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 1yfj_1_A 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 NVKHLNKKYV FNIYHSKEKN 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 L N 1.854 122.948 121.223 -0.215 0.000 2.456 2 L HA 0.517 4.857 4.340 0.000 0.000 0.272 2 L C 0.925 177.857 176.870 0.104 0.000 1.189 2 L CA -0.047 54.731 54.840 -0.105 0.000 0.846 2 L CB 0.295 42.214 42.059 -0.234 0.000 1.111 2 L HN 0.868 nan 8.230 nan 0.000 0.475 3 G N 0.812 109.682 108.800 0.116 0.000 2.437 3 G HA2 0.460 4.420 3.960 0.000 0.000 0.319 3 G HA3 0.460 4.420 3.960 0.000 0.000 0.319 3 G C 0.702 175.712 174.900 0.184 0.000 1.158 3 G CA 0.021 45.202 45.100 0.134 0.000 0.899 3 G HN 0.812 nan 8.290 nan 0.000 0.502 4 A N 0.551 123.472 122.820 0.168 0.000 1.972 4 A HA 0.221 4.541 4.320 0.000 0.000 0.219 4 A C 1.148 178.881 177.584 0.247 0.000 1.169 4 A CA 1.670 53.829 52.037 0.203 0.000 0.635 4 A CB -0.734 18.304 19.000 0.063 0.000 0.810 4 A HN 1.158 nan 8.150 nan 0.000 0.446 5 I N -6.375 114.327 120.570 0.220 0.000 3.102 5 I HA 0.735 4.905 4.170 0.000 0.000 0.310 5 I C -0.120 176.174 176.117 0.293 0.000 1.246 5 I CA -1.235 60.219 61.300 0.257 0.000 0.979 5 I CB 1.718 39.751 38.000 0.054 0.000 1.267 5 I HN 0.027 nan 8.210 nan 0.000 0.451 6 A N 2.255 125.278 122.820 0.340 0.000 2.445 6 A HA 0.554 4.874 4.320 0.000 0.000 0.242 6 A C -1.211 176.595 177.584 0.369 0.000 1.075 6 A CA 0.498 52.703 52.037 0.280 0.000 0.777 6 A CB 0.010 19.136 19.000 0.211 0.000 1.013 6 A HN 0.780 nan 8.150 nan 0.000 0.493 7 Y N -0.055 120.325 120.300 0.133 0.000 2.376 7 Y HA 0.264 4.814 4.550 0.000 0.000 0.321 7 Y C 0.187 176.168 175.900 0.136 0.000 1.189 7 Y CA -0.208 57.978 58.100 0.144 0.000 1.069 7 Y CB 1.575 40.122 38.460 0.144 0.000 1.292 7 Y HN 0.710 nan 8.280 nan 0.000 0.430 8 T N 4.345 118.871 114.554 -0.046 0.000 2.831 8 T HA 0.364 4.714 4.350 0.000 0.000 0.291 8 T C 0.952 175.762 174.700 0.182 0.000 0.981 8 T CA 2.034 64.136 62.100 0.004 0.000 1.174 8 T CB -0.093 68.685 68.868 -0.149 0.000 0.929 8 T HN 1.259 nan 8.240 nan 0.000 0.532 9 G N 3.751 112.648 108.800 0.161 0.000 2.157 9 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 9 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 9 G C 0.123 175.147 174.900 0.206 0.000 0.979 9 G CA 0.006 45.211 45.100 0.175 0.000 0.650 9 G HN 1.016 nan 8.290 nan 0.000 0.529 10 N N -0.517 118.329 118.700 0.244 0.000 2.340 10 N HA 0.428 5.168 4.740 0.000 0.000 0.236 10 N C 0.672 176.275 175.510 0.154 0.000 1.296 10 N CA 0.056 53.231 53.050 0.208 0.000 0.896 10 N CB 0.528 39.140 38.487 0.209 0.000 1.127 10 N HN -0.015 nan 8.380 nan 0.000 0.442 11 K N 0.425 120.904 120.400 0.132 0.000 2.593 11 K HA 0.100 4.420 4.320 0.000 0.000 0.208 11 K C 0.675 177.312 176.600 0.063 0.000 1.051 11 K CA -0.025 56.329 56.287 0.111 0.000 1.111 11 K CB 0.078 32.658 32.500 0.133 0.000 0.849 11 K HN 0.649 nan 8.250 nan 0.000 0.479 12 Q N 0.354 120.192 119.800 0.062 0.000 2.014 12 Q HA -0.178 4.162 4.340 0.000 0.000 0.207 12 Q C 1.919 177.927 176.000 0.012 0.000 0.993 12 Q CA 2.443 58.266 55.803 0.033 0.000 0.850 12 Q CB -0.148 28.614 28.738 0.040 0.000 0.916 12 Q HN 0.367 nan 8.270 nan 0.000 0.417 13 S N 0.096 115.810 115.700 0.024 0.000 2.453 13 S HA -0.031 4.439 4.470 0.000 0.000 0.231 13 S C 1.828 176.429 174.600 0.002 0.000 1.005 13 S CA 0.635 58.843 58.200 0.012 0.000 0.949 13 S CB -0.170 63.046 63.200 0.026 0.000 0.774 13 S HN 0.278 nan 8.310 nan 0.000 0.510 14 L N 0.021 121.249 121.223 0.009 0.000 2.477 14 L HA 0.250 4.590 4.340 0.000 0.000 0.220 14 L C 2.217 179.047 176.870 -0.066 0.000 1.106 14 L CA 0.041 54.874 54.840 -0.011 0.000 0.851 14 L CB -0.373 41.701 42.059 0.024 0.000 0.994 14 L HN 0.274 nan 8.230 nan 0.000 0.462 15 L N 1.419 122.603 121.223 -0.066 0.000 2.021 15 L HA -0.163 4.177 4.340 0.000 0.000 0.215 15 L C -0.430 176.326 176.870 -0.190 0.000 1.074 15 L CA 2.414 57.180 54.840 -0.122 0.000 0.760 15 L CB -1.330 40.682 42.059 -0.079 0.000 0.889 15 L HN 0.101 nan 8.230 nan 0.000 0.433 16 P HA -0.192 nan 4.420 nan 0.000 0.215 16 P C 1.463 178.630 177.300 -0.222 0.000 1.157 16 P CA 1.398 64.399 63.100 -0.165 0.000 0.868 16 P CB 0.056 31.690 31.700 -0.110 0.000 0.788 17 E N -0.100 119.991 120.200 -0.182 0.000 2.085 17 E HA -0.168 4.182 4.350 0.000 0.000 0.194 17 E C 1.886 178.305 176.600 -0.301 0.000 0.994 17 E CA 1.298 57.587 56.400 -0.185 0.000 0.801 17 E CB -1.228 28.424 29.700 -0.080 0.000 0.743 17 E HN 0.106 nan 8.360 nan 0.000 0.453 18 L N 0.232 121.216 121.223 -0.399 0.000 2.017 18 L HA -0.173 4.167 4.340 0.000 0.000 0.208 18 L C 2.502 178.643 176.870 -1.215 0.000 1.073 18 L CA 1.683 56.073 54.840 -0.749 0.000 0.745 18 L CB -0.458 41.212 42.059 -0.647 0.000 0.894 18 L HN 0.081 nan 8.230 nan 0.000 0.432 19 K N -0.397 119.394 120.400 -1.015 0.000 2.281 19 K HA -0.147 4.173 4.320 0.000 0.000 0.203 19 K C 2.273 178.518 176.600 -0.591 0.000 1.046 19 K CA 1.234 56.976 56.287 -0.908 0.000 0.938 19 K CB -0.172 32.100 32.500 -0.381 0.000 0.737 19 K HN 0.164 nan 8.250 nan 0.000 0.458 20 S N 0.167 115.538 115.700 -0.549 0.000 2.368 20 S HA -0.125 4.345 4.470 0.000 0.000 0.225 20 S C 1.519 175.801 174.600 -0.529 0.000 1.030 20 S CA 0.971 58.868 58.200 -0.505 0.000 0.999 20 S CB -0.200 62.632 63.200 -0.612 0.000 0.844 20 S HN 0.399 nan 8.310 nan 0.000 0.459 21 H N -0.876 117.940 119.070 -0.422 0.000 2.548 21 H HA 0.184 4.740 4.556 0.000 0.000 0.265 21 H C -0.025 175.209 175.328 -0.157 0.000 0.969 21 H CA 0.068 55.902 56.048 -0.356 0.000 1.155 21 H CB -0.101 29.304 29.762 -0.594 0.000 1.394 21 H HN 0.269 nan 8.280 nan 0.000 0.570 22 F N 2.908 122.756 119.950 -0.169 0.000 2.496 22 F HA 0.155 4.682 4.527 0.000 0.000 0.344 22 F C -1.243 174.385 175.800 -0.287 0.000 1.155 22 F CA -2.531 55.275 58.000 -0.323 0.000 1.302 22 F CB -0.105 38.768 39.000 -0.211 0.000 1.159 22 F HN 0.079 nan 8.300 nan 0.000 0.595 23 P HA 0.450 nan 4.420 nan 0.000 0.307 23 P C -1.014 176.278 177.300 -0.013 0.000 1.307 23 P CA -0.592 62.453 63.100 -0.091 0.000 0.814 23 P CB 0.731 32.376 31.700 -0.093 0.000 1.311 24 K N -0.630 119.759 120.400 -0.019 0.000 2.107 24 K HA 0.595 4.915 4.320 0.000 0.000 0.251 24 K C -0.280 176.320 176.600 0.001 0.000 1.012 24 K CA 0.038 56.252 56.287 -0.121 0.000 0.920 24 K CB -0.202 32.233 32.500 -0.109 0.000 1.033 24 K HN 0.798 nan 8.250 nan 0.000 0.478 25 Y N -3.251 117.079 120.300 0.050 0.000 2.702 25 Y HA 0.366 4.916 4.550 0.000 0.000 0.336 25 Y C 0.359 176.305 175.900 0.077 0.000 1.203 25 Y CA -1.174 56.977 58.100 0.084 0.000 1.072 25 Y CB 0.660 39.211 38.460 0.153 0.000 1.327 25 Y HN 0.576 nan 8.280 nan 0.000 0.456 26 N N 0.073 118.945 118.700 0.286 0.000 2.409 26 N HA 0.144 4.884 4.740 0.000 0.000 0.174 26 N C -0.270 175.408 175.510 0.280 0.000 1.037 26 N CA 0.094 53.258 53.050 0.190 0.000 0.898 26 N CB 0.603 39.162 38.487 0.120 0.000 1.010 26 N HN 0.511 nan 8.380 nan 0.000 0.445 27 R N 0.187 120.915 120.500 0.380 0.000 2.604 27 R HA 0.235 4.575 4.340 0.000 0.000 0.270 27 R C -2.136 174.233 176.300 0.115 0.000 1.052 27 R CA -0.576 55.679 56.100 0.258 0.000 0.902 27 R CB 1.106 31.472 30.300 0.110 0.000 1.233 27 R HN -0.113 nan 8.270 nan 0.000 0.455 28 F N 4.770 124.602 119.950 -0.198 0.000 2.388 28 F HA 0.442 4.969 4.527 0.000 0.000 0.358 28 F C -1.040 174.600 175.800 -0.266 0.000 1.122 28 F CA -0.539 57.172 58.000 -0.481 0.000 1.056 28 F CB 1.468 40.110 39.000 -0.596 0.000 1.155 28 F HN 0.141 nan 8.300 nan 0.000 0.461 29 V N 5.678 125.330 119.914 -0.437 0.000 2.311 29 V HA 0.163 4.283 4.120 0.000 0.000 0.275 29 V C -0.548 175.379 176.094 -0.277 0.000 1.022 29 V CA -0.671 61.480 62.300 -0.249 0.000 0.830 29 V CB 1.057 32.739 31.823 -0.234 0.000 1.012 29 V HN 0.576 nan 8.190 nan 0.000 0.452 30 D N 4.228 124.646 120.400 0.030 0.000 2.494 30 D HA 0.178 4.818 4.640 0.000 0.000 0.217 30 D C 0.799 177.132 176.300 0.056 0.000 1.153 30 D CA -0.347 53.755 54.000 0.170 0.000 0.954 30 D CB 1.236 42.221 40.800 0.309 0.000 1.034 30 D HN 0.317 nan 8.370 nan 0.000 0.518 31 L N 2.772 123.990 121.223 -0.009 0.000 2.191 31 L HA 0.052 4.392 4.340 0.000 0.000 0.212 31 L C 0.373 177.034 176.870 -0.349 0.000 1.103 31 L CA 1.251 56.002 54.840 -0.149 0.000 0.769 31 L CB -0.226 41.745 42.059 -0.146 0.000 0.908 31 L HN 0.297 nan 8.230 nan 0.000 0.438 32 F N -1.964 117.925 119.950 -0.101 0.000 2.564 32 F HA 0.198 4.725 4.527 0.000 0.000 0.329 32 F C 1.529 177.276 175.800 -0.087 0.000 1.458 32 F CA -0.877 57.040 58.000 -0.139 0.000 1.117 32 F CB -0.662 38.180 39.000 -0.262 0.000 1.383 32 F HN 0.028 nan 8.300 nan 0.000 0.571 33 C N -1.039 118.315 119.300 0.090 0.000 2.410 33 C HA 0.228 4.688 4.460 0.000 0.000 0.281 33 C C 2.151 177.125 174.990 -0.027 0.000 1.318 33 C CA 0.376 59.441 59.018 0.078 0.000 1.776 33 C CB -1.310 26.484 27.740 0.090 0.000 1.942 33 C HN 0.959 nan 8.230 nan 0.000 0.508 34 G N 1.096 109.836 108.800 -0.101 0.000 2.651 34 G HA2 -0.162 3.798 3.960 0.000 0.000 0.315 34 G HA3 -0.162 3.798 3.960 0.000 0.000 0.315 34 G C 1.021 175.527 