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 1fou_1_K DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFKLQTXX XXXXXXXXXX XXXXXXDEQI DSSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.598 174.600 -0.003 0.000 1.055 11 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 11 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 12 I N 1.368 121.937 120.570 -0.002 0.000 3.171 12 I HA 0.378 4.548 4.170 0.000 0.000 0.329 12 I C 0.433 176.552 176.117 0.003 0.000 1.522 12 I CA -0.228 61.072 61.300 0.001 0.000 0.948 12 I CB 0.516 38.517 38.000 0.000 0.000 1.527 12 I HN 0.110 nan 8.210 nan 0.000 0.547 13 N N 1.173 119.874 118.700 0.002 0.000 2.235 13 N HA 0.068 4.808 4.740 0.000 0.000 0.209 13 N C 1.123 176.637 175.510 0.006 0.000 1.122 13 N CA 0.249 53.301 53.050 0.004 0.000 0.845 13 N CB 0.628 39.115 38.487 -0.001 0.000 1.004 13 N HN 0.317 nan 8.380 nan 0.000 0.499 14 E N 1.104 121.308 120.200 0.007 0.000 3.020 14 E HA 0.009 4.359 4.350 0.000 0.000 0.417 14 E C 1.858 178.466 176.600 0.013 0.000 0.583 14 E CA -0.146 56.259 56.400 0.008 0.000 2.559 14 E CB -0.619 29.085 29.700 0.006 0.000 1.719 14 E HN 0.088 nan 8.360 nan 0.000 0.514 15 I N 1.322 121.900 120.570 0.013 0.000 2.462 15 I HA -0.350 3.820 4.170 0.000 0.000 0.259 15 I C 2.738 178.872 176.117 0.028 0.000 1.156 15 I CA 1.143 62.453 61.300 0.017 0.000 1.417 15 I CB -0.307 37.701 38.000 0.014 0.000 1.088 15 I HN 0.344 nan 8.210 nan 0.000 0.442 16 Q N 1.211 121.027 119.800 0.027 0.000 1.921 16 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 16 Q C 2.313 178.341 176.000 0.047 0.000 0.994 16 Q CA 2.023 57.847 55.803 0.037 0.000 0.857 16 Q CB -0.073 28.680 28.738 0.025 0.000 0.925 16 Q HN 0.378 nan 8.270 nan 0.000 0.421 17 R N -0.087 120.434 120.500 0.034 0.000 2.133 17 R HA -0.216 4.124 4.340 0.000 0.000 0.247 17 R C 2.524 178.854 176.300 0.049 0.000 1.151 17 R CA 1.633 57.755 56.100 0.035 0.000 0.971 17 R CB -0.281 30.028 30.300 0.016 0.000 0.866 17 R HN 0.415 nan 8.270 nan 0.000 0.447 18 Q N 0.883 120.709 119.800 0.043 0.000 1.993 18 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 18 Q C 2.106 178.144 176.000 0.064 0.000 0.984 18 Q CA 1.551 57.381 55.803 0.045 0.000 0.837 18 Q CB -0.249 28.506 28.738 0.028 0.000 0.902 18 Q HN 0.319 nan 8.270 nan 0.000 0.423 19 K N 0.577 121.017 120.400 0.067 0.000 2.097 19 K HA -0.148 4.173 4.320 0.000 0.000 0.206 19 K C 2.042 178.753 176.600 0.185 0.000 1.049 19 K CA 1.067 57.409 56.287 0.093 0.000 0.933 19 K CB -0.034 32.525 32.500 0.097 0.000 0.717 19 K HN 0.030 nan 8.250 nan 0.000 0.442 20 R N 0.227 120.825 120.500 0.164 0.000 2.152 20 R HA -0.041 4.299 4.340 0.000 0.000 0.232 20 R C 1.784 178.220 176.300 0.227 0.000 1.117 20 R CA 1.221 57.435 56.100 0.191 0.000 0.981 20 R CB -0.084 30.278 30.300 0.104 0.000 0.870 20 R HN 0.290 nan 8.270 nan 0.000 0.451 21 N N 0.096 118.902 118.700 0.178 0.000 2.424 21 N HA -0.047 4.693 4.740 0.000 0.000 0.178 21 N C 1.451 177.116 175.510 0.258 0.000 1.060 21 N CA 0.309 53.486 53.050 0.213 0.000 0.901 21 N CB 0.167 38.732 38.487 0.130 0.000 0.979 21 N HN 0.208 nan 8.380 nan 0.000 0.451 22 R N -0.141 120.454 120.500 0.159 0.000 2.070 22 R HA -0.122 4.218 4.340 0.000 0.000 0.232 22 R C 1.667 177.977 176.300 0.017 0.000 1.138 22 R CA 1.559 57.668 56.100 0.016 0.000 0.936 22 R CB -0.233 29.982 30.300 -0.141 0.000 0.839 22 R HN 0.184 nan 8.270 nan 0.000 0.429 23 W N -0.028 121.333 121.300 0.102 0.000 2.350 23 W HA -0.219 4.441 4.660 -0.000 0.000 0.289 23 W C 2.015 178.686 176.519 0.254 0.000 1.215 23 W CA 0.788 58.201 57.345 0.112 0.000 1.236 23 W CB -0.427 29.130 29.460 0.162 0.000 1.130 23 W HN 0.193 nan 8.180 nan 0.000 0.541 24 F N 0.978 121.150 119.950 0.369 0.000 2.134 24 F HA -0.209 4.318 4.527 0.000 0.000 0.299 24 F C 1.956 177.890 175.800 0.223 0.000 1.097 24 F CA 1.759 59.939 58.000 0.300 0.000 1.264 24 F CB -0.784 38.325 39.000 0.181 0.000 1.001 24 F HN -0.184 nan 8.300 nan 0.000 0.479 25 I N -0.350 120.205 120.570 -0.024 0.000 2.286 25 I HA -0.294 3.876 4.170 0.000 0.000 0.248 25 I C 2.480 178.494 176.117 -0.172 0.000 1.115 25 I CA 1.641 62.828 61.300 -0.189 0.000 1.392 25 I CB -1.011 36.970 38.000 -0.033 0.000 1.065 25 I HN 0.231 nan 8.210 nan 0.000 0.418 26 H N 1.203 120.144 119.070 -0.215 0.000 2.251 26 H HA -0.252 4.304 4.556 0.000 0.000 0.294 26 H C 2.143 177.358 175.328 -0.189 0.000 1.078 26 H CA 2.206 58.069 56.048 -0.308 0.000 1.246 26 H CB -0.673 28.764 29.762 -0.541 0.000 1.358 26 H HN 0.315 nan 8.280 nan 0.000 0.488 27 Y N -0.238 120.041 120.300 -0.035 0.000 2.333 27 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 27 Y C 2.816 178.657 175.900 -0.098 0.000 1.144 27 Y CA 0.653 58.758 58.100 0.008 0.000 1.228 27 Y CB -0.084 38.502 38.460 0.209 0.000 0.985 27 Y HN 0.290 nan 8.280 nan 0.000 0.542 28 L N 0.520 121.659 121.223 -0.140 0.000 2.093 28 L HA -0.197 4.143 4.340 0.000 0.000 0.208 28 L C 1.086 177.833 176.870 -0.205 0.000 1.085 28 L CA 1.823 56.507 54.840 -0.259 0.000 0.755 28 L CB -0.467 41.251 42.059 -0.569 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 N N -1.293 117.294 118.700 -0.187 0.000 2.395 29 N HA -0.150 4.590 4.740 0.000 0.000 0.175 29 N C 1.599 177.046 175.510 -0.105 0.000 1.029 29 N CA 0.566 53.525 53.050 -0.152 0.000 0.897 29 N CB -0.296 38.120 38.487 -0.118 0.000 0.991 29 N HN 0.324 nan 8.380 nan 0.000 0.441 30 Y N 2.073 122.215 120.300 -0.263 0.000 2.130 30 Y HA 0.051 4.601 4.550 -0.000 0.000 0.287 30 Y C 2.037 177.865 175.900 -0.121 0.000 1.124 30 Y CA 1.107 59.086 58.100 -0.202 0.000 1.118 30 Y CB -0.689 37.603 38.460 -0.281 0.000 0.994 30 Y HN -0.111 nan 8.280 nan 0.000 0.497 31 L N 0.027 121.137 121.223 -0.188 0.000 2.043 31 L HA -0.324 4.016 4.340 0.000 0.000 0.212 31 L C 2.572 179.193 176.870 -0.415 0.000 1.075 31 L CA 1.886 56.518 54.840 -0.346 0.000 0.752 31 L CB -0.762 41.165 42.059 -0.220 0.000 0.891 31 L HN 0.324 nan 8.230 nan 0.000 0.432 32 Q N -0.231 119.325 119.800 -0.407 0.000 2.030 32 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 32 Q C 2.491 178.050 176.000 -0.734 0.000 0.986 32 Q CA 2.181 57.574 55.803 -0.682 0.000 0.843 32 Q CB -0.172 28.192 28.738 -0.622 0.000 0.904 32 Q HN 0.646 nan 8.270 nan 0.000 0.420 33 S N 0.501 115.969 115.700 -0.386 0.000 2.387 33 S HA -0.172 4.298 4.470 0.000 0.000 0.230 33 S C 1.931 176.418 174.600 -0.189 0.000 1.035 33 S CA 1.013 59.105 58.200 -0.180 0.000 1.014 33 S CB -0.519 62.669 63.200 -0.019 0.000 0.836 33 S HN 0.283 nan 8.310 nan 0.000 0.466 34 L N 1.280 122.313 121.223 -0.317 0.000 2.023 34 L HA 0.028 4.368 4.340 0.000 0.000 0.205 34 L C 3.293 179.974 176.870 -0.314 0.000 1.073 34 L CA 1.061 55.708 54.840 -0.322 0.000 0.745 34 L CB -1.129 40.645 42.059 -0.474 0.000 0.900 34 L HN 0.462 nan 8.230 nan 0.000 0.435 35 A N -0.033 122.527 122.820 -0.435 0.000 1.869 35 A HA -0.292 4.028 4.320 0.000 0.000 0.218 35 A C 2.099 179.476 177.584 -0.346 0.000 1.203 35 A CA 2.065 53.793 52.037 -0.516 0.000 0.638 35 A CB -1.135 17.463 19.000 -0.671 0.000 0.831 35 A HN 0.377 nan 8.150 nan 0.000 0.450 36 Y N 0.268 120.410 120.300 -0.264 0.000 2.165 36 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 36 Y C 2.713 178.685 175.900 0.120 0.000 1.155 36 Y CA 1.190 59.308 58.100 0.031 0.000 1.164 36 Y CB -1.072 37.416 38.460 0.046 0.000 0.978 36 Y HN 0.593 nan 8.280 nan 0.000 0.513 37 Q N 1.422 121.330 119.800 0.181 0.000 2.170 37 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 37 Q C 0.419 176.480 176.000 0.101 0.000 0.976 37 Q CA 0.621 56.504 55.803 0.133 0.000 0.858 37 Q CB -0.696 28.080 28.738 0.062 0.000 0.907 37 Q HN 0.396 nan 8.270 nan 0.000 0.433 38 L N 2.026 123.248 121.223 -0.002 0.000 2.525 38 L HA -0.007 4.333 4.340 0.000 0.000 0.278 38 L C -0.389 176.458 176.870 -0.038 0.000 1.218 38 L CA 0.639 55.353 54.840 -0.210 0.000 0.878 38 L CB -0.279 41.472 42.059 -0.514 0.000 1.127 38 L HN 0.110 nan 8.230 nan 0.000 0.492 39 F N 0.877 120.933 119.950 0.176 0.000 2.152 39 F HA -0.136 4.391 4.527 0.000 0.000 0.518 39 F C 0.127 175.983 175.800 0.094 0.000 1.286 39 F CA 0.173 58.212 58.000 0.065 0.000 1.663 39 F CB -0.683 38.350 39.000 0.054 0.000 2.663 39 F HN 0.635 nan 8.300 nan 0.000 0.723 40 E N 2.220 122.521 120.200 0.168 0.000 2.266 40 E HA 0.624 4.974 4.350 0.000 0.000 0.268 40 E C -0.659 175.941 176.600 0.000 0.000 0.879 40 E CA -0.654 55.850 56.400 0.173 0.000 0.762 40 E CB 1.216 30.994 29.700 0.130 0.000 1.199 40 E HN 0.382 nan 8.360 nan 0.000 0.422 41 W N 1.971 123.310 121.300 0.065 0.000 3.276 41 W HA 0.244 4.904 4.660 -0.000 0.000 0.266 41 W C -0.089 176.440 176.519 0.016 0.000 0.994 41 W CA 0.572 57.932 57.345 0.026 0.000 2.135 41 W CB -0.193 29.283 29.460 0.026 0.000 1.240 41 W HN 0.619 nan 8.180 nan 0.000 0.550 42 E N 1.503 121.869 120.200 0.277 0.000 5.642 42 E HA -0.324 4.026 4.350 0.000 0.000 0.186 42 E C -0.402 176.262 176.600 0.107 0.000 