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 3i3o_1_D DATA FIRST_RESID 6 DATA SEQUENCE NFVTMPAQHQ NKQPGIESLM NPLPQFEDPN YKGSEKLKGK NVLITGGDSG DATA SEQUENCE IGRAVSIAFA KEGANIAIAY LDEEGDANET KQYVEKEGVK CVLLPGDLSD DATA SEQUENCE EQHCKDIVQE TVRQLGSLNI LVNNVAQQYP QQGLEYITAE QLEKTFRINI DATA SEQUENCE FSYFHVTKAA LSHLKQGDVI INTASIVAYE GNETLIDYSA TKGAIVAFTR DATA SEQUENCE SLSQSLVQKG IRVNGVAPGP IWTPLIPSSF DEKKVSQFGS NVPMQRPGQP DATA SEQUENCE YELAPAYVYL ASSDSSYVTG QMIHVNGGVI VNG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.536 175.510 0.044 0.000 1.280 6 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 6 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 7 F N -2.426 117.505 119.950 -0.031 0.000 2.711 7 F HA 0.658 5.185 4.527 0.000 0.000 0.313 7 F C -1.243 174.539 175.800 -0.028 0.000 1.141 7 F CA -1.062 56.922 58.000 -0.028 0.000 0.941 7 F CB 0.704 39.686 39.000 -0.031 0.000 1.349 7 F HN 0.080 nan 8.300 nan 0.000 0.464 8 V N 1.714 121.798 119.914 0.284 0.000 2.427 8 V HA 0.227 4.347 4.120 0.000 0.000 0.268 8 V C 0.773 176.989 176.094 0.204 0.000 1.046 8 V CA 0.625 63.011 62.300 0.145 0.000 0.970 8 V CB 0.457 32.337 31.823 0.096 0.000 1.001 8 V HN 1.071 nan 8.190 nan 0.000 0.476 9 T N 1.475 116.054 114.554 0.042 0.000 3.018 9 T HA 0.347 4.697 4.350 0.000 0.000 0.246 9 T C 0.548 175.183 174.700 -0.108 0.000 1.026 9 T CA -0.010 62.096 62.100 0.011 0.000 1.081 9 T CB 0.430 69.243 68.868 -0.091 0.000 0.970 9 T HN 0.325 nan 8.240 nan 0.000 0.475 10 M N 1.049 120.564 119.600 -0.141 0.000 2.667 10 M HA 0.586 5.066 4.480 0.000 0.000 0.286 10 M C -3.098 173.155 176.300 -0.078 0.000 1.270 10 M CA -2.854 52.293 55.300 -0.255 0.000 0.826 10 M CB 1.230 33.485 32.600 -0.575 0.000 1.743 10 M HN -0.224 nan 8.290 nan 0.000 0.460 11 P HA 0.270 nan 4.420 nan 0.000 0.271 11 P C -0.807 176.557 177.300 0.106 0.000 1.218 11 P CA -0.353 62.778 63.100 0.052 0.000 0.780 11 P CB 0.239 31.986 31.700 0.078 0.000 0.901 12 A N 3.496 126.368 122.820 0.087 0.000 2.522 12 A HA 0.356 4.676 4.320 0.000 0.000 0.256 12 A C 0.340 177.997 177.584 0.122 0.000 1.086 12 A CA 0.458 52.554 52.037 0.098 0.000 0.763 12 A CB -0.626 18.414 19.000 0.067 0.000 1.024 12 A HN 0.643 nan 8.150 nan 0.000 0.502 13 Q N 2.031 121.923 119.800 0.154 0.000 2.633 13 Q HA 0.570 4.910 4.340 0.000 0.000 0.289 13 Q C -1.624 174.489 176.000 0.189 0.000 0.940 13 Q CA -0.909 54.986 55.803 0.153 0.000 0.785 13 Q CB 1.427 30.257 28.738 0.153 0.000 1.467 13 Q HN 0.882 nan 8.270 nan 0.000 0.401 14 H N 0.195 119.279 119.070 0.024 0.000 3.079 14 H HA 0.313 4.869 4.556 0.000 0.000 0.356 14 H C -1.702 173.611 175.328 -0.025 0.000 1.221 14 H CA -0.312 55.733 56.048 -0.005 0.000 1.185 14 H CB 2.466 32.233 29.762 0.009 0.000 1.882 14 H HN 0.794 nan 8.280 nan 0.000 0.543 15 Q N 2.108 121.451 119.800 -0.761 0.000 2.342 15 Q HA 0.102 4.442 4.340 0.000 0.000 0.267 15 Q C 0.706 176.313 176.000 -0.655 0.000 1.038 15 Q CA -0.738 54.752 55.803 -0.521 0.000 0.832 15 Q CB 2.536 31.081 28.738 -0.322 0.000 1.323 15 Q HN 0.704 nan 8.270 nan 0.000 0.448 16 N N 2.084 120.616 118.700 -0.280 0.000 2.069 16 N HA -0.214 4.526 4.740 0.000 0.000 0.191 16 N C -0.246 175.212 175.510 -0.087 0.000 1.031 16 N CA 1.805 54.789 53.050 -0.110 0.000 0.852 16 N CB 0.231 38.695 38.487 -0.038 0.000 1.018 16 N HN 0.428 nan 8.380 nan 0.000 0.423 17 K N -1.182 119.153 120.400 -0.107 0.000 2.350 17 K HA 0.438 4.758 4.320 0.000 0.000 0.241 17 K C -1.110 175.430 176.600 -0.101 0.000 0.994 17 K CA -0.926 55.321 56.287 -0.066 0.000 0.839 17 K CB 1.397 33.874 32.500 -0.037 0.000 1.244 17 K HN 0.157 nan 8.250 nan 0.000 0.443 18 Q N 0.953 120.717 119.800 -0.061 0.000 2.347 18 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 18 Q C -2.374 173.601 176.000 -0.042 0.000 1.064 18 Q CA -2.342 53.402 55.803 -0.098 0.000 0.800 18 Q CB 1.756 30.399 28.738 -0.159 0.000 1.304 18 Q HN 0.624 nan 8.270 nan 0.000 0.438 19 P HA 0.081 nan 4.420 nan 0.000 0.269 19 P C -0.121 177.110 177.300 -0.114 0.000 1.209 19 P CA 0.018 63.061 63.100 -0.095 0.000 0.776 19 P CB 0.502 32.170 31.700 -0.053 0.000 0.876 20 G N 2.131 110.835 108.800 -0.160 0.000 2.606 20 G HA2 0.393 4.353 3.960 0.000 0.000 0.252 20 G HA3 0.393 4.353 3.960 0.000 0.000 0.252 20 G C -0.421 174.392 174.900 -0.145 0.000 1.206 20 G CA -0.468 44.526 45.100 -0.177 0.000 0.861 20 G HN 0.403 nan 8.290 nan 0.000 0.561 21 I N 0.619 121.104 120.570 -0.142 0.000 2.362 21 I HA 0.232 4.402 4.170 0.000 0.000 0.289 21 I C 1.042 177.084 176.117 -0.124 0.000 0.994 21 I CA -0.651 60.580 61.300 -0.115 0.000 1.158 21 I CB 1.147 39.093 38.000 -0.088 0.000 1.315 21 I HN 0.875 nan 8.210 nan 0.000 0.451 22 E N 3.742 123.872 120.200 -0.116 0.000 2.106 22 E HA -0.180 4.170 4.350 0.000 0.000 0.192 22 E C 1.819 178.388 176.600 -0.052 0.000 0.984 22 E CA 1.630 57.967 56.400 -0.105 0.000 0.806 22 E CB 0.409 30.056 29.700 -0.088 0.000 0.750 22 E HN 0.732 nan 8.360 nan 0.000 0.458 23 S N -0.042 115.637 115.700 -0.035 0.000 2.537 23 S HA -0.083 4.387 4.470 0.000 0.000 0.240 23 S C 1.745 176.343 174.600 -0.003 0.000 0.981 23 S CA 0.556 58.755 58.200 -0.001 0.000 0.948 23 S CB -0.240 62.956 63.200 -0.007 0.000 0.759 23 S HN 0.300 nan 8.310 nan 0.000 0.531 24 L N -0.191 121.014 121.223 -0.030 0.000 2.446 24 L HA 0.311 4.651 4.340 0.000 0.000 0.219 24 L C 0.993 177.855 176.870 -0.013 0.000 1.116 24 L CA 0.087 54.911 54.840 -0.027 0.000 0.844 24 L CB -0.296 41.730 42.059 -0.055 0.000 0.970 24 L HN 0.310 nan 8.230 nan 0.000 0.457 25 M N 0.378 119.964 119.600 -0.024 0.000 2.242 25 M HA 0.097 4.577 4.480 0.000 0.000 0.344 25 M C -0.164 176.219 176.300 0.138 0.000 1.140 25 M CA 0.274 55.579 55.300 0.009 0.000 1.160 25 M CB 0.563 33.086 32.600 -0.127 0.000 1.491 25 M HN -0.076 nan 8.290 nan 0.000 0.459 26 N N 3.734 122.582 118.700 0.247 0.000 2.461 26 N HA 0.494 5.234 4.740 0.000 0.000 0.284 26 N C -2.900 172.826 175.510 0.359 0.000 1.049 26 N CA -1.804 51.395 53.050 0.247 0.000 0.889 26 N CB 2.025 40.606 38.487 0.155 0.000 1.365 26 N HN 0.206 nan 8.380 nan 0.000 0.499 27 P HA 0.178 nan 4.420 nan 0.000 0.274 27 P C -0.109 177.429 177.300 0.397 0.000 1.237 27 P CA -0.387 62.863 63.100 0.250 0.000 0.793 27 P CB 1.241 33.017 31.700 0.127 0.000 0.977 28 L N 3.008 124.379 121.223 0.247 0.000 2.490 28 L HA 0.109 4.449 4.340 0.000 0.000 0.274 28 L C -1.752 175.293 176.870 0.290 0.000 1.201 28 L CA -1.463 53.514 54.840 0.227 0.000 0.869 28 L CB -0.645 41.517 42.059 0.171 0.000 1.123 28 L HN 0.253 nan 8.230 nan 0.000 0.484 29 P HA -0.021 nan 4.420 nan 0.000 0.267 29 P C -1.151 176.286 177.300 0.229 0.000 1.200 29 P CA 0.011 63.316 63.100 0.341 0.000 0.772 29 P CB 0.362 32.177 31.700 0.193 0.000 0.855 30 Q N 1.893 121.812 119.800 0.198 0.000 2.349 30 Q HA 0.219 4.559 4.340 0.000 0.000 0.254 30 Q C 0.092 176.164 176.000 0.120 0.000 0.980 30 Q CA -0.149 55.670 55.803 0.028 0.000 0.924 30 Q CB 0.264 29.089 28.738 0.145 0.000 1.209 30 Q HN 0.517 nan 8.270 nan 0.000 0.445 31 F N -0.028 119.957 119.950 0.058 0.000 2.721 31 F HA 0.363 4.890 4.527 0.000 0.000 0.301 31 F C 0.333 176.116 175.800 -0.029 0.000 1.096 31 F CA -0.571 57.434 58.000 0.008 0.000 1.308 31 F CB 0.522 39.465 39.000 -0.095 0.000 1.086 31 F HN 0.377 nan 8.300 nan 0.000 0.587 32 E N 0.891 120.931 120.200 -0.267 0.000 2.314 32 E HA 0.192 4.542 4.350 0.000 0.000 0.272 32 E C -1.833 174.512 176.600 -0.424 0.000 0.884 32 E CA -0.833 55.437 56.400 -0.216 0.000 0.753 32 E CB 1.628 31.191 29.700 -0.228 0.000 1.213 32 E HN 0.039 nan 8.360 nan 0.000 0.432 33 D N 5.377 125.569 120.400 -0.347 0.000 2.373 33 D HA 0.204 4.844 4.640 0.000 0.000 0.227 33 D C -1.569 174.631 176.300 -0.167 0.000 1.091 33 D CA -2.446 51.287 54.000 -0.445 0.000 0.840 33 D CB 1.754 42.390 40.800 -0.273 0.000 1.060 33 D HN 0.283 nan 8.370 nan 0.000 0.502 34 P HA -0.080 nan 4.420 nan 0.000 0.225 34 P C 0.555 177.843 177.300 -0.021 0.000 1.148 34 P CA 0.604 63.654 63.100 -0.083 0.000 0.779 34 P CB 0.473 32.113 31.700 -0.101 0.000 0.780 35 N N -1.342 117.346 118.700 -0.020 0.000 2.463 35 N HA -0.077 4.663 4.740 0.000 0.000 0.181 35 N C 0.438 175.984 175.510 0.059 0.000 1.078 35 N CA 0.034 53.091 53.050 0.012 0.000 0.902 35 N CB -0.351 38.136 38.487 0.000 0.000 0.970 35 N HN 0.260 nan 8.380 nan 0.000 0.451 36 Y N 2.708 122.995 120.300 -0.022 0.000 2.544 36 Y HA 0.012 4.562 4.550 0.000 0.000 0.330 36 Y C -0.018 175.896 175.900 0.022 0.000 1.136 36 Y CA 0.238 58.348 58.100 0.017 0.000 1.417 36 Y CB 0.288 38.770 38.460 0.036 0.000 1.229 36 Y HN -0.238 nan 8.280 nan 0.000 0.532 37 K N 5.005 125.161 120.400 -0.407 0.000 2.274 37 K HA 0.447 4.768 4.320 0.000 0.000 0.262 37 K C 0.059 176.423 176.600 -0.393 0.000 0.961 37 K CA -0.745 55.391 56.287 -0.252 0.000 0.833 37 K CB 1.543 33.944 32.500 -0.166 0.000 1.102 37 K HN 0.882 nan 8.250 nan 0.000 0.436 38 G N 0.289 109.018 108.800 -0.120 0.000 2.569 38 G HA2 0.204 4.164 3.960 0.000 0.000 0.249 38 G HA3 0.204 4.164 3.960 0.000 0.000 0.249 38 G C 0.173 175.043 174.900 -0.050 0.000 1.216 38 G CA -0.437 44.644 45.100 -0.031 0.000 0.845 38 G HN 0.594 nan 8.290 nan 0.000 0.568 39 S N -0.929 114.758 115.700 -0.022 0.000 2.941 39 S HA 0.289 4.759 4.470 0.000 0.000 0.248 39 S C 0.133 174.733 174.600 -0.000 0.000 0.962 39 S CA -0.065 58.123 58.200 -0.020 0.000 1.092 39 S CB 0.038 63.215 63.200 -0.038 0.000 1.113 39 S HN 0.792 nan 8.310 nan 0.000 0.512 40 E N 1.005 121.213 120.200 0.013 0.000 2.476 40 E HA -0.218 4.132 4.350 0.000 0.000 0.251 40 E C 0.540 177.140 176.600 -0.001 0.000 1.130 40 E CA 0.661 57.066 56.400 0.008 0.000 0.736 40 E CB -1.279 28.422 29.700 0.002 0.000 1.298 40 E HN 0.669 nan 8.360 nan 0.000 0.400 41 K N -0.094 120.309 120.400 0.005 0.000 2.365 41 K HA -0.010 4.310 4.320 0.000 0.000 0.199 41 K C 1.339 177.906 176.600 -0.055 0.000 1.045 41 K CA 0.751 57.031 56.287 -0.012 0.000 0.962 41 K CB 0.212 