800 0.102 0.000 2.424 207 Q HA 0.169 4.507 4.340 -0.004 0.000 0.204 207 Q C 0.664 176.725 176.000 0.103 0.000 0.933 207 Q CA 0.105 55.963 55.803 0.091 0.000 0.929 207 Q CB 0.528 29.311 28.738 0.075 0.000 1.037 207 Q HN 0.377 nan 8.270 nan 0.000 0.511 208 S N 1.647 117.425 115.700 0.131 0.000 2.617 208 S HA 0.299 4.767 4.470 -0.004 0.000 0.269 208 S C 0.004 174.716 174.600 0.188 0.000 1.292 208 S CA -0.767 57.522 58.200 0.149 0.000 1.010 208 S CB 0.519 63.827 63.200 0.181 0.000 0.944 208 S HN 0.434 nan 8.310 nan 0.000 0.536 209 N N -0.142 118.648 118.700 0.151 0.000 2.701 209 N HA 0.320 5.057 4.740 -0.004 0.000 0.290 209 N C 0.242 175.741 175.510 -0.018 0.000 1.338 209 N CA -1.037 52.086 53.050 0.122 0.000 0.799 209 N CB -0.274 38.247 38.487 0.057 0.000 1.491 209 N HN 0.400 nan 8.380 nan 0.000 0.540 210 F N 0.458 120.105 119.950 -0.506 0.000 2.161 210 F HA -0.028 4.497 4.527 -0.004 0.000 0.300 210 F C 2.101 177.735 175.800 -0.277 0.000 1.089 210 F CA 1.733 59.242 58.000 -0.819 0.000 1.282 210 F CB -0.068 38.308 39.000 -1.040 0.000 1.010 210 F HN 0.707 nan 8.300 nan 0.000 0.485 211 K N 0.364 120.545 120.400 -0.364 0.000 1.991 211 K HA -0.236 4.082 4.320 -0.004 0.000 0.212 211 K C 1.921 178.393 176.600 -0.212 0.000 1.049 211 K CA 2.123 58.219 56.287 -0.319 0.000 0.932 211 K CB -0.497 31.923 32.500 -0.133 0.000 0.717 211 K HN 0.188 nan 8.250 nan 0.000 0.441 212 D N 0.135 120.470 120.400 -0.108 0.000 2.160 212 D HA -0.239 4.399 4.640 -0.004 0.000 0.189 212 D C 1.743 178.003 176.300 -0.067 0.000 1.003 212 D CA 1.498 55.468 54.000 -0.050 0.000 0.846 212 D CB -0.479 40.335 40.800 0.024 0.000 0.949 212 D HN 0.244 nan 8.370 nan 0.000 0.446 213 F N 0.753 120.589 119.950 -0.189 0.000 2.091 213 F HA -0.213 4.312 4.527 -0.003 0.000 0.299 213 F C 2.434 178.091 175.800 -0.239 0.000 1.103 213 F CA 1.762 59.661 58.000 -0.168 0.000 1.228 213 F CB -0.290 38.685 39.000 -0.042 0.000 0.984 213 F HN 0.147 nan 8.300 nan 0.000 0.477 214 W N 1.569 122.563 121.300 -0.509 0.000 2.342 214 W HA -0.206 4.451 4.660 -0.005 0.000 0.297 214 W C 1.883 178.315 176.519 -0.145 0.000 1.213 214 W CA 1.624 58.679 57.345 -0.483 0.000 1.251 214 W CB -0.217 28.675 29.460 -0.946 0.000 1.136 214 W HN 0.091 nan 8.180 nan 0.000 0.526 215 E N 0.682 120.682 120.200 -0.333 0.000 2.012 215 E HA -0.313 4.035 4.350 -0.004 0.000 0.197 215 E C 2.097 178.405 176.600 -0.487 0.000 1.007 215 E CA 1.913 58.115 56.400 -0.330 0.000 0.816 215 E CB -1.208 28.385 29.700 -0.178 0.000 0.762 215 E HN 0.386 nan 8.360 nan 0.000 0.451 216 M N -0.125 119.242 119.600 -0.388 0.000 2.116 216 M HA -0.251 4.227 4.480 -0.004 0.000 0.255 216 M C 2.146 178.170 176.300 -0.461 0.000 1.075 216 M CA 1.663 56.727 55.300 -0.393 0.000 1.087 216 M CB -0.213 32.169 32.600 -0.364 0.000 1.340 216 M HN 0.098 nan 8.290 nan 0.000 0.402 217 F N 0.716 120.255 119.950 -0.684 0.000 2.022 217 F HA -0.279 4.246 4.527 -0.002 0.000 0.293 217 F C 2.773 178.159 175.800 -0.691 0.000 1.142 217 F CA 2.412 60.062 58.000 -0.583 0.000 1.177 217 F CB -0.967 37.772 39.000 -0.435 0.000 0.982 217 F HN 0.436 nan 8.300 nan 0.000 0.473 218 H N -0.127 118.161 119.070 -1.303 0.000 2.521 218 H HA -0.016 4.537 4.556 -0.005 0.000 0.286 218 H C 2.010 176.546 175.328 -1.322 0.000 1.034 218 H CA 1.306 56.169 56.048 -1.974 0.000 1.278 218 H CB -0.739 27.318 29.762 -2.843 0.000 1.386 218 H HN 0.322 nan 8.280 nan 0.000 0.567 219 R N 0.294 119.888 120.500 -1.511 0.000 2.313 219 R HA 0.071 4.409 4.340 -0.004 0.000 0.199 219 R C 0.689 176.669 176.300 -0.533 0.000 0.958 219 R CA 0.600 56.114 56.100 -0.976 0.000 1.047 219 R CB 0.257 30.046 30.300 -0.853 0.000 0.955 219 R HN 0.627 nan 8.270 nan 0.000 0.481 220 G N 0.467 108.964 108.800 -0.506 0.000 2.142 220 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.225 220 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.225 220 G C 0.156 174.894 174.900 -0.270 0.000 1.015 220 G CA -0.113 44.801 45.100 -0.310 0.000 0.716 220 G HN 0.292 nan 8.290 nan 0.000 0.508 221 L N -0.532 120.503 121.223 -0.312 0.000 3.110 221 L HA 0.464 4.802 4.340 -0.004 0.000 0.266 221 L C 0.351 177.039 176.870 -0.303 0.000 1.257 221 L CA -0.662 53.996 54.840 -0.303 0.000 1.038 221 L CB 0.148 42.049 42.059 -0.265 0.000 1.395 221 L HN 0.242 nan 8.230 nan 0.000 0.566 222 Y N 0.303 120.385 120.300 -0.363 0.000 2.567 222 Y HA 0.355 4.902 4.550 -0.005 0.000 0.333 222 Y C 0.803 176.611 175.900 -0.153 0.000 1.106 222 Y CA -1.197 56.746 58.100 -0.261 0.000 1.157 222 Y CB 1.403 39.836 38.460 -0.045 0.000 1.277 222 Y HN -0.049 nan 8.280 nan 0.000 0.490 223 T N 6.262 120.255 114.554 -0.935 0.000 2.656 223 T HA -0.002 4.345 4.350 -0.004 0.000 0.258 223 T C 0.137 174.770 174.700 -0.112 0.000 1.020 223 T CA 0.773 62.562 62.100 -0.520 0.000 1.191 223 T CB -0.391 68.111 68.868 -0.611 0.000 1.004 223 T HN 0.634 nan 8.240 nan 0.000 0.498 224 L N 1.540 122.757 121.223 -0.010 0.000 4.496 224 L HA -0.183 4.155 4.340 -0.004 0.000 0.419 224 L C 1.336 178.504 176.870 0.495 0.000 1.139 224 L CA 1.618 56.562 54.840 0.173 0.000 0.975 224 L CB -3.117 