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 3fxm_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAFLDKPKME KHNAQGQGNG LRYGLSSMQG WRVEMEDAHT AVIGLPSGLE DATA SEQUENCE SWSFFAVYDG HAGSQVAKYC CEHLLDHITN NQDFKGSAGA PSVENVKNGI DATA SEQUENCE RTGFLEIDEH MRVMSEKKHG ADRSGSTAVG VLISPQHTYF INCGDSRGLL DATA SEQUENCE CRNRKVHFFT QDHKPSNPLE KERIQNAGGS VMIQRVNGSL AVSRALGDFD DATA SEQUENCE YKCVHGKGPT EQLVSPEPEV HDIERSEEDD QFIILACDGI WDVMGNEELC DATA SEQUENCE DFVRSRLEVT DDLEKVCNEV VDTCLYKGSR DNMSVILICF PNAPKVSPEA DATA SEQUENCE VKKEAELDKY LECRVEEIIK XXXXGVPDLV HVMRTLASEN IPSLPPGGEL DATA SEQUENCE ASKRNVIEAV YNRLNPY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.852 174.900 -0.081 0.000 0.946 2 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 3 A N -0.293 122.458 122.820 -0.116 0.000 2.572 3 A HA 0.816 5.140 4.320 0.006 0.000 0.295 3 A C -1.804 175.704 177.584 -0.125 0.000 1.072 3 A CA -0.581 51.415 52.037 -0.069 0.000 0.691 3 A CB 1.422 20.434 19.000 0.021 0.000 1.291 3 A HN 0.278 nan 8.150 nan 0.000 0.404 4 F N 0.660 120.662 119.950 0.086 0.000 2.440 4 F HA 0.598 5.128 4.527 0.006 0.000 0.328 4 F C 0.462 176.367 175.800 0.175 0.000 1.070 4 F CA -0.769 57.319 58.000 0.146 0.000 1.011 4 F CB 1.102 40.185 39.000 0.139 0.000 1.226 4 F HN 0.368 nan 8.300 nan 0.000 0.491 5 L N 1.619 123.116 121.223 0.457 0.000 2.476 5 L HA 0.044 4.388 4.340 0.006 0.000 0.264 5 L C 1.199 178.283 176.870 0.357 0.000 1.224 5 L CA 0.487 55.510 54.840 0.304 0.000 0.821 5 L CB 0.139 42.311 42.059 0.188 0.000 1.101 5 L HN 0.546 nan 8.230 nan 0.000 0.488 6 D N 0.265 120.796 120.400 0.218 0.000 2.183 6 D HA 0.005 4.649 4.640 0.006 0.000 0.203 6 D C 0.177 176.590 176.300 0.189 0.000 0.969 6 D CA 1.389 55.520 54.000 0.219 0.000 0.842 6 D CB 0.241 41.116 40.800 0.125 0.000 0.957 6 D HN 0.348 nan 8.370 nan 0.000 0.484 7 K N 0.081 120.464 120.400 -0.028 0.000 2.464 7 K HA 0.350 4.674 4.320 0.006 0.000 0.253 7 K C -2.666 173.619 176.600 -0.524 0.000 0.933 7 K CA -1.892 54.202 56.287 -0.322 0.000 0.801 7 K CB 2.995 35.398 32.500 -0.161 0.000 1.271 7 K HN -0.176 nan 8.250 nan 0.000 0.430 8 P HA 0.020 nan 4.420 nan 0.000 0.268 8 P C -1.126 175.959 177.300 -0.358 0.000 1.204 8 P CA -0.077 62.530 63.100 -0.822 0.000 0.768 8 P CB 0.544 31.581 31.700 -1.105 0.000 0.842 9 K N 3.955 124.236 120.400 -0.199 0.000 2.262 9 K HA 0.148 4.472 4.320 0.006 0.000 0.288 9 K C 1.332 177.882 176.600 -0.084 0.000 1.090 9 K CA -0.147 56.083 56.287 -0.095 0.000 0.918 9 K CB 0.327 32.814 32.500 -0.022 0.000 1.139 9 K HN 0.510 nan 8.250 nan 0.000 0.462 10 M N 0.958 120.505 119.600 -0.089 0.000 2.428 10 M HA 0.147 4.631 4.480 0.006 0.000 0.239 10 M C 0.069 176.344 176.300 -0.042 0.000 1.121 10 M CA 0.494 55.747 55.300 -0.078 0.000 1.019 10 M CB 0.052 32.599 32.600 -0.088 0.000 1.485 10 M HN 0.332 nan 8.290 nan 0.000 0.484 11 E N 3.513 123.697 120.200 -0.027 0.000 2.480 11 E HA 0.042 4.396 4.350 0.006 0.000 0.258 11 E C -0.594 175.989 176.600 -0.028 0.000 0.984 11 E CA 0.343 56.716 56.400 -0.044 0.000 0.930 11 E CB 0.741 30.410 29.700 -0.051 0.000 0.936 11 E HN 0.221 nan 8.360 nan 0.000 0.466 12 K N 3.175 123.527 120.400 -0.079 0.000 2.118 12 K HA 0.313 4.637 4.320 0.006 0.000 0.267 12 K C -0.687 175.822 176.600 -0.152 0.000 0.991 12 K CA -0.521 55.745 56.287 -0.035 0.000 0.916 12 K CB 0.792 33.270 32.500 -0.036 0.000 1.041 12 K HN 0.447 nan 8.250 nan 0.000 0.455 13 H N 0.481 119.564 119.070 0.023 0.000 2.505 13 H HA 0.391 4.951 4.556 0.006 0.000 0.338 13 H C -0.331 175.017 175.328 0.034 0.000 1.057 13 H CA -0.503 55.572 56.048 0.046 0.000 1.202 13 H CB 1.081 30.896 29.762 0.088 0.000 1.466 13 H HN 0.395 nan 8.280 nan 0.000 0.499 14 N N 1.231 119.990 118.700 0.098 0.000 2.362 14 N HA 0.790 5.534 4.740 0.006 0.000 0.299 14 N C -0.912 174.637 175.510 0.064 0.000 1.170 14 N CA -0.670 52.406 53.050 0.044 0.000 0.825 14 N CB 2.709 41.193 38.487 -0.005 0.000 1.299 14 N HN 0.637 nan 8.380 nan 0.000 0.502 15 A N 0.289 123.135 122.820 0.043 0.000 2.593 15 A HA 0.702 5.026 4.320 0.006 0.000 0.290 15 A C -1.676 175.877 177.584 -0.052 0.000 1.126 15 A CA -0.594 51.482 52.037 0.065 0.000 0.695 15 A CB 1.976 21.096 19.000 0.200 0.000 1.290 15 A HN 0.698 nan 8.150 nan 0.000 0.414 16 Q N -0.302 119.360 119.800 -0.231 0.000 2.527 16 Q HA 0.676 5.020 4.340 0.006 0.000 0.280 16 Q C -0.519 174.994 176.000 -0.812 0.000 0.977 16 Q CA -0.570 54.820 55.803 -0.688 0.000 0.837 16 Q CB 1.509 30.029 28.738 -0.364 0.000 1.454 16 Q HN 2.079 nan 8.270 nan 0.000 0.387 17 G N 0.370 108.469 108.800 -1.167 0.000 2.559 17 G HA2 0.520 4.484 3.960 0.006 0.000 0.291 17 G HA3 0.520 4.484 3.960 0.006 0.000 0.291 17 G C -2.068 172.750 174.900 -0.137 0.000 1.424 17 G CA -0.482 44.374 45.100 -0.407 0.000 0.786 17 G HN 0.495 nan 8.290 nan 0.000 0.485 18 Q N -0.886 118.950 119.800 0.059 0.000 2.320 18 Q HA 0.582 4.925 4.340 0.006 0.000 0.272 18 Q C -0.846 175.222 176.000 0.113 0.000 1.023 18 Q CA -0.399 55.449 55.803 0.075 0.000 0.855 18 Q CB 2.501 31.247 28.738 0.013 0.000 1.367 18 Q HN 1.909 nan 8.270 nan 0.000 0.406 19 G N 2.203 111.076 108.800 0.123 0.000 2.322 19 G HA2 0.131 4.095 3.960 0.006 0.000 0.289 19 G HA3 0.131 4.095 3.960 0.006 0.000 0.289 19 G C -0.895 174.081 174.900 0.127 0.000 1.687 19 G CA -0.634 44.536 45.100 0.117 0.000 0.944 19 G HN 0.651 nan 8.290 nan 0.000 0.718 20 N N -0.672 118.091 118.700 0.105 0.000 2.758 20 N HA -0.150 4.594 4.740 0.006 0.000 0.248 20 N C 1.661 177.234 175.510 0.106 0.000 1.076 20 N CA 2.752 55.863 53.050 0.103 0.000 0.696 20 N CB -1.133 37.425 38.487 0.120 0.000 0.979 20 N HN 2.559 nan 8.380 nan 0.000 0.550 21 G N -1.621 107.234 108.800 0.092 0.000 2.175 21 G HA2 -0.335 3.628 3.960 0.006 0.000 0.265 21 G HA3 -0.335 3.628 3.960 0.006 0.000 0.265 21 G C 0.096 175.053 174.900 0.095 0.000 0.979 21 G CA 0.835 45.990 45.100 0.091 0.000 0.663 21 G HN 0.473 nan 8.290 nan 0.000 0.533 22 L N -0.357 120.920 121.223 0.090 0.000 2.344 22 L HA 0.769 5.113 4.340 0.006 0.000 0.272 22 L C 0.806 177.707 176.870 0.053 0.000 1.035 22 L CA -1.051 53.814 54.840 0.043 0.000 0.807 22 L CB 1.359 43.463 42.059 0.075 0.000 1.237 22 L HN 0.143 nan 8.230 nan 0.000 0.442 23 R N 1.755 122.252 120.500 -0.004 0.000 2.686 23 R HA 0.602 4.945 4.340 0.006 0.000 0.283 23 R C -1.692 174.603 176.300 -0.009 0.000 0.978 23 R CA -0.888 55.206 56.100 -0.009 0.000 0.897 23 R CB 2.252 32.523 30.300 -0.048 0.000 1.192 23 R HN 0.543 nan 8.270 nan 0.000 0.457 24 Y N -1.659 118.588 120.300 -0.090 0.000 2.534 24 Y HA 0.815 5.369 4.550 0.006 0.000 0.345 24 Y C -0.915 174.933 175.900 -0.088 0.000 1.031 24 Y CA -1.128 56.883 58.100 -0.147 0.000 1.022 24 Y CB 2.015 40.376 38.460 -0.166 0.000 1.292 24 Y HN 0.728 nan 8.280 nan 0.000 0.459 25 G N 2.426 111.224 108.800 -0.003 0.000 2.612 25 G HA2 0.692 4.656 3.960 0.006 0.000 0.298 25 G HA3 0.692 4.656 3.960 0.006 0.000 0.298 25 G C -2.138 172.794 174.900 0.053 0.000 1.336 25 G CA -1.024 44.047 45.100 -0.050 0.000 0.953 25 G HN 1.155 nan 8.290 nan 0.000 0.482 26 L N -1.186 120.048 121.223 0.019 0.000 2.415 26 L HA 0.972 5.316 4.340 0.006 0.000 0.256 26 L C -0.458 176.373 176.870 -0.065 0.000 1.010 26 L CA -1.162 53.653 54.840 -0.042 0.000 0.826 26 L CB 2.063 44.057 42.059 -0.109 0.000 1.405 26 L HN 0.572 nan 8.230 nan 0.000 0.410 27 S N 0.321 115.978 115.700 -0.072 0.000 2.572 27 S HA 0.848 5.322 4.470 0.006 0.000 0.274 27 S C -1.068 173.528 174.600 -0.007 0.000 1.150 27 S CA 0.093 58.275 58.200 -0.031 0.000 0.944 27 S CB 1.170 64.351 63.200 -0.031 0.000 1.071 27 S HN 1.375 nan 8.310 nan 0.000 0.479 28 S N 4.567 120.305 115.700 0.063 0.000 2.542 28 S HA 0.868 5.341 4.470 0.006 0.000 0.293 28 S C -0.668 174.011 174.600 0.131 0.000 1.089 28 S CA -0.737 57.524 58.200 0.102 0.000 0.961 28 S CB 1.702 65.006 63.200 0.174 0.000 1.062 28 S HN 0.860 nan 8.310 nan 0.000 0.483 29 M N 2.284 121.939 119.600 0.092 0.000 2.413 29 M HA 0.328 4.811 4.480 0.006 0.000 0.287 29 M C 0.298 176.637 176.300 0.066 0.000 1.186 29 M CA -0.490 54.861 55.300 0.085 0.000 0.927 29 M CB 2.172 34.785 32.600 0.023 0.000 1.715 29 M HN 0.998 nan 8.290 nan 0.000 0.478 30 Q N 2.921 122.762 119.800 0.067 0.000 2.083 30 Q HA 0.208 4.552 4.340 0.006 0.000 0.198 30 Q C 0.832 176.871 176.000 0.065 0.000 0.969 30 Q CA 1.881 57.721 55.803 0.061 0.000 0.838 30 Q CB 0.082 28.854 28.738 0.056 0.000 0.900 30 Q HN 1.069 nan 8.270 nan 0.000 0.436 31 G N -0.412 108.401 108.800 0.021 0.000 2.569 31 G HA2 -0.346 3.618 3.960 0.006 0.000 0.259 31 G HA3 -0.346 3.618 3.960 0.006 0.000 0.259 31 G C -0.115 174.808 174.900 0.038 0.000 1.263 31 G CA 0.113 45.216 45.100 0.006 0.000 0.928 31 G HN 0.550 nan 8.290 nan 0.000 0.572 32 W N 1.520 122.874 121.300 0.090 0.000 2.525 32 W HA 0.174 4.837 4.660 0.006 0.000 0.259 32 W C 1.962 178.659 176.519 0.298 0.000 1.253 32 W CA 0.725 58.159 57.345 0.149 0.000 1.262 32 W CB 0.054 29.551 29.460 0.062 0.000 1.122 32 W HN 0.253 nan 8.180 nan 0.000 0.607 33 R N 0.506 121.271 120.500 0.442 0.000 2.539 33 R HA 0.065 4.409 4.340 0.006 0.000 0.275 33 R C 1.040 177.451 176.300 0.185 0.000 1.077 33 R CA -0.147 56.130 56.100 0.296 0.000 1.097 33 R CB 0.501 30.907 30.300 0.177 0.000 1.018 33 R HN -0.058 nan 8.270 nan 0.000 0.483 34 V N 1.158 121.147 119.914 0.125 0.000 2.759 34 V HA -0.147 3.977 4.120 0.006 0.000 0.256 34 V C 0.705 