32.722 32.500 0.016 0.000 0.759 41 K HN 0.255 nan 8.250 nan 0.000 0.469 42 L N 1.031 122.214 121.223 -0.065 0.000 3.209 42 L HA 0.193 4.533 4.340 0.000 0.000 0.279 42 L C -0.186 176.651 176.870 -0.056 0.000 1.301 42 L CA -0.482 54.294 54.840 -0.106 0.000 1.004 42 L CB 0.415 42.351 42.059 -0.205 0.000 1.402 42 L HN -0.041 nan 8.230 nan 0.000 0.577 43 K N 1.438 121.819 120.400 -0.033 0.000 2.473 43 K HA 0.069 4.389 4.320 0.000 0.000 0.277 43 K C 1.271 177.859 176.600 -0.019 0.000 1.052 43 K CA 1.171 57.448 56.287 -0.017 0.000 1.114 43 K CB 0.234 32.726 32.500 -0.012 0.000 0.869 43 K HN 0.424 nan 8.250 nan 0.000 0.481 44 G N 3.201 111.995 108.800 -0.010 0.000 2.179 44 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 44 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 44 G C -0.349 174.543 174.900 -0.013 0.000 1.010 44 G CA 0.262 45.358 45.100 -0.008 0.000 0.736 44 G HN 0.525 nan 8.290 nan 0.000 0.513 45 K N 0.204 120.592 120.400 -0.021 0.000 2.118 45 K HA 0.479 4.799 4.320 0.000 0.000 0.254 45 K C -0.198 176.397 176.600 -0.008 0.000 0.961 45 K CA -0.860 55.412 56.287 -0.026 0.000 0.876 45 K CB 1.016 33.480 32.500 -0.060 0.000 1.077 45 K HN 0.143 nan 8.250 nan 0.000 0.440 46 N N 0.941 119.640 118.700 -0.001 0.000 2.392 46 N HA 0.342 5.082 4.740 0.000 0.000 0.283 46 N C -0.870 174.656 175.510 0.027 0.000 1.003 46 N CA -0.474 52.584 53.050 0.013 0.000 0.892 46 N CB 1.886 40.374 38.487 0.002 0.000 1.193 46 N HN 0.119 nan 8.380 nan 0.000 0.487 47 V N 2.062 122.012 119.914 0.059 0.000 2.715 47 V HA 0.473 4.593 4.120 0.000 0.000 0.310 47 V C -0.498 175.639 176.094 0.072 0.000 1.054 47 V CA -0.893 61.467 62.300 0.099 0.000 0.928 47 V CB 2.206 34.164 31.823 0.226 0.000 1.007 47 V HN 0.436 nan 8.190 nan 0.000 0.437 48 L N 5.451 126.709 121.223 0.060 0.000 2.325 48 L HA 0.691 5.031 4.340 0.000 0.000 0.281 48 L C -0.843 176.046 176.870 0.031 0.000 1.004 48 L CA -0.065 54.794 54.840 0.031 0.000 0.823 48 L CB 1.217 43.279 42.059 0.005 0.000 1.236 48 L HN 0.680 nan 8.230 nan 0.000 0.415 49 I N 4.565 125.143 120.570 0.014 0.000 2.418 49 I HA 0.458 4.628 4.170 0.000 0.000 0.287 49 I C -0.296 175.813 176.117 -0.014 0.000 1.008 49 I CA -0.249 61.038 61.300 -0.021 0.000 1.104 49 I CB 1.819 39.770 38.000 -0.082 0.000 1.264 49 I HN 0.836 nan 8.210 nan 0.000 0.438 50 T N 2.625 117.165 114.554 -0.023 0.000 2.817 50 T HA 0.516 4.866 4.350 0.000 0.000 0.293 50 T C 0.886 175.593 174.700 0.012 0.000 0.964 50 T CA 0.242 62.347 62.100 0.009 0.000 1.085 50 T CB 1.273 70.143 68.868 0.003 0.000 0.921 50 T HN 1.257 nan 8.240 nan 0.000 0.502 51 G N 2.114 110.944 108.800 0.050 0.000 2.160 51 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 51 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 51 G C 0.804 175.689 174.900 -0.025 0.000 1.022 51 G CA -0.052 45.068 45.100 0.033 0.000 0.741 51 G HN 1.439 nan 8.290 nan 0.000 0.508 52 G N 0.278 109.061 108.800 -0.028 0.000 3.124 52 G HA2 0.291 4.251 3.960 0.000 0.000 0.212 52 G HA3 0.291 4.251 3.960 0.000 0.000 0.212 52 G C 1.163 175.990 174.900 -0.120 0.000 1.181 52 G CA 1.164 46.207 45.100 -0.095 0.000 0.803 52 G HN 0.707 nan 8.290 nan 0.000 0.529 53 D N -0.016 120.311 120.400 -0.122 0.000 2.305 53 D HA -0.002 4.638 4.640 0.000 0.000 0.206 53 D C 1.269 177.448 176.300 -0.202 0.000 0.974 53 D CA 0.862 54.732 54.000 -0.216 0.000 0.871 53 D CB 0.121 40.724 40.800 -0.327 0.000 0.947 53 D HN 0.361 nan 8.370 nan 0.000 0.516 54 S N -1.918 113.687 115.700 -0.158 0.000 2.752 54 S HA 0.563 5.033 4.470 0.000 0.000 0.284 54 S C 0.794 175.320 174.600 -0.123 0.000 1.189 54 S CA -0.295 57.815 58.200 -0.149 0.000 0.835 54 S CB 1.652 64.770 63.200 -0.137 0.000 1.192 54 S HN 0.479 nan 8.310 nan 0.000 0.506 55 G N 1.184 109.923 108.800 -0.102 0.000 2.627 55 G HA2 -0.304 3.656 3.960 0.000 0.000 0.312 55 G HA3 -0.304 3.656 3.960 0.000 0.000 0.312 55 G C 0.765 175.627 174.900 -0.063 0.000 1.299 55 G CA 0.633 45.689 45.100 -0.074 0.000 0.989 55 G HN 1.186 nan 8.290 nan 0.000 0.547 56 I N 1.654 122.184 120.570 -0.066 0.000 2.226 56 I HA -0.084 4.086 4.170 0.000 0.000 0.245 56 I C 3.126 179.107 176.117 -0.227 0.000 1.100 56 I CA 1.820 63.055 61.300 -0.108 0.000 1.374 56 I CB -0.798 37.162 38.000 -0.067 0.000 1.057 56 I HN 0.625 nan 8.210 nan 0.000 0.413 57 G N 0.852 109.526 108.800 -0.210 0.000 2.440 57 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 57 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 57 G C 1.757 176.512 174.900 -0.241 0.000 1.154 57 G CA 0.931 45.880 45.100 -0.253 0.000 0.767 57 G HN 0.337 nan 8.290 nan 0.000 0.552 58 R N 0.675 121.060 120.500 -0.191 0.000 2.073 58 R HA 0.025 4.365 4.340 0.000 0.000 0.234 58 R C 2.817 179.012 176.300 -0.174 0.000 1.134 58 R CA 1.698 57.681 56.100 -0.195 0.000 0.952 58 R CB -0.567 29.594 30.300 -0.231 0.000 0.850 58 R HN 0.242 nan 8.270 nan 0.000 0.433 59 A N 0.578 123.326 122.820 -0.119 0.000 1.908 59 A HA -0.129 4.191 4.320 0.000 0.000 0.218 59 A C 2.332 179.808 177.584 -0.181 0.000 1.181 59 A CA 1.836 53.838 52.037 -0.059 0.000 0.627 59 A CB -0.661 18.337 19.000 -0.004 0.000 0.818 59 A HN 0.265 nan 8.150 nan 0.000 0.445 60 V N -0.287 119.417 119.914 -0.349 0.000 2.358 60 V HA -0.212 3.908 4.120 0.000 0.000 0.246 60 V C 2.794 178.553 176.094 -0.558 0.000 1.047 60 V CA 2.231 64.173 62.300 -0.597 0.000 1.035 60 V CB -0.799 30.460 31.823 -0.940 0.000 0.658 60 V HN 0.575 nan 8.190 nan 0.000 0.452 61 S N 0.115 115.596 115.700 -0.365 0.000 2.365 61 S HA -0.198 4.272 4.470 0.000 0.000 0.225 61 S C 1.859 176.430 174.600 -0.049 0.000 1.039 61 S CA 2.008 60.098 58.200 -0.183 0.000 1.033 61 S CB -0.384 62.739 63.200 -0.127 0.000 0.887 61 S HN 0.520 nan 8.310 nan 0.000 0.447 62 I N 1.466 122.007 120.570 -0.049 0.000 2.252 62 I HA -0.185 3.985 4.170 0.000 0.000 0.245 62 I C 2.685 178.843 176.117 0.068 0.000 1.102 62 I CA 1.079 62.398 61.300 0.031 0.000 1.385 62 I CB -0.506 37.514 38.000 0.034 0.000 1.064 62 I HN 0.265 nan 8.210 nan 0.000 0.414 63 A N 0.883 123.713 122.820 0.016 0.000 1.902 63 A HA -0.192 4.128 4.320 0.000 0.000 0.217 63 A C 2.109 179.873 177.584 0.299 0.000 1.181 63 A CA 1.451 53.518 52.037 0.050 0.000 0.623 63 A CB -0.846 18.087 19.000 -0.113 0.000 0.818 63 A HN 0.297 nan 8.150 nan 0.000 0.443 64 F N 0.300 120.266 119.950 0.026 0.000 2.126 64 F HA -0.132 4.395 4.527 0.000 0.000 0.299 64 F C 2.839 178.674 175.800 0.059 0.000 1.096 64 F CA 0.387 58.417 58.000 0.050 0.000 1.255 64 F CB -1.172 37.845 39.000 0.028 0.000 0.997 64 F HN 0.286 nan 8.300 nan 0.000 0.479 65 A N -0.026 122.938 122.820 0.241 0.000 1.902 65 A HA -0.223 4.098 4.320 0.000 0.000 0.217 65 A C 2.265 179.935 177.584 0.144 0.000 1.181 65 A CA 1.708 53.838 52.037 0.154 0.000 0.623 65 A CB -0.685 18.387 19.000 0.121 0.000 0.818 65 A HN 0.345 nan 8.150 nan 0.000 0.443 66 K N -0.334 120.172 120.400 0.176 0.000 2.209 66 K HA -0.095 4.225 4.320 0.000 0.000 0.204 66 K C 1.119 177.822 176.600 0.171 0.000 1.048 66 K CA 1.153 57.552 56.287 0.187 0.000 0.940 66 K CB -0.007 32.655 32.500 0.270 0.000 0.729 66 K HN 0.380 nan 8.250 nan 0.000 0.451 67 E N -0.517 119.788 120.200 0.176 0.000 2.489 67 E HA 0.025 4.375 4.350 0.000 0.000 0.193 67 E C 0.949 177.580 176.600 0.052 0.000 1.057 67 E CA 0.461 56.928 56.400 0.112 0.000 0.866 67 E CB 0.882 30.642 29.700 0.101 0.000 0.916 67 E HN 0.497 nan 8.360 nan 0.000 0.500 68 G N 0.777 109.614 108.800 0.062 0.000 2.179 68 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 68 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 68 G C 0.419 175.336 174.900 0.030 0.000 0.990 68 G CA 0.003 45.126 45.100 0.038 0.000 0.646 68 G HN 0.462 nan 8.290 nan 0.000 0.517 69 A N 0.188 123.031 122.820 0.039 0.000 2.327 69 A HA 0.678 4.998 4.320 0.000 0.000 0.283 69 A C 0.315 177.938 177.584 0.065 0.000 1.127 69 A CA -0.410 51.649 52.037 0.038 0.000 0.810 69 A CB 0.395 19.414 19.000 0.031 0.000 1.066 69 A HN 0.279 nan 8.150 nan 0.000 0.492 70 N N 1.218 119.947 118.700 0.047 0.000 2.529 70 N HA 0.366 5.106 4.740 0.000 0.000 0.278 70 N C -0.697 174.851 175.510 0.063 0.000 1.146 70 N CA 0.022 53.101 53.050 0.047 0.000 0.980 70 N CB 1.036 39.541 38.487 0.029 0.000 1.124 70 N HN 0.411 nan 8.380 nan 0.000 0.458 71 I N 1.011 121.618 120.570 0.062 0.000 2.418 71 I HA 0.367 4.537 4.170 0.000 0.000 0.287 71 I C -0.001 176.141 176.117 0.042 0.000 1.008 71 I CA -1.116 60.224 61.300 0.067 0.000 1.104 71 I CB 0.922 38.963 38.000 0.068 0.000 1.264 71 I HN 0.345 nan 8.210 nan 0.000 0.438 72 A N 7.863 130.706 122.820 0.038 0.000 2.276 72 A HA 0.817 5.137 4.320 0.000 0.000 0.316 72 A C -0.374 177.233 177.584 0.039 0.000 1.229 72 A CA -0.445 51.611 52.037 0.031 0.000 0.851 72 A CB 0.601 19.610 19.000 0.014 0.000 1.165 72 A HN 0.652 nan 8.150 nan 0.000 0.513 73 I N 2.627 123.235 120.570 0.063 0.000 2.354 73 I HA 0.462 4.632 4.170 0.000 0.000 0.286 73 I C 0.530 176.758 176.117 0.186 0.000 1.007 73 I CA -0.278 61.075 61.300 0.090 0.000 1.167 73 I CB 1.697 39.733 38.000 0.059 0.000 1.320 73 I HN 0.692 nan 8.210 nan 0.000 0.458 74 A N 7.287 130.189 122.820 0.137 0.000 2.301 74 A HA 0.808 5.128 4.320 0.000 0.000 0.312 74 A C -0.961 176.755 177.584 0.220 0.000 1.182 74 A CA -0.172 51.940 52.037 0.125 0.000 0.826 74 A CB 0.543 19.574 19.000 0.052 0.000 1.134 74 A HN 0.748 nan 8.150 nan 0.000 0.501 75 Y N -0.433 119.892 120.300 0.041 0.000 2.689 75 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 75 Y C 0.075 175.989 175.900 0.023 0.000 1.208 75 Y CA -1.112 56.998 58.100 0.017 0.000 1.055 75 Y CB 0.456 38.908 38.460 -0.013 0.000 1.304 75 Y HN 0.507 nan 8.280 nan 0.000 0.455 76 L N 1.363 122.646 121.223 0.099 0.000 2.004 76 L HA 0.147 4.487 4.340 0.000 0.000 0.205 76 L C 0.776 177.618 176.870 -0.047 0.000 1.089 76 L CA 2.681 57.510 54.840 -0.018 0.000 0.756 76 L CB -0.420 41.654 42.059 0.025 0.000 0.900 76 L HN 0.985 nan 8.230 nan 