1.588 42 E CA 1.256 57.743 56.400 0.146 0.000 1.263 42 E CB -1.314 28.448 29.700 0.103 0.000 1.005 42 E HN 0.588 nan 8.360 nan 0.000 0.322 43 N N 2.375 121.128 118.700 0.089 0.000 3.298 43 N HA -0.036 4.704 4.740 0.000 0.000 0.197 43 N C -1.110 174.427 175.510 0.045 0.000 1.022 43 N CA 0.570 53.652 53.050 0.055 0.000 1.258 43 N CB -0.647 37.865 38.487 0.042 0.000 1.059 43 N HN 0.344 nan 8.380 nan 0.000 0.547 44 L N 0.758 122.014 121.223 0.056 0.000 2.454 44 L HA 0.636 4.976 4.340 0.000 0.000 0.256 44 L C -1.538 175.316 176.870 -0.026 0.000 1.136 44 L CA -1.675 53.179 54.840 0.023 0.000 0.804 44 L CB 0.305 42.390 42.059 0.043 0.000 1.181 44 L HN -0.030 nan 8.230 nan 0.000 0.469 45 P HA 0.098 nan 4.420 nan 0.000 0.276 45 P C -2.003 175.275 177.300 -0.036 0.000 1.243 45 P CA -1.042 62.004 63.100 -0.090 0.000 0.768 45 P CB 0.272 31.770 31.700 -0.338 0.000 0.856 46 P HA -0.201 nan 4.420 nan 0.000 0.225 46 P C 0.690 177.981 177.300 -0.016 0.000 1.141 46 P CA 1.384 64.485 63.100 0.000 0.000 0.774 46 P CB -0.238 31.471 31.700 0.014 0.000 0.760 47 T N 0.431 114.977 114.554 -0.013 0.000 2.754 47 T HA -0.020 4.330 4.350 0.000 0.000 0.238 47 T C 0.964 175.594 174.700 -0.116 0.000 1.091 47 T CA -0.157 61.916 62.100 -0.043 0.000 1.358 47 T CB -0.912 67.959 68.868 0.006 0.000 1.006 47 T HN -0.083 nan 8.240 nan 0.000 0.411 48 I N 3.390 123.844 120.570 -0.194 0.000 3.310 48 I HA -0.125 4.045 4.170 0.000 0.000 0.345 48 I C 0.416 176.422 176.117 -0.185 0.000 1.215 48 I CA -0.092 61.034 61.300 -0.289 0.000 1.472 48 I CB -0.598 37.149 38.000 -0.421 0.000 1.305 48 I HN 0.325 nan 8.210 nan 0.000 0.500 49 N N 9.816 128.408 118.700 -0.179 0.000 2.419 49 N HA 0.315 5.055 4.740 0.000 0.000 0.264 49 N C -1.653 173.820 175.510 -0.062 0.000 1.031 49 N CA -1.782 51.216 53.050 -0.087 0.000 0.951 49 N CB 1.263 39.714 38.487 -0.061 0.000 1.101 49 N HN 0.250 nan 8.380 nan 0.000 0.488 50 P HA -0.168 nan 4.420 nan 0.000 0.213 50 P C 0.884 178.192 177.300 0.014 0.000 1.170 50 P CA 1.299 64.379 63.100 -0.034 0.000 0.898 50 P CB 0.061 31.786 31.700 0.041 0.000 0.787 51 S N 0.584 116.319 115.700 0.058 0.000 2.427 51 S HA -0.247 4.223 4.470 0.000 0.000 0.231 51 S C 1.798 176.423 174.600 0.041 0.000 1.045 51 S CA 1.662 59.898 58.200 0.060 0.000 1.154 51 S CB -1.822 61.420 63.200 0.071 0.000 1.093 51 S HN 0.137 nan 8.310 nan 0.000 0.422 52 F N 2.034 121.943 119.950 -0.067 0.000 2.111 52 F HA -0.242 4.285 4.527 0.000 0.000 0.300 52 F C 2.186 177.943 175.800 -0.072 0.000 1.088 52 F CA 1.522 59.483 58.000 -0.064 0.000 1.243 52 F CB -0.306 38.661 39.000 -0.055 0.000 0.996 52 F HN 0.141 nan 8.300 nan 0.000 0.483 53 L N 0.207 121.536 121.223 0.177 0.000 1.944 53 L HA -0.299 4.041 4.340 0.000 0.000 0.218 53 L C 2.375 179.238 176.870 -0.011 0.000 1.075 53 L CA 2.356 57.215 54.840 0.031 0.000 0.767 53 L CB -0.646 41.295 42.059 -0.196 0.000 0.890 53 L HN 0.219 nan 8.230 nan 0.000 0.434 54 E N -0.364 119.834 120.200 -0.003 0.000 2.097 54 E HA -0.277 4.073 4.350 0.000 0.000 0.196 54 E C 2.177 178.744 176.600 -0.054 0.000 1.000 54 E CA 1.491 57.930 56.400 0.065 0.000 0.804 54 E CB -0.068 29.755 29.700 0.204 0.000 0.740 54 E HN 0.444 nan 8.360 nan 0.000 0.454 55 K N 0.508 120.749 120.400 -0.266 0.000 2.009 55 K HA -0.112 4.208 4.320 0.000 0.000 0.210 55 K C 2.491 178.898 176.600 -0.321 0.000 1.049 55 K CA 1.484 57.387 56.287 -0.640 0.000 0.929 55 K CB -0.179 31.905 32.500 -0.693 0.000 0.714 55 K HN -0.021 nan 8.250 nan 0.000 0.440 56 S N 1.485 117.061 115.700 -0.206 0.000 2.359 56 S HA -0.142 4.328 4.470 0.000 0.000 0.224 56 S C 2.030 176.772 174.600 0.237 0.000 1.035 56 S CA 1.232 59.493 58.200 0.102 0.000 1.018 56 S CB -0.321 62.958 63.200 0.131 0.000 0.876 56 S HN 0.218 nan 8.310 nan 0.000 0.448 57 I N 0.943 121.590 120.570 0.128 0.000 2.208 57 I HA -0.242 3.928 4.170 0.000 0.000 0.245 57 I C 2.507 178.716 176.117 0.153 0.000 1.097 57 I CA 1.339 62.726 61.300 0.145 0.000 1.363 57 I CB -0.467 37.564 38.000 0.053 0.000 1.051 57 I HN 0.357 nan 8.210 nan 0.000 0.413 58 H N 0.867 120.055 119.070 0.198 0.000 2.307 58 H HA 0.011 4.567 4.556 0.000 0.000 0.303 58 H C 1.024 176.434 175.328 0.137 0.000 1.073 58 H CA 0.748 56.944 56.048 0.246 0.000 1.338 58 H CB -0.348 29.632 29.762 0.363 0.000 1.389 58 H HN 0.405 nan 8.280 nan 0.000 0.503 59 Q N 0.694 120.525 119.800 0.052 0.000 2.443 59 Q HA 0.067 4.407 4.340 0.000 0.000 0.232 59 Q C 0.106 175.968 176.000 -0.230 0.000 1.026 59 Q CA -0.290 55.311 55.803 -0.336 0.000 0.924 59 Q CB 0.074 28.229 28.738 -0.971 0.000 1.256 59 Q HN 0.290 nan 8.270 nan 0.000 0.519 60 F N -0.804 119.174 119.950 0.045 0.000 2.566 60 F HA -0.287 4.240 4.527 0.000 0.000 0.177 60 F C 0.868 176.573 175.800 -0.159 0.000 1.103 60 F CA 0.544 58.506 58.000 -0.065 0.000 0.756 60 F CB -2.689 36.269 39.000 -0.071 0.000 0.571 60 F HN 0.761 nan 8.300 nan 0.000 0.814 61 G N -0.187 108.752 108.800 0.232 0.000 2.596 61 G HA2 -0.246 3.714 3.960 0.000 0.000 0.421 61 G HA3 -0.246 3.714 3.960 0.000 0.000 0.421 61 G C 0.466 175.570 174.900 0.340 0.000 1.364 61 G CA 1.433 46.672 45.100 0.232 0.000 0.954 61 G HN 1.139 nan 8.290 nan 0.000 0.524 62 Y N -2.358 118.148 120.300 0.344 0.000 2.850 62 Y HA -0.144 4.406 4.550 0.000 0.000 0.469 62 Y C 1.600 177.594 175.900 0.157 0.000 1.165 62 Y CA 1.603 59.854 58.100 0.252 0.000 2.638 62 Y CB -1.926 36.694 38.460 0.265 0.000 1.196 62 Y HN 2.133 nan 8.280 nan 0.000 0.625 63 V N -0.616 119.549 119.914 0.418 0.000 3.368 63 V HA 0.241 4.361 4.120 0.000 0.000 0.484 63 V C 0.069 176.154 176.094 -0.016 0.000 0.682 63 V CA 0.585 63.025 62.300 0.232 0.000 2.029 63 V CB -0.592 31.340 31.823 0.182 0.000 2.476 63 V HN 1.738 nan 8.190 nan 0.000 0.502 64 G N 5.042 113.733 108.800 -0.181 0.000 2.473 64 G HA2 0.769 4.729 3.960 0.000 0.000 0.321 64 G HA3 0.769 4.729 3.960 0.000 0.000 0.321 64 G C -1.386 173.416 174.900 -0.163 0.000 1.200 64 G CA -0.598 44.236 45.100 -0.443 0.000 0.963 64 G HN 1.096 nan 8.290 nan 0.000 0.483 65 F N 1.795 121.577 119.950 -0.279 0.000 2.434 65 F HA 0.462 4.989 4.527 -0.000 0.000 0.367 65 F C -1.049 174.603 175.800 -0.248 0.000 1.093 65 F CA -0.886 56.977 58.000 -0.227 0.000 1.085 65 F CB 1.170 40.040 39.000 -0.218 0.000 1.322 65 F HN 0.466 nan 8.300 nan 0.000 0.452 66 Y N 5.682 125.753 120.300 -0.383 0.000 2.377 66 Y HA 0.376 4.926 4.550 0.000 0.000 0.339 66 Y C -0.551 175.218 175.900 -0.219 0.000 1.011 66 Y CA -1.238 56.560 58.100 -0.503 0.000 1.093 66 Y CB 1.135 39.047 38.460 -0.913 0.000 1.201 66 Y HN 0.492 nan 8.280 nan 0.000 0.455 67 K N 4.775 124.665 120.400 -0.850 0.000 2.231 67 K HA 0.168 4.488 4.320 0.000 0.000 0.275 67 K C -0.899 175.146 176.600 -0.925 0.000 1.105 67 K CA -0.539 55.306 56.287 -0.738 0.000 0.931 67 K CB 0.670 32.815 32.500 -0.591 0.000 1.296 67 K HN 0.553 nan 8.250 nan 0.000 0.446 68 D N 5.480 125.666 120.400 -0.357 0.000 2.343 68 D HA 0.044 4.684 4.640 0.000 0.000 0.255 68 D C -1.404 174.859 176.300 -0.062 0.000 1.187 68 D CA -2.023 52.022 54.000 0.075 0.000 0.875 68 D CB 1.401 42.344 40.800 0.239 0.000 1.136 68 D HN 0.422 nan 8.370 nan 0.000 0.469 69 P HA -0.058 nan 4.420 nan 0.000 0.261 69 P C 0.671 177.963 177.300 -0.014 0.000 1.297 69 P CA 0.369 63.444 63.100 -0.041 0.000 0.757 69 P CB 0.424 32.124 31.700 0.001 0.000 1.149 70 V N -2.000 117.919 119.914 0.009 0.000 3.245 70 V HA 0.194 4.314 4.120 0.000 0.000 0.246 70 V C 0.978 177.071 176.094 -0.003 0.000 1.487 70 V CA 0.186 62.495 62.300 0.015 0.000 1.154 70 V CB 0.520 32.376 31.823 0.056 0.000 0.971 70 V HN -0.086 nan 8.190 nan 0.000 0.443 71 I N 0.665 121.232 120.570 -0.007 0.000 2.355 71 I HA 0.330 4.500 4.170 0.000 0.000 0.288 71 I C 1.538 177.585 176.117 -0.115 0.000 0.999 71 I CA -0.083 61.191 61.300 -0.043 0.000 1.163 71 I CB 1.789 39.767 38.000 -0.036 0.000 1.316 71 I HN -0.029 nan 8.210 nan 0.000 0.454 72 S N 4.191 119.826 115.700 -0.109 0.000 2.509 72 S HA -0.251 4.219 4.470 0.000 0.000 0.285 72 S C -0.028 174.387 174.600 -0.309 0.000 1.185 72 S CA 2.099 60.210 58.200 -0.148 0.000 1.152 72 S CB -0.267 62.922 63.200 -0.017 0.000 1.088 72 S HN 0.652 nan 8.310 nan 0.000 0.446 73 Y N -2.482 117.728 120.300 -0.149 0.000 2.818 73 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 73 Y C -1.175 174.541 175.900 -0.307 0.000 1.283 73 Y CA -1.205 56.761 58.100 -0.224 0.000 1.075 73 Y CB 1.365 39.689 38.460 -0.226 0.000 1.370 73 Y HN 0.078 nan 8.280 nan 0.000 0.448 74 I N 0.799 121.242 120.570 -0.213 0.000 2.800 74 I HA 0.733 4.903 4.170 0.000 0.000 0.294 74 I C -1.855 173.958 176.117 -0.507 0.000 1.538 74 I CA -0.471 60.593 61.300 -0.394 0.000 1.010 74 I CB 1.999 39.712 38.000 -0.479 0.000 1.381 74 I HN 0.608 nan 8.210 nan 0.000 0.462 75 A N 5.834 128.357 122.820 -0.495 0.000 2.399 75 A HA 0.714 5.034 4.320 0.000 0.000 0.327 75 A C -0.198 177.267 177.584 -0.199 0.000 1.367 75 A CA -0.233 51.575 52.037 -0.382 0.000 0.842 75 A