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 1jov_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTTLLKTLT PELHLVQHND IPVLHLKHAV GTAKISLQGA QLISWKPQNA DATA SEQUENCE KQDVLWLSEV EPFKNGNAIR GGVPICYPWF GGVKQPAHGT ARIRLWQLSH DATA SEQUENCE YYISVHKVRL EFELFSDLNI IEAKVSMVFT DKCHLTFTHY GEESAQAALH DATA SEQUENCE TYFNIGDINQ VEVQGLPETc FNSLNQQQEN VPSPRHISEN VDcIYSAENM DATA SEQUENCE QNQILDKSFN RTIALHHHNA SQFVLWNPWH KKTSGMSETG YQKMLCLETA DATA SEQUENCE RIHHLLEFGE SLSVEISLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 2.668 123.035 120.400 -0.055 0.000 2.206 2 K HA 0.761 5.080 4.320 -0.001 0.000 0.264 2 K C -0.150 176.352 176.600 -0.164 0.000 0.967 2 K CA -0.041 56.194 56.287 -0.088 0.000 0.844 2 K CB 1.921 34.388 32.500 -0.055 0.000 1.099 2 K HN 0.309 nan 8.250 nan 0.000 0.441 3 T N -1.709 112.721 114.554 -0.206 0.000 2.893 3 T HA 0.691 5.040 4.350 -0.001 0.000 0.291 3 T C -0.484 174.099 174.700 -0.195 0.000 1.028 3 T CA -0.817 61.103 62.100 -0.300 0.000 0.995 3 T CB 1.902 70.492 68.868 -0.462 0.000 1.051 3 T HN 0.392 nan 8.240 nan 0.000 0.470 4 T N 1.512 115.960 114.554 -0.177 0.000 2.932 4 T HA 0.493 4.843 4.350 -0.001 0.000 0.318 4 T C -1.533 173.087 174.700 -0.134 0.000 1.265 4 T CA -0.725 61.294 62.100 -0.134 0.000 1.036 4 T CB 1.433 70.244 68.868 -0.094 0.000 1.209 4 T HN 0.799 nan 8.240 nan 0.000 0.484 5 L N 5.343 126.488 121.223 -0.131 0.000 2.418 5 L HA 0.425 4.765 4.340 -0.001 0.000 0.274 5 L C 0.449 177.258 176.870 -0.103 0.000 1.135 5 L CA 0.426 55.183 54.840 -0.138 0.000 0.870 5 L CB 0.004 41.971 42.059 -0.154 0.000 1.154 5 L HN 0.793 nan 8.230 nan 0.000 0.462 6 L N 3.158 124.328 121.223 -0.087 0.000 2.388 6 L HA 0.308 4.647 4.340 -0.001 0.000 0.209 6 L C 0.211 177.049 176.870 -0.053 0.000 1.061 6 L CA 0.112 54.920 54.840 -0.054 0.000 0.834 6 L CB -0.028 42.016 42.059 -0.024 0.000 1.029 6 L HN 0.594 nan 8.230 nan 0.000 0.473 7 K N -0.620 119.739 120.400 -0.068 0.000 2.600 7 K HA 0.223 4.543 4.320 -0.001 0.000 0.262 7 K C -1.230 175.319 176.600 -0.084 0.000 0.935 7 K CA -0.096 56.152 56.287 -0.064 0.000 0.866 7 K CB 1.505 33.989 32.500 -0.026 0.000 1.354 7 K HN -0.286 nan 8.250 nan 0.000 0.419 8 T N 5.451 119.938 114.554 -0.112 0.000 2.891 8 T HA 0.221 4.570 4.350 -0.001 0.000 0.315 8 T C 0.941 175.622 174.700 -0.032 0.000 1.054 8 T CA -0.325 61.698 62.100 -0.128 0.000 0.958 8 T CB 0.214 68.963 68.868 -0.197 0.000 1.008 8 T HN 0.379 nan 8.240 nan 0.000 0.521 9 L N 2.720 123.932 121.223 -0.018 0.000 2.049 9 L HA 0.164 4.504 4.340 -0.001 0.000 0.203 9 L C 1.794 178.653 176.870 -0.019 0.000 1.074 9 L CA 1.020 55.811 54.840 -0.082 0.000 0.749 9 L CB -0.595 41.262 42.059 -0.336 0.000 0.907 9 L HN 0.695 nan 8.230 nan 0.000 0.439 10 T N -6.200 108.356 114.554 0.004 0.000 2.838 10 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 10 T C -2.371 172.395 174.700 0.110 0.000 1.113 10 T CA -1.707 60.425 62.100 0.053 0.000 1.008 10 T CB 1.437 70.333 68.868 0.046 0.000 1.259 10 T HN -0.295 nan 8.240 nan 0.000 0.520 11 P HA 0.045 nan 4.420 nan 0.000 0.221 11 P C 0.759 178.089 177.300 0.051 0.000 1.145 11 P CA 1.009 64.189 63.100 0.132 0.000 0.795 11 P CB 0.070 31.806 31.700 0.060 0.000 0.775 12 E N -1.848 118.335 120.200 -0.028 0.000 2.481 12 E HA 0.154 4.503 4.350 -0.001 0.000 0.198 12 E C -0.107 176.360 176.600 -0.221 0.000 1.027 12 E CA -0.115 56.219 56.400 -0.110 0.000 0.900 12 E CB 0.260 29.969 29.700 0.015 0.000 0.993 12 E HN 0.060 nan 8.360 nan 0.000 0.482 13 L N 1.044 122.149 121.223 -0.196 0.000 2.491 13 L HA 0.326 4.665 4.340 -0.001 0.000 0.267 13 L C -1.568 175.307 176.870 0.008 0.000 0.971 13 L CA -0.420 54.321 54.840 -0.165 0.000 0.857 13 L CB 0.973 42.914 42.059 -0.197 0.000 1.226 13 L HN -0.045 nan 8.230 nan 0.000 0.408 14 H N 3.876 122.910 119.070 -0.061 0.000 2.622 14 H HA 0.622 5.178 4.556 -0.001 0.000 0.363 14 H C -1.290 173.990 175.328 -0.081 0.000 1.151 14 H CA -1.220 54.776 56.048 -0.087 0.000 1.184 14 H CB 2.797 32.492 29.762 -0.111 0.000 1.643 14 H HN 0.457 nan 8.280 nan 0.000 0.531 15 L N 3.116 124.361 121.223 0.037 0.000 2.287 15 L HA 0.402 4.742 4.340 -0.001 0.000 0.287 15 L C -1.306 175.532 176.870 -0.052 0.000 1.022 15 L CA -0.457 54.390 54.840 0.012 0.000 0.814 15 L CB 0.958 43.029 42.059 0.020 0.000 1.217 15 L HN 0.405 nan 8.230 nan 0.000 0.420 16 V N 4.473 124.346 119.914 -0.068 0.000 2.588 16 V HA 0.412 4.531 4.120 -0.001 0.000 0.304 16 V C -0.379 175.734 176.094 0.032 0.000 1.042 16 V CA -0.743 61.474 62.300 -0.138 0.000 0.877 16 V CB 1.679 33.222 31.823 -0.467 0.000 0.996 16 V HN 0.770 nan 8.190 nan 0.000 0.425 17 Q N 3.419 123.202 119.800 -0.028 0.000 2.288 17 Q HA 0.259 4.598 4.340 -0.001 0.000 0.258 17 Q C -0.566 175.407 176.000 -0.046 0.000 0.957 17 Q CA 0.201 56.011 55.803 0.011 0.000 0.919 17 Q CB 0.488 29.212 28.738 -0.024 0.000 1.185 17 Q HN 0.773 nan 8.270 nan 0.000 0.408 18 H N 5.163 124.111 119.070 -0.203 0.000 2.673 18 H HA 0.164 4.719 4.556 -0.001 0.000 0.293 18 H C 0.353 175.550 175.328 -0.218 0.000 1.065 18 H CA -0.561 55.270 56.048 -0.361 0.000 1.236 18 H CB 0.903 30.121 29.762 -0.907 0.000 1.389 18 H HN 0.901 nan 8.280 nan 0.000 0.481 19 N N 2.424 121.107 118.700 -0.029 0.000 1.629 19 N HA -0.299 4.441 4.740 -0.001 0.000 0.153 19 N C 0.652 176.195 175.510 0.056 0.000 0.652 19 N CA 2.291 55.365 53.050 0.039 0.000 1.156 19 N CB -0.858 37.700 38.487 0.119 0.000 1.324 19 N HN 0.568 nan 8.380 nan 0.000 0.449 20 D N 0.059 120.519 120.400 0.100 0.000 2.333 20 D HA 0.288 4.928 4.640 -0.001 0.000 0.208 20 D C 0.178 176.536 176.300 0.097 0.000 0.984 20 D CA 0.541 54.594 54.000 0.090 0.000 0.873 20 D CB 0.130 40.989 40.800 0.098 0.000 0.935 20 D HN 0.454 nan 8.370 nan 0.000 0.521 21 I N 1.940 122.584 120.570 0.123 0.000 2.404 21 I HA 0.234 4.404 4.170 -0.001 0.000 0.293 21 I C -2.388 173.782 176.117 0.088 0.000 0.992 21 I CA -2.417 58.958 61.300 0.125 0.000 1.149 21 I CB 2.390 40.517 38.000 0.211 0.000 1.315 21 I HN -0.321 nan 8.210 nan 0.000 0.446 22 P HA 0.218 nan 4.420 nan 0.000 0.280 22 P C -0.979 176.368 177.300 0.079 0.000 1.244 22 P CA -0.232 62.919 63.100 0.084 0.000 0.784 22 P CB 1.187 32.939 31.700 0.087 0.000 0.913 23 V N 4.742 124.713 119.914 0.096 0.000 2.577 23 V HA 0.288 4.407 4.120 -0.001 0.000 0.303 23 V C 0.296 176.505 176.094 0.192 0.000 1.042 23 V CA -0.760 61.587 62.300 0.079 0.000 0.872 23 V CB 1.824 33.578 31.823 -0.116 0.000 0.998 23 V HN 0.392 nan 8.190 nan 0.000 0.423 24 L N 4.789 126.112 121.223 0.167 0.000 2.380 24 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 24 L C 0.075 177.097 176.870 0.253 0.000 1.138 24 L CA -0.135 54.818 54.840 0.188 0.000 0.832 24 L CB 0.318 42.475 42.059 0.164 0.000 1.124 24 L HN 0.625 nan 8.230 nan 0.000 0.454 25 H N 4.019 123.086 119.070 -0.006 0.000 2.511 25 H HA 0.337 4.893 4.556 -0.001 0.000 0.328 25 H C -0.901 174.345 175.328 -0.136 0.000 1.044 25 H CA -0.972 55.045 56.048 -0.051 0.000 1.212 25 H CB 2.384 32.132 29.762 -0.024 0.000 1.428 25 H HN 0.268 nan 8.280 nan 0.000 0.483 26 L N 4.086 125.264 121.223 -0.075 0.000 2.296 26 L HA 0.338 4.678 4.340 -0.001 0.000 0.286 26 L C -0.789 176.005 176.870 -0.128 0.000 1.023 26 L CA -0.393 54.357 54.840 -0.151 0.000 0.812 26 L CB 0.908 42.808 42.059 -0.264 0.000 1.223 26 L HN 0.493 nan 8.230 nan 0.000 0.421 27 K N 4.270 124.604 120.400 -0.109 0.000 2.579 27 K HA 0.447 4.766 4.320 -0.001 0.000 0.250 27 K C -1.568 175.042 176.600 0.016 0.000 0.952 27 K CA -0.692 55.560 56.287 -0.057 0.000 0.857 27 K CB 1.569 34.020 32.500 -0.082 0.000 1.123 27 K HN 0.744 nan 8.250 nan 0.000 0.433 28 H N 0.055 119.079 119.070 -0.076 0.000 2.990 28 H HA 0.410 4.966 4.556 -0.001 0.000 0.343 28 H C 0.622 175.938 175.328 -0.020 0.000 1.270 28 H CA 0.029 56.046 56.048 -0.051 0.000 1.118 28 H CB 1.781 31.517 29.762 -0.044 0.000 1.861 28 H HN 0.475 nan 8.280 nan 0.000 0.544 29 A N 1.023 123.580 122.820 -0.439 0.000 1.948 29 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 29 A C 2.139 179.785 177.584 0.104 0.000 1.177 29 A CA 2.603 54.536 52.037 -0.174 0.000 0.636 29 A CB -1.328 17.503 19.000 -0.281 0.000 0.815 29 A HN 0.752 nan 8.150 nan 0.000 0.449 30 V N -3.792 116.363 119.914 0.401 0.000 3.078 30 V HA 0.446 4.565 4.120 -0.001 0.000 0.265 30 V C 1.186 177.427 176.094 0.246 0.000 1.122 30 V CA 0.937 63.448 62.300 0.351 0.000 1.141 30 V CB -1.408 30.667 31.823 0.420 0.000 0.735 30 V HN 1.670 nan 8.190 nan 0.000 0.498 31 G N 0.095 108.997 108.800 0.169 0.000 2.270 31 G HA2 0.308 4.268 3.960 -0.001 0.000 0.268 31 G HA3 0.308 4.268 3.960 -0.001 0.000 0.268 31 G C -0.310 174.609 174.900 0.031 0.000 1.312 31 G CA 0.090 45.231 45.100 0.069 0.000 1.050 31 G HN 1.275 nan 8.290 nan 0.000 0.474 32 T N -2.216 112.325 114.554 -0.020 0.000 2.916 32 T HA 1.029 5.378 4.350 -0.001 0.000 0.292 32 T C -0.174 174.505 174.700 -0.036 0.000 1.055 32 T CA 0.501 62.567 62.100 -0.056 0.000 1.009 32 T CB 1.817 70.642 68.868 -0.071 0.000 1.118 32 T HN 2.527 nan 8.240 nan 0.000 0.497 33 A N 1.388 124.138 122.820 -0.116 0.000 2.612 33 A HA 0.821 5.140 4.320 -0.001 0.000 0.293 33 A C -1.458 176.052 177.584 -0.124 0.000 1.075 33 A CA -1.110 50.877 52.037 -0.084 0.000 0.680 33 A CB 1.566 20.366 19.000 -0.335 0.000 1.279 33 A HN 0.845 nan 8.150 nan 0.000 0.411 34 K N 0.375 120.728 120.400 -0.077 0.000 2.482 34 K HA 0.655 4.975 4.320 -0.001 0.000 0.251 34 K C -1.875 174.697 176.600 -0.047 0.000 0.936 34 K CA -0.444 55.768 56.287 -0.126 