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 3gd5_1_B DATA FIRST_RESID 10 DATA SEQUENCE TRFRPDLLSL DDLDEAQLHA LLTLAHQLKR GERVANLHGK VLGLVFLKAS DATA SEQUENCE TRTRVSFTVA MYQLGGQVID LXXXXXXXXX XEPVRDTARV LGRYVDGLAI DATA SEQUENCE RTFAQTELEE YAHYAGIPVI NALTDHEHPC QVVADLLTIR ENFGRLAGLK DATA SEQUENCE LAYVGDGNNV AHSLLLGCAK VGMSIAVATP EGFTPDPAVS ARASEIAGRT DATA SEQUENCE GAEVQILRDP FEAARGAHIL YTDVWTXXXX XXXXXHRLQL FEQYQINAAL DATA SEQUENCE LNCAAAEAIV LHCLPAHRGE EITDEVMEGP RSRIWDEAEN RLHAQKAVLA DATA SEQUENCE ALMG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.481 174.700 -0.364 0.000 1.109 10 T CA 0.000 61.953 62.100 -0.245 0.000 1.349 10 T CB 0.000 68.721 68.868 -0.245 0.000 0.612 11 R N 0.023 120.327 120.500 -0.327 0.000 2.457 11 R HA 0.676 5.016 4.340 0.000 0.000 0.284 11 R C -1.110 174.945 176.300 -0.409 0.000 1.024 11 R CA -0.324 55.634 56.100 -0.237 0.000 1.025 11 R CB 0.609 30.853 30.300 -0.093 0.000 1.063 11 R HN 0.356 nan 8.270 nan 0.000 0.493 12 F N 0.325 120.289 119.950 0.023 0.000 2.561 12 F HA 0.458 4.985 4.527 -0.000 0.000 0.321 12 F C 0.892 176.704 175.800 0.020 0.000 1.065 12 F CA -1.015 56.999 58.000 0.024 0.000 0.934 12 F CB 1.246 40.263 39.000 0.029 0.000 1.215 12 F HN 0.161 nan 8.300 nan 0.000 0.471 13 R N 2.572 123.210 120.500 0.230 0.000 2.738 13 R HA 0.137 4.477 4.340 0.000 0.000 0.268 13 R C -1.455 174.921 176.300 0.127 0.000 1.062 13 R CA -1.136 55.043 56.100 0.131 0.000 1.158 13 R CB 0.194 30.554 30.300 0.100 0.000 1.046 13 R HN 0.375 nan 8.270 nan 0.000 0.493 14 P HA -0.149 nan 4.420 nan 0.000 0.216 14 P C -0.432 176.898 177.300 0.050 0.000 1.150 14 P CA 1.571 64.707 63.100 0.060 0.000 0.837 14 P CB 0.279 31.999 31.700 0.034 0.000 0.786 15 D N -0.543 119.888 120.400 0.051 0.000 2.374 15 D HA 0.379 5.019 4.640 0.000 0.000 0.239 15 D C -0.514 175.817 176.300 0.051 0.000 0.991 15 D CA -0.547 53.480 54.000 0.044 0.000 0.960 15 D CB 2.034 42.860 40.800 0.044 0.000 1.284 15 D HN -0.121 nan 8.370 nan 0.000 0.512 16 L N 1.744 122.993 121.223 0.044 0.000 2.445 16 L HA 0.162 4.503 4.340 0.000 0.000 0.252 16 L C -0.343 176.561 176.870 0.056 0.000 1.105 16 L CA -0.213 54.657 54.840 0.051 0.000 0.943 16 L CB 0.477 42.561 42.059 0.042 0.000 1.277 16 L HN 0.218 nan 8.230 nan 0.000 0.465 17 L N 0.834 122.093 121.223 0.060 0.000 2.354 17 L HA 0.403 4.743 4.340 0.000 0.000 0.212 17 L C 0.897 177.812 176.870 0.076 0.000 1.091 17 L CA 0.708 55.587 54.840 0.065 0.000 0.828 17 L CB -0.356 41.744 42.059 0.068 0.000 0.973 17 L HN 0.599 nan 8.230 nan 0.000 0.461 18 S N -1.989 113.754 115.700 0.071 0.000 2.564 18 S HA 0.344 4.814 4.470 0.000 0.000 0.274 18 S C 0.343 174.975 174.600 0.053 0.000 1.124 18 S CA -0.564 57.678 58.200 0.070 0.000 0.869 18 S CB 1.055 64.302 63.200 0.078 0.000 1.105 18 S HN -0.033 nan 8.310 nan 0.000 0.472 19 L N 2.437 123.682 121.223 0.037 0.000 2.265 19 L HA 0.140 4.481 4.340 0.000 0.000 0.215 19 L C 1.637 178.522 176.870 0.025 0.000 1.117 19 L CA 1.766 56.620 54.840 0.024 0.000 0.782 19 L CB -0.430 41.629 42.059 -0.001 0.000 0.914 19 L HN 0.830 nan 8.230 nan 0.000 0.441 20 D N -0.929 119.487 120.400 0.027 0.000 2.378 20 D HA -0.121 4.519 4.640 0.000 0.000 0.227 20 D C 1.265 177.587 176.300 0.038 0.000 1.012 20 D CA 0.408 54.423 54.000 0.025 0.000 0.905 20 D CB 0.018 40.831 40.800 0.022 0.000 0.895 20 D HN 0.316 nan 8.370 nan 0.000 0.532 21 D N -0.597 119.833 120.400 0.050 0.000 2.347 21 D HA 0.017 4.657 4.640 0.000 0.000 0.215 21 D C 0.228 176.576 176.300 0.080 0.000 0.976 21 D CA 0.326 54.364 54.000 0.062 0.000 0.884 21 D CB 0.439 41.280 40.800 0.069 0.000 0.915 21 D HN 0.305 nan 8.370 nan 0.000 0.526 22 L N 2.055 123.323 121.223 0.076 0.000 2.305 22 L HA 0.230 4.570 4.340 0.000 0.000 0.284 22 L C 0.191 177.093 176.870 0.053 0.000 1.013 22 L CA -1.115 53.782 54.840 0.095 0.000 0.819 22 L CB 1.608 43.731 42.059 0.107 0.000 1.227 22 L HN -0.173 nan 8.230 nan 0.000 0.417 23 D N 1.129 121.555 120.400 0.043 0.000 2.447 23 D HA 0.061 4.701 4.640 0.000 0.000 0.265 23 D C 0.775 177.090 176.300 0.026 0.000 1.250 23 D CA -0.469 53.545 54.000 0.024 0.000 1.046 23 D CB 0.790 41.598 40.800 0.014 0.000 1.095 23 D HN 0.373 nan 8.370 nan 0.000 0.555 24 E N -0.340 119.879 120.200 0.032 0.000 2.085 24 E HA -0.135 4.215 4.350 0.000 0.000 0.194 24 E C 1.975 178.656 176.600 0.135 0.000 0.994 24 E CA 2.217 58.656 56.400 0.065 0.000 0.801 24 E CB -0.645 29.117 29.700 0.103 0.000 0.743 24 E HN 0.550 nan 8.360 nan 0.000 0.453 25 A N 0.645 123.519 122.820 0.091 0.000 1.898 25 A HA -0.255 4.065 4.320 0.000 0.000 0.216 25 A C 2.073 179.690 177.584 0.055 0.000 1.181 25 A CA 1.622 53.707 52.037 0.079 0.000 0.620 25 A CB -0.475 18.525 19.000 0.001 0.000 0.819 25 A HN 0.230 nan 8.150 nan 0.000 0.442 26 Q N -1.054 118.754 119.800 0.013 0.000 2.050 26 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 26 Q C 2.101 178.249 176.000 0.246 0.000 0.980 26 Q CA 1.407 57.244 55.803 0.057 0.000 0.840 26 Q CB -0.367 28.419 28.738 0.079 0.000 0.898 26 Q HN 0.557 nan 8.270 nan 0.000 0.424 27 L N 0.201 121.495 121.223 0.118 0.000 2.017 27 L HA -0.203 4.137 4.340 0.000 0.000 0.208 27 L C 1.882 178.770 176.870 0.030 0.000 1.073 27 L CA 2.053 56.918 54.840 0.042 0.000 0.745 27 L CB -0.635 41.369 42.059 -0.092 0.000 0.894 27 L HN 0.212 nan 8.230 nan 0.000 0.432 28 H N -0.938 118.180 119.070 0.081 0.000 2.353 28 H HA -0.061 4.495 4.556 0.000 0.000 0.300 28 H C 2.172 177.555 175.328 0.092 0.000 1.090 28 H CA 1.388 57.474 56.048 0.064 0.000 1.327 28 H CB -0.109 29.674 29.762 0.034 0.000 1.383 28 H HN 0.531 nan 8.280 nan 0.000 0.508 29 A N 0.541 123.504 122.820 0.238 0.000 1.933 29 A HA -0.144 4.176 4.320 0.000 0.000 0.218 29 A C 2.208 179.963 177.584 0.285 0.000 1.175 29 A CA 1.325 53.500 52.037 0.229 0.000 0.628 29 A CB -0.577 18.532 19.000 0.182 0.000 0.814 29 A HN 0.336 nan 8.150 nan 0.000 0.444 30 L N -0.318 121.090 121.223 0.308 0.000 2.056 30 L HA -0.046 4.294 4.340 0.000 0.000 0.207 30 L C 2.276 179.218 176.870 0.120 0.000 1.078 30 L CA 1.570 56.519 54.840 0.182 0.000 0.749 30 L CB -0.480 41.648 42.059 0.115 0.000 0.901 30 L HN 0.396 nan 8.230 nan 0.000 0.433 31 L N -1.417 119.877 121.223 0.118 0.000 2.093 31 L HA -0.195 4.145 4.340 0.000 0.000 0.208 31 L C 2.319 179.269 176.870 0.133 0.000 1.085 31 L CA 1.569 56.471 54.840 0.104 0.000 0.755 31 L CB -0.964 41.149 42.059 0.089 0.000 0.904 31 L HN 0.260 nan 8.230 nan 0.000 0.435 32 T N 0.224 114.867 114.554 0.148 0.000 2.674 32 T HA -0.195 4.155 4.350 0.000 0.000 0.265 32 T C 1.833 176.628 174.700 0.159 0.000 1.039 32 T CA 1.439 63.629 62.100 0.150 0.000 1.150 32 T CB -0.272 68.674 68.868 0.129 0.000 0.864 32 T HN 0.134 nan 8.240 nan 0.000 0.427 33 L N 1.603 122.909 121.223 0.138 0.000 2.042 33 L HA -0.030 4.310 4.340 0.000 0.000 0.210 33 L C 2.579 179.502 176.870 0.088 0.000 1.076 33 L CA 2.067 56.972 54.840 0.109 0.000 0.749 33 L CB -1.094 41.029 42.059 0.107 0.000 0.893 33 L HN 0.231 nan 8.230 nan 0.000 0.432 34 A N -1.270 121.607 122.820 0.095 0.000 1.908 34 A HA -0.331 3.990 4.320 0.000 0.000 0.218 34 A C 2.310 179.941 177.584 0.078 0.000 1.181 34 A CA 1.962 54.050 52.037 0.086 0.000 0.627 34 A CB -1.122 17.932 19.000 0.091 0.000 0.818 34 A HN 0.769 nan 8.150 nan 0.000 0.445 35 H N -0.406 118.675 119.070 0.018 0.000 2.357 35 H HA -0.068 4.488 4.556 -0.001 0.000 0.301 35 H C 2.103 177.423 175.328 -0.015 0.000 1.082 35 H CA 2.108 58.151 56.048 -0.009 0.000 1.342 35 H CB -0.160 29.607 29.762 0.007 0.000 1.389 35 H HN 0.597 nan 8.280 nan 0.000 0.511 36 Q N -0.585 119.184 119.800 -0.050 0.000 2.079 36 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 36 Q C 2.076 178.015 176.000 -0.101 0.000 0.974 36 Q CA 1.129 56.877 55.803 -0.092 0.000 0.840 36 Q CB 0.056 28.810 28.738 0.027 0.000 0.898 36 Q HN 0.336 nan 8.270 nan 0.000 0.430 37 L N 1.230 122.426 121.223 -0.045 0.000 2.056 37 L HA -0.168 4.172 4.340 0.000 0.000 0.207 37 L C 2.258 179.095 176.870 -0.055 0.000 1.078 37 L CA 1.755 56.584 54.840 -0.019 0.000 0.749 37 L CB -0.642 41.435 42.059 0.029 0.000 0.901 37 L HN 0.123 nan 8.230 nan 0.000 0.433 38 K N -0.749 119.573 120.400 -0.129 0.000 2.057 38 K HA -0.148 4.173 4.320 0.000 0.000 0.207 38 K C 1.759 178.207 176.600 -0.252 0.000 1.049 38 K CA 1.049 57.178 56.287 -0.265 0.000 0.931 38 K CB 0.122 32.326 32.500 -0.492 0.000 0.714 38 K HN 0.095 nan 8.250 nan 0.000 0.440 39 R N -0.604 119.714 120.500 -0.302 0.000 2.310 39 R HA 0.088 4.429 4.340 0.000 0.000 0.202 39 R C 1.075 177.292 176.300 -0.138 0.000 0.933 39 R CA 0.778 56.733 56.100 -0.242 0.000 1.054 39 R CB -0.074 30.018 30.300 -0.346 0.000 0.985 39 R HN 0.550 nan 8.270 nan 0.000 0.489 40 G N 1.529 110.265 108.800 -0.107 0.000 2.155 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 40 G C 0.618 175.491 174.900 -0.046 0.000 0.983 40 G CA 0.633 45.700 45.100 -0.055 0.000 0.676 40 G HN 0.465 nan 8.290 nan 0.000 0.528 41 E N -0.829 119.332 120.200 -0.065 0.000 2.478 41 E HA 0.084 4.434 4.350 0.000 0.000 0.198 41 E C 1.259 177.852 176.600 -0.011 0.000 1.046 41 E CA 0.668 57.048 56.400 -0.034 0.000 0.870 41 E CB 0.318 29.999 29.700 -0.033 0.000 0.818 41 E HN 0.622 nan 8.360 nan 0.000 0.527 42 R N -0.273 120.220 120.500 -0.013 0.000 2.734 42 R HA 0.442 4.782 4.340 0.000 0.000 0.271 42 R C -1.836 174.469 176.300 0.009 0.000 1.021 42 R CA -0.553 55.550 56.100 0.006 0.000 0.893 42 R CB 1.864 32.176 30.300 0.020 0.000 1.244 42 R HN -0.124 nan 8.270 nan 0.000 0.464 43 V N 0.810 120.735 119.914 0.018 0.000 3.040 43 V HA 0.971 5.091 4.120 0.000 0.000 0.312 43 V C -0.878 175.235 176.094 0.031 0.000 1.115 43 V CA -0.332 61.982 62.300 0.023 0.000 0.998 43 V CB 1.883 33.718 31.823 0.020 0.000 1.042 43 V HN 0.998 nan 8.190 nan 0.000 0.433 44 A N 2.464 125.306 122.820 0.037 0.000 2.610 44 A HA 0.930 5.251 4.320 0.000 0.000 0.291 44 A C -1.495 176.120 177.584 0.051 0.000 1.086 44 A CA -0.577 51.486 52.037 0.043 0.000 0.677 44 A CB 2.174 21.200 19.000 0.044 0.000 1.278 44 A HN 1.118 nan 8.150 nan 0.000 0.414 45 N N -0.210 118.525 118.700 0.058 0.000 2.598 45 N HA 0.392 5.132 4.740 0.000 0.000 0.263 45 N C -1.833 173.727 175.510 0.083 0.000 1.254 45 N CA -0.585 52.511 53.050 0.076 0.000 0.863 45 N CB 1.140 39.678 38.487 0.085 0.000 1.586 45 N HN 0.532 nan 8.380 nan 0.000 0.491 46 L N 1.055 122.334 121.223 0.093 0.000 3.186 46 L HA 0.209 4.549 4.340 0.000 0.000 0.292 46 L C 0.541 177.468 176.870 0.095 0.000 1.303 46 L CA -0.615 54.275 54.840 0.084 0.000 0.940 46 L CB -0.250 41.846 42.059 0.062 0.000 1.358 46 L HN 0.606 nan 8.230 nan 0.000 0.581 47 H N 1.401 120.491 119.070 0.035 0.000 3.064 47 H HA 0.005 4.562 4.556 0.000 0.000 0.329 47 H C 1.167 176.512 175.328 0.028 0.000 1.020 47 H CA 1.916 57.982 56.048 0.030 0.000 1.402 47 H CB 1.138 30.914 29.762 0.022 0.000 1.379 47 H HN 0.550 nan 8.280 nan 0.000 0.594 48 G N 4.033 112.626 108.800 -0.345 0.000 2.162 48 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 48 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 48 G C 0.149 175.029 174.900 -0.034 0.000 0.976 48 G CA 0.594 45.623 45.100 -0.119 0.000 0.655 48 G HN 0.639 nan 8.290 nan 0.000 0.533 49 K N -0.589 119.794 120.400 -0.029 0.000 2.208 49 K HA 0.723 5.043 4.320 0.000 0.000 0.247 49 K C -0.454 176.147 176.600 0.001 0.000 0.953 49 K CA -0.831 55.459 56.287 0.006 0.000 0.837 49 K CB 2.743 35.260 32.500 0.028 0.000 1.131 49 K HN 0.058 nan 8.250 nan 0.000 0.431 50 V N 3.006 122.927 119.914 0.012 0.000 2.588 50 V HA 0.327 4.447 4.120 0.000 0.000 0.304 50 V C -0.725 175.372 176.094 0.006 0.000 1.042 50 V CA -0.993 61.313 62.300 0.011 0.000 0.877 50 V CB 1.772 33.601 31.823 0.010 0.000 0.996 50 V HN 0.622 nan 8.190 nan 0.000 0.425 51 L N 3.985 125.204 121.223 -0.006 0.000 2.282 51 L HA 0.785 5.125 4.340 0.000 0.000 0.288 51 L C 0.444 177.270 176.870 -0.072 0.000 1.033 51 L CA 0.017 54.837 54.840 -0.033 0.000 0.807 51 L CB 1.238 43.281 42.059 -0.026 0.000 1.209 51 L HN 0.842 nan 8.230 nan 0.000 0.423 52 G N 5.860 114.606 108.800 -0.091 0.000 2.356 52 G HA2 0.565 4.525 3.960 0.000 0.000 0.322 52 G HA3 0.565 4.525 3.960 0.000 0.000 0.322 52 G C -0.965 173.796 174.900 -0.232 0.000 1.125 52 G CA -0.604 44.420 45.100 -0.127 0.000 0.885 52 G HN 0.584 nan 8.290 nan 0.000 0.467 53 L N 2.230 123.251 121.223 -0.336 0.000 2.305 53 L HA 0.516 4.856 4.340 0.000 0.000 0.284 53 L C -0.408 176.112 176.870 -0.583 0.000 1.013 53 L CA -1.072 53.402 54.840 -0.610 0.000 0.819 53 L CB 2.021 43.534 42.059 -0.909 0.000 1.227 53 L HN 0.312 nan 8.230 nan 0.000 0.417 54 V N 4.835 124.475 119.914 -0.455 0.000 2.327 54 V HA 0.447 4.567 4.120 0.000 0.000 0.272 54 V C -1.080 175.015 176.094 0.001 0.000 1.019 54 V CA -0.160 61.984 62.300 -0.261 0.000 0.814 54 V CB 0.712 32.378 31.823 -0.262 0.000 1.040 54 V HN 0.418 nan 8.190 nan 0.000 0.440 55 F N 6.581 126.433 119.950 -0.164 0.000 2.313 55 F HA 0.478 5.004 4.527 -0.000 0.000 0.369 55 F C 0.685 176.403 175.800 -0.136 0.000 1.109 55 F CA -1.318 56.582 58.000 -0.166 0.000 1.132 55 F CB 1.380 40.303 39.000 -0.128 0.000 1.291 55 F HN 0.337 nan 8.300 nan 0.000 0.496 56 L N 1.796 123.014 121.223 -0.009 0.000 2.456 56 L HA -0.062 4.278 4.340 0.000 0.000 0.224 56 L C 0.805 177.647 176.870 -0.046 0.000 1.148 56 L CA 1.178 55.995 54.840 -0.038 0.000 0.825 56 L CB -0.601 41.393 42.059 -0.109 0.000 0.937 56 L HN 0.293 nan 8.230 nan 0.000 0.450 57 K N 0.290 120.618 120.400 -0.119 0.000 2.664 57 K HA 0.554 4.874 4.320 0.000 0.000 0.234 57 K C -0.515 176.074 176.600 -0.019 0.000 0.980 57 K CA -0.290 55.968 56.287 -0.049 0.000 0.996 57 K CB 0.864 33.254 32.500 -0.184 0.000 1.190 57 K HN -0.022 nan 8.250 nan 0.000 0.479 58 A N 2.434 125.293 122.820 0.064 0.000 2.616 58 A HA 0.243 4.563 4.320 0.000 0.000 0.234 58 A C -0.016 177.590 177.584 0.036 0.000 1.024 58 A CA 0.968 53.062 52.037 0.096 0.000 0.758 58 A CB -0.026 19.028 19.000 0.090 0.000 0.939 58 A HN 0.680 nan 8.150 nan 0.000 0.510 59 S N 1.529 117.266 115.700 0.061 0.000 2.511 59 S HA 0.367 4.837 4.470 0.000 0.000 0.233 59 S C 0.830 175.483 174.600 0.088 0.000 1.104 59 S CA 0.038 58.233 58.200 -0.008 0.000 1.129 59 S CB 0.546 63.626 63.200 -0.200 0.000 1.159 59 S HN 0.756 nan 8.310 nan 0.000 0.451 60 T N 4.381 118.984 114.554 0.082 0.000 2.821 60 T HA -0.122 4.228 4.350 0.000 0.000 0.267 60 T C 2.064 176.816 174.700 0.086 0.000 1.046 60 T CA 1.674 63.830 62.100 0.092 0.000 1.139 60 T CB -0.156 68.749 68.868 0.061 0.000 0.871 60 T HN 0.810 nan 8.240 nan 0.000 0.454 61 R N 0.970 121.508 120.500 0.062 0.000 2.075 61 R HA -0.036 4.305 4.340 0.000 0.000 0.232 61 R C 2.150 178.495 176.300 0.075 0.000 1.126 61 R CA 1.700 57.833 56.100 0.056 0.000 0.963 61 R CB -1.105 29.223 30.300 0.046 0.000 0.858 61 R HN 0.152 nan 8.270 nan 0.000 0.435 62 T N 0.627 115.233 114.554 0.087 0.000 2.904 62 T HA -0.051 4.299 4.350 0.000 0.000 0.267 62 T C 1.770 176.689 174.700 0.366 0.000 1.059 62 T CA 1.347 63.539 62.100 0.154 0.000 1.137 62 T CB -0.159 68.690 68.868 -0.032 0.000 0.879 62 T HN 0.353 nan 8.240 nan 0.000 0.467 63 R N 0.580 121.309 120.500 0.381 0.000 2.075 63 R HA -0.011 4.329 4.340 0.000 0.000 0.232 63 R C 2.480 178.898 176.300 0.197 0.000 1.126 63 R CA 1.079 57.433 56.100 0.423 0.000 0.963 63 R CB -0.632 29.857 30.300 0.315 0.000 0.858 63 R HN 0.258 nan 8.270 nan 0.000 0.435 64 V N 0.781 120.764 119.914 0.115 0.000 2.343 64 V HA -0.222 3.898 4.120 0.000 0.000 0.247 64 V C 2.166 178.259 176.094 -0.001 0.000 1.051 64 V CA 2.487 64.808 62.300 0.035 0.000 1.036 64 V CB -0.225 31.612 31.823 0.024 0.000 0.654 64 V HN 0.685 nan 8.190 nan 0.000 0.451 65 S N -0.560 115.138 115.700 -0.003 0.000 2.368 65 S HA -0.199 4.271 4.470 0.000 0.000 0.225 65 S C 1.952 176.463 174.600 -0.148 0.000 1.030 65 S CA 1.829 59.964 58.200 -0.109 0.000 0.999 65 S CB -0.980 62.118 63.200 -0.169 0.000 0.844 65 S HN 0.541 nan 8.310 nan 0.000 0.459 66 F N 2.144 122.084 119.950 -0.017 0.000 2.146 66 F HA 0.014 4.541 4.527 0.001 0.000 0.298 66 F C 3.182 178.908 175.800 -0.123 0.000 1.096 66 F CA 1.445 59.427 58.000 -0.030 0.000 1.275 66 F CB -1.106 37.922 39.000 0.048 0.000 1.008 66 F HN 0.311 nan 8.300 nan 0.000 0.480 67 T N -0.881 113.675 114.554 0.002 0.000 2.777 67 T HA -0.116 4.234 4.350 0.000 0.000 0.266 67 T C 2.079 176.480 174.700 -0.498 0.000 1.040 67 T CA 1.593 63.509 62.100 -0.306 0.000 1.141 67 T CB -0.505 68.155 68.868 -0.347 0.000 0.868 67 T HN 0.011 nan 8.240 nan 0.000 0.444 68 V N 1.687 121.450 119.914 -0.252 0.000 2.626 68 V HA 0.027 4.147 4.120 0.000 0.000 0.252 68 V C 2.999 179.060 176.094 -0.055 0.000 1.067 68 V CA 1.425 63.655 62.300 -0.117 0.000 1.081 68 V CB -1.240 30.558 31.823 -0.041 0.000 0.686 68 V HN 0.613 nan 8.190 nan 0.000 0.468 69 A N -0.250 122.518 122.820 -0.086 0.000 1.877 69 A HA -0.250 4.070 4.320 0.000 0.000 0.216 69 A C 2.153 179.742 177.584 0.009 0.000 1.186 69 A CA 2.310 54.316 52.037 -0.051 0.000 0.620 69 A CB -0.499 18.448 19.000 -0.089 0.000 0.822 69 A HN 0.447 nan 8.150 nan 0.000 0.443 70 M N -1.542 118.055 119.600 -0.004 0.000 2.175 70 M HA -0.053 4.427 4.480 0.000 0.000 0.264 70 M C 1.777 178.170 176.300 0.156 0.000 1.063 70 M CA 1.381 56.709 55.300 0.047 0.000 1.119 70 M CB -0.694 31.910 32.600 0.007 0.000 1.377 70 M HN 0.437 nan 8.290 nan 0.000 0.415 71 Y N 0.612 120.921 120.300 0.016 0.000 2.128 71 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 71 Y C 2.420 178.329 175.900 0.014 0.000 1.154 71 Y CA 1.516 59.622 58.100 0.009 0.000 1.149 71 Y CB -1.361 37.102 38.460 0.005 0.000 0.976 71 Y HN 0.425 nan 8.280 nan 0.000 0.505 72 Q N -0.520 119.391 119.800 0.185 0.000 2.364 72 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 72 Q C 1.805 177.859 176.000 0.090 0.000 0.970 72 Q CA 0.699 56.568 55.803 0.110 0.000 0.888 72 Q CB -0.140 28.646 28.738 0.080 0.000 0.951 72 Q HN 0.461 nan 8.270 nan 0.000 0.469 73 L N -0.977 120.304 121.223 0.096 0.000 2.592 73 L HA 0.148 4.488 4.340 0.000 0.000 0.227 73 L C 1.010 177.936 176.870 0.093 0.000 1.127 73 L CA 0.349 55.238 54.840 0.082 0.000 0.884 73 L CB 0.119 42.220 42.059 0.071 0.000 1.065 73 L HN 0.371 nan 8.230 nan 0.000 0.457 74 G N 0.085 108.948 108.800 0.104 0.000 2.136 74 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 74 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 74 G C 0.406 175.340 174.900 0.056 0.000 0.989 74 G CA -0.035 45.122 45.100 0.095 0.000 0.682 74 G HN 0.510 nan 8.290 nan 0.000 0.522 75 G N -1.728 107.123 108.800 0.085 0.000 2.705 75 G HA2 0.666 4.626 3.960 0.000 0.000 0.299 75 G HA3 0.666 4.626 3.960 0.000 0.000 0.299 75 G C -0.393 174.579 174.900 0.119 0.000 1.315 75 G CA -0.361 44.769 45.100 0.051 0.000 1.045 75 G HN 0.245 nan 8.290 nan 0.000 0.517 76 Q N -1.512 118.338 119.800 0.084 0.000 2.306 76 Q HA 0.696 5.036 4.340 0.000 0.000 0.269 76 Q C -0.836 175.237 176.000 0.121 0.000 1.053 76 Q CA -0.615 55.280 55.803 0.154 0.000 0.879 76 Q CB 2.279 31.049 28.738 0.054 0.000 1.344 76 Q HN 0.281 nan 8.270 nan 0.000 0.464 77 V N 1.275 121.272 119.914 0.139 0.000 2.925 77 V HA 0.616 4.736 4.120 0.000 0.000 0.311 77 V C -0.600 175.489 176.094 -0.010 0.000 1.104 77 V CA -0.665 61.637 62.300 0.004 0.000 0.954 77 V CB 2.413 34.159 31.823 -0.128 0.000 1.022 77 V HN 0.600 nan 8.190 nan 0.000 0.427 78 I N 2.118 122.650 120.570 -0.062 0.000 2.607 78 I HA 0.399 4.569 4.170 0.000 0.000 0.290 78 I C -1.427 174.610 176.117 -0.134 0.000 1.129 78 I CA -0.465 60.793 61.300 -0.070 0.000 1.042 78 I CB 2.368 40.338 38.000 -0.050 0.000 1.242 78 I HN 0.558 nan 8.210 nan 0.000 0.421 79 D N 6.694 127.009 120.400 -0.142 0.000 2.280 79 D HA 0.484 5.124 4.640 0.000 0.000 0.243 79 D C -0.878 175.328 176.300 -0.157 0.000 1.129 79 D CA -0.077 53.794 54.000 -0.213 0.000 0.848 79 D CB 0.991 41.678 40.800 -0.190 0.000 1.107 79 D HN 0.127 