CB -0.165 18.628 19.000 -0.344 0.000 1.142 75 A HN 1.162 nan 8.150 nan 0.000 0.495 76 C N 1.394 120.667 119.300 -0.044 0.000 2.358 76 C HA 0.804 5.264 4.460 0.000 0.000 0.354 76 C C -0.229 174.981 174.990 0.367 0.000 1.183 76 C CA -1.168 57.949 59.018 0.165 0.000 2.150 76 C CB 1.106 29.025 27.740 0.298 0.000 2.361 76 C HN 0.712 nan 8.230 nan 0.000 0.535 77 N N 0.462 119.374 118.700 0.355 0.000 2.361 77 N HA 0.792 5.532 4.740 0.000 0.000 0.302 77 N C 0.021 175.601 175.510 0.116 0.000 1.074 77 N CA 0.180 53.370 53.050 0.233 0.000 0.850 77 N CB 2.177 40.676 38.487 0.021 0.000 1.228 77 N HN 1.240 nan 8.380 nan 0.000 0.491 78 G N -0.707 108.053 108.800 -0.067 0.000 2.490 78 G HA2 0.617 4.577 3.960 0.000 0.000 0.308 78 G HA3 0.617 4.577 3.960 0.000 0.000 0.308 78 G C -1.967 172.715 174.900 -0.364 0.000 1.286 78 G CA -0.492 44.413 45.100 -0.325 0.000 0.825 78 G HN 0.596 nan 8.290 nan 0.000 0.479 79 A N -0.129 122.438 122.820 -0.421 0.000 2.318 79 A HA 0.720 5.040 4.320 0.000 0.000 0.317 79 A C -0.077 177.244 177.584 -0.438 0.000 1.159 79 A CA -0.564 51.312 52.037 -0.268 0.000 0.799 79 A CB 0.672 19.588 19.000 -0.140 0.000 1.194 79 A HN 0.774 nan 8.150 nan 0.000 0.479 80 L N 2.941 123.919 121.223 -0.408 0.000 2.565 80 L HA 0.157 4.497 4.340 0.000 0.000 0.275 80 L C 0.541 177.280 176.870 -0.219 0.000 1.137 80 L CA 0.136 54.748 54.840 -0.380 0.000 0.915 80 L CB -0.286 41.552 42.059 -0.369 0.000 1.232 80 L HN 0.693 nan 8.230 nan 0.000 0.473 81 S N 1.461 117.028 115.700 -0.221 0.000 2.786 81 S HA 0.903 5.373 4.470 0.000 0.000 0.307 81 S C 0.308 174.844 174.600 -0.106 0.000 1.121 81 S CA -0.020 58.094 58.200 -0.143 0.000 0.975 81 S CB 1.904 65.013 63.200 -0.152 0.000 1.220 81 S HN 0.980 nan 8.310 nan 0.000 0.550 82 G N 0.732 109.488 108.800 -0.073 0.000 2.746 82 G HA2 -0.041 3.919 3.960 0.000 0.000 0.685 82 G HA3 -0.041 3.919 3.960 0.000 0.000 0.685 82 G C -0.895 173.985 174.900 -0.033 0.000 1.350 82 G CA -0.647 44.425 45.100 -0.045 0.000 0.837 82 G HN 0.664 nan 8.290 nan 0.000 0.564 83 Q N 0.209 120.000 119.800 -0.015 0.000 2.340 83 Q HA 0.572 4.912 4.340 0.000 0.000 0.249 83 Q C 1.363 177.353 176.000 -0.017 0.000 0.957 83 Q CA -0.019 55.778 55.803 -0.010 0.000 0.882 83 Q CB 0.462 29.202 28.738 0.004 0.000 1.235 83 Q HN 0.717 nan 8.270 nan 0.000 0.439 84 R N 1.641 122.129 120.500 -0.020 0.000 2.541 84 R HA 0.489 4.829 4.340 0.000 0.000 0.263 84 R C -0.623 175.665 176.300 -0.019 0.000 1.112 84 R CA -0.831 55.249 56.100 -0.032 0.000 1.170 84 R CB 0.255 30.542 30.300 -0.022 0.000 1.167 84 R HN 0.480 nan 8.270 nan 0.000 0.582 85 D N -0.068 120.317 120.400 -0.026 0.000 2.466 85 D HA 0.102 4.742 4.640 0.000 0.000 0.262 85 D C 1.156 177.431 176.300 -0.041 0.000 1.177 85 D CA -0.732 53.265 54.000 -0.004 0.000 1.035 85 D CB 0.672 41.496 40.800 0.040 0.000 1.105 85 D HN 0.352 nan 8.370 nan 0.000 0.551 86 V N -1.074 118.746 119.914 -0.156 0.000 3.488 86 V HA -0.071 4.049 4.120 0.000 0.000 0.273 86 V C 0.534 176.514 176.094 -0.191 0.000 1.209 86 V CA 1.104 63.270 62.300 -0.223 0.000 1.179 86 V CB -1.790 29.818 31.823 -0.358 0.000 0.842 86 V HN 0.512 nan 8.190 nan 0.000 0.515 87 Y N -1.030 119.288 120.300 0.030 0.000 2.476 87 Y HA 0.308 4.858 4.550 -0.000 0.000 0.261 87 Y C 1.565 177.455 175.900 -0.016 0.000 1.077 87 Y CA -0.280 57.828 58.100 0.014 0.000 1.240 87 Y CB 0.695 39.178 38.460 0.039 0.000 1.317 87 Y HN 0.286 nan 8.280 nan 0.000 0.540 88 N N -0.267 118.498 118.700 0.107 0.000 2.949 88 N HA -0.178 4.562 4.740 0.000 0.000 0.192 88 N C 0.369 175.871 175.510 -0.013 0.000 0.979 88 N CA 0.802 53.870 53.050 0.030 0.000 1.027 88 N CB -0.730 37.766 38.487 0.016 0.000 0.992 88 N HN 0.288 nan 8.380 nan 0.000 0.567 89 Q N 0.862 120.655 119.800 -0.012 0.000 2.593 89 Q HA 0.070 4.410 4.340 0.000 0.000 0.285 89 Q C 1.342 177.227 176.000 -0.192 0.000 1.185 89 Q CA 1.265 56.998 55.803 -0.118 0.000 1.012 89 Q CB 0.409 29.017 28.738 -0.218 0.000 1.322 89 Q HN 0.347 nan 8.270 nan 0.000 0.500 90 A N 1.769 124.465 122.820 -0.207 0.000 1.840 90 A HA -0.101 4.219 4.320 0.000 0.000 0.214 90 A C 1.434 178.914 177.584 -0.175 0.000 1.198 90 A CA 2.387 54.335 52.037 -0.148 0.000 0.608 90 A CB -0.360 18.613 19.000 -0.044 0.000 0.839 90 A HN 1.004 nan 8.150 nan 0.000 0.443 91 T N -3.127 111.265 114.554 -0.271 0.000 13.126 91 T HA -0.191 4.159 4.350 0.000 0.000 0.416 91 T C 0.223 174.983 174.700 0.100 0.000 1.468 91 T CA 1.446 63.551 62.100 0.008 0.000 2.402 91 T CB -1.202 67.689 68.868 0.037 0.000 2.777 91 T HN 0.888 nan 8.240 nan 0.000 0.620 92 V N 1.858 121.787 119.914 0.025 0.000 2.488 92 V HA 0.647 4.767 4.120 0.000 0.000 0.293 92 V C -0.443 175.612 176.094 -0.065 0.000 1.027 92 V CA -0.942 61.365 62.300 0.012 0.000 0.862 92 V CB 1.485 33.299 31.823 -0.014 0.000 1.008 92 V HN 0.439 nan 8.190 nan 0.000 0.428 93 F N 4.706 124.477 119.950 -0.299 0.000 2.373 93 F HA 0.582 5.109 4.527 0.000 0.000 0.302 93 F C 1.089 176.553 175.800 -0.561 0.000 1.247 93 F CA -0.078 57.634 58.000 -0.481 0.000 1.169 93 F CB 0.664 39.223 39.000 -0.735 0.000 1.309 93 F HN 0.453 nan 8.300 nan 0.000 0.537 94 R N 1.251 121.220 120.500 -0.884 0.000 2.413 94 R HA 0.354 4.694 4.340 0.000 0.000 0.245 94 R C -1.130 174.882 176.300 -0.479 0.000 0.978 94 R CA -0.038 55.726 56.100 -0.559 0.000 1.112 94 R CB -0.331 29.733 30.300 -0.394 0.000 1.342 94 R HN 0.755 nan 8.270 nan 0.000 0.704 95 A N 0.845 123.417 122.820 -0.412 0.000 2.624 95 A HA 0.359 4.679 4.320 0.000 0.000 0.231 95 A C 0.173 177.721 177.584 -0.060 0.000 1.034 95 A CA 1.118 53.107 52.037 -0.081 0.000 0.754 95 A CB 0.097 19.344 19.000 0.412 0.000 0.953 95 A HN 0.520 nan 8.150 nan 0.000 0.509 96 A N 1.647 124.451 122.820 -0.027 0.000 2.427 96 A HA 0.768 5.088 4.320 0.000 0.000 0.298 96 A C -0.247 177.361 177.584 0.040 0.000 1.036 96 A CA 0.316 52.335 52.037 -0.029 0.000 0.701 96 A CB 1.538 20.496 19.000 -0.070 0.000 1.250 96 A HN 2.167 nan 8.150 nan 0.000 0.412 97 S N 1.949 117.682 115.700 0.056 0.000 2.570 97 S HA 0.778 5.248 4.470 0.000 0.000 0.270 97 S C -3.004 171.637 174.600 0.069 0.000 1.149 97 S CA -0.892 57.366 58.200 0.096 0.000 0.837 97 S CB 2.007 65.310 63.200 0.172 0.000 1.124 97 S HN 0.517 nan 8.310 nan 0.000 0.465 98 P HA 0.303 nan 4.420 nan 0.000 0.220 98 P C 0.126 177.463 177.300 0.063 0.000 1.778 98 P CA 0.146 63.280 63.100 0.056 0.000 0.912 98 P CB 0.296 32.032 31.700 0.060 0.000 1.861 99 V N -0.834 119.124 119.914 0.073 0.000 3.448 99 V HA 0.108 4.228 4.120 0.000 0.000 0.266 99 V C -1.268 174.912 176.094 0.144 0.000 1.837 99 V CA 0.095 62.446 62.300 0.085 0.000 1.013 99 V CB -0.410 31.460 31.823 0.079 0.000 0.947 99 V HN 0.120 nan 8.190 nan 0.000 0.338 100 Y N 2.384 122.683 120.300 -0.002 0.000 2.605 100 Y HA 0.812 5.362 4.550 -0.000 0.000 0.343 100 Y C -0.720 175.178 175.900 -0.004 0.000 1.036 100 Y CA 0.066 58.164 58.100 -0.004 0.000 1.065 100 Y CB 1.981 40.437 38.460 -0.006 0.000 1.288 100 Y HN 0.578 nan 8.280 nan 0.000 0.481 101 Q N 2.624 121.850 119.800 -0.957 0.000 2.686 101 Q HA 0.605 4.945 4.340 0.000 0.000 0.266 101 Q C -2.029 173.513 176.000 -0.764 0.000 0.965 101 Q CA -0.995 54.457 55.803 -0.584 0.000 0.894 101 Q CB 1.973 30.529 28.738 -0.303 0.000 1.583 101 Q HN 0.656 nan 8.270 nan 0.000 0.405 102 K N -0.101 120.065 120.400 -0.390 0.000 4.273 102 K HA 0.537 4.857 4.320 0.000 0.000 0.528 102 K C -1.725 174.750 176.600 -0.209 0.000 1.013 102 K CA -0.243 55.886 56.287 -0.264 0.000 0.868 102 K CB 0.852 33.213 32.500 -0.232 0.000 1.646 102 K HN 0.772 nan 8.250 nan 0.000 0.691 103 E N 0.788 120.885 120.200 -0.171 0.000 2.343 103 E HA 0.425 4.775 4.350 0.000 0.000 0.288 103 E C -1.438 175.103 176.600 -0.098 0.000 0.907 103 E CA -0.646 55.600 56.400 -0.257 0.000 0.792 103 E CB 1.274 30.877 29.700 -0.161 0.000 1.275 103 E HN 0.367 nan 8.360 nan 0.000 0.402 104 F N -0.766 119.216 119.950 0.054 0.000 2.603 104 F HA 0.597 5.124 4.527 0.000 0.000 0.317 104 F C -0.163 175.728 175.800 0.151 0.000 1.066 104 F CA -1.521 56.551 58.000 0.121 0.000 0.941 104 F CB 0.850 39.977 39.000 0.211 0.000 1.291 104 F HN -0.007 nan 8.300 nan 0.000 0.472 105 K N 1.839 122.469 120.400 0.383 0.000 2.326 105 K HA 0.349 4.669 4.320 0.000 0.000 0.275 105 K C -0.121 176.689 176.600 0.350 0.000 1.018 105 K CA -0.362 56.092 56.287 0.279 0.000 0.962 105 K CB 1.043 33.667 32.500 0.207 0.000 0.953 105 K HN 0.641 nan 8.250 nan 0.000 0.475 106 L N 1.995 123.409 121.223 0.318 0.000 2.452 106 L HA 0.187 4.527 4.340 0.000 0.000 0.194 106 L C 1.117 178.167 176.870 0.300 0.000 1.251 106 L CA -0.392 54.632 54.840 0.305 0.000 2.559 106 L CB -0.472 41.707 42.059 0.200 0.000 2.362 106 L HN 0.666 nan 8.230 nan 0.000 1.086 107 Y N 1.589 121.867 120.300 -0.038 0.000 2.536 107 Y HA 0.024 4.574 4.550 0.000 0.000 0.354 107 Y C -0.377 175.375 175.900 -0.246 0.000 1.266 107 Y CA -1.088 56.921 58.100 -0.152 0.000 1.494 107 Y CB -0.219 38.115 38.460 -0.211 