38.990 42.059 0.080 0.000 2.099 224 L HN 1.018 nan 8.230 nan 0.000 0.818 225 T N -2.989 111.794 114.554 0.381 0.000 2.788 225 T HA 0.603 4.950 4.350 -0.004 0.000 0.280 225 T C -2.288 172.565 174.700 0.254 0.000 0.984 225 T CA -1.660 60.608 62.100 0.279 0.000 0.972 225 T CB 0.994 69.848 68.868 -0.022 0.000 1.039 225 T HN 0.039 nan 8.240 nan 0.000 0.530 226 P HA 0.046 nan 4.420 nan 0.000 0.265 226 P C 0.026 177.433 177.300 0.178 0.000 1.193 226 P CA -0.179 62.959 63.100 0.062 0.000 0.765 226 P CB 0.093 31.796 31.700 0.004 0.000 0.823 227 Y N 3.887 124.134 120.300 -0.088 0.000 2.097 227 Y HA -0.236 4.311 4.550 -0.005 0.000 0.282 227 Y C 1.797 177.674 175.900 -0.037 0.000 1.152 227 Y CA 1.693 59.644 58.100 -0.248 0.000 1.136 227 Y CB -0.838 37.301 38.460 -0.535 0.000 0.975 227 Y HN 0.247 nan 8.280 nan 0.000 0.498 228 F N 0.399 120.349 119.950 0.000 0.000 2.407 228 F HA -0.127 4.401 4.527 0.001 0.000 0.299 228 F C 2.229 178.013 175.800 -0.026 0.000 1.097 228 F CA 0.918 58.853 58.000 -0.108 0.000 1.422 228 F CB -0.028 38.907 39.000 -0.107 0.000 1.067 228 F HN 0.117 nan 8.300 nan 0.000 0.539 229 E N -0.710 119.618 120.200 0.213 0.000 2.046 229 E HA -0.200 4.148 4.350 -0.004 0.000 0.190 229 E C 2.150 178.942 176.600 0.320 0.000 0.982 229 E CA 0.884 57.405 56.400 0.202 0.000 0.800 229 E CB -0.832 28.904 29.700 0.060 0.000 0.756 229 E HN 0.412 nan 8.360 nan 0.000 0.449 230 H N 1.335 120.598 119.070 0.321 0.000 2.267 230 H HA -0.136 4.417 4.556 -0.004 0.000 0.291 230 H C 2.144 177.568 175.328 0.160 0.000 1.094 230 H CA 2.063 58.260 56.048 0.249 0.000 1.227 230 H CB -0.235 29.688 29.762 0.268 0.000 1.351 230 H HN -0.052 nan 8.280 nan 0.000 0.483 231 V N 0.873 120.970 119.914 0.306 0.000 2.343 231 V HA -0.221 3.897 4.120 -0.004 0.000 0.247 231 V C 2.672 178.912 176.094 0.243 0.000 1.051 231 V CA 2.136 64.623 62.300 0.312 0.000 1.036 231 V CB -0.463 31.447 31.823 0.145 0.000 0.654 231 V HN 0.271 nan 8.190 nan 0.000 0.451 232 K N -0.234 120.282 120.400 0.194 0.000 2.147 232 K HA -0.168 4.150 4.320 -0.004 0.000 0.205 232 K C 2.173 178.864 176.600 0.151 0.000 1.049 232 K CA 1.344 57.739 56.287 0.179 0.000 0.936 232 K CB -0.131 32.456 32.500 0.144 0.000 0.722 232 K HN 0.561 nan 8.250 nan 0.000 0.446 233 E N -0.172 120.091 120.200 0.105 0.000 2.031 233 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 233 E C 1.987 178.569 176.600 -0.030 0.000 0.994 233 E CA 1.253 57.676 56.400 0.038 0.000 0.800 233 E CB -0.122 29.588 29.700 0.017 0.000 0.752 233 E HN 0.359 nan 8.360 nan 0.000 0.447 234 A N 1.213 123.957 122.820 -0.127 0.000 1.969 234 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 234 A C 1.877 179.483 177.584 0.036 0.000 1.169 234 A CA 0.798 52.687 52.037 -0.248 0.000 0.635 234 A CB -0.904 17.401 19.000 -1.159 0.000 0.810 234 A HN 0.571 nan 8.150 nan 0.000 0.445 235 W N 0.629 121.831 121.300 -0.162 0.000 2.381 235 W HA -0.127 4.528 4.660 -0.008 0.000 0.301 235 W C 2.101 178.451 176.519 -0.282 0.000 1.205 235 W CA 1.418 58.489 57.345 -0.458 0.000 1.285 235 W CB -0.072 29.143 29.460 -0.408 0.000 1.133 235 W HN 0.409 nan 8.180 nan 0.000 0.521 236 A N 0.266 123.036 122.820 -0.083 0.000 2.172 236 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 236 A C 1.582 179.032 177.584 -0.223 0.000 1.154 236 A CA 1.057 53.025 52.037 -0.114 0.000 0.701 236 A CB -0.346 18.659 19.000 0.008 0.000 0.789 236 A HN 0.092 nan 8.150 nan 0.000 0.465 237 K N -0.428 119.789 120.400 -0.306 0.000 2.478 237 K HA 0.089 4.406 4.320 -0.004 0.000 0.205 237 K C 1.365 177.637 176.600 -0.547 0.000 1.033 237 K CA 0.143 56.181 56.287 -0.415 0.000 1.091 237 K CB 0.333 32.711 32.500 -0.204 0.000 0.844 237 K HN 0.734 nan 8.250 nan 0.000 0.507 238 R N 1.113 121.241 120.500 -0.620 0.000 2.189 238 R HA -0.090 4.248 4.340 -0.004 0.000 0.223 238 R C 1.229 177.297 176.300 -0.386 0.000 1.092 238 R CA 1.417 57.238 56.100 -0.465 0.000 0.989 238 R CB -0.254 29.630 30.300 -0.694 0.000 0.876 238 R HN 0.301 nan 8.270 nan 0.000 0.457 239 H N -1.382 117.583 119.070 -0.175 0.000 2.592 239 H HA 0.128 4.681 4.556 -0.005 0.000 0.265 239 H C -0.151 175.154 175.328 -0.039 0.000 0.955 239 H CA -0.494 55.488 56.048 -0.110 0.000 1.175 239 H CB -0.287 29.400 29.762 -0.125 0.000 1.433 239 H HN 0.145 nan 8.280 nan 0.000 0.537 240 D N 3.297 123.602 120.400 -0.158 0.000 2.533 240 D HA -0.033 4.604 4.640 -0.004 0.000 0.236 240 D C -1.418 174.930 176.300 0.080 0.000 1.137 240 D CA -1.248 52.753 54.000 0.001 0.000 0.867 240 D CB 1.638 42.406 40.800 -0.054 0.000 1.170 240 D HN 0.103 nan 8.370 nan 0.000 0.474 241 P HA -0.096 nan 4.420 nan 0.000 0.220 241 P C 0.473 177.898 177.300 0.208 0.000 1.144 241 P CA 0.828 64.010 63.100 0.135 0.000 0.800 241 P CB 0.290 32.030 31.700 0.066 0.000 0.772 242 N N -1.555 117.250 118.700 0.175 0.000 2.270 242 N HA 0.126 4.864 4.740 -0.004 0.000 0.198 242 N C 0.228 176.019 175.510 0.469 0.000 1.117 242 N CA 0.131 53.297 53.050 0.193 0.000 0.845 242 N CB -0.162 38.365 38.487 0.066 0.000 0.980 242 N HN 0.193 nan 8.380 nan 0.000 0.486 243 M N 0.754 120.595 119.600 0.403 