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 1yfl_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLNKKXX XXXXXXXXXN DATA SEQUENCE GTDEVYIFN 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 1.241 122.357 121.223 -0.177 0.000 2.397 2 L HA 0.773 5.113 4.340 0.000 0.000 0.271 2 L C 1.125 178.083 176.870 0.146 0.000 1.148 2 L CA 0.758 55.547 54.840 -0.085 0.000 0.825 2 L CB 0.969 42.865 42.059 -0.272 0.000 1.117 2 L HN 0.628 nan 8.230 nan 0.000 0.456 3 G N 2.044 110.919 108.800 0.125 0.000 2.543 3 G HA2 0.466 4.426 3.960 0.000 0.000 0.290 3 G HA3 0.466 4.426 3.960 0.000 0.000 0.290 3 G C 0.506 175.514 174.900 0.180 0.000 1.310 3 G CA 0.033 45.214 45.100 0.136 0.000 1.025 3 G HN 0.923 nan 8.290 nan 0.000 0.502 4 A N -0.933 121.968 122.820 0.136 0.000 2.072 4 A HA 0.446 4.766 4.320 0.000 0.000 0.216 4 A C 1.010 178.697 177.584 0.172 0.000 1.156 4 A CA 1.287 53.412 52.037 0.147 0.000 0.701 4 A CB -0.615 18.389 19.000 0.006 0.000 0.816 4 A HN 1.089 nan 8.150 nan 0.000 0.458 5 I N -6.166 114.500 120.570 0.159 0.000 3.066 5 I HA 0.689 4.859 4.170 0.000 0.000 0.307 5 I C -0.281 175.963 176.117 0.211 0.000 1.366 5 I CA -1.320 60.081 61.300 0.167 0.000 0.972 5 I CB 1.535 39.494 38.000 -0.068 0.000 1.307 5 I HN -0.012 nan 8.210 nan 0.000 0.470 6 A N 2.621 125.579 122.820 0.230 0.000 2.511 6 A HA 0.516 4.836 4.320 0.000 0.000 0.242 6 A C -1.255 176.489 177.584 0.266 0.000 1.069 6 A CA 0.575 52.727 52.037 0.191 0.000 0.763 6 A CB -0.103 18.968 19.000 0.119 0.000 1.001 6 A HN 0.761 nan 8.150 nan 0.000 0.498 7 Y N 0.429 120.775 120.300 0.076 0.000 2.442 7 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 7 Y C 0.378 176.327 175.900 0.081 0.000 1.100 7 Y CA -0.207 57.948 58.100 0.092 0.000 1.034 7 Y CB 1.737 40.261 38.460 0.107 0.000 1.285 7 Y HN 0.702 nan 8.280 nan 0.000 0.440 8 T N 4.029 118.452 114.554 -0.218 0.000 2.908 8 T HA 0.349 4.699 4.350 0.000 0.000 0.301 8 T C 0.891 175.644 174.700 0.087 0.000 1.019 8 T CA 2.077 64.104 62.100 -0.121 0.000 1.152 8 T CB -0.077 68.602 68.868 -0.314 0.000 0.966 8 T HN 1.263 nan 8.240 nan 0.000 0.540 9 G N 3.663 112.475 108.800 0.019 0.000 2.143 9 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 9 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 9 G C 0.175 175.138 174.900 0.105 0.000 0.991 9 G CA 0.245 45.348 45.100 0.004 0.000 0.689 9 G HN 1.056 nan 8.290 nan 0.000 0.522 10 N N -0.781 118.015 118.700 0.161 0.000 2.231 10 N HA 0.414 5.154 4.740 0.000 0.000 0.223 10 N C 0.743 176.320 175.510 0.112 0.000 1.329 10 N CA 0.288 53.434 53.050 0.161 0.000 0.889 10 N CB 0.433 39.015 38.487 0.159 0.000 1.125 10 N HN 0.021 nan 8.380 nan 0.000 0.447 11 K N -0.445 120.014 120.400 0.097 0.000 2.592 11 K HA 0.113 4.433 4.320 0.000 0.000 0.203 11 K C 0.697 177.319 176.600 0.036 0.000 1.070 11 K CA -0.094 56.239 56.287 0.076 0.000 1.062 11 K CB 0.232 32.786 32.500 0.089 0.000 0.814 11 K HN 0.603 nan 8.250 nan 0.000 0.502 12 Q N 0.496 120.320 119.800 0.039 0.000 2.047 12 Q HA -0.197 4.143 4.340 0.000 0.000 0.211 12 Q C 1.773 177.773 176.000 0.000 0.000 1.005 12 Q CA 2.547 58.362 55.803 0.020 0.000 0.866 12 Q CB -0.208 28.545 28.738 0.025 0.000 0.938 12 Q HN 0.311 nan 8.270 nan 0.000 0.414 13 S N -0.529 115.173 115.700 0.005 0.000 2.562 13 S HA -0.010 4.460 4.470 0.000 0.000 0.221 13 S C 1.508 176.100 174.600 -0.014 0.000 0.975 13 S CA 0.134 58.330 58.200 -0.006 0.000 0.918 13 S CB 0.217 63.419 63.200 0.002 0.000 0.772 13 S HN 0.209 nan 8.310 nan 0.000 0.531 14 L N 0.769 121.985 121.223 -0.012 0.000 2.590 14 L HA 0.506 4.846 4.340 0.000 0.000 0.227 14 L C 2.611 179.434 176.870 -0.080 0.000 1.099 14 L CA 0.861 55.684 54.840 -0.028 0.000 0.872 14 L CB -0.352 41.712 42.059 0.009 0.000 1.088 14 L HN 0.380 nan 8.230 nan 0.000 0.479 15 L N -0.785 120.392 121.223 -0.076 0.000 2.012 15 L HA -0.064 4.276 4.340 0.000 0.000 0.210 15 L C 0.361 177.129 176.870 -0.170 0.000 1.073 15 L CA 2.482 57.253 54.840 -0.114 0.000 0.748 15 L CB -2.914 39.105 42.059 -0.066 0.000 0.891 15 L HN 0.234 nan 8.230 nan 0.000 0.431 16 P HA -0.207 nan 4.420 nan 0.000 0.215 16 P C 1.667 178.849 177.300 -0.197 0.000 1.157 16 P CA 1.686 64.698 63.100 -0.145 0.000 0.874 16 P CB 0.067 31.711 31.700 -0.094 0.000 0.790 17 E N -0.069 120.033 120.200 -0.163 0.000 2.031 17 E HA -0.170 4.180 4.350 0.000 0.000 0.193 17 E C 1.936 178.389 176.600 -0.244 0.000 0.994 17 E CA 1.408 57.716 56.400 -0.154 0.000 0.800 17 E CB -1.328 28.330 29.700 -0.071 0.000 0.752 17 E HN 0.078 nan 8.360 nan 0.000 0.447 18 L N 0.237 121.265 121.223 -0.325 0.000 2.043 18 L HA -0.244 4.096 4.340 0.000 0.000 0.212 18 L C 2.548 178.810 176.870 -1.014 0.000 1.075 18 L CA 1.962 56.462 54.840 -0.566 0.000 0.752 18 L CB -0.561 41.172 42.059 -0.542 0.000 0.891 18 L HN 0.157 nan 8.230 nan 0.000 0.432 19 K N 0.171 119.917 120.400 -1.089 0.000 2.152 19 K HA -0.128 4.192 4.320 0.000 0.000 0.206 19 K C 1.721 177.876 176.600 -0.742 0.000 1.048 19 K CA 1.511 56.999 56.287 -1.330 0.000 0.933 19 K CB -0.271 31.913 32.500 -0.527 0.000 0.721 19 K HN 0.333 nan 8.250 nan 0.000 0.447 20 S N 0.870 116.208 115.700 -0.605 0.000 3.009 20 S HA -0.051 4.419 4.470 0.000 0.000 0.243 20 S C 0.183 174.258 174.600 -0.875 0.000 1.012 20 S CA 0.125 57.973 58.200 -0.586 0.000 1.113 20 S CB -0.321 62.543 63.200 -0.559 0.000 0.827 20 S HN 0.278 nan 8.310 nan 0.000 0.495 21 H N -0.603 118.304 119.070 -0.270 0.000 3.427 21 H HA 0.249 4.805 4.556 0.000 0.000 0.262 21 H C -1.176 174.213 175.328 0.102 0.000 1.148 21 H CA -0.612 55.357 56.048 -0.131 0.000 1.048 21 H CB -0.178 29.455 29.762 -0.215 0.000 2.325 21 H HN 0.388 nan 8.280 nan 0.000 0.768 22 F N 4.006 123.954 119.950 -0.004 0.000 2.405 22 F HA 0.414 4.941 4.527 0.000 0.000 0.355 22 F C -1.675 174.036 175.800 -0.148 0.000 1.121 22 F CA -3.365 54.567 58.000 -0.114 0.000 1.112 22 F CB 0.758 39.847 39.000 0.149 0.000 1.126 22 F HN -0.061 nan 8.300 nan 0.000 0.481 23 P HA 0.204 nan 4.420 nan 0.000 0.276 23 P C -0.306 177.008 177.300 0.022 0.000 1.244 23 P CA -0.659 62.408 63.100 -0.055 0.000 0.801 23 P CB 0.893 32.525 31.700 -0.114 0.000 1.006 24 K N 0.957 121.356 120.400 -0.001 0.000 2.187 24 K HA 0.285 4.605 4.320 0.000 0.000 0.247 24 K C -0.478 176.124 176.600 0.004 0.000 1.019 24 K CA 0.265 56.498 56.287 -0.089 0.000 0.893 24 K CB -0.279 32.164 32.500 -0.094 0.000 1.025 24 K HN 0.633 nan 8.250 nan 0.000 0.500 25 Y N -1.916 118.426 120.300 0.069 0.000 2.713 25 Y HA 0.419 4.969 4.550 0.000 0.000 0.335 25 Y C 0.171 176.113 175.900 0.070 0.000 1.222 25 Y CA -1.150 56.997 58.100 0.078 0.000 1.061 25 Y CB 0.412 38.949 38.460 0.128 0.000 1.314 25 Y HN 0.478 nan 8.280 nan 0.000 0.453 26 N N 0.430 119.334 118.700 0.339 0.000 2.220 26 N HA 0.107 4.847 4.740 0.000 0.000 0.182 26 N C -0.235 175.451 175.510 0.294 0.000 1.023 26 N CA 0.948 54.131 53.050 0.221 0.000 0.856 26 N CB 0.207 38.775 38.487 0.134 0.000 0.997 26 N HN 0.702 nan 8.380 nan 0.000 0.429 27 R N -0.973 119.695 120.500 0.281 0.000 2.808 27 R HA 0.291 4.631 4.340 0.000 0.000 0.272 27 R C -1.809 174.377 176.300 -0.190 0.000 0.995 27 R CA -0.600 55.576 56.100 0.127 0.000 0.917 27 R CB 1.085 31.406 30.300 0.036 0.000 1.217 27 R HN -0.081 nan 8.270 nan 0.000 0.471 28 F N 3.316 123.009 119.950 -0.428 0.000 2.427 28 F HA 0.444 4.971 4.527 0.000 0.000 0.348 28 F C -1.172 174.394 175.800 -0.389 0.000 1.125 28 F CA -0.651 56.946 58.000 -0.672 0.000 0.989 28 F CB 1.569 40.139 39.000 -0.715 0.000 1.165 28 F HN 0.094 nan 8.300 nan 0.000 0.442 29 V N 5.575 125.244 119.914 -0.409 0.000 2.334 29 V HA 0.194 4.314 4.120 0.000 0.000 0.281 29 V C -0.571 175.430 176.094 -0.155 0.000 1.016 29 V CA -0.663 61.515 62.300 -0.203 0.000 0.832 29 V CB 1.186 32.861 31.823 -0.248 0.000 0.999 29 V HN 0.555 nan 8.190 nan 0.000 0.439 30 D N 4.246 124.698 120.400 0.086 0.000 2.564 30 D HA 0.176 4.816 4.640 0.000 0.000 0.226 30 D C 1.043 177.318 176.300 -0.042 0.000 1.149 30 D CA -0.352 53.732 54.000 0.140 0.000 0.994 30 D CB 0.953 41.861 40.800 0.180 0.000 1.029 30 D HN 0.308 nan 8.370 nan 0.000 0.517 31 L N 1.744 122.854 121.223 -0.187 0.000 2.137 31 L HA -0.080 4.260 4.340 0.000 0.000 0.213 31 L C 0.217 176.697 176.870 -0.649 0.000 1.085 31 L CA 1.572 56.151 54.840 -0.435 0.000 0.760 31 L CB -0.425 41.280 42.059 -0.589 0.000 0.893 31 L HN 0.229 nan 8.230 nan 0.000 0.434 32 F N -1.872 118.009 119.950 -0.114 0.000 2.686 32 F HA 0.214 4.741 4.527 0.000 0.000 0.365 32 F C 1.250 176.993 175.800 -0.095 0.000 1.196 32 F CA -0.730 57.181 58.000 -0.147 0.000 1.198 32 F CB -0.168 38.682 39.000 -0.250 