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 2gtd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 D N 3.177 123.547 120.400 -0.051 0.000 2.400 2 D HA 0.362 5.001 4.640 -0.000 0.000 0.272 2 D C -2.399 173.819 176.300 -0.138 0.000 1.220 2 D CA -0.814 53.149 54.000 -0.062 0.000 0.897 2 D CB 1.472 42.237 40.800 -0.058 0.000 1.134 2 D HN 0.200 nan 8.370 nan 0.000 0.507 3 P HA 0.055 nan 4.420 nan 0.000 0.269 3 P C -0.053 176.877 177.300 -0.617 0.000 1.209 3 P CA -0.347 62.520 63.100 -0.389 0.000 0.776 3 P CB 1.220 32.647 31.700 -0.455 0.000 0.876 4 M N 3.639 122.931 119.600 -0.514 0.000 2.180 4 M HA 0.282 4.762 4.480 -0.000 0.000 0.358 4 M C -1.364 174.574 176.300 -0.604 0.000 1.233 4 M CA -0.346 54.699 55.300 -0.425 0.000 1.114 4 M CB 0.247 32.726 32.600 -0.202 0.000 1.594 4 M HN 0.274 nan 8.290 nan 0.000 0.467 5 Y N 4.157 124.348 120.300 -0.182 0.000 2.429 5 Y HA 0.497 5.046 4.550 -0.000 0.000 0.342 5 Y C -0.683 175.178 175.900 -0.065 0.000 1.004 5 Y CA -1.091 56.839 58.100 -0.283 0.000 1.075 5 Y CB 1.647 39.775 38.460 -0.552 0.000 1.214 5 Y HN 0.608 nan 8.280 nan 0.000 0.455 6 L N 4.853 126.149 121.223 0.121 0.000 2.264 6 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 6 L C -1.431 175.593 176.870 0.257 0.000 1.044 6 L CA -0.310 54.636 54.840 0.178 0.000 0.807 6 L CB 0.353 42.469 42.059 0.096 0.000 1.192 6 L HN 0.520 nan 8.230 nan 0.000 0.425 7 L N 6.112 127.494 121.223 0.266 0.000 2.322 7 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 7 L C -0.787 176.125 176.870 0.069 0.000 1.014 7 L CA -0.814 54.147 54.840 0.202 0.000 0.815 7 L CB 1.806 44.009 42.059 0.240 0.000 1.247 7 L HN 0.305 nan 8.230 nan 0.000 0.421 8 V N 0.867 120.747 119.914 -0.057 0.000 2.604 8 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 8 V C -1.064 174.884 176.094 -0.244 0.000 1.043 8 V CA -0.470 61.660 62.300 -0.283 0.000 0.888 8 V CB 2.211 33.842 31.823 -0.321 0.000 0.995 8 V HN 0.722 nan 8.190 nan 0.000 0.429 9 D N 3.052 123.273 120.400 -0.299 0.000 2.440 9 D HA 0.400 5.039 4.640 -0.000 0.000 0.252 9 D C -0.928 175.254 176.300 -0.196 0.000 1.180 9 D CA -0.229 53.657 54.000 -0.190 0.000 0.894 9 D CB 1.742 42.458 40.800 -0.141 0.000 1.111 9 D HN 0.252 nan 8.370 nan 0.000 0.544 10 V N 3.817 123.651 119.914 -0.134 0.000 2.368 10 V HA 0.712 4.832 4.120 -0.000 0.000 0.266 10 V C 1.208 177.277 176.094 -0.041 0.000 1.045 10 V CA -0.317 61.933 62.300 -0.083 0.000 0.899 10 V CB 0.925 32.739 31.823 -0.015 0.000 1.006 10 V HN 0.583 nan 8.190 nan 0.000 0.470 11 G N 2.999 111.780 108.800 -0.032 0.000 2.552 11 G HA2 0.273 4.233 3.960 -0.000 0.000 0.324 11 G HA3 0.273 4.233 3.960 -0.000 0.000 0.324 11 G C 0.627 175.513 174.900 -0.023 0.000 1.217 11 G CA -0.583 44.506 45.100 -0.018 0.000 0.989 11 G HN 0.509 nan 8.290 nan 0.000 0.490 12 N N -0.630 118.055 118.700 -0.025 0.000 2.166 12 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 12 N C 2.258 177.722 175.510 -0.076 0.000 1.019 12 N CA 2.105 55.130 53.050 -0.040 0.000 0.856 12 N CB 0.031 38.502 38.487 -0.028 0.000 0.993 12 N HN 0.636 nan 8.380 nan 0.000 0.426 13 T N -2.959 111.534 114.554 -0.100 0.000 3.038 13 T HA 0.124 4.474 4.350 -0.000 0.000 0.244 13 T C 0.522 174.911 174.700 -0.519 0.000 1.016 13 T CA 0.150 62.081 62.100 -0.281 0.000 1.098 13 T CB 0.164 68.865 68.868 -0.277 0.000 0.954 13 T HN 0.112 nan 8.240 nan 0.000 0.469 14 H N 0.133 119.190 119.070 -0.021 0.000 2.865 14 H HA 0.787 5.343 4.556 -0.000 0.000 0.372 14 H C -1.155 174.161 175.328 -0.019 0.000 1.173 14 H CA -0.718 55.322 56.048 -0.012 0.000 1.147 14 H CB 2.297 32.047 29.762 -0.019 0.000 1.805 14 H HN 0.081 nan 8.280 nan 0.000 0.553 15 S N 0.998 116.781 115.700 0.139 0.000 2.532 15 S HA 0.419 4.889 4.470 -0.000 0.000 0.299 15 S C -0.837 173.744 174.600 -0.032 0.000 1.105 15 S CA -0.783 57.403 58.200 -0.023 0.000 1.018 15 S CB 1.555 64.731 63.200 -0.041 0.000 1.021 15 S HN 0.297 nan 8.310 nan 0.000 0.483 16 V N 3.852 123.657 119.914 -0.182 0.000 2.427 16 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 16 V C -1.088 174.829 176.094 -0.295 0.000 1.034 16 V CA -0.404 61.841 62.300 -0.091 0.000 0.893 16 V CB 0.646 32.429 31.823 -0.068 0.000 0.982 16 V HN 0.770 nan 8.190 nan 0.000 0.452 17 F N 2.663 122.702 119.950 0.148 0.000 2.467 17 F HA 0.669 5.196 4.527 -0.000 0.000 0.336 17 F C 0.367 176.357 175.800 0.316 0.000 1.123 17 F CA -0.216 57.903 58.000 0.198 0.000 0.964 17 F CB 2.125 41.228 39.000 0.172 0.000 1.136 17 F HN 0.431 nan 8.300 nan 0.000 0.447 18 S N 4.242 120.178 115.700 0.394 0.000 2.549 18 S HA 0.841 5.311 4.470 -0.000 0.000 0.280 18 S C -0.955 173.875 174.600 0.383 0.000 1.109 18 S CA -0.647 57.767 58.200 0.357 0.000 0.905 18 S CB 0.961 64.294 63.200 0.222 0.000 1.081 18 S HN 0.552 nan 8.310 nan 0.000 0.477 19 I N 1.083 121.870 120.570 0.363 0.000 2.530 19 I HA 0.825 4.994 4.170 -0.000 0.000 0.297 19 I C -0.400 175.794 176.117 0.127 0.000 1.011 19 I CA -0.473 60.982 61.300 0.258 0.000 1.107 19 I CB 2.117 40.270 38.000 0.256 0.000 1.285 19 I HN 0.530 nan 8.210 nan 0.000 0.436 20 T N 2.337 116.914 114.554 0.038 0.000 2.900 20 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 20 T C -0.170 174.452 174.700 -0.129 0.000 1.142 20 T CA -0.319 61.664 62.100 -0.194 0.000 1.007 20 T CB 2.058 70.584 68.868 -0.570 0.000 1.156 20 T HN 0.870 nan 8.240 nan 0.000 0.490 21 E N 0.726 120.813 120.200 -0.189 0.000 2.562 21 E HA 0.166 4.516 4.350 -0.000 0.000 0.214 21 E C -0.115 176.416 176.600 -0.114 0.000 0.979 21 E CA 0.037 56.352 56.400 -0.142 0.000 1.002 21 E CB 0.639 30.262 29.700 -0.128 0.000 1.048 21 E HN 0.689 nan 8.360 nan 0.000 0.488 22 D N -1.947 118.323 120.400 -0.217 0.000 2.430 22 D HA 0.070 4.710 4.640 -0.000 0.000 0.289 22 D C 1.288 177.334 176.300 -0.423 0.000 1.215 22 D CA 0.434 54.312 54.000 -0.202 0.000 0.838 22 D CB -0.168 40.521 40.800 -0.185 0.000 1.290 22 D HN 0.061 nan 8.370 nan 0.000 0.521 23 G N 1.041 109.299 108.800 -0.904 0.000 2.180 23 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.263 23 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.263 23 G C 0.935 175.361 174.900 -0.791 0.000 0.989 23 G CA 1.159 45.332 45.100 -1.545 0.000 0.692 23 G HN 0.490 nan 8.290 nan 0.000 0.526 24 K N -0.877 119.129 120.400 -0.656 0.000 2.344 24 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 24 K C 1.220 177.641 176.600 -0.299 0.000 1.132 24 K CA 1.130 57.235 56.287 -0.303 0.000 0.935 24 K CB 0.486 32.884 32.500 -0.170 0.000 1.089 24 K HN 0.495 nan 8.250 nan 0.000 0.496 25 T N -0.938 113.327 114.554 -0.482 0.000 2.888 25 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 25 T C -0.558 173.759 174.700 -0.639 0.000 1.017 25 T CA -0.724 61.177 62.100 -0.331 0.000 1.022 25 T CB 1.069 69.830 68.868 -0.178 0.000 1.013 25 T HN -0.147 nan 8.240 nan 0.000 0.465 26 F N 0.342 120.232 119.950 -0.101 0.000 2.556 26 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 26 F C 0.625 176.341 175.800 -0.140 0.000 1.106 26 F CA -1.136 56.803 58.000 -0.101 0.000 0.911 26 F CB 2.311 41.256 39.000 -0.092 0.000 1.190 26 F HN 0.387 nan 8.300 nan 0.000 0.448 27 R N 2.530 123.018 120.500 -0.020 0.000 2.368 27 R HA 0.689 5.028 4.340 -0.000 0.000 0.302 27 R C -0.496 175.543 176.300 -0.435 0.000 1.002 27 R CA -0.890 55.048 56.100 -0.271 0.000 0.929 27 R CB 1.713 31.847 30.300 -0.276 0.000 1.073 27 R HN 0.783 nan 8.270 nan 0.000 0.464 28 R N 1.961 122.034 120.500 -0.712 0.000 2.725 28 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 28 R C -1.374 174.503 176.300 -0.704 0.000 0.987 28 R CA -0.856 54.955 56.100 -0.481 0.000 0.901 28 R CB 1.847 32.048 30.300 -0.165 0.000 1.207 28 R HN 0.441 nan 8.270 nan 0.000 0.463 29 W N 1.215 122.567 121.300 0.087 0.000 3.033 29 W HA 0.515 5.175 4.660 -0.000 0.000 0.336 29 W C -0.592 175.995 176.519 0.115 0.000 1.173 29 W CA -0.918 56.474 57.345 0.079 0.000 1.185 29 W CB 2.575 32.080 29.460 0.074 0.000 1.425 29 W HN 0.567 nan 8.180 nan 0.000 0.536 30 R N 1.745 122.421 120.500 0.293 0.000 2.628 30 R HA 0.757 5.096 4.340 -0.000 0.000 0.288 30 R C -1.522 174.899 176.300 0.200 0.000 0.980 30 R CA -0.361 55.863 56.100 0.207 0.000 0.891 30 R CB 1.725 32.053 30.300 0.047 0.000 1.188 30 R HN 0.549 nan 8.270 nan 0.000 0.450 31 L N 1.820 123.192 121.223 0.248 0.000 2.359 31 L HA 0.509 4.849 4.340 -0.000 0.000 0.256 31 L C -0.125 176.873 176.870 0.214 0.000 1.026 31 L CA -1.231 53.709 54.840 0.168 0.000 0.828 31 L CB 2.302 44.423 42.059 0.104 0.000 1.406 31 L HN 0.787 nan 8.230 nan 0.000 0.413 32 S N -1.308 114.453 115.700 0.102 0.000 2.572 32 S HA 0.097 4.567 4.470 -0.000 0.000 0.279 32 S C 0.735 175.337 174.600 0.003 0.000 1.341 32 S CA -0.311 57.877 58.200 -0.020 0.000 1.043 32 S CB 1.184 64.330 63.200 -0.089 0.000 0.887 32 S HN 0.661 nan 8.310 nan 0.000 0.516 33 T N 2.554 117.077 114.554 -0.052 0.000 2.857 33 T HA 0.342 4.692 4.350 -0.000 0.000 0.266 33 T C 1.241 175.940 174.700 -0.000 0.000 1.048 33 T CA 0.974 63.075 62.100 0.001 0.000 1.139 33 T CB -1.218 67.632 68.868 -0.030 0.000 0.874 33 T HN 1.509 nan 8.240 nan 0.000 0.455 34 G N 0.524 109.299 108.800 -0.042 0.000 2.698 34 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.233 34 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.233 34 G C -0.759 174.111 174.900 -0.050 0.000 1.352 34 G CA -0.504 44.584 45.100 -0.019 0.000 0.879 34 G HN 0.673 nan 8.290 nan 0.000 0.567 35 V N -0.951 118.934 119.914 -0.049 0.000 2.888 35 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 35 V C 0.697 176.757 176.094 -0.056 0.000 1.114 35 V CA 0.476 62.656 62.300 -0.201 0.000 0.940 35 V CB 1.461 33.094 31.823 -0.316 0.000 1.021 35 V HN 1.629 nan 8.190 nan 0.000 0.426 36 F N 0.234 120.207 119.950 0.038 0.000 3.006 36 F HA -0.233 4.294 4.527 -0.000 0.000 0.289 36 F C 1.230 177.059 175.800 0.049 0.000 0.772 36 F CA 0.386 58.410 58.000 0.040 0.000 1.162 36 F CB -0.821 38.199 39.000 0.033 0.000 1.382 36 F HN 0.625 nan 8.300 nan 0.000 0.406 37 Q N 0.962 120.870 119.800 0.181 0.000 2.395 37 Q HA 0.288 4.627 4.340 -0.000 0.000 0.271 37 Q C 0.812 176.898 176.000 0.144 0.000 1.026 37 Q CA 1.044 56.936 55.803 0.147 0.000 0.900 37 Q CB 1.294 30.109 28.738 0.129 0.000 1.266 37 Q HN 0.380 nan 8.270 nan 0.000 0.430 38 T N -2.667 111.960 114.554 0.122 0.000 2.940 38 T HA 0.170 4.519 4.350 -0.000 0.000 0.288 38 T C 1.136 175.929 174.700 0.156 0.000 1.045 38 T CA -0.819 61.360 62.100 0.132 0.000 1.018 38 T CB 1.297 70.229 68.868 0.107 0.000 1.151 38 T HN 0.640 nan 8.240 nan 0.000 0.529 39 E N 0.972 121.304 120.200 0.221 0.000 2.110 39 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 39 E C 0.872 177.719 176.600 0.411 0.000 0.988 39 E CA 1.494 58.113 56.400 0.366 0.000 0.804 39 E CB -0.624 29.332 29.700 0.427 0.000 0.745 39 E HN 0.704 nan 8.360 nan 0.000 0.458 40 D N 1.318 121.898 120.400 0.300 0.000 2.144 40 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 40 D C 1.917 178.288 176.300 0.117 0.000 0.978 40 D CA 1.200 55.356 54.000 0.259 0.000 0.833 40 D CB -0.231 40.669 40.800 0.166 0.000 0.961 40 D HN 0.443 nan 8.370 nan 0.000 0.470 41 E N 0.045 120.259 120.200 0.024 0.000 2.077 41 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 41 E C 2.068 178.478 176.600 -0.317 0.000 0.989 41 E CA 0.394 56.688 56.400 -0.178 0.000 0.800 41 E CB -0.013 29.616 29.700 -0.117 0.000 0.746 41 E HN 0.028 nan 8.360 nan 0.000 0.452 42 L N 0.314 121.468 121.223 -0.115 0.000 2.017 42 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 42 L C 2.066 178.815 176.870 -0.203 0.000 1.073 42 L CA 1.744 56.467 54.840 -0.195 0.000 0.745 42 L CB -0.876 40.996 42.059 -0.312 0.000 0.894 42 L HN 0.243 nan 8.230 nan 0.000 0.432 43 F N -0.493 119.374 119.950 -0.139 0.000 2.095 43 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 43 F C 2.818 178.513 175.800 -0.174 0.000 1.104 43 F CA 1.987 59.897 58.000 -0.150 0.000 1.232 43 F CB -0.774 37.851 39.000 -0.626 0.000 0.987 43 F HN 0.192 nan 8.300 nan 0.000 0.475 44 S N -0.772 114.858 115.700 -0.117 0.000 2.359 44 S HA -0.288 4.182 4.470 -0.000 0.000 0.224 44 S C 1.953 176.434 174.600 -0.199 0.000 1.035 44 S CA 1.919 60.007 58.200 -0.186 0.000 1.018 44 S CB -0.707 62.394 63.200 -0.165 0.000 0.876 44 S HN 0.687 nan 8.310 nan 0.000 0.448 45 H N 0.141 119.104 119.070 -0.178 0.000 2.353 45 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 45 H C 2.029 177.168 175.328 -0.314 0.000 1.090 45 H CA 1.612 57.533 56.048 -0.210 0.000 1.327 45 H CB -0.065 29.575 29.762 -0.204 0.000 1.383 45 H HN 0.305 nan 8.280 nan 0.000 0.508 46 L N -0.699 120.341 121.223 -0.306 0.000 2.240 46 L HA -0.105 4.234 4.340 -0.000 0.000 0.211 46 L C 2.361 178.949 176.870 -0.471 0.000 1.106 46 L CA 0.579 55.140 54.840 -0.464 0.000 0.793 46 L CB -0.282 41.474 42.059 -0.506 0.000 0.927 46 L HN 0.346 nan 8.230 nan 0.000 0.446 47 H N 1.428 120.149 119.070 -0.581 0.000 2.265 47 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 47 H C -0.627 174.489 175.328 -0.354 0.000 1.084 47 H CA 2.428 58.130 56.048 -0.577 0.000 1.261 47 H CB -0.762 28.614 29.762 -0.643 0.000 1.360 47 H HN 0.119 nan 8.280 nan 0.000 0.487 48 P HA -0.053 nan 4.420 nan 0.000 0.236 48 P C 1.221 178.380 177.300 -0.234 0.000 1.177 48 P CA 0.924 63.920 63.100 -0.173 0.000 0.773 48 P CB 0.218 31.884 31.700 -0.056 0.000 0.878 49 L N -1.237 119.763 121.223 -0.371 0.000 2.084 49 L HA -0.040 4.299 4.340 -0.000 0.000 0.202 49 L C 2.278 178.748 176.870 -0.667 0.000 1.074 49 L CA 0.915 55.428 54.840 -0.544 0.000 0.757 49 L CB -0.900 40.603 42.059 -0.927 0.000 0.918 49 L HN -0.102 nan 8.230 nan 0.000 0.444 50 L N -0.473 120.291 121.223 -0.766 0.000 2.341 50 L HA 0.156 4.496 4.340 -0.000 0.000 0.214 50 L C 1.638 178.335 176.870 -0.289 0.000 1.115 50 L CA 1.074 55.553 54.840 -0.601 0.000 0.820 50 L CB -0.977 40.766 42.059 -0.526 0.000 0.944 50 L HN 0.356 nan 8.230 nan 0.000 0.452 51 G N -0.075 108.523 108.800 -0.336 0.000 2.652 51 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.318 51 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.318 51 G C 0.860 175.636 174.900 -0.206 0.000 1.295 51 G CA 0.600 45.539 45.100 -0.269 0.000 0.999 51 G HN 0.265 nan 8.290 nan 0.000 0.548 52 D N 1.253 121.590 120.400 -0.106 0.000 2.317 52 D HA 0.201 4.840 4.640 -0.000 0.000 0.211 52 D C 2.687 178.972 176.300 -0.024 0.000 0.966 52 D CA 1.357 55.322 54.000 -0.058 0.000 0.876 52 D CB -0.545 40.237 40.800 -0.029 0.000 0.927 52 D HN 0.687 nan 8.370 nan 0.000 0.519 53 A N 1.100 123.908 122.820 -0.021 0.000 1.948 53 A HA -0.237 4.082 4.320 -0.000 0.000 0.220 53 A C 2.227 179.828 177.584 0.028 0.000 1.177 53 A CA 1.231 53.274 52.037 0.011 0.000 0.636 53 A CB -0.529 18.496 19.000 0.042 0.000 0.815 53 A HN 0.172 nan 8.150 nan 0.000 0.449 54 M N -0.889 118.722 119.600 0.018 0.000 2.082 54 M HA -0.215 4.264 4.480 -0.000 0.000 0.258 54 M C 2.254 178.719 176.300 0.275 0.000 1.069 54 M CA 1.638 57.025 55.300 0.145 0.000 1.102 54 M CB -0.548 32.114 32.600 0.103 0.000 1.336 54 M HN 0.397 nan 8.290 nan 0.000 0.404 55 R N 0.265 120.864 120.500 0.166 0.000 2.159 55 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 55 R C 1.493 177.883 176.300 0.150 0.000 1.131 55 R CA 1.221 57.418 56.100 0.161 0.000 0.982 55 R CB -0.825 29.527 30.300 0.086 0.000 0.868 55 R HN 0.602 nan 8.270 nan 0.000 0.453 56 E N 0.446 120.703 120.200 0.095 0.000 2.481 56 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 56 E C 0.183 176.775 176.600 -0.013 0.000 1.047 56 E CA -0.144 56.273 56.400 0.028 0.000 0.867 56 E CB 0.101 29.795 29.700 -0.010 0.000 0.858 56 E HN 0.241 nan 8.360 nan 0.000 0.513 57 I N 1.970 122.551 120.570 0.019 0.000 2.587 57 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 57 I C 1.343 177.392 176.117 -0.113 0.000 1.134 57 I CA 0.479 61.693 61.300 -0.143 0.000 1.410 57 I CB 0.635 38.384 38.000 -0.419 0.000 1.392 57 I HN -0.105 nan 8.210 nan 0.000 0.545 58 K N 4.501 124.784 120.400 -0.194 0.000 2.391 58 K HA 0.303 4.623 4.320 -0.000 0.000 0.197 58 K C 0.494 177.072 176.600 -0.036 0.000 1.087 58 K CA 0.012 56.227 56.287 -0.120 0.000 1.012 58 K CB 1.404 33.775 32.500 -0.215 0.000 0.925 58 K HN 0.788 nan 8.250 nan 0.000 0.547 59 G N 0.961 109.735 108.800 -0.043 0.000 2.733 59 G HA2 0.614 4.573 3.960 -0.000 0.000 0.297 59 G HA3 0.614 4.573 3.960 -0.000 0.000 0.297 59 G C -1.408 173.620 174.900 0.212 0.000 1.422 59 G CA -0.590 44.622 45.100 0.187 0.000 0.942 59 G HN -0.021 nan 8.290 nan 0.000 0.510 60 I N 1.185 121.964 120.570 0.347 0.000 2.447 60 I HA 0.558 4.728 4.170 -0.000 0.000 0.287 60 I C 0.462 176.728 176.117 0.249 0.000 1.023 60 I CA -0.702 60.752 61.300 0.256 0.000 1.083 60 I CB 2.388 40.450 38.000 0.103 0.000 1.245 60 I HN 0.609 nan 8.210 nan 0.000 0.434 61 G N 5.368 114.318 108.800 0.251 0.000 2.452 61 G HA2 0.719 4.679 3.960 -0.000 0.000 0.324 61 G HA3 0.719 4.679 3.960 -0.000 0.000 0.324 61 G C -1.186 173.634 174.900 -0.133 0.000 1.214 61 G CA -0.466 44.605 45.100 -0.048 0.000 0.947 61 G HN 0.326 nan 8.290 nan 0.000 0.478 62 V N 0.634 120.360 119.914 -0.313 0.000 2.686 62 V HA 0.754 4.874 4.120 -0.000 0.000 0.306 62 V C 0.024 176.009 176.094 -0.182 0.000 1.065 62 V CA -0.962 61.141 62.300 -0.328 0.000 0.894 62 V CB 1.558 32.958 31.823 -0.706 0.000 1.004 62 V HN 1.166 nan 8.190 nan 0.000 0.424 63 A N 2.846 125.603 122.820 -0.106 0.000 2.303 63 A HA 0.885 5.205 4.320 -0.000 0.000 0.320 63 A C -0.204 177.383 177.584 0.005 0.000 1.192 63 A CA -0.446 51.557 52.037 -0.057 0.000 0.821 63 A CB 1.506 20.442 19.000 -0.107 0.000 1.188 63 A HN 0.930 nan 8.150 nan 0.000 0.492 64 S N 1.329 117.081 115.700 0.085 0.000 2.547 64 S HA 0.500 4.969 4.470 -0.000 0.000 