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 1tly_1_B DATA FIRST_RESID 9 DATA SEQUENCE LSDWWHQSVN VVGSYHTRFG PQIRNDTYLE YEAFAKKDWF DFYGYADAPV DATA SEQUENCE XXXXXXXXXX XXXXXXPLFM EIEPRFSIDK LTNTDLSFGP FKEWYFANNY DATA SEQUENCE IYDMGRNKDG RQSTWYMGLG TDIDTGLPMS LSMNVYAKYQ WQNYGAANEN DATA SEQUENCE EWDGYRFKIK YFVPITDLWG GQLSYIGFTN FDWGSDLGDD SGNAINGIKT DATA SEQUENCE RTNNSIASSH ILALNYDHWH YSVVARYWHD GGQWNDDAEL NFGNGNFNVR DATA SEQUENCE STGWGGYLVV GYNF 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 177.011 176.870 0.235 0.000 1.165 9 L CA 0.000 55.031 54.840 0.318 0.000 0.813 9 L CB 0.000 42.380 42.059 0.536 0.000 0.961 10 S N 0.848 116.689 115.700 0.234 0.000 2.572 10 S HA 0.171 4.642 4.470 0.002 0.000 0.228 10 S C 0.107 174.877 174.600 0.283 0.000 0.963 10 S CA -0.009 58.326 58.200 0.225 0.000 0.939 10 S CB -0.159 63.171 63.200 0.218 0.000 0.804 10 S HN 0.691 nan 8.310 nan 0.000 0.480 11 D N 0.804 121.410 120.400 0.344 0.000 2.325 11 D HA 0.106 4.747 4.640 0.002 0.000 0.225 11 D C 1.009 177.554 176.300 0.407 0.000 1.096 11 D CA 0.118 54.322 54.000 0.339 0.000 0.844 11 D CB 0.153 41.117 40.800 0.273 0.000 0.925 11 D HN 0.675 nan 8.370 nan 0.000 0.513 12 W N -2.394 118.864 121.300 -0.070 0.000 3.418 12 W HA 0.083 4.744 4.660 0.002 0.000 0.152 12 W C -0.511 175.759 176.519 -0.416 0.000 0.796 12 W CA -0.428 56.799 57.345 -0.198 0.000 1.358 12 W CB -0.301 29.133 29.460 -0.044 0.000 0.546 12 W HN -0.137 nan 8.180 nan 0.000 0.897 13 W N 5.663 126.200 121.300 -1.272 0.000 2.316 13 W HA 0.447 5.108 4.660 0.002 0.000 0.308 13 W C -1.031 175.096 176.519 -0.654 0.000 1.106 13 W CA -0.031 56.655 57.345 -1.098 0.000 1.262 13 W CB 0.293 28.956 29.460 -1.328 0.000 1.233 13 W HN -0.171 nan 8.180 nan 0.000 0.447 14 H N 4.622 123.380 119.070 -0.519 0.000 2.495 14 H HA 0.388 4.945 4.556 0.002 0.000 0.348 14 H C -0.408 174.703 175.328 -0.362 0.000 1.113 14 H CA -0.481 55.408 56.048 -0.266 0.000 1.195 14 H CB 2.001 31.686 29.762 -0.128 0.000 1.521 14 H HN 0.347 nan 8.280 nan 0.000 0.509 15 Q N 0.760 120.577 119.800 0.028 0.000 2.399 15 Q HA 0.638 4.979 4.340 0.002 0.000 0.276 15 Q C -0.697 175.367 176.000 0.105 0.000 1.098 15 Q CA -0.989 54.829 55.803 0.024 0.000 0.827 15 Q CB 3.262 32.169 28.738 0.280 0.000 1.386 15 Q HN 0.577 nan 8.270 nan 0.000 0.443 16 S N 0.305 116.030 115.700 0.043 0.000 2.542 16 S HA 0.510 4.981 4.470 0.002 0.000 0.276 16 S C -1.795 172.923 174.600 0.195 0.000 1.148 16 S CA -0.559 57.757 58.200 0.192 0.000 0.886 16 S CB 1.487 64.770 63.200 0.138 0.000 1.109 16 S HN 0.309 nan 8.310 nan 0.000 0.458 17 V N 5.308 125.419 119.914 0.327 0.000 2.495 17 V HA 0.664 4.785 4.120 0.002 0.000 0.298 17 V C -0.494 175.731 176.094 0.217 0.000 1.031 17 V CA -0.775 61.698 62.300 0.288 0.000 0.871 17 V CB 1.741 33.753 31.823 0.314 0.000 0.988 17 V HN 0.892 nan 8.190 nan 0.000 0.432 18 N N 2.501 121.314 118.700 0.189 0.000 2.405 18 N HA 0.667 5.408 4.740 0.002 0.000 0.285 18 N C -1.438 174.148 175.510 0.127 0.000 1.262 18 N CA -0.507 52.627 53.050 0.139 0.000 0.773 18 N CB 2.596 41.167 38.487 0.140 0.000 1.490 18 N HN 0.319 nan 8.380 nan 0.000 0.486 19 V N 1.180 121.143 119.914 0.083 0.000 2.409 19 V HA 0.449 4.571 4.120 0.002 0.000 0.291 19 V C -0.134 175.941 176.094 -0.032 0.000 1.020 19 V CA -0.694 61.632 62.300 0.044 0.000 0.848 19 V CB 1.606 33.467 31.823 0.063 0.000 0.990 19 V HN 0.369 nan 8.190 nan 0.000 0.430 20 V N 3.124 122.918 119.914 -0.200 0.000 2.628 20 V HA 0.859 4.980 4.120 0.002 0.000 0.306 20 V C 0.544 176.453 176.094 -0.308 0.000 1.045 20 V CA -0.430 61.688 62.300 -0.304 0.000 0.905 20 V CB 2.081 33.556 31.823 -0.581 0.000 0.997 20 V HN 0.957 nan 8.190 nan 0.000 0.436 21 G N 1.809 110.565 108.800 -0.075 0.000 2.644 21 G HA2 0.597 4.558 3.960 0.002 0.000 0.300 21 G HA3 0.597 4.558 3.960 0.002 0.000 0.300 21 G C -0.374 174.584 174.900 0.098 0.000 1.395 21 G CA -0.277 44.826 45.100 0.004 0.000 0.964 21 G HN 0.875 nan 8.290 nan 0.000 0.511 22 S N 1.271 117.040 115.700 0.115 0.000 2.593 22 S HA 0.759 5.230 4.470 0.002 0.000 0.297 22 S C -1.143 173.507 174.600 0.084 0.000 1.112 22 S CA -0.895 57.314 58.200 0.015 0.000 1.043 22 S CB 1.969 65.227 63.200 0.097 0.000 1.054 22 S HN 0.799 nan 8.310 nan 0.000 0.516 23 Y N 1.445 121.661 120.300 -0.140 0.000 2.332 23 Y HA 0.389 4.940 4.550 0.002 0.000 0.325 23 Y C -0.609 175.357 175.900 0.109 0.000 1.054 23 Y CA -0.306 57.794 58.100 0.001 0.000 1.119 23 Y CB 0.553 38.989 38.460 -0.041 0.000 1.168 23 Y HN 1.058 nan 8.280 nan 0.000 0.439 24 H N 1.832 120.567 119.070 -0.558 0.000 2.880 24 H HA -0.148 4.409 4.556 0.002 0.000 0.304 24 H C 0.054 175.184 175.328 -0.330 0.000 1.259 24 H CA 0.663 56.414 56.048 -0.495 0.000 1.153 24 H CB -1.677 27.748 29.762 -0.562 0.000 1.395 24 H HN 0.711 nan 8.280 nan 0.000 0.420 25 T N 0.170 114.568 114.554 -0.259 0.000 2.903 25 T HA 0.248 4.599 4.350 0.002 0.000 0.314 25 T C 1.406 175.542 174.700 -0.941 0.000 1.078 25 T CA 0.094 61.924 62.100 -0.450 0.000 1.114 25 T CB 0.537 69.340 68.868 -0.108 0.000 0.987 25 T HN 0.402 nan 8.240 nan 0.000 0.548 26 R N 1.209 120.512 120.500 -1.996 0.000 2.642 26 R HA 0.210 4.551 4.340 0.002 0.000 0.435 26 R C 0.486 175.989 176.300 -1.328 0.000 1.046 26 R CA -0.115 55.009 56.100 -1.627 0.000 1.103 26 R CB 0.193 29.568 30.300 -1.542 0.000 1.425 26 R HN 0.537 nan 8.270 nan 0.000 0.586 27 F N 0.335 119.874 119.950 -0.686 0.000 2.456 27 F HA 0.135 4.663 4.527 0.002 0.000 0.298 27 F C 1.745 177.513 175.800 -0.054 0.000 1.104 27 F CA 0.297 58.188 58.000 -0.183 0.000 1.435 27 F CB 0.358 39.372 39.000 0.023 0.000 1.078 27 F HN 0.085 nan 8.300 nan 0.000 0.546 28 G N -0.682 108.067 108.800 -0.085 0.000 2.820 28 G HA2 0.360 4.321 3.960 0.002 0.000 0.291 28 G HA3 0.360 4.321 3.960 0.002 0.000 0.291 28 G C -2.068 172.415 174.900 -0.695 0.000 1.323 28 G CA -1.095 43.861 45.100 -0.239 0.000 1.055 28 G HN -0.232 nan 8.290 nan 0.000 0.520 29 P HA -0.001 nan 4.420 nan 0.000 0.217 29 P C 0.279 177.279 177.300 -0.500 0.000 1.150 29 P CA 1.036 63.435 63.100 -1.168 0.000 0.832 29 P CB 0.255 31.310 31.700 -1.075 0.000 0.787 30 Q N -0.803 118.747 119.800 -0.416 0.000 2.342 30 Q HA 0.423 4.764 4.340 0.002 0.000 0.267 30 Q C -0.118 175.664 176.000 -0.363 0.000 1.038 30 Q CA -1.027 54.547 55.803 -0.381 0.000 0.832 30 Q CB 1.962 30.432 28.738 -0.446 0.000 1.323 30 Q HN 0.014 nan 8.270 nan 0.000 0.448 31 I N 1.984 122.331 120.570 -0.371 0.000 2.948 31 I HA -0.013 4.158 4.170 0.002 0.000 0.290 31 I C 0.310 176.221 176.117 -0.343 0.000 1.226 31 I CA 0.790 61.845 61.300 -0.407 0.000 1.413 31 I CB 0.282 37.982 38.000 -0.500 0.000 1.352 31 I HN 0.439 nan 8.210 nan 0.000 0.597 32 R N 4.501 124.814 120.500 -0.312 0.000 2.808 32 R HA 0.509 4.850 4.340 0.002 0.000 0.272 32 R C -1.334 174.889 176.300 -0.128 0.000 0.995 32 R CA -1.026 54.958 56.100 -0.193 0.000 0.917 32 R CB 1.834 32.053 30.300 -0.135 0.000 1.217 32 R HN 0.550 nan 8.270 nan 0.000 0.471 33 N N 1.509 120.185 118.700 -0.040 0.000 2.430 33 N HA 0.334 5.075 4.740 0.002 0.000 0.290 33 N C -1.680 173.884 175.510 0.089 0.000 1.063 33 N CA -0.515 52.565 53.050 0.050 0.000 0.883 33 N CB 2.329 40.872 38.487 0.093 0.000 1.465 33 N HN 0.516 nan 8.380 nan 0.000 0.493 34 D N -0.171 120.319 120.400 0.151 0.000 2.592 34 D HA 0.589 5.230 4.640 0.002 0.000 0.263 34 D C -0.475 175.942 176.300 0.195 0.000 1.132 34 D CA -0.173 53.950 54.000 0.204 0.000 0.996 34 D CB 1.812 42.795 40.800 0.305 0.000 1.442 34 D HN 0.439 nan 8.370 nan 0.000 0.486 35 T N -1.794 112.883 114.554 0.205 0.000 2.933 35 T HA 0.786 5.137 4.350 0.002 0.000 0.305 35 T C -1.321 173.486 174.700 0.177 0.000 1.092 35 T CA -0.804 61.329 62.100 0.055 0.000 1.008 35 T CB 1.149 70.051 68.868 0.056 0.000 1.102 35 T HN 0.529 nan 8.240 nan 0.000 0.469 36 Y N 0.141 120.517 120.300 0.128 0.000 2.774 36 Y HA 0.680 5.231 4.550 0.002 0.000 0.346 36 Y C -2.137 173.844 175.900 0.135 0.000 1.222 36 Y CA -1.958 56.217 58.100 0.124 0.000 1.088 36 Y CB 0.301 38.839 38.460 0.130 0.000 1.354 36 Y HN 0.612 nan 8.280 nan 0.000 0.455 37 L N 2.147 123.593 121.223 0.372 0.000 2.379 37 L HA 0.601 4.942 4.340 0.002 0.000 0.269 37 L C -0.125 176.985 176.870 0.399 0.000 1.084 37 L CA -0.357 54.655 54.840 0.287 0.000 0.802 37 L CB 1.386 43.572 42.059 0.213 0.000 1.175 37 L HN 0.952 nan 8.230 nan 0.000 0.448 38 E N 1.407 121.803 120.200 0.327 0.000 2.321 38 E HA 0.259 4.610 4.350 0.002 0.000 0.278 38 E C -2.085 174.702 176.600 0.311 0.000 0.902 38 E CA -0.600 56.014 56.400 0.357 0.000 0.758 38 E CB 2.373 32.300 29.700 0.377 0.000 1.213 38 E HN 0.422 nan 8.360 nan 0.000 0.426 39 Y N 2.947 123.360 120.300 0.188 0.000 2.335 