176.834 176.094 0.060 0.000 1.080 34 V CA 1.743 64.096 62.300 0.088 0.000 1.101 34 V CB -0.430 31.429 31.823 0.060 0.000 0.698 34 V HN 0.546 nan 8.190 nan 0.000 0.477 35 E N -0.908 119.324 120.200 0.052 0.000 2.336 35 E HA 0.491 4.845 4.350 0.006 0.000 0.267 35 E C -0.876 175.750 176.600 0.044 0.000 0.906 35 E CA -1.038 55.385 56.400 0.038 0.000 0.781 35 E CB 1.884 31.597 29.700 0.022 0.000 1.261 35 E HN 0.042 nan 8.360 nan 0.000 0.436 36 M N 1.973 121.590 119.600 0.028 0.000 2.069 36 M HA 0.181 4.664 4.480 0.006 0.000 0.349 36 M C -0.110 176.202 176.300 0.020 0.000 1.194 36 M CA 0.363 55.678 55.300 0.024 0.000 1.081 36 M CB 0.118 32.715 32.600 -0.005 0.000 1.500 36 M HN 0.401 nan 8.290 nan 0.000 0.438 37 E N 1.223 121.447 120.200 0.040 0.000 2.583 37 E HA 0.137 4.491 4.350 0.006 0.000 0.213 37 E C -0.658 175.983 176.600 0.069 0.000 0.989 37 E CA -0.188 56.239 56.400 0.044 0.000 0.991 37 E CB 0.526 30.255 29.700 0.048 0.000 1.040 37 E HN 0.624 nan 8.360 nan 0.000 0.481 38 D N 1.265 121.712 120.400 0.078 0.000 2.341 38 D HA 0.398 5.042 4.640 0.006 0.000 0.245 38 D C -0.300 176.061 176.300 0.101 0.000 1.106 38 D CA 0.186 54.254 54.000 0.114 0.000 0.905 38 D CB 1.308 42.181 40.800 0.121 0.000 1.202 38 D HN 0.132 nan 8.370 nan 0.000 0.426 39 A N 1.632 124.552 122.820 0.168 0.000 2.532 39 A HA 0.773 5.097 4.320 0.006 0.000 0.290 39 A C -1.102 176.669 177.584 0.313 0.000 1.143 39 A CA -0.737 51.367 52.037 0.112 0.000 0.728 39 A CB 1.658 20.671 19.000 0.021 0.000 1.317 39 A HN 0.779 nan 8.150 nan 0.000 0.414 40 H N -1.427 117.823 119.070 0.299 0.000 2.990 40 H HA 0.809 5.368 4.556 0.006 0.000 0.343 40 H C -1.682 173.818 175.328 0.287 0.000 1.270 40 H CA -0.682 55.532 56.048 0.277 0.000 1.118 40 H CB 1.506 31.342 29.762 0.123 0.000 1.861 40 H HN 0.500 nan 8.280 nan 0.000 0.544 41 T N 0.833 115.615 114.554 0.380 0.000 2.921 41 T HA 0.662 5.015 4.350 0.006 0.000 0.297 41 T C -0.905 173.832 174.700 0.062 0.000 1.013 41 T CA -0.507 61.741 62.100 0.247 0.000 0.990 41 T CB 1.437 70.515 68.868 0.350 0.000 1.023 41 T HN 0.846 nan 8.240 nan 0.000 0.447 42 A N 2.414 125.232 122.820 -0.004 0.000 2.446 42 A HA 0.777 5.101 4.320 0.006 0.000 0.282 42 A C -1.039 176.335 177.584 -0.351 0.000 1.102 42 A CA -0.740 51.103 52.037 -0.324 0.000 0.737 42 A CB 1.201 20.014 19.000 -0.313 0.000 1.212 42 A HN 0.796 nan 8.150 nan 0.000 0.434 43 V N 4.742 124.343 119.914 -0.521 0.000 2.623 43 V HA 0.644 4.768 4.120 0.006 0.000 0.304 43 V C -1.199 174.683 176.094 -0.352 0.000 1.054 43 V CA -0.661 61.476 62.300 -0.271 0.000 0.882 43 V CB 1.505 33.272 31.823 -0.093 0.000 1.002 43 V HN 0.726 nan 8.190 nan 0.000 0.424 44 I N 6.596 127.092 120.570 -0.124 0.000 2.336 44 I HA 0.735 4.909 4.170 0.006 0.000 0.292 44 I C 0.680 176.830 176.117 0.055 0.000 0.991 44 I CA 0.081 61.381 61.300 -0.000 0.000 1.227 44 I CB 1.411 39.502 38.000 0.151 0.000 1.366 44 I HN 1.031 nan 8.210 nan 0.000 0.466 45 G N 6.623 115.477 108.800 0.090 0.000 3.399 45 G HA2 -0.135 3.829 3.960 0.006 0.000 0.685 45 G HA3 -0.135 3.829 3.960 0.006 0.000 0.685 45 G C -1.076 173.867 174.900 0.072 0.000 0.952 45 G CA -0.920 44.243 45.100 0.106 0.000 0.793 45 G HN 0.506 nan 8.290 nan 0.000 0.492 46 L N 4.546 125.823 121.223 0.090 0.000 2.330 46 L HA 0.623 4.966 4.340 0.006 0.000 0.271 46 L C -1.388 175.473 176.870 -0.015 0.000 1.013 46 L CA -2.395 52.452 54.840 0.013 0.000 0.816 46 L CB 1.938 43.987 42.059 -0.017 0.000 1.287 46 L HN 0.388 nan 8.230 nan 0.000 0.435 47 P HA -0.027 nan 4.420 nan 0.000 0.271 47 P C 0.007 177.263 177.300 -0.072 0.000 1.233 47 P CA 0.058 63.123 63.100 -0.059 0.000 0.795 47 P CB 0.409 32.060 31.700 -0.081 0.000 0.936 48 S N -1.112 114.555 115.700 -0.055 0.000 3.682 48 S HA -0.101 4.373 4.470 0.006 0.000 0.354 48 S C 1.045 175.614 174.600 -0.053 0.000 1.034 48 S CA 1.208 59.374 58.200 -0.057 0.000 1.084 48 S CB -2.310 60.841 63.200 -0.081 0.000 0.903 48 S HN 1.179 nan 8.310 nan 0.000 0.470 49 G N -0.628 108.157 108.800 -0.024 0.000 2.157 49 G HA2 -0.280 3.684 3.960 0.006 0.000 0.239 49 G HA3 -0.280 3.684 3.960 0.006 0.000 0.239 49 G C 0.098 175.007 174.900 0.015 0.000 0.982 49 G CA 0.149 45.250 45.100 0.001 0.000 0.650 49 G HN 0.854 nan 8.290 nan 0.000 0.527 50 L N 0.773 121.987 121.223 -0.014 0.000 3.073 50 L HA 0.388 4.731 4.340 0.006 0.000 0.242 50 L C 1.753 178.760 176.870 0.227 0.000 1.317 50 L CA 0.124 54.996 54.840 0.053 0.000 1.081 50 L CB 0.516 42.404 42.059 -0.284 0.000 1.456 50 L HN 0.321 nan 8.230 nan 0.000 0.525 51 E N 1.337 121.646 120.200 0.182 0.000 2.097 51 E HA -0.261 4.092 4.350 0.006 0.000 0.196 51 E C 1.781 178.509 176.600 0.214 0.000 1.000 51 E CA 1.840 58.336 56.400 0.160 0.000 0.804 51 E CB 0.262 30.033 29.700 0.119 0.000 0.740 51 E HN 0.574 nan 8.360 nan 0.000 0.454 52 S N -0.970 114.902 115.700 0.287 0.000 2.634 52 S HA 0.050 4.524 4.470 0.006 0.000 0.221 52 S C 0.334 175.089 174.600 0.258 0.000 0.952 52 S CA -0.746 57.593 58.200 0.232 0.000 0.930 52 S CB -0.183 63.113 63.200 0.159 0.000 0.780 52 S HN 0.228 nan 8.310 nan 0.000 0.498 53 W N 1.510 122.875 121.300 0.109 0.000 2.436 53 W HA 0.600 5.263 4.660 0.004 0.000 0.347 53 W C -0.201 176.380 176.519 0.103 0.000 1.136 53 W CA -0.674 56.751 57.345 0.134 0.000 1.286 53 W CB 2.006 31.551 29.460 0.141 0.000 1.253 53 W HN 0.160 nan 8.180 nan 0.000 0.617 54 S N 1.196 117.093 115.700 0.329 0.000 2.632 54 S HA 0.669 5.143 4.470 0.006 0.000 0.289 54 S C -1.701 172.995 174.600 0.161 0.000 1.115 54 S CA -0.569 57.717 58.200 0.144 0.000 0.889 54 S CB 2.547 65.822 63.200 0.124 0.000 1.116 54 S HN 0.275 nan 8.310 nan 0.000 0.486 55 F N 1.774 121.474 119.950 -0.416 0.000 2.588 55 F HA 0.714 5.245 4.527 0.006 0.000 0.318 55 F C -2.314 173.070 175.800 -0.693 0.000 1.155 55 F CA -1.022 56.791 58.000 -0.310 0.000 0.967 55 F CB 0.778 39.691 39.000 -0.146 0.000 1.236 55 F HN 0.519 nan 8.300 nan 0.000 0.455 56 F N 4.217 123.735 119.950 -0.720 0.000 2.576 56 F HA 0.896 5.427 4.527 0.006 0.000 0.313 56 F C -0.273 175.010 175.800 -0.862 0.000 1.078 56 F CA -0.906 56.699 58.000 -0.659 0.000 0.921 56 F CB 2.240 41.002 39.000 -0.397 0.000 1.232 56 F HN 0.684 nan 8.300 nan 0.000 0.459 57 A N 1.382 123.943 122.820 -0.432 0.000 2.555 57 A HA 0.739 5.063 4.320 0.006 0.000 0.297 57 A C -2.033 175.310 177.584 -0.401 0.000 1.060 57 A CA -0.695 51.057 52.037 -0.475 0.000 0.710 57 A CB 1.196 19.830 19.000 -0.610 0.000 1.282 57 A HN 0.507 nan 8.150 nan 0.000 0.399 58 V N 2.121 121.803 119.914 -0.386 0.000 2.483 58 V HA 0.549 4.672 4.120 0.006 0.000 0.295 58 V C -1.267 174.572 176.094 -0.424 0.000 1.035 58 V CA -0.335 61.823 62.300 -0.237 0.000 0.896 58 V CB 1.184 33.002 31.823 -0.008 0.000 0.986 58 V HN 0.735 nan 8.190 nan 0.000 0.447 59 Y N 1.811 122.190 120.300 0.131 0.000 2.326 59 Y HA 0.490 5.044 4.550 0.006 0.000 0.331 59 Y C -0.103 175.861 175.900 0.106 0.000 0.962 59 Y CA -1.049 57.120 58.100 0.115 0.000 1.167 59 Y CB 1.451 39.958 38.460 0.079 0.000 1.148 59 Y HN 0.568 nan 8.280 nan 0.000 0.463 60 D N 2.848 123.385 120.400 0.228 0.000 2.443 60 D HA 0.304 4.948 4.640 0.006 0.000 0.221 60 D C 0.125 176.525 176.300 0.168 0.000 1.097 60 D CA -0.200 53.905 54.000 0.175 0.000 0.865 60 D CB 0.834 41.723 40.800 0.149 0.000 1.034 60 D HN 0.775 nan 8.370 nan 0.000 0.511 61 G N 2.446 111.336 108.800 0.150 0.000 2.415 61 G HA2 0.428 4.392 3.960 0.006 0.000 0.269 61 G HA3 0.428 4.392 3.960 0.006 0.000 0.269 61 G C -0.469 174.526 174.900 0.159 0.000 1.209 61 G CA -0.342 44.836 45.100 0.129 0.000 0.835 61 G HN 0.698 nan 8.290 nan 0.000 0.534 62 H N 0.286 119.374 119.070 0.029 0.000 2.797 62 H HA 0.542 5.102 4.556 0.006 0.000 0.372 62 H C 0.400 175.734 175.328 0.011 0.000 1.168 62 H CA -0.078 55.980 56.048 0.017 0.000 1.163 62 H CB 1.786 31.555 29.762 0.012 0.000 1.778 62 H HN 1.360 nan 8.280 nan 0.000 0.551 63 A N 1.689 124.140 122.820 -0.615 0.000 2.687 63 A HA 0.191 4.514 4.320 0.006 0.000 0.299 63 A C 1.069 178.543 177.584 -0.184 0.000 1.497 63 A CA 1.471 53.241 52.037 -0.446 0.000 0.751 63 A CB -2.372 16.288 19.000 -0.566 0.000 1.048 63 A HN 2.344 nan 8.150 nan 0.000 0.464 64 G N -2.454 106.286 108.800 -0.099 0.000 2.541 64 G HA2 0.363 4.327 3.960 0.006 0.000 0.686 64 G HA3 0.363 4.327 3.960 0.006 0.000 0.686 64 G C 0.493 175.382 174.900 -0.019 0.000 1.286 64 G CA 0.479 45.552 45.100 -0.045 0.000 0.894 64 G HN 2.064 nan 8.290 nan 0.000 0.575 65 S N -1.159 114.537 115.700 -0.007 0.000 2.559 65 S HA 0.178 4.652 4.470 0.006 0.000 0.226 65 S C 1.684 176.283 174.600 -0.001 0.000 1.000 65 S CA 1.003 59.204 58.200 0.003 0.000 0.948 65 S CB 0.666 63.865 63.200 -0.001 0.000 0.870 65 S HN 0.687 nan 8.310 nan 0.000 0.497 66 Q N 1.765 121.565 119.800 0.000 0.000 2.045 66 Q HA -0.070 4.273 4.340 0.006 0.000 0.206 66 Q C 2.122 178.134 176.000 0.021 0.000 0.991 66 Q CA 2.337 58.145 55.803 0.010 0.000 0.851 66 Q CB -0.734 28.008 28.738 0.006 0.000 0.911 66 Q HN 0.491 nan 8.270 nan 0.000 0.418 67 V N 0.292 120.211 119.914 0.009 0.000 2.358 67 V HA -0.257 3.867 4.120 0.006 0.000 0.246 67 V C 2.104 178.194 176.094 -0.007 0.000 1.047 67 V CA 1.636 63.942 62.300 0.010 0.000 1.035 67 V CB -1.089 30.722 31.823 -0.020 0.000 0.658 67 V HN 0.463 nan 8.190 nan 0.000 0.452 68 A N -0.172 122.642 122.820 -0.009 0.000 1.883 68 A HA -0.270 4.054 4.320 0.006 0.000 0.217 68 A C 2.298 