174.900 -0.657 0.000 1.258 34 G CA 0.821 45.637 45.100 -0.473 0.000 1.002 34 G HN 1.415 nan 8.290 nan 0.000 0.551 35 G N -0.714 107.448 108.800 -1.063 0.000 2.776 35 G HA2 0.397 4.357 3.960 0.000 0.000 0.209 35 G HA3 0.397 4.357 3.960 0.000 0.000 0.209 35 G C 0.979 175.790 174.900 -0.149 0.000 1.145 35 G CA 0.996 45.794 45.100 -0.502 0.000 0.791 35 G HN 1.705 nan 8.290 nan 0.000 0.530 36 L N 0.118 121.252 121.223 -0.148 0.000 4.192 36 L HA -0.260 4.080 4.340 0.000 0.000 0.403 36 L C 2.312 179.164 176.870 -0.029 0.000 1.163 36 L CA 0.284 55.065 54.840 -0.098 0.000 0.937 36 L CB -2.355 39.589 42.059 -0.192 0.000 2.134 36 L HN 0.442 nan 8.230 nan 0.000 0.754 37 S N -1.740 113.960 115.700 -0.001 0.000 2.402 37 S HA -0.060 4.410 4.470 0.000 0.000 0.229 37 S C 1.451 176.053 174.600 0.003 0.000 1.021 37 S CA 1.244 59.463 58.200 0.031 0.000 0.974 37 S CB 0.134 63.367 63.200 0.054 0.000 0.800 37 S HN 0.292 nan 8.310 nan 0.000 0.484 38 V N 1.664 121.574 119.914 -0.006 0.000 2.300 38 V HA -0.052 4.068 4.120 0.000 0.000 0.241 38 V C 2.899 178.898 176.094 -0.159 0.000 1.034 38 V CA 1.907 64.170 62.300 -0.061 0.000 1.021 38 V CB -1.048 30.760 31.823 -0.025 0.000 0.662 38 V HN 0.535 nan 8.190 nan 0.000 0.458 39 S N 0.369 115.991 115.700 -0.130 0.000 2.370 39 S HA -0.147 4.323 4.470 0.000 0.000 0.226 39 S C 1.863 176.318 174.600 -0.242 0.000 1.033 39 S CA 1.533 59.603 58.200 -0.217 0.000 1.011 39 S CB -0.416 62.701 63.200 -0.139 0.000 0.852 39 S HN 0.435 nan 8.310 nan 0.000 0.457 40 L N 1.304 122.425 121.223 -0.170 0.000 2.362 40 L HA -0.002 4.338 4.340 0.000 0.000 0.219 40 L C 0.915 177.676 176.870 -0.182 0.000 1.134 40 L CA 0.729 55.449 54.840 -0.201 0.000 0.807 40 L CB -0.352 41.622 42.059 -0.143 0.000 0.927 40 L HN 0.301 nan 8.230 nan 0.000 0.447 41 N N -0.133 118.485 118.700 -0.136 0.000 2.338 41 N HA 0.137 4.877 4.740 0.000 0.000 0.251 41 N C -0.342 175.080 175.510 -0.146 0.000 1.199 41 N CA 0.178 53.172 53.050 -0.093 0.000 0.879 41 N CB 1.443 39.926 38.487 -0.007 0.000 1.159 41 N HN 0.104 nan 8.380 nan 0.000 0.514 42 V N -2.388 117.371 119.914 -0.259 0.000 3.001 42 V HA 0.532 4.652 4.120 0.000 0.000 0.314 42 V C -0.098 175.888 176.094 -0.179 0.000 1.099 42 V CA -1.170 60.970 62.300 -0.267 0.000 0.989 42 V CB 2.080 33.459 31.823 -0.740 0.000 1.040 42 V HN -0.072 nan 8.190 nan 0.000 0.434 43 N N 1.800 120.496 118.700 -0.006 0.000 2.492 43 N HA 0.307 5.047 4.740 0.000 0.000 0.260 43 N C 0.409 175.977 175.510 0.096 0.000 1.215 43 N CA 0.774 53.840 53.050 0.027 0.000 0.923 43 N CB 1.684 40.186 38.487 0.024 0.000 1.092 43 N HN 1.144 nan 8.380 nan 0.000 0.448 44 G N 1.495 110.309 108.800 0.023 0.000 2.621 44 G HA2 0.258 4.218 3.960 0.000 0.000 0.271 44 G HA3 0.258 4.218 3.960 0.000 0.000 0.271 44 G C -2.184 172.791 174.900 0.123 0.000 1.236 44 G CA -0.640 44.487 45.100 0.044 0.000 0.958 44 G HN 0.384 nan 8.290 nan 0.000 0.512 45 P HA 0.287 nan 4.420 nan 0.000 0.271 45 P C -0.787 176.548 177.300 0.060 0.000 1.216 45 P CA -0.156 62.971 63.100 0.046 0.000 0.776 45 P CB 1.488 33.211 31.700 0.038 0.000 0.881 46 V N 4.031 123.927 119.914 -0.030 0.000 2.555 46 V HA 0.306 4.426 4.120 0.000 0.000 0.302 46 V C 0.061 176.100 176.094 -0.091 0.000 1.038 46 V CA -0.775 61.503 62.300 -0.038 0.000 0.887 46 V CB 1.718 33.456 31.823 -0.142 0.000 0.991 46 V HN 0.436 nan 8.190 nan 0.000 0.434 47 L N 4.728 125.927 121.223 -0.039 0.000 2.295 47 L HA 0.847 5.187 4.340 0.000 0.000 0.281 47 L C 0.231 177.062 176.870 -0.064 0.000 1.018 47 L CA -0.264 54.530 54.840 -0.077 0.000 0.841 47 L CB 0.952 42.984 42.059 -0.046 0.000 1.218 47 L HN 0.739 nan 8.230 nan 0.000 0.424 48 A N 4.384 127.122 122.820 -0.136 0.000 2.260 48 A HA 0.571 4.891 4.320 0.000 0.000 0.312 48 A C -0.409 177.215 177.584 0.066 0.000 1.321 48 A CA -0.434 51.581 52.037 -0.037 0.000 0.928 48 A CB -0.195 18.750 19.000 -0.092 0.000 1.158 48 A HN 0.797 nan 8.150 nan 0.000 0.542 49 N N 1.843 120.563 118.700 0.032 0.000 2.361 49 N HA 0.511 5.251 4.740 0.000 0.000 0.302 49 N C -1.670 173.821 175.510 -0.032 0.000 1.074 49 N CA -0.301 52.750 53.050 0.002 0.000 0.850 49 N CB 1.515 39.957 38.487 -0.076 0.000 1.228 49 N HN 0.589 nan 8.380 nan 0.000 0.491 50 D N 3.137 123.521 120.400 -0.028 0.000 2.927 50 D HA 0.167 4.807 4.640 0.000 0.000 0.219 50 D C 0.461 176.694 176.300 -0.110 0.000 1.248 50 D CA -0.437 53.518 54.000 -0.075 0.000 0.861 50 D CB 1.701 42.502 40.800 0.003 0.000 1.677 50 D HN 0.578 nan 8.370 nan 0.000 0.511 51 I N 1.747 122.199 120.570 -0.198 0.000 2.756 51 I HA -0.128 4.042 4.170 0.000 0.000 0.262 51 I C 0.716 176.688 176.117 -0.242 0.000 1.225 51 I CA 0.970 62.122 61.300 -0.247 0.000 1.472 51 I CB 0.171 37.938 38.000 -0.388 0.000 1.094 51 I HN 0.261 nan 8.210 nan 0.000 0.454 52 Q N 1.523 121.214 119.800 -0.182 0.000 2.664 52 Q HA -0.034 4.306 4.340 0.000 0.000 0.223 52 Q C 0.899 176.884 176.000 -0.025 0.000 1.298 52 Q CA -0.044 55.717 55.803 -0.070 0.000 0.965 52 Q CB 0.612 29.373 28.738 0.039 0.000 1.510 52 Q HN 0.408 nan 8.270 nan 0.000 0.567 53 E N 2.383 122.572 120.200 -0.018 0.000 2.114 53 E HA -0.228 4.122 4.350 0.000 0.000 0.199 53 E C -0.909 175.686 176.600 -0.009 0.000 1.008 53 E CA 1.418 57.815 56.400 -0.006 0.000 0.810 53 E CB -0.180 29.526 29.700 0.010 0.000 0.739 53 E HN 0.468 nan 8.360 nan 0.000 0.456 54 P HA -0.150 nan 4.420 nan 0.000 0.216 54 P C 1.188 178.440 177.300 -0.081 0.000 1.150 54 P CA 1.216 64.339 63.100 0.039 0.000 0.837 54 P CB -0.014 31.766 31.700 0.133 0.000 0.786 55 I N -1.361 119.133 120.570 -0.127 0.000 2.286 55 I HA -0.174 3.996 4.170 0.000 0.000 0.245 55 I C 2.080 177.867 176.117 -0.549 0.000 1.104 55 I CA 0.992 62.084 61.300 -0.346 0.000 1.397 55 I CB -0.482 37.369 38.000 -0.249 0.000 1.072 55 I HN -0.134 nan 8.210 nan 0.000 0.417 56 I N 0.674 121.086 120.570 -0.264 0.000 2.208 56 I HA -0.248 3.922 4.170 0.000 0.000 0.245 56 I C 2.525 178.501 176.117 -0.236 0.000 1.097 56 I CA 1.579 62.777 61.300 -0.170 0.000 1.363 56 I CB -1.210 36.793 38.000 0.006 0.000 1.051 56 I HN 0.282 nan 8.210 nan 0.000 0.413 57 E N -0.029 120.074 120.200 -0.161 0.000 2.150 57 E HA -0.207 4.143 4.350 0.000 0.000 0.193 57 E C 2.118 178.619 176.600 -0.166 0.000 0.985 57 E CA 0.753 57.084 56.400 -0.115 0.000 0.814 57 E CB -0.338 29.338 29.700 -0.040 0.000 0.752 57 E HN 0.503 nan 8.360 nan 0.000 0.466 58 M N -0.437 119.005 119.600 -0.262 0.000 2.175 58 M HA -0.184 4.296 4.480 0.000 0.000 0.264 58 M C 1.597 177.679 176.300 -0.364 0.000 1.063 58 M CA 1.376 56.499 55.300 -0.295 0.000 1.119 58 M CB -0.066 32.312 32.600 -0.371 0.000 1.377 58 M HN -0.005 nan 8.290 nan 0.000 0.415 59 Y N 0.899 120.934 120.300 -0.442 0.000 2.200 59 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 59 Y C 2.292 177.902 175.900 -0.483 0.000 1.137 59 Y CA 1.287 58.994 58.100 -0.655 0.000 1.163 59 Y CB -0.850 37.001 38.460 -1.015 0.000 0.988 59 Y HN 0.229 nan 8.280 nan 0.000 0.518 60 K N -0.332 119.888 120.400 -0.300 0.000 2.152 60 K HA -0.213 4.107 4.320 0.000 0.000 0.206 60 K C 2.221 178.821 176.600 -0.001 0.000 1.048 60 K CA 1.378 57.611 56.287 -0.090 0.000 0.933 60 K CB -0.061 32.416 32.500 -0.038 0.000 0.721 60 K HN 0.009 nan 8.250 nan 0.000 0.447 61 R N 1.294 121.766 120.500 -0.047 0.000 2.093 61 R HA 0.060 4.400 4.340 0.000 0.000 0.224 61 R C 1.852 178.158 176.300 0.010 0.000 1.101 61 R CA 0.991 57.085 56.100 -0.011 0.000 0.979 61 R CB -0.531 29.751 30.300 -0.029 0.000 0.877 61 R HN 0.109 nan 8.270 nan 0.000 0.441 62 L N 0.315 121.505 121.223 -0.056 0.000 2.127 62 L HA -0.182 4.158 4.340 0.000 0.000 0.211 62 L C 2.176 179.166 176.870 0.201 0.000 1.089 62 L CA 1.474 56.294 54.840 -0.033 0.000 0.757 62 L CB -0.469 41.351 42.059 -0.399 0.000 0.899 62 L HN 0.257 nan 8.230 nan 0.000 0.434 63 I N 0.129 120.867 120.570 0.279 0.000 2.236 63 I HA -0.364 3.806 4.170 0.000 0.000 0.249 63 I C 1.213 177.425 176.117 0.158 0.000 1.102 63 I CA 1.726 63.177 61.300 0.252 0.000 1.365 63 I CB -0.299 37.822 38.000 0.202 0.000 1.051 63 I HN 0.413 nan 8.210 nan 0.000 0.420 64 N N -0.187 118.593 118.700 0.134 0.000 2.279 64 N HA 0.129 4.869 4.740 0.000 0.000 0.226 64 N C -0.275 175.314 175.510 0.132 0.000 1.126 64 N CA -0.264 52.854 53.050 0.114 0.000 0.846 64 N CB 0.860 39.398 38.487 0.084 0.000 1.050 64 N HN 0.161 nan 8.380 nan 0.000 0.502 65 V N -2.018 118.008 119.914 0.187 0.000 3.074 65 V HA 0.741 4.861 4.120 0.000 0.000 0.314 65 V C -0.156 176.141 176.094 0.340 0.000 1.117 65 V CA -0.788 61.638 62.300 0.209 0.000 1.014 65 V CB 1.854 33.781 31.823 0.172 0.000 1.057 65 V HN 0.052 nan 8.190 nan 0.000 0.438 66 S N 1.601 117.471 115.700 0.283 0.000 2.648 66 S HA 0.374 4.844 4.470 0.000 0.000 0.305 66 S C 0.465 175.197 174.600 0.221 0.000 1.094 66 S CA -0.422 57.996 58.200 0.364 0.000 0.983 66 S CB 1.522 64.867 63.200 0.241 0.000 1.101 66 S HN 1.186 nan 8.310 nan 0.000 0.514 67 W N 1.363 122.611 121.300 -0.087 0.000 2.341 67 W HA -0.188 4.472 4.660 0.000 0.000 0.283 67 W C 0.922 177.350 176.519 -0.150 0.000 1.215 67 W CA 1.673 58.775 57.345 -0.405 0.000 1.211 67 W CB -0.097 29.211 29.460 -0.254 0.000 1.131 67 W HN 0.829 nan 8.180 nan 0.000 0.552 68 D N 0.307 120.701 120.400 -0.010 0.000 2.183 68 D HA -0.163 4.477 4.640 0.000 0.000 0.203 68 D C 1.237 177.461 176.300 -0.127 0.000 0.969 68 D CA 1.295 55.245 54.000 -0.083 0.000 0.842 68 D CB -0.093 40.721 40.800 0.023 0.000 0.957 68 D HN 0.137 nan 8.370 nan 0.000 0.484 69 D N -0.056 120.299 120.400 -0.074 0.000 2.178 69 D HA -0.102 4.538 4.640 0.000 0.000 0.202 69 D C 2.240 178.468 176.300 -0.119 0.000 0.974 69 D CA 0.342 54.312 54.000 -0.049 0.000 0.841 69 D CB -0.072 40.741 40.800 0.021 0.000 0.953 69 D HN 0.112 nan 8.370 nan 0.000 0.478 70 V N 0.766 120.519 119.914 -0.268 0.000 2.379 70 V HA -0.167 3.953 4.120 0.000 0.000 0.245 70 V C 2.548 178.384 176.094 -0.431 0.000 1.044 70 V CA 1.027 63.105 62.300 -0.368 0.000 1.036 70 V CB -0.439 30.945 31.823 -0.731 0.000 0.664 70 V HN 0.199 nan 8.190 nan 0.000 0.453 71 L N 0.354 121.240 121.223 -0.563 0.000 2.083 71 L HA -0.174 4.166 4.340 0.000 0.000 0.209 71 L C 3.018 179.780 176.870 -0.181 0.000 1.083 71 L CA 1.995 56.604 54.840 -0.385 0.000 0.752 71 L CB -1.050 40.797 42.059 -0.354 0.000 0.899 71 L HN 0.437 nan 8.230 nan 0.000 0.433 72 K N 0.261 120.580 120.400 -0.137 0.000 2.032 72 K HA -0.144 4.176 4.320 0.000 0.000 0.209 72 K C 1.978 178.568 176.600 -0.017 0.000 1.048 72 K CA 2.059 58.310 56.287 -0.059 0.000 0.927 72 K CB -1.495 30.983 32.500 -0.037 0.000 0.712 72 K HN 0.180 nan 8.250 nan 0.000 0.441 73 V N 1.313 121.223 119.914 -0.007 0.000 2.295 73 V HA -0.225 3.895 4.120 0.000 0.000 0.246 73 V C 2.518 178.677 176.094 0.108 0.000 1.049 73 V CA 1.933 64.284 62.300 0.086 0.000 1.024 73 V CB -0.525 31.332 31.823 0.058 0.000 0.648 73 V HN 0.546 nan 8.190 nan 0.000 0.447 74 I N 0.005 120.578 120.570 0.006 0.000 2.264 74 I HA -0.296 3.874 4.170 0.000 0.000 0.248 74 I C 2.596 178.733 176.117 0.033 0.000 1.111 74 I CA 1.936 63.246 61.300 0.017 0.000 1.382 74 I CB -0.432 37.547 38.000 -0.034 0.000 1.060 74 I HN 0.336 nan 8.210 nan 0.000 0.418 75 K N 1.063 121.466 120.400 0.005 0.000 2.031 75 K HA -0.241 4.079 4.320 0.000 0.000 0.205 75 K C 2.229 178.832 176.600 0.005 0.000 1.049 75 K CA 1.397 57.684 56.287 -0.001 0.000 0.939 75 K CB -0.149 32.338 32.500 -0.022 0.000 0.717 75 K HN 0.280 nan 8.250 nan 0.000 0.438 76 Q N -0.622 119.186 119.800 0.012 0.000 2.364 76 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 76 Q C 0.369 176.271 176.000 -0.163 0.000 0.970 76 Q CA 1.284 57.050 55.803 -0.063 0.000 0.888 76 Q CB 0.152 28.852 28.738 -0.063 0.000 0.951 76 Q HN 0.454 nan 8.270 nan 0.000 0.469 77 Y N 0.348 120.614 120.300 -0.056 0.000 2.555 77 Y HA 0.275 4.825 4.550 0.000 0.000 0.259 77 Y C -0.196 175.662 175.900 -0.070 0.000 1.179 77 Y CA -0.313 57.746 58.100 -0.068 0.000 1.230 77 Y CB 0.690 39.097 38.460 -0.089 0.000 1.146 77 Y HN -0.025 nan 8.280 nan 0.000 0.526 78 K N 0.855 121.285 120.400 0.050 0.000 3.213 78 K HA -0.230 4.090 4.320 0.000 0.000 0.266 78 K C -0.614 176.002 176.600 0.027 0.000 0.911 78 K CA 0.346 56.646 56.287 0.022 0.000 0.684 78 K CB -2.000 30.500 32.500 -0.001 0.000 1.402 78 K HN 0.379 nan 8.250 nan 0.000 0.465 79 L N 0.562 121.797 121.223 0.020 0.000 2.417 79 L HA 0.288 4.628 4.340 0.000 0.000 0.268 79 L C 1.024 177.941 176.870 0.079 0.000 1.158 79 L CA 0.005 54.834 54.840 -0.018 0.000 0.819 79 L CB 1.278 43.189 42.059 -0.245 0.000 1.112 79 L HN 0.486 nan 8.230 nan 0.000 0.458 80 S N -0.163 115.627 115.700 0.150 0.000 2.703 80 S HA 0.479 4.949 4.470 0.000 0.000 0.273 80 S C 0.323 175.082 174.600 0.265 0.000 1.178 80 S CA -0.242 58.065 58.200 0.178 0.000 0.838 80 S CB 1.410 64.677 63.200 0.112 0.000 1.178 80 S HN 0.437 nan 8.310 nan 0.000 0.494 81 K N -0.134 120.368 120.400 0.171 0.000 2.442 81 K HA 0.162 4.482 4.320 0.000 0.000 0.198 81 K C 1.552 178.276 176.600 0.206 0.000 1.042 81 K CA 1.732 58.093 56.287 0.123 0.000 0.958 81 K CB -1.352 31.169 32.500 0.036 0.000 0.766 81 K HN 1.134 nan 8.250 nan 0.000 0.474 82 T N -2.415 112.297 114.554 0.263 0.000 3.170 82 T HA 0.146 4.496 4.350 0.000 0.000 0.288 82 T C 0.680 175.516 174.700 0.226 0.000 0.992 82 T CA 0.366 62.639 62.100 0.289 0.000 0.909 82 T CB -0.174 68.782 68.868 0.147 0.000 1.133 82 T HN 0.318 nan 8.240 nan 0.000 0.530 83 S N 1.215 117.023 115.700 0.180 0.000 4.120 83 S HA 0.316 4.786 4.470 0.000 0.000 0.196 83 S C 1.293 175.598 174.600 -0.492 0.000 1.447 83 S CA -0.710 57.448 58.200 -0.070 0.000 0.939 83 S CB 0.882 64.076 63.200 -0.010 0.000 1.496 83 S HN 0.375 nan 8.310 nan 0.000 0.460 84 K N 2.023 122.032 120.400 -0.651 0.000 2.032 84 K HA -0.163 4.157 4.320 0.000 0.000 0.209 84 K C 1.843 178.218 176.600 -0.375 0.000 1.048 84 K CA 1.829 57.569 56.287 -0.911 0.000 0.927 84 K CB -0.295 32.023 32.500 -0.303 0.000 0.712 84 K HN 0.405 nan 8.250 nan 0.000 0.441 85 E N 0.317 120.406 120.200 -0.184 0.000 2.107 85 E HA -0.108 4.242 4.350 0.000 0.000 0.191 85 E C 1.722 178.285 176.600 -0.061 0.000 0.982 85 E CA 1.268 57.620 56.400 -0.081 0.000 0.809 85 E CB -0.032 29.640 29.700 -0.047 0.000 0.756 85 E HN 0.383 nan 8.360 nan 0.000 0.459 86 E N -0.519 119.637 120.200 -0.072 0.000 2.072 86 E HA -0.117 4.233 4.350 0.000 0.000 0.191 86 E C 1.679 178.271 176.600 -0.014 0.000 0.985 86 E CA 0.815 57.205 56.400 -0.016 0.000 0.801 86 E CB -0.422 29.273 29.700 -0.008 0.000 0.750 86 E HN 0.300 nan 8.360 nan 0.000 0.452 87 F N 0.994 120.789 119.950 -0.259 0.000 2.126 87 F HA -0.175 4.352 4.527 0.000 0.000 0.299 87 F C 1.668 177.406 175.800 -0.102 0.000 1.096 87 F CA 1.310 59.176 58.000 -0.223 0.000 1.255 87 F CB -0.170 38.612 39.000 -0.364 0.000 0.997 87 F HN -0.041 nan 8.300 nan 0.000 0.479 88 L N 0.117 121.276 121.223 -0.106 0.000 2.079 88 L HA -0.233 4.107 4.340 0.000 0.000 0.210 88 L C 2.664 179.450 176.870 -0.140 0.000 1.081 88 L CA 1.310 56.067 54.840 -0.138 0.000 0.752 88 L CB -0.836 41.221 42.059 -0.004 0.000 0.896 88 L HN 0.061 nan 8.230 nan 0.000 0.433 89 K N 0.485 120.845 120.400 -0.067 0.000 2.026 89 K HA -0.186 4.134 4.320 0.000 0.000 0.208 89 K C 2.121 178.730 176.600 0.014 0.000 1.048 89 K CA 1.470 57.766 56.287 0.014 0.000 0.929 89 K CB -0.477 32.078 32.500 0.092 0.000 0.713 89 K HN 0.122 nan 8.250 nan 0.000 0.439 90 L N 1.508 122.660 121.223 -0.118 0.000 2.046 90 L HA -0.133 4.207 4.340 0.000 0.000 0.208 90 L C 2.558 179.242 176.870 -0.309 0.000 1.077 90 L CA 1.714 56.315 54.840 -0.399 0.000 0.747 90 L CB -0.501 41.164 42.059 -0.656 0.000 0.896 90 L HN 0.110 nan 8.230 nan 0.000 0.432 91 R N -0.391 119.880 120.500 -0.382 0.000 2.083 91 R HA -0.198 4.142 4.340 0.000 0.000 0.237 91 R C 2.197 178.460 176.300 -0.061 0.000 1.137 91 R CA 2.058 57.996 56.100 -0.269 0.000 0.951 91 R CB -0.253 29.842 30.300 -0.343 0.000 0.851 91 R HN 0.535 nan 8.270 nan 0.000 0.434 92 E N -0.075 120.091 120.200 -0.058 0.000 2.110 92 E HA -0.191 4.159 4.350 0.000 0.000 0.193 92 E C 1.618 178.212 176.600 -0.010 0.000 0.988 92 E CA 1.392 57.785 56.400 -0.013 0.000 0.804 92 E CB -0.041 29.654 29.700 -0.008 0.000 0.745 92 E HN 0.419 nan 8.360 nan 0.000 0.458 93 D N 0.044 120.446 120.400 0.003 0.000 2.117 93 D HA -0.168 4.472 4.640 0.000 0.000 0.198 93 D C 1.730 178.015 176.300 -0.025 0.000 0.982 93 D CA 0.881 54.892 54.000 0.018 0.000 0.828 93 D CB -0.406 40.458 40.800 0.107 0.000 0.967 93 D HN 0.203 nan 8.370 nan 0.000 0.464 94 Y N 1.997 122.228 120.300 -0.114 0.000 2.224 94 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 94 Y C 1.721 177.592 175.900 -0.049 0.000 1.146 94 Y CA 1.435 59.469 58.100 -0.110 0.000 1.182 94 Y CB -0.263 38.077 38.460 -0.200 0.000 0.983 94 Y HN -0.115 nan 8.280 nan 0.000 0.524 95 N N 0.683 119.283 118.700 -0.166 0.000 2.309 95 N HA -0.147 4.593 4.740 0.000 0.000 0.182 95 N C 1.603 176.998 175.510 -0.191 0.000 1.018 95 N CA 1.802 54.747 53.050 -0.175 0.000 0.876 95 N CB -0.278 38.218 38.487 0.015 0.000 0.972 95 N HN 0.687 nan 8.380 nan 0.000 0.434 96 K N -0.451 119.860 120.400 -0.147 0.000 2.242 96 K HA 0.091 4.411 4.320 0.000 0.000 0.200 96 K C 1.648 178.167 176.600 -0.136 0.000 1.050 96 K CA 1.137 57.357 56.287 -0.111 0.000 0.981 96 K CB -0.172 32.292 32.500 -0.060 0.000 0.795 96 K HN 0.095 nan 8.250 nan 0.000 0.477 97 T N -1.706 112.748 114.554 -0.166 0.000 3.044 97 T HA 0.134 4.484 4.350 0.000 0.000 0.255 97 T C 0.750 175.325 174.700 -0.207 0.000 1.073 97 T CA -0.343 61.673 62.100 -0.140 0.000 1.125 97 T CB 0.029 68.849 68.868 -0.080 0.000 0.908 97 T HN 0.106 nan 8.240 nan 0.000 0.480 98 R N 1.322 121.559 120.500 -0.438 0.000 3.770 98 R HA -0.124 4.216 4.340 0.000 0.000 0.305 98 R C -0.601 175.591 176.300 -0.180 0.000 1.184 98 R CA 0.851 56.615 56.100 -0.560 0.000 0.823 98 R CB -2.852 27.273 30.300 -0.292 0.000 1.285 98 R HN 0.677 nan 8.270 nan 0.000 0.499 99 D N 0.762 121.127 120.400 -0.058 0.000 2.358 99 D HA 0.164 4.804 4.640 0.000 0.000 0.258 99 D C -1.244 175.201 176.300 0.242 0.000 1.223 99 D CA -2.168 51.882 54.000 0.083 0.000 0.886 99 D CB 1.017 41.856 40.800 0.065 0.000 1.120 99 D HN -0.023 