39 Y HA 0.431 4.982 4.550 0.002 0.000 0.338 39 Y C -0.870 175.105 175.900 0.126 0.000 0.977 39 Y CA -0.407 57.773 58.100 0.133 0.000 1.114 39 Y CB 1.346 39.861 38.460 0.093 0.000 1.182 39 Y HN 0.488 nan 8.280 nan 0.000 0.463 40 E N 3.701 123.510 120.200 -0.652 0.000 2.244 40 E HA 0.838 5.189 4.350 0.002 0.000 0.266 40 E C -1.514 174.590 176.600 -0.827 0.000 0.914 40 E CA -1.355 54.710 56.400 -0.559 0.000 0.794 40 E CB 1.926 31.506 29.700 -0.199 0.000 1.210 40 E HN 0.723 nan 8.360 nan 0.000 0.414 41 A N 2.438 124.916 122.820 -0.571 0.000 2.456 41 A HA 0.485 4.806 4.320 0.002 0.000 0.288 41 A C -1.904 175.441 177.584 -0.399 0.000 1.042 41 A CA -0.569 51.132 52.037 -0.559 0.000 0.738 41 A CB 0.560 19.298 19.000 -0.436 0.000 1.266 41 A HN 0.480 nan 8.150 nan 0.000 0.407 42 F N 2.718 122.343 119.950 -0.542 0.000 2.477 42 F HA 0.782 5.310 4.527 0.002 0.000 0.335 42 F C -0.036 175.475 175.800 -0.481 0.000 1.130 42 F CA -0.415 57.382 58.000 -0.340 0.000 0.948 42 F CB 1.615 40.523 39.000 -0.153 0.000 1.154 42 F HN 0.912 nan 8.300 nan 0.000 0.439 43 A N 4.941 127.172 122.820 -0.983 0.000 2.413 43 A HA 0.823 5.144 4.320 0.002 0.000 0.307 43 A C -1.484 175.593 177.584 -0.845 0.000 1.087 43 A CA -0.833 50.753 52.037 -0.751 0.000 0.750 43 A CB 1.728 20.588 19.000 -0.233 0.000 1.296 43 A HN 0.594 nan 8.150 nan 0.000 0.423 44 K N 0.934 121.096 120.400 -0.396 0.000 2.762 44 K HA 0.331 4.652 4.320 0.002 0.000 0.272 44 K C -1.429 175.167 176.600 -0.006 0.000 1.093 44 K CA -0.008 56.100 56.287 -0.299 0.000 1.048 44 K CB 0.695 33.033 32.500 -0.269 0.000 1.304 44 K HN 0.672 nan 8.250 nan 0.000 0.511 45 K N 3.073 123.461 120.400 -0.020 0.000 2.292 45 K HA 0.183 4.504 4.320 0.002 0.000 0.257 45 K C 0.654 177.216 176.600 -0.063 0.000 0.940 45 K CA -0.435 55.831 56.287 -0.036 0.000 0.811 45 K CB 0.966 33.402 32.500 -0.108 0.000 1.120 45 K HN 0.685 nan 8.250 nan 0.000 0.428 46 D N 5.089 125.497 120.400 0.013 0.000 5.834 46 D HA -0.275 4.366 4.640 0.002 0.000 0.205 46 D C 0.765 177.195 176.300 0.217 0.000 1.697 46 D CA 2.184 56.258 54.000 0.123 0.000 0.814 46 D CB -0.340 40.567 40.800 0.179 0.000 0.832 46 D HN 0.842 nan 8.370 nan 0.000 0.753 47 W N 0.246 121.666 121.300 0.201 0.000 3.103 47 W HA 0.445 5.106 4.660 0.002 0.000 0.325 47 W C 0.193 176.961 176.519 0.414 0.000 1.170 47 W CA -0.765 56.727 57.345 0.246 0.000 1.712 47 W CB -0.718 28.872 29.460 0.216 0.000 1.068 47 W HN 0.016 nan 8.180 nan 0.000 0.592 48 F N 2.961 122.699 119.950 -0.353 0.000 2.628 48 F HA 0.509 5.037 4.527 0.002 0.000 0.309 48 F C -1.563 174.117 175.800 -0.199 0.000 1.108 48 F CA -1.270 56.557 58.000 -0.287 0.000 0.971 48 F CB 1.409 40.005 39.000 -0.673 0.000 1.279 48 F HN -0.175 nan 8.300 nan 0.000 0.441 49 D N 3.342 123.329 120.400 -0.689 0.000 2.350 49 D HA 0.615 5.256 4.640 0.002 0.000 0.238 49 D C -1.654 174.138 176.300 -0.845 0.000 0.989 49 D CA -0.474 53.051 54.000 -0.792 0.000 0.921 49 D CB 2.494 43.057 40.800 -0.395 0.000 1.297 49 D HN 0.701 nan 8.370 nan 0.000 0.490 50 F N 0.460 119.876 119.950 -0.890 0.000 2.641 50 F HA 0.558 5.086 4.527 0.002 0.000 0.308 50 F C -2.457 173.162 175.800 -0.301 0.000 1.105 50 F CA -0.931 56.745 58.000 -0.539 0.000 0.964 50 F CB 1.717 40.441 39.000 -0.460 0.000 1.294 50 F HN 0.415 nan 8.300 nan 0.000 0.442 51 Y N 3.450 122.892 120.300 -1.431 0.000 2.504 51 Y HA 0.802 5.353 4.550 0.002 0.000 0.344 51 Y C -0.909 174.181 175.900 -1.350 0.000 1.023 51 Y CA -0.657 56.813 58.100 -1.050 0.000 1.020 51 Y CB 2.343 40.544 38.460 -0.432 0.000 1.282 51 Y HN 0.956 nan 8.280 nan 0.000 0.454 52 G N 3.136 110.866 108.800 -1.783 0.000 2.632 52 G HA2 0.516 4.477 3.960 0.002 0.000 0.292 52 G HA3 0.516 4.477 3.960 0.002 0.000 0.292 52 G C -2.544 171.899 174.900 -0.762 0.000 1.465 52 G CA -0.529 43.952 45.100 -1.032 0.000 0.824 52 G HN 1.067 nan 8.290 nan 0.000 0.509 53 Y N -1.596 118.419 120.300 -0.475 0.000 2.581 53 Y HA 0.857 5.408 4.550 0.002 0.000 0.337 53 Y C -0.579 175.308 175.900 -0.021 0.000 1.108 53 Y CA -1.363 56.592 58.100 -0.243 0.000 1.033 53 Y CB 1.414 39.757 38.460 -0.196 0.000 1.318 53 Y HN 1.277 nan 8.280 nan 0.000 0.459 54 A N 2.341 125.288 122.820 0.211 0.000 2.393 54 A HA 0.697 5.018 4.320 0.002 0.000 0.306 54 A C -1.745 176.029 177.584 0.318 0.000 1.050 54 A CA -0.713 51.430 52.037 0.177 0.000 0.724 54 A CB 1.148 20.257 19.000 0.182 0.000 1.248 54 A HN 0.726 nan 8.150 nan 0.000 0.424 55 D N 0.935 121.508 120.400 0.288 0.000 2.362 55 D HA 0.676 5.317 4.640 0.002 0.000 0.247 55 D C -0.397 175.983 176.300 0.134 0.000 1.050 55 D CA 0.159 54.294 54.000 0.224 0.000 0.839 55 D CB 2.158 42.928 40.800 -0.049 0.000 1.283 55 D HN 0.776 nan 8.370 nan 0.000 0.477 56 A N 2.430 125.352 122.820 0.170 0.000 2.449 56 A HA 0.688 5.009 4.320 0.002 0.000 0.302 56 A C -2.773 174.916 177.584 0.176 0.000 1.048 56 A CA -1.506 50.611 52.037 0.134 0.000 0.708 56 A CB 1.588 20.668 19.000 0.133 0.000 1.274 56 A HN 0.225 nan 8.150 nan 0.000 0.410 57 P HA 0.195 nan 4.420 nan 0.000 0.269 57 P C 0.304 177.700 177.300 0.159 0.000 1.211 57 P CA -0.095 63.095 63.100 0.151 0.000 0.781 57 P CB 0.410 32.166 31.700 0.092 0.000 0.877 76 L N -0.931 120.323 121.223 0.052 0.000 2.301 76 L HA 0.956 5.297 4.340 0.002 0.000 0.249 76 L C -1.951 174.978 176.870 0.099 0.000 1.069 76 L CA -1.099 53.789 54.840 0.080 0.000 0.865 76 L CB 2.656 44.770 42.059 0.093 0.000 1.467 76 L HN 0.016 nan 8.230 nan 0.000 0.419 77 F N 2.315 122.224 119.950 -0.068 0.000 2.630 77 F HA 0.670 5.198 4.527 0.002 0.000 0.325 77 F C -1.084 174.637 175.800 -0.131 0.000 1.184 77 F CA -0.547 57.377 58.000 -0.127 0.000 1.011 77 F CB 1.917 40.828 39.000 -0.147 0.000 1.268 77 F HN 0.754 nan 8.300 nan 0.000 0.480 78 M N 4.049 123.215 119.600 -0.723 0.000 2.518 78 M HA 0.665 5.146 4.480 0.002 0.000 0.300 78 M C -1.925 173.835 176.300 -0.900 0.000 1.175 78 M CA -0.551 54.375 55.300 -0.624 0.000 0.890 78 M CB 2.500 34.967 32.600 -0.222 0.000 1.710 78 M HN 0.632 nan 8.290 nan 0.000 0.453 79 E N 3.486 123.156 120.200 -0.883 0.000 2.263 79 E HA 0.689 5.040 4.350 0.002 0.000 0.268 79 E C -1.816 174.522 176.600 -0.437 0.000 0.884 79 E CA -0.852 55.143 56.400 -0.675 0.000 0.766 79 E CB 2.131 31.414 29.700 -0.694 0.000 1.196 79 E HN 0.849 nan 8.360 nan 0.000 0.416 80 I N 0.502 120.957 120.570 -0.190 0.000 2.569 80 I HA 0.563 4.734 4.170 0.002 0.000 0.296 80 I C -0.776 175.315 176.117 -0.044 0.000 1.028 80 I CA -0.748 60.501 61.300 -0.086 0.000 1.082 80 I CB 2.152 40.322 38.000 0.284 0.000 1.264 80 I HN 0.411 nan 8.210 nan 0.000 0.429 81 E N 6.488 126.548 120.200 -0.234 0.000 2.683 81 E HA 0.356 4.707 4.350 0.002 0.000 0.224 81 E C -2.617 173.942 176.600 -0.068 0.000 1.046 81 E CA -1.705 54.638 56.400 -0.095 0.000 0.811 81 E CB 1.471 31.110 29.700 -0.103 0.000 1.296 81 E HN 0.490 nan 8.360 nan 0.000 0.421 82 P HA 0.310 nan 4.420 nan 0.000 0.294 82 P C -0.700 176.497 177.300 -0.172 0.000 1.294 82 P CA -0.642 62.544 63.100 0.144 0.000 0.827 82 P CB 1.515 33.413 31.700 0.330 0.000 0.992 83 R N 2.559 122.851 120.500 -0.346 0.000 2.686 83 R HA 0.587 4.928 4.340 0.002 0.000 0.286 83 R C -0.805 175.343 176.300 -0.254 0.000 0.969 83 R CA -0.666 55.285 56.100 -0.249 0.000 0.898 83 R CB 1.728 31.945 30.300 -0.139 0.000 1.183 83 R HN 0.409 nan 8.270 nan 0.000 0.456 84 F N 0.190 120.482 119.950 0.571 0.000 2.467 84 F HA 0.245 4.773 4.527 0.002 0.000 0.336 84 F C 0.845 176.964 175.800 0.531 0.000 1.123 84 F CA -0.821 57.564 58.000 0.641 0.000 0.964 84 F CB 2.141 41.552 39.000 0.685 0.000 1.136 84 F HN 0.310 nan 8.300 nan 0.000 0.447 85 S N 4.005 119.984 115.700 0.466 0.000 2.466 85 S HA 0.180 4.651 4.470 0.002 0.000 0.286 85 S C 1.402 176.119 174.600 0.196 0.000 1.221 85 S CA -0.377 57.828 58.200 0.010 0.000 1.091 85 S CB -0.194 62.979 63.200 -0.045 0.000 0.956 85 S HN 0.622 nan 8.310 nan 0.000 0.501 86 I N 4.110 124.792 120.570 0.186 0.000 2.286 86 I HA -0.155 4.016 4.170 0.002 0.000 0.248 86 I C 1.782 177.986 176.117 0.146 0.000 1.115 86 I CA 1.070 62.495 61.300 0.208 0.000 1.392 86 I CB -0.328 37.810 38.000 0.232 0.000 1.065 86 I HN 0.546 nan 8.210 nan 0.000 0.418 87 D N 1.150 121.624 120.400 0.124 0.000 2.088 87 D HA -0.185 4.456 4.640 0.002 0.000 0.191 87 D C 2.117 178.479 176.300 0.103 0.000 0.992 87 D CA 1.251 55.319 54.000 0.115 0.000 0.831 87 D CB -0.141 40.726 40.800 0.110 0.000 0.973 87 D HN 0.001 nan 8.370 nan 0.000 0.447 88 K N 0.211 120.679 120.400 0.114 0.000 2.074 88 K HA -0.097 4.224 4.320 0.002 0.000 0.209 88 K C 2.098 178.767 176.600 0.115 0.000 1.048 88 K CA 0.856 57.227 56.287 0.141 0.000 0.926 88 K CB -0.552 32.087 32.500 0.232 0.000 0.713 88 K HN 0.199 nan 8.250 