0.000 2.393 243 M HA 0.479 4.957 4.480 -0.004 0.000 0.316 243 M C -1.941 174.272 176.300 -0.145 0.000 1.087 243 M CA -0.931 54.476 55.300 0.178 0.000 0.937 243 M CB 1.773 34.389 32.600 0.028 0.000 1.668 243 M HN -0.154 nan 8.290 nan 0.000 0.438 244 L N 5.672 126.626 121.223 -0.448 0.000 2.377 244 L HA 0.570 4.908 4.340 -0.004 0.000 0.270 244 L C -2.199 174.553 176.870 -0.197 0.000 0.991 244 L CA -0.061 54.400 54.840 -0.631 0.000 0.851 244 L CB 1.144 42.323 42.059 -1.468 0.000 1.218 244 L HN 0.771 nan 8.230 nan 0.000 0.420 245 F N 5.980 125.814 119.950 -0.194 0.000 2.371 245 F HA 0.639 5.165 4.527 -0.002 0.000 0.363 245 F C -0.923 174.793 175.800 -0.140 0.000 1.122 245 F CA -0.353 57.596 58.000 -0.084 0.000 1.129 245 F CB 0.588 39.560 39.000 -0.046 0.000 1.173 245 F HN 0.334 nan 8.300 nan 0.000 0.489 246 L N 5.670 126.716 121.223 -0.294 0.000 2.341 246 L HA 0.532 4.870 4.340 -0.004 0.000 0.267 246 L C -1.164 175.450 176.870 -0.427 0.000 1.009 246 L CA -0.993 53.698 54.840 -0.249 0.000 0.819 246 L CB 2.149 44.048 42.059 -0.268 0.000 1.323 246 L HN 0.412 nan 8.230 nan 0.000 0.425 247 F N -0.117 119.799 119.950 -0.057 0.000 2.469 247 F HA 0.230 4.754 4.527 -0.005 0.000 0.332 247 F C 0.758 176.514 175.800 -0.074 0.000 1.103 247 F CA -0.383 57.626 58.000 0.016 0.000 0.979 247 F CB 1.283 40.347 39.000 0.107 0.000 1.137 247 F HN 0.381 nan 8.300 nan 0.000 0.463 248 Y N 1.841 122.226 120.300 0.141 0.000 2.102 248 Y HA -0.302 4.245 4.550 -0.004 0.000 0.280 248 Y C 1.945 177.937 175.900 0.153 0.000 1.178 248 Y CA 2.229 60.418 58.100 0.147 0.000 1.146 248 Y CB -0.112 38.462 38.460 0.190 0.000 0.968 248 Y HN 0.644 nan 8.280 nan 0.000 0.504 249 E N 0.280 120.562 120.200 0.137 0.000 2.118 249 E HA -0.208 4.139 4.350 -0.004 0.000 0.195 249 E C 1.865 178.433 176.600 -0.053 0.000 0.992 249 E CA 1.591 58.003 56.400 0.020 0.000 0.804 249 E CB -0.355 29.421 29.700 0.126 0.000 0.741 249 E HN 0.542 nan 8.360 nan 0.000 0.458 250 D N -0.501 119.888 120.400 -0.018 0.000 2.144 250 D HA -0.151 4.487 4.640 -0.004 0.000 0.199 250 D C 1.697 177.963 176.300 -0.057 0.000 0.984 250 D CA 0.889 54.867 54.000 -0.036 0.000 0.834 250 D CB -0.289 40.506 40.800 -0.008 0.000 0.955 250 D HN 0.380 nan 8.370 nan 0.000 0.465 251 Y N 0.765 121.003 120.300 -0.104 0.000 2.207 251 Y HA -0.166 4.382 4.550 -0.003 0.000 0.287 251 Y C 2.506 178.302 175.900 -0.174 0.000 1.156 251 Y CA 0.351 58.362 58.100 -0.148 0.000 1.182 251 Y CB -0.085 38.246 38.460 -0.215 0.000 0.979 251 Y HN -0.036 nan 8.280 nan 0.000 0.521 252 L N -0.369 120.795 121.223 -0.098 0.000 2.095 252 L HA -0.172 4.166 4.340 -0.004 0.000 0.204 252 L C 2.351 179.199 176.870 -0.038 0.000 1.080 252 L CA 1.191 55.972 54.840 -0.099 0.000 0.759 252 L CB -0.439 41.528 42.059 -0.154 0.000 0.914 252 L HN 0.114 nan 8.230 nan 0.000 0.439 253 K N -0.571 119.813 120.400 -0.026 0.000 2.057 253 K HA -0.128 4.189 4.320 -0.004 0.000 0.206 253 K C 0.144 176.752 176.600 0.012 0.000 1.050 253 K CA 1.091 57.375 56.287 -0.005 0.000 0.935 253 K CB 0.130 32.630 32.500 -0.000 0.000 0.715 253 K HN 0.069 nan 8.250 nan 0.000 0.439 254 D N -0.199 120.217 120.400 0.026 0.000 2.823 254 D HA 0.046 4.684 4.640 -0.004 0.000 0.255 254 D C 0.175 176.519 176.300 0.073 0.000 1.257 254 D CA -0.150 53.875 54.000 0.043 0.000 0.803 254 D CB 0.385 41.209 40.800 0.040 0.000 1.384 254 D HN -0.158 nan 8.370 nan 0.000 0.541 255 L N 2.915 124.184 121.223 0.076 0.000 1.994 255 L HA 0.136 4.474 4.340 -0.004 0.000 0.208 255 L C -0.947 175.985 176.870 0.105 0.000 1.071 255 L CA 2.037 56.943 54.840 0.109 0.000 0.745 255 L CB -0.864 41.234 42.059 0.065 0.000 0.892 255 L HN 0.210 nan 8.230 nan 0.000 0.431 256 P HA -0.159 nan 4.420 nan 0.000 0.216 256 P C 1.597 178.947 177.300 0.083 0.000 1.157 256 P CA 1.979 65.125 63.100 0.076 0.000 0.880 256 P CB -0.433 31.302 31.700 0.059 0.000 0.791 257 G N -1.016 107.830 108.800 0.076 0.000 2.422 257 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.218 257 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.218 257 G C 1.596 176.549 174.900 0.087 0.000 1.146 257 G CA 0.960 46.104 45.100 0.073 0.000 0.769 257 G HN 0.235 nan 8.290 nan 0.000 0.547 258 S N 0.268 116.034 115.700 0.110 0.000 2.414 258 S HA 0.074 4.542 4.470 -0.004 0.000 0.227 258 S C 2.205 176.906 174.600 0.169 0.000 1.022 258 S CA 0.325 58.602 58.200 0.128 0.000 0.958 258 S CB -0.064 63.227 63.200 0.152 0.000 0.797 258 S HN 0.362 nan 8.310 nan 0.000 0.493 259 I N 1.923 122.592 120.570 0.166 0.000 2.202 259 I HA -0.198 3.970 4.170 -0.004 0.000 0.242 259 I C 2.711 178.907 176.117 0.132 0.000 1.091 259 I CA 1.139 62.531 61.300 0.154 0.000 1.368 259 I CB -0.439 37.637 38.000 0.126 0.000 1.058 259 I HN 0.270 nan 8.210 nan 0.000 0.410 260 A N 0.673 123.559 122.820 0.110 0.000 1.940 260 A HA -0.216 4.102 4.320 -0.004 0.000 0.219 260 A C 2.386 180.035 177.584 0.108 0.000 1.176 260 A CA 1.509 53.605 52.037 0.098 0.000 0.631 260 A CB -0.571 18.478 19.000 0.081 0.000 0.814 260 A HN 0.314 nan 8.150 nan 0.000 0.446 261 R N -0.642 119.924 120.500 0.110 0.000 2.073 