nan 8.370 nan 0.000 0.482 100 P HA -0.146 nan 4.420 nan 0.000 0.219 100 P C 1.450 178.788 177.300 0.062 0.000 1.146 100 P CA 0.360 63.533 63.100 0.120 0.000 0.808 100 P CB 0.161 31.877 31.700 0.026 0.000 0.779 101 L N -0.916 120.353 121.223 0.077 0.000 2.083 101 L HA -0.148 4.192 4.340 0.000 0.000 0.209 101 L C 2.016 178.942 176.870 0.093 0.000 1.083 101 L CA 1.788 56.684 54.840 0.093 0.000 0.752 101 L CB -1.287 40.822 42.059 0.083 0.000 0.899 101 L HN -0.088 nan 8.230 nan 0.000 0.433 102 L N -1.509 119.751 121.223 0.062 0.000 2.056 102 L HA -0.183 4.157 4.340 0.000 0.000 0.207 102 L C 2.468 179.208 176.870 -0.217 0.000 1.078 102 L CA 0.922 55.743 54.840 -0.032 0.000 0.749 102 L CB -0.815 41.285 42.059 0.067 0.000 0.901 102 L HN 0.341 nan 8.230 nan 0.000 0.433 103 L N -0.729 120.270 121.223 -0.373 0.000 2.042 103 L HA -0.280 4.060 4.340 0.000 0.000 0.210 103 L C 2.516 179.183 176.870 -0.338 0.000 1.076 103 L CA 1.838 56.212 54.840 -0.776 0.000 0.749 103 L CB -0.807 40.741 42.059 -0.851 0.000 0.893 103 L HN 0.181 nan 8.230 nan 0.000 0.432 104 Y N -0.590 119.558 120.300 -0.254 0.000 2.181 104 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 104 Y C 2.311 178.209 175.900 -0.003 0.000 1.146 104 Y CA 2.087 60.094 58.100 -0.155 0.000 1.164 104 Y CB -0.554 37.863 38.460 -0.071 0.000 0.982 104 Y HN 0.035 nan 8.280 nan 0.000 0.515 105 V N 0.222 120.139 119.914 0.005 0.000 2.427 105 V HA -0.295 3.825 4.120 0.000 0.000 0.248 105 V C 2.512 178.677 176.094 0.119 0.000 1.051 105 V CA 1.771 64.125 62.300 0.091 0.000 1.048 105 V CB -0.786 31.076 31.823 0.064 0.000 0.666 105 V HN 0.422 nan 8.190 nan 0.000 0.456 106 L N 0.260 121.417 121.223 -0.110 0.000 2.017 106 L HA -0.223 4.117 4.340 0.000 0.000 0.208 106 L C 2.786 179.680 176.870 0.040 0.000 1.073 106 L CA 2.148 56.910 54.840 -0.131 0.000 0.745 106 L CB -0.918 40.671 42.059 -0.784 0.000 0.894 106 L HN 0.588 nan 8.230 nan 0.000 0.432 107 H N -0.198 118.749 119.070 -0.204 0.000 2.390 107 H HA -0.261 4.295 4.556 0.000 0.000 0.298 107 H C 2.068 177.331 175.328 -0.108 0.000 1.106 107 H CA 1.926 57.920 56.048 -0.089 0.000 1.297 107 H CB -0.657 28.976 29.762 -0.214 0.000 1.375 107 H HN 0.245 nan 8.280 nan 0.000 0.509 108 F N 1.339 120.797 119.950 -0.820 0.000 2.250 108 F HA -0.097 4.430 4.527 0.000 0.000 0.301 108 F C 1.958 177.385 175.800 -0.622 0.000 1.077 108 F CA 1.609 59.110 58.000 -0.832 0.000 1.348 108 F CB -0.520 38.026 39.000 -0.755 0.000 1.040 108 F HN 0.397 nan 8.300 nan 0.000 0.509 109 H N -1.883 117.246 119.070 0.099 0.000 2.586 109 H HA 0.326 4.882 4.556 0.000 0.000 0.273 109 H C 1.390 176.664 175.328 -0.089 0.000 0.997 109 H CA 0.144 56.246 56.048 0.091 0.000 1.177 109 H CB -0.186 29.786 29.762 0.350 0.000 1.471 109 H HN 0.091 nan 8.280 nan 0.000 0.538 110 G N -0.447 108.442 108.800 0.149 0.000 2.502 110 G HA2 0.224 4.184 3.960 0.000 0.000 0.305 110 G HA3 0.224 4.184 3.960 0.000 0.000 0.305 110 G C -0.783 174.129 174.900 0.020 0.000 1.190 110 G CA -0.797 44.382 45.100 0.133 0.000 0.933 110 G HN 0.255 nan 8.290 nan 0.000 0.503 111 F N 1.125 121.024 119.950 -0.084 0.000 2.473 111 F HA 0.059 4.586 4.527 0.000 0.000 0.405 111 F C 1.449 177.206 175.800 -0.072 0.000 0.988 111 F CA 1.301 59.241 58.000 -0.100 0.000 1.096 111 F CB -0.016 38.948 39.000 -0.060 0.000 0.944 111 F HN 0.502 nan 8.300 nan 0.000 0.530 112 S N 4.323 119.761 115.700 -0.437 0.000 3.533 112 S HA -0.323 4.147 4.470 0.000 0.000 0.347 112 S C 0.557 175.102 174.600 -0.091 0.000 1.101 112 S CA 0.870 58.895 58.200 -0.291 0.000 1.009 112 S CB -1.535 61.498 63.200 -0.277 0.000 0.916 112 S HN 0.973 nan 8.310 nan 0.000 0.496 113 N N -1.996 116.669 118.700 -0.058 0.000 2.732 113 N HA -0.243 4.497 4.740 0.000 0.000 0.250 113 N C 0.087 175.662 175.510 0.109 0.000 1.097 113 N CA 1.574 54.630 53.050 0.010 0.000 0.812 113 N CB -1.333 37.160 38.487 0.010 0.000 1.148 113 N HN 0.813 nan 8.380 nan 0.000 0.572 114 M N 1.197 120.856 119.600 0.098 0.000 2.245 114 M HA 0.185 4.665 4.480 0.000 0.000 0.344 114 M C -0.070 176.304 176.300 0.124 0.000 1.170 114 M CA 0.428 55.771 55.300 0.071 0.000 1.135 114 M CB 0.397 33.025 32.600 0.045 0.000 1.574 114 M HN 0.081 nan 8.290 nan 0.000 0.452 115 I N 5.696 126.329 120.570 0.104 0.000 2.337 115 I HA 0.339 4.509 4.170 0.000 0.000 0.285 115 I C -0.306 175.805 176.117 -0.010 0.000 1.041 115 I CA -0.344 61.059 61.300 0.172 0.000 1.199 115 I CB 0.846 38.992 38.000 0.244 0.000 1.370 115 I HN 0.708 nan 8.210 nan 0.000 0.470 116 R N 7.399 127.732 120.500 -0.279 0.000 2.343 116 R HA 0.686 5.026 4.340 0.000 0.000 0.320 116 R C -1.304 174.873 176.300 -0.204 0.000 0.956 116 R CA -0.491 55.484 56.100 -0.208 0.000 0.836 116 R CB 1.210 31.365 30.300 -0.243 0.000 1.151 116 R HN 0.561 nan 8.270 nan 0.000 0.450 117 I N 4.952 125.521 120.570 -0.001 0.000 2.447 117 I HA 0.228 4.398 4.170 0.000 0.000 0.287 117 I C -0.291 175.876 176.117 0.083 0.000 1.023 117 I CA -1.138 60.216 61.300 0.089 0.000 1.083 117 I CB 1.764 39.878 38.000 0.190 0.000 1.245 117 I HN 0.733 nan 8.210 nan 0.000 0.434 118 N N 3.480 122.216 118.700 0.060 0.000 2.366 118 N HA 0.170 4.910 4.740 0.000 0.000 0.277 118 N C 0.876 176.429 175.510 0.072 0.000 1.275 118 N CA 0.333 53.409 53.050 0.043 0.000 0.964 118 N CB -0.004 38.494 38.487 0.019 0.000 1.167 118 N HN 0.573 nan 8.380 nan 0.000 0.568 119 D N -0.834 119.598 120.400 0.053 0.000 2.149 119 D HA -0.157 4.483 4.640 0.000 0.000 0.198 119 D C 1.293 177.629 176.300 0.061 0.000 0.990 119 D CA 1.641 55.679 54.000 0.064 0.000 0.839 119 D CB -0.634 40.192 40.800 0.044 0.000 0.948 119 D HN 0.670 nan 8.370 nan 0.000 0.460 120 K N -0.989 119.441 120.400 0.049 0.000 2.525 120 K HA 0.343 4.663 4.320 0.000 0.000 0.192 120 K C 1.539 178.170 176.600 0.052 0.000 1.029 120 K CA 0.438 56.749 56.287 0.041 0.000 1.029 120 K CB 0.372 32.890 32.500 0.030 0.000 0.814 120 K HN 0.450 nan 8.250 nan 0.000 0.503 121 G N 1.664 110.512 108.800 0.079 0.000 2.143 121 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 121 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 121 G C -0.391 174.593 174.900 0.140 0.000 0.991 121 G CA -0.294 44.869 45.100 0.104 0.000 0.689 121 G HN 0.276 nan 8.290 nan 0.000 0.522 122 N N -0.445 118.335 118.700 0.134 0.000 2.492 122 N HA 0.536 5.276 4.740 0.000 0.000 0.289 122 N C -0.576 175.083 175.510 0.250 0.000 1.133 122 N CA -0.531 52.630 53.050 0.186 0.000 0.961 122 N CB 1.129 39.685 38.487 0.116 0.000 1.186 122 N HN 0.144 nan 8.380 nan 0.000 0.493 123 F N 1.512 121.573 119.950 0.185 0.000 2.413 123 F HA 0.165 4.692 4.527 0.000 0.000 0.359 123 F C 1.301 177.156 175.800 0.092 0.000 1.122 123 F CA -0.281 57.800 58.000 0.135 0.000 1.160 123 F CB 0.499 39.571 39.000 0.120 0.000 1.146 123 F HN 0.448 nan 8.300 nan 0.000 0.514 124 T N 0.608 115.009 114.554 -0.255 0.000 3.182 124 T HA 0.162 4.512 4.350 0.000 0.000 0.277 124 T C 0.485 175.061 174.700 -0.208 0.000 1.013 124 T CA -0.241 61.781 62.100 -0.131 0.000 0.900 124 T CB -0.637 68.187 68.868 -0.074 0.000 1.098 124 T HN 0.447 nan 8.240 nan 0.000 0.543 125 T N 5.810 120.031 114.554 -0.554 0.000 2.870 125 T HA 0.311 4.661 4.350 0.000 0.000 0.300 125 T C -2.187 172.647 174.700 0.223 0.000 0.989 125 T CA -0.713 61.240 62.100 -0.244 0.000 1.139 125 T CB 0.948 69.599 68.868 -0.360 0.000 0.920 125 T HN 0.331 nan 8.240 nan 0.000 0.537 126 P HA 0.193 nan 4.420 nan 0.000 0.275 126 P C -0.121 177.366 177.300 0.312 0.000 1.266 126 P CA -0.758 62.528 63.100 0.309 0.000 0.793 126 P CB 0.461 32.214 31.700 0.088 0.000 1.074 127 F N 0.379 120.297 119.950 -0.053 0.000 2.518 127 F HA 0.350 4.877 4.527 0.000 0.000 0.359 127 F C 1.355 177.034 175.800 -0.202 0.000 1.118 127 F CA 0.326 57.970 58.000 -0.593 0.000 1.287 127 F CB 0.116 38.891 39.000 -0.375 0.000 1.132 127 F HN 0.378 nan 8.300 nan 0.000 0.587 128 G N 3.611 111.928 108.800 -0.805 0.000 3.393 128 G HA2 0.079 4.039 3.960 0.000 0.000 0.255 128 G HA3 0.079 4.039 3.960 0.000 0.000 0.255 128 G C 0.250 174.648 174.900 -0.837 0.000 1.097 128 G CA -0.404 44.331 45.100 -0.608 0.000 0.780 128 G HN 0.748 nan 8.290 nan 0.000 0.540 129 K N 0.003 119.452 120.400 -1.585 0.000 3.156 129 K HA -0.233 4.087 4.320 0.000 0.000 0.266 129 K C 0.350 176.622 176.600 -0.547 0.000 0.966 129 K CA 1.058 56.745 56.287 -1.000 0.000 0.719 129 K CB -1.110 31.127 32.500 -0.439 0.000 1.333 129 K HN 0.804 nan 8.250 nan 0.000 0.468 130 R N -2.346 117.844 120.500 -0.518 0.000 2.752 130 R HA 0.647 4.987 4.340 0.000 0.000 0.271 130 R C -0.791 175.459 176.300 -0.084 0.000 1.026 130 R CA -0.950 55.011 56.100 -0.232 0.000 0.901 130 R CB 2.149 32.299 30.300 -0.250 0.000 1.243 130 R HN -0.000 nan 8.270 nan 0.000 0.463 131 T N -0.216 114.276 114.554 -0.104 0.000 2.618 131 T HA 0.491 4.841 4.350 0.000 0.000 0.293 131 T C -0.320 174.211 174.700 -0.283 0.000 1.093 131 T CA -0.900 61.083 62.100 -0.196 0.000 1.061 131 T CB 0.765 69.701 68.868 0.112 0.000 1.498 131 T HN 0.609 nan 8.240 nan 0.000 0.494 132 I N 1.666 122.022 120.570 -0.357 0.000 3.161 132 I HA 0.356 4.526 