nan 0.000 0.444 89 L N -0.468 120.834 121.223 0.131 0.000 2.023 89 L HA -0.112 4.229 4.340 0.002 0.000 0.205 89 L C 2.043 178.933 176.870 0.034 0.000 1.073 89 L CA 1.379 56.258 54.840 0.064 0.000 0.745 89 L CB -0.670 41.448 42.059 0.099 0.000 0.900 89 L HN 0.114 nan 8.230 nan 0.000 0.435 90 T N -0.607 113.979 114.554 0.053 0.000 3.051 90 T HA -0.107 4.244 4.350 0.002 0.000 0.269 90 T C 0.969 175.685 174.700 0.027 0.000 1.127 90 T CA 0.432 62.550 62.100 0.030 0.000 1.107 90 T CB -0.346 68.543 68.868 0.035 0.000 0.898 90 T HN 0.352 nan 8.240 nan 0.000 0.517 91 N N 1.850 120.575 118.700 0.041 0.000 2.725 91 N HA -0.154 4.587 4.740 0.002 0.000 0.251 91 N C -1.376 174.157 175.510 0.039 0.000 1.031 91 N CA 0.847 53.921 53.050 0.039 0.000 0.720 91 N CB -1.150 37.349 38.487 0.020 0.000 0.930 91 N HN 0.332 nan 8.380 nan 0.000 0.543 92 T N 0.861 115.446 114.554 0.051 0.000 3.011 92 T HA 0.071 4.422 4.350 0.002 0.000 0.303 92 T C -0.755 173.991 174.700 0.077 0.000 0.997 92 T CA -0.705 61.425 62.100 0.050 0.000 1.007 92 T CB 1.640 70.526 68.868 0.030 0.000 1.017 92 T HN 0.112 nan 8.240 nan 0.000 0.443 93 D N 3.781 124.231 120.400 0.083 0.000 2.359 93 D HA 0.021 4.662 4.640 0.002 0.000 0.273 93 D C 0.728 177.114 176.300 0.143 0.000 1.362 93 D CA 0.067 54.137 54.000 0.117 0.000 1.010 93 D CB 0.458 41.321 40.800 0.105 0.000 1.090 93 D HN 0.524 nan 8.370 nan 0.000 0.521 94 L N 2.614 123.956 121.223 0.198 0.000 2.591 94 L HA 0.029 4.370 4.340 0.002 0.000 0.228 94 L C 1.423 178.551 176.870 0.431 0.000 1.133 94 L CA -0.232 54.744 54.840 0.227 0.000 0.880 94 L CB -0.209 41.964 42.059 0.190 0.000 1.033 94 L HN 0.219 nan 8.230 nan 0.000 0.450 95 S N 1.071 117.003 115.700 0.388 0.000 2.558 95 S HA 0.088 4.559 4.470 0.002 0.000 0.293 95 S C -0.619 174.282 174.600 0.502 0.000 1.292 95 S CA 0.017 58.465 58.200 0.413 0.000 1.063 95 S CB 0.118 63.469 63.200 0.252 0.000 0.831 95 S HN 0.212 nan 8.310 nan 0.000 0.499 96 F N 4.853 125.035 119.950 0.388 0.000 2.670 96 F HA 0.533 5.061 4.527 0.002 0.000 0.332 96 F C 0.228 176.287 175.800 0.431 0.000 1.179 96 F CA 0.483 58.688 58.000 0.341 0.000 1.076 96 F CB 0.355 39.538 39.000 0.306 0.000 1.322 96 F HN 1.032 nan 8.300 nan 0.000 0.515 97 G N 6.344 114.921 108.800 -0.372 0.000 2.574 97 G HA2 -0.301 3.660 3.960 0.002 0.000 0.286 97 G HA3 -0.301 3.660 3.960 0.002 0.000 0.286 97 G C -1.942 172.856 174.900 -0.169 0.000 1.212 97 G CA 0.035 44.894 45.100 -0.402 0.000 0.979 97 G HN 0.569 nan 8.290 nan 0.000 0.557 98 P HA 0.190 nan 4.420 nan 0.000 0.229 98 P C 0.525 177.569 177.300 -0.427 0.000 1.160 98 P CA 0.589 63.460 63.100 -0.382 0.000 0.777 98 P CB -0.025 31.351 31.700 -0.539 0.000 0.814 99 F N 0.497 120.381 119.950 -0.109 0.000 2.494 99 F HA 0.148 4.676 4.527 0.002 0.000 0.351 99 F C 1.617 177.362 175.800 -0.092 0.000 1.205 99 F CA 0.002 57.910 58.000 -0.153 0.000 1.125 99 F CB -0.074 38.860 39.000 -0.109 0.000 1.268 99 F HN -0.204 nan 8.300 nan 0.000 0.593 100 K N 1.390 121.785 120.400 -0.007 0.000 2.025 100 K HA -0.061 4.260 4.320 0.002 0.000 0.207 100 K C 0.602 177.236 176.600 0.057 0.000 1.049 100 K CA 1.178 57.490 56.287 0.040 0.000 0.933 100 K CB 0.189 32.705 32.500 0.027 0.000 0.714 100 K HN 0.582 nan 8.250 nan 0.000 0.438 101 E N -1.557 118.621 120.200 -0.035 0.000 2.449 101 E HA 0.294 4.645 4.350 0.002 0.000 0.278 101 E C -1.789 174.668 176.600 -0.240 0.000 0.992 101 E CA -0.791 55.594 56.400 -0.025 0.000 0.807 101 E CB 1.390 31.104 29.700 0.025 0.000 1.350 101 E HN -0.025 nan 8.360 nan 0.000 0.462 102 W N 0.725 122.095 121.300 0.116 0.000 2.819 102 W HA 0.535 5.196 4.660 0.002 0.000 0.337 102 W C -1.171 175.427 176.519 0.132 0.000 1.077 102 W CA -0.323 57.154 57.345 0.221 0.000 1.226 102 W CB 1.189 30.747 29.460 0.163 0.000 1.419 102 W HN 0.371 nan 8.180 nan 0.000 0.502 103 Y N 1.167 121.725 120.300 0.430 0.000 2.576 103 Y HA 0.423 4.974 4.550 0.002 0.000 0.346 103 Y C -0.771 175.413 175.900 0.473 0.000 1.018 103 Y CA -2.193 56.144 58.100 0.395 0.000 1.050 103 Y CB 1.532 40.148 38.460 0.260 0.000 1.280 103 Y HN 0.360 nan 8.280 nan 0.000 0.474 104 F N 2.425 122.700 119.950 0.542 0.000 2.350 104 F HA 0.765 5.293 4.527 0.002 0.000 0.365 104 F C -0.307 175.797 175.800 0.506 0.000 1.122 104 F CA -0.759 57.531 58.000 0.483 0.000 1.139 104 F CB -0.058 39.263 39.000 0.535 0.000 1.220 104 F HN 0.566 nan 8.300 nan 0.000 0.499 105 A N 5.268 128.292 122.820 0.340 0.000 2.306 105 A HA 0.592 4.913 4.320 0.002 0.000 0.314 105 A C -1.232 176.514 177.584 0.269 0.000 1.164 105 A CA -0.730 51.414 52.037 0.178 0.000 0.822 105 A CB 0.826 19.875 19.000 0.081 0.000 1.130 105 A HN 0.874 nan 8.150 nan 0.000 0.496 106 N N 1.091 119.989 118.700 0.329 0.000 2.310 106 N HA 0.439 5.180 4.740 0.002 0.000 0.292 106 N C -1.468 174.290 175.510 0.412 0.000 1.049 106 N CA -0.550 52.788 53.050 0.479 0.000 0.849 106 N CB 1.669 40.413 38.487 0.429 0.000 1.532 106 N HN 0.589 nan 8.380 nan 0.000 0.479 107 N N 1.822 120.741 118.700 0.365 0.000 2.573 107 N HA 0.212 4.954 4.740 0.002 0.000 0.262 107 N C -2.014 173.721 175.510 0.374 0.000 1.029 107 N CA -0.467 52.678 53.050 0.158 0.000 0.882 107 N CB 0.385 38.702 38.487 -0.284 0.000 1.204 107 N HN 0.482 nan 8.380 nan 0.000 0.519 108 Y N 4.387 124.773 120.300 0.143 0.000 2.328 108 Y HA 0.618 5.169 4.550 0.002 0.000 0.337 108 Y C -1.208 174.680 175.900 -0.020 0.000 0.966 108 Y CA -1.072 57.078 58.100 0.083 0.000 1.136 108 Y CB 0.603 38.994 38.460 -0.114 0.000 1.170 108 Y HN 0.374 nan 8.280 nan 0.000 0.470 109 I N 7.692 127.863 120.570 -0.665 0.000 2.404 109 I HA 0.313 4.484 4.170 0.002 0.000 0.293 109 I C -1.302 174.298 176.117 -0.861 0.000 0.992 109 I CA -0.784 60.109 61.300 -0.678 0.000 1.149 109 I CB 1.394 39.226 38.000 -0.280 0.000 1.315 109 I HN 0.608 nan 8.210 nan 0.000 0.446 110 Y N 4.989 124.710 120.300 -0.964 0.000 2.406 110 Y HA 0.607 5.159 4.550 0.002 0.000 0.340 110 Y C -1.412 174.144 175.900 -0.572 0.000 0.975 110 Y CA -0.726 56.977 58.100 -0.662 0.000 1.056 110 Y CB 1.572 39.742 38.460 -0.482 0.000 1.210 110 Y HN 0.575 nan 8.280 nan 0.000 0.448 111 D N 6.452 126.305 120.400 -0.912 0.000 2.505 111 D HA 0.192 4.833 4.640 0.002 0.000 0.250 111 D C -0.242 175.644 176.300 -0.690 0.000 1.164 111 D CA -0.316 53.389 54.000 -0.490 0.000 0.870 111 D CB 1.597 42.452 40.800 0.092 0.000 1.160 111 D HN 0.855 nan 8.370 nan 0.000 0.549 112 M N 2.568 121.818 119.600 -0.583 0.000 2.331 112 M HA 0.311 4.792 4.480 0.002 0.000 0.266 112 M C 1.025 177.273 176.300 -0.087 0.000 1.055 112 M CA -0.034 55.066 55.300 -0.334 0.000 1.048 112 M CB 0.508 33.025 32.600 -0.139 0.000 1.460 112 M HN 0.391 nan 8.290 nan 0.000 0.519 113 G N 2.079 110.857 108.800 -0.036 0.000 2.224 113 G HA2 -0.120 3.841 3.960 0.002 0.000 0.357 113 G HA3 -0.120 3.841 3.960 0.002 0.000 0.357 113 G C -0.049 174.861 174.900 0.017 0.000 1.436 113 G CA -0.312 44.795 45.100 0.012 0.000 1.070 113 G HN 0.664 nan 8.290 nan 0.000 0.556 114 R N 0.345 120.853 120.500 0.013 0.000 2.755 114 R HA 0.327 4.668 4.340 0.002 0.000 0.268 114 R C -0.796 175.502 176.300 -0.004 0.000 1.295 114 R CA -0.446 55.659 56.100 0.007 0.000 1.379 114 R CB -0.176 30.124 30.300 0.000 0.000 1.170 114 R HN 0.333 nan 8.270 nan 0.000 0.584 115 N N 1.740 120.455 118.700 0.025 0.000 2.392 115 N HA 0.089 4.830 4.740 0.002 0.000 0.283 115 N C 0.575 176.085 175.510 0.000 0.000 1.003 115 N CA -0.657 52.385 53.050 -0.014 0.000 0.892 115 N CB 1.373 39.883 38.487 0.038 0.000 1.193 115 N HN 0.238 nan 8.380 nan 0.000 0.487 116 K N 1.315 121.680 120.400 -0.059 0.000 2.063 116 K HA -0.246 4.075 4.320 0.002 0.000 0.225 116 K C -0.446 176.149 176.600 -0.008 0.000 0.954 116 K CA 2.116 58.370 56.287 -0.054 0.000 0.988 116 K CB -0.425 32.014 32.500 -0.101 0.000 0.842 116 K HN 0.889 nan 8.250 nan 0.000 0.475 117 D N -0.914 119.510 120.400 0.040 0.000 2.412 117 D HA 0.439 5.080 4.640 0.002 0.000 0.276 117 D C 0.586 176.961 176.300 0.126 0.000 1.196 117 D CA 0.300 54.339 54.000 0.065 0.000 0.905 117 D CB 0.369 41.194 40.800 0.042 0.000 1.081 117 D HN 0.504 nan 8.370 nan 0.000 0.502 118 G N 1.508 110.372 108.800 0.107 0.000 2.500 118 G HA2 -0.114 3.847 3.960 0.002 0.000 0.209 118 G HA3 -0.114 3.847 3.960 0.002 0.000 0.209 118 G C -0.877 174.085 174.900 0.103 0.000 1.283 118 G CA -1.008 44.142 45.100 0.084 0.000 0.960 118 G HN 0.574 nan 8.290 nan 0.000 0.528 119 R N -0.665 119.810 120.500 -0.041 0.000 2.950 119 R HA 0.738 5.079 4.340 0.002 0.000 0.253 119 R C -0.483 175.537 176.300 -0.468 0.000 1.168 119 R CA -0.873 55.123 56.100 -0.173 0.000 1.014 119 R CB 1.730 31.921 30.300 -0.181 0.000 1.228 119 R HN 0.726 nan 8.270 nan 0.000 0.487 120 Q N 