261 R HA -0.084 4.254 4.340 -0.004 0.000 0.234 261 R C 2.029 178.425 176.300 0.160 0.000 1.134 261 R CA 1.699 57.868 56.100 0.115 0.000 0.952 261 R CB -0.539 29.812 30.300 0.084 0.000 0.850 261 R HN 0.588 nan 8.270 nan 0.000 0.433 262 I N 0.638 121.311 120.570 0.171 0.000 2.179 262 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 262 I C 2.666 178.930 176.117 0.246 0.000 1.088 262 I CA 1.376 62.816 61.300 0.233 0.000 1.357 262 I CB -0.454 37.683 38.000 0.228 0.000 1.051 262 I HN 0.196 nan 8.210 nan 0.000 0.409 263 A N 0.479 123.401 122.820 0.171 0.000 1.883 263 A HA -0.281 4.037 4.320 -0.004 0.000 0.217 263 A C 1.930 179.587 177.584 0.122 0.000 1.186 263 A CA 2.386 54.499 52.037 0.127 0.000 0.624 263 A CB -0.813 18.243 19.000 0.094 0.000 0.822 263 A HN 0.360 nan 8.150 nan 0.000 0.444 264 D N -1.367 119.114 120.400 0.135 0.000 2.104 264 D HA -0.156 4.482 4.640 -0.004 0.000 0.194 264 D C 1.554 177.950 176.300 0.160 0.000 0.994 264 D CA 1.493 55.569 54.000 0.125 0.000 0.830 264 D CB -0.305 40.571 40.800 0.125 0.000 0.959 264 D HN 0.429 nan 8.370 nan 0.000 0.452 265 F N 0.783 120.765 119.950 0.052 0.000 2.095 265 F HA -0.076 4.449 4.527 -0.004 0.000 0.298 265 F C 1.570 177.398 175.800 0.045 0.000 1.104 265 F CA 1.210 59.242 58.000 0.053 0.000 1.232 265 F CB -0.246 38.796 39.000 0.069 0.000 0.987 265 F HN -0.074 nan 8.300 nan 0.000 0.475 266 L N 0.199 121.425 121.223 0.005 0.000 2.645 266 L HA 0.234 4.571 4.340 -0.004 0.000 0.235 266 L C 1.223 178.042 176.870 -0.086 0.000 1.150 266 L CA 0.397 55.171 54.840 -0.111 0.000 0.911 266 L CB -1.261 40.808 42.059 0.017 0.000 1.077 266 L HN 0.370 nan 8.230 nan 0.000 0.438 267 G N 0.871 109.637 108.800 -0.057 0.000 2.333 267 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.296 267 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.296 267 G C -0.071 174.819 174.900 -0.017 0.000 1.059 267 G CA 0.052 45.129 45.100 -0.038 0.000 1.050 267 G HN 0.269 nan 8.290 nan 0.000 0.508 268 K N -0.428 119.977 120.400 0.008 0.000 2.464 268 K HA 0.450 4.767 4.320 -0.004 0.000 0.253 268 K C -0.493 176.122 176.600 0.025 0.000 0.933 268 K CA -1.100 55.194 56.287 0.011 0.000 0.801 268 K CB 1.943 34.451 32.500 0.012 0.000 1.271 268 K HN 0.033 nan 8.250 nan 0.000 0.430 269 K N 3.061 123.473 120.400 0.019 0.000 2.234 269 K HA 0.434 4.752 4.320 -0.004 0.000 0.277 269 K C -0.423 176.195 176.600 0.030 0.000 1.038 269 K CA -0.414 55.888 56.287 0.026 0.000 0.888 269 K CB 0.446 32.958 32.500 0.019 0.000 1.091 269 K HN 0.530 nan 8.250 nan 0.000 0.467 270 L N 2.688 123.935 121.223 0.040 0.000 2.329 270 L HA 0.345 4.683 4.340 -0.004 0.000 0.279 270 L C 0.649 177.546 176.870 0.045 0.000 1.014 270 L CA -0.858 54.010 54.840 0.045 0.000 0.814 270 L CB 1.868 43.962 42.059 0.057 0.000 1.257 270 L HN 0.619 nan 8.230 nan 0.000 0.424 271 S N 0.660 116.387 115.700 0.044 0.000 2.592 271 S HA 0.129 4.596 4.470 -0.004 0.000 0.271 271 S C 0.892 175.520 174.600 0.047 0.000 1.326 271 S CA -0.686 57.539 58.200 0.041 0.000 1.024 271 S CB 1.735 64.958 63.200 0.038 0.000 0.921 271 S HN 0.624 nan 8.310 nan 0.000 0.527 272 E N 1.397 121.622 120.200 0.042 0.000 2.136 272 E HA -0.239 4.109 4.350 -0.004 0.000 0.202 272 E C 1.672 178.301 176.600 0.049 0.000 1.019 272 E CA 2.020 58.446 56.400 0.044 0.000 0.819 272 E CB -0.247 29.475 29.700 0.036 0.000 0.739 272 E HN 0.831 nan 8.360 nan 0.000 0.458 273 E N 0.221 120.449 120.200 0.046 0.000 2.106 273 E HA -0.136 4.212 4.350 -0.004 0.000 0.192 273 E C 2.198 178.838 176.600 0.067 0.000 0.984 273 E CA 0.840 57.269 56.400 0.048 0.000 0.806 273 E CB -0.109 29.615 29.700 0.040 0.000 0.750 273 E HN 0.285 nan 8.360 nan 0.000 0.458 274 Q N 0.119 119.964 119.800 0.076 0.000 2.084 274 Q HA -0.150 4.188 4.340 -0.004 0.000 0.202 274 Q C 2.251 178.322 176.000 0.117 0.000 0.978 274 Q CA 1.189 57.055 55.803 0.105 0.000 0.844 274 Q CB -0.162 28.628 28.738 0.087 0.000 0.898 274 Q HN 0.350 nan 8.270 nan 0.000 0.426 275 I N 0.342 120.967 120.570 0.092 0.000 2.179 275 I HA -0.304 3.864 4.170 -0.004 0.000 0.242 275 I C 2.463 178.638 176.117 0.096 0.000 1.088 275 I CA 0.994 62.350 61.300 0.094 0.000 1.357 275 I CB -0.201 37.846 38.000 0.079 0.000 1.051 275 I HN 0.214 nan 8.210 nan 0.000 0.409 276 Q N 0.845 120.692 119.800 0.078 0.000 2.061 276 Q HA -0.223 4.114 4.340 -0.004 0.000 0.204 276 Q C 2.245 178.289 176.000 0.074 0.000 0.984 276 Q CA 1.733 57.575 55.803 0.066 0.000 0.846 276 Q CB -0.340 28.426 28.738 0.048 0.000 0.902 276 Q HN 0.253 nan 8.270 nan 0.000 0.421 277 R N -0.625 119.924 120.500 0.081 0.000 2.103 277 R HA -0.114 4.224 4.340 -0.004 0.000 0.242 277 R C 2.221 178.612 176.300 0.152 0.000 1.142 277 R CA 1.301 57.443 56.100 0.069 0.000 0.960 277 R CB -0.354 29.992 30.300 0.077 0.000 0.858 277 R HN 0.306 nan 8.270 nan 0.000 0.439 278 L N -0.339 121.026 121.223 0.236 0.000 2.093 278 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 278 L C 2.403 179.395 176.870 0.203 0.000 1.085 278 L CA 1.104 56.111 54.840 0.278 0.000 0.755 278 L CB -0.254 41.927 42.059 0.203 0.000 0.904 278 L HN 0.272 