0.000 0.440 77 D N -3.072 117.406 120.400 0.129 0.000 2.682 77 D HA 0.045 4.685 4.640 0.000 0.000 0.291 77 D C -0.346 176.069 176.300 0.192 0.000 1.585 77 D CA -0.157 53.921 54.000 0.130 0.000 0.845 77 D CB -1.022 39.797 40.800 0.032 0.000 1.323 77 D HN 0.284 nan 8.370 nan 0.000 0.438 78 E N 1.601 121.941 120.200 0.235 0.000 1.892 78 E HA 0.146 4.496 4.350 0.000 0.000 0.271 78 E C 0.907 177.481 176.600 -0.043 0.000 1.146 78 E CA -0.134 56.292 56.400 0.044 0.000 1.096 78 E CB 0.713 30.395 29.700 -0.029 0.000 1.155 78 E HN 0.078 nan 8.360 nan 0.000 0.458 79 E N 1.055 121.279 120.200 0.041 0.000 2.077 79 E HA -0.163 4.187 4.350 0.000 0.000 0.193 79 E C 2.033 178.575 176.600 -0.096 0.000 0.989 79 E CA 1.244 57.648 56.400 0.007 0.000 0.800 79 E CB -0.384 29.349 29.700 0.056 0.000 0.746 79 E HN 0.583 nan 8.360 nan 0.000 0.452 80 G N 1.877 110.629 108.800 -0.080 0.000 2.459 80 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 80 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 80 G C 1.247 176.062 174.900 -0.141 0.000 1.183 80 G CA 1.073 46.116 45.100 -0.094 0.000 0.776 80 G HN 0.165 nan 8.290 nan 0.000 0.552 81 D N 0.914 121.218 120.400 -0.160 0.000 2.097 81 D HA -0.032 4.608 4.640 0.000 0.000 0.195 81 D C 2.838 178.973 176.300 -0.274 0.000 0.989 81 D CA 1.311 55.196 54.000 -0.193 0.000 0.827 81 D CB -0.554 40.138 40.800 -0.180 0.000 0.966 81 D HN 0.291 nan 8.370 nan 0.000 0.456 82 A N 0.956 123.531 122.820 -0.410 0.000 1.902 82 A HA -0.202 4.118 4.320 0.000 0.000 0.217 82 A C 2.029 179.417 177.584 -0.327 0.000 1.181 82 A CA 1.400 53.103 52.037 -0.557 0.000 0.623 82 A CB -0.496 17.796 19.000 -1.179 0.000 0.818 82 A HN 0.169 nan 8.150 nan 0.000 0.443 83 N N -0.685 117.868 118.700 -0.245 0.000 2.188 83 N HA -0.149 4.592 4.740 0.000 0.000 0.184 83 N C 1.820 177.200 175.510 -0.217 0.000 1.018 83 N CA 1.403 54.347 53.050 -0.178 0.000 0.858 83 N CB -0.224 38.187 38.487 -0.126 0.000 0.989 83 N HN 0.757 nan 8.380 nan 0.000 0.426 84 E N 0.394 120.448 120.200 -0.244 0.000 2.077 84 E HA -0.120 4.230 4.350 0.000 0.000 0.193 84 E C 1.321 177.656 176.600 -0.442 0.000 0.989 84 E CA 1.226 57.413 56.400 -0.355 0.000 0.800 84 E CB 0.167 29.721 29.700 -0.243 0.000 0.746 84 E HN 0.207 nan 8.360 nan 0.000 0.452 85 T N 0.799 115.205 114.554 -0.246 0.000 2.777 85 T HA -0.150 4.200 4.350 0.000 0.000 0.266 85 T C 1.756 176.389 174.700 -0.112 0.000 1.040 85 T CA 1.351 63.375 62.100 -0.127 0.000 1.141 85 T CB -0.173 68.596 68.868 -0.165 0.000 0.868 85 T HN 0.163 nan 8.240 nan 0.000 0.444 86 K N 0.654 120.968 120.400 -0.145 0.000 2.074 86 K HA -0.196 4.124 4.320 0.000 0.000 0.209 86 K C 2.362 178.901 176.600 -0.102 0.000 1.048 86 K CA 1.226 57.454 56.287 -0.097 0.000 0.926 86 K CB -0.014 32.431 32.500 -0.092 0.000 0.713 86 K HN 0.192 nan 8.250 nan 0.000 0.444 87 Q N -0.363 119.319 119.800 -0.197 0.000 2.084 87 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 87 Q C 2.081 177.994 176.000 -0.146 0.000 0.978 87 Q CA 1.518 57.193 55.803 -0.212 0.000 0.844 87 Q CB -0.455 28.085 28.738 -0.331 0.000 0.898 87 Q HN 0.471 nan 8.270 nan 0.000 0.426 88 Y N 0.141 120.413 120.300 -0.047 0.000 2.181 88 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 88 Y C 2.536 178.437 175.900 0.001 0.000 1.146 88 Y CA 0.513 58.605 58.100 -0.014 0.000 1.164 88 Y CB -0.877 37.554 38.460 -0.049 0.000 0.982 88 Y HN -0.146 nan 8.280 nan 0.000 0.515 89 V N 0.232 120.221 119.914 0.124 0.000 2.261 89 V HA -0.275 3.845 4.120 0.000 0.000 0.246 89 V C 2.036 178.170 176.094 0.067 0.000 1.047 89 V CA 2.164 64.514 62.300 0.083 0.000 1.015 89 V CB -0.570 31.280 31.823 0.045 0.000 0.642 89 V HN 0.402 nan 8.190 nan 0.000 0.446 90 E N -0.255 119.967 120.200 0.037 0.000 2.204 90 E HA -0.254 4.096 4.350 0.000 0.000 0.195 90 E C 2.205 178.829 176.600 0.039 0.000 0.990 90 E CA 0.919 57.336 56.400 0.028 0.000 0.821 90 E CB -0.159 29.544 29.700 0.005 0.000 0.750 90 E HN 0.482 nan 8.360 nan 0.000 0.477 91 K N 0.941 121.373 120.400 0.053 0.000 2.280 91 K HA -0.148 4.172 4.320 0.000 0.000 0.202 91 K C 1.220 177.864 176.600 0.073 0.000 1.047 91 K CA 0.889 57.215 56.287 0.066 0.000 0.942 91 K CB 0.253 32.815 32.500 0.103 0.000 0.739 91 K HN -0.020 nan 8.250 nan 0.000 0.457 92 E N -0.492 119.756 120.200 0.081 0.000 2.476 92 E HA 0.031 4.381 4.350 0.000 0.000 0.191 92 E C 0.579 177.216 176.600 0.062 0.000 1.064 92 E CA 0.592 57.040 56.400 0.080 0.000 0.866 92 E CB 0.564 30.323 29.700 0.099 0.000 0.952 92 E HN 0.492 nan 8.360 nan 0.000 0.492 93 G N 1.202 110.032 108.800 0.050 0.000 2.212 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.255 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.255 93 G C 0.320 175.242 174.900 0.038 0.000 1.062 93 G CA 0.482 45.605 45.100 0.039 0.000 0.815 93 G HN 0.298 nan 8.290 nan 0.000 0.497 94 V N -4.622 115.316 119.914 0.041 0.000 3.141 94 V HA 0.883 5.003 4.120 0.000 0.000 0.312 94 V C 0.205 176.318 176.094 0.031 0.000 1.157 94 V CA -1.806 60.517 62.300 0.038 0.000 1.041 94 V CB 1.715 33.568 31.823 0.051 0.000 1.071 94 V HN 0.261 nan 8.190 nan 0.000 0.441 95 K N 0.312 120.729 120.400 0.027 0.000 2.118 95 K HA 0.668 4.988 4.320 0.000 0.000 0.264 95 K C -0.965 175.650 176.600 0.024 0.000 1.000 95 K CA -0.223 56.077 56.287 0.021 0.000 0.929 95 K CB 1.438 33.948 32.500 0.017 0.000 1.021 95 K HN 0.884 nan 8.250 nan 0.000 0.463 96 C N 2.671 121.982 119.300 0.018 0.000 2.481 96 C HA 0.498 4.958 4.460 0.000 0.000 0.324 96 C C -1.055 173.945 174.990 0.017 0.000 1.170 96 C CA -0.499 58.529 59.018 0.017 0.000 1.361 96 C CB 0.540 28.284 27.740 0.007 0.000 1.977 96 C HN 0.533 nan 8.230 nan 0.000 0.459 97 V N 7.320 127.249 119.914 0.024 0.000 2.448 97 V HA 0.480 4.600 4.120 0.000 0.000 0.295 97 V C -0.192 175.937 176.094 0.059 0.000 1.025 97 V CA -0.408 61.911 62.300 0.031 0.000 0.859 97 V CB 1.657 33.492 31.823 0.021 0.000 0.988 97 V HN 0.771 nan 8.190 nan 0.000 0.431 98 L N 6.010 127.284 121.223 0.085 0.000 2.295 98 L HA 0.575 4.915 4.340 0.000 0.000 0.285 98 L C -0.656 176.308 176.870 0.157 0.000 1.035 98 L CA -0.427 54.527 54.840 0.190 0.000 0.806 98 L CB 1.361 43.554 42.059 0.223 0.000 1.214 98 L HN 0.483 nan 8.230 nan 0.000 0.426 99 L N 5.754 127.065 121.223 0.147 0.000 2.457 99 L HA 0.381 4.721 4.340 0.000 0.000 0.252 99 L C -2.256 174.463 176.870 -0.251 0.000 1.132 99 L CA -1.601 53.230 54.840 -0.015 0.000 0.938 99 L CB 1.139 43.195 42.059 -0.004 0.000 1.246 99 L HN 0.354 nan 8.230 nan 0.000 0.476 100 P HA 0.494 nan 4.420 nan 0.000 0.274 100 P C 0.109 177.216 177.300 -0.321 0.000 1.246 100 P CA 0.175 62.798 63.100 -0.795 0.000 0.795 100 P CB 1.829 33.191 31.700 -0.563 0.000 1.006 101 G N 0.067 108.639 108.800 -0.380 0.000 2.340 101 G HA2 0.038 3.998 3.960 0.000 0.000 0.527 101 G HA3 0.038 3.998 3.960 0.000 0.000 0.527 101 G C -1.865 172.733 174.900 -0.503 0.000 1.381 101 G CA -0.709 44.055 45.100 -0.561 0.000 1.001 101 G HN 0.564 nan 8.290 nan 0.000 0.626 102 D N 0.348 120.404 120.400 -0.574 0.000 2.380 102 D HA 0.385 5.025 4.640 0.000 0.000 0.230 102 D C 1.617 177.892 176.300 -0.042 0.000 1.154 102 D CA -0.462 53.406 54.000 -0.221 0.000 0.859 102 D CB 0.943 41.652 40.800 -0.151 0.000 1.045 102 D HN 0.316 nan 8.370 nan 0.000 0.495 103 L N 2.666 123.957 121.223 0.114 0.000 2.610 103 L HA -0.044 4.296 4.340 0.000 0.000 0.232 103 L C 1.979 178.960 176.870 0.185 0.000 1.149 103 L CA 0.208 55.181 54.840 0.222 0.000 0.872 103 L CB -0.218 41.965 42.059 0.206 0.000 0.992 103 L HN 0.338 nan 8.230 nan 0.000 0.447 104 S N -2.647 113.131 115.700 0.130 0.000 2.562 104 S HA -0.060 4.410 4.470 0.000 0.000 0.221 104 S C 0.498 175.183 174.600 0.141 0.000 0.975 104 S CA -0.263 58.022 58.200 0.141 0.000 0.918 104 S CB -0.301 62.955 63.200 0.094 0.000 0.772 104 S HN 0.375 nan 8.310 nan 0.000 0.531 105 D N 1.409 121.878 120.400 0.114 0.000 2.274 105 D HA 0.232 4.872 4.640 0.000 0.000 0.239 105 D C 0.907 177.244 176.300 0.062 0.000 1.104 105 D CA -0.494 53.551 54.000 0.076 0.000 0.840 105 D CB 1.189 42.023 40.800 0.057 0.000 1.100 105 D HN 0.189 nan 8.370 nan 0.000 0.477 106 E N 2.558 122.719 120.200 -0.065 0.000 2.049 106 E HA -0.367 3.984 4.350 0.000 0.000 0.198 106 E C 1.338 177.871 176.600 -0.112 0.000 1.007 106 E CA 1.316 57.546 56.400 -0.283 0.000 0.809 106 E CB 0.171 29.561 29.700 -0.516 0.000 0.749 106 E HN 0.556 nan 8.360 nan 0.000 0.450 107 Q N -0.100 119.669 119.800 -0.052 0.000 2.096 107 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 107 Q C 1.908 177.928 176.000 0.033 0.000 0.982 107 Q CA 2.322 58.120 55.803 -0.008 0.000 0.850 107 Q CB -0.514 28.227 28.738 0.005 0.000 0.901 107 Q HN 0.482 nan 8.270 nan 0.000 0.422 108 H N -1.286 117.773 119.070 -0.018 0.000 2.387 108 H HA -0.083 4.473 4.556 0.000 0.000 0.299 108 H C 1.824 177.158 175.328 0.010 0.000 1.090 108 H CA 1.873 57.916 56.048 -0.008 0.000 1.332 108 H CB -0.445 29.310 29.762 -0.011 0.000 1.386 108 H HN 0.405 nan 8.280 nan 0.000 0.516 109 C N 0.835 120.142 119.300 0.011 0.000 2.413 109 C HA -0.125 4.335 4.460 0.000 0.000 0.276 109 C C 2.577 177.548 174.990 -0.032 0.000 1.248 109 C CA 1.378 60.402 59.018 0.009 0.000 1.742 109 C CB -0.613 27.216 27.740 0.149 0.000 2.017 109 C HN 0.625 nan 8.230 nan 0.000 0.481 110 K N 0.655 121.045 120.400 -0.017 0.000 2.057 110 K HA -0.127 4.193 4.320 0.000 0.000 0.206 110 K C 1.533 178.104 176.600 -0.047 0.000 1.050 110 K CA 1.541 57.826 56.287 -0.004 0.000 0.935 110 K CB -0.305 32.200 32.500 0.008 0.000 0.715 110 K HN 0.479 nan 8.250 nan 0.000 0.439 111 D N 1.374 121.714 120.400 -0.100 0.000 2.117 111 D HA -0.166 4.474 4.640 0.000 0.000 0.197 111 D C 1.947 178.147 176.300 -0.167 0.000 0.987 111 D CA 1.214 55.144 54.000 -0.117 0.000 0.829 111 D CB -0.352 40.386 40.800 -0.104 0.000 0.961 111 D HN 0.383 nan 8.370 nan 0.000 0.460 112 I N -1.475 118.927 120.570 -0.280 0.000 2.361 112 I HA -0.200 3.970 4.170 