179.773 177.584 -0.180 0.000 1.186 68 A CA 2.197 54.210 52.037 -0.040 0.000 0.624 68 A CB -0.477 18.552 19.000 0.049 0.000 0.822 68 A HN 0.515 nan 8.150 nan 0.000 0.444 69 K N -1.997 118.343 120.400 -0.100 0.000 2.057 69 K HA -0.144 4.180 4.320 0.006 0.000 0.207 69 K C 1.951 178.474 176.600 -0.128 0.000 1.049 69 K CA 1.650 57.864 56.287 -0.123 0.000 0.931 69 K CB -0.339 32.128 32.500 -0.054 0.000 0.714 69 K HN 0.612 nan 8.250 nan 0.000 0.440 70 Y N 0.664 120.876 120.300 -0.146 0.000 2.242 70 Y HA -0.289 4.265 4.550 0.007 0.000 0.291 70 Y C 2.156 177.961 175.900 -0.159 0.000 1.137 70 Y CA 1.113 59.163 58.100 -0.084 0.000 1.181 70 Y CB -0.266 38.148 38.460 -0.076 0.000 0.989 70 Y HN 0.065 nan 8.280 nan 0.000 0.527 71 C N -0.308 118.836 119.300 -0.260 0.000 2.429 71 C HA -0.219 4.245 4.460 0.006 0.000 0.277 71 C C 3.199 177.760 174.990 -0.715 0.000 1.262 71 C CA 1.205 59.938 59.018 -0.476 0.000 1.733 71 C CB -1.804 25.618 27.740 -0.530 0.000 2.010 71 C HN 0.879 nan 8.230 nan 0.000 0.483 72 C N 0.554 119.310 119.300 -0.907 0.000 2.432 72 C HA -0.043 4.421 4.460 0.006 0.000 0.282 72 C C 2.216 176.998 174.990 -0.346 0.000 1.388 72 C CA 1.219 59.838 59.018 -0.666 0.000 1.777 72 C CB -1.388 26.078 27.740 -0.456 0.000 1.882 72 C HN 0.656 nan 8.230 nan 0.000 0.520 73 E N -1.250 118.662 120.200 -0.478 0.000 2.415 73 E HA 0.091 4.445 4.350 0.006 0.000 0.197 73 E C 1.071 177.151 176.600 -0.866 0.000 1.007 73 E CA 0.498 56.515 56.400 -0.639 0.000 0.890 73 E CB 0.117 29.383 29.700 -0.723 0.000 0.891 73 E HN 0.892 nan 8.360 nan 0.000 0.496 74 H N -1.885 116.925 119.070 -0.433 0.000 3.398 74 H HA 0.119 4.679 4.556 0.006 0.000 0.260 74 H C 1.095 176.304 175.328 -0.198 0.000 1.189 74 H CA -0.211 55.609 56.048 -0.381 0.000 1.145 74 H CB 0.733 30.043 29.762 -0.753 0.000 1.599 74 H HN -0.013 nan 8.280 nan 0.000 0.615 75 L N 0.745 121.871 121.223 -0.163 0.000 2.056 75 L HA -0.074 4.270 4.340 0.006 0.000 0.207 75 L C 1.816 178.580 176.870 -0.176 0.000 1.078 75 L CA 1.388 56.133 54.840 -0.160 0.000 0.749 75 L CB -0.426 41.565 42.059 -0.113 0.000 0.901 75 L HN 0.370 nan 8.230 nan 0.000 0.433 76 L N -0.124 120.928 121.223 -0.285 0.000 2.012 76 L HA -0.246 4.098 4.340 0.006 0.000 0.210 76 L C 2.107 178.749 176.870 -0.379 0.000 1.073 76 L CA 2.363 56.875 54.840 -0.546 0.000 0.748 76 L CB -0.627 41.055 42.059 -0.628 0.000 0.891 76 L HN 0.575 nan 8.230 nan 0.000 0.431 77 D N -3.020 117.245 120.400 -0.226 0.000 2.234 77 D HA -0.216 4.427 4.640 0.006 0.000 0.205 77 D C 1.808 177.986 176.300 -0.203 0.000 0.962 77 D CA 0.985 54.855 54.000 -0.217 0.000 0.855 77 D CB -0.386 40.318 40.800 -0.161 0.000 0.951 77 D HN 0.359 nan 8.370 nan 0.000 0.500 78 H N -0.358 118.620 119.070 -0.153 0.000 2.456 78 H HA 0.119 4.679 4.556 0.006 0.000 0.296 78 H C 1.832 177.075 175.328 -0.140 0.000 1.079 78 H CA 1.124 57.111 56.048 -0.102 0.000 1.322 78 H CB -0.005 29.725 29.762 -0.055 0.000 1.388 78 H HN 0.206 nan 8.280 nan 0.000 0.538 79 I N -0.461 120.035 120.570 -0.124 0.000 2.400 79 I HA -0.161 4.012 4.170 0.006 0.000 0.248 79 I C 2.234 178.053 176.117 -0.497 0.000 1.109 79 I CA 1.525 62.704 61.300 -0.202 0.000 1.425 79 I CB 0.001 37.872 38.000 -0.215 0.000 1.094 79 I HN 0.395 nan 8.210 nan 0.000 0.425 80 T N -2.830 111.299 114.554 -0.709 0.000 3.051 80 T HA 0.110 4.464 4.350 0.006 0.000 0.255 80 T C 0.894 175.306 174.700 -0.481 0.000 1.085 80 T CA 0.196 61.620 62.100 -1.127 0.000 1.109 80 T CB -0.123 68.149 68.868 -0.993 0.000 0.921 80 T HN 0.041 nan 8.240 nan 0.000 0.488 81 N N 3.406 121.931 118.700 -0.292 0.000 3.170 81 N HA 0.306 5.049 4.740 0.006 0.000 0.305 81 N C -1.059 174.388 175.510 -0.105 0.000 1.499 81 N CA -0.338 52.614 53.050 -0.164 0.000 1.110 81 N CB 0.384 38.767 38.487 -0.174 0.000 1.390 81 N HN 0.804 nan 8.380 nan 0.000 0.508 82 N N -1.898 116.780 118.700 -0.038 0.000 2.329 82 N HA 0.095 4.839 4.740 0.006 0.000 0.282 82 N C 0.782 176.317 175.510 0.042 0.000 1.198 82 N CA -0.804 52.247 53.050 0.002 0.000 0.790 82 N CB 1.100 39.602 38.487 0.024 0.000 1.579 82 N HN 0.002 nan 8.380 nan 0.000 0.475 83 Q N -0.192 119.622 119.800 0.024 0.000 2.226 83 Q HA -0.165 4.179 4.340 0.006 0.000 0.204 83 Q C -0.013 176.005 176.000 0.029 0.000 0.975 83 Q CA 1.360 57.176 55.803 0.021 0.000 0.866 83 Q CB -0.212 28.529 28.738 0.005 0.000 0.915 83 Q HN 0.608 nan 8.270 nan 0.000 0.440 84 D N 0.370 120.797 120.400 0.046 0.000 2.117 84 D HA -0.123 4.521 4.640 0.006 0.000 0.198 84 D C 1.516 177.840 176.300 0.040 0.000 0.982 84 D CA 0.951 54.974 54.000 0.039 0.000 0.828 84 D CB -0.210 40.621 40.800 0.051 0.000 0.967 84 D HN 0.287 nan 8.370 nan 0.000 0.464 85 F N 1.820 121.735 119.950 -0.058 0.000 2.128 85 F HA -0.089 4.441 4.527 0.006 0.000 0.295 85 F C 2.155 177.894 175.800 -0.102 0.000 1.100 85 F CA 1.253 59.199 58.000 -0.090 0.000 1.260 85 F CB 0.154 39.089 39.000 -0.108 0.000 1.009 85 F HN -0.210 nan 8.300 nan 0.000 0.476 86 K N 0.011 120.491 120.400 0.133 0.000 1.975 86 K HA 0.076 4.399 4.320 0.006 0.000 0.210 86 K C 1.971 178.538 176.600 -0.054 0.000 1.041 86 K CA 0.960 57.263 56.287 0.027 0.000 0.942 86 K CB -1.142 31.388 32.500 0.049 0.000 0.729 86 K HN 0.433 nan 8.250 nan 0.000 0.439 87 G N 1.441 110.224 108.800 -0.028 0.000 2.752 87 G HA2 -0.424 3.540 3.960 0.006 0.000 0.349 87 G HA3 -0.424 3.540 3.960 0.006 0.000 0.349 87 G C 0.290 175.165 174.900 -0.042 0.000 1.181 87 G CA 1.301 46.378 45.100 -0.038 0.000 0.949 87 G HN 0.566 nan 8.290 nan 0.000 0.562 88 S N 1.522 117.188 115.700 -0.057 0.000 2.549 88 S HA 0.575 5.049 4.470 0.006 0.000 0.283 88 S C 1.670 176.246 174.600 -0.041 0.000 1.320 88 S CA 0.602 58.775 58.200 -0.046 0.000 1.058 88 S CB 1.457 64.627 63.200 -0.049 0.000 0.882 88 S HN 2.083 nan 8.310 nan 0.000 0.498 89 A N 4.266 127.070 122.820 -0.027 0.000 1.969 89 A HA 0.000 4.324 4.320 0.006 0.000 0.223 89 A C 1.484 179.057 177.584 -0.020 0.000 1.218 89 A CA 2.028 54.053 52.037 -0.020 0.000 0.667 89 A CB -1.629 17.364 19.000 -0.012 0.000 0.826 89 A HN 1.214 nan 8.150 nan 0.000 0.472 90 G N -2.333 106.455 108.800 -0.020 0.000 2.695 90 G HA2 0.531 4.494 3.960 0.006 0.000 0.213 90 G HA3 0.531 4.494 3.960 0.006 0.000 0.213 90 G C 0.405 175.293 174.900 -0.021 0.000 1.406 90 G CA -0.010 45.084 45.100 -0.010 0.000 1.049 90 G HN 1.071 nan 8.290 nan 0.000 0.573 91 A N 0.716 123.541 122.820 0.007 0.000 2.561 91 A HA 0.466 4.790 4.320 0.006 0.000 0.234 91 A C -1.751 175.812 177.584 -0.035 0.000 1.055 91 A CA -0.396 51.654 52.037 0.021 0.000 0.756 91 A CB -0.478 18.591 19.000 0.114 0.000 0.986 91 A HN 0.435 nan 8.150 nan 0.000 0.505 92 P HA 0.213 nan 4.420 nan 0.000 0.276 92 P C 0.072 177.284 177.300 -0.146 0.000 1.235 92 P CA -0.120 62.825 63.100 -0.259 0.000 0.772 92 P CB 1.016 32.325 31.700 -0.653 0.000 0.871 93 S N 1.883 117.496 115.700 -0.146 0.000 2.634 93 S HA 0.123 4.597 4.470 0.006 0.000 0.261 93 S C 1.476 176.001 174.600 -0.126 0.000 1.271 93 S CA -0.561 57.584 58.200 -0.092 0.000 0.985 93 S CB 0.069 63.229 63.200 -0.067 0.000 0.968 93 S HN 0.165 nan 8.310 nan 0.000 0.568 94 V N 1.517 121.385 119.914 -0.076 0.000 2.252 94 V HA -0.205 3.919 4.120 0.006 0.000 0.249 94 V C 2.715 178.768 176.094 -0.069 0.000 1.056 94 V CA 2.566 64.843 62.300 -0.039 0.000 1.022 94 V CB -1.496 30.335 31.823 0.014 0.000 0.641 94 V HN 0.874 nan 8.190 nan 0.000 0.445 95 E N 0.419 120.584 120.200 -0.059 0.000 2.051 95 E HA -0.175 4.179 4.350 0.006 0.000 0.192 95 E C 2.013 178.557 176.600 -0.095 0.000 0.991 95 E CA 1.657 58.024 56.400 -0.055 0.000 0.799 95 E CB -0.545 29.132 29.700 -0.038 0.000 0.748 95 E HN 0.721 nan 8.360 nan 0.000 0.449 96 N N -0.192 118.418 118.700 -0.149 0.000 2.036 96 N HA -0.180 4.563 4.740 0.006 0.000 0.195 96 N C 1.761 177.102 175.510 -0.282 0.000 1.037 96 N CA 1.462 54.379 53.050 -0.222 0.000 0.855 96 N CB -0.104 38.183 38.487 -0.333 0.000 1.033 96 N HN -0.048 nan 8.380 nan 0.000 0.423 97 V N 1.595 121.281 119.914 -0.379 0.000 2.255 97 V HA -0.251 3.873 4.120 0.006 0.000 0.247 97 V C 2.176 178.194 176.094 -0.127 0.000 1.051 97 V CA 1.667 63.750 62.300 -0.361 0.000 1.018 97 V CB -0.431 30.991 31.823 -0.667 0.000 0.641 97 V HN 0.288 nan 8.190 nan 0.000 0.445 98 K N 0.037 120.362 120.400 -0.126 0.000 2.026 98 K HA -0.179 4.144 4.320 0.006 0.000 0.208 98 K C 1.966 178.571 176.600 0.008 0.000 1.048 98 K CA 2.004 58.272 56.287 -0.033 0.000 0.929 98 K CB -0.333 32.158 32.500 -0.014 0.000 0.713 98 K HN 0.584 nan 8.250 nan 0.000 0.439 99 N N -0.261 118.440 118.700 0.001 0.000 2.216 99 N HA -0.100 4.644 4.740 0.006 0.000 0.183 99 N C 1.950 177.505 175.510 0.074 0.000 1.017 99 N CA 0.666 53.732 53.050 0.027 0.000 0.861 99 N CB -0.107 38.386 38.487 0.009 0.000 0.986 99 N HN 0.214 nan 8.380 nan 0.000 0.428 100 G N 1.400 110.265 108.800 0.109 0.000 2.440 100 G HA2 -0.228 3.736 3.960 0.006 0.000 0.218 100 G HA3 -0.228 3.736 3.960 0.006 0.000 0.218 100 G C 1.466 176.490 174.900 0.206 0.000 1.154 100 G CA 0.636 45.870 45.100 0.223 0.000 0.767 100 G HN 0.197 nan 8.290 nan 0.000 0.552 101 I N -0.193 120.499 120.570 0.202 0.000 2.252 101 I HA -0.095 4.079 4.170 0.006 0.000 0.245 101 I C 2.820 179.106 176.117 0.281 0.000 1.102 101 I CA 1.000 62.447 61.300 0.245 0.000 1.385 101 I CB -0.224 37.902 38.000 0.210 0.000 1.064 101 I HN 0.089 nan 8.210 nan 0.000 0.414 102 R N 0.489 121.081 120.500 0.153 