0.782 120.253 119.800 -0.548 0.000 2.356 120 Q HA 0.382 4.723 4.340 0.002 0.000 0.270 120 Q C -1.598 174.228 176.000 -0.290 0.000 1.058 120 Q CA -0.333 55.140 55.803 -0.549 0.000 0.802 120 Q CB 2.211 30.547 28.738 -0.670 0.000 1.303 120 Q HN 0.485 nan 8.270 nan 0.000 0.444 121 S N 2.763 118.405 115.700 -0.097 0.000 2.652 121 S HA 0.448 4.919 4.470 0.002 0.000 0.252 121 S C -1.457 173.272 174.600 0.215 0.000 1.219 121 S CA -0.257 58.017 58.200 0.124 0.000 1.151 121 S CB 1.027 64.407 63.200 0.300 0.000 1.080 121 S HN 0.595 nan 8.310 nan 0.000 0.481 122 T N 4.629 119.200 114.554 0.030 0.000 2.807 122 T HA 0.467 4.818 4.350 0.002 0.000 0.279 122 T C -1.550 173.286 174.700 0.226 0.000 0.993 122 T CA -0.373 61.738 62.100 0.017 0.000 0.970 122 T CB 0.772 69.557 68.868 -0.139 0.000 0.950 122 T HN 0.629 nan 8.240 nan 0.000 0.441 123 W N 4.811 126.124 121.300 0.021 0.000 2.424 123 W HA 0.530 5.191 4.660 0.002 0.000 0.318 123 W C -2.098 174.391 176.519 -0.050 0.000 1.016 123 W CA -2.278 55.189 57.345 0.203 0.000 1.268 123 W CB 0.230 29.928 29.460 0.396 0.000 1.297 123 W HN 0.628 nan 8.180 nan 0.000 0.428 124 Y N 7.322 127.875 120.300 0.421 0.000 2.326 124 Y HA 0.436 4.987 4.550 0.002 0.000 0.337 124 Y C 0.879 176.942 175.900 0.272 0.000 1.023 124 Y CA -0.563 57.615 58.100 0.129 0.000 1.143 124 Y CB 1.196 39.505 38.460 -0.250 0.000 1.183 124 Y HN 0.317 nan 8.280 nan 0.000 0.485 125 M N 2.133 121.980 119.600 0.412 0.000 2.518 125 M HA 0.992 5.473 4.480 0.002 0.000 0.300 125 M C -0.533 176.109 176.300 0.570 0.000 1.175 125 M CA -0.518 55.062 55.300 0.467 0.000 0.890 125 M CB 2.654 35.305 32.600 0.086 0.000 1.710 125 M HN 0.713 nan 8.290 nan 0.000 0.453 126 G N 1.479 110.608 108.800 0.548 0.000 2.356 126 G HA2 0.308 4.269 3.960 0.002 0.000 0.281 126 G HA3 0.308 4.269 3.960 0.002 0.000 0.281 126 G C -2.421 172.697 174.900 0.362 0.000 1.246 126 G CA -0.892 44.442 45.100 0.391 0.000 0.889 126 G HN 0.748 nan 8.290 nan 0.000 0.486 127 L N 1.721 123.089 121.223 0.241 0.000 2.275 127 L HA 0.749 5.090 4.340 0.002 0.000 0.288 127 L C 0.529 177.535 176.870 0.226 0.000 1.046 127 L CA 0.324 55.344 54.840 0.300 0.000 0.805 127 L CB 0.456 42.692 42.059 0.294 0.000 1.193 127 L HN 1.036 nan 8.230 nan 0.000 0.426 128 G N 2.586 111.569 108.800 0.306 0.000 2.788 128 G HA2 0.669 4.630 3.960 0.002 0.000 0.293 128 G HA3 0.669 4.630 3.960 0.002 0.000 0.293 128 G C -1.155 173.917 174.900 0.288 0.000 1.305 128 G CA -0.345 44.873 45.100 0.196 0.000 1.005 128 G HN 0.663 nan 8.290 nan 0.000 0.496 129 T N -0.896 113.722 114.554 0.106 0.000 2.827 129 T HA 0.433 4.784 4.350 0.002 0.000 0.328 129 T C -2.267 172.416 174.700 -0.028 0.000 1.598 129 T CA -0.645 61.460 62.100 0.008 0.000 1.043 129 T CB 1.965 70.632 68.868 -0.335 0.000 1.447 129 T HN 0.337 nan 8.240 nan 0.000 0.491 130 D N 2.104 122.500 120.400 -0.007 0.000 2.278 130 D HA 0.561 5.202 4.640 0.002 0.000 0.245 130 D C -0.603 175.646 176.300 -0.085 0.000 1.052 130 D CA -0.182 53.812 54.000 -0.009 0.000 0.834 130 D CB 1.645 42.499 40.800 0.090 0.000 1.194 130 D HN 0.368 nan 8.370 nan 0.000 0.481 131 I N 1.667 122.174 120.570 -0.106 0.000 2.412 131 I HA 0.100 4.271 4.170 0.002 0.000 0.296 131 I C 0.239 176.273 176.117 -0.139 0.000 0.987 131 I CA -0.525 60.649 61.300 -0.209 0.000 1.180 131 I CB 1.360 39.209 38.000 -0.251 0.000 1.340 131 I HN 0.081 nan 8.210 nan 0.000 0.455 132 D N 3.713 124.014 120.400 -0.164 0.000 2.428 132 D HA 0.162 4.803 4.640 0.002 0.000 0.221 132 D C 0.986 177.216 176.300 -0.118 0.000 1.123 132 D CA -0.178 53.762 54.000 -0.101 0.000 0.869 132 D CB 0.927 41.682 40.800 -0.074 0.000 1.032 132 D HN 0.667 nan 8.370 nan 0.000 0.506 133 T N 0.242 114.740 114.554 -0.093 0.000 3.113 133 T HA 0.212 4.563 4.350 0.002 0.000 0.256 133 T C 1.580 176.235 174.700 -0.074 0.000 1.131 133 T CA 0.285 62.329 62.100 -0.093 0.000 1.074 133 T CB 0.044 68.862 68.868 -0.083 0.000 0.944 133 T HN 0.503 nan 8.240 nan 0.000 0.516 134 G N 1.005 109.770 108.800 -0.059 0.000 2.168 134 G HA2 -0.228 3.733 3.960 0.002 0.000 0.263 134 G HA3 -0.228 3.733 3.960 0.002 0.000 0.263 134 G C -0.086 174.786 174.900 -0.047 0.000 0.977 134 G CA 0.487 45.558 45.100 -0.047 0.000 0.659 134 G HN 0.614 nan 8.290 nan 0.000 0.533 135 L N -0.399 120.792 121.223 -0.052 0.000 2.304 135 L HA 0.560 4.901 4.340 0.002 0.000 0.268 135 L C -1.933 174.906 176.870 -0.052 0.000 1.010 135 L CA -2.474 52.331 54.840 -0.058 0.000 0.813 135 L CB 1.788 43.803 42.059 -0.073 0.000 1.315 135 L HN -0.182 nan 8.230 nan 0.000 0.445 136 P HA 0.194 nan 4.420 nan 0.000 0.225 136 P C -0.943 176.306 177.300 -0.086 0.000 1.813 136 P CA 0.056 63.118 63.100 -0.062 0.000 1.013 136 P CB -0.159 31.498 31.700 -0.072 0.000 1.961 137 M N -2.610 116.956 119.600 -0.057 0.000 2.880 137 M HA 0.653 5.134 4.480 0.002 0.000 0.269 137 M C -1.472 174.844 176.300 0.027 0.000 1.248 137 M CA -0.708 54.559 55.300 -0.054 0.000 0.821 137 M CB 1.789 34.352 32.600 -0.062 0.000 1.650 137 M HN -0.392 nan 8.290 nan 0.000 0.479 138 S N 1.706 117.465 115.700 0.098 0.000 2.513 138 S HA 0.851 5.322 4.470 0.002 0.000 0.299 138 S C -1.473 173.205 174.600 0.130 0.000 1.087 138 S CA -0.810 57.465 58.200 0.125 0.000 1.012 138 S CB 1.889 65.205 63.200 0.194 0.000 1.044 138 S HN 0.633 nan 8.310 nan 0.000 0.485 139 L N 2.386 123.658 121.223 0.081 0.000 2.470 139 L HA 0.645 4.986 4.340 0.002 0.000 0.268 139 L C -1.320 175.573 176.870 0.038 0.000 0.964 139 L CA -0.131 54.766 54.840 0.095 0.000 0.839 139 L CB 1.753 43.848 42.059 0.061 0.000 1.276 139 L HN 0.716 nan 8.230 nan 0.000 0.403 140 S N 5.714 121.435 115.700 0.036 0.000 2.536 140 S HA 0.779 5.250 4.470 0.002 0.000 0.287 140 S C -0.663 173.940 174.600 0.004 0.000 1.101 140 S CA -0.571 57.620 58.200 -0.016 0.000 0.950 140 S CB 2.366 65.517 63.200 -0.081 0.000 1.056 140 S HN 0.644 nan 8.310 nan 0.000 0.481 141 M N 3.066 122.686 119.600 0.033 0.000 2.393 141 M HA 0.495 4.976 4.480 0.002 0.000 0.299 141 M C -1.195 175.165 176.300 0.099 0.000 1.103 141 M CA -0.520 54.836 55.300 0.094 0.000 0.910 141 M CB 1.958 34.756 32.600 0.330 0.000 1.659 141 M HN 0.561 nan 8.290 nan 0.000 0.445 142 N N 1.814 120.536 118.700 0.037 0.000 2.242 142 N HA 0.723 5.464 4.740 0.002 0.000 0.292 142 N C -1.643 173.893 175.510 0.044 0.000 1.125 142 N CA -0.618 52.391 53.050 -0.069 0.000 0.783 142 N CB 3.084 41.404 38.487 -0.280 0.000 1.558 142 N HN 0.458 nan 8.380 nan 0.000 0.472 143 V N -0.993 118.881 119.914 -0.068 0.000 2.638 143 V HA 0.704 4.825 4.120 0.002 0.000 0.306 143 V C -1.498 174.618 176.094 0.036 0.000 1.052 143 V CA -0.673 61.763 62.300 0.228 0.000 0.885 143 V CB 0.809 32.847 31.823 0.358 0.000 0.999 143 V HN 0.594 nan 8.190 nan 0.000 0.424 144 Y N 2.171 122.709 120.300 0.398 0.000 2.634 144 Y HA 0.956 5.507 4.550 0.002 0.000 0.340 144 Y C 0.350 176.508 175.900 0.431 0.000 1.058 144 Y CA -0.706 57.631 58.100 0.395 0.000 1.081 144 Y CB 2.032 40.743 38.460 0.419 0.000 1.295 144 Y HN 1.023 nan 8.280 nan 0.000 0.487 145 A N 1.177 124.339 122.820 0.571 0.000 2.384 145 A HA 0.901 5.222 4.320 0.002 0.000 0.312 145 A C -1.141 176.641 177.584 0.330 0.000 1.113 145 A CA -0.874 51.403 52.037 0.401 0.000 0.779 145 A CB 1.712 20.921 19.000 0.348 0.000 1.307 145 A HN 0.788 nan 8.150 nan 0.000 0.436 146 K N -0.012 120.466 120.400 0.131 0.000 2.508 146 K HA 0.623 4.944 4.320 0.002 0.000 0.260 146 K C -2.015 174.351 176.600 -0.390 0.000 0.949 146 K CA -0.608 55.572 56.287 -0.179 0.000 0.834 146 K CB 1.619 33.727 32.500 -0.655 0.000 1.365 146 K HN 0.614 nan 8.250 nan 0.000 0.437 147 Y N 1.584 121.342 120.300 -0.904 0.000 2.352 147 Y HA 0.356 4.907 4.550 0.002 0.000 0.339 147 Y C -1.017 174.346 175.900 -0.895 0.000 0.992 147 Y CA -0.460 56.852 58.100 -1.313 0.000 1.100 147 Y CB 2.158 39.502 38.460 -1.860 0.000 1.192 147 Y HN 0.801 nan 8.280 nan 0.000 0.458 148 Q N 5.601 124.521 119.800 -1.467 0.000 2.293 148 Q HA 0.296 4.637 4.340 0.002 0.000 0.261 148 Q C -0.893 174.459 176.000 -1.081 0.000 0.960 148 Q CA -0.346 54.889 55.803 -0.946 0.000 0.882 148 Q CB 0.707 29.082 28.738 -0.605 0.000 1.275 148 Q HN 0.850 nan 8.270 nan 0.000 0.445 149 W N 1.655 122.720 121.300 -0.391 0.000 4.339 149 W HA 0.269 4.930 4.660 0.002 0.000 0.547 149 W C -0.164 176.241 176.519 -0.189 0.000 3.316 149 W CA -0.037 57.179 57.345 -0.214 0.000 1.224 149 W CB -0.397 29.052 29.460 -0.020 0.000 2.202 149 W HN 0.480 nan 8.180 nan 0.000 0.395 150 Q N 1.207 121.098 119.800 0.150 0.000 2.314 150 Q HA 0.122 4.463 4.340 0.002 0.000 0.258 150 Q C -0.137 175.754 176.000 -0.182 0.000 0.954 150 Q CA 0.547 56.331 55.803 -0.032 0.000 0.890 150 Q CB 0.546 29.251 28.738 -0.054 0.000 