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 1i4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE CVIFPVEIDV SQTIIRDCQV DKQTRELVYI NKIMNTQLTK PVLMMFNISG DATA SEQUENCE PIRSVTRKNN NLRDRIKSKV DEQFDQLERD YSDQMDXXXX XIKYFKDEHY DATA SEQUENCE SVSCQNGSVL KSKFAKILKS HDYTDKKSIE AYEKYCLPKL VDERNDYYVA DATA SEQUENCE VCVLKPGFEN GSNQVLSFEY NPIGNKVIVP FAHEINDTGL YEYDVVAYVD DATA SEQUENCE SVQFDGEQFE EFVQSLILPS SFKNSEKVLY YNEASKNKSM IYKALEFTTE DATA SEQUENCE SSWGKSEKYN WKIFCNGFIY DKKSKVLYVK LHNVTSALNK NVILNTIK 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.002 174.990 0.021 0.000 1.270 2 C CA 0.000 59.027 59.018 0.015 0.000 1.963 2 C CB 0.000 27.745 27.740 0.008 0.000 2.134 3 V N 3.041 122.978 119.914 0.038 0.000 3.369 3 V HA -0.202 3.918 4.120 -0.000 0.000 0.279 3 V C 0.590 176.708 176.094 0.040 0.000 2.004 3 V CA 2.137 64.474 62.300 0.062 0.000 1.908 3 V CB 0.125 32.000 31.823 0.086 0.000 1.128 3 V HN 0.884 nan 8.190 nan 0.000 0.427 4 I N 6.776 127.360 120.570 0.023 0.000 3.966 4 I HA 0.243 4.413 4.170 -0.000 0.000 0.324 4 I C 0.490 176.574 176.117 -0.054 0.000 1.517 4 I CA -0.003 61.273 61.300 -0.040 0.000 1.117 4 I CB 0.240 38.173 38.000 -0.111 0.000 1.190 4 I HN 0.583 nan 8.210 nan 0.000 0.466 5 F N 3.146 123.099 119.950 0.005 0.000 2.668 5 F HA 0.303 4.830 4.527 -0.000 0.000 0.297 5 F C -0.599 175.206 175.800 0.009 0.000 1.124 5 F CA -1.708 56.296 58.000 0.007 0.000 1.353 5 F CB -0.517 38.489 39.000 0.009 0.000 0.992 5 F HN 0.136 nan 8.300 nan 0.000 0.524 6 P HA 0.190 nan 4.420 nan 0.000 0.335 6 P C -0.037 177.324 177.300 0.101 0.000 1.388 6 P CA -0.034 63.139 63.100 0.122 0.000 0.859 6 P CB -0.029 31.717 31.700 0.077 0.000 2.107 7 V N -1.063 118.890 119.914 0.064 0.000 3.260 7 V HA -0.145 3.975 4.120 -0.000 0.000 0.271 7 V C 0.116 176.243 176.094 0.055 0.000 1.548 7 V CA 1.189 63.518 62.300 0.048 0.000 1.514 7 V CB -2.166 29.673 31.823 0.027 0.000 0.806 7 V HN 0.967 nan 8.190 nan 0.000 0.400 8 E N 4.442 124.674 120.200 0.054 0.000 1.740 8 E HA 0.508 4.858 4.350 -0.000 0.000 0.141 8 E C -0.351 176.277 176.600 0.047 0.000 1.657 8 E CA -0.827 55.606 56.400 0.055 0.000 1.018 8 E CB 0.425 30.173 29.700 0.080 0.000 1.903 8 E HN 0.325 nan 8.360 nan 0.000 0.626 9 I N 1.791 122.389 120.570 0.048 0.000 2.553 9 I HA 0.163 4.333 4.170 -0.000 0.000 0.295 9 I C -0.136 176.006 176.117 0.041 0.000 1.128 9 I CA 1.215 62.540 61.300 0.043 0.000 2.128 9 I CB -1.569 36.456 38.000 0.041 0.000 1.543 9 I HN 0.616 nan 8.210 nan 0.000 0.970 10 D N 1.420 121.845 120.400 0.042 0.000 1.689 10 D HA -0.099 4.541 4.640 -0.000 0.000 0.643 10 D C 0.495 176.822 176.300 0.045 0.000 0.804 10 D CA 0.110 54.136 54.000 0.043 0.000 1.125 10 D CB 0.768 41.595 40.800 0.044 0.000 1.506 10 D HN 0.085 nan 8.370 nan 0.000 0.499 11 V N 2.168 122.107 119.914 0.041 0.000 2.364 11 V HA 0.494 4.614 4.120 -0.000 0.000 0.252 11 V C -0.898 175.212 176.094 0.028 0.000 1.075 11 V CA 0.940 63.260 62.300 0.034 0.000 1.033 11 V CB 0.088 31.926 31.823 0.025 0.000 1.116 11 V HN 0.251 nan 8.190 nan 0.000 0.488 12 S N 5.614 121.332 115.700 0.030 0.000 2.769 12 S HA 0.190 4.660 4.470 -0.000 0.000 0.150 12 S C 0.095 174.708 174.600 0.022 0.000 1.034 12 S CA -0.394 57.820 58.200 0.024 0.000 1.096 12 S CB 0.892 64.114 63.200 0.036 0.000 1.567 12 S HN 0.961 nan 8.310 nan 0.000 0.435 13 Q N 1.059 120.863 119.800 0.006 0.000 2.349 13 Q HA 0.533 4.873 4.340 -0.000 0.000 0.455 13 Q C -0.429 175.545 176.000 -0.042 0.000 1.031 13 Q CA 0.104 55.909 55.803 0.002 0.000 0.693 13 Q CB 0.084 28.823 28.738 0.001 0.000 3.634 13 Q HN 0.316 nan 8.270 nan 0.000 0.358 14 T N 0.676 115.177 114.554 -0.088 0.000 3.393 14 T HA 0.454 4.804 4.350 -0.000 0.000 0.359 14 T C -1.492 173.099 174.700 -0.182 0.000 1.380 14 T CA -0.657 61.348 62.100 -0.158 0.000 1.132 14 T CB 1.413 70.166 68.868 -0.192 0.000 1.284 14 T HN 0.311 nan 8.240 nan 0.000 0.477 15 I N 4.560 124.997 120.570 -0.221 0.000 2.465 15 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 15 I C -0.275 175.706 176.117 -0.226 0.000 1.014 15 I CA -1.107 60.091 61.300 -0.170 0.000 1.093 15 I CB 1.655 39.590 38.000 -0.108 0.000 1.267 15 I HN 0.660 nan 8.210 nan 0.000 0.431 16 I N 3.245 123.735 120.570 -0.133 0.000 2.569 16 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 16 I C -0.606 175.519 176.117 0.013 0.000 1.088 16 I CA -0.843 60.397 61.300 -0.101 0.000 1.047 16 I CB 2.582 40.514 38.000 -0.113 0.000 1.237 16 I HN 0.539 nan 8.210 nan 0.000 0.421 17 R N 3.500 124.024 120.500 0.039 0.000 2.532 17 R HA 0.394 4.734 4.340 -0.000 0.000 0.297 17 R C -1.800 174.553 176.300 0.088 0.000 0.984 17 R CA -0.420 55.748 56.100 0.113 0.000 0.884 17 R CB 1.696 32.078 30.300 0.137 0.000 1.182 17 R HN 0.788 nan 8.270 nan 0.000 0.442 18 D N 4.677 125.118 120.400 0.069 0.000 2.469 18 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 18 D C -1.232 175.094 176.300 0.043 0.000 1.173 18 D CA -0.174 53.865 54.000 0.066 0.000 0.882 18 D CB 1.086 41.907 40.800 0.035 0.000 1.129 18 D HN 0.495 nan 8.370 nan 0.000 0.549 19 C N 2.442 121.787 119.300 0.075 0.000 2.614 19 C HA 0.483 4.943 4.460 -0.000 0.000 0.320 19 C C 0.092 175.099 174.990 0.028 0.000 1.200 19 C CA -0.850 58.191 59.018 0.037 0.000 1.700 19 C CB 1.546 29.329 27.740 0.071 0.000 2.275 19 C HN 0.569 nan 8.230 nan 0.000 0.492 20 Q N 0.909 120.705 119.800 -0.006 0.000 2.314 20 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 20 Q C 0.278 176.273 176.000 -0.008 0.000 0.975 20 Q CA -0.055 55.733 55.803 -0.024 0.000 0.933 20 Q CB 0.960 29.677 28.738 -0.035 0.000 1.195 20 Q HN 0.650 nan 8.270 nan 0.000 0.426 21 V N 3.213 123.122 119.914 -0.009 0.000 2.878 21 V HA 0.035 4.155 4.120 -0.000 0.000 0.250 21 V C 0.199 176.291 176.094 -0.004 0.000 1.075 21 V CA 1.560 63.862 62.300 0.003 0.000 1.096 21 V CB -0.535 31.294 31.823 0.011 0.000 0.724 21 V HN 0.968 nan 8.190 nan 0.000 0.467 22 D N -2.498 117.892 120.400 -0.017 0.000 3.145 22 D HA 0.113 4.753 4.640 -0.000 0.000 0.345 22 D C 0.989 177.275 176.300 -0.023 0.000 1.391 22 D CA -0.327 53.665 54.000 -0.014 0.000 0.930 22 D CB 0.647 41.441 40.800 -0.010 0.000 1.451 22 D HN -0.158 nan 8.370 nan 0.000 0.555 23 K N -0.809 119.581 120.400 -0.017 0.000 1.980 23 K HA -0.213 4.107 4.320 -0.000 0.000 0.223 23 K C 0.568 177.149 176.600 -0.033 0.000 1.052 23 K CA 2.127 58.403 56.287 -0.019 0.000 0.974 23 K CB -0.232 32.261 32.500 -0.012 0.000 0.734 23 K HN 0.553 nan 8.250 nan 0.000 0.447 24 Q N 0.970 120.747 119.800 -0.038 0.000 2.628 24 Q HA 0.238 4.578 4.340 -0.000 0.000 0.397 24 Q C -1.286 174.660 176.000 -0.090 0.000 0.916 24 Q CA -0.260 55.507 55.803 -0.061 0.000 1.071 24 Q CB 0.927 29.638 28.738 -0.044 0.000 1.367 24 Q HN 0.118 nan 8.270 nan 0.000 0.404 25 T N 1.176 115.668 114.554 -0.105 0.000 3.395 25 T HA 0.514 4.864 4.350 -0.000 0.000 0.330 25 T C -0.869 173.749 174.700 -0.136 0.000 1.076 25 T CA -0.506 61.518 62.100 -0.126 0.000 1.070 25 T CB 1.341 70.179 68.868 -0.050 0.000 1.119 25 T HN 0.362 nan 8.240 nan 0.000 0.462 26 R N 1.472 121.824 120.500 -0.246 0.000 2.902 26 R HA 0.716 5.056 4.340 -0.000 0.000 0.258 26 R C -0.649 175.713 176.300 0.103 0.000 1.071 26 R CA -1.089 54.940 56.100 -0.118 0.000 1.024 26 R CB 1.773 31.951 30.300 -0.203 0.000 1.184 26 R HN 0.419 nan 8.270 nan 0.000 0.492 27 E N 1.704 122.020 120.200 0.194 0.000 2.234 27 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 27 E C -1.698 175.040 176.600 0.230 0.000 0.877 27 E CA -0.864 55.672 56.400 0.227 0.000 0.758 27 E CB 1.998 31.768 29.700 0.118 0.000 1.170 27 E HN 0.219 nan 8.360 nan 0.000 0.415 28 L N 4.890 126.237 121.223 0.207 0.000 2.313 28 L HA 0.411 4.751 4.340 -0.000 0.000 0.283 28 L C -1.458 175.511 176.870 0.165 0.000 1.013 28 L CA -0.605 54.308 54.840 0.121 0.000 0.816 28 L CB 1.578 43.607 42.059 -0.051 0.000 1.236 28 L HN 0.259 nan 8.230 nan 0.000 0.419 29 V N 5.875 125.863 119.914 0.124 0.000 2.417 29 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 29 V C -1.223 174.962 176.094 0.152 0.000 1.024 29 V CA -0.557 61.820 62.300 0.128 0.000 0.861 29 V CB 1.341 33.206 31.823 0.071 0.000 0.985 29 V HN 0.669 nan 8.190 nan 0.000 0.436 30 Y N 5.938 126.281 120.300 0.072 0.000 2.346 30 Y HA 0.724 5.274 4.550 -0.000 0.000 0.332 30 Y C -0.499 175.452 175.900 0.086 0.000 0.985 30 Y CA -0.853 57.279 58.100 0.052 0.000 1.112 30 Y CB 1.612 40.107 38.460 0.059 0.000 1.170 30 Y HN 0.565 nan 8.280 nan 0.000 0.447 31 I N 5.904 126.417 120.570 -0.095 0.000 2.468 31 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 31 I C -1.175 174.898 176.117 -0.073 0.000 1.039 31 I CA -0.859 60.453 61.300 0.021 0.000 1.074 31 I CB 1.684 39.684 38.000 0.000 0.000 1.228 31 I HN 0.622 nan 8.210 nan 0.000 0.436 32 N N 3.741 122.495 118.700 0.089 0.000 2.545 32 N HA 0.487 5.227 4.740 -0.000 0.000 0.289 32 N C 0.323 175.885 175.510 0.088 0.000 1.279 32 N CA -0.941 52.151 53.050 0.072 0.000 0.824 32 N CB 1.212 39.831 38.487 0.220 0.000 1.395 32 N HN 0.256 nan 8.380 nan 0.000 0.526 33 K N 0.368 120.808 120.400 0.066 0.000 2.020 33 K HA -0.065 4.255 4.320 -0.000 0.000 0.212 33 K C 1.427 178.080 176.600 0.088 0.000 1.050 33 K CA 1.736 58.062 56.287 0.066 0.000 0.929 33 K CB -0.938 31.594 32.500 0.053 0.000 0.714 33 K HN 0.517 nan 8.250 nan 0.000 0.443 34 I N 1.041 121.670 120.570 0.098 0.000 2.194 34 I HA -0.261 3.909 4.170 -0.000 0.000 0.246 34 I C 2.216 178.412 176.117 0.131 0.000 1.093 34 I CA 1.609 62.971 61.300 0.102 0.000 1.355 34 I CB -0.519 37.537 38.000 0.093 0.000 1.046 34 I HN 0.141 nan 8.210 nan 0.000 0.413 35 M N -0.318 119.383 119.600 0.169 0.000 2.460 35 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 35 M C 0.838 177.295 176.300 0.262 0.000 1.071 35 M CA 1.097 56.563 55.300 0.277 0.000 1.096 35 M CB -0.391 32.411 32.600 0.337 0.000 1.408 35 M HN 0.229 nan 8.290 nan 0.000 0.463 36 N N 1.007 119.802 118.700 0.159 0.000 2.279 36 N HA 0.080 4.820 4.740 -0.000 0.000 0.226 36 N C -0.005 175.558 175.510 0.090 0.000 1.126 36 N CA 0.305 53.420 53.050 0.109 0.000 0.846 36 N CB 0.505 39.037 38.487 0.076 0.000 1.050 36 N HN 0.341 nan 8.380 nan 0.000 0.502 37 T N -3.078 111.541 114.554 0.107 0.000 2.906 37 T HA 0.174 4.524 4.350 -0.000 0.000 0.295 37 T C -0.167 174.589 174.700 0.093 0.000 1.061 37 T CA -0.803 61.348 62.100 0.085 0.000 1.000 37 T CB 2.407 71.320 68.868 0.076 0.000 1.103 37 T HN -0.076 nan 8.240 nan 0.000 0.486 38 Q N 