0.000 1.454 32 F HN -0.008 nan 8.300 nan 0.000 0.539 33 C N -0.839 118.497 119.300 0.059 0.000 2.495 33 C HA 0.461 4.921 4.460 0.000 0.000 0.275 33 C C 2.138 177.083 174.990 -0.076 0.000 1.392 33 C CA 0.256 59.296 59.018 0.037 0.000 1.766 33 C CB -1.028 26.739 27.740 0.046 0.000 1.933 33 C HN 1.004 nan 8.230 nan 0.000 0.519 34 G N 1.668 110.364 108.800 -0.174 0.000 2.702 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.342 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.342 34 G C 1.185 175.659 174.900 -0.710 0.000 1.258 34 G CA 1.095 45.816 45.100 -0.632 0.000 0.990 34 G HN 1.347 nan 8.290 nan 0.000 0.548 35 G N -0.450 107.782 108.800 -0.947 0.000 2.848 35 G HA2 0.382 4.343 3.960 0.000 0.000 0.208 35 G HA3 0.382 4.343 3.960 0.000 0.000 0.208 35 G C 1.026 175.854 174.900 -0.121 0.000 1.152 35 G CA 0.902 45.778 45.100 -0.373 0.000 0.789 35 G HN 1.636 nan 8.290 nan 0.000 0.531 36 L N 0.180 121.323 121.223 -0.133 0.000 4.429 36 L HA -0.288 4.052 4.340 0.000 0.000 0.422 36 L C 2.394 179.240 176.870 -0.040 0.000 1.149 36 L CA 0.389 55.169 54.840 -0.099 0.000 0.972 36 L CB -2.445 39.511 42.059 -0.172 0.000 2.059 36 L HN 0.466 nan 8.230 nan 0.000 0.870 37 S N -1.924 113.775 115.700 -0.002 0.000 2.442 37 S HA -0.061 4.409 4.470 0.000 0.000 0.236 37 S C 1.445 176.037 174.600 -0.014 0.000 1.007 37 S CA 1.177 59.394 58.200 0.028 0.000 0.965 37 S CB 0.068 63.298 63.200 0.050 0.000 0.773 37 S HN 0.345 nan 8.310 nan 0.000 0.504 38 V N 1.447 121.333 119.914 -0.045 0.000 2.326 38 V HA -0.029 4.091 4.120 0.000 0.000 0.238 38 V C 2.788 178.737 176.094 -0.241 0.000 1.038 38 V CA 1.557 63.784 62.300 -0.122 0.000 1.032 38 V CB -1.243 30.528 31.823 -0.087 0.000 0.675 38 V HN 0.497 nan 8.190 nan 0.000 0.467 39 S N 0.628 116.188 115.700 -0.233 0.000 2.381 39 S HA -0.244 4.226 4.470 0.000 0.000 0.230 39 S C 1.921 176.347 174.600 -0.290 0.000 1.052 39 S CA 1.861 59.870 58.200 -0.319 0.000 1.068 39 S CB -0.579 62.489 63.200 -0.220 0.000 0.918 39 S HN 0.414 nan 8.310 nan 0.000 0.448 40 L N 1.192 122.295 121.223 -0.201 0.000 2.353 40 L HA -0.059 4.281 4.340 0.000 0.000 0.220 40 L C 0.649 177.396 176.870 -0.206 0.000 1.133 40 L CA 0.830 55.540 54.840 -0.217 0.000 0.798 40 L CB -0.326 41.640 42.059 -0.155 0.000 0.922 40 L HN 0.325 nan 8.230 nan 0.000 0.445 41 N N -0.284 118.325 118.700 -0.151 0.000 2.467 41 N HA 0.170 4.910 4.740 0.000 0.000 0.278 41 N C -0.545 174.903 175.510 -0.103 0.000 1.306 41 N CA 0.172 53.171 53.050 -0.085 0.000 0.905 41 N CB 1.295 39.788 38.487 0.009 0.000 1.236 41 N HN 0.058 nan 8.380 nan 0.000 0.509 42 V N -2.463 117.343 119.914 -0.180 0.000 3.130 42 V HA 0.555 4.675 4.120 0.000 0.000 0.310 42 V C -0.476 175.578 176.094 -0.066 0.000 1.158 42 V CA -1.261 60.958 62.300 -0.135 0.000 1.029 42 V CB 1.988 33.541 31.823 -0.450 0.000 1.057 42 V HN -0.030 nan 8.190 nan 0.000 0.436 43 N N 1.755 120.510 118.700 0.091 0.000 2.497 43 N HA 0.315 5.055 4.740 0.000 0.000 0.271 43 N C 0.444 176.054 175.510 0.166 0.000 1.142 43 N CA 0.480 53.588 53.050 0.096 0.000 0.965 43 N CB 1.565 40.099 38.487 0.078 0.000 1.077 43 N HN 1.189 nan 8.380 nan 0.000 0.462 44 G N 1.853 110.690 108.800 0.061 0.000 2.699 44 G HA2 0.154 4.114 3.960 0.000 0.000 0.246 44 G HA3 0.154 4.114 3.960 0.000 0.000 0.246 44 G C -2.034 172.963 174.900 0.162 0.000 1.219 44 G CA -0.562 44.572 45.100 0.058 0.000 0.866 44 G HN 0.391 nan 8.290 nan 0.000 0.572 45 P HA 0.348 nan 4.420 nan 0.000 0.278 45 P C -0.808 176.508 177.300 0.026 0.000 1.238 45 P CA -0.326 62.800 63.100 0.042 0.000 0.794 45 P CB 1.658 33.377 31.700 0.032 0.000 0.955 46 V N 3.269 123.139 119.914 -0.074 0.000 2.540 46 V HA 0.258 4.378 4.120 0.000 0.000 0.302 46 V C 0.130 176.130 176.094 -0.157 0.000 1.035 46 V CA -0.734 61.497 62.300 -0.116 0.000 0.873 46 V CB 1.584 33.270 31.823 -0.229 0.000 0.992 46 V HN 0.410 nan 8.190 nan 0.000 0.428 47 L N 4.831 125.996 121.223 -0.097 0.000 2.360 47 L HA 0.745 5.085 4.340 0.000 0.000 0.265 47 L C 0.608 177.413 176.870 -0.109 0.000 1.066 47 L CA -0.225 54.546 54.840 -0.114 0.000 0.929 47 L CB 0.472 42.486 42.059 -0.076 0.000 1.306 47 L HN 0.775 nan 8.230 nan 0.000 0.434 48 A N 3.954 126.655 122.820 -0.199 0.000 2.395 48 A HA 0.449 4.769 4.320 0.000 0.000 0.286 48 A C -0.138 177.471 177.584 0.042 0.000 1.193 48 A CA -0.185 51.793 52.037 -0.098 0.000 0.852 48 A CB -0.444 18.430 19.000 -0.210 0.000 1.118 48 A HN 0.778 nan 8.150 nan 0.000 0.524 49 N N 2.102 120.815 118.700 0.022 0.000 2.296 49 N HA 0.454 5.194 4.740 0.000 0.000 0.294 49 N C -1.907 173.596 175.510 -0.012 0.000 1.033 49 N CA -0.422 52.636 53.050 0.013 0.000 0.839 49 N CB 1.738 40.190 38.487 -0.058 0.000 1.395 49 N HN 0.529 nan 8.380 nan 0.000 0.479 50 D N 3.881 124.292 120.400 0.018 0.000 2.990 50 D HA 0.188 4.828 4.640 0.000 0.000 0.227 50 D C 0.778 177.055 176.300 -0.040 0.000 1.249 50 D CA -0.478 53.515 54.000 -0.012 0.000 0.891 50 D CB 1.857 42.673 40.800 0.025 0.000 1.647 50 D HN 0.611 nan 8.370 nan 0.000 0.530 51 I N 1.852 122.361 120.570 -0.102 0.000 2.264 51 I HA -0.197 3.973 4.170 0.000 0.000 0.248 51 I C 0.945 176.965 176.117 -0.161 0.000 1.111 51 I CA 1.104 62.298 61.300 -0.175 0.000 1.382 51 I CB 0.168 37.953 38.000 -0.359 0.000 1.060 51 I HN 0.350 nan 8.210 nan 0.000 0.418 52 Q N 1.744 121.476 119.800 -0.113 0.000 2.442 52 Q HA -0.166 4.174 4.340 0.000 0.000 0.244 52 Q C 0.877 176.882 176.000 0.009 0.000 1.302 52 Q CA 0.389 56.196 55.803 0.006 0.000 0.889 52 Q CB 0.528 29.337 28.738 0.119 0.000 1.578 52 Q HN 0.520 nan 8.270 nan 0.000 0.526 53 E N 2.973 123.180 120.200 0.011 0.000 2.118 53 E HA -0.172 4.178 4.350 0.000 0.000 0.195 53 E C -0.932 175.671 176.600 0.006 0.000 0.992 53 E CA 1.000 57.407 56.400 0.011 0.000 0.804 53 E CB -0.061 29.654 29.700 0.024 0.000 0.741 53 E HN 0.414 nan 8.360 nan 0.000 0.458 54 P HA -0.119 nan 4.420 nan 0.000 0.218 54 P C 0.892 178.158 177.300 -0.056 0.000 1.149 54 P CA 1.182 64.315 63.100 0.056 0.000 0.817 54 P CB 0.039 31.833 31.700 0.157 0.000 0.785 55 I N -1.533 118.967 120.570 -0.117 0.000 2.333 55 I HA -0.145 4.025 4.170 0.000 0.000 0.246 55 I C 2.029 177.763 176.117 -0.639 0.000 1.106 55 I CA 0.942 62.029 61.300 -0.356 0.000 1.411 55 I CB -0.601 37.234 38.000 -0.274 0.000 1.082 55 I HN -0.129 nan 8.210 nan 0.000 0.420 56 I N 0.888 121.257 120.570 -0.336 0.000 2.226 56 I HA -0.223 3.947 4.170 0.000 0.000 0.245 56 I C 2.498 178.463 176.117 -0.253 0.000 1.100 56 I CA 1.520 62.685 61.300 -0.226 0.000 1.374 56 I CB -1.177 36.822 38.000 -0.002 0.000 1.057 56 I HN 0.282 nan 8.210 nan 0.000 0.413 57 E N 0.136 120.236 120.200 -0.166 0.000 2.265 57 E HA -0.197 4.153 4.350 0.000 0.000 0.196 57 E C 2.086 178.592 176.600 -0.158 0.000 0.996 57 E CA 0.734 57.070 56.400 -0.107 0.000 0.832 57 E CB -0.271 29.408 29.700 -0.034 0.000 0.756 57 E HN 0.517 nan 8.360 nan 0.000 0.491 58 M N -0.669 118.758 119.600 -0.287 0.000 2.236 58 M HA -0.148 4.332 4.480 0.000 0.000 0.266 58 M C 1.553 177.636 176.300 -0.362 0.000 1.070 58 M CA 1.151 56.265 55.300 -0.310 0.000 1.137 58 M CB -0.020 32.347 32.600 -0.388 0.000 1.378 58 M HN -0.030 nan 8.290 nan 0.000 0.426 59 Y N 1.106 121.156 120.300 -0.416 0.000 2.114 59 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 59 Y C 2.321 178.020 175.900 -0.336 0.000 1.143 59 Y CA 1.409 59.159 58.100 -0.583 0.000 1.135 59 Y CB -1.043 36.815 38.460 -1.005 0.000 0.980 59 Y HN 0.198 nan 8.280 nan 0.000 0.499 60 K N -0.293 120.011 120.400 -0.159 0.000 2.160 60 K HA -0.254 4.066 4.320 0.000 0.000 0.206 60 K C 2.247 178.863 176.600 0.026 0.000 1.047 60 K CA 1.550 57.832 56.287 -0.008 0.000 0.930 60 K CB -0.115 32.391 32.500 0.010 0.000 0.720 60 K HN 0.061 nan 8.250 nan 0.000 0.450 61 R N 1.459 121.944 120.500 -0.025 0.000 2.055 61 R HA 0.013 4.353 4.340 0.000 0.000 0.226 61 R C 2.023 178.337 176.300 0.023 0.000 1.135 61 R CA 1.155 57.256 56.100 0.002 0.000 0.959 61 R CB -0.804 29.486 30.300 -0.018 0.000 0.854 61 R HN 0.084 nan 8.270 nan 0.000 0.431 62 L N 0.520 121.715 121.223 -0.047 0.000 2.064 62 L HA -0.260 4.080 4.340 0.000 0.000 0.216 62 L C 2.316 179.285 176.870 0.164 0.000 1.077 62 L CA 1.655 56.482 54.840 -0.022 0.000 0.766 62 L CB -0.557 41.296 42.059 -0.344 0.000 0.890 62 L HN 0.274 nan 8.230 nan 0.000 0.435 63 I N -0.026 120.687 120.570 0.238 0.000 2.502 63 I HA -0.309 3.861 4.170 0.000 0.000 0.258 63 I C 0.710 176.902 176.117 0.124 0.000 1.172 63 I CA 1.599 63.023 61.300 0.207 0.000 1.430 63 I CB -0.428 37.678 38.000 0.177 0.000 1.086 63 I HN 0.485 nan 8.210 nan 0.000 0.440 64 N N -0.710 118.061 