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 3lic_1_A DATA FIRST_RESID 35 DATA SEQUENCE ENYLSIEKRL YENLAQESSH SASRLQFLLE HAQANTQGLS DFIGLLADKD DATA SEQUENCE DINNPEKLKT VLTNRIQRNP DFFGSAIAFK PNTFPNKKLF SPYVYRSGSG DATA SEQUENCE FNYLDIGADG YDYTDGNWDW WSKAINQVGG YWSKAYFDEG AGNVLXITYA DATA SEQUENCE VPFGVQPDYF GVTTVDLALD RLPEQLGIAP SRLVVLDDQG RLIFHSDKEK DATA SEQUENCE VLAXXXXGWL DKQNIKNIAF ATLLNDGQAG QASFVDDKGT VYLASVAEVA DATA SEQUENCE KLKWRVVVXV PKHELFASL 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.670 176.600 0.116 0.000 1.382 35 E CA 0.000 56.450 56.400 0.084 0.000 0.976 35 E CB 0.000 29.743 29.700 0.071 0.000 0.812 36 N N -0.398 118.366 118.700 0.108 0.000 2.011 36 N HA -0.205 4.535 4.740 -0.000 0.000 0.199 36 N C 1.885 177.509 175.510 0.190 0.000 1.047 36 N CA 2.302 55.423 53.050 0.118 0.000 0.863 36 N CB -0.243 38.302 38.487 0.096 0.000 1.056 36 N HN 0.716 nan 8.380 nan 0.000 0.427 37 Y N 1.303 121.658 120.300 0.092 0.000 2.352 37 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 37 Y C 2.233 178.228 175.900 0.159 0.000 1.136 37 Y CA 0.633 58.834 58.100 0.169 0.000 1.227 37 Y CB -0.107 38.463 38.460 0.182 0.000 0.991 37 Y HN 0.083 nan 8.280 nan 0.000 0.545 38 L N 0.344 121.881 121.223 0.523 0.000 2.141 38 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 38 L C 2.768 179.695 176.870 0.095 0.000 1.094 38 L CA 1.531 56.544 54.840 0.288 0.000 0.763 38 L CB -0.663 41.537 42.059 0.235 0.000 0.908 38 L HN 0.411 nan 8.230 nan 0.000 0.437 39 S N -0.496 115.241 115.700 0.062 0.000 2.446 39 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 39 S C 1.892 176.444 174.600 -0.079 0.000 1.016 39 S CA 0.278 58.481 58.200 0.004 0.000 0.943 39 S CB -0.362 62.847 63.200 0.014 0.000 0.786 39 S HN 0.313 nan 8.310 nan 0.000 0.508 40 I N 2.010 122.496 120.570 -0.139 0.000 2.179 40 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 40 I C 2.930 178.779 176.117 -0.447 0.000 1.088 40 I CA 1.882 63.002 61.300 -0.300 0.000 1.357 40 I CB -0.354 37.437 38.000 -0.347 0.000 1.051 40 I HN 0.450 nan 8.210 nan 0.000 0.409 41 E N 1.401 121.325 120.200 -0.459 0.000 2.085 41 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 41 E C 2.257 178.760 176.600 -0.161 0.000 0.994 41 E CA 1.454 57.619 56.400 -0.392 0.000 0.801 41 E CB -0.028 29.521 29.700 -0.251 0.000 0.743 41 E HN 0.278 nan 8.360 nan 0.000 0.453 42 K N 0.597 120.979 120.400 -0.031 0.000 2.097 42 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 42 K C 2.320 178.927 176.600 0.012 0.000 1.049 42 K CA 1.272 57.598 56.287 0.065 0.000 0.933 42 K CB -0.094 32.440 32.500 0.057 0.000 0.717 42 K HN 0.007 nan 8.250 nan 0.000 0.442 43 R N 0.597 121.050 120.500 -0.078 0.000 2.075 43 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 43 R C 2.402 178.629 176.300 -0.122 0.000 1.126 43 R CA 0.981 57.027 56.100 -0.089 0.000 0.963 43 R CB -0.172 30.055 30.300 -0.122 0.000 0.858 43 R HN 0.190 nan 8.270 nan 0.000 0.435 44 L N -0.450 120.631 121.223 -0.237 0.000 2.042 44 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 44 L C 2.176 178.938 176.870 -0.180 0.000 1.076 44 L CA 1.373 56.039 54.840 -0.291 0.000 0.749 44 L CB -0.565 41.192 42.059 -0.502 0.000 0.893 44 L HN 0.244 nan 8.230 nan 0.000 0.432 45 Y N 0.427 120.684 120.300 -0.072 0.000 2.293 45 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 45 Y C 2.574 178.467 175.900 -0.011 0.000 1.137 45 Y CA 0.928 59.015 58.100 -0.022 0.000 1.202 45 Y CB -0.350 38.110 38.460 -0.000 0.000 0.990 45 Y HN 0.256 nan 8.280 nan 0.000 0.537 46 E N -0.450 119.827 120.200 0.128 0.000 2.106 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 46 E C 1.729 178.357 176.600 0.046 0.000 0.984 46 E CA 1.065 57.511 56.400 0.076 0.000 0.806 46 E CB -0.131 29.594 29.700 0.042 0.000 0.750 46 E HN 0.444 nan 8.360 nan 0.000 0.458 47 N N 0.938 119.644 118.700 0.009 0.000 2.171 47 N HA -0.086 4.653 4.740 -0.000 0.000 0.184 47 N C 1.953 177.464 175.510 0.002 0.000 1.021 47 N CA 0.756 53.795 53.050 -0.019 0.000 0.854 47 N CB -0.260 38.194 38.487 -0.056 0.000 0.994 47 N HN 0.121 nan 8.380 nan 0.000 0.426 48 L N 0.637 121.879 121.223 0.032 0.000 2.083 48 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 48 L C 2.301 179.229 176.870 0.098 0.000 1.083 48 L CA 1.112 55.994 54.840 0.070 0.000 0.752 48 L CB -0.436 41.694 42.059 0.119 0.000 0.899 48 L HN 0.129 nan 8.230 nan 0.000 0.433 49 A N -0.875 122.012 122.820 0.112 0.000 1.930 49 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 49 A C 2.237 179.883 177.584 0.104 0.000 1.175 49 A CA 1.357 53.459 52.037 0.109 0.000 0.627 49 A CB -0.361 18.697 19.000 0.098 0.000 0.815 49 A HN 0.450 nan 8.150 nan 0.000 0.443 50 Q N -0.705 119.140 119.800 0.075 0.000 2.079 50 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 50 Q C 1.989 178.023 176.000 0.056 0.000 0.974 50 Q CA 1.558 57.408 55.803 0.079 0.000 0.840 50 Q CB -0.111 28.610 28.738 -0.029 0.000 0.898 50 Q HN 0.780 nan 8.270 nan 0.000 0.430 51 E N 0.107 120.305 120.200 -0.003 0.000 2.072 51 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 51 E C 2.170 178.818 176.600 0.081 0.000 0.985 51 E CA 1.457 57.855 56.400 -0.004 0.000 0.801 51 E CB 0.020 29.717 29.700 -0.004 0.000 0.750 51 E HN 0.296 nan 8.360 nan 0.000 0.452 52 S N 0.244 116.003 115.700 0.098 0.000 2.387 52 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 52 S C 2.160 176.830 174.600 0.116 0.000 1.026 52 S CA 1.261 59.524 58.200 0.105 0.000 0.972 52 S CB -0.093 63.175 63.200 0.114 0.000 0.814 52 S HN 0.117 nan 8.310 nan 0.000 0.477 53 S N 1.387 117.173 115.700 0.143 0.000 2.356 53 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 53 S C 1.861 176.544 174.600 0.138 0.000 1.032 53 S CA 1.584 59.864 58.200 0.133 0.000 1.005 53 S CB -0.752 62.539 63.200 0.153 0.000 0.867 53 S HN 0.749 nan 8.310 nan 0.000 0.449 54 H N 0.724 119.817 119.070 0.038 0.000 2.352 54 H HA 0.075 4.631 4.556 -0.000 0.000 0.299 54 H C 2.648 178.000 175.328 0.040 0.000 1.097 54 H CA 1.742 57.814 56.048 0.040 0.000 1.311 54 H CB -0.673 29.108 29.762 0.030 0.000 1.377 54 H HN 0.304 nan 8.280 nan 0.000 0.504 55 S N -0.275 115.520 115.700 0.158 0.000 2.383 55 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 55 S C 2.382 177.015 174.600 0.055 0.000 1.026 55 S CA 0.714 58.964 58.200 0.085 0.000 0.981 55 S CB -0.290 62.944 63.200 0.058 0.000 0.818 55 S HN 0.581 nan 8.310 nan 0.000 0.472 56 A N 0.603 123.456 122.820 0.054 0.000 1.972 56 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 56 A C 2.279 179.857 177.584 -0.010 0.000 1.169 56 A CA 1.774 53.824 52.037 0.021 0.000 0.635 56 A CB -0.835 18.179 19.000 0.024 0.000 0.810 56 A HN 0.433 nan 8.150 nan 0.000 0.446 57 S N -0.787 114.925 115.700 0.019 0.000 2.345 57 S HA -0.140 4.329 4.470 -0.000 0.000 0.220 57 S C 2.190 176.863 174.600 0.122 0.000 1.031 57 S CA 1.360 59.582 58.200 0.038 0.000 0.996 57 S CB -0.261 62.983 63.200 0.072 0.000 0.882 57 S HN 0.634 nan 8.310 nan 0.000 0.445 58 R N 0.278 120.857 120.500 0.130 0.000 2.096 58 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 58 R C 2.287 178.643 176.300 0.092 0.000 1.127 58 R CA 1.403 57.591 56.100 0.147 0.000 0.968 58 R CB -0.493 29.863 30.300 0.094 0.000 0.861 58 R HN 0.347 nan 8.270 nan 0.000 0.440 59 L N 1.163 122.400 121.223 0.023 0.000 2.056 59 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 59 L C 2.387 179.199 176.870 -0.097 0.000 1.078 59 L CA 1.754 56.578 54.840 -0.027 0.000 0.749 59 L CB -0.554 41.486 42.059 -0.032 0.000 0.901 59 L HN 0.164 nan 8.230 nan 0.000 0.433 60 Q N -1.080 118.625 119.800 -0.157 0.000 2.061 60 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 60 Q C 2.192 178.010 176.000 -0.302 0.000 0.984 60 Q CA 2.419 58.035 55.803 -0.312 0.000 0.846 60 Q CB -0.305 28.157 28.738 -0.460 0.000 0.902 60 Q HN 0.551 nan 8.270 nan 0.000 0.421 61 F N 0.238 120.167 119.950 -0.036 0.000 2.216 61 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 61 F C 2.082 177.916 175.800 0.058 0.000 1.085 61 F CA 0.728 58.726 58.000 -0.003 0.000 1.326 61 F CB -0.468 38.522 39.000 -0.016 0.000 1.027 61 F HN 0.203 nan 8.300 nan 0.000 0.497 62 L N -0.024 121.312 121.223 0.190 0.000 2.046 62 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 62 L C 1.946 178.928 176.870 0.187 0.000 1.077 62 L CA 1.834 56.798 54.840 0.207 0.000 0.747 62 L CB -0.774 41.365 42.059 0.133 0.000 0.896 62 L HN 0.121 nan 8.230 nan 0.000 0.432 63 L N -1.056 120.183 121.223 0.027 0.000 2.131 63 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 63 L C 2.431 179.327 176.870 0.043 0.000 1.087 63 L CA 0.942 55.782 54.840 -0.001 0.000 0.767 63 L CB -0.496 41.329 42.059 -0.390 0.000 0.917 63 L HN 0.313 nan 8.230 nan 0.000 0.441 64 E N -0.864 119.327 120.200 -0.015 0.000 2.107 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 64 E C 1.974 178.638 176.600 0.108 0.000 0.982 64 E CA 0.829 57.221 56.400 -0.014 0.000 0.809 64 E CB -0.176 29.495 29.700 -0.048 0.000 0.756 64 E HN 0.545 nan 8.360 nan 0.000 0.459 65 H N 0.412 119.547 119.070 0.108 0.000 2.352 65 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 65 H C 2.069 177.538 175.328 0.235 0.000 1.097 65 H CA 1.174 57.334 56.048 0.188 0.000 1.311 65 H CB 0.165 30.066 29.762 