3.648 123.491 119.800 0.071 0.000 2.580 38 Q HA 0.126 4.466 4.340 -0.000 0.000 0.232 38 Q C 0.303 176.348 176.000 0.075 0.000 1.326 38 Q CA -0.562 55.281 55.803 0.067 0.000 0.887 38 Q CB -0.295 28.471 28.738 0.048 0.000 1.617 38 Q HN 0.635 nan 8.270 nan 0.000 0.554 39 L N 2.286 123.565 121.223 0.095 0.000 2.485 39 L HA 0.108 4.448 4.340 -0.000 0.000 0.275 39 L C 0.983 177.901 176.870 0.081 0.000 1.207 39 L CA 0.413 55.307 54.840 0.090 0.000 0.855 39 L CB -0.364 41.754 42.059 0.098 0.000 1.114 39 L HN 0.514 nan 8.230 nan 0.000 0.485 40 T N -1.533 113.065 114.554 0.075 0.000 3.040 40 T HA 0.222 4.572 4.350 -0.000 0.000 0.266 40 T C 0.344 175.088 174.700 0.074 0.000 1.005 40 T CA -0.285 61.856 62.100 0.068 0.000 0.906 40 T CB 0.198 69.100 68.868 0.057 0.000 1.082 40 T HN 0.850 nan 8.240 nan 0.000 0.531 41 K N -0.000 120.450 120.400 0.083 0.000 2.522 41 K HA 0.688 5.008 4.320 -0.000 0.000 0.275 41 K C -3.555 173.107 176.600 0.104 0.000 1.006 41 K CA -2.350 53.991 56.287 0.090 0.000 0.890 41 K CB 0.547 33.099 32.500 0.086 0.000 1.475 41 K HN -0.271 nan 8.250 nan 0.000 0.441 42 P HA 0.024 nan 4.420 nan 0.000 0.267 42 P C -1.026 176.391 177.300 0.195 0.000 1.209 42 P CA -0.462 62.721 63.100 0.139 0.000 0.763 42 P CB 0.905 32.691 31.700 0.144 0.000 0.816 43 V N 5.948 125.931 119.914 0.115 0.000 2.513 43 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 43 V C -0.663 175.391 176.094 -0.067 0.000 1.035 43 V CA -0.962 61.387 62.300 0.081 0.000 0.889 43 V CB 1.382 33.234 31.823 0.049 0.000 0.988 43 V HN 0.366 nan 8.190 nan 0.000 0.440 44 L N 7.925 129.040 121.223 -0.181 0.000 2.334 44 L HA 0.828 5.168 4.340 -0.000 0.000 0.273 44 L C -0.536 176.215 176.870 -0.198 0.000 1.013 44 L CA -0.634 53.954 54.840 -0.419 0.000 0.816 44 L CB 1.571 43.009 42.059 -1.036 0.000 1.278 44 L HN 0.907 nan 8.230 nan 0.000 0.431 45 M N 4.915 124.374 119.600 -0.236 0.000 2.414 45 M HA 0.580 5.060 4.480 -0.000 0.000 0.287 45 M C -1.759 174.356 176.300 -0.308 0.000 1.181 45 M CA -0.727 54.489 55.300 -0.140 0.000 0.933 45 M CB 2.377 34.922 32.600 -0.090 0.000 1.732 45 M HN 0.594 nan 8.290 nan 0.000 0.486 46 M N 1.638 121.076 119.600 -0.270 0.000 2.622 46 M HA 0.927 5.407 4.480 -0.000 0.000 0.276 46 M C -1.913 174.169 176.300 -0.364 0.000 1.265 46 M CA -0.522 54.486 55.300 -0.487 0.000 0.850 46 M CB 2.442 34.849 32.600 -0.322 0.000 1.720 46 M HN 1.003 nan 8.290 nan 0.000 0.465 47 F N -0.911 118.895 119.950 -0.239 0.000 3.215 47 F HA 0.664 5.191 4.527 -0.000 0.000 0.326 47 F C -1.849 173.826 175.800 -0.207 0.000 1.189 47 F CA -1.320 56.550 58.000 -0.218 0.000 0.905 47 F CB 0.898 39.711 39.000 -0.312 0.000 1.485 47 F HN 0.707 nan 8.300 nan 0.000 0.508 48 N N 0.328 119.182 118.700 0.257 0.000 2.314 48 N HA 0.789 5.529 4.740 -0.000 0.000 0.304 48 N C -1.512 174.000 175.510 0.003 0.000 1.073 48 N CA -0.902 52.189 53.050 0.069 0.000 0.822 48 N CB 2.690 41.127 38.487 -0.083 0.000 1.280 48 N HN 0.640 nan 8.380 nan 0.000 0.489 49 I N -1.445 119.123 120.570 -0.002 0.000 2.582 49 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 49 I C 0.509 176.696 176.117 0.117 0.000 1.066 49 I CA -0.823 60.440 61.300 -0.062 0.000 1.053 49 I CB 2.155 40.056 38.000 -0.165 0.000 1.241 49 I HN 0.411 nan 8.210 nan 0.000 0.421 50 S N 3.146 118.968 115.700 0.204 0.000 2.400 50 S HA 0.010 4.480 4.470 -0.000 0.000 0.232 50 S C 0.874 175.677 174.600 0.339 0.000 1.025 50 S CA 1.369 59.724 58.200 0.259 0.000 0.993 50 S CB -0.246 63.102 63.200 0.246 0.000 0.808 50 S HN 0.975 nan 8.310 nan 0.000 0.478 51 G N 0.931 109.961 108.800 0.383 0.000 3.021 51 G HA2 0.575 4.535 3.960 -0.000 0.000 0.290 51 G HA3 0.575 4.535 3.960 -0.000 0.000 0.290 51 G C -3.343 171.535 174.900 -0.037 0.000 1.291 51 G CA -1.216 44.017 45.100 0.221 0.000 0.834 51 G HN 0.018 nan 8.290 nan 0.000 0.564 52 P HA 0.415 nan 4.420 nan 0.000 0.286 52 P C -0.478 176.823 177.300 0.002 0.000 1.261 52 P CA -0.420 62.432 63.100 -0.413 0.000 0.821 52 P CB 1.906 33.278 31.700 -0.547 0.000 1.013 53 I N 3.783 124.398 120.570 0.075 0.000 2.471 53 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 53 I C 1.924 178.219 176.117 0.296 0.000 1.079 53 I CA 0.101 61.496 61.300 0.159 0.000 1.398 53 I CB 0.334 38.355 38.000 0.034 0.000 1.403 53 I HN 0.559 nan 8.210 nan 0.000 0.530 54 R N 3.670 124.305 120.500 0.226 0.000 2.397 54 R HA 0.235 4.575 4.340 -0.000 0.000 0.241 54 R C -0.214 176.271 176.300 0.308 0.000 0.914 54 R CA -0.034 56.245 56.100 0.298 0.000 1.071 54 R CB 0.464 30.860 30.300 0.160 0.000 1.116 54 R HN 0.673 nan 8.270 nan 0.000 0.524 55 S N -0.808 114.893 115.700 0.002 0.000 2.669 55 S HA 0.292 4.762 4.470 -0.000 0.000 0.304 55 S C -1.254 173.091 174.600 -0.425 0.000 1.021 55 S CA -0.896 57.234 58.200 -0.117 0.000 0.854 55 S CB 1.667 64.897 63.200 0.051 0.000 1.048 55 S HN -0.054 nan 8.310 nan 0.000 0.452 56 V N 3.035 122.645 119.914 -0.506 0.000 2.487 56 V HA 0.895 5.015 4.120 -0.000 0.000 0.298 56 V C 0.198 176.144 176.094 -0.247 0.000 1.028 56 V CA 0.116 62.079 62.300 -0.562 0.000 0.860 56 V CB 1.575 32.941 31.823 -0.762 0.000 0.991 56 V HN 1.275 nan 8.190 nan 0.000 0.427 57 T N 2.177 116.573 114.554 -0.263 0.000 2.865 57 T HA 0.713 5.063 4.350 -0.000 0.000 0.294 57 T C -0.717 173.946 174.700 -0.061 0.000 1.119 57 T CA -1.144 60.920 62.100 -0.059 0.000 1.007 57 T CB 2.050 70.897 68.868 -0.034 0.000 1.225 57 T HN 0.505 nan 8.240 nan 0.000 0.515 58 R N 0.687 121.222 120.500 0.058 0.000 2.460 58 R HA 0.669 5.009 4.340 -0.000 0.000 0.303 58 R C -0.395 175.916 176.300 0.018 0.000 0.968 58 R CA -1.128 55.008 56.100 0.061 0.000 0.889 58 R CB 1.325 31.704 30.300 0.132 0.000 1.123 58 R HN 0.363 nan 8.270 nan 0.000 0.455 59 K N 1.471 121.875 120.400 0.006 0.000 2.258 59 K HA 0.239 4.559 4.320 -0.000 0.000 0.236 59 K C -0.429 176.166 176.600 -0.010 0.000 1.008 59 K CA -1.164 55.122 56.287 -0.002 0.000 0.869 59 K CB 1.475 33.975 32.500 -0.000 0.000 1.171 59 K HN 0.446 nan 8.250 nan 0.000 0.447 60 N N 0.584 119.276 118.700 -0.014 0.000 2.520 60 N HA -0.010 4.730 4.740 -0.000 0.000 0.273 60 N C 0.341 175.839 175.510 -0.019 0.000 1.155 60 N CA 0.076 53.114 53.050 -0.021 0.000 0.967 60 N CB 0.474 38.949 38.487 -0.020 0.000 1.092 60 N HN 0.315 nan 8.380 nan 0.000 0.457 61 N N 2.081 120.767 118.700 -0.024 0.000 2.430 61 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 61 N C 0.565 176.063 175.510 -0.020 0.000 1.032 61 N CA 0.575 53.614 53.050 -0.019 0.000 0.893 61 N CB -0.215 38.259 38.487 -0.021 0.000 0.957 61 N HN 0.561 nan 8.380 nan 0.000 0.442 62 N N 0.315 119.002 118.700 -0.022 0.000 2.430 62 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 62 N C 1.296 176.789 175.510 -0.029 0.000 1.032 62 N CA 0.396 53.431 53.050 -0.025 0.000 0.893 62 N CB -0.097 38.376 38.487 -0.024 0.000 0.957 62 N HN 0.222 nan 8.380 nan 0.000 0.442 63 L N 1.559 122.767 121.223 -0.025 0.000 2.109 63 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 63 L C 2.445 179.294 176.870 -0.035 0.000 1.086 63 L CA 1.278 56.100 54.840 -0.029 0.000 0.760 63 L CB -0.571 41.477 42.059 -0.018 0.000 0.910 63 L HN 0.037 nan 8.230 nan 0.000 0.437 64 R N -0.674 119.809 120.500 -0.028 0.000 2.103 64 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 64 R C 1.959 178.232 176.300 -0.044 0.000 1.142 64 R CA 2.051 58.131 56.100 -0.033 0.000 0.960 64 R CB -0.329 29.957 30.300 -0.023 0.000 0.858 64 R HN 0.399 nan 8.270 nan 0.000 0.439 65 D N -0.236 120.139 120.400 -0.041 0.000 2.213 65 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 65 D C 1.885 178.152 176.300 -0.056 0.000 0.961 65 D CA 0.691 54.663 54.000 -0.046 0.000 0.853 65 D CB -0.026 40.751 40.800 -0.038 0.000 0.967 65 D HN 0.175 nan 8.370 nan 0.000 0.496 66 R N -0.144 120.321 120.500 -0.059 0.000 2.120 66 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 66 R C 2.260 178.496 176.300 -0.106 0.000 1.123 66 R CA 0.852 56.908 56.100 -0.074 0.000 0.975 66 R CB -0.046 30.213 30.300 -0.068 0.000 0.866 66 R HN 0.236 nan 8.270 nan 0.000 0.446 67 I N 0.155 120.662 120.570 -0.105 0.000 2.270 67 I HA -0.195 3.975 4.170 -0.000 0.000 0.239 67 I C 2.420 178.482 176.117 -0.092 0.000 1.080 67 I CA 0.894 62.112 61.300 -0.137 0.000 1.383 67 I CB -0.257 37.686 38.000 -0.096 0.000 1.097 67 I HN 0.104 nan 8.210 nan 0.000 0.420 68 K N 0.799 121.158 120.400 -0.068 0.000 2.218 68 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 68 K C 2.052 178.621 176.600 -0.053 0.000 1.046 68 K CA 1.698 57.949 56.287 -0.061 0.000 0.933 68 K CB 0.071 32.526 32.500 -0.076 0.000 0.728 68 K HN 0.228 nan 8.250 nan 0.000 0.454 69 S N 0.778 116.443 115.700 -0.058 0.000 2.329 69 S HA -0.075 4.395 4.470 -0.000 0.000 0.215 69 S C 1.652 176.228 174.600 -0.041 0.000 1.031 69 S CA 1.095 59.263 58.200 -0.053 0.000 0.985 69 S CB -0.223 62.943 63.200 -0.057 0.000 0.917 69 S HN 0.284 nan 8.310 nan 0.000 0.441 70 K N 0.552 120.920 120.400 -0.053 0.000 2.189 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 70 K C 1.759 178.416 176.600 0.094 0.000 1.046 70 K CA 1.248 57.526 56.287 -0.016 0.000 0.928 70 K CB -0.230 32.195 32.500 -0.125 0.000 0.720 70 K HN 0.147 nan 8.250 nan 0.000 0.458 71 V N 0.215 120.211 119.914 0.137 0.000 2.403 71 V HA -0.143 3.977 4.120 -0.000 0.000 0.239 71 V C 1.520 177.693 176.094 0.132 0.000 1.041 71 V CA 1.382 63.840 62.300 0.262 0.000 1.051 71 V CB -0.308 31.722 31.823 0.345 0.000 0.704 71 V HN 0.236 nan 8.190 nan 0.000 0.472 72 D N 0.165 120.593 120.400 0.047 0.000 2.172 72 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 72 D C 2.125 178.427 176.300 0.002 0.000 0.999 72 D CA 1.800 55.801 54.000 0.001 0.000 0.856 72 D CB -0.061 40.701 40.800 -0.063 0.000 0.934 72 D HN 0.641 nan 8.370 nan 0.000 0.453 73 E N 0.026 120.202 120.200 -0.041 0.000 2.072 73 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 73 E C 1.879 178.397 176.600 -0.136 0.000 0.985 73 E CA 0.692 57.043 56.400 -0.082 0.000 0.801 73 E CB 0.142 29.786 29.700 -0.092 0.000 0.750 73 E HN 0.098 nan 8.360 nan 0.000 0.452 74 Q N -0.344 119.322 119.800 -0.224 0.000 2.135 74 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 74 Q C 1.929 177.710 176.000 -0.364 0.000 0.981 74 Q CA 1.314 56.863 55.803 -0.423 0.000 0.856 74 Q CB -0.235 27.966 28.738 -0.895 0.000 0.902 74 Q HN 0.374 nan 8.270 nan 0.000 0.425 75 F N 0.570 120.373 119.950 -0.245 0.000 2.270 75 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 