118.700 0.119 0.000 2.291 64 N HA 0.153 4.893 4.740 0.000 0.000 0.244 64 N C -0.186 175.399 175.510 0.124 0.000 1.216 64 N CA -0.253 52.859 53.050 0.104 0.000 0.879 64 N CB 1.163 39.698 38.487 0.079 0.000 1.167 64 N HN 0.115 nan 8.380 nan 0.000 0.515 65 V N -1.641 118.380 119.914 0.177 0.000 3.166 65 V HA 0.823 4.943 4.120 0.000 0.000 0.317 65 V C -0.196 176.097 176.094 0.331 0.000 1.136 65 V CA -0.711 61.710 62.300 0.201 0.000 1.035 65 V CB 1.802 33.732 31.823 0.178 0.000 1.110 65 V HN 0.097 nan 8.190 nan 0.000 0.450 66 S N 0.763 116.636 115.700 0.289 0.000 2.599 66 S HA 0.358 4.828 4.470 0.000 0.000 0.294 66 S C 0.156 174.841 174.600 0.143 0.000 1.094 66 S CA -0.472 57.941 58.200 0.356 0.000 0.931 66 S CB 1.588 64.917 63.200 0.215 0.000 1.093 66 S HN 1.258 nan 8.310 nan 0.000 0.488 67 W N 1.899 123.057 121.300 -0.238 0.000 2.747 67 W HA -0.065 4.595 4.660 0.000 0.000 0.244 67 W C -0.286 176.099 176.519 -0.223 0.000 1.270 67 W CA 0.988 57.975 57.345 -0.597 0.000 1.333 67 W CB -0.149 28.982 29.460 -0.549 0.000 1.139 67 W HN 0.790 nan 8.180 nan 0.000 0.662 68 D N -0.043 120.295 120.400 -0.103 0.000 2.277 68 D HA -0.129 4.511 4.640 0.000 0.000 0.209 68 D C 1.273 177.460 176.300 -0.189 0.000 0.970 68 D CA 0.724 54.638 54.000 -0.144 0.000 0.874 68 D CB -0.131 40.666 40.800 -0.005 0.000 0.982 68 D HN 0.151 nan 8.370 nan 0.000 0.504 69 D N 0.945 121.270 120.400 -0.125 0.000 2.218 69 D HA -0.092 4.548 4.640 0.000 0.000 0.204 69 D C 2.256 178.461 176.300 -0.159 0.000 0.976 69 D CA 0.390 54.338 54.000 -0.086 0.000 0.853 69 D CB 0.074 40.869 40.800 -0.008 0.000 0.939 69 D HN 0.102 nan 8.370 nan 0.000 0.481 70 V N 0.809 120.522 119.914 -0.335 0.000 2.453 70 V HA -0.158 3.962 4.120 0.000 0.000 0.247 70 V C 2.555 178.359 176.094 -0.482 0.000 1.048 70 V CA 0.953 62.993 62.300 -0.433 0.000 1.049 70 V CB -0.324 31.009 31.823 -0.817 0.000 0.672 70 V HN 0.142 nan 8.190 nan 0.000 0.457 71 L N 0.330 121.205 121.223 -0.580 0.000 2.109 71 L HA -0.099 4.241 4.340 0.000 0.000 0.207 71 L C 2.955 179.712 176.870 -0.189 0.000 1.086 71 L CA 1.838 56.443 54.840 -0.393 0.000 0.760 71 L CB -0.867 40.972 42.059 -0.368 0.000 0.910 71 L HN 0.387 nan 8.230 nan 0.000 0.437 72 K N -0.083 120.229 120.400 -0.148 0.000 2.063 72 K HA -0.127 4.193 4.320 0.000 0.000 0.208 72 K C 1.952 178.540 176.600 -0.021 0.000 1.048 72 K CA 2.064 58.312 56.287 -0.066 0.000 0.928 72 K CB -1.430 31.042 32.500 -0.046 0.000 0.713 72 K HN 0.166 nan 8.250 nan 0.000 0.442 73 V N 1.035 120.939 119.914 -0.016 0.000 2.548 73 V HA -0.127 3.993 4.120 0.000 0.000 0.249 73 V C 2.399 178.556 176.094 0.105 0.000 1.055 73 V CA 1.471 63.818 62.300 0.078 0.000 1.065 73 V CB -0.338 31.511 31.823 0.044 0.000 0.681 73 V HN 0.526 nan 8.190 nan 0.000 0.462 74 I N 0.434 121.002 120.570 -0.004 0.000 2.286 74 I HA -0.185 3.985 4.170 0.000 0.000 0.245 74 I C 2.899 179.041 176.117 0.041 0.000 1.104 74 I CA 1.643 62.950 61.300 0.012 0.000 1.397 74 I CB -0.714 37.257 38.000 -0.049 0.000 1.072 74 I HN 0.351 nan 8.210 nan 0.000 0.417 75 K N 0.914 121.317 120.400 0.004 0.000 1.978 75 K HA -0.273 4.047 4.320 0.000 0.000 0.214 75 K C 2.005 178.614 176.600 0.015 0.000 1.049 75 K CA 1.982 58.270 56.287 0.002 0.000 0.939 75 K CB -1.468 31.020 32.500 -0.020 0.000 0.721 75 K HN 0.497 nan 8.250 nan 0.000 0.441 76 Q N -1.474 118.335 119.800 0.016 0.000 2.224 76 Q HA -0.243 4.097 4.340 0.000 0.000 0.213 76 Q C 1.386 177.309 176.000 -0.128 0.000 0.998 76 Q CA 2.466 58.240 55.803 -0.048 0.000 0.895 76 Q CB -0.285 28.435 28.738 -0.030 0.000 0.926 76 Q HN 0.799 nan 8.270 nan 0.000 0.417 77 Y N -0.544 119.726 120.300 -0.050 0.000 2.458 77 Y HA 0.226 4.776 4.550 0.000 0.000 0.256 77 Y C 0.650 176.514 175.900 -0.060 0.000 1.159 77 Y CA 0.562 58.627 58.100 -0.058 0.000 1.261 77 Y CB 0.494 38.911 38.460 -0.072 0.000 1.119 77 Y HN 0.104 nan 8.280 nan 0.000 0.524 78 K N 0.957 121.397 120.400 0.067 0.000 4.418 78 K HA -0.195 4.125 4.320 0.000 0.000 0.285 78 K C -0.735 175.883 176.600 0.031 0.000 0.874 78 K CA 1.138 57.443 56.287 0.029 0.000 0.844 78 K CB -2.719 29.784 32.500 0.004 0.000 1.691 78 K HN 0.518 nan 8.250 nan 0.000 0.433 79 L N 0.574 121.809 121.223 0.020 0.000 2.334 79 L HA 0.832 5.172 4.340 0.000 0.000 0.275 79 L C 0.967 177.863 176.870 0.043 0.000 1.036 79 L CA -0.095 54.730 54.840 -0.026 0.000 0.807 79 L CB 2.247 44.185 42.059 -0.203 0.000 1.231 79 L HN 1.006 nan 8.230 nan 0.000 0.438 80 S N 0.165 115.924 115.700 0.100 0.000 2.694 80 S HA 0.277 4.747 4.470 0.000 0.000 0.273 80 S C 0.007 174.755 174.600 0.246 0.000 1.180 80 S CA -0.969 57.321 58.200 0.150 0.000 0.864 80 S CB 1.264 64.521 63.200 0.096 0.000 1.198 80 S HN 0.532 nan 8.310 nan 0.000 0.499 81 K N 0.605 121.106 120.400 0.168 0.000 2.520 81 K HA -0.018 4.302 4.320 0.000 0.000 0.197 81 K C 1.385 178.155 176.600 0.282 0.000 1.043 81 K CA 1.639 58.013 56.287 0.145 0.000 0.944 81 K CB -0.428 32.109 32.500 0.062 0.000 0.770 81 K HN 0.780 nan 8.250 nan 0.000 0.480 82 T N -3.796 110.926 114.554 0.280 0.000 2.958 82 T HA -0.024 4.326 4.350 0.000 0.000 0.256 82 T C 1.043 175.762 174.700 0.031 0.000 0.983 82 T CA -0.131 62.099 62.100 0.218 0.000 0.924 82 T CB 0.128 69.057 68.868 0.101 0.000 1.136 82 T HN 0.031 nan 8.240 nan 0.000 0.506 83 S N 1.886 117.607 115.700 0.035 0.000 3.797 83 S HA 0.112 4.582 4.470 0.000 0.000 0.187 83 S C 1.312 175.626 174.600 -0.476 0.000 1.165 83 S CA -0.122 58.004 58.200 -0.122 0.000 1.013 83 S CB -0.306 62.880 63.200 -0.023 0.000 1.456 83 S HN 0.625 nan 8.310 nan 0.000 0.442 84 K N 1.467 121.378 120.400 -0.815 0.000 2.026 84 K HA -0.157 4.163 4.320 0.000 0.000 0.208 84 K C 1.764 178.160 176.600 -0.339 0.000 1.048 84 K CA 1.479 57.097 56.287 -1.114 0.000 0.929 84 K CB -0.084 31.968 32.500 -0.748 0.000 0.713 84 K HN 0.377 nan 8.250 nan 0.000 0.439 85 E N 1.088 121.174 120.200 -0.190 0.000 2.031 85 E HA -0.185 4.165 4.350 0.000 0.000 0.193 85 E C 1.987 178.564 176.600 -0.039 0.000 0.994 85 E CA 1.523 57.880 56.400 -0.073 0.000 0.800 85 E CB -0.234 29.434 29.700 -0.053 0.000 0.752 85 E HN 0.395 nan 8.360 nan 0.000 0.447 86 E N 0.539 120.714 120.200 -0.041 0.000 2.097 86 E HA -0.180 4.170 4.350 0.000 0.000 0.196 86 E C 1.797 178.402 176.600 0.008 0.000 1.000 86 E CA 0.948 57.359 56.400 0.020 0.000 0.804 86 E CB -0.507 29.207 29.700 0.023 0.000 0.740 86 E HN 0.228 nan 8.360 nan 0.000 0.454 87 F N 1.059 120.902 119.950 -0.178 0.000 2.046 87 F HA -0.210 4.317 4.527 0.000 0.000 0.297 87 F C 1.855 177.632 175.800 -0.039 0.000 1.123 87 F CA 1.506 59.432 58.000 -0.123 0.000 1.199 87 F CB -0.457 38.452 39.000 -0.151 0.000 0.972 87 F HN -0.036 nan 8.300 nan 0.000 0.474 88 L N 0.320 121.480 121.223 -0.106 0.000 2.081 88 L HA -0.278 4.062 4.340 0.000 0.000 0.212 88 L C 2.686 179.467 176.870 -0.149 0.000 1.080 88 L CA 1.861 56.615 54.840 -0.143 0.000 0.754 88 L CB -0.681 41.397 42.059 0.032 0.000 0.893 88 L HN 0.238 nan 8.230 nan 0.000 0.433 89 K N 0.080 120.434 120.400 -0.076 0.000 2.025 89 K HA -0.222 4.098 4.320 0.000 0.000 0.207 89 K C 2.171 178.763 176.600 -0.012 0.000 1.049 89 K CA 1.277 57.566 56.287 0.004 0.000 0.933 89 K CB -0.134 32.423 32.500 0.095 0.000 0.714 89 K HN 0.071 nan 8.250 nan 0.000 0.438 90 L N 2.117 123.259 121.223 -0.136 0.000 1.990 90 L HA -0.231 4.109 4.340 0.000 0.000 0.213 90 L C 2.450 179.157 176.870 -0.271 0.000 1.072 90 L CA 1.781 56.382 54.840 -0.397 0.000 0.755 90 L CB -0.702 40.939 42.059 -0.697 0.000 0.889 90 L HN 0.182 nan 8.230 nan 0.000 0.432 91 R N -0.499 119.785 120.500 -0.360 0.000 2.122 91 R HA -0.279 4.061 4.340 0.000 0.000 0.236 91 R C 2.376 178.663 176.300 -0.023 0.000 1.129 91 R CA 2.303 58.266 56.100 -0.228 0.000 0.925 91 R CB -0.509 29.618 30.300 -0.289 0.000 0.850 91 R HN 0.612 nan 8.270 nan 0.000 0.431 92 E N -0.100 120.079 120.200 -0.034 0.000 2.070 92 E HA -0.245 4.105 4.350 0.000 0.000 0.197 92 E C 1.587 178.193 176.600 0.011 0.000 1.004 92 E CA 1.959 58.362 56.400 0.006 0.000 0.805 92 E CB -0.066 29.636 29.700 0.003 0.000 0.744 92 E HN 0.370 nan 8.360 nan 0.000 0.451 93 D N -0.463 119.953 120.400 0.028 0.000 2.106 93 D HA -0.210 4.430 4.640 0.000 0.000 0.191 93 D C 1.777 178.089 176.300 0.021 0.000 0.997 93 D CA 1.272 55.302 54.000 0.049 0.000 0.834 93 D CB -0.544 40.336 40.800 0.133 0.000 0.956 93 D HN 0.324 nan 8.370 nan 0.000 0.448 94 Y N 2.266 122.522 120.300 -0.072 0.000 2.165 94 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 94 Y C 1.838 177.720 175.900 -0.029 0.000 1.155 94 Y CA 1.514 59.568 58.100 -0.077 0.000 1.164 94 Y CB -0.392 37.973 38.460 -0.158 0.000 