nan 8.370 nan 0.000 0.471 92 P HA 0.005 nan 4.420 nan 0.000 0.266 92 P C 0.936 178.128 177.300 -0.179 0.000 1.195 92 P CA -0.231 62.793 63.100 -0.126 0.000 0.768 92 P CB 0.750 32.360 31.700 -0.150 0.000 0.838 93 V N 2.348 122.125 119.914 -0.230 0.000 2.490 93 V HA -0.273 3.847 4.120 0.000 0.000 0.250 93 V C 1.979 177.817 176.094 -0.427 0.000 1.061 93 V CA 1.763 63.829 62.300 -0.389 0.000 1.064 93 V CB -1.233 30.258 31.823 -0.554 0.000 0.670 93 V HN 0.607 nan 8.190 nan 0.000 0.461 94 R N 0.518 120.748 120.500 -0.450 0.000 2.152 94 R HA -0.141 4.199 4.340 0.000 0.000 0.232 94 R C 1.668 177.702 176.300 -0.443 0.000 1.117 94 R CA 1.968 57.644 56.100 -0.708 0.000 0.981 94 R CB -0.858 28.634 30.300 -1.347 0.000 0.870 94 R HN 0.463 nan 8.270 nan 0.000 0.451 95 D N 0.743 120.965 120.400 -0.296 0.000 2.110 95 D HA -0.131 4.509 4.640 0.000 0.000 0.202 95 D C 2.014 178.241 176.300 -0.123 0.000 0.975 95 D CA 2.123 56.014 54.000 -0.180 0.000 0.839 95 D CB -0.548 40.173 40.800 -0.132 0.000 0.996 95 D HN 0.324 nan 8.370 nan 0.000 0.464 96 T N -0.392 114.098 114.554 -0.105 0.000 2.881 96 T HA -0.049 4.301 4.350 0.000 0.000 0.270 96 T C 1.882 176.588 174.700 0.009 0.000 1.068 96 T CA 1.650 63.733 62.100 -0.028 0.000 1.131 96 T CB -0.171 68.713 68.868 0.027 0.000 0.871 96 T HN 0.062 nan 8.240 nan 0.000 0.479 97 A N 1.415 124.214 122.820 -0.035 0.000 1.873 97 A HA 0.062 4.382 4.320 0.000 0.000 0.215 97 A C 2.553 180.164 177.584 0.044 0.000 1.186 97 A CA 1.338 53.419 52.037 0.072 0.000 0.616 97 A CB -0.629 18.399 19.000 0.046 0.000 0.823 97 A HN 0.571 nan 8.150 nan 0.000 0.442 98 R N -0.971 119.527 120.500 -0.003 0.000 2.096 98 R HA -0.079 4.261 4.340 0.000 0.000 0.235 98 R C 2.133 178.374 176.300 -0.100 0.000 1.127 98 R CA 1.370 57.460 56.100 -0.016 0.000 0.968 98 R CB -0.555 29.735 30.300 -0.018 0.000 0.861 98 R HN 0.423 nan 8.270 nan 0.000 0.440 99 V N 0.771 120.600 119.914 -0.141 0.000 2.307 99 V HA -0.185 3.935 4.120 0.000 0.000 0.245 99 V C 1.879 177.719 176.094 -0.424 0.000 1.045 99 V CA 1.566 63.687 62.300 -0.299 0.000 1.024 99 V CB -0.204 31.494 31.823 -0.208 0.000 0.651 99 V HN 0.172 nan 8.190 nan 0.000 0.449 100 L N 1.465 122.590 121.223 -0.163 0.000 2.042 100 L HA -0.027 4.313 4.340 0.000 0.000 0.210 100 L C 2.647 179.477 176.870 -0.067 0.000 1.076 100 L CA 2.354 57.160 54.840 -0.056 0.000 0.749 100 L CB -1.672 40.421 42.059 0.057 0.000 0.893 100 L HN 0.432 nan 8.230 nan 0.000 0.432 101 G N -1.382 107.385 108.800 -0.055 0.000 2.501 101 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 101 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 101 G C 1.651 176.516 174.900 -0.058 0.000 1.114 101 G CA 0.302 45.385 45.100 -0.027 0.000 0.757 101 G HN 0.206 nan 8.290 nan 0.000 0.559 102 R N -0.999 119.398 120.500 -0.171 0.000 2.280 102 R HA 0.181 4.521 4.340 0.000 0.000 0.195 102 R C 1.225 177.524 176.300 -0.001 0.000 0.935 102 R CA 0.181 56.192 56.100 -0.150 0.000 1.033 102 R CB -0.161 29.975 30.300 -0.274 0.000 0.964 102 R HN 0.468 nan 8.270 nan 0.000 0.489 103 Y N -0.487 119.820 120.300 0.012 0.000 2.539 103 Y HA 0.144 4.694 4.550 0.000 0.000 0.284 103 Y C 1.347 177.247 175.900 0.001 0.000 1.134 103 Y CA -0.796 57.307 58.100 0.005 0.000 1.251 103 Y CB -0.323 38.138 38.460 0.001 0.000 1.260 103 Y HN -0.257 nan 8.280 nan 0.000 0.528 104 V N -2.059 117.952 119.914 0.161 0.000 3.193 104 V HA 0.469 4.589 4.120 0.000 0.000 0.320 104 V C 0.263 176.387 176.094 0.051 0.000 1.112 104 V CA -0.721 61.629 62.300 0.082 0.000 1.026 104 V CB 2.009 33.864 31.823 0.055 0.000 1.128 104 V HN 0.113 nan 8.190 nan 0.000 0.452 105 D N 0.649 121.069 120.400 0.033 0.000 2.379 105 D HA 0.360 5.000 4.640 0.000 0.000 0.208 105 D C 0.613 176.924 176.300 0.018 0.000 1.065 105 D CA 1.186 55.203 54.000 0.027 0.000 0.848 105 D CB 1.406 42.223 40.800 0.029 0.000 0.949 105 D HN 0.969 nan 8.370 nan 0.000 0.509 106 G N 0.462 109.266 108.800 0.007 0.000 2.667 106 G HA2 0.539 4.499 3.960 0.000 0.000 0.294 106 G HA3 0.539 4.499 3.960 0.000 0.000 0.294 106 G C -1.850 173.029 174.900 -0.036 0.000 1.467 106 G CA -0.661 44.435 45.100 -0.006 0.000 0.852 106 G HN 0.001 nan 8.290 nan 0.000 0.521 107 L N 0.588 121.778 121.223 -0.056 0.000 2.410 107 L HA 0.770 5.110 4.340 0.000 0.000 0.270 107 L C 0.154 176.927 176.870 -0.161 0.000 0.983 107 L CA -1.027 53.746 54.840 -0.112 0.000 0.822 107 L CB 2.417 44.417 42.059 -0.098 0.000 1.285 107 L HN 0.779 nan 8.230 nan 0.000 0.409 108 A N 4.743 127.411 122.820 -0.252 0.000 2.273 108 A HA 0.788 5.108 4.320 0.000 0.000 0.315 108 A C -0.865 176.604 177.584 -0.191 0.000 1.256 108 A CA -0.413 51.412 52.037 -0.354 0.000 0.851 108 A CB 0.965 19.466 19.000 -0.832 0.000 1.172 108 A HN 0.730 nan 8.150 nan 0.000 0.508 109 I N 1.460 121.938 120.570 -0.154 0.000 2.689 109 I HA 0.659 4.829 4.170 0.000 0.000 0.299 109 I C -0.763 175.281 176.117 -0.122 0.000 1.059 109 I CA -0.950 60.285 61.300 -0.108 0.000 1.055 109 I CB 1.811 39.608 38.000 -0.338 0.000 1.243 109 I HN 0.622 nan 8.210 nan 0.000 0.425 110 R N 5.259 125.698 120.500 -0.102 0.000 2.320 110 R HA 0.449 4.789 4.340 0.000 0.000 0.319 110 R C -0.822 175.298 176.300 -0.301 0.000 0.969 110 R CA -0.388 55.537 56.100 -0.292 0.000 0.857 110 R CB 1.805 31.797 30.300 -0.513 0.000 1.160 110 R HN 0.870 nan 8.270 nan 0.000 0.491 111 T N -1.603 112.772 114.554 -0.299 0.000 2.773 111 T HA 0.469 4.819 4.350 0.000 0.000 0.278 111 T C 0.603 175.055 174.700 -0.413 0.000 1.011 111 T CA -0.627 61.274 62.100 -0.333 0.000 1.014 111 T CB 0.805 69.639 68.868 -0.056 0.000 1.293 111 T HN 0.188 nan 8.240 nan 0.000 0.554 112 F N 0.812 120.783 119.950 0.034 0.000 2.298 112 F HA 0.554 5.081 4.527 0.000 0.000 0.282 112 F C 1.892 177.720 175.800 0.047 0.000 1.045 112 F CA 0.148 58.167 58.000 0.033 0.000 1.280 112 F CB -0.657 38.364 39.000 0.036 0.000 1.114 112 F HN 0.738 nan 8.300 nan 0.000 0.546 113 A N 0.654 123.624 122.820 0.251 0.000 2.409 113 A HA 0.202 4.522 4.320 0.000 0.000 0.267 113 A C 1.195 178.845 177.584 0.110 0.000 1.127 113 A CA -0.332 51.797 52.037 0.153 0.000 0.795 113 A CB 0.595 19.673 19.000 0.131 0.000 1.061 113 A HN 0.374 nan 8.150 nan 0.000 0.502 114 Q N 2.027 121.877 119.800 0.084 0.000 2.084 114 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 114 Q C 1.945 177.983 176.000 0.063 0.000 0.978 114 Q CA 2.778 58.624 55.803 0.072 0.000 0.844 114 Q CB -0.492 28.264 28.738 0.030 0.000 0.898 114 Q HN 0.893 nan 8.270 nan 0.000 0.426 115 T N -0.654 113.926 114.554 0.043 0.000 2.803 115 T HA -0.212 4.138 4.350 0.000 0.000 0.269 115 T C 1.600 176.345 174.700 0.075 0.000 1.052 115 T CA 1.662 63.788 62.100 0.042 0.000 1.136 115 T CB -0.245 68.635 68.868 0.021 0.000 0.864 115 T HN 0.563 nan 8.240 nan 0.000 0.467 116 E N -0.426 119.837 120.200 0.104 0.000 2.072 116 E HA -0.087 4.263 4.350 0.000 0.000 0.190 116 E C 2.162 178.905 176.600 0.239 0.000 0.982 116 E CA 0.925 57.413 56.400 0.147 0.000 0.803 116 E CB -0.291 29.515 29.700 0.177 0.000 0.755 116 E HN 0.436 nan 8.360 nan 0.000 0.453 117 L N 1.636 122.978 121.223 0.198 0.000 2.042 117 L HA -0.193 4.147 4.340 0.000 0.000 0.210 117 L C 1.750 178.741 176.870 0.202 0.000 1.076 117 L CA 1.940 56.898 54.840 0.196 0.000 0.749 117 L CB -0.285 41.831 42.059 0.095 0.000 0.893 117 L HN 0.150 nan 8.230 nan 0.000 0.432 118 E N -1.032 119.255 120.200 0.144 0.000 2.150 118 E HA -0.181 4.169 4.350 0.000 0.000 0.193 118 E C 2.006 178.695 176.600 0.148 0.000 0.985 118 E CA 0.777 57.251 56.400 0.123 0.000 0.814 118 E CB -0.100 29.647 29.700 0.078 0.000 0.752 118 E HN 0.501 nan 8.360 nan 0.000 0.466 119 E N 0.368 120.653 120.200 0.142 0.000 2.051 119 E HA -0.173 4.177 4.350 0.000 0.000 0.192 119 E C 1.845 178.561 176.600 0.193 0.000 0.991 119 E CA 1.110 57.590 56.400 0.134 0.000 0.799 119 E CB -0.196 29.525 29.700 0.036 0.000 0.748 119 E HN 0.393 nan 8.360 nan 0.000 0.449 120 Y N 0.804 121.191 120.300 0.144 0.000 2.097 120 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 120 Y C 2.490 178.463 175.900 0.122 0.000 1.152 120 Y CA 1.448 59.625 58.100 0.129 0.000 1.136 120 Y CB -0.532 37.969 38.460 0.068 0.000 0.975 120 Y HN 0.067 nan 8.280 nan 0.000 0.498 121 A N -0.752 122.222 122.820 0.258 0.000 1.940 121 A HA -0.289 4.031 4.320 0.000 0.000 0.219 121 A C 2.144 179.780 177.584 0.088 0.000 1.176 121 A CA 2.087 54.210 52.037 0.144 0.000 0.631 121 A CB -1.037 18.028 19.000 0.108 0.000 0.814 121 A HN 0.635 nan 8.150 nan 0.000 0.446 122 H N -2.105 116.958 119.070 -0.013 0.000 2.389 122 H HA -0.114 4.442 4.556 0.000 0.000 0.299 122 H C 1.489 176.647 175.328 -0.282 0.000 1.081 122 H CA 2.018 57.959 56.048 -0.178 0.000 1.345 122 H CB -0.030 29.561 29.762 -0.286 0.000 1.393 122 H HN 0.585 nan 8.280 nan 0.000 0.520 123 Y N -0.271 120.133 120.300 0.173 0.000 2.503 123 Y HA 0.242 4.792 4.550 0.000 0.000 0.277 123 Y C 2.753 178.671 175.900 0.030 0.000 1.102 123 Y CA 0.620 58.779 58.100 0.097 0.000 1.261 123 Y CB -0.231 38.269 38.460 0.065 0.000 1.096 123 Y HN 0.246 nan 8.280 nan 0.000 0.546 124 A N 0.162 123.093 122.820 0.186 0.000 1.892 124 A HA 0.022 4.342 4.320 0.000 0.000 0.218 124 A C 2.287 179.907 177.584 0.060 0.000 1.188 124 A CA 2.005 54.117 52.037 0.125 0.000 0.631 124 A CB -1.364 17.721 19.000 0.142 0.000 0.822 124 A HN 0.730 nan 8.150 nan 0.000 0.447 125 G N -1.488 107.329 108.800 0.027 0.000 2.159 125 G HA2 -0.221 3.739 3.960 0.000 0.000 0.256 125 G HA3 -0.221 3.739 3.960 0.000 0.000 0.256 125 G C 0.204 175.109 174.900 0.008 0.000 0.977 125 G CA 0.542 45.642 45.100 0.000 0.000 0.652 125 G HN 1.601 nan 8.290 nan 0.000 0.531 126 I N -3.130 117.452 120.570 0.021 0.000 2.969 126 I HA 0.721 4.891 4.170 0.000 0.000 0.307 126 I C -2.385 173.746 176.117 0.024 0.000 1.149 126 I CA -3.228 58.085 61.300 0.021 0.000 1.008 126 I CB 2.098 40.112 38.000 0.023 0.000 1.232 126 I HN -0.122 nan 8.210 nan 0.000 0.435 127 P HA 0.064 nan 