75 F C 2.105 177.776 175.800 -0.215 0.000 1.087 75 F CA 0.750 58.612 58.000 -0.230 0.000 1.365 75 F CB -0.069 38.828 39.000 -0.171 0.000 1.056 75 F HN 0.062 nan 8.300 nan 0.000 0.506 76 D N 0.726 121.126 120.400 0.001 0.000 2.311 76 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 76 D C 1.660 177.897 176.300 -0.103 0.000 0.972 76 D CA 1.022 54.988 54.000 -0.057 0.000 0.887 76 D CB 0.040 40.804 40.800 -0.061 0.000 0.915 76 D HN 0.448 nan 8.370 nan 0.000 0.497 77 Q N -0.721 118.994 119.800 -0.141 0.000 2.472 77 Q HA 0.062 4.402 4.340 -0.000 0.000 0.208 77 Q C 2.034 177.932 176.000 -0.169 0.000 0.958 77 Q CA 0.507 56.220 55.803 -0.150 0.000 0.932 77 Q CB -0.183 28.457 28.738 -0.164 0.000 1.007 77 Q HN 0.304 nan 8.270 nan 0.000 0.508 78 L N -0.022 121.076 121.223 -0.208 0.000 2.200 78 L HA 0.116 4.456 4.340 -0.000 0.000 0.200 78 L C 0.979 177.750 176.870 -0.165 0.000 1.072 78 L CA 0.175 54.866 54.840 -0.248 0.000 0.787 78 L CB -0.106 41.681 42.059 -0.454 0.000 0.957 78 L HN 0.245 nan 8.230 nan 0.000 0.459 79 E N 0.899 121.017 120.200 -0.137 0.000 2.478 79 E HA -0.023 4.327 4.350 -0.000 0.000 0.262 79 E C 0.099 176.593 176.600 -0.176 0.000 1.243 79 E CA 0.347 56.665 56.400 -0.137 0.000 1.039 79 E CB 0.345 29.968 29.700 -0.129 0.000 0.983 79 E HN 0.186 nan 8.360 nan 0.000 0.479 80 R N 1.155 121.483 120.500 -0.287 0.000 2.579 80 R HA 0.042 4.382 4.340 -0.000 0.000 0.386 80 R C -0.888 174.864 176.300 -0.913 0.000 1.065 80 R CA -0.256 55.574 56.100 -0.450 0.000 1.143 80 R CB 0.389 30.407 30.300 -0.469 0.000 1.357 80 R HN 0.475 nan 8.270 nan 0.000 0.644 81 D N 0.587 120.643 120.400 -0.573 0.000 2.451 81 D HA -0.135 4.505 4.640 -0.000 0.000 0.254 81 D C -0.179 175.732 176.300 -0.649 0.000 1.204 81 D CA 0.643 54.265 54.000 -0.629 0.000 0.896 81 D CB 0.581 41.218 40.800 -0.273 0.000 1.136 81 D HN 0.214 nan 8.370 nan 0.000 0.499 82 Y N 1.771 121.226 120.300 -1.408 0.000 2.708 82 Y HA 0.169 4.719 4.550 -0.000 0.000 0.287 82 Y C 0.951 176.628 175.900 -0.372 0.000 1.145 82 Y CA -0.914 56.625 58.100 -0.936 0.000 1.249 82 Y CB -0.557 37.283 38.460 -1.033 0.000 1.152 82 Y HN 0.134 nan 8.280 nan 0.000 0.532 83 S N 0.921 116.603 115.700 -0.029 0.000 2.568 83 S HA -0.014 4.456 4.470 -0.000 0.000 0.282 83 S C 0.091 174.763 174.600 0.121 0.000 1.338 83 S CA -0.450 57.886 58.200 0.227 0.000 1.045 83 S CB 0.435 63.749 63.200 0.190 0.000 0.873 83 S HN 0.223 nan 8.310 nan 0.000 0.516 84 D N 2.357 122.841 120.400 0.140 0.000 2.488 84 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 84 D C 0.434 176.769 176.300 0.059 0.000 1.138 84 D CA 0.629 54.684 54.000 0.090 0.000 0.873 84 D CB 0.488 41.347 40.800 0.097 0.000 1.183 84 D HN 0.471 nan 8.370 nan 0.000 0.458 85 Q N 0.801 120.623 119.800 0.037 0.000 2.852 85 Q HA 0.709 5.049 4.340 -0.000 0.000 0.262 85 Q C -0.102 175.914 176.000 0.026 0.000 1.051 85 Q CA -0.681 55.136 55.803 0.024 0.000 0.894 85 Q CB 1.870 30.610 28.738 0.004 0.000 1.381 85 Q HN 0.379 nan 8.270 nan 0.000 0.501 86 M N -0.540 119.072 119.600 0.019 0.000 2.948 86 M HA 0.449 4.929 4.480 -0.000 0.000 0.278 86 M C -1.500 174.808 176.300 0.012 0.000 1.293 86 M CA -0.764 54.548 55.300 0.021 0.000 0.777 86 M CB 2.164 34.781 32.600 0.027 0.000 1.713 86 M HN 0.510 nan 8.290 nan 0.000 0.444 94 K N 2.603 123.073 120.400 0.117 0.000 2.895 94 K HA 0.192 4.512 4.320 -0.000 0.000 0.161 94 K C -1.216 175.378 176.600 -0.009 0.000 1.587 94 K CA -0.485 55.816 56.287 0.023 0.000 0.644 94 K CB 0.099 32.631 32.500 0.053 0.000 1.239 94 K HN 0.407 nan 8.250 nan 0.000 0.381 95 Y N -0.047 120.160 120.300 -0.154 0.000 2.546 95 Y HA 0.104 4.654 4.550 -0.000 0.000 0.351 95 Y C 0.321 176.042 175.900 -0.299 0.000 1.266 95 Y CA 1.238 59.275 58.100 -0.104 0.000 1.487 95 Y CB 0.381 38.800 38.460 -0.068 0.000 1.365 95 Y HN 0.174 nan 8.280 nan 0.000 0.642 96 F N 0.952 121.016 119.950 0.190 0.000 3.065 96 F HA 0.290 4.817 4.527 -0.000 0.000 0.383 96 F C -0.357 175.561 175.800 0.198 0.000 1.259 96 F CA -1.051 57.044 58.000 0.158 0.000 1.217 96 F CB 0.482 39.550 39.000 0.113 0.000 2.042 96 F HN 0.197 nan 8.300 nan 0.000 0.641 97 K N 0.974 121.566 120.400 0.319 0.000 2.120 97 K HA 0.508 4.828 4.320 -0.000 0.000 0.245 97 K C -0.518 176.161 176.600 0.131 0.000 1.024 97 K CA -0.620 55.809 56.287 0.237 0.000 0.906 97 K CB 0.955 33.560 32.500 0.175 0.000 1.051 97 K HN 0.372 nan 8.250 nan 0.000 0.491 98 D N -0.705 119.693 120.400 -0.003 0.000 2.764 98 D HA -0.054 4.586 4.640 -0.000 0.000 0.293 98 D C 0.048 176.230 176.300 -0.197 0.000 1.287 98 D CA -0.285 53.591 54.000 -0.206 0.000 0.768 98 D CB 0.774 41.178 40.800 -0.661 0.000 1.288 98 D HN 0.675 nan 8.370 nan 0.000 0.426 99 E N 0.468 120.510 120.200 -0.262 0.000 1.999 99 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 99 E C 1.417 177.924 176.600 -0.156 0.000 0.995 99 E CA 1.083 57.339 56.400 -0.241 0.000 0.825 99 E CB -0.434 29.031 29.700 -0.392 0.000 0.777 99 E HN 0.421 nan 8.360 nan 0.000 0.459 100 H N 0.365 119.406 119.070 -0.048 0.000 2.290 100 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 100 H C 1.071 176.474 175.328 0.125 0.000 1.087 100 H CA 1.699 57.806 56.048 0.098 0.000 1.291 100 H CB -0.659 29.255 29.762 0.253 0.000 1.369 100 H HN 0.403 nan 8.280 nan 0.000 0.492 101 Y N -0.682 119.770 120.300 0.253 0.000 2.612 101 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 101 Y C -0.307 175.621 175.900 0.047 0.000 1.227 101 Y CA -2.061 56.079 58.100 0.067 0.000 1.356 101 Y CB 0.905 39.374 38.460 0.015 0.000 1.534 101 Y HN -0.183 nan 8.280 nan 0.000 0.576 102 S N 0.280 116.233 115.700 0.422 0.000 2.481 102 S HA 0.440 4.910 4.470 -0.000 0.000 0.262 102 S C -1.687 172.974 174.600 0.102 0.000 1.061 102 S CA -0.782 57.573 58.200 0.259 0.000 1.039 102 S CB 0.725 64.000 63.200 0.125 0.000 1.170 102 S HN 0.607 nan 8.310 nan 0.000 0.437 103 V N 2.347 122.340 119.914 0.133 0.000 2.630 103 V HA 0.860 4.980 4.120 -0.000 0.000 0.305 103 V C 0.111 176.170 176.094 -0.057 0.000 1.046 103 V CA -0.482 61.817 62.300 -0.001 0.000 0.934 103 V CB 1.999 33.838 31.823 0.026 0.000 1.003 103 V HN 0.766 nan 8.190 nan 0.000 0.451 104 S N 2.500 118.085 115.700 -0.191 0.000 2.575 104 S HA 0.430 4.900 4.470 -0.000 0.000 0.278 104 S C -1.097 173.438 174.600 -0.110 0.000 1.139 104 S CA -0.486 57.547 58.200 -0.278 0.000 0.954 104 S CB 1.232 64.032 63.200 -0.666 0.000 1.054 104 S HN 0.977 nan 8.310 nan 0.000 0.483 105 C N 8.024 127.352 119.300 0.046 0.000 2.321 105 C HA 0.741 5.201 4.460 -0.000 0.000 0.323 105 C C -0.584 174.491 174.990 0.143 0.000 1.191 105 C CA -0.417 58.646 59.018 0.075 0.000 1.455 105 C CB -0.184 27.638 27.740 0.136 0.000 2.083 105 C HN 0.872 nan 8.230 nan 0.000 0.442 106 Q N 3.493 123.379 119.800 0.143 0.000 2.297 106 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 106 Q C -0.646 175.516 176.000 0.269 0.000 1.045 106 Q CA -0.617 55.304 55.803 0.196 0.000 0.861 106 Q CB 0.934 29.710 28.738 0.063 0.000 1.344 106 Q HN 0.796 nan 8.270 nan 0.000 0.452 107 N N 0.349 119.111 118.700 0.103 0.000 2.410 107 N HA 0.073 4.813 4.740 -0.000 0.000 0.281 107 N C 1.291 176.665 175.510 -0.227 0.000 1.241 107 N CA 0.553 53.363 53.050 -0.399 0.000 0.998 107 N CB -0.127 38.160 38.487 -0.334 0.000 1.376 107 N HN 0.830 nan 8.380 nan 0.000 0.490 108 G N 2.419 111.120 108.800 -0.165 0.000 3.515 108 G HA2 -0.540 3.420 3.960 -0.000 0.000 0.339 108 G HA3 -0.540 3.420 3.960 -0.000 0.000 0.339 108 G C 1.474 176.361 174.900 -0.022 0.000 1.554 108 G CA 1.750 46.824 45.100 -0.043 0.000 1.684 108 G HN 0.683 nan 8.290 nan 0.000 1.168 109 S N 0.229 115.901 115.700 -0.047 0.000 2.387 109 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 109 S C 2.296 176.897 174.600 0.000 0.000 1.035 109 S CA 2.520 60.707 58.200 -0.020 0.000 1.014 109 S CB -0.749 62.426 63.200 -0.041 0.000 0.836 109 S HN 0.764 nan 8.310 nan 0.000 0.466 110 V N 2.045 121.952 119.914 -0.012 0.000 2.407 110 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 110 V C 2.449 178.563 176.094 0.033 0.000 1.055 110 V CA 1.579 63.886 62.300 0.011 0.000 1.049 110 V CB -1.182 30.648 31.823 0.012 0.000 0.662 110 V HN 0.468 nan 8.190 nan 0.000 0.455 111 L N 0.435 121.676 121.223 0.030 0.000 2.079 111 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 111 L C 2.346 179.312 176.870 0.160 0.000 1.081 111 L CA 2.019 56.882 54.840 0.038 0.000 0.752 111 L CB -0.898 41.163 42.059 0.004 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 K N -0.625 119.867 120.400 0.153 0.000 1.985 112 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 112 K C 2.234 178.915 176.600 0.135 0.000 1.047 112 K CA 1.821 58.206 56.287 0.165 0.000 0.932 112 K CB -0.228 32.323 32.500 0.084 0.000 0.716 112 K HN 0.623 nan 8.250 nan 0.000 0.439 113 S N 0.790 116.541 115.700 0.085 0.000 2.383 113 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 113 S C 1.501 176.150 174.600 0.081 0.000 1.030 113 S CA 1.178 59.417 58.200 0.065 0.000 1.002 113 S CB -0.119 63.106 63.200 0.041 0.000 0.829 113 S HN 0.254 nan 8.310 nan 0.000 0.467 114 K N -0.400 120.059 120.400 0.098 0.000 2.399 114 K HA 0.311 4.631 4.320 -0.000 0.000 0.196 114 K C 1.331 178.019 176.600 0.147 0.000 1.103 114 K CA 0.033 56.376 56.287 0.094 0.000 0.986 114 K CB -0.755 31.779 32.500 0.058 0.000 0.952 114 K HN 0.366 nan 8.250 nan 0.000 0.541 115 F N 2.950 122.906 119.950 0.009 0.000 2.130 115 F HA -0.482 4.045 4.527 -0.000 0.000 0.263 115 F C 2.197 178.002 175.800 0.008 0.000 1.091 115 F CA 2.729 60.730 58.000 0.003 0.000 1.478 115 F CB -0.515 38.488 39.000 0.006 0.000 0.869 115 F HN 0.180 nan 8.300 nan 0.000 0.481 116 A N -0.627 122.421 122.820 0.380 0.000 1.971 116 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 116 A C 1.175 178.838 177.584 0.132 0.000 1.182 116 A CA 1.858 54.042 52.037 0.246 0.000 0.649 116 A CB -0.764 18.325 19.000 0.150 0.000 0.818 116 A HN 0.383 nan 8.150 nan 0.000 0.458 117 K N -0.084 120.366 120.400 0.084 0.000 2.319 117 K HA 0.168 4.488 4.320 -0.000 0.000 0.277 117 K C -0.424 176.191 176.600 0.026 0.000 1.111 117 K CA 0.249 56.565 56.287 0.047 0.000 1.093 117 K CB -0.166 32.361 32.500 0.044 0.000 0.910 117 K HN 0.241 nan 8.250 nan 0.000 0.452 118 I N 4.867 125.455 120.570 0.031 0.000 3.004 118 I HA 0.050 4.220 4.170 -0.000 0.000 0.328 118 I C 0.086 176.227 176.117 0.040 0.000 1.296 118 I CA -0.088 61.226 61.300 0.024 0.000 1.005 118 I CB 