0.231 0.000 1.377 65 H HN 0.185 nan 8.280 nan 0.000 0.504 66 A N 0.828 123.703 122.820 0.091 0.000 1.898 66 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 66 A C 2.355 179.731 177.584 -0.347 0.000 1.181 66 A CA 1.525 53.408 52.037 -0.257 0.000 0.620 66 A CB -0.565 18.389 19.000 -0.076 0.000 0.819 66 A HN 0.591 nan 8.150 nan 0.000 0.442 67 Q N -0.463 119.094 119.800 -0.404 0.000 2.002 67 Q HA -0.166 4.173 4.340 -0.000 0.000 0.204 67 Q C 2.484 178.343 176.000 -0.235 0.000 0.988 67 Q CA 1.708 57.109 55.803 -0.671 0.000 0.843 67 Q CB -0.475 27.855 28.738 -0.679 0.000 0.908 67 Q HN 0.661 nan 8.270 nan 0.000 0.420 68 A N 1.388 124.149 122.820 -0.099 0.000 1.917 68 A HA -0.258 4.061 4.320 -0.000 0.000 0.219 68 A C 1.812 179.387 177.584 -0.015 0.000 1.182 68 A CA 1.835 53.867 52.037 -0.009 0.000 0.633 68 A CB -0.792 18.257 19.000 0.082 0.000 0.819 68 A HN 0.393 nan 8.150 nan 0.000 0.448 69 N N -0.933 117.767 118.700 -0.000 0.000 2.142 69 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 69 N C 1.717 177.143 175.510 -0.140 0.000 1.023 69 N CA 1.833 54.870 53.050 -0.023 0.000 0.852 69 N CB -0.232 38.301 38.487 0.076 0.000 0.998 69 N HN 0.513 nan 8.380 nan 0.000 0.424 70 T N 1.579 116.035 114.554 -0.164 0.000 2.708 70 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 70 T C 1.902 176.512 174.700 -0.151 0.000 1.037 70 T CA 1.117 63.126 62.100 -0.152 0.000 1.146 70 T CB -0.271 68.558 68.868 -0.065 0.000 0.865 70 T HN 0.308 nan 8.240 nan 0.000 0.435 71 Q N 0.375 120.122 119.800 -0.090 0.000 2.096 71 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 71 Q C 2.740 178.590 176.000 -0.250 0.000 0.982 71 Q CA 1.437 57.171 55.803 -0.115 0.000 0.850 71 Q CB -0.493 28.219 28.738 -0.042 0.000 0.901 71 Q HN 0.617 nan 8.270 nan 0.000 0.422 72 G N 0.884 109.483 108.800 -0.335 0.000 2.402 72 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.216 72 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.216 72 G C 1.365 175.461 174.900 -1.340 0.000 1.162 72 G CA 0.599 45.271 45.100 -0.713 0.000 0.777 72 G HN 0.246 nan 8.290 nan 0.000 0.539 73 L N 1.081 121.822 121.223 -0.803 0.000 2.027 73 L HA 0.061 4.401 4.340 -0.000 0.000 0.206 73 L C 2.844 179.453 176.870 -0.436 0.000 1.074 73 L CA 2.316 56.779 54.840 -0.628 0.000 0.745 73 L CB -0.689 41.194 42.059 -0.294 0.000 0.898 73 L HN 0.151 nan 8.230 nan 0.000 0.433 74 S N -0.542 114.975 115.700 -0.305 0.000 2.399 74 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 74 S C 1.599 176.117 174.600 -0.136 0.000 1.022 74 S CA 1.298 59.399 58.200 -0.164 0.000 0.983 74 S CB -0.451 62.710 63.200 -0.066 0.000 0.803 74 S HN 0.590 nan 8.310 nan 0.000 0.480 75 D N 0.745 121.031 120.400 -0.190 0.000 2.084 75 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 75 D C 1.610 177.968 176.300 0.097 0.000 0.990 75 D CA 1.143 55.111 54.000 -0.053 0.000 0.826 75 D CB -0.172 40.586 40.800 -0.071 0.000 0.971 75 D HN 0.270 nan 8.370 nan 0.000 0.453 76 F N 0.804 120.742 119.950 -0.021 0.000 2.069 76 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 76 F C 2.502 178.280 175.800 -0.036 0.000 1.113 76 F CA 0.443 58.431 58.000 -0.021 0.000 1.214 76 F CB -1.325 37.658 39.000 -0.028 0.000 0.978 76 F HN 0.067 nan 8.300 nan 0.000 0.474 77 I N 0.221 120.810 120.570 0.032 0.000 2.127 77 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 77 I C 2.794 178.919 176.117 0.014 0.000 1.075 77 I CA 1.701 62.932 61.300 -0.115 0.000 1.334 77 I CB -1.339 36.301 38.000 -0.599 0.000 1.040 77 I HN 0.227 nan 8.210 nan 0.000 0.405 78 G N 0.878 109.710 108.800 0.054 0.000 2.442 78 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.219 78 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.219 78 G C 1.687 176.727 174.900 0.234 0.000 1.141 78 G CA 0.706 45.941 45.100 0.224 0.000 0.763 78 G HN 0.290 nan 8.290 nan 0.000 0.554 79 L N -0.976 120.357 121.223 0.183 0.000 2.286 79 L HA 0.338 4.678 4.340 -0.000 0.000 0.203 79 L C 2.435 179.389 176.870 0.140 0.000 1.068 79 L CA 0.236 55.173 54.840 0.161 0.000 0.811 79 L CB 0.007 42.155 42.059 0.148 0.000 0.989 79 L HN 0.112 nan 8.230 nan 0.000 0.467 80 L N -0.682 120.624 121.223 0.138 0.000 2.609 80 L HA 0.327 4.667 4.340 -0.000 0.000 0.230 80 L C 1.055 177.988 176.870 0.105 0.000 1.087 80 L CA -0.351 54.550 54.840 0.101 0.000 0.874 80 L CB 0.058 42.159 42.059 0.070 0.000 1.114 80 L HN 0.042 nan 8.230 nan 0.000 0.488 81 A N 0.630 123.531 122.820 0.136 0.000 2.388 81 A HA 0.130 4.449 4.320 -0.000 0.000 0.257 81 A C -0.466 177.210 177.584 0.153 0.000 1.095 81 A CA -0.258 51.861 52.037 0.137 0.000 0.791 81 A CB 0.142 19.229 19.000 0.145 0.000 1.029 81 A HN 0.231 nan 8.150 nan 0.000 0.489 82 D N 1.248 121.721 120.400 0.121 0.000 2.338 82 D HA 0.094 4.733 4.640 -0.000 0.000 0.255 82 D C 0.827 177.215 176.300 0.146 0.000 1.237 82 D CA 0.099 54.164 54.000 0.107 0.000 0.883 82 D CB 0.662 41.502 40.800 0.068 0.000 1.087 82 D HN 0.496 nan 8.370 nan 0.000 0.485 83 K N 2.905 123.404 120.400 0.166 0.000 2.616 83 K HA -0.073 4.247 4.320 -0.000 0.000 0.192 83 K C 0.176 176.880 176.600 0.174 0.000 1.031 83 K CA 0.986 57.411 56.287 0.229 0.000 1.004 83 K CB 0.162 32.772 32.500 0.184 0.000 0.810 83 K HN 0.561 nan 8.250 nan 0.000 0.497 84 D N -1.821 118.627 120.400 0.080 0.000 2.563 84 D HA -0.012 4.628 4.640 -0.000 0.000 0.237 84 D C 0.206 176.488 176.300 -0.029 0.000 1.282 84 D CA -0.180 53.816 54.000 -0.006 0.000 0.816 84 D CB 0.372 41.166 40.800 -0.010 0.000 1.066 84 D HN 0.008 nan 8.370 nan 0.000 0.501 85 D N 0.660 121.070 120.400 0.017 0.000 2.388 85 D HA 0.190 4.830 4.640 -0.000 0.000 0.208 85 D C 1.728 178.049 176.300 0.035 0.000 1.035 85 D CA -0.121 53.888 54.000 0.015 0.000 0.875 85 D CB 0.805 41.628 40.800 0.038 0.000 0.984 85 D HN 0.220 nan 8.370 nan 0.000 0.508 86 I N 0.443 121.057 120.570 0.074 0.000 3.059 86 I HA -0.061 4.109 4.170 -0.000 0.000 0.270 86 I C 0.947 177.093 176.117 0.048 0.000 1.238 86 I CA 0.347 61.746 61.300 0.164 0.000 1.478 86 I CB 0.306 38.503 38.000 0.329 0.000 1.097 86 I HN -0.211 nan 8.210 nan 0.000 0.455 87 N N 2.195 120.728 118.700 -0.278 0.000 2.484 87 N HA -0.029 4.711 4.740 -0.000 0.000 0.245 87 N C -0.561 174.775 175.510 -0.291 0.000 1.184 87 N CA 0.163 52.819 53.050 -0.656 0.000 0.884 87 N CB -0.552 37.225 38.487 -1.184 0.000 1.182 87 N HN 0.184 nan 8.380 nan 0.000 0.493 88 N N 0.493 119.180 118.700 -0.022 0.000 2.573 88 N HA 0.327 5.067 4.740 -0.000 0.000 0.262 88 N C -2.160 173.426 175.510 0.127 0.000 1.029 88 N CA -1.859 51.191 53.050 -0.000 0.000 0.882 88 N CB 1.876 40.350 38.487 -0.022 0.000 1.204 88 N HN -0.044 nan 8.380 nan 0.000 0.519 89 P HA -0.067 nan 4.420 nan 0.000 0.218 89 P C 0.911 178.222 177.300 0.018 0.000 1.149 89 P CA 0.914 64.166 63.100 0.253 0.000 0.817 89 P CB 0.701 32.590 31.700 0.314 0.000 0.785 90 E N 0.438 120.620 120.200 -0.031 0.000 2.077 90 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 90 E C 1.914 178.469 176.600 -0.075 0.000 0.989 90 E CA 1.173 57.516 56.400 -0.095 0.000 0.800 90 E CB -0.445 29.214 29.700 -0.070 0.000 0.746 90 E HN 0.300 nan 8.360 nan 0.000 0.452 91 K N 0.213 120.597 120.400 -0.027 0.000 2.026 91 K HA -0.052 4.267 4.320 -0.000 0.000 0.208 91 K C 2.336 178.935 176.600 -0.002 0.000 1.048 91 K CA 0.938 57.217 56.287 -0.013 0.000 0.929 91 K CB -0.208 32.297 32.500 0.009 0.000 0.713 91 K HN 0.103 nan 8.250 nan 0.000 0.439 92 L N 1.043 122.289 121.223 0.038 0.000 2.083 92 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 92 L C 2.585 179.455 176.870 0.001 0.000 1.083 92 L CA 1.179 56.049 54.840 0.051 0.000 0.752 92 L CB -0.425 41.706 42.059 0.119 0.000 0.899 92 L HN 0.193 nan 8.230 nan 0.000 0.433 93 K N 0.088 120.439 120.400 -0.082 0.000 2.026 93 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 93 K C 2.023 178.541 176.600 -0.136 0.000 1.048 93 K CA 1.901 58.072 56.287 -0.193 0.000 0.929 93 K CB -0.081 32.092 32.500 -0.546 0.000 0.713 93 K HN 0.164 nan 8.250 nan 0.000 0.439 94 T N 0.943 115.425 114.554 -0.120 0.000 2.622 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 94 T C 1.924 176.578 174.700 -0.078 0.000 1.047 94 T CA 1.707 63.749 62.100 -0.097 0.000 1.159 94 T CB -0.453 68.369 68.868 -0.076 0.000 0.863 94 T HN 0.021 nan 8.240 nan 0.000 0.422 95 V N 1.738 121.624 119.914 -0.047 0.000 2.250 95 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 95 V C 2.551 178.619 176.094 -0.044 0.000 1.060 95 V CA 1.863 64.146 62.300 -0.029 0.000 1.030 95 V CB -0.812 31.011 31.823 0.000 0.000 0.643 95 V HN 0.432 nan 8.190 nan 0.000 0.445 96 L N -0.772 120.424 121.223 -0.046 0.000 2.093 96 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 96 L C 2.615 179.416 176.870 -0.114 0.000 1.085 96 L CA 1.803 56.609 54.840 -0.057 0.000 0.755 96 L CB -1.027 41.014 42.059 -0.031 0.000 0.904 96 L HN 0.365 nan 8.230 nan 0.000 0.435 97 T N -0.250 114.215 114.554 -0.147 0.000 2.652 97 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 97 T C 1.710 176.204 174.700 -0.344 0.000 1.039 97 T CA 1.649 63.584 62.100 -0.275 0.000 1.153 97 T CB -0.299 68.419 68.868 -0.251 0.000 0.863 97 T HN 0.290 nan 8.240 nan 0.000 0.428 98 N N 0.952 119.520 118.700 -0.220 0.000 2.149 98 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 