0.000 1.355 107 Y HN 0.459 nan 8.280 nan 0.000 0.683 108 N N -0.287 118.167 118.700 -0.409 0.000 2.636 108 N HA 0.307 5.047 4.740 0.000 0.000 0.261 108 N C -2.244 172.983 175.510 -0.472 0.000 1.195 108 N CA -0.880 51.865 53.050 -0.508 0.000 0.902 108 N CB 1.384 39.738 38.487 -0.222 0.000 1.627 108 N HN 0.743 nan 8.380 nan 0.000 0.491 109 Y N -0.119 120.098 120.300 -0.139 0.000 2.662 109 Y HA 0.454 5.004 4.550 -0.000 0.000 0.335 109 Y C 1.541 177.396 175.900 -0.075 0.000 1.066 109 Y CA -1.260 56.790 58.100 -0.083 0.000 1.116 109 Y CB 1.251 39.662 38.460 -0.080 0.000 1.308 109 Y HN 0.534 nan 8.280 nan 0.000 0.502 110 R N -0.672 119.905 120.500 0.128 0.000 2.346 110 R HA 0.108 4.448 4.340 0.000 0.000 0.208 110 R C -1.103 175.225 176.300 0.048 0.000 1.052 110 R CA 1.206 57.334 56.100 0.047 0.000 1.116 110 R CB -0.550 29.765 30.300 0.026 0.000 1.003 110 R HN 0.629 nan 8.270 nan 0.000 0.482 111 D N -0.883 119.577 120.400 0.100 0.000 2.530 111 D HA 0.141 4.781 4.640 0.000 0.000 0.253 111 D C 0.189 176.562 176.300 0.121 0.000 1.338 111 D CA -0.136 53.903 54.000 0.065 0.000 0.806 111 D CB 0.598 41.389 40.800 -0.015 0.000 1.160 111 D HN 0.177 nan 8.370 nan 0.000 0.514 112 M N -0.294 119.385 119.600 0.132 0.000 2.314 112 M HA 0.326 4.806 4.480 0.000 0.000 0.206 112 M C -0.962 175.313 176.300 -0.041 0.000 1.539 112 M CA 0.035 55.345 55.300 0.016 0.000 1.845 112 M CB 0.749 33.205 32.600 -0.241 0.000 1.080 112 M HN -0.391 nan 8.290 nan 0.000 0.885 113 K N 1.796 122.140 120.400 -0.092 0.000 5.288 113 K HA -0.202 4.118 4.320 0.000 0.000 0.571 113 K C -0.943 175.642 176.600 -0.024 0.000 2.580 113 K CA 1.373 57.625 56.287 -0.058 0.000 2.030 113 K CB -0.632 31.845 32.500 -0.038 0.000 2.497 113 K HN 0.769 nan 8.250 nan 0.000 0.162 114 E N -0.201 120.000 120.200 0.002 0.000 2.299 114 E HA 0.109 4.459 4.350 0.000 0.000 0.260 114 E C -1.482 175.144 176.600 0.043 0.000 1.288 114 E CA -0.700 55.715 56.400 0.025 0.000 0.904 114 E CB 0.782 30.499 29.700 0.028 0.000 1.562 114 E HN 0.377 nan 8.360 nan 0.000 0.462 115 E N 1.929 122.159 120.200 0.051 0.000 2.415 115 E HA 0.088 4.438 4.350 0.000 0.000 0.260 115 E C -0.656 175.981 176.600 0.062 0.000 1.016 115 E CA 1.146 57.579 56.400 0.054 0.000 0.924 115 E CB -0.055 29.677 29.700 0.054 0.000 0.961 115 E HN 0.566 nan 8.360 nan 0.000 0.459 116 D N 0.461 120.885 120.400 0.040 0.000 3.781 116 D HA -0.223 4.417 4.640 0.000 0.000 0.210 116 D C 0.653 176.948 176.300 -0.010 0.000 1.402 116 D CA 1.243 55.240 54.000 -0.004 0.000 1.110 116 D CB -0.893 39.925 40.800 0.032 0.000 0.665 116 D HN 0.527 nan 8.370 nan 0.000 0.807 117 M N -1.615 117.942 119.600 -0.070 0.000 2.133 117 M HA 0.572 5.052 4.480 0.000 0.000 0.539 117 M C -0.497 175.783 176.300 -0.034 0.000 2.182 117 M CA 0.584 55.846 55.300 -0.063 0.000 0.670 117 M CB 1.340 33.883 32.600 -0.096 0.000 4.076 117 M HN 1.245 nan 8.290 nan 0.000 0.650 118 G N 1.107 109.844 108.800 -0.105 0.000 2.730 118 G HA2 0.271 4.231 3.960 0.000 0.000 0.644 118 G HA3 0.271 4.231 3.960 0.000 0.000 0.644 118 G C -1.269 173.640 174.900 0.015 0.000 1.168 118 G CA -0.377 44.647 45.100 -0.126 0.000 1.240 118 G HN 0.682 nan 8.290 nan 0.000 0.551 119 V N 1.247 121.136 119.914 -0.041 0.000 3.211 119 V HA 0.802 4.922 4.120 0.000 0.000 0.319 119 V C 0.534 176.567 176.094 -0.101 0.000 1.096 119 V CA -0.836 61.442 62.300 -0.037 0.000 1.029 119 V CB 2.108 33.889 31.823 -0.068 0.000 1.137 119 V HN 0.773 nan 8.190 nan 0.000 0.453 120 V N 2.776 122.595 119.914 -0.158 0.000 2.409 120 V HA 0.412 4.532 4.120 0.000 0.000 0.290 120 V C -0.274 175.665 176.094 -0.258 0.000 1.017 120 V CA -0.238 61.861 62.300 -0.335 0.000 0.841 120 V CB 1.495 32.946 31.823 -0.620 0.000 1.003 120 V HN 0.614 nan 8.190 nan 0.000 0.426 121 I N 5.945 126.436 120.570 -0.131 0.000 2.241 121 I HA 0.284 4.454 4.170 0.000 0.000 0.294 121 I C -0.083 176.077 176.117 0.072 0.000 1.145 121 I CA -0.175 61.139 61.300 0.024 0.000 1.261 121 I CB -0.258 37.800 38.000 0.096 0.000 1.475 121 I HN 0.491 nan 8.210 nan 0.000 0.533 122 Y N 3.617 123.987 120.300 0.116 0.000 2.357 122 Y HA 0.035 4.585 4.550 0.000 0.000 0.340 122 Y C 0.959 176.924 175.900 0.108 0.000 1.260 122 Y CA -0.125 58.057 58.100 0.138 0.000 1.425 122 Y CB 0.590 39.106 38.460 0.093 0.000 1.326 122 Y HN 0.487 nan 8.280 nan 0.000 0.580 123 N N 3.923 122.827 118.700 0.340 0.000 2.424 123 N HA 0.138 4.878 4.740 0.000 0.000 0.271 123 N C -1.151 174.433 175.510 0.122 0.000 0.985 123 N CA -0.358 52.829 53.050 0.229 0.000 0.921 123 N CB 0.277 38.934 38.487 0.283 0.000 1.149 123 N HN 0.796 nan 8.380 nan 0.000 0.492 124 N N 2.001 120.712 118.700 0.018 0.000 5.240 124 N HA -0.263 4.477 4.740 0.000 0.000 0.362 124 N C -0.457 174.974 175.510 -0.132 0.000 1.162 124 N CA 1.012 53.970 53.050 -0.153 0.000 2.721 124 N CB -0.453 37.802 38.487 -0.387 0.000 0.515 124 N HN 0.602 nan 8.380 nan 0.000 0.779 125 D N 0.014 120.313 120.400 -0.167 0.000 2.292 125 D HA -0.102 4.538 4.640 0.000 0.000 0.205 125 D C 0.646 176.794 176.300 -0.254 0.000 0.994 125 D CA 1.935 55.830 54.000 -0.176 0.000 0.897 125 D CB -0.079 40.630 40.800 -0.152 0.000 0.907 125 D HN 0.535 nan 8.370 nan 0.000 0.467 126 M N -1.188 118.225 119.600 -0.311 0.000 2.575 126 M HA 0.510 4.990 4.480 0.000 0.000 0.284 126 M C -0.579 175.524 176.300 -0.328 0.000 1.253 126 M CA -1.037 53.988 55.300 -0.459 0.000 0.861 126 M CB 2.567 34.682 32.600 -0.809 0.000 1.733 126 M HN -0.185 nan 8.290 nan 0.000 0.462 127 A N 1.613 124.289 122.820 -0.240 0.000 2.358 127 A HA 0.246 4.566 4.320 0.000 0.000 0.232 127 A C -0.321 177.365 177.584 0.169 0.000 1.498 127 A CA 0.257 52.353 52.037 0.098 0.000 1.400 127 A CB -1.312 17.927 19.000 0.397 0.000 0.852 127 A HN 0.650 nan 8.150 nan 0.000 0.605 128 F N 0.642 120.633 119.950 0.069 0.000 2.427 128 F HA 0.251 4.778 4.527 0.000 0.000 0.352 128 F C -1.991 173.889 175.800 0.133 0.000 1.100 128 F CA -2.387 55.659 58.000 0.077 0.000 1.191 128 F CB 1.197 40.229 39.000 0.054 0.000 1.128 128 F HN 0.184 nan 8.300 nan 0.000 0.533 129 P HA 0.119 nan 4.420 nan 0.000 0.279 129 P C 0.170 177.655 177.300 0.309 0.000 1.239 129 P CA -0.125 63.136 63.100 0.268 0.000 0.789 129 P CB 1.144 32.944 31.700 0.166 0.000 0.933 130 T N 0.117 114.918 114.554 0.411 0.000 2.857 130 T HA -0.111 4.239 4.350 0.000 0.000 0.266 130 T C 1.781 176.620 174.700 0.233 0.000 1.048 130 T CA 1.534 63.906 62.100 0.453 0.000 1.139 130 T CB -0.796 68.391 68.868 0.533 0.000 0.874 130 T HN 0.408 nan 8.240 nan 0.000 0.455 131 T N 2.625 117.277 114.554 0.164 0.000 2.680 131 T HA -0.116 4.234 4.350 0.000 0.000 0.268 131 T C -0.470 174.263 174.700 0.054 0.000 1.033 131 T CA 1.666 63.806 62.100 0.067 0.000 1.152 131 T CB -0.949 67.945 68.868 0.043 0.000 0.859 131 T HN 0.434 nan 8.240 nan 0.000 0.452 132 P HA -0.012 nan 4.420 nan 0.000 0.217 132 P C 1.474 178.797 177.300 0.037 0.000 1.151 132 P CA 1.165 64.291 63.100 0.043 0.000 0.828 132 P CB -0.192 31.520 31.700 0.021 0.000 0.788 133 T N 0.846 115.431 114.554 0.052 0.000 2.777 133 T HA -0.023 4.327 4.350 0.000 0.000 0.266 133 T C 1.929 176.649 174.700 0.032 0.000 1.040 133 T CA 0.975 63.084 62.100 0.015 0.000 1.141 133 T CB -0.729 68.115 68.868 -0.039 0.000 0.868 133 T HN 0.038 nan 8.240 nan 0.000 0.444 134 L N 0.991 122.222 121.223 0.015 0.000 2.079 134 L HA -0.123 4.217 4.340 0.000 0.000 0.210 134 L C 2.743 179.644 176.870 0.052 0.000 1.081 134 L CA 1.351 56.186 54.840 -0.008 0.000 0.752 134 L CB -0.728 41.281 42.059 -0.084 0.000 0.896 134 L HN 0.361 nan 8.230 nan 0.000 0.433 135 E N 0.339 120.581 120.200 0.071 0.000 2.031 135 E HA -0.263 4.087 4.350 0.000 0.000 0.193 135 E C 2.217 178.928 176.600 0.185 0.000 0.994 135 E CA 1.196 57.692 56.400 0.160 0.000 0.800 135 E CB -0.397 29.406 29.700 0.173 0.000 0.752 135 E HN 0.305 nan 8.360 nan 0.000 0.447 136 L N 0.437 121.710 121.223 0.084 0.000 2.013 136 L HA -0.178 4.162 4.340 0.000 0.000 0.212 136 L C 2.261 179.082 176.870 -0.083 0.000 1.073 136 L CA 1.643 56.474 54.840 -0.015 0.000 0.753 136 L CB -0.460 41.544 42.059 -0.092 0.000 0.890 136 L HN -0.024 nan 8.230 nan 0.000 0.432 137 F N -0.830 119.083 119.950 -0.061 0.000 2.407 137 F HA -0.056 4.471 4.527 0.000 0.000 0.299 137 F C 2.312 178.099 175.800 -0.022 0.000 1.097 137 F CA 0.944 58.895 58.000 -0.082 0.000 1.422 137 F CB -0.437 38.461 39.000 -0.169 0.000 1.067 137 F HN 0.190 nan 8.300 nan 0.000 0.539 138 A N -0.531 122.407 122.820 0.196 0.000 2.016 138 A HA 0.130 4.450 4.320 0.000 0.000 0.217 138 A C 2.314 180.093 177.584 0.324 0.000 1.162 138 A CA 1.099 53.270 52.037 0.224 0.000 0.662 138 A CB -0.935 18.155 19.000 0.149 0.000 0.812 138 A HN 0.256 nan 8.150 nan 0.000 0.450 139 A N -0.376 122.630 122.820 0.309 0.000 1.898 139 A HA -0.111 4.209 4.320 0.000 0.000 0.216 139 A C 2.015 179.656 177.584 0.094 0.000 1.181 139 A CA 1.574 53.756 52.037 0.243 0.000 0.620 139 A CB -0.336 18.710 19.000 