0.000 0.000 0.251 112 I C 2.094 178.140 176.117 -0.120 0.000 1.133 112 I CA 0.903 62.072 61.300 -0.218 0.000 1.413 112 I CB -0.423 37.431 38.000 -0.244 0.000 1.073 112 I HN -0.189 nan 8.210 nan 0.000 0.424 113 V N 1.020 120.879 119.914 -0.093 0.000 2.323 113 V HA -0.254 3.866 4.120 0.000 0.000 0.244 113 V C 2.775 178.787 176.094 -0.135 0.000 1.041 113 V CA 2.289 64.538 62.300 -0.085 0.000 1.025 113 V CB -0.824 30.996 31.823 -0.004 0.000 0.656 113 V HN 0.564 nan 8.190 nan 0.000 0.451 114 Q N -0.229 119.527 119.800 -0.073 0.000 2.084 114 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 114 Q C 2.263 178.217 176.000 -0.076 0.000 0.978 114 Q CA 2.116 57.886 55.803 -0.056 0.000 0.844 114 Q CB -0.016 28.721 28.738 -0.001 0.000 0.898 114 Q HN 0.641 nan 8.270 nan 0.000 0.426 115 E N -0.388 119.769 120.200 -0.071 0.000 2.106 115 E HA -0.109 4.241 4.350 0.000 0.000 0.192 115 E C 1.774 178.337 176.600 -0.062 0.000 0.984 115 E CA 1.794 58.161 56.400 -0.056 0.000 0.806 115 E CB -0.222 29.448 29.700 -0.050 0.000 0.750 115 E HN 0.324 nan 8.360 nan 0.000 0.458 116 T N -0.212 114.293 114.554 -0.081 0.000 2.684 116 T HA -0.140 4.210 4.350 0.000 0.000 0.267 116 T C 1.863 176.506 174.700 -0.095 0.000 1.036 116 T CA 1.564 63.618 62.100 -0.077 0.000 1.148 116 T CB -0.375 68.444 68.868 -0.081 0.000 0.863 116 T HN 0.014 nan 8.240 nan 0.000 0.436 117 V N 1.459 121.275 119.914 -0.162 0.000 2.358 117 V HA -0.159 3.961 4.120 0.000 0.000 0.246 117 V C 2.583 178.630 176.094 -0.079 0.000 1.047 117 V CA 1.888 64.088 62.300 -0.167 0.000 1.035 117 V CB -0.639 30.985 31.823 -0.333 0.000 0.658 117 V HN 0.374 nan 8.190 nan 0.000 0.452 118 R N -0.017 120.446 120.500 -0.063 0.000 2.083 118 R HA -0.212 4.128 4.340 0.000 0.000 0.237 118 R C 2.299 178.587 176.300 -0.021 0.000 1.137 118 R CA 2.040 58.123 56.100 -0.029 0.000 0.951 118 R CB -0.193 30.094 30.300 -0.021 0.000 0.851 118 R HN 0.599 nan 8.270 nan 0.000 0.434 119 Q N -0.326 119.460 119.800 -0.024 0.000 2.163 119 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 119 Q C 2.143 178.136 176.000 -0.012 0.000 0.954 119 Q CA 0.983 56.778 55.803 -0.014 0.000 0.851 119 Q CB 0.259 28.991 28.738 -0.010 0.000 0.928 119 Q HN 0.393 nan 8.270 nan 0.000 0.459 120 L N -1.355 119.857 121.223 -0.019 0.000 2.416 120 L HA 0.165 4.505 4.340 0.000 0.000 0.216 120 L C 1.385 178.248 176.870 -0.012 0.000 1.098 120 L CA 0.764 55.597 54.840 -0.012 0.000 0.840 120 L CB 0.246 42.298 42.059 -0.012 0.000 0.981 120 L HN 0.482 nan 8.230 nan 0.000 0.462 121 G N -0.090 108.699 108.800 -0.019 0.000 2.284 121 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 121 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 121 G C 0.273 175.167 174.900 -0.010 0.000 1.009 121 G CA 0.131 45.225 45.100 -0.010 0.000 0.625 121 G HN 0.486 nan 8.290 nan 0.000 0.501 122 S N -1.392 114.295 115.700 -0.023 0.000 2.636 122 S HA 0.752 5.222 4.470 0.000 0.000 0.266 122 S C -1.744 172.832 174.600 -0.038 0.000 1.147 122 S CA -0.268 57.922 58.200 -0.018 0.000 0.815 122 S CB 2.245 65.451 63.200 0.010 0.000 1.119 122 S HN 1.638 nan 8.310 nan 0.000 0.470 123 L N 1.072 122.282 121.223 -0.022 0.000 2.409 123 L HA 0.700 5.040 4.340 0.000 0.000 0.272 123 L C -0.445 176.436 176.870 0.017 0.000 0.980 123 L CA -0.207 54.624 54.840 -0.016 0.000 0.826 123 L CB 1.559 43.592 42.059 -0.043 0.000 1.268 123 L HN 0.901 nan 8.230 nan 0.000 0.407 124 N N 3.892 122.599 118.700 0.011 0.000 2.503 124 N HA 0.415 5.155 4.740 0.000 0.000 0.210 124 N C -0.790 174.725 175.510 0.008 0.000 1.077 124 N CA 0.059 53.114 53.050 0.007 0.000 0.855 124 N CB 0.684 39.166 38.487 -0.008 0.000 1.323 124 N HN 0.400 nan 8.380 nan 0.000 0.452 125 I N 1.438 122.020 120.570 0.020 0.000 2.478 125 I HA 0.300 4.470 4.170 0.000 0.000 0.287 125 I C -1.650 174.510 176.117 0.072 0.000 1.042 125 I CA -0.877 60.448 61.300 0.042 0.000 1.067 125 I CB 2.478 40.499 38.000 0.035 0.000 1.233 125 I HN -0.074 nan 8.210 nan 0.000 0.431 126 L N 8.376 129.637 121.223 0.064 0.000 2.296 126 L HA 0.638 4.978 4.340 0.000 0.000 0.286 126 L C -0.931 175.977 176.870 0.064 0.000 1.023 126 L CA -0.394 54.477 54.840 0.052 0.000 0.812 126 L CB 1.665 43.742 42.059 0.029 0.000 1.223 126 L HN 0.333 nan 8.230 nan 0.000 0.421 127 V N 5.452 125.399 119.914 0.055 0.000 2.326 127 V HA 0.443 4.564 4.120 0.000 0.000 0.281 127 V C -0.264 175.788 176.094 -0.070 0.000 1.015 127 V CA -0.785 61.543 62.300 0.046 0.000 0.823 127 V CB 1.131 33.001 31.823 0.080 0.000 1.009 127 V HN 0.713 nan 8.190 nan 0.000 0.436 128 N N 4.653 123.234 118.700 -0.197 0.000 2.406 128 N HA 0.206 4.946 4.740 0.000 0.000 0.251 128 N C 0.546 175.795 175.510 -0.435 0.000 1.069 128 N CA 0.087 52.807 53.050 -0.551 0.000 0.947 128 N CB 1.135 38.926 38.487 -1.161 0.000 1.111 128 N HN 0.780 nan 8.380 nan 0.000 0.497 129 N N 1.730 120.329 118.700 -0.169 0.000 2.011 129 N HA -0.051 4.689 4.740 0.000 0.000 0.228 129 N C -0.182 175.419 175.510 0.152 0.000 1.378 129 N CA -0.040 53.045 53.050 0.057 0.000 0.852 129 N CB 0.924 39.409 38.487 -0.003 0.000 1.111 129 N HN 0.223 nan 8.380 nan 0.000 0.497 130 V N 0.793 120.811 119.914 0.174 0.000 2.872 130 V HA 0.719 4.839 4.120 0.000 0.000 0.307 130 V C 0.311 176.525 176.094 0.200 0.000 1.072 130 V CA -0.212 62.192 62.300 0.173 0.000 1.148 130 V CB 0.763 32.681 31.823 0.159 0.000 0.954 130 V HN 0.254 nan 8.190 nan 0.000 0.490 131 A N 3.555 126.441 122.820 0.110 0.000 2.608 131 A HA 0.764 5.084 4.320 0.000 0.000 0.292 131 A C -0.939 176.657 177.584 0.019 0.000 1.066 131 A CA -0.897 51.189 52.037 0.082 0.000 0.676 131 A CB 1.776 20.867 19.000 0.152 0.000 1.277 131 A HN 0.899 nan 8.150 nan 0.000 0.413 132 Q N -0.067 119.733 119.800 0.000 0.000 2.421 132 Q HA 0.600 4.940 4.340 0.000 0.000 0.280 132 Q C -1.293 174.574 176.000 -0.222 0.000 1.085 132 Q CA -0.752 54.959 55.803 -0.154 0.000 0.807 132 Q CB 2.789 31.481 28.738 -0.076 0.000 1.405 132 Q HN 0.799 nan 8.270 nan 0.000 0.419 133 Q N 0.589 120.027 119.800 -0.604 0.000 2.315 133 Q HA 0.523 4.863 4.340 0.000 0.000 0.273 133 Q C -1.683 173.791 176.000 -0.877 0.000 1.053 133 Q CA -0.826 54.616 55.803 -0.602 0.000 0.817 133 Q CB 1.561 29.771 28.738 -0.878 0.000 1.326 133 Q HN 0.613 nan 8.270 nan 0.000 0.423 134 Y N 1.405 121.627 120.300 -0.129 0.000 2.646 134 Y HA 0.387 4.937 4.550 0.000 0.000 0.334 134 Y C -2.448 173.426 175.900 -0.044 0.000 1.004 134 Y CA -2.299 55.748 58.100 -0.088 0.000 1.301 134 Y CB 1.569 40.011 38.460 -0.029 0.000 1.093 134 Y HN 0.550 nan 8.280 nan 0.000 0.530 135 P HA 0.120 nan 4.420 nan 0.000 0.268 135 P C -0.540 176.823 177.300 0.105 0.000 1.205 135 P CA 0.049 63.205 63.100 0.094 0.000 0.771 135 P CB 0.832 32.636 31.700 0.172 0.000 0.858 136 Q N 1.184 121.041 119.800 0.095 0.000 2.416 136 Q HA 0.123 4.463 4.340 0.000 0.000 0.281 136 Q C 0.837 176.835 176.000 -0.003 0.000 1.067 136 Q CA -0.566 55.266 55.803 0.049 0.000 0.809 136 Q CB 1.938 30.753 28.738 0.128 0.000 1.418 136 Q HN 0.525 nan 8.270 nan 0.000 0.411 137 Q N -0.335 119.371 119.800 -0.156 0.000 2.364 137 Q HA 0.183 4.524 4.340 0.000 0.000 0.207 137 Q C 0.237 176.228 176.000 -0.014 0.000 0.970 137 Q CA 1.226 56.941 55.803 -0.147 0.000 0.888 137 Q CB 0.338 28.891 28.738 -0.307 0.000 0.951 137 Q HN 0.616 nan 8.270 nan 0.000 0.469 138 G N -0.487 108.375 108.800 0.102 0.000 2.506 138 G HA2 0.264 4.224 3.960 0.000 0.000 0.292 138 G HA3 0.264 4.224 3.960 0.000 0.000 0.292 138 G C -0.645 174.393 174.900 0.231 0.000 1.425 138 G CA -0.442 44.767 45.100 0.182 0.000 0.788 138 G HN 0.047 nan 8.290 nan 0.000 0.490 139 L N 0.158 121.476 121.223 0.159 0.000 2.079 139 L HA 0.083 4.423 4.340 0.000 0.000 0.210 139 L C 2.396 179.324 176.870 0.097 0.000 1.081 139 L CA 2.440 57.351 54.840 0.118 0.000 0.752 139 L CB -0.534 41.573 42.059 0.080 0.000 0.896 139 L HN 0.755 nan 8.230 nan 0.000 0.433 140 E N -1.808 118.440 120.200 0.080 0.000 2.333 140 E HA -0.215 4.135 4.350 0.000 0.000 0.198 140 E C 1.124 177.604 176.600 -0.201 0.000 1.007 140 E CA 0.941 57.299 56.400 -0.071 0.000 0.845 140 E CB -0.108 29.509 29.700 -0.139 0.000 0.766 140 E HN 0.605 nan 8.360 nan 0.000 0.507 141 Y N -0.223 120.092 120.300 0.025 0.000 2.468 141 Y HA 0.214 4.764 4.550 0.000 0.000 0.268 141 Y C 0.533 176.449 175.900 0.027 0.000 1.177 141 Y CA -0.050 58.065 58.100 0.025 0.000 1.265 141 Y CB 0.469 38.947 38.460 0.031 0.000 1.103 141 Y HN -0.107 nan 8.280 nan 0.000 0.522 142 I N 1.560 122.209 120.570 0.132 0.000 2.306 142 I HA 0.155 4.325 4.170 0.000 0.000 0.288 142 I C 0.416 176.558 176.117 0.041 0.000 1.036 142 I CA -0.674 60.682 61.300 0.094 0.000 1.221 142 I CB 0.764 38.826 38.000 0.104 0.000 1.385 142 I HN 0.058 nan 8.210 nan 0.000 0.472 143 T N 2.269 116.836 114.554 0.022 0.000 2.868 143 T HA 0.368 4.718 4.350 0.000 0.000 0.292 143 T C 1.315 176.013 174.700 -0.004 0.000 1.028 143 T CA -0.218 61.880 62.100 -0.004 0.000 1.059 143 T CB 1.852 70.709 68.868 -0.018 0.000 0.991 143 T HN 0.603 nan 8.240 nan 0.000 0.531 144 A N 0.405 123.217 122.820 -0.013 0.000 1.940 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.298 179.872 177.584 -0.016 0.000 1.176 144 A CA 1.957 53.984 52.037 -0.016 0.000 0.631 144 A CB -1.149 17.838 19.000 -0.022 0.000 0.814 144 A HN 1.056 nan 8.150 nan 0.000 0.446 145 E N -0.553 119.633 120.200 -0.024 0.000 2.058 145 E HA -0.303 4.047 4.350 0.000 0.000 0.194 145 E C 2.234 178.808 176.600 -0.043 0.000 0.997 145 E CA 1.542 57.922 56.400 -0.033 0.000 0.801 145 E CB -0.216 29.457 29.700 -0.045 0.000 0.746 145 E HN 0.773 nan 8.360 nan 0.000 0.450 146 Q N 0.154 119.921 119.800 -0.055 0.000 2.084 146 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 146 Q C 2.390 178.407 176.000 0.028 0.000 0.978 146 Q CA 1.395 57.156 55.803 -0.071 0.000 0.844 146 Q CB -0.133 28.565 28.738 -0.066 0.000 0.898 146 Q HN 0.348 nan 8.270 nan 0.000 0.426 147 L N 1.177 122.434 121.223 