0.211 38.230 38.000 0.032 0.000 1.928 118 I HN 0.556 nan 8.210 nan 0.000 0.545 119 L N 1.521 122.796 121.223 0.087 0.000 2.549 119 L HA -0.026 4.314 4.340 -0.000 0.000 0.229 119 L C 1.837 178.817 176.870 0.185 0.000 1.158 119 L CA 0.981 55.870 54.840 0.082 0.000 0.842 119 L CB -0.876 41.195 42.059 0.020 0.000 0.952 119 L HN 0.393 nan 8.230 nan 0.000 0.452 120 K N -0.467 120.057 120.400 0.208 0.000 2.487 120 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 120 K C 0.648 177.289 176.600 0.068 0.000 1.027 120 K CA 0.007 56.382 56.287 0.148 0.000 1.054 120 K CB 0.166 32.632 32.500 -0.056 0.000 0.824 120 K HN 0.080 nan 8.250 nan 0.000 0.510 121 S N 0.859 116.581 115.700 0.038 0.000 3.698 121 S HA -0.181 4.289 4.470 -0.000 0.000 0.338 121 S C -0.193 174.393 174.600 -0.023 0.000 1.089 121 S CA 0.554 58.737 58.200 -0.029 0.000 0.991 121 S CB -1.424 61.758 63.200 -0.030 0.000 0.909 121 S HN 0.568 nan 8.310 nan 0.000 0.485 122 H N 0.609 119.622 119.070 -0.095 0.000 2.499 122 H HA 0.365 4.921 4.556 -0.000 0.000 0.262 122 H C 0.727 176.013 175.328 -0.068 0.000 1.363 122 H CA 0.127 56.126 56.048 -0.082 0.000 1.072 122 H CB -0.063 29.634 29.762 -0.107 0.000 1.602 122 H HN 0.552 nan 8.280 nan 0.000 0.526 123 D N -1.089 119.189 120.400 -0.203 0.000 2.232 123 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 123 D C 1.322 177.539 176.300 -0.139 0.000 0.982 123 D CA 0.533 54.413 54.000 -0.199 0.000 0.892 123 D CB -0.716 39.895 40.800 -0.315 0.000 1.040 123 D HN 0.460 nan 8.370 nan 0.000 0.463 124 Y N 1.317 121.566 120.300 -0.085 0.000 2.738 124 Y HA -0.133 4.416 4.550 -0.000 0.000 0.293 124 Y C 1.843 177.683 175.900 -0.099 0.000 1.156 124 Y CA 0.753 58.810 58.100 -0.071 0.000 1.410 124 Y CB -0.529 37.902 38.460 -0.048 0.000 0.966 124 Y HN 0.222 nan 8.280 nan 0.000 0.568 125 T N -3.470 111.044 114.554 -0.067 0.000 3.081 125 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 125 T C 0.244 174.950 174.700 0.011 0.000 1.113 125 T CA 0.176 62.219 62.100 -0.096 0.000 1.082 125 T CB -0.608 68.040 68.868 -0.367 0.000 0.939 125 T HN 0.488 nan 8.240 nan 0.000 0.506 126 D N 1.908 122.329 120.400 0.034 0.000 4.393 126 D HA -0.268 4.372 4.640 -0.000 0.000 0.300 126 D C 0.565 176.913 176.300 0.079 0.000 2.390 126 D CA 1.086 55.125 54.000 0.065 0.000 1.054 126 D CB -0.452 40.391 40.800 0.072 0.000 1.107 126 D HN 0.292 nan 8.370 nan 0.000 1.279 127 K N -0.751 119.695 120.400 0.077 0.000 2.032 127 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 127 K C 1.788 178.443 176.600 0.091 0.000 1.048 127 K CA 1.652 57.988 56.287 0.081 0.000 0.927 127 K CB -0.253 32.282 32.500 0.060 0.000 0.712 127 K HN 0.241 nan 8.250 nan 0.000 0.441 128 K N 0.381 120.828 120.400 0.078 0.000 2.444 128 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 128 K C 1.927 178.592 176.600 0.109 0.000 1.045 128 K CA 1.199 57.534 56.287 0.080 0.000 0.934 128 K CB -0.109 32.428 32.500 0.062 0.000 0.756 128 K HN 0.100 nan 8.250 nan 0.000 0.477 129 S N -1.329 114.453 115.700 0.137 0.000 2.731 129 S HA 0.062 4.532 4.470 -0.000 0.000 0.244 129 S C 1.516 176.310 174.600 0.323 0.000 1.084 129 S CA 0.184 58.508 58.200 0.206 0.000 0.877 129 S CB -0.092 63.211 63.200 0.172 0.000 0.798 129 S HN 0.237 nan 8.310 nan 0.000 0.496 130 I N 1.406 122.142 120.570 0.276 0.000 2.233 130 I HA 0.184 4.354 4.170 -0.000 0.000 0.243 130 I C 2.116 178.389 176.117 0.260 0.000 1.093 130 I CA 1.684 63.184 61.300 0.334 0.000 1.380 130 I CB -1.127 37.045 38.000 0.287 0.000 1.067 130 I HN 0.155 nan 8.210 nan 0.000 0.413 131 E N 1.343 121.635 120.200 0.153 0.000 2.200 131 E HA -0.334 4.016 4.350 -0.000 0.000 0.211 131 E C 2.173 178.834 176.600 0.102 0.000 1.048 131 E CA 2.303 58.749 56.400 0.076 0.000 0.851 131 E CB -0.519 29.224 29.700 0.071 0.000 0.747 131 E HN 0.655 nan 8.360 nan 0.000 0.462 132 A N -0.384 122.557 122.820 0.200 0.000 1.859 132 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 132 A C 2.063 179.792 177.584 0.240 0.000 1.198 132 A CA 1.951 54.134 52.037 0.244 0.000 0.629 132 A CB -1.296 17.802 19.000 0.163 0.000 0.830 132 A HN 0.472 nan 8.150 nan 0.000 0.446 133 Y N 0.494 120.876 120.300 0.136 0.000 2.365 133 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 133 Y C 2.298 178.165 175.900 -0.055 0.000 1.162 133 Y CA 1.646 59.814 58.100 0.114 0.000 1.260 133 Y CB -0.371 38.218 38.460 0.215 0.000 0.976 133 Y HN 0.419 nan 8.280 nan 0.000 0.548 134 E N -0.265 119.864 120.200 -0.119 0.000 2.358 134 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 134 E C 1.918 178.401 176.600 -0.195 0.000 1.010 134 E CA 0.698 56.905 56.400 -0.323 0.000 0.856 134 E CB 0.009 29.433 29.700 -0.460 0.000 0.795 134 E HN 0.400 nan 8.360 nan 0.000 0.504 135 K N -0.726 119.551 120.400 -0.205 0.000 2.244 135 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 135 K C 0.783 177.107 176.600 -0.461 0.000 1.052 135 K CA 0.524 56.566 56.287 -0.408 0.000 0.980 135 K CB 0.224 32.317 32.500 -0.680 0.000 0.838 135 K HN 0.122 nan 8.250 nan 0.000 0.481 136 Y N -1.051 119.242 120.300 -0.013 0.000 2.462 136 Y HA 0.144 4.694 4.550 -0.000 0.000 0.253 136 Y C 2.049 177.965 175.900 0.027 0.000 1.095 136 Y CA -0.391 57.711 58.100 0.003 0.000 1.283 136 Y CB 0.175 38.618 38.460 -0.028 0.000 1.138 136 Y HN 0.139 nan 8.280 nan 0.000 0.522 137 C N -1.289 118.113 119.300 0.169 0.000 2.617 137 C HA 0.127 4.587 4.460 -0.000 0.000 0.297 137 C C 2.546 177.626 174.990 0.150 0.000 1.689 137 C CA -0.048 59.074 59.018 0.173 0.000 2.073 137 C CB -0.966 26.923 27.740 0.248 0.000 1.751 137 C HN 0.465 nan 8.230 nan 0.000 0.731 138 L N 3.408 124.733 121.223 0.171 0.000 2.058 138 L HA -0.143 4.197 4.340 -0.000 0.000 0.226 138 L C -0.814 176.108 176.870 0.085 0.000 1.089 138 L CA 3.023 57.953 54.840 0.151 0.000 0.799 138 L CB -1.616 40.481 42.059 0.065 0.000 0.900 138 L HN 0.330 nan 8.230 nan 0.000 0.442 139 P HA -0.171 nan 4.420 nan 0.000 0.229 139 P C 0.871 178.202 177.300 0.052 0.000 1.150 139 P CA 1.261 64.377 63.100 0.026 0.000 0.765 139 P CB 0.049 31.742 31.700 -0.011 0.000 0.783 140 K N -0.694 119.751 120.400 0.074 0.000 2.478 140 K HA 0.299 4.619 4.320 -0.000 0.000 0.205 140 K C 1.172 177.829 176.600 0.096 0.000 1.033 140 K CA 0.047 56.384 56.287 0.082 0.000 1.091 140 K CB -0.280 32.269 32.500 0.081 0.000 0.844 140 K HN 0.063 nan 8.250 nan 0.000 0.507 141 L N -0.160 121.123 121.223 0.100 0.000 3.039 141 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 141 L C -0.381 176.559 176.870 0.116 0.000 1.169 141 L CA -0.409 54.493 54.840 0.103 0.000 0.986 141 L CB 1.429 43.544 42.059 0.092 0.000 1.377 141 L HN -0.058 nan 8.230 nan 0.000 0.575 142 V N -2.074 117.901 119.914 0.103 0.000 2.638 142 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 142 V C -1.480 174.657 176.094 0.072 0.000 1.052 142 V CA -0.500 61.852 62.300 0.087 0.000 0.885 142 V CB 1.775 33.636 31.823 0.064 0.000 0.999 142 V HN 0.246 nan 8.190 nan 0.000 0.424 143 D N 1.810 122.243 120.400 0.056 0.000 2.798 143 D HA 0.388 5.028 4.640 -0.000 0.000 0.308 143 D C 0.416 176.701 176.300 -0.025 0.000 1.187 143 D CA -0.636 53.381 54.000 0.027 0.000 1.033 143 D CB 1.011 41.846 40.800 0.060 0.000 1.445 143 D HN 0.427 nan 8.370 nan 0.000 0.550 144 E N -1.042 119.139 120.200 -0.031 0.000 2.393 144 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 144 E C 0.099 176.641 176.600 -0.096 0.000 1.025 144 E CA 0.775 57.144 56.400 -0.051 0.000 0.856 144 E CB 0.041 29.718 29.700 -0.038 0.000 0.771 144 E HN 0.093 nan 8.360 nan 0.000 0.526 145 R N 0.965 121.370 120.500 -0.157 0.000 3.559 145 R HA 0.141 4.481 4.340 -0.000 0.000 0.273 145 R C -0.215 175.930 176.300 -0.258 0.000 1.423 145 R CA -0.265 55.675 56.100 -0.267 0.000 1.581 145 R CB -0.524 29.482 30.300 -0.491 0.000 1.338 145 R HN 0.095 nan 8.270 nan 0.000 0.667 146 N N 0.689 119.300 118.700 -0.149 0.000 2.657 146 N HA -0.228 4.512 4.740 -0.000 0.000 0.201 146 N C 0.761 176.182 175.510 -0.148 0.000 1.103 146 N CA 1.262 54.245 53.050 -0.113 0.000 0.942 146 N CB -0.010 38.425 38.487 -0.086 0.000 0.958 146 N HN 0.461 nan 8.380 nan 0.000 0.452 147 D N -0.717 119.564 120.400 -0.198 0.000 2.142 147 D HA 0.045 4.685 4.640 -0.000 0.000 0.293 147 D C -0.255 176.016 176.300 -0.048 0.000 1.133 147 D CA -0.181 53.703 54.000 -0.195 0.000 1.023 147 D CB -0.070 40.640 40.800 -0.149 0.000 1.111 147 D HN 0.233 nan 8.370 nan 0.000 0.424 148 Y N -0.582 119.682 120.300 -0.060 0.000 2.945 148 Y HA -0.297 4.253 4.550 -0.000 0.000 0.161 148 Y C -0.461 175.440 175.900 0.000 0.000 1.672 148 Y CA -0.741 57.370 58.100 0.018 0.000 0.920 148 Y CB -1.439 37.031 38.460 0.017 0.000 1.489 148 Y HN 0.203 nan 8.280 nan 0.000 0.354 149 Y N 0.144 120.549 120.300 0.174 0.000 2.683 149 Y HA 0.194 4.744 4.550 -0.000 0.000 0.340 149 Y C 0.695 176.609 175.900 0.024 0.000 1.245 149 Y CA -0.015 58.135 58.100 0.085 0.000 1.485 149 Y CB 0.482 38.989 38.460 0.078 0.000 1.328 149 Y HN 0.091 nan 8.280 nan 0.000 0.603 150 V N 3.176 123.167 119.914 0.128 0.000 2.378 150 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 150 V C -0.067 175.936 176.094 -0.152 0.000 1.016 150 V CA -1.259 61.025 62.300 -0.026 0.000 0.840 150 V CB 1.028 32.823 31.823 -0.047 0.000 0.994 150 V HN 0.874 nan 8.190 nan 0.000 0.431 151 A N 5.062 127.668 122.820 -0.356 0.000 2.362 151 A HA 0.682 5.002 4.320 -0.000 0.000 0.276 151 A C -0.350 176.818 177.584 -0.693 0.000 1.153 151 A CA -0.241 51.453 52.037 -0.571 0.000 0.813 151 A CB 0.566 18.991 19.000 -0.958 0.000 1.081 151 A HN 0.715 nan 8.150 nan 0.000 0.507 152 V N 3.072 122.699 119.914 -0.480 0.000 2.407 152 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 152 V C -0.243 175.619 176.094 -0.388 0.000 1.018 152 V CA -0.532 61.492 62.300 -0.459 0.000 0.842 152 V CB 0.809 32.386 31.823 -0.409 0.000 0.996 152 V HN 1.059 nan 8.190 nan 0.000 0.426 153 C N 4.063 123.130 119.300 -0.388 0.000 2.529 153 C HA 0.823 5.283 4.460 -0.000 0.000 0.329 153 C C 0.195 175.034 174.990 -0.251 0.000 1.194 153 C CA -0.856 58.000 59.018 -0.269 0.000 1.779 153 C CB 1.545 29.140 27.740 -0.242 0.000 2.322 153 C HN 0.569 nan 8.230 nan 0.000 0.500 154 V N 2.579 122.394 119.914 -0.166 0.000 2.467 154 V HA 0.166 4.286 4.120 -0.000 0.000 0.260 154 V C -0.529 175.515 176.094 -0.083 0.000 0.963 154 V CA -0.112 62.108 62.300 -0.132 0.000 0.856 154 V CB 0.585 32.359 31.823 -0.082 0.000 1.087 154 V HN 0.718 nan 8.190 