4.420 nan 0.000 0.265 127 P C -0.693 176.616 177.300 0.015 0.000 1.187 127 P CA 0.056 63.168 63.100 0.020 0.000 0.766 127 P CB 1.151 32.862 31.700 0.018 0.000 0.820 128 V N 4.846 124.771 119.914 0.019 0.000 2.540 128 V HA 0.417 4.537 4.120 0.000 0.000 0.302 128 V C 0.450 176.545 176.094 0.003 0.000 1.035 128 V CA -0.612 61.692 62.300 0.006 0.000 0.873 128 V CB 1.760 33.606 31.823 0.038 0.000 0.992 128 V HN 0.390 nan 8.190 nan 0.000 0.428 129 I N 3.695 124.249 120.570 -0.027 0.000 2.433 129 I HA 0.387 4.557 4.170 0.000 0.000 0.292 129 I C -0.072 176.030 176.117 -0.025 0.000 1.001 129 I CA -0.654 60.645 61.300 -0.001 0.000 1.119 129 I CB 1.917 39.933 38.000 0.026 0.000 1.289 129 I HN 0.522 nan 8.210 nan 0.000 0.438 130 N N 4.995 123.710 118.700 0.025 0.000 2.402 130 N HA 0.172 4.912 4.740 0.000 0.000 0.259 130 N C 0.523 176.057 175.510 0.040 0.000 1.167 130 N CA 0.055 53.114 53.050 0.015 0.000 0.949 130 N CB 1.421 39.937 38.487 0.049 0.000 1.212 130 N HN 0.767 nan 8.380 nan 0.000 0.493 131 A N 3.909 126.692 122.820 -0.061 0.000 2.208 131 A HA 0.268 4.588 4.320 0.000 0.000 0.209 131 A C 0.517 177.993 177.584 -0.179 0.000 1.161 131 A CA 0.242 52.248 52.037 -0.052 0.000 0.782 131 A CB -0.079 18.746 19.000 -0.291 0.000 0.816 131 A HN 0.709 nan 8.150 nan 0.000 0.477 132 L N -1.036 120.054 121.223 -0.222 0.000 5.364 132 L HA 0.101 4.441 4.340 0.000 0.000 0.235 132 L C -0.757 175.970 176.870 -0.238 0.000 1.103 132 L CA 0.035 54.655 54.840 -0.367 0.000 0.819 132 L CB 0.647 42.347 42.059 -0.598 0.000 1.492 132 L HN 0.383 nan 8.230 nan 0.000 0.276 133 T N -2.074 112.399 114.554 -0.134 0.000 2.838 133 T HA 0.442 4.792 4.350 0.000 0.000 0.292 133 T C 0.181 174.896 174.700 0.026 0.000 1.113 133 T CA -0.670 61.405 62.100 -0.043 0.000 1.008 133 T CB 1.883 70.779 68.868 0.047 0.000 1.259 133 T HN 0.457 nan 8.240 nan 0.000 0.520 134 D N -0.580 119.888 120.400 0.113 0.000 2.219 134 D HA -0.037 4.603 4.640 0.000 0.000 0.205 134 D C 1.486 177.903 176.300 0.194 0.000 0.970 134 D CA 1.405 55.499 54.000 0.157 0.000 0.851 134 D CB -0.167 40.754 40.800 0.201 0.000 0.943 134 D HN 0.731 nan 8.370 nan 0.000 0.488 135 H N -0.360 118.775 119.070 0.108 0.000 2.431 135 H HA 0.249 4.806 4.556 0.000 0.000 0.295 135 H C 0.308 175.764 175.328 0.214 0.000 1.038 135 H CA 0.791 56.946 56.048 0.179 0.000 1.360 135 H CB 0.671 30.504 29.762 0.119 0.000 1.433 135 H HN -0.033 nan 8.280 nan 0.000 0.536 136 E N -1.312 118.944 120.200 0.093 0.000 2.449 136 E HA 0.170 4.520 4.350 0.000 0.000 0.278 136 E C -1.363 175.290 176.600 0.088 0.000 0.992 136 E CA -0.744 55.677 56.400 0.035 0.000 0.807 136 E CB 2.209 31.927 29.700 0.030 0.000 1.350 136 E HN 0.345 nan 8.360 nan 0.000 0.462 137 H N 1.541 120.594 119.070 -0.028 0.000 2.696 137 H HA 0.164 4.720 4.556 0.000 0.000 0.221 137 H C -2.054 173.268 175.328 -0.011 0.000 1.399 137 H CA -1.814 54.225 56.048 -0.016 0.000 1.408 137 H CB 0.930 30.677 29.762 -0.025 0.000 1.853 137 H HN 0.228 nan 8.280 nan 0.000 0.546 138 P HA -0.164 nan 4.420 nan 0.000 0.216 138 P C 1.324 178.638 177.300 0.023 0.000 1.153 138 P CA 1.066 64.199 63.100 0.054 0.000 0.848 138 P CB 0.260 31.999 31.700 0.065 0.000 0.787 139 C N -0.575 118.774 119.300 0.082 0.000 2.425 139 C HA -0.111 4.349 4.460 0.000 0.000 0.277 139 C C 3.043 177.973 174.990 -0.100 0.000 1.280 139 C CA 1.266 60.298 59.018 0.023 0.000 1.744 139 C CB -1.861 25.944 27.740 0.108 0.000 1.989 139 C HN 0.272 nan 8.230 nan 0.000 0.491 140 Q N 1.012 120.644 119.800 -0.279 0.000 2.050 140 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 140 Q C 2.028 177.921 176.000 -0.179 0.000 0.980 140 Q CA 2.048 57.611 55.803 -0.401 0.000 0.840 140 Q CB -0.410 27.746 28.738 -0.971 0.000 0.898 140 Q HN 0.458 nan 8.270 nan 0.000 0.424 141 V N 0.575 120.398 119.914 -0.151 0.000 2.515 141 V HA -0.207 3.913 4.120 0.000 0.000 0.250 141 V C 2.354 178.424 176.094 -0.040 0.000 1.058 141 V CA 1.458 63.710 62.300 -0.080 0.000 1.064 141 V CB -0.739 31.029 31.823 -0.091 0.000 0.675 141 V HN 0.537 nan 8.190 nan 0.000 0.461 142 V N -0.765 119.124 119.914 -0.040 0.000 2.427 142 V HA -0.113 4.008 4.120 0.000 0.000 0.248 142 V C 2.451 178.543 176.094 -0.005 0.000 1.051 142 V CA 1.862 64.151 62.300 -0.019 0.000 1.048 142 V CB -1.264 30.549 31.823 -0.016 0.000 0.666 142 V HN 0.370 nan 8.190 nan 0.000 0.456 143 A N 0.574 123.383 122.820 -0.020 0.000 1.930 143 A HA -0.163 4.157 4.320 0.000 0.000 0.217 143 A C 1.954 179.558 177.584 0.033 0.000 1.175 143 A CA 1.769 53.807 52.037 0.001 0.000 0.627 143 A CB -0.728 18.253 19.000 -0.033 0.000 0.815 143 A HN 0.592 nan 8.150 nan 0.000 0.443 144 D N -0.118 120.308 120.400 0.043 0.000 2.144 144 D HA -0.101 4.539 4.640 0.000 0.000 0.200 144 D C 1.755 178.108 176.300 0.088 0.000 0.978 144 D CA 0.815 54.874 54.000 0.099 0.000 0.833 144 D CB -0.262 40.652 40.800 0.191 0.000 0.961 144 D HN 0.243 nan 8.370 nan 0.000 0.470 145 L N 1.015 122.271 121.223 0.054 0.000 2.046 145 L HA -0.082 4.258 4.340 0.000 0.000 0.208 145 L C 2.442 179.348 176.870 0.061 0.000 1.077 145 L CA 0.999 55.866 54.840 0.046 0.000 0.747 145 L CB -1.143 40.923 42.059 0.010 0.000 0.896 145 L HN 0.105 nan 8.230 nan 0.000 0.432 146 L N -1.041 120.218 121.223 0.060 0.000 2.042 146 L HA -0.275 4.066 4.340 0.000 0.000 0.210 146 L C 2.294 179.211 176.870 0.078 0.000 1.076 146 L CA 1.742 56.625 54.840 0.071 0.000 0.749 146 L CB -0.337 41.770 42.059 0.080 0.000 0.893 146 L HN 0.336 nan 8.230 nan 0.000 0.432 147 T N 0.143 114.745 114.554 0.080 0.000 2.746 147 T HA -0.171 4.179 4.350 0.000 0.000 0.267 147 T C 1.882 176.647 174.700 0.109 0.000 1.039 147 T CA 1.521 63.668 62.100 0.079 0.000 1.142 147 T CB -0.196 68.712 68.868 0.067 0.000 0.866 147 T HN 0.262 nan 8.240 nan 0.000 0.444 148 I N 1.019 121.674 120.570 0.143 0.000 2.179 148 I HA -0.189 3.981 4.170 0.000 0.000 0.242 148 I C 2.795 179.065 176.117 0.254 0.000 1.088 148 I CA 1.274 62.718 61.300 0.239 0.000 1.357 148 I CB -0.343 37.757 38.000 0.168 0.000 1.051 148 I HN 0.117 nan 8.210 nan 0.000 0.409 149 R N 1.781 122.366 120.500 0.141 0.000 2.083 149 R HA -0.215 4.125 4.340 0.000 0.000 0.237 149 R C 1.939 178.282 176.300 0.071 0.000 1.137 149 R CA 1.892 58.052 56.100 0.099 0.000 0.951 149 R CB -0.531 29.799 30.300 0.051 0.000 0.851 149 R HN 0.399 nan 8.270 nan 0.000 0.434 150 E N -0.622 119.610 120.200 0.053 0.000 2.204 150 E HA -0.132 4.218 4.350 0.000 0.000 0.194 150 E C 1.581 178.167 176.600 -0.022 0.000 0.989 150 E CA 1.402 57.813 56.400 0.019 0.000 0.824 150 E CB -0.105 29.615 29.700 0.033 0.000 0.756 150 E HN 0.495 nan 8.360 nan 0.000 0.477 151 N N -0.581 118.096 118.700 -0.038 0.000 2.333 151 N HA -0.004 4.736 4.740 0.000 0.000 0.178 151 N C 0.840 176.090 175.510 -0.433 0.000 1.018 151 N CA 0.763 53.665 53.050 -0.246 0.000 0.882 151 N CB 0.179 38.462 38.487 -0.339 0.000 0.984 151 N HN 0.055 nan 8.380 nan 0.000 0.434 152 F N -1.267 118.674 119.950 -0.016 0.000 2.704 152 F HA 0.368 4.896 4.527 0.001 0.000 0.304 152 F C 1.606 177.382 175.800 -0.040 0.000 1.094 152 F CA 0.011 57.991 58.000 -0.034 0.000 1.275 152 F CB 0.518 39.481 39.000 -0.062 0.000 1.073 152 F HN -0.019 nan 8.300 nan 0.000 0.586 153 G N 1.743 110.602 108.800 0.099 0.000 2.153 153 G HA2 -0.309 3.652 3.960 0.000 0.000 0.252 153 G HA3 -0.309 3.652 3.960 0.000 0.000 0.252 153 G C 0.202 175.127 174.900 0.041 0.000 0.994 153 G CA 0.518 45.642 45.100 0.041 0.000 0.698 153 G HN 0.594 nan 8.290 nan 0.000 0.521 154 R N -2.924 117.619 120.500 0.071 0.000 2.780 154 R HA 0.716 5.057 4.340 0.000 0.000 0.280 154 R C 0.027 176.346 176.300 0.032 0.000 1.016 154 R CA -0.789 55.332 56.100 0.035 0.000 0.854 154 R CB 0.141 30.446 30.300 0.008 0.000 1.293 154 R HN 0.127 nan 8.270 nan 0.000 0.483 155 L N -0.445 120.789 121.223 0.018 0.000 2.641 155 L HA 0.510 4.850 4.340 0.000 0.000 0.207 155 L C 0.754 177.607 176.870 -0.028 0.000 1.049 155 L CA 0.311 55.153 54.840 0.003 0.000 0.866 155 L CB 0.370 42.461 42.059 0.053 0.000 1.264 155 L HN 0.814 nan 8.230 nan 0.000 0.483 156 A N 0.178 122.999 122.820 0.001 0.000 2.445 156 A HA 0.425 4.746 4.320 0.000 0.000 0.242 156 A C 1.324 178.880 177.584 -0.046 0.000 1.075 156 A CA 0.745 52.777 52.037 -0.008 0.000 0.777 156 A CB -0.140 18.869 19.000 0.014 0.000 1.013 156 A HN 0.651 nan 8.150 nan 0.000 0.493 157 G N -0.046 108.730 108.800 -0.040 0.000 2.199 157 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 157 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 157 G C 0.047 174.898 174.900 -0.082 0.000 0.982 157 G CA 0.451 45.523 45.100 -0.046 0.000 0.632 157 G HN 0.778 nan 8.290 nan 0.000 0.529 158 L N 0.378 121.512 121.223 -0.148 0.000 2.439 158 L HA 0.717 5.057 4.340 0.000 0.000 0.259 158 L C 0.609 177.490 176.870 0.018 0.000 1.129 158 L CA -0.461 54.241 54.840 -0.231 0.000 0.803 158 L CB 1.353 43.164 42.059 -0.414 0.000 1.161 158 L HN 0.239 nan 8.230 nan 0.000 0.462 159 K N 2.211 122.748 120.400 0.228 0.000 2.376 159 K HA 0.479 4.799 4.320 0.000 0.000 0.257 159 K C -1.736 174.897 176.600 0.055 0.000 0.939 159 K CA -0.662 55.686 56.287 0.102 0.000 0.809 159 K CB 1.344 33.880 32.500 0.061 0.000 1.121 159 K HN 0.377 nan 8.250 nan 0.000 0.425 160 L N 3.522 124.765 121.223 0.033 0.000 2.329 160 L HA 0.692 5.032 4.340 0.000 0.000 0.279 160 L C -1.353 175.553 176.870 0.061 0.000 1.014 160 L CA -0.192 54.678 54.840 0.050 0.000 0.814 160 L CB 1.255 43.342 42.059 0.047 0.000 1.257 160 L HN 0.798 nan 8.230 nan 0.000 0.424 161 A N 5.321 128.188 122.820 0.078 0.000 2.291 161 A HA 0.478 4.798 4.320 0.000 0.000 0.311 161 A C -1.693 175.969 177.584 0.130 0.000 1.224 161 A CA -0.472 51.612 52.037 0.080 0.000 0.821 161 A CB 0.498 19.514 19.000 0.026 0.000 1.172 161 A HN 0.717 nan 8.150 nan 0.000 0.494 162 Y N 3.481 123.802 120.300 0.035 0.000 2.331 162 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 162 Y C -0.326 175.620 175.900 0.077 