98 N C 1.921 177.342 175.510 -0.148 0.000 1.019 98 N CA 1.075 54.014 53.050 -0.185 0.000 0.857 98 N CB -0.391 38.031 38.487 -0.108 0.000 0.997 98 N HN 0.529 nan 8.380 nan 0.000 0.426 99 R N 0.598 121.040 120.500 -0.096 0.000 2.075 99 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 99 R C 1.648 177.932 176.300 -0.026 0.000 1.126 99 R CA 0.984 57.070 56.100 -0.023 0.000 0.963 99 R CB -0.169 30.146 30.300 0.025 0.000 0.858 99 R HN 0.028 nan 8.270 nan 0.000 0.435 100 I N 1.450 121.966 120.570 -0.089 0.000 2.286 100 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 100 I C 2.540 178.567 176.117 -0.150 0.000 1.104 100 I CA 1.311 62.576 61.300 -0.058 0.000 1.397 100 I CB -1.261 36.688 38.000 -0.085 0.000 1.072 100 I HN 0.407 nan 8.210 nan 0.000 0.417 101 Q N 0.767 120.327 119.800 -0.401 0.000 2.135 101 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 101 Q C 2.205 178.113 176.000 -0.152 0.000 0.981 101 Q CA 1.630 57.188 55.803 -0.410 0.000 0.856 101 Q CB 0.078 28.463 28.738 -0.589 0.000 0.902 101 Q HN 0.395 nan 8.270 nan 0.000 0.425 102 R N -0.216 120.205 120.500 -0.133 0.000 2.275 102 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 102 R C -0.145 176.099 176.300 -0.093 0.000 0.989 102 R CA 0.467 56.517 56.100 -0.083 0.000 1.016 102 R CB 0.090 30.354 30.300 -0.059 0.000 0.918 102 R HN 0.207 nan 8.270 nan 0.000 0.473 103 N N 0.680 119.292 118.700 -0.146 0.000 2.696 103 N HA 0.150 4.890 4.740 -0.000 0.000 0.246 103 N C -2.285 173.064 175.510 -0.269 0.000 1.057 103 N CA -1.376 51.482 53.050 -0.319 0.000 0.867 103 N CB 1.816 39.829 38.487 -0.790 0.000 1.141 103 N HN -0.218 nan 8.380 nan 0.000 0.517 104 P HA -0.151 nan 4.420 nan 0.000 0.218 104 P C 0.453 177.754 177.300 0.002 0.000 1.148 104 P CA 1.106 64.192 63.100 -0.024 0.000 0.822 104 P CB 0.337 32.032 31.700 -0.008 0.000 0.784 105 D N -1.832 118.529 120.400 -0.065 0.000 2.312 105 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 105 D C 0.363 176.817 176.300 0.258 0.000 0.964 105 D CA 0.717 54.761 54.000 0.074 0.000 0.877 105 D CB -0.233 40.630 40.800 0.105 0.000 0.924 105 D HN 0.136 nan 8.370 nan 0.000 0.515 106 F N 0.165 120.181 119.950 0.110 0.000 2.412 106 F HA 0.137 4.664 4.527 -0.000 0.000 0.348 106 F C 1.191 177.095 175.800 0.174 0.000 1.102 106 F CA -1.422 56.649 58.000 0.119 0.000 1.196 106 F CB 0.198 39.220 39.000 0.037 0.000 1.144 106 F HN -0.231 nan 8.300 nan 0.000 0.541 107 F N 1.233 121.350 119.950 0.278 0.000 2.219 107 F HA 0.445 4.971 4.527 -0.000 0.000 0.294 107 F C 0.959 176.879 175.800 0.200 0.000 1.086 107 F CA 0.969 59.097 58.000 0.213 0.000 1.330 107 F CB 0.059 39.163 39.000 0.174 0.000 1.047 107 F HN 0.418 nan 8.300 nan 0.000 0.495 108 G N -0.839 108.046 108.800 0.142 0.000 2.646 108 G HA2 0.446 4.405 3.960 -0.000 0.000 0.291 108 G HA3 0.446 4.405 3.960 -0.000 0.000 0.291 108 G C -1.884 173.040 174.900 0.040 0.000 1.445 108 G CA -0.253 44.821 45.100 -0.043 0.000 0.814 108 G HN 0.228 nan 8.290 nan 0.000 0.495 109 S N -1.097 114.559 115.700 -0.074 0.000 2.536 109 S HA 0.851 5.321 4.470 -0.000 0.000 0.271 109 S C -0.436 174.210 174.600 0.076 0.000 1.134 109 S CA 0.290 58.485 58.200 -0.008 0.000 0.897 109 S CB 1.451 64.618 63.200 -0.055 0.000 1.094 109 S HN 2.029 nan 8.310 nan 0.000 0.473 110 A N 3.743 126.583 122.820 0.034 0.000 2.384 110 A HA 0.882 5.202 4.320 -0.000 0.000 0.312 110 A C -1.073 176.456 177.584 -0.092 0.000 1.113 110 A CA -0.757 51.282 52.037 0.004 0.000 0.779 110 A CB 1.025 19.884 19.000 -0.234 0.000 1.307 110 A HN 0.829 nan 8.150 nan 0.000 0.436 111 I N 1.463 121.969 120.570 -0.107 0.000 2.420 111 I HA 0.517 4.687 4.170 -0.000 0.000 0.282 111 I C 0.131 176.087 176.117 -0.269 0.000 1.019 111 I CA -0.215 60.991 61.300 -0.157 0.000 1.130 111 I CB 1.642 39.551 38.000 -0.152 0.000 1.262 111 I HN 0.693 nan 8.210 nan 0.000 0.454 112 A N 6.883 129.562 122.820 -0.236 0.000 2.330 112 A HA 0.831 5.150 4.320 -0.000 0.000 0.313 112 A C -1.098 176.404 177.584 -0.137 0.000 1.124 112 A CA -0.297 51.585 52.037 -0.258 0.000 0.774 112 A CB 0.612 19.504 19.000 -0.181 0.000 1.198 112 A HN 0.515 nan 8.150 nan 0.000 0.465 113 F N 1.390 121.457 119.950 0.194 0.000 2.432 113 F HA 0.424 4.951 4.527 -0.000 0.000 0.329 113 F C 0.977 176.975 175.800 0.329 0.000 1.076 113 F CA -0.506 57.697 58.000 0.337 0.000 1.018 113 F CB 1.490 40.743 39.000 0.422 0.000 1.201 113 F HN 0.503 nan 8.300 nan 0.000 0.489 114 K N 2.284 123.043 120.400 0.597 0.000 2.518 114 K HA 0.034 4.354 4.320 -0.000 0.000 0.276 114 K C -2.381 174.366 176.600 0.246 0.000 0.974 114 K CA -1.175 55.392 56.287 0.468 0.000 0.986 114 K CB 0.097 32.828 32.500 0.385 0.000 0.901 114 K HN 0.190 nan 8.250 nan 0.000 0.497 115 P HA -0.071 nan 4.420 nan 0.000 0.260 115 P C -0.866 176.470 177.300 0.060 0.000 1.172 115 P CA 0.754 63.877 63.100 0.038 0.000 0.760 115 P CB 0.171 31.860 31.700 -0.018 0.000 0.773 116 N N -0.384 118.350 118.700 0.056 0.000 2.901 116 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 116 N C 0.714 176.208 175.510 -0.027 0.000 1.044 116 N CA 1.078 54.144 53.050 0.025 0.000 0.847 116 N CB -1.952 36.545 38.487 0.016 0.000 1.127 116 N HN 0.372 nan 8.380 nan 0.000 0.562 117 T N -0.569 113.938 114.554 -0.078 0.000 2.665 117 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 117 T C 0.468 174.861 174.700 -0.513 0.000 1.035 117 T CA 1.443 63.343 62.100 -0.333 0.000 1.151 117 T CB -0.150 68.414 68.868 -0.506 0.000 0.862 117 T HN 0.257 nan 8.240 nan 0.000 0.438 118 F N 0.492 120.451 119.950 0.014 0.000 2.538 118 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 118 F C -2.459 173.310 175.800 -0.051 0.000 1.066 118 F CA -3.352 54.615 58.000 -0.055 0.000 0.946 118 F CB 0.405 39.318 39.000 -0.145 0.000 1.199 118 F HN -0.249 nan 8.300 nan 0.000 0.473 119 P HA 0.215 nan 4.420 nan 0.000 0.271 119 P C -0.513 176.805 177.300 0.030 0.000 1.216 119 P CA 0.130 63.264 63.100 0.056 0.000 0.776 119 P CB 0.277 31.997 31.700 0.035 0.000 0.881 120 N N -1.042 117.667 118.700 0.016 0.000 2.828 120 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 120 N C -0.272 175.239 175.510 0.000 0.000 1.044 120 N CA 0.869 53.920 53.050 0.001 0.000 0.851 120 N CB -0.952 37.526 38.487 -0.016 0.000 1.136 120 N HN 0.463 nan 8.380 nan 0.000 0.572 121 K N 0.263 120.676 120.400 0.022 0.000 2.507 121 K HA 0.291 4.610 4.320 -0.000 0.000 0.252 121 K C 0.459 177.103 176.600 0.074 0.000 0.943 121 K CA -0.557 55.755 56.287 0.042 0.000 0.808 121 K CB 1.913 34.426 32.500 0.023 0.000 1.142 121 K HN -0.023 nan 8.250 nan 0.000 0.426 122 K N 2.711 123.147 120.400 0.060 0.000 2.029 122 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 122 K C 0.063 176.710 176.600 0.079 0.000 1.042 122 K CA 0.834 57.147 56.287 0.042 0.000 0.949 122 K CB 0.317 32.816 32.500 -0.002 0.000 0.740 122 K HN 0.432 nan 8.250 nan 0.000 0.442 123 L N 1.369 122.649 121.223 0.094 0.000 2.317 123 L HA 0.406 4.745 4.340 -0.000 0.000 0.281 123 L C -1.109 176.010 176.870 0.415 0.000 1.024 123 L CA -1.002 53.923 54.840 0.142 0.000 0.810 123 L CB 1.510 43.525 42.059 -0.074 0.000 1.240 123 L HN 0.091 nan 8.230 nan 0.000 0.427 124 F N 2.578 122.758 119.950 0.384 0.000 2.689 124 F HA 0.428 4.955 4.527 -0.000 0.000 0.332 124 F C -0.588 175.442 175.800 0.384 0.000 1.209 124 F CA -0.635 57.586 58.000 0.369 0.000 1.028 124 F CB 1.909 41.145 39.000 0.393 0.000 1.291 124 F HN 0.264 nan 8.300 nan 0.000 0.500 125 S N 7.530 123.178 115.700 -0.086 0.000 2.564 125 S HA 0.453 4.922 4.470 -0.000 0.000 0.141 125 S C -3.065 171.376 174.600 -0.265 0.000 1.474 125 S CA -1.008 57.017 58.200 -0.292 0.000 1.236 125 S CB 0.170 63.071 63.200 -0.499 0.000 1.481 125 S HN 0.322 nan 8.310 nan 0.000 0.397 126 P HA 0.114 nan 4.420 nan 0.000 0.264 126 P C -1.294 176.020 177.300 0.024 0.000 1.179 126 P CA 0.388 63.468 63.100 -0.033 0.000 0.763 126 P CB -0.000 31.748 31.700 0.081 0.000 0.806 127 Y N 2.770 122.962 120.300 -0.179 0.000 2.399 127 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 127 Y C -1.792 174.094 175.900 -0.022 0.000 1.111 127 Y CA -0.864 57.152 58.100 -0.140 0.000 1.047 127 Y CB 1.259 39.583 38.460 -0.227 0.000 1.259 127 Y HN 0.111 nan 8.280 nan 0.000 0.434 128 V N 7.427 127.070 119.914 -0.451 0.000 2.628 128 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 128 V C -1.210 174.513 176.094 -0.619 0.000 1.045 128 V CA -0.781 61.288 62.300 -0.384 0.000 0.905 128 V CB 1.617 33.361 31.823 -0.131 0.000 0.997 128 V HN 0.711 nan 8.190 nan 0.000 0.436 129 Y N 2.084 122.040 120.300 -0.573 0.000 2.588 129 Y HA 0.731 5.281 4.550 -0.000 0.000 0.343 129 Y C -0.373 175.248 175.900 -0.465 0.000 1.065 129 Y CA -1.622 56.061 58.100 -0.695 0.000 1.038 129 Y CB 1.338 39.321 38.460 -0.795 0.000 1.297 129 Y HN 0.685 nan 8.280 nan 0.000 0.467 130 R N 2.195 122.356 120.500 -0.566 0.000 2.298 130 R HA 0.601 4.941 4.340 -0.000 0.000 0.310 130 R C -0.769 175.360 176.300 -0.286 0.000 1.068 130 R CA -0.037 55.816 56.100 -0.411 0.000 0.957 130 R CB 1.117 31.294 30.300 -0.205 0.000 1.003 130 R HN 0.952 nan 8.270 nan 0.000 0.454 131 S N 1.910 117.413 115.700 -0.328 0.000 2.745 131 S HA 0.370 4.840 4.470 -0.000 0.000 0.292 131 S C 1.154 175.691 174.600 -0.104 0.000 1.133 131 S CA -0.481 57.663 