0.057 0.000 2.012 147 L HA -0.197 4.143 4.340 0.000 0.000 0.210 147 L C 1.847 178.807 176.870 0.149 0.000 1.073 147 L CA 2.060 56.976 54.840 0.127 0.000 0.748 147 L CB -0.403 41.687 42.059 0.052 0.000 0.891 147 L HN 0.241 nan 8.230 nan 0.000 0.431 148 E N -0.639 119.588 120.200 0.045 0.000 2.072 148 E HA -0.260 4.090 4.350 0.000 0.000 0.191 148 E C 2.155 178.774 176.600 0.032 0.000 0.985 148 E CA 1.220 57.635 56.400 0.024 0.000 0.801 148 E CB -0.187 29.522 29.700 0.015 0.000 0.750 148 E HN 0.470 nan 8.360 nan 0.000 0.452 149 K N 0.660 121.077 120.400 0.027 0.000 2.063 149 K HA -0.154 4.166 4.320 0.000 0.000 0.208 149 K C 2.080 178.708 176.600 0.046 0.000 1.048 149 K CA 1.764 58.065 56.287 0.024 0.000 0.928 149 K CB -0.044 32.448 32.500 -0.013 0.000 0.713 149 K HN 0.004 nan 8.250 nan 0.000 0.442 150 T N 0.534 115.140 114.554 0.086 0.000 2.746 150 T HA -0.111 4.239 4.350 0.000 0.000 0.267 150 T C 1.513 176.133 174.700 -0.133 0.000 1.039 150 T CA 1.501 63.638 62.100 0.062 0.000 1.142 150 T CB -0.312 68.629 68.868 0.122 0.000 0.866 150 T HN 0.155 nan 8.240 nan 0.000 0.444 151 F N 1.112 120.906 119.950 -0.259 0.000 2.146 151 F HA 0.090 4.617 4.527 0.000 0.000 0.298 151 F C 2.620 177.938 175.800 -0.803 0.000 1.096 151 F CA 0.833 58.503 58.000 -0.550 0.000 1.275 151 F CB -0.302 38.286 39.000 -0.687 0.000 1.008 151 F HN -0.049 nan 8.300 nan 0.000 0.480 152 R N -0.030 120.219 120.500 -0.419 0.000 2.081 152 R HA -0.185 4.155 4.340 0.000 0.000 0.235 152 R C 2.141 178.422 176.300 -0.033 0.000 1.131 152 R CA 1.685 57.652 56.100 -0.222 0.000 0.960 152 R CB -0.504 29.824 30.300 0.046 0.000 0.856 152 R HN 0.289 nan 8.270 nan 0.000 0.436 153 I N 0.876 121.425 120.570 -0.034 0.000 2.400 153 I HA -0.082 4.088 4.170 0.000 0.000 0.248 153 I C 1.072 177.178 176.117 -0.018 0.000 1.109 153 I CA 1.316 62.634 61.300 0.031 0.000 1.425 153 I CB -0.135 37.898 38.000 0.054 0.000 1.094 153 I HN 0.109 nan 8.210 nan 0.000 0.425 154 N N -0.029 118.572 118.700 -0.167 0.000 2.300 154 N HA -0.042 4.698 4.740 0.000 0.000 0.179 154 N C 1.578 176.741 175.510 -0.578 0.000 1.016 154 N CA 1.449 54.306 53.050 -0.320 0.000 0.876 154 N CB 0.166 38.417 38.487 -0.394 0.000 0.979 154 N HN 0.442 nan 8.380 nan 0.000 0.432 155 I N -1.667 118.649 120.570 -0.422 0.000 4.398 155 I HA 0.177 4.347 4.170 0.000 0.000 0.310 155 I C 0.750 176.934 176.117 0.111 0.000 1.232 155 I CA 0.281 61.394 61.300 -0.312 0.000 1.312 155 I CB -0.009 37.855 38.000 -0.228 0.000 1.347 155 I HN -0.245 nan 8.210 nan 0.000 0.454 156 F N 1.484 121.420 119.950 -0.024 0.000 2.216 156 F HA -0.101 4.426 4.527 0.000 0.000 0.300 156 F C 2.942 178.737 175.800 -0.009 0.000 1.085 156 F CA 1.181 59.138 58.000 -0.071 0.000 1.326 156 F CB -1.899 37.088 39.000 -0.022 0.000 1.027 156 F HN 0.304 nan 8.300 nan 0.000 0.497 157 S N -0.448 115.444 115.700 0.320 0.000 2.382 157 S HA -0.235 4.235 4.470 0.000 0.000 0.228 157 S C 2.011 176.807 174.600 0.327 0.000 1.027 157 S CA 1.001 59.406 58.200 0.342 0.000 0.991 157 S CB -1.134 62.247 63.200 0.302 0.000 0.823 157 S HN 0.281 nan 8.310 nan 0.000 0.469 158 Y N 1.054 121.368 120.300 0.022 0.000 2.181 158 Y HA 0.092 4.642 4.550 0.000 0.000 0.288 158 Y C 2.101 177.887 175.900 -0.189 0.000 1.146 158 Y CA 0.187 58.232 58.100 -0.092 0.000 1.164 158 Y CB -1.168 37.137 38.460 -0.259 0.000 0.982 158 Y HN 0.272 nan 8.280 nan 0.000 0.515 159 F N -0.565 119.255 119.950 -0.215 0.000 2.075 159 F HA -0.271 4.256 4.527 0.000 0.000 0.297 159 F C 2.637 178.413 175.800 -0.041 0.000 1.113 159 F CA 1.852 59.725 58.000 -0.212 0.000 1.218 159 F CB -0.533 38.249 39.000 -0.363 0.000 0.984 159 F HN 0.162 nan 8.300 nan 0.000 0.472 160 H N -0.869 118.366 119.070 0.276 0.000 2.357 160 H HA -0.081 4.475 4.556 0.000 0.000 0.301 160 H C 2.504 177.913 175.328 0.135 0.000 1.082 160 H CA 1.645 57.802 56.048 0.182 0.000 1.342 160 H CB -0.867 28.986 29.762 0.152 0.000 1.389 160 H HN 0.139 nan 8.280 nan 0.000 0.511 161 V N 0.786 120.844 119.914 0.239 0.000 2.307 161 V HA -0.204 3.916 4.120 0.000 0.000 0.245 161 V C 2.438 178.606 176.094 0.124 0.000 1.045 161 V CA 2.121 64.505 62.300 0.140 0.000 1.024 161 V CB -0.749 31.126 31.823 0.086 0.000 0.651 161 V HN 0.446 nan 8.190 nan 0.000 0.449 162 T N -0.318 114.318 114.554 0.137 0.000 2.746 162 T HA -0.236 4.114 4.350 0.000 0.000 0.267 162 T C 1.938 176.718 174.700 0.133 0.000 1.039 162 T CA 1.808 63.989 62.100 0.135 0.000 1.142 162 T CB -0.208 68.787 68.868 0.212 0.000 0.866 162 T HN 0.454 nan 8.240 nan 0.000 0.444 163 K N 1.229 121.728 120.400 0.164 0.000 2.032 163 K HA -0.094 4.226 4.320 0.000 0.000 0.209 163 K C 2.486 179.161 176.600 0.125 0.000 1.048 163 K CA 1.423 57.802 56.287 0.153 0.000 0.927 163 K CB -0.363 32.258 32.500 0.202 0.000 0.712 163 K HN 0.283 nan 8.250 nan 0.000 0.441 164 A N 0.751 123.654 122.820 0.137 0.000 1.972 164 A HA -0.051 4.269 4.320 0.000 0.000 0.219 164 A C 2.239 179.921 177.584 0.163 0.000 1.169 164 A CA 1.707 53.820 52.037 0.127 0.000 0.635 164 A CB -0.618 18.453 19.000 0.117 0.000 0.810 164 A HN 0.506 nan 8.150 nan 0.000 0.446 165 A N -0.311 122.599 122.820 0.150 0.000 2.014 165 A HA 0.090 4.410 4.320 0.000 0.000 0.218 165 A C 2.042 179.714 177.584 0.146 0.000 1.163 165 A CA 1.045 53.187 52.037 0.176 0.000 0.652 165 A CB -0.500 18.562 19.000 0.104 0.000 0.808 165 A HN 0.471 nan 8.150 nan 0.000 0.449 166 L N 0.577 121.849 121.223 0.082 0.000 2.043 166 L HA -0.229 4.111 4.340 0.000 0.000 0.212 166 L C 2.885 179.747 176.870 -0.013 0.000 1.075 166 L CA 1.766 56.627 54.840 0.034 0.000 0.752 166 L CB -0.624 41.452 42.059 0.027 0.000 0.891 166 L HN 0.612 nan 8.230 nan 0.000 0.432 167 S N -2.016 113.633 115.700 -0.084 0.000 2.507 167 S HA -0.151 4.319 4.470 0.000 0.000 0.235 167 S C 1.557 175.971 174.600 -0.311 0.000 0.988 167 S CA 0.696 58.764 58.200 -0.220 0.000 0.944 167 S CB -0.466 62.542 63.200 -0.320 0.000 0.762 167 S HN 0.511 nan 8.310 nan 0.000 0.526 168 H N 0.210 119.286 119.070 0.009 0.000 2.750 168 H HA 0.426 4.982 4.556 0.000 0.000 0.263 168 H C 0.363 175.693 175.328 0.003 0.000 0.964 168 H CA -0.146 55.906 56.048 0.006 0.000 1.205 168 H CB 0.283 30.050 29.762 0.007 0.000 1.454 168 H HN 0.368 nan 8.280 nan 0.000 0.503 169 L N 1.682 122.962 121.223 0.094 0.000 2.350 169 L HA 0.314 4.654 4.340 0.000 0.000 0.275 169 L C 0.182 177.065 176.870 0.023 0.000 1.099 169 L CA -0.010 54.861 54.840 0.052 0.000 0.808 169 L CB 1.218 43.300 42.059 0.038 0.000 1.149 169 L HN -0.062 nan 8.230 nan 0.000 0.442 170 K N 0.950 121.360 120.400 0.016 0.000 2.399 170 K HA 0.368 4.688 4.320 0.000 0.000 0.260 170 K C -1.127 175.473 176.600 -0.001 0.000 1.049 170 K CA -1.023 55.268 56.287 0.006 0.000 0.890 170 K CB 1.498 34.003 32.500 0.009 0.000 1.430 170 K HN 0.437 nan 8.250 nan 0.000 0.459 171 Q N 0.085 119.883 119.800 -0.003 0.000 2.283 171 Q HA 0.078 4.418 4.340 0.000 0.000 0.301 171 Q C 0.722 176.717 176.000 -0.008 0.000 1.063 171 Q CA 1.582 57.381 55.803 -0.006 0.000 0.952 171 Q CB 0.201 28.936 28.738 -0.005 0.000 1.166 171 Q HN 0.906 nan 8.270 nan 0.000 0.381 172 G N 2.454 111.247 108.800 -0.013 0.000 2.213 172 G HA2 -0.199 3.761 3.960 0.000 0.000 0.236 172 G HA3 -0.199 3.761 3.960 0.000 0.000 0.236 172 G C -0.200 174.687 174.900 -0.022 0.000 0.991 172 G CA -0.011 45.079 45.100 -0.017 0.000 0.629 172 G HN 0.619 nan 8.290 nan 0.000 0.517 173 D N -0.113 120.278 120.400 -0.016 0.000 2.354 173 D HA 0.613 5.254 4.640 0.000 0.000 0.247 173 D C 0.392 176.680 176.300 -0.021 0.000 1.138 173 D CA 0.156 54.148 54.000 -0.014 0.000 0.958 173 D CB 1.855 42.656 40.800 0.001 0.000 1.144 173 D HN 0.330 nan 8.370 nan 0.000 0.458 174 V N 1.006 120.910 119.914 -0.016 0.000 2.808 174 V HA 0.434 4.554 4.120 0.000 0.000 0.308 174 V C -0.236 175.860 176.094 0.003 0.000 1.099 174 V CA -0.747 61.542 62.300 -0.018 0.000 0.920 174 V CB 2.019 33.825 31.823 -0.029 0.000 1.014 174 V HN 0.339 nan 8.190 nan 0.000 0.425 175 I N 4.644 125.210 120.570 -0.006 0.000 2.474 175 I HA 0.596 4.766 4.170 0.000 0.000 0.294 175 I C -0.905 175.222 176.117 0.016 0.000 1.005 175 I CA -0.467 60.837 61.300 0.007 0.000 1.113 175 I CB 2.020 40.006 38.000 -0.022 0.000 1.289 175 I HN 0.420 nan 8.210 nan 0.000 0.436 176 I N 5.612 126.214 120.570 0.054 0.000 2.533 176 I HA 0.372 4.542 4.170 0.000 0.000 0.290 176 I C -0.923 175.237 176.117 0.072 0.000 1.056 176 I CA -0.692 60.649 61.300 0.069 0.000 1.057 176 I CB 1.847 39.934 38.000 0.145 0.000 1.240 176 I HN 0.480 nan 8.210 nan 0.000 0.423 177 N N 3.731 122.480 118.700 0.081 0.000 2.372 177 N HA 0.348 5.088 4.740 0.000 0.000 0.285 177 N C -0.831 174.797 175.510 0.197 0.000 1.008 177 N CA -0.519 52.620 53.050 0.148 0.000 0.880 177 N CB 2.236 40.897 38.487 0.289 0.000 1.239 177 N HN 0.439 nan 8.380 nan 0.000 0.484 178 T N 1.440 116.159 114.554 0.274 0.000 2.737 178 T HA 0.462 4.812 4.350 0.000 0.000 0.296 178 T C 0.748 175.600 174.700 0.255 0.000 0.922 178 T CA -0.336 61.927 62.100 0.271 0.000 1.079 178 T CB 0.827 69.880 68.868 0.308 0.000 0.892 178 T HN 0.565 nan 8.240 nan 0.000 0.514 179 A N 3.330 126.245 122.820 0.158 0.000 3.774 179 A HA 0.928 5.248 4.320 0.000 0.000 0.171 179 A C 0.499 178.148 177.584 0.108 0.000 1.655 179 A CA -0.451 51.652 52.037 0.109 0.000 1.543 179 A CB 0.434 19.513 19.000 0.131 0.000 1.659 179 A HN 0.761 nan 8.150 nan 0.000 0.636 180 S N -2.633 113.151 115.700 0.141 0.000 2.586 180 S HA 0.284 4.754 4.470 0.000 0.000 0.277 180 S C 0.429 175.184 174.600 0.260 0.000 1.131 180 S CA 0.019 58.329 58.200 0.182 0.000 0.848 180 S CB 0.501 63.815 63.200 0.191 0.000 1.091 180 S HN 1.044 nan 8.310 nan 0.000 0.453 181 I N 3.411 124.122 120.570 0.234 0.000 2.315 181 I HA -0.133 4.037 4.170 0.000 0.000 0.251 181 I C 2.046 178.336 176.117 0.288 0.000 1.125 181 I CA 2.428 63.882 61.300 0.255 0.000 1.392 181 I CB -0.113 37.982 38.000 0.158 0.000 1.065 181 I HN 0.694 nan 8.210 nan 