0.000 0.791 34 K CB 2.225 34.571 32.500 -0.256 0.000 1.213 34 K HN 0.475 nan 8.250 nan 0.000 0.428 35 I N 1.354 121.909 120.570 -0.025 0.000 2.468 35 I HA 0.127 4.296 4.170 -0.001 0.000 0.285 35 I C 0.005 176.066 176.117 -0.093 0.000 1.039 35 I CA -0.384 60.877 61.300 -0.065 0.000 1.074 35 I CB 1.961 39.940 38.000 -0.037 0.000 1.228 35 I HN 0.446 nan 8.210 nan 0.000 0.436 36 S N 5.708 121.332 115.700 -0.126 0.000 2.531 36 S HA 0.335 4.804 4.470 -0.001 0.000 0.279 36 S C 1.231 175.751 174.600 -0.134 0.000 1.305 36 S CA -0.366 57.788 58.200 -0.076 0.000 1.058 36 S CB 0.501 63.681 63.200 -0.032 0.000 0.899 36 S HN 0.643 nan 8.310 nan 0.000 0.493 37 L N 3.077 124.289 121.223 -0.018 0.000 2.291 37 L HA 0.040 4.379 4.340 -0.001 0.000 0.214 37 L C 1.702 178.612 176.870 0.067 0.000 1.120 37 L CA 0.634 55.495 54.840 0.036 0.000 0.799 37 L CB -0.352 41.805 42.059 0.163 0.000 0.925 37 L HN 0.747 nan 8.230 nan 0.000 0.446 38 Q N 0.621 120.455 119.800 0.056 0.000 2.281 38 Q HA 0.211 4.550 4.340 -0.001 0.000 0.267 38 Q C 0.936 176.923 176.000 -0.022 0.000 1.053 38 Q CA 0.653 56.514 55.803 0.096 0.000 0.905 38 Q CB 0.621 29.412 28.738 0.089 0.000 1.195 38 Q HN 0.353 nan 8.270 nan 0.000 0.398 39 G N 3.269 112.090 108.800 0.036 0.000 2.155 39 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.257 39 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.257 39 G C 0.524 174.878 174.900 -0.909 0.000 0.983 39 G CA 0.151 45.116 45.100 -0.224 0.000 0.676 39 G HN 1.804 nan 8.290 nan 0.000 0.528 40 A N -1.268 120.887 122.820 -1.110 0.000 2.462 40 A HA -0.152 4.168 4.320 -0.001 0.000 0.294 40 A C 0.600 177.667 177.584 -0.862 0.000 1.461 40 A CA 2.443 53.742 52.037 -1.231 0.000 0.765 40 A CB -1.324 16.605 19.000 -1.786 0.000 1.071 40 A HN 1.770 nan 8.150 nan 0.000 0.401 41 Q N -0.270 119.205 119.800 -0.543 0.000 2.430 41 Q HA 0.528 4.867 4.340 -0.001 0.000 0.245 41 Q C -0.150 175.708 176.000 -0.236 0.000 1.021 41 Q CA -0.961 54.637 55.803 -0.342 0.000 0.867 41 Q CB 0.531 29.127 28.738 -0.237 0.000 1.210 41 Q HN 0.805 nan 8.270 nan 0.000 0.487 42 L N 6.237 127.350 121.223 -0.185 0.000 2.615 42 L HA -0.013 4.326 4.340 -0.001 0.000 0.271 42 L C 0.302 177.156 176.870 -0.026 0.000 1.183 42 L CA 1.043 55.851 54.840 -0.054 0.000 0.933 42 L CB 0.302 42.364 42.059 0.006 0.000 1.199 42 L HN 0.802 nan 8.230 nan 0.000 0.487 43 I N 0.834 121.391 120.570 -0.022 0.000 4.057 43 I HA 0.372 4.541 4.170 -0.001 0.000 0.334 43 I C 0.519 176.642 176.117 0.010 0.000 1.308 43 I CA -0.027 61.258 61.300 -0.026 0.000 1.125 43 I CB 0.229 38.196 38.000 -0.054 0.000 1.034 43 I HN 0.573 nan 8.210 nan 0.000 0.401 44 S N 0.453 116.188 115.700 0.058 0.000 2.533 44 S HA 0.557 5.026 4.470 -0.001 0.000 0.271 44 S C -2.484 172.258 174.600 0.238 0.000 1.143 44 S CA -0.359 57.895 58.200 0.090 0.000 0.891 44 S CB 1.681 64.875 63.200 -0.010 0.000 1.105 44 S HN 0.368 nan 8.310 nan 0.000 0.468 45 W N 5.139 126.470 121.300 0.051 0.000 3.216 45 W HA 0.563 5.222 4.660 -0.002 0.000 0.335 45 W C -1.732 174.834 176.519 0.078 0.000 1.077 45 W CA -0.518 56.884 57.345 0.094 0.000 1.252 45 W CB 0.913 30.501 29.460 0.214 0.000 1.312 45 W HN 0.673 nan 8.180 nan 0.000 0.446 46 K N 8.365 128.503 120.400 -0.437 0.000 2.575 46 K HA 0.408 4.727 4.320 -0.001 0.000 0.236 46 K C -2.458 173.801 176.600 -0.568 0.000 0.976 46 K CA -1.758 54.225 56.287 -0.507 0.000 0.985 46 K CB 1.520 33.876 32.500 -0.240 0.000 1.198 46 K HN 0.055 nan 8.250 nan 0.000 0.464 47 P HA -0.011 nan 4.420 nan 0.000 0.272 47 P C -0.797 176.396 177.300 -0.179 0.000 1.240 47 P CA -0.421 62.449 63.100 -0.383 0.000 0.791 47 P CB 0.599 32.081 31.700 -0.363 0.000 0.978 48 Q N 1.952 121.729 119.800 -0.039 0.000 2.269 48 Q HA -0.036 4.303 4.340 -0.001 0.000 0.300 48 Q C 0.523 176.494 176.000 -0.048 0.000 1.070 48 Q CA 1.240 57.028 55.803 -0.024 0.000 0.957 48 Q CB -0.693 28.064 28.738 0.032 0.000 1.131 48 Q HN 0.364 nan 8.270 nan 0.000 0.377 49 N N 0.267 118.930 118.700 -0.062 0.000 2.980 49 N HA -0.193 4.547 4.740 -0.001 0.000 0.219 49 N C -0.885 174.572 175.510 -0.088 0.000 0.883 49 N CA 1.052 54.066 53.050 -0.061 0.000 1.018 49 N CB -1.609 36.857 38.487 -0.036 0.000 1.041 49 N HN 0.645 nan 8.380 nan 0.000 0.592 50 A N 1.043 123.786 122.820 -0.127 0.000 2.477 50 A HA 0.279 4.598 4.320 -0.001 0.000 0.246 50 A C 1.256 178.743 177.584 -0.163 0.000 1.078 50 A CA 0.369 52.310 52.037 -0.159 0.000 0.770 50 A CB 0.414 19.272 19.000 -0.236 0.000 1.011 50 A HN 0.267 nan 8.150 nan 0.000 0.494 51 K N 0.262 120.556 120.400 -0.177 0.000 2.314 51 K HA 0.049 4.368 4.320 -0.001 0.000 0.198 51 K C 0.094 176.538 176.600 -0.261 0.000 1.045 51 K CA 0.711 56.882 56.287 -0.194 0.000 0.988 51 K CB 0.164 32.550 32.500 -0.189 0.000 0.783 51 K HN 0.710 nan 8.250 nan 0.000 0.484 52 Q N 0.628 120.236 119.800 -0.320 0.000 2.397 52 Q HA 0.131 4.471 4.340 -0.001 0.000 0.275 52 Q C -1.214 174.666 176.000 -0.199 0.000 1.090 52 Q CA -0.700 54.893 55.803 -0.350 0.000 0.809 52 Q CB 1.764 30.038 28.738 -0.774 0.000 1.362 52 Q HN 0.024 nan 8.270 nan 0.000 0.431 53 D N 0.681 121.015 120.400 -0.111 0.000 2.506 53 D HA -0.043 4.596 4.640 -0.001 0.000 0.234 53 D C 0.876 177.196 176.300 0.035 0.000 1.143 53 D CA 0.346 54.316 54.000 -0.050 0.000 0.871 53 D CB 1.266 42.072 40.800 0.012 0.000 1.190 53 D HN 0.237 nan 8.370 nan 0.000 0.459 54 V N 3.840 123.773 119.914 0.033 0.000 2.548 54 V HA -0.069 4.051 4.120 -0.001 0.000 0.249 54 V C 1.172 177.475 176.094 0.349 0.000 1.055 54 V CA 0.932 63.352 62.300 0.201 0.000 1.065 54 V CB -0.249 31.711 31.823 0.228 0.000 0.681 54 V HN 0.415 nan 8.190 nan 0.000 0.462 55 L N -1.745 119.651 121.223 0.289 0.000 2.334 55 L HA 0.421 4.760 4.340 -0.001 0.000 0.272 55 L C -0.735 176.317 176.870 0.303 0.000 1.020 55 L CA -0.559 54.447 54.840 0.277 0.000 0.812 55 L CB 1.680 43.867 42.059 0.212 0.000 1.264 55 L HN 0.326 nan 8.230 nan 0.000 0.439 56 W N 3.346 124.719 121.300 0.123 0.000 2.496 56 W HA 0.620 5.280 4.660 -0.000 0.000 0.327 56 W C -1.525 174.985 176.519 -0.016 0.000 1.086 56 W CA -0.690 56.708 57.345 0.089 0.000 1.222 56 W CB 1.376 30.923 29.460 0.145 0.000 1.304 56 W HN 0.237 nan 8.180 nan 0.000 0.547 57 L N 5.856 126.630 121.223 -0.749 0.000 2.410 57 L HA 0.431 4.771 4.340 -0.001 0.000 0.270 57 L C -0.128 175.886 176.870 -1.426 0.000 0.983 57 L CA -0.439 53.880 54.840 -0.867 0.000 0.822 57 L CB 1.847 43.649 42.059 -0.428 0.000 1.285 57 L HN 0.407 nan 8.230 nan 0.000 0.409 58 S N 2.822 117.662 115.700 -1.434 0.000 2.546 58 S HA 0.041 4.510 4.470 -0.001 0.000 0.290 58 S C 1.276 175.569 174.600 -0.510 0.000 1.290 58 S CA 0.356 57.958 58.200 -0.997 0.000 1.069 58 S CB 0.334 63.258 63.200 -0.459 0.000 0.846 58 S HN 0.800 nan 8.310 nan 0.000 0.495 59 E N 3.888 123.898 120.200 -0.318 0.000 2.409 59 E HA -0.103 4.247 4.350 -0.001 0.000 0.198 59 E C 1.125 177.674 176.600 -0.086 0.000 1.024 59 E CA 1.138 57.446 56.400 -0.154 0.000 0.861 59 E CB -0.451 29.207 29.700 -0.070 0.000 0.788 59 E HN 0.609 nan 8.360 nan 0.000 0.521 60 V N -0.652 119.207 119.914 -0.092 0.000 3.121 60 V HA 0.256 4.375 4.120 -0.001 0.000 0.344 60 V C 0.280 176.322 176.094 -0.087 0.000 1.390 60 V CA -0.635 61.634 62.300 -0.051 0.000 1.177 60 V CB -0.339 31.477 31.823 -0.013 0.000 1.163 60 V HN -0.063 nan 8.190 nan 0.000 0.484 61 E N 3.520 123.618 120.200 -0.171 0.000 2.415 61 E HA 0.190 4.539 4.350 -0.001 0.000 0.260 61 E C -1.199 175.291 176.600 -0.184 0.000 1.016 61 E CA -1.664 54.561 56.400 -0.291 0.000 0.924 61 E CB 1.233 30.589 29.700 -0.574 0.000 0.961 61 E HN 0.339 nan 8.360 nan 0.000 0.459 62 P HA -0.024 nan 4.420 nan 0.000 0.229 62 P C -0.327 177.048 177.300 0.125 0.000 1.160 62 P CA 0.152 63.249 63.100 -0.005 0.000 0.777 62 P CB -0.111 31.581 31.700 -0.013 0.000 0.814 63 F N -1.007 118.934 119.950 -0.015 0.000 2.907 63 F HA -0.230 4.296 4.527 -0.001 0.000 0.244 63 F C 0.671 176.480 175.800 0.014 0.000 1.007 63 F CA 0.393 58.392 58.000 -0.002 0.000 0.872 63 F CB -1.965 37.051 39.000 0.027 0.000 0.767 63 F HN -0.021 nan 8.300 nan 0.000 0.837 64 K N 1.379 121.848 120.400 0.115 0.000 2.213 64 K HA 0.398 4.717 4.320 -0.001 0.000 0.270 64 K C -0.068 176.578 176.600 0.076 0.000 1.002 64 K CA -0.754 55.587 56.287 0.089 0.000 0.868 64 K CB 0.749 33.280 32.500 0.051 0.000 1.093 64 K HN 0.108 nan 8.250 nan 0.000 0.454 65 N N 2.958 121.709 118.700 0.084 0.000 2.411 65 N HA 0.123 4.862 4.740 -0.001 0.000 0.261 65 N C 0.753 176.301 175.510 0.063 0.000 1.248 65 N CA 1.938 55.035 53.050 0.079 0.000 0.885 65 N CB 0.385 38.918 38.487 0.078 0.000 1.062 65 N HN 0.797 nan 8.380 nan 0.000 0.471 66 G N 2.403 111.241 108.800 0.062 0.000 2.176 66 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 66 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 66 G C 0.023 174.946 174.900 0.037 0.000 0.979 66 G CA 0.090 45.222 45.100 0.053 0.000 0.641 66 G HN 0.781 nan 8.290 nan 0.000 0.530 67 N N 0.708 119.422 118.700 0.023 0.000 2.417 67 N HA 0.596 5.335 4.740 -0.001 0.000 0.274 67 N C 0.451 175.944 175.510 -0.028 0.000 0.987 67 N CA 0.221 53.272 53.050 0.002 0.000 0.912 67 N CB 1.293 39.779 38.487 -0.002 0.000 1.177 67 N HN 0.596 nan 8.380 nan 0.000 0.490 68 A N 4.482 127.282 122.820 -0.033 0.000 2.546 68 A HA 0.152 4.471 4.320 -0.001 0.000 0.243 68 A C 0.566 178.082 177.584 -0.114 0.000 1.063 68 A CA 0.118 52.118 52.037 -0.062 0.000 0.757 68 A CB -0.107 18.860 19.000 -0.054 0.000 0.991 68 A HN 0.732 nan 8.150 nan 