4.170 0.000 0.000 0.284 132 I C 0.286 176.289 176.117 -0.189 0.000 1.252 132 I CA -0.416 60.625 61.300 -0.430 0.000 1.374 132 I CB 0.018 37.745 38.000 -0.456 0.000 1.359 132 I HN 0.893 nan 8.210 nan 0.000 0.606 133 N N 0.954 119.569 118.700 -0.141 0.000 3.344 133 N HA 0.333 5.073 4.740 0.000 0.000 0.296 133 N C 0.547 176.034 175.510 -0.038 0.000 1.571 133 N CA -0.369 52.645 53.050 -0.061 0.000 0.844 133 N CB 1.176 39.636 38.487 -0.046 0.000 1.718 133 N HN 0.504 nan 8.380 nan 0.000 0.589 134 K N 0.434 120.819 120.400 -0.024 0.000 2.074 134 K HA -0.163 4.157 4.320 0.000 0.000 0.209 134 K C 1.402 177.984 176.600 -0.029 0.000 1.048 134 K CA 2.353 58.625 56.287 -0.024 0.000 0.926 134 K CB -1.614 30.877 32.500 -0.016 0.000 0.713 134 K HN 0.652 nan 8.250 nan 0.000 0.444 135 N N -0.142 118.556 118.700 -0.003 0.000 2.463 135 N HA -0.019 4.721 4.740 0.000 0.000 0.181 135 N C 1.944 177.487 175.510 0.055 0.000 1.078 135 N CA 0.611 53.675 53.050 0.023 0.000 0.902 135 N CB 0.232 38.752 38.487 0.054 0.000 0.970 135 N HN 0.362 nan 8.380 nan 0.000 0.451 136 S N 1.503 117.223 115.700 0.034 0.000 2.354 136 S HA -0.240 4.230 4.470 0.000 0.000 0.219 136 S C 1.871 176.404 174.600 -0.111 0.000 1.035 136 S CA 1.222 59.475 58.200 0.088 0.000 1.037 136 S CB -0.360 62.753 63.200 -0.145 0.000 0.956 136 S HN 0.438 nan 8.310 nan 0.000 0.428 137 E N 1.081 120.950 120.200 -0.552 0.000 2.204 137 E HA -0.153 4.197 4.350 0.000 0.000 0.195 137 E C 1.851 178.283 176.600 -0.280 0.000 0.990 137 E CA 0.910 56.710 56.400 -1.000 0.000 0.821 137 E CB 0.023 28.976 29.700 -1.245 0.000 0.750 137 E HN 0.389 nan 8.360 nan 0.000 0.477 138 K N 0.157 120.483 120.400 -0.124 0.000 1.984 138 K HA -0.119 4.201 4.320 0.000 0.000 0.209 138 K C 2.338 178.987 176.600 0.083 0.000 1.046 138 K CA 1.555 57.831 56.287 -0.019 0.000 0.934 138 K CB -0.096 32.391 32.500 -0.022 0.000 0.717 138 K HN 0.026 nan 8.250 nan 0.000 0.438 139 R N 0.048 120.632 120.500 0.140 0.000 2.091 139 R HA -0.166 4.174 4.340 0.000 0.000 0.238 139 R C 2.222 178.704 176.300 0.303 0.000 1.136 139 R CA 1.732 57.971 56.100 0.232 0.000 0.959 139 R CB -0.498 29.974 30.300 0.287 0.000 0.856 139 R HN 0.186 nan 8.270 nan 0.000 0.437 140 F N 2.189 122.247 119.950 0.179 0.000 2.069 140 F HA -0.241 4.286 4.527 0.000 0.000 0.298 140 F C 1.866 177.779 175.800 0.189 0.000 1.113 140 F CA 1.615 59.748 58.000 0.223 0.000 1.214 140 F CB -0.271 38.798 39.000 0.114 0.000 0.978 140 F HN -0.039 nan 8.300 nan 0.000 0.474 141 N N -0.434 118.319 118.700 0.089 0.000 2.120 141 N HA -0.241 4.499 4.740 0.000 0.000 0.188 141 N C 1.836 177.342 175.510 -0.006 0.000 1.024 141 N CA 1.673 54.721 53.050 -0.003 0.000 0.852 141 N CB -0.866 37.656 38.487 0.058 0.000 1.003 141 N HN 0.450 nan 8.380 nan 0.000 0.424 142 H N -0.283 118.768 119.070 -0.032 0.000 2.421 142 H HA -0.056 4.500 4.556 0.000 0.000 0.298 142 H C 1.768 177.061 175.328 -0.058 0.000 1.087 142 H CA 1.170 57.196 56.048 -0.036 0.000 1.330 142 H CB -0.356 29.407 29.762 0.001 0.000 1.388 142 H HN 0.205 nan 8.280 nan 0.000 0.526 143 F N 1.079 120.941 119.950 -0.147 0.000 2.206 143 F HA -0.040 4.487 4.527 0.000 0.000 0.298 143 F C 1.961 177.595 175.800 -0.276 0.000 1.090 143 F CA 1.153 59.020 58.000 -0.222 0.000 1.323 143 F CB -0.016 38.868 39.000 -0.192 0.000 1.028 143 F HN -0.004 nan 8.300 nan 0.000 0.492 144 K N 0.052 120.261 120.400 -0.317 0.000 2.103 144 K HA -0.139 4.181 4.320 0.000 0.000 0.204 144 K C 1.889 178.300 176.600 -0.314 0.000 1.052 144 K CA 1.359 57.438 56.287 -0.346 0.000 0.945 144 K CB -0.429 31.903 32.500 -0.280 0.000 0.722 144 K HN 0.436 nan 8.250 nan 0.000 0.443 145 Q N 0.311 119.950 119.800 -0.269 0.000 2.436 145 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 145 Q C 0.320 176.138 176.000 -0.303 0.000 0.965 145 Q CA 0.923 56.589 55.803 -0.228 0.000 0.910 145 Q CB 0.078 28.721 28.738 -0.158 0.000 0.980 145 Q HN 0.368 nan 8.270 nan 0.000 0.491 146 N N -1.860 116.581 118.700 -0.431 0.000 2.167 146 N HA 0.043 4.783 4.740 0.000 0.000 0.234 146 N C 0.652 175.881 175.510 -0.467 0.000 1.312 146 N CA -0.026 52.769 53.050 -0.425 0.000 0.861 146 N CB 0.817 39.011 38.487 -0.488 0.000 1.217 146 N HN 0.251 nan 8.380 nan 0.000 0.504 147 C N -1.198 117.742 119.300 -0.600 0.000 2.539 147 C HA 0.192 4.652 4.460 0.000 0.000 0.268 147 C C 1.767 176.550 174.990 -0.346 0.000 1.395 147 C CA -0.273 58.380 59.018 -0.608 0.000 1.757 147 C CB -0.506 26.637 27.740 -0.994 0.000 1.851 147 C HN 0.175 nan 8.230 nan 0.000 0.545 148 D N 2.687 122.924 120.400 -0.271 0.000 2.126 148 D HA -0.199 4.441 4.640 0.000 0.000 0.190 148 D C 2.226 178.426 176.300 -0.167 0.000 1.001 148 D CA 2.230 56.125 54.000 -0.176 0.000 0.841 148 D CB -0.317 40.396 40.800 -0.144 0.000 0.949 148 D HN 0.809 nan 8.370 nan 0.000 0.446 149 K N 0.174 120.461 120.400 -0.189 0.000 2.555 149 K HA 0.003 4.323 4.320 0.000 0.000 0.193 149 K C 0.362 176.839 176.600 -0.206 0.000 1.032 149 K CA 0.427 56.615 56.287 -0.164 0.000 1.004 149 K CB 0.033 32.442 32.500 -0.152 0.000 0.804 149 K HN 0.186 nan 8.250 nan 0.000 0.496 150 I N 2.057 122.448 120.570 -0.299 0.000 2.437 150 I HA 0.252 4.422 4.170 0.000 0.000 0.298 150 I C -0.084 175.759 176.117 -0.456 0.000 0.984 150 I CA -1.117 59.910 61.300 -0.457 0.000 1.214 150 I CB 1.516 39.054 38.000 -0.770 0.000 1.365 150 I HN -0.007 nan 8.210 nan 0.000 0.469 151 I N 5.742 126.066 120.570 -0.411 0.000 2.389 151 I HA 0.335 4.505 4.170 0.000 0.000 0.288 151 I C -0.542 175.397 176.117 -0.298 0.000 0.999 151 I CA -0.336 60.815 61.300 -0.249 0.000 1.129 151 I CB 1.203 39.142 38.000 -0.101 0.000 1.288 151 I HN 0.326 nan 8.210 nan 0.000 0.444 152 F N 3.926 123.893 119.950 0.028 0.000 2.379 152 F HA 0.508 5.035 4.527 0.000 0.000 0.332 152 F C 0.872 176.691 175.800 0.032 0.000 1.096 152 F CA -0.134 57.895 58.000 0.047 0.000 1.105 152 F CB 1.709 40.768 39.000 0.098 0.000 1.189 152 F HN 0.509 nan 8.300 nan 0.000 0.515 153 S N -0.197 115.639 115.700 0.227 0.000 2.570 153 S HA 0.677 5.147 4.470 0.000 0.000 0.270 153 S C -1.006 173.643 174.600 0.081 0.000 1.149 153 S CA -0.802 57.466 58.200 0.114 0.000 0.837 153 S CB 1.549 64.777 63.200 0.047 0.000 1.124 153 S HN 0.758 nan 8.310 nan 0.000 0.465 154 S N 1.608 117.330 115.700 0.037 0.000 2.259 154 S HA 0.647 5.117 4.470 0.000 0.000 0.181 154 S C -0.664 173.921 174.600 -0.025 0.000 1.589 154 S CA -0.693 57.507 58.200 -0.000 0.000 1.234 154 S CB -0.601 62.599 63.200 0.001 0.000 1.119 154 S HN 0.742 nan 8.310 nan 0.000 0.458 155 L N 2.123 123.319 121.223 -0.046 0.000 2.283 155 L HA 0.576 4.916 4.340 0.000 0.000 0.259 155 L C 0.183 177.016 176.870 -0.062 0.000 1.027 155 L CA -1.214 53.601 54.840 -0.042 0.000 0.828 155 L CB 1.397 43.432 42.059 -0.040 0.000 1.380 155 L HN 0.615 nan 8.230 nan 0.000 0.425 156 H N 1.078 120.053 119.070 -0.159 0.000 2.764 156 H HA 0.023 4.579 4.556 0.000 0.000 0.341 156 H C 0.672 175.834 175.328 -0.278 0.000 1.072 156 H CA 0.034 55.960 56.048 -0.204 0.000 1.444 156 H CB 1.199 30.824 29.762 -0.228 0.000 1.458 156 H HN 0.595 nan 8.280 nan 0.000 0.572 157 F N 4.589 124.276 119.950 -0.439 0.000 2.141 157 F HA -0.255 4.272 4.527 0.000 0.000 0.300 157 F C 1.999 177.770 175.800 -0.049 0.000 1.079 157 F CA 1.712 59.495 58.000 -0.362 0.000 1.264 157 F CB -0.373 38.255 39.000 -0.620 0.000 1.011 157 F HN 0.511 nan 8.300 nan 0.000 0.487 158 K N -0.378 119.613 120.400 -0.681 0.000 2.486 158 K HA -0.023 4.297 4.320 0.000 0.000 0.194 158 K C 0.383 176.881 176.600 -0.170 0.000 1.033 158 K CA 1.212 57.280 56.287 -0.365 0.000 1.004 158 K CB -0.348 31.851 32.500 -0.500 0.000 0.798 158 K HN 0.225 nan 8.250 nan 0.000 0.495 159 D N 1.445 121.767 120.400 -0.131 0.000 2.358 159 D HA 0.076 4.716 4.640 0.000 0.000 0.224 159 D C -0.565 175.695 176.300 -0.065 0.000 1.123 159 D CA 0.019 53.958 54.000 -0.101 0.000 0.833 159 D CB 0.693 41.432 40.800 -0.101 0.000 0.946 159 D HN -0.028 nan 8.370 nan 0.000 0.505 160 V N 1.195 121.075 119.914 -0.057 0.000 2.427 160 V HA 0.124 4.244 4.120 0.000 0.000 0.286 160 V C 0.498 176.573 176.094 -0.032 0.000 1.034 160 V CA -0.990 61.283 62.300 -0.044 0.000 0.893 160 V CB 2.136 33.928 31.823 -0.052 0.000 0.982 160 V HN -0.122 nan 8.190 nan 0.000 0.452 161 K N 5.069 125.453 120.400 -0.027 0.000 2.339 161 K HA 0.316 4.636 4.320 0.000 0.000 0.286 161 K C -0.805 175.785 176.600 -0.016 0.000 1.050 161 K CA -0.442 55.834 56.287 -0.018 0.000 0.956 161 K CB 0.419 32.911 32.500 -0.014 0.000 0.990 161 K HN 0.451 nan 8.250 nan 0.000 0.475 162 I N 6.866 127.430 120.570 -0.009 0.000 2.330 162 I HA 0.225 4.395 4.170 0.000 0.000 0.289 162 I C -0.067 176.054 176.117 0.007 0.000 1.001 162 I CA -0.671 60.625 61.300 -0.007 0.000 1.193 162 I CB 0.808 38.806 38.000 -0.004 0.000 1.345 162 I HN 0.561 nan 8.210 nan 0.000 0.461 163 L N 4.633 125.862 121.223 0.010 0.000 2.360 163 L HA 0.429 4.769 4.340 0.000 0.000 0.271 163 L C 0.409 177.301 176.870 0.037 0.000 1.057 163 L CA -0.917 53.936 54.840 0.022 0.000 0.803 163 L CB 0.747 42.819 42.059 0.022 0.000 1.207 163 L HN 0.417 