nan 0.000 0.467 155 L N 4.527 125.645 121.223 -0.176 0.000 2.742 155 L HA 0.121 4.461 4.340 -0.000 0.000 0.275 155 L C 0.883 177.701 176.870 -0.087 0.000 1.141 155 L CA 0.971 55.638 54.840 -0.289 0.000 0.987 155 L CB -0.459 41.296 42.059 -0.506 0.000 1.319 155 L HN 0.470 nan 8.230 nan 0.000 0.478 156 K N 5.992 126.408 120.400 0.027 0.000 2.118 156 K HA 0.376 4.696 4.320 -0.000 0.000 0.264 156 K C -2.187 174.508 176.600 0.158 0.000 1.000 156 K CA -1.765 54.586 56.287 0.106 0.000 0.929 156 K CB 0.321 32.897 32.500 0.128 0.000 1.021 156 K HN 0.299 nan 8.250 nan 0.000 0.463 157 P HA -0.104 nan 4.420 nan 0.000 0.266 157 P C 0.446 177.840 177.300 0.156 0.000 1.195 157 P CA 0.686 63.869 63.100 0.138 0.000 0.768 157 P CB 0.704 32.469 31.700 0.108 0.000 0.838 158 G N 2.058 110.896 108.800 0.063 0.000 2.336 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.194 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.194 158 G C 0.611 175.223 174.900 -0.479 0.000 0.999 158 G CA -0.001 45.028 45.100 -0.118 0.000 0.669 158 G HN 0.429 nan 8.290 nan 0.000 0.482 159 F N 2.165 121.905 119.950 -0.349 0.000 2.250 159 F HA 0.054 4.581 4.527 -0.000 0.000 0.301 159 F C 2.361 178.059 175.800 -0.170 0.000 1.077 159 F CA 2.188 60.038 58.000 -0.250 0.000 1.348 159 F CB 0.255 39.242 39.000 -0.022 0.000 1.040 159 F HN 0.204 nan 8.300 nan 0.000 0.509 160 E N 0.080 120.236 120.200 -0.074 0.000 2.107 160 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 160 E C 0.442 176.955 176.600 -0.145 0.000 0.982 160 E CA 0.305 56.654 56.400 -0.085 0.000 0.809 160 E CB -0.841 28.857 29.700 -0.003 0.000 0.756 160 E HN 0.349 nan 8.360 nan 0.000 0.459 161 N N 1.569 120.169 118.700 -0.167 0.000 2.292 161 N HA 0.033 4.773 4.740 -0.000 0.000 0.258 161 N C 0.820 176.247 175.510 -0.138 0.000 1.261 161 N CA 1.463 54.436 53.050 -0.128 0.000 0.845 161 N CB 0.102 38.521 38.487 -0.113 0.000 1.064 161 N HN 0.200 nan 8.380 nan 0.000 0.471 162 G N 1.187 109.938 108.800 -0.083 0.000 2.915 162 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.337 162 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.337 162 G C 0.080 174.918 174.900 -0.102 0.000 1.477 162 G CA -0.029 45.026 45.100 -0.075 0.000 0.916 162 G HN 0.565 nan 8.290 nan 0.000 0.550 163 S N -0.035 115.615 115.700 -0.083 0.000 2.393 163 S HA 0.492 4.962 4.470 -0.000 0.000 0.255 163 S C 0.964 175.492 174.600 -0.120 0.000 1.210 163 S CA 0.195 58.343 58.200 -0.086 0.000 1.013 163 S CB -0.020 63.147 63.200 -0.055 0.000 1.055 163 S HN 1.338 nan 8.310 nan 0.000 0.483 164 N N 0.915 119.560 118.700 -0.092 0.000 2.648 164 N HA -0.141 4.599 4.740 -0.000 0.000 0.265 164 N C 0.047 175.453 175.510 -0.173 0.000 1.100 164 N CA 0.039 53.034 53.050 -0.092 0.000 0.715 164 N CB -0.454 37.990 38.487 -0.070 0.000 0.881 164 N HN 0.449 nan 8.380 nan 0.000 0.548 165 Q N -0.683 119.034 119.800 -0.139 0.000 2.396 165 Q HA 0.111 4.451 4.340 -0.000 0.000 0.209 165 Q C 0.823 176.878 176.000 0.092 0.000 0.906 165 Q CA 0.461 56.170 55.803 -0.156 0.000 0.927 165 Q CB 0.683 29.394 28.738 -0.045 0.000 1.069 165 Q HN 0.346 nan 8.270 nan 0.000 0.523 166 V N 2.319 122.272 119.914 0.065 0.000 2.637 166 V HA 0.060 4.180 4.120 -0.000 0.000 0.296 166 V C 0.439 176.601 176.094 0.112 0.000 1.046 166 V CA 0.219 62.582 62.300 0.105 0.000 1.066 166 V CB 0.532 32.386 31.823 0.051 0.000 0.968 166 V HN 0.144 nan 8.190 nan 0.000 0.483 167 L N 3.602 124.907 121.223 0.137 0.000 2.334 167 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 167 L C 0.027 176.862 176.870 -0.059 0.000 1.018 167 L CA -0.125 54.709 54.840 -0.011 0.000 0.811 167 L CB 2.130 44.169 42.059 -0.033 0.000 1.271 167 L HN 0.696 nan 8.230 nan 0.000 0.443 168 S N 1.208 116.722 115.700 -0.310 0.000 2.677 168 S HA 0.602 5.072 4.470 -0.000 0.000 0.283 168 S C -1.321 173.010 174.600 -0.447 0.000 1.159 168 S CA -0.522 57.557 58.200 -0.201 0.000 1.001 168 S CB 0.487 63.631 63.200 -0.093 0.000 1.032 168 S HN 0.282 nan 8.310 nan 0.000 0.487 169 F N 2.809 122.711 119.950 -0.080 0.000 2.411 169 F HA 0.467 4.994 4.527 -0.000 0.000 0.352 169 F C 0.581 176.374 175.800 -0.012 0.000 1.123 169 F CA -0.693 57.231 58.000 -0.126 0.000 1.044 169 F CB 1.482 40.366 39.000 -0.192 0.000 1.135 169 F HN 0.632 nan 8.300 nan 0.000 0.461 170 E N 4.615 124.887 120.200 0.120 0.000 2.146 170 E HA 0.362 4.712 4.350 -0.000 0.000 0.282 170 E C -1.557 175.215 176.600 0.287 0.000 0.989 170 E CA -0.531 55.979 56.400 0.183 0.000 0.799 170 E CB 0.796 30.539 29.700 0.071 0.000 1.088 170 E HN 0.554 nan 8.360 nan 0.000 0.397 171 Y N 1.837 122.154 120.300 0.028 0.000 2.625 171 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 171 Y C -1.355 174.550 175.900 0.008 0.000 1.123 171 Y CA -1.827 56.283 58.100 0.016 0.000 1.046 171 Y CB 0.811 39.278 38.460 0.012 0.000 1.299 171 Y HN 0.256 nan 8.280 nan 0.000 0.464 172 N N 3.181 121.831 118.700 -0.083 0.000 2.546 172 N HA 0.328 5.068 4.740 -0.000 0.000 0.238 172 N C -2.986 172.419 175.510 -0.174 0.000 0.984 172 N CA -1.462 51.487 53.050 -0.168 0.000 0.935 172 N CB 1.460 39.914 38.487 -0.054 0.000 1.122 172 N HN 0.395 nan 8.380 nan 0.000 0.510 173 P HA 0.110 nan 4.420 nan 0.000 0.264 173 P C -0.054 177.241 177.300 -0.009 0.000 1.193 173 P CA 0.300 63.316 63.100 -0.140 0.000 0.763 173 P CB 0.710 32.296 31.700 -0.191 0.000 0.810 174 I N 2.357 122.978 120.570 0.085 0.000 2.336 174 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 174 I C 1.351 177.528 176.117 0.099 0.000 0.991 174 I CA -0.170 61.193 61.300 0.105 0.000 1.227 174 I CB 0.968 39.076 38.000 0.181 0.000 1.366 174 I HN 0.644 nan 8.210 nan 0.000 0.466 175 G N 4.774 113.614 108.800 0.066 0.000 2.162 175 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.260 175 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.260 175 G C 0.418 175.346 174.900 0.047 0.000 0.976 175 G CA 0.453 45.587 45.100 0.056 0.000 0.655 175 G HN 0.964 nan 8.290 nan 0.000 0.533 176 N N -2.219 116.502 118.700 0.035 0.000 2.882 176 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 176 N C 0.086 175.618 175.510 0.036 0.000 1.079 176 N CA 1.125 54.188 53.050 0.023 0.000 0.800 176 N CB -0.503 37.996 38.487 0.020 0.000 1.124 176 N HN 0.513 nan 8.380 nan 0.000 0.557 177 K N 0.891 121.329 120.400 0.063 0.000 2.110 177 K HA 0.669 4.989 4.320 -0.000 0.000 0.263 177 K C -0.333 176.310 176.600 0.071 0.000 0.975 177 K CA -0.464 55.872 56.287 0.081 0.000 0.895 177 K CB 1.913 34.502 32.500 0.147 0.000 1.060 177 K HN 0.020 nan 8.250 nan 0.000 0.448 178 V N 3.532 123.475 119.914 0.049 0.000 2.525 178 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 178 V C -0.928 175.152 176.094 -0.023 0.000 1.034 178 V CA -0.800 61.526 62.300 0.044 0.000 0.863 178 V CB 1.461 33.304 31.823 0.033 0.000 0.999 178 V HN 0.515 nan 8.190 nan 0.000 0.423 179 I N 5.099 125.628 120.570 -0.069 0.000 2.442 179 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 179 I C 0.191 176.171 176.117 -0.228 0.000 1.081 179 I CA -0.211 60.983 61.300 -0.177 0.000 1.197 179 I CB 1.377 39.209 38.000 -0.279 0.000 1.394 179 I HN 0.363 nan 8.210 nan 0.000 0.488 180 V N 8.436 128.180 119.914 -0.282 0.000 2.420 180 V HA 0.079 4.199 4.120 -0.000 0.000 0.274 180 V C -1.551 174.219 176.094 -0.539 0.000 1.003 180 V CA -1.025 61.009 62.300 -0.442 0.000 1.092 180 V CB -0.217 31.241 31.823 -0.608 0.000 1.002 180 V HN 0.544 nan 8.190 nan 0.000 0.473 181 P HA 0.039 nan 4.420 nan 0.000 0.258 181 P C 0.089 177.490 177.300 0.169 0.000 1.563 181 P CA 0.258 63.296 63.100 -0.104 0.000 1.241 181 P CB 0.102 31.707 31.700 -0.159 0.000 1.811 182 F N 1.253 121.252 119.950 0.082 0.000 2.656 182 F HA 0.247 4.774 4.527 -0.000 0.000 0.291 182 F C 1.825 177.716 175.800 0.151 0.000 1.122 182 F CA -1.293 56.794 58.000 0.144 0.000 1.427 182 F CB -1.226 37.971 39.000 0.329 0.000 1.125 182 F HN 0.176 nan 8.300 nan 0.000 0.583 183 A N 1.111 124.138 122.820 0.344 0.000 2.603 183 A HA 0.004 4.324 4.320 -0.000 0.000 0.235 183 A C 0.364 178.061 177.584 0.188 0.000 1.035 183 A CA 0.545 52.738 52.037 0.261 0.000 0.755 183 A CB -0.461 18.636 19.000 0.162 0.000 0.954 183 A HN 0.524 nan 8.150 nan 0.000 0.511 184 H N 0.618 119.638 119.070 -0.083 0.000 3.065 184 H HA 0.363 4.919 4.556 -0.000 0.000 0.279 184 H C -0.603 174.719 175.328 -0.010 0.000 1.594 184 H CA -0.918 55.086 56.048 -0.075 0.000 1.547 184 H CB 0.909 30.589 29.762 -0.137 0.000 1.771 184 H HN 0.724 nan 8.280 nan 0.000 0.871 185 E N 1.473 121.814 120.200 0.234 0.000 1.998 185 E HA 0.175 4.525 4.350 -0.000 0.000 0.257 185 E C -0.326 176.440 176.600 0.276 0.000 1.038 185 E CA -0.315 56.197 56.400 0.185 0.000 0.869 185 E CB 0.105 29.860 29.700 0.092 0.000 1.135 185 E HN 0.253 nan 8.360 nan 0.000 0.430 186 I N 3.887 124.621 120.570 0.273 0.000 3.321 186 I HA -0.339 3.831 4.170 -0.000 0.000 0.308 186 I C 0.333 176.682 176.117 0.388 0.000 1.069 186 I CA 0.824 62.349 61.300 0.374 0.000 2.066 186 I CB -0.669 37.491 38.000 0.266 0.000 1.064 186 I HN 0.518 nan 8.210 nan 0.000 0.402 187 N N 4.339 123.234 118.700 0.325 0.000 2.362 187 N HA 0.276 5.016 4.740 -0.000 0.000 0.299 187 N C 0.166 175.691 175.510 0.025 0.000 1.170 187 N CA -0.875 52.213 53.050 0.063 0.000 0.825 187 N CB 1.029 39.452 38.487 -0.107 0.000 1.299 187 N HN 0.314 nan 8.380 nan 0.000 0.502 188 D N -0.426 119.978 120.400 0.007 0.000 2.104 188 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 188 D C 1.601 177.875 176.300 -0.043 0.000 0.994 188 D CA 2.388 56.398 54.000 0.018 0.000 0.830 188 D CB -0.617 40.191 40.800 0.014 0.000 0.959 188 D HN 0.822 nan 8.370 nan 0.000 0.452 189 T N -0.978 113.516 114.554 -0.099 0.000 2.592 189 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 189 T C 1.775 176.392 174.700 -0.138 0.000 1.060 189 T CA 3.449 65.476 62.100 -0.122 0.000 1.167 189 T CB -0.365 68.407 68.868 -0.159 0.000 0.863 189 T HN 0.388 nan 8.240 nan 0.000 0.431 190 G N 0.034 108.695 108.800 -0.233 0.000 2.229 190 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.189 190 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.189 190 G C -0.351 174.371 174.900 -0.297 0.000 1.000 190 G CA 0.022 45.008 45.100 -0.191 0.000 0.663 190 G HN 0.723 nan 8.290 nan 0.000 0.493 191 L N 0.569 121.521 121.223 -0.452 0.000 2.342 191 L HA 0.864 5.204 4.340 -0.000 0.000 0.271 191 L C -0.737 175.741 176.870 -0.652 0.000 1.008 191 L CA -1.753 52.861 54.840 -0.376 0.000 0.818 