0.077 0.000 0.819 139 A HN 0.407 nan 8.150 nan 0.000 0.442 140 E N -0.008 120.190 120.200 -0.003 0.000 2.047 140 E HA -0.113 4.237 4.350 0.000 0.000 0.191 140 E C 2.097 178.665 176.600 -0.053 0.000 0.987 140 E CA 0.947 57.307 56.400 -0.065 0.000 0.799 140 E CB -0.388 29.218 29.700 -0.156 0.000 0.752 140 E HN 0.631 nan 8.360 nan 0.000 0.449 141 L N 0.636 121.811 121.223 -0.080 0.000 1.990 141 L HA -0.253 4.087 4.340 0.000 0.000 0.213 141 L C 2.617 179.401 176.870 -0.145 0.000 1.072 141 L CA 1.684 56.361 54.840 -0.272 0.000 0.755 141 L CB -0.606 41.013 42.059 -0.734 0.000 0.889 141 L HN 0.074 nan 8.230 nan 0.000 0.432 142 A N -0.689 122.194 122.820 0.105 0.000 1.865 142 A HA -0.276 4.044 4.320 0.000 0.000 0.217 142 A C 2.306 179.959 177.584 0.115 0.000 1.191 142 A CA 1.923 54.135 52.037 0.292 0.000 0.623 142 A CB -0.679 18.599 19.000 0.463 0.000 0.826 142 A HN 0.470 nan 8.150 nan 0.000 0.444 143 E N -0.369 119.868 120.200 0.062 0.000 2.070 143 E HA -0.226 4.124 4.350 0.000 0.000 0.197 143 E C 2.022 178.602 176.600 -0.033 0.000 1.004 143 E CA 1.533 57.936 56.400 0.005 0.000 0.805 143 E CB -0.211 29.476 29.700 -0.022 0.000 0.744 143 E HN 0.627 nan 8.360 nan 0.000 0.451 144 L N 0.578 121.767 121.223 -0.055 0.000 2.005 144 L HA -0.204 4.136 4.340 0.000 0.000 0.207 144 L C 2.676 179.477 176.870 -0.115 0.000 1.072 144 L CA 1.507 56.297 54.840 -0.084 0.000 0.744 144 L CB -0.426 41.579 42.059 -0.089 0.000 0.895 144 L HN 0.071 nan 8.230 nan 0.000 0.433 145 K N 0.720 121.036 120.400 -0.139 0.000 2.189 145 K HA -0.291 4.029 4.320 0.000 0.000 0.207 145 K C 1.793 178.246 176.600 -0.245 0.000 1.046 145 K CA 2.126 58.259 56.287 -0.257 0.000 0.928 145 K CB -0.299 31.998 32.500 -0.338 0.000 0.720 145 K HN 0.479 nan 8.250 nan 0.000 0.458 146 E N 0.172 120.293 120.200 -0.131 0.000 2.016 146 E HA -0.135 4.215 4.350 0.000 0.000 0.190 146 E C 2.089 178.641 176.600 -0.081 0.000 0.985 146 E CA 1.363 57.714 56.400 -0.082 0.000 0.802 146 E CB -0.251 29.438 29.700 -0.019 0.000 0.762 146 E HN 0.406 nan 8.360 nan 0.000 0.448 147 I N 1.380 121.905 120.570 -0.076 0.000 2.185 147 I HA -0.335 3.835 4.170 0.000 0.000 0.246 147 I C 2.555 178.614 176.117 -0.096 0.000 1.088 147 I CA 1.231 62.485 61.300 -0.076 0.000 1.347 147 I CB -0.346 37.609 38.000 -0.076 0.000 1.041 147 I HN 0.280 nan 8.210 nan 0.000 0.415 148 I N -0.322 120.177 120.570 -0.118 0.000 2.226 148 I HA -0.303 3.867 4.170 0.000 0.000 0.245 148 I C 2.781 178.827 176.117 -0.118 0.000 1.100 148 I CA 1.250 62.468 61.300 -0.136 0.000 1.374 148 I CB -0.439 37.469 38.000 -0.154 0.000 1.057 148 I HN 0.194 nan 8.210 nan 0.000 0.413 149 S N 0.500 116.130 115.700 -0.116 0.000 2.365 149 S HA -0.183 4.287 4.470 0.000 0.000 0.225 149 S C 2.110 176.678 174.600 -0.054 0.000 1.039 149 S CA 1.637 59.787 58.200 -0.083 0.000 1.033 149 S CB -0.266 62.888 63.200 -0.076 0.000 0.887 149 S HN 0.221 nan 8.310 nan 0.000 0.447 150 V N 2.744 122.626 119.914 -0.054 0.000 2.233 150 V HA -0.206 3.914 4.120 0.000 0.000 0.247 150 V C 2.479 178.546 176.094 -0.046 0.000 1.050 150 V CA 2.240 64.514 62.300 -0.042 0.000 1.010 150 V CB -0.790 31.007 31.823 -0.044 0.000 0.637 150 V HN 0.614 nan 8.190 nan 0.000 0.444 151 N N -0.692 117.966 118.700 -0.071 0.000 2.244 151 N HA -0.202 4.538 4.740 0.000 0.000 0.183 151 N C 1.993 177.463 175.510 -0.066 0.000 1.016 151 N CA 1.472 54.471 53.050 -0.085 0.000 0.866 151 N CB 0.025 38.425 38.487 -0.145 0.000 0.980 151 N HN 0.591 nan 8.380 nan 0.000 0.430 152 Q N 0.605 120.369 119.800 -0.061 0.000 2.014 152 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 152 Q C 1.498 177.522 176.000 0.039 0.000 0.993 152 Q CA 1.545 57.349 55.803 0.002 0.000 0.850 152 Q CB -0.085 28.645 28.738 -0.014 0.000 0.916 152 Q HN 0.465 nan 8.270 nan 0.000 0.417 153 N N -0.433 118.274 118.700 0.012 0.000 2.520 153 N HA -0.077 4.663 4.740 0.000 0.000 0.185 153 N C 1.286 176.805 175.510 0.016 0.000 1.068 153 N CA 0.633 53.692 53.050 0.015 0.000 0.911 153 N CB 0.072 38.561 38.487 0.004 0.000 0.961 153 N HN 0.218 nan 8.380 nan 0.000 0.446 154 A N 0.836 123.665 122.820 0.015 0.000 2.172 154 A HA -0.093 4.227 4.320 0.000 0.000 0.216 154 A C 1.808 179.413 177.584 0.035 0.000 1.154 154 A CA 0.834 52.879 52.037 0.014 0.000 0.701 154 A CB 0.049 19.051 19.000 0.002 0.000 0.789 154 A HN 0.184 nan 8.150 nan 0.000 0.465 155 Q N -0.134 119.702 119.800 0.059 0.000 2.403 155 Q HA 0.077 4.417 4.340 0.000 0.000 0.203 155 Q C 1.098 177.115 176.000 0.029 0.000 0.932 155 Q CA 0.524 56.366 55.803 0.065 0.000 0.945 155 Q CB -0.088 28.713 28.738 0.105 0.000 1.045 155 Q HN 0.684 nan 8.270 nan 0.000 0.511 156 K N 0.990 121.402 120.400 0.019 0.000 2.243 156 K HA -0.004 4.316 4.320 0.000 0.000 0.201 156 K C 0.564 177.162 176.600 -0.003 0.000 1.051 156 K CA 1.140 57.430 56.287 0.005 0.000 0.970 156 K CB 0.442 32.944 32.500 0.003 0.000 0.755 156 K HN 0.177 nan 8.250 nan 0.000 0.465 157 T N -0.215 114.338 114.554 -0.001 0.000 3.226 157 T HA 0.265 4.615 4.350 0.000 0.000 0.378 157 T C -2.754 171.946 174.700 -0.000 0.000 1.380 157 T CA -1.517 60.578 62.100 -0.008 0.000 1.396 157 T CB 1.508 70.368 68.868 -0.015 0.000 1.044 157 T HN -0.136 nan 8.240 nan 0.000 0.586 158 P HA 0.596 nan 4.420 nan 0.000 0.202 158 P C -0.874 176.438 177.300 0.020 0.000 1.871 158 P CA -0.717 62.392 63.100 0.015 0.000 1.068 158 P CB 0.506 32.216 31.700 0.018 0.000 1.818 159 V N 1.801 121.729 119.914 0.023 0.000 2.925 159 V HA 0.047 4.167 4.120 0.000 0.000 0.244 159 V C -0.940 175.178 176.094 0.040 0.000 1.801 159 V CA -0.491 61.832 62.300 0.038 0.000 0.828 159 V CB 1.637 33.471 31.823 0.017 0.000 1.220 159 V HN 0.272 nan 8.190 nan 0.000 0.506 160 L N 5.997 127.281 121.223 0.101 0.000 2.322 160 L HA 0.708 5.048 4.340 0.000 0.000 0.281 160 L C -0.922 176.071 176.870 0.205 0.000 1.014 160 L CA -0.657 54.245 54.840 0.104 0.000 0.815 160 L CB 1.681 43.772 42.059 0.054 0.000 1.247 160 L HN 0.621 nan 8.230 nan 0.000 0.421 161 I N 5.359 125.998 120.570 0.114 0.000 2.389 161 I HA 0.365 4.535 4.170 0.000 0.000 0.288 161 I C 0.018 176.204 176.117 0.115 0.000 0.999 161 I CA -0.556 60.806 61.300 0.104 0.000 1.129 161 I CB 1.735 39.741 38.000 0.010 0.000 1.288 161 I HN 0.531 nan 8.210 nan 0.000 0.444 162 R N 6.191 126.806 120.500 0.192 0.000 2.408 162 R HA 0.529 4.869 4.340 0.000 0.000 0.308 162 R C -0.515 175.822 176.300 0.062 0.000 1.210 162 R CA -0.337 55.866 56.100 0.170 0.000 1.115 162 R CB 0.592 31.092 30.300 0.334 0.000 1.127 162 R HN 0.748 nan 8.270 nan 0.000 0.523 163 A N 3.241 126.065 122.820 0.007 0.000 2.366 163 A HA 0.087 4.407 4.320 0.000 0.000 0.272 163 A C 0.474 178.072 177.584 0.023 0.000 1.135 163 A CA -0.502 51.513 52.037 -0.037 0.000 0.804 163 A CB 0.581 19.510 19.000 -0.119 0.000 1.064 163 A HN 0.868 nan 8.150 nan 0.000 0.499 164 N N 0.761 119.496 118.700 0.057 0.000 2.322 164 N HA 0.054 4.794 4.740 0.000 0.000 0.181 164 N C -1.018 174.543 175.510 0.085 0.000 1.088 164 N CA 0.360 53.452 53.050 0.069 0.000 0.885 164 N CB 0.504 39.034 38.487 0.072 0.000 1.013 164 N HN 0.614 nan 8.380 nan 0.000 0.472 165 D N -0.608 119.868 120.400 0.126 0.000 2.696 165 D HA 0.239 4.879 4.640 0.000 0.000 0.251 165 D C 0.011 176.409 176.300 0.163 0.000 1.188 165 D CA -0.490 53.592 54.000 0.136 0.000 0.876 165 D CB 1.475 42.374 40.800 0.166 0.000 1.334 165 D HN -0.054 nan 8.370 nan 0.000 0.540 166 N N 1.537 120.293 118.700 0.093 0.000 2.220 166 N HA -0.035 4.705 4.740 0.000 0.000 0.182 166 N C 0.529 176.060 175.510 0.036 0.000 1.023 166 N CA 0.510 53.609 53.050 0.081 0.000 0.856 166 N CB 0.180 38.690 38.487 0.038 0.000 0.997 166 N HN 0.475 nan 8.380 nan 0.000 0.429 167 N N -0.101 118.585 118.700 -0.023 0.000 1.324 167 N HA -0.275 4.465 4.740 0.000 0.000 0.111 167 N C 0.810 176.235 175.510 -0.141 0.000 0.839 167 N CA 1.159 54.124 53.050 -0.141 0.000 0.856 167 N CB -0.797 37.433 38.487 -0.428 0.000 0.936 167 N HN 0.272 nan 8.380 nan 0.000 0.657 168 Q N 1.383 121.037 119.800 -0.244 0.000 2.033 168 Q HA 0.080 4.420 4.340 0.000 0.000 0.196 168 Q C 0.800 176.735 176.000 -0.109 0.000 0.970 168 Q CA 1.031 56.750 55.803 -0.140 0.000 0.828 168 Q CB -0.079 28.584 28.738 -0.125 0.000 0.895 168 Q HN 0.591 nan 8.270 nan 0.000 0.440 169 L N 2.743 123.867 121.223 -0.164 0.000 2.276 169 L HA 0.224 4.564 4.340 0.000 0.000 0.286 169 L C -0.132 176.782 176.870 0.073 0.000 1.061 169 L CA -0.283 54.526 54.840 -0.053 0.000 0.807 169 L CB 1.368 43.380 42.059 -0.078 0.000 1.177 169 L HN 0.278 nan 8.230 nan 0.000 0.429 170 S N 4.731 120.506 115.700 0.125 0.000 2.664 170 S HA 0.564 5.034 4.470 0.000 0.000 0.304 170 S C -0.236 174.478 174.600 0.189 0.000 1.099 170 S CA -0.963 57.340 58.200 0.171 0.000 1.003 170 S CB 1.674 64.917 63.200 0.071 0.000 1.092 170 S HN 0.567 nan 8.310 nan 0.000 0.525 171 L N 1.369 122.627 121.223 0.058 0.000 2.476 171 L HA 0.285 4.625 4.340 0.000 0.000 0.255 171 L C 1.484 