nan 8.230 nan 0.000 0.445 164 D N 1.884 122.309 120.400 0.042 0.000 2.488 164 D HA 0.168 4.808 4.640 0.000 0.000 0.238 164 D C 1.067 177.407 176.300 0.067 0.000 1.138 164 D CA 1.443 55.475 54.000 0.055 0.000 0.873 164 D CB 1.236 42.065 40.800 0.048 0.000 1.183 164 D HN 0.881 nan 8.370 nan 0.000 0.458 165 G N 2.328 111.181 108.800 0.088 0.000 2.176 165 G HA2 -0.218 3.743 3.960 0.000 0.000 0.232 165 G HA3 -0.218 3.743 3.960 0.000 0.000 0.232 165 G C -0.020 174.973 174.900 0.154 0.000 0.986 165 G CA -0.311 44.858 45.100 0.116 0.000 0.643 165 G HN 0.503 nan 8.290 nan 0.000 0.522 166 D N -0.080 120.386 120.400 0.109 0.000 2.304 166 D HA 0.512 5.152 4.640 0.000 0.000 0.250 166 D C -0.258 176.095 176.300 0.090 0.000 1.107 166 D CA -0.098 53.944 54.000 0.069 0.000 0.885 166 D CB 0.873 41.671 40.800 -0.004 0.000 1.192 166 D HN 0.132 nan 8.370 nan 0.000 0.436 167 F N 3.644 123.487 119.950 -0.178 0.000 2.308 167 F HA 0.299 4.826 4.527 0.000 0.000 0.370 167 F C -0.939 174.574 175.800 -0.478 0.000 1.100 167 F CA -1.057 56.778 58.000 -0.276 0.000 1.108 167 F CB 0.492 39.257 39.000 -0.393 0.000 1.293 167 F HN -0.029 nan 8.300 nan 0.000 0.478 168 V N 7.528 126.969 119.914 -0.789 0.000 2.405 168 V HA 0.051 4.171 4.120 0.000 0.000 0.264 168 V C -0.528 174.965 176.094 -1.000 0.000 1.048 168 V CA -0.540 61.301 62.300 -0.764 0.000 0.966 168 V CB -0.185 31.455 31.823 -0.305 0.000 1.015 168 V HN 0.669 nan 8.190 nan 0.000 0.477 169 Y N 5.390 124.998 120.300 -1.154 0.000 2.341 169 Y HA 0.625 5.176 4.550 0.000 0.000 0.340 169 Y C -0.387 175.379 175.900 -0.223 0.000 0.997 169 Y CA -0.714 56.961 58.100 -0.708 0.000 1.149 169 Y CB 1.545 39.625 38.460 -0.632 0.000 1.171 169 Y HN 0.387 nan 8.280 nan 0.000 0.494 170 V N 6.736 126.131 119.914 -0.865 0.000 2.409 170 V HA 0.207 4.327 4.120 0.000 0.000 0.290 170 V C -1.165 174.456 176.094 -0.788 0.000 1.017 170 V CA -0.679 61.264 62.300 -0.595 0.000 0.841 170 V CB 1.497 33.133 31.823 -0.312 0.000 1.003 170 V HN 0.755 nan 8.190 nan 0.000 0.426 171 D N 7.152 127.121 120.400 -0.719 0.000 2.517 171 D HA 0.383 5.023 4.640 0.000 0.000 0.301 171 D C -2.276 173.542 176.300 -0.803 0.000 1.202 171 D CA -1.568 52.131 54.000 -0.502 0.000 0.910 171 D CB 1.510 42.254 40.800 -0.092 0.000 1.021 171 D HN 0.315 nan 8.370 nan 0.000 0.499 172 P HA 0.386 nan 4.420 nan 0.000 0.279 172 P C -2.732 173.826 177.300 -1.236 0.000 1.276 172 P CA -1.636 60.395 63.100 -1.782 0.000 0.801 172 P CB 0.133 30.491 31.700 -2.236 0.000 1.127 173 P HA 0.049 nan 4.420 nan 0.000 0.265 173 P C -0.911 175.910 177.300 -0.799 0.000 1.193 173 P CA 0.743 63.406 63.100 -0.730 0.000 0.765 173 P CB -0.284 31.192 31.700 -0.373 0.000 0.823 174 Y N 1.804 121.925 120.300 -0.298 0.000 2.328 174 Y HA 0.219 4.769 4.550 0.000 0.000 0.337 174 Y C 1.719 177.579 175.900 -0.067 0.000 1.008 174 Y CA -0.808 57.161 58.100 -0.218 0.000 1.129 174 Y CB 0.079 38.444 38.460 -0.158 0.000 1.185 174 Y HN 0.246 nan 8.280 nan 0.000 0.476 175 L N 3.053 124.414 121.223 0.231 0.000 1.991 175 L HA -0.291 4.049 4.340 0.000 0.000 0.221 175 L C 2.046 179.005 176.870 0.149 0.000 1.079 175 L CA 2.040 57.024 54.840 0.240 0.000 0.778 175 L CB -0.475 41.722 42.059 0.231 0.000 0.893 175 L HN 0.756 nan 8.230 nan 0.000 0.437 176 I N -2.010 118.636 120.570 0.126 0.000 3.605 176 I HA 0.045 4.215 4.170 0.000 0.000 0.301 176 I C 0.911 177.091 176.117 0.104 0.000 1.267 176 I CA 0.094 61.463 61.300 0.114 0.000 1.236 176 I CB -0.884 37.183 38.000 0.111 0.000 1.010 176 I HN 0.283 nan 8.210 nan 0.000 0.491 177 T N -1.592 112.991 114.554 0.048 0.000 2.807 177 T HA 0.630 4.980 4.350 0.000 0.000 0.277 177 T C -0.237 174.440 174.700 -0.039 0.000 1.006 177 T CA -0.657 61.404 62.100 -0.064 0.000 1.006 177 T CB 2.137 70.889 68.868 -0.193 0.000 1.274 177 T HN -0.075 nan 8.240 nan 0.000 0.569 178 V N 1.189 121.057 119.914 -0.076 0.000 2.347 178 V HA 0.775 4.895 4.120 0.000 0.000 0.280 178 V C 0.106 176.074 176.094 -0.210 0.000 1.021 178 V CA -0.298 61.947 62.300 -0.092 0.000 0.847 178 V CB 0.147 31.953 31.823 -0.030 0.000 0.990 178 V HN 1.341 nan 8.190 nan 0.000 0.444 179 A N 3.113 125.744 122.820 -0.315 0.000 2.589 179 A HA 0.546 4.866 4.320 0.000 0.000 0.296 179 A C 0.321 177.617 177.584 -0.480 0.000 1.062 179 A CA -0.260 51.433 52.037 -0.574 0.000 0.686 179 A CB 1.554 19.794 19.000 -1.268 0.000 1.282 179 A HN 0.717 nan 8.150 nan 0.000 0.404 180 D N 0.134 120.289 120.400 -0.409 0.000 2.178 180 D HA -0.209 4.431 4.640 0.000 0.000 0.201 180 D C 1.260 177.457 176.300 -0.172 0.000 0.980 180 D CA 2.610 56.468 54.000 -0.235 0.000 0.842 180 D CB -0.214 40.494 40.800 -0.153 0.000 0.948 180 D HN 0.706 nan 8.370 nan 0.000 0.472 181 Y N -1.004 119.287 120.300 -0.014 0.000 2.680 181 Y HA 0.169 4.719 4.550 0.000 0.000 0.303 181 Y C 1.403 177.368 175.900 0.109 0.000 1.166 181 Y CA 0.201 58.377 58.100 0.127 0.000 1.344 181 Y CB -1.221 37.383 38.460 0.239 0.000 1.002 181 Y HN -0.132 nan 8.280 nan 0.000 0.537 182 N N 1.737 120.456 118.700 0.032 0.000 2.453 182 N HA -0.142 4.598 4.740 0.000 0.000 0.183 182 N C 1.606 177.184 175.510 0.114 0.000 1.041 182 N CA 1.385 54.502 53.050 0.112 0.000 0.900 182 N CB -0.235 38.246 38.487 -0.010 0.000 0.961 182 N HN 0.750 nan 8.380 nan 0.000 0.443 183 K N -0.574 119.783 120.400 -0.072 0.000 2.362 183 K HA -0.055 4.265 4.320 0.000 0.000 0.200 183 K C 0.459 176.972 176.600 -0.145 0.000 1.046 183 K CA 0.913 57.096 56.287 -0.174 0.000 0.952 183 K CB -0.280 32.009 32.500 -0.353 0.000 0.753 183 K HN 0.057 nan 8.250 nan 0.000 0.466 184 F N 0.080 120.181 119.950 0.252 0.000 2.765 184 F HA 0.272 4.799 4.527 0.000 0.000 0.302 184 F C 0.719 176.768 175.800 0.415 0.000 1.111 184 F CA -0.485 57.691 58.000 0.294 0.000 1.359 184 F CB 0.022 39.214 39.000 0.321 0.000 1.097 184 F HN 0.130 nan 8.300 nan 0.000 0.577 185 W N 0.490 121.919 121.300 0.215 0.000 2.736 185 W HA 0.537 5.197 4.660 0.000 0.000 0.355 185 W C -0.252 176.330 176.519 0.105 0.000 1.102 185 W CA -0.539 56.907 57.345 0.169 0.000 1.164 185 W CB 2.058 31.604 29.460 0.144 0.000 1.422 185 W HN -0.130 nan 8.180 nan 0.000 0.572 186 S N -0.183 115.259 115.700 -0.431 0.000 2.627 186 S HA 0.110 4.580 4.470 0.000 0.000 0.268 186 S C 0.005 174.389 174.600 -0.361 0.000 1.130 186 S CA -0.709 57.347 58.200 -0.241 0.000 0.819 186 S CB 1.631 64.739 63.200 -0.155 0.000 1.100 186 S HN 0.612 nan 8.310 nan 0.000 0.465 187 E N 0.471 120.573 120.200 -0.163 0.000 2.118 187 E HA -0.173 4.177 4.350 0.000 0.000 0.195 187 E C 0.639 177.128 176.600 -0.185 0.000 0.992 187 E CA 1.654 57.974 56.400 -0.133 0.000 0.804 187 E CB -0.233 29.432 29.700 -0.058 0.000 0.741 187 E HN 0.591 nan 8.360 nan 0.000 0.458 188 D N 0.547 120.837 120.400 -0.183 0.000 2.117 188 D HA -0.121 4.519 4.640 0.000 0.000 0.198 188 D C 1.874 178.042 176.300 -0.220 0.000 0.982 188 D CA 0.748 54.653 54.000 -0.158 0.000 0.828 188 D CB -0.063 40.672 40.800 -0.110 0.000 0.967 188 D HN 0.088 nan 8.370 nan 0.000 0.464 189 E N 0.604 120.567 120.200 -0.396 0.000 2.077 189 E HA -0.186 4.164 4.350 0.000 0.000 0.193 189 E C 1.983 178.247 176.600 -0.559 0.000 0.989 189 E CA 0.624 56.713 56.400 -0.518 0.000 0.800 189 E CB -0.168 28.904 29.700 -1.047 0.000 0.746 189 E HN 0.475 nan 8.360 nan 0.000 0.452 190 E N 0.818 120.621 120.200 -0.662 0.000 2.110 190 E HA -0.197 4.153 4.350 0.000 0.000 0.193 190 E C 2.221 178.716 176.600 -0.175 0.000 0.988 190 E CA 1.928 58.183 56.400 -0.242 0.000 0.804 190 E CB 0.039 29.710 29.700 -0.048 0.000 0.745 190 E HN 0.176 nan 8.360 nan 0.000 0.458 191 K N 0.808 121.111 120.400 -0.162 0.000 2.097 191 K HA -0.180 4.140 4.320 0.000 0.000 0.206 191 K C 1.689 178.239 176.600 -0.083 0.000 1.049 191 K CA 1.841 58.054 56.287 -0.123 0.000 0.933 191 K CB -0.929 31.522 32.500 -0.081 0.000 0.717 191 K HN 0.171 nan 8.250 nan 0.000 0.442 192 D N 0.092 120.478 120.400 -0.023 0.000 2.117 192 D HA -0.106 4.534 4.640 0.000 0.000 0.197 192 D C 1.842 178.250 176.300 0.179 0.000 0.987 192 D CA 1.293 55.348 54.000 0.091 0.000 0.829 192 D CB -0.180 40.721 40.800 0.168 0.000 0.961 192 D HN 0.313 nan 8.370 nan 0.000 0.460 193 L N 0.259 121.564 121.223 0.136 0.000 2.056 193 L HA -0.041 4.299 4.340 0.000 0.000 0.207 193 L C 1.950 178.692 176.870 -0.213 0.000 1.078 193 L CA 1.395 56.215 54.840 -0.034 0.000 0.749 193 L CB -0.440 41.450 42.059 -0.281 0.000 0.901 193 L HN 0.019 nan 8.230 nan 0.000 0.433 194 L N -0.166 120.841 121.223 -0.361 0.000 2.191 194 L HA -0.162 4.178 4.340 0.000 0.000 0.212 194 L C 2.213 178.963 176.870 -0.200 0.000 1.103 194 L CA 0.807 55.271 54.840 -0.628 0.000 0.769 194 L CB -0.828 40.567 42.059 -1.107 0.000 0.908 194 L HN 0.389 nan 8.230 nan 0.000 0.438 195 N N 0.226 118.882 118.700 -0.074 0.000 2.171 195 N HA -0.144 4.596 4.740 0.000 0.000 0.184 195 N C 1.811 177.347 175.510 0.045 0.000 1.021 195 N CA 0.986 54.060 53.050 0.039 0.000 0.854 195 N CB -0.307 38.202 38.487 0.037 0.000 0.994 195 N HN 0.176 nan 8.380 nan 0.000 0.426 196 L N 1.629 122.871 121.223 0.033 0.000 1.989 196 L HA -0.097 4.243 4.340 0.000 