0.281 64 S C 0.076 174.683 174.600 0.012 0.000 1.118 64 S CA 0.064 58.315 58.200 0.084 0.000 0.947 64 S CB 1.575 64.924 63.200 0.247 0.000 1.053 64 S HN 1.735 nan 8.310 nan 0.000 0.482 65 V N 2.245 122.150 119.914 -0.014 0.000 3.214 65 V HA 0.539 4.659 4.120 -0.000 0.000 0.330 65 V C -0.537 175.536 176.094 -0.035 0.000 1.403 65 V CA -0.175 62.103 62.300 -0.037 0.000 1.143 65 V CB 0.492 32.289 31.823 -0.043 0.000 1.098 65 V HN 0.516 nan 8.190 nan 0.000 0.463 66 V N 1.437 121.337 119.914 -0.023 0.000 2.320 66 V HA 0.383 4.503 4.120 -0.000 0.000 0.268 66 V C -1.596 174.478 176.094 -0.033 0.000 1.021 66 V CA -1.029 61.254 62.300 -0.029 0.000 0.813 66 V CB 1.116 32.928 31.823 -0.018 0.000 1.054 66 V HN 0.216 nan 8.190 nan 0.000 0.444 67 P HA -0.116 nan 4.420 nan 0.000 0.218 67 P C 1.753 179.012 177.300 -0.069 0.000 1.148 67 P CA 1.387 64.431 63.100 -0.093 0.000 0.822 67 P CB 0.214 31.855 31.700 -0.098 0.000 0.784 68 T N -0.756 113.770 114.554 -0.046 0.000 2.881 68 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 68 T C 1.705 176.408 174.700 0.005 0.000 1.068 68 T CA 1.100 63.183 62.100 -0.028 0.000 1.131 68 T CB -0.483 68.356 68.868 -0.048 0.000 0.871 68 T HN 0.163 nan 8.240 nan 0.000 0.479 69 Q N 0.732 120.543 119.800 0.019 0.000 2.378 69 Q HA 0.078 4.418 4.340 -0.000 0.000 0.205 69 Q C 1.980 178.063 176.000 0.138 0.000 0.954 69 Q CA 0.539 56.388 55.803 0.076 0.000 0.901 69 Q CB -0.264 28.523 28.738 0.082 0.000 0.981 69 Q HN 0.482 nan 8.270 nan 0.000 0.483 70 N N 0.000 118.753 118.700 0.089 0.000 2.166 70 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 70 N C 1.728 177.354 175.510 0.194 0.000 1.019 70 N CA 1.567 54.696 53.050 0.133 0.000 0.856 70 N CB -0.542 37.750 38.487 -0.325 0.000 0.993 70 N HN 0.219 nan 8.380 nan 0.000 0.426 71 T N 0.233 114.846 114.554 0.099 0.000 2.833 71 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 71 T C 1.856 176.672 174.700 0.194 0.000 1.054 71 T CA 0.895 63.071 62.100 0.127 0.000 1.135 71 T CB -0.208 68.706 68.868 0.076 0.000 0.869 71 T HN -0.061 nan 8.240 nan 0.000 0.466 72 V N 1.766 121.801 119.914 0.201 0.000 2.358 72 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 72 V C 2.611 178.891 176.094 0.311 0.000 1.047 72 V CA 1.168 63.603 62.300 0.226 0.000 1.035 72 V CB -0.463 31.472 31.823 0.186 0.000 0.658 72 V HN 0.483 nan 8.190 nan 0.000 0.452 73 I N 0.143 120.920 120.570 0.344 0.000 2.252 73 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 73 I C 2.533 178.920 176.117 0.449 0.000 1.102 73 I CA 1.581 63.120 61.300 0.398 0.000 1.385 73 I CB -1.107 37.114 38.000 0.367 0.000 1.064 73 I HN 0.395 nan 8.210 nan 0.000 0.414 74 E N 1.320 121.796 120.200 0.459 0.000 2.038 74 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 74 E C 2.401 179.174 176.600 0.288 0.000 1.000 74 E CA 1.560 58.197 56.400 0.396 0.000 0.803 74 E CB -0.039 29.893 29.700 0.387 0.000 0.750 74 E HN 0.293 nan 8.360 nan 0.000 0.448 75 R N -0.841 119.815 120.500 0.260 0.000 2.081 75 R HA -0.127 4.212 4.340 -0.000 0.000 0.235 75 R C 2.372 178.813 176.300 0.235 0.000 1.131 75 R CA 1.296 57.512 56.100 0.193 0.000 0.960 75 R CB -0.559 29.841 30.300 0.167 0.000 0.856 75 R HN 0.257 nan 8.270 nan 0.000 0.436 76 F N 1.700 121.783 119.950 0.222 0.000 2.065 76 F HA -0.263 4.263 4.527 -0.000 0.000 0.298 76 F C 2.211 178.233 175.800 0.370 0.000 1.112 76 F CA 1.860 60.064 58.000 0.341 0.000 1.212 76 F CB -0.347 38.857 39.000 0.340 0.000 0.975 76 F HN -0.134 nan 8.300 nan 0.000 0.476 77 S N 0.297 116.191 115.700 0.323 0.000 2.359 77 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 77 S C 1.890 176.546 174.600 0.092 0.000 1.035 77 S CA 1.428 59.765 58.200 0.227 0.000 1.018 77 S CB -0.459 62.894 63.200 0.256 0.000 0.876 77 S HN 0.506 nan 8.310 nan 0.000 0.448 78 Q N 0.914 120.739 119.800 0.041 0.000 2.079 78 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 78 Q C 2.255 178.062 176.000 -0.323 0.000 0.974 78 Q CA 1.055 56.814 55.803 -0.072 0.000 0.840 78 Q CB -0.297 28.435 28.738 -0.009 0.000 0.898 78 Q HN 0.531 nan 8.270 nan 0.000 0.430 79 K N -0.089 120.098 120.400 -0.354 0.000 2.025 79 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 79 K C 1.615 177.635 176.600 -0.967 0.000 1.049 79 K CA 1.195 57.089 56.287 -0.655 0.000 0.933 79 K CB -0.013 32.075 32.500 -0.687 0.000 0.714 79 K HN 0.124 nan 8.250 nan 0.000 0.438 80 Y N -1.699 118.205 120.300 -0.660 0.000 2.510 80 Y HA 0.093 4.643 4.550 -0.000 0.000 0.273 80 Y C 0.816 175.997 175.900 -1.197 0.000 1.119 80 Y CA 0.172 57.697 58.100 -0.958 0.000 1.286 80 Y CB 0.604 38.379 38.460 -1.141 0.000 1.061 80 Y HN 0.011 nan 8.280 nan 0.000 0.542 81 F N -2.786 117.036 119.950 -0.214 0.000 2.798 81 F HA 0.241 4.768 4.527 -0.000 0.000 0.328 81 F C 0.002 175.831 175.800 0.048 0.000 1.098 81 F CA -0.613 57.364 58.000 -0.038 0.000 1.172 81 F CB -0.251 38.733 39.000 -0.026 0.000 1.072 81 F HN -0.054 nan 8.300 nan 0.000 0.555 82 H N 0.604 119.706 119.070 0.053 0.000 2.820 82 H HA -0.158 4.397 4.556 -0.000 0.000 0.295 82 H C -0.187 175.191 175.328 0.084 0.000 1.187 82 H CA 0.898 56.967 56.048 0.035 0.000 1.144 82 H CB -1.847 27.918 29.762 0.005 0.000 1.354 82 H HN 0.417 nan 8.280 nan 0.000 0.395 83 I N -3.423 117.247 120.570 0.166 0.000 3.074 83 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 83 I C -0.016 176.186 176.117 0.141 0.000 1.153 83 I CA -1.078 60.317 61.300 0.158 0.000 0.993 83 I CB 2.561 40.665 38.000 0.174 0.000 1.237 83 I HN 0.066 nan 8.210 nan 0.000 0.443 84 S N 2.197 117.978 115.700 0.136 0.000 2.541 84 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 84 S C -2.543 172.124 174.600 0.111 0.000 1.196 84 S CA -1.184 57.103 58.200 0.146 0.000 1.062 84 S CB 0.903 64.196 63.200 0.155 0.000 1.009 84 S HN 0.583 nan 8.310 nan 0.000 0.502 85 P HA 0.386 nan 4.420 nan 0.000 0.274 85 P C -0.798 176.361 177.300 -0.235 0.000 1.237 85 P CA -0.556 62.455 63.100 -0.148 0.000 0.793 85 P CB 0.348 31.778 31.700 -0.450 0.000 0.977 86 I N 0.889 121.290 120.570 -0.282 0.000 2.336 86 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 86 I C -0.246 175.685 176.117 -0.311 0.000 0.991 86 I CA -0.420 60.761 61.300 -0.198 0.000 1.227 86 I CB 0.669 38.552 38.000 -0.195 0.000 1.366 86 I HN 0.245 nan 8.210 nan 0.000 0.466 87 W N 5.584 126.906 121.300 0.035 0.000 2.349 87 W HA 0.492 5.152 4.660 -0.000 0.000 0.309 87 W C -0.381 176.019 176.519 -0.198 0.000 1.083 87 W CA -0.763 56.549 57.345 -0.055 0.000 1.224 87 W CB 1.200 30.633 29.460 -0.045 0.000 1.256 87 W HN 0.093 nan 8.180 nan 0.000 0.461 88 V N 4.859 124.633 119.914 -0.233 0.000 2.585 88 V HA 0.162 4.282 4.120 -0.000 0.000 0.296 88 V C 0.190 175.906 176.094 -0.629 0.000 1.035 88 V CA 0.006 61.763 62.300 -0.905 0.000 1.084 88 V CB 0.359 31.794 31.823 -0.646 0.000 0.953 88 V HN 0.535 nan 8.190 nan 0.000 0.483 89 K N 2.467 122.373 120.400 -0.824 0.000 2.575 89 K HA 0.715 5.035 4.320 -0.000 0.000 0.279 89 K C -0.825 175.537 176.600 -0.398 0.000 0.969 89 K CA -0.585 55.455 56.287 -0.412 0.000 0.868 89 K CB 2.023 34.415 32.500 -0.180 0.000 1.457 89 K HN 0.721 nan 8.250 nan 0.000 0.426 90 A N 2.198 124.696 122.820 -0.537 0.000 2.454 90 A HA 0.387 4.707 4.320 -0.000 0.000 0.260 90 A C -0.554 176.802 177.584 -0.380 0.000 1.106 90 A CA 0.445 51.943 52.037 -0.897 0.000 0.780 90 A CB 0.225 18.353 19.000 -1.453 0.000 1.044 90 A HN 0.520 nan 8.150 nan 0.000 0.498 91 K N 2.724 123.099 120.400 -0.041 0.000 2.532 91 K HA 0.210 4.530 4.320 -0.000 0.000 0.265 91 K C -0.950 175.871 176.600 0.368 0.000 0.948 91 K CA -0.622 55.760 56.287 0.158 0.000 0.842 91 K CB 1.304 33.928 32.500 0.207 0.000 1.392 91 K HN 0.857 nan 8.250 nan 0.000 0.436 92 N N 0.085 118.940 118.700 0.257 0.000 2.479 92 N HA 0.319 5.059 4.740 -0.000 0.000 0.257 92 N C 0.252 175.865 175.510 0.171 0.000 1.232 92 N CA 1.263 54.453 53.050 0.233 0.000 0.920 92 N CB 0.945 39.519 38.487 0.145 0.000 1.105 92 N HN 0.781 nan 8.380 nan 0.000 0.444 93 G N -0.460 108.418 108.800 0.130 0.000 2.579 93 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.080 93 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.080 93 G C 0.396 175.318 174.900 0.036 0.000 1.040 93 G CA -0.040 45.104 45.100 0.072 0.000 1.118 93 G HN 0.732 nan 8.290 nan 0.000 0.485 94 C N 0.768 120.081 119.300 0.021 0.000 2.626 94 C HA 0.662 5.122 4.460 -0.000 0.000 0.266 94 C C 0.684 175.629 174.990 -0.076 0.000 1.317 94 C CA -0.294 58.712 59.018 -0.020 0.000 1.716 94 C CB -1.156 26.573 27.740 -0.018 0.000 1.819 94 C HN 0.459 nan 8.230 nan 0.000 0.578 95 V N 2.656 122.496 119.914 -0.123 0.000 2.459 95 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 95 V C -0.383 175.414 176.094 -0.496 0.000 1.029 95 V CA -0.345 61.709 62.300 -0.410 0.000 0.874 95 V CB 1.494 32.859 31.823 -0.763 0.000 0.985 95 V HN 0.241 nan 8.190 nan 