0.000 2.097 102 R HA -0.198 4.146 4.340 0.006 0.000 0.236 102 R C 2.313 178.724 176.300 0.185 0.000 1.135 102 R CA 2.462 58.639 56.100 0.128 0.000 0.934 102 R CB -0.456 29.881 30.300 0.061 0.000 0.846 102 R HN 0.278 nan 8.270 nan 0.000 0.431 103 T N -0.403 114.240 114.554 0.148 0.000 2.684 103 T HA -0.142 4.212 4.350 0.006 0.000 0.267 103 T C 1.731 176.532 174.700 0.168 0.000 1.036 103 T CA 1.402 63.583 62.100 0.135 0.000 1.148 103 T CB -0.714 68.215 68.868 0.102 0.000 0.863 103 T HN 0.606 nan 8.240 nan 0.000 0.436 104 G N 0.620 109.532 108.800 0.186 0.000 2.491 104 G HA2 -0.193 3.771 3.960 0.006 0.000 0.218 104 G HA3 -0.193 3.771 3.960 0.006 0.000 0.218 104 G C 1.304 176.291 174.900 0.144 0.000 1.180 104 G CA 0.571 45.771 45.100 0.167 0.000 0.774 104 G HN 0.416 nan 8.290 nan 0.000 0.562 105 F N 0.860 120.860 119.950 0.083 0.000 2.095 105 F HA -0.001 4.529 4.527 0.006 0.000 0.298 105 F C 2.750 178.594 175.800 0.073 0.000 1.104 105 F CA 1.154 59.202 58.000 0.080 0.000 1.232 105 F CB -0.332 38.720 39.000 0.086 0.000 0.987 105 F HN 0.015 nan 8.300 nan 0.000 0.475 106 L N -0.726 120.649 121.223 0.253 0.000 2.056 106 L HA -0.182 4.161 4.340 0.006 0.000 0.207 106 L C 2.256 179.207 176.870 0.135 0.000 1.078 106 L CA 1.523 56.465 54.840 0.170 0.000 0.749 106 L CB -0.917 41.222 42.059 0.134 0.000 0.901 106 L HN 0.171 nan 8.230 nan 0.000 0.433 107 E N 0.363 120.647 120.200 0.139 0.000 2.072 107 E HA -0.219 4.135 4.350 0.006 0.000 0.191 107 E C 2.268 178.966 176.600 0.164 0.000 0.985 107 E CA 1.050 57.544 56.400 0.157 0.000 0.801 107 E CB -0.045 29.769 29.700 0.190 0.000 0.750 107 E HN 0.444 nan 8.360 nan 0.000 0.452 108 I N 1.072 121.649 120.570 0.011 0.000 2.394 108 I HA -0.254 3.920 4.170 0.006 0.000 0.251 108 I C 1.899 178.004 176.117 -0.020 0.000 1.136 108 I CA 1.228 62.365 61.300 -0.272 0.000 1.425 108 I CB 0.085 37.699 38.000 -0.642 0.000 1.079 108 I HN 0.041 nan 8.210 nan 0.000 0.425 109 D N 0.793 121.231 120.400 0.063 0.000 2.084 109 D HA -0.292 4.352 4.640 0.006 0.000 0.194 109 D C 2.148 178.593 176.300 0.242 0.000 0.990 109 D CA 1.588 55.702 54.000 0.189 0.000 0.826 109 D CB -0.094 40.824 40.800 0.196 0.000 0.971 109 D HN 0.395 nan 8.370 nan 0.000 0.453 110 E N -0.874 119.413 120.200 0.146 0.000 2.077 110 E HA -0.284 4.070 4.350 0.006 0.000 0.193 110 E C 2.029 178.648 176.600 0.031 0.000 0.989 110 E CA 0.878 57.310 56.400 0.054 0.000 0.800 110 E CB -0.193 29.532 29.700 0.040 0.000 0.746 110 E HN 0.393 nan 8.360 nan 0.000 0.452 111 H N 0.799 119.852 119.070 -0.029 0.000 2.289 111 H HA -0.143 4.417 4.556 0.006 0.000 0.296 111 H C 2.035 177.269 175.328 -0.157 0.000 1.091 111 H CA 2.072 58.087 56.048 -0.055 0.000 1.274 111 H CB -0.326 29.456 29.762 0.033 0.000 1.364 111 H HN 0.235 nan 8.280 nan 0.000 0.490 112 M N -0.510 119.083 119.600 -0.012 0.000 2.319 112 M HA -0.095 4.389 4.480 0.006 0.000 0.265 112 M C 2.584 178.774 176.300 -0.183 0.000 1.068 112 M CA 1.050 56.263 55.300 -0.145 0.000 1.118 112 M CB -0.009 32.590 32.600 -0.002 0.000 1.395 112 M HN 0.168 nan 8.290 nan 0.000 0.435 113 R N 0.399 120.661 120.500 -0.396 0.000 2.073 113 R HA -0.118 4.226 4.340 0.006 0.000 0.229 113 R C 2.176 178.203 176.300 -0.455 0.000 1.120 113 R CA 1.632 57.179 56.100 -0.922 0.000 0.967 113 R CB -0.227 29.450 30.300 -1.037 0.000 0.862 113 R HN 0.391 nan 8.270 nan 0.000 0.436 114 V N -0.829 118.933 119.914 -0.255 0.000 2.358 114 V HA -0.206 3.917 4.120 0.006 0.000 0.246 114 V C 2.161 178.167 176.094 -0.146 0.000 1.047 114 V CA 1.733 63.927 62.300 -0.177 0.000 1.035 114 V CB -0.519 31.229 31.823 -0.125 0.000 0.658 114 V HN 0.289 nan 8.190 nan 0.000 0.452 115 M N 0.758 120.294 119.600 -0.107 0.000 2.082 115 M HA -0.190 4.294 4.480 0.006 0.000 0.258 115 M C 2.651 178.875 176.300 -0.126 0.000 1.069 115 M CA 2.563 57.802 55.300 -0.103 0.000 1.102 115 M CB -0.570 31.942 32.600 -0.147 0.000 1.336 115 M HN 0.615 nan 8.290 nan 0.000 0.404 116 S N -0.115 115.490 115.700 -0.157 0.000 2.368 116 S HA -0.202 4.272 4.470 0.006 0.000 0.224 116 S C 1.743 176.243 174.600 -0.168 0.000 1.029 116 S CA 1.742 59.864 58.200 -0.130 0.000 0.988 116 S CB -0.203 62.933 63.200 -0.106 0.000 0.838 116 S HN 0.514 nan 8.310 nan 0.000 0.462 117 E N 0.316 120.383 120.200 -0.222 0.000 2.051 117 E HA -0.210 4.144 4.350 0.006 0.000 0.192 117 E C 2.111 178.525 176.600 -0.310 0.000 0.991 117 E CA 1.362 57.606 56.400 -0.260 0.000 0.799 117 E CB -0.143 29.416 29.700 -0.234 0.000 0.748 117 E HN 0.402 nan 8.360 nan 0.000 0.449 118 K N 0.403 120.683 120.400 -0.200 0.000 2.002 118 K HA -0.099 4.224 4.320 0.006 0.000 0.209 118 K C 1.809 178.366 176.600 -0.072 0.000 1.048 118 K CA 1.668 57.874 56.287 -0.134 0.000 0.930 118 K CB 0.124 32.577 32.500 -0.078 0.000 0.714 118 K HN -0.040 nan 8.250 nan 0.000 0.438 119 K N -0.778 119.595 120.400 -0.045 0.000 2.444 119 K HA 0.022 4.346 4.320 0.006 0.000 0.193 119 K C -0.667 176.014 176.600 0.134 0.000 1.024 119 K CA 0.249 56.565 56.287 0.050 0.000 1.077 119 K CB 0.167 32.674 32.500 0.011 0.000 0.833 119 K HN 0.279 nan 8.250 nan 0.000 0.517 120 H N -0.993 118.058 119.070 -0.032 0.000 2.882 120 H HA -0.118 4.442 4.556 0.006 0.000 0.314 120 H C 0.392 175.710 175.328 -0.017 0.000 1.270 120 H CA 0.337 56.371 56.048 -0.024 0.000 1.165 120 H CB -1.778 27.973 29.762 -0.019 0.000 1.436 120 H HN 0.394 nan 8.280 nan 0.000 0.431 121 G N -0.233 108.584 108.800 0.029 0.000 2.398 121 G HA2 0.371 4.335 3.960 0.006 0.000 0.246 121 G HA3 0.371 4.335 3.960 0.006 0.000 0.246 121 G C 0.910 175.832 174.900 0.036 0.000 1.289 121 G CA -0.005 45.111 45.100 0.027 0.000 0.869 121 G HN 0.531 nan 8.290 nan 0.000 0.543 122 A N 2.027 124.867 122.820 0.034 0.000 2.044 122 A HA 0.141 4.465 4.320 0.006 0.000 0.213 122 A C 1.332 178.931 177.584 0.025 0.000 1.169 122 A CA 0.684 52.739 52.037 0.030 0.000 0.724 122 A CB -0.223 18.791 19.000 0.024 0.000 0.840 122 A HN 0.784 nan 8.150 nan 0.000 0.463 123 D N -0.667 119.746 120.400 0.022 0.000 2.414 123 D HA 0.122 4.766 4.640 0.006 0.000 0.242 123 D C -0.252 176.066 176.300 0.029 0.000 1.129 123 D CA -0.050 53.958 54.000 0.013 0.000 0.885 123 D CB 0.723 41.526 40.800 0.005 0.000 1.198 123 D HN -0.108 nan 8.370 nan 0.000 0.437 124 R N 1.048 121.554 120.500 0.010 0.000 2.903 124 R HA 0.164 4.508 4.340 0.006 0.000 0.363 124 R C -0.307 175.985 176.300 -0.015 0.000 1.161 124 R CA -0.528 55.590 56.100 0.029 0.000 1.109 124 R CB -0.195 30.126 30.300 0.035 0.000 1.399 124 R HN 0.583 nan 8.270 nan 0.000 0.587 125 S N -1.965 113.714 115.700 -0.034 0.000 2.655 125 S HA 0.842 5.316 4.470 0.006 0.000 0.265 125 S C 0.534 175.099 174.600 -0.060 0.000 1.240 125 S CA -0.166 57.989 58.200 -0.075 0.000 0.986 125 S CB 1.973 65.140 63.200 -0.055 0.000 0.985 125 S HN 0.254 nan 8.310 nan 0.000 0.562 126 G N -0.828 107.970 108.800 -0.004 0.000 2.684 126 G HA2 0.612 4.575 3.960 0.006 0.000 0.290 126 G HA3 0.612 4.575 3.960 0.006 0.000 0.290 126 G C -1.336 173.606 174.900 0.070 0.000 1.425 126 G CA -0.438 44.665 45.100 0.006 0.000 0.822 126 G HN 1.201 nan 8.290 nan 0.000 0.482 127 S N -0.998 114.743 115.700 0.068 0.000 2.537 127 S HA 0.703 5.176 4.470 0.006 0.000 0.270 127 S C -0.015 174.683 174.600 0.164 0.000 1.142 127 S CA 0.197 58.474 58.200 0.128 0.000 0.870 127 S CB 1.386 64.669 63.200 0.138 0.000 1.112 127 S HN 1.593 nan 8.310 nan 0.000 0.466 128 T N 1.412 116.079 114.554 0.189 0.000 2.882 128 T HA 0.782 5.135 4.350 0.006 0.000 0.287 128 T C 0.133 175.008 174.700 0.292 0.000 1.014 128 T CA -0.238 61.992 62.100 0.216 0.000 1.049 128 T CB 1.111 70.085 68.868 0.177 0.000 1.001 128 T HN 1.296 nan 8.240 nan 0.000 0.525 129 A N 1.297 124.309 122.820 0.319 0.000 2.393 129 A HA 0.786 5.110 4.320 0.006 0.000 0.306 129 A C -0.854 176.859 177.584 0.216 0.000 1.050 129 A CA -0.818 51.390 52.037 0.284 0.000 0.724 129 A CB 2.024 21.358 19.000 0.557 0.000 1.248 129 A HN 1.198 nan 8.150 nan 0.000 0.424 130 V N 1.151 121.107 119.914 0.069 0.000 2.971 130 V HA 0.948 5.072 4.120 0.006 0.000 0.309 130 V C 0.080 176.190 176.094 0.026 0.000 1.130 130 V CA 0.775 63.150 62.300 0.125 0.000 0.964 130 V CB 2.162 34.083 31.823 0.164 0.000 1.029 130 V HN 2.085 nan 8.190 nan 0.000 0.427 131 G N 3.311 112.160 108.800 0.082 0.000 2.428 131 G HA2 0.639 4.603 3.960 0.006 0.000 0.304 131 G HA3 0.639 4.603 3.960 0.006 0.000 0.304 131 G C -1.447 173.414 174.900 -0.065 0.000 1.303 131 G CA 0.176 45.234 45.100 -0.070 0.000 0.825 131 G HN 1.683 nan 8.290 nan 0.000 0.484 132 V N -2.167 117.657 119.914 -0.150 0.000 2.841 132 V HA 0.825 4.949 4.120 0.006 0.000 0.310 132 V C -0.576 175.623 176.094 0.174 0.000 1.090 132 V CA -1.042 61.201 62.300 -0.095 0.000 0.930 132 V CB 1.868 33.504 31.823 -0.312 0.000 1.014 132 V HN 0.882 nan 8.190 nan 0.000 0.425 133 L N 4.739 126.192 121.223 0.383 0.000 2.276 133 L HA 0.620 4.964 4.340 0.006 0.000 0.286 133 L C -0.958 176.210 176.870 0.497 0.000 1.024 133 L CA -0.542 54.645 54.840 0.577 0.000 0.826 133 L CB 1.219 43.657 42.059 0.631 0.000 1.211 133 L HN 0.707 nan 8.230 nan 0.000 0.422 134 I N 3.982 124.784 120.570 0.386 0.000 2.321 134 I HA 0.239 4.412 4.170 0.006 0.000 0.291 134 I C 0.520 176.626 176.117 -0.018 0.000 0.998 134 I CA -0.110 61.318 61.300 0.213 0.000 1.227 134 I CB 1.768 39.905 38.000 0.228 0.000 1.368 134 I HN 0.573 nan 8.210 nan 0.000 0.466 135 S N 