178.428 176.870 0.124 0.000 1.218 171 L CA 0.259 55.103 54.840 0.007 0.000 0.819 171 L CB 0.410 42.387 42.059 -0.137 0.000 1.119 171 L HN 1.184 nan 8.230 nan 0.000 0.485 172 K N -0.818 119.779 120.400 0.329 0.000 6.211 172 K HA -0.305 4.015 4.320 0.000 0.000 0.464 172 K C 1.573 178.253 176.600 0.133 0.000 0.365 172 K CA 1.562 57.985 56.287 0.226 0.000 1.948 172 K CB -0.975 31.558 32.500 0.056 0.000 0.668 172 K HN 0.683 nan 8.250 nan 0.000 0.711 173 Q N 0.852 120.695 119.800 0.072 0.000 2.084 173 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 173 Q C 1.919 177.912 176.000 -0.011 0.000 0.978 173 Q CA 2.140 57.953 55.803 0.018 0.000 0.844 173 Q CB 0.053 28.808 28.738 0.029 0.000 0.898 173 Q HN 0.455 nan 8.270 nan 0.000 0.426 174 V N 0.015 119.934 119.914 0.008 0.000 2.594 174 V HA -0.238 3.882 4.120 0.000 0.000 0.253 174 V C 1.580 177.528 176.094 -0.244 0.000 1.069 174 V CA 1.469 63.713 62.300 -0.093 0.000 1.082 174 V CB -0.723 31.048 31.823 -0.087 0.000 0.680 174 V HN 0.345 nan 8.190 nan 0.000 0.469 175 Y N 0.040 120.292 120.300 -0.080 0.000 2.546 175 Y HA 0.091 4.641 4.550 -0.000 0.000 0.287 175 Y C 1.251 176.843 175.900 -0.515 0.000 1.158 175 Y CA 0.303 58.309 58.100 -0.156 0.000 1.307 175 Y CB -0.094 38.319 38.460 -0.078 0.000 1.036 175 Y HN 0.332 nan 8.280 nan 0.000 0.532 176 N N 0.266 118.805 118.700 -0.268 0.000 2.920 176 N HA 0.099 4.839 4.740 0.000 0.000 0.310 176 N C 0.495 175.874 175.510 -0.219 0.000 1.384 176 N CA 0.110 52.950 53.050 -0.350 0.000 1.083 176 N CB 0.338 38.718 38.487 -0.177 0.000 1.389 176 N HN 0.491 nan 8.380 nan 0.000 0.521 177 Q N -0.828 118.845 119.800 -0.212 0.000 2.631 177 Q HA 0.200 4.540 4.340 0.000 0.000 0.220 177 Q C -0.302 175.733 176.000 0.057 0.000 0.819 177 Q CA -0.213 55.553 55.803 -0.062 0.000 0.914 177 Q CB 0.724 29.431 28.738 -0.050 0.000 1.248 177 Q HN 0.395 nan 8.270 nan 0.000 0.629 178 Y N 1.952 122.259 120.300 0.011 0.000 3.054 178 Y HA -0.337 4.213 4.550 0.000 0.000 0.210 178 Y C 0.928 176.834 175.900 0.009 0.000 1.212 178 Y CA -0.048 58.066 58.100 0.023 0.000 1.118 178 Y CB -1.266 37.216 38.460 0.037 0.000 1.292 178 Y HN 0.378 nan 8.280 nan 0.000 0.533 179 E N 0.482 120.766 120.200 0.139 0.000 2.005 179 E HA -0.125 4.225 4.350 0.000 0.000 0.198 179 E C 2.185 178.827 176.600 0.071 0.000 1.010 179 E CA 0.951 57.397 56.400 0.077 0.000 0.825 179 E CB -0.343 29.382 29.700 0.041 0.000 0.769 179 E HN 0.689 nan 8.360 nan 0.000 0.456 180 G N 0.426 109.263 108.800 0.062 0.000 2.194 180 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 180 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 180 G C 0.838 175.750 174.900 0.021 0.000 0.987 180 G CA 0.439 45.560 45.100 0.035 0.000 0.635 180 G HN 0.174 nan 8.290 nan 0.000 0.520 181 N N 0.780 119.493 118.700 0.022 0.000 2.278 181 N HA 0.370 5.110 4.740 0.000 0.000 0.181 181 N C 1.180 176.697 175.510 0.011 0.000 1.023 181 N CA 1.374 54.432 53.050 0.013 0.000 0.862 181 N CB 0.083 38.578 38.487 0.012 0.000 1.003 181 N HN 0.966 nan 8.380 nan 0.000 0.431 182 A N 1.387 124.214 122.820 0.013 0.000 2.437 182 A HA 0.646 4.966 4.320 0.000 0.000 0.292 182 A C -2.355 175.236 177.584 0.011 0.000 1.173 182 A CA -1.253 50.789 52.037 0.010 0.000 0.785 182 A CB 0.349 19.352 19.000 0.006 0.000 1.351 182 A HN -0.076 nan 8.150 nan 0.000 0.431 183 P HA 0.233 nan 4.420 nan 0.000 0.268 183 P C -0.214 177.088 177.300 0.003 0.000 1.208 183 P CA -0.086 63.022 63.100 0.014 0.000 0.777 183 P CB 0.210 31.919 31.700 0.015 0.000 0.875 184 V N 2.751 122.661 119.914 -0.007 0.000 2.872 184 V HA 0.028 4.148 4.120 0.000 0.000 0.307 184 V C 0.852 176.930 176.094 -0.026 0.000 1.072 184 V CA 0.515 62.778 62.300 -0.062 0.000 1.148 184 V CB -0.139 31.585 31.823 -0.166 0.000 0.954 184 V HN 0.326 nan 8.190 nan 0.000 0.490 185 I N 4.693 125.250 120.570 -0.022 0.000 2.476 185 I HA 0.255 4.425 4.170 0.000 0.000 0.281 185 I C -0.879 175.285 176.117 0.078 0.000 1.040 185 I CA -0.263 61.053 61.300 0.026 0.000 1.094 185 I CB 1.427 39.429 38.000 0.005 0.000 1.219 185 I HN 0.502 nan 8.210 nan 0.000 0.450 186 F N 7.157 127.080 119.950 -0.044 0.000 2.541 186 F HA 0.624 5.151 4.527 -0.000 0.000 0.351 186 F C 0.469 176.277 175.800 0.014 0.000 1.209 186 F CA -0.835 57.152 58.000 -0.021 0.000 1.277 186 F CB 0.140 39.137 39.000 -0.005 0.000 1.632 186 F HN 0.438 nan 8.300 nan 0.000 0.619 187 A N 3.269 125.968 122.820 -0.203 0.000 2.290 187 A HA 0.525 4.845 4.320 0.000 0.000 0.310 187 A C -0.194 177.253 177.584 -0.228 0.000 1.202 187 A CA -0.121 51.800 52.037 -0.193 0.000 0.837 187 A CB 0.452 19.396 19.000 -0.092 0.000 1.139 187 A HN 0.858 nan 8.150 nan 0.000 0.509 188 H N 0.504 119.378 119.070 -0.326 0.000 2.612 188 H HA 0.169 4.725 4.556 -0.000 0.000 0.193 188 H C 0.658 175.889 175.328 -0.162 0.000 0.875 188 H CA 1.349 57.233 56.048 -0.273 0.000 0.923 188 H CB 0.281 29.820 29.762 -0.373 0.000 1.170 188 H HN 0.891 nan 8.280 nan 0.000 0.459 189 E N -1.206 118.720 120.200 -0.457 0.000 3.611 189 E HA -0.198 4.152 4.350 0.000 0.000 0.147 189 E C 1.249 177.643 176.600 -0.344 0.000 0.864 189 E CA 0.953 57.102 56.400 -0.419 0.000 2.862 189 E CB -1.899 27.519 29.700 -0.471 0.000 1.402 189 E HN 0.326 nan 8.360 nan 0.000 0.677 190 A N 2.683 125.197 122.820 -0.509 0.000 2.245 190 A HA 0.056 4.376 4.320 0.000 0.000 0.217 190 A C 1.216 178.813 177.584 0.021 0.000 1.171 190 A CA 1.033 53.005 52.037 -0.107 0.000 0.688 190 A CB -0.806 18.270 19.000 0.127 0.000 0.781 190 A HN 0.203 nan 8.150 nan 0.000 0.479 191 L N 0.158 121.382 121.223 0.002 0.000 2.476 191 L HA 0.365 4.705 4.340 0.000 0.000 0.255 191 L C -0.526 176.358 176.870 0.023 0.000 1.218 191 L CA -0.314 54.557 54.840 0.052 0.000 0.819 191 L CB 0.178 42.253 42.059 0.027 0.000 1.119 191 L HN 0.453 nan 8.230 nan 0.000 0.485 192 D N -1.514 118.915 120.400 0.048 0.000 2.804 192 D HA 0.100 4.740 4.640 0.000 0.000 0.209 192 D C -0.445 175.878 176.300 0.039 0.000 1.314 192 D CA -0.707 53.311 54.000 0.031 0.000 0.894 192 D CB 0.931 41.746 40.800 0.024 0.000 1.615 192 D HN 0.473 nan 8.370 nan 0.000 0.571 193 S N 1.807 117.524 115.700 0.028 0.000 3.555 193 S HA 0.062 4.532 4.470 0.000 0.000 0.420 193 S C 0.408 175.021 174.600 0.022 0.000 0.955 193 S CA 0.746 58.960 58.200 0.024 0.000 1.808 193 S CB -0.235 62.972 63.200 0.012 0.000 1.057 193 S HN 0.661 nan 8.310 nan 0.000 0.617 194 D N 0.720 121.137 120.400 0.029 0.000 4.432 194 D HA -0.162 4.478 4.640 0.000 0.000 0.104 194 D C 0.986 177.309 176.300 0.039 0.000 0.397 194 D CA 0.857 54.871 54.000 0.023 0.000 0.577 194 D CB -0.981 39.833 40.800 0.023 0.000 1.641 194 D HN 0.671 nan 8.370 nan 0.000 0.021 195 S N -0.088 115.649 115.700 0.063 0.000 2.371 195 S HA 0.221 4.691 4.470 0.000 0.000 0.221 195 S C 1.259 175.902 174.600 0.072 0.000 1.036 195 S CA 0.182 58.434 58.200 0.087 0.000 0.965 195 S CB 0.468 63.752 63.200 0.140 0.000 0.845 195 S HN 0.292 nan 8.310 nan 0.000 0.475 196 I N 1.431 122.042 120.570 0.069 0.000 2.577 196 I HA 0.427 4.597 4.170 0.000 0.000 0.300 196 I C -0.147 175.951 176.117 -0.032 0.000 0.990 196 I CA -0.328 60.982 61.300 0.017 0.000 1.283 196 I CB 1.560 39.577 38.000 0.028 0.000 1.411 196 I HN 0.395 nan 8.210 nan 0.000 0.515 197 E N 4.519 124.670 120.200 -0.082 0.000 2.558 197 E HA 0.222 4.572 4.350 0.000 0.000 0.345 197 E C -1.831 174.551 176.600 -0.363 0.000 0.928 197 E CA -0.375 55.879 56.400 -0.244 0.000 0.774 197 E CB 1.571 31.092 29.700 -0.299 0.000 1.462 197 E HN 0.267 nan 8.360 nan 0.000 0.387 198 V N 5.008 124.746 119.914 -0.293 0.000 2.498 198 V HA 0.413 4.533 4.120 0.000 0.000 0.279 198 V C -0.197 175.725 176.094 -0.287 0.000 1.048 198 V CA 0.096 62.292 62.300 -0.173 0.000 0.967 198 V CB 0.065 31.851 31.823 -0.063 0.000 0.988 198 V HN 0.416 nan 8.190 nan 0.000 0.473 199 F N 2.633 122.579 119.950 -0.006 0.000 2.556 199 F HA 0.606 5.133 4.527 -0.000 0.000 0.327 199 F C 0.378 176.175 175.800 -0.006 0.000 1.059 199 F CA -1.107 56.890 58.000 -0.005 0.000 0.953 199 F CB 1.495 40.491 39.000 -0.007 0.000 1.227 199 F HN 0.240 nan 8.300 nan 0.000 0.478 200 K N 0.206 120.730 120.400 0.207 0.000 2.185 200 K HA 0.468 4.788 4.320 0.000 0.000 0.269 200 K C -0.165 176.489 176.600 0.090 0.000 0.987 200 K CA -0.327 56.026 56.287 0.110 0.000 0.865 200 K CB 1.630 34.173 32.500 0.073 0.000 1.090 200 K HN 0.675 nan 8.250 nan 0.000 0.450 201 T N 0.453 115.040 114.554 0.055 0.000 3.016 201 T HA -0.037 4.313 4.350 0.000 0.000 0.271 201 T C -0.631 174.081 174.700 0.020 0.000 0.968 201 T CA -0.319 61.796 62.100 0.025 0.000 0.891 201 T CB 0.060 68.932 68.868 0.007 0.000 1.149 201 T HN 0.775 nan 8.240 nan 0.000 0.524 202 D N 2.462 122.879 120.400 0.028 0.000 2.730 202 D HA 0.112 4.752 4.640 0.000 0.000 0.225 202 D C -0.161 176.155 176.300 0.026 0.000 1.107 202 D CA 0.158 54.175 54.000 0.029 0.000 0.837 202 D CB 0.554 41.373 40.800 0.032 0.000 1.171 202 D HN 0.271 nan 8.370 nan 0.000 0.498 