0.978 94 Y HN -0.063 nan 8.280 nan 0.000 0.513 95 N N 0.553 119.140 118.700 -0.189 0.000 2.289 95 N HA -0.159 4.581 4.740 0.000 0.000 0.184 95 N C 1.553 176.939 175.510 -0.206 0.000 1.016 95 N CA 1.588 54.514 53.050 -0.207 0.000 0.872 95 N CB -0.134 38.345 38.487 -0.013 0.000 0.973 95 N HN 0.548 nan 8.380 nan 0.000 0.433 96 K N 0.204 120.517 120.400 -0.146 0.000 2.029 96 K HA -0.021 4.299 4.320 0.000 0.000 0.205 96 K C 2.347 178.870 176.600 -0.128 0.000 1.042 96 K CA 1.560 57.786 56.287 -0.102 0.000 0.949 96 K CB -0.528 31.941 32.500 -0.052 0.000 0.740 96 K HN 0.255 nan 8.250 nan 0.000 0.442 97 T N -1.101 113.374 114.554 -0.131 0.000 2.857 97 T HA -0.068 4.282 4.350 0.000 0.000 0.266 97 T C 0.831 175.430 174.700 -0.169 0.000 1.048 97 T CA 0.531 62.567 62.100 -0.108 0.000 1.139 97 T CB 0.022 68.863 68.868 -0.045 0.000 0.874 97 T HN 0.085 nan 8.240 nan 0.000 0.455 98 R N 0.949 121.220 120.500 -0.381 0.000 3.936 98 R HA -0.115 4.226 4.340 0.000 0.000 0.366 98 R C -0.507 175.752 176.300 -0.067 0.000 1.158 98 R CA 0.778 56.598 56.100 -0.467 0.000 0.969 98 R CB -2.981 27.175 30.300 -0.241 0.000 1.504 98 R HN 0.767 nan 8.270 nan 0.000 0.538 99 D N 1.050 121.476 120.400 0.044 0.000 2.382 99 D HA 0.144 4.784 4.640 0.000 0.000 0.259 99 D C -1.169 175.287 176.300 0.261 0.000 1.224 99 D CA -1.732 52.350 54.000 0.137 0.000 0.894 99 D CB 0.964 41.827 40.800 0.105 0.000 1.127 99 D HN -0.008 nan 8.370 nan 0.000 0.487 100 P HA -0.217 nan 4.420 nan 0.000 0.215 100 P C 1.757 179.087 177.300 0.050 0.000 1.163 100 P CA 0.564 63.727 63.100 0.105 0.000 0.894 100 P CB -0.003 31.712 31.700 0.024 0.000 0.791 101 L N -0.822 120.441 121.223 0.067 0.000 2.151 101 L HA -0.215 4.125 4.340 0.000 0.000 0.215 101 L C 1.885 178.806 176.870 0.086 0.000 1.084 101 L CA 2.046 56.943 54.840 0.094 0.000 0.764 101 L CB -1.174 40.936 42.059 0.085 0.000 0.891 101 L HN 0.057 nan 8.230 nan 0.000 0.435 102 L N -0.982 120.265 121.223 0.040 0.000 2.131 102 L HA -0.201 4.139 4.340 0.000 0.000 0.206 102 L C 2.562 179.268 176.870 -0.273 0.000 1.087 102 L CA 0.552 55.358 54.840 -0.056 0.000 0.767 102 L CB -0.412 41.672 42.059 0.042 0.000 0.917 102 L HN 0.310 nan 8.230 nan 0.000 0.441 103 L N -0.725 120.204 121.223 -0.490 0.000 2.046 103 L HA -0.275 4.065 4.340 0.000 0.000 0.208 103 L C 2.500 179.147 176.870 -0.372 0.000 1.077 103 L CA 1.846 56.170 54.840 -0.860 0.000 0.747 103 L CB -0.870 40.643 42.059 -0.910 0.000 0.896 103 L HN 0.167 nan 8.230 nan 0.000 0.432 104 Y N -0.279 119.868 120.300 -0.254 0.000 2.128 104 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 104 Y C 2.312 178.286 175.900 0.123 0.000 1.154 104 Y CA 2.238 60.276 58.100 -0.103 0.000 1.149 104 Y CB -0.701 37.735 38.460 -0.040 0.000 0.976 104 Y HN 0.059 nan 8.280 nan 0.000 0.505 105 V N 0.327 120.237 119.914 -0.005 0.000 2.407 105 V HA -0.318 3.802 4.120 0.000 0.000 0.248 105 V C 2.542 178.691 176.094 0.091 0.000 1.055 105 V CA 1.870 64.206 62.300 0.060 0.000 1.049 105 V CB -0.883 30.956 31.823 0.025 0.000 0.662 105 V HN 0.429 nan 8.190 nan 0.000 0.455 106 L N 0.389 121.552 121.223 -0.099 0.000 1.970 106 L HA -0.250 4.090 4.340 0.000 0.000 0.212 106 L C 2.792 179.686 176.870 0.040 0.000 1.071 106 L CA 2.348 57.128 54.840 -0.101 0.000 0.751 106 L CB -1.167 40.433 42.059 -0.765 0.000 0.889 106 L HN 0.577 nan 8.230 nan 0.000 0.432 107 H N -0.292 118.659 119.070 -0.200 0.000 2.472 107 H HA -0.264 4.292 4.556 0.000 0.000 0.296 107 H C 1.959 177.174 175.328 -0.188 0.000 1.120 107 H CA 1.903 57.878 56.048 -0.121 0.000 1.250 107 H CB -0.544 29.067 29.762 -0.251 0.000 1.366 107 H HN 0.288 nan 8.280 nan 0.000 0.524 108 F N 1.031 120.449 119.950 -0.887 0.000 2.325 108 F HA 0.010 4.537 4.527 0.000 0.000 0.299 108 F C 1.805 177.205 175.800 -0.668 0.000 1.090 108 F CA 1.231 58.665 58.000 -0.943 0.000 1.392 108 F CB -0.212 38.214 39.000 -0.958 0.000 1.053 108 F HN 0.358 nan 8.300 nan 0.000 0.521 109 H N -1.756 117.340 119.070 0.045 0.000 2.586 109 H HA 0.327 4.883 4.556 0.000 0.000 0.273 109 H C 1.314 176.498 175.328 -0.239 0.000 0.997 109 H CA 0.039 56.069 56.048 -0.030 0.000 1.177 109 H CB -0.138 29.790 29.762 0.277 0.000 1.471 109 H HN 0.079 nan 8.280 nan 0.000 0.538 110 G N -0.129 108.708 108.800 0.062 0.000 2.504 110 G HA2 0.202 4.162 3.960 0.000 0.000 0.288 110 G HA3 0.202 4.162 3.960 0.000 0.000 0.288 110 G C -0.771 174.096 174.900 -0.055 0.000 1.182 110 G CA -0.764 44.375 45.100 0.066 0.000 0.894 110 G HN 0.293 nan 8.290 nan 0.000 0.521 111 F N 1.414 121.273 119.950 -0.151 0.000 2.506 111 F HA 0.154 4.681 4.527 0.000 0.000 0.387 111 F C 1.293 177.025 175.800 -0.113 0.000 1.053 111 F CA 0.908 58.819 58.000 -0.148 0.000 1.083 111 F CB -0.136 38.803 39.000 -0.101 0.000 1.010 111 F HN 0.526 nan 8.300 nan 0.000 0.551 112 S N 3.274 118.737 115.700 -0.395 0.000 3.521 112 S HA -0.350 4.120 4.470 0.000 0.000 0.328 112 S C 0.486 175.013 174.600 -0.121 0.000 1.165 112 S CA 1.068 59.090 58.200 -0.297 0.000 0.941 112 S CB -2.151 60.858 63.200 -0.320 0.000 0.951 112 S HN 1.055 nan 8.310 nan 0.000 0.539 113 N N -1.495 117.156 118.700 -0.082 0.000 2.708 113 N HA -0.234 4.506 4.740 0.000 0.000 0.251 113 N C 0.063 175.604 175.510 0.050 0.000 1.123 113 N CA 1.294 54.333 53.050 -0.019 0.000 0.739 113 N CB -0.977 37.488 38.487 -0.036 0.000 1.113 113 N HN 0.807 nan 8.380 nan 0.000 0.561 114 M N 1.026 120.651 119.600 0.042 0.000 2.245 114 M HA 0.146 4.626 4.480 0.000 0.000 0.344 114 M C -0.252 176.082 176.300 0.055 0.000 1.170 114 M CA 0.510 55.812 55.300 0.005 0.000 1.135 114 M CB 0.398 33.003 32.600 0.008 0.000 1.574 114 M HN 0.107 nan 8.290 nan 0.000 0.452 115 I N 5.460 126.050 120.570 0.034 0.000 2.620 115 I HA 0.289 4.459 4.170 0.000 0.000 0.280 115 I C -0.262 175.838 176.117 -0.027 0.000 1.143 115 I CA -0.336 61.048 61.300 0.139 0.000 1.163 115 I CB 0.348 38.498 38.000 0.251 0.000 1.461 115 I HN 0.682 nan 8.210 nan 0.000 0.530 116 R N 5.516 125.841 120.500 -0.291 0.000 2.234 116 R HA 0.587 4.927 4.340 0.000 0.000 0.324 116 R C -0.898 175.282 176.300 -0.201 0.000 1.054 116 R CA -0.214 55.748 56.100 -0.229 0.000 0.912 116 R CB 0.806 30.953 30.300 -0.255 0.000 1.030 116 R HN 0.473 nan 8.270 nan 0.000 0.455 117 I N 4.774 125.334 120.570 -0.018 0.000 2.433 117 I HA 0.233 4.403 4.170 0.000 0.000 0.292 117 I C -0.178 175.967 176.117 0.046 0.000 1.001 117 I CA -1.177 60.166 61.300 0.071 0.000 1.119 117 I CB 1.853 39.961 38.000 0.179 0.000 1.289 117 I HN 0.761 nan 8.210 nan 0.000 0.438 118 N N 3.207 121.934 118.700 0.046 0.000 2.514 118 N HA 0.084 4.824 4.740 0.000 0.000 0.299 118 N C 0.507 176.052 175.510 0.058 0.000 1.292 118 N CA -0.396 52.671 53.050 0.028 0.000 0.963 118 N CB 0.260 38.754 38.487 0.013 0.000 1.124 118 N HN 0.493 nan 8.380 nan 0.000 0.580 119 D N -1.107 119.319 120.400 0.044 0.000 2.178 119 D HA -0.079 4.561 4.640 0.000 0.000 0.202 119 D C 0.964 177.299 176.300 0.057 0.000 0.974 119 D CA 1.020 55.055 54.000 0.058 0.000 0.841 119 D CB 0.047 40.872 40.800 0.042 0.000 0.953 119 D HN 0.344 nan 8.370 nan 0.000 0.478 120 K N -0.419 120.009 120.400 0.046 0.000 2.362 120 K HA 0.050 4.370 4.320 0.000 0.000 0.200 120 K C 1.549 178.177 176.600 0.047 0.000 1.046 120 K CA 0.919 57.229 56.287 0.038 0.000 0.952 120 K CB -0.207 32.311 32.500 0.029 0.000 0.753 120 K HN 0.281 nan 8.250 nan 0.000 0.466 121 G N 1.532 110.376 108.800 0.073 0.000 2.131 121 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 121 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 121 G C -0.133 174.839 174.900 0.120 0.000 0.990 121 G CA -0.314 44.844 45.100 0.096 0.000 0.671 121 G HN 0.260 nan 8.290 nan 0.000 0.521 122 N N -0.327 118.441 118.700 0.114 0.000 2.524 122 N HA 0.494 5.234 4.740 0.000 0.000 0.283 122 N C -0.511 175.150 175.510 0.250 0.000 1.142 122 N CA -0.305 52.841 53.050 0.161 0.000 0.984 122 N CB 1.076 39.623 38.487 0.101 0.000 1.155 122 N HN 0.162 nan 8.380 nan 0.000 0.467 123 F N 1.327 121.394 119.950 0.195 0.000 2.420 123 F HA 0.146 4.673 4.527 0.000 0.000 0.352 123 F C 1.388 177.256 175.800 0.113 0.000 1.108 123 F CA -0.116 57.985 58.000 0.167 0.000 1.162 123 F CB 0.699 39.812 39.000 0.189 0.000 1.118 123 F HN 0.441 nan 8.300 nan 0.000 0.510 124 T N 0.457 114.854 114.554 -0.262 0.000 3.145 124 T HA 0.171 4.521 4.350 0.000 0.000 0.281 124 T C 0.478 175.054 174.700 -0.207 0.000 1.003 124 T CA -0.196 61.823 62.100 -0.136 0.000 0.901 124 T CB -0.652 68.163 68.868 -0.088 0.000 1.112 124 T HN 0.477 nan 8.240 nan 0.000 0.535 125 T N 4.865 119.104 114.554 -0.526 0.000 2.940 125 T HA 0.327 4.677 4.350 