191 L CB 1.561 43.515 42.059 -0.175 0.000 1.296 191 L HN 0.142 nan 8.230 nan 0.000 0.427 192 Y N 0.590 120.853 120.300 -0.062 0.000 2.409 192 Y HA 0.503 5.053 4.550 -0.000 0.000 0.343 192 Y C -0.141 175.761 175.900 0.003 0.000 0.973 192 Y CA -0.768 57.246 58.100 -0.143 0.000 1.064 192 Y CB 1.812 40.011 38.460 -0.434 0.000 1.207 192 Y HN 0.496 nan 8.280 nan 0.000 0.452 193 E N 2.349 122.635 120.200 0.144 0.000 2.156 193 E HA 0.344 4.694 4.350 -0.000 0.000 0.279 193 E C -1.757 175.007 176.600 0.274 0.000 0.965 193 E CA -0.603 55.915 56.400 0.197 0.000 0.789 193 E CB 0.745 30.504 29.700 0.098 0.000 1.098 193 E HN 0.567 nan 8.360 nan 0.000 0.397 194 Y N 2.550 122.944 120.300 0.157 0.000 2.361 194 Y HA 0.348 4.898 4.550 -0.000 0.000 0.332 194 Y C -0.228 175.706 175.900 0.058 0.000 1.101 194 Y CA -0.718 57.473 58.100 0.152 0.000 1.137 194 Y CB 1.612 40.140 38.460 0.113 0.000 1.207 194 Y HN 0.482 nan 8.280 nan 0.000 0.463 195 D N 2.090 122.571 120.400 0.134 0.000 2.337 195 D HA 0.440 5.080 4.640 -0.000 0.000 0.238 195 D C -1.893 174.406 176.300 -0.000 0.000 1.331 195 D CA -0.043 54.024 54.000 0.112 0.000 0.967 195 D CB 0.811 41.681 40.800 0.116 0.000 1.382 195 D HN 0.350 nan 8.370 nan 0.000 0.549 196 V N 2.790 122.663 119.914 -0.067 0.000 3.167 196 V HA 0.666 4.786 4.120 -0.000 0.000 0.293 196 V C -1.649 174.321 176.094 -0.207 0.000 1.379 196 V CA -0.469 61.733 62.300 -0.162 0.000 1.019 196 V CB 2.263 33.940 31.823 -0.244 0.000 1.115 196 V HN 0.197 nan 8.190 nan 0.000 0.442 197 V N 4.199 124.018 119.914 -0.159 0.000 2.709 197 V HA 1.009 5.129 4.120 -0.000 0.000 0.308 197 V C 0.075 176.155 176.094 -0.023 0.000 1.062 197 V CA 0.097 62.322 62.300 -0.126 0.000 0.901 197 V CB 1.560 33.313 31.823 -0.117 0.000 1.003 197 V HN 1.381 nan 8.190 nan 0.000 0.425 198 A N 3.330 126.186 122.820 0.060 0.000 2.498 198 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 198 A C -1.868 175.811 177.584 0.159 0.000 1.075 198 A CA -0.605 51.509 52.037 0.127 0.000 0.714 198 A CB 1.780 20.922 19.000 0.236 0.000 1.299 198 A HN 1.103 nan 8.150 nan 0.000 0.407 199 Y N 1.715 121.994 120.300 -0.036 0.000 2.445 199 Y HA 0.499 5.049 4.550 -0.000 0.000 0.332 199 Y C -0.728 175.100 175.900 -0.120 0.000 1.037 199 Y CA -0.748 57.281 58.100 -0.117 0.000 1.296 199 Y CB 1.553 39.953 38.460 -0.099 0.000 1.099 199 Y HN 0.982 nan 8.280 nan 0.000 0.496 200 V N 3.017 122.678 119.914 -0.422 0.000 2.628 200 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 200 V C -1.149 174.632 176.094 -0.522 0.000 1.045 200 V CA -0.342 61.757 62.300 -0.336 0.000 0.905 200 V CB 1.826 33.558 31.823 -0.153 0.000 0.997 200 V HN 0.748 nan 8.190 nan 0.000 0.436 201 D N 1.483 121.657 120.400 -0.377 0.000 2.566 201 D HA 0.561 5.201 4.640 -0.000 0.000 0.254 201 D C -0.057 176.151 176.300 -0.153 0.000 1.090 201 D CA -0.300 53.497 54.000 -0.339 0.000 1.034 201 D CB 1.398 41.995 40.800 -0.339 0.000 1.434 201 D HN 1.085 nan 8.370 nan 0.000 0.509 202 S N -1.964 113.670 115.700 -0.110 0.000 3.706 202 S HA 0.020 4.490 4.470 -0.000 0.000 0.363 202 S C -0.037 174.566 174.600 0.004 0.000 0.999 202 S CA 0.609 58.787 58.200 -0.037 0.000 1.143 202 S CB -2.380 60.799 63.200 -0.035 0.000 0.902 202 S HN 1.294 nan 8.310 nan 0.000 0.476 203 V N -1.985 117.955 119.914 0.044 0.000 2.925 203 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 203 V C -0.442 175.815 176.094 0.271 0.000 1.104 203 V CA -1.143 61.229 62.300 0.120 0.000 0.954 203 V CB 2.188 34.082 31.823 0.118 0.000 1.022 203 V HN 0.188 nan 8.190 nan 0.000 0.427 204 Q N 1.981 121.911 119.800 0.216 0.000 2.243 204 Q HA 0.507 4.847 4.340 -0.000 0.000 0.252 204 Q C -0.653 175.435 176.000 0.146 0.000 0.909 204 Q CA -0.542 55.388 55.803 0.211 0.000 0.922 204 Q CB 1.165 29.954 28.738 0.086 0.000 1.215 204 Q HN 0.787 nan 8.270 nan 0.000 0.427 205 F N 2.485 122.247 119.950 -0.312 0.000 2.682 205 F HA 0.112 4.639 4.527 -0.000 0.000 0.328 205 F C 0.293 175.887 175.800 -0.343 0.000 1.207 205 F CA 1.480 59.173 58.000 -0.512 0.000 1.379 205 F CB 0.588 39.046 39.000 -0.902 0.000 1.100 205 F HN 0.783 nan 8.300 nan 0.000 0.621 206 D N 1.486 120.973 120.400 -1.522 0.000 3.443 206 D HA 0.157 4.797 4.640 -0.000 0.000 0.243 206 D C 0.751 176.071 176.300 -1.634 0.000 1.446 206 D CA 0.502 53.743 54.000 -1.264 0.000 0.880 206 D CB -0.555 39.682 40.800 -0.938 0.000 1.470 206 D HN 0.642 nan 8.370 nan 0.000 0.658 207 G N 0.778 108.746 108.800 -1.386 0.000 2.517 207 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 207 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 207 G C 1.358 176.048 174.900 -0.351 0.000 1.109 207 G CA 0.987 45.719 45.100 -0.614 0.000 0.746 207 G HN 0.401 nan 8.290 nan 0.000 0.576 208 E N -0.204 119.786 120.200 -0.350 0.000 2.070 208 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 208 E C 2.457 178.940 176.600 -0.194 0.000 1.004 208 E CA 1.509 57.787 56.400 -0.204 0.000 0.805 208 E CB -0.246 29.345 29.700 -0.182 0.000 0.744 208 E HN 0.679 nan 8.360 nan 0.000 0.451 209 Q N -1.347 118.250 119.800 -0.338 0.000 2.331 209 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 209 Q C 1.240 177.197 176.000 -0.071 0.000 0.944 209 Q CA 0.529 56.215 55.803 -0.195 0.000 0.892 209 Q CB 0.073 28.674 28.738 -0.229 0.000 0.983 209 Q HN 0.218 nan 8.270 nan 0.000 0.482 210 F N 1.198 120.936 119.950 -0.355 0.000 2.293 210 F HA 0.056 4.583 4.527 -0.000 0.000 0.297 210 F C 1.910 177.631 175.800 -0.131 0.000 1.089 210 F CA 0.630 58.305 58.000 -0.542 0.000 1.377 210 F CB -0.406 38.161 39.000 -0.721 0.000 1.051 210 F HN 0.150 nan 8.300 nan 0.000 0.511 211 E N 0.176 120.460 120.200 0.139 0.000 2.072 211 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 211 E C 2.143 178.790 176.600 0.079 0.000 0.985 211 E CA 0.996 57.502 56.400 0.176 0.000 0.801 211 E CB -0.321 29.488 29.700 0.181 0.000 0.750 211 E HN 0.412 nan 8.360 nan 0.000 0.452 212 E N 0.727 120.969 120.200 0.069 0.000 2.085 212 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 212 E C 1.802 178.445 176.600 0.072 0.000 0.994 212 E CA 0.940 57.368 56.400 0.047 0.000 0.801 212 E CB -0.108 29.620 29.700 0.046 0.000 0.743 212 E HN 0.160 nan 8.360 nan 0.000 0.453 213 F N 0.903 120.882 119.950 0.048 0.000 2.037 213 F HA -0.171 4.356 4.527 -0.000 0.000 0.291 213 F C 2.545 178.394 175.800 0.082 0.000 1.137 213 F CA 1.438 59.499 58.000 0.102 0.000 1.178 213 F CB -0.532 38.622 39.000 0.257 0.000 0.995 213 F HN -0.169 nan 8.300 nan 0.000 0.472 214 V N 0.240 120.426 119.914 0.453 0.000 2.277 214 V HA -0.427 3.693 4.120 -0.000 0.000 0.253 214 V C 2.306 178.396 176.094 -0.007 0.000 1.067 214 V CA 2.405 64.882 62.300 0.295 0.000 1.047 214 V CB -1.010 31.035 31.823 0.369 0.000 0.649 214 V HN 0.433 nan 8.190 nan 0.000 0.447 215 Q N 0.258 119.957 119.800 -0.168 0.000 2.112 215 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 215 Q C 1.930 177.824 176.000 -0.177 0.000 0.987 215 Q CA 1.911 57.524 55.803 -0.317 0.000 0.858 215 Q CB -0.186 28.374 28.738 -0.296 0.000 0.905 215 Q HN 0.793 nan 8.270 nan 0.000 0.420 216 S N -0.503 115.112 115.700 -0.141 0.000 2.768 216 S HA 0.227 4.697 4.470 -0.000 0.000 0.246 216 S C 0.008 174.524 174.600 -0.140 0.000 1.006 216 S CA -0.418 57.695 58.200 -0.145 0.000 1.075 216 S CB -0.261 62.830 63.200 -0.183 0.000 0.786 216 S HN 0.155 nan 8.310 nan 0.000 0.468 217 L N 1.850 123.018 121.223 -0.092 0.000 2.307 217 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 217 L C -0.441 176.406 176.870 -0.037 0.000 1.023 217 L CA -0.914 53.891 54.840 -0.058 0.000 0.810 217 L CB 1.482 43.544 42.059 0.004 0.000 1.231 217 L HN 0.246 nan 8.230 nan 0.000 0.423 218 I N 4.839 125.386 120.570 -0.038 0.000 2.328 218 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 218 I C 0.363 176.447 176.117 -0.054 0.000 1.012 218 I CA -0.312 60.964 61.300 -0.042 0.000 1.195 218 I CB 1.211 39.183 38.000 -0.045 0.000 1.350 218 I HN 0.468 nan 8.210 nan 0.000 0.464 219 L N 7.481 128.669 121.223 -0.058 0.000 2.472 219 L HA 0.292 4.632 4.340 -0.000 0.000 0.260 219 L C -1.829 174.886 176.870 -0.258 0.000 1.209 219 L CA -1.425 53.347 54.840 -0.113 0.000 0.817 219 L CB -0.051 41.978 42.059 -0.050 0.000 1.106 219 L HN 0.311 nan 8.230 nan 0.000 0.479 220 P HA 0.099 nan 4.420 nan 0.000 0.274 220 P C -0.926 175.915 177.300 -0.766 0.000 1.246 220 P CA -0.336 62.362 63.100 -0.670 0.000 0.795 220 P CB 0.950 32.072 31.700 -0.964 0.000 1.006 221 S N -0.248 115.050 115.700 -0.670 0.000 2.578 221 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 221 S C 0.932 175.049 174.600 -0.805 0.000 1.195 221 S CA -0.136 57.678 58.200 -0.642 0.000 1.050 221 S CB 0.254 63.109 63.200 -0.575 0.000 1.012 221 S HN 0.429 nan 8.310 nan 0.000 0.511 222 S N 2.873 118.294 115.700 -0.464 0.000 2.540 222 S HA 0.270 4.739 4.470 -0.000 0.000 0.218 222 S C -0.146 174.261 174.600 -0.322 0.000 0.977 222 S CA -0.357 57.666 58.200 -0.295 0.000 0.918 222 S CB -0.790 62.380 63.200 -0.050 0.000 0.806 222 S HN 0.828 nan 8.310 nan 0.000 0.496 223 F N 1.316 121.192 119.950 -0.123 0.000 2.576 223 F HA -0.082 4.445 4.527 -0.000 0.000 0.316 223 F C 0.097 175.776 175.800 -0.202 0.000 1.063 223 F CA 0.250 58.169 58.000 -0.134 0.000 1.093 223 F CB -1.948 36.990 39.000 -0.104 0.000 1.399 223 F HN 0.272 nan 8.300 nan 0.000 0.819 224 K N 0.991 121.348 120.400 -0.072 0.000 2.606 224 K HA 0.211 4.531 4.320 -0.000 0.000 0.259 224 K C 0.622 177.170 176.600 -0.088 0.000 1.001 224 K CA -0.648 55.540 56.287 -0.166 0.000 0.881 224 K CB 1.406 33.645 32.500 -0.435 0.000 1.288 224 K HN 0.231 nan 8.250 nan 0.000 0.452 225 N N 0.431 119.101 118.700 -0.050 0.000 2.137 225 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 225 N C 1.133 176.638 175.510 -0.007 0.000 1.017 225 N CA 1.760 54.798 53.050 -0.020 0.000 0.859 225 N CB 0.106 38.583 38.487 -0.017 0.000 1.002 225 N HN 0.498 nan 8.380 nan 0.000 0.428 226 S N 0.767 116.459 115.700 -0.013 0.000 2.603 226 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 226 S C 0.475 175.125 174.600 0.083 0.000 0.972 226 S CA -0.107 58.111 58.200 0.030 0.000 0.935 226 S CB -0.566 62.656 63.200 0.036 0.000 0.769 226 S HN 0.455 nan 8.310 nan 0.000 0.536 227 E N 1.603 121.845 120.200 0.069 0.000 2.324 227 E HA 0.333 4.683 4.350 -0.000 0.000 0.271 227 E C -0.757 175.914 176.600 0.119 0.000 1.028 227 E CA -0.409 56.082 56.400 0.152 0.000 0.890 227 E CB 0.410 30.181 29.700 0.118 