0.000 0.211 196 L C 2.009 178.855 176.870 -0.041 0.000 1.071 196 L CA 1.499 56.363 54.840 0.039 0.000 0.749 196 L CB -0.930 41.209 42.059 0.133 0.000 0.890 196 L HN 0.087 nan 8.230 nan 0.000 0.431 197 L N -0.427 120.688 121.223 -0.180 0.000 2.013 197 L HA -0.274 4.066 4.340 0.000 0.000 0.212 197 L C 2.426 179.203 176.870 -0.156 0.000 1.073 197 L CA 1.715 56.286 54.840 -0.448 0.000 0.753 197 L CB -1.141 40.406 42.059 -0.854 0.000 0.890 197 L HN 0.345 nan 8.230 nan 0.000 0.432 198 D N -0.263 120.213 120.400 0.126 0.000 2.158 198 D HA -0.154 4.486 4.640 0.000 0.000 0.197 198 D C 2.388 178.801 176.300 0.188 0.000 0.995 198 D CA 1.442 55.613 54.000 0.285 0.000 0.846 198 D CB -0.029 40.971 40.800 0.333 0.000 0.941 198 D HN 0.210 nan 8.370 nan 0.000 0.456 199 S N 0.216 115.985 115.700 0.115 0.000 2.355 199 S HA -0.063 4.407 4.470 0.000 0.000 0.222 199 S C 2.225 176.887 174.600 0.104 0.000 1.031 199 S CA 0.418 58.675 58.200 0.095 0.000 0.993 199 S CB -0.204 63.035 63.200 0.064 0.000 0.859 199 S HN 0.267 nan 8.310 nan 0.000 0.453 200 L N 2.029 123.307 121.223 0.092 0.000 2.043 200 L HA -0.215 4.125 4.340 0.000 0.000 0.212 200 L C 2.570 179.556 176.870 0.194 0.000 1.075 200 L CA 1.305 56.220 54.840 0.124 0.000 0.752 200 L CB -0.767 41.361 42.059 0.115 0.000 0.891 200 L HN 0.463 nan 8.230 nan 0.000 0.432 201 N N 0.097 118.954 118.700 0.261 0.000 2.058 201 N HA -0.221 4.519 4.740 0.000 0.000 0.191 201 N C 1.401 177.026 175.510 0.191 0.000 1.037 201 N CA 1.726 54.953 53.050 0.295 0.000 0.848 201 N CB -0.011 38.741 38.487 0.440 0.000 1.021 201 N HN 0.284 nan 8.380 nan 0.000 0.422 202 D N 0.606 121.102 120.400 0.161 0.000 2.172 202 D HA -0.159 4.481 4.640 0.000 0.000 0.196 202 D C 1.524 177.879 176.300 0.093 0.000 0.999 202 D CA 1.061 55.127 54.000 0.111 0.000 0.856 202 D CB -0.220 40.636 40.800 0.093 0.000 0.934 202 D HN 0.374 nan 8.370 nan 0.000 0.453 203 R N -0.560 119.998 120.500 0.097 0.000 2.313 203 R HA 0.185 4.525 4.340 0.000 0.000 0.199 203 R C 1.252 177.604 176.300 0.087 0.000 0.958 203 R CA 0.508 56.657 56.100 0.081 0.000 1.047 203 R CB 0.281 30.625 30.300 0.074 0.000 0.955 203 R HN 0.129 nan 8.270 nan 0.000 0.481 204 G N 1.522 110.385 108.800 0.105 0.000 2.160 204 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 204 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 204 G C 0.064 175.033 174.900 0.116 0.000 1.008 204 G CA -0.111 45.050 45.100 0.103 0.000 0.724 204 G HN 0.259 nan 8.290 nan 0.000 0.514 205 I N -0.002 120.652 120.570 0.139 0.000 2.353 205 I HA 0.381 4.551 4.170 0.000 0.000 0.293 205 I C 0.541 176.783 176.117 0.208 0.000 0.992 205 I CA -0.973 60.419 61.300 0.153 0.000 1.268 205 I CB 1.379 39.457 38.000 0.130 0.000 1.387 205 I HN -0.101 nan 8.210 nan 0.000 0.478 206 K N 6.189 126.720 120.400 0.218 0.000 2.270 206 K HA 0.456 4.776 4.320 0.000 0.000 0.276 206 K C -0.847 175.967 176.600 0.357 0.000 1.023 206 K CA 0.136 56.575 56.287 0.253 0.000 0.955 206 K CB 0.516 33.185 32.500 0.281 0.000 0.975 206 K HN 0.396 nan 8.250 nan 0.000 0.471 207 F N -0.936 119.154 119.950 0.233 0.000 2.643 207 F HA 0.818 5.345 4.527 0.000 0.000 0.314 207 F C -0.281 175.653 175.800 0.224 0.000 1.096 207 F CA -1.301 56.725 58.000 0.043 0.000 0.953 207 F CB 1.489 40.434 39.000 -0.091 0.000 1.345 207 F HN 0.425 nan 8.300 nan 0.000 0.468 208 G N 1.514 110.516 108.800 0.337 0.000 2.687 208 G HA2 0.626 4.586 3.960 0.000 0.000 0.301 208 G HA3 0.626 4.586 3.960 0.000 0.000 0.301 208 G C -2.637 172.365 174.900 0.170 0.000 1.416 208 G CA -0.931 44.362 45.100 0.322 0.000 1.005 208 G HN 1.136 nan 8.290 nan 0.000 0.509 209 L N 1.366 122.568 121.223 -0.034 0.000 2.409 209 L HA 0.812 5.152 4.340 0.000 0.000 0.272 209 L C -0.377 176.503 176.870 0.017 0.000 0.980 209 L CA -0.350 54.464 54.840 -0.044 0.000 0.826 209 L CB 2.249 44.322 42.059 0.024 0.000 1.268 209 L HN 0.377 nan 8.230 nan 0.000 0.407 210 S N 4.157 119.874 115.700 0.028 0.000 2.554 210 S HA 0.678 5.148 4.470 0.000 0.000 0.278 210 S C -0.504 174.113 174.600 0.027 0.000 1.242 210 S CA -0.532 57.767 58.200 0.166 0.000 1.051 210 S CB 0.774 64.158 63.200 0.306 0.000 0.986 210 S HN 0.829 nan 8.310 nan 0.000 0.502 211 N N -0.295 118.301 118.700 -0.173 0.000 3.405 211 N HA 0.300 5.040 4.740 0.000 0.000 0.292 211 N C -2.090 173.010 175.510 -0.683 0.000 1.456 211 N CA -0.354 52.311 53.050 -0.642 0.000 0.861 211 N CB 1.452 39.750 38.487 -0.314 0.000 1.643 211 N HN 0.478 nan 8.380 nan 0.000 0.474 212 V N 0.050 119.545 119.914 -0.698 0.000 2.686 212 V HA 0.538 4.658 4.120 0.000 0.000 0.306 212 V C 0.367 176.318 176.094 -0.238 0.000 1.065 212 V CA -0.603 61.441 62.300 -0.425 0.000 0.894 212 V CB 1.570 33.133 31.823 -0.433 0.000 1.004 212 V HN 0.678 nan 8.190 nan 0.000 0.424 213 L N 1.894 123.023 121.223 -0.156 0.000 2.354 213 L HA 0.478 4.818 4.340 0.000 0.000 0.212 213 L C 0.758 177.611 176.870 -0.029 0.000 1.091 213 L CA 0.708 55.508 54.840 -0.065 0.000 0.828 213 L CB 0.139 42.185 42.059 -0.020 0.000 0.973 213 L HN 0.791 nan 8.230 nan 0.000 0.461 214 E N -1.438 118.733 120.200 -0.048 0.000 2.321 214 E HA 0.435 4.785 4.350 0.000 0.000 0.278 214 E C -1.439 175.206 176.600 0.075 0.000 0.902 214 E CA -0.603 55.814 56.400 0.028 0.000 0.758 214 E CB 2.415 32.155 29.700 0.065 0.000 1.213 214 E HN -0.014 nan 8.360 nan 0.000 0.426 215 H N 0.842 119.908 119.070 -0.006 0.000 2.954 215 H HA 0.266 4.822 4.556 0.000 0.000 0.361 215 H C -0.864 174.515 175.328 0.084 0.000 1.122 215 H CA -0.559 55.473 56.048 -0.026 0.000 1.217 215 H CB 0.522 30.212 29.762 -0.121 0.000 1.776 215 H HN 0.572 nan 8.280 nan 0.000 0.533 216 H N 3.644 122.413 119.070 -0.502 0.000 2.458 216 H HA -0.199 4.357 4.556 0.000 0.000 0.322 216 H C 1.562 176.810 175.328 -0.133 0.000 1.038 216 H CA 2.175 58.006 56.048 -0.361 0.000 1.120 216 H CB -1.337 28.115 29.762 -0.515 0.000 1.489 216 H HN 1.089 nan 8.280 nan 0.000 0.399 217 G N -1.543 107.291 108.800 0.056 0.000 2.258 217 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 217 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 217 G C 0.443 175.377 174.900 0.057 0.000 1.006 217 G CA 0.235 45.364 45.100 0.048 0.000 0.620 217 G HN 0.499 nan 8.290 nan 0.000 0.511 218 K N 1.439 121.882 120.400 0.071 0.000 2.118 218 K HA 0.539 4.859 4.320 0.000 0.000 0.267 218 K C 0.082 176.728 176.600 0.076 0.000 0.991 218 K CA -0.169 56.163 56.287 0.075 0.000 0.916 218 K CB 1.402 33.957 32.500 0.092 0.000 1.041 218 K HN 0.641 nan 8.250 nan 0.000 0.455 219 E N 1.328 121.567 120.200 0.065 0.000 2.343 219 E HA 0.198 4.548 4.350 0.000 0.000 0.270 219 E C -1.042 175.590 176.600 0.053 0.000 0.895 219 E CA -0.961 55.474 56.400 0.058 0.000 0.767 219 E CB 1.385 31.120 29.700 0.059 0.000 1.248 219 E HN 0.241 nan 8.360 nan 0.000 0.440 220 N N 1.949 120.676 118.700 0.044 0.000 2.801 220 N HA 0.128 4.868 4.740 0.000 0.000 0.235 220 N C -0.004 175.538 175.510 0.054 0.000 1.069 220 N CA -0.039 53.039 53.050 0.046 0.000 0.946 220 N CB 0.832 39.338 38.487 0.031 0.000 1.212 220 N HN 0.552 nan 8.380 nan 0.000 0.509 221 T N 2.529 117.116 114.554 0.055 0.000 2.720 221 T HA -0.106 4.244 4.350 0.000 0.000 0.268 221 T C 1.842 176.585 174.700 0.072 0.000 1.037 221 T CA 1.110 63.245 62.100 0.059 0.000 1.144 221 T CB 0.061 68.959 68.868 0.050 0.000 0.864 221 T HN 0.432 nan 8.240 nan 0.000 0.444 222 L N 0.093 121.357 121.223 0.068 0.000 2.156 222 L HA 0.023 4.363 4.340 0.000 0.000 0.208 222 L C 2.376 179.324 176.870 0.130 0.000 1.095 222 L CA 0.463 55.354 54.840 0.085 0.000 0.770 222 L CB -0.415 41.675 42.059 0.052 0.000 0.914 222 L HN 0.216 nan 8.230 nan 0.000 0.439 223 L N 0.029 121.314 121.223 0.104 0.000 2.072 223 L HA -0.156 4.184 4.340 0.000 0.000 0.205 223 L C 2.444 179.439 176.870 0.208 0.000 1.079 223 L CA 1.740 56.666 54.840 0.144 0.000 0.752 223 L CB -0.487 41.610 42.059 0.063 0.000 0.906 223 L HN 0.076 nan 8.230 nan 0.000 0.436 224 K N -0.685 119.796 120.400 0.136 0.000 2.026 224 K HA -0.164 4.156 4.320 0.000 0.000 0.208 224 K C 1.997 178.675 176.600 0.131 0.000 1.048 224 K CA 1.404 57.764 56.287 0.121 0.000 0.929 224 K CB -0.166 32.388 32.500 0.090 0.000 0.713 224 K HN 0.265 nan 8.250 nan 0.000 0.439 225 E N 0.170 120.451 120.200 0.136 0.000 2.051 225 E HA -0.206 4.144 4.350 0.000 0.000 0.192 225 E C 1.655 178.346 176.600 0.152 0.000 0.991 225 E CA 1.004 57.475 56.400 0.118 0.000 0.799 225 E CB -0.305 29.461 29.700 0.108 0.000 0.748 225 E HN 0.424 nan 8.360 nan 0.000 0.449 226 W N 2.054 123.379 121.300 0.041 0.000 2.363 226 W HA -0.215 4.445 4.660 0.000 0.000 0.296 226 W C 2.546 179.129 176.519 0.106 0.000 1.212 226 W CA 2.605 59.991 57.345 0.069 0.000 1.260 226 W CB -0.276 29.230 29.460 0.076 0.000 1.131 226 W HN 0.097 nan 8.180 nan 0.000 0.530 227 S N 0.147 115.993 115.700 0.244 0.000 2.442 227 S HA -0.220 4.250 4.470 0.000 0.000 0.236 227 S C 1.576 176.125 174.600 -0.085 0.000 1.007 227 S CA 1.462 59.713 58.200 0.084 0.000 0.965 227 S CB -0.585 62.703 63.200 0.146 0.000 0.773 227 S HN 0.421 nan 8.310 nan 0.000 0.504 228 K N 1.141 