0.000 0.000 0.309 125 T C -2.362 172.451 174.700 0.188 0.000 1.056 125 T CA -0.360 61.602 62.100 -0.230 0.000 1.137 125 T CB 0.809 69.460 68.868 -0.360 0.000 0.976 125 T HN 0.238 nan 8.240 nan 0.000 0.547 126 P HA 0.344 nan 4.420 nan 0.000 0.282 126 P C -0.283 177.137 177.300 0.199 0.000 1.287 126 P CA -0.900 62.349 63.100 0.248 0.000 0.792 126 P CB 0.393 32.124 31.700 0.052 0.000 1.163 127 F N 0.311 120.147 119.950 -0.190 0.000 2.586 127 F HA 0.331 4.858 4.527 0.000 0.000 0.344 127 F C 1.398 177.006 175.800 -0.321 0.000 1.188 127 F CA 0.871 58.367 58.000 -0.839 0.000 1.359 127 F CB 0.062 38.759 39.000 -0.504 0.000 1.129 127 F HN 0.360 nan 8.300 nan 0.000 0.609 128 G N 2.076 110.224 108.800 -1.087 0.000 3.228 128 G HA2 0.087 4.047 3.960 0.000 0.000 0.245 128 G HA3 0.087 4.047 3.960 0.000 0.000 0.245 128 G C 0.117 174.542 174.900 -0.793 0.000 1.051 128 G CA -0.293 44.405 45.100 -0.670 0.000 0.809 128 G HN 0.683 nan 8.290 nan 0.000 0.531 129 K N 0.407 119.956 120.400 -1.418 0.000 3.148 129 K HA -0.196 4.124 4.320 0.000 0.000 0.267 129 K C -0.045 176.279 176.600 -0.459 0.000 0.996 129 K CA 0.998 56.850 56.287 -0.726 0.000 0.737 129 K CB -1.081 31.281 32.500 -0.231 0.000 1.308 129 K HN 0.714 nan 8.250 nan 0.000 0.470 130 R N -1.645 118.553 120.500 -0.504 0.000 2.664 130 R HA 0.501 4.841 4.340 0.000 0.000 0.266 130 R C -1.346 174.908 176.300 -0.077 0.000 1.046 130 R CA -0.815 55.155 56.100 -0.217 0.000 0.885 130 R CB 1.951 32.115 30.300 -0.228 0.000 1.254 130 R HN -0.014 nan 8.270 nan 0.000 0.465 131 T N 1.355 115.899 114.554 -0.017 0.000 2.864 131 T HA 0.513 4.863 4.350 0.000 0.000 0.289 131 T C 0.185 174.796 174.700 -0.148 0.000 1.082 131 T CA -1.060 61.034 62.100 -0.010 0.000 1.009 131 T CB 0.832 69.823 68.868 0.205 0.000 1.234 131 T HN 0.601 nan 8.240 nan 0.000 0.526 132 I N 2.288 122.667 120.570 -0.318 0.000 3.017 132 I HA 0.161 4.331 4.170 0.000 0.000 0.310 132 I C 0.251 176.281 176.117 -0.146 0.000 1.220 132 I CA 0.034 61.093 61.300 -0.402 0.000 1.450 132 I CB 0.060 37.705 38.000 -0.591 0.000 1.317 132 I HN 0.769 nan 8.210 nan 0.000 0.570 133 N N 4.508 123.157 118.700 -0.085 0.000 3.283 133 N HA 0.250 4.990 4.740 0.000 0.000 0.338 133 N C 0.107 175.600 175.510 -0.029 0.000 1.517 133 N CA -1.009 52.020 53.050 -0.035 0.000 0.733 133 N CB 0.823 39.298 38.487 -0.021 0.000 1.797 133 N HN 0.757 nan 8.380 nan 0.000 0.637 134 K N -0.310 120.076 120.400 -0.023 0.000 2.442 134 K HA -0.067 4.253 4.320 0.000 0.000 0.198 134 K C 0.471 177.046 176.600 -0.043 0.000 1.044 134 K CA 1.432 57.699 56.287 -0.033 0.000 0.948 134 K CB -0.430 32.055 32.500 -0.024 0.000 0.762 134 K HN 0.458 nan 8.250 nan 0.000 0.472 135 N N 0.033 118.722 118.700 -0.018 0.000 2.322 135 N HA 0.037 4.777 4.740 0.000 0.000 0.181 135 N C 1.028 176.555 175.510 0.028 0.000 1.088 135 N CA 0.092 53.144 53.050 0.003 0.000 0.885 135 N CB 0.356 38.864 38.487 0.035 0.000 1.013 135 N HN 0.132 nan 8.380 nan 0.000 0.472 136 S N 1.479 117.196 115.700 0.028 0.000 2.359 136 S HA -0.221 4.249 4.470 0.000 0.000 0.222 136 S C 1.752 176.248 174.600 -0.174 0.000 1.038 136 S CA 1.210 59.476 58.200 0.109 0.000 1.051 136 S CB -0.347 62.840 63.200 -0.021 0.000 0.944 136 S HN 0.370 nan 8.310 nan 0.000 0.433 137 E N 1.081 120.855 120.200 -0.711 0.000 2.085 137 E HA -0.205 4.145 4.350 0.000 0.000 0.194 137 E C 2.018 178.450 176.600 -0.281 0.000 0.994 137 E CA 1.095 56.849 56.400 -1.076 0.000 0.801 137 E CB -0.040 28.919 29.700 -1.234 0.000 0.743 137 E HN 0.406 nan 8.360 nan 0.000 0.453 138 K N 0.088 120.399 120.400 -0.148 0.000 2.020 138 K HA -0.212 4.108 4.320 0.000 0.000 0.212 138 K C 2.336 178.995 176.600 0.098 0.000 1.050 138 K CA 1.733 58.009 56.287 -0.019 0.000 0.929 138 K CB -0.200 32.283 32.500 -0.029 0.000 0.714 138 K HN 0.048 nan 8.250 nan 0.000 0.443 139 R N -0.096 120.492 120.500 0.148 0.000 2.091 139 R HA -0.158 4.182 4.340 0.000 0.000 0.238 139 R C 2.256 178.758 176.300 0.336 0.000 1.136 139 R CA 1.699 57.949 56.100 0.250 0.000 0.959 139 R CB -0.463 30.012 30.300 0.292 0.000 0.856 139 R HN 0.193 nan 8.270 nan 0.000 0.437 140 F N 1.909 121.985 119.950 0.209 0.000 2.043 140 F HA -0.279 4.249 4.527 0.000 0.000 0.297 140 F C 1.643 177.595 175.800 0.252 0.000 1.121 140 F CA 1.968 60.129 58.000 0.267 0.000 1.199 140 F CB -0.547 38.618 39.000 0.276 0.000 0.968 140 F HN 0.029 nan 8.300 nan 0.000 0.478 141 N N -1.215 117.606 118.700 0.202 0.000 2.018 141 N HA -0.324 4.416 4.740 0.000 0.000 0.196 141 N C 1.887 177.430 175.510 0.055 0.000 1.043 141 N CA 1.439 54.535 53.050 0.076 0.000 0.856 141 N CB -0.542 38.017 38.487 0.120 0.000 1.042 141 N HN 0.336 nan 8.380 nan 0.000 0.423 142 H N -0.103 118.980 119.070 0.022 0.000 2.431 142 H HA -0.184 4.372 4.556 0.000 0.000 0.297 142 H C 1.729 177.051 175.328 -0.010 0.000 1.115 142 H CA 1.512 57.564 56.048 0.006 0.000 1.277 142 H CB -0.305 29.476 29.762 0.032 0.000 1.372 142 H HN 0.279 nan 8.280 nan 0.000 0.516 143 F N 1.261 121.131 119.950 -0.134 0.000 2.060 143 F HA -0.113 4.415 4.527 0.000 0.000 0.295 143 F C 2.180 177.826 175.800 -0.258 0.000 1.120 143 F CA 1.516 59.384 58.000 -0.220 0.000 1.205 143 F CB -0.279 38.590 39.000 -0.218 0.000 0.986 143 F HN 0.008 nan 8.300 nan 0.000 0.470 144 K N 0.347 120.547 120.400 -0.333 0.000 2.000 144 K HA -0.281 4.039 4.320 0.000 0.000 0.218 144 K C 1.916 178.315 176.600 -0.334 0.000 1.053 144 K CA 2.346 58.411 56.287 -0.369 0.000 0.946 144 K CB -1.064 31.280 32.500 -0.259 0.000 0.723 144 K HN 0.496 nan 8.250 nan 0.000 0.446 145 Q N 0.411 120.069 119.800 -0.238 0.000 2.248 145 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 145 Q C 0.758 176.600 176.000 -0.265 0.000 0.984 145 Q CA 1.575 57.259 55.803 -0.197 0.000 0.875 145 Q CB -0.236 28.426 28.738 -0.127 0.000 0.910 145 Q HN 0.396 nan 8.270 nan 0.000 0.433 146 N N -1.345 117.124 118.700 -0.386 0.000 2.159 146 N HA 0.050 4.790 4.740 0.000 0.000 0.217 146 N C 1.010 176.260 175.510 -0.434 0.000 1.223 146 N CA 0.178 52.996 53.050 -0.387 0.000 0.896 146 N CB 0.532 38.756 38.487 -0.438 0.000 1.064 146 N HN 0.349 nan 8.380 nan 0.000 0.518 147 C N -0.228 118.722 119.300 -0.584 0.000 2.450 147 C HA -0.001 4.459 4.460 0.000 0.000 0.279 147 C C 2.020 176.797 174.990 -0.354 0.000 1.335 147 C CA 0.236 58.895 59.018 -0.599 0.000 1.749 147 C CB -1.031 26.111 27.740 -0.997 0.000 1.963 147 C HN 0.448 nan 8.230 nan 0.000 0.501 148 D N 3.539 123.768 120.400 -0.285 0.000 2.248 148 D HA -0.345 4.295 4.640 0.000 0.000 0.189 148 D C 1.649 177.841 176.300 -0.180 0.000 1.011 148 D CA 2.299 56.185 54.000 -0.189 0.000 0.868 148 D CB -0.755 39.952 40.800 -0.155 0.000 0.931 148 D HN 0.786 nan 8.370 nan 0.000 0.449 149 K N 0.306 120.585 120.400 -0.201 0.000 2.611 149 K HA 0.155 4.475 4.320 0.000 0.000 0.193 149 K C 0.016 176.475 176.600 -0.235 0.000 1.026 149 K CA 0.296 56.475 56.287 -0.180 0.000 1.063 149 K CB -0.245 32.160 32.500 -0.158 0.000 0.839 149 K HN 0.333 nan 8.250 nan 0.000 0.505 150 I N 1.167 121.540 120.570 -0.329 0.000 2.530 150 I HA 0.291 4.461 4.170 0.000 0.000 0.297 150 I C -0.563 175.249 176.117 -0.509 0.000 1.011 150 I CA -1.410 59.589 61.300 -0.501 0.000 1.107 150 I CB 1.862 39.351 38.000 -0.852 0.000 1.285 150 I HN -0.039 nan 8.210 nan 0.000 0.436 151 I N 5.419 125.721 120.570 -0.447 0.000 2.390 151 I HA 0.304 4.475 4.170 0.000 0.000 0.283 151 I C -0.443 175.502 176.117 -0.286 0.000 1.016 151 I CA -0.526 60.611 61.300 -0.272 0.000 1.151 151 I CB 0.663 38.587 38.000 -0.126 0.000 1.293 151 I HN 0.290 nan 8.210 nan 0.000 0.458 152 F N 4.046 124.002 119.950 0.011 0.000 2.443 152 F HA 0.369 4.896 4.527 0.000 0.000 0.353 152 F C 1.078 176.894 175.800 0.027 0.000 1.101 152 F CA 0.243 58.264 58.000 0.036 0.000 1.226 152 F CB 1.136 40.193 39.000 0.095 0.000 1.140 152 F HN 0.424 nan 8.300 nan 0.000 0.557 153 S N 0.810 116.638 115.700 0.214 0.000 2.627 153 S HA 0.724 5.195 4.470 0.000 0.000 0.283 153 S C -0.650 174.007 174.600 0.095 0.000 1.127 153 S CA -0.509 57.757 58.200 0.110 0.000 0.863 153 S CB 1.457 64.682 63.200 0.041 0.000 1.121 153 S HN 0.593 nan 8.310 nan 0.000 0.479 154 S N 2.457 118.187 115.700 0.050 0.000 2.399 154 S HA 0.457 4.927 4.470 0.000 0.000 0.198 154 S C -0.694 173.906 174.600 0.001 0.000 1.294 154 S CA -0.640 57.574 58.200 0.022 0.000 1.237 154 S CB -0.582 62.632 63.200 0.024 0.000 1.286 154 S HN 0.569 nan 8.310 nan 0.000 0.404 155 L N 1.932 123.151 121.223 -0.007 0.000 2.330 155 L HA 0.528 4.868 4.340 0.000 0.000 0.271 155 L C 0.372 177.252 176.870 0.016 0.000 1.013 155 L CA -1.078 53.763 54.840 0.002 0.000 0.816 