0.000 1.004 227 E HN 0.258 nan 8.360 nan 0.000 0.431 228 K N 2.502 122.989 120.400 0.145 0.000 2.371 228 K HA 0.365 4.685 4.320 -0.000 0.000 0.251 228 K C -1.281 175.389 176.600 0.118 0.000 0.934 228 K CA -1.033 55.315 56.287 0.103 0.000 0.798 228 K CB 2.507 35.059 32.500 0.086 0.000 1.204 228 K HN 0.326 nan 8.250 nan 0.000 0.427 229 V N 4.581 124.551 119.914 0.093 0.000 2.259 229 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 229 V C -0.472 175.684 176.094 0.104 0.000 1.051 229 V CA -0.750 61.616 62.300 0.110 0.000 0.830 229 V CB -0.104 31.766 31.823 0.079 0.000 1.080 229 V HN 0.532 nan 8.190 nan 0.000 0.467 230 L N 4.269 125.567 121.223 0.124 0.000 2.436 230 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 230 L C -0.278 176.640 176.870 0.081 0.000 1.168 230 L CA 0.008 54.866 54.840 0.029 0.000 0.815 230 L CB 0.089 42.093 42.059 -0.091 0.000 1.109 230 L HN 0.588 nan 8.230 nan 0.000 0.462 231 Y N 1.583 121.745 120.300 -0.229 0.000 2.377 231 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 231 Y C -1.263 174.404 175.900 -0.389 0.000 1.011 231 Y CA -1.337 56.670 58.100 -0.155 0.000 1.093 231 Y CB 0.881 39.298 38.460 -0.072 0.000 1.201 231 Y HN 0.415 nan 8.280 nan 0.000 0.455 232 Y N 3.037 123.066 120.300 -0.452 0.000 2.562 232 Y HA 0.435 4.985 4.550 -0.000 0.000 0.343 232 Y C -0.194 175.358 175.900 -0.580 0.000 1.025 232 Y CA -1.356 56.382 58.100 -0.604 0.000 1.082 232 Y CB 1.903 39.955 38.460 -0.681 0.000 1.264 232 Y HN 0.672 nan 8.280 nan 0.000 0.478 233 N N 0.693 119.289 118.700 -0.173 0.000 2.732 233 N HA 0.153 4.893 4.740 -0.000 0.000 0.230 233 N C -1.694 173.844 175.510 0.047 0.000 1.487 233 N CA -0.174 52.850 53.050 -0.043 0.000 0.765 233 N CB 0.395 38.790 38.487 -0.154 0.000 1.384 233 N HN 0.649 nan 8.380 nan 0.000 0.530 234 E N 0.401 120.682 120.200 0.135 0.000 2.318 234 E HA 0.647 4.997 4.350 -0.000 0.000 0.265 234 E C -0.403 176.234 176.600 0.063 0.000 1.069 234 E CA -0.676 55.788 56.400 0.107 0.000 0.893 234 E CB 1.323 31.111 29.700 0.147 0.000 1.076 234 E HN 0.375 nan 8.360 nan 0.000 0.414 235 A N 1.980 124.814 122.820 0.024 0.000 3.370 235 A HA 0.296 4.616 4.320 -0.000 0.000 0.295 235 A C -0.166 177.407 177.584 -0.018 0.000 1.030 235 A CA -0.550 51.475 52.037 -0.020 0.000 0.883 235 A CB 0.409 19.389 19.000 -0.033 0.000 1.191 235 A HN 0.428 nan 8.150 nan 0.000 0.507 236 S N 1.474 117.166 115.700 -0.012 0.000 2.647 236 S HA 0.070 4.540 4.470 -0.000 0.000 0.251 236 S C 1.987 176.577 174.600 -0.017 0.000 1.320 236 S CA 0.192 58.384 58.200 -0.012 0.000 0.968 236 S CB 0.356 63.547 63.200 -0.016 0.000 1.005 236 S HN 0.812 nan 8.310 nan 0.000 0.576 237 K N 1.932 122.323 120.400 -0.014 0.000 1.971 237 K HA -0.163 4.157 4.320 -0.000 0.000 0.221 237 K C 0.262 176.857 176.600 -0.008 0.000 1.050 237 K CA 1.815 58.096 56.287 -0.011 0.000 0.967 237 K CB -1.113 31.381 32.500 -0.010 0.000 0.733 237 K HN 0.531 nan 8.250 nan 0.000 0.445 238 N N 1.121 119.818 118.700 -0.005 0.000 2.328 238 N HA 0.176 4.916 4.740 -0.000 0.000 0.247 238 N C -0.540 174.980 175.510 0.018 0.000 1.165 238 N CA -0.080 52.976 53.050 0.009 0.000 0.873 238 N CB 1.177 39.670 38.487 0.011 0.000 1.125 238 N HN 0.241 nan 8.380 nan 0.000 0.513 239 K N -0.092 120.307 120.400 -0.001 0.000 2.439 239 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 239 K C -1.058 175.520 176.600 -0.036 0.000 1.032 239 K CA -0.658 55.629 56.287 0.000 0.000 0.882 239 K CB 1.815 34.299 32.500 -0.026 0.000 1.420 239 K HN 0.032 nan 8.250 nan 0.000 0.455 240 S N 0.675 116.357 115.700 -0.029 0.000 2.333 240 S HA 0.419 4.889 4.470 -0.000 0.000 0.250 240 S C -1.261 173.390 174.600 0.086 0.000 0.959 240 S CA -0.930 57.221 58.200 -0.082 0.000 1.037 240 S CB -0.062 62.865 63.200 -0.455 0.000 1.215 240 S HN 0.369 nan 8.310 nan 0.000 0.410 241 M N 3.369 123.067 119.600 0.164 0.000 2.294 241 M HA 0.614 5.094 4.480 -0.000 0.000 0.335 241 M C -0.710 175.885 176.300 0.491 0.000 1.079 241 M CA -0.324 55.154 55.300 0.298 0.000 0.982 241 M CB 1.662 34.368 32.600 0.177 0.000 1.651 241 M HN 0.642 nan 8.290 nan 0.000 0.437 242 I N 4.632 125.564 120.570 0.603 0.000 2.420 242 I HA 0.469 4.639 4.170 -0.000 0.000 0.282 242 I C -1.420 175.146 176.117 0.749 0.000 1.019 242 I CA -0.686 60.986 61.300 0.620 0.000 1.130 242 I CB 0.600 38.958 38.000 0.597 0.000 1.262 242 I HN 0.733 nan 8.210 nan 0.000 0.454 243 Y N 3.958 124.561 120.300 0.506 0.000 2.656 243 Y HA 0.630 5.179 4.550 -0.000 0.000 0.334 243 Y C -1.706 174.503 175.900 0.515 0.000 1.179 243 Y CA -1.696 56.684 58.100 0.468 0.000 1.050 243 Y CB 1.191 39.881 38.460 0.383 0.000 1.308 243 Y HN 0.189 nan 8.280 nan 0.000 0.456 244 K N 1.735 122.361 120.400 0.377 0.000 2.292 244 K HA 0.887 5.207 4.320 -0.000 0.000 0.257 244 K C -1.071 175.735 176.600 0.343 0.000 0.940 244 K CA -0.902 55.567 56.287 0.303 0.000 0.811 244 K CB 2.248 34.882 32.500 0.223 0.000 1.120 244 K HN 0.917 nan 8.250 nan 0.000 0.428 245 A N 3.036 126.063 122.820 0.345 0.000 2.384 245 A HA 0.642 4.962 4.320 -0.000 0.000 0.312 245 A C -1.415 176.335 177.584 0.277 0.000 1.113 245 A CA -0.837 51.394 52.037 0.323 0.000 0.779 245 A CB 1.129 20.302 19.000 0.287 0.000 1.307 245 A HN 0.738 nan 8.150 nan 0.000 0.436 246 L N 1.150 122.529 121.223 0.259 0.000 2.298 246 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 246 L C -0.770 176.199 176.870 0.164 0.000 1.013 246 L CA -0.198 54.787 54.840 0.242 0.000 0.824 246 L CB 1.103 43.351 42.059 0.314 0.000 1.221 246 L HN 0.888 nan 8.230 nan 0.000 0.418 247 E N 4.752 125.032 120.200 0.133 0.000 2.244 247 E HA 0.655 5.005 4.350 -0.000 0.000 0.266 247 E C -1.619 175.035 176.600 0.091 0.000 0.914 247 E CA -0.489 55.904 56.400 -0.011 0.000 0.794 247 E CB 2.323 32.058 29.700 0.059 0.000 1.210 247 E HN 0.432 nan 8.360 nan 0.000 0.414 248 F N -2.117 117.909 119.950 0.127 0.000 2.639 248 F HA 0.393 4.920 4.527 -0.000 0.000 0.320 248 F C -0.806 175.043 175.800 0.082 0.000 1.128 248 F CA -1.120 56.913 58.000 0.054 0.000 1.037 248 F CB 0.405 39.380 39.000 -0.041 0.000 1.288 248 F HN 0.132 nan 8.300 nan 0.000 0.463 249 T N 1.795 116.527 114.554 0.297 0.000 2.913 249 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 249 T C -0.197 174.676 174.700 0.287 0.000 1.029 249 T CA -0.122 62.143 62.100 0.275 0.000 1.104 249 T CB 1.425 70.395 68.868 0.171 0.000 0.964 249 T HN 0.774 nan 8.240 nan 0.000 0.532 250 T N 2.367 117.134 114.554 0.355 0.000 2.916 250 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 250 T C -0.565 174.294 174.700 0.264 0.000 1.055 250 T CA -0.958 61.337 62.100 0.325 0.000 1.009 250 T CB 1.389 70.563 68.868 0.511 0.000 1.118 250 T HN 0.695 nan 8.240 nan 0.000 0.497 251 E N 0.826 121.140 120.200 0.190 0.000 2.232 251 E HA 0.499 4.849 4.350 -0.000 0.000 0.265 251 E C 0.159 176.885 176.600 0.210 0.000 1.001 251 E CA -0.696 55.758 56.400 0.090 0.000 0.870 251 E CB 1.078 30.798 29.700 0.034 0.000 1.175 251 E HN 0.469 nan 8.360 nan 0.000 0.407 252 S N 0.107 115.885 115.700 0.129 0.000 2.580 252 S HA -0.047 4.423 4.470 -0.000 0.000 0.261 252 S C 0.735 175.350 174.600 0.026 0.000 1.366 252 S CA 0.430 58.776 58.200 0.244 0.000 0.996 252 S CB 0.535 63.824 63.200 0.149 0.000 0.902 252 S HN 0.554 nan 8.310 nan 0.000 0.566 253 S N 1.184 116.767 115.700 -0.195 0.000 2.559 253 S HA 0.371 4.841 4.470 -0.000 0.000 0.226 253 S C -0.360 173.616 174.600 -1.040 0.000 1.000 253 S CA -0.401 57.359 58.200 -0.734 0.000 0.948 253 S CB -0.211 62.352 63.200 -1.062 0.000 0.870 253 S HN 0.763 nan 8.310 nan 0.000 0.497 254 W N -0.291 121.062 121.300 0.089 0.000 4.481 254 W HA 0.578 5.238 4.660 -0.000 0.000 0.555 254 W C 1.614 178.167 176.519 0.057 0.000 3.468 254 W CA -0.040 57.343 57.345 0.062 0.000 1.136 254 W CB -0.824 28.667 29.460 0.053 0.000 2.118 254 W HN -0.052 nan 8.180 nan 0.000 0.350 255 G N 1.774 110.787 108.800 0.355 0.000 2.226 255 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.166 255 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.166 255 G C 0.257 175.239 174.900 0.136 0.000 1.629 255 G CA 0.502 45.719 45.100 0.194 0.000 1.008 255 G HN 0.431 nan 8.290 nan 0.000 0.410 256 K N -0.844 119.621 120.400 0.109 0.000 2.606 256 K HA 0.035 4.355 4.320 -0.000 0.000 0.279 256 K C 0.114 176.745 176.600 0.052 0.000 0.961 256 K CA 0.821 57.151 56.287 0.070 0.000 1.002 256 K CB 0.119 32.655 32.500 0.060 0.000 0.871 256 K HN 0.177 nan 8.250 nan 0.000 0.508 257 S N 1.368 117.079 115.700 0.019 0.000 4.120 257 S HA -0.002 4.468 4.470 -0.000 0.000 0.196 257 S C -0.568 173.997 174.600 -0.058 0.000 1.447 257 S CA -0.557 57.636 58.200 -0.011 0.000 0.939 257 S CB -0.418 62.779 63.200 -0.006 0.000 1.496 257 S HN 0.534 nan 8.310 nan 0.000 0.460 258 E N 2.928 123.066 120.200 -0.102 0.000 2.174 258 E HA 0.215 4.565 4.350 -0.000 0.000 0.282 258 E C -0.186 176.078 176.600 -0.561 0.000 0.992 258 E CA -0.463 55.800 56.400 -0.228 0.000 0.803 258 E CB 0.916 30.532 29.700 -0.140 0.000 1.090 258 E HN 0.661 nan 8.360 nan 0.000 0.396 259 K N 2.244 122.380 120.400 -0.440 0.000 2.090 259 K HA 0.300 4.620 4.320 -0.000 0.000 0.250 259 K C -0.971 175.299 176.600 -0.551 0.000 1.004 259 K CA -0.262 55.776 56.287 -0.415 0.000 0.919 259 K CB 0.632 33.068 32.500 -0.107 0.000 1.045 259 K HN 0.330 nan 8.250 nan 0.000 0.471 260 Y N 0.314 120.784 120.300 0.283 0.000 2.333 260 Y HA 0.264 4.814 4.550 -0.000 0.000 0.324 260 Y C -0.775 175.424 175.900 0.497 0.000 1.033 260 Y CA -1.234 57.124 58.100 0.429 0.000 1.224 260 Y CB 1.569 40.370 38.460 0.569 0.000 1.120 260 Y HN 0.555 nan 8.280 nan 0.000 0.457 261 N N 3.546 122.512 118.700 0.443 0.000 2.439 261 N HA 0.037 4.776 4.740 -0.000 0.000 0.243 261 N C -0.802 174.746 175.510 0.062 0.000 1.088 261 N CA -0.199 53.008 53.050 0.261 0.000 0.940 261 N CB 0.564 39.145 38.487 0.157 0.000 1.180 261 N HN 0.527 nan 8.380 nan 0.000 0.505 262 W N 1.519 122.586 121.300 -0.389 0.000 2.093 262 W HA 0.276 4.936 4.660 -0.000 0.000 0.352 262 W C 0.990 177.182 176.519 -0.545 0.000 1.294 262 W CA -0.221 56.697 57.345 -0.711 0.000 1.290 262 W CB 0.446 29.191 29.460 -1.192 0.000 1.149 262 W HN 0.253 nan 8.180 nan 0.000 0.606 263 K N 2.998 123.239 120.400 -0.265 0.000 2.707 263 K HA 0.342 4.662 4.320 -0.000 0.000 0.283 263 K C -1.295 175.242 176.600 -0.105 0.000 1.105 263 K CA -0.269 55.942 56.287 -0.128 0.000 1.018 263 K CB 0.228 32.671 32.500 -0.095 0.000 1.315 263 K HN 0.555 nan 8.250 