0.000 0.976 162 Y CA -0.669 57.459 58.100 0.047 0.000 1.137 162 Y CB 1.615 40.045 38.460 -0.050 0.000 1.172 162 Y HN 0.736 nan 8.280 nan 0.000 0.478 163 V N 4.317 123.969 119.914 -0.437 0.000 2.540 163 V HA 1.053 5.173 4.120 0.000 0.000 0.302 163 V C -0.013 175.919 176.094 -0.270 0.000 1.035 163 V CA 0.200 62.418 62.300 -0.136 0.000 0.873 163 V CB 0.802 32.635 31.823 0.017 0.000 0.992 163 V HN 1.233 nan 8.190 nan 0.000 0.428 164 G N 3.648 112.457 108.800 0.014 0.000 2.295 164 G HA2 0.092 4.052 3.960 0.000 0.000 0.155 164 G HA3 0.092 4.052 3.960 0.000 0.000 0.155 164 G C -1.425 173.623 174.900 0.247 0.000 1.307 164 G CA 0.035 45.218 45.100 0.138 0.000 1.140 164 G HN 1.069 nan 8.290 nan 0.000 0.470 165 D N 0.942 121.569 120.400 0.377 0.000 2.249 165 D HA 0.522 5.162 4.640 0.000 0.000 0.246 165 D C 0.966 177.441 176.300 0.292 0.000 1.114 165 D CA 0.623 54.839 54.000 0.360 0.000 0.854 165 D CB 1.037 41.991 40.800 0.257 0.000 1.132 165 D HN 0.868 nan 8.370 nan 0.000 0.461 166 G N 4.052 112.967 108.800 0.191 0.000 2.852 166 G HA2 0.106 4.066 3.960 0.000 0.000 0.280 166 G HA3 0.106 4.066 3.960 0.000 0.000 0.280 166 G C 0.324 175.132 174.900 -0.153 0.000 0.731 166 G CA -0.477 44.620 45.100 -0.005 0.000 2.037 166 G HN 0.609 nan 8.290 nan 0.000 0.560 167 N N 0.413 118.961 118.700 -0.254 0.000 2.823 167 N HA 0.143 4.883 4.740 0.000 0.000 0.324 167 N C 1.449 176.596 175.510 -0.605 0.000 1.336 167 N CA -0.462 52.407 53.050 -0.303 0.000 0.861 167 N CB 0.059 38.507 38.487 -0.065 0.000 1.157 167 N HN 0.160 nan 8.380 nan 0.000 0.585 168 N N -0.477 118.039 118.700 -0.306 0.000 2.094 168 N HA -0.218 4.522 4.740 0.000 0.000 0.191 168 N C 1.573 176.974 175.510 -0.183 0.000 1.023 168 N CA 2.511 55.437 53.050 -0.206 0.000 0.857 168 N CB -1.321 37.146 38.487 -0.032 0.000 1.013 168 N HN 0.476 nan 8.380 nan 0.000 0.426 169 V N -2.395 117.429 119.914 -0.150 0.000 2.453 169 V HA 0.145 4.265 4.120 0.000 0.000 0.247 169 V C 2.428 178.283 176.094 -0.398 0.000 1.048 169 V CA 1.472 63.669 62.300 -0.172 0.000 1.049 169 V CB -1.331 30.450 31.823 -0.069 0.000 0.672 169 V HN 0.415 nan 8.190 nan 0.000 0.457 170 A N 0.160 122.605 122.820 -0.625 0.000 1.908 170 A HA -0.230 4.090 4.320 0.000 0.000 0.218 170 A C 2.008 179.359 177.584 -0.388 0.000 1.181 170 A CA 2.168 53.716 52.037 -0.815 0.000 0.627 170 A CB -1.179 17.235 19.000 -0.976 0.000 0.818 170 A HN 0.805 nan 8.150 nan 0.000 0.445 171 H N -0.952 117.932 119.070 -0.310 0.000 2.321 171 H HA -0.078 4.478 4.556 0.000 0.000 0.300 171 H C 2.567 177.765 175.328 -0.217 0.000 1.087 171 H CA 1.152 57.044 56.048 -0.260 0.000 1.319 171 H CB 0.062 29.618 29.762 -0.343 0.000 1.379 171 H HN 0.491 nan 8.280 nan 0.000 0.501 172 S N 0.444 116.099 115.700 -0.074 0.000 2.402 172 S HA -0.095 4.375 4.470 0.000 0.000 0.229 172 S C 2.188 176.717 174.600 -0.119 0.000 1.021 172 S CA 0.651 58.803 58.200 -0.081 0.000 0.974 172 S CB -0.112 63.051 63.200 -0.062 0.000 0.800 172 S HN 0.242 nan 8.310 nan 0.000 0.484 173 L N 0.861 121.968 121.223 -0.194 0.000 2.056 173 L HA -0.086 4.254 4.340 0.000 0.000 0.207 173 L C 2.235 179.022 176.870 -0.139 0.000 1.078 173 L CA 0.989 55.703 54.840 -0.209 0.000 0.749 173 L CB -0.541 41.311 42.059 -0.345 0.000 0.901 173 L HN 0.291 nan 8.230 nan 0.000 0.433 174 L N -0.493 120.653 121.223 -0.129 0.000 1.990 174 L HA -0.282 4.058 4.340 0.000 0.000 0.213 174 L C 2.498 179.333 176.870 -0.059 0.000 1.072 174 L CA 1.517 56.310 54.840 -0.079 0.000 0.755 174 L CB -0.446 41.578 42.059 -0.059 0.000 0.889 174 L HN 0.261 nan 8.230 nan 0.000 0.432 175 L N -1.126 120.063 121.223 -0.058 0.000 2.072 175 L HA -0.082 4.258 4.340 0.000 0.000 0.205 175 L C 2.674 179.517 176.870 -0.046 0.000 1.079 175 L CA 1.253 56.067 54.840 -0.043 0.000 0.752 175 L CB -1.168 40.869 42.059 -0.036 0.000 0.906 175 L HN 0.295 nan 8.230 nan 0.000 0.436 176 G N -0.654 108.112 108.800 -0.058 0.000 2.433 176 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 176 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 176 G C 1.647 176.510 174.900 -0.061 0.000 1.186 176 G CA 0.958 46.021 45.100 -0.061 0.000 0.779 176 G HN 0.374 nan 8.290 nan 0.000 0.543 177 C N 0.948 120.214 119.300 -0.058 0.000 2.413 177 C HA 0.083 4.543 4.460 0.000 0.000 0.277 177 C C 3.578 178.548 174.990 -0.033 0.000 1.228 177 C CA 1.098 60.089 59.018 -0.044 0.000 1.731 177 C CB -1.035 26.679 27.740 -0.043 0.000 2.042 177 C HN 0.576 nan 8.230 nan 0.000 0.468 178 A N 0.357 123.159 122.820 -0.030 0.000 1.908 178 A HA -0.230 4.090 4.320 0.000 0.000 0.218 178 A C 2.118 179.693 177.584 -0.015 0.000 1.181 178 A CA 1.849 53.875 52.037 -0.018 0.000 0.627 178 A CB -0.508 18.481 19.000 -0.017 0.000 0.818 178 A HN 0.720 nan 8.150 nan 0.000 0.445 179 K N -0.406 119.977 120.400 -0.028 0.000 2.147 179 K HA -0.092 4.228 4.320 0.000 0.000 0.205 179 K C 1.374 177.955 176.600 -0.031 0.000 1.049 179 K CA 1.596 57.864 56.287 -0.031 0.000 0.936 179 K CB -0.268 32.200 32.500 -0.053 0.000 0.722 179 K HN 0.555 nan 8.250 nan 0.000 0.446 180 V N -2.971 116.914 119.914 -0.049 0.000 3.342 180 V HA 0.391 4.511 4.120 0.000 0.000 0.322 180 V C 0.775 176.905 176.094 0.060 0.000 1.370 180 V CA 0.191 62.488 62.300 -0.005 0.000 1.170 180 V CB -0.286 31.492 31.823 -0.075 0.000 1.101 180 V HN 0.390 nan 8.190 nan 0.000 0.442 181 G N 1.327 110.146 108.800 0.033 0.000 2.148 181 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 181 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 181 G C -0.012 174.891 174.900 0.003 0.000 0.981 181 G CA 0.501 45.615 45.100 0.023 0.000 0.670 181 G HN 0.932 nan 8.290 nan 0.000 0.528 182 M N 0.170 119.766 119.600 -0.007 0.000 2.188 182 M HA 0.728 5.208 4.480 0.000 0.000 0.357 182 M C 0.299 176.593 176.300 -0.011 0.000 1.204 182 M CA -0.491 54.798 55.300 -0.019 0.000 1.095 182 M CB 1.484 34.066 32.600 -0.031 0.000 1.604 182 M HN -0.034 nan 8.290 nan 0.000 0.464 183 S N 3.633 119.332 115.700 -0.002 0.000 2.592 183 S HA 0.652 5.122 4.470 0.000 0.000 0.271 183 S C -0.395 174.210 174.600 0.008 0.000 1.326 183 S CA -0.721 57.483 58.200 0.006 0.000 1.024 183 S CB 0.894 64.103 63.200 0.016 0.000 0.921 183 S HN 0.743 nan 8.310 nan 0.000 0.527 184 I N 1.103 121.679 120.570 0.009 0.000 2.656 184 I HA 0.667 4.837 4.170 0.000 0.000 0.292 184 I C -1.344 174.789 176.117 0.026 0.000 1.144 184 I CA -0.750 60.559 61.300 0.015 0.000 1.038 184 I CB 1.538 39.535 38.000 -0.005 0.000 1.244 184 I HN 0.673 nan 8.210 nan 0.000 0.420 185 A N 6.918 129.765 122.820 0.045 0.000 2.319 185 A HA 0.646 4.966 4.320 0.000 0.000 0.310 185 A C -1.512 176.131 177.584 0.097 0.000 1.152 185 A CA -0.535 51.536 52.037 0.058 0.000 0.783 185 A CB 1.601 20.631 19.000 0.050 0.000 1.184 185 A HN 0.608 nan 8.150 nan 0.000 0.474 186 V N 3.174 123.150 119.914 0.104 0.000 2.357 186 V HA 0.735 4.855 4.120 0.000 0.000 0.284 186 V C 0.136 176.335 176.094 0.176 0.000 1.018 186 V CA -0.007 62.394 62.300 0.169 0.000 0.841 186 V CB 1.009 32.892 31.823 0.100 0.000 0.991 186 V HN 1.379 nan 8.190 nan 0.000 0.437 187 A N 5.203 128.159 122.820 0.227 0.000 2.288 187 A HA 0.914 5.235 4.320 0.000 0.000 0.320 187 A C 0.104 177.827 177.584 0.232 0.000 1.217 187 A CA 0.124 52.316 52.037 0.258 0.000 0.840 187 A CB 1.268 20.440 19.000 0.287 0.000 1.179 187 A HN 1.281 nan 8.150 nan 0.000 0.504 188 T N 0.103 114.698 114.554 0.068 0.000 2.816 188 T HA 0.780 5.130 4.350 0.000 0.000 0.299 188 T C -3.300 171.133 174.700 -0.445 0.000 1.230 188 T CA -1.945 59.938 62.100 -0.363 0.000 1.007 188 T CB 1.514 70.343 68.868 -0.065 0.000 1.289 188 T HN 0.246 nan 8.240 nan 0.000 0.508 189 P HA 0.258 nan 4.420 nan 0.000 0.272 189 P C 0.837 178.111 177.300 -0.043 0.000 1.240 189 P CA -0.323 62.585 63.100 -0.320 0.000 0.791 189 P CB 0.457 31.819 31.700 -0.564 0.000 0.978 190 E N 1.190 121.391 120.200 0.002 0.000 2.114 190 E HA -0.225 4.125 4.350 0.000 0.000 0.199 190 E C 1.631 178.214 176.600 -0.029 0.000 1.008 190 E CA 2.005 58.406 56.400 0.001 0.000 0.810 190 E CB -0.737 28.958 29.700 -0.007 0.000 0.739 190 E HN 0.653 nan 8.360 nan 0.000 0.456 191 G N -1.313 107.455 108.800 -0.052 0.000 3.042 191 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 191 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 191 G C 0.247 174.867 174.900 -0.467 0.000 1.166 191 G CA -0.294 44.644 45.100 -0.271 0.000 0.767 191 G HN 0.150 nan 8.290 nan 0.000 0.546 192 F N 2.301 122.193 119.950 -0.096 0.000 2.963 192 F HA 0.261 4.789 4.527 0.000 0.000 0.321 192 F C 1.157 176.943 175.800 -0.024 0.000 1.234 192 F CA -1.110 56.865 58.000 -0.042 0.000 1.296 192 F CB -0.221 38.761 39.000 -0.029 0.000 0.981 192 F HN -0.092 nan 8.300 nan 0.000 0.507 193 T N -0.738 113.862 114.554 0.076 0.000 2.868 193 T HA 0.370 4.720 4.350 0.000 0.000 0.292 193 T C -2.246 172.510 174.700 0.094 0.000 1.028 193 T CA -1.710 60.433 62.100 0.071 0.000 1.059 193 T CB 1.132 70.024 68.868 0.040 0.000 0.991 193 T HN -0.040 nan 8.240 nan 0.000 0.531 194 P HA 0.127 nan 4.420 nan 0.000 0.272 194 P C -0.241 177.178 177.300 0.199 0.000 1.230 194 P CA -0.415 62.809 63.100 0.207 0.000 0.788 194 P CB 0.393 32.187 31.700 0.157 0.000 0.949 195 D N 2.420 122.994 120.400 0.290 0.000 2.570 195 D HA -0.063 4.577 4.640 0.000 0.000 0.243 195 D C -1.335 174.951 176.300 -0.024 0.000 1.171 195 D CA -0.942 53.074 54.000 0.025 0.000 0.879 195 D CB 0.364 41.036 40.800 -0.212 0.000 1.143 195 D HN 0.118 nan 8.370 nan 0.000 0.511 196 P HA -0.135 nan 4.420 nan 0.000 0.218 196 P C 0.883 178.169 177.300 -0.024 0.000 1.146 196 P CA 1.552 64.647 63.100 -0.008 0.000 0.813 196 P CB 0.192 31.890 31.700 -0.004 0.000 0.778 197 A N -0.500 122.299 122.820 -0.034 0.000 1.968 197 A HA -0.120 4.200 4.320 0.000 0.000 0.217 197 A C 2.217 179.771 177.584 -0.050 0.000 1.169 197 A CA 1.846 53.862 52.037 -0.035 0.000 0.638 197 A CB -1.685 17.298 19.000 -0.028 0.000 0.812 197 A HN 0.199 nan 8.150 nan 0.000 