155 L CB 1.022 43.078 42.059 -0.005 0.000 1.287 155 L HN 0.488 nan 8.230 nan 0.000 0.435 156 H N 2.416 121.445 119.070 -0.069 0.000 3.026 156 H HA -0.049 4.507 4.556 0.000 0.000 0.289 156 H C 0.813 176.079 175.328 -0.102 0.000 1.022 156 H CA -0.164 55.854 56.048 -0.049 0.000 1.477 156 H CB 0.712 30.430 29.762 -0.074 0.000 1.510 156 H HN 0.582 nan 8.280 nan 0.000 0.535 157 F N 5.280 125.228 119.950 -0.004 0.000 2.127 157 F HA -0.338 4.189 4.527 0.000 0.000 0.299 157 F C 1.980 177.830 175.800 0.085 0.000 1.068 157 F CA 2.051 60.007 58.000 -0.074 0.000 1.263 157 F CB -0.306 38.533 39.000 -0.269 0.000 1.016 157 F HN 0.552 nan 8.300 nan 0.000 0.491 158 K N -0.021 119.877 120.400 -0.837 0.000 2.504 158 K HA -0.086 4.234 4.320 0.000 0.000 0.195 158 K C 0.202 176.584 176.600 -0.363 0.000 1.036 158 K CA 1.540 57.339 56.287 -0.814 0.000 0.984 158 K CB -0.371 31.591 32.500 -0.897 0.000 0.788 158 K HN 0.412 nan 8.250 nan 0.000 0.488 159 D N 1.354 121.623 120.400 -0.220 0.000 2.535 159 D HA 0.092 4.732 4.640 0.000 0.000 0.229 159 D C -0.547 175.706 176.300 -0.079 0.000 1.238 159 D CA -0.185 53.732 54.000 -0.139 0.000 0.824 159 D CB 1.072 41.794 40.800 -0.131 0.000 1.045 159 D HN -0.026 nan 8.370 nan 0.000 0.500 160 V N 1.075 120.947 119.914 -0.070 0.000 2.465 160 V HA 0.476 4.596 4.120 0.000 0.000 0.279 160 V C 0.791 176.859 176.094 -0.043 0.000 1.045 160 V CA -0.899 61.372 62.300 -0.049 0.000 0.938 160 V CB 0.874 32.666 31.823 -0.052 0.000 0.986 160 V HN 0.123 nan 8.190 nan 0.000 0.467 161 K N 4.652 125.030 120.400 -0.036 0.000 2.174 161 K HA 0.668 4.988 4.320 0.000 0.000 0.275 161 K C -0.660 175.926 176.600 -0.023 0.000 1.015 161 K CA -0.500 55.772 56.287 -0.026 0.000 0.933 161 K CB 0.686 33.173 32.500 -0.021 0.000 1.025 161 K HN 0.575 nan 8.250 nan 0.000 0.463 162 I N 3.332 123.895 120.570 -0.011 0.000 2.378 162 I HA 0.401 4.571 4.170 0.000 0.000 0.291 162 I C -0.108 176.011 176.117 0.004 0.000 0.992 162 I CA -1.579 59.717 61.300 -0.007 0.000 1.154 162 I CB 0.604 38.610 38.000 0.010 0.000 1.315 162 I HN 0.668 nan 8.210 nan 0.000 0.448 163 L N 3.564 124.788 121.223 0.003 0.000 2.329 163 L HA 0.589 4.929 4.340 0.000 0.000 0.279 163 L C -0.323 176.564 176.870 0.027 0.000 1.014 163 L CA -1.161 53.688 54.840 0.015 0.000 0.814 163 L CB 0.815 42.881 42.059 0.012 0.000 1.257 163 L HN 0.403 nan 8.230 nan 0.000 0.424 164 D N 2.009 122.429 120.400 0.034 0.000 2.667 164 D HA 0.276 4.916 4.640 0.000 0.000 0.226 164 D C 1.254 177.588 176.300 0.056 0.000 1.137 164 D CA 1.742 55.769 54.000 0.045 0.000 0.855 164 D CB 0.377 41.200 40.800 0.038 0.000 1.194 164 D HN 0.975 nan 8.370 nan 0.000 0.492 165 G N 1.453 110.297 108.800 0.073 0.000 2.268 165 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 165 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 165 G C -0.041 174.946 174.900 0.145 0.000 1.010 165 G CA 0.188 45.347 45.100 0.099 0.000 0.618 165 G HN 0.827 nan 8.290 nan 0.000 0.516 166 D N 0.275 120.736 120.400 0.101 0.000 2.283 166 D HA 0.558 5.198 4.640 0.000 0.000 0.248 166 D C -0.203 176.133 176.300 0.059 0.000 1.072 166 D CA -1.032 53.005 54.000 0.062 0.000 0.929 166 D CB 0.960 41.748 40.800 -0.020 0.000 1.182 166 D HN 0.256 nan 8.370 nan 0.000 0.433 167 F N 1.286 121.061 119.950 -0.291 0.000 2.420 167 F HA 0.544 5.071 4.527 0.000 0.000 0.342 167 F C -0.782 174.687 175.800 -0.552 0.000 1.113 167 F CA -1.584 56.200 58.000 -0.360 0.000 1.059 167 F CB 0.927 39.691 39.000 -0.392 0.000 1.128 167 F HN 0.407 nan 8.300 nan 0.000 0.475 168 V N 7.200 126.687 119.914 -0.711 0.000 2.328 168 V HA 0.340 4.461 4.120 0.000 0.000 0.278 168 V C -1.738 173.789 176.094 -0.945 0.000 1.021 168 V CA -1.012 60.842 62.300 -0.744 0.000 0.838 168 V CB 0.572 32.241 31.823 -0.258 0.000 0.999 168 V HN 0.802 nan 8.190 nan 0.000 0.447 169 Y N 5.481 125.073 120.300 -1.180 0.000 2.336 169 Y HA 0.610 5.160 4.550 0.000 0.000 0.335 169 Y C -0.162 175.629 175.900 -0.180 0.000 1.046 169 Y CA -0.835 56.894 58.100 -0.618 0.000 1.198 169 Y CB 1.659 39.877 38.460 -0.403 0.000 1.182 169 Y HN 0.398 nan 8.280 nan 0.000 0.502 170 V N 6.952 126.380 119.914 -0.810 0.000 2.313 170 V HA 0.199 4.319 4.120 0.000 0.000 0.278 170 V C -0.887 174.830 176.094 -0.628 0.000 1.017 170 V CA -0.652 61.334 62.300 -0.523 0.000 0.823 170 V CB 1.119 32.747 31.823 -0.326 0.000 1.010 170 V HN 0.735 nan 8.190 nan 0.000 0.443 171 D N 7.119 127.263 120.400 -0.427 0.000 2.456 171 D HA 0.383 5.023 4.640 0.000 0.000 0.287 171 D C -2.244 173.696 176.300 -0.600 0.000 1.186 171 D CA -1.599 52.220 54.000 -0.303 0.000 0.916 171 D CB 1.762 42.544 40.800 -0.029 0.000 1.029 171 D HN 0.300 nan 8.370 nan 0.000 0.498 172 P HA 0.396 nan 4.420 nan 0.000 0.302 172 P C -2.765 173.840 177.300 -1.158 0.000 1.307 172 P CA -1.660 60.272 63.100 -1.947 0.000 0.754 172 P CB 0.155 30.786 31.700 -1.782 0.000 1.298 173 P HA 0.194 nan 4.420 nan 0.000 0.287 173 P C -0.683 176.223 177.300 -0.657 0.000 1.281 173 P CA 0.053 62.691 63.100 -0.771 0.000 0.781 173 P CB -0.191 31.143 31.700 -0.610 0.000 0.903 174 Y N 2.409 122.456 120.300 -0.421 0.000 2.544 174 Y HA 0.020 4.570 4.550 0.000 0.000 0.330 174 Y C 1.863 177.649 175.900 -0.189 0.000 1.136 174 Y CA -0.556 57.368 58.100 -0.294 0.000 1.417 174 Y CB -0.402 37.936 38.460 -0.204 0.000 1.229 174 Y HN 0.407 nan 8.280 nan 0.000 0.532 175 L N 3.695 124.971 121.223 0.090 0.000 1.989 175 L HA -0.226 4.114 4.340 0.000 0.000 0.211 175 L C 1.873 178.825 176.870 0.136 0.000 1.071 175 L CA 1.526 56.479 54.840 0.188 0.000 0.749 175 L CB -0.159 42.038 42.059 0.231 0.000 0.890 175 L HN 0.759 nan 8.230 nan 0.000 0.431 176 I N -1.981 118.661 120.570 0.119 0.000 3.551 176 I HA 0.021 4.191 4.170 0.000 0.000 0.307 176 I C 0.502 176.711 176.117 0.154 0.000 1.215 176 I CA 0.065 61.445 61.300 0.132 0.000 1.195 176 I CB -1.201 36.883 38.000 0.140 0.000 0.998 176 I HN 0.231 nan 8.210 nan 0.000 0.510 177 T N -1.848 112.760 114.554 0.089 0.000 2.742 177 T HA 0.714 5.064 4.350 0.000 0.000 0.282 177 T C -0.396 174.295 174.700 -0.015 0.000 1.025 177 T CA -0.728 61.388 62.100 0.027 0.000 1.020 177 T CB 2.365 71.158 68.868 -0.125 0.000 1.317 177 T HN -0.096 nan 8.240 nan 0.000 0.538 178 V N 0.699 120.571 119.914 -0.069 0.000 2.445 178 V HA 0.737 4.857 4.120 0.000 0.000 0.283 178 V C -0.275 175.687 176.094 -0.221 0.000 1.014 178 V CA -0.783 61.455 62.300 -0.104 0.000 0.852 178 V CB 0.682 32.482 31.823 -0.039 0.000 1.021 178 V HN 1.335 nan 8.190 nan 0.000 0.435 179 A N 2.331 124.934 122.820 -0.363 0.000 2.331 179 A HA 0.612 4.932 4.320 0.000 0.000 0.320 179 A C 0.810 178.063 177.584 -0.551 0.000 1.138 179 A CA -0.202 51.452 52.037 -0.639 0.000 0.790 179 A CB 1.218 19.425 19.000 -1.322 0.000 1.206 179 A HN 0.865 nan 8.150 nan 0.000 0.470 180 D N 1.261 121.406 120.400 -0.425 0.000 2.242 180 D HA -0.330 4.310 4.640 0.000 0.000 0.190 180 D C 1.231 177.401 176.300 -0.216 0.000 1.012 180 D CA 3.071 56.910 54.000 -0.268 0.000 0.875 180 D CB -0.331 40.351 40.800 -0.196 0.000 0.922 180 D HN 0.816 nan 8.370 nan 0.000 0.448 181 Y N -0.821 119.425 120.300 -0.089 0.000 2.688 181 Y HA 0.189 4.739 4.550 0.000 0.000 0.311 181 Y C 1.349 177.250 175.900 0.002 0.000 1.185 181 Y CA 0.126 58.222 58.100 -0.007 0.000 1.336 181 Y CB -1.145 37.419 38.460 0.174 0.000 1.015 181 Y HN -0.036 nan 8.280 nan 0.000 0.522 182 N N 1.876 120.590 118.700 0.023 0.000 2.512 182 N HA -0.121 4.619 4.740 0.000 0.000 0.183 182 N C 1.594 177.167 175.510 0.105 0.000 1.073 182 N CA 0.999 54.102 53.050 0.088 0.000 0.911 182 N CB -0.022 38.453 38.487 -0.021 0.000 0.964 182 N HN 0.746 nan 8.380 nan 0.000 0.447 183 K N -0.045 120.320 120.400 -0.058 0.000 2.113 183 K HA -0.125 4.195 4.320 0.000 0.000 0.208 183 K C 0.917 177.498 176.600 -0.032 0.000 1.047 183 K CA 1.163 57.361 56.287 -0.148 0.000 0.928 183 K CB -0.588 31.680 32.500 -0.387 0.000 0.716 183 K HN 0.006 nan 8.250 nan 0.000 0.446 184 F N 0.082 120.162 119.950 0.216 0.000 2.805 184 F HA 0.162 4.689 4.527 0.000 0.000 0.301 184 F C 0.782 176.816 175.800 0.390 0.000 1.196 184 F CA -0.195 57.959 58.000 0.257 0.000 1.439 184 F CB -0.300 38.850 39.000 0.250 0.000 1.117 184 F HN 0.182 nan 8.300 nan 0.000 0.581 185 W N 0.135 121.548 121.300 0.188 0.000 2.882 185 W HA 0.520 5.180 4.660 0.000 0.000 0.345 185 W C -0.339 176.230 176.519 0.084 0.000 1.125 185 W CA -0.635 56.784 57.345 0.124 0.000 1.167 185 W CB 2.207 31.714 29.460 0.078 0.000 1.431 185 W HN -0.149 nan 8.180 nan 0.000 0.543 186 S N -0.054 115.501 115.700 -0.241 0.000 2.636 186 S HA 0.189 4.659 4.470 0.000 0.000 0.268 186 S