0.000 0.503 69 I N 1.803 122.275 120.570 -0.163 0.000 2.496 69 I HA 0.173 4.342 4.170 -0.001 0.000 0.285 69 I C 0.941 176.894 176.117 -0.272 0.000 1.080 69 I CA -0.148 60.987 61.300 -0.275 0.000 1.404 69 I CB 0.810 38.617 38.000 -0.321 0.000 1.403 69 I HN 0.663 nan 8.210 nan 0.000 0.539 70 R N 5.208 125.522 120.500 -0.310 0.000 2.419 70 R HA 0.593 4.933 4.340 -0.001 0.000 0.305 70 R C -0.301 175.680 176.300 -0.531 0.000 1.242 70 R CA 0.185 56.110 56.100 -0.292 0.000 1.105 70 R CB -0.149 30.085 30.300 -0.110 0.000 1.116 70 R HN 0.878 nan 8.270 nan 0.000 0.523 71 G N 0.741 109.024 108.800 -0.862 0.000 2.361 71 G HA2 0.384 4.343 3.960 -0.001 0.000 0.331 71 G HA3 0.384 4.343 3.960 -0.001 0.000 0.331 71 G C 0.081 174.781 174.900 -0.333 0.000 1.324 71 G CA -0.281 44.328 45.100 -0.820 0.000 0.984 71 G HN 1.040 nan 8.290 nan 0.000 0.586 72 G N -1.956 106.820 108.800 -0.041 0.000 2.528 72 G HA2 0.153 4.113 3.960 -0.001 0.000 0.262 72 G HA3 0.153 4.113 3.960 -0.001 0.000 0.262 72 G C 0.129 175.107 174.900 0.130 0.000 1.200 72 G CA 0.821 45.943 45.100 0.036 0.000 0.951 72 G HN 2.038 nan 8.290 nan 0.000 0.566 73 V N 2.461 122.397 119.914 0.038 0.000 2.313 73 V HA 0.431 4.551 4.120 -0.001 0.000 0.262 73 V C -2.131 173.949 176.094 -0.023 0.000 1.011 73 V CA -0.763 61.560 62.300 0.039 0.000 0.858 73 V CB 1.268 33.079 31.823 -0.021 0.000 1.104 73 V HN 0.559 nan 8.190 nan 0.000 0.456 74 P HA 0.189 nan 4.420 nan 0.000 0.268 74 P C -0.385 176.851 177.300 -0.108 0.000 1.205 74 P CA -0.006 63.041 63.100 -0.089 0.000 0.771 74 P CB 0.652 32.275 31.700 -0.129 0.000 0.858 75 I N 3.175 123.653 120.570 -0.153 0.000 2.291 75 I HA 0.112 4.282 4.170 -0.001 0.000 0.290 75 I C 0.031 176.055 176.117 -0.155 0.000 1.050 75 I CA -0.564 60.624 61.300 -0.187 0.000 1.245 75 I CB -0.308 37.580 38.000 -0.186 0.000 1.405 75 I HN 0.243 nan 8.210 nan 0.000 0.478 76 C N 7.469 126.675 119.300 -0.157 0.000 2.394 76 C HA 0.546 5.005 4.460 -0.001 0.000 0.362 76 C C -0.084 174.879 174.990 -0.046 0.000 1.268 76 C CA -0.461 58.499 59.018 -0.097 0.000 1.828 76 C CB -0.982 26.749 27.740 -0.016 0.000 2.442 76 C HN 0.715 nan 8.230 nan 0.000 0.549 77 Y N 5.416 125.558 120.300 -0.264 0.000 2.527 77 Y HA 0.390 4.940 4.550 -0.001 0.000 0.328 77 Y C -2.600 173.133 175.900 -0.279 0.000 1.216 77 Y CA -1.144 56.816 58.100 -0.234 0.000 1.152 77 Y CB 1.668 39.977 38.460 -0.252 0.000 1.342 77 Y HN 0.461 nan 8.280 nan 0.000 0.465 78 P HA 0.161 nan 4.420 nan 0.000 0.266 78 P C -1.127 176.106 177.300 -0.113 0.000 1.381 78 P CA 0.569 63.189 63.100 -0.800 0.000 0.940 78 P CB -0.215 30.974 31.700 -0.851 0.000 1.435 79 W N -0.909 120.325 121.300 -0.110 0.000 2.962 79 W HA 0.700 5.360 4.660 -0.001 0.000 0.341 79 W C -1.926 174.658 176.519 0.107 0.000 1.155 79 W CA -1.572 55.765 57.345 -0.012 0.000 1.165 79 W CB 0.465 29.902 29.460 -0.038 0.000 1.435 79 W HN -0.251 nan 8.180 nan 0.000 0.546 80 F N 2.911 122.986 119.950 0.209 0.000 2.458 80 F HA 0.675 5.202 4.527 -0.000 0.000 0.336 80 F C 0.806 176.666 175.800 0.100 0.000 1.114 80 F CA 0.534 58.634 58.000 0.166 0.000 0.987 80 F CB 1.179 40.234 39.000 0.091 0.000 1.130 80 F HN 1.154 nan 8.300 nan 0.000 0.458 81 G N 3.832 112.050 108.800 -0.969 0.000 2.569 81 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.259 81 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.259 81 G C 0.629 175.263 174.900 -0.442 0.000 1.263 81 G CA -0.274 44.187 45.100 -1.065 0.000 0.928 81 G HN 1.558 nan 8.290 nan 0.000 0.572 82 G N -0.315 108.323 108.800 -0.270 0.000 3.496 82 G HA2 0.481 4.440 3.960 -0.001 0.000 0.273 82 G HA3 0.481 4.440 3.960 -0.001 0.000 0.273 82 G C 1.542 176.412 174.900 -0.051 0.000 1.279 82 G CA 1.494 46.526 45.100 -0.112 0.000 1.041 82 G HN 1.963 nan 8.290 nan 0.000 0.539 83 V N -2.820 117.086 119.914 -0.014 0.000 2.759 83 V HA 0.277 4.397 4.120 -0.001 0.000 0.256 83 V C 0.727 176.696 176.094 -0.209 0.000 1.080 83 V CA 0.911 63.170 62.300 -0.068 0.000 1.101 83 V CB -0.444 31.366 31.823 -0.022 0.000 0.698 83 V HN 0.201 nan 8.190 nan 0.000 0.477 84 K N -0.403 119.802 120.400 -0.326 0.000 2.495 84 K HA 0.542 4.861 4.320 -0.001 0.000 0.268 84 K C -1.223 175.319 176.600 -0.096 0.000 1.008 84 K CA -0.826 55.183 56.287 -0.464 0.000 0.882 84 K CB 1.914 33.713 32.500 -1.168 0.000 1.443 84 K HN 0.112 nan 8.250 nan 0.000 0.447 85 Q N 1.887 121.654 119.800 -0.055 0.000 2.282 85 Q HA 0.398 4.738 4.340 -0.001 0.000 0.260 85 Q C -2.256 173.903 176.000 0.264 0.000 0.964 85 Q CA -1.910 53.968 55.803 0.124 0.000 0.880 85 Q CB 1.502 30.264 28.738 0.039 0.000 1.286 85 Q HN 0.428 nan 8.270 nan 0.000 0.445 86 P HA 0.190 nan 4.420 nan 0.000 0.275 86 P C -0.788 176.685 177.300 0.288 0.000 1.228 86 P CA -0.325 62.917 63.100 0.237 0.000 0.786 86 P CB 0.554 32.340 31.700 0.144 0.000 0.927 87 A N 2.518 125.401 122.820 0.105 0.000 2.561 87 A HA 0.015 4.334 4.320 -0.001 0.000 0.234 87 A C 0.723 178.211 177.584 -0.161 0.000 1.055 87 A CA 0.383 52.392 52.037 -0.047 0.000 0.756 87 A CB -0.859 18.009 19.000 -0.221 0.000 0.986 87 A HN 0.820 nan 8.150 nan 0.000 0.505 88 H N -0.251 118.671 119.070 -0.245 0.000 3.211 88 H HA -0.204 4.352 4.556 -0.001 0.000 0.240 88 H C 1.104 175.984 175.328 -0.746 0.000 1.148 88 H CA 1.624 57.399 56.048 -0.455 0.000 1.160 88 H CB -1.696 27.872 29.762 -0.323 0.000 1.232 88 H HN 2.533 nan 8.280 nan 0.000 0.321 89 G N -1.066 106.946 108.800 -1.313 0.000 2.681 89 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 89 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 89 G C 0.898 175.399 174.900 -0.666 0.000 1.353 89 G CA 1.101 45.158 45.100 -1.738 0.000 0.872 89 G HN 0.829 nan 8.290 nan 0.000 0.557 90 T N -2.716 111.583 114.554 -0.426 0.000 2.985 90 T HA 0.585 4.934 4.350 -0.001 0.000 0.254 90 T C 2.459 177.184 174.700 0.043 0.000 1.021 90 T CA 1.485 63.522 62.100 -0.105 0.000 0.957 90 T CB 0.359 69.218 68.868 -0.015 0.000 1.047 90 T HN 2.012 nan 8.240 nan 0.000 0.511 91 A N 3.405 126.291 122.820 0.110 0.000 1.948 91 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 91 A C 2.454 180.250 177.584 0.354 0.000 1.177 91 A CA 1.729 53.973 52.037 0.344 0.000 0.636 91 A CB -0.668 18.618 19.000 0.477 0.000 0.815 91 A HN 0.738 nan 8.150 nan 0.000 0.449 92 R N 0.189 120.770 120.500 0.135 0.000 2.297 92 R HA 0.196 4.536 4.340 -0.001 0.000 0.197 92 R C 1.239 177.577 176.300 0.064 0.000 0.943 92 R CA 1.097 57.233 56.100 0.060 0.000 1.038 92 R CB -0.577 29.699 30.300 -0.041 0.000 0.957 92 R HN 0.658 nan 8.270 nan 0.000 0.484 93 I N -2.509 118.116 120.570 0.091 0.000 3.974 93 I HA 0.368 4.537 4.170 -0.001 0.000 0.334 93 I C -0.299 175.892 176.117 0.122 0.000 1.437 93 I CA -0.850 60.500 61.300 0.084 0.000 1.113 93 I CB 0.339 38.370 38.000 0.051 0.000 1.063 93 I HN -0.091 nan 8.210 nan 0.000 0.400 94 R N 1.166 121.781 120.500 0.192 0.000 2.711 94 R HA 0.675 5.014 4.340 -0.001 0.000 0.284 94 R C -0.987 175.502 176.300 0.314 0.000 0.968 94 R CA -0.877 55.337 56.100 0.191 0.000 0.924 94 R CB 2.669 33.046 30.300 0.129 0.000 1.162 94 R HN 0.147 nan 8.270 nan 0.000 0.465 95 L N 2.549 123.918 121.223 0.243 0.000 2.367 95 L HA 0.201 4.540 4.340 -0.001 0.000 0.275 95 L C -0.551 176.538 176.870 0.364 0.000 1.129 95 L CA 0.038 55.056 54.840 0.297 0.000 0.839 95 L CB 0.324 42.505 42.059 0.203 0.000 1.133 95 L HN 0.389 nan 8.230 nan 0.000 0.453 96 W N 1.825 123.199 121.300 0.123 0.000 2.390 96 W HA 0.511 5.171 4.660 -0.001 0.000 0.362 96 W C -0.182 176.483 176.519 0.243 0.000 1.206 96 W CA -0.480 56.971 57.345 0.175 0.000 1.355 96 W CB 0.666 30.216 29.460 0.149 0.000 1.278 96 W HN 0.281 nan 8.180 nan 0.000 0.653 97 Q N 0.866 120.989 119.800 0.539 0.000 2.306 97 Q HA 0.493 4.833 4.340 -0.001 0.000 0.265 97 Q C -1.090 175.181 176.000 0.452 0.000 1.022 97 Q CA -1.030 55.033 55.803 0.434 0.000 0.853 97 Q CB 1.705 30.666 28.738 0.372 0.000 1.327 97 Q HN 0.353 nan 8.270 nan 0.000 0.449 98 L N 1.672 123.090 121.223 0.324 0.000 2.342 98 L HA 0.245 4.584 4.340 -0.001 0.000 0.285 98 L C 0.337 177.271 176.870 0.107 0.000 1.095 98 L CA 0.706 55.593 54.840 0.079 0.000 0.843 98 L CB 0.394 42.498 42.059 0.075 0.000 1.201 98 L HN 0.806 nan 8.230 nan 0.000 0.445 99 S N 2.572 118.317 115.700 0.077 0.000 2.503 99 S HA 0.169 4.639 4.470 -0.001 0.000 0.215 99 S C 0.331 175.026 174.600 0.158 0.000 1.003 99 S CA 0.246 58.528 58.200 0.138 0.000 0.910 99 S CB -0.321 62.971 63.200 0.154 0.000 0.790 99 S HN 0.816 nan 8.310 nan 0.000 0.514 100 H N -0.028 119.027 119.070 -0.025 0.000 3.086 100 H HA 0.503 5.058 4.556 -0.001 0.000 0.353 100 H C -1.877 173.469 175.328 0.030 0.000 1.134 100 H CA -1.132 54.892 56.048 -0.040 0.000 1.248 100 H CB 0.990 30.718 29.762 -0.057 0.000 1.878 100 H HN 0.265 nan 8.280 nan 0.000 0.527 101 Y N 2.930 122.871 120.300 -0.598 0.000 2.421 101 Y HA 0.531 5.080 4.550 -0.001 0.000 0.339 101 Y C -2.045 173.551 175.900 -0.507 0.000 0.996 101 Y CA -1.434 56.368 58.100 -0.497 0.000 1.046 101 Y CB 0.931 39.257 38.460 -0.223 0.000 1.226 101 Y HN 0.656 nan 8.280 nan 0.000 0.445 102 Y N 4.999 125.072 120.300 -0.378 0.000 2.331 102 Y HA 0.766 5.316 4.550 -0.001 0.000 0.334 102 Y C -1.685 174.197 175.900 -0.031 0.000 0.960 102 Y CA -1.718 56.274 58.100 -0.180 0.000 1.130 102 Y CB 1.123 39.550 38.460 -0.055 0.000 1.164 102 Y HN 0.747 nan 8.280 nan 0.000 0.458 103 I N 6.511 126.763 120.570 -0.530 0.000 2.436 103 I HA 0.554 4.724 4.170 -0.001 0.000 0.289 103 I C -0.534 175.231 176.117 -0.587 0.000 