0.446 198 V N -2.919 116.934 119.914 -0.101 0.000 2.453 198 V HA -0.105 4.015 4.120 0.000 0.000 0.247 198 V C 2.139 178.192 176.094 -0.070 0.000 1.048 198 V CA 2.335 64.561 62.300 -0.122 0.000 1.049 198 V CB -1.052 30.595 31.823 -0.294 0.000 0.672 198 V HN 0.319 nan 8.190 nan 0.000 0.457 199 S N 1.311 116.981 115.700 -0.051 0.000 2.359 199 S HA -0.087 4.383 4.470 0.000 0.000 0.224 199 S C 2.302 176.891 174.600 -0.018 0.000 1.035 199 S CA 1.842 60.029 58.200 -0.022 0.000 1.018 199 S CB -0.734 62.463 63.200 -0.005 0.000 0.876 199 S HN 0.934 nan 8.310 nan 0.000 0.448 200 A N 1.839 124.648 122.820 -0.019 0.000 1.902 200 A HA -0.135 4.185 4.320 0.000 0.000 0.217 200 A C 2.059 179.635 177.584 -0.014 0.000 1.181 200 A CA 1.941 53.970 52.037 -0.013 0.000 0.623 200 A CB -0.548 18.444 19.000 -0.013 0.000 0.818 200 A HN 0.358 nan 8.150 nan 0.000 0.443 201 R N 0.359 120.848 120.500 -0.019 0.000 2.075 201 R HA 0.025 4.365 4.340 0.000 0.000 0.232 201 R C 2.067 178.358 176.300 -0.015 0.000 1.126 201 R CA 1.986 58.077 56.100 -0.015 0.000 0.963 201 R CB -1.027 29.263 30.300 -0.017 0.000 0.858 201 R HN 0.365 nan 8.270 nan 0.000 0.435 202 A N -0.419 122.389 122.820 -0.021 0.000 1.898 202 A HA -0.082 4.238 4.320 0.000 0.000 0.216 202 A C 2.231 179.808 177.584 -0.012 0.000 1.181 202 A CA 1.813 53.838 52.037 -0.020 0.000 0.620 202 A CB -0.696 18.288 19.000 -0.026 0.000 0.819 202 A HN 0.442 nan 8.150 nan 0.000 0.442 203 S N -0.636 115.059 115.700 -0.009 0.000 2.399 203 S HA -0.165 4.305 4.470 0.000 0.000 0.231 203 S C 1.900 176.498 174.600 -0.003 0.000 1.022 203 S CA 1.316 59.514 58.200 -0.005 0.000 0.983 203 S CB -0.233 62.965 63.200 -0.003 0.000 0.803 203 S HN 0.751 nan 8.310 nan 0.000 0.480 204 E N 0.998 121.196 120.200 -0.005 0.000 2.077 204 E HA -0.121 4.229 4.350 0.000 0.000 0.193 204 E C 1.903 178.502 176.600 -0.001 0.000 0.989 204 E CA 1.018 57.416 56.400 -0.003 0.000 0.800 204 E CB -0.148 29.550 29.700 -0.004 0.000 0.746 204 E HN 0.488 nan 8.360 nan 0.000 0.452 205 I N 0.882 121.450 120.570 -0.003 0.000 2.252 205 I HA -0.221 3.949 4.170 0.000 0.000 0.245 205 I C 2.572 178.690 176.117 0.001 0.000 1.102 205 I CA 0.908 62.207 61.300 -0.001 0.000 1.385 205 I CB -0.313 37.684 38.000 -0.004 0.000 1.064 205 I HN 0.167 nan 8.210 nan 0.000 0.414 206 A N 0.964 123.784 122.820 -0.001 0.000 1.972 206 A HA -0.137 4.183 4.320 0.000 0.000 0.219 206 A C 2.411 179.998 177.584 0.004 0.000 1.169 206 A CA 1.788 53.825 52.037 0.001 0.000 0.635 206 A CB -1.368 17.631 19.000 -0.000 0.000 0.810 206 A HN 0.476 nan 8.150 nan 0.000 0.446 207 G N -0.693 108.109 108.800 0.003 0.000 2.448 207 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 207 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 207 G C 1.719 176.622 174.900 0.005 0.000 1.127 207 G CA 0.852 45.954 45.100 0.004 0.000 0.766 207 G HN 0.601 nan 8.290 nan 0.000 0.552 208 R N -0.373 120.130 120.500 0.006 0.000 2.223 208 R HA 0.058 4.398 4.340 0.000 0.000 0.198 208 R C 2.413 178.720 176.300 0.011 0.000 0.984 208 R CA 1.247 57.352 56.100 0.008 0.000 1.018 208 R CB 0.053 30.358 30.300 0.008 0.000 0.945 208 R HN 0.445 nan 8.270 nan 0.000 0.479 209 T N -3.420 111.141 114.554 0.013 0.000 3.060 209 T HA 0.203 4.553 4.350 0.000 0.000 0.249 209 T C 1.327 176.035 174.700 0.014 0.000 1.079 209 T CA 0.474 62.585 62.100 0.018 0.000 1.013 209 T CB 0.921 69.804 68.868 0.025 0.000 0.975 209 T HN 0.310 nan 8.240 nan 0.000 0.518 210 G N 1.024 109.830 108.800 0.009 0.000 2.143 210 G HA2 0.027 3.987 3.960 0.000 0.000 0.249 210 G HA3 0.027 3.987 3.960 0.000 0.000 0.249 210 G C 0.216 175.120 174.900 0.007 0.000 0.981 210 G CA -0.093 45.011 45.100 0.007 0.000 0.665 210 G HN 1.143 nan 8.290 nan 0.000 0.528 211 A N -0.304 122.520 122.820 0.007 0.000 2.269 211 A HA 0.876 5.196 4.320 0.000 0.000 0.327 211 A C 0.222 177.809 177.584 0.006 0.000 1.112 211 A CA 0.206 52.246 52.037 0.005 0.000 0.865 211 A CB 0.836 19.838 19.000 0.003 0.000 1.227 211 A HN 1.159 nan 8.150 nan 0.000 0.498 212 E N -0.121 120.083 120.200 0.007 0.000 2.238 212 E HA 0.621 4.971 4.350 0.000 0.000 0.267 212 E C -1.681 174.924 176.600 0.008 0.000 0.887 212 E CA -0.791 55.614 56.400 0.008 0.000 0.769 212 E CB 1.899 31.606 29.700 0.011 0.000 1.187 212 E HN 0.238 nan 8.360 nan 0.000 0.416 213 V N 2.689 122.607 119.914 0.007 0.000 2.417 213 V HA 0.309 4.430 4.120 0.000 0.000 0.291 213 V C -0.515 175.587 176.094 0.013 0.000 1.024 213 V CA -0.594 61.710 62.300 0.007 0.000 0.861 213 V CB 1.320 33.144 31.823 0.001 0.000 0.985 213 V HN 0.713 nan 8.190 nan 0.000 0.436 214 Q N 4.741 124.553 119.800 0.020 0.000 2.304 214 Q HA 0.606 4.946 4.340 0.000 0.000 0.270 214 Q C -0.953 175.070 176.000 0.038 0.000 1.035 214 Q CA -0.541 55.279 55.803 0.028 0.000 0.781 214 Q CB 3.037 31.794 28.738 0.031 0.000 1.261 214 Q HN 0.861 nan 8.270 nan 0.000 0.444 215 I N 0.960 121.554 120.570 0.039 0.000 2.354 215 I HA 0.527 4.697 4.170 0.000 0.000 0.286 215 I C -0.968 175.184 176.117 0.058 0.000 1.007 215 I CA -0.609 60.721 61.300 0.050 0.000 1.167 215 I CB 0.396 38.420 38.000 0.040 0.000 1.320 215 I HN 0.408 nan 8.210 nan 0.000 0.458 216 L N 4.796 126.067 121.223 0.080 0.000 2.267 216 L HA 0.623 4.963 4.340 0.000 0.000 0.264 216 L C 0.845 177.786 176.870 0.119 0.000 1.021 216 L CA -0.905 53.986 54.840 0.086 0.000 0.861 216 L CB 1.388 43.498 42.059 0.085 0.000 1.443 216 L HN 0.542 nan 8.230 nan 0.000 0.475 217 R N -0.122 120.453 120.500 0.126 0.000 2.194 217 R HA 0.089 4.429 4.340 0.000 0.000 0.194 217 R C -0.066 176.362 176.300 0.213 0.000 0.985 217 R CA 0.226 56.431 56.100 0.175 0.000 1.104 217 R CB 0.112 30.481 30.300 0.116 0.000 1.092 217 R HN 0.610 nan 8.270 nan 0.000 0.555 218 D N 1.836 122.308 120.400 0.120 0.000 2.325 218 D HA 0.099 4.739 4.640 0.000 0.000 0.251 218 D C -1.591 174.742 176.300 0.055 0.000 1.196 218 D CA -2.384 51.660 54.000 0.074 0.000 0.866 218 D CB 1.582 42.433 40.800 0.086 0.000 1.101 218 D HN 0.065 nan 8.370 nan 0.000 0.476 219 P HA -0.162 nan 4.420 nan 0.000 0.217 219 P C 1.288 178.441 177.300 -0.246 0.000 1.150 219 P CA 0.972 63.965 63.100 -0.179 0.000 0.832 219 P CB 0.029 31.472 31.700 -0.429 0.000 0.787 220 F N 0.757 120.671 119.950 -0.061 0.000 2.234 220 F HA -0.085 4.443 4.527 0.000 0.000 0.299 220 F C 2.677 178.465 175.800 -0.020 0.000 1.087 220 F CA 1.264 59.241 58.000 -0.038 0.000 1.340 220 F CB -1.081 37.891 39.000 -0.046 0.000 1.031 220 F HN -0.028 nan 8.300 nan 0.000 0.500 221 E N 0.820 121.106 120.200 0.144 0.000 2.072 221 E HA -0.129 4.221 4.350 0.000 0.000 0.191 221 E C 2.171 178.801 176.600 0.049 0.000 0.985 221 E CA 1.320 57.772 56.400 0.086 0.000 0.801 221 E CB -0.384 29.361 29.700 0.074 0.000 0.750 221 E HN 0.211 nan 8.360 nan 0.000 0.452 222 A N 0.846 123.688 122.820 0.037 0.000 1.873 222 A HA 0.004 4.324 4.320 0.000 0.000 0.215 222 A C 2.428 180.013 177.584 0.002 0.000 1.186 222 A CA 1.968 54.022 52.037 0.028 0.000 0.616 222 A CB -1.049 17.979 19.000 0.045 0.000 0.823 222 A HN 0.380 nan 8.150 nan 0.000 0.442 223 A N -0.725 122.075 122.820 -0.033 0.000 2.121 223 A HA 0.013 4.333 4.320 0.000 0.000 0.218 223 A C 1.504 179.067 177.584 -0.034 0.000 1.154 223 A CA 0.677 52.684 52.037 -0.052 0.000 0.679 223 A CB -0.393 18.536 19.000 -0.118 0.000 0.795 223 A HN 0.497 nan 8.150 nan 0.000 0.458 224 R N -0.291 120.205 120.500 -0.008 0.000 2.458 224 R HA 0.309 4.649 4.340 0.000 0.000 0.303 224 R C 1.236 177.510 176.300 -0.043 0.000 1.013 224 R CA 0.991 57.086 56.100 -0.007 0.000 1.026 224 R CB -0.226 30.086 30.300 0.019 0.000 0.948 224 R HN 0.681 nan 8.270 nan 0.000 0.417 225 G N 2.248 111.002 108.800 -0.076 0.000 2.189 225 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 225 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 225 G C 0.118 174.855 174.900 -0.272 0.000 0.975 225 G CA 0.202 45.214 45.100 -0.147 0.000 0.644 225 G HN 0.906 nan 8.290 nan 0.000 0.537 226 A N -0.015 122.693 122.820 -0.187 0.000 2.401 226 A HA 0.626 4.946 4.320 0.000 0.000 0.259 226 A C 1.069 178.504 177.584 -0.249 0.000 1.103 226 A CA 0.370 52.301 52.037 -0.177 0.000 0.789 226 A CB 0.166 19.131 19.000 -0.059 0.000 1.035 226 A HN 0.454 nan 8.150 nan 0.000 0.491 227 H N 1.296 120.319 119.070 -0.078 0.000 2.525 227 H HA 0.171 4.727 4.556 0.000 0.000 0.275 227 H C -0.541 174.780 175.328 -0.012 0.000 0.984 227 H CA 0.918 56.897 56.048 -0.114 0.000 1.264 227 H CB 0.296 29.754 29.762 -0.506 0.000 1.432 227 H HN 0.526 nan 8.280 nan 0.000 0.549 228 I N 1.274 121.892 120.570 0.080 0.000 2.533 228 I HA 0.189 4.359 4.170 0.000 0.000 0.290 228 I C -0.648 175.521 176.117 0.087 0.000 1.056 228 I CA -0.230 61.139 61.300 0.115 0.000 1.057 228 I CB 2.959 41.039 38.000 0.134 0.000 1.240 228 I HN -0.162 nan 8.210 nan 0.000 0.423 229 L N 5.725 126.988 121.223 0.067 0.000 2.287 229 L HA 0.493 4.833 4.340 0.000 0.000 0.287 229 L C -1.434 175.465 176.870 0.049 0.000 1.022 229 L CA -0.807 54.052 54.840 0.032 0.000 0.814 229 L CB 1.413 43.460 42.059 -0.020 0.000 1.217 229 L HN 0.518 nan 8.230 nan 0.000 0.420 230 Y N 2.363 122.616 120.300 -0.078 0.000 2.425 230 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 230 Y C -0.060 175.632 175.900 -0.347 0.000 0.969 230 Y CA -0.388 57.647 58.100 -0.108 0.000 1.052 230 Y CB 2.239 40.727 38.460 0.047 0.000 1.215 230 Y HN 0.541 nan 8.280 nan 0.000 0.451 231 T N 3.088 117.559 114.554 -0.140 0.000 2.778 231 T HA 0.579 4.929 4.350 0.000 0.000 0.293 231 T C -2.119 172.313 174.700 -0.447 0.000 1.144 231 T CA -0.345 61.524 62.100 -0.385 0.000 1.010 231 T CB 1.721 70.398 68.868 -0.318 0.000 1.325 231 T HN 0.723 nan 8.240 nan 0.000 0.515 232 D N -0.511 119.631 120.400 -0.430 0.000 2.692 232 D HA 0.390 5.030 4.640 0.000 0.000 0.290 232 D C -0.924 175.226 176.300 -0.249 0.000 1.281 232 D CA -0.351 53.410 54.000 -0.398 0.000 0.804 232 D CB 1.438 42.263 40.800 0.042 0.000 1.331 232 D HN 0.452 nan 8.370 