C -0.016 174.426 174.600 -0.263 0.000 1.159 186 S CA -0.748 57.367 58.200 -0.142 0.000 0.815 186 S CB 2.156 65.294 63.200 -0.102 0.000 1.130 186 S HN 0.601 nan 8.310 nan 0.000 0.471 187 E N 0.391 120.530 120.200 -0.101 0.000 2.265 187 E HA -0.131 4.220 4.350 0.000 0.000 0.196 187 E C 0.447 176.964 176.600 -0.138 0.000 0.996 187 E CA 1.600 57.954 56.400 -0.078 0.000 0.832 187 E CB -0.207 29.480 29.700 -0.021 0.000 0.756 187 E HN 0.613 nan 8.360 nan 0.000 0.491 188 D N 0.550 120.849 120.400 -0.170 0.000 2.087 188 D HA -0.133 4.507 4.640 0.000 0.000 0.201 188 D C 1.734 177.884 176.300 -0.251 0.000 0.980 188 D CA 0.665 54.572 54.000 -0.155 0.000 0.849 188 D CB -0.207 40.527 40.800 -0.111 0.000 1.001 188 D HN -0.022 nan 8.370 nan 0.000 0.452 189 E N 0.473 120.414 120.200 -0.431 0.000 2.136 189 E HA -0.283 4.067 4.350 0.000 0.000 0.202 189 E C 1.991 178.133 176.600 -0.763 0.000 1.019 189 E CA 1.244 57.230 56.400 -0.690 0.000 0.819 189 E CB -0.196 28.687 29.700 -1.361 0.000 0.739 189 E HN 0.297 nan 8.360 nan 0.000 0.458 190 E N 0.817 120.591 120.200 -0.709 0.000 2.031 190 E HA -0.195 4.155 4.350 0.000 0.000 0.193 190 E C 2.232 178.731 176.600 -0.168 0.000 0.994 190 E CA 2.642 58.910 56.400 -0.219 0.000 0.800 190 E CB -0.275 29.400 29.700 -0.041 0.000 0.752 190 E HN 0.231 nan 8.360 nan 0.000 0.447 191 K N 1.195 121.506 120.400 -0.148 0.000 2.009 191 K HA -0.196 4.124 4.320 0.000 0.000 0.210 191 K C 2.035 178.608 176.600 -0.045 0.000 1.049 191 K CA 1.925 58.157 56.287 -0.093 0.000 0.929 191 K CB -1.429 31.040 32.500 -0.053 0.000 0.714 191 K HN 0.335 nan 8.250 nan 0.000 0.440 192 D N 0.150 120.548 120.400 -0.004 0.000 2.149 192 D HA -0.157 4.483 4.640 0.000 0.000 0.194 192 D C 1.979 178.420 176.300 0.235 0.000 1.001 192 D CA 1.758 55.824 54.000 0.110 0.000 0.849 192 D CB -0.057 40.841 40.800 0.163 0.000 0.939 192 D HN 0.255 nan 8.370 nan 0.000 0.449 193 L N 1.168 122.520 121.223 0.216 0.000 1.994 193 L HA -0.141 4.199 4.340 0.000 0.000 0.208 193 L C 2.405 179.214 176.870 -0.102 0.000 1.071 193 L CA 1.412 56.291 54.840 0.066 0.000 0.745 193 L CB -0.766 41.195 42.059 -0.164 0.000 0.892 193 L HN 0.024 nan 8.230 nan 0.000 0.431 194 L N -0.364 120.687 121.223 -0.287 0.000 2.127 194 L HA -0.226 4.114 4.340 0.000 0.000 0.211 194 L C 2.370 179.223 176.870 -0.029 0.000 1.089 194 L CA 1.005 55.523 54.840 -0.536 0.000 0.757 194 L CB -0.835 40.594 42.059 -1.049 0.000 0.899 194 L HN 0.422 nan 8.230 nan 0.000 0.434 195 N N 0.327 119.060 118.700 0.056 0.000 2.039 195 N HA -0.199 4.541 4.740 0.000 0.000 0.193 195 N C 1.845 177.463 175.510 0.180 0.000 1.044 195 N CA 1.233 54.378 53.050 0.158 0.000 0.847 195 N CB -0.465 38.088 38.487 0.111 0.000 1.030 195 N HN 0.149 nan 8.380 nan 0.000 0.422 196 L N 1.669 122.988 121.223 0.161 0.000 2.021 196 L HA -0.146 4.194 4.340 0.000 0.000 0.215 196 L C 2.196 179.177 176.870 0.186 0.000 1.074 196 L CA 1.388 56.330 54.840 0.171 0.000 0.760 196 L CB -0.681 41.525 42.059 0.246 0.000 0.889 196 L HN 0.156 nan 8.230 nan 0.000 0.433 197 L N -0.843 120.457 121.223 0.129 0.000 1.989 197 L HA -0.269 4.071 4.340 0.000 0.000 0.211 197 L C 2.369 179.579 176.870 0.566 0.000 1.071 197 L CA 1.676 56.601 54.840 0.142 0.000 0.749 197 L CB -0.956 40.886 42.059 -0.362 0.000 0.890 197 L HN 0.339 nan 8.230 nan 0.000 0.431 198 D N -0.652 120.095 120.400 0.578 0.000 2.087 198 D HA -0.201 4.439 4.640 0.000 0.000 0.192 198 D C 2.309 178.838 176.300 0.382 0.000 0.993 198 D CA 1.675 56.034 54.000 0.598 0.000 0.828 198 D CB -0.318 40.792 40.800 0.517 0.000 0.968 198 D HN 0.147 nan 8.370 nan 0.000 0.448 199 S N 0.079 115.948 115.700 0.282 0.000 2.380 199 S HA -0.205 4.265 4.470 0.000 0.000 0.229 199 S C 2.236 176.951 174.600 0.191 0.000 1.050 199 S CA 1.272 59.588 58.200 0.194 0.000 1.100 199 S CB -0.564 62.726 63.200 0.150 0.000 0.984 199 S HN 0.225 nan 8.310 nan 0.000 0.434 200 L N 1.576 122.936 121.223 0.229 0.000 2.089 200 L HA -0.212 4.128 4.340 0.000 0.000 0.213 200 L C 2.571 179.557 176.870 0.193 0.000 1.079 200 L CA 1.985 56.955 54.840 0.216 0.000 0.758 200 L CB -0.860 41.373 42.059 0.291 0.000 0.891 200 L HN 0.543 nan 8.230 nan 0.000 0.433 201 N N -0.320 118.522 118.700 0.237 0.000 2.039 201 N HA -0.217 4.523 4.740 0.000 0.000 0.193 201 N C 1.471 177.042 175.510 0.101 0.000 1.044 201 N CA 1.523 54.660 53.050 0.145 0.000 0.847 201 N CB 0.075 38.713 38.487 0.252 0.000 1.030 201 N HN 0.298 nan 8.380 nan 0.000 0.422 202 D N 0.807 121.278 120.400 0.117 0.000 2.103 202 D HA -0.172 4.468 4.640 0.000 0.000 0.190 202 D C 1.493 177.830 176.300 0.062 0.000 0.997 202 D CA 1.132 55.177 54.000 0.075 0.000 0.833 202 D CB -0.439 40.410 40.800 0.082 0.000 0.961 202 D HN 0.320 nan 8.370 nan 0.000 0.447 203 R N 0.179 120.724 120.500 0.076 0.000 2.421 203 R HA 0.035 4.375 4.340 0.000 0.000 0.208 203 R C 1.160 177.493 176.300 0.055 0.000 1.103 203 R CA 0.590 56.727 56.100 0.062 0.000 1.065 203 R CB -0.447 29.894 30.300 0.069 0.000 0.839 203 R HN 0.244 nan 8.270 nan 0.000 0.480 204 G N 1.336 110.167 108.800 0.052 0.000 2.198 204 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 204 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 204 G C 0.058 174.986 174.900 0.048 0.000 1.042 204 G CA -0.099 45.024 45.100 0.039 0.000 0.791 204 G HN 0.306 nan 8.290 nan 0.000 0.502 205 I N 0.064 120.674 120.570 0.067 0.000 2.377 205 I HA 0.323 4.493 4.170 0.000 0.000 0.293 205 I C 0.531 176.693 176.117 0.074 0.000 0.987 205 I CA -0.735 60.619 61.300 0.089 0.000 1.185 205 I CB 1.511 39.582 38.000 0.119 0.000 1.341 205 I HN -0.109 nan 8.210 nan 0.000 0.455 206 K N 6.639 127.098 120.400 0.099 0.000 2.262 206 K HA 0.365 4.685 4.320 0.000 0.000 0.282 206 K C -0.821 175.991 176.600 0.355 0.000 1.066 206 K CA -0.321 56.015 56.287 0.081 0.000 0.901 206 K CB 0.918 33.441 32.500 0.039 0.000 1.089 206 K HN 0.373 nan 8.250 nan 0.000 0.476 207 F N -0.428 119.721 119.950 0.333 0.000 2.613 207 F HA 0.836 5.363 4.527 0.000 0.000 0.342 207 F C -0.074 176.056 175.800 0.550 0.000 1.066 207 F CA -1.819 56.416 58.000 0.390 0.000 1.002 207 F CB 0.939 40.008 39.000 0.115 0.000 1.319 207 F HN 0.401 nan 8.300 nan 0.000 0.495 208 G N 0.640 110.011 108.800 0.952 0.000 2.731 208 G HA2 0.637 4.597 3.960 0.000 0.000 0.298 208 G HA3 0.637 4.597 3.960 0.000 0.000 0.298 208 G C -2.578 172.550 174.900 0.380 0.000 1.424 208 G CA -0.827 44.725 45.100 0.754 0.000 1.029 208 G HN 1.203 nan 8.290 nan 0.000 0.518 209 L N 0.752 122.088 121.223 0.188 0.000 2.482 209 L HA 0.851 5.191 4.340 0.000 0.000 0.263 209 L C -0.674 176.309 176.870 0.188 0.000 0.957 209 L CA -0.391 54.459 54.840 0.018 0.000 0.836 209 L CB 2.245 44.154 42.059 -0.250 0.000 1.324 209 L HN 0.440 nan 8.230 nan 0.000 0.406 210 S N 3.471 119.262 115.700 0.151 0.000 2.608 210 S HA 0.745 5.215 4.470 0.000 0.000 0.291 210 S C -0.716 173.812 174.600 -0.120 0.000 1.146 210 S CA -0.620 57.687 58.200 0.179 0.000 1.043 210 S CB 1.237 64.636 63.200 0.331 0.000 1.037 210 S HN 0.798 nan 8.310 nan 0.000 0.520 211 N N -0.173 118.312 118.700 -0.358 0.000 3.465 211 N HA 0.256 4.996 4.740 0.000 0.000 0.244 211 N C -2.106 172.978 175.510 -0.710 0.000 1.454 211 N CA -0.381 52.157 53.050 -0.853 0.000 0.865 211 N CB 1.498 39.720 38.487 -0.442 0.000 1.439 211 N HN 0.491 nan 8.380 nan 0.000 0.480 212 V N 0.583 120.090 119.914 -0.678 0.000 2.483 212 V HA 0.516 4.636 4.120 0.000 0.000 0.297 212 V C 0.927 176.947 176.094 -0.123 0.000 1.027 212 V CA -0.594 61.524 62.300 -0.305 0.000 0.855 212 V CB 1.212 32.895 31.823 -0.234 0.000 0.995 212 V HN 0.658 nan 8.190 nan 0.000 0.424 213 L N 2.134 123.342 121.223 -0.025 0.000 2.270 213 L HA 0.390 4.731 4.340 0.000 0.000 0.210 213 L C 0.767 177.675 176.870 0.064 0.000 1.104 213 L CA 0.967 55.829 54.840 0.035 0.000 0.804 213 L CB -0.046 42.062 42.059 0.083 0.000 0.937 213 L HN 0.757 nan 8.230 nan 0.000 0.450 214 E N -1.087 119.160 120.200 0.079 0.000 2.317 214 E HA 0.285 4.635 4.350 0.000 0.000 0.270 214 E C -1.343 175.342 176.600 0.141 0.000 0.899 214 E CA -0.365 56.094 56.400 0.098 0.000 0.814 214 E CB 1.647 31.397 29.700 0.084 0.000 1.296 214 E HN 0.026 nan 8.360 nan 0.000 0.404 215 H N 2.154 121.244 119.070 0.033 0.000 2.727 215 H HA 0.296 4.852 4.556 0.000 0.000 0.330 215 H C -0.744 174.653 175.328 0.116 0.000 0.986 215 H CA -0.483 55.567 56.048 0.004 0.000 1.251 215 H CB 0.199 29.924 29.762 -0.062 0.000 1.493 215 H HN 0.544 nan 8.280 nan 0.000 0.515 216 H N 3.649 122.484 119.070 -0.391 0.000 2.770 216 H HA -0.164 4.392 4.556 0.000 0.000 0.309 216 H C 1.491 176.728 175.328 -0.151 0.000 