5.856 121.402 115.700 -0.256 0.000 2.745 135 S HA 0.539 5.013 4.470 0.006 0.000 0.292 135 S C -2.011 172.300 174.600 -0.481 0.000 1.133 135 S CA -1.384 56.267 58.200 -0.915 0.000 0.998 135 S CB 1.540 64.270 63.200 -0.785 0.000 1.087 135 S HN 0.326 nan 8.310 nan 0.000 0.551 136 P HA -0.020 nan 4.420 nan 0.000 0.219 136 P C 0.607 177.796 177.300 -0.186 0.000 1.146 136 P CA 1.312 64.270 63.100 -0.237 0.000 0.808 136 P CB 0.021 31.610 31.700 -0.185 0.000 0.779 137 Q N -3.619 116.065 119.800 -0.194 0.000 2.113 137 Q HA 0.140 4.484 4.340 0.006 0.000 0.225 137 Q C -0.514 175.122 176.000 -0.607 0.000 0.786 137 Q CA -0.057 55.563 55.803 -0.305 0.000 0.989 137 Q CB 0.590 29.163 28.738 -0.275 0.000 1.174 137 Q HN 0.373 nan 8.270 nan 0.000 0.470 138 H N -1.352 117.557 119.070 -0.268 0.000 2.806 138 H HA 0.411 4.971 4.556 0.006 0.000 0.367 138 H C -1.018 174.060 175.328 -0.417 0.000 1.136 138 H CA -0.600 55.190 56.048 -0.429 0.000 1.178 138 H CB 1.961 31.284 29.762 -0.732 0.000 1.718 138 H HN -0.187 nan 8.280 nan 0.000 0.540 139 T N 3.043 117.445 114.554 -0.254 0.000 2.743 139 T HA 0.252 4.606 4.350 0.006 0.000 0.292 139 T C -0.776 173.806 174.700 -0.197 0.000 0.972 139 T CA -0.591 61.434 62.100 -0.124 0.000 0.967 139 T CB -0.218 68.659 68.868 0.016 0.000 0.926 139 T HN 0.345 nan 8.240 nan 0.000 0.459 140 Y N 2.589 122.974 120.300 0.142 0.000 2.404 140 Y HA 0.456 5.009 4.550 0.006 0.000 0.344 140 Y C 0.121 176.093 175.900 0.120 0.000 0.970 140 Y CA -1.308 56.891 58.100 0.165 0.000 1.180 140 Y CB 0.222 38.803 38.460 0.202 0.000 1.138 140 Y HN 0.547 nan 8.280 nan 0.000 0.510 141 F N 4.012 124.069 119.950 0.178 0.000 2.412 141 F HA 0.447 4.978 4.527 0.006 0.000 0.348 141 F C 0.058 175.991 175.800 0.221 0.000 1.102 141 F CA -0.263 57.853 58.000 0.193 0.000 1.196 141 F CB 0.561 39.645 39.000 0.141 0.000 1.144 141 F HN 0.270 nan 8.300 nan 0.000 0.541 142 I N 3.859 124.656 120.570 0.379 0.000 2.466 142 I HA 0.295 4.469 4.170 0.006 0.000 0.289 142 I C -0.701 175.569 176.117 0.255 0.000 1.026 142 I CA -0.501 60.960 61.300 0.268 0.000 1.078 142 I CB 1.819 39.996 38.000 0.296 0.000 1.249 142 I HN 0.537 nan 8.210 nan 0.000 0.429 143 N N 5.244 124.045 118.700 0.168 0.000 2.287 143 N HA 0.483 5.226 4.740 0.006 0.000 0.289 143 N C -1.992 173.622 175.510 0.174 0.000 1.066 143 N CA -0.310 52.845 53.050 0.175 0.000 0.841 143 N CB 2.660 41.242 38.487 0.157 0.000 1.599 143 N HN 0.687 nan 8.380 nan 0.000 0.476 144 C N 3.591 123.028 119.300 0.228 0.000 3.171 144 C HA 0.763 5.227 4.460 0.006 0.000 0.336 144 C C 0.353 175.526 174.990 0.305 0.000 1.035 144 C CA 0.790 59.966 59.018 0.263 0.000 1.361 144 C CB -0.987 26.864 27.740 0.185 0.000 1.804 144 C HN 1.042 nan 8.230 nan 0.000 0.535 145 G N 5.096 114.153 108.800 0.428 0.000 2.280 145 G HA2 0.094 4.057 3.960 0.006 0.000 0.277 145 G HA3 0.094 4.057 3.960 0.006 0.000 0.277 145 G C -0.335 174.655 174.900 0.149 0.000 1.288 145 G CA 0.394 45.639 45.100 0.241 0.000 1.075 145 G HN 0.789 nan 8.290 nan 0.000 0.480 146 D N -0.216 120.246 120.400 0.103 0.000 2.462 146 D HA 0.394 5.037 4.640 0.006 0.000 0.221 146 D C 0.893 177.255 176.300 0.104 0.000 1.173 146 D CA 0.504 54.543 54.000 0.065 0.000 0.831 146 D CB 0.216 41.046 40.800 0.051 0.000 1.001 146 D HN 0.433 nan 8.370 nan 0.000 0.499 147 S N 0.330 116.114 115.700 0.139 0.000 2.624 147 S HA 0.454 4.928 4.470 0.006 0.000 0.263 147 S C 0.112 174.794 174.600 0.137 0.000 1.287 147 S CA -0.561 57.762 58.200 0.206 0.000 0.990 147 S CB 1.424 64.738 63.200 0.190 0.000 0.950 147 S HN 0.329 nan 8.310 nan 0.000 0.561 148 R N -0.478 120.149 120.500 0.211 0.000 2.604 148 R HA 0.540 4.883 4.340 0.006 0.000 0.270 148 R C -0.865 175.549 176.300 0.191 0.000 1.052 148 R CA -0.467 55.591 56.100 -0.071 0.000 0.902 148 R CB 1.501 31.260 30.300 -0.902 0.000 1.233 148 R HN 0.795 nan 8.270 nan 0.000 0.455 149 G N 2.691 111.600 108.800 0.182 0.000 2.498 149 G HA2 0.656 4.620 3.960 0.006 0.000 0.312 149 G HA3 0.656 4.620 3.960 0.006 0.000 0.312 149 G C -1.453 173.633 174.900 0.311 0.000 1.230 149 G CA -0.680 44.686 45.100 0.442 0.000 0.968 149 G HN 0.510 nan 8.290 nan 0.000 0.481 150 L N -0.719 120.778 121.223 0.457 0.000 2.415 150 L HA 0.782 5.126 4.340 0.006 0.000 0.256 150 L C -1.350 175.794 176.870 0.457 0.000 1.010 150 L CA -1.167 53.842 54.840 0.281 0.000 0.826 150 L CB 2.175 44.343 42.059 0.182 0.000 1.405 150 L HN 0.500 nan 8.230 nan 0.000 0.410 151 L N 2.146 123.563 121.223 0.323 0.000 2.298 151 L HA 0.479 4.823 4.340 0.006 0.000 0.284 151 L C -0.937 176.004 176.870 0.117 0.000 1.013 151 L CA -0.580 54.459 54.840 0.332 0.000 0.824 151 L CB 1.427 43.697 42.059 0.352 0.000 1.221 151 L HN 1.043 nan 8.230 nan 0.000 0.418 152 C N 7.084 126.317 119.300 -0.111 0.000 2.349 152 C HA 0.441 4.905 4.460 0.006 0.000 0.348 152 C C 0.302 175.121 174.990 -0.285 0.000 1.223 152 C CA -0.528 58.270 59.018 -0.366 0.000 1.746 152 C CB -0.166 26.881 27.740 -1.156 0.000 2.360 152 C HN 0.933 nan 8.230 nan 0.000 0.533 153 R N 5.668 126.090 120.500 -0.129 0.000 2.439 153 R HA 0.274 4.618 4.340 0.006 0.000 0.310 153 R C 0.185 176.441 176.300 -0.074 0.000 0.955 153 R CA -0.218 55.793 56.100 -0.148 0.000 0.853 153 R CB 0.316 30.441 30.300 -0.292 0.000 1.171 153 R HN 0.922 nan 8.270 nan 0.000 0.449 154 N N 3.697 122.346 118.700 -0.085 0.000 2.756 154 N HA -0.189 4.554 4.740 0.006 0.000 0.248 154 N C -0.694 174.804 175.510 -0.020 0.000 1.062 154 N CA 1.246 54.272 53.050 -0.040 0.000 0.696 154 N CB -0.313 38.162 38.487 -0.020 0.000 0.946 154 N HN 0.986 nan 8.380 nan 0.000 0.548 155 R N -2.746 117.735 120.500 -0.031 0.000 3.977 155 R HA -0.234 4.110 4.340 0.006 0.000 0.428 155 R C -0.380 175.922 176.300 0.003 0.000 1.079 155 R CA 1.915 58.014 56.100 -0.001 0.000 1.269 155 R CB -1.144 29.169 30.300 0.021 0.000 1.856 155 R HN 0.506 nan 8.270 nan 0.000 0.551 156 K N 0.265 120.660 120.400 -0.009 0.000 2.350 156 K HA 0.495 4.819 4.320 0.006 0.000 0.241 156 K C -0.247 176.364 176.600 0.018 0.000 0.994 156 K CA -0.866 55.430 56.287 0.015 0.000 0.839 156 K CB 2.450 34.965 32.500 0.025 0.000 1.244 156 K HN -0.198 nan 8.250 nan 0.000 0.443 157 V N 3.338 123.274 119.914 0.037 0.000 2.403 157 V HA -0.059 4.065 4.120 0.006 0.000 0.265 157 V C 1.243 177.387 176.094 0.084 0.000 1.034 157 V CA 0.319 62.656 62.300 0.062 0.000 1.036 157 V CB -0.054 31.800 31.823 0.052 0.000 1.032 157 V HN 0.788 nan 8.190 nan 0.000 0.478 158 H N 4.754 123.833 119.070 0.015 0.000 2.431 158 H HA 0.162 4.722 4.556 0.007 0.000 0.295 158 H C 0.043 175.404 175.328 0.054 0.000 1.038 158 H CA 0.831 56.889 56.048 0.017 0.000 1.360 158 H CB 0.731 30.493 29.762 -0.000 0.000 1.433 158 H HN 0.529 nan 8.280 nan 0.000 0.536 159 F N 0.790 120.705 119.950 -0.059 0.000 2.641 159 F HA 0.378 4.909 4.527 0.007 0.000 0.308 159 F C -1.979 173.689 175.800 -0.221 0.000 1.105 159 F CA -1.142 56.702 58.000 -0.260 0.000 0.964 159 F CB 1.199 39.988 39.000 -0.351 0.000 1.294 159 F HN -0.084 nan 8.300 nan 0.000 0.442 160 F N 1.236 120.366 119.950 -1.367 0.000 2.613 160 F HA 0.753 5.284 4.527 0.006 0.000 0.314 160 F C -0.593 174.251 175.800 -1.594 0.000 1.075 160 F CA -0.959 56.304 58.000 -1.228 0.000 0.945 160 F CB 1.086 39.678 39.000 -0.679 0.000 1.310 160 F HN 0.618 nan 8.300 nan 0.000 0.467 161 T N -0.037 114.080 114.554 -0.729 0.000 2.907 161 T HA 0.283 4.637 4.350 0.006 0.000 0.298 161 T C -0.517 174.004 174.700 -0.299 0.000 1.017 161 T CA -0.791 61.075 62.100 -0.390 0.000 1.118 161 T CB 0.957 69.822 68.868 -0.005 0.000 0.948 161 T HN 0.717 nan 8.240 nan 0.000 0.531 162 Q N 2.632 122.248 119.800 -0.307 0.000 2.349 162 Q HA 0.181 4.525 4.340 0.006 0.000 0.254 162 Q C -0.649 175.177 176.000 -0.290 0.000 0.980 162 Q CA -0.793 54.868 55.803 -0.238 0.000 0.924 162 Q CB 0.833 29.431 28.738 -0.234 0.000 1.209 162 Q HN 0.671 nan 8.270 nan 0.000 0.445 163 D N 2.110 122.385 120.400 -0.208 0.000 2.488 163 D HA -0.032 4.612 4.640 0.006 0.000 0.238 163 D C -0.255 175.926 176.300 -0.197 0.000 1.138 163 D CA 0.544 54.424 54.000 -0.200 0.000 0.873 163 D CB 0.402 41.146 40.800 -0.093 0.000 1.183 163 D HN 0.371 nan 8.370 nan 0.000 0.458 164 H N 1.912 120.983 119.070 0.002 0.000 3.067 164 H HA 0.139 4.699 4.556 0.006 0.000 0.265 164 H C 0.121 175.442 175.328 -0.010 0.000 1.234 164 H CA -0.311 55.736 56.048 -0.002 0.000 1.452 164 H CB 0.402 30.165 29.762 0.002 0.000 1.527 164 H HN -0.156 nan 8.280 nan 0.000 0.486 165 K N 4.345 124.794 120.400 0.082 0.000 2.159 165 K HA 0.155 4.479 4.320 0.006 0.000 0.266 165 K C -1.884 174.738 176.600 0.036 0.000 0.975 165 K CA -2.707 53.603 56.287 0.039 0.000 0.865 165 K CB 1.528 34.038 32.500 0.016 0.000 1.087 165 K HN 0.281 nan 8.250 nan 0.000 0.446 166 P HA -0.233 nan 4.420 nan 0.000 0.218 166 P C 0.961 178.270 177.300 0.015 0.000 1.152 166 P CA 1.618 64.723 63.100 0.008 0.000 0.857 166 P CB 0.246 31.942 31.700 -0.007 0.000 0.787 167 S N -3.341 112.367 115.700 0.013 0.000 2.603 167 S HA 0.027 4.501 4.470 0.006 0.000 0.220 167 S C 0.876 175.485 174.600 0.015 0.000 0.967 167 S CA -0.212 57.995 58.200 0.013 0.000 0.920 167 S CB -1.052 62.153 63.200 0.009 0.000 0.773 167 S HN 0.030 nan 8.310 nan 0.000 0.529 168 N N 3.759 122.471 118.700 0.021 0.000 2.454 168 N HA 0.202 4.946 4.740 0.006 0.000 0.254 168 N C -1.855 173.669 175.510 0.024 0.000 1.228 168 N CA -1.672 51.393 