1.210 150 Q HN 0.209 nan 8.270 nan 0.000 0.410 151 N N 2.036 120.605 118.700 -0.218 0.000 2.673 151 N HA 0.089 4.830 4.740 0.002 0.000 0.265 151 N C -1.169 174.239 175.510 -0.170 0.000 1.709 151 N CA -0.165 52.705 53.050 -0.300 0.000 0.792 151 N CB 0.235 38.632 38.487 -0.150 0.000 1.286 151 N HN 0.715 nan 8.380 nan 0.000 0.506 152 Y N -0.267 120.038 120.300 0.009 0.000 3.617 152 Y HA -0.307 4.244 4.550 0.002 0.000 0.215 152 Y C 1.425 177.334 175.900 0.015 0.000 1.178 152 Y CA 0.886 58.998 58.100 0.020 0.000 1.517 152 Y CB -1.902 36.592 38.460 0.057 0.000 1.457 152 Y HN 0.577 nan 8.280 nan 0.000 0.615 153 G N -1.532 107.309 108.800 0.068 0.000 2.153 153 G HA2 -0.080 3.881 3.960 0.002 0.000 0.252 153 G HA3 -0.080 3.881 3.960 0.002 0.000 0.252 153 G C 0.437 175.355 174.900 0.031 0.000 0.994 153 G CA 0.072 45.198 45.100 0.044 0.000 0.698 153 G HN 1.467 nan 8.290 nan 0.000 0.521 154 A N -0.265 122.569 122.820 0.022 0.000 2.386 154 A HA 0.788 5.109 4.320 0.002 0.000 0.246 154 A C 1.798 179.358 177.584 -0.040 0.000 1.089 154 A CA 0.886 52.915 52.037 -0.014 0.000 0.790 154 A CB 0.287 19.268 19.000 -0.032 0.000 1.042 154 A HN 1.762 nan 8.150 nan 0.000 0.497 155 A N 0.582 123.371 122.820 -0.052 0.000 2.216 155 A HA -0.059 4.262 4.320 0.002 0.000 0.214 155 A C 1.254 178.797 177.584 -0.067 0.000 1.160 155 A CA 1.315 53.322 52.037 -0.049 0.000 0.725 155 A CB -0.614 18.360 19.000 -0.044 0.000 0.784 155 A HN 0.910 nan 8.150 nan 0.000 0.472 156 N N 0.075 118.721 118.700 -0.091 0.000 2.273 156 N HA 0.046 4.787 4.740 0.002 0.000 0.231 156 N C -0.497 174.904 175.510 -0.182 0.000 1.134 156 N CA -0.176 52.798 53.050 -0.127 0.000 0.856 156 N CB -0.045 38.363 38.487 -0.132 0.000 1.068 156 N HN 0.489 nan 8.380 nan 0.000 0.510 157 E N 0.885 120.996 120.200 -0.148 0.000 2.390 157 E HA 0.107 4.458 4.350 0.002 0.000 0.261 157 E C -0.454 176.014 176.600 -0.221 0.000 1.076 157 E CA -0.413 55.882 56.400 -0.175 0.000 0.905 157 E CB 0.223 29.869 29.700 -0.089 0.000 0.984 157 E HN 0.238 nan 8.360 nan 0.000 0.427 158 N N 2.543 121.044 118.700 -0.332 0.000 2.607 158 N HA -0.260 4.481 4.740 0.002 0.000 0.285 158 N C -1.388 173.915 175.510 -0.345 0.000 1.151 158 N CA 1.345 54.178 53.050 -0.362 0.000 0.749 158 N CB -0.908 37.572 38.487 -0.010 0.000 0.923 158 N HN 0.563 nan 8.380 nan 0.000 0.552 159 E N -1.426 118.310 120.200 -0.772 0.000 2.393 159 E HA 0.222 4.573 4.350 0.002 0.000 0.278 159 E C -1.611 174.677 176.600 -0.520 0.000 1.171 159 E CA -1.055 55.162 56.400 -0.304 0.000 0.904 159 E CB 0.288 29.903 29.700 -0.142 0.000 1.309 159 E HN 0.154 nan 8.360 nan 0.000 0.423 160 W N 1.352 122.599 121.300 -0.089 0.000 2.335 160 W HA 0.476 5.137 4.660 0.002 0.000 0.306 160 W C -0.482 175.896 176.519 -0.234 0.000 1.216 160 W CA 0.661 57.930 57.345 -0.126 0.000 1.237 160 W CB 1.182 30.608 29.460 -0.057 0.000 1.243 160 W HN 0.469 nan 8.180 nan 0.000 0.493 161 D N 2.382 122.689 120.400 -0.154 0.000 2.855 161 D HA 0.491 5.132 4.640 0.002 0.000 0.241 161 D C 0.288 176.416 176.300 -0.288 0.000 1.277 161 D CA 0.421 54.298 54.000 -0.205 0.000 0.918 161 D CB 1.043 41.714 40.800 -0.214 0.000 1.462 161 D HN 0.629 nan 8.370 nan 0.000 0.559 162 G N 1.493 110.062 108.800 -0.385 0.000 2.915 162 G HA2 -0.126 3.835 3.960 0.002 0.000 0.337 162 G HA3 -0.126 3.835 3.960 0.002 0.000 0.337 162 G C -1.141 173.296 174.900 -0.771 0.000 1.477 162 G CA -0.144 44.659 45.100 -0.496 0.000 0.916 162 G HN 0.437 nan 8.290 nan 0.000 0.550 163 Y N -0.978 119.058 120.300 -0.440 0.000 2.634 163 Y HA 0.850 5.401 4.550 0.002 0.000 0.340 163 Y C 0.614 176.293 175.900 -0.368 0.000 1.058 163 Y CA -0.741 57.080 58.100 -0.466 0.000 1.081 163 Y CB 2.147 40.042 38.460 -0.942 0.000 1.295 163 Y HN 0.866 nan 8.280 nan 0.000 0.487 164 R N 1.401 122.046 120.500 0.241 0.000 2.564 164 R HA 0.543 4.884 4.340 0.002 0.000 0.284 164 R C -2.430 174.338 176.300 0.780 0.000 1.031 164 R CA -0.550 55.801 56.100 0.419 0.000 0.904 164 R CB 1.262 31.469 30.300 -0.155 0.000 1.199 164 R HN 0.633 nan 8.270 nan 0.000 0.443 165 F N 4.470 124.872 119.950 0.753 0.000 2.411 165 F HA 0.460 4.988 4.527 0.002 0.000 0.352 165 F C -0.993 175.119 175.800 0.519 0.000 1.123 165 F CA -0.758 57.591 58.000 0.582 0.000 1.044 165 F CB 1.207 40.466 39.000 0.432 0.000 1.135 165 F HN 0.471 nan 8.300 nan 0.000 0.461 166 K N 8.414 128.707 120.400 -0.178 0.000 2.323 166 K HA 0.542 4.863 4.320 0.002 0.000 0.259 166 K C -1.772 174.534 176.600 -0.489 0.000 0.947 166 K CA -0.699 55.475 56.287 -0.189 0.000 0.819 166 K CB 1.469 34.028 32.500 0.098 0.000 1.109 166 K HN 0.881 nan 8.250 nan 0.000 0.429 167 I N 5.094 125.457 120.570 -0.345 0.000 2.447 167 I HA 0.351 4.522 4.170 0.002 0.000 0.287 167 I C -1.477 174.581 176.117 -0.098 0.000 1.023 167 I CA -0.582 60.593 61.300 -0.208 0.000 1.083 167 I CB 1.079 39.036 38.000 -0.071 0.000 1.245 167 I HN 0.672 nan 8.210 nan 0.000 0.434 168 K N 6.282 126.621 120.400 -0.103 0.000 2.426 168 K HA 0.638 4.959 4.320 0.002 0.000 0.251 168 K C -1.965 174.564 176.600 -0.117 0.000 0.941 168 K CA -0.748 55.410 56.287 -0.215 0.000 0.808 168 K CB 2.142 34.534 32.500 -0.181 0.000 1.265 168 K HN 0.488 nan 8.250 nan 0.000 0.432 169 Y N -0.598 119.724 120.300 0.038 0.000 2.513 169 Y HA 0.647 5.198 4.550 0.002 0.000 0.340 169 Y C -1.663 174.289 175.900 0.087 0.000 1.055 169 Y CA -1.753 56.381 58.100 0.057 0.000 1.020 169 Y CB 1.158 39.661 38.460 0.071 0.000 1.301 169 Y HN 0.613 nan 8.280 nan 0.000 0.453 170 F N 3.006 123.027 119.950 0.118 0.000 2.469 170 F HA 0.827 5.355 4.527 0.002 0.000 0.332 170 F C -1.588 174.268 175.800 0.092 0.000 1.103 170 F CA -1.714 56.301 58.000 0.024 0.000 0.979 170 F CB 1.739 40.683 39.000 -0.093 0.000 1.137 170 F HN 0.409 nan 8.300 nan 0.000 0.463 171 V N 7.115 126.628 119.914 -0.669 0.000 2.498 171 V HA 0.309 4.430 4.120 0.002 0.000 0.283 171 V C -2.467 173.224 176.094 -0.671 0.000 1.015 171 V CA -1.683 60.298 62.300 -0.532 0.000 0.867 171 V CB 1.488 33.263 31.823 -0.081 0.000 1.025 171 V HN 0.633 nan 8.190 nan 0.000 0.441 172 P HA 0.317 nan 4.420 nan 0.000 0.267 172 P C 0.423 177.584 177.300 -0.233 0.000 1.209 172 P CA 0.405 63.246 63.100 -0.431 0.000 0.763 172 P CB 1.107 32.643 31.700 -0.273 0.000 0.816 173 I N 1.173 121.647 120.570 -0.161 0.000 3.700 173 I HA 0.113 4.284 4.170 0.002 0.000 0.232 173 I C 1.204 177.255 176.117 -0.111 0.000 1.033 173 I CA 0.924 62.149 61.300 -0.125 0.000 1.525 173 I CB -0.131 37.806 38.000 -0.104 0.000 1.411 173 I HN 0.407 nan 8.210 nan 0.000 0.458 174 T N -3.278 111.211 114.554 -0.108 0.000 2.630 174 T HA 0.335 4.686 4.350 0.002 0.000 0.300 174 T C -1.691 172.947 174.700 -0.103 0.000 1.261 174 T CA -0.848 61.193 62.100 -0.100 0.000 1.060 174 T CB 1.590 70.395 68.868 -0.106 0.000 1.670 174 T HN -0.134 nan 8.240 nan 0.000 0.473 175 D N 1.493 121.835 120.400 -0.096 0.000 2.308 175 D HA 0.590 5.231 4.640 0.002 0.000 0.242 175 D C -0.970 175.258 176.300 -0.119 0.000 1.059 175 D CA -0.397 53.547 54.000 -0.093 0.000 0.830 175 D CB 1.699 42.468 40.800 -0.052 0.000 1.161 175 D HN 0.595 nan 8.370 nan 0.000 0.494 176 L N 3.229 124.356 121.223 -0.159 0.000 2.436 176 L HA 0.286 4.627 4.340 0.002 0.000 0.268 176 L C -0.884 175.942 176.870 -0.072 0.000 0.974 176 L CA -0.406 54.279 54.840 -0.258 0.000 0.826 176 L CB 1.338 43.106 42.059 -0.486 0.000 1.291 176 L HN 0.592 nan 8.230 nan 0.000 0.406 177 W N 5.396 126.713 121.300 0.029 0.000 5.538 177 W HA -0.182 4.479 4.660 0.002 0.000 0.377 177 W C 1.257 177.896 176.519 0.200 0.000 1.406 177 W CA 1.331 58.732 57.345 0.093 0.000 0.940 177 W CB -2.205 27.323 29.460 0.113 0.000 2.536 177 W HN 1.101 nan 8.180 nan 0.000 1.504 178 G N -1.856 107.129 108.800 0.309 0.000 2.205 178 G HA2 -0.049 3.912 3.960 0.002 0.000 0.261 178 G HA3 -0.049 3.912 3.960 0.002 0.000 0.261 178 G C 0.664 175.685 174.900 0.203 0.000 0.980 178 G CA 0.532 45.817 45.100 0.309 0.000 0.632 178 G HN 1.210 nan 8.290 nan 0.000 0.533 179 G N -1.252 107.460 108.800 -0.145 0.000 2.932 179 G HA2 0.632 4.593 3.960 0.002 0.000 0.283 179 G HA3 0.632 4.593 3.960 0.002 0.000 0.283 179 G C -0.567 174.150 174.900 -0.304 0.000 1.336 179 G CA -0.513 44.200 45.100 -0.645 0.000 1.056 179 G HN 0.347 nan 8.290 nan 0.000 0.522 180 Q N -0.017 119.617 119.800 -0.276 0.000 2.394 180 Q HA 0.342 4.683 4.340 0.002 0.000 0.259 180 Q C -1.008 174.919 176.000 -0.122 0.000 1.021 180 Q CA -0.619 55.095 55.803 -0.149 0.000 0.805 180 Q CB 2.115 30.797 28.738 -0.092 0.000 1.226 180 Q HN 0.353 nan 8.270 nan 0.000 0.476 181 L N 2.815 123.963 121.223 -0.124 0.000 2.331 181 L HA 0.393 4.734 4.340 0.002 0.000 0.278 181 L C -0.371 176.464 176.870 -0.059 0.000 1.106 181 