nan 8.230 nan 0.000 0.435 279 S N -0.287 115.491 115.700 0.130 0.000 2.356 279 S HA -0.204 4.264 4.470 -0.004 0.000 0.223 279 S C 1.742 176.386 174.600 0.073 0.000 1.032 279 S CA 1.368 59.618 58.200 0.083 0.000 1.005 279 S CB -0.026 63.213 63.200 0.065 0.000 0.867 279 S HN 0.429 nan 8.310 nan 0.000 0.449 280 E N -0.273 119.973 120.200 0.077 0.000 2.085 280 E HA -0.224 4.123 4.350 -0.004 0.000 0.194 280 E C 1.915 178.563 176.600 0.080 0.000 0.994 280 E CA 1.376 57.809 56.400 0.055 0.000 0.801 280 E CB -0.219 29.498 29.700 0.028 0.000 0.743 280 E HN 0.602 nan 8.360 nan 0.000 0.453 281 H N -0.161 118.932 119.070 0.038 0.000 2.457 281 H HA -0.066 4.488 4.556 -0.004 0.000 0.297 281 H C 1.315 176.699 175.328 0.094 0.000 1.092 281 H CA 1.028 57.133 56.048 0.094 0.000 1.309 281 H CB 0.203 30.102 29.762 0.229 0.000 1.382 281 H HN 0.052 nan 8.280 nan 0.000 0.535 282 L N 0.932 122.133 121.223 -0.037 0.000 2.667 282 L HA 0.069 4.406 4.340 -0.004 0.000 0.232 282 L C 0.397 177.170 176.870 -0.162 0.000 1.138 282 L CA 0.214 54.886 54.840 -0.280 0.000 0.921 282 L CB -1.450 40.420 42.059 -0.315 0.000 1.180 282 L HN 0.445 nan 8.230 nan 0.000 0.487 283 N N -0.042 118.635 118.700 -0.039 0.000 2.219 283 N HA -0.221 4.516 4.740 -0.004 0.000 0.263 283 N C 1.167 176.721 175.510 0.073 0.000 1.269 283 N CA 0.020 53.087 53.050 0.028 0.000 0.831 283 N CB 0.526 39.030 38.487 0.028 0.000 1.059 283 N HN 0.041 nan 8.380 nan 0.000 0.475 284 F N 3.920 123.862 119.950 -0.013 0.000 2.095 284 F HA -0.150 4.374 4.527 -0.004 0.000 0.298 284 F C 2.157 177.987 175.800 0.050 0.000 1.104 284 F CA 1.485 59.501 58.000 0.026 0.000 1.232 284 F CB 0.058 39.067 39.000 0.015 0.000 0.987 284 F HN 0.613 nan 8.300 nan 0.000 0.475 285 E N 0.333 120.556 120.200 0.039 0.000 2.106 285 E HA -0.198 4.150 4.350 -0.004 0.000 0.192 285 E C 2.143 178.680 176.600 -0.104 0.000 0.984 285 E CA 0.919 57.283 56.400 -0.060 0.000 0.806 285 E CB -0.345 29.373 29.700 0.031 0.000 0.750 285 E HN 0.438 nan 8.360 nan 0.000 0.458 286 K N 0.073 120.441 120.400 -0.053 0.000 1.973 286 K HA -0.148 4.169 4.320 -0.004 0.000 0.212 286 K C 2.065 178.615 176.600 -0.083 0.000 1.047 286 K CA 1.108 57.360 56.287 -0.058 0.000 0.937 286 K CB -0.374 32.106 32.500 -0.033 0.000 0.721 286 K HN -0.055 nan 8.250 nan 0.000 0.440 287 F N 2.272 122.062 119.950 -0.266 0.000 2.063 287 F HA -0.319 4.206 4.527 -0.004 0.000 0.298 287 F C 2.232 177.856 175.800 -0.293 0.000 1.105 287 F CA 1.996 59.818 58.000 -0.295 0.000 1.215 287 F CB -0.312 38.521 39.000 -0.279 0.000 0.972 287 F HN 0.059 nan 8.300 nan 0.000 0.483 288 K N -0.215 119.993 120.400 -0.319 0.000 2.173 288 K HA -0.214 4.104 4.320 -0.004 0.000 0.207 288 K C 0.816 177.250 176.600 -0.277 0.000 1.046 288 K CA 1.634 57.677 56.287 -0.406 0.000 0.929 288 K CB -0.278 31.865 32.500 -0.595 0.000 0.720 288 K HN 0.306 nan 8.250 nan 0.000 0.453 289 N N 1.376 119.941 118.700 -0.225 0.000 2.321 289 N HA -0.031 4.707 4.740 -0.004 0.000 0.242 289 N C -0.674 174.739 175.510 -0.161 0.000 1.141 289 N CA -0.010 52.943 53.050 -0.162 0.000 0.864 289 N CB 0.236 38.651 38.487 -0.120 0.000 1.100 289 N HN 0.124 nan 8.380 nan 0.000 0.510 290 N N 0.445 119.005 118.700 -0.234 0.000 2.439 290 N HA 0.151 4.888 4.740 -0.004 0.000 0.249 290 N C 1.266 176.647 175.510 -0.215 0.000 1.003 290 N CA -0.202 52.704 53.050 -0.240 0.000 0.942 290 N CB 1.196 39.458 38.487 -0.375 0.000 1.115 290 N HN 0.136 nan 8.380 nan 0.000 0.505 291 G N 2.695 111.413 108.800 -0.136 0.000 2.462 291 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.220 291 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.220 291 G C 1.222 176.086 174.900 -0.059 0.000 1.121 291 G CA 1.007 46.059 45.100 -0.081 0.000 0.758 291 G HN 0.668 nan 8.290 nan 0.000 0.559 292 A N 0.085 122.822 122.820 -0.137 0.000 2.014 292 A HA 0.224 4.541 4.320 -0.004 0.000 0.218 292 A C 2.388 179.899 177.584 -0.122 0.000 1.163 292 A CA 2.083 54.043 52.037 -0.129 0.000 0.652 292 A CB -0.209 18.675 19.000 -0.193 0.000 0.808 292 A HN 0.991 nan 8.150 nan 0.000 0.449 293 V N -2.593 117.168 119.914 -0.256 0.000 3.604 293 V HA 0.119 4.237 4.120 -0.004 0.000 0.277 293 V C 0.871 176.803 176.094 -0.271 0.000 1.399 293 V CA 0.788 62.892 62.300 -0.326 0.000 1.034 293 V CB -0.544 30.911 31.823 -0.612 0.000 0.824 293 V HN 0.552 nan 8.190 nan 0.000 0.439 294 N N 0.595 119.152 118.700 -0.238 0.000 2.322 294 N HA 0.104 4.841 4.740 -0.004 0.000 0.194 294 N C 0.952 176.372 175.510 -0.149 0.000 1.126 294 N CA 0.280 53.255 53.050 -0.125 0.000 0.845 294 N CB -0.262 38.151 38.487 -0.124 0.000 0.976 294 N HN 0.463 nan 8.380 nan 0.000 0.475 295 M N -0.936 118.464 119.600 -0.334 0.000 2.375 295 M HA -0.204 4.274 4.480 -0.004 0.000 0.197 295 M C -0.174 175.946 176.300 -0.300 0.000 0.414 295 M CA 0.780 55.745 55.300 -0.559 0.000 0.442 295 M CB -1.420 30.646 32.600 -0.889 0.000 1.527 295 M HN 0.245 nan 8.290 nan 0.000 0.864 296 E N 1.257 121.376 120.200 -0.135 0.000 2.511 296 E HA -0.076 4.272 4.350 -0.004 0.000 0.196 296 E C 1.435 178.029 176.600 -0.010 0.000 1.066 296 E CA 0.963 57.343 