58.200 -0.094 0.000 0.998 131 S CB 1.483 64.584 63.200 -0.165 0.000 1.087 131 S HN 0.703 nan 8.310 nan 0.000 0.551 132 G N -0.222 108.568 108.800 -0.017 0.000 2.708 132 G HA2 0.087 4.047 3.960 -0.000 0.000 0.210 132 G HA3 0.087 4.047 3.960 -0.000 0.000 0.210 132 G C 0.905 175.746 174.900 -0.097 0.000 1.141 132 G CA 0.627 45.709 45.100 -0.031 0.000 0.788 132 G HN 1.146 nan 8.290 nan 0.000 0.531 133 S N -2.481 113.124 115.700 -0.159 0.000 2.817 133 S HA 0.578 5.047 4.470 -0.000 0.000 0.262 133 S C 0.734 175.183 174.600 -0.252 0.000 1.051 133 S CA 0.664 58.769 58.200 -0.158 0.000 1.185 133 S CB 1.023 64.171 63.200 -0.087 0.000 1.152 133 S HN 0.909 nan 8.310 nan 0.000 0.653 134 G N 0.582 109.114 108.800 -0.446 0.000 2.435 134 G HA2 0.500 4.460 3.960 -0.000 0.000 0.228 134 G HA3 0.500 4.460 3.960 -0.000 0.000 0.228 134 G C -2.215 172.036 174.900 -1.082 0.000 1.198 134 G CA -0.681 44.052 45.100 -0.611 0.000 0.948 134 G HN 0.213 nan 8.290 nan 0.000 0.487 135 F N 1.126 120.953 119.950 -0.206 0.000 2.562 135 F HA 0.566 5.093 4.527 -0.000 0.000 0.319 135 F C -0.293 175.305 175.800 -0.337 0.000 1.154 135 F CA -0.992 56.827 58.000 -0.302 0.000 0.931 135 F CB 2.369 41.240 39.000 -0.215 0.000 1.198 135 F HN 0.152 nan 8.300 nan 0.000 0.444 136 N N 1.709 120.120 118.700 -0.482 0.000 2.466 136 N HA 0.369 5.109 4.740 -0.000 0.000 0.294 136 N C -1.615 173.736 175.510 -0.265 0.000 1.129 136 N CA -0.572 52.205 53.050 -0.455 0.000 0.931 136 N CB 1.623 39.572 38.487 -0.897 0.000 1.193 136 N HN 0.663 nan 8.380 nan 0.000 0.500 137 Y N 1.166 121.373 120.300 -0.154 0.000 2.462 137 Y HA 0.661 5.211 4.550 -0.000 0.000 0.346 137 Y C -1.361 174.578 175.900 0.065 0.000 0.976 137 Y CA -0.966 57.102 58.100 -0.053 0.000 1.044 137 Y CB 1.014 39.450 38.460 -0.039 0.000 1.230 137 Y HN 0.476 nan 8.280 nan 0.000 0.455 138 L N 2.583 123.251 121.223 -0.924 0.000 2.518 138 L HA 0.587 4.926 4.340 -0.000 0.000 0.257 138 L C -1.702 174.637 176.870 -0.884 0.000 0.980 138 L CA -1.136 53.253 54.840 -0.751 0.000 0.837 138 L CB 2.131 44.087 42.059 -0.173 0.000 1.410 138 L HN 0.553 nan 8.230 nan 0.000 0.410 139 D N 1.939 122.056 120.400 -0.472 0.000 2.352 139 D HA 0.292 4.932 4.640 -0.000 0.000 0.245 139 D C 1.038 177.262 176.300 -0.126 0.000 1.224 139 D CA 0.019 53.923 54.000 -0.160 0.000 0.879 139 D CB 0.879 41.767 40.800 0.147 0.000 1.057 139 D HN 0.657 nan 8.370 nan 0.000 0.491 140 I N 2.736 123.186 120.570 -0.200 0.000 2.335 140 I HA -0.172 3.997 4.170 -0.000 0.000 0.251 140 I C 2.152 178.180 176.117 -0.149 0.000 1.129 140 I CA 1.100 62.212 61.300 -0.314 0.000 1.402 140 I CB 0.013 37.688 38.000 -0.541 0.000 1.069 140 I HN 0.497 nan 8.210 nan 0.000 0.424 141 G N -0.167 108.670 108.800 0.061 0.000 2.650 141 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 141 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 141 G C 1.571 176.517 174.900 0.076 0.000 1.136 141 G CA 0.727 45.922 45.100 0.157 0.000 0.789 141 G HN 0.482 nan 8.290 nan 0.000 0.536 142 A N 0.140 123.003 122.820 0.071 0.000 1.984 142 A HA 0.277 4.597 4.320 -0.000 0.000 0.203 142 A C 1.484 179.087 177.584 0.032 0.000 1.292 142 A CA 1.015 53.092 52.037 0.067 0.000 0.782 142 A CB 0.515 19.579 19.000 0.107 0.000 0.924 142 A HN 0.133 nan 8.150 nan 0.000 0.475 143 D N -1.352 119.050 120.400 0.002 0.000 2.527 143 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 143 D C 1.163 177.447 176.300 -0.026 0.000 1.217 143 D CA 0.917 54.919 54.000 0.003 0.000 0.819 143 D CB 0.794 41.604 40.800 0.017 0.000 1.061 143 D HN 0.379 nan 8.370 nan 0.000 0.515 144 G N -0.023 108.716 108.800 -0.103 0.000 2.639 144 G HA2 0.335 4.295 3.960 -0.000 0.000 0.201 144 G HA3 0.335 4.295 3.960 -0.000 0.000 0.201 144 G C -0.253 174.597 174.900 -0.083 0.000 1.260 144 G CA -0.015 44.969 45.100 -0.194 0.000 0.749 144 G HN 0.199 nan 8.290 nan 0.000 0.611 145 Y N -1.412 118.835 120.300 -0.089 0.000 2.732 145 Y HA 0.554 5.103 4.550 -0.000 0.000 0.342 145 Y C -2.119 173.687 175.900 -0.157 0.000 1.203 145 Y CA -2.194 55.846 58.100 -0.100 0.000 1.092 145 Y CB 0.491 38.873 38.460 -0.130 0.000 1.345 145 Y HN 0.039 nan 8.280 nan 0.000 0.458 146 D N 1.762 122.244 120.400 0.136 0.000 2.435 146 D HA 0.087 4.727 4.640 -0.000 0.000 0.230 146 D C 0.484 176.699 176.300 -0.143 0.000 1.215 146 D CA -0.346 53.581 54.000 -0.120 0.000 0.947 146 D CB -0.067 40.682 40.800 -0.085 0.000 1.048 146 D HN 0.603 nan 8.370 nan 0.000 0.512 147 Y N 1.104 121.283 120.300 -0.202 0.000 2.497 147 Y HA -0.055 4.494 4.550 -0.000 0.000 0.292 147 Y C 1.935 177.549 175.900 -0.476 0.000 1.137 147 Y CA 1.059 58.919 58.100 -0.400 0.000 1.285 147 Y CB -0.916 37.209 38.460 -0.559 0.000 0.991 147 Y HN 0.286 nan 8.280 nan 0.000 0.556 148 T N -2.668 111.433 114.554 -0.756 0.000 3.107 148 T HA -0.023 4.327 4.350 -0.000 0.000 0.249 148 T C 0.878 175.493 174.700 -0.143 0.000 1.096 148 T CA 0.325 62.089 62.100 -0.560 0.000 1.012 148 T CB -0.433 68.043 68.868 -0.654 0.000 0.977 148 T HN 0.521 nan 8.240 nan 0.000 0.527 149 D N 0.934 121.302 120.400 -0.053 0.000 2.363 149 D HA 0.206 4.845 4.640 -0.000 0.000 0.226 149 D C 1.684 177.981 176.300 -0.006 0.000 1.020 149 D CA 0.620 54.613 54.000 -0.013 0.000 0.892 149 D CB -0.703 40.109 40.800 0.020 0.000 0.900 149 D HN 0.572 nan 8.370 nan 0.000 0.531 150 G N 0.358 109.165 108.800 0.011 0.000 2.195 150 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.224 150 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.224 150 G C 0.876 175.697 174.900 -0.132 0.000 0.990 150 G CA 0.129 45.207 45.100 -0.038 0.000 0.639 150 G HN 0.449 nan 8.290 nan 0.000 0.514 151 N N -0.698 117.863 118.700 -0.231 0.000 2.336 151 N HA 0.260 5.000 4.740 -0.000 0.000 0.189 151 N C -0.181 174.817 175.510 -0.853 0.000 1.113 151 N CA 0.034 52.743 53.050 -0.567 0.000 0.858 151 N CB 0.127 38.158 38.487 -0.759 0.000 0.970 151 N HN 0.563 nan 8.380 nan 0.000 0.471 152 W N 0.570 121.713 121.300 -0.263 0.000 2.394 152 W HA 0.322 4.981 4.660 -0.000 0.000 0.312 152 W C 0.257 176.559 176.519 -0.361 0.000 0.981 152 W CA -0.956 56.142 57.345 -0.411 0.000 1.519 152 W CB 0.809 29.930 29.460 -0.567 0.000 1.304 152 W HN -0.097 nan 8.180 nan 0.000 0.412 153 D N 1.991 122.324 120.400 -0.112 0.000 2.154 153 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 153 D C 2.160 178.531 176.300 0.118 0.000 1.003 153 D CA 2.136 56.148 54.000 0.022 0.000 0.849 153 D CB -0.296 40.601 40.800 0.162 0.000 0.942 153 D HN 0.610 nan 8.370 nan 0.000 0.446 154 W N -0.197 121.190 121.300 0.145 0.000 2.387 154 W HA -0.149 4.510 4.660 -0.000 0.000 0.272 154 W C 1.935 178.536 176.519 0.136 0.000 1.224 154 W CA 0.331 57.785 57.345 0.182 0.000 1.210 154 W CB -1.216 28.346 29.460 0.169 0.000 1.125 154 W HN 0.187 nan 8.180 nan 0.000 0.572 155 W N 2.109 123.115 121.300 -0.491 0.000 2.633 155 W HA -0.052 4.607 4.660 -0.000 0.000 0.295 155 W C 2.260 178.623 176.519 -0.260 0.000 1.133 155 W CA 1.439 58.494 57.345 -0.484 0.000 1.490 155 W CB -0.676 28.345 29.460 -0.732 0.000 1.127 155 W HN -0.242 nan 8.180 nan 0.000 0.538 156 S N 1.424 117.010 115.700 -0.190 0.000 2.359 156 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 156 S C 1.752 176.123 174.600 -0.382 0.000 1.035 156 S CA 1.472 59.543 58.200 -0.215 0.000 1.018 156 S CB -0.414 62.741 63.200 -0.076 0.000 0.876 156 S HN 0.090 nan 8.310 nan 0.000 0.448 157 K N 1.393 121.529 120.400 -0.441 0.000 2.097 157 K HA 0.111 4.431 4.320 -0.000 0.000 0.206 157 K C 1.966 178.177 176.600 -0.648 0.000 1.049 157 K CA 1.257 57.146 56.287 -0.664 0.000 0.933 157 K CB -0.512 31.218 32.500 -1.284 0.000 0.717 157 K HN 0.391 nan 8.250 nan 0.000 0.442 158 A N 0.150 122.613 122.820 -0.595 0.000 2.140 158 A HA 0.045 4.365 4.320 -0.000 0.000 0.209 158 A C 1.860 179.151 177.584 -0.488 0.000 1.181 158 A CA -0.051 51.709 52.037 -0.462 0.000 0.824 158 A CB -0.086 18.765 19.000 -0.249 0.000 0.879 158 A HN 0.160 nan 8.150 nan 0.000 0.480 159 I N 1.533 121.694 120.570 -0.681 0.000 2.530 159 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 159 I C 0.678 176.594 176.117 -0.335 0.000 1.179 159 I CA 1.584 62.460 61.300 -0.707 0.000 1.440 159 I CB -0.168 37.196 38.000 -1.060 0.000 1.087 159 I HN 0.559 nan 8.210 nan 0.000 0.440 160 N N -0.519 118.030 118.700 -0.252 0.000 2.588 160 N HA 0.033 4.773 4.740 -0.000 0.000 0.298 160 N C 0.887 176.349 175.510 -0.079 0.000 1.718 160 N CA -0.169 52.837 53.050 -0.073 0.000 0.888 160 N CB -0.202 38.306 38.487 0.036 0.000 1.389 160 N HN 0.299 nan 8.380 nan 0.000 0.491 161 Q N 0.208 119.914 119.800 -0.156 0.000 2.083 161 Q HA 0.090 4.430 4.340 -0.000 0.000 0.198 161 Q C 0.717 176.669 176.000 -0.080 0.000 0.969 161 Q CA 2.196 57.938 55.803 -0.103 0.000 0.838 161 Q CB 0.266 28.944 28.738 -0.100 0.000 0.900 161 Q HN 0.225 nan 8.270 nan 0.000 0.436 162 V N -2.652 117.156 119.914 -0.177 0.000 0.402 162 V HA -0.351 3.769 4.120 -0.000 0.000 0.092 162 V C 1.439 177.419 176.094 -0.190 0.000 2.689 162 V CA 1.541 63.687 62.300 -0.256 0.000 3.787 162 V CB -1.857 29.937 31.823 -0.048 0.000 1.047 162 V HN 0.488 nan 8.190 nan 0.000 1.102 163 G N 0.234 108.979 108.800 -0.092 0.000 2.484 163 G HA2 0.468 4.427 3.960 -0.000 0.000 0.218 163 G HA3 0.468 4.427 3.960 -0.000 0.000 0.218 163 G