L CA 0.654 55.436 54.840 -0.096 0.000 0.824 181 L CB 0.962 42.933 42.059 -0.147 0.000 1.142 181 L HN 0.663 nan 8.230 nan 0.000 0.443 182 S N 3.782 119.476 115.700 -0.010 0.000 2.651 182 S HA 0.599 5.071 4.470 0.002 0.000 0.279 182 S C -1.256 173.386 174.600 0.071 0.000 1.148 182 S CA -0.746 57.452 58.200 -0.004 0.000 0.837 182 S CB 1.194 64.436 63.200 0.069 0.000 1.138 182 S HN 0.615 nan 8.310 nan 0.000 0.478 183 Y N 0.657 120.902 120.300 -0.091 0.000 2.409 183 Y HA 0.795 5.346 4.550 0.002 0.000 0.343 183 Y C -1.374 174.559 175.900 0.056 0.000 0.973 183 Y CA -1.014 57.078 58.100 -0.013 0.000 1.064 183 Y CB 1.174 39.620 38.460 -0.023 0.000 1.207 183 Y HN 0.814 nan 8.280 nan 0.000 0.452 184 I N 4.863 124.985 120.570 -0.747 0.000 2.608 184 I HA 0.746 4.917 4.170 0.002 0.000 0.295 184 I C -0.309 175.248 176.117 -0.934 0.000 1.049 184 I CA -1.090 59.887 61.300 -0.538 0.000 1.063 184 I CB 2.530 40.391 38.000 -0.231 0.000 1.248 184 I HN 0.848 nan 8.210 nan 0.000 0.424 185 G N 5.164 113.522 108.800 -0.737 0.000 2.753 185 G HA2 0.723 4.684 3.960 0.002 0.000 0.295 185 G HA3 0.723 4.684 3.960 0.002 0.000 0.295 185 G C -1.491 172.793 174.900 -1.027 0.000 1.437 185 G CA -0.404 44.138 45.100 -0.930 0.000 1.094 185 G HN 0.515 nan 8.290 nan 0.000 0.540 186 F N -0.593 118.923 119.950 -0.725 0.000 2.631 186 F HA 0.896 5.424 4.527 0.002 0.000 0.308 186 F C -0.631 174.938 175.800 -0.386 0.000 1.097 186 F CA -1.334 56.342 58.000 -0.541 0.000 0.952 186 F CB 1.875 40.622 39.000 -0.422 0.000 1.307 186 F HN 0.420 nan 8.300 nan 0.000 0.450 187 T N 1.270 115.801 114.554 -0.038 0.000 2.952 187 T HA 0.383 4.734 4.350 0.002 0.000 0.305 187 T C -1.372 173.279 174.700 -0.081 0.000 1.064 187 T CA -0.919 61.091 62.100 -0.150 0.000 1.008 187 T CB 1.527 70.280 68.868 -0.192 0.000 1.078 187 T HN 0.723 nan 8.240 nan 0.000 0.459 188 N N 1.662 120.273 118.700 -0.148 0.000 2.511 188 N HA 0.451 5.192 4.740 0.002 0.000 0.249 188 N C -1.347 174.144 175.510 -0.033 0.000 0.971 188 N CA -0.491 52.553 53.050 -0.010 0.000 0.938 188 N CB 0.746 39.257 38.487 0.039 0.000 1.131 188 N HN 0.383 nan 8.380 nan 0.000 0.505 189 F N 1.486 121.592 119.950 0.261 0.000 2.391 189 F HA 0.306 4.834 4.527 0.002 0.000 0.359 189 F C 0.282 176.412 175.800 0.550 0.000 1.122 189 F CA -0.652 57.574 58.000 0.377 0.000 1.120 189 F CB 0.768 40.013 39.000 0.408 0.000 1.142 189 F HN 0.243 nan 8.300 nan 0.000 0.483 190 D N 3.330 124.099 120.400 0.615 0.000 2.256 190 D HA 0.474 5.115 4.640 0.002 0.000 0.246 190 D C -0.746 175.960 176.300 0.676 0.000 1.042 190 D CA -0.101 54.240 54.000 0.568 0.000 0.841 190 D CB 1.921 42.934 40.800 0.355 0.000 1.223 190 D HN 0.623 nan 8.370 nan 0.000 0.470 191 W N -0.579 120.921 121.300 0.333 0.000 2.937 191 W HA 0.476 5.137 4.660 0.002 0.000 0.360 191 W C 0.522 177.237 176.519 0.327 0.000 1.215 191 W CA -0.631 56.888 57.345 0.291 0.000 1.183 191 W CB 0.413 30.036 29.460 0.271 0.000 1.458 191 W HN 0.590 nan 8.180 nan 0.000 0.574 192 G N 0.458 109.409 108.800 0.252 0.000 2.179 192 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 192 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 192 G C 0.444 175.367 174.900 0.039 0.000 0.977 192 G CA 0.506 45.696 45.100 0.150 0.000 0.641 192 G HN 1.205 nan 8.290 nan 0.000 0.533 193 S N 0.417 116.129 115.700 0.019 0.000 2.596 193 S HA 0.397 4.868 4.470 0.002 0.000 0.260 193 S C 1.417 176.023 174.600 0.009 0.000 1.336 193 S CA 0.835 59.022 58.200 -0.023 0.000 0.993 193 S CB 0.708 63.905 63.200 -0.006 0.000 0.923 193 S HN 0.619 nan 8.310 nan 0.000 0.567 194 D N 1.507 121.895 120.400 -0.019 0.000 2.398 194 D HA 0.114 4.755 4.640 0.002 0.000 0.210 194 D C 0.956 177.247 176.300 -0.015 0.000 1.094 194 D CA -0.123 53.874 54.000 -0.004 0.000 0.839 194 D CB -0.339 40.455 40.800 -0.011 0.000 0.963 194 D HN 0.399 nan 8.370 nan 0.000 0.506 195 L N 0.102 121.305 121.223 -0.034 0.000 2.394 195 L HA 0.203 4.544 4.340 0.002 0.000 0.229 195 L C 2.145 178.993 176.870 -0.036 0.000 1.225 195 L CA 1.165 55.972 54.840 -0.055 0.000 0.829 195 L CB -0.148 41.857 42.059 -0.089 0.000 1.195 195 L HN 0.346 nan 8.230 nan 0.000 0.548 196 G N -0.551 108.215 108.800 -0.057 0.000 4.236 196 G HA2 -0.382 3.579 3.960 0.002 0.000 0.222 196 G HA3 -0.382 3.579 3.960 0.002 0.000 0.222 196 G C 0.856 175.750 174.900 -0.009 0.000 1.354 196 G CA 0.547 45.629 45.100 -0.031 0.000 0.966 196 G HN 0.665 nan 8.290 nan 0.000 0.624 197 D N 1.366 121.768 120.400 0.003 0.000 2.084 197 D HA 0.026 4.667 4.640 0.002 0.000 0.194 197 D C 1.615 177.915 176.300 0.001 0.000 0.990 197 D CA 1.532 55.539 54.000 0.011 0.000 0.826 197 D CB -0.421 40.391 40.800 0.019 0.000 0.971 197 D HN 0.474 nan 8.370 nan 0.000 0.453 198 D N 0.008 120.402 120.400 -0.010 0.000 2.325 198 D HA 0.112 4.753 4.640 0.002 0.000 0.234 198 D C -0.045 176.242 176.300 -0.022 0.000 1.122 198 D CA 0.189 54.181 54.000 -0.014 0.000 0.850 198 D CB 0.236 41.025 40.800 -0.020 0.000 0.921 198 D HN -0.069 nan 8.370 nan 0.000 0.513 199 S N -0.949 114.735 115.700 -0.027 0.000 2.726 199 S HA 0.721 5.192 4.470 0.002 0.000 0.308 199 S C 0.743 175.337 174.600 -0.010 0.000 1.115 199 S CA -0.846 57.335 58.200 -0.031 0.000 0.965 199 S CB 2.074 65.233 63.200 -0.068 0.000 1.145 199 S HN 0.184 nan 8.310 nan 0.000 0.532 200 G N 0.833 109.635 108.800 0.002 0.000 2.494 200 G HA2 0.350 4.311 3.960 0.002 0.000 0.270 200 G HA3 0.350 4.311 3.960 0.002 0.000 0.270 200 G C -0.444 174.466 174.900 0.017 0.000 1.423 200 G CA -0.456 44.653 45.100 0.014 0.000 1.055 200 G HN 0.596 nan 8.290 nan 0.000 0.536 201 N N -0.854 117.858 118.700 0.020 0.000 2.518 201 N HA 0.600 5.341 4.740 0.002 0.000 0.284 201 N C 0.032 175.555 175.510 0.022 0.000 1.230 201 N CA -0.258 52.803 53.050 0.018 0.000 0.941 201 N CB 1.767 40.261 38.487 0.013 0.000 1.219 201 N HN 0.645 nan 8.380 nan 0.000 0.560 202 A N -0.065 122.761 122.820 0.010 0.000 2.269 202 A HA 0.491 4.812 4.320 0.002 0.000 0.327 202 A C 1.449 179.020 177.584 -0.022 0.000 1.112 202 A CA -0.600 51.432 52.037 -0.008 0.000 0.865 202 A CB 0.095 19.078 19.000 -0.030 0.000 1.227 202 A HN 0.675 nan 8.150 nan 0.000 0.498 203 I N 0.047 120.590 120.570 -0.045 0.000 2.248 203 I HA -0.264 3.907 4.170 0.002 0.000 0.248 203 I C 2.035 178.129 176.117 -0.038 0.000 1.107 203 I CA 1.593 62.869 61.300 -0.041 0.000 1.373 203 I CB -0.405 37.556 38.000 -0.065 0.000 1.055 203 I HN 0.747 nan 8.210 nan 0.000 0.418 204 N N 0.674 119.343 118.700 -0.052 0.000 2.258 204 N HA -0.168 4.573 4.740 0.002 0.000 0.187 204 N C 1.494 176.991 175.510 -0.021 0.000 1.012 204 N CA 1.833 54.858 53.050 -0.042 0.000 0.870 204 N CB -0.071 38.384 38.487 -0.053 0.000 0.977 204 N HN 0.564 nan 8.380 nan 0.000 0.434 205 G N -0.426 108.366 108.800 -0.013 0.000 2.349 205 G HA2 -0.266 3.695 3.960 0.002 0.000 0.213 205 G HA3 -0.266 3.695 3.960 0.002 0.000 0.213 205 G C 0.453 175.354 174.900 0.002 0.000 1.044 205 G CA 0.183 45.281 45.100 -0.003 0.000 0.633 205 G HN 0.506 nan 8.290 nan 0.000 0.506 206 I N -0.151 120.420 120.570 0.001 0.000 3.269 206 I HA 0.609 4.780 4.170 0.002 0.000 0.287 206 I C 0.544 176.668 176.117 0.012 0.000 1.152 206 I CA -0.712 60.593 61.300 0.009 0.000 1.263 206 I CB 0.468 38.473 38.000 0.009 0.000 1.439 206 I HN 0.015 nan 8.210 nan 0.000 0.637 207 K N 1.204 121.615 120.400 0.017 0.000 2.202 207 K HA 0.130 4.451 4.320 0.002 0.000 0.264 207 K C 1.211 177.826 176.600 0.024 0.000 1.010 207 K CA 0.431 56.729 56.287 0.017 0.000 0.940 207 K CB 1.186 33.695 32.500 0.015 0.000 0.983 207 K HN 0.841 nan 8.250 nan 0.000 0.475 208 T N -0.280 114.290 114.554 0.027 0.000 2.851 208 T HA 0.015 4.366 4.350 0.002 0.000 0.262 208 T C 0.920 175.628 174.700 0.013 0.000 1.043 208 T CA 0.540 62.679 62.100 0.065 0.000 1.140 208 T CB 0.249 69.173 68.868 0.094 0.000 0.872 208 T HN 0.299 nan 8.240 nan 0.000 0.446 209 R N 0.668 121.117 120.500 -0.085 0.000 2.810 209 R HA 0.732 5.073 4.340 0.002 0.000 0.245 209 R C -0.633 175.623 176.300 -0.073 0.000 1.168 209 R CA -0.500 55.493 56.100 -0.177 0.000 1.096 209 R CB 0.836 30.965 30.300 -0.286 0.000 1.259 209 R HN 0.198 nan 8.270 nan 0.000 0.518 210 T N 0.182 114.693 114.554 -0.072 0.000 2.893 210 T HA 0.272 4.623 4.350 0.002 0.000 0.293 210 T C 0.828 175.551 174.700 0.038 0.000 1.027 210 T CA -0.608 61.498 62.100 0.012 0.000 0.988 210 T CB 1.625 70.522 68.868 0.048 0.000 1.043 210 T HN 0.446 nan 8.240 nan 0.000 0.461 211 N N 1.272 120.021 118.700 0.081 0.000 2.396 211 N HA -0.010 4.731 4.740 0.002 0.000 0.180 211 N C 0.354 175.968 175.510 0.173 0.000 1.028 211 N CA 0.509 53.624 53.050 0.108 0.000 0.893 211 N CB 0.174 38.737 38.487 0.127 0.000 0.967 211 N HN 0.615 nan 