121.485 120.400 -0.093 0.000 2.442 228 K HA 0.060 4.380 4.320 0.000 0.000 0.198 228 K C 1.636 178.077 176.600 -0.265 0.000 1.042 228 K CA 0.836 57.044 56.287 -0.132 0.000 0.958 228 K CB -0.037 32.416 32.500 -0.078 0.000 0.766 228 K HN 0.496 nan 8.250 nan 0.000 0.474 229 K N -0.411 119.715 120.400 -0.458 0.000 2.404 229 K HA 0.051 4.371 4.320 0.000 0.000 0.194 229 K C -0.214 175.766 176.600 -1.033 0.000 1.023 229 K CA 0.444 56.284 56.287 -0.746 0.000 1.094 229 K CB 0.331 32.234 32.500 -0.994 0.000 0.841 229 K HN 0.025 nan 8.250 nan 0.000 0.523 230 Y N -0.153 119.927 120.300 -0.367 0.000 2.805 230 Y HA 0.232 4.782 4.550 0.000 0.000 0.323 230 Y C 0.106 175.758 175.900 -0.413 0.000 1.279 230 Y CA -1.563 56.303 58.100 -0.390 0.000 1.103 230 Y CB 0.523 38.728 38.460 -0.426 0.000 1.324 230 Y HN -0.182 nan 8.280 nan 0.000 0.498 231 N N 0.396 118.827 118.700 -0.449 0.000 2.525 231 N HA 0.400 5.140 4.740 0.000 0.000 0.271 231 N C -1.334 173.869 175.510 -0.512 0.000 1.194 231 N CA 0.037 52.683 53.050 -0.673 0.000 0.964 231 N CB 1.498 39.115 38.487 -1.450 0.000 1.126 231 N HN 0.233 nan 8.380 nan 0.000 0.452 232 V N 1.528 121.316 119.914 -0.210 0.000 2.577 232 V HA 0.279 4.399 4.120 0.000 0.000 0.303 232 V C -0.145 175.981 176.094 0.054 0.000 1.042 232 V CA -0.809 61.453 62.300 -0.063 0.000 0.872 232 V CB 1.882 33.662 31.823 -0.072 0.000 0.998 232 V HN 0.574 nan 8.190 nan 0.000 0.423 233 K N 3.421 123.877 120.400 0.094 0.000 2.323 233 K HA 0.499 4.819 4.320 0.000 0.000 0.259 233 K C -0.708 175.866 176.600 -0.043 0.000 0.947 233 K CA -0.334 56.010 56.287 0.095 0.000 0.819 233 K CB 0.861 33.378 32.500 0.028 0.000 1.109 233 K HN 0.737 nan 8.250 nan 0.000 0.429 234 H N 5.684 124.831 119.070 0.128 0.000 2.517 234 H HA 0.248 4.804 4.556 0.000 0.000 0.317 234 H C 0.239 175.634 175.328 0.112 0.000 1.080 234 H CA -0.180 55.928 56.048 0.101 0.000 1.301 234 H CB 1.339 31.174 29.762 0.122 0.000 1.425 234 H HN 0.562 nan 8.280 nan 0.000 0.471 235 L N 1.867 123.185 121.223 0.160 0.000 2.672 235 L HA 0.075 4.415 4.340 0.000 0.000 0.236 235 L C 1.129 178.075 176.870 0.127 0.000 1.092 235 L CA 0.079 54.996 54.840 0.129 0.000 0.887 235 L CB 0.274 42.386 42.059 0.089 0.000 1.168 235 L HN 0.484 nan 8.230 nan 0.000 0.502 236 N N 1.854 120.637 118.700 0.139 0.000 2.415 236 N HA 0.013 4.753 4.740 0.000 0.000 0.250 236 N C 1.037 176.662 175.510 0.192 0.000 1.127 236 N CA 0.562 53.701 53.050 0.149 0.000 0.945 236 N CB 1.474 40.045 38.487 0.141 0.000 1.196 236 N HN 0.100 nan 8.380 nan 0.000 0.499 237 K N 4.428 124.915 120.400 0.145 0.000 2.044 237 K HA -0.236 4.084 4.320 0.000 0.000 0.210 237 K C 1.943 178.622 176.600 0.132 0.000 1.049 237 K CA 1.980 58.346 56.287 0.131 0.000 0.927 237 K CB -0.576 31.982 32.500 0.097 0.000 0.713 237 K HN 0.724 nan 8.250 nan 0.000 0.443 238 K N -1.422 119.059 120.400 0.134 0.000 2.063 238 K HA -0.177 4.143 4.320 0.000 0.000 0.208 238 K C 2.157 178.826 176.600 0.116 0.000 1.048 238 K CA 1.751 58.110 56.287 0.120 0.000 0.928 238 K CB -0.391 32.182 32.500 0.123 0.000 0.713 238 K HN 0.533 nan 8.250 nan 0.000 0.442 239 Y N 0.826 121.156 120.300 0.051 0.000 2.181 239 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 239 Y C 1.781 177.672 175.900 -0.015 0.000 1.146 239 Y CA 1.600 59.716 58.100 0.028 0.000 1.164 239 Y CB -0.041 38.450 38.460 0.052 0.000 0.982 239 Y HN -0.128 nan 8.280 nan 0.000 0.515 240 V N -0.380 119.618 119.914 0.140 0.000 2.453 240 V HA -0.242 3.878 4.120 0.000 0.000 0.247 240 V C 2.767 178.843 176.094 -0.031 0.000 1.048 240 V CA 1.964 64.295 62.300 0.053 0.000 1.049 240 V CB -1.867 30.064 31.823 0.179 0.000 0.672 240 V HN 0.503 nan 8.190 nan 0.000 0.457 241 F N 0.865 120.797 119.950 -0.029 0.000 2.026 241 F HA -0.254 4.273 4.527 0.000 0.000 0.296 241 F C 2.441 178.065 175.800 -0.293 0.000 1.133 241 F CA 2.382 60.282 58.000 -0.167 0.000 1.188 241 F CB -1.492 37.516 39.000 0.013 0.000 0.968 241 F HN 0.355 nan 8.300 nan 0.000 0.476 242 N N 0.210 118.826 118.700 -0.139 0.000 2.184 242 N HA -0.170 4.570 4.740 0.000 0.000 0.190 242 N C 1.929 177.298 175.510 -0.234 0.000 1.011 242 N CA 1.750 54.723 53.050 -0.129 0.000 0.867 242 N CB -0.677 37.729 38.487 -0.134 0.000 0.993 242 N HN 0.653 nan 8.380 nan 0.000 0.433 243 I N -0.247 120.096 120.570 -0.378 0.000 2.315 243 I HA -0.274 3.896 4.170 0.000 0.000 0.248 243 I C 1.565 177.405 176.117 -0.462 0.000 1.117 243 I CA 1.080 62.098 61.300 -0.470 0.000 1.404 243 I CB -0.054 37.580 38.000 -0.609 0.000 1.071 243 I HN 0.069 nan 8.210 nan 0.000 0.419 244 Y N -0.403 119.739 120.300 -0.264 0.000 2.337 244 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 244 Y C 2.382 178.216 175.900 -0.110 0.000 1.123 244 Y CA 1.002 58.972 58.100 -0.216 0.000 1.201 244 Y CB -0.345 37.947 38.460 -0.281 0.000 1.011 244 Y HN 0.224 nan 8.280 nan 0.000 0.545 245 H N -0.510 118.608 119.070 0.080 0.000 2.547 245 H HA 0.278 4.834 4.556 0.000 0.000 0.266 245 H C 1.400 176.724 175.328 -0.006 0.000 0.988 245 H CA 0.350 56.421 56.048 0.039 0.000 1.147 245 H CB -0.807 28.972 29.762 0.029 0.000 1.365 245 H HN 0.270 nan 8.280 nan 0.000 0.589 246 S N 1.826 117.543 115.700 0.028 0.000 3.356 246 S HA -0.216 4.254 4.470 0.000 0.000 0.376 246 S C 1.271 175.871 174.600 0.001 0.000 0.924 246 S CA 1.284 59.474 58.200 -0.017 0.000 1.316 246 S CB -1.494 61.702 63.200 -0.007 0.000 0.922 246 S HN 0.780 nan 8.310 nan 0.000 0.553 247 K N -2.126 118.268 120.400 -0.009 0.000 2.608 247 K HA 0.548 4.868 4.320 0.000 0.000 0.214 247 K C -0.023 176.570 176.600 -0.012 0.000 1.469 247 K CA 0.794 57.082 56.287 0.001 0.000 1.012 247 K CB 0.168 32.685 32.500 0.028 0.000 1.211 247 K HN 1.361 nan 8.250 nan 0.000 0.627 248 E N 1.058 121.238 120.200 -0.034 0.000 2.429 248 E HA 0.636 4.986 4.350 0.000 0.000 0.276 248 E C -1.415 175.160 176.600 -0.042 0.000 0.953 248 E CA -0.344 56.038 56.400 -0.029 0.000 0.787 248 E CB 1.526 31.215 29.700 -0.017 0.000 1.307 248 E HN 0.457 nan 8.360 nan 0.000 0.458 249 K N -1.117 119.273 120.400 -0.017 0.000 2.340 249 K HA 0.870 5.190 4.320 0.000 0.000 0.244 249 K C 0.652 177.265 176.600 0.023 0.000 0.973 249 K CA 0.381 56.668 56.287 -0.001 0.000 0.828 249 K CB 0.536 33.036 32.500 0.000 0.000 1.226 249 K HN 2.414 nan 8.250 nan 0.000 0.437 250 N N -0.849 117.882 118.700 0.051 0.000 2.726 250 N HA 0.030 4.770 4.740 0.000 0.000 0.253 250 N C 0.603 176.183 175.510 0.116 0.000 1.059 250 N CA 1.380 54.473 53.050 0.071 0.000 0.701 250 N CB -1.553 36.948 38.487 0.024 0.000 0.899 250 N HN 1.896 nan 8.380 nan 0.000 0.548 251 G N -1.225 107.690 108.800 0.191 0.000 2.552 251 G HA2 0.742 4.702 3.960 0.000 0.000 0.318 251 G HA3 0.742 4.702 3.960 0.000 0.000 0.318 251 G C 0.134 175.222 174.900 0.314 0.000 1.240 251 G CA 0.398 45.665 45.100 0.278 0.000 1.002 251 G HN 0.790 nan 8.290 nan 0.000 0.493 252 T N 0.949 115.683 114.554 0.299 0.000 2.801 252 T HA 0.255 4.605 4.350 0.000 0.000 0.306 252 T C -0.743 173.897 174.700 -0.100 0.000 1.020 252 T CA -0.135 62.061 62.100 0.159 0.000 0.948 252 T CB 1.015 70.007 68.868 0.207 0.000 0.962 252 T HN 0.440 nan 8.240 nan 0.000 0.465 253 D N 4.016 124.171 120.400 -0.408 0.000 2.483 253 D HA 0.070 4.710 4.640 0.000 0.000 0.220 253 D C 0.078 176.189 176.300 -0.315 0.000 1.173 253 D CA -0.419 53.114 54.000 -0.777 0.000 0.964 253 D CB 0.366 40.538 40.800 -1.045 0.000 1.046 253 D HN 0.473 nan 8.370 nan 0.000 0.517 254 E N 1.728 121.818 120.200 -0.183 0.000 2.290 254 E HA 0.308 4.658 4.350 0.000 0.000 0.277 254 E C 0.138 176.682 176.600 -0.093 0.000 1.035 254 E CA -0.566 55.759 56.400 -0.125 0.000 0.873 254 E CB 1.454 31.134 29.700 -0.034 0.000 1.029 254 E HN 0.304 nan 8.360 nan 0.000 0.419 255 V N 0.945 120.786 119.914 -0.121 0.000 3.074 255 V HA 0.548 4.668 4.120 0.000 0.000 0.314 255 V C -1.299 174.834 176.094 0.066 0.000 1.117 255 V CA -1.095 61.143 62.300 -0.103 0.000 1.014 255 V CB 1.580 33.264 31.823 -0.232 0.000 1.057 255 V HN 0.650 nan 8.190 nan 0.000 0.438 256 Y N 2.407 122.690 120.300 -0.029 0.000 2.332 256 Y HA 0.770 5.320 4.550 0.000 0.000 0.326 256 Y C -0.801 175.234 175.900 0.225 0.000 0.978 256 Y CA -1.198 56.955 58.100 0.088 0.000 1.205 256 Y CB 1.355 39.834 38.460 0.030 0.000 1.131 256 Y HN 0.728 nan 8.280 nan 0.000 0.462 257 I N 8.476 128.957 120.570 -0.149 0.000 2.359 257 I HA 0.472 4.642 4.170 0.000 0.000 0.294 257 I C -1.050 175.002 176.117 -0.108 0.000 0.987 257 I CA -0.691 60.591 61.300 -0.030 0.000 1.225 257 I CB 0.791 38.872 38.000 0.135 0.000 1.366 257 I HN 0.528 nan 8.210 nan 0.000 0.466 258 F N 4.383 124.088 119.950 -0.409 0.000 2.668 258 F HA 0.588 5.115 4.527 0.000 0.000 0.309 258 F C -0.979 174.520 175.800 -0.503 0.000 1.117 258 F CA -1.318 56.314 58.000 -0.613 0.000 0.951 258 F CB 0.679 39.419 39.000 -0.434 0.000 1.323 258 F HN 0.450 nan 8.300 nan 0.000 0.451 259 N N 0.000 118.256 118.700 -0.740 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 52.843 53.050 -0.345 0.000 0.885 259 N CB 0.000 38.275 38.487 -0.354 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667