nan 0.000 0.432 233 V N 2.102 121.920 119.914 -0.160 0.000 2.814 233 V HA 0.022 4.142 4.120 0.000 0.000 0.307 233 V C 0.410 176.456 176.094 -0.080 0.000 1.089 233 V CA 0.161 62.355 62.300 -0.177 0.000 1.212 233 V CB 0.059 31.810 31.823 -0.121 0.000 0.912 233 V HN 0.377 nan 8.190 nan 0.000 0.497 234 W N 2.561 123.689 121.300 -0.286 0.000 2.126 234 W HA 0.267 4.927 4.660 0.000 0.000 0.346 234 W C 1.109 177.362 176.519 -0.444 0.000 1.279 234 W CA -0.802 56.114 57.345 -0.715 0.000 1.259 234 W CB -0.139 28.645 29.460 -1.127 0.000 1.133 234 W HN 0.686 nan 8.180 nan 0.000 0.592 246 R N 1.755 122.374 120.500 0.198 0.000 2.227 246 R HA -0.174 4.166 4.340 0.000 0.000 0.246 246 R C 2.169 178.545 176.300 0.126 0.000 1.119 246 R CA 2.124 58.336 56.100 0.187 0.000 0.930 246 R CB -1.030 29.387 30.300 0.196 0.000 0.912 246 R HN 0.299 nan 8.270 nan 0.000 0.435 247 L N 0.715 122.016 121.223 0.130 0.000 1.961 247 L HA -0.250 4.090 4.340 0.000 0.000 0.210 247 L C 2.637 179.519 176.870 0.020 0.000 1.072 247 L CA 1.471 56.372 54.840 0.103 0.000 0.749 247 L CB -0.696 41.450 42.059 0.145 0.000 0.889 247 L HN 0.240 nan 8.230 nan 0.000 0.432 248 Q N -0.307 119.522 119.800 0.048 0.000 2.197 248 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 248 Q C 2.123 178.107 176.000 -0.027 0.000 0.993 248 Q CA 1.784 57.607 55.803 0.033 0.000 0.883 248 Q CB -0.831 27.954 28.738 0.078 0.000 0.916 248 Q HN 0.394 nan 8.270 nan 0.000 0.418 249 L N -1.075 120.098 121.223 -0.083 0.000 2.068 249 L HA -0.012 4.328 4.340 0.000 0.000 0.204 249 L C 1.852 178.440 176.870 -0.470 0.000 1.076 249 L CA 1.578 56.262 54.840 -0.261 0.000 0.753 249 L CB -0.320 41.546 42.059 -0.322 0.000 0.910 249 L HN 0.022 nan 8.230 nan 0.000 0.439 250 F N -0.546 119.093 119.950 -0.519 0.000 2.582 250 F HA 0.103 4.630 4.527 0.000 0.000 0.290 250 F C 2.239 177.732 175.800 -0.512 0.000 1.115 250 F CA 0.265 57.759 58.000 -0.843 0.000 1.445 250 F CB -0.232 37.432 39.000 -2.227 0.000 1.126 250 F HN 0.059 nan 8.300 nan 0.000 0.574 251 E N 0.451 120.547 120.200 -0.172 0.000 2.136 251 E HA -0.373 3.977 4.350 0.000 0.000 0.208 251 E C 1.868 178.549 176.600 0.136 0.000 1.035 251 E CA 2.253 58.719 56.400 0.111 0.000 0.838 251 E CB -0.313 29.453 29.700 0.110 0.000 0.748 251 E HN 0.509 nan 8.360 nan 0.000 0.459 252 Q N -0.457 119.354 119.800 0.019 0.000 2.226 252 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 252 Q C 1.436 177.297 176.000 -0.231 0.000 0.975 252 Q CA 1.248 56.989 55.803 -0.102 0.000 0.866 252 Q CB -0.372 28.210 28.738 -0.259 0.000 0.915 252 Q HN 0.473 nan 8.270 nan 0.000 0.440 253 Y N 0.935 121.263 120.300 0.046 0.000 2.578 253 Y HA 0.021 4.571 4.550 -0.000 0.000 0.297 253 Y C 0.839 176.816 175.900 0.128 0.000 1.176 253 Y CA -0.101 58.031 58.100 0.053 0.000 1.315 253 Y CB -0.187 38.318 38.460 0.075 0.000 1.031 253 Y HN 0.164 nan 8.280 nan 0.000 0.524 254 Q N 1.731 121.701 119.800 0.282 0.000 2.337 254 Q HA 0.130 4.470 4.340 0.000 0.000 0.270 254 Q C -0.454 175.584 176.000 0.063 0.000 1.002 254 Q CA -0.538 55.416 55.803 0.252 0.000 0.888 254 Q CB 0.623 29.525 28.738 0.273 0.000 1.222 254 Q HN 0.402 nan 8.270 nan 0.000 0.400 255 I N 4.196 124.782 120.570 0.025 0.000 2.312 255 I HA 0.309 4.479 4.170 0.000 0.000 0.291 255 I C -1.348 174.760 176.117 -0.015 0.000 1.031 255 I CA 0.042 61.320 61.300 -0.037 0.000 1.293 255 I CB 0.411 38.375 38.000 -0.060 0.000 1.403 255 I HN 0.723 nan 8.210 nan 0.000 0.484 256 N N 5.265 123.957 118.700 -0.012 0.000 3.157 256 N HA 0.615 5.355 4.740 0.000 0.000 0.291 256 N C 0.510 176.027 175.510 0.012 0.000 1.515 256 N CA -0.386 52.670 53.050 0.010 0.000 0.807 256 N CB 0.573 39.084 38.487 0.039 0.000 1.672 256 N HN 0.459 nan 8.380 nan 0.000 0.592 257 A N -0.290 122.544 122.820 0.023 0.000 1.948 257 A HA -0.057 4.263 4.320 0.000 0.000 0.220 257 A C 2.065 179.677 177.584 0.047 0.000 1.177 257 A CA 2.583 54.636 52.037 0.027 0.000 0.636 257 A CB -1.593 17.424 19.000 0.027 0.000 0.815 257 A HN 0.855 nan 8.150 nan 0.000 0.449 258 A N -0.765 122.100 122.820 0.075 0.000 1.877 258 A HA -0.023 4.297 4.320 0.000 0.000 0.216 258 A C 2.140 179.826 177.584 0.170 0.000 1.186 258 A CA 1.751 53.871 52.037 0.138 0.000 0.620 258 A CB -0.611 18.504 19.000 0.192 0.000 0.822 258 A HN 0.631 nan 8.150 nan 0.000 0.443 259 L N -0.514 120.745 121.223 0.060 0.000 2.056 259 L HA -0.012 4.329 4.340 0.000 0.000 0.207 259 L C 2.278 179.115 176.870 -0.056 0.000 1.078 259 L CA 1.363 56.127 54.840 -0.125 0.000 0.749 259 L CB -0.427 41.453 42.059 -0.298 0.000 0.901 259 L HN 0.422 nan 8.230 nan 0.000 0.433 260 L N -0.458 120.751 121.223 -0.023 0.000 2.079 260 L HA -0.276 4.064 4.340 0.000 0.000 0.210 260 L C 2.110 178.987 176.870 0.012 0.000 1.081 260 L CA 1.735 56.569 54.840 -0.010 0.000 0.752 260 L CB -0.373 41.684 42.059 -0.003 0.000 0.896 260 L HN 0.456 nan 8.230 nan 0.000 0.433 261 N N -1.217 117.504 118.700 0.035 0.000 2.381 261 N HA -0.149 4.591 4.740 0.000 0.000 0.182 261 N C 1.600 177.139 175.510 0.050 0.000 1.025 261 N CA 1.010 54.086 53.050 0.044 0.000 0.888 261 N CB -0.026 38.494 38.487 0.056 0.000 0.965 261 N HN 0.310 nan 8.380 nan 0.000 0.438 262 C N -0.237 119.102 119.300 0.064 0.000 2.594 262 C HA 0.476 4.936 4.460 0.000 0.000 0.265 262 C C 1.366 176.368 174.990 0.019 0.000 1.351 262 C CA -0.511 58.550 59.018 0.071 0.000 1.744 262 C CB -1.593 26.235 27.740 0.146 0.000 1.890 262 C HN 0.477 nan 8.230 nan 0.000 0.551 263 A N 0.927 123.745 122.820 -0.003 0.000 2.249 263 A HA 0.688 5.008 4.320 0.000 0.000 0.281 263 A C 0.574 178.136 177.584 -0.037 0.000 1.127 263 A CA 0.241 52.260 52.037 -0.031 0.000 0.833 263 A CB -0.108 18.877 19.000 -0.025 0.000 1.140 263 A HN 0.519 nan 8.150 nan 0.000 0.502 264 A N -1.084 121.684 122.820 -0.086 0.000 2.448 264 A HA 0.477 4.797 4.320 0.000 0.000 0.239 264 A C 1.601 179.188 177.584 0.005 0.000 1.080 264 A CA 0.390 52.373 52.037 -0.090 0.000 0.779 264 A CB -0.523 18.316 19.000 -0.268 0.000 1.026 264 A HN 2.045 nan 8.150 nan 0.000 0.499 265 A N 0.835 123.672 122.820 0.030 0.000 1.917 265 A HA -0.163 4.157 4.320 0.000 0.000 0.219 265 A C 1.404 179.038 177.584 0.082 0.000 1.182 265 A CA 2.236 54.305 52.037 0.053 0.000 0.633 265 A CB -0.565 18.467 19.000 0.054 0.000 0.819 265 A HN 0.852 nan 8.150 nan 0.000 0.448 266 E N 0.248 120.537 120.200 0.148 0.000 2.463 266 E HA 0.513 4.864 4.350 0.000 0.000 0.193 266 E C 0.568 177.318 176.600 0.250 0.000 1.041 266 E CA 0.308 56.817 56.400 0.182 0.000 0.879 266 E CB -0.328 29.522 29.700 0.249 0.000 0.997 266 E HN 0.567 nan 8.360 nan 0.000 0.478 267 A N 0.934 123.878 122.820 0.208 0.000 2.609 267 A HA 0.124 4.444 4.320 0.000 0.000 0.232 267 A C 0.030 177.722 177.584 0.181 0.000 1.041 267 A CA 0.208 52.371 52.037 0.210 0.000 0.753 267 A CB -0.038 19.014 19.000 0.086 0.000 0.966 267 A HN 0.233 nan 8.150 nan 0.000 0.510 268 I N 1.279 121.986 120.570 0.228 0.000 2.797 268 I HA 0.487 4.657 4.170 0.000 0.000 0.307 268 I C -0.341 175.816 176.117 0.065 0.000 1.033 268 I CA -0.300 61.079 61.300 0.133 0.000 1.071 268 I CB 2.332 40.452 38.000 0.200 0.000 1.255 268 I HN 0.367 nan 8.210 nan 0.000 0.445 269 V N 6.021 125.928 119.914 -0.012 0.000 2.448 269 V HA 0.514 4.634 4.120 0.000 0.000 0.295 269 V C -0.351 175.650 176.094 -0.154 0.000 1.025 269 V CA -0.637 61.619 62.300 -0.073 0.000 0.859 269 V CB 1.443 33.212 31.823 -0.089 0.000 0.988 269 V HN 0.406 nan 8.190 nan 0.000 0.431 270 L N 4.104 125.183 121.223 -0.241 0.000 2.333 270 L HA 0.700 5.040 4.340 0.000 0.000 0.269 270 L C -0.794 175.677 176.870 -0.665 0.000 1.010 270 L CA -0.721 53.849 54.840 -0.449 0.000 0.818 270 L CB 2.152 43.895 42.059 -0.526 0.000 1.306 270 L HN 0.761 nan 8.230 nan 0.000 0.430 271 H N 0.284 118.936 119.070 -0.697 0.000 3.179 271 H HA 0.138 4.694 4.556 0.000 0.000 0.331 271 H C 0.602 175.707 175.328 -0.372 0.000 1.013 271 H CA -0.842 54.876 56.048 -0.550 0.000 1.430 271 H CB 1.464 30.992 29.762 -0.390 0.000 1.895 271 H HN 0.860 nan 8.280 nan 0.000 0.468 272 C N 4.140 123.449 119.300 0.014 0.000 2.422 272 C HA 0.234 4.694 4.460 0.000 0.000 0.286 272 C C 0.904 175.979 174.990 0.141 0.000 1.412 272 C CA -0.065 59.020 59.018 0.111 0.000 1.786 272 C CB -1.809 26.041 27.740 0.183 0.000 1.835 272 C HN 0.801 nan 8.230 nan 0.000 0.533 273 L N -1.332 120.056 121.223 0.275 0.000 0.585 273 L HA -0.081 4.259 4.340 0.000 0.000 0.356 273 L C -2.091 174.804 176.870 0.042 0.000 1.004 273 L CA -0.002 54.845 54.840 0.011 0.000 1.223 273 L CB -1.121 40.920 42.059 -0.030 0.000 0.012 273 L HN 0.145 nan 8.230 nan 0.000 0.091 274 P HA 0.446 nan 4.420 nan 0.000 0.274 274 P C -1.050 176.060 177.300 -0.316 0.000 1.256 274 P CA -0.365 62.653 63.100 -0.137 0.000 0.795 274 P CB 1.205 32.854 31.700 -0.085 0.000 1.038 275 A N 0.760 123.326 122.820 -0.424 0.000 2.374 275 A HA 0.570 4.890 4.320 0.000 0.000 0.317 275 A C -0.668 176.704 177.584 -0.354 0.000 1.094 275 A CA -0.569 51.133 52.037 -0.558 0.000 0.765 275 A CB 0.713 19.264 19.000 -0.749 0.000 1.268 275 A HN 0.613 nan 8.150 nan 0.000 0.438 276 H N 2.078 121.038 119.070 -0.183 0.000 2.643 276 H HA 0.248 4.804 4.556 0.000 0.000 0.259 276 H C -0.167 175.041 175.328 -0.200 0.000 1.298 276 H CA -0.313 55.621 56.048 -0.190 0.000 1.301 276 H CB 0.198 29.809 29.762 -0.250 0.000 1.422 276 H HN 0.620 nan 8.280 nan 0.000 0.521 277 R N 0.332 120.808 120.500 -0.040 0.000 2.583 277 R HA 0.176 4.516 4.340 0.000 0.000 0.274 277 R C 1.098 177.365 176.300 -0.054 0.000 0.998 277 R CA 1.235 57.302 56.100 -0.056 0.000 1.081 277 R CB 0.266 30.547 30.300 -0.033 0.000 0.940 277 R HN 0.983 nan 8.270 nan 0.000 0.413 278 G N 1.605 110.371 108.800 -0.057 0.000 2.232 278 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 278 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 278 G C 0.529 175.391 174.900 -0.064 0.000 0.996 278 G CA 0.318 45.398 45.100 -0.033 0.000 0.626 278 G HN 0.632 nan 