0.000 0.424 182 V N -0.709 119.348 119.914 0.239 0.000 2.720 182 V HA -0.132 3.988 4.120 0.000 0.000 0.256 182 V C 2.463 178.638 176.094 0.135 0.000 1.082 182 V CA 1.472 63.889 62.300 0.195 0.000 1.101 182 V CB -1.500 30.467 31.823 0.240 0.000 0.693 182 V HN 0.400 nan 8.190 nan 0.000 0.479 183 A N -0.846 122.049 122.820 0.126 0.000 2.015 183 A HA -0.008 4.312 4.320 0.000 0.000 0.219 183 A C 1.933 179.436 177.584 -0.135 0.000 1.163 183 A CA 1.713 53.727 52.037 -0.038 0.000 0.646 183 A CB -0.628 18.305 19.000 -0.111 0.000 0.806 183 A HN 0.688 nan 8.150 nan 0.000 0.448 184 Y N -1.098 119.242 120.300 0.067 0.000 2.441 184 Y HA 0.100 4.650 4.550 0.000 0.000 0.288 184 Y C 2.319 178.237 175.900 0.031 0.000 1.118 184 Y CA 0.904 59.036 58.100 0.053 0.000 1.215 184 Y CB 0.395 38.892 38.460 0.061 0.000 1.118 184 Y HN 0.194 nan 8.280 nan 0.000 0.547 185 E N -0.171 120.144 120.200 0.191 0.000 2.431 185 E HA 0.218 4.569 4.350 0.000 0.000 0.200 185 E C 0.901 177.551 176.600 0.083 0.000 0.995 185 E CA 0.738 57.206 56.400 0.113 0.000 0.915 185 E CB 0.472 30.232 29.700 0.101 0.000 0.930 185 E HN 0.387 nan 8.360 nan 0.000 0.496 186 G N 2.348 111.200 108.800 0.088 0.000 2.755 186 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 186 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 186 G C -0.474 174.482 174.900 0.093 0.000 1.427 186 G CA -0.161 44.985 45.100 0.077 0.000 0.873 186 G HN 0.176 nan 8.290 nan 0.000 0.580 187 N N 0.471 119.233 118.700 0.103 0.000 2.571 187 N HA 0.207 4.947 4.740 0.000 0.000 0.286 187 N C 1.233 176.804 175.510 0.101 0.000 1.138 187 N CA 0.180 53.295 53.050 0.109 0.000 0.859 187 N CB 1.353 39.934 38.487 0.156 0.000 1.414 187 N HN 0.871 nan 8.380 nan 0.000 0.529 188 E N 0.683 120.927 120.200 0.074 0.000 2.331 188 E HA -0.155 4.195 4.350 0.000 0.000 0.199 188 E C 0.590 177.235 176.600 0.076 0.000 1.008 188 E CA 1.603 58.043 56.400 0.067 0.000 0.843 188 E CB -0.099 29.628 29.700 0.046 0.000 0.761 188 E HN 0.574 nan 8.360 nan 0.000 0.507 189 T N -1.607 113.000 114.554 0.088 0.000 3.069 189 T HA 0.272 4.622 4.350 0.000 0.000 0.252 189 T C 0.844 175.625 174.700 0.135 0.000 1.053 189 T CA -0.342 61.818 62.100 0.099 0.000 0.964 189 T CB 0.121 69.047 68.868 0.096 0.000 1.005 189 T HN 0.108 nan 8.240 nan 0.000 0.532 190 L N 1.173 122.487 121.223 0.151 0.000 2.861 190 L HA 0.507 4.847 4.340 0.000 0.000 0.290 190 L C 0.908 177.896 176.870 0.196 0.000 1.346 190 L CA -0.281 54.670 54.840 0.185 0.000 0.779 190 L CB 0.343 42.529 42.059 0.212 0.000 1.143 190 L HN 0.117 nan 8.230 nan 0.000 0.548 191 I N 0.272 120.935 120.570 0.154 0.000 2.179 191 I HA -0.252 3.918 4.170 0.000 0.000 0.242 191 I C 2.236 178.437 176.117 0.140 0.000 1.088 191 I CA 1.640 63.019 61.300 0.132 0.000 1.357 191 I CB -0.052 38.018 38.000 0.116 0.000 1.051 191 I HN 0.565 nan 8.210 nan 0.000 0.409 192 D N 0.491 120.990 120.400 0.165 0.000 2.097 192 D HA -0.293 4.347 4.640 0.000 0.000 0.197 192 D C 2.188 178.521 176.300 0.056 0.000 0.984 192 D CA 1.372 55.480 54.000 0.180 0.000 0.826 192 D CB -1.072 39.865 40.800 0.227 0.000 0.973 192 D HN 0.447 nan 8.370 nan 0.000 0.460 193 Y N 2.328 122.608 120.300 -0.032 0.000 2.114 193 Y HA -0.291 4.260 4.550 0.000 0.000 0.282 193 Y C 2.679 178.513 175.900 -0.110 0.000 1.165 193 Y CA 2.972 61.010 58.100 -0.104 0.000 1.148 193 Y CB -0.574 37.856 38.460 -0.051 0.000 0.972 193 Y HN 0.123 nan 8.280 nan 0.000 0.504 194 S N 0.329 116.031 115.700 0.003 0.000 2.382 194 S HA -0.228 4.242 4.470 0.000 0.000 0.228 194 S C 2.237 176.751 174.600 -0.142 0.000 1.027 194 S CA 1.170 59.328 58.200 -0.070 0.000 0.991 194 S CB -1.201 62.041 63.200 0.069 0.000 0.823 194 S HN 0.563 nan 8.310 nan 0.000 0.469 195 A N 2.149 124.919 122.820 -0.083 0.000 1.933 195 A HA -0.049 4.271 4.320 0.000 0.000 0.218 195 A C 2.597 180.048 177.584 -0.222 0.000 1.175 195 A CA 2.283 54.299 52.037 -0.035 0.000 0.628 195 A CB -1.763 17.344 19.000 0.178 0.000 0.814 195 A HN 0.845 nan 8.150 nan 0.000 0.444 196 T N -2.480 111.730 114.554 -0.574 0.000 2.821 196 T HA -0.103 4.247 4.350 0.000 0.000 0.267 196 T C 1.800 176.203 174.700 -0.494 0.000 1.046 196 T CA 1.386 63.024 62.100 -0.771 0.000 1.139 196 T CB -0.177 68.109 68.868 -0.969 0.000 0.871 196 T HN 0.289 nan 8.240 nan 0.000 0.454 197 K N 1.362 121.475 120.400 -0.478 0.000 2.103 197 K HA 0.138 4.458 4.320 0.000 0.000 0.204 197 K C 2.673 179.166 176.600 -0.179 0.000 1.052 197 K CA 1.327 57.410 56.287 -0.340 0.000 0.945 197 K CB -1.214 31.057 32.500 -0.381 0.000 0.722 197 K HN 0.542 nan 8.250 nan 0.000 0.443 198 G N 1.303 110.008 108.800 -0.157 0.000 2.422 198 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 198 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 198 G C 1.715 176.588 174.900 -0.044 0.000 1.146 198 G CA 1.151 46.188 45.100 -0.105 0.000 0.769 198 G HN 0.364 nan 8.290 nan 0.000 0.547 199 A N 0.712 123.512 122.820 -0.033 0.000 1.933 199 A HA 0.027 4.347 4.320 0.000 0.000 0.218 199 A C 2.384 180.018 177.584 0.084 0.000 1.175 199 A CA 1.290 53.362 52.037 0.057 0.000 0.628 199 A CB -0.343 18.706 19.000 0.082 0.000 0.814 199 A HN 0.386 nan 8.150 nan 0.000 0.444 200 I N -0.603 119.959 120.570 -0.014 0.000 2.226 200 I HA -0.211 3.959 4.170 0.000 0.000 0.245 200 I C 2.344 178.558 176.117 0.162 0.000 1.100 200 I CA 1.027 62.370 61.300 0.070 0.000 1.374 200 I CB -0.268 37.708 38.000 -0.041 0.000 1.057 200 I HN 0.156 nan 8.210 nan 0.000 0.413 201 V N 0.979 120.939 119.914 0.077 0.000 2.287 201 V HA -0.326 3.795 4.120 0.000 0.000 0.248 201 V C 2.676 178.817 176.094 0.078 0.000 1.053 201 V CA 2.145 64.488 62.300 0.072 0.000 1.027 201 V CB -1.022 30.787 31.823 -0.023 0.000 0.646 201 V HN 0.514 nan 8.190 nan 0.000 0.447 202 A N -0.700 122.170 122.820 0.083 0.000 1.930 202 A HA -0.201 4.119 4.320 0.000 0.000 0.217 202 A C 2.095 179.764 177.584 0.141 0.000 1.175 202 A CA 1.753 53.847 52.037 0.096 0.000 0.627 202 A CB -0.686 18.375 19.000 0.100 0.000 0.815 202 A HN 0.524 nan 8.150 nan 0.000 0.443 203 F N 1.606 121.575 119.950 0.032 0.000 2.126 203 F HA -0.178 4.349 4.527 0.000 0.000 0.299 203 F C 2.390 178.163 175.800 -0.044 0.000 1.096 203 F CA 2.334 60.320 58.000 -0.023 0.000 1.255 203 F CB -0.760 38.197 39.000 -0.072 0.000 0.997 203 F HN 0.205 nan 8.300 nan 0.000 0.479 204 T N 0.733 115.265 114.554 -0.037 0.000 2.746 204 T HA -0.156 4.194 4.350 0.000 0.000 0.267 204 T C 2.044 176.662 174.700 -0.137 0.000 1.039 204 T CA 1.646 63.663 62.100 -0.138 0.000 1.142 204 T CB -0.242 68.634 68.868 0.014 0.000 0.866 204 T HN 0.250 nan 8.240 nan 0.000 0.444 205 R N 0.935 121.402 120.500 -0.056 0.000 2.070 205 R HA -0.039 4.301 4.340 0.000 0.000 0.233 205 R C 2.971 179.225 176.300 -0.076 0.000 1.137 205 R CA 1.681 57.754 56.100 -0.045 0.000 0.945 205 R CB -0.445 29.855 30.300 -0.001 0.000 0.845 205 R HN 0.237 nan 8.270 nan 0.000 0.430 206 S N 1.093 116.747 115.700 -0.077 0.000 2.356 206 S HA -0.118 4.352 4.470 0.000 0.000 0.223 206 S C 1.841 176.354 174.600 -0.144 0.000 1.032 206 S CA 0.932 59.087 58.200 -0.076 0.000 1.005 206 S CB -0.247 62.942 63.200 -0.018 0.000 0.867 206 S HN 0.143 nan 8.310 nan 0.000 0.449 207 L N 2.327 123.377 121.223 -0.288 0.000 2.083 207 L HA -0.106 4.234 4.340 0.000 0.000 0.209 207 L C 2.473 179.207 176.870 -0.227 0.000 1.083 207 L CA 1.885 56.514 54.840 -0.351 0.000 0.752 207 L CB -0.896 40.735 42.059 -0.714 0.000 0.899 207 L HN 0.432 nan 8.230 nan 0.000 0.433 208 S N -1.367 114.217 115.700 -0.192 0.000 2.370 208 S HA -0.302 4.168 4.470 0.000 0.000 0.226 208 S C 1.888 176.428 174.600 -0.099 0.000 1.033 208 S CA 1.485 59.607 58.200 -0.131 0.000 1.011 208 S CB -0.722 62.415 63.200 -0.105 0.000 0.852 208 S HN 0.657 nan 8.310 nan 0.000 0.457 209 Q N 0.805 120.552 119.800 -0.087 0.000 2.079 209 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 209 Q C 2.539 178.505 176.000 -0.056 0.000 0.974 209 Q CA 1.439 57.205 55.803 -0.062 0.000 0.840 209 Q CB -0.376 28.334 28.738 -0.047 0.000 0.898 209 Q HN 0.689 nan 8.270 nan 0.000 0.430 210 S N 0.342 116.002 115.700 -0.067 0.000 2.382 210 S HA -0.071 4.399 4.470 0.000 0.000 0.228 210 S C 1.662 176.232 174.600 -0.050 0.000 1.027 210 S CA 0.912 59.080 58.200 -0.053 0.000 0.991 210 S CB 0.021 63.184 63.200 -0.062 0.000 0.823 210 S HN 0.326 nan 8.310 nan 0.000 0.469 211 L N 0.778 121.961 121.223 -0.066 0.000 2.616 211 L HA 0.272 4.612 4.340 0.000 0.000 0.229 211 L C 2.175 179.018 176.870 -0.046 0.000 1.110 211 L CA 0.090 54.897 54.840 -0.055 0.000 0.884 211 L CB -0.084 41.933 42.059 -0.070 0.000 1.115 211 L HN 0.219 nan 8.230 nan 0.000 0.481 212 V N 0.465 120.350 119.914 -0.049 0.000 2.469 212 V HA -0.300 3.820 4.120 0.000 0.000 0.251 212 V C 2.230 178.307 176.094 -0.027 0.000 1.064 212 V CA 1.986 64.261 62.300 -0.042 0.000 1.066 212 V CB -0.088 31.706 31.823 -0.048 0.000 0.667 212 V HN 0.578 nan 8.190 nan 0.000 0.461 213 Q N -0.857 118.929 119.800 -0.023 0.000 2.378 213 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 213 Q C 1.965 177.957 176.000 -0.013 0.000 0.954 213 Q CA 0.872 56.666 55.803 -0.014 0.000 0.901 213 Q CB -0.036 28.696 28.738 -0.011 0.000 0.981 213 Q HN 0.605 nan 8.270 nan 0.000 0.483 214 K N -0.299 120.090 120.400 -0.017 0.000 2.459 214 K HA 0.046 4.366 4.320 0.000 0.000 0.193 214 K C 0.789 177.381 176.600 -0.014 0.000 1.030 214 K CA 0.500 56.778 56.287 -0.015 0.000 1.026 214 K CB 0.393 32.883 32.500 -0.017 0.000 0.809 214 K HN 0.293 nan 8.250 nan 0.000 0.504 215 G N 2.041 110.831 108.800 -0.016 0.000 2.182 215 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 215 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 215 G C -0.097 174.790 174.900 -0.021 0.000 1.042 215 G CA -0.155 44.937 45.100 -0.015 0.000 0.775 215 G HN 0.242 nan 8.290 nan 0.000 0.501 216 I N 0.343 120.896 120.570 -0.028 0.000 2.362 216 I HA 0.453 4.623 4.170 0.000 0.000 0.289 216 I C 0.753 