C 0.962 175.831 174.900 -0.053 0.000 1.130 163 G CA 1.381 46.456 45.100 -0.041 0.000 0.784 163 G HN 2.260 nan 8.290 nan 0.000 0.543 164 G N -1.712 106.997 108.800 -0.152 0.000 2.650 164 G HA2 0.217 4.177 3.960 -0.000 0.000 0.686 164 G HA3 0.217 4.177 3.960 -0.000 0.000 0.686 164 G C -1.197 173.569 174.900 -0.223 0.000 1.205 164 G CA -0.225 44.669 45.100 -0.343 0.000 0.781 164 G HN 1.175 nan 8.290 nan 0.000 0.648 165 Y N -0.177 119.693 120.300 -0.718 0.000 2.442 165 Y HA 0.614 5.164 4.550 -0.000 0.000 0.330 165 Y C -0.913 174.837 175.900 -0.250 0.000 1.100 165 Y CA -1.828 56.107 58.100 -0.275 0.000 1.034 165 Y CB 1.136 39.471 38.460 -0.209 0.000 1.285 165 Y HN 0.761 nan 8.280 nan 0.000 0.440 166 W N 5.280 126.265 121.300 -0.526 0.000 2.315 166 W HA 0.532 5.192 4.660 -0.000 0.000 0.316 166 W C 0.397 176.468 176.519 -0.746 0.000 1.211 166 W CA -0.227 56.948 57.345 -0.284 0.000 1.201 166 W CB 1.553 31.124 29.460 0.186 0.000 1.184 166 W HN 0.701 nan 8.180 nan 0.000 0.544 167 S N 3.059 118.827 115.700 0.113 0.000 2.645 167 S HA 0.396 4.866 4.470 -0.000 0.000 0.266 167 S C 0.138 174.893 174.600 0.258 0.000 1.258 167 S CA -1.020 57.330 58.200 0.251 0.000 0.990 167 S CB 0.898 64.386 63.200 0.479 0.000 0.967 167 S HN 0.496 nan 8.310 nan 0.000 0.556 168 K N 0.334 120.867 120.400 0.222 0.000 2.156 168 K HA 0.481 4.801 4.320 -0.000 0.000 0.242 168 K C 0.151 176.902 176.600 0.253 0.000 1.033 168 K CA -0.419 55.951 56.287 0.139 0.000 0.878 168 K CB -0.014 32.542 32.500 0.094 0.000 1.057 168 K HN 0.723 nan 8.250 nan 0.000 0.505 169 A N 1.305 124.206 122.820 0.135 0.000 2.488 169 A HA 0.292 4.612 4.320 -0.000 0.000 0.249 169 A C -0.809 176.934 177.584 0.264 0.000 1.083 169 A CA -0.178 51.949 52.037 0.149 0.000 0.768 169 A CB -0.671 18.340 19.000 0.019 0.000 1.017 169 A HN 0.751 nan 8.150 nan 0.000 0.496 170 Y N -0.275 120.094 120.300 0.115 0.000 2.625 170 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 170 Y C -1.110 174.912 175.900 0.204 0.000 1.123 170 Y CA -1.857 56.324 58.100 0.135 0.000 1.046 170 Y CB 1.020 39.566 38.460 0.143 0.000 1.299 170 Y HN 0.547 nan 8.280 nan 0.000 0.464 171 F N 2.617 122.642 119.950 0.124 0.000 2.405 171 F HA 0.352 4.879 4.527 -0.000 0.000 0.355 171 F C 0.098 176.039 175.800 0.235 0.000 1.121 171 F CA -1.283 56.744 58.000 0.044 0.000 1.112 171 F CB 1.041 40.077 39.000 0.058 0.000 1.126 171 F HN 0.702 nan 8.300 nan 0.000 0.481 172 D N 4.667 124.774 120.400 -0.487 0.000 2.994 172 D HA -0.002 4.638 4.640 -0.000 0.000 0.240 172 D C -0.079 176.087 176.300 -0.222 0.000 1.195 172 D CA 0.009 53.963 54.000 -0.076 0.000 0.957 172 D CB -0.529 40.201 40.800 -0.115 0.000 1.105 172 D HN 0.663 nan 8.370 nan 0.000 0.477 173 E N 0.036 120.138 120.200 -0.163 0.000 2.351 173 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 173 E C 1.186 177.893 176.600 0.179 0.000 1.031 173 E CA 0.649 56.991 56.400 -0.097 0.000 0.911 173 E CB 0.127 29.970 29.700 0.239 0.000 0.986 173 E HN 0.410 nan 8.360 nan 0.000 0.446 174 G N 2.426 111.289 108.800 0.105 0.000 2.195 174 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 174 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 174 G C 0.373 175.305 174.900 0.054 0.000 0.990 174 G CA 0.111 45.308 45.100 0.161 0.000 0.639 174 G HN 0.922 nan 8.290 nan 0.000 0.514 175 A N -0.695 122.115 122.820 -0.016 0.000 1.958 175 A HA 0.776 5.096 4.320 -0.000 0.000 0.185 175 A C 2.204 179.633 177.584 -0.258 0.000 1.833 175 A CA 1.295 53.253 52.037 -0.131 0.000 1.630 175 A CB -0.917 17.879 19.000 -0.341 0.000 1.437 175 A HN 1.468 nan 8.150 nan 0.000 0.732 176 G N -0.208 108.443 108.800 -0.247 0.000 2.432 176 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 176 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 176 G C 0.506 175.209 174.900 -0.329 0.000 1.135 176 G CA 1.108 46.004 45.100 -0.339 0.000 0.767 176 G HN 0.827 nan 8.290 nan 0.000 0.550 177 N N -1.375 117.113 118.700 -0.353 0.000 2.708 177 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 177 N C -0.218 175.166 175.510 -0.211 0.000 1.097 177 N CA 0.323 53.130 53.050 -0.406 0.000 0.710 177 N CB -1.127 37.323 38.487 -0.061 0.000 1.032 177 N HN 0.617 nan 8.380 nan 0.000 0.551 178 V N -4.179 115.551 119.914 -0.307 0.000 3.182 178 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 178 V C 0.453 176.506 176.094 -0.069 0.000 1.240 178 V CA -1.222 61.050 62.300 -0.047 0.000 1.063 178 V CB 1.841 33.489 31.823 -0.291 0.000 1.076 178 V HN 0.011 nan 8.190 nan 0.000 0.446 182 T N 1.347 116.270 114.554 0.615 0.000 2.876 182 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 182 T C -1.827 172.981 174.700 0.180 0.000 1.014 182 T CA -0.450 61.895 62.100 0.408 0.000 0.986 182 T CB 1.798 70.808 68.868 0.236 0.000 1.021 182 T HN 0.659 nan 8.240 nan 0.000 0.458 183 Y N 2.887 122.900 120.300 -0.478 0.000 2.328 183 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 183 Y C -0.407 175.225 175.900 -0.446 0.000 0.966 183 Y CA -0.657 56.874 58.100 -0.948 0.000 1.136 183 Y CB 1.086 38.501 38.460 -1.742 0.000 1.170 183 Y HN 1.048 nan 8.280 nan 0.000 0.470 184 A N 5.193 127.570 122.820 -0.738 0.000 2.355 184 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 184 A C -1.843 175.392 177.584 -0.582 0.000 1.094 184 A CA -0.671 51.125 52.037 -0.402 0.000 0.764 184 A CB 1.268 20.249 19.000 -0.032 0.000 1.230 184 A HN 0.531 nan 8.150 nan 0.000 0.448 185 V N 3.597 123.274 119.914 -0.395 0.000 2.569 185 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 185 V C -2.566 173.340 176.094 -0.313 0.000 1.044 185 V CA -1.716 60.367 62.300 -0.361 0.000 0.874 185 V CB 1.825 33.483 31.823 -0.275 0.000 1.002 185 V HN 0.784 nan 8.190 nan 0.000 0.424 186 P HA 0.159 nan 4.420 nan 0.000 0.266 186 P C -0.922 176.056 177.300 -0.537 0.000 1.193 186 P CA 0.335 63.084 63.100 -0.585 0.000 0.770 186 P CB 0.187 31.448 31.700 -0.731 0.000 0.836 187 F N -0.666 119.030 119.950 -0.423 0.000 2.603 187 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 187 F C 0.572 176.332 175.800 -0.066 0.000 1.066 187 F CA -0.535 57.269 58.000 -0.326 0.000 0.941 187 F CB 1.168 39.975 39.000 -0.322 0.000 1.291 187 F HN 0.712 nan 8.300 nan 0.000 0.472 188 G N 0.262 109.359 108.800 0.494 0.000 2.301 188 G HA2 0.445 4.405 3.960 -0.000 0.000 0.194 188 G HA3 0.445 4.405 3.960 -0.000 0.000 0.194 188 G C -1.540 173.744 174.900 0.640 0.000 1.266 188 G CA -0.094 45.461 45.100 0.759 0.000 1.210 188 G HN 1.992 nan 8.290 nan 0.000 0.524 189 V N -3.523 116.606 119.914 0.358 0.000 3.178 189 V HA 0.805 4.924 4.120 -0.000 0.000 0.302 189 V C 0.048 175.970 176.094 -0.288 0.000 1.262 189 V CA -0.799 61.566 62.300 0.109 0.000 1.030 189 V CB 1.277 33.172 31.823 0.119 0.000 1.074 189 V HN 1.172 nan 8.190 nan 0.000 0.438 190 Q N 1.897 121.515 119.800 -0.303 0.000 2.437 190 Q HA 0.080 4.420 4.340 -0.000 0.000 0.363 190 Q C -1.750 174.145 176.000 -0.175 0.000 1.206 190 Q CA 0.616 56.257 55.803 -0.271 0.000 1.070 190 Q CB 0.220 28.886 28.738 -0.121 0.000 1.208 190 Q HN 0.707 nan 8.270 nan 0.000 0.423 191 P HA 0.103 nan 4.420 nan 0.000 0.245 191 P C -1.124 176.008 177.300 -0.280 0.000 1.206 191 P CA 0.520 63.500 63.100 -0.199 0.000 0.781 191 P CB 0.646 32.280 31.700 -0.110 0.000 0.994 192 D N -0.903 119.343 120.400 -0.256 0.000 2.481 192 D HA 0.200 4.840 4.640 -0.000 0.000 0.246 192 D C -0.343 175.853 176.300 -0.173 0.000 1.109 192 D CA -0.584 53.295 54.000 -0.202 0.000 0.845 192 D CB 0.491 41.253 40.800 -0.063 0.000 1.160 192 D HN 0.035 nan 8.370 nan 0.000 0.534 193 Y N 0.643 120.966 120.300 0.037 0.000 2.426 193 Y HA 0.097 4.647 4.550 -0.000 0.000 0.344 193 Y C 1.621 177.586 175.900 0.109 0.000 1.256 193 Y CA -0.509 57.621 58.100 0.051 0.000 1.451 193 Y CB 0.464 38.838 38.460 -0.143 0.000 1.342 193 Y HN 0.433 nan 8.280 nan 0.000 0.600 194 F N -1.575 118.409 119.950 0.057 0.000 2.678 194 F HA 0.730 5.256 4.527 -0.000 0.000 0.305 194 F C 0.629 176.385 175.800 -0.074 0.000 1.090 194 F CA 0.204 58.244 58.000 0.068 0.000 1.272 194 F CB 0.145 39.267 39.000 0.203 0.000 1.060 194 F HN 0.470 nan 8.300 nan 0.000 0.576 195 G N 0.419 108.690 108.800 -0.882 0.000 2.341 195 G HA2 0.449 4.409 3.960 -0.000 0.000 0.299 195 G HA3 0.449 4.409 3.960 -0.000 0.000 0.299 195 G C -1.816 172.358 174.900 -1.210 0.000 1.274 195 G CA -0.192 44.349 45.100 -0.933 0.000 0.853 195 G HN 0.559 nan 8.290 nan 0.000 0.493 196 V N -2.073 117.485 119.914 -0.593 0.000 2.962 196 V HA 0.965 5.085 4.120 -0.000 0.000 0.313 196 V C 0.089 176.208 176.094 0.042 0.000 1.099 196 V CA 0.141 62.257 62.300 -0.307 0.000 0.971 196 V CB 1.380 33.103 31.823 -0.167 0.000 1.028 196 V HN 1.726 nan 8.190 nan 0.000 0.430 197 T N 0.166 114.756 114.554 0.060 0.000 2.940 197 T HA 0.896 5.246 4.350 -0.000 0.000 0.288 197 T C -0.038 174.593 174.700 -0.115 0.000 1.033 197 T CA 0.064 62.151 62.100 -0.021 0.000 1.033 197 T CB 1.685 70.516 68.868 -0.062 0.000 1.079 197 T HN 1.730 nan 8.240 nan 0.000 0.496 198 T N -1.504 112.957 114.554 -0.154 0.000 2.883 198 T HA 0.715 5.065 4.350 -0.000 0.000 0.296 198 T C -1.164 173.415 174.700 -0.203 0.000 1.117 198 T CA -0.786 61.192 62.100 -0.203 0.000 1.006 198 T CB 1.518 70.202 68.868 -0.307 0.000 1.191 198 T HN 0.702 nan 8.240 nan 0.000 0.508 199 