8.290 nan 0.000 0.509 279 E N -0.048 120.007 120.200 -0.242 0.000 2.587 279 E HA 0.129 4.479 4.350 0.000 0.000 0.260 279 E C 2.046 178.259 176.600 -0.645 0.000 0.928 279 E CA 0.115 56.109 56.400 -0.676 0.000 1.084 279 E CB -0.282 28.695 29.700 -1.205 0.000 2.100 279 E HN 0.343 nan 8.360 nan 0.000 0.551 280 E N 1.811 121.486 120.200 -0.875 0.000 2.274 280 E HA -0.065 4.285 4.350 0.000 0.000 0.194 280 E C 0.737 177.292 176.600 -0.075 0.000 0.996 280 E CA 0.677 56.883 56.400 -0.324 0.000 0.840 280 E CB -0.067 29.374 29.700 -0.432 0.000 0.772 280 E HN 0.279 nan 8.360 nan 0.000 0.491 281 I N -1.917 118.594 120.570 -0.097 0.000 3.004 281 I HA 0.391 4.561 4.170 0.000 0.000 0.305 281 I C -0.505 175.585 176.117 -0.045 0.000 1.312 281 I CA -1.060 60.216 61.300 -0.040 0.000 0.992 281 I CB 2.034 40.022 38.000 -0.020 0.000 1.282 281 I HN -0.098 nan 8.210 nan 0.000 0.449 282 T N -1.569 112.970 114.554 -0.025 0.000 2.928 282 T HA 0.382 4.732 4.350 0.000 0.000 0.284 282 T C 0.492 175.176 174.700 -0.026 0.000 1.008 282 T CA -0.051 62.039 62.100 -0.017 0.000 1.057 282 T CB 1.603 70.473 68.868 0.003 0.000 1.018 282 T HN 0.865 nan 8.240 nan 0.000 0.493 283 D N 0.416 120.805 120.400 -0.018 0.000 2.123 283 D HA -0.214 4.426 4.640 0.000 0.000 0.196 283 D C 1.818 178.114 176.300 -0.006 0.000 0.992 283 D CA 1.793 55.786 54.000 -0.011 0.000 0.833 283 D CB -0.056 40.745 40.800 0.000 0.000 0.954 283 D HN 0.842 nan 8.370 nan 0.000 0.455 284 E N -0.471 119.728 120.200 -0.002 0.000 2.049 284 E HA -0.222 4.128 4.350 0.000 0.000 0.198 284 E C 2.068 178.663 176.600 -0.007 0.000 1.007 284 E CA 1.680 58.081 56.400 0.001 0.000 0.809 284 E CB -0.053 29.650 29.700 0.005 0.000 0.749 284 E HN 0.227 nan 8.360 nan 0.000 0.450 285 V N 1.135 121.039 119.914 -0.017 0.000 2.379 285 V HA -0.248 3.872 4.120 0.000 0.000 0.245 285 V C 2.523 178.583 176.094 -0.056 0.000 1.044 285 V CA 1.937 64.218 62.300 -0.031 0.000 1.036 285 V CB -0.462 31.340 31.823 -0.034 0.000 0.664 285 V HN 0.435 nan 8.190 nan 0.000 0.453 286 M N -0.285 119.273 119.600 -0.069 0.000 2.202 286 M HA -0.162 4.318 4.480 0.000 0.000 0.262 286 M C 1.750 178.004 176.300 -0.077 0.000 1.063 286 M CA 1.730 56.959 55.300 -0.118 0.000 1.097 286 M CB -0.029 32.496 32.600 -0.125 0.000 1.382 286 M HN 0.252 nan 8.290 nan 0.000 0.413 287 E N 0.133 120.329 120.200 -0.007 0.000 2.474 287 E HA 0.190 4.541 4.350 0.000 0.000 0.195 287 E C 0.826 177.445 176.600 0.031 0.000 1.039 287 E CA 0.286 56.717 56.400 0.051 0.000 0.881 287 E CB 0.140 29.877 29.700 0.062 0.000 0.970 287 E HN 0.545 nan 8.360 nan 0.000 0.486 288 G N 2.539 111.338 108.800 -0.001 0.000 2.616 288 G HA2 0.132 4.092 3.960 0.000 0.000 0.268 288 G HA3 0.132 4.092 3.960 0.000 0.000 0.268 288 G C -1.348 173.549 174.900 -0.005 0.000 1.213 288 G CA -0.797 44.302 45.100 -0.001 0.000 0.926 288 G HN -0.082 nan 8.290 nan 0.000 0.523 289 P HA -0.025 nan 4.420 nan 0.000 0.234 289 P C 0.979 178.269 177.300 -0.017 0.000 1.167 289 P CA 0.673 63.770 63.100 -0.004 0.000 0.763 289 P CB 0.323 32.022 31.700 -0.001 0.000 0.835 290 R N -0.600 119.886 120.500 -0.023 0.000 2.334 290 R HA 0.190 4.530 4.340 0.000 0.000 0.216 290 R C 1.053 177.324 176.300 -0.049 0.000 0.905 290 R CA -0.035 56.050 56.100 -0.025 0.000 1.064 290 R CB 0.134 30.428 30.300 -0.010 0.000 1.046 290 R HN 0.055 nan 8.270 nan 0.000 0.508 291 S N 0.921 116.576 115.700 -0.075 0.000 2.545 291 S HA 0.189 4.659 4.470 0.000 0.000 0.275 291 S C 0.679 175.189 174.600 -0.150 0.000 1.299 291 S CA -0.467 57.648 58.200 -0.141 0.000 1.048 291 S CB 0.678 63.760 63.200 -0.196 0.000 0.938 291 S HN 0.140 nan 8.310 nan 0.000 0.496 292 R N 4.060 124.453 120.500 -0.178 0.000 2.629 292 R HA 0.301 4.641 4.340 0.000 0.000 0.408 292 R C 1.202 177.370 176.300 -0.219 0.000 1.057 292 R CA -0.109 55.907 56.100 -0.140 0.000 1.119 292 R CB -0.620 29.638 30.300 -0.069 0.000 1.403 292 R HN 0.692 nan 8.270 nan 0.000 0.576 293 I N -0.583 119.732 120.570 -0.424 0.000 2.194 293 I HA -0.297 3.873 4.170 0.000 0.000 0.246 293 I C 1.596 177.427 176.117 -0.477 0.000 1.093 293 I CA 2.066 63.015 61.300 -0.585 0.000 1.355 293 I CB -0.101 37.318 38.000 -0.967 0.000 1.046 293 I HN 0.238 nan 8.210 nan 0.000 0.413 294 W N 0.814 122.086 121.300 -0.046 0.000 2.409 294 W HA -0.136 4.524 4.660 -0.001 0.000 0.299 294 W C 2.283 178.790 176.519 -0.019 0.000 1.203 294 W CA 0.030 57.353 57.345 -0.036 0.000 1.298 294 W CB -0.419 29.021 29.460 -0.033 0.000 1.127 294 W HN 0.061 nan 8.180 nan 0.000 0.528 295 D N 0.373 120.863 120.400 0.151 0.000 2.144 295 D HA -0.200 4.440 4.640 0.000 0.000 0.200 295 D C 1.791 178.136 176.300 0.074 0.000 0.978 295 D CA 1.486 55.550 54.000 0.106 0.000 0.833 295 D CB -0.544 40.296 40.800 0.066 0.000 0.961 295 D HN 0.355 nan 8.370 nan 0.000 0.470 296 E N 0.804 121.015 120.200 0.019 0.000 2.051 296 E HA -0.169 4.181 4.350 0.000 0.000 0.192 296 E C 2.004 178.615 176.600 0.018 0.000 0.991 296 E CA 1.066 57.467 56.400 0.002 0.000 0.799 296 E CB 0.042 29.702 29.700 -0.067 0.000 0.748 296 E HN 0.141 nan 8.360 nan 0.000 0.449 297 A N 1.398 124.241 122.820 0.038 0.000 1.877 297 A HA -0.265 4.055 4.320 0.000 0.000 0.216 297 A C 2.116 179.724 177.584 0.040 0.000 1.186 297 A CA 1.804 53.877 52.037 0.060 0.000 0.620 297 A CB -0.743 18.352 19.000 0.159 0.000 0.822 297 A HN 0.489 nan 8.150 nan 0.000 0.443 298 E N -0.070 120.173 120.200 0.072 0.000 2.085 298 E HA -0.246 4.104 4.350 0.000 0.000 0.194 298 E C 1.381 177.977 176.600 -0.007 0.000 0.994 298 E CA 1.339 57.760 56.400 0.035 0.000 0.801 298 E CB -0.205 29.561 29.700 0.110 0.000 0.743 298 E HN 0.532 nan 8.360 nan 0.000 0.453 299 N N 0.657 119.410 118.700 0.089 0.000 2.513 299 N HA -0.123 4.617 4.740 0.000 0.000 0.187 299 N C 1.503 177.004 175.510 -0.015 0.000 1.056 299 N CA 0.402 53.525 53.050 0.120 0.000 0.907 299 N CB -0.180 38.378 38.487 0.119 0.000 0.954 299 N HN 0.137 nan 8.380 nan 0.000 0.445 300 R N 0.614 121.068 120.500 -0.076 0.000 2.096 300 R HA -0.067 4.273 4.340 0.000 0.000 0.235 300 R C 1.970 178.133 176.300 -0.229 0.000 1.127 300 R CA 0.490 56.505 56.100 -0.142 0.000 0.968 300 R CB -0.827 29.396 30.300 -0.129 0.000 0.861 300 R HN 0.265 nan 8.270 nan 0.000 0.440 301 L N 0.641 121.700 121.223 -0.273 0.000 2.027 301 L HA -0.134 4.206 4.340 0.000 0.000 0.206 301 L C 2.106 178.781 176.870 -0.325 0.000 1.074 301 L CA 1.918 56.546 54.840 -0.354 0.000 0.745 301 L CB -0.731 41.058 42.059 -0.449 0.000 0.898 301 L HN 0.172 nan 8.230 nan 0.000 0.433 302 H N -0.283 118.752 119.070 -0.059 0.000 2.395 302 H HA 0.103 4.660 4.556 0.001 0.000 0.299 302 H C 2.151 177.452 175.328 -0.045 0.000 1.070 302 H CA 1.245 57.270 56.048 -0.039 0.000 1.356 302 H CB -0.465 29.288 29.762 -0.015 0.000 1.401 302 H HN 0.524 nan 8.280 nan 0.000 0.524 303 A N 1.115 123.954 122.820 0.031 0.000 1.897 303 A HA -0.158 4.162 4.320 0.000 0.000 0.215 303 A C 2.368 179.912 177.584 -0.067 0.000 1.181 303 A CA 1.254 53.285 52.037 -0.009 0.000 0.620 303 A CB -0.399 18.583 19.000 -0.029 0.000 0.821 303 A HN 0.368 nan 8.150 nan 0.000 0.443 304 Q N -0.335 119.370 119.800 -0.159 0.000 2.167 304 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 304 Q C 1.964 177.906 176.000 -0.097 0.000 0.970 304 Q CA 1.481 57.155 55.803 -0.216 0.000 0.855 304 Q CB -0.124 28.268 28.738 -0.577 0.000 0.911 304 Q HN 0.631 nan 8.270 nan 0.000 0.438 305 K N 0.202 120.560 120.400 -0.071 0.000 2.097 305 K HA -0.123 4.197 4.320 0.000 0.000 0.206 305 K C 2.055 178.653 176.600 -0.004 0.000 1.049 305 K CA 1.145 57.423 56.287 -0.016 0.000 0.933 305 K CB -0.124 32.385 32.500 0.014 0.000 0.717 305 K HN 0.145 nan 8.250 nan 0.000 0.442 306 A N 1.192 124.007 122.820 -0.009 0.000 1.873 306 A HA -0.131 4.189 4.320 0.000 0.000 0.215 306 A C 2.384 179.920 177.584 -0.080 0.000 1.186 306 A CA 1.750 53.773 52.037 -0.022 0.000 0.616 306 A CB -0.853 18.146 19.000 -0.001 0.000 0.823 306 A HN 0.216 nan 8.150 nan 0.000 0.442 307 V N -1.345 118.524 119.914 -0.075 0.000 2.358 307 V HA -0.193 3.927 4.120 0.000 0.000 0.246 307 V C 2.247 178.297 176.094 -0.073 0.000 1.047 307 V CA 2.001 64.237 62.300 -0.107 0.000 1.035 307 V CB -0.941 30.864 31.823 -0.030 0.000 0.658 307 V HN 0.450 nan 8.190 nan 0.000 0.452 308 L N 0.760 121.982 121.223 -0.002 0.000 2.017 308 L HA -0.072 4.269 4.340 0.000 0.000 0.208 308 L C 3.113 179.980 176.870 -0.004 0.000 1.073 308 L CA 1.922 56.777 54.840 0.026 0.000 0.745 308 L CB -1.030 41.066 42.059 0.063 0.000 0.894 308 L HN 0.446 nan 8.230 nan 0.000 0.432 309 A N 0.001 122.814 122.820 -0.011 0.000 1.877 309 A HA -0.184 4.136 4.320 0.000 0.000 0.216 309 A C 2.501 180.067 177.584 -0.030 0.000 1.186 309 A CA 1.851 53.887 52.037 -0.002 0.000 0.620 309 A CB -0.782 18.224 19.000 0.011 0.000 0.822 309 A HN 0.417 nan 8.150 nan 0.000 0.443 310 A N -0.686 122.062 122.820 -0.120 0.000 1.969 310 A HA 0.065 4.385 4.320 0.000 0.000 0.218 310 A C 2.057 179.535 177.584 -0.177 0.000 1.169 310 A CA 1.471 53.363 52.037 -0.242 0.000 0.635 310 A CB -0.408 18.131 19.000 -0.767 0.000 0.810 310 A HN 0.477 nan 8.150 nan 0.000 0.445 311 L N -2.250 118.893 121.223 -0.135 0.000 2.463 311 L HA 0.174 4.514 4.340 0.000 0.000 0.219 311 L C 2.247 179.120 176.870 0.004 0.000 1.088 311 L CA 0.457 55.267 54.840 -0.050 0.000 0.849 311 L CB -0.166 41.864 42.059 -0.049 0.000 1.012 311 L HN 0.348 nan 8.230 nan 0.000 0.468 312 M N -0.701 118.903 119.600 0.007 0.000 2.421 312 M HA 0.210 4.690 4.480 0.000 0.000 0.258 312 M C 1.317 177.638 176.300 0.035 0.000 1.122 312 M CA -0.054 55.261 55.300 0.025 0.000 1.078 312 M CB 0.367 32.983 32.600 0.026 0.000 1.380 312 M HN 0.159 nan 8.290 nan 0.000 0.499 313 G N 0.000 108.821 108.800 0.035 0.000 5.446 313 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 313 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 313 G CA 0.000 45.128 45.100 0.046 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925