nan 0.000 0.495 264 I N -0.954 119.613 120.570 -0.005 0.000 3.343 264 I HA 0.603 4.773 4.170 -0.000 0.000 0.315 264 I C -0.467 175.739 176.117 0.148 0.000 1.153 264 I CA -0.929 60.361 61.300 -0.018 0.000 0.952 264 I CB 1.190 39.133 38.000 -0.096 0.000 1.287 264 I HN 0.572 nan 8.210 nan 0.000 0.472 265 F N 0.585 120.587 119.950 0.087 0.000 3.084 265 F HA -0.217 4.310 4.527 -0.000 0.000 0.286 265 F C 0.690 176.550 175.800 0.101 0.000 0.855 265 F CA -0.026 58.020 58.000 0.078 0.000 1.091 265 F CB -2.331 36.707 39.000 0.063 0.000 1.177 265 F HN 0.549 nan 8.300 nan 0.000 0.542 266 C N 1.941 121.379 119.300 0.230 0.000 2.634 266 C HA 0.331 4.791 4.460 -0.000 0.000 0.418 266 C C 0.830 175.952 174.990 0.220 0.000 1.373 266 C CA -0.351 58.844 59.018 0.295 0.000 1.756 266 C CB -0.282 27.606 27.740 0.246 0.000 2.589 266 C HN 0.432 nan 8.230 nan 0.000 0.602 267 N N 1.040 119.919 118.700 0.298 0.000 2.331 267 N HA 0.712 5.452 4.740 -0.000 0.000 0.280 267 N C 0.065 175.772 175.510 0.328 0.000 1.155 267 N CA 0.336 53.465 53.050 0.131 0.000 0.822 267 N CB 2.373 40.909 38.487 0.082 0.000 1.619 267 N HN 0.972 nan 8.380 nan 0.000 0.476 268 G N 0.120 109.051 108.800 0.218 0.000 2.439 268 G HA2 0.235 4.195 3.960 -0.000 0.000 0.186 268 G HA3 0.235 4.195 3.960 -0.000 0.000 0.186 268 G C -2.144 172.899 174.900 0.238 0.000 1.260 268 G CA -0.620 44.734 45.100 0.423 0.000 1.020 268 G HN 0.273 nan 8.290 nan 0.000 0.470 269 F N 0.532 120.697 119.950 0.359 0.000 2.556 269 F HA 0.798 5.325 4.527 -0.000 0.000 0.314 269 F C 0.185 176.085 175.800 0.167 0.000 1.106 269 F CA -0.934 57.178 58.000 0.187 0.000 0.911 269 F CB 2.125 40.922 39.000 -0.340 0.000 1.190 269 F HN 0.382 nan 8.300 nan 0.000 0.448 270 I N 2.693 123.392 120.570 0.214 0.000 2.509 270 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 270 I C -1.558 174.731 176.117 0.286 0.000 1.020 270 I CA -1.044 60.292 61.300 0.061 0.000 1.088 270 I CB 2.368 40.120 38.000 -0.413 0.000 1.267 270 I HN 0.582 nan 8.210 nan 0.000 0.430 271 Y N 4.287 124.686 120.300 0.164 0.000 2.350 271 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 271 Y C -0.544 175.399 175.900 0.072 0.000 0.961 271 Y CA -0.654 57.553 58.100 0.180 0.000 1.100 271 Y CB 1.562 40.173 38.460 0.252 0.000 1.179 271 Y HN 0.488 nan 8.280 nan 0.000 0.454 272 D N 6.040 126.366 120.400 -0.124 0.000 2.441 272 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 272 D C 0.613 176.942 176.300 0.049 0.000 1.156 272 D CA 0.126 54.119 54.000 -0.012 0.000 0.896 272 D CB 0.888 41.684 40.800 -0.006 0.000 1.028 272 D HN 0.712 nan 8.370 nan 0.000 0.509 273 K N 2.335 122.870 120.400 0.224 0.000 2.107 273 K HA -0.240 4.080 4.320 -0.000 0.000 0.211 273 K C 1.515 178.207 176.600 0.152 0.000 1.049 273 K CA 1.352 57.783 56.287 0.240 0.000 0.927 273 K CB 0.261 32.816 32.500 0.092 0.000 0.714 273 K HN 0.375 nan 8.250 nan 0.000 0.452 274 K N 0.416 120.860 120.400 0.073 0.000 1.986 274 K HA -0.026 4.294 4.320 -0.000 0.000 0.215 274 K C 2.266 178.882 176.600 0.027 0.000 1.033 274 K CA 1.280 57.594 56.287 0.045 0.000 0.962 274 K CB -0.212 32.304 32.500 0.027 0.000 0.755 274 K HN -0.048 nan 8.250 nan 0.000 0.444 275 S N 1.338 117.039 115.700 0.002 0.000 2.434 275 S HA -0.171 4.299 4.470 -0.000 0.000 0.243 275 S C 0.211 174.766 174.600 -0.074 0.000 1.045 275 S CA 1.396 59.581 58.200 -0.025 0.000 1.019 275 S CB -0.278 62.913 63.200 -0.015 0.000 0.811 275 S HN 0.249 nan 8.310 nan 0.000 0.485 276 K N -0.576 119.756 120.400 -0.113 0.000 3.161 276 K HA -0.117 4.203 4.320 -0.000 0.000 0.270 276 K C -0.874 175.510 176.600 -0.360 0.000 1.115 276 K CA 0.321 56.518 56.287 -0.149 0.000 0.789 276 K CB -2.568 29.930 32.500 -0.003 0.000 1.256 276 K HN 0.352 nan 8.250 nan 0.000 0.492 277 V N 0.524 120.100 119.914 -0.563 0.000 2.815 277 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 277 V C -0.053 175.606 176.094 -0.725 0.000 1.064 277 V CA -1.145 60.782 62.300 -0.621 0.000 0.952 277 V CB 2.240 33.703 31.823 -0.599 0.000 1.020 277 V HN 0.231 nan 8.190 nan 0.000 0.439 278 L N 4.010 124.877 121.223 -0.594 0.000 2.316 278 L HA 0.561 4.901 4.340 -0.000 0.000 0.280 278 L C -1.262 175.425 176.870 -0.305 0.000 1.006 278 L CA -0.188 54.488 54.840 -0.273 0.000 0.836 278 L CB 0.777 42.837 42.059 0.001 0.000 1.221 278 L HN 0.548 nan 8.230 nan 0.000 0.418 279 Y N 4.445 124.759 120.300 0.023 0.000 2.341 279 Y HA 0.585 5.135 4.550 -0.000 0.000 0.340 279 Y C 0.059 176.102 175.900 0.239 0.000 0.997 279 Y CA -0.546 57.638 58.100 0.140 0.000 1.149 279 Y CB 1.498 40.016 38.460 0.097 0.000 1.171 279 Y HN 0.311 nan 8.280 nan 0.000 0.494 280 V N 4.273 124.359 119.914 0.287 0.000 2.581 280 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 280 V C -0.490 175.500 176.094 -0.174 0.000 1.041 280 V CA -1.346 60.939 62.300 -0.025 0.000 0.907 280 V CB 1.905 33.667 31.823 -0.102 0.000 0.994 280 V HN 0.636 nan 8.190 nan 0.000 0.442 281 K N 4.474 124.545 120.400 -0.549 0.000 2.687 281 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 281 K C -1.804 174.477 176.600 -0.533 0.000 0.994 281 K CA -0.504 55.320 56.287 -0.772 0.000 0.913 281 K CB 1.238 32.696 32.500 -1.737 0.000 1.202 281 K HN 0.675 nan 8.250 nan 0.000 0.460 282 L N 4.797 125.812 121.223 -0.347 0.000 2.495 282 L HA 0.297 4.637 4.340 -0.000 0.000 0.248 282 L C -0.358 176.514 176.870 0.004 0.000 1.229 282 L CA -0.658 54.080 54.840 -0.171 0.000 0.942 282 L CB 0.901 42.835 42.059 -0.208 0.000 1.242 282 L HN 0.560 nan 8.230 nan 0.000 0.484 283 H N 4.848 123.858 119.070 -0.099 0.000 2.820 283 H HA 0.159 4.715 4.556 -0.000 0.000 0.278 283 H C 0.062 175.415 175.328 0.041 0.000 1.142 283 H CA -0.269 55.762 56.048 -0.029 0.000 1.346 283 H CB 0.589 30.327 29.762 -0.040 0.000 1.438 283 H HN 0.568 nan 8.280 nan 0.000 0.473 284 N N 2.726 121.417 118.700 -0.014 0.000 2.747 284 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 284 N C -0.500 174.989 175.510 -0.034 0.000 1.107 284 N CA 0.723 53.728 53.050 -0.074 0.000 0.707 284 N CB -1.074 37.269 38.487 -0.239 0.000 1.054 284 N HN 0.302 nan 8.380 nan 0.000 0.555 285 V N -0.012 119.928 119.914 0.043 0.000 2.713 285 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 285 V C 0.506 176.653 176.094 0.089 0.000 1.052 285 V CA 0.011 62.330 62.300 0.031 0.000 0.967 285 V CB 2.073 33.916 31.823 0.034 0.000 1.019 285 V HN 0.221 nan 8.190 nan 0.000 0.459 286 T N 4.279 118.857 114.554 0.039 0.000 2.888 286 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 286 T C -0.769 173.945 174.700 0.023 0.000 1.017 286 T CA -0.328 61.811 62.100 0.065 0.000 1.022 286 T CB 1.456 70.332 68.868 0.014 0.000 1.013 286 T HN 0.878 nan 8.240 nan 0.000 0.465 287 S N 0.042 115.776 115.700 0.056 0.000 2.547 287 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 287 S C 0.242 174.877 174.600 0.058 0.000 1.150 287 S CA -0.229 57.952 58.200 -0.031 0.000 0.850 287 S CB 1.159 64.224 63.200 -0.226 0.000 1.118 287 S HN 0.800 nan 8.310 nan 0.000 0.461 288 A N 2.979 125.805 122.820 0.009 0.000 2.251 288 A HA 0.415 4.735 4.320 -0.000 0.000 0.209 288 A C 0.344 177.985 177.584 0.096 0.000 1.187 288 A CA 0.049 52.131 52.037 0.076 0.000 0.823 288 A CB -0.341 18.670 19.000 0.017 0.000 0.846 288 A HN 0.687 nan 8.150 nan 0.000 0.486 289 L N 1.205 122.414 121.223 -0.023 0.000 2.255 289 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 289 L C -0.365 176.484 176.870 -0.034 0.000 1.046 289 L CA -0.631 54.148 54.840 -0.102 0.000 0.816 289 L CB 1.009 42.858 42.059 -0.348 0.000 1.197 289 L HN 0.276 nan 8.230 nan 0.000 0.427 290 N N 5.261 123.923 118.700 -0.062 0.000 2.898 290 N HA 0.274 5.014 4.740 -0.000 0.000 0.245 290 N C -1.157 174.386 175.510 0.055 0.000 1.185 290 N CA -0.567 52.376 53.050 -0.178 0.000 0.879 290 N CB 0.470 38.382 38.487 -0.959 0.000 1.157 290 N HN 0.558 nan 8.380 nan 0.000 0.503 291 K N 0.382 120.964 120.400 0.302 0.000 2.466 291 K HA 0.539 4.859 4.320 -0.000 0.000 0.260 291 K C -0.812 176.043 176.600 0.425 0.000 1.011 291 K CA -1.020 55.451 56.287 0.306 0.000 0.871 291 K CB 1.038 33.701 32.500 0.271 0.000 1.404 291 K HN -0.029 nan 8.250 nan 0.000 0.450 292 N N 0.054 118.906 118.700 0.252 0.000 2.458 292 N HA 0.293 5.033 4.740 -0.000 0.000 0.271 292 N C -1.008 174.557 175.510 0.092 0.000 1.210 292 N CA -0.469 52.662 53.050 0.135 0.000 0.978 292 N CB 1.649 40.134 38.487 -0.003 0.000 1.206 292 N HN 0.304 nan 8.380 nan 0.000 0.536 293 V N 2.287 122.139 119.914 -0.103 0.000 2.370 293 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 293 V C -0.136 175.915 176.094 -0.072 0.000 1.023 293 V CA -0.638 61.636 62.300 -0.045 0.000 0.857 293 V CB 1.085 32.861 31.823 -0.078 0.000 0.985 293 V HN 0.415 nan 8.190 nan 0.000 0.443 294 I N 6.447 127.011 120.570 -0.010 0.000 2.336 294 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 294 I C -0.076 176.040 176.117 -0.002 0.000 0.991 294 I CA 0.188 61.479 61.300 -0.016 0.000 1.227 294 I CB 1.397 39.411 38.000 0.025 0.000 1.366 294 I HN 0.438 nan 8.210 nan 0.000 0.466 295 L N 5.910 127.138 121.223 0.007 0.000 2.257 295 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 295 L C -0.402 176.481 176.870 0.021 0.000 1.033 295 L CA -0.825 54.025 54.840 0.016 0.000 0.835 295 L CB 1.348 43.445 42.059 0.064 0.000 1.398 295 L HN 0.401 nan 8.230 nan 0.000 0.429 296 N N -0.260 118.453 118.700 0.021 0.000 2.342 296 N HA 0.356 5.096 4.740 -0.000 0.000 0.293 296 N C -0.957 174.574 175.510 0.036 0.000 1.026 296 N CA -0.437 52.628 53.050 0.025 0.000 0.857 296 N CB 2.028 40.523 38.487 0.012 0.000 1.256 296 N HN 0.665 nan 8.380 nan 0.000 0.484 297 T N -0.764 113.806 114.554 0.027 0.000 2.870 297 T HA 0.291 4.641 4.350 -0.000 0.000 0.300 297 T C 1.042 175.757 174.700 0.025 0.000 0.989 297 T CA -0.551 61.561 62.100 0.020 0.000 1.139 297 T CB 0.070 68.937 68.868 -0.001 0.000 0.920 297 T HN 0.368 nan 8.240 nan 0.000 0.537 298 I N 3.727 124.317 120.570 0.033 0.000 3.269 298 I HA -0.106 4.064 4.170 -0.000 0.000 0.290 298 I C 1.210 177.340 176.117 0.021 0.000 1.217 298 I CA 0.046 61.367 61.300 0.036 0.000 1.384 298 I CB -0.540 37.483 38.000 0.039 0.000 1.476 298 I HN 0.751 nan 8.210 nan 0.000 0.566 299 K N 0.000 120.412 120.400 0.020 0.000 2.780 299 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 299 K CA 0.000 56.295 56.287 0.014 0.000 0.838 299 K CB 0.000 32.508 32.500 0.013 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543