0.000 0.438 96 K N 3.324 123.472 120.400 -0.420 0.000 2.172 96 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 96 K C -1.169 175.193 176.600 -0.396 0.000 1.013 96 K CA -0.153 55.974 56.287 -0.266 0.000 0.913 96 K CB 1.512 33.954 32.500 -0.098 0.000 1.055 96 K HN 0.662 nan 8.250 nan 0.000 0.461 97 W N 2.233 123.596 121.300 0.106 0.000 2.296 97 W HA 0.199 4.859 4.660 -0.000 0.000 0.333 97 W C 0.562 177.151 176.519 0.117 0.000 0.931 97 W CA -0.682 56.758 57.345 0.159 0.000 1.538 97 W CB 0.187 29.725 29.460 0.129 0.000 1.417 97 W HN 0.442 nan 8.180 nan 0.000 0.380 98 N N 3.439 122.261 118.700 0.203 0.000 3.245 98 N HA 0.218 4.958 4.740 -0.000 0.000 0.296 98 N C -0.983 174.579 175.510 0.087 0.000 1.254 98 N CA -0.043 53.070 53.050 0.105 0.000 1.190 98 N CB -0.025 38.477 38.487 0.026 0.000 1.460 98 N HN 0.169 nan 8.380 nan 0.000 0.538 99 V N -1.293 118.713 119.914 0.154 0.000 3.114 99 V HA 0.434 4.553 4.120 -0.000 0.000 0.308 99 V C 1.403 177.558 176.094 0.102 0.000 1.168 99 V CA -1.097 61.273 62.300 0.117 0.000 1.015 99 V CB 1.843 33.776 31.823 0.184 0.000 1.050 99 V HN 0.133 nan 8.190 nan 0.000 0.433 100 K N 0.990 121.431 120.400 0.068 0.000 2.074 100 K HA -0.147 4.172 4.320 -0.000 0.000 0.209 100 K C 0.396 177.026 176.600 0.050 0.000 1.048 100 K CA 2.261 58.578 56.287 0.050 0.000 0.926 100 K CB 0.007 32.528 32.500 0.034 0.000 0.713 100 K HN 0.815 nan 8.250 nan 0.000 0.444 101 N N -0.146 118.586 118.700 0.053 0.000 2.707 101 N HA 0.183 4.923 4.740 -0.000 0.000 0.249 101 N C -2.482 173.037 175.510 0.015 0.000 1.299 101 N CA -1.184 51.882 53.050 0.027 0.000 0.769 101 N CB 1.766 40.258 38.487 0.009 0.000 1.236 101 N HN -0.092 nan 8.380 nan 0.000 0.524 102 P HA -0.148 nan 4.420 nan 0.000 0.216 102 P C 1.488 178.674 177.300 -0.190 0.000 1.150 102 P CA 1.242 64.306 63.100 -0.060 0.000 0.843 102 P CB 0.286 31.954 31.700 -0.053 0.000 0.787 103 S N -0.750 114.864 115.700 -0.143 0.000 2.469 103 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 103 S C 1.735 176.253 174.600 -0.137 0.000 0.998 103 S CA 1.070 59.176 58.200 -0.156 0.000 0.957 103 S CB -0.929 62.207 63.200 -0.107 0.000 0.764 103 S HN 0.251 nan 8.310 nan 0.000 0.514 104 E N 0.476 120.617 120.200 -0.099 0.000 2.447 104 E HA 0.157 4.506 4.350 -0.000 0.000 0.195 104 E C -0.347 176.205 176.600 -0.080 0.000 1.028 104 E CA -0.105 56.250 56.400 -0.074 0.000 0.876 104 E CB 0.419 30.097 29.700 -0.037 0.000 0.885 104 E HN 0.354 nan 8.360 nan 0.000 0.500 105 V N 2.014 121.862 119.914 -0.110 0.000 2.529 105 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 105 V C 1.008 177.001 176.094 -0.169 0.000 1.028 105 V CA 0.061 62.286 62.300 -0.125 0.000 1.074 105 V CB 0.701 32.401 31.823 -0.204 0.000 0.958 105 V HN 0.156 nan 8.190 nan 0.000 0.481 106 G N 3.578 112.305 108.800 -0.123 0.000 2.414 106 G HA2 0.288 4.248 3.960 -0.000 0.000 0.236 106 G HA3 0.288 4.248 3.960 -0.000 0.000 0.236 106 G C 1.048 175.852 174.900 -0.160 0.000 1.293 106 G CA 0.130 45.159 45.100 -0.119 0.000 0.869 106 G HN 1.135 nan 8.290 nan 0.000 0.556 107 A N 1.800 124.530 122.820 -0.150 0.000 2.015 107 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 107 A C 2.110 179.603 177.584 -0.150 0.000 1.163 107 A CA 1.950 53.879 52.037 -0.179 0.000 0.646 107 A CB -0.254 18.660 19.000 -0.142 0.000 0.806 107 A HN 0.741 nan 8.150 nan 0.000 0.448 108 D N 0.301 120.636 120.400 -0.108 0.000 2.097 108 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 108 D C 1.872 178.125 176.300 -0.078 0.000 0.989 108 D CA 1.491 55.440 54.000 -0.085 0.000 0.827 108 D CB -0.679 40.081 40.800 -0.067 0.000 0.966 108 D HN 0.512 nan 8.370 nan 0.000 0.456 109 R N 0.533 120.978 120.500 -0.092 0.000 2.081 109 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 109 R C 2.673 178.910 176.300 -0.104 0.000 1.131 109 R CA 1.010 57.054 56.100 -0.093 0.000 0.960 109 R CB -0.553 29.683 30.300 -0.105 0.000 0.856 109 R HN 0.104 nan 8.270 nan 0.000 0.436 110 V N 1.431 121.249 119.914 -0.159 0.000 2.252 110 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 110 V C 2.518 178.639 176.094 0.045 0.000 1.056 110 V CA 2.139 64.381 62.300 -0.096 0.000 1.022 110 V CB -0.865 30.752 31.823 -0.342 0.000 0.641 110 V HN 0.447 nan 8.190 nan 0.000 0.445 111 A N 0.246 123.046 122.820 -0.034 0.000 1.940 111 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 111 A C 2.053 179.687 177.584 0.083 0.000 1.176 111 A CA 2.072 54.123 52.037 0.022 0.000 0.631 111 A CB -0.705 18.276 19.000 -0.033 0.000 0.814 111 A HN 0.609 nan 8.150 nan 0.000 0.446 112 N N 0.148 118.879 118.700 0.053 0.000 2.120 112 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 112 N C 1.685 177.291 175.510 0.159 0.000 1.024 112 N CA 1.631 54.733 53.050 0.086 0.000 0.852 112 N CB -0.589 37.919 38.487 0.035 0.000 1.003 112 N HN 0.283 nan 8.380 nan 0.000 0.424 113 V N 0.689 120.686 119.914 0.138 0.000 2.307 113 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 113 V C 2.446 178.659 176.094 0.198 0.000 1.045 113 V CA 0.986 63.379 62.300 0.155 0.000 1.024 113 V CB -0.488 31.387 31.823 0.086 0.000 0.651 113 V HN 0.040 nan 8.190 nan 0.000 0.449 114 V N 0.523 120.570 119.914 0.221 0.000 2.255 114 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 114 V C 2.763 178.970 176.094 0.189 0.000 1.051 114 V CA 2.284 64.716 62.300 0.219 0.000 1.018 114 V CB -1.258 30.742 31.823 0.296 0.000 0.641 114 V HN 0.565 nan 8.190 nan 0.000 0.445 115 A N -0.650 122.312 122.820 0.237 0.000 1.883 115 A HA -0.280 4.039 4.320 -0.000 0.000 0.217 115 A C 2.131 179.829 177.584 0.190 0.000 1.186 115 A CA 2.300 54.488 52.037 0.251 0.000 0.624 115 A CB -0.794 18.365 19.000 0.265 0.000 0.822 115 A HN 0.528 nan 8.150 nan 0.000 0.444 116 F N 0.643 120.688 119.950 0.158 0.000 2.069 116 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 116 F C 2.305 178.173 175.800 0.114 0.000 1.113 116 F CA 2.176 60.308 58.000 0.219 0.000 1.214 116 F CB -0.306 38.783 39.000 0.147 0.000 0.978 116 F HN 0.028 nan 8.300 nan 0.000 0.474 117 V N 0.335 120.369 119.914 0.201 0.000 2.490 117 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 117 V C 2.281 178.317 176.094 -0.097 0.000 1.061 117 V CA 2.136 64.474 62.300 0.062 0.000 1.064 117 V CB -0.743 31.123 31.823 0.073 0.000 0.670 117 V HN 0.252 nan 8.190 nan 0.000 0.461 118 K N 0.505 120.818 120.400 -0.145 0.000 2.062 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 1.916 178.312 176.600 -0.340 0.000 1.051 118 K CA 1.601 57.721 56.287 -0.278 0.000 0.941 118 K CB -0.062 32.138 32.500 -0.501 0.000 0.719 118 K HN 0.558 nan 8.250 nan 0.000 0.440 119 E N -2.043 117.909 120.200 -0.414 0.000 2.372 119 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 119 E C 0.851 176.973 176.600 -0.798 0.000 0.938 119 E CA 0.362 56.390 56.400 -0.619 0.000 0.944 119 E CB 0.371 29.590 29.700 -0.802 0.000 0.937 119 E HN 0.336 nan 8.360 nan 0.000 0.495 120 Y N -0.096 119.905 120.300 -0.499 0.000 2.432 120 Y HA 0.349 4.899 4.550 -0.000 0.000 0.252 120 Y C 0.905 176.439 175.900 -0.611 0.000 1.097 120 Y CA 0.053 57.761 58.100 -0.654 0.000 1.250 120 Y CB 2.028 39.869 38.460 -1.031 0.000 1.245 120 Y HN 0.052 nan 8.280 nan 0.000 0.522 121 G N 0.311 108.884 108.800 -0.378 0.000 2.343 121 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.465 121 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.465 121 G C -0.191 174.753 174.900 0.073 0.000 1.282 121 G CA -0.787 44.246 45.100 -0.111 0.000 0.996 121 G HN -0.115 nan 8.290 nan 0.000 0.521 122 K N 0.173 120.645 120.400 0.120 0.000 2.426 122 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 122 K C 0.342 177.050 176.600 0.180 0.000 1.028 122 K CA 0.364 56.730 56.287 0.131 0.000 1.047 122 K CB 0.113 32.647 32.500 0.056 0.000 0.821 122 K HN 0.425 nan 8.250 nan 0.000 0.513 123 N N 0.432 119.290 118.700 0.265 0.000 2.352 123 N HA 0.390 5.130 4.740 -0.000 0.000 0.291 123 N C -0.530 175.099 175.510 0.198 0.000 1.040 123 N CA -0.196 52.951 53.050 0.162 0.000 0.864 123 N CB 2.483 41.029 38.487 0.098 0.000 1.440 123 N HN 0.062 nan 8.380 nan 0.000 0.483 124 G N 0.721 109.446 108.800 -0.125 0.000 2.523 124 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 124 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 124 G C -1.649 172.984 174.900 -0.446 0.000 1.450 124 G CA -0.611 44.258 45.100 -0.386 0.000 0.790 124 G HN 0.372 nan 8.290 nan 0.000 0.496 125 I N 0.792 121.155 120.570 -0.345 0.000 2.389 125 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 125 I C -0.481 175.489 176.117 -0.246 0.000 0.999 125 I CA -0.628 60.525 61.300 -0.246 0.000 1.129 125 I CB 1.856 39.781 38.000 -0.125 0.000 1.288 125 I HN 0.215 nan 8.210 nan 0.000 0.444 126 I N 7.247 127.684 120.570 -0.221 0.000 2.339 126 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 126 I C -0.352 175.716 176.117 -0.081 0.000 0.994 126 I CA -0.402 60.806 61.300 -0.154 0.000 1.191 126 I CB 1.258 39.177 38.000 -0.135 0.000 1.343 126 I HN 0.369 nan 8.210 nan 0.000 0.458 127 I N 5.380 125.912 120.570 -0.063 0.000 2.330 127 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 127 I C -0.553 175.532 176.117 -0.052 0.000 1.001 127 I CA -0.323 60.947 61.300 -0.049 0.000 1.193 127 I CB 1.178 39.157 38.000 -0.035 0.000 1.345 127 I HN 0.479 nan 8.210 nan 0.000 0.461 128 D N 8.265 128.634 120.400 -0.051 0.000 2.441 128 D HA 0.362 5.002 4.640 -0.000 0.000 0.231 128 D C -0.680 175.586 176.300 -0.057 0.000 1.073 128 D CA -0.416 53.552 54.000 -0.054 0.000 0.850 128 D CB 1.153 41.924 40.800 -0.048 0.000 1.062 128 D HN 0.384 nan 8.370 nan 0.000 0.524 129 M N 3.474 123.046 119.600 -0.046 0.000 2.365 129 M HA 0.443 4.922 4.480 -0.000 0.000 0.350 129 M C 0.602 176.891 176.300 -0.019 0.000 1.274 129 M CA -0.347 54.919 55.300 -0.057 0.000 1.252 129 M CB 1.425 34.019 32.600 -0.009 0.000 1.297 129 M HN 0.433 nan 8.290 nan 0.000 0.438 130 G N 0.726 109.507 108.800 -0.032 0.000 3.253 130 G HA2 0.267 4.227 3.960 -0.000 0.000 0.175 130 G HA3 0.267 4.227 3.960 -0.000 0.000 0.175 130 G C 0.499 175.413 174.900 0.023 0.000 1.098 130 G CA -0.186 44.917 45.100 0.007 0.000 0.790 130 G HN 0.388 nan 8.290 nan 0.000 0.648 131 T N 1.312 115.891 114.554 0.041 0.000 2.597 131 T HA 0.057 4.407 4.350 -0.000 0.000 0.267 131 T C 1.316 176.030 174.700 0.023 0.000 1.053 131 T CA 1.783 63.918 62.100 0.058 0.000 1.165 131 T CB -0.525 68.370 68.868 0.044 0.000 0.863 131 T HN 0.847 nan 8.240 nan 0.000 0.427 132 A N 0.888 123.703 122.820 -0.008 0.000 2.295 132 A HA 0.584 4.904 4.320 -0.000 0.000 0.318 132 A C 0.088 177.630 177.584 -0.069 0.000 1.134 132 A CA -0.554 51.461 52.037 -0.037 0.000 0.827 132 A CB 0.737 19.720 19.000 -0.029 0.000 1.136 132 A HN 0.240 nan 8.150 nan 0.000 0.493 133 T N 2.045 116.533 114.554 -0.110 0.000 2.744 133 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 133 T C 0.235 174.885 174.700 -0.083 0.000 0.957 133 T CA 0.085 62.104 62.100 -0.135 0.000 1.002 133 T CB 0.511 69.234 68.868 -0.242 0.000 0.919 133 T HN 0.902 nan 8.240 nan 0.000 0.468 134 T N 0.102 114.620 114.554 -0.061 0.000 2.912 134 T HA 0.758 5.107 4.350 -0.000 0.000 0.288 134 T C -0.567 174.115 174.700 -0.030 0.000 1.030 134 T CA -0.785 61.295 62.100 -0.033 0.000 1.020 134 T CB 1.367 70.225 68.868 -0.016 0.000 1.056 134 T HN 0.250 nan 8.240 nan 0.000 0.480 135 V N 2.303 122.208 119.914 -0.015 0.000 2.487 135 V HA 0.525 4.644 4.120 -0.000 0.000 0.298 135 V C -0.957 175.143 176.094 0.011 0.000 1.028 135 V CA -0.767 61.522 62.300 -0.018 0.000 0.860 135 V CB 1.715 33.523 31.823 -0.025 0.000 0.991 135 V HN 0.965 nan 8.190 nan 0.000 0.427 136 D N 3.559 123.964 120.400 0.009 0.000 2.498 136 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 136 D C -0.994 175.290 176.300 -0.027 0.000 1.070 136 D CA -0.351 53.709 54.000 0.099 0.000 0.842 136 D CB 2.910 43.803 40.800 0.155 0.000 1.361 136 D HN 0.365 nan 8.370 nan 0.000 0.484 137 L N 2.373 123.545 121.223 -0.085 0.000 2.313 137 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 137 L C -1.387 175.352 176.870 -0.220 0.000 1.013 137 L CA -0.602 54.097 54.840 -0.236 0.000 0.816 137 L CB 1.729 43.571 42.059 -0.362 0.000 1.236 137 L HN 0.125 nan 8.230 nan 0.000 0.419 138 V N 5.726 125.503 119.914 -0.229 0.000 2.483 138 V HA 0.584 4.704 4.120 -0.000 0.000 0.297 138 V C -0.667 175.332 176.094 -0.159 0.000 1.027 138 V CA -0.663 61.541 62.300 -0.159 0.000 0.855 138 V CB 1.739 33.498 31.823 -0.106 0.000 0.995 138 V HN 0.505 nan 8.190 nan 0.000 0.424 139 V N 4.313 124.140 119.914 -0.144 0.000 2.483 139 V HA 0.485 4.605 4.120 -0.000 0.000 0.297 139 V C 0.765 176.840 176.094 -0.031 0.000 1.027 139 V CA -0.542 61.705 62.300 -0.088 0.000 0.855 139 V CB 1.279 33.035 31.823 -0.111 0.000 0.995 139 V HN 1.068 nan 8.190 nan 0.000 0.424 140 N N 3.719 122.422 118.700 0.005 0.000 2.708 140 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 140 N C 1.024 176.526 175.510 -0.014 0.000 1.097 140 N CA 0.906 53.961 53.050 0.008 0.000 0.710 140 N CB -0.537 37.957 38.487 0.012 0.000 1.032 140 N HN 1.604 nan 8.380 nan 0.000 0.551 141 G N -1.111 107.679 108.800 -0.018 0.000 2.143 141 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 141 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 141 G C -0.167 174.660 174.900 -0.121 0.000 0.991 141 G CA 0.714 45.783 45.100 -0.052 0.000 0.689 141 G HN 0.821 nan 8.290 nan 0.000 0.522 142 S N -0.515 115.121 115.700 -0.107 0.000 2.437 142 S HA 0.580 5.050 4.470 -0.000 0.000 0.305 142 S C -0.133 174.390 174.600 -0.128 0.000 1.109 142 S CA -0.737 57.382 58.200 -0.135 0.000 1.099 142 S CB 0.687 63.838 63.200 -0.081 0.000 1.004 142 S HN 0.908 nan 8.310 nan 0.000 0.475 143 Y N 4.354 124.479 120.300 -0.291 0.000 2.436 143 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 143 Y C 0.992 176.849 175.900 -0.072 0.000 1.049 143 Y CA -0.088 57.904 58.100 -0.180 0.000 1.294 143 Y CB 0.666 39.053 38.460 -0.123 0.000 1.179 143 Y HN 0.714 nan 8.280 nan 0.000 0.520 144 E N 4.270 124.098 120.200 -0.620 0.000 2.476 144 E HA 0.279 4.628 4.350 -0.000 0.000 0.199 144 E C 0.922 177.156 176.600 -0.611 0.000 1.021 144 E CA 0.692 56.798 56.400 -0.490 0.000 0.907 144 E CB 0.359 29.838 29.700 -0.369 0.000 0.974 144 E HN 0.992 nan 8.360 nan 0.000 0.489 145 G N -0.488 107.607 108.800 -1.175 0.000 2.352 145 G HA2 0.221 4.180 3.960 -0.000 0.000 0.324 145 G HA3 0.221 4.180 3.960 -0.000 0.000 0.324 145 G C -0.001 174.690 174.900 -0.348 0.000 1.249 145 G CA -0.382 44.292 45.100 -0.710 0.000 1.053 145 G HN 0.472 nan 8.290 nan 0.000 0.492 146 G N -1.763 106.977 108.800 -0.100 0.000 2.500 146 G HA2 0.930 4.890 3.960 -0.000 0.000 0.299 146 G HA3 0.930 4.890 3.960 -0.000 0.000 0.299 146 G C -0.793 174.105 174.900 -0.003 0.000 1.242 146 G CA 1.059 46.145 45.100 -0.022 0.000 0.859 146 G HN 2.404 nan 8.290 nan 0.000 0.481 147 A N -0.748 122.076 122.820 0.006 0.000 2.435 147 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 147 A C -1.188 176.397 177.584 0.001 0.000 1.064 147 A CA -0.543 51.495 52.037 0.001 0.000 0.727 147 A CB 1.298 20.294 19.000 -0.006 0.000 1.284 147 A HN 0.777 nan 8.150 nan 0.000 0.415 148 I N 1.830 122.399 120.570 -0.003 0.000 2.498 148 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 148 I C -0.754 175.351 176.117 -0.021 0.000 1.032 148 I CA -0.630 60.663 61.300 -0.012 0.000 1.073 148 I CB 1.930 39.926 38.000 -0.005 0.000 1.251 148 I HN 0.727 nan 8.210 nan 0.000 0.426 149 L N 7.774 128.974 121.223 -0.038 0.000 2.376 149 L HA 0.799 5.139 4.340 -0.000 0.000 0.258 149 L C -2.787 174.048 176.870 -0.059 0.000 1.013 149 L CA -1.716 53.098 54.840 -0.044 0.000 0.822 149 L CB 2.370 44.399 42.059 -0.049 0.000 1.388 149 L HN 0.186 nan 8.230 nan 0.000 0.413 150 P HA 0.202 nan 4.420 nan 0.000 0.266 150 P C -0.160 177.083 177.300 -0.095 0.000 1.195 150 P CA 0.045 63.117 63.100 -0.046 0.000 0.768 150 P CB 0.487 32.173 31.700 -0.023 0.000 0.838 151 G N 1.277 110.028 108.800 -0.082 0.000 2.684 151 G HA2 0.082 4.042 3.960 -0.000 0.000 0.255 151 G HA3 0.082 4.042 3.960 -0.000 0.000 0.255 151 G C 0.499 175.352 174.900 -0.080 0.000 1.219 151 G CA -0.504 44.507 45.100 -0.149 0.000 0.901 151 G HN 0.359 nan 8.290 nan 0.000 0.548 152 F N -0.726 119.268 119.950 0.072 0.000 2.102 152 F HA -0.049 4.477 4.527 -0.000 0.000 0.298 152 F C 2.206 178.064 175.800 0.096 0.000 1.105 152 F CA 1.488 59.531 58.000 0.071 0.000 1.239 152 F CB -0.329 38.715 39.000 0.073 0.000 0.991 152 F HN 0.426 nan 8.300 nan 0.000 0.474 153 F N 0.587 120.673 119.950 0.225 0.000 2.146 153 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 153 F C 2.472 178.355 175.800 0.138 0.000 1.096 153 F CA 1.435 59.527 58.000 0.153 0.000 1.275 153 F CB -0.482 38.581 39.000 0.106 0.000 1.008 153 F HN -0.062 nan 8.300 nan 0.000 0.480 154 M N -0.225 119.385 119.600 0.017 0.000 2.106 154 M HA -0.298 4.182 4.480 -0.000 0.000 0.259 154 M C 2.119 178.374 176.300 -0.075 0.000 1.068 154 M CA 2.063 57.329 55.300 -0.057 0.000 1.100 154 M CB -0.200 32.418 32.600 0.030 0.000 1.351 154 M HN 0.287 nan 8.290 nan 0.000 0.404 155 M N -0.308 119.278 119.600 -0.023 0.000 2.067 155 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 155 M C 2.182 178.472 176.300 -0.016 0.000 1.069 155 M CA 2.062 57.364 55.300 0.004 0.000 1.117 155 M CB -0.763 31.870 32.600 0.055 0.000 1.334 155 M HN 0.466 nan 8.290 nan 0.000 0.407 156 V N -2.737 117.156 119.914 -0.036 0.000 2.490 156 V HA -0.258 3.861 4.120 -0.000 0.000 0.250 156 V C 2.278 178.321 176.094 -0.085 0.000 1.061 156 V CA 1.950 64.227 62.300 -0.038 0.000 1.064 156 V CB -1.366 30.455 31.823 -0.002 0.000 0.670 156 V HN 0.505 nan 8.190 nan 0.000 0.461 157 H N 1.652 120.493 119.070 -0.382 0.000 2.389 157 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 157 H C 2.593 177.893 175.328 -0.046 0.000 1.081 157 H CA 2.053 57.926 56.048 -0.293 0.000 1.345 157 H CB 0.079 29.467 29.762 -0.624 0.000 1.393 157 H HN 0.709 nan 8.280 nan 0.000 0.520 158 S N 0.284 115.973 115.700 -0.020 0.000 2.399 158 S HA -0.112 4.357 4.470 -0.000 0.000 0.231 158 S C 2.331 176.904 174.600 -0.045 0.000 1.022 158 S CA 0.948 59.135 58.200 -0.022 0.000 0.983 158 S CB -0.658 62.541 63.200 -0.002 0.000 0.803 158 S HN 0.341 nan 8.310 nan 0.000 0.480 159 L N -0.503 120.709 121.223 -0.019 0.000 2.131 159 L HA 0.130 4.469 4.340 -0.000 0.000 0.206 159 L C 2.452 179.320 176.870 -0.004 0.000 1.087 159 L CA 1.300 56.138 54.840 -0.003 0.000 0.767 159 L CB -0.512 41.562 42.059 0.026 0.000 0.917 159 L HN 0.329 nan 8.230 nan 0.000 0.441 160 F N 0.908 120.768 119.950 -0.150 0.000 2.075 160 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 160 F C 2.677 178.364 175.800 -0.188 0.000 1.113 160 F CA 1.539 59.438 58.000 -0.169 0.000 1.218 160 F CB -0.200 38.672 39.000 -0.213 0.000 0.984 160 F HN -0.183 nan 8.300 nan 0.000 0.472 161 R N -0.279 119.963 120.500 -0.430 0.000 2.092 161 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 161 R C 2.274 178.396 176.300 -0.296 0.000 1.119 161 R CA 1.149 56.977 56.100 -0.454 0.000 0.970 161 R CB -0.992 29.154 30.300 -0.257 0.000 0.864 161 R HN 0.462 nan 8.270 nan 0.000 0.440 162 G N -0.920 107.767 108.800 -0.189 0.000 3.088 162 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.212 162 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.212 162 G C 0.020 174.853 174.900 -0.112 0.000 1.173 162 G CA 0.119 45.147 45.100 -0.120 0.000 0.779 162 G HN 0.103 nan 8.290 nan 0.000 0.540 163 T N -1.019 113.446 114.554 -0.148 0.000 2.912 163 T HA 0.524 4.874 4.350 -0.000 0.000 0.299 163 T C 1.195 175.812 174.700 -0.138 0.000 1.052 163 T CA 0.240 62.275 62.100 -0.109 0.000 0.996 163 T CB 1.647 70.472 68.868 -0.072 0.000 1.070 163 T HN 0.046 nan 8.240 nan 0.000 0.465 164 A N 3.070 125.833 122.820 -0.095 0.000 1.969 164 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 164 A C 1.885 179.428 177.584 -0.069 0.000 1.169 164 A CA 1.306 53.291 52.037 -0.087 0.000 0.635 164 A CB -0.119 18.848 19.000 -0.055 0.000 0.810 164 A HN 0.771 nan 8.150 nan 0.000 0.445 165 K N -1.279 119.094 120.400 -0.045 0.000 2.399 165 K HA 0.319 4.639 4.320 -0.000 0.000 0.196 165 K C -0.242 176.368 176.600 0.016 0.000 1.103 165 K CA -0.207 56.073 56.287 -0.011 0.000 0.986 165 K CB 0.245 32.741 32.500 -0.006 0.000 0.952 165 K HN 0.347 nan 8.250 nan 0.000 0.541 166 L N 4.614 125.846 121.223 0.015 0.000 2.380 166 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 166 L C -1.984 174.975 176.870 0.149 0.000 1.138 166 L CA -1.865 53.011 54.840 0.059 0.000 0.832 166 L CB 0.081 42.167 42.059 0.045 0.000 1.124 166 L HN -0.057 nan 8.230 nan 0.000 0.454 167 P HA 0.071 nan 4.420 nan 0.000 0.274 167 P C -0.853 176.546 177.300 0.164 0.000 1.256 167 P CA -0.663 62.543 63.100 0.176 0.000 0.795 167 P CB 1.054 32.802 31.700 0.081 0.000 1.038 168 L N 1.717 122.928 121.223 -0.020 0.000 2.278 168 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 168 L C -0.636 176.202 176.870 -0.054 0.000 1.072 168 L CA -0.323 54.415 54.840 -0.170 0.000 0.819 168 L CB 0.199 41.885 42.059 -0.622 0.000 1.176 168 L HN 0.029 nan 8.230 nan 0.000 0.435 169 V N 4.094 124.014 119.914 0.009 0.000 2.532 169 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 169 V C 0.145 176.275 176.094 0.058 0.000 1.041 169 V CA -0.887 61.434 62.300 0.034 0.000 0.926 169 V CB 1.533 33.385 31.823 0.048 0.000 0.992 169 V HN 0.692 nan 8.190 nan 0.000 0.457 170 E N 2.532 122.762 120.200 0.050 0.000 2.373 170 E HA 0.218 4.568 4.350 -0.000 0.000 0.267 170 E C -0.683 175.940 176.600 0.040 0.000 1.032 170 E CA -0.068 56.366 56.400 0.057 0.000 0.889 170 E CB 1.296 31.014 29.700 0.031 0.000 0.984 170 E HN 0.413 nan 8.360 nan 0.000 0.425 171 V N 5.822 125.760 119.914 0.039 0.000 2.387 171 V HA 0.231 4.351 4.120 -0.000 0.000 0.260 171 V C 0.277 176.306 176.094 -0.110 0.000 1.054 171 V CA 0.103 62.385 62.300 -0.030 0.000 0.967 171 V CB -0.094 31.725 31.823 -0.007 0.000 1.036 171 V HN 0.533 nan 8.190 nan 0.000 0.481 172 K N 6.648 126.974 120.400 -0.123 0.000 2.550 172 K HA 0.497 4.817 4.320 -0.000 0.000 0.252 172 K C -3.046 173.458 176.600 -0.160 0.000 0.943 172 K CA -1.872 54.337 56.287 -0.131 0.000 0.806 172 K CB 2.913 35.376 32.500 -0.062 0.000 1.289 172 K HN 0.259 nan 8.250 nan 0.000 0.435 173 P HA 0.003 nan 4.420 nan 0.000 0.266 173 P C -1.196 175.943 177.300 -0.269 0.000 1.195 173 P CA -0.125 62.836 63.100 -0.232 0.000 0.768 173 P CB 0.806 32.376 31.700 -0.217 0.000 0.838 174 A N 2.627 125.201 122.820 -0.410 0.000 2.366 174 A HA 0.302 4.622 4.320 -0.000 0.000 0.272 174 A C 0.404 177.524 177.584 -0.773 0.000 1.135 174 A CA -0.330 51.157 52.037 -0.915 0.000 0.804 174 A CB -0.056 18.201 19.000 -1.237 0.000 1.064 174 A HN 0.601 nan 8.150 nan 0.000 0.499 175 D N 0.911 120.871 120.400 -0.733 0.000 2.738 175 D HA 0.348 4.988 4.640 -0.000 0.000 0.246 175 D C -0.553 175.652 176.300 -0.159 0.000 1.270 175 D CA -0.166 53.647 54.000 -0.312 0.000 0.833 175 D CB -0.699 40.040 40.800 -0.101 0.000 1.040 175 D HN 0.277 nan 8.370 nan 0.000 0.487 176 F N -3.351 116.605 119.950 0.010 0.000 2.626 176 F HA 0.518 5.045 4.527 0.000 0.000 0.311 176 F C 0.618 176.437 175.800 0.032 0.000 1.088 176 F CA -1.539 56.471 58.000 0.017 0.000 0.949 176 F CB 0.898 39.906 39.000 0.013 0.000 1.322 176 F HN -0.300 nan 8.300 nan 0.000 0.461 177 V N 0.623 120.700 119.914 0.271 0.000 2.788 177 V HA 0.074 4.194 4.120 -0.000 0.000 0.251 177 V C 0.319 176.541 176.094 0.214 0.000 1.068 177 V CA 1.169 63.577 62.300 0.181 0.000 1.090 177 V CB 0.369 32.261 31.823 0.115 0.000 0.710 177 V HN 0.686 nan 8.190 nan 0.000 0.467 178 V N -2.828 117.241 119.914 0.259 0.000 2.971 178 V HA 0.929 5.049 4.120 -0.000 0.000 0.309 178 V C -0.048 176.137 176.094 0.153 0.000 1.130 178 V CA -0.466 61.956 62.300 0.202 0.000 0.964 178 V CB 1.180 33.056 31.823 0.088 0.000 1.029 178 V HN 0.118 nan 8.190 nan 0.000 0.427 179 G N 1.695 110.554 108.800 0.099 0.000 2.467 179 G HA2 0.498 4.458 3.960 -0.000 0.000 0.257 179 G HA3 0.498 4.458 3.960 -0.000 0.000 0.257 179 G C 0.245 175.029 174.900 -0.193 0.000 1.227 179 G CA -0.545 44.445 45.100 -0.183 0.000 0.835 179 G HN 0.805 nan 8.290 nan 0.000 0.556 180 K N 0.304 120.524 120.400 -0.300 0.000 2.374 180 K HA 0.152 4.471 4.320 -0.000 0.000 0.202 180 K C -0.219 176.305 176.600 -0.126 0.000 1.040 180 K CA 0.140 56.319 56.287 -0.180 0.000 1.085 180 K CB 0.900 33.282 32.500 -0.196 0.000 0.873 180 K HN 0.808 nan 8.250 nan 0.000 0.539 181 D N -2.371 117.956 120.400 -0.123 0.000 2.664 181 D HA 0.132 4.772 4.640 -0.000 0.000 0.292 181 D C 0.700 176.979 176.300 -0.035 0.000 1.214 181 D CA -0.569 53.392 54.000 -0.065 0.000 0.932 181 D CB 0.373 41.138 40.800 -0.058 0.000 1.420 181 D HN -0.301 nan 8.370 nan 0.000 0.471 182 T N -0.505 114.044 114.554 -0.009 0.000 2.777 182 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 182 T C 1.377 176.095 174.700 0.031 0.000 1.040 182 T CA 1.756 63.865 62.100 0.014 0.000 1.141 182 T CB -0.267 68.614 68.868 0.020 0.000 0.868 182 T HN 0.488 nan 8.240 nan 0.000 0.444 183 E N 1.174 121.390 120.200 0.027 0.000 2.058 183 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 183 E C 2.314 178.963 176.600 0.082 0.000 0.997 183 E CA 1.381 57.809 56.400 0.047 0.000 0.801 183 E CB -0.054 29.668 29.700 0.036 0.000 0.746 183 E HN 0.741 nan 8.360 nan 0.000 0.450 184 E N -0.192 120.045 120.200 0.061 0.000 2.208 184 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 184 E C 1.609 178.345 176.600 0.228 0.000 0.988 184 E CA 1.036 57.534 56.400 0.164 0.000 0.828 184 E CB -0.229 29.378 29.700 -0.156 0.000 0.763 184 E HN 0.132 nan 8.360 nan 0.000 0.478 185 N N 1.319 120.082 118.700 0.105 0.000 2.069 185 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 185 N C 1.803 177.389 175.510 0.126 0.000 1.031 185 N CA 1.439 54.558 53.050 0.114 0.000 0.852 185 N CB -0.163 38.361 38.487 0.062 0.000 1.018 185 N HN 0.249 nan 8.380 nan 0.000 0.423 186 I N 0.216 120.849 120.570 0.105 0.000 2.286 186 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 186 I C 2.136 178.310 176.117 0.096 0.000 1.104 186 I CA 0.782 62.136 61.300 0.091 0.000 1.397 186 I CB -0.113 37.930 38.000 0.073 0.000 1.072 186 I HN 0.079 nan 8.210 nan 0.000 0.417 187 R N 0.294 120.861 120.500 0.111 0.000 2.091 187 R HA -0.196 4.143 4.340 -0.000 0.000 0.238 187 R C 2.280 178.604 176.300 0.039 0.000 1.136 187 R CA 1.354 57.496 56.100 0.070 0.000 0.959 187 R CB -0.546 29.810 30.300 0.094 0.000 0.856 187 R HN 0.212 nan 8.270 nan 0.000 0.437 188 L N 0.287 121.574 