8.380 nan 0.000 0.440 212 N N -1.704 117.124 118.700 0.213 0.000 2.761 212 N HA 0.570 5.311 4.740 0.002 0.000 0.283 212 N C -1.376 174.302 175.510 0.280 0.000 1.377 212 N CA -0.814 52.418 53.050 0.303 0.000 0.791 212 N CB 1.964 40.672 38.487 0.369 0.000 1.540 212 N HN -0.207 nan 8.380 nan 0.000 0.539 213 S N -1.230 114.668 115.700 0.331 0.000 2.608 213 S HA 0.517 4.988 4.470 0.002 0.000 0.285 213 S C -2.182 172.581 174.600 0.272 0.000 1.108 213 S CA -0.818 57.559 58.200 0.295 0.000 0.858 213 S CB 0.222 63.575 63.200 0.255 0.000 1.077 213 S HN 0.554 nan 8.310 nan 0.000 0.450 214 I N 2.514 123.210 120.570 0.210 0.000 2.545 214 I HA 0.773 4.944 4.170 0.002 0.000 0.292 214 I C -0.269 175.806 176.117 -0.070 0.000 1.040 214 I CA -0.908 60.405 61.300 0.021 0.000 1.068 214 I CB 2.095 40.076 38.000 -0.032 0.000 1.251 214 I HN 0.749 nan 8.210 nan 0.000 0.424 215 A N 3.869 126.566 122.820 -0.205 0.000 2.457 215 A HA 0.653 4.974 4.320 0.002 0.000 0.283 215 A C -0.779 176.557 177.584 -0.414 0.000 1.166 215 A CA -0.394 51.411 52.037 -0.386 0.000 0.740 215 A CB 1.474 20.354 19.000 -0.199 0.000 1.181 215 A HN 0.560 nan 8.150 nan 0.000 0.446 216 S N 1.178 116.587 115.700 -0.484 0.000 2.509 216 S HA 0.798 5.269 4.470 0.002 0.000 0.297 216 S C -0.071 174.176 174.600 -0.588 0.000 1.118 216 S CA -0.249 57.674 58.200 -0.462 0.000 1.074 216 S CB 0.897 63.933 63.200 -0.273 0.000 1.038 216 S HN 0.752 nan 8.310 nan 0.000 0.498 217 S N 3.336 118.523 115.700 -0.855 0.000 2.526 217 S HA 0.554 5.025 4.470 0.002 0.000 0.293 217 S C -1.498 172.493 174.600 -1.016 0.000 1.092 217 S CA -0.790 56.854 58.200 -0.927 0.000 0.980 217 S CB 0.995 63.309 63.200 -1.478 0.000 1.048 217 S HN 0.742 nan 8.310 nan 0.000 0.483 218 H N 1.807 120.736 119.070 -0.235 0.000 2.823 218 H HA 0.483 5.040 4.556 0.002 0.000 0.332 218 H C -1.013 174.251 175.328 -0.106 0.000 0.980 218 H CA -0.314 55.683 56.048 -0.086 0.000 1.286 218 H CB 1.038 30.925 29.762 0.208 0.000 1.541 218 H HN 0.442 nan 8.280 nan 0.000 0.521 219 I N 3.817 124.257 120.570 -0.216 0.000 2.465 219 I HA 0.149 4.320 4.170 0.002 0.000 0.291 219 I C -0.647 175.441 176.117 -0.049 0.000 1.014 219 I CA -0.913 60.316 61.300 -0.118 0.000 1.093 219 I CB 2.373 40.270 38.000 -0.172 0.000 1.267 219 I HN 0.159 nan 8.210 nan 0.000 0.431 220 L N 6.228 127.492 121.223 0.069 0.000 2.294 220 L HA 0.742 5.083 4.340 0.002 0.000 0.283 220 L C -0.246 176.673 176.870 0.083 0.000 1.015 220 L CA -0.207 54.695 54.840 0.105 0.000 0.831 220 L CB 1.084 43.211 42.059 0.114 0.000 1.217 220 L HN 0.718 nan 8.230 nan 0.000 0.420 221 A N 5.443 128.303 122.820 0.067 0.000 2.342 221 A HA 0.702 5.023 4.320 0.002 0.000 0.323 221 A C -1.343 176.289 177.584 0.080 0.000 1.125 221 A CA -0.540 51.547 52.037 0.083 0.000 0.785 221 A CB 1.148 20.168 19.000 0.032 0.000 1.221 221 A HN 0.675 nan 8.150 nan 0.000 0.463 222 L N 3.192 124.508 121.223 0.155 0.000 2.294 222 L HA 0.383 4.724 4.340 0.002 0.000 0.283 222 L C -0.943 176.015 176.870 0.145 0.000 1.015 222 L CA -0.533 54.375 54.840 0.114 0.000 0.831 222 L CB 0.939 43.129 42.059 0.218 0.000 1.217 222 L HN 0.723 nan 8.230 nan 0.000 0.420 223 N N 4.389 123.069 118.700 -0.034 0.000 2.417 223 N HA 0.334 5.075 4.740 0.002 0.000 0.274 223 N C -1.179 174.248 175.510 -0.139 0.000 0.987 223 N CA -0.258 52.790 53.050 -0.004 0.000 0.912 223 N CB 1.836 40.290 38.487 -0.054 0.000 1.177 223 N HN 0.396 nan 8.380 nan 0.000 0.490 224 Y N 0.008 120.416 120.300 0.180 0.000 2.654 224 Y HA 0.089 4.640 4.550 0.002 0.000 0.328 224 Y C 1.740 177.658 175.900 0.031 0.000 1.174 224 Y CA -0.688 57.502 58.100 0.150 0.000 1.293 224 Y CB 0.630 39.248 38.460 0.264 0.000 1.464 224 Y HN 0.406 nan 8.280 nan 0.000 0.559 225 D N -0.872 119.637 120.400 0.181 0.000 2.172 225 D HA -0.223 4.418 4.640 0.002 0.000 0.196 225 D C 1.164 177.165 176.300 -0.498 0.000 0.999 225 D CA 2.232 56.151 54.000 -0.135 0.000 0.856 225 D CB 0.181 40.937 40.800 -0.073 0.000 0.934 225 D HN 0.581 nan 8.370 nan 0.000 0.453 226 H N -3.407 115.629 119.070 -0.056 0.000 2.627 226 H HA 0.115 4.672 4.556 0.002 0.000 0.211 226 H C -0.009 175.026 175.328 -0.489 0.000 0.873 226 H CA -0.182 55.567 56.048 -0.500 0.000 0.969 226 H CB -0.269 28.953 29.762 -0.900 0.000 1.328 226 H HN 0.024 nan 8.280 nan 0.000 0.423 227 W N 3.826 125.178 121.300 0.087 0.000 2.313 227 W HA 0.346 5.007 4.660 0.002 0.000 0.328 227 W C 0.654 177.241 176.519 0.113 0.000 1.197 227 W CA 0.090 57.443 57.345 0.013 0.000 1.235 227 W CB 0.631 30.121 29.460 0.050 0.000 1.158 227 W HN 0.148 nan 8.180 nan 0.000 0.578 228 H N 0.204 119.326 119.070 0.087 0.000 3.012 228 H HA 0.438 4.995 4.556 0.002 0.000 0.367 228 H C -1.903 173.294 175.328 -0.218 0.000 1.211 228 H CA -1.280 54.819 56.048 0.085 0.000 1.139 228 H CB 1.182 30.971 29.762 0.045 0.000 1.838 228 H HN 0.435 nan 8.280 nan 0.000 0.550 229 Y N 0.281 120.788 120.300 0.346 0.000 2.425 229 Y HA 0.525 5.076 4.550 0.002 0.000 0.344 229 Y C -0.317 175.716 175.900 0.221 0.000 0.969 229 Y CA -0.776 57.476 58.100 0.254 0.000 1.052 229 Y CB 2.639 41.244 38.460 0.242 0.000 1.215 229 Y HN 0.625 nan 8.280 nan 0.000 0.451 230 S N 1.703 117.582 115.700 0.299 0.000 2.571 230 S HA 0.656 5.127 4.470 0.002 0.000 0.284 230 S C -1.144 173.565 174.600 0.181 0.000 1.128 230 S CA -0.814 57.509 58.200 0.205 0.000 0.970 230 S CB 1.741 65.031 63.200 0.149 0.000 1.039 230 S HN 0.333 nan 8.310 nan 0.000 0.485 231 V N 3.131 123.138 119.914 0.155 0.000 2.435 231 V HA 0.594 4.716 4.120 0.002 0.000 0.290 231 V C -0.515 175.666 176.094 0.145 0.000 1.030 231 V CA -0.554 61.836 62.300 0.150 0.000 0.881 231 V CB 1.650 33.549 31.823 0.126 0.000 0.983 231 V HN 0.709 nan 8.190 nan 0.000 0.445 232 V N 3.727 123.757 119.914 0.194 0.000 2.531 232 V HA 0.782 4.903 4.120 0.002 0.000 0.301 232 V C 0.136 176.401 176.094 0.284 0.000 1.034 232 V CA -0.597 61.827 62.300 0.207 0.000 0.865 232 V CB 1.841 33.788 31.823 0.207 0.000 0.995 232 V HN 0.974 nan 8.190 nan 0.000 0.424 233 A N 5.293 128.277 122.820 0.273 0.000 2.271 233 A HA 0.868 5.189 4.320 0.002 0.000 0.317 233 A C -0.265 177.600 177.584 0.469 0.000 1.245 233 A CA -0.626 51.654 52.037 0.405 0.000 0.857 233 A CB 0.778 19.977 19.000 0.331 0.000 1.175 233 A HN 0.849 nan 8.150 nan 0.000 0.512 234 R N 2.051 122.803 120.500 0.419 0.000 2.621 234 R HA 0.565 4.906 4.340 0.002 0.000 0.292 234 R C -2.082 173.988 176.300 -0.383 0.000 0.969 234 R CA -0.495 55.541 56.100 -0.105 0.000 0.887 234 R CB 1.369 31.457 30.300 -0.354 0.000 1.180 234 R HN 0.747 nan 8.270 nan 0.000 0.450 235 Y N 4.103 123.821 120.300 -0.970 0.000 2.393 235 Y HA 0.523 5.074 4.550 0.002 0.000 0.341 235 Y C -1.413 174.053 175.900 -0.722 0.000 0.988 235 Y CA -0.627 56.813 58.100 -1.099 0.000 1.078 235 Y CB 1.388 38.901 38.460 -1.579 0.000 1.203 235 Y HN 0.512 nan 8.280 nan 0.000 0.453 236 W N 5.518 126.187 121.300 -1.053 0.000 2.761 236 W HA 0.280 4.941 4.660 0.002 0.000 0.340 236 W C -0.885 175.166 176.519 -0.781 0.000 1.072 236 W CA -0.764 56.158 57.345 -0.705 0.000 1.215 236 W CB 1.836 30.979 29.460 -0.528 0.000 1.420 236 W HN 0.523 nan 8.180 nan 0.000 0.519 237 H N 3.736 122.687 119.070 -0.197 0.000 2.860 237 H HA 0.105 4.662 4.556 0.002 0.000 0.312 237 H C -0.385 174.960 175.328 0.028 0.000 0.995 237 H CA -0.015 55.976 56.048 -0.095 0.000 1.311 237 H CB 0.640 30.423 29.762 0.035 0.000 1.478 237 H HN 0.545 nan 8.280 nan 0.000 0.508 238 D N 3.071 123.300 120.400 -0.286 0.000 2.716 238 D HA -0.128 4.513 4.640 0.002 0.000 0.239 238 D C 0.722 177.053 176.300 0.053 0.000 1.125 238 D CA 1.073 55.006 54.000 -0.110 0.000 0.681 238 D CB -1.300 39.454 40.800 -0.076 0.000 1.070 238 D HN 0.871 nan 8.370 nan 0.000 0.432 239 G N -0.375 108.438 108.800 0.020 0.000 2.349 239 G HA2 0.298 4.259 3.960 0.002 0.000 0.232 239 G HA3 0.298 4.259 3.960 0.002 0.000 0.232 239 G C 1.419 176.436 174.900 0.195 0.000 1.240 239 G CA 0.880 46.005 45.100 0.043 0.000 0.870 239 G HN 1.038 nan 8.290 nan 0.000 0.528 240 G N 0.757 109.770 108.800 0.355 0.000 2.233 240 G HA2 -0.326 3.635 3.960 0.002 0.000 0.270 240 G HA3 -0.326 3.635 3.960 0.002 0.000 0.270 240 G C 0.691 175.720 174.900 0.216 0.000 1.011 240 G CA 1.035 46.395 45.100 0.433 0.000 0.762 240 G HN 1.567 nan 8.290 nan 0.000 0.511 241 Q N -3.410 116.487 119.800 0.162 0.000 2.494 241 Q HA -0.195 4.146 4.340 0.002 0.000 0.272 241 Q C -0.148 175.771 176.000 -0.134 0.000 1.145 241 Q CA 1.059 56.876 55.803 0.023 0.000 0.943 241 Q CB -1.289 27.438 28.738 -0.018 0.000 1.338 241 Q HN 0.768 nan 8.270 nan 0.000 0.492 242 W N 1.045 122.360 121.300 0.025 0.000 2.349 242 W HA 0.354 5.014 4.660 0.002 0.000 0.309 242 W C 0.612 177.108 