1.010 103 I CA -0.448 60.596 61.300 -0.427 0.000 1.098 103 I CB 1.757 39.675 38.000 -0.138 0.000 1.266 103 I HN 0.711 nan 8.210 nan 0.000 0.434 104 S N 3.938 119.418 115.700 -0.366 0.000 2.720 104 S HA 0.451 4.920 4.470 -0.001 0.000 0.287 104 S C 0.564 175.196 174.600 0.054 0.000 1.168 104 S CA -0.734 57.361 58.200 -0.175 0.000 0.832 104 S CB 1.621 64.738 63.200 -0.138 0.000 1.166 104 S HN 0.223 nan 8.310 nan 0.000 0.493 105 V N 1.261 121.166 119.914 -0.014 0.000 2.250 105 V HA -0.181 3.939 4.120 -0.001 0.000 0.250 105 V C 1.501 177.504 176.094 -0.150 0.000 1.060 105 V CA 2.142 64.350 62.300 -0.154 0.000 1.030 105 V CB -0.984 30.645 31.823 -0.323 0.000 0.643 105 V HN 0.899 nan 8.190 nan 0.000 0.445 106 H N -0.943 118.245 119.070 0.198 0.000 2.528 106 H HA 0.451 5.006 4.556 -0.001 0.000 0.282 106 H C 0.400 175.857 175.328 0.216 0.000 1.097 106 H CA 0.028 56.202 56.048 0.210 0.000 1.121 106 H CB 0.519 30.368 29.762 0.145 0.000 1.590 106 H HN 0.404 nan 8.280 nan 0.000 0.553 107 K N 0.658 121.215 120.400 0.261 0.000 2.578 107 K HA 0.374 4.693 4.320 -0.001 0.000 0.269 107 K C -1.978 174.651 176.600 0.049 0.000 0.941 107 K CA -0.486 55.911 56.287 0.184 0.000 0.847 107 K CB 2.433 35.078 32.500 0.242 0.000 1.397 107 K HN -0.113 nan 8.250 nan 0.000 0.422 108 V N 3.170 123.131 119.914 0.080 0.000 2.638 108 V HA 0.534 4.654 4.120 -0.001 0.000 0.306 108 V C -0.776 175.456 176.094 0.229 0.000 1.052 108 V CA -0.843 61.495 62.300 0.064 0.000 0.885 108 V CB 1.762 33.531 31.823 -0.089 0.000 0.999 108 V HN 0.743 nan 8.190 nan 0.000 0.424 109 R N 4.529 125.160 120.500 0.219 0.000 2.393 109 R HA 0.768 5.108 4.340 -0.001 0.000 0.315 109 R C -1.764 174.609 176.300 0.120 0.000 0.952 109 R CA -0.559 55.649 56.100 0.180 0.000 0.842 109 R CB 1.273 31.693 30.300 0.200 0.000 1.163 109 R HN 0.716 nan 8.270 nan 0.000 0.450 110 L N 3.392 124.688 121.223 0.122 0.000 2.346 110 L HA 0.537 4.876 4.340 -0.001 0.000 0.274 110 L C -0.417 176.392 176.870 -0.101 0.000 1.007 110 L CA -0.822 54.006 54.840 -0.020 0.000 0.818 110 L CB 2.284 44.399 42.059 0.093 0.000 1.284 110 L HN 0.623 nan 8.230 nan 0.000 0.424 111 E N 2.175 122.220 120.200 -0.257 0.000 2.248 111 E HA 0.580 4.929 4.350 -0.001 0.000 0.267 111 E C -1.657 174.703 176.600 -0.401 0.000 0.877 111 E CA -0.564 55.755 56.400 -0.136 0.000 0.759 111 E CB 2.636 32.371 29.700 0.060 0.000 1.182 111 E HN 0.220 nan 8.360 nan 0.000 0.418 112 F N 0.988 121.044 119.950 0.177 0.000 2.546 112 F HA 0.420 4.946 4.527 -0.001 0.000 0.320 112 F C 0.264 176.279 175.800 0.358 0.000 1.076 112 F CA -0.710 57.452 58.000 0.271 0.000 0.928 112 F CB 1.914 41.035 39.000 0.203 0.000 1.189 112 F HN 0.284 nan 8.300 nan 0.000 0.465 113 E N 1.762 122.264 120.200 0.504 0.000 2.317 113 E HA 0.589 4.939 4.350 -0.001 0.000 0.270 113 E C -1.818 174.641 176.600 -0.235 0.000 0.885 113 E CA -1.158 55.292 56.400 0.084 0.000 0.760 113 E CB 3.176 32.761 29.700 -0.192 0.000 1.227 113 E HN 0.366 nan 8.360 nan 0.000 0.434 114 L N 2.582 123.267 121.223 -0.897 0.000 2.333 114 L HA 0.567 4.907 4.340 -0.001 0.000 0.280 114 L C -1.826 174.538 176.870 -0.844 0.000 1.004 114 L CA -0.233 53.935 54.840 -1.120 0.000 0.820 114 L CB 0.554 41.552 42.059 -1.767 0.000 1.247 114 L HN 0.428 nan 8.230 nan 0.000 0.416 115 F N 2.093 121.906 119.950 -0.229 0.000 2.522 115 F HA 0.634 5.160 4.527 -0.000 0.000 0.324 115 F C 0.700 176.460 175.800 -0.067 0.000 1.077 115 F CA -0.427 57.511 58.000 -0.104 0.000 0.944 115 F CB 2.118 41.084 39.000 -0.057 0.000 1.175 115 F HN 0.603 nan 8.300 nan 0.000 0.468 116 S N -0.175 115.628 115.700 0.170 0.000 2.624 116 S HA 0.091 4.561 4.470 -0.001 0.000 0.263 116 S C 0.768 175.436 174.600 0.113 0.000 1.287 116 S CA -0.350 57.919 58.200 0.116 0.000 0.990 116 S CB 0.812 64.078 63.200 0.110 0.000 0.950 116 S HN 0.709 nan 8.310 nan 0.000 0.561 117 D N 0.234 120.683 120.400 0.083 0.000 2.378 117 D HA -0.095 4.545 4.640 -0.001 0.000 0.222 117 D C 1.123 177.455 176.300 0.053 0.000 0.980 117 D CA 0.664 54.702 54.000 0.065 0.000 0.907 117 D CB -0.444 40.390 40.800 0.056 0.000 0.899 117 D HN 0.550 nan 8.370 nan 0.000 0.527 118 L N -0.416 120.844 121.223 0.061 0.000 2.700 118 L HA 0.172 4.512 4.340 -0.001 0.000 0.234 118 L C 0.106 177.003 176.870 0.045 0.000 1.156 118 L CA -0.218 54.650 54.840 0.047 0.000 0.946 118 L CB -0.414 41.674 42.059 0.049 0.000 1.216 118 L HN -0.116 nan 8.230 nan 0.000 0.493 119 N N 0.621 119.355 118.700 0.057 0.000 2.776 119 N HA -0.160 4.580 4.740 -0.001 0.000 0.250 119 N C -0.254 175.310 175.510 0.091 0.000 1.112 119 N CA 0.829 53.889 53.050 0.016 0.000 0.733 119 N CB -1.300 37.153 38.487 -0.056 0.000 1.097 119 N HN 0.331 nan 8.380 nan 0.000 0.558 120 I N 0.892 121.576 120.570 0.190 0.000 2.441 120 I HA 0.311 4.481 4.170 -0.001 0.000 0.295 120 I C 0.972 177.273 176.117 0.306 0.000 0.994 120 I CA -1.072 60.356 61.300 0.214 0.000 1.144 120 I CB 1.556 39.631 38.000 0.126 0.000 1.314 120 I HN -0.066 nan 8.210 nan 0.000 0.445 121 I N 4.922 125.643 120.570 0.253 0.000 2.919 121 I HA -0.163 4.006 4.170 -0.001 0.000 0.303 121 I C 1.115 177.175 176.117 -0.095 0.000 1.221 121 I CA 1.215 62.431 61.300 -0.140 0.000 1.444 121 I CB 0.273 38.128 38.000 -0.242 0.000 1.331 121 I HN 0.791 nan 8.210 nan 0.000 0.572 122 E N 5.534 125.608 120.200 -0.210 0.000 2.367 122 E HA 0.448 4.798 4.350 -0.001 0.000 0.204 122 E C -0.158 176.397 176.600 -0.075 0.000 0.840 122 E CA 0.403 56.776 56.400 -0.045 0.000 1.051 122 E CB 0.547 30.240 29.700 -0.012 0.000 1.051 122 E HN 0.792 nan 8.360 nan 0.000 0.509 123 A N 0.708 123.360 122.820 -0.280 0.000 2.586 123 A HA 0.593 4.912 4.320 -0.001 0.000 0.290 123 A C -1.718 175.699 177.584 -0.279 0.000 1.086 123 A CA -0.709 51.088 52.037 -0.400 0.000 0.665 123 A CB 1.442 20.116 19.000 -0.543 0.000 1.279 123 A HN 0.105 nan 8.150 nan 0.000 0.423 124 K N -0.279 119.996 120.400 -0.209 0.000 2.546 124 K HA 0.742 5.061 4.320 -0.001 0.000 0.264 124 K C -2.008 174.642 176.600 0.085 0.000 0.937 124 K CA -0.728 55.623 56.287 0.107 0.000 0.833 124 K CB 2.129 34.675 32.500 0.077 0.000 1.378 124 K HN 0.593 nan 8.250 nan 0.000 0.432 125 V N 2.167 122.251 119.914 0.284 0.000 2.540 125 V HA 0.524 4.644 4.120 -0.001 0.000 0.302 125 V C -0.721 175.479 176.094 0.176 0.000 1.035 125 V CA -0.501 61.889 62.300 0.150 0.000 0.873 125 V CB 1.838 33.670 31.823 0.014 0.000 0.992 125 V HN 0.977 nan 8.190 nan 0.000 0.428 126 S N 5.312 121.045 115.700 0.055 0.000 2.568 126 S HA 0.895 5.365 4.470 -0.001 0.000 0.302 126 S C -0.825 173.755 174.600 -0.035 0.000 1.082 126 S CA -0.865 57.354 58.200 0.031 0.000 1.009 126 S CB 1.960 65.125 63.200 -0.059 0.000 1.069 126 S HN 0.567 nan 8.310 nan 0.000 0.500 127 M N 2.272 121.848 119.600 -0.040 0.000 2.267 127 M HA 0.445 4.924 4.480 -0.001 0.000 0.289 127 M C -1.680 174.402 176.300 -0.363 0.000 1.043 127 M CA -0.683 54.462 55.300 -0.258 0.000 0.928 127 M CB 2.408 34.886 32.600 -0.203 0.000 1.613 127 M HN 0.479 nan 8.290 nan 0.000 0.450 128 V N 3.621 123.244 119.914 -0.486 0.000 2.378 128 V HA 0.521 4.641 4.120 -0.001 0.000 0.288 128 V C -1.097 174.728 176.094 -0.448 0.000 1.016 128 V CA -0.492 61.634 62.300 -0.290 0.000 0.840 128 V CB 1.247 33.002 31.823 -0.115 0.000 0.994 128 V HN 0.609 nan 8.190 nan 0.000 0.431 129 F N 3.699 123.637 119.950 -0.019 0.000 2.411 129 F HA 0.696 5.223 4.527 -0.001 0.000 0.352 129 F C 0.900 176.756 175.800 0.093 0.000 1.123 129 F CA -0.293 57.709 58.000 0.003 0.000 1.044 129 F CB 1.903 40.922 39.000 0.032 0.000 1.135 129 F HN 0.657 nan 8.300 nan 0.000 0.461 130 T N -2.660 112.071 114.554 0.294 0.000 2.512 130 T HA 0.148 4.498 4.350 -0.001 0.000 0.211 130 T C 0.812 175.720 174.700 0.347 0.000 0.767 130 T CA -0.113 62.154 62.100 0.279 0.000 1.287 130 T CB 0.234 69.215 68.868 0.188 0.000 1.656 130 T HN 0.430 nan 8.240 nan 0.000 0.479 131 D N 0.657 121.223 120.400 0.277 0.000 2.363 131 D HA 0.055 4.695 4.640 -0.001 0.000 0.220 131 D C 0.421 176.978 176.300 0.428 0.000 0.994 131 D CA 0.380 54.564 54.000 0.306 0.000 0.890 131 D CB 0.175 41.088 40.800 0.188 0.000 0.906 131 D HN 0.478 nan 8.370 nan 0.000 0.530 132 K N -0.668 119.935 120.400 0.338 0.000 2.313 132 K HA 0.500 4.819 4.320 -0.001 0.000 0.235 132 K C -1.085 175.460 176.600 -0.091 0.000 1.035 132 K CA -0.901 55.535 56.287 0.249 0.000 0.868 132 K CB 2.451 35.016 32.500 0.108 0.000 1.232 132 K HN -0.032 nan 8.250 nan 0.000 0.459 133 C N 1.426 120.393 119.300 -0.556 0.000 2.316 133 C HA 0.352 4.812 4.460 -0.001 0.000 0.324 133 C C -0.768 173.961 174.990 -0.434 0.000 1.226 133 C CA -0.414 58.071 59.018 -0.887 0.000 1.450 133 C CB -0.859 25.872 27.740 -1.682 0.000 2.123 133 C HN 0.847 nan 8.230 nan 0.000 0.454 134 H N 5.261 124.058 119.070 -0.454 0.000 2.581 134 H HA 0.540 5.095 4.556 -0.001 0.000 0.308 134 H C -0.966 174.196 175.328 -0.277 0.000 1.040 134 H CA -0.613 55.272 56.048 -0.272 0.000 1.231 134 H CB 0.948 30.602 29.762 -0.180 0.000 1.396 134 H HN 0.784 nan 8.280 nan 0.000 0.467 135 L N 5.634 126.856 121.223 -0.001 0.000 2.305 135 L HA 0.398 4.738 4.340 -0.001 0.000 0.284 135 L C -0.933 175.926 176.870 -0.018 0.000 1.013 135 L CA -0.295 54.492 54.840 -0.088 0.000 0.819 135 L CB 1.434 43.442 42.059 -0.085 0.000 1.227 135 L HN 0.595 nan 8.230 nan 0.000 0.417 136 T N 4.690 119.193 114.554 -0.085 0.000 2.841 136 T HA 0.414 4.763 4.350 -0.001 0.000 0.283 136 T C -1.139 173.580 174.700 0.032 0.000 1.000 136 T CA -0.228 61.848 62.100 -0.041 