V N 1.577 121.356 119.914 -0.225 0.000 2.638 199 V HA 0.507 4.626 4.120 -0.000 0.000 0.306 199 V C -1.256 174.784 176.094 -0.089 0.000 1.052 199 V CA -0.862 61.277 62.300 -0.268 0.000 0.885 199 V CB 2.052 33.493 31.823 -0.637 0.000 0.999 199 V HN 0.998 nan 8.190 nan 0.000 0.424 200 D N 4.157 124.591 120.400 0.058 0.000 2.168 200 D HA 0.609 5.249 4.640 -0.000 0.000 0.246 200 D C -0.588 175.885 176.300 0.289 0.000 1.050 200 D CA -0.123 54.004 54.000 0.212 0.000 0.857 200 D CB 2.272 43.277 40.800 0.341 0.000 1.169 200 D HN 0.292 nan 8.370 nan 0.000 0.453 201 L N 1.414 122.809 121.223 0.285 0.000 2.325 201 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 201 L C 0.239 177.188 176.870 0.133 0.000 1.004 201 L CA -1.115 53.889 54.840 0.273 0.000 0.823 201 L CB 1.708 43.935 42.059 0.279 0.000 1.236 201 L HN 0.332 nan 8.230 nan 0.000 0.415 202 A N 3.922 126.792 122.820 0.083 0.000 2.454 202 A HA 0.336 4.656 4.320 -0.000 0.000 0.260 202 A C 1.143 178.719 177.584 -0.014 0.000 1.106 202 A CA -0.321 51.625 52.037 -0.150 0.000 0.780 202 A CB 0.360 19.208 19.000 -0.253 0.000 1.044 202 A HN 0.893 nan 8.150 nan 0.000 0.498 203 L N 1.334 122.555 121.223 -0.003 0.000 2.093 203 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 203 L C 1.401 178.382 176.870 0.185 0.000 1.085 203 L CA 1.044 55.962 54.840 0.130 0.000 0.755 203 L CB -0.537 41.634 42.059 0.186 0.000 0.904 203 L HN 0.631 nan 8.230 nan 0.000 0.435 204 D N 0.446 120.921 120.400 0.125 0.000 2.271 204 D HA -0.167 4.473 4.640 -0.000 0.000 0.207 204 D C 2.229 178.577 176.300 0.079 0.000 0.983 204 D CA 1.084 55.170 54.000 0.144 0.000 0.878 204 D CB -0.071 40.783 40.800 0.089 0.000 0.920 204 D HN 0.329 nan 8.370 nan 0.000 0.479 205 R N -0.319 120.210 120.500 0.048 0.000 2.246 205 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 205 R C 2.317 178.588 176.300 -0.050 0.000 0.984 205 R CA -0.086 56.028 56.100 0.025 0.000 1.015 205 R CB 0.074 30.420 30.300 0.077 0.000 0.930 205 R HN 0.210 nan 8.270 nan 0.000 0.475 206 L N 0.975 122.120 121.223 -0.129 0.000 2.043 206 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 206 L C -0.740 175.954 176.870 -0.293 0.000 1.075 206 L CA 1.688 56.393 54.840 -0.225 0.000 0.752 206 L CB -1.388 40.462 42.059 -0.349 0.000 0.891 206 L HN 0.091 nan 8.230 nan 0.000 0.432 207 P HA -0.220 nan 4.420 nan 0.000 0.215 207 P C 1.428 178.649 177.300 -0.131 0.000 1.157 207 P CA 1.404 64.327 63.100 -0.294 0.000 0.868 207 P CB 0.049 31.603 31.700 -0.243 0.000 0.788 208 E N -0.068 120.083 120.200 -0.083 0.000 2.077 208 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 208 E C 2.021 178.606 176.600 -0.024 0.000 0.989 208 E CA 1.154 57.533 56.400 -0.035 0.000 0.800 208 E CB -0.360 29.334 29.700 -0.009 0.000 0.746 208 E HN 0.230 nan 8.360 nan 0.000 0.452 209 Q N -0.479 119.305 119.800 -0.026 0.000 2.224 209 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 209 Q C 1.835 177.833 176.000 -0.002 0.000 0.970 209 Q CA 0.842 56.645 55.803 0.002 0.000 0.865 209 Q CB 0.172 28.923 28.738 0.022 0.000 0.922 209 Q HN 0.263 nan 8.270 nan 0.000 0.445 210 L N -1.661 119.541 121.223 -0.036 0.000 2.416 210 L HA 0.187 4.527 4.340 -0.000 0.000 0.216 210 L C 1.123 177.987 176.870 -0.010 0.000 1.098 210 L CA 1.205 56.030 54.840 -0.025 0.000 0.840 210 L CB 0.017 42.037 42.059 -0.066 0.000 0.981 210 L HN 0.281 nan 8.230 nan 0.000 0.462 211 G N 0.265 109.052 108.800 -0.023 0.000 2.204 211 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 211 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 211 G C -0.085 174.806 174.900 -0.015 0.000 1.062 211 G CA -0.002 45.093 45.100 -0.010 0.000 0.798 211 G HN 0.071 nan 8.290 nan 0.000 0.496 212 I N -0.211 120.340 120.570 -0.032 0.000 2.656 212 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 212 I C 0.656 176.755 176.117 -0.030 0.000 1.144 212 I CA -1.213 60.071 61.300 -0.027 0.000 1.038 212 I CB 1.482 39.463 38.000 -0.032 0.000 1.244 212 I HN 0.448 nan 8.210 nan 0.000 0.420 213 A N 7.387 130.205 122.820 -0.003 0.000 2.511 213 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 213 A C -1.483 176.117 177.584 0.026 0.000 1.069 213 A CA -0.635 51.409 52.037 0.012 0.000 0.763 213 A CB -0.288 18.727 19.000 0.025 0.000 1.001 213 A HN 0.591 nan 8.150 nan 0.000 0.498 214 P HA -0.224 nan 4.420 nan 0.000 0.216 214 P C 1.656 179.045 177.300 0.147 0.000 1.154 214 P CA 2.263 65.442 63.100 0.132 0.000 0.865 214 P CB -0.060 31.742 31.700 0.171 0.000 0.789 215 S N -0.853 114.901 115.700 0.090 0.000 2.507 215 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 215 S C 1.570 176.210 174.600 0.066 0.000 0.988 215 S CA 0.509 58.750 58.200 0.068 0.000 0.944 215 S CB -0.814 62.436 63.200 0.083 0.000 0.762 215 S HN 0.199 nan 8.310 nan 0.000 0.526 216 R N 0.167 120.710 120.500 0.072 0.000 2.388 216 R HA 0.427 4.767 4.340 -0.000 0.000 0.247 216 R C -0.611 175.724 176.300 0.058 0.000 0.931 216 R CA -0.181 55.965 56.100 0.076 0.000 1.082 216 R CB -0.011 30.333 30.300 0.073 0.000 1.135 216 R HN 0.336 nan 8.270 nan 0.000 0.525 217 L N 0.452 121.710 121.223 0.058 0.000 2.362 217 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 217 L C -1.045 175.876 176.870 0.085 0.000 0.998 217 L CA -0.862 54.018 54.840 0.065 0.000 0.820 217 L CB 2.104 44.158 42.059 -0.008 0.000 1.270 217 L HN -0.278 nan 8.230 nan 0.000 0.415 218 V N 5.213 125.137 119.914 0.016 0.000 2.735 218 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 218 V C -0.779 175.302 176.094 -0.023 0.000 1.061 218 V CA -0.670 61.578 62.300 -0.087 0.000 0.913 218 V CB 2.318 33.911 31.823 -0.382 0.000 1.005 218 V HN 0.537 nan 8.190 nan 0.000 0.428 219 V N 5.542 125.444 119.914 -0.020 0.000 2.540 219 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 219 V C -0.517 175.492 176.094 -0.142 0.000 1.035 219 V CA -0.510 61.775 62.300 -0.025 0.000 0.873 219 V CB 1.783 33.629 31.823 0.039 0.000 0.992 219 V HN 0.623 nan 8.190 nan 0.000 0.428 220 L N 3.737 124.876 121.223 -0.139 0.000 2.362 220 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 220 L C -0.103 176.561 176.870 -0.344 0.000 1.002 220 L CA -0.830 53.884 54.840 -0.211 0.000 0.818 220 L CB 2.205 44.204 42.059 -0.100 0.000 1.298 220 L HN 0.802 nan 8.230 nan 0.000 0.420 221 D N 0.204 120.267 120.400 -0.561 0.000 2.356 221 D HA -0.063 4.577 4.640 -0.000 0.000 0.258 221 D C 0.639 176.759 176.300 -0.301 0.000 1.279 221 D CA -0.220 53.249 54.000 -0.884 0.000 1.016 221 D CB 0.409 40.682 40.800 -0.878 0.000 1.107 221 D HN 0.646 nan 8.370 nan 0.000 0.544 222 D N -1.487 118.848 120.400 -0.109 0.000 2.312 222 D HA -0.166 4.473 4.640 -0.000 0.000 0.211 222 D C 1.055 177.359 176.300 0.007 0.000 0.964 222 D CA 0.623 54.663 54.000 0.068 0.000 0.877 222 D CB -0.145 40.758 40.800 0.173 0.000 0.924 222 D HN 0.290 nan 8.370 nan 0.000 0.515 223 Q N -0.175 119.601 119.800 -0.040 0.000 2.319 223 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 223 Q C 1.262 177.237 176.000 -0.042 0.000 0.896 223 Q CA 0.604 56.391 55.803 -0.027 0.000 0.942 223 Q CB 0.912 29.637 28.738 -0.023 0.000 1.083 223 Q HN 0.543 nan 8.270 nan 0.000 0.510 224 G N 1.623 110.385 108.800 -0.063 0.000 2.157 224 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 224 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 224 G C 0.130 175.008 174.900 -0.038 0.000 0.979 224 G CA -0.086 44.989 45.100 -0.041 0.000 0.650 224 G HN 0.229 nan 8.290 nan 0.000 0.529 225 R N -0.668 119.776 120.500 -0.093 0.000 2.500 225 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 225 R C 0.147 176.349 176.300 -0.163 0.000 1.051 225 R CA -1.005 55.040 56.100 -0.091 0.000 1.088 225 R CB 0.828 31.073 30.300 -0.091 0.000 1.063 225 R HN 0.091 nan 8.270 nan 0.000 0.511 226 L N 3.372 124.503 121.223 -0.153 0.000 2.477 226 L HA -0.035 4.305 4.340 -0.000 0.000 0.272 226 L C 1.058 177.788 176.870 -0.233 0.000 1.157 226 L CA 0.680 55.374 54.840 -0.244 0.000 0.889 226 L CB 0.404 42.301 42.059 -0.270 0.000 1.158 226 L HN 0.667 nan 8.230 nan 0.000 0.473 227 I N 4.067 124.484 120.570 -0.255 0.000 2.685 227 I HA 0.059 4.229 4.170 -0.000 0.000 0.251 227 I C 0.313 176.382 176.117 -0.080 0.000 1.102 227 I CA 0.684 61.855 61.300 -0.215 0.000 1.442 227 I CB -0.158 37.657 38.000 -0.310 0.000 1.194 227 I HN 0.403 nan 8.210 nan 0.000 0.448 228 F N 0.610 120.443 119.950 -0.195 0.000 2.529 228 F HA 0.535 5.061 4.527 -0.000 0.000 0.320 228 F C -0.598 175.099 175.800 -0.171 0.000 1.118 228 F CA -0.657 57.256 58.000 -0.145 0.000 0.915 228 F CB 1.243 40.174 39.000 -0.116 0.000 1.161 228 F HN 0.017 nan 8.300 nan 0.000 0.445 229 H N 2.371 120.760 119.070 -1.134 0.000 2.974 229 H HA 0.308 4.864 4.556 -0.000 0.000 0.366 229 H C 0.353 175.083 175.328 -0.997 0.000 1.155 229 H CA -0.258 55.289 56.048 -0.835 0.000 1.186 229 H CB 2.327 31.766 29.762 -0.539 0.000 1.799 229 H HN 0.572 nan 8.280 nan 0.000 0.541 230 S N 1.657 116.977 115.700 -0.633 0.000 2.378 230 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 230 S C 0.397 174.956 174.600 -0.068 0.000 1.052 230 S CA 1.960 60.023 58.200 -0.228 0.000 1.084 230 S CB -0.298 62.849 63.200 -0.088 0.000 0.950 230 S HN 0.715 nan 8.310 nan 0.000 0.440 231 D N 0.818 121.336 120.400 0.197 0.000 2.339 231 D HA 