203 A N 3.952 126.790 122.820 0.030 0.000 2.271 203 A HA 0.518 4.838 4.320 0.000 0.000 0.317 203 A C -2.126 175.480 177.584 0.037 0.000 1.245 203 A CA -1.486 50.564 52.037 0.021 0.000 0.857 203 A CB 0.640 19.644 19.000 0.008 0.000 1.175 203 A HN 0.601 nan 8.150 nan 0.000 0.512 204 P HA -0.178 nan 4.420 nan 0.000 0.261 204 P C -0.945 176.379 177.300 0.039 0.000 1.165 204 P CA 0.661 63.784 63.100 0.038 0.000 0.759 204 P CB 0.147 31.853 31.700 0.010 0.000 0.772 205 Y N 4.507 124.799 120.300 -0.013 0.000 2.627 205 Y HA 0.229 4.779 4.550 -0.000 0.000 0.347 205 Y C 1.093 176.983 175.900 -0.018 0.000 1.099 205 Y CA -0.133 57.958 58.100 -0.017 0.000 1.408 205 Y CB -0.004 38.447 38.460 -0.015 0.000 1.247 205 Y HN 0.191 nan 8.280 nan 0.000 0.506 206 V N 2.401 122.069 119.914 -0.409 0.000 3.319 206 V HA 0.098 4.218 4.120 0.000 0.000 0.317 206 V C 1.183 177.043 176.094 -0.390 0.000 1.411 206 V CA 0.278 62.405 62.300 -0.288 0.000 1.112 206 V CB -0.490 31.241 31.823 -0.154 0.000 1.031 206 V HN 0.539 nan 8.190 nan 0.000 0.448 207 V N 0.857 120.314 119.914 -0.762 0.000 2.255 207 V HA -0.170 3.950 4.120 0.000 0.000 0.247 207 V C 1.314 177.250 176.094 -0.263 0.000 1.051 207 V CA 2.244 64.220 62.300 -0.541 0.000 1.018 207 V CB -0.450 30.968 31.823 -0.674 0.000 0.641 207 V HN 0.639 nan 8.190 nan 0.000 0.445 208 D N -0.111 120.191 120.400 -0.163 0.000 2.619 208 D HA 0.247 4.887 4.640 0.000 0.000 0.224 208 D C 0.822 177.115 176.300 -0.012 0.000 1.133 208 D CA 0.303 54.309 54.000 0.011 0.000 1.017 208 D CB 0.765 41.663 40.800 0.164 0.000 1.077 208 D HN 0.441 nan 8.370 nan 0.000 0.503 209 K N -0.359 120.008 120.400 -0.056 0.000 3.074 209 K HA 0.067 4.386 4.320 0.000 0.000 0.199 209 K C 1.798 178.365 176.600 -0.055 0.000 2.101 209 K CA -0.236 56.024 56.287 -0.044 0.000 1.479 209 K CB -0.075 32.395 32.500 -0.050 0.000 2.392 209 K HN -0.015 nan 8.250 nan 0.000 0.591 210 L N 1.910 123.083 121.223 -0.084 0.000 2.079 210 L HA -0.198 4.142 4.340 0.000 0.000 0.210 210 L C 1.985 178.814 176.870 -0.068 0.000 1.081 210 L CA 1.691 56.483 54.840 -0.080 0.000 0.752 210 L CB -0.570 41.425 42.059 -0.106 0.000 0.896 210 L HN 0.319 nan 8.230 nan 0.000 0.433 211 N N 0.345 119.003 118.700 -0.071 0.000 2.036 211 N HA -0.232 4.508 4.740 0.000 0.000 0.195 211 N C 1.866 177.355 175.510 -0.034 0.000 1.037 211 N CA 1.780 54.794 53.050 -0.059 0.000 0.855 211 N CB -0.142 38.315 38.487 -0.049 0.000 1.033 211 N HN 0.297 nan 8.380 nan 0.000 0.423 212 A N 0.035 122.842 122.820 -0.023 0.000 1.927 212 A HA -0.234 4.086 4.320 0.000 0.000 0.220 212 A C 2.157 179.743 177.584 0.003 0.000 1.185 212 A CA 1.522 53.557 52.037 -0.005 0.000 0.639 212 A CB -0.725 18.273 19.000 -0.004 0.000 0.820 212 A HN 0.403 nan 8.150 nan 0.000 0.451 213 Q N -0.525 119.269 119.800 -0.009 0.000 2.123 213 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 213 Q C 2.065 178.072 176.000 0.012 0.000 0.966 213 Q CA 1.254 57.056 55.803 -0.002 0.000 0.845 213 Q CB -0.282 28.443 28.738 -0.021 0.000 0.907 213 Q HN 0.679 nan 8.270 nan 0.000 0.439 214 K N 0.500 120.895 120.400 -0.009 0.000 2.057 214 K HA -0.103 4.217 4.320 0.000 0.000 0.207 214 K C 1.559 178.194 176.600 0.058 0.000 1.049 214 K CA 0.933 57.215 56.287 -0.008 0.000 0.931 214 K CB 0.116 32.579 32.500 -0.061 0.000 0.714 214 K HN 0.184 nan 8.250 nan 0.000 0.440 215 N N 0.645 119.376 118.700 0.051 0.000 2.270 215 N HA -0.102 4.638 4.740 0.000 0.000 0.181 215 N C 1.605 177.212 175.510 0.163 0.000 1.016 215 N CA 0.954 54.069 53.050 0.110 0.000 0.870 215 N CB -0.161 38.361 38.487 0.059 0.000 0.979 215 N HN 0.170 nan 8.380 nan 0.000 0.431 216 A N 1.048 123.930 122.820 0.103 0.000 1.828 216 A HA -0.098 4.222 4.320 0.000 0.000 0.215 216 A C 2.386 180.049 177.584 0.132 0.000 1.203 216 A CA 1.608 53.700 52.037 0.093 0.000 0.614 216 A CB -1.052 17.983 19.000 0.059 0.000 0.844 216 A HN 0.062 nan 8.150 nan 0.000 0.445 217 V N -0.901 119.098 119.914 0.142 0.000 2.527 217 V HA -0.295 3.825 4.120 0.000 0.000 0.255 217 V C 2.158 178.410 176.094 0.264 0.000 1.081 217 V CA 1.924 64.353 62.300 0.216 0.000 1.092 217 V CB -1.042 30.866 31.823 0.142 0.000 0.673 217 V HN 0.780 nan 8.190 nan 0.000 0.470 218 W N 1.340 122.647 121.300 0.013 0.000 2.408 218 W HA -0.129 4.531 4.660 -0.000 0.000 0.311 218 W C 2.211 178.687 176.519 -0.071 0.000 1.190 218 W CA 1.454 58.782 57.345 -0.028 0.000 1.321 218 W CB -0.202 29.252 29.460 -0.012 0.000 1.143 218 W HN 0.368 nan 8.180 nan 0.000 0.501 219 N N 0.952 119.670 118.700 0.031 0.000 2.309 219 N HA -0.191 4.550 4.740 0.000 0.000 0.182 219 N C 1.517 176.916 175.510 -0.185 0.000 1.018 219 N CA 1.365 54.345 53.050 -0.116 0.000 0.876 219 N CB -0.772 37.723 38.487 0.013 0.000 0.972 219 N HN 0.453 nan 8.380 nan 0.000 0.434 220 E N 0.442 120.567 120.200 -0.124 0.000 2.110 220 E HA -0.162 4.188 4.350 0.000 0.000 0.193 220 E C 1.763 178.068 176.600 -0.491 0.000 0.988 220 E CA 0.836 57.151 56.400 -0.141 0.000 0.804 220 E CB 0.054 29.825 29.700 0.118 0.000 0.745 220 E HN 0.126 nan 8.360 nan 0.000 0.458 221 M N -0.010 119.123 119.600 -0.778 0.000 2.132 221 M HA -0.134 4.346 4.480 0.000 0.000 0.263 221 M C 1.868 177.777 176.300 -0.652 0.000 1.065 221 M CA 1.373 56.033 55.300 -1.066 0.000 1.122 221 M CB -0.029 31.961 32.600 -1.016 0.000 1.365 221 M HN 0.073 nan 8.290 nan 0.000 0.411 222 M N -0.779 118.445 119.600 -0.627 0.000 2.132 222 M HA -0.065 4.415 4.480 0.000 0.000 0.263 222 M C 1.894 178.030 176.300 -0.274 0.000 1.065 222 M CA 1.586 56.597 55.300 -0.481 0.000 1.122 222 M CB -2.075 30.242 32.600 -0.471 0.000 1.365 222 M HN 0.220 nan 8.290 nan 0.000 0.411 223 T N 0.161 114.593 114.554 -0.203 0.000 3.155 223 T HA -0.081 4.269 4.350 0.000 0.000 0.264 223 T C 1.247 175.940 174.700 -0.012 0.000 1.160 223 T CA 0.387 62.426 62.100 -0.102 0.000 1.075 223 T CB -0.544 68.285 68.868 -0.064 0.000 0.921 223 T HN 0.180 nan 8.240 nan 0.000 0.533 224 F N 3.006 122.823 119.950 -0.221 0.000 2.748 224 F HA 0.162 4.689 4.527 0.000 0.000 0.299 224 F C 0.807 176.602 175.800 -0.008 0.000 1.154 224 F CA -0.004 57.926 58.000 -0.116 0.000 1.446 224 F CB 0.099 38.976 39.000 -0.205 0.000 1.112 224 F HN 0.102 nan 8.300 nan 0.000 0.584 225 K N 0.347 120.705 120.400 -0.070 0.000 2.659 225 K HA 0.262 4.582 4.320 0.000 0.000 0.308 225 K C -0.760 175.674 176.600 -0.276 0.000 1.342 225 K CA -0.894 55.299 56.287 -0.156 0.000 1.052 225 K CB -0.429 31.910 32.500 -0.268 0.000 1.416 225 K HN 0.001 nan 8.250 nan 0.000 0.524 226 L N 1.848 122.892 121.223 -0.298 0.000 3.325 226 L HA -0.338 4.002 4.340 0.000 0.000 0.562 226 L C -0.473 176.185 176.870 -0.354 0.000 1.004 226 L CA 1.466 56.059 54.840 -0.411 0.000 1.212 226 L CB -0.221 41.355 42.059 -0.805 0.000 1.097 226 L HN 1.009 nan 8.230 nan 0.000 0.613 227 Q N 1.484 121.123 119.800 -0.268 0.000 1.562 227 Q HA 0.201 4.541 4.340 0.000 0.000 0.145 227 Q C 0.534 176.427 176.000 -0.177 0.000 0.425 227 Q CA 0.355 56.004 55.803 -0.257 0.000 0.737 227 Q CB -0.099 28.473 28.738 -0.276 0.000 0.767 227 Q HN 0.631 nan 8.270 nan 0.000 0.174 248 E N 1.292 121.492 120.200 -0.000 0.000 2.169 248 E HA -0.296 4.054 4.350 0.000 0.000 0.202 248 E C 2.117 178.721 176.600 0.005 0.000 1.016 248 E CA 2.750 59.154 56.400 0.006 0.000 0.817 248 E CB 0.022 29.727 29.700 0.008 0.000 0.736 248 E HN 0.603 nan 8.360 nan 0.000 0.462 249 Q N -0.021 119.779 119.800 0.000 0.000 2.165 249 Q HA -0.074 4.266 4.340 0.000 0.000 0.197 249 Q C 2.333 178.327 176.000 -0.010 0.000 0.952 249 Q CA 0.872 56.676 55.803 0.002 0.000 0.848 249 Q CB -0.314 28.429 28.738 0.008 0.000 0.931 249 Q HN 0.287 nan 8.270 nan 0.000 0.470 250 I N 1.783 122.335 120.570 -0.029 0.000 2.163 250 I HA -0.237 3.933 4.170 0.000 0.000 0.243 250 I C 2.023 178.094 176.117 -0.077 0.000 1.085 250 I CA 2.066 63.328 61.300 -0.063 0.000 1.347 250 I CB -1.558 36.392 38.000 -0.082 0.000 1.044 250 I HN 0.207 nan 8.210 nan 0.000 0.408 251 D N 1.914 122.280 120.400 -0.058 0.000 2.084 251 D HA -0.178 4.462 4.640 0.000 0.000 0.196 251 D C 2.231 178.550 176.300 0.032 0.000 0.985 251 D CA 2.239 56.215 54.000 -0.039 0.000 0.826 251 D CB -0.060 40.737 40.800 -0.004 0.000 0.978 251 D HN 0.455 nan 8.370 nan 0.000 0.456 252 S N -1.043 114.675 115.700 0.031 0.000 2.528 252 S HA -0.082 4.388 4.470 0.000 0.000 0.244 252 S C 1.943 176.570 174.600 0.045 0.000 0.982 252 S CA 1.051 59.279 58.200 0.045 0.000 0.953 252 S CB -0.245 62.971 63.200 0.025 0.000 0.754 252 S HN 0.140 nan 8.310 nan 0.000 0.529 253 S N 1.453 117.171 115.700 0.030 0.000 2.404 253 S HA 0.203 4.673 4.470 0.000 0.000 0.223 253 S C 2.152 176.831 174.600 0.132 0.000 1.040 253 S CA 0.635 58.845 58.200 0.016 0.000 0.957 253 S CB -0.886 62.300 63.200 -0.024 0.000 0.826 253 S HN 0.706 nan 8.310 nan 0.000 0.491 254 G N 1.554 110.436 108.800 0.137 0.000 2.402 254 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 254 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 