0.000 0.977 136 T CB 1.281 70.043 68.868 -0.176 0.000 0.979 136 T HN 0.374 nan 8.240 nan 0.000 0.446 137 F N 2.493 122.404 119.950 -0.066 0.000 2.458 137 F HA 0.660 5.186 4.527 -0.001 0.000 0.336 137 F C -0.356 175.372 175.800 -0.120 0.000 1.114 137 F CA -0.261 57.693 58.000 -0.077 0.000 0.987 137 F CB 1.456 40.410 39.000 -0.076 0.000 1.130 137 F HN 0.440 nan 8.300 nan 0.000 0.458 138 T N 4.427 118.397 114.554 -0.974 0.000 2.876 138 T HA 0.229 4.578 4.350 -0.001 0.000 0.289 138 T C -1.654 172.245 174.700 -1.335 0.000 1.014 138 T CA -0.435 61.120 62.100 -0.908 0.000 0.986 138 T CB 0.941 69.365 68.868 -0.741 0.000 1.021 138 T HN 0.623 nan 8.240 nan 0.000 0.458 139 H N 1.486 119.926 119.070 -1.051 0.000 2.517 139 H HA 0.408 4.964 4.556 -0.001 0.000 0.317 139 H C -1.098 173.681 175.328 -0.916 0.000 1.080 139 H CA -0.860 54.749 56.048 -0.731 0.000 1.301 139 H CB 0.336 30.017 29.762 -0.134 0.000 1.425 139 H HN 0.633 nan 8.280 nan 0.000 0.471 140 Y N 3.129 123.047 120.300 -0.637 0.000 2.706 140 Y HA 0.322 4.872 4.550 -0.000 0.000 0.255 140 Y C 1.372 177.071 175.900 -0.335 0.000 1.163 140 Y CA -0.019 57.556 58.100 -0.875 0.000 1.174 140 Y CB 0.394 38.484 38.460 -0.617 0.000 1.200 140 Y HN 0.816 nan 8.280 nan 0.000 0.544 141 G N 0.242 108.843 108.800 -0.333 0.000 2.631 141 G HA2 0.034 3.994 3.960 -0.001 0.000 0.271 141 G HA3 0.034 3.994 3.960 -0.001 0.000 0.271 141 G C 0.717 175.777 174.900 0.266 0.000 1.302 141 G CA -0.213 45.017 45.100 0.215 0.000 1.002 141 G HN 0.427 nan 8.290 nan 0.000 0.519 142 E N -0.680 119.688 120.200 0.280 0.000 2.276 142 E HA 0.094 4.443 4.350 -0.001 0.000 0.193 142 E C 0.601 177.318 176.600 0.194 0.000 0.983 142 E CA 0.595 57.113 56.400 0.197 0.000 0.861 142 E CB 0.429 30.215 29.700 0.142 0.000 0.817 142 E HN 0.542 nan 8.360 nan 0.000 0.485 143 E N 0.039 120.389 120.200 0.250 0.000 2.445 143 E HA 0.311 4.660 4.350 -0.001 0.000 0.273 143 E C -1.011 175.756 176.600 0.279 0.000 0.961 143 E CA -0.674 55.850 56.400 0.207 0.000 0.807 143 E CB 2.005 31.779 29.700 0.125 0.000 1.362 143 E HN -0.109 nan 8.360 nan 0.000 0.453 144 S N 0.450 116.260 115.700 0.183 0.000 2.558 144 S HA 0.339 4.808 4.470 -0.001 0.000 0.288 144 S C -0.285 174.330 174.600 0.025 0.000 1.318 144 S CA -0.306 57.974 58.200 0.133 0.000 1.056 144 S CB 0.654 63.899 63.200 0.076 0.000 0.853 144 S HN 0.524 nan 8.310 nan 0.000 0.505 145 A N 2.193 124.949 122.820 -0.107 0.000 2.515 145 A HA 0.623 4.942 4.320 -0.001 0.000 0.296 145 A C -0.798 176.729 177.584 -0.096 0.000 1.094 145 A CA -0.980 50.949 52.037 -0.179 0.000 0.718 145 A CB 1.155 19.891 19.000 -0.440 0.000 1.307 145 A HN 0.762 nan 8.150 nan 0.000 0.408 146 Q N -0.326 119.452 119.800 -0.037 0.000 2.214 146 Q HA 0.710 5.049 4.340 -0.001 0.000 0.251 146 Q C -0.291 175.734 176.000 0.042 0.000 0.936 146 Q CA -0.446 55.358 55.803 0.002 0.000 0.894 146 Q CB 2.040 30.818 28.738 0.068 0.000 1.252 146 Q HN 1.070 nan 8.270 nan 0.000 0.448 147 A N 0.475 123.298 122.820 0.006 0.000 2.609 147 A HA 0.914 5.233 4.320 -0.001 0.000 0.291 147 A C -1.847 175.691 177.584 -0.077 0.000 1.096 147 A CA -0.273 51.737 52.037 -0.046 0.000 0.684 147 A CB 1.864 20.779 19.000 -0.143 0.000 1.282 147 A HN 0.716 nan 8.150 nan 0.000 0.412 148 A N 0.318 123.086 122.820 -0.088 0.000 2.566 148 A HA 0.642 4.961 4.320 -0.001 0.000 0.297 148 A C -1.558 176.003 177.584 -0.039 0.000 1.059 148 A CA -0.455 51.564 52.037 -0.030 0.000 0.691 148 A CB 0.755 19.812 19.000 0.096 0.000 1.282 148 A HN 1.111 nan 8.150 nan 0.000 0.401 149 L N 3.419 124.649 121.223 0.012 0.000 2.287 149 L HA 0.336 4.676 4.340 -0.001 0.000 0.280 149 L C 0.343 177.271 176.870 0.096 0.000 1.055 149 L CA -0.537 54.324 54.840 0.034 0.000 0.863 149 L CB 0.557 42.653 42.059 0.062 0.000 1.245 149 L HN 0.839 nan 8.230 nan 0.000 0.432 150 H N 3.310 122.364 119.070 -0.027 0.000 2.768 150 H HA 0.149 4.705 4.556 -0.000 0.000 0.219 150 H C -0.422 174.886 175.328 -0.034 0.000 1.898 150 H CA -0.321 55.708 56.048 -0.032 0.000 1.313 150 H CB -0.072 29.623 29.762 -0.111 0.000 1.701 150 H HN 0.469 nan 8.280 nan 0.000 0.534 151 T N 3.234 117.817 114.554 0.048 0.000 2.867 151 T HA -0.010 4.339 4.350 -0.001 0.000 0.297 151 T C -0.166 174.410 174.700 -0.208 0.000 0.989 151 T CA 0.259 62.286 62.100 -0.123 0.000 1.159 151 T CB -0.089 68.556 68.868 -0.371 0.000 0.928 151 T HN 0.267 nan 8.240 nan 0.000 0.538 152 Y N 2.918 123.137 120.300 -0.135 0.000 2.385 152 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 152 Y C -0.058 175.787 175.900 -0.092 0.000 0.965 152 Y CA -1.390 56.729 58.100 0.032 0.000 1.180 152 Y CB 0.200 38.866 38.460 0.343 0.000 1.139 152 Y HN 0.519 nan 8.280 nan 0.000 0.502 153 F N 1.901 122.030 119.950 0.298 0.000 2.394 153 F HA 0.256 4.783 4.527 -0.000 0.000 0.340 153 F C 0.563 176.509 175.800 0.243 0.000 1.105 153 F CA -0.883 57.267 58.000 0.250 0.000 1.124 153 F CB 0.802 39.896 39.000 0.155 0.000 1.145 153 F HN 0.409 nan 8.300 nan 0.000 0.505 154 N N 4.018 123.009 118.700 0.486 0.000 2.444 154 N HA 0.514 5.253 4.740 -0.001 0.000 0.271 154 N C -1.047 174.676 175.510 0.355 0.000 1.069 154 N CA -0.239 53.081 53.050 0.451 0.000 0.965 154 N CB 0.370 39.138 38.487 0.468 0.000 1.092 154 N HN 0.563 nan 8.380 nan 0.000 0.476 155 I N -1.051 119.593 120.570 0.122 0.000 3.074 155 I HA 0.616 4.786 4.170 -0.001 0.000 0.310 155 I C 1.142 176.775 176.117 -0.807 0.000 1.153 155 I CA -1.195 59.976 61.300 -0.215 0.000 0.993 155 I CB 1.725 39.644 38.000 -0.137 0.000 1.237 155 I HN 0.387 nan 8.210 nan 0.000 0.443 156 G N 0.740 108.683 108.800 -1.429 0.000 2.402 156 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.216 156 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.216 156 G C -0.005 174.588 174.900 -0.511 0.000 1.162 156 G CA 1.102 45.421 45.100 -1.302 0.000 0.777 156 G HN 0.745 nan 8.290 nan 0.000 0.539 157 D N -1.789 118.395 120.400 -0.359 0.000 2.804 157 D HA 0.091 4.731 4.640 -0.001 0.000 0.209 157 D C 0.547 176.749 176.300 -0.163 0.000 1.314 157 D CA -0.767 53.096 54.000 -0.229 0.000 0.894 157 D CB 1.358 42.064 40.800 -0.157 0.000 1.615 157 D HN -0.119 nan 8.370 nan 0.000 0.571 158 I N 3.445 123.919 120.570 -0.159 0.000 2.502 158 I HA -0.181 3.989 4.170 -0.001 0.000 0.258 158 I C 1.295 177.443 176.117 0.052 0.000 1.172 158 I CA 1.460 62.734 61.300 -0.043 0.000 1.430 158 I CB -0.173 37.840 38.000 0.021 0.000 1.086 158 I HN 0.339 nan 8.210 nan 0.000 0.440 159 N N 0.170 118.893 118.700 0.039 0.000 2.494 159 N HA -0.034 4.705 4.740 -0.001 0.000 0.182 159 N C 0.787 176.336 175.510 0.066 0.000 1.076 159 N CA 0.533 53.641 53.050 0.097 0.000 0.908 159 N CB -0.020 38.524 38.487 0.095 0.000 0.967 159 N HN 0.503 nan 8.380 nan 0.000 0.449 160 Q N 0.537 120.343 119.800 0.011 0.000 2.186 160 Q HA 0.264 4.604 4.340 -0.001 0.000 0.241 160 Q C -0.449 175.547 176.000 -0.007 0.000 0.849 160 Q CA -0.100 55.704 55.803 0.001 0.000 1.053 160 Q CB 1.165 29.888 28.738 -0.026 0.000 1.146 160 Q HN 0.010 nan 8.270 nan 0.000 0.475 161 V N 0.971 120.890 119.914 0.008 0.000 2.630 161 V HA 0.348 4.468 4.120 -0.001 0.000 0.305 161 V C -0.154 175.954 176.094 0.023 0.000 1.046 161 V CA -0.710 61.588 62.300 -0.003 0.000 0.934 161 V CB 2.379 34.189 31.823 -0.022 0.000 1.003 161 V HN 0.172 nan 8.190 nan 0.000 0.451 162 E N 2.772 122.971 120.200 -0.001 0.000 2.185 162 E HA 0.528 4.878 4.350 -0.001 0.000 0.261 162 E C -1.710 174.871 176.600 -0.032 0.000 0.879 162 E CA -0.518 55.882 56.400 0.001 0.000 0.756 162 E CB 1.946 31.640 29.700 -0.011 0.000 1.152 162 E HN 0.455 nan 8.360 nan 0.000 0.416 163 V N 5.472 125.370 119.914 -0.027 0.000 2.348 163 V HA 0.192 4.312 4.120 -0.001 0.000 0.270 163 V C -0.118 175.929 176.094 -0.079 0.000 1.037 163 V CA -0.484 61.774 62.300 -0.071 0.000 0.872 163 V CB 0.935 32.718 31.823 -0.066 0.000 1.002 163 V HN 0.704 nan 8.190 nan 0.000 0.464 164 Q N 2.800 122.539 119.800 -0.102 0.000 2.245 164 Q HA 0.630 4.969 4.340 -0.001 0.000 0.256 164 Q C 1.103 177.025 176.000 -0.130 0.000 0.942 164 Q CA -0.037 55.709 55.803 -0.096 0.000 0.896 164 Q CB 1.778 30.466 28.738 -0.083 0.000 1.272 164 Q HN 0.990 nan 8.270 nan 0.000 0.442 165 G N 1.218 109.953 108.800 -0.109 0.000 2.175 165 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 165 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 165 G C -0.033 174.779 174.900 -0.148 0.000 0.982 165 G CA -0.347 44.683 45.100 -0.118 0.000 0.641 165 G HN 0.426 nan 8.290 nan 0.000 0.527 166 L N 0.836 121.931 121.223 -0.213 0.000 2.439 166 L HA 0.492 4.831 4.340 -0.001 0.000 0.259 166 L C -1.380 175.460 176.870 -0.050 0.000 1.129 166 L CA -2.158 52.489 54.840 -0.322 0.000 0.803 166 L CB 0.655 42.164 42.059 -0.916 0.000 1.161 166 L HN -0.104 nan 8.230 nan 0.000 0.462 167 P HA 0.031 nan 4.420 nan 0.000 0.272 167 P C -0.367 177.089 177.300 0.260 0.000 1.254 167 P CA -0.136 63.096 63.100 0.221 0.000 0.795 167 P CB 0.413 32.312 31.700 0.333 0.000 1.022 168 E N -1.345 118.948 120.200 0.155 0.000 2.444 168 E HA 0.097 4.447 4.350 -0.001 0.000 0.191 168 E C 0.283 176.931 176.600 0.079 0.000 1.041 168 E CA 0.237 56.706 56.400 0.114 0.000 0.883 168 E CB 0.356 30.095 29.700 0.065 0.000 1.024 168 E HN 0.297 nan 8.360 nan 0.000 0.470 169 T N -0.137 114.465 114.554 0.081 0.000 2.864 169 T HA 0.546 4.896 4.350 -0.001 0.000 0.299 169 T C -1.388 173.243 174.700 -0.115 0.000 1.166 169 T CA -0.628 61.468 62.100 -0.007 0.000 1.007 169 T CB 1.593 70.467 68.868 0.010 0.000 1.219 