176.519 -0.038 0.000 1.083 242 W CA -0.747 56.596 57.345 -0.004 0.000 1.224 242 W CB 0.697 30.142 29.460 -0.026 0.000 1.256 242 W HN 0.066 nan 8.180 nan 0.000 0.461 243 N N 2.967 121.758 118.700 0.151 0.000 2.429 243 N HA -0.087 4.654 4.740 0.002 0.000 0.271 243 N C -0.341 175.204 175.510 0.059 0.000 1.272 243 N CA 0.339 53.431 53.050 0.071 0.000 0.921 243 N CB 0.232 38.749 38.487 0.049 0.000 1.128 243 N HN 0.367 nan 8.380 nan 0.000 0.481 244 D N 2.713 123.107 120.400 -0.009 0.000 2.531 244 D HA -0.027 4.614 4.640 0.002 0.000 0.239 244 D C 0.277 176.561 176.300 -0.027 0.000 1.144 244 D CA 1.036 55.011 54.000 -0.040 0.000 0.869 244 D CB 0.293 41.035 40.800 -0.097 0.000 1.160 244 D HN 0.699 nan 8.370 nan 0.000 0.484 245 D N 1.360 121.737 120.400 -0.039 0.000 2.876 245 D HA -0.210 4.431 4.640 0.002 0.000 0.196 245 D C -0.464 175.798 176.300 -0.064 0.000 1.014 245 D CA 1.050 55.022 54.000 -0.048 0.000 1.012 245 D CB -1.335 39.449 40.800 -0.028 0.000 1.080 245 D HN 0.552 nan 8.370 nan 0.000 0.438 246 A N 0.848 123.639 122.820 -0.050 0.000 2.546 246 A HA 0.290 4.611 4.320 0.002 0.000 0.243 246 A C 0.450 177.927 177.584 -0.178 0.000 1.063 246 A CA 0.680 52.680 52.037 -0.061 0.000 0.757 246 A CB 0.327 19.339 19.000 0.020 0.000 0.991 246 A HN 0.342 nan 8.150 nan 0.000 0.503 247 E N 2.278 122.368 120.200 -0.184 0.000 2.130 247 E HA 0.450 4.801 4.350 0.002 0.000 0.284 247 E C -1.081 175.303 176.600 -0.360 0.000 1.018 247 E CA -0.551 55.674 56.400 -0.291 0.000 0.817 247 E CB 0.371 29.963 29.700 -0.181 0.000 1.078 247 E HN 0.478 nan 8.360 nan 0.000 0.396 248 L N 3.412 124.205 121.223 -0.715 0.000 2.235 248 L HA 0.548 4.889 4.340 0.002 0.000 0.260 248 L C -0.285 176.222 176.870 -0.605 0.000 1.025 248 L CA -0.945 53.492 54.840 -0.671 0.000 0.836 248 L CB 1.399 42.896 42.059 -0.937 0.000 1.395 248 L HN 0.550 nan 8.230 nan 0.000 0.443 249 N N 0.206 118.803 118.700 -0.172 0.000 2.699 249 N HA 0.163 4.905 4.740 0.002 0.000 0.271 249 N C -0.963 174.794 175.510 0.412 0.000 1.216 249 N CA -0.192 52.922 53.050 0.106 0.000 0.844 249 N CB 0.603 39.131 38.487 0.068 0.000 1.462 249 N HN 0.227 nan 8.380 nan 0.000 0.555 250 F N 1.387 121.497 119.950 0.266 0.000 2.676 250 F HA 0.349 4.877 4.527 0.002 0.000 0.300 250 F C 1.821 177.661 175.800 0.067 0.000 1.160 250 F CA -0.021 58.066 58.000 0.145 0.000 1.401 250 F CB -0.521 38.553 39.000 0.124 0.000 1.037 250 F HN 0.722 nan 8.300 nan 0.000 0.522 251 G N 0.922 109.866 108.800 0.239 0.000 2.140 251 G HA2 -0.272 3.689 3.960 0.002 0.000 0.211 251 G HA3 -0.272 3.689 3.960 0.002 0.000 0.211 251 G C 0.585 175.540 174.900 0.092 0.000 1.013 251 G CA 0.051 45.229 45.100 0.129 0.000 0.705 251 G HN 0.375 nan 8.290 nan 0.000 0.508 252 N N -0.098 118.660 118.700 0.097 0.000 2.039 252 N HA 0.418 5.159 4.740 0.002 0.000 0.228 252 N C 0.681 176.217 175.510 0.044 0.000 1.369 252 N CA 1.027 54.103 53.050 0.045 0.000 0.806 252 N CB 1.616 40.106 38.487 0.005 0.000 1.190 252 N HN 1.672 nan 8.380 nan 0.000 0.506 253 G N 1.228 110.073 108.800 0.075 0.000 2.515 253 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 253 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 253 G C -1.146 173.819 174.900 0.108 0.000 1.274 253 G CA -0.980 44.159 45.100 0.066 0.000 0.874 253 G HN 0.063 nan 8.290 nan 0.000 0.631 254 N N -0.201 118.533 118.700 0.057 0.000 2.492 254 N HA 0.661 5.402 4.740 0.002 0.000 0.260 254 N C -0.003 175.553 175.510 0.075 0.000 1.215 254 N CA 0.813 53.870 53.050 0.011 0.000 0.923 254 N CB 0.529 38.992 38.487 -0.039 0.000 1.092 254 N HN 0.823 nan 8.380 nan 0.000 0.448 255 F N -1.274 118.578 119.950 -0.164 0.000 2.662 255 F HA 0.543 5.071 4.527 0.002 0.000 0.312 255 F C -0.875 174.809 175.800 -0.193 0.000 1.113 255 F CA -1.205 56.683 58.000 -0.188 0.000 0.951 255 F CB 1.433 40.283 39.000 -0.250 0.000 1.344 255 F HN 0.120 nan 8.300 nan 0.000 0.462 256 N N 1.303 119.958 118.700 -0.074 0.000 2.362 256 N HA 0.447 5.188 4.740 0.002 0.000 0.298 256 N C -1.286 174.174 175.510 -0.083 0.000 1.048 256 N CA -0.599 52.351 53.050 -0.167 0.000 0.858 256 N CB 2.829 41.262 38.487 -0.089 0.000 1.218 256 N HN 0.466 nan 8.380 nan 0.000 0.488 257 V N 2.904 122.724 119.914 -0.157 0.000 2.572 257 V HA 0.120 4.241 4.120 0.002 0.000 0.291 257 V C 0.774 176.811 176.094 -0.093 0.000 1.039 257 V CA 0.039 62.275 62.300 -0.108 0.000 1.055 257 V CB 0.382 32.147 31.823 -0.097 0.000 0.969 257 V HN 0.457 nan 8.190 nan 0.000 0.482 258 R N 3.001 123.426 120.500 -0.126 0.000 3.194 258 R HA 0.203 4.544 4.340 0.002 0.000 0.306 258 R C 1.220 177.410 176.300 -0.183 0.000 1.347 258 R CA 0.023 56.044 56.100 -0.132 0.000 1.540 258 R CB 0.459 30.676 30.300 -0.138 0.000 1.352 258 R HN 0.856 nan 8.270 nan 0.000 0.621 259 S N -1.674 113.932 115.700 -0.156 0.000 2.522 259 S HA 0.013 4.484 4.470 0.002 0.000 0.227 259 S C 0.772 175.247 174.600 -0.208 0.000 0.986 259 S CA 0.259 58.347 58.200 -0.188 0.000 0.929 259 S CB 0.208 63.375 63.200 -0.055 0.000 0.769 259 S HN 0.114 nan 8.310 nan 0.000 0.529 260 T N 1.804 116.247 114.554 -0.185 0.000 2.779 260 T HA 0.715 5.066 4.350 0.002 0.000 0.280 260 T C 0.208 174.803 174.700 -0.175 0.000 0.987 260 T CA 0.057 62.022 62.100 -0.225 0.000 0.966 260 T CB 1.302 70.072 68.868 -0.162 0.000 0.933 260 T HN 0.671 nan 8.240 nan 0.000 0.442 261 G N 1.905 110.501 108.800 -0.340 0.000 2.356 261 G HA2 0.275 4.236 3.960 0.002 0.000 0.288 261 G HA3 0.275 4.236 3.960 0.002 0.000 0.288 261 G C -2.189 172.693 174.900 -0.029 0.000 1.302 261 G CA -1.115 43.951 45.100 -0.056 0.000 0.887 261 G HN 0.556 nan 8.290 nan 0.000 0.521 262 W N -0.171 121.308 121.300 0.300 0.000 2.436 262 W HA 0.712 5.373 4.660 0.002 0.000 0.347 262 W C 0.656 177.376 176.519 0.335 0.000 1.136 262 W CA 0.686 58.237 57.345 0.343 0.000 1.286 262 W CB 2.215 31.846 29.460 0.285 0.000 1.253 262 W HN 1.031 nan 8.180 nan 0.000 0.617 263 G N -0.421 108.782 108.800 0.671 0.000 2.649 263 G HA2 0.663 4.624 3.960 0.002 0.000 0.290 263 G HA3 0.663 4.624 3.960 0.002 0.000 0.290 263 G C -1.394 173.739 174.900 0.387 0.000 1.426 263 G CA -0.355 45.045 45.100 0.500 0.000 0.794 263 G HN 0.767 nan 8.290 nan 0.000 0.483 264 G N -1.809 107.101 108.800 0.182 0.000 2.708 264 G HA2 0.714 4.675 3.960 0.002 0.000 0.289 264 G HA3 0.714 4.675 3.960 0.002 0.000 0.289 264 G C -2.206 172.616 174.900 -0.129 0.000 1.416 264 G CA -0.717 44.469 45.100 0.143 0.000 0.829 264 G HN 0.593 nan 8.290 nan 0.000 0.480 265 Y N -1.246 119.172 120.300 0.196 0.000 2.544 265 Y HA 0.604 5.155 4.550 0.002 0.000 0.342 265 Y C -0.310 175.655 175.900 0.109 0.000 1.062 265 Y CA -0.888 57.304 58.100 0.154 0.000 1.023 265 Y CB 2.468 41.018 38.460 0.150 0.000 1.308 265 Y HN 0.340 nan 8.280 nan 0.000 0.457 266 L N 3.430 124.796 121.223 0.240 0.000 2.333 266 L HA 0.781 5.122 4.340 0.002 0.000 0.280 266 L C -1.236 175.721 176.870 0.146 0.000 1.004 266 L CA -1.096 53.845 54.840 0.169 0.000 0.820 266 L CB 1.822 43.952 42.059 0.119 0.000 1.247 266 L HN 0.385 nan 8.230 nan 0.000 0.416 267 V N 4.347 124.350 119.914 0.150 0.000 2.482 267 V HA 0.416 4.537 4.120 0.002 0.000 0.295 267 V C -0.312 175.843 176.094 0.101 0.000 1.026 267 V CA -0.599 61.770 62.300 0.115 0.000 0.856 267 V CB 2.278 34.171 31.823 0.116 0.000 1.001 267 V HN 0.413 nan 8.190 nan 0.000 0.424 268 V N 4.090 124.029 119.914 0.042 0.000 2.409 268 V HA 0.960 5.081 4.120 0.002 0.000 0.291 268 V C 0.586 176.629 176.094 -0.086 0.000 1.020 268 V CA 0.071 62.326 62.300 -0.075 0.000 0.848 268 V CB 1.414 33.239 31.823 0.005 0.000 0.990 268 V HN 0.981 nan 8.190 nan 0.000 0.430 269 G N 2.777 111.351 108.800 -0.376 0.000 2.921 269 G HA2 0.653 4.614 3.960 0.002 0.000 0.291 269 G HA3 0.653 4.614 3.960 0.002 0.000 0.291 269 G C -2.290 172.247 174.900 -0.604 0.000 1.370 269 G CA -0.637 44.246 45.100 -0.362 0.000 0.847 269 G HN 0.527 nan 8.290 nan 0.000 0.532 270 Y N 0.734 120.716 120.300 -0.531 0.000 2.361 270 Y HA 0.465 5.016 4.550 0.002 0.000 0.328 270 Y C -0.821 174.982 175.900 -0.163 0.000 1.044 270 Y CA -1.111 56.556 58.100 -0.721 0.000 1.085 270 Y CB 1.737 39.472 38.460 -1.209 0.000 1.194 270 Y HN 0.364 nan 8.280 nan 0.000 0.438 271 N N 6.853 125.300 118.700 -0.422 0.000 2.415 271 N HA 0.145 4.886 4.740 0.002 0.000 0.246 271 N C -0.682 174.682 175.510 -0.242 0.000 1.078 271 N CA 0.191 53.158 53.050 -0.139 0.000 0.942 271 N CB 0.322 38.733 38.487 -0.128 0.000 1.140 271 N HN 0.443 nan 8.380 nan 0.000 0.501 272 F N 0.000 119.948 119.950 -0.003 0.000 2.286 272 F HA 0.000 4.528 4.527 0.002 0.000 0.279 272 F CA 0.000 58.092 58.000 0.154 0.000 1.383 272 F CB 0.000 39.139 39.000 0.231 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574