0.137 4.777 4.640 -0.000 0.000 0.256 231 D C 0.842 177.089 176.300 -0.087 0.000 1.214 231 D CA -0.098 53.932 54.000 0.050 0.000 0.877 231 D CB 0.666 41.488 40.800 0.037 0.000 1.111 231 D HN -0.125 nan 8.370 nan 0.000 0.478 232 K N 3.176 123.513 120.400 -0.106 0.000 2.148 232 K HA -0.103 4.216 4.320 -0.000 0.000 0.204 232 K C 1.549 178.073 176.600 -0.127 0.000 1.050 232 K CA 0.832 57.040 56.287 -0.131 0.000 0.942 232 K CB -0.071 32.361 32.500 -0.114 0.000 0.724 232 K HN 0.630 nan 8.250 nan 0.000 0.446 233 E N 1.182 121.314 120.200 -0.113 0.000 2.274 233 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 233 E C 1.463 177.991 176.600 -0.120 0.000 0.996 233 E CA 0.747 57.083 56.400 -0.106 0.000 0.840 233 E CB -0.190 29.458 29.700 -0.085 0.000 0.772 233 E HN 0.292 nan 8.360 nan 0.000 0.491 234 K N 0.988 121.287 120.400 -0.169 0.000 2.025 234 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 234 K C 2.324 178.813 176.600 -0.184 0.000 1.049 234 K CA 1.332 57.489 56.287 -0.217 0.000 0.933 234 K CB -0.206 32.026 32.500 -0.445 0.000 0.714 234 K HN -0.048 nan 8.250 nan 0.000 0.438 235 V N 1.385 121.184 119.914 -0.192 0.000 2.380 235 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 235 V C 1.581 177.615 176.094 -0.099 0.000 1.063 235 V CA 1.363 63.568 62.300 -0.159 0.000 1.055 235 V CB -0.325 31.402 31.823 -0.160 0.000 0.657 235 V HN 0.238 nan 8.190 nan 0.000 0.455 236 L N -0.206 120.967 121.223 -0.085 0.000 2.783 236 L HA 0.649 4.989 4.340 -0.000 0.000 0.236 236 L C 0.614 177.453 176.870 -0.052 0.000 1.225 236 L CA 0.439 55.248 54.840 -0.051 0.000 1.026 236 L CB -1.397 40.635 42.059 -0.045 0.000 1.314 236 L HN 0.445 nan 8.230 nan 0.000 0.489 243 W N -0.066 121.151 121.300 -0.138 0.000 2.865 243 W HA 0.697 5.357 4.660 -0.000 0.000 0.300 243 W C -0.735 175.748 176.519 -0.061 0.000 1.096 243 W CA -0.170 57.088 57.345 -0.144 0.000 1.524 243 W CB 0.267 29.601 29.460 -0.211 0.000 0.991 243 W HN 0.119 nan 8.180 nan 0.000 0.571 244 L N 3.268 124.045 121.223 -0.744 0.000 2.409 244 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 244 L C -1.025 175.607 176.870 -0.396 0.000 0.980 244 L CA -0.475 53.935 54.840 -0.717 0.000 0.826 244 L CB 1.639 42.925 42.059 -1.289 0.000 1.268 244 L HN -0.147 nan 8.230 nan 0.000 0.407 245 D N 3.789 124.069 120.400 -0.199 0.000 2.352 245 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 245 D C 0.489 176.720 176.300 -0.116 0.000 1.224 245 D CA 0.280 54.206 54.000 -0.122 0.000 0.879 245 D CB 0.894 41.667 40.800 -0.045 0.000 1.057 245 D HN 0.552 nan 8.370 nan 0.000 0.491 246 K N 2.178 122.496 120.400 -0.137 0.000 2.418 246 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 246 K C 1.112 177.675 176.600 -0.061 0.000 1.035 246 K CA 0.193 56.413 56.287 -0.111 0.000 1.003 246 K CB 0.446 32.865 32.500 -0.136 0.000 0.793 246 K HN 0.375 nan 8.250 nan 0.000 0.494 247 Q N 0.803 120.572 119.800 -0.051 0.000 2.482 247 Q HA 0.008 4.347 4.340 -0.000 0.000 0.209 247 Q C -0.084 175.907 176.000 -0.015 0.000 0.961 247 Q CA 0.414 56.199 55.803 -0.031 0.000 0.945 247 Q CB -0.253 28.467 28.738 -0.029 0.000 1.012 247 Q HN 0.172 nan 8.270 nan 0.000 0.515 248 N N 0.769 119.465 118.700 -0.008 0.000 2.425 248 N HA 0.056 4.796 4.740 -0.000 0.000 0.268 248 N C 0.993 176.518 175.510 0.024 0.000 0.991 248 N CA -0.253 52.805 53.050 0.013 0.000 0.931 248 N CB 0.628 39.132 38.487 0.027 0.000 1.130 248 N HN -0.168 nan 8.380 nan 0.000 0.493 249 I N 3.643 124.227 120.570 0.022 0.000 2.185 249 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 249 I C 1.745 177.888 176.117 0.044 0.000 1.088 249 I CA 1.410 62.726 61.300 0.026 0.000 1.347 249 I CB -0.556 37.456 38.000 0.021 0.000 1.041 249 I HN 0.638 nan 8.210 nan 0.000 0.415 250 K N 0.378 120.811 120.400 0.055 0.000 2.280 250 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 250 K C 1.268 177.940 176.600 0.120 0.000 1.047 250 K CA 0.960 57.295 56.287 0.079 0.000 0.942 250 K CB -0.164 32.380 32.500 0.073 0.000 0.739 250 K HN 0.361 nan 8.250 nan 0.000 0.457 251 N N 0.766 119.535 118.700 0.115 0.000 2.336 251 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 251 N C 1.441 177.024 175.510 0.121 0.000 1.113 251 N CA 0.275 53.420 53.050 0.159 0.000 0.858 251 N CB 0.134 38.687 38.487 0.111 0.000 0.970 251 N HN 0.168 nan 8.380 nan 0.000 0.471 252 I N 0.875 121.492 120.570 0.078 0.000 2.127 252 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 252 I C 2.262 178.415 176.117 0.060 0.000 1.075 252 I CA 1.320 62.646 61.300 0.044 0.000 1.334 252 I CB -0.308 37.711 38.000 0.032 0.000 1.040 252 I HN 0.088 nan 8.210 nan 0.000 0.405 253 A N 0.395 123.275 122.820 0.100 0.000 1.933 253 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 253 A C 2.215 179.897 177.584 0.163 0.000 1.175 253 A CA 1.321 53.423 52.037 0.108 0.000 0.628 253 A CB -0.857 18.210 19.000 0.111 0.000 0.814 253 A HN 0.430 nan 8.150 nan 0.000 0.444 254 F N 1.094 121.067 119.950 0.038 0.000 2.102 254 F HA -0.050 4.476 4.527 -0.000 0.000 0.298 254 F C 2.535 178.313 175.800 -0.037 0.000 1.105 254 F CA 0.880 58.896 58.000 0.027 0.000 1.239 254 F CB -0.750 38.283 39.000 0.055 0.000 0.991 254 F HN 0.242 nan 8.300 nan 0.000 0.474 255 A N -0.816 121.928 122.820 -0.126 0.000 1.972 255 A HA -0.158 4.161 4.320 -0.000 0.000 0.219 255 A C 2.183 179.665 177.584 -0.170 0.000 1.169 255 A CA 2.189 54.080 52.037 -0.244 0.000 0.635 255 A CB -1.339 17.559 19.000 -0.169 0.000 0.810 255 A HN 0.443 nan 8.150 nan 0.000 0.446 256 T N 0.036 114.540 114.554 -0.084 0.000 2.770 256 T HA -0.095 4.254 4.350 -0.000 0.000 0.263 256 T C 1.810 176.474 174.700 -0.061 0.000 1.039 256 T CA 1.282 63.349 62.100 -0.056 0.000 1.142 256 T CB -0.379 68.479 68.868 -0.017 0.000 0.868 256 T HN 0.266 nan 8.240 nan 0.000 0.435 257 L N 1.298 122.490 121.223 -0.052 0.000 1.997 257 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 257 L C 2.202 179.013 176.870 -0.098 0.000 1.074 257 L CA 1.694 56.508 54.840 -0.043 0.000 0.763 257 L CB -0.947 41.122 42.059 0.017 0.000 0.890 257 L HN 0.274 nan 8.230 nan 0.000 0.434 258 L N -0.828 120.265 121.223 -0.216 0.000 1.994 258 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 258 L C 2.352 179.153 176.870 -0.114 0.000 1.071 258 L CA 1.518 56.235 54.840 -0.205 0.000 0.745 258 L CB -0.911 40.944 42.059 -0.340 0.000 0.892 258 L HN 0.367 nan 8.230 nan 0.000 0.431 259 N N 0.114 118.747 118.700 -0.111 0.000 2.149 259 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 259 N C 1.350 176.834 175.510 -0.042 0.000 1.019 259 N CA 1.445 54.455 53.050 -0.068 0.000 0.857 259 N CB -0.498 37.949 38.487 -0.065 0.000 0.997 259 N HN 0.329 nan 8.380 nan 0.000 0.426 260 D N -0.111 120.267 120.400 -0.037 0.000 2.348 260 D HA 0.055 4.695 4.640 -0.000 0.000 0.216 260 D C 0.926 177.220 176.300 -0.011 0.000 0.970 260 D CA 0.612 54.601 54.000 -0.019 0.000 0.889 260 D CB -0.404 40.388 40.800 -0.013 0.000 0.912 260 D HN 0.339 nan 8.370 nan 0.000 0.524 261 G N 1.147 109.938 108.800 -0.015 0.000 2.295 261 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 261 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 261 G C 0.005 174.911 174.900 0.009 0.000 1.055 261 G CA 0.067 45.167 45.100 0.000 0.000 0.922 261 G HN 0.228 nan 8.290 nan 0.000 0.503 262 Q N -0.767 119.037 119.800 0.007 0.000 2.301 262 Q HA 0.698 5.037 4.340 -0.000 0.000 0.267 262 Q C 0.461 176.478 176.000 0.029 0.000 1.035 262 Q CA -0.217 55.595 55.803 0.016 0.000 0.856 262 Q CB 2.054 30.799 28.738 0.012 0.000 1.337 262 Q HN 0.804 nan 8.270 nan 0.000 0.450 263 A N 0.668 123.508 122.820 0.034 0.000 2.498 263 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 263 A C 0.410 178.022 177.584 0.046 0.000 1.068 263 A CA 0.978 53.043 52.037 0.046 0.000 0.766 263 A CB 0.045 19.069 19.000 0.041 0.000 1.003 263 A HN 0.786 nan 8.150 nan 0.000 0.497 264 G N 0.528 109.367 108.800 0.065 0.000 2.349 264 G HA2 0.508 4.467 3.960 -0.000 0.000 0.294 264 G HA3 0.508 4.467 3.960 -0.000 0.000 0.294 264 G C -1.847 173.092 174.900 0.064 0.000 1.380 264 G CA -0.705 44.423 45.100 0.047 0.000 0.811 264 G HN 0.761 nan 8.290 nan 0.000 0.519 265 Q N -0.951 118.833 119.800 -0.026 0.000 2.377 265 Q HA 0.907 5.247 4.340 -0.000 0.000 0.271 265 Q C -0.116 175.815 176.000 -0.115 0.000 1.077 265 Q CA 0.200 55.930 55.803 -0.121 0.000 0.820 265 Q CB 2.164 30.584 28.738 -0.529 0.000 1.347 265 Q HN 1.677 nan 8.270 nan 0.000 0.444 266 A N 0.386 123.234 122.820 0.046 0.000 2.583 266 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 266 A C -0.990 176.735 177.584 0.235 0.000 1.045 266 A CA -0.433 51.689 52.037 0.142 0.000 0.672 266 A CB 0.661 19.829 19.000 0.279 0.000 1.283 266 A HN 0.752 nan 8.150 nan 0.000 0.419 267 S N -0.228 115.613 115.700 0.234 0.000 2.738 267 S HA 0.997 5.467 4.470 -0.000 0.000 0.284 267 S C -0.313 174.370 174.600 0.139 0.000 1.146 267 S CA 0.101 58.378 58.200 0.129 0.000 0.997 267 S CB 1.181 64.448 63.200 0.111 0.000 1.081 267 S HN 2.139 nan 8.310 nan 0.000 0.553 268 F N -1.925 117.992 119.950 -0.054 0.000 2.799 268 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 268 F C -1.472 174.359 175.800 0.052 0.000 1.155 268 F CA -1.290 56.688 58.000 -0.037 0.000 0.916 268 F CB 0.684 39.572 39.000 -0.187 