169 T HN 0.299 nan 8.240 nan 0.000 0.506 170 c N 1.521 120.002 118.600 -0.198 0.000 3.275 170 c HA 0.799 5.368 4.570 -0.001 0.000 0.340 170 c C -1.474 172.561 174.090 -0.092 0.000 1.366 170 c CA -1.335 54.809 56.329 -0.309 0.000 1.227 170 c CB 0.053 42.020 42.510 -0.906 0.000 1.512 170 c HN 0.911 nan 8.230 nan 0.000 0.461 171 F N 2.930 122.784 119.950 -0.160 0.000 2.410 171 F HA 0.535 5.061 4.527 -0.002 0.000 0.349 171 F C 0.284 176.042 175.800 -0.069 0.000 1.117 171 F CA -0.120 57.833 58.000 -0.078 0.000 1.104 171 F CB 0.702 39.692 39.000 -0.017 0.000 1.122 171 F HN 0.798 nan 8.300 nan 0.000 0.483 172 N N 3.718 122.080 118.700 -0.564 0.000 2.437 172 N HA 0.092 4.832 4.740 -0.001 0.000 0.243 172 N C 0.267 175.503 175.510 -0.457 0.000 1.041 172 N CA 0.129 52.946 53.050 -0.387 0.000 0.940 172 N CB 1.232 39.538 38.487 -0.301 0.000 1.133 172 N HN 0.657 nan 8.380 nan 0.000 0.506 173 S N 3.288 118.899 115.700 -0.149 0.000 2.481 173 S HA 0.016 4.486 4.470 -0.001 0.000 0.231 173 S C 1.906 176.485 174.600 -0.036 0.000 0.996 173 S CA 0.257 58.451 58.200 -0.009 0.000 0.942 173 S CB 0.071 63.358 63.200 0.144 0.000 0.768 173 S HN 0.567 nan 8.310 nan 0.000 0.520 174 L N 2.014 123.202 121.223 -0.060 0.000 2.017 174 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 174 L C 1.775 178.609 176.870 -0.060 0.000 1.073 174 L CA 1.321 56.140 54.840 -0.035 0.000 0.745 174 L CB -0.486 41.553 42.059 -0.035 0.000 0.894 174 L HN 0.460 nan 8.230 nan 0.000 0.432 175 N N -2.324 116.304 118.700 -0.120 0.000 2.197 175 N HA -0.030 4.710 4.740 -0.001 0.000 0.228 175 N C -0.110 175.308 175.510 -0.154 0.000 1.212 175 N CA -0.170 52.813 53.050 -0.112 0.000 0.883 175 N CB 0.240 38.661 38.487 -0.110 0.000 1.107 175 N HN 0.040 nan 8.380 nan 0.000 0.519 176 Q N -0.559 119.099 119.800 -0.236 0.000 2.451 176 Q HA -0.242 4.097 4.340 -0.001 0.000 0.305 176 Q C -0.983 174.760 176.000 -0.427 0.000 1.345 176 Q CA 1.051 56.681 55.803 -0.288 0.000 0.854 176 Q CB -1.926 26.829 28.738 0.028 0.000 1.162 176 Q HN 0.765 nan 8.270 nan 0.000 0.440 177 Q N -0.149 119.257 119.800 -0.657 0.000 2.372 177 Q HA 0.477 4.816 4.340 -0.001 0.000 0.273 177 Q C -0.927 174.793 176.000 -0.467 0.000 1.078 177 Q CA -0.577 54.985 55.803 -0.402 0.000 0.806 177 Q CB 1.630 30.243 28.738 -0.209 0.000 1.332 177 Q HN 0.195 nan 8.270 nan 0.000 0.435 178 Q N 1.529 121.248 119.800 -0.136 0.000 2.352 178 Q HA 0.296 4.635 4.340 -0.001 0.000 0.260 178 Q C -1.132 174.821 176.000 -0.078 0.000 0.976 178 Q CA 0.696 56.490 55.803 -0.015 0.000 0.881 178 Q CB 0.743 29.552 28.738 0.119 0.000 1.235 178 Q HN 0.590 nan 8.270 nan 0.000 0.419 179 E N 2.053 122.201 120.200 -0.087 0.000 2.413 179 E HA 0.358 4.708 4.350 -0.001 0.000 0.277 179 E C -1.106 175.454 176.600 -0.066 0.000 0.958 179 E CA -0.951 55.400 56.400 -0.083 0.000 0.779 179 E CB 1.488 31.121 29.700 -0.111 0.000 1.278 179 E HN 0.589 nan 8.360 nan 0.000 0.456 180 N N 0.857 119.529 118.700 -0.046 0.000 2.524 180 N HA 0.448 5.187 4.740 -0.001 0.000 0.283 180 N C -0.987 174.508 175.510 -0.024 0.000 1.142 180 N CA -0.059 52.975 53.050 -0.026 0.000 0.984 180 N CB 1.625 40.103 38.487 -0.015 0.000 1.155 180 N HN 0.267 nan 8.380 nan 0.000 0.467 181 V N -0.272 119.645 119.914 0.004 0.000 3.048 181 V HA 0.546 4.665 4.120 -0.001 0.000 0.303 181 V C -2.894 173.237 176.094 0.061 0.000 1.214 181 V CA -2.123 60.194 62.300 0.028 0.000 0.984 181 V CB 1.687 33.533 31.823 0.037 0.000 1.054 181 V HN 0.452 nan 8.190 nan 0.000 0.430 182 P HA 0.415 nan 4.420 nan 0.000 0.271 182 P C -0.653 176.688 177.300 0.069 0.000 1.218 182 P CA 0.223 63.356 63.100 0.055 0.000 0.780 182 P CB 0.943 32.676 31.700 0.055 0.000 0.901 183 S N 2.076 117.801 115.700 0.042 0.000 2.776 183 S HA 0.560 5.030 4.470 -0.001 0.000 0.284 183 S C -2.638 171.965 174.600 0.004 0.000 1.160 183 S CA -1.294 56.923 58.200 0.028 0.000 1.051 183 S CB -0.092 63.126 63.200 0.030 0.000 1.037 183 S HN 0.148 nan 8.310 nan 0.000 0.485 184 P HA 0.437 nan 4.420 nan 0.000 0.271 184 P C -0.785 176.535 177.300 0.034 0.000 1.244 184 P CA -0.500 62.600 63.100 -0.001 0.000 0.793 184 P CB 0.387 32.079 31.700 -0.013 0.000 0.984 185 R N 0.302 120.832 120.500 0.050 0.000 2.740 185 R HA 0.504 4.844 4.340 -0.001 0.000 0.282 185 R C -0.509 175.871 176.300 0.134 0.000 0.969 185 R CA -0.671 55.492 56.100 0.105 0.000 0.918 185 R CB 0.911 31.273 30.300 0.104 0.000 1.175 185 R HN 0.833 nan 8.270 nan 0.000 0.464 186 H N 1.692 120.752 119.070 -0.016 0.000 2.771 186 H HA 0.587 5.142 4.556 -0.001 0.000 0.367 186 H C -0.754 174.555 175.328 -0.033 0.000 1.172 186 H CA -1.175 54.861 56.048 -0.020 0.000 1.186 186 H CB 1.490 31.239 29.762 -0.020 0.000 1.790 186 H HN 0.232 nan 8.280 nan 0.000 0.556 187 I N 2.873 123.275 120.570 -0.279 0.000 2.382 187 I HA 0.161 4.330 4.170 -0.001 0.000 0.286 187 I C -0.062 175.815 176.117 -0.400 0.000 1.002 187 I CA -0.530 60.576 61.300 -0.323 0.000 1.135 187 I CB 1.365 39.325 38.000 -0.068 0.000 1.288 187 I HN 0.896 nan 8.210 nan 0.000 0.448 188 S N 4.029 119.288 115.700 -0.734 0.000 3.031 188 S HA 0.418 4.887 4.470 -0.001 0.000 0.253 188 S C -0.165 173.484 174.600 -1.586 0.000 0.996 188 S CA -0.511 57.185 58.200 -0.839 0.000 1.098 188 S CB 0.305 63.181 63.200 -0.540 0.000 1.042 188 S HN 0.812 nan 8.310 nan 0.000 0.593 189 E N 0.520 119.555 120.200 -1.943 0.000 2.401 189 E HA 0.148 4.498 4.350 -0.001 0.000 0.276 189 E C -1.555 174.436 176.600 -1.015 0.000 1.184 189 E CA -1.055 54.145 56.400 -2.000 0.000 0.902 189 E CB -0.272 28.813 29.700 -1.024 0.000 1.356 189 E HN 0.116 nan 8.360 nan 0.000 0.420 190 N N 0.907 119.234 118.700 -0.623 0.000 2.414 190 N HA 0.132 4.871 4.740 -0.001 0.000 0.268 190 N C -1.007 174.412 175.510 -0.151 0.000 1.286 190 N CA 0.001 52.946 53.050 -0.176 0.000 0.896 190 N CB 0.502 38.958 38.487 -0.051 0.000 1.093 190 N HN 0.302 nan 8.380 nan 0.000 0.480 191 V N 3.210 123.075 119.914 -0.081 0.000 2.487 191 V HA 0.274 4.394 4.120 -0.001 0.000 0.298 191 V C -0.362 175.833 176.094 0.169 0.000 1.028 191 V CA -0.585 61.707 62.300 -0.012 0.000 0.860 191 V CB 1.682 33.481 31.823 -0.039 0.000 0.991 191 V HN 0.675 nan 8.190 nan 0.000 0.427 192 D N 2.936 123.447 120.400 0.184 0.000 2.714 192 D HA 0.302 4.941 4.640 -0.001 0.000 0.264 192 D C -1.110 175.284 176.300 0.155 0.000 1.231 192 D CA 0.013 54.185 54.000 0.287 0.000 0.802 192 D CB 1.024 42.007 40.800 0.305 0.000 1.319 192 D HN 0.506 nan 8.370 nan 0.000 0.528 193 c N 1.936 120.624 118.600 0.146 0.000 2.435 193 c HA 0.651 5.221 4.570 -0.001 0.000 0.333 193 c C 0.056 174.226 174.090 0.134 0.000 1.202 193 c CA -0.625 55.741 56.329 0.062 0.000 1.830 193 c CB 0.884 43.342 42.510 -0.088 0.000 2.326 193 c HN 0.445 nan 8.230 nan 0.000 0.507 194 I N 4.278 124.928 120.570 0.134 0.000 2.330 194 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 194 I C -0.963 175.223 176.117 0.114 0.000 1.001 194 I CA -0.251 61.149 61.300 0.166 0.000 1.193 194 I CB 0.484 38.597 38.000 0.189 0.000 1.345 194 I HN 0.541 nan 8.210 nan 0.000 0.461 195 Y N 3.585 123.950 120.300 0.108 0.000 2.352 195 Y HA 0.291 4.839 4.550 -0.003 0.000 0.326 195 Y C 1.090 177.000 175.900 0.016 0.000 1.166 195 Y CA -0.566 57.590 58.100 0.094 0.000 1.182 195 Y CB 1.490 40.036 38.460 0.143 0.000 1.216 195 Y HN 0.592 nan 8.280 nan 0.000 0.474 196 S N 0.999 116.802 115.700 0.172 0.000 2.573 196 S HA 0.377 4.846 4.470 -0.001 0.000 0.277 196 S C 0.265 174.856 174.600 -0.015 0.000 1.346 196 S CA -0.541 57.681 58.200 0.037 0.000 1.034 196 S CB 0.798 64.022 63.200 0.039 0.000 0.879 196 S HN 0.818 nan 8.310 nan 0.000 0.528 197 A N 2.014 124.690 122.820 -0.240 0.000 3.126 197 A HA 0.317 4.636 4.320 -0.001 0.000 0.268 197 A C 1.306 178.834 177.584 -0.094 0.000 1.605 197 A CA -0.716 51.068 52.037 -0.420 0.000 1.305 197 A CB -0.492 17.946 19.000 -0.937 0.000 1.160 197 A HN 0.827 nan 8.150 nan 0.000 0.609 198 E N 0.833 121.052 120.200 0.032 0.000 2.031 198 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 198 E C 0.593 177.229 176.600 0.060 0.000 0.994 198 E CA 1.133 57.557 56.400 0.040 0.000 0.800 198 E CB -0.090 29.643 29.700 0.055 0.000 0.752 198 E HN 0.762 nan 8.360 nan 0.000 0.447 199 N N -0.231 118.533 118.700 0.106 0.000 2.361 199 N HA 0.062 4.801 4.740 -0.001 0.000 0.302 199 N C 0.253 175.875 175.510 0.188 0.000 1.074 199 N CA -0.236 52.872 53.050 0.096 0.000 0.850 199 N CB 0.883 39.398 38.487 0.046 0.000 1.228 199 N HN -0.242 nan 8.380 nan 0.000 0.491 200 M N 0.811 120.507 119.600 0.160 0.000 2.561 200 M HA 0.123 4.602 4.480 -0.001 0.000 0.238 200 M C -0.367 176.052 176.300 0.198 0.000 1.131 200 M CA 0.617 56.082 55.300 0.275 0.000 1.046 200 M CB -0.846 31.891 32.600 0.228 0.000 1.532 200 M HN 0.547 nan 8.290 nan 0.000 0.497 201 Q N 1.591 121.396 119.800 0.008 0.000 2.333 201 Q HA 0.454 4.794 4.340 -0.001 0.000 0.267 201 Q C -0.810 175.108 176.000 -0.137 0.000 1.012 201 Q CA -0.567 55.171 55.803 -0.108 0.000 0.824 201 Q CB 1.722 30.312 28.738 -0.247 0.000 1.290 201 Q HN 0.320 nan 8.270 nan 0.000 0.449 202 N N 0.606 119.202 118.700 -0.175 0.000 2.610 202 N HA 0.405 5.144 4.740 -0.001 0.000 0.264 202 N C -1.563 173.826 175.510 -0.201 0.000 1.348 202 N CA -0.950 51.968 53.050 -0.221 0.000 0.819 202 N CB 1.475 39.751 38.487 -0.353 0.000 1.521 202 N HN 0.419 nan 8.380 nan 0.000 0.497 203 Q N -0.081 119.603 119.800 -0.193 0.000 2.462 203 Q HA 0.531 4.870 4.340 -0.001 0.000 0.285 203 Q C -1.523 174.363 176.000 -0.190 0.000 