121.223 0.106 0.000 2.017 188 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 188 L C 2.170 179.093 176.870 0.089 0.000 1.073 188 L CA 2.228 57.112 54.840 0.073 0.000 0.745 188 L CB -1.001 41.178 42.059 0.200 0.000 0.894 188 L HN 0.205 nan 8.230 nan 0.000 0.432 189 G N -1.525 107.341 108.800 0.110 0.000 2.402 189 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 189 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 189 G C 1.461 176.427 174.900 0.111 0.000 1.162 189 G CA 0.995 46.161 45.100 0.110 0.000 0.777 189 G HN 0.325 nan 8.290 nan 0.000 0.539 190 V N 0.118 120.097 119.914 0.108 0.000 2.379 190 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 190 V C 2.891 179.115 176.094 0.216 0.000 1.035 190 V CA 1.336 63.726 62.300 0.150 0.000 1.035 190 V CB 0.091 32.002 31.823 0.147 0.000 0.673 190 V HN 0.236 nan 8.190 nan 0.000 0.457 191 V N 0.318 120.294 119.914 0.103 0.000 2.283 191 V HA -0.135 3.984 4.120 -0.000 0.000 0.239 191 V C 2.073 178.172 176.094 0.008 0.000 1.035 191 V CA 1.976 64.281 62.300 0.010 0.000 1.018 191 V CB -0.894 30.773 31.823 -0.259 0.000 0.658 191 V HN 0.516 nan 8.190 nan 0.000 0.459 192 N N 0.831 119.474 118.700 -0.095 0.000 2.166 192 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 192 N C 1.899 177.281 175.510 -0.212 0.000 1.019 192 N CA 1.459 54.361 53.050 -0.247 0.000 0.856 192 N CB -0.282 38.060 38.487 -0.242 0.000 0.993 192 N HN 0.547 nan 8.380 nan 0.000 0.426 193 G N 0.783 109.617 108.800 0.058 0.000 2.421 193 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 193 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 193 G C 1.728 176.717 174.900 0.148 0.000 1.171 193 G CA 0.690 45.907 45.100 0.194 0.000 0.775 193 G HN 0.208 nan 8.290 nan 0.000 0.543 194 S N -0.087 115.696 115.700 0.140 0.000 2.368 194 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 194 S C 2.539 177.186 174.600 0.078 0.000 1.030 194 S CA 1.132 59.396 58.200 0.106 0.000 0.999 194 S CB -0.247 63.017 63.200 0.107 0.000 0.844 194 S HN 0.193 nan 8.310 nan 0.000 0.459 195 V N 0.762 120.716 119.914 0.066 0.000 2.287 195 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 195 V C 1.840 177.933 176.094 -0.003 0.000 1.053 195 V CA 1.776 64.069 62.300 -0.012 0.000 1.027 195 V CB -0.973 30.777 31.823 -0.122 0.000 0.646 195 V HN 0.560 nan 8.190 nan 0.000 0.447 196 Y N 0.400 120.729 120.300 0.047 0.000 2.151 196 Y HA -0.276 4.273 4.550 -0.000 0.000 0.284 196 Y C 2.579 178.495 175.900 0.025 0.000 1.166 196 Y CA 1.105 59.224 58.100 0.031 0.000 1.163 196 Y CB -0.526 37.950 38.460 0.026 0.000 0.974 196 Y HN 0.248 nan 8.280 nan 0.000 0.511 197 A N 0.350 123.277 122.820 0.179 0.000 1.877 197 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 197 A C 2.199 179.822 177.584 0.066 0.000 1.186 197 A CA 1.631 53.728 52.037 0.100 0.000 0.620 197 A CB -1.075 17.963 19.000 0.064 0.000 0.822 197 A HN 0.466 nan 8.150 nan 0.000 0.443 198 L N -0.814 120.439 121.223 0.050 0.000 2.017 198 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 198 L C 2.624 179.522 176.870 0.046 0.000 1.073 198 L CA 1.766 56.625 54.840 0.030 0.000 0.745 198 L CB -0.709 41.360 42.059 0.016 0.000 0.894 198 L HN 0.467 nan 8.230 nan 0.000 0.432 199 E N 0.031 120.273 120.200 0.070 0.000 2.097 199 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 199 E C 2.186 178.828 176.600 0.070 0.000 1.000 199 E CA 1.182 57.630 56.400 0.079 0.000 0.804 199 E CB -0.340 29.430 29.700 0.116 0.000 0.740 199 E HN 0.592 nan 8.360 nan 0.000 0.454 200 G N 0.889 109.734 108.800 0.075 0.000 2.402 200 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 200 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 200 G C 1.584 176.508 174.900 0.039 0.000 1.162 200 G CA 0.464 45.596 45.100 0.053 0.000 0.777 200 G HN 0.111 nan 8.290 nan 0.000 0.539 201 I N 0.386 120.978 120.570 0.036 0.000 2.202 201 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 201 I C 2.634 178.767 176.117 0.026 0.000 1.091 201 I CA 0.721 62.035 61.300 0.025 0.000 1.368 201 I CB -0.153 37.856 38.000 0.015 0.000 1.058 201 I HN 0.124 nan 8.210 nan 0.000 0.410 202 I N 0.641 121.227 120.570 0.026 0.000 2.226 202 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 202 I C 2.653 178.792 176.117 0.036 0.000 1.100 202 I CA 1.707 63.022 61.300 0.025 0.000 1.374 202 I CB -0.837 37.179 38.000 0.026 0.000 1.057 202 I HN 0.273 nan 8.210 nan 0.000 0.413 203 G N 0.556 109.379 108.800 0.039 0.000 2.440 203 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.218 203 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.218 203 G C 1.721 176.644 174.900 0.038 0.000 1.154 203 G CA 0.987 46.110 45.100 0.038 0.000 0.767 203 G HN 0.218 nan 8.290 nan 0.000 0.552 204 R N 0.574 121.096 120.500 0.038 0.000 2.092 204 R HA 0.139 4.479 4.340 -0.000 0.000 0.231 204 R C 2.449 178.788 176.300 0.065 0.000 1.119 204 R CA 0.978 57.101 56.100 0.038 0.000 0.970 204 R CB -0.640 29.679 30.300 0.031 0.000 0.864 204 R HN 0.436 nan 8.270 nan 0.000 0.440 205 I N 0.528 121.147 120.570 0.083 0.000 2.179 205 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 205 I C 2.044 178.278 176.117 0.195 0.000 1.088 205 I CA 1.620 63.013 61.300 0.154 0.000 1.357 205 I CB -0.227 37.815 38.000 0.069 0.000 1.051 205 I HN 0.185 nan 8.210 nan 0.000 0.409 206 K N 0.479 120.944 120.400 0.107 0.000 2.211 206 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 206 K C 1.884 178.523 176.600 0.065 0.000 1.050 206 K CA 1.076 57.418 56.287 0.091 0.000 0.945 206 K CB -0.070 32.465 32.500 0.057 0.000 0.732 206 K HN 0.381 nan 8.250 nan 0.000 0.451 207 E N 0.181 120.407 120.200 0.042 0.000 2.204 207 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 207 E C 1.688 178.270 176.600 -0.030 0.000 0.989 207 E CA 0.821 57.225 56.400 0.008 0.000 0.824 207 E CB 0.259 29.960 29.700 0.002 0.000 0.756 207 E HN 0.040 nan 8.360 nan 0.000 0.477 208 V N -0.624 119.260 119.914 -0.050 0.000 2.949 208 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 208 V C 0.886 176.769 176.094 -0.351 0.000 1.086 208 V CA 1.094 63.257 62.300 -0.229 0.000 1.097 208 V CB -0.009 31.616 31.823 -0.329 0.000 0.762 208 V HN 0.254 nan 8.190 nan 0.000 0.470 209 Y N -0.043 120.248 120.300 -0.014 0.000 2.426 209 Y HA 0.581 5.130 4.550 -0.000 0.000 0.249 209 Y C 1.230 177.126 175.900 -0.007 0.000 1.103 209 Y CA 0.469 58.560 58.100 -0.015 0.000 1.256 209 Y CB 1.051 39.497 38.460 -0.023 0.000 1.208 209 Y HN 0.291 nan 8.280 nan 0.000 0.519 210 G N 0.643 109.515 108.800 0.119 0.000 2.592 210 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.684 210 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.684 210 G C -1.208 173.736 174.900 0.073 0.000 1.291 210 G CA -0.590 44.556 45.100 0.076 0.000 0.891 210 G HN 0.069 nan 8.290 nan 0.000 0.544 211 D N 0.757 121.189 120.400 0.053 0.000 2.767 211 D HA 0.323 4.963 4.640 -0.000 0.000 0.231 211 D C 1.372 177.702 176.300 0.049 0.000 1.105 211 D CA -0.034 53.994 54.000 0.046 0.000 1.024 211 D CB -0.763 40.059 40.800 0.036 0.000 1.123 211 D HN 0.541 nan 8.370 nan 0.000 0.470 212 L N 1.719 122.972 121.223 0.049 0.000 2.456 212 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 212 L C -1.680 175.218 176.870 0.046 0.000 1.189 212 L CA -1.747 53.120 54.840 0.044 0.000 0.846 212 L CB 0.037 42.102 42.059 0.010 0.000 1.111 212 L HN 0.103 nan 8.230 nan 0.000 0.475 213 P HA 0.064 nan 4.420 nan 0.000 0.268 213 P C -0.841 176.497 177.300 0.064 0.000 1.205 213 P CA -0.128 63.031 63.100 0.098 0.000 0.771 213 P CB 0.714 32.521 31.700 0.178 0.000 0.858 214 V N 4.150 124.102 119.914 0.064 0.000 2.384 214 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 214 V C 0.127 176.268 176.094 0.079 0.000 1.020 214 V CA -0.680 61.646 62.300 0.044 0.000 0.850 214 V CB 1.953 33.815 31.823 0.066 0.000 0.987 214 V HN 0.329 nan 8.190 nan 0.000 0.436 215 V N 6.991 126.918 119.914 0.022 0.000 2.483 215 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 215 V C -0.913 175.167 176.094 -0.023 0.000 1.035 215 V CA -0.588 61.717 62.300 0.008 0.000 0.896 215 V CB 1.710 33.521 31.823 -0.019 0.000 0.986 215 V HN 0.684 nan 8.190 nan 0.000 0.447 216 L N 6.124 127.327 121.223 -0.034 0.000 2.313 216 L HA 0.814 5.154 4.340 -0.000 0.000 0.283 216 L C -0.043 176.711 176.870 -0.194 0.000 1.013 216 L CA 0.717 55.515 54.840 -0.070 0.000 0.816 216 L CB 1.471 43.487 42.059 -0.071 0.000 1.236 216 L HN 0.939 nan 8.230 nan 0.000 0.419 217 T N 2.379 116.836 114.554 -0.161 0.000 2.778 217 T HA 0.877 5.227 4.350 -0.000 0.000 0.293 217 T C -0.762 173.864 174.700 -0.123 0.000 1.144 217 T CA -0.011 61.951 62.100 -0.229 0.000 1.010 217 T CB 1.437 70.196 68.868 -0.181 0.000 1.325 217 T HN 1.235 nan 8.240 nan 0.000 0.515 218 G N -0.503 108.224 108.800 -0.123 0.000 2.576 218 G HA2 0.276 4.236 3.960 -0.000 0.000 0.686 218 