0.000 1.294 268 F HN 0.703 nan 8.300 nan 0.000 0.447 269 V N 0.530 120.614 119.914 0.284 0.000 2.667 269 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 269 V C -0.732 175.620 176.094 0.431 0.000 1.048 269 V CA -0.307 62.113 62.300 0.199 0.000 0.928 269 V CB 1.447 33.332 31.823 0.104 0.000 1.004 269 V HN 1.103 nan 8.190 nan 0.000 0.444 270 D N 1.928 122.546 120.400 0.363 0.000 2.511 270 D HA 0.257 4.897 4.640 -0.000 0.000 0.276 270 D C 0.592 177.008 176.300 0.193 0.000 1.220 270 D CA -0.296 53.912 54.000 0.348 0.000 1.077 270 D CB 0.431 41.470 40.800 0.397 0.000 1.126 270 D HN 0.505 nan 8.370 nan 0.000 0.583 271 D N -0.503 119.987 120.400 0.150 0.000 2.182 271 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 271 D C 1.246 177.593 176.300 0.078 0.000 0.986 271 D CA 1.241 55.295 54.000 0.091 0.000 0.847 271 D CB -0.142 40.702 40.800 0.072 0.000 0.942 271 D HN 0.357 nan 8.370 nan 0.000 0.467 272 K N -0.346 120.109 120.400 0.092 0.000 2.487 272 K HA 0.235 4.555 4.320 -0.000 0.000 0.192 272 K C 1.125 177.753 176.600 0.045 0.000 1.027 272 K CA 0.506 56.831 56.287 0.063 0.000 1.054 272 K CB 0.306 32.845 32.500 0.065 0.000 0.824 272 K HN 0.172 nan 8.250 nan 0.000 0.510 273 G N 0.845 109.680 108.800 0.057 0.000 2.137 273 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 273 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 273 G C -0.082 174.807 174.900 -0.019 0.000 1.002 273 G CA 0.225 45.341 45.100 0.027 0.000 0.702 273 G HN 0.260 nan 8.290 nan 0.000 0.515 274 T N 0.746 115.293 114.554 -0.011 0.000 2.832 274 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 274 T C 0.756 175.326 174.700 -0.217 0.000 0.968 274 T CA -0.232 61.776 62.100 -0.154 0.000 1.107 274 T CB 2.202 70.959 68.868 -0.184 0.000 0.916 274 T HN 0.479 nan 8.240 nan 0.000 0.517 275 V N 4.581 124.283 119.914 -0.353 0.000 2.530 275 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 275 V C -0.548 175.213 176.094 -0.555 0.000 1.048 275 V CA -0.552 61.537 62.300 -0.352 0.000 0.997 275 V CB -0.259 31.396 31.823 -0.280 0.000 0.987 275 V HN 0.751 nan 8.190 nan 0.000 0.477 276 Y N 3.858 123.786 120.300 -0.621 0.000 2.446 276 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 276 Y C -0.143 175.519 175.900 -0.398 0.000 1.055 276 Y CA -1.033 56.722 58.100 -0.576 0.000 1.101 276 Y CB 1.722 39.619 38.460 -0.938 0.000 1.221 276 Y HN 0.370 nan 8.280 nan 0.000 0.460 277 L N 2.489 123.665 121.223 -0.079 0.000 2.307 277 L HA 0.760 5.099 4.340 -0.000 0.000 0.282 277 L C -0.199 176.735 176.870 0.107 0.000 1.051 277 L CA -0.369 54.466 54.840 -0.008 0.000 0.804 277 L CB 1.145 43.057 42.059 -0.246 0.000 1.197 277 L HN 0.759 nan 8.230 nan 0.000 0.431 278 A N 1.890 124.854 122.820 0.240 0.000 2.498 278 A HA 0.843 5.162 4.320 -0.000 0.000 0.298 278 A C -0.964 176.800 177.584 0.302 0.000 1.075 278 A CA -0.522 51.648 52.037 0.221 0.000 0.714 278 A CB 1.928 20.980 19.000 0.086 0.000 1.299 278 A HN 0.507 nan 8.150 nan 0.000 0.407 279 S N 0.469 116.329 115.700 0.267 0.000 2.557 279 S HA 0.636 5.106 4.470 -0.000 0.000 0.291 279 S C -1.284 173.453 174.600 0.228 0.000 1.116 279 S CA -0.380 57.962 58.200 0.236 0.000 0.992 279 S CB 1.182 64.503 63.200 0.201 0.000 1.028 279 S HN 0.999 nan 8.310 nan 0.000 0.484 280 V N 3.725 123.767 119.914 0.214 0.000 2.459 280 V HA 0.884 5.004 4.120 -0.000 0.000 0.295 280 V C 0.286 176.455 176.094 0.124 0.000 1.029 280 V CA -0.471 61.941 62.300 0.187 0.000 0.874 280 V CB 1.140 33.075 31.823 0.186 0.000 0.985 280 V HN 1.044 nan 8.190 nan 0.000 0.438 281 A N 3.561 126.444 122.820 0.104 0.000 2.401 281 A HA 0.785 5.105 4.320 -0.000 0.000 0.310 281 A C -0.600 177.023 177.584 0.064 0.000 1.075 281 A CA -0.676 51.407 52.037 0.077 0.000 0.746 281 A CB 1.487 20.533 19.000 0.076 0.000 1.277 281 A HN 0.836 nan 8.150 nan 0.000 0.425 282 E N 1.102 121.330 120.200 0.046 0.000 2.266 282 E HA 0.500 4.850 4.350 -0.000 0.000 0.277 282 E C -1.035 175.572 176.600 0.011 0.000 1.018 282 E CA -0.495 55.928 56.400 0.039 0.000 0.840 282 E CB 1.205 30.923 29.700 0.030 0.000 1.082 282 E HN 0.404 nan 8.360 nan 0.000 0.395 283 V N 3.730 123.650 119.914 0.009 0.000 2.432 283 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 283 V C 0.386 176.423 176.094 -0.095 0.000 1.046 283 V CA -0.431 61.828 62.300 -0.069 0.000 0.945 283 V CB 0.707 32.463 31.823 -0.111 0.000 0.992 283 V HN 0.849 nan 8.190 nan 0.000 0.471 284 A N 5.393 128.140 122.820 -0.122 0.000 2.546 284 A HA 0.360 4.679 4.320 -0.000 0.000 0.243 284 A C 1.232 178.742 177.584 -0.123 0.000 1.063 284 A CA 0.507 52.480 52.037 -0.107 0.000 0.757 284 A CB -0.201 18.726 19.000 -0.122 0.000 0.991 284 A HN 1.037 nan 8.150 nan 0.000 0.503 285 K N 0.085 120.439 120.400 -0.077 0.000 5.642 285 K HA -0.253 4.067 4.320 -0.000 0.000 0.459 285 K C 1.253 177.818 176.600 -0.058 0.000 0.362 285 K CA 1.875 58.123 56.287 -0.064 0.000 1.950 285 K CB -1.658 30.791 32.500 -0.085 0.000 0.644 285 K HN 0.552 nan 8.250 nan 0.000 0.651 286 L N 1.122 122.262 121.223 -0.139 0.000 2.109 286 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 286 L C 0.958 177.855 176.870 0.045 0.000 1.086 286 L CA 1.539 56.280 54.840 -0.165 0.000 0.760 286 L CB -0.207 41.455 42.059 -0.661 0.000 0.910 286 L HN 0.273 nan 8.230 nan 0.000 0.437 287 K N -2.643 117.777 120.400 0.034 0.000 3.391 287 K HA -0.192 4.128 4.320 -0.000 0.000 0.307 287 K C -0.721 176.036 176.600 0.260 0.000 1.304 287 K CA 0.313 56.670 56.287 0.117 0.000 0.904 287 K CB -1.571 30.992 32.500 0.106 0.000 1.293 287 K HN 0.163 nan 8.250 nan 0.000 0.470 288 W N 1.184 122.442 121.300 -0.070 0.000 2.123 288 W HA 0.256 4.916 4.660 -0.000 0.000 0.351 288 W C 0.966 177.450 176.519 -0.059 0.000 1.292 288 W CA -0.250 57.046 57.345 -0.081 0.000 1.263 288 W CB 0.139 29.519 29.460 -0.134 0.000 1.165 288 W HN -0.085 nan 8.180 nan 0.000 0.590 289 R N 0.286 120.889 120.500 0.171 0.000 2.589 289 R HA 0.635 4.975 4.340 -0.000 0.000 0.293 289 R C -1.157 175.196 176.300 0.088 0.000 0.963 289 R CA -0.879 55.282 56.100 0.101 0.000 0.905 289 R CB 1.513 31.852 30.300 0.064 0.000 1.144 289 R HN 0.179 nan 8.270 nan 0.000 0.459 290 V N 3.608 123.573 119.914 0.085 0.000 2.417 290 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 290 V C -0.690 175.464 176.094 0.100 0.000 1.024 290 V CA -0.749 61.596 62.300 0.075 0.000 0.861 290 V CB 1.976 33.836 31.823 0.063 0.000 0.985 290 V HN 0.435 nan 8.190 nan 0.000 0.436 291 V N 6.153 126.131 119.914 0.108 0.000 2.384 291 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 291 V C 0.052 176.234 176.094 0.147 0.000 1.020 291 V CA -0.414 61.992 62.300 0.178 0.000 0.850 291 V CB 1.624 33.605 31.823 0.263 0.000 0.987 291 V HN 0.613 nan 8.190 nan 0.000 0.436 295 P HA 0.128 nan 4.420 nan 0.000 0.265 295 P C 0.573 177.691 177.300 -0.303 0.000 1.193 295 P CA 0.125 62.842 63.100 -0.638 0.000 0.765 295 P CB 0.729 32.107 31.700 -0.538 0.000 0.823 296 K N 2.899 123.104 120.400 -0.326 0.000 2.063 296 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 296 K C 1.599 178.245 176.600 0.076 0.000 1.048 296 K CA 1.549 57.780 56.287 -0.094 0.000 0.928 296 K CB -0.222 32.175 32.500 -0.171 0.000 0.713 296 K HN 0.502 nan 8.250 nan 0.000 0.442 297 H N 0.438 119.453 119.070 -0.091 0.000 2.387 297 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 297 H C 1.974 177.311 175.328 0.014 0.000 1.090 297 H CA 1.686 57.705 56.048 -0.050 0.000 1.332 297 H CB -0.146 29.564 29.762 -0.088 0.000 1.386 297 H HN 0.503 nan 8.280 nan 0.000 0.516 298 E N 0.676 120.934 120.200 0.096 0.000 2.072 298 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 298 E C 2.168 178.792 176.600 0.041 0.000 0.985 298 E CA 0.544 56.971 56.400 0.045 0.000 0.801 298 E CB -0.056 29.642 29.700 -0.005 0.000 0.750 298 E HN 0.336 nan 8.360 nan 0.000 0.452 299 L N -0.039 121.207 121.223 0.039 0.000 2.017 299 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 299 L C 2.486 179.323 176.870 -0.055 0.000 1.073 299 L CA 1.145 55.966 54.840 -0.031 0.000 0.745 299 L CB -0.488 41.515 42.059 -0.093 0.000 0.894 299 L HN 0.175 nan 8.230 nan 0.000 0.432 300 F N 0.065 119.967 119.950 -0.080 0.000 2.102 300 F HA -0.232 4.294 4.527 -0.000 0.000 0.298 300 F C 2.647 178.418 175.800 -0.048 0.000 1.105 300 F CA 1.259 59.218 58.000 -0.067 0.000 1.239 300 F CB -1.077 37.903 39.000 -0.035 0.000 0.991 300 F HN 0.018 nan 8.300 nan 0.000 0.474 301 A N -0.163 122.744 122.820 0.144 0.000 1.884 301 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 301 A C 2.391 179.982 177.584 0.013 0.000 1.197 301 A CA 2.584 54.656 52.037 0.058 0.000 0.637 301 A CB -1.283 17.739 19.000 0.037 0.000 0.827 301 A HN 0.382 nan 8.150 nan 0.000 0.450 302 S N -0.368 115.326 115.700 -0.010 0.000 2.349 302 S HA -0.022 4.448 4.470 -0.000 0.000 0.216 302 S C 1.215 175.784 174.600 -0.052 0.000 1.033 302 S CA 0.631 58.811 58.200 -0.033 0.000 1.021 302 S CB -0.642 62.532 63.200 -0.044 0.000 0.968 302 S HN 0.459 nan 8.310 nan 0.000 0.426 303 L N 0.000 121.167 121.223 -0.093 0.000 2.949 303 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 303 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 303 L CB 0.000 41.928 42.059 -0.219 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502