56.400 -0.034 0.000 0.871 296 E CB -0.004 29.698 29.700 0.004 0.000 0.863 296 E HN 0.718 nan 8.360 nan 0.000 0.520 297 D N 0.017 120.384 120.400 -0.055 0.000 2.144 297 D HA -0.218 4.419 4.640 -0.004 0.000 0.199 297 D C 1.410 177.789 176.300 0.131 0.000 0.984 297 D CA 0.842 54.840 54.000 -0.003 0.000 0.834 297 D CB -0.545 40.155 40.800 -0.168 0.000 0.955 297 D HN 0.217 nan 8.370 nan 0.000 0.465 298 Y N 1.356 121.578 120.300 -0.130 0.000 2.274 298 Y HA -0.040 4.507 4.550 -0.004 0.000 0.290 298 Y C 2.691 178.564 175.900 -0.045 0.000 1.145 298 Y CA 0.125 58.168 58.100 -0.094 0.000 1.203 298 Y CB -0.848 37.548 38.460 -0.106 0.000 0.984 298 Y HN -0.010 nan 8.280 nan 0.000 0.533 299 R N 0.588 121.161 120.500 0.122 0.000 2.096 299 R HA -0.204 4.134 4.340 -0.004 0.000 0.235 299 R C 2.010 178.337 176.300 0.046 0.000 1.127 299 R CA 1.737 57.875 56.100 0.064 0.000 0.968 299 R CB -0.139 30.182 30.300 0.035 0.000 0.861 299 R HN 0.240 nan 8.270 nan 0.000 0.440 300 E N 0.271 120.498 120.200 0.045 0.000 2.110 300 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 300 E C 1.810 178.420 176.600 0.017 0.000 0.988 300 E CA 1.528 57.945 56.400 0.029 0.000 0.804 300 E CB -0.024 29.695 29.700 0.031 0.000 0.745 300 E HN 0.405 nan 8.360 nan 0.000 0.458 301 I N -1.131 119.451 120.570 0.019 0.000 2.179 301 I HA -0.154 4.013 4.170 -0.004 0.000 0.242 301 I C 1.658 177.767 176.117 -0.014 0.000 1.088 301 I CA 1.269 62.567 61.300 -0.004 0.000 1.357 301 I CB -0.188 37.788 38.000 -0.040 0.000 1.051 301 I HN 0.402 nan 8.210 nan 0.000 0.409 302 G N 1.086 109.889 108.800 0.004 0.000 2.151 302 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.140 302 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.140 302 G C 0.595 175.515 174.900 0.033 0.000 1.020 302 G CA 0.110 45.209 45.100 -0.001 0.000 0.688 302 G HN 0.510 nan 8.290 nan 0.000 0.500 303 I N -1.616 118.999 120.570 0.075 0.000 3.941 303 I HA 0.612 4.779 4.170 -0.004 0.000 0.335 303 I C 0.216 176.478 176.117 0.242 0.000 1.402 303 I CA -0.499 60.893 61.300 0.154 0.000 1.112 303 I CB 0.239 38.306 38.000 0.112 0.000 1.043 303 I HN -0.011 nan 8.210 nan 0.000 0.395 304 L N 2.188 123.514 121.223 0.171 0.000 2.346 304 L HA 0.784 5.121 4.340 -0.004 0.000 0.276 304 L C 0.369 177.219 176.870 -0.033 0.000 1.006 304 L CA -0.922 53.943 54.840 0.040 0.000 0.817 304 L CB 1.903 43.967 42.059 0.008 0.000 1.272 304 L HN 0.187 nan 8.230 nan 0.000 0.421 305 A N 1.820 124.435 122.820 -0.342 0.000 2.388 305 A HA 0.263 4.581 4.320 -0.004 0.000 0.257 305 A C -0.320 177.148 177.584 -0.194 0.000 1.095 305 A CA -0.576 51.245 52.037 -0.360 0.000 0.791 305 A CB 0.081 18.644 19.000 -0.729 0.000 1.029 305 A HN 0.705 nan 8.150 nan 0.000 0.489 306 D N 0.705 121.053 120.400 -0.086 0.000 2.478 306 D HA 0.341 4.979 4.640 -0.004 0.000 0.234 306 D C 1.404 177.642 176.300 -0.104 0.000 1.154 306 D CA 1.950 55.904 54.000 -0.077 0.000 0.874 306 D CB 0.586 41.379 40.800 -0.013 0.000 1.198 306 D HN 1.061 nan 8.370 nan 0.000 0.455 307 G N 1.970 110.712 108.800 -0.096 0.000 3.206 307 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.217 307 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.217 307 G C 0.255 175.094 174.900 -0.102 0.000 1.350 307 G CA -0.097 44.977 45.100 -0.044 0.000 0.836 307 G HN 0.528 nan 8.290 nan 0.000 0.548 308 E N 1.969 122.050 120.200 -0.199 0.000 2.374 308 E HA 0.576 4.924 4.350 -0.004 0.000 0.260 308 E C -0.096 176.237 176.600 -0.446 0.000 1.101 308 E CA 0.086 56.370 56.400 -0.193 0.000 0.907 308 E CB 0.654 30.249 29.700 -0.174 0.000 1.014 308 E HN 0.681 nan 8.360 nan 0.000 0.427 309 H N 0.340 119.403 119.070 -0.012 0.000 3.046 309 H HA 0.090 4.643 4.556 -0.004 0.000 0.363 309 H C 0.208 175.580 175.328 0.073 0.000 1.203 309 H CA -0.542 55.520 56.048 0.023 0.000 1.169 309 H CB 0.924 30.688 29.762 0.004 0.000 1.851 309 H HN 0.441 nan 8.280 nan 0.000 0.546 310 F N 1.452 121.444 119.950 0.070 0.000 2.186 310 F HA 0.090 4.614 4.527 -0.004 0.000 0.299 310 F C 0.655 176.502 175.800 0.077 0.000 1.090 310 F CA 1.004 59.038 58.000 0.057 0.000 1.307 310 F CB 0.240 39.238 39.000 -0.004 0.000 1.019 310 F HN 0.349 nan 8.300 nan 0.000 0.489 311 I N 0.785 121.400 120.570 0.076 0.000 2.330 311 I HA 0.226 4.393 4.170 -0.004 0.000 0.286 311 I C 0.779 176.951 176.117 0.091 0.000 1.025 311 I CA -0.173 61.133 61.300 0.010 0.000 1.197 311 I CB 1.402 39.356 38.000 -0.077 0.000 1.358 311 I HN -0.035 nan 8.210 nan 0.000 0.467 312 R N 4.455 125.076 120.500 0.202 0.000 1.799 312 R HA 0.313 4.651 4.340 -0.004 0.000 0.150 312 R C 1.451 177.943 176.300 0.320 0.000 1.953 312 R CA 0.064 56.265 56.100 0.167 0.000 1.598 312 R CB 0.271 30.569 30.300 -0.003 0.000 1.119 312 R HN 0.390 nan 8.270 nan 0.000 0.479 313 K N -0.906 119.555 120.400 0.102 0.000 2.313 313 K HA 0.135 4.453 4.320 -0.004 0.000 0.197 313 K C 0.352 176.511 176.600 -0.735 0.000 1.061 313 K CA 0.789 57.000 56.287 -0.127 0.000 0.980 313 K CB 0.943 33.369 32.500 -0.122 0.000 0.888 313 K HN 0.679 nan 8.250 nan 0.000 0.502 314 G N 3.164 111.603 108.800 -0.602 0.000 2.221 