1.035 203 Q CA -0.599 55.092 55.803 -0.188 0.000 0.799 203 Q CB 1.865 30.519 28.738 -0.139 0.000 1.452 203 Q HN 0.729 nan 8.270 nan 0.000 0.404 204 I N 2.114 122.558 120.570 -0.210 0.000 2.411 204 I HA 0.226 4.395 4.170 -0.001 0.000 0.284 204 I C -0.840 175.209 176.117 -0.113 0.000 1.012 204 I CA -1.044 60.145 61.300 -0.183 0.000 1.119 204 I CB 1.719 39.548 38.000 -0.284 0.000 1.261 204 I HN 0.472 nan 8.210 nan 0.000 0.448 205 L N 7.088 128.265 121.223 -0.076 0.000 2.281 205 L HA 0.413 4.753 4.340 -0.001 0.000 0.285 205 L C -0.536 176.316 176.870 -0.030 0.000 1.074 205 L CA 0.404 55.218 54.840 -0.044 0.000 0.817 205 L CB 0.710 42.747 42.059 -0.036 0.000 1.168 205 L HN 0.433 nan 8.230 nan 0.000 0.434 206 D N 3.836 124.229 120.400 -0.011 0.000 2.471 206 D HA 0.273 4.913 4.640 -0.001 0.000 0.245 206 D C 0.076 176.384 176.300 0.013 0.000 1.116 206 D CA -0.222 53.774 54.000 -0.008 0.000 0.853 206 D CB 1.245 42.052 40.800 0.011 0.000 1.123 206 D HN 0.576 nan 8.370 nan 0.000 0.540 207 K N 1.567 121.964 120.400 -0.005 0.000 2.358 207 K HA 0.063 4.383 4.320 -0.001 0.000 0.197 207 K C 1.412 178.016 176.600 0.006 0.000 1.025 207 K CA -0.056 56.235 56.287 0.007 0.000 1.104 207 K CB 0.614 33.113 32.500 -0.001 0.000 0.855 207 K HN 0.193 nan 8.250 nan 0.000 0.531 208 S N 0.088 115.772 115.700 -0.028 0.000 2.371 208 S HA 0.017 4.486 4.470 -0.001 0.000 0.219 208 S C 1.201 175.856 174.600 0.092 0.000 1.040 208 S CA 0.627 58.802 58.200 -0.042 0.000 0.958 208 S CB 0.011 63.106 63.200 -0.174 0.000 0.860 208 S HN 0.177 nan 8.310 nan 0.000 0.487 209 F N 2.078 122.031 119.950 0.004 0.000 2.811 209 F HA 0.410 4.937 4.527 -0.001 0.000 0.301 209 F C 1.034 176.833 175.800 -0.002 0.000 1.151 209 F CA -0.424 57.578 58.000 0.004 0.000 1.412 209 F CB -1.413 37.594 39.000 0.011 0.000 1.113 209 F HN 0.191 nan 8.300 nan 0.000 0.579 210 N N 1.493 120.296 118.700 0.171 0.000 2.671 210 N HA -0.253 4.486 4.740 -0.001 0.000 0.261 210 N C -0.098 175.459 175.510 0.077 0.000 1.053 210 N CA 0.626 53.731 53.050 0.092 0.000 0.732 210 N CB -0.434 38.093 38.487 0.066 0.000 0.887 210 N HN 0.586 nan 8.380 nan 0.000 0.546 211 R N -2.291 118.258 120.500 0.081 0.000 2.752 211 R HA 0.713 5.053 4.340 -0.001 0.000 0.271 211 R C -1.335 174.986 176.300 0.035 0.000 1.026 211 R CA -0.918 55.215 56.100 0.055 0.000 0.901 211 R CB 0.906 31.247 30.300 0.068 0.000 1.243 211 R HN 0.003 nan 8.270 nan 0.000 0.463 212 T N 1.665 116.228 114.554 0.015 0.000 2.812 212 T HA 0.456 4.805 4.350 -0.001 0.000 0.282 212 T C -0.147 174.543 174.700 -0.016 0.000 0.990 212 T CA -0.621 61.472 62.100 -0.012 0.000 0.960 212 T CB 0.898 69.752 68.868 -0.023 0.000 0.948 212 T HN 0.349 nan 8.240 nan 0.000 0.438 213 I N 3.251 123.788 120.570 -0.056 0.000 2.301 213 I HA 0.462 4.631 4.170 -0.001 0.000 0.292 213 I C 0.631 176.669 176.117 -0.131 0.000 1.046 213 I CA -0.657 60.597 61.300 -0.077 0.000 1.282 213 I CB 0.732 38.630 38.000 -0.169 0.000 1.409 213 I HN 0.615 nan 8.210 nan 0.000 0.484 214 A N 8.251 131.033 122.820 -0.063 0.000 2.301 214 A HA 0.815 5.135 4.320 -0.001 0.000 0.312 214 A C -0.565 176.956 177.584 -0.106 0.000 1.182 214 A CA -0.439 51.544 52.037 -0.091 0.000 0.826 214 A CB 0.689 19.658 19.000 -0.051 0.000 1.134 214 A HN 0.721 nan 8.150 nan 0.000 0.501 215 L N 2.237 123.358 121.223 -0.170 0.000 2.356 215 L HA 0.374 4.713 4.340 -0.001 0.000 0.277 215 L C -0.364 176.351 176.870 -0.258 0.000 0.996 215 L CA -0.268 54.419 54.840 -0.254 0.000 0.822 215 L CB 1.878 43.715 42.059 -0.369 0.000 1.256 215 L HN 0.923 nan 8.230 nan 0.000 0.413 216 H N 3.412 122.268 119.070 -0.357 0.000 2.673 216 H HA 0.345 4.901 4.556 -0.000 0.000 0.293 216 H C -0.598 174.439 175.328 -0.485 0.000 1.065 216 H CA -0.718 55.134 56.048 -0.327 0.000 1.236 216 H CB 0.469 30.096 29.762 -0.226 0.000 1.389 216 H HN 0.564 nan 8.280 nan 0.000 0.481 217 H N 3.569 122.621 119.070 -0.031 0.000 2.547 217 H HA 0.197 4.753 4.556 -0.001 0.000 0.362 217 H C -0.090 175.023 175.328 -0.359 0.000 1.181 217 H CA -0.247 55.784 56.048 -0.029 0.000 1.376 217 H CB 1.156 31.101 29.762 0.304 0.000 1.488 217 H HN 0.681 nan 8.280 nan 0.000 0.583 218 H N 1.300 120.529 119.070 0.264 0.000 2.667 218 H HA 0.077 4.633 4.556 -0.000 0.000 0.353 218 H C 0.325 175.742 175.328 0.148 0.000 1.072 218 H CA -0.658 55.488 56.048 0.164 0.000 1.214 218 H CB 1.497 31.318 29.762 0.098 0.000 1.600 218 H HN 0.675 nan 8.280 nan 0.000 0.527 219 N N -0.325 118.506 118.700 0.219 0.000 2.708 219 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 219 N C 0.036 175.601 175.510 0.091 0.000 1.123 219 N CA 0.885 54.022 53.050 0.145 0.000 0.739 219 N CB -1.087 37.482 38.487 0.137 0.000 1.113 219 N HN 0.731 nan 8.380 nan 0.000 0.561 220 A N 0.084 122.928 122.820 0.041 0.000 2.322 220 A HA 0.588 4.908 4.320 -0.001 0.000 0.269 220 A C 1.284 178.750 177.584 -0.196 0.000 1.094 220 A CA 0.412 52.379 52.037 -0.116 0.000 0.807 220 A CB 0.524 19.361 19.000 -0.272 0.000 1.047 220 A HN 0.399 nan 8.150 nan 0.000 0.487 221 S N 0.127 115.695 115.700 -0.219 0.000 2.539 221 S HA 0.277 4.747 4.470 -0.001 0.000 0.226 221 S C 0.398 174.814 174.600 -0.305 0.000 1.054 221 S CA -0.004 58.089 58.200 -0.179 0.000 0.910 221 S CB 0.084 63.283 63.200 -0.002 0.000 0.818 221 S HN 0.658 nan 8.310 nan 0.000 0.490 222 Q N 0.028 119.588 119.800 -0.400 0.000 2.423 222 Q HA 0.714 5.053 4.340 -0.001 0.000 0.278 222 Q C -1.972 173.743 176.000 -0.474 0.000 1.097 222 Q CA -0.407 55.180 55.803 -0.360 0.000 0.809 222 Q CB 1.848 30.423 28.738 -0.271 0.000 1.391 222 Q HN 0.338 nan 8.270 nan 0.000 0.428 223 F N 0.287 120.201 119.950 -0.060 0.000 2.507 223 F HA 0.529 5.054 4.527 -0.003 0.000 0.328 223 F C -0.621 175.208 175.800 0.048 0.000 1.136 223 F CA -1.028 56.920 58.000 -0.086 0.000 0.930 223 F CB 1.490 40.385 39.000 -0.176 0.000 1.166 223 F HN 0.161 nan 8.300 nan 0.000 0.436 224 V N 5.142 125.181 119.914 0.208 0.000 2.394 224 V HA 0.415 4.535 4.120 -0.001 0.000 0.282 224 V C -0.625 175.604 176.094 0.224 0.000 1.031 224 V CA -0.671 61.748 62.300 0.197 0.000 0.881 224 V CB 1.617 33.511 31.823 0.119 0.000 0.982 224 V HN 0.525 nan 8.190 nan 0.000 0.451 225 L N 5.923 127.322 121.223 0.293 0.000 2.296 225 L HA 0.741 5.080 4.340 -0.001 0.000 0.286 225 L C -1.341 175.705 176.870 0.294 0.000 1.023 225 L CA -0.100 54.895 54.840 0.258 0.000 0.812 225 L CB 1.311 43.555 42.059 0.308 0.000 1.223 225 L HN 0.776 nan 8.230 nan 0.000 0.421 226 W N 6.818 128.130 121.300 0.020 0.000 3.259 226 W HA 0.539 5.198 4.660 -0.002 0.000 0.331 226 W C -1.707 174.816 176.519 0.008 0.000 1.144 226 W CA -0.676 56.673 57.345 0.008 0.000 1.227 226 W CB 1.300 30.745 29.460 -0.024 0.000 1.371 226 W HN 0.566 nan 8.180 nan 0.000 0.491 227 N N 7.464 125.736 118.700 -0.713 0.000 2.519 227 N HA 0.273 5.012 4.740 -0.001 0.000 0.291 227 N C -2.232 172.850 175.510 -0.712 0.000 1.107 227 N CA -1.440 51.146 53.050 -0.773 0.000 0.904 227 N CB 3.255 41.606 38.487 -0.227 0.000 1.500 227 N HN 0.195 nan 8.380 nan 0.000 0.510 228 P HA -0.049 nan 4.420 nan 0.000 0.229 228 P C 1.050 178.318 177.300 -0.054 0.000 1.160 228 P CA 0.508 63.459 63.100 -0.247 0.000 0.777 228 P CB 0.518 32.158 31.700 -0.101 0.000 0.814 229 W N 0.803 121.845 121.300 -0.430 0.000 2.457 229 W HA -0.370 4.290 4.660 0.001 0.000 0.300 229 W C 0.826 176.928 176.519 -0.696 0.000 1.731 229 W CA 2.071 58.949 57.345 -0.777 0.000 1.793 229 W CB -2.137 27.004 29.460 -0.531 0.000 0.920 229 W HN 0.135 nan 8.180 nan 0.000 0.467 230 H N 1.491 120.377 119.070 -0.308 0.000 2.539 230 H HA 0.134 4.689 4.556 -0.000 0.000 0.269 230 H C 0.531 175.814 175.328 -0.075 0.000 0.980 230 H CA 0.091 55.984 56.048 -0.258 0.000 1.152 230 H CB 0.107 29.805 29.762 -0.105 0.000 1.407 230 H HN -0.141 nan 8.280 nan 0.000 0.564 231 K N 2.582 123.044 120.400 0.103 0.000 2.401 231 K HA 0.009 4.328 4.320 -0.001 0.000 0.278 231 K C 0.381 177.037 176.600 0.095 0.000 1.018 231 K CA -0.051 56.300 56.287 0.106 0.000 0.981 231 K CB 1.102 33.688 32.500 0.143 0.000 0.933 231 K HN 0.150 nan 8.250 nan 0.000 0.477 232 K N 2.065 122.514 120.400 0.082 0.000 2.382 232 K HA 0.040 4.360 4.320 -0.001 0.000 0.275 232 K C -0.969 175.704 176.600 0.122 0.000 1.009 232 K CA 0.325 56.661 56.287 0.081 0.000 0.970 232 K CB 0.599 33.135 32.500 0.059 0.000 0.934 232 K HN 0.462 nan 8.250 nan 0.000 0.479 233 T N 2.450 117.090 114.554 0.142 0.000 2.928 233 T HA 0.128 4.478 4.350 -0.001 0.000 0.296 233 T C -0.897 173.903 174.700 0.166 0.000 1.000 233 T CA -0.849 61.368 62.100 0.196 0.000 0.989 233 T CB 1.390 70.431 68.868 0.288 0.000 1.005 233 T HN 0.717 nan 8.240 nan 0.000 0.442 234 S N 1.752 117.535 115.700 0.139 0.000 2.552 234 S HA 0.424 4.893 4.470 -0.001 0.000 0.289 234 S C 1.595 176.259 174.600 0.107 0.000 1.304 234 S CA 0.327 58.586 58.200 0.099 0.000 1.063 234 S CB 0.163 63.406 63.200 0.072 0.000 0.848 234 S HN 1.789 nan 8.310 nan 0.000 0.499 235 G N 2.386 111.229 108.800 0.072 0.000 2.175 235 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.265 235 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.265 235 G C -0.071 174.887 174.900 0.096 0.000 0.979 235 G CA 0.704 45.833 45.100 0.049 0.000 0.663 235 G HN 0.768 nan 8.290 nan 0.000 0.533 236 M N 1.233 120.927 119.600 0.158 0.000 2.383 236 M HA 0.492 4.971 4.480 -0.001 0.000 0.325 236 M C 0.911 177.304 176.300 0.155 0.000 1.092 236 M CA -0.316 55.120 55.300 0.227 0.000 0.961 236 M CB 2.084 34.858 32.600 0.289 0.000 1.672 236 