53.050 0.024 0.000 0.900 168 N CB 0.527 39.038 38.487 0.040 0.000 1.089 168 N HN 0.089 nan 8.380 nan 0.000 0.449 169 P HA -0.087 nan 4.420 nan 0.000 0.215 169 P C 1.227 178.539 177.300 0.020 0.000 1.153 169 P CA 1.176 64.286 63.100 0.017 0.000 0.853 169 P CB 0.275 31.983 31.700 0.013 0.000 0.788 170 L N -0.984 120.254 121.223 0.025 0.000 2.240 170 L HA -0.076 4.268 4.340 0.006 0.000 0.211 170 L C 2.361 179.245 176.870 0.022 0.000 1.106 170 L CA 1.060 55.914 54.840 0.024 0.000 0.793 170 L CB -0.791 41.284 42.059 0.028 0.000 0.927 170 L HN -0.042 nan 8.230 nan 0.000 0.446 171 E N 0.643 120.859 120.200 0.027 0.000 2.046 171 E HA -0.219 4.134 4.350 0.006 0.000 0.190 171 E C 2.015 178.626 176.600 0.018 0.000 0.982 171 E CA 0.953 57.365 56.400 0.020 0.000 0.800 171 E CB -0.112 29.607 29.700 0.031 0.000 0.756 171 E HN 0.383 nan 8.360 nan 0.000 0.449 172 K N 1.139 121.551 120.400 0.020 0.000 2.063 172 K HA -0.187 4.136 4.320 0.006 0.000 0.208 172 K C 2.121 178.734 176.600 0.020 0.000 1.048 172 K CA 1.371 57.670 56.287 0.020 0.000 0.928 172 K CB 0.038 32.549 32.500 0.018 0.000 0.713 172 K HN 0.028 nan 8.250 nan 0.000 0.442 173 E N 0.352 120.564 120.200 0.019 0.000 2.058 173 E HA -0.231 4.123 4.350 0.006 0.000 0.194 173 E C 2.249 178.861 176.600 0.020 0.000 0.997 173 E CA 1.049 57.460 56.400 0.018 0.000 0.801 173 E CB 0.009 29.719 29.700 0.016 0.000 0.746 173 E HN 0.242 nan 8.360 nan 0.000 0.450 174 R N 0.575 121.087 120.500 0.019 0.000 2.070 174 R HA -0.136 4.208 4.340 0.006 0.000 0.233 174 R C 2.474 178.791 176.300 0.028 0.000 1.137 174 R CA 1.197 57.309 56.100 0.020 0.000 0.945 174 R CB -0.408 29.900 30.300 0.013 0.000 0.845 174 R HN 0.181 nan 8.270 nan 0.000 0.430 175 I N 1.113 121.700 120.570 0.030 0.000 2.151 175 I HA -0.358 3.816 4.170 0.006 0.000 0.243 175 I C 2.642 178.784 176.117 0.042 0.000 1.080 175 I CA 1.697 63.022 61.300 0.041 0.000 1.339 175 I CB -0.345 37.678 38.000 0.038 0.000 1.039 175 I HN 0.319 nan 8.210 nan 0.000 0.409 176 Q N 0.530 120.349 119.800 0.033 0.000 2.061 176 Q HA -0.223 4.121 4.340 0.006 0.000 0.204 176 Q C 1.889 177.907 176.000 0.030 0.000 0.984 176 Q CA 1.990 57.812 55.803 0.030 0.000 0.846 176 Q CB -0.336 28.417 28.738 0.024 0.000 0.902 176 Q HN 0.620 nan 8.270 nan 0.000 0.421 177 N N 0.018 118.735 118.700 0.028 0.000 2.443 177 N HA -0.082 4.662 4.740 0.006 0.000 0.184 177 N C 1.088 176.618 175.510 0.034 0.000 1.037 177 N CA 0.501 53.568 53.050 0.028 0.000 0.896 177 N CB 0.039 38.541 38.487 0.025 0.000 0.959 177 N HN 0.147 nan 8.380 nan 0.000 0.442 178 A N 0.288 123.132 122.820 0.041 0.000 2.307 178 A HA 0.428 4.751 4.320 0.006 0.000 0.218 178 A C 1.501 179.115 177.584 0.050 0.000 1.228 178 A CA 0.402 52.469 52.037 0.049 0.000 0.857 178 A CB -0.182 18.853 19.000 0.059 0.000 0.897 178 A HN 0.281 nan 8.150 nan 0.000 0.495 179 G N -1.873 106.952 108.800 0.042 0.000 2.141 179 G HA2 -0.045 3.919 3.960 0.006 0.000 0.242 179 G HA3 -0.045 3.919 3.960 0.006 0.000 0.242 179 G C 0.699 175.623 174.900 0.040 0.000 0.982 179 G CA 0.329 45.451 45.100 0.037 0.000 0.662 179 G HN 1.319 nan 8.290 nan 0.000 0.527 180 G N -0.618 108.212 108.800 0.049 0.000 2.568 180 G HA2 0.896 4.860 3.960 0.006 0.000 0.293 180 G HA3 0.896 4.860 3.960 0.006 0.000 0.293 180 G C 0.173 175.101 174.900 0.047 0.000 1.347 180 G CA 0.621 45.755 45.100 0.057 0.000 1.039 180 G HN 1.717 nan 8.290 nan 0.000 0.523 181 S N -2.509 113.221 115.700 0.050 0.000 2.618 181 S HA 0.625 5.099 4.470 0.006 0.000 0.277 181 S C -1.360 173.264 174.600 0.041 0.000 1.138 181 S CA -0.716 57.508 58.200 0.039 0.000 0.844 181 S CB 1.855 65.075 63.200 0.032 0.000 1.127 181 S HN 0.673 nan 8.310 nan 0.000 0.474 182 V N 2.148 122.081 119.914 0.031 0.000 2.328 182 V HA 0.438 4.562 4.120 0.006 0.000 0.278 182 V C -0.518 175.589 176.094 0.022 0.000 1.021 182 V CA -0.334 61.982 62.300 0.026 0.000 0.838 182 V CB 0.790 32.624 31.823 0.019 0.000 0.999 182 V HN 0.885 nan 8.190 nan 0.000 0.447 183 M N 6.326 125.940 119.600 0.024 0.000 2.066 183 M HA 0.442 4.926 4.480 0.006 0.000 0.340 183 M C 0.361 176.670 176.300 0.016 0.000 1.053 183 M CA -0.387 54.926 55.300 0.021 0.000 0.983 183 M CB 1.181 33.797 32.600 0.026 0.000 1.520 183 M HN 0.490 nan 8.290 nan 0.000 0.428 184 I N 0.285 120.862 120.570 0.013 0.000 4.896 184 I HA -0.451 3.722 4.170 0.006 0.000 0.038 184 I C 1.174 177.295 176.117 0.008 0.000 0.635 184 I CA 1.554 62.860 61.300 0.010 0.000 0.268 184 I CB -1.469 36.537 38.000 0.009 0.000 0.352 184 I HN 0.711 nan 8.210 nan 0.000 0.150 185 Q N 1.610 121.413 119.800 0.005 0.000 2.171 185 Q HA 0.315 4.658 4.340 0.006 0.000 0.218 185 Q C 0.107 176.104 176.000 -0.005 0.000 0.822 185 Q CA 0.289 56.093 55.803 0.001 0.000 0.987 185 Q CB 0.985 29.722 28.738 -0.001 0.000 1.144 185 Q HN 0.529 nan 8.270 nan 0.000 0.494 186 R N -0.077 120.423 120.500 0.001 0.000 2.534 186 R HA 0.447 4.791 4.340 0.006 0.000 0.301 186 R C -0.563 175.744 176.300 0.012 0.000 0.961 186 R CA -0.579 55.518 56.100 -0.004 0.000 0.871 186 R CB 2.274 32.575 30.300 0.002 0.000 1.170 186 R HN -0.152 nan 8.270 nan 0.000 0.446 187 V N 5.322 125.235 119.914 -0.001 0.000 2.475 187 V HA -0.131 3.993 4.120 0.006 0.000 0.292 187 V C 0.420 176.583 176.094 0.116 0.000 1.003 187 V CA 0.319 62.644 62.300 0.042 0.000 1.120 187 V CB -0.111 31.706 31.823 -0.009 0.000 0.937 187 V HN 0.899 nan 8.190 nan 0.000 0.476 188 N N 4.093 122.858 118.700 0.109 0.000 2.678 188 N HA -0.263 4.481 4.740 0.006 0.000 0.249 188 N C 1.220 176.781 175.510 0.086 0.000 1.119 188 N CA 1.600 54.712 53.050 0.102 0.000 0.718 188 N CB -1.255 37.309 38.487 0.128 0.000 1.060 188 N HN 1.462 nan 8.380 nan 0.000 0.552 189 G N -3.054 105.786 108.800 0.066 0.000 2.179 189 G HA2 -0.349 3.615 3.960 0.006 0.000 0.260 189 G HA3 -0.349 3.615 3.960 0.006 0.000 0.260 189 G C 0.900 175.834 174.900 0.057 0.000 0.977 189 G CA 0.925 46.055 45.100 0.051 0.000 0.641 189 G HN 0.524 nan 8.290 nan 0.000 0.533 190 S N -1.178 114.572 115.700 0.083 0.000 2.811 190 S HA 0.410 4.884 4.470 0.006 0.000 0.237 190 S C 0.545 175.159 174.600 0.025 0.000 1.038 190 S CA 0.135 58.388 58.200 0.089 0.000 0.881 190 S CB 0.302 63.607 63.200 0.176 0.000 0.815 190 S HN 0.281 nan 8.310 nan 0.000 0.582 191 L N 2.312 123.521 121.223 -0.024 0.000 2.281 191 L HA 0.475 4.819 4.340 0.006 0.000 0.285 191 L C 0.997 177.773 176.870 -0.157 0.000 1.074 191 L CA -0.121 54.607 54.840 -0.187 0.000 0.817 191 L CB 0.985 42.775 42.059 -0.448 0.000 1.168 191 L HN 0.275 nan 8.230 nan 0.000 0.434 192 A N 4.265 126.981 122.820 -0.173 0.000 2.119 192 A HA 0.195 4.519 4.320 0.006 0.000 0.216 192 A C 0.471 177.998 177.584 -0.095 0.000 1.152 192 A CA 0.803 52.773 52.037 -0.110 0.000 0.708 192 A CB -0.354 18.587 19.000 -0.097 0.000 0.805 192 A HN 0.488 nan 8.150 nan 0.000 0.460 193 V N -2.520 117.312 119.914 -0.136 0.000 2.815 193 V HA 0.633 4.756 4.120 0.006 0.000 0.314 193 V C 0.694 176.730 176.094 -0.097 0.000 1.064 193 V CA 0.043 62.294 62.300 -0.081 0.000 0.952 193 V CB 1.496 33.280 31.823 -0.065 0.000 1.020 193 V HN 0.359 nan 8.190 nan 0.000 0.439 194 S N 1.469 117.148 115.700 -0.036 0.000 2.512 194 S HA 0.374 4.848 4.470 0.006 0.000 0.216 194 S C 0.612 175.170 174.600 -0.070 0.000 1.006 194 S CA -0.419 57.751 58.200 -0.051 0.000 0.915 194 S CB 0.006 63.199 63.200 -0.012 0.000 0.824 194 S HN 0.798 nan 8.310 nan 0.000 0.497 195 R N 0.751 121.219 120.500 -0.053 0.000 2.628 195 R HA 0.833 5.177 4.340 0.006 0.000 0.288 195 R C -1.259 175.044 176.300 0.004 0.000 0.980 195 R CA -0.249 55.804 56.100 -0.077 0.000 0.891 195 R CB 2.221 32.368 30.300 -0.255 0.000 1.188 195 R HN 0.308 nan 8.270 nan 0.000 0.450 196 A N 2.704 125.533 122.820 0.015 0.000 2.597 196 A HA 0.452 4.775 4.320 0.006 0.000 0.292 196 A C -1.556 176.057 177.584 0.049 0.000 1.057 196 A CA -0.791 51.278 52.037 0.054 0.000 0.674 196 A CB 1.098 20.101 19.000 0.005 0.000 1.278 196 A HN 0.536 nan 8.150 nan 0.000 0.416 197 L N 1.622 122.886 121.223 0.069 0.000 2.375 197 L HA 0.616 4.959 4.340 0.006 0.000 0.271 197 L C 1.368 178.132 176.870 -0.177 0.000 1.107 197 L CA 1.096 55.932 54.840 -0.006 0.000 0.806 197 L CB 0.883 42.963 42.059 0.035 0.000 1.146 197 L HN 1.857 nan 8.230 nan 0.000 0.447 198 G N 1.052 109.572 108.800 -0.466 0.000 2.512 198 G HA2 -0.283 3.681 3.960 0.006 0.000 0.254 198 G HA3 -0.283 3.681 3.960 0.006 0.000 0.254 198 G C -0.204 174.185 174.900 -0.853 0.000 1.199 198 G CA -0.133 44.368 45.100 -0.997 0.000 0.941 198 G HN 0.780 nan 8.290 nan 0.000 0.569 199 D N -0.815 119.314 120.400 -0.451 0.000 2.686 199 D HA -0.164 4.480 4.640 0.006 0.000 0.235 199 D C 1.140 177.425 176.300 -0.025 0.000 1.160 199 D CA 1.402 55.342 54.000 -0.100 0.000 0.645 199 D CB -1.096 39.702 40.800 -0.003 0.000 1.039 199 D HN 0.450 nan 8.370 nan 0.000 0.423 200 F N 0.679 120.698 119.950 0.115 0.000 2.250 200 F HA -0.136 4.394 4.527 0.006 0.000 0.301 200 F C 2.178 178.014 175.800 0.061 0.000 1.077 200 F CA 0.993 59.036 58.000 0.073 0.000 1.348 200 F CB -0.193 38.822 39.000 0.025 0.000 1.040 200 F HN -0.007 nan 8.300 nan 0.000 0.509 201 D N -1.248 119.270 120.400 0.196 0.000 2.218 201 D HA -0.199 4.444 4.640 0.006 0.000 0.204 201 D C 1.690 177.952 176.300 -0.063 0.000 0.976 201 D CA 1.269 55.285 54.000 0.028 0.000 0.853 201 D CB -0.534 40.219 40.800 -0.078 0.000 0.939 201 D HN 0.344 nan 8.370 