176.841 176.117 -0.047 0.000 0.994 216 I CA -0.909 60.371 61.300 -0.033 0.000 1.158 216 I CB 1.323 39.304 38.000 -0.032 0.000 1.315 216 I HN 0.031 nan 8.210 nan 0.000 0.451 217 R N 4.855 125.325 120.500 -0.050 0.000 2.457 217 R HA 0.756 5.096 4.340 0.000 0.000 0.284 217 R C -1.156 175.104 176.300 -0.066 0.000 1.024 217 R CA -0.824 55.239 56.100 -0.062 0.000 1.025 217 R CB 1.987 32.248 30.300 -0.064 0.000 1.063 217 R HN 0.320 nan 8.270 nan 0.000 0.493 218 V N 2.888 122.755 119.914 -0.079 0.000 2.524 218 V HA 0.378 4.498 4.120 0.000 0.000 0.297 218 V C -0.599 175.451 176.094 -0.073 0.000 1.035 218 V CA -0.885 61.362 62.300 -0.088 0.000 0.867 218 V CB 1.536 33.271 31.823 -0.147 0.000 1.004 218 V HN 0.812 nan 8.190 nan 0.000 0.426 219 N N 1.999 120.670 118.700 -0.050 0.000 2.902 219 N HA 0.781 5.521 4.740 0.000 0.000 0.268 219 N C -0.395 175.098 175.510 -0.028 0.000 1.450 219 N CA -0.386 52.640 53.050 -0.040 0.000 0.819 219 N CB 2.932 41.394 38.487 -0.041 0.000 1.540 219 N HN 0.808 nan 8.380 nan 0.000 0.545 220 G N -0.527 108.247 108.800 -0.042 0.000 2.642 220 G HA2 0.608 4.568 3.960 0.000 0.000 0.293 220 G HA3 0.608 4.568 3.960 0.000 0.000 0.293 220 G C -1.436 173.371 174.900 -0.154 0.000 1.341 220 G CA -0.312 44.757 45.100 -0.052 0.000 0.916 220 G HN 0.250 nan 8.290 nan 0.000 0.474 221 V N 0.095 119.891 119.914 -0.197 0.000 2.555 221 V HA 0.723 4.843 4.120 0.000 0.000 0.302 221 V C 0.137 176.152 176.094 -0.132 0.000 1.038 221 V CA -0.685 61.449 62.300 -0.276 0.000 0.887 221 V CB 1.692 33.172 31.823 -0.572 0.000 0.991 221 V HN 1.189 nan 8.190 nan 0.000 0.434 222 A N 6.767 129.473 122.820 -0.190 0.000 2.508 222 A HA 0.813 5.133 4.320 0.000 0.000 0.336 222 A C -2.763 174.819 177.584 -0.004 0.000 1.360 222 A CA -1.575 50.407 52.037 -0.091 0.000 0.841 222 A CB 0.446 19.288 19.000 -0.263 0.000 1.136 222 A HN 0.590 nan 8.150 nan 0.000 0.489 223 P HA 0.397 nan 4.420 nan 0.000 0.276 223 P C 0.767 178.134 177.300 0.112 0.000 1.244 223 P CA 0.096 63.253 63.100 0.096 0.000 0.801 223 P CB 1.305 33.088 31.700 0.138 0.000 1.006 224 G N 1.406 110.256 108.800 0.083 0.000 2.630 224 G HA2 0.420 4.380 3.960 0.000 0.000 0.223 224 G HA3 0.420 4.380 3.960 0.000 0.000 0.223 224 G C -2.338 172.605 174.900 0.072 0.000 1.434 224 G CA -1.248 43.890 45.100 0.063 0.000 1.057 224 G HN 0.379 nan 8.290 nan 0.000 0.570 225 P HA 0.256 nan 4.420 nan 0.000 0.274 225 P C -0.773 176.558 177.300 0.053 0.000 1.291 225 P CA 0.093 63.121 63.100 -0.119 0.000 0.815 225 P CB 0.659 31.865 31.700 -0.823 0.000 0.897 226 I N 3.270 124.071 120.570 0.385 0.000 2.441 226 I HA 0.229 4.399 4.170 0.000 0.000 0.295 226 I C 0.502 176.965 176.117 0.577 0.000 0.994 226 I CA -1.447 60.072 61.300 0.364 0.000 1.144 226 I CB 1.409 39.536 38.000 0.211 0.000 1.314 226 I HN 0.476 nan 8.210 nan 0.000 0.445 227 W N 7.939 129.409 121.300 0.283 0.000 2.666 227 W HA 0.252 4.912 4.660 0.000 0.000 0.365 227 W C -0.499 176.072 176.519 0.088 0.000 1.224 227 W CA 0.067 57.536 57.345 0.206 0.000 1.515 227 W CB 0.582 30.145 29.460 0.171 0.000 1.562 227 W HN 0.741 nan 8.180 nan 0.000 0.455 228 T N 2.574 116.962 114.554 -0.278 0.000 2.816 228 T HA 0.367 4.717 4.350 0.000 0.000 0.299 228 T C -2.342 172.092 174.700 -0.444 0.000 1.230 228 T CA -1.602 60.319 62.100 -0.297 0.000 1.007 228 T CB 2.215 71.011 68.868 -0.121 0.000 1.289 228 T HN 0.014 nan 8.240 nan 0.000 0.508 229 P HA 0.046 nan 4.420 nan 0.000 0.228 229 P C 1.506 178.610 177.300 -0.327 0.000 1.151 229 P CA 0.132 63.031 63.100 -0.335 0.000 0.770 229 P CB -0.030 31.529 31.700 -0.235 0.000 0.786 230 L N -1.364 119.677 121.223 -0.302 0.000 2.141 230 L HA -0.125 4.215 4.340 0.000 0.000 0.209 230 L C 1.826 178.438 176.870 -0.430 0.000 1.094 230 L CA 1.743 56.388 54.840 -0.324 0.000 0.763 230 L CB -0.854 41.054 42.059 -0.252 0.000 0.908 230 L HN -0.168 nan 8.230 nan 0.000 0.437 231 I N 0.359 120.662 120.570 -0.445 0.000 2.141 231 I HA -0.084 4.086 4.170 0.000 0.000 0.236 231 I C -0.538 175.377 176.117 -0.337 0.000 1.071 231 I CA 1.307 62.327 61.300 -0.467 0.000 1.345 231 I CB -2.027 35.532 38.000 -0.735 0.000 1.066 231 I HN 0.175 nan 8.210 nan 0.000 0.406 232 P HA -0.104 nan 4.420 nan 0.000 0.220 232 P C 1.520 178.672 177.300 -0.245 0.000 1.148 232 P CA 1.763 64.736 63.100 -0.213 0.000 0.803 232 P CB -0.209 31.330 31.700 -0.268 0.000 0.782 233 S N -1.025 114.481 115.700 -0.323 0.000 2.501 233 S HA -0.004 4.466 4.470 0.000 0.000 0.220 233 S C 1.961 176.386 174.600 -0.291 0.000 0.997 233 S CA 0.886 58.885 58.200 -0.336 0.000 0.919 233 S CB -0.873 62.150 63.200 -0.295 0.000 0.778 233 S HN 0.282 nan 8.310 nan 0.000 0.523 234 S N -0.049 115.418 115.700 -0.389 0.000 2.545 234 S HA 0.408 4.878 4.470 0.000 0.000 0.232 234 S C 0.112 174.472 174.600 -0.400 0.000 1.070 234 S CA -0.536 57.356 58.200 -0.513 0.000 0.923 234 S CB -0.449 62.225 63.200 -0.876 0.000 0.806 234 S HN 0.317 nan 8.310 nan 0.000 0.506 235 F N 4.008 123.930 119.950 -0.046 0.000 2.403 235 F HA 0.480 5.007 4.527 0.000 0.000 0.326 235 F C 0.678 176.522 175.800 0.073 0.000 1.081 235 F CA -2.140 55.856 58.000 -0.007 0.000 1.041 235 F CB 0.452 39.425 39.000 -0.045 0.000 1.234 235 F HN 0.175 nan 8.300 nan 0.000 0.503 236 D N 0.476 121.000 120.400 0.206 0.000 2.360 236 D HA 0.018 4.658 4.640 0.000 0.000 0.242 236 D C 0.531 176.874 176.300 0.070 0.000 1.184 236 D CA -0.205 53.797 54.000 0.004 0.000 0.930 236 D CB 0.731 41.506 40.800 -0.042 0.000 1.161 236 D HN 0.670 nan 8.370 nan 0.000 0.447 237 E N -0.041 120.174 120.200 0.025 0.000 2.070 237 E HA -0.232 4.119 4.350 0.000 0.000 0.197 237 E C 1.634 178.275 176.600 0.067 0.000 1.004 237 E CA 1.406 57.851 56.400 0.075 0.000 0.805 237 E CB 0.017 29.750 29.700 0.054 0.000 0.744 237 E HN 0.285 nan 8.360 nan 0.000 0.451 238 K N 1.004 121.423 120.400 0.032 0.000 2.057 238 K HA -0.125 4.195 4.320 0.000 0.000 0.206 238 K C 1.871 178.479 176.600 0.015 0.000 1.050 238 K CA 0.994 57.294 56.287 0.021 0.000 0.935 238 K CB -0.205 32.297 32.500 0.002 0.000 0.715 238 K HN -0.137 nan 8.250 nan 0.000 0.439 239 K N 0.647 121.048 120.400 0.002 0.000 2.009 239 K HA -0.093 4.228 4.320 0.000 0.000 0.210 239 K C 1.768 178.383 176.600 0.025 0.000 1.049 239 K CA 1.496 57.755 56.287 -0.046 0.000 0.929 239 K CB -0.679 31.753 32.500 -0.112 0.000 0.714 239 K HN -0.063 nan 8.250 nan 0.000 0.440 240 V N 1.263 121.240 119.914 0.106 0.000 2.282 240 V HA -0.303 3.817 4.120 0.000 0.000 0.249 240 V C 2.389 178.606 176.094 0.206 0.000 1.057 240 V CA 2.284 64.704 62.300 0.199 0.000 1.032 240 V CB -1.010 30.948 31.823 0.225 0.000 0.645 240 V HN 0.648 nan 8.190 nan 0.000 0.447 241 S N -0.248 115.524 115.700 0.120 0.000 2.419 241 S HA -0.275 4.195 4.470 0.000 0.000 0.235 241 S C 1.706 176.322 174.600 0.026 0.000 1.019 241 S CA 1.707 59.948 58.200 0.068 0.000 0.982 241 S CB -0.387 62.842 63.200 0.049 0.000 0.789 241 S HN 0.756 nan 8.310 nan 0.000 0.490 242 Q N -0.450 119.358 119.800 0.012 0.000 2.282 242 Q HA 0.355 4.695 4.340 0.000 0.000 0.206 242 Q C -0.513 175.425 176.000 -0.103 0.000 0.878 242 Q CA -0.586 55.161 55.803 -0.093 0.000 0.944 242 Q CB 0.174 28.840 28.738 -0.119 0.000 1.100 242 Q HN 0.597 nan 8.270 nan 0.000 0.509 243 F N 1.190 121.065 119.950 -0.125 0.000 2.612 243 F HA 0.120 4.647 4.527 0.000 0.000 0.389 243 F C 1.404 177.133 175.800 -0.120 0.000 1.055 243 F CA 1.890 59.844 58.000 -0.077 0.000 1.232 243 F CB 0.272 39.337 39.000 0.110 0.000 1.044 243 F HN 0.309 nan 8.300 nan 0.000 0.560 244 G N 2.749 111.147 108.800 -0.670 0.000 2.253 244 G HA2 -0.378 3.582 3.960 0.000 0.000 0.251 244 G HA3 -0.378 3.582 3.960 0.000 0.000 0.251 244 G C 1.300 175.962 174.900 -0.397 0.000 0.998 244 G CA 0.868 45.643 45.100 -0.541 0.000 0.621 244 G HN 1.269 nan 8.290 nan 0.000 0.524 245 S N 1.659 117.043 115.700 -0.527 0.000 2.440 245 S HA -0.169 4.301 4.470 0.000 0.000 0.238 245 S C 1.992 176.317 174.600 -0.458 0.000 1.010 245 S CA 1.763 59.441 58.200 -0.871 0.000 0.972 245 S CB -0.450 61.801 63.200 -1.582 0.000 0.774 245 S HN 1.048 nan 8.310 nan 0.000 0.501 246 N N 2.249 120.761 118.700 -0.313 0.000 2.463 246 N HA -0.003 4.737 4.740 0.000 0.000 0.181 246 N C 0.758 176.199 175.510 -0.114 0.000 1.078 246 N CA 0.726 53.670 53.050 -0.178 0.000 0.902 246 N CB -0.779 37.611 38.487 -0.162 0.000 0.970 246 N HN 0.589 nan 8.380 nan 0.000 0.451 247 V N -2.538 117.302 119.914 -0.123 0.000 3.036 247 V HA 0.384 4.504 4.120 0.000 0.000 0.308 247 V C -1.521 174.550 176.094 -0.038 0.000 1.070 247 V CA -1.542 60.710 62.300 -0.079 0.000 1.056 247 V CB 1.015 32.782 31.823 -0.093 0.000 1.084 247 V HN -0.237 nan 8.190 nan 0.000 0.471 248 P HA -0.029 nan 4.420 nan 0.000 0.218 248 P C 1.640 178.943 177.300 0.004 0.000 1.148 248 P CA 1.603 64.700 63.100 -0.006 0.000 0.822 248 P CB -0.016 31.676 31.700 -0.013 0.000 0.784 249 M N -1.728 117.868 119.600 -0.007 0.000 2.619 249 M HA -0.048 4.432 4.480 0.000 0.000 0.251 249 M C 0.322 176.639 176.300 0.028 0.000 1.106 249 M CA 0.931 56.232 55.300 0.002 0.000 1.086 249 M CB -0.629 31.963 32.600 -0.013 0.000 1.465 249 M HN -0.031 nan 8.290 nan 0.000 0.506 250 Q N 0.920 120.746 119.800 0.044 0.000 2.481 250 Q HA -0.212 4.129 4.340 0.000 0.000 0.272 250 Q C -0.363 175.718 176.000 0.135 0.000 1.157 250 Q CA 0.843 56.738 55.803 0.153 0.000 0.935 250 Q CB -1.616 27.292 28.738 0.283 0.000 1.338 250 Q HN 0.711 nan 8.270 nan 0.000 0.494 251 R N -2.394 118.104 120.500 -0.005 0.000 2.692 251 R HA 0.697 5.038 4.340 0.000 0.000 0.269 251 R C -3.317 172.914 176.300 -0.114 0.000 1.030 251 R CA -1.999 54.076 56.100 -0.041 0.000 0.882 251 R CB 1.304 31.599 30.300 -0.009 0.000 1.250 251 R HN -0.246 nan 8.270 nan 0.000 0.465 252 P HA 0.222 nan 4.420 nan 0.000 0.276 252 P C -0.191 177.094 177.300 -0.025 0.000 1.252 252 P CA -0.245 62.776 63.100 -0.131 0.000 0.802 252 P CB 0.786 32.481 31.700 -0.008 0.000 1.035 253 G N 0.617 109.422 