254 G C 1.414 176.713 174.900 0.665 0.000 1.162 254 G CA 1.450 46.765 45.100 0.358 0.000 0.777 254 G HN 0.460 nan 8.290 nan 0.000 0.539 255 T N 1.002 115.825 114.554 0.448 0.000 2.699 255 T HA -0.150 4.200 4.350 0.000 0.000 0.268 255 T C 2.508 177.313 174.700 0.176 0.000 1.036 255 T CA 1.237 63.516 62.100 0.298 0.000 1.147 255 T CB -0.314 68.656 68.868 0.170 0.000 0.862 255 T HN 0.057 nan 8.240 nan 0.000 0.446 256 V N 0.537 120.518 119.914 0.113 0.000 2.380 256 V HA -0.189 3.931 4.120 0.000 0.000 0.251 256 V C 2.014 178.058 176.094 -0.084 0.000 1.063 256 V CA 1.774 64.043 62.300 -0.053 0.000 1.055 256 V CB -0.673 31.029 31.823 -0.202 0.000 0.657 256 V HN 0.453 nan 8.190 nan 0.000 0.455 257 F N -1.225 118.803 119.950 0.131 0.000 2.147 257 F HA 0.022 4.549 4.527 -0.000 0.000 0.291 257 F C 1.928 177.657 175.800 -0.119 0.000 1.093 257 F CA 1.127 59.216 58.000 0.147 0.000 1.263 257 F CB -0.528 38.778 39.000 0.510 0.000 1.036 257 F HN 0.066 nan 8.300 nan 0.000 0.481 258 L N 0.529 121.830 121.223 0.131 0.000 2.549 258 L HA -0.108 4.232 4.340 0.000 0.000 0.230 258 L C 1.935 178.659 176.870 -0.243 0.000 1.162 258 L CA 1.440 56.070 54.840 -0.349 0.000 0.834 258 L CB -0.794 41.107 42.059 -0.263 0.000 0.947 258 L HN 0.026 nan 8.230 nan 0.000 0.452 259 K N -0.825 119.513 120.400 -0.103 0.000 1.991 259 K HA -0.109 4.211 4.320 0.000 0.000 0.208 259 K C 2.236 178.783 176.600 -0.088 0.000 1.038 259 K CA 1.273 57.507 56.287 -0.087 0.000 0.943 259 K CB -0.165 32.305 32.500 -0.050 0.000 0.736 259 K HN 0.506 nan 8.250 nan 0.000 0.440 260 S N 0.827 116.494 115.700 -0.056 0.000 2.423 260 S HA -0.196 4.274 4.470 0.000 0.000 0.238 260 S C 1.898 176.504 174.600 0.009 0.000 1.028 260 S CA 1.196 59.402 58.200 0.010 0.000 1.000 260 S CB -0.372 62.870 63.200 0.069 0.000 0.797 260 S HN 0.284 nan 8.310 nan 0.000 0.487 261 R N 1.359 121.802 120.500 -0.095 0.000 2.193 261 R HA 0.003 4.343 4.340 0.000 0.000 0.213 261 R C 2.607 178.799 176.300 -0.180 0.000 1.055 261 R CA 1.238 57.259 56.100 -0.131 0.000 0.995 261 R CB -0.138 29.936 30.300 -0.377 0.000 0.893 261 R HN 0.888 nan 8.270 nan 0.000 0.459 262 E N 0.985 121.075 120.200 -0.184 0.000 2.046 262 E HA -0.194 4.156 4.350 0.000 0.000 0.190 262 E C 1.187 177.730 176.600 -0.096 0.000 0.982 262 E CA 1.108 57.407 56.400 -0.168 0.000 0.800 262 E CB -0.147 29.465 29.700 -0.145 0.000 0.756 262 E HN 0.357 nan 8.360 nan 0.000 0.449 263 E N 1.938 122.106 120.200 -0.053 0.000 2.013 263 E HA -0.260 4.090 4.350 0.000 0.000 0.202 263 E C 2.324 178.913 176.600 -0.018 0.000 1.018 263 E CA 1.523 57.913 56.400 -0.017 0.000 0.834 263 E CB -0.472 29.242 29.700 0.024 0.000 0.770 263 E HN 0.407 nan 8.360 nan 0.000 0.459 264 A N 1.487 124.309 122.820 0.004 0.000 1.859 264 A HA -0.315 4.005 4.320 0.000 0.000 0.218 264 A C 2.515 180.063 177.584 -0.060 0.000 1.209 264 A CA 1.832 53.860 52.037 -0.015 0.000 0.639 264 A CB -1.498 17.513 19.000 0.019 0.000 0.835 264 A HN 0.566 nan 8.150 nan 0.000 0.450 265 C N -0.526 118.756 119.300 -0.029 0.000 2.382 265 C HA -0.238 4.222 4.460 0.000 0.000 0.274 265 C C 2.571 177.496 174.990 -0.109 0.000 1.180 265 C CA 1.970 60.956 59.018 -0.053 0.000 1.799 265 C CB -1.573 26.106 27.740 -0.102 0.000 2.094 265 C HN 0.718 nan 8.230 nan 0.000 0.468 266 E N -0.170 119.975 120.200 -0.092 0.000 2.015 266 E HA -0.187 4.163 4.350 0.000 0.000 0.191 266 E C 2.281 178.823 176.600 -0.096 0.000 0.991 266 E CA 1.305 57.653 56.400 -0.086 0.000 0.802 266 E CB -0.142 29.520 29.700 -0.063 0.000 0.759 266 E HN 0.644 nan 8.360 nan 0.000 0.447 267 K N 0.508 120.857 120.400 -0.084 0.000 2.052 267 K HA -0.234 4.086 4.320 0.000 0.000 0.215 267 K C 2.198 178.719 176.600 -0.132 0.000 1.053 267 K CA 1.863 58.095 56.287 -0.092 0.000 0.934 267 K CB -0.451 32.009 32.500 -0.067 0.000 0.717 267 K HN 0.174 nan 8.250 nan 0.000 0.450 268 I N 1.475 121.942 120.570 -0.173 0.000 2.113 268 I HA -0.379 3.791 4.170 0.000 0.000 0.242 268 I C 1.980 177.991 176.117 -0.176 0.000 1.064 268 I CA 1.677 62.839 61.300 -0.229 0.000 1.320 268 I CB -0.551 37.181 38.000 -0.447 0.000 1.028 268 I HN 0.309 nan 8.210 nan 0.000 0.406 269 N N 0.361 118.967 118.700 -0.156 0.000 2.166 269 N HA -0.176 4.564 4.740 0.000 0.000 0.186 269 N C 0.671 176.100 175.510 -0.135 0.000 1.019 269 N CA 0.755 53.733 53.050 -0.119 0.000 0.856 269 N CB -0.106 38.323 38.487 -0.096 0.000 0.993 269 N HN 0.411 nan 8.380 nan 0.000 0.426 270 E N 0.769 120.883 120.200 -0.143 0.000 2.528 270 E HA 0.130 4.480 4.350 0.000 0.000 0.237 270 E C -0.137 176.307 176.600 -0.260 0.000 1.408 270 E CA 0.123 56.423 56.400 -0.168 0.000 1.571 270 E CB 0.059 29.688 29.700 -0.118 0.000 1.395 270 E HN 0.289 nan 8.360 nan 0.000 0.438 271 L N 0.369 121.383 121.223 -0.348 0.000 3.126 271 L HA 0.066 4.406 4.340 0.000 0.000 0.355 271 L C -1.392 175.192 176.870 -0.477 0.000 1.288 271 L CA -0.402 54.122 54.840 -0.527 0.000 0.852 271 L CB 0.149 42.054 42.059 -0.255 0.000 1.193 271 L HN 0.304 nan 8.230 nan 0.000 0.565 272 Y N -1.533 118.758 120.300 -0.015 0.000 2.740 272 Y HA -0.082 4.468 4.550 0.000 0.000 0.042 272 Y C 0.929 176.846 175.900 0.028 0.000 1.950 272 Y CA 0.590 58.691 58.100 0.002 0.000 1.238 272 Y CB -1.575 36.885 38.460 0.000 0.000 1.901 272 Y HN 0.368 nan 8.280 nan 0.000 0.287 273 G N 1.095 109.969 108.800 0.123 0.000 3.685 273 G HA2 0.036 3.996 3.960 0.000 0.000 0.215 273 G HA3 0.036 3.996 3.960 0.000 0.000 0.215 273 G C -0.324 174.574 174.900 -0.003 0.000 0.987 273 G CA -0.473 44.664 45.100 0.063 0.000 0.884 273 G HN 0.747 nan 8.290 nan 0.000 0.406 274 L N 2.189 123.397 121.223 -0.026 0.000 3.911 274 L HA -0.113 4.227 4.340 0.000 0.000 0.546 274 L C -0.242 176.604 176.870 -0.040 0.000 1.001 274 L CA 1.882 56.700 54.840 -0.036 0.000 1.002 274 L CB -1.269 40.782 42.059 -0.013 0.000 0.746 274 L HN 1.015 nan 8.230 nan 0.000 0.840 275 N N 1.909 120.575 118.700 -0.058 0.000 2.820 275 N HA 0.040 4.780 4.740 0.000 0.000 0.209 275 N C -0.818 174.669 175.510 -0.038 0.000 1.406 275 N CA -0.470 52.557 53.050 -0.038 0.000 0.916 275 N CB -0.323 38.141 38.487 -0.038 0.000 1.532 275 N HN 0.071 nan 8.380 nan 0.000 0.559 276 V N 1.423 121.303 119.914 -0.058 0.000 2.493 276 V HA 0.100 4.220 4.120 0.000 0.000 0.292 276 V C 0.249 176.280 176.094 -0.105 0.000 1.016 276 V CA 0.404 62.650 62.300 -0.090 0.000 1.097 276 V CB 0.062 31.831 31.823 -0.090 0.000 0.947 276 V HN 0.340 nan 8.190 nan 0.000 0.479 277 K N 3.781 124.070 120.400 -0.185 0.000 2.895 277 K HA 0.307 4.627 4.320 0.000 0.000 0.191 277 K C 0.324 176.604 176.600 -0.533 0.000 1.117 277 K CA -0.321 55.809 56.287 -0.262 0.000 0.988 277 K CB 1.472 33.906 32.500 -0.111 0.000 1.181 277 K HN 0.495 nan 8.250 nan 0.000 0.598 278 V N -0.950 118.729 119.914 -0.392 0.000 2.275 278 V HA 0.110 4.230 4.120 0.000 0.000 0.215 278 V C -0.011 175.844 176.094 -0.398 0.000 1.008 278 V CA 0.083 62.118 62.300 -0.441 0.000 1.036 278 V CB -0.697 30.941 31.823 -0.309 0.000 0.663 278 V HN 0.650 nan 8.190 nan 0.000 0.468 279 K N -0.773 119.476 120.400 -0.251 0.000 7.036 279 K HA -0.171 4.149 4.320 0.000 0.000 0.759 279 K C -0.614 175.962 176.600 -0.039 0.000 2.417 279 K CA 0.849 57.064 56.287 -0.119 0.000 1.750 279 K CB -1.219 31.231 32.500 -0.083 0.000 1.984 279 K HN 0.489 nan 8.250 nan 0.000 0.300 280 F N 2.939 122.934 119.950 0.074 0.000 2.773 280 F HA 0.198 4.725 4.527 0.000 0.000 0.304 280 F C 1.941 177.739 175.800 -0.003 0.000 1.129 280 F CA 0.733 58.746 58.000 0.022 0.000 1.378 280 F CB -0.081 38.924 39.000 0.008 0.000 1.095 280 F HN 0.701 nan 8.300 nan 0.000 0.565 281 R N -1.958 118.654 120.500 0.187 0.000 3.986 281 R HA -0.403 3.937 4.340 0.000 0.000 0.379 281 R C 1.351 177.748 176.300 0.161 0.000 0.669 281 R CA 1.930 58.119 56.100 0.148 0.000 1.661 281 R CB -1.741 28.646 30.300 0.146 0.000 2.089 281 R HN 0.351 nan 8.270 nan 0.000 0.432 282 Y N 2.474 122.812 120.300 0.063 0.000 2.228 282 Y HA -0.117 4.433 4.550 0.000 0.000 0.267 282 Y C 2.282 178.203 175.900 0.036 0.000 1.072 282 Y CA 2.299 60.416 58.100 0.027 0.000 1.068 282 Y CB -0.836 37.611 38.460 -0.022 0.000 1.015 282 Y HN 0.394 nan 8.280 nan 0.000 0.474 283 D N 1.474 121.732 120.400 -0.236 0.000 3.725 283 D HA -0.415 4.225 4.640 0.000 0.000 0.413 283 D C 1.992 178.094 176.300 -0.331 0.000 1.205 283 D CA 3.440 57.260 54.000 -0.299 0.000 1.211 283 D CB -1.477 39.318 40.800 -0.008 0.000 0.901 283 D HN 0.683 nan 8.370 nan 0.000 0.578 284 I N -1.112 119.363 120.570 -0.158 0.000 2.247 284 I HA -0.310 3.860 4.170 0.000 0.000 0.249 284 I C 1.417 177.448 176.117 -0.143 0.000 1.027 284 I CA 1.797 63.029 61.300 -0.112 0.000 1.316 284 I CB -1.008 36.958 38.000 -0.056 0.000 1.007 284 I HN 0.120 nan 8.210 nan 0.000 0.430 285 V N 0.000 119.783 119.914 -0.219 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.196 62.300 -0.174 0.000 1.235 285 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556