G HA3 0.276 4.236 3.960 -0.000 0.000 0.686 218 G C 0.730 175.614 174.900 -0.028 0.000 1.242 218 G CA 0.057 45.121 45.100 -0.060 0.000 0.819 218 G HN 1.270 nan 8.290 nan 0.000 0.655 219 G N -0.885 107.903 108.800 -0.020 0.000 2.470 219 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 219 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 219 G C 1.233 176.156 174.900 0.039 0.000 1.121 219 G CA 1.633 46.725 45.100 -0.014 0.000 0.766 219 G HN 0.779 nan 8.290 nan 0.000 0.553 220 Q N 0.210 120.066 119.800 0.094 0.000 2.219 220 Q HA 0.103 4.443 4.340 -0.000 0.000 0.209 220 Q C 2.346 178.489 176.000 0.238 0.000 0.854 220 Q CA 0.406 56.325 55.803 0.193 0.000 0.960 220 Q CB 0.648 29.588 28.738 0.337 0.000 1.116 220 Q HN 0.565 nan 8.270 nan 0.000 0.500 221 S N 0.400 116.208 115.700 0.180 0.000 2.428 221 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 221 S C 1.794 176.518 174.600 0.208 0.000 1.014 221 S CA 0.558 58.886 58.200 0.213 0.000 0.957 221 S CB 0.029 63.350 63.200 0.202 0.000 0.784 221 S HN 0.187 nan 8.310 nan 0.000 0.499 222 K N 1.398 121.910 120.400 0.187 0.000 2.097 222 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 222 K C 2.088 178.666 176.600 -0.036 0.000 1.049 222 K CA 1.485 57.819 56.287 0.077 0.000 0.933 222 K CB -0.505 32.049 32.500 0.090 0.000 0.717 222 K HN 0.721 nan 8.250 nan 0.000 0.442 223 I N -1.610 118.944 120.570 -0.027 0.000 2.567 223 I HA -0.138 4.032 4.170 -0.000 0.000 0.257 223 I C 1.343 177.385 176.117 -0.126 0.000 1.184 223 I CA 0.968 62.207 61.300 -0.102 0.000 1.451 223 I CB 0.026 37.924 38.000 -0.170 0.000 1.089 223 I HN -0.115 nan 8.210 nan 0.000 0.441 224 V N -2.856 117.015 119.914 -0.071 0.000 3.346 224 V HA 0.254 4.373 4.120 -0.000 0.000 0.309 224 V C 2.010 178.074 176.094 -0.050 0.000 1.457 224 V CA -0.034 62.230 62.300 -0.059 0.000 1.069 224 V CB -0.469 31.370 31.823 0.026 0.000 0.944 224 V HN 0.344 nan 8.190 nan 0.000 0.449 225 K N 1.459 121.798 120.400 -0.102 0.000 2.077 225 K HA -0.271 4.049 4.320 -0.000 0.000 0.213 225 K C 1.332 177.926 176.600 -0.011 0.000 1.051 225 K CA 2.557 58.735 56.287 -0.181 0.000 0.929 225 K CB -0.175 32.073 32.500 -0.421 0.000 0.715 225 K HN 0.543 nan 8.250 nan 0.000 0.451 226 D N -0.327 120.045 120.400 -0.046 0.000 2.336 226 D HA -0.013 4.627 4.640 -0.000 0.000 0.229 226 D C 1.163 177.453 176.300 -0.016 0.000 1.061 226 D CA 0.634 54.623 54.000 -0.018 0.000 0.875 226 D CB 0.278 41.046 40.800 -0.053 0.000 0.904 226 D HN 0.415 nan 8.370 nan 0.000 0.525 227 M N -0.425 119.166 119.600 -0.016 0.000 2.379 227 M HA 0.221 4.701 4.480 -0.000 0.000 0.265 227 M C 0.281 176.583 176.300 0.004 0.000 1.095 227 M CA 0.259 55.539 55.300 -0.033 0.000 1.075 227 M CB 1.347 33.900 32.600 -0.079 0.000 1.443 227 M HN -0.187 nan 8.290 nan 0.000 0.519 228 I N 0.691 121.296 120.570 0.059 0.000 2.433 228 I HA 0.282 4.451 4.170 -0.000 0.000 0.292 228 I C -0.060 176.173 176.117 0.193 0.000 1.001 228 I CA -0.837 60.521 61.300 0.095 0.000 1.119 228 I CB 1.710 39.757 38.000 0.078 0.000 1.289 228 I HN -0.086 nan 8.210 nan 0.000 0.438 229 K N 6.167 126.643 120.400 0.126 0.000 2.322 229 K HA 0.275 4.595 4.320 -0.000 0.000 0.283 229 K C -0.702 175.998 176.600 0.168 0.000 1.042 229 K CA -0.163 56.183 56.287 0.098 0.000 0.958 229 K CB 0.430 32.952 32.500 0.036 0.000 0.984 229 K HN 0.686 nan 8.250 nan 0.000 0.473 230 H N 0.422 119.505 119.070 0.021 0.000 3.046 230 H HA 0.231 4.787 4.556 -0.000 0.000 0.361 230 H C -0.561 174.786 175.328 0.032 0.000 1.235 230 H CA -0.711 55.357 56.048 0.033 0.000 1.146 230 H CB 1.226 31.023 29.762 0.058 0.000 1.859 230 H HN 0.374 nan 8.280 nan 0.000 0.548 231 E N 1.495 121.730 120.200 0.059 0.000 2.307 231 E HA 0.334 4.684 4.350 -0.000 0.000 0.195 231 E C 0.043 176.677 176.600 0.057 0.000 0.975 231 E CA 0.510 56.918 56.400 0.013 0.000 0.878 231 E CB 0.727 30.451 29.700 0.040 0.000 0.845 231 E HN 0.503 nan 8.360 nan 0.000 0.488 232 I N 0.174 120.829 120.570 0.142 0.000 2.569 232 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 232 I C -1.322 174.954 176.117 0.266 0.000 1.088 232 I CA -1.032 60.320 61.300 0.086 0.000 1.047 232 I CB 2.046 39.900 38.000 -0.244 0.000 1.237 232 I HN -0.176 nan 8.210 nan 0.000 0.421 233 F N 5.972 125.988 119.950 0.110 0.000 2.427 233 F HA 0.554 5.081 4.527 -0.000 0.000 0.348 233 F C -0.866 174.945 175.800 0.018 0.000 1.125 233 F CA -0.390 57.638 58.000 0.047 0.000 0.989 233 F CB 0.997 40.054 39.000 0.095 0.000 1.165 233 F HN 0.352 nan 8.300 nan 0.000 0.442 234 D N 5.098 125.164 120.400 -0.557 0.000 2.328 234 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 234 D C 0.333 176.368 176.300 -0.442 0.000 1.324 234 D CA -0.092 53.700 54.000 -0.347 0.000 0.966 234 D CB 0.900 41.654 40.800 -0.075 0.000 1.324 234 D HN 0.735 nan 8.370 nan 0.000 0.549 235 E N 0.920 120.805 120.200 -0.525 0.000 2.333 235 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 235 E C 0.236 176.694 176.600 -0.237 0.000 1.007 235 E CA 0.737 56.910 56.400 -0.380 0.000 0.845 235 E CB 0.425 29.951 29.700 -0.291 0.000 0.766 235 E HN 0.378 nan 8.360 nan 0.000 0.507 236 D N 0.100 120.371 120.400 -0.215 0.000 2.342 236 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 236 D C 1.477 177.633 176.300 -0.240 0.000 1.101 236 D CA -0.044 53.795 54.000 -0.269 0.000 0.837 236 D CB 0.330 40.920 40.800 -0.351 0.000 0.938 236 D HN 0.089 nan 8.370 nan 0.000 0.508 237 L N 0.912 122.055 121.223 -0.134 0.000 1.990 237 L HA -0.211 4.128 4.340 -0.000 0.000 0.213 237 L C 2.091 178.936 176.870 -0.041 0.000 1.072 237 L CA 1.863 56.686 54.840 -0.028 0.000 0.755 237 L CB -0.875 41.191 42.059 0.013 0.000 0.889 237 L HN -0.047 nan 8.230 nan 0.000 0.432 238 T N -0.172 114.334 114.554 -0.080 0.000 2.708 238 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 238 T C 1.967 176.612 174.700 -0.091 0.000 1.037 238 T CA 1.550 63.610 62.100 -0.067 0.000 1.146 238 T CB -0.234 68.586 68.868 -0.080 0.000 0.865 238 T HN 0.164 nan 8.240 nan 0.000 0.435 239 I N 1.458 121.923 120.570 -0.174 0.000 2.226 239 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 239 I C 2.286 178.261 176.117 -0.236 0.000 1.100 239 I CA 1.395 62.566 61.300 -0.216 0.000 1.374 239 I CB -0.908 36.898 38.000 -0.323 0.000 1.057 239 I HN 0.310 nan 8.210 nan 0.000 0.413 240 K N 0.612 120.800 120.400 -0.354 0.000 2.044 240 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 240 K C 2.172 178.824 176.600 0.085 0.000 1.049 240 K CA 1.586 57.780 56.287 -0.155 0.000 0.927 240 K CB -0.614 31.862 32.500 -0.040 0.000 0.713 240 K HN 0.431 nan 8.250 nan 0.000 0.443 241 G N 1.017 109.890 108.800 0.122 0.000 2.440 241 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 241 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 241 G C 1.584 176.580 174.900 0.160 0.000 1.154 241 G CA 1.004 46.218 45.100 0.190 0.000 0.767 241 G HN 0.114 nan 8.290 nan 0.000 0.552 242 V N -0.041 119.920 119.914 0.078 0.000 2.295 242 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 242 V C 2.280 178.437 176.094 0.104 0.000 1.049 242 V CA 1.939 64.274 62.300 0.059 0.000 1.024 242 V CB -0.865 30.971 31.823 0.021 0.000 0.648 242 V HN 0.501 nan 8.190 nan 0.000 0.447 243 Y N 0.628 120.959 120.300 0.052 0.000 2.097 243 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 243 Y C 2.801 178.690 175.900 -0.018 0.000 1.152 243 Y CA 2.276 60.430 58.100 0.090 0.000 1.136 243 Y CB -0.423 38.087 38.460 0.084 0.000 0.975 243 Y HN 0.341 nan 8.280 nan 0.000 0.498 244 H N -1.120 118.052 119.070 0.171 0.000 2.321 244 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 244 H C 2.201 177.483 175.328 -0.075 0.000 1.087 244 H CA 1.816 57.885 56.048 0.035 0.000 1.319 244 H CB -1.182 28.671 29.762 0.150 0.000 1.379 244 H HN 0.510 nan 8.280 nan 0.000 0.501 245 F N 1.062 121.004 119.950 -0.014 0.000 2.095 245 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 245 F C 2.414 178.053 175.800 -0.267 0.000 1.104 245 F CA 1.551 59.495 58.000 -0.093 0.000 1.232 245 F CB -0.385 38.575 39.000 -0.067 0.000 0.987 245 F HN 0.095 nan 8.300 nan 0.000 0.475 246 C N -1.040 118.055 119.300 -0.343 0.000 2.519 246 C HA 0.073 4.533 4.460 -0.000 0.000 0.281 246 C C 2.051 176.383 174.990 -1.097 0.000 1.331 246 C CA 0.453 58.969 59.018 -0.838 0.000 1.725 246 C CB -1.207 25.736 27.740 -1.328 0.000 2.079 246 C HN 0.479 nan 8.230 nan 0.000 0.496 247 F N 0.351 119.973 119.950 -0.547 0.000 2.798 247 F HA 0.421 4.947 4.527 -0.000 0.000 0.328 247 F C 1.464 176.873 175.800 -0.652 0.000 1.098 247 F CA 0.543 58.094 58.000 -0.748 0.000 1.172 247 F CB -0.294 37.901 39.000 -1.342 0.000 1.072 247 F HN 0.342 nan 8.300 nan 0.000 0.555 248 G N 0.000 108.569 108.800 -0.385 0.000 5.446 248 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 248 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925