108.800 0.009 0.000 2.537 253 G HA2 0.339 4.299 3.960 0.000 0.000 0.273 253 G HA3 0.339 4.299 3.960 0.000 0.000 0.273 253 G C -0.637 174.298 174.900 0.059 0.000 1.189 253 G CA -0.339 44.759 45.100 -0.002 0.000 0.881 253 G HN 0.369 nan 8.290 nan 0.000 0.535 254 Q N 0.106 119.870 119.800 -0.060 0.000 2.235 254 Q HA 0.245 4.585 4.340 0.000 0.000 0.256 254 Q C -1.746 174.205 176.000 -0.080 0.000 0.951 254 Q CA -1.942 53.855 55.803 -0.010 0.000 0.890 254 Q CB 2.136 30.850 28.738 -0.039 0.000 1.279 254 Q HN 0.164 nan 8.270 nan 0.000 0.444 255 P HA -0.198 nan 4.420 nan 0.000 0.217 255 P C 1.104 178.410 177.300 0.011 0.000 1.148 255 P CA 1.498 64.624 63.100 0.043 0.000 0.828 255 P CB -0.131 31.629 31.700 0.099 0.000 0.783 256 Y N 0.113 120.429 120.300 0.026 0.000 2.403 256 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 256 Y C 1.572 177.469 175.900 -0.004 0.000 1.143 256 Y CA 0.920 59.008 58.100 -0.019 0.000 1.257 256 Y CB -1.698 36.731 38.460 -0.051 0.000 0.984 256 Y HN 0.029 nan 8.280 nan 0.000 0.550 257 E N 0.142 119.989 120.200 -0.589 0.000 2.418 257 E HA -0.058 4.292 4.350 0.000 0.000 0.197 257 E C 1.396 177.943 176.600 -0.088 0.000 1.026 257 E CA 0.646 56.821 56.400 -0.376 0.000 0.862 257 E CB -0.035 29.401 29.700 -0.440 0.000 0.799 257 E HN 0.451 nan 8.360 nan 0.000 0.518 258 L N -0.010 121.201 121.223 -0.020 0.000 2.298 258 L HA 0.086 4.426 4.340 0.000 0.000 0.209 258 L C 2.240 179.239 176.870 0.215 0.000 1.084 258 L CA 0.893 55.804 54.840 0.119 0.000 0.816 258 L CB -0.511 41.649 42.059 0.168 0.000 0.967 258 L HN 0.012 nan 8.230 nan 0.000 0.460 259 A N 0.729 123.604 122.820 0.092 0.000 1.917 259 A HA -0.147 4.173 4.320 0.000 0.000 0.219 259 A C -0.107 177.590 177.584 0.188 0.000 1.182 259 A CA 1.992 54.071 52.037 0.071 0.000 0.633 259 A CB -1.887 17.062 19.000 -0.084 0.000 0.819 259 A HN 0.308 nan 8.150 nan 0.000 0.448 260 P HA -0.049 nan 4.420 nan 0.000 0.220 260 P C 1.595 179.055 177.300 0.266 0.000 1.148 260 P CA 1.565 64.803 63.100 0.230 0.000 0.803 260 P CB -0.079 31.756 31.700 0.226 0.000 0.782 261 A N -1.226 121.724 122.820 0.217 0.000 1.877 261 A HA -0.214 4.106 4.320 0.000 0.000 0.216 261 A C 2.001 179.702 177.584 0.195 0.000 1.186 261 A CA 1.429 53.558 52.037 0.153 0.000 0.620 261 A CB -1.885 17.126 19.000 0.019 0.000 0.822 261 A HN 0.146 nan 8.150 nan 0.000 0.443 262 Y N -0.468 119.945 120.300 0.189 0.000 2.224 262 Y HA -0.157 4.393 4.550 0.000 0.000 0.289 262 Y C 2.591 178.758 175.900 0.445 0.000 1.146 262 Y CA 1.325 59.583 58.100 0.264 0.000 1.182 262 Y CB -0.431 38.102 38.460 0.121 0.000 0.983 262 Y HN 0.105 nan 8.280 nan 0.000 0.524 263 V N -0.696 119.585 119.914 0.612 0.000 2.295 263 V HA -0.331 3.789 4.120 0.000 0.000 0.246 263 V C 2.019 178.256 176.094 0.238 0.000 1.049 263 V CA 2.025 64.578 62.300 0.421 0.000 1.024 263 V CB -0.867 31.196 31.823 0.401 0.000 0.648 263 V HN 0.478 nan 8.190 nan 0.000 0.447 264 Y N 0.721 121.115 120.300 0.157 0.000 2.053 264 Y HA -0.269 4.281 4.550 0.000 0.000 0.277 264 Y C 2.212 178.146 175.900 0.057 0.000 1.159 264 Y CA 1.919 60.072 58.100 0.089 0.000 1.125 264 Y CB -0.433 38.071 38.460 0.073 0.000 0.969 264 Y HN 0.150 nan 8.280 nan 0.000 0.492 265 L N -0.330 120.883 121.223 -0.017 0.000 2.131 265 L HA -0.178 4.162 4.340 0.000 0.000 0.210 265 L C 2.686 179.503 176.870 -0.088 0.000 1.092 265 L CA 1.046 55.815 54.840 -0.118 0.000 0.759 265 L CB -0.861 41.197 42.059 -0.001 0.000 0.903 265 L HN 0.386 nan 8.230 nan 0.000 0.435 266 A N -0.415 122.396 122.820 -0.015 0.000 1.970 266 A HA -0.025 4.295 4.320 0.000 0.000 0.216 266 A C 1.525 179.014 177.584 -0.158 0.000 1.170 266 A CA 0.869 52.853 52.037 -0.087 0.000 0.645 266 A CB -0.291 18.552 19.000 -0.261 0.000 0.816 266 A HN 0.457 nan 8.150 nan 0.000 0.447 267 S N -0.518 115.088 115.700 -0.157 0.000 2.669 267 S HA 0.333 4.803 4.470 0.000 0.000 0.270 267 S C 1.030 175.549 174.600 -0.134 0.000 1.225 267 S CA 0.184 58.302 58.200 -0.136 0.000 0.991 267 S CB 1.228 64.374 63.200 -0.090 0.000 0.987 267 S HN 0.730 nan 8.310 nan 0.000 0.552 268 S N -0.372 115.272 115.700 -0.093 0.000 2.547 268 S HA -0.090 4.380 4.470 0.000 0.000 0.235 268 S C 0.732 175.286 174.600 -0.077 0.000 0.980 268 S CA 0.734 58.889 58.200 -0.075 0.000 0.941 268 S CB -0.712 62.461 63.200 -0.046 0.000 0.763 268 S HN 0.701 nan 8.310 nan 0.000 0.532 269 D N 2.580 122.926 120.400 -0.089 0.000 2.221 269 D HA -0.072 4.568 4.640 0.000 0.000 0.204 269 D C 1.559 177.758 176.300 -0.168 0.000 0.982 269 D CA 1.598 55.562 54.000 -0.061 0.000 0.857 269 D CB -0.293 40.518 40.800 0.019 0.000 0.934 269 D HN 0.709 nan 8.370 nan 0.000 0.475 270 S N -0.748 114.731 115.700 -0.369 0.000 2.537 270 S HA 0.123 4.594 4.470 0.000 0.000 0.246 270 S C 1.478 175.985 174.600 -0.155 0.000 1.036 270 S CA 0.015 57.957 58.200 -0.431 0.000 1.041 270 S CB 0.206 62.896 63.200 -0.849 0.000 0.799 270 S HN 0.086 nan 8.310 nan 0.000 0.456 271 S N 0.411 116.073 115.700 -0.064 0.000 2.420 271 S HA -0.180 4.290 4.470 0.000 0.000 0.237 271 S C 0.980 175.640 174.600 0.101 0.000 1.023 271 S CA 0.739 58.941 58.200 0.005 0.000 0.991 271 S CB -0.802 62.408 63.200 0.017 0.000 0.792 271 S HN 0.666 nan 8.310 nan 0.000 0.488 272 Y N 1.735 122.011 120.300 -0.039 0.000 2.625 272 Y HA 0.537 5.087 4.550 0.000 0.000 0.285 272 Y C -0.390 175.505 175.900 -0.009 0.000 1.168 272 Y CA -1.316 56.774 58.100 -0.016 0.000 1.250 272 Y CB 0.254 38.716 38.460 0.003 0.000 1.130 272 Y HN 0.062 nan 8.280 nan 0.000 0.526 273 V N 0.545 120.438 119.914 -0.035 0.000 2.444 273 V HA 0.529 4.649 4.120 0.000 0.000 0.294 273 V C -0.165 175.875 176.094 -0.090 0.000 1.022 273 V CA -0.527 61.732 62.300 -0.069 0.000 0.850 273 V CB 1.622 33.434 31.823 -0.018 0.000 0.992 273 V HN 0.164 nan 8.190 nan 0.000 0.426 274 T N 2.598 117.089 114.554 -0.104 0.000 2.932 274 T HA 0.606 4.956 4.350 0.000 0.000 0.318 274 T C 0.521 175.174 174.700 -0.077 0.000 1.265 274 T CA 0.736 62.783 62.100 -0.088 0.000 1.036 274 T CB 1.473 70.285 68.868 -0.094 0.000 1.209 274 T HN 1.710 nan 8.240 nan 0.000 0.484 275 G N 2.631 111.392 108.800 -0.064 0.000 2.136 275 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 275 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 275 G C -0.058 174.831 174.900 -0.018 0.000 0.989 275 G CA 0.313 45.384 45.100 -0.049 0.000 0.682 275 G HN 0.730 nan 8.290 nan 0.000 0.522 276 Q N -1.313 118.478 119.800 -0.015 0.000 2.333 276 Q HA 0.850 5.190 4.340 0.000 0.000 0.266 276 Q C -0.172 175.825 176.000 -0.006 0.000 1.053 276 Q CA -0.881 54.927 55.803 0.008 0.000 0.890 276 Q CB 1.478 30.225 28.738 0.015 0.000 1.337 276 Q HN 0.337 nan 8.270 nan 0.000 0.474 277 M N 1.166 120.752 119.600 -0.023 0.000 2.395 277 M HA 0.455 4.935 4.480 0.000 0.000 0.307 277 M C -1.699 174.465 176.300 -0.226 0.000 1.091 277 M CA -0.479 54.731 55.300 -0.149 0.000 0.919 277 M CB 1.420 33.904 32.600 -0.192 0.000 1.662 277 M HN 0.415 nan 8.290 nan 0.000 0.440 278 I N 4.859 125.271 120.570 -0.264 0.000 2.339 278 I HA 0.280 4.450 4.170 0.000 0.000 0.290 278 I C -0.353 175.569 176.117 -0.325 0.000 0.994 278 I CA -0.413 60.766 61.300 -0.201 0.000 1.191 278 I CB 0.830 38.763 38.000 -0.111 0.000 1.343 278 I HN 0.595 nan 8.210 nan 0.000 0.458 279 H N 5.906 124.905 119.070 -0.119 0.000 2.640 279 H HA 0.344 4.900 4.556 0.000 0.000 0.297 279 H C -0.546 174.731 175.328 -0.085 0.000 1.073 279 H CA -0.280 55.687 56.048 -0.135 0.000 1.305 279 H CB 1.808 31.455 29.762 -0.191 0.000 1.404 279 H HN 0.205 nan 8.280 nan 0.000 0.459 280 V N 5.230 125.150 119.914 0.009 0.000 2.250 280 V HA 0.041 4.161 4.120 0.000 0.000 0.268 280 V C 0.384 176.489 176.094 0.019 0.000 1.043 280 V CA -0.649 61.656 62.300 0.008 0.000 0.814 280 V CB 0.394 32.220 31.823 0.005 0.000 1.072 280 V HN 0.771 nan 8.190 nan 0.000 0.451 281 N N 1.817 120.524 118.700 0.012 0.000 2.167 281 N HA 0.228 4.968 4.740 0.000 0.000 0.234 281 N C 0.978 176.473 175.510 -0.025 0.000 1.312 281 N CA 0.321 53.373 53.050 0.003 0.000 0.861 281 N CB 0.958 39.458 38.487 0.021 0.000 1.217 281 N HN 0.665 nan 8.380 nan 0.000 0.504 282 G N -0.621 108.162 108.800 -0.028 0.000 2.143 282 G HA2 0.046 4.006 3.960 0.000 0.000 0.249 282 G HA3 0.046 4.006 3.960 0.000 0.000 0.249 282 G C 0.862 175.743 174.900 -0.032 0.000 0.981 282 G CA 0.461 45.539 45.100 -0.037 0.000 0.665 282 G HN 1.494 nan 8.290 nan 0.000 0.528 283 G N -2.571 106.212 108.800 -0.029 0.000 2.163 283 G HA2 0.030 3.991 3.960 0.000 0.000 0.213 283 G HA3 0.030 3.991 3.960 0.000 0.000 0.213 283 G C 0.399 175.277 174.900 -0.038 0.000 0.991 283 G CA 0.298 45.380 45.100 -0.031 0.000 0.653 283 G HN 1.614 nan 8.290 nan 0.000 0.518 284 V N 3.182 123.071 119.914 -0.042 0.000 2.485 284 V HA 0.219 4.339 4.120 0.000 0.000 0.287 284 V C 1.152 177.202 176.094 -0.074 0.000 1.022 284 V CA -0.345 61.926 62.300 -0.048 0.000 1.067 284 V CB 0.762 32.562 31.823 -0.038 0.000 0.967 284 V HN 0.267 nan 8.190 nan 0.000 0.479 285 I N 6.637 127.167 120.570 -0.067 0.000 2.471 285 I HA 0.103 4.273 4.170 0.000 0.000 0.286 285 I C 0.793 176.849 176.117 -0.101 0.000 1.079 285 I CA 0.376 61.624 61.300 -0.085 0.000 1.398 285 I CB 1.207 39.174 38.000 -0.054 0.000 1.403 285 I HN 0.588 nan 8.210 nan 0.000 0.530 286 V N 2.529 122.338 119.914 -0.176 0.000 3.078 286 V HA 0.356 4.476 4.120 0.000 0.000 0.344 286 V C 0.687 176.714 176.094 -0.111 0.000 1.409 286 V CA -0.464 61.736 62.300 -0.166 0.000 1.146 286 V CB -0.566 31.016 31.823 -0.401 0.000 1.126 286 V HN 0.890 nan 8.190 nan 0.000 0.513 287 N N 0.924 119.573 118.700 -0.086 0.000 2.758 287 N HA -0.123 4.617 4.740 0.000 0.000 0.248 287 N C 0.396 175.878 175.510 -0.046 0.000 1.076 287 N CA 1.056 54.083 53.050 -0.038 0.000 0.696 287 N CB -1.135 37.357 38.487 0.008 0.000 0.979 287 N HN 1.020 nan 8.380 nan 0.000 0.550 288 G N 0.000 108.723 108.800 -0.128 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925