314 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.265 314 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.265 314 G C -0.214 174.465 174.900 -0.368 0.000 1.041 314 G CA 0.610 45.279 45.100 -0.720 0.000 0.807 314 G HN 0.169 nan 8.290 nan 0.000 0.502 315 K N -0.609 119.687 120.400 -0.174 0.000 2.295 315 K HA 0.836 5.154 4.320 -0.004 0.000 0.239 315 K C 0.017 176.677 176.600 0.100 0.000 0.991 315 K CA -0.239 56.015 56.287 -0.055 0.000 0.845 315 K CB 2.210 34.650 32.500 -0.099 0.000 1.197 315 K HN 0.618 nan 8.250 nan 0.000 0.441 316 A N -0.436 122.445 122.820 0.102 0.000 2.324 316 A HA 0.621 4.938 4.320 -0.004 0.000 0.330 316 A C 0.678 178.313 177.584 0.085 0.000 1.165 316 A CA 0.153 52.285 52.037 0.157 0.000 0.813 316 A CB 0.685 19.779 19.000 0.156 0.000 1.197 316 A HN 0.853 nan 8.150 nan 0.000 0.484 317 G N -0.091 108.790 108.800 0.135 0.000 2.143 317 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.249 317 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.249 317 G C 0.767 175.569 174.900 -0.164 0.000 0.981 317 G CA 0.370 45.494 45.100 0.040 0.000 0.665 317 G HN 1.031 nan 8.290 nan 0.000 0.528 318 C N 1.674 120.957 119.300 -0.028 0.000 2.576 318 C HA 0.173 4.630 4.460 -0.004 0.000 0.267 318 C C 2.510 177.541 174.990 0.069 0.000 1.364 318 C CA 0.584 59.587 59.018 -0.026 0.000 1.723 318 C CB -1.727 26.033 27.740 0.033 0.000 1.778 318 C HN 0.790 nan 8.230 nan 0.000 0.572 319 W N 1.203 122.516 121.300 0.022 0.000 2.425 319 W HA -0.084 4.574 4.660 -0.002 0.000 0.277 319 W C 1.748 178.365 176.519 0.163 0.000 1.231 319 W CA 0.286 57.673 57.345 0.070 0.000 1.248 319 W CB -1.126 28.236 29.460 -0.162 0.000 1.117 319 W HN 0.252 nan 8.180 nan 0.000 0.568 320 R N 0.848 120.828 120.500 -0.867 0.000 2.249 320 R HA -0.130 4.208 4.340 -0.004 0.000 0.230 320 R C 1.429 177.586 176.300 -0.238 0.000 1.121 320 R CA 1.842 57.462 56.100 -0.800 0.000 0.997 320 R CB -0.406 29.354 30.300 -0.900 0.000 0.867 320 R HN 0.030 nan 8.270 nan 0.000 0.465 321 D N -1.499 118.833 120.400 -0.114 0.000 2.347 321 D HA -0.053 4.584 4.640 -0.004 0.000 0.213 321 D C 0.643 176.796 176.300 -0.246 0.000 0.985 321 D CA 0.984 54.883 54.000 -0.169 0.000 0.879 321 D CB 0.277 40.942 40.800 -0.224 0.000 0.919 321 D HN 0.290 nan 8.370 nan 0.000 0.526 322 Y N -1.519 118.776 120.300 -0.008 0.000 2.526 322 Y HA 0.230 4.778 4.550 -0.004 0.000 0.265 322 Y C 0.305 176.221 175.900 0.026 0.000 1.092 322 Y CA -0.370 57.685 58.100 -0.075 0.000 1.277 322 Y CB 0.351 38.556 38.460 -0.427 0.000 1.228 322 Y HN -0.237 nan 8.280 nan 0.000 0.507 323 F N 2.454 122.524 119.950 0.200 0.000 2.410 323 F HA 0.251 4.775 4.527 -0.004 0.000 0.348 323 F C 0.431 176.266 175.800 0.059 0.000 1.106 323 F CA -1.610 56.475 58.000 0.142 0.000 1.163 323 F CB 0.351 39.495 39.000 0.239 0.000 1.129 323 F HN 0.068 nan 8.300 nan 0.000 0.516 324 D N 1.079 121.565 120.400 0.143 0.000 2.423 324 D HA 0.205 4.842 4.640 -0.004 0.000 0.255 324 D C 0.800 177.172 176.300 0.120 0.000 1.174 324 D CA -0.466 53.590 54.000 0.093 0.000 1.008 324 D CB 0.543 41.365 40.800 0.037 0.000 1.101 324 D HN 0.399 nan 8.370 nan 0.000 0.516 325 E N -0.263 119.983 120.200 0.077 0.000 2.048 325 E HA -0.234 4.113 4.350 -0.004 0.000 0.202 325 E C 2.273 178.924 176.600 0.086 0.000 1.021 325 E CA 3.006 59.450 56.400 0.074 0.000 0.825 325 E CB -1.043 28.684 29.700 0.046 0.000 0.756 325 E HN 0.710 nan 8.360 nan 0.000 0.454 326 E N 0.682 120.924 120.200 0.070 0.000 2.058 326 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 326 E C 1.964 178.623 176.600 0.098 0.000 0.997 326 E CA 1.850 58.293 56.400 0.072 0.000 0.801 326 E CB -0.787 28.946 29.700 0.054 0.000 0.746 326 E HN 0.315 nan 8.360 nan 0.000 0.450 327 M N 0.362 120.023 119.600 0.102 0.000 2.117 327 M HA -0.119 4.359 4.480 -0.004 0.000 0.262 327 M C 2.591 179.024 176.300 0.223 0.000 1.065 327 M CA 2.188 57.561 55.300 0.122 0.000 1.114 327 M CB -0.082 32.508 32.600 -0.017 0.000 1.361 327 M HN 0.392 nan 8.290 nan 0.000 0.408 328 T N 0.177 114.876 114.554 0.241 0.000 2.788 328 T HA -0.102 4.245 4.350 -0.004 0.000 0.268 328 T C 1.826 176.582 174.700 0.094 0.000 1.044 328 T CA 0.899 63.110 62.100 0.184 0.000 1.139 328 T CB -0.064 68.951 68.868 0.244 0.000 0.867 328 T HN 0.250 nan 8.240 nan 0.000 0.454 329 K N 1.319 121.782 120.400 0.105 0.000 2.001 329 K HA -0.049 4.269 4.320 -0.004 0.000 0.208 329 K C 2.390 179.055 176.600 0.107 0.000 1.048 329 K CA 1.088 57.428 56.287 0.088 0.000 0.932 329 K CB -0.645 31.902 32.500 0.078 0.000 0.715 329 K HN 0.427 nan 8.250 nan 0.000 0.437 330 Q N 0.668 120.549 119.800 0.134 0.000 2.096 330 Q HA -0.211 4.127 4.340 -0.004 0.000 0.208 330 Q C 1.966 178.120 176.000 0.256 0.000 0.993 330 Q CA 2.258 58.164 55.803 0.173 0.000 0.862 330 Q CB -0.165 28.680 28.738 0.178 0.000 0.915 330 Q HN 0.332 nan 8.270 nan 0.000 0.416 331 A N 0.250 123.225 122.820 0.258 0.000 1.933 331 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 331 A C 1.864 179.576 177.584 0.212 0.000 1.175 331 A CA 1.662 53.893 52.037 0.324 0.000 0.628 331 A CB -0.625 18.274 