M HN 0.392 nan 8.290 nan 0.000 0.438 237 S N 0.820 116.613 115.700 0.155 0.000 2.626 237 S HA 0.113 4.583 4.470 -0.001 0.000 0.257 237 S C 0.721 175.382 174.600 0.100 0.000 1.288 237 S CA -0.243 58.018 58.200 0.102 0.000 0.980 237 S CB 0.793 64.049 63.200 0.093 0.000 0.975 237 S HN 0.856 nan 8.310 nan 0.000 0.577 238 E N -0.781 119.455 120.200 0.060 0.000 2.482 238 E HA -0.029 4.321 4.350 -0.001 0.000 0.196 238 E C 1.273 177.913 176.600 0.066 0.000 1.047 238 E CA 0.742 57.169 56.400 0.044 0.000 0.869 238 E CB 0.021 29.721 29.700 -0.000 0.000 0.836 238 E HN 0.769 nan 8.360 nan 0.000 0.520 239 T N -2.097 112.487 114.554 0.051 0.000 3.010 239 T HA 0.154 4.503 4.350 -0.001 0.000 0.257 239 T C 1.510 176.172 174.700 -0.063 0.000 1.020 239 T CA 0.625 62.711 62.100 -0.024 0.000 0.938 239 T CB 0.280 69.125 68.868 -0.038 0.000 1.049 239 T HN 0.234 nan 8.240 nan 0.000 0.522 240 G N 1.113 109.964 108.800 0.084 0.000 2.469 240 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.219 240 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.219 240 G C 1.263 176.090 174.900 -0.120 0.000 1.150 240 G CA 1.336 46.536 45.100 0.166 0.000 0.763 240 G HN 0.778 nan 8.290 nan 0.000 0.561 241 Y N 0.383 120.567 120.300 -0.194 0.000 2.465 241 Y HA -0.001 4.548 4.550 -0.001 0.000 0.289 241 Y C 2.428 178.141 175.900 -0.312 0.000 1.150 241 Y CA 1.342 59.249 58.100 -0.321 0.000 1.293 241 Y CB -0.373 37.919 38.460 -0.281 0.000 0.977 241 Y HN 0.308 nan 8.280 nan 0.000 0.556 242 Q N 0.485 119.693 119.800 -0.987 0.000 2.369 242 Q HA -0.020 4.319 4.340 -0.001 0.000 0.206 242 Q C 0.972 176.715 176.000 -0.428 0.000 0.963 242 Q CA 0.800 56.102 55.803 -0.836 0.000 0.894 242 Q CB 0.086 28.365 28.738 -0.764 0.000 0.965 242 Q HN 0.441 nan 8.270 nan 0.000 0.475 243 K N 0.130 120.319 120.400 -0.353 0.000 2.438 243 K HA 0.212 4.532 4.320 -0.001 0.000 0.205 243 K C -0.093 176.312 176.600 -0.325 0.000 1.033 243 K CA 0.020 56.178 56.287 -0.215 0.000 1.089 243 K CB 0.745 33.280 32.500 0.058 0.000 0.857 243 K HN 0.184 nan 8.250 nan 0.000 0.522 244 M N -0.793 118.504 119.600 -0.504 0.000 2.575 244 M HA 0.647 5.126 4.480 -0.001 0.000 0.284 244 M C -1.495 174.647 176.300 -0.264 0.000 1.253 244 M CA -1.212 53.772 55.300 -0.526 0.000 0.861 244 M CB 1.994 33.849 32.600 -1.242 0.000 1.733 244 M HN -0.170 nan 8.290 nan 0.000 0.462 245 L N 0.976 122.151 121.223 -0.081 0.000 2.565 245 L HA 0.739 5.078 4.340 -0.001 0.000 0.261 245 L C -1.923 175.019 176.870 0.119 0.000 0.932 245 L CA -0.218 54.609 54.840 -0.022 0.000 0.878 245 L CB 2.114 44.191 42.059 0.029 0.000 1.333 245 L HN 1.077 nan 8.230 nan 0.000 0.409 246 C N 4.870 124.196 119.300 0.044 0.000 2.307 246 C HA 0.632 5.091 4.460 -0.001 0.000 0.340 246 C C 0.133 175.232 174.990 0.182 0.000 1.275 246 C CA -0.606 58.462 59.018 0.084 0.000 1.811 246 C CB 0.323 28.057 27.740 -0.010 0.000 2.372 246 C HN 0.742 nan 8.230 nan 0.000 0.531 247 L N 4.197 125.608 121.223 0.314 0.000 2.417 247 L HA 0.359 4.698 4.340 -0.001 0.000 0.259 247 L C -0.360 176.672 176.870 0.270 0.000 1.023 247 L CA 0.102 55.099 54.840 0.262 0.000 0.901 247 L CB 0.349 42.530 42.059 0.203 0.000 1.227 247 L HN 0.755 nan 8.230 nan 0.000 0.454 248 E N 2.216 122.503 120.200 0.146 0.000 2.259 248 E HA 0.213 4.562 4.350 -0.001 0.000 0.281 248 E C -0.449 176.281 176.600 0.217 0.000 1.027 248 E CA -0.438 56.031 56.400 0.115 0.000 0.838 248 E CB 1.123 30.804 29.700 -0.031 0.000 1.066 248 E HN 0.366 nan 8.360 nan 0.000 0.401 249 T N 2.319 117.032 114.554 0.266 0.000 2.737 249 T HA 0.442 4.792 4.350 -0.001 0.000 0.296 249 T C -0.319 174.435 174.700 0.090 0.000 0.922 249 T CA -0.389 61.903 62.100 0.320 0.000 1.079 249 T CB 0.624 69.749 68.868 0.429 0.000 0.892 249 T HN 0.524 nan 8.240 nan 0.000 0.514 250 A N 3.742 126.528 122.820 -0.056 0.000 2.556 250 A HA 0.822 5.142 4.320 -0.001 0.000 0.294 250 A C -0.673 176.784 177.584 -0.212 0.000 1.091 250 A CA -1.006 50.921 52.037 -0.184 0.000 0.704 250 A CB 1.474 20.254 19.000 -0.365 0.000 1.300 250 A HN 0.532 nan 8.150 nan 0.000 0.406 251 R N 2.195 122.574 120.500 -0.201 0.000 2.443 251 R HA 0.429 4.769 4.340 -0.001 0.000 0.287 251 R C -0.383 175.790 176.300 -0.213 0.000 1.425 251 R CA -0.082 55.925 56.100 -0.155 0.000 1.300 251 R CB 0.475 30.725 30.300 -0.083 0.000 1.129 251 R HN 0.798 nan 8.270 nan 0.000 0.577 252 I N 0.221 120.599 120.570 -0.320 0.000 2.899 252 I HA -0.017 4.153 4.170 -0.001 0.000 0.257 252 I C 1.441 177.339 176.117 -0.365 0.000 1.115 252 I CA 0.244 61.280 61.300 -0.441 0.000 1.451 252 I CB 0.206 37.752 38.000 -0.758 0.000 1.251 252 I HN 0.411 nan 8.210 nan 0.000 0.456 253 H N -1.465 117.565 119.070 -0.067 0.000 2.654 253 H HA 0.169 4.724 4.556 -0.001 0.000 0.264 253 H C 0.076 175.431 175.328 0.046 0.000 0.954 253 H CA 0.297 56.328 56.048 -0.029 0.000 1.199 253 H CB 0.044 29.769 29.762 -0.061 0.000 1.446 253 H HN 0.164 nan 8.280 nan 0.000 0.516 254 H N 1.545 120.622 119.070 0.012 0.000 2.641 254 H HA 0.293 4.849 4.556 0.000 0.000 0.295 254 H C -0.191 175.135 175.328 -0.003 0.000 1.070 254 H CA -0.415 55.637 56.048 0.006 0.000 1.257 254 H CB -0.273 29.483 29.762 -0.011 0.000 1.393 254 H HN 0.003 nan 8.280 nan 0.000 0.464 255 L N 4.548 125.679 121.223 -0.152 0.000 2.472 255 L HA 0.148 4.487 4.340 -0.001 0.000 0.260 255 L C 0.194 176.912 176.870 -0.254 0.000 1.209 255 L CA -0.465 54.282 54.840 -0.156 0.000 0.817 255 L CB 0.509 42.536 42.059 -0.055 0.000 1.106 255 L HN 0.482 nan 8.230 nan 0.000 0.479 256 L N 1.402 122.554 121.223 -0.119 0.000 2.307 256 L HA 0.333 4.672 4.340 -0.001 0.000 0.282 256 L C 0.107 177.054 176.870 0.127 0.000 1.051 256 L CA -0.498 54.323 54.840 -0.031 0.000 0.804 256 L CB 1.355 43.429 42.059 0.025 0.000 1.197 256 L HN 0.541 nan 8.230 nan 0.000 0.431 257 E N 1.459 121.767 120.200 0.180 0.000 2.254 257 E HA 0.258 4.608 4.350 -0.001 0.000 0.258 257 E C -0.778 175.995 176.600 0.288 0.000 1.033 257 E CA -0.940 55.621 56.400 0.268 0.000 0.893 257 E CB 1.394 31.189 29.700 0.159 0.000 1.204 257 E HN 0.258 nan 8.360 nan 0.000 0.425 258 F N 0.787 120.747 119.950 0.016 0.000 2.604 258 F HA 0.135 4.662 4.527 -0.001 0.000 0.393 258 F C 1.456 177.196 175.800 -0.100 0.000 1.043 258 F CA 1.961 59.860 58.000 -0.169 0.000 1.227 258 F CB 0.083 39.037 39.000 -0.076 0.000 1.016 258 F HN 0.624 nan 8.300 nan 0.000 0.556 259 G N 3.465 111.852 108.800 -0.689 0.000 2.184 259 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 259 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 259 G C 0.136 174.881 174.900 -0.258 0.000 0.975 259 G CA 0.236 45.068 45.100 -0.447 0.000 0.642 259 G HN 0.674 nan 8.290 nan 0.000 0.536 260 E N 0.972 121.076 120.200 -0.159 0.000 2.331 260 E HA 0.517 4.866 4.350 -0.001 0.000 0.272 260 E C 0.549 177.085 176.600 -0.107 0.000 1.036 260 E CA 0.334 56.692 56.400 -0.071 0.000 0.864 260 E CB 1.149 30.854 29.700 0.009 0.000 1.035 260 E HN 0.510 nan 8.360 nan 0.000 0.408 261 S N 2.569 118.231 115.700 -0.064 0.000 2.689 261 S HA 0.781 5.251 4.470 -0.001 0.000 0.306 261 S C -0.545 174.091 174.600 0.061 0.000 1.104 261 S CA -1.042 57.134 58.200 -0.041 0.000 0.973 261 S CB 1.087 64.234 63.200 -0.089 0.000 1.121 261 S HN 0.511 nan 8.310 nan 0.000 0.523 262 L N -0.742 120.554 121.223 0.122 0.000 2.445 262 L HA 0.950 5.289 4.340 -0.001 0.000 0.262 262 L C -0.815 176.166 176.870 0.185 0.000 0.974 262 L CA -0.624 54.311 54.840 0.158 0.000 0.822 262 L CB 2.008 44.153 42.059 0.143 0.000 1.339 262 L HN 1.036 nan 8.230 nan 0.000 0.409 263 S N 1.569 117.416 115.700 0.245 0.000 2.656 263 S HA 0.864 5.333 4.470 -0.001 0.000 0.273 263 S C -1.446 173.347 174.600 0.322 0.000 1.168 263 S CA -0.565 57.800 58.200 0.274 0.000 0.817 263 S CB 1.980 65.362 63.200 0.304 0.000 1.146 263 S HN 1.072 nan 8.310 nan 0.000 0.475 264 V N 0.268 120.345 119.914 0.271 0.000 2.888 264 V HA 0.678 4.798 4.120 -0.001 0.000 0.309 264 V C -1.572 174.544 176.094 0.036 0.000 1.114 264 V CA -0.423 61.933 62.300 0.092 0.000 0.940 264 V CB 1.802 33.650 31.823 0.041 0.000 1.021 264 V HN 1.090 nan 8.190 nan 0.000 0.426 265 E N 6.056 126.166 120.200 -0.151 0.000 2.155 265 E HA 0.527 4.876 4.350 -0.001 0.000 0.264 265 E C -1.219 175.314 176.600 -0.111 0.000 0.886 265 E CA -0.603 55.667 56.400 -0.217 0.000 0.752 265 E CB 1.332 30.823 29.700 -0.348 0.000 1.133 265 E HN 0.697 nan 8.360 nan 0.000 0.414 266 I N 3.406 123.936 120.570 -0.066 0.000 2.392 266 I HA 0.367 4.536 4.170 -0.001 0.000 0.295 266 I C -0.015 176.221 176.117 0.200 0.000 0.985 266 I CA -0.589 60.763 61.300 0.087 0.000 1.221 266 I CB 1.522 39.642 38.000 0.201 0.000 1.366 266 I HN 0.475 nan 8.210 nan 0.000 0.467 267 S N 6.078 121.930 115.700 0.252 0.000 2.570 267 S HA 0.710 5.179 4.470 -0.001 0.000 0.270 267 S C -1.129 173.589 174.600 0.197 0.000 1.149 267 S CA -1.008 57.367 58.200 0.292 0.000 0.837 267 S CB 1.858 65.155 63.200 0.160 0.000 1.124 267 S HN 0.484 nan 8.310 nan 0.000 0.465 268 L N 1.775 123.091 121.223 0.155 0.000 2.331 268 L HA 0.748 5.088 4.340 -0.001 0.000 0.275 268 L C -0.030 176.867 176.870 0.045 0.000 1.022 268 L CA -0.638 54.244 54.840 0.070 0.000 0.812 268 L CB 1.798 43.870 42.059 0.023 0.000 1.257 268 L HN 1.007 nan 8.230 nan 0.000 0.435 269 K N 0.000 120.414 120.400 0.024 0.000 2.780 269 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 269 K CA 0.000 56.295 56.287 0.014 0.000 0.838 269 K CB 0.000 32.505 32.500 0.008 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543