nan 0.000 0.481 202 Y N 0.266 120.606 120.300 0.067 0.000 2.490 202 Y HA 0.134 4.688 4.550 0.006 0.000 0.281 202 Y C 0.874 176.809 175.900 0.058 0.000 1.174 202 Y CA 0.418 58.549 58.100 0.051 0.000 1.295 202 Y CB 0.332 38.810 38.460 0.030 0.000 1.062 202 Y HN -0.198 nan 8.280 nan 0.000 0.522 203 K N -0.635 119.882 120.400 0.195 0.000 3.010 203 K HA 0.304 4.628 4.320 0.006 0.000 0.211 203 K C -0.561 176.099 176.600 0.101 0.000 1.146 203 K CA -0.033 56.352 56.287 0.163 0.000 1.070 203 K CB 0.055 32.688 32.500 0.221 0.000 0.908 203 K HN 0.141 nan 8.250 nan 0.000 0.463 204 C N 0.650 119.991 119.300 0.068 0.000 2.859 204 C HA 0.226 4.690 4.460 0.006 0.000 0.256 204 C C 0.498 175.519 174.990 0.051 0.000 1.660 204 C CA -0.753 58.280 59.018 0.025 0.000 1.755 204 C CB -0.563 27.200 27.740 0.039 0.000 3.127 204 C HN 0.133 nan 8.230 nan 0.000 0.494 205 V N 2.306 122.254 119.914 0.056 0.000 2.508 205 V HA 0.124 4.248 4.120 0.006 0.000 0.281 205 V C 0.618 176.753 176.094 0.068 0.000 1.041 205 V CA 0.262 62.620 62.300 0.096 0.000 1.016 205 V CB 0.011 31.880 31.823 0.077 0.000 0.984 205 V HN 0.568 nan 8.190 nan 0.000 0.478 206 H N 3.180 122.260 119.070 0.015 0.000 2.707 206 H HA 0.202 4.761 4.556 0.006 0.000 0.359 206 H C 1.280 176.616 175.328 0.013 0.000 1.113 206 H CA 0.729 56.784 56.048 0.012 0.000 1.422 206 H CB 0.965 30.731 29.762 0.006 0.000 1.443 206 H HN 1.012 nan 8.280 nan 0.000 0.591 207 G N 3.034 111.886 108.800 0.086 0.000 2.371 207 G HA2 -0.250 3.713 3.960 0.006 0.000 0.299 207 G HA3 -0.250 3.713 3.960 0.006 0.000 0.299 207 G C -0.252 174.673 174.900 0.042 0.000 1.014 207 G CA 0.224 45.358 45.100 0.056 0.000 1.097 207 G HN 0.423 nan 8.290 nan 0.000 0.512 208 K N -0.411 120.006 120.400 0.028 0.000 2.550 208 K HA 0.538 4.862 4.320 0.006 0.000 0.252 208 K C 0.754 177.364 176.600 0.017 0.000 0.943 208 K CA -0.151 56.152 56.287 0.026 0.000 0.806 208 K CB 1.608 34.129 32.500 0.035 0.000 1.289 208 K HN 0.526 nan 8.250 nan 0.000 0.435 209 G N 2.287 111.098 108.800 0.018 0.000 2.750 209 G HA2 0.092 4.056 3.960 0.006 0.000 0.250 209 G HA3 0.092 4.056 3.960 0.006 0.000 0.250 209 G C -1.561 173.355 174.900 0.025 0.000 1.230 209 G CA -0.688 44.422 45.100 0.018 0.000 0.883 209 G HN 0.230 nan 8.290 nan 0.000 0.573 210 P HA -0.076 nan 4.420 nan 0.000 0.216 210 P C 1.912 179.242 177.300 0.049 0.000 1.150 210 P CA 2.055 65.184 63.100 0.048 0.000 0.837 210 P CB 0.036 31.770 31.700 0.056 0.000 0.786 211 T N -4.008 110.568 114.554 0.036 0.000 3.219 211 T HA 0.137 4.490 4.350 0.006 0.000 0.249 211 T C 0.863 175.574 174.700 0.017 0.000 1.099 211 T CA 0.237 62.351 62.100 0.023 0.000 0.988 211 T CB -0.691 68.186 68.868 0.015 0.000 0.999 211 T HN 0.141 nan 8.240 nan 0.000 0.550 212 E N 0.216 120.432 120.200 0.026 0.000 2.714 212 E HA 0.161 4.515 4.350 0.006 0.000 0.219 212 E C 0.242 176.863 176.600 0.036 0.000 0.979 212 E CA -0.382 56.034 56.400 0.026 0.000 1.092 212 E CB 0.540 30.255 29.700 0.025 0.000 1.049 212 E HN 0.475 nan 8.360 nan 0.000 0.487 213 Q N 0.236 120.063 119.800 0.045 0.000 2.189 213 Q HA 0.230 4.573 4.340 0.006 0.000 0.193 213 Q C 1.605 177.648 176.000 0.072 0.000 1.034 213 Q CA -0.167 55.674 55.803 0.064 0.000 1.062 213 Q CB 0.888 29.675 28.738 0.081 0.000 1.118 213 Q HN 0.155 nan 8.270 nan 0.000 0.569 214 L N -0.290 121.000 121.223 0.111 0.000 2.042 214 L HA -0.108 4.236 4.340 0.006 0.000 0.210 214 L C 0.685 177.602 176.870 0.078 0.000 1.076 214 L CA 1.024 55.944 54.840 0.132 0.000 0.749 214 L CB -0.049 42.167 42.059 0.261 0.000 0.893 214 L HN 0.154 nan 8.230 nan 0.000 0.432 215 V N -0.763 119.197 119.914 0.076 0.000 2.444 215 V HA 0.256 4.380 4.120 0.006 0.000 0.294 215 V C -0.104 175.996 176.094 0.011 0.000 1.022 215 V CA -0.503 61.795 62.300 -0.002 0.000 0.850 215 V CB 1.573 33.357 31.823 -0.065 0.000 0.992 215 V HN 0.096 nan 8.190 nan 0.000 0.426 216 S N 6.116 121.804 115.700 -0.021 0.000 2.554 216 S HA 0.525 4.999 4.470 0.006 0.000 0.278 216 S C -1.679 172.917 174.600 -0.006 0.000 1.242 216 S CA -1.402 56.788 58.200 -0.016 0.000 1.051 216 S CB 1.613 64.778 63.200 -0.057 0.000 0.986 216 S HN 0.671 nan 8.310 nan 0.000 0.502 217 P HA 0.173 nan 4.420 nan 0.000 0.262 217 P C -0.193 177.175 177.300 0.114 0.000 1.304 217 P CA -0.035 63.137 63.100 0.121 0.000 0.859 217 P CB 0.009 31.806 31.700 0.162 0.000 1.310 218 E N 2.789 122.987 120.200 -0.004 0.000 2.299 218 E HA 0.155 4.509 4.350 0.006 0.000 0.272 218 E C -1.914 174.574 176.600 -0.188 0.000 1.043 218 E CA -2.152 54.212 56.400 -0.060 0.000 0.895 218 E CB 0.734 30.400 29.700 -0.058 0.000 1.011 218 E HN 0.198 nan 8.360 nan 0.000 0.432 219 P HA 0.116 nan 4.420 nan 0.000 0.276 219 P C -1.017 176.174 177.300 -0.182 0.000 1.252 219 P CA -0.262 62.571 63.100 -0.444 0.000 0.802 219 P CB 0.910 32.038 31.700 -0.954 0.000 1.035 220 E N 0.363 120.525 120.200 -0.062 0.000 2.158 220 E HA 0.428 4.782 4.350 0.006 0.000 0.271 220 E C -1.304 175.238 176.600 -0.098 0.000 0.911 220 E CA -0.843 55.535 56.400 -0.036 0.000 0.767 220 E CB 1.121 30.898 29.700 0.128 0.000 1.120 220 E HN 0.107 nan 8.360 nan 0.000 0.405 221 V N 4.381 124.159 119.914 -0.226 0.000 2.540 221 V HA 0.375 4.499 4.120 0.006 0.000 0.302 221 V C -1.018 174.879 176.094 -0.329 0.000 1.035 221 V CA -0.787 61.439 62.300 -0.123 0.000 0.873 221 V CB 1.631 33.450 31.823 -0.006 0.000 0.992 221 V HN 0.736 nan 8.190 nan 0.000 0.428 222 H N 1.538 120.695 119.070 0.146 0.000 2.609 222 H HA 0.435 4.995 4.556 0.006 0.000 0.344 222 H C -0.992 174.359 175.328 0.039 0.000 1.040 222 H CA -0.593 55.465 56.048 0.016 0.000 1.216 222 H CB 1.735 31.365 29.762 -0.221 0.000 1.529 222 H HN 0.672 nan 8.280 nan 0.000 0.519 223 D N 3.507 124.007 120.400 0.166 0.000 2.313 223 D HA 0.213 4.857 4.640 0.006 0.000 0.239 223 D C -0.616 175.676 176.300 -0.014 0.000 1.142 223 D CA -0.237 53.813 54.000 0.084 0.000 0.847 223 D CB 0.482 41.384 40.800 0.170 0.000 1.082 223 D HN 0.403 nan 8.370 nan 0.000 0.480 224 I N 3.247 123.767 120.570 -0.084 0.000 2.378 224 I HA 0.192 4.365 4.170 0.006 0.000 0.291 224 I C 0.643 176.674 176.117 -0.144 0.000 0.992 224 I CA -0.816 60.431 61.300 -0.088 0.000 1.154 224 I CB 1.539 39.496 38.000 -0.071 0.000 1.315 224 I HN 0.241 nan 8.210 nan 0.000 0.448 225 E N 6.258 126.367 120.200 -0.151 0.000 2.344 225 E HA 0.191 4.545 4.350 0.006 0.000 0.270 225 E C -0.294 176.119 176.600 -0.313 0.000 1.021 225 E CA -0.358 55.860 56.400 -0.303 0.000 0.887 225 E CB 0.853 30.412 29.700 -0.236 0.000 0.997 225 E HN 0.408 nan 8.360 nan 0.000 0.429 226 R N 1.204 121.472 120.500 -0.387 0.000 2.641 226 R HA 0.124 4.467 4.340 0.006 0.000 0.269 226 R C -0.016 176.091 176.300 -0.322 0.000 1.074 226 R CA 0.097 55.984 56.100 -0.356 0.000 1.133 226 R CB 0.820 30.921 30.300 -0.332 0.000 1.029 226 R HN 0.294 nan 8.270 nan 0.000 0.488 227 S N 1.015 116.499 115.700 -0.360 0.000 2.745 227 S HA 0.060 4.534 4.470 0.006 0.000 0.283 227 S C 0.619 175.051 174.600 -0.281 0.000 1.170 227 S CA -0.697 57.330 58.200 -0.288 0.000 1.119 227 S CB 1.244 64.272 63.200 -0.286 0.000 1.035 227 S HN 0.687 nan 8.310 nan 0.000 0.483 228 E N 3.960 124.039 120.200 -0.201 0.000 2.070 228 E HA -0.215 4.139 4.350 0.006 0.000 0.197 228 E C 1.279 177.808 176.600 -0.120 0.000 1.004 228 E CA 2.366 58.679 56.400 -0.144 0.000 0.805 228 E CB -0.041 29.604 29.700 -0.091 0.000 0.744 228 E HN 0.840 nan 8.360 nan 0.000 0.451 229 E N -0.583 119.550 120.200 -0.112 0.000 2.112 229 E HA -0.082 4.272 4.350 0.006 0.000 0.190 229 E C 1.334 177.878 176.600 -0.093 0.000 0.979 229 E CA 1.353 57.703 56.400 -0.083 0.000 0.814 229 E CB 0.107 29.766 29.700 -0.068 0.000 0.762 229 E HN 0.287 nan 8.360 nan 0.000 0.460 230 D N -0.004 120.312 120.400 -0.140 0.000 2.388 230 D HA 0.007 4.651 4.640 0.006 0.000 0.208 230 D C -0.301 175.885 176.300 -0.191 0.000 1.035 230 D CA 0.210 54.123 54.000 -0.144 0.000 0.875 230 D CB 0.115 40.823 40.800 -0.153 0.000 0.984 230 D HN -0.013 nan 8.370 nan 0.000 0.508 231 D N 1.365 121.590 120.400 -0.291 0.000 2.401 231 D HA 0.056 4.700 4.640 0.006 0.000 0.254 231 D C 1.168 177.397 176.300 -0.119 0.000 1.192 231 D CA 0.404 54.160 54.000 -0.406 0.000 0.885 231 D CB 1.380 41.587 40.800 -0.988 0.000 1.147 231 D HN 0.136 nan 8.370 nan 0.000 0.478 232 Q N 1.651 121.460 119.800 0.015 0.000 2.525 232 Q HA 0.185 4.529 4.340 0.006 0.000 0.203 232 Q C -0.042 176.181 176.000 0.372 0.000 0.947 232 Q CA 0.332 56.209 55.803 0.124 0.000 0.881 232 Q CB 0.691 29.366 28.738 -0.104 0.000 1.049 232 Q HN 0.583 nan 8.270 nan 0.000 0.600 233 F N -1.504 118.630 119.950 0.307 0.000 2.719 233 F HA 0.584 5.114 4.527 0.006 0.000 0.309 233 F C -1.617 174.306 175.800 0.205 0.000 1.138 233 F CA -1.416 56.686 58.000 0.170 0.000 0.943 233 F CB 0.861 39.888 39.000 0.044 0.000 1.304 233 F HN -0.209 nan 8.300 nan 0.000 0.445 234 I N 3.002 123.793 120.570 0.369 0.000 2.433 234 I HA 0.527 4.700 4.170 0.006 0.000 0.292 234 I C -0.855 175.449 176.117 0.311 0.000 1.001 234 I CA -0.812 60.692 61.300 0.341 0.000 1.119 234 I CB 2.051 40.154 38.000 0.171 0.000 1.289 234 I HN 0.512 nan 8.210 nan 0.000 0.438 235 I N 6.930 127.743 120.570 0.405 0.000 2.406 235 I HA 0.458 4.632 4.170 0.006 0.000 0.290 235 I C -0.790 175.563 176.117 0.393 0.000 0.999 235 I CA -0.588 60.914 61.300 0.336 0.000 1.124 235 I CB 1.526 39.762 38.000 0.393 0.000 1.289 235 I