1.206 216 H CA 1.709 57.541 56.048 -0.360 0.000 1.147 216 H CB -1.361 28.055 29.762 -0.578 0.000 1.422 216 H HN 1.143 nan 8.280 nan 0.000 0.420 217 G N -1.663 107.158 108.800 0.036 0.000 2.284 217 G HA2 -0.320 3.640 3.960 0.000 0.000 0.230 217 G HA3 -0.320 3.640 3.960 0.000 0.000 0.230 217 G C 0.574 175.502 174.900 0.047 0.000 1.021 217 G CA 0.521 45.638 45.100 0.029 0.000 0.619 217 G HN 0.582 nan 8.290 nan 0.000 0.510 218 K N 0.934 121.376 120.400 0.070 0.000 2.240 218 K HA 0.689 5.009 4.320 0.000 0.000 0.237 218 K C -0.140 176.507 176.600 0.079 0.000 1.027 218 K CA -0.252 56.080 56.287 0.074 0.000 0.937 218 K CB 0.878 33.432 32.500 0.089 0.000 1.171 218 K HN 0.566 nan 8.250 nan 0.000 0.479 219 E N -0.311 119.932 120.200 0.073 0.000 2.321 219 E HA 0.162 4.512 4.350 0.000 0.000 0.281 219 E C -1.251 175.389 176.600 0.067 0.000 0.910 219 E CA -0.851 55.591 56.400 0.070 0.000 0.770 219 E CB 1.145 30.884 29.700 0.064 0.000 1.225 219 E HN 0.301 nan 8.360 nan 0.000 0.417 220 N N 3.200 121.938 118.700 0.064 0.000 3.050 220 N HA -0.018 4.722 4.740 0.000 0.000 0.289 220 N C 0.349 175.899 175.510 0.068 0.000 1.209 220 N CA 0.451 53.537 53.050 0.060 0.000 1.154 220 N CB 0.468 38.980 38.487 0.042 0.000 1.444 220 N HN 0.718 nan 8.380 nan 0.000 0.529 221 T N -0.712 113.884 114.554 0.069 0.000 2.653 221 T HA -0.274 4.076 4.350 0.000 0.000 0.268 221 T C 2.583 177.339 174.700 0.094 0.000 1.035 221 T CA 1.941 64.088 62.100 0.078 0.000 1.154 221 T CB -1.039 67.869 68.868 0.066 0.000 0.862 221 T HN 0.254 nan 8.240 nan 0.000 0.441 222 L N 0.582 121.853 121.223 0.079 0.000 2.085 222 L HA 0.030 4.370 4.340 0.000 0.000 0.218 222 L C 2.806 179.755 176.870 0.131 0.000 1.080 222 L CA 2.794 57.684 54.840 0.084 0.000 0.776 222 L CB -1.994 40.089 42.059 0.039 0.000 0.891 222 L HN 0.494 nan 8.230 nan 0.000 0.437 223 L N -0.769 120.519 121.223 0.110 0.000 2.221 223 L HA 0.222 4.562 4.340 0.000 0.000 0.202 223 L C 3.058 180.075 176.870 0.244 0.000 1.074 223 L CA 2.253 57.196 54.840 0.171 0.000 0.795 223 L CB -0.862 41.222 42.059 0.043 0.000 0.960 223 L HN 0.487 nan 8.230 nan 0.000 0.458 224 K N 0.251 120.747 120.400 0.159 0.000 2.089 224 K HA -0.208 4.112 4.320 0.000 0.000 0.210 224 K C 2.022 178.718 176.600 0.160 0.000 1.048 224 K CA 2.418 58.793 56.287 0.147 0.000 0.926 224 K CB -1.831 30.736 32.500 0.112 0.000 0.714 224 K HN 0.636 nan 8.250 nan 0.000 0.448 225 E N -0.493 119.806 120.200 0.165 0.000 2.005 225 E HA -0.086 4.264 4.350 0.000 0.000 0.191 225 E C 1.891 178.610 176.600 0.198 0.000 0.987 225 E CA 1.379 57.868 56.400 0.148 0.000 0.814 225 E CB -1.309 28.471 29.700 0.134 0.000 0.772 225 E HN 0.791 nan 8.360 nan 0.000 0.453 226 W N 2.156 123.497 121.300 0.069 0.000 2.278 226 W HA -0.392 4.268 4.660 0.000 0.000 0.339 226 W C 2.804 179.409 176.519 0.142 0.000 1.348 226 W CA 4.180 61.586 57.345 0.102 0.000 1.289 226 W CB -0.654 28.864 29.460 0.097 0.000 1.124 226 W HN 0.409 nan 8.180 nan 0.000 0.469 227 S N 0.216 116.202 115.700 0.477 0.000 2.434 227 S HA -0.375 4.095 4.470 0.000 0.000 0.243 227 S C 1.884 176.505 174.600 0.035 0.000 1.045 227 S CA 2.679 61.047 58.200 0.280 0.000 1.019 227 S CB -1.583 61.793 63.200 0.293 0.000 0.811 227 S HN 0.563 nan 8.310 nan 0.000 0.485 228 K N 1.687 122.087 120.400 -0.001 0.000 2.281 228 K HA -0.069 4.251 4.320 0.000 0.000 0.203 228 K C 1.981 178.482 176.600 -0.165 0.000 1.046 228 K CA 1.701 57.956 56.287 -0.054 0.000 0.938 228 K CB -0.948 31.534 32.500 -0.030 0.000 0.737 228 K HN 0.802 nan 8.250 nan 0.000 0.458 229 K N -1.326 118.893 120.400 -0.301 0.000 2.155 229 K HA 0.033 4.353 4.320 0.000 0.000 0.203 229 K C 0.307 176.533 176.600 -0.623 0.000 1.052 229 K CA 0.745 56.725 56.287 -0.512 0.000 0.948 229 K CB -0.117 31.920 32.500 -0.771 0.000 0.728 229 K HN 0.575 nan 8.250 nan 0.000 0.448 230 Y N 1.058 121.140 120.300 -0.364 0.000 2.618 230 Y HA 0.189 4.739 4.550 0.000 0.000 0.326 230 Y C 0.202 175.893 175.900 -0.348 0.000 1.168 230 Y CA -1.439 56.453 58.100 -0.348 0.000 1.269 230 Y CB 0.464 38.740 38.460 -0.308 0.000 1.388 230 Y HN -0.158 nan 8.280 nan 0.000 0.528 231 N N -0.376 118.098 118.700 -0.377 0.000 2.513 231 N HA 0.348 5.088 4.740 0.000 0.000 0.268 231 N C -1.505 173.791 175.510 -0.357 0.000 1.180 231 N CA -0.039 52.639 53.050 -0.619 0.000 0.948 231 N CB 0.694 38.194 38.487 -1.646 0.000 1.083 231 N HN 0.208 nan 8.380 nan 0.000 0.455 232 V N 2.232 122.088 119.914 -0.098 0.000 2.383 232 V HA 0.140 4.260 4.120 0.000 0.000 0.264 232 V C -0.182 175.923 176.094 0.019 0.000 1.001 232 V CA -0.695 61.602 62.300 -0.004 0.000 0.828 232 V CB 0.630 32.422 31.823 -0.052 0.000 1.069 232 V HN 0.583 nan 8.190 nan 0.000 0.451 233 K N 4.097 124.622 120.400 0.208 0.000 2.378 233 K HA 0.231 4.551 4.320 0.000 0.000 0.288 233 K C 0.268 176.890 176.600 0.037 0.000 1.057 233 K CA 0.022 56.407 56.287 0.164 0.000 0.971 233 K CB 0.127 32.716 32.500 0.148 0.000 0.975 233 K HN 0.607 nan 8.250 nan 0.000 0.475 234 H N 3.867 123.017 119.070 0.134 0.000 2.505 234 H HA 0.194 4.750 4.556 0.000 0.000 0.355 234 H C 0.481 175.865 175.328 0.094 0.000 1.179 234 H CA -0.023 56.088 56.048 0.105 0.000 1.343 234 H CB 1.265 31.077 29.762 0.083 0.000 1.501 234 H HN 0.548 nan 8.280 nan 0.000 0.569 235 L N 0.542 121.883 121.223 0.197 0.000 3.195 235 L HA 0.071 4.411 4.340 0.000 0.000 0.290 235 L C 1.772 178.706 176.870 0.107 0.000 1.092 235 L CA 0.020 54.938 54.840 0.130 0.000 1.094 235 L CB -0.183 41.934 42.059 0.097 0.000 1.743 235 L HN 0.353 nan 8.230 nan 0.000 0.579 236 N N 1.043 119.810 118.700 0.112 0.000 2.030 236 N HA -0.024 4.716 4.740 0.000 0.000 0.194 236 N C 0.211 175.764 175.510 0.072 0.000 1.074 236 N CA 1.485 54.587 53.050 0.086 0.000 0.860 236 N CB 0.214 38.755 38.487 0.088 0.000 1.055 236 N HN 0.066 nan 8.380 nan 0.000 0.429 237 K N -1.141 119.299 120.400 0.066 0.000 2.435 237 K HA 0.654 4.974 4.320 0.000 0.000 0.251 237 K C -0.803 175.816 176.600 0.032 0.000 0.954 237 K CA -0.659 55.656 56.287 0.046 0.000 0.820 237 K CB 2.061 34.582 32.500 0.035 0.000 1.292 237 K HN 0.169 nan 8.250 nan 0.000 0.436 251 G N -1.504 107.327 108.800 0.052 0.000 2.535 251 G HA2 0.534 4.494 3.960 0.000 0.000 0.662 251 G HA3 0.534 4.494 3.960 0.000 0.000 0.662 251 G C -0.901 174.046 174.900 0.077 0.000 1.417 251 G CA 0.225 45.361 45.100 0.059 0.000 0.866 251 G HN 1.496 nan 8.290 nan 0.000 0.647 252 T N 1.236 115.848 114.554 0.097 0.000 2.890 252 T HA 0.501 4.851 4.350 0.000 0.000 0.295 252 T C -1.076 173.690 174.700 0.111 0.000 0.993 252 T CA -0.455 61.725 62.100 0.134 0.000 0.979 252 T CB 1.791 70.781 68.868 0.202 0.000 0.967 252 T HN 0.640 nan 8.240 nan 0.000 0.441 253 D N 2.923 123.388 120.400 0.109 0.000 2.499 253 D HA 0.136 4.776 4.640 0.000 0.000 0.225 253 D C 0.038 176.395 176.300 0.095 0.000 1.124 253 D CA -0.352 53.724 54.000 0.127 0.000 0.938 253 D CB 0.509 41.405 40.800 0.159 0.000 1.014 253 D HN 0.399 nan 8.370 nan 0.000 0.517 254 E N 1.984 122.232 120.200 0.080 0.000 2.316 254 E HA 0.337 4.687 4.350 0.000 0.000 0.275 254 E C -0.245 176.385 176.600 0.050 0.000 1.029 254 E CA -0.459 55.959 56.400 0.030 0.000 0.871 254 E CB 1.151 30.886 29.700 0.058 0.000 1.022 254 E HN 0.373 nan 8.360 nan 0.000 0.418 255 V N 1.942 121.853 119.914 -0.004 0.000 3.160 255 V HA 0.529 4.649 4.120 0.000 0.000 0.310 255 V C -1.643 174.523 176.094 0.121 0.000 1.181 255 V CA -0.945 61.353 62.300 -0.004 0.000 1.047 255 V CB 1.783 33.507 31.823 -0.164 0.000 1.068 255 V HN 0.628 nan 8.190 nan 0.000 0.441 256 Y N 2.196 122.501 120.300 0.008 0.000 2.363 256 Y HA 0.735 5.285 4.550 0.000 0.000 0.325 256 Y C -0.639 175.430 175.900 0.281 0.000 0.984 256 Y CA -1.618 56.550 58.100 0.113 0.000 1.248 256 Y CB 1.089 39.573 38.460 0.041 0.000 1.116 256 Y HN 0.713 nan 8.280 nan 0.000 0.470 257 I N 8.371 128.994 120.570 0.088 0.000 2.331 257 I HA 0.398 4.568 4.170 0.000 0.000 0.292 257 I C -0.903 175.313 176.117 0.166 0.000 0.998 257 I CA -0.571 60.815 61.300 0.144 0.000 1.267 257 I CB 0.493 38.619 38.000 0.210 0.000 1.386 257 I HN 0.491 nan 8.210 nan 0.000 0.476 258 F N 3.814 123.693 119.950 -0.118 0.000 2.668 258 F HA 0.612 5.139 4.527 0.000 0.000 0.309 258 F C -0.903 174.853 175.800 -0.074 0.000 1.117 258 F CA -1.538 56.420 58.000 -0.069 0.000 0.951 258 F CB 0.574 39.388 39.000 -0.310 0.000 1.323 258 F HN 0.490 nan 8.300 nan 0.000 0.451 259 N N 0.000 118.530 118.700 -0.283 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 52.900 53.050 -0.251 0.000 0.885 259 N CB 0.000 38.211 38.487 -0.460 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667