19.000 -0.169 0.000 0.814 331 A HN 0.603 nan 8.150 nan 0.000 0.444 332 E N -0.466 119.779 120.200 0.074 0.000 2.106 332 E HA -0.178 4.170 4.350 -0.004 0.000 0.192 332 E C 2.077 178.721 176.600 0.074 0.000 0.984 332 E CA 1.265 57.687 56.400 0.036 0.000 0.806 332 E CB -0.056 29.657 29.700 0.022 0.000 0.750 332 E HN 0.611 nan 8.360 nan 0.000 0.458 333 K N -0.424 120.051 120.400 0.126 0.000 2.103 333 K HA -0.160 4.158 4.320 -0.004 0.000 0.204 333 K C 1.885 178.592 176.600 0.177 0.000 1.052 333 K CA 1.096 57.458 56.287 0.124 0.000 0.945 333 K CB -0.190 32.388 32.500 0.131 0.000 0.722 333 K HN 0.185 nan 8.250 nan 0.000 0.443 334 W N 1.642 122.984 121.300 0.070 0.000 2.378 334 W HA -0.094 4.564 4.660 -0.003 0.000 0.313 334 W C 1.522 178.054 176.519 0.020 0.000 1.197 334 W CA 1.288 58.690 57.345 0.096 0.000 1.304 334 W CB -0.366 29.228 29.460 0.223 0.000 1.148 334 W HN -0.043 nan 8.180 nan 0.000 0.494 335 I N 0.881 121.419 120.570 -0.052 0.000 2.286 335 I HA -0.306 3.862 4.170 -0.004 0.000 0.248 335 I C 2.396 178.320 176.117 -0.322 0.000 1.115 335 I CA 1.787 62.904 61.300 -0.305 0.000 1.392 335 I CB -0.679 37.286 38.000 -0.058 0.000 1.065 335 I HN -0.073 nan 8.210 nan 0.000 0.418 336 K N 1.078 121.386 120.400 -0.154 0.000 2.032 336 K HA -0.215 4.103 4.320 -0.004 0.000 0.209 336 K C 1.644 178.143 176.600 -0.168 0.000 1.048 336 K CA 1.836 58.050 56.287 -0.122 0.000 0.927 336 K CB -0.048 32.425 32.500 -0.045 0.000 0.712 336 K HN 0.204 nan 8.250 nan 0.000 0.441 337 D N 0.029 120.325 120.400 -0.173 0.000 2.149 337 D HA -0.096 4.541 4.640 -0.004 0.000 0.201 337 D C 1.304 177.434 176.300 -0.283 0.000 0.972 337 D CA 0.849 54.750 54.000 -0.165 0.000 0.835 337 D CB -0.224 40.531 40.800 -0.076 0.000 0.966 337 D HN 0.268 nan 8.370 nan 0.000 0.476 338 N N 0.128 118.508 118.700 -0.534 0.000 2.467 338 N HA 0.032 4.770 4.740 -0.004 0.000 0.184 338 N C 1.411 176.563 175.510 -0.596 0.000 1.106 338 N CA 0.213 52.825 53.050 -0.731 0.000 0.892 338 N CB 0.653 38.217 38.487 -1.539 0.000 0.969 338 N HN 0.266 nan 8.380 nan 0.000 0.454 339 L N -0.016 120.943 121.223 -0.440 0.000 2.638 339 L HA 0.168 4.506 4.340 -0.004 0.000 0.232 339 L C 0.645 177.421 176.870 -0.157 0.000 1.099 339 L CA -0.170 54.513 54.840 -0.262 0.000 0.883 339 L CB 0.145 42.086 42.059 -0.196 0.000 1.136 339 L HN -0.149 nan 8.230 nan 0.000 0.492 340 K N 1.712 122.022 120.400 -0.150 0.000 2.530 340 K HA -0.145 4.173 4.320 -0.004 0.000 0.280 340 K C 0.122 176.678 176.600 -0.074 0.000 1.004 340 K CA 0.716 56.946 56.287 -0.094 0.000 1.071 340 K CB 0.009 32.456 32.500 -0.089 0.000 0.876 340 K HN 0.115 nan 8.250 nan 0.000 0.487 341 D N 1.622 121.996 120.400 -0.044 0.000 2.708 341 D HA -0.201 4.436 4.640 -0.004 0.000 0.236 341 D C -0.699 175.594 176.300 -0.012 0.000 1.146 341 D CA 1.320 55.305 54.000 -0.024 0.000 0.662 341 D CB -0.683 40.103 40.800 -0.022 0.000 1.059 341 D HN 0.578 nan 8.370 nan 0.000 0.428 342 T N -0.485 114.064 114.554 -0.009 0.000 2.868 342 T HA 0.254 4.601 4.350 -0.004 0.000 0.306 342 T C -0.007 174.723 174.700 0.050 0.000 1.224 342 T CA -0.418 61.698 62.100 0.027 0.000 1.012 342 T CB 1.708 70.570 68.868 -0.011 0.000 1.221 342 T HN -0.005 nan 8.240 nan 0.000 0.499 343 D N 1.999 122.490 120.400 0.151 0.000 2.349 343 D HA 0.062 4.700 4.640 -0.004 0.000 0.214 343 D C 0.815 177.228 176.300 0.188 0.000 1.063 343 D CA -0.280 53.832 54.000 0.187 0.000 0.847 343 D CB -0.164 40.768 40.800 0.220 0.000 0.933 343 D HN 0.294 nan 8.370 nan 0.000 0.513 344 L N 1.765 122.942 121.223 -0.077 0.000 2.534 344 L HA 0.187 4.525 4.340 -0.004 0.000 0.271 344 L C -0.401 176.245 176.870 -0.373 0.000 1.178 344 L CA 0.497 54.890 54.840 -0.744 0.000 0.907 344 L CB 0.106 41.496 42.059 -1.114 0.000 1.164 344 L HN -0.141 nan 8.230 nan 0.000 0.482 345 R N 4.561 124.836 120.500 -0.376 0.000 2.621 345 R HA 0.306 4.644 4.340 -0.004 0.000 0.284 345 R C -1.494 174.571 176.300 -0.392 0.000 0.998 345 R CA -0.671 55.313 56.100 -0.193 0.000 0.895 345 R CB 1.371 31.620 30.300 -0.085 0.000 1.195 345 R HN 0.492 nan 8.270 nan 0.000 0.450 346 Y N 3.137 123.277 120.300 -0.267 0.000 2.336 346 Y HA 0.187 4.733 4.550 -0.006 0.000 0.335 346 Y C -0.865 174.800 175.900 -0.392 0.000 1.046 346 Y CA -1.743 56.075 58.100 -0.470 0.000 1.198 346 Y CB 0.606 38.963 38.460 -0.172 0.000 1.182 346 Y HN 0.401 nan 8.280 nan 0.000 0.502 347 P HA -0.181 nan 4.420 nan 0.000 0.222 347 P C 1.044 178.297 177.300 -0.079 0.000 1.147 347 P CA 1.869 64.841 63.100 -0.213 0.000 0.790 347 P CB 0.092 31.656 31.700 -0.226 0.000 0.780 348 N N 0.532 119.211 118.700 -0.035 0.000 2.142 348 N HA -0.059 4.678 4.740 -0.004 0.000 0.186 348 N C 1.417 176.948 175.510 0.035 0.000 1.023 348 N CA 1.234 54.299 53.050 0.025 0.000 0.852 348 N CB -0.844 37.687 38.487 0.074 0.000 0.998 348 N HN 0.208 nan 8.380 nan 0.000 0.424 349 M N 0.000 119.622 119.600 0.037 0.000 2.572 349 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 349 M CA 0.000 55.321 55.300 0.035 0.000 0.988 349 M CB 0.000 32.613 32.600 0.022 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411