HN 0.287 nan 8.210 nan 0.000 0.441 236 L N 6.094 127.470 121.223 0.254 0.000 2.346 236 L HA 0.927 5.271 4.340 0.006 0.000 0.276 236 L C -0.256 176.749 176.870 0.225 0.000 1.006 236 L CA -0.473 54.538 54.840 0.285 0.000 0.817 236 L CB 1.950 44.091 42.059 0.137 0.000 1.272 236 L HN 0.759 nan 8.230 nan 0.000 0.421 237 A N 1.250 124.281 122.820 0.352 0.000 2.604 237 A HA 0.635 4.959 4.320 0.006 0.000 0.295 237 A C -0.481 177.265 177.584 0.270 0.000 1.067 237 A CA -0.729 51.391 52.037 0.138 0.000 0.683 237 A CB 1.045 19.879 19.000 -0.278 0.000 1.281 237 A HN 0.888 nan 8.150 nan 0.000 0.407 238 C N 0.791 120.170 119.300 0.131 0.000 2.639 238 C HA 0.522 4.985 4.460 0.006 0.000 0.360 238 C C 1.517 176.629 174.990 0.205 0.000 1.351 238 C CA 0.447 59.571 59.018 0.176 0.000 2.408 238 C CB 0.156 27.968 27.740 0.119 0.000 2.517 238 C HN 0.970 nan 8.230 nan 0.000 0.696 239 D N 0.470 121.016 120.400 0.243 0.000 2.354 239 D HA -0.048 4.596 4.640 0.006 0.000 0.216 239 D C 1.853 178.225 176.300 0.121 0.000 0.970 239 D CA 1.546 55.688 54.000 0.237 0.000 0.905 239 D CB -0.965 39.938 40.800 0.172 0.000 0.903 239 D HN 0.895 nan 8.370 nan 0.000 0.508 240 G N 0.379 109.219 108.800 0.068 0.000 2.448 240 G HA2 -0.138 3.825 3.960 0.006 0.000 0.219 240 G HA3 -0.138 3.825 3.960 0.006 0.000 0.219 240 G C 1.528 176.405 174.900 -0.038 0.000 1.127 240 G CA 0.544 45.663 45.100 0.032 0.000 0.766 240 G HN 0.276 nan 8.290 nan 0.000 0.552 241 I N -0.817 119.670 120.570 -0.139 0.000 2.522 241 I HA 0.087 4.260 4.170 0.006 0.000 0.240 241 I C 2.397 178.365 176.117 -0.249 0.000 1.078 241 I CA 0.355 61.474 61.300 -0.302 0.000 1.422 241 I CB -1.327 36.314 38.000 -0.599 0.000 1.188 241 I HN 0.290 nan 8.210 nan 0.000 0.442 242 W N 1.928 123.228 121.300 0.001 0.000 2.387 242 W HA -0.183 4.481 4.660 0.006 0.000 0.272 242 W C 2.067 178.571 176.519 -0.024 0.000 1.224 242 W CA 0.386 57.720 57.345 -0.018 0.000 1.210 242 W CB -0.737 28.712 29.460 -0.020 0.000 1.125 242 W HN 0.166 nan 8.180 nan 0.000 0.572 243 D N 0.161 120.654 120.400 0.155 0.000 2.149 243 D HA -0.168 4.475 4.640 0.006 0.000 0.198 243 D C 2.215 178.546 176.300 0.051 0.000 0.990 243 D CA 2.236 56.291 54.000 0.091 0.000 0.839 243 D CB -0.495 40.344 40.800 0.065 0.000 0.948 243 D HN 0.265 nan 8.370 nan 0.000 0.460 244 V N -3.422 116.505 119.914 0.020 0.000 3.578 244 V HA 0.339 4.463 4.120 0.006 0.000 0.290 244 V C 0.561 176.642 176.094 -0.021 0.000 1.376 244 V CA -0.143 62.151 62.300 -0.010 0.000 1.083 244 V CB 0.052 31.856 31.823 -0.032 0.000 0.911 244 V HN -0.088 nan 8.190 nan 0.000 0.433 245 M N 0.907 120.508 119.600 0.002 0.000 2.386 245 M HA 0.700 5.183 4.480 0.006 0.000 0.293 245 M C 0.225 176.608 176.300 0.138 0.000 1.120 245 M CA -0.180 55.128 55.300 0.013 0.000 0.909 245 M CB 2.310 34.872 32.600 -0.062 0.000 1.661 245 M HN 0.242 nan 8.290 nan 0.000 0.452 246 G N 0.949 109.811 108.800 0.104 0.000 2.528 246 G HA2 0.246 4.210 3.960 0.006 0.000 0.289 246 G HA3 0.246 4.210 3.960 0.006 0.000 0.289 246 G C 0.478 175.477 174.900 0.166 0.000 1.192 246 G CA -0.498 44.663 45.100 0.102 0.000 0.921 246 G HN 0.786 nan 8.290 nan 0.000 0.512 247 N N 0.147 118.853 118.700 0.009 0.000 2.011 247 N HA -0.164 4.580 4.740 0.006 0.000 0.199 247 N C 1.960 177.514 175.510 0.074 0.000 1.047 247 N CA 1.715 54.757 53.050 -0.013 0.000 0.863 247 N CB -0.358 37.881 38.487 -0.414 0.000 1.056 247 N HN 0.643 nan 8.380 nan 0.000 0.427 248 E N 1.021 121.223 120.200 0.003 0.000 2.058 248 E HA -0.122 4.232 4.350 0.006 0.000 0.194 248 E C 1.906 178.560 176.600 0.090 0.000 0.997 248 E CA 1.097 57.521 56.400 0.041 0.000 0.801 248 E CB -0.116 29.589 29.700 0.007 0.000 0.746 248 E HN 0.433 nan 8.360 nan 0.000 0.450 249 E N -0.344 119.903 120.200 0.079 0.000 2.049 249 E HA -0.231 4.123 4.350 0.006 0.000 0.198 249 E C 2.047 178.738 176.600 0.152 0.000 1.007 249 E CA 1.238 57.691 56.400 0.088 0.000 0.809 249 E CB -0.205 29.521 29.700 0.044 0.000 0.749 249 E HN 0.144 nan 8.360 nan 0.000 0.450 250 L N 0.690 122.016 121.223 0.170 0.000 2.109 250 L HA -0.097 4.246 4.340 0.006 0.000 0.207 250 L C 2.383 179.408 176.870 0.259 0.000 1.086 250 L CA 1.420 56.379 54.840 0.198 0.000 0.760 250 L CB -0.560 41.572 42.059 0.122 0.000 0.910 250 L HN 0.233 nan 8.230 nan 0.000 0.437 251 C N -0.250 119.220 119.300 0.284 0.000 2.446 251 C HA -0.134 4.330 4.460 0.006 0.000 0.277 251 C C 2.448 177.630 174.990 0.320 0.000 1.275 251 C CA 1.065 60.302 59.018 0.366 0.000 1.727 251 C CB -0.969 26.942 27.740 0.285 0.000 2.010 251 C HN 0.605 nan 8.230 nan 0.000 0.486 252 D N -0.405 120.129 120.400 0.224 0.000 2.144 252 D HA -0.095 4.548 4.640 0.006 0.000 0.199 252 D C 1.776 178.182 176.300 0.178 0.000 0.984 252 D CA 1.146 55.253 54.000 0.179 0.000 0.834 252 D CB -0.587 40.297 40.800 0.139 0.000 0.955 252 D HN 0.570 nan 8.370 nan 0.000 0.465 253 F N 1.283 121.260 119.950 0.045 0.000 2.113 253 F HA -0.161 4.370 4.527 0.007 0.000 0.297 253 F C 2.185 177.966 175.800 -0.032 0.000 1.103 253 F CA 0.874 58.875 58.000 0.003 0.000 1.248 253 F CB -0.523 38.468 39.000 -0.014 0.000 0.999 253 F HN -0.224 nan 8.300 nan 0.000 0.475 254 V N 1.273 121.073 119.914 -0.192 0.000 2.287 254 V HA -0.339 3.785 4.120 0.006 0.000 0.248 254 V C 2.656 178.503 176.094 -0.410 0.000 1.053 254 V CA 2.334 64.381 62.300 -0.422 0.000 1.027 254 V CB -0.802 30.763 31.823 -0.430 0.000 0.646 254 V HN 0.343 nan 8.190 nan 0.000 0.447 255 R N 0.565 120.968 120.500 -0.161 0.000 2.112 255 R HA -0.258 4.086 4.340 0.006 0.000 0.242 255 R C 2.672 178.910 176.300 -0.104 0.000 1.137 255 R CA 2.406 58.495 56.100 -0.018 0.000 0.944 255 R CB -0.573 29.826 30.300 0.164 0.000 0.857 255 R HN 0.660 nan 8.270 nan 0.000 0.435 256 S N 0.191 115.814 115.700 -0.128 0.000 2.374 256 S HA -0.177 4.297 4.470 0.006 0.000 0.227 256 S C 1.993 176.464 174.600 -0.215 0.000 1.037 256 S CA 1.102 59.222 58.200 -0.133 0.000 1.024 256 S CB -0.332 62.815 63.200 -0.089 0.000 0.861 256 S HN 0.345 nan 8.310 nan 0.000 0.456 257 R N 1.285 121.550 120.500 -0.393 0.000 2.075 257 R HA 0.196 4.540 4.340 0.006 0.000 0.232 257 R C 2.485 178.638 176.300 -0.244 0.000 1.126 257 R CA 1.137 57.015 56.100 -0.371 0.000 0.963 257 R CB -1.506 28.462 30.300 -0.553 0.000 0.858 257 R HN 0.482 nan 8.270 nan 0.000 0.435 258 L N 1.062 122.136 121.223 -0.248 0.000 2.127 258 L HA -0.151 4.193 4.340 0.006 0.000 0.211 258 L C 1.702 178.509 176.870 -0.104 0.000 1.089 258 L CA 1.264 55.998 54.840 -0.176 0.000 0.757 258 L CB -0.366 41.581 42.059 -0.188 0.000 0.899 258 L HN 0.225 nan 8.230 nan 0.000 0.434 259 E N -1.012 119.134 120.200 -0.089 0.000 2.526 259 E HA -0.073 4.281 4.350 0.006 0.000 0.198 259 E C 1.472 178.040 176.600 -0.053 0.000 1.091 259 E CA 0.072 56.441 56.400 -0.053 0.000 0.880 259 E CB 0.393 30.072 29.700 -0.036 0.000 0.873 259 E HN 0.293 nan 8.360 nan 0.000 0.527 260 V N -0.464 119.407 119.914 -0.072 0.000 3.350 260 V HA 0.045 4.169 4.120 0.006 0.000 0.246 260 V C 0.243 176.300 176.094 -0.061 0.000 1.363 260 V CA 0.745 63.008 62.300 -0.062 0.000 1.162 260 V CB 1.506 33.288 31.823 -0.069 0.000 0.947 260 V HN 0.105 nan 8.190 nan 0.000 0.454 261 T N -0.375 114.132 114.554 -0.078 0.000 2.900 261 T HA 0.409 4.763 4.350 0.006 0.000 0.303 261 T C -0.397 174.255 174.700 -0.080 0.000 1.142 261 T CA -0.096 61.960 62.100 -0.073 0.000 1.007 261 T CB 1.987 70.806 68.868 -0.081 0.000 1.156 261 T HN 0.281 nan 8.240 nan 0.000 0.490 262 D N -1.135 119.225 120.400 -0.068 0.000 2.395 262 D HA 0.078 4.722 4.640 0.006 0.000 0.213 262 D C -0.077 176.175 176.300 -0.079 0.000 1.110 262 D CA -0.236 53.722 54.000 -0.069 0.000 0.835 262 D CB 0.161 40.932 40.800 -0.050 0.000 0.965 262 D HN 0.428 nan 8.370 nan 0.000 0.505 263 D N 1.191 121.542 120.400 -0.081 0.000 2.365 263 D HA 0.069 4.712 4.640 0.006 0.000 0.237 263 D C 1.201 177.440 176.300 -0.101 0.000 1.190 263 D CA -0.271 53.678 54.000 -0.084 0.000 0.867 263 D CB 0.832 41.590 40.800 -0.070 0.000 1.050 263 D HN 0.079 nan 8.370 nan 0.000 0.491 264 L N 2.848 124.003 121.223 -0.113 0.000 2.179 264 L HA -0.041 4.303 4.340 0.006 0.000 0.208 264 L C 2.078 178.881 176.870 -0.113 0.000 1.096 264 L CA 0.596 55.360 54.840 -0.127 0.000 0.779 264 L CB -0.144 41.833 42.059 -0.136 0.000 0.922 264 L HN 0.411 nan 8.230 nan 0.000 0.443 265 E N 0.521 120.661 120.200 -0.101 0.000 2.077 265 E HA -0.254 4.100 4.350 0.006 0.000 0.193 265 E C 2.134 178.692 176.600 -0.071 0.000 0.989 265 E CA 1.075 57.428 56.400 -0.079 0.000 0.800 265 E CB -0.006 29.652 29.700 -0.070 0.000 0.746 265 E HN 0.317 nan 8.360 nan 0.000 0.452 266 K N 0.954 121.311 120.400 -0.073 0.000 2.057 266 K HA -0.144 4.180 4.320 0.006 0.000 0.207 266 K C 2.122 178.677 176.600 -0.074 0.000 1.049 266 K CA 1.050 57.299 56.287 -0.063 0.000 0.931 266 K CB 0.016 32.480 32.500 -0.061 0.000 0.714 266 K HN -0.024 nan 8.250 nan 0.000 0.440 267 V N 1.003 120.853 119.914 -0.107 0.000 2.295 267 V HA -0.343 3.781 4.120 0.006 0.000 0.246 267 V C 2.505 178.535 176.094 -0.107 0.000 1.049 267 V CA 1.819 64.033 62.300 -0.143 0.000 1.024 267 V CB -0.484 31.215 31.823 -0.205 0.000 0.648 267 V HN 0.512 nan 8.190 nan 0.000 0.447 268 C N 0.271 119.513 119.300 -0.096 0.000 2.425 268 C HA -0.123 4.341 4.460 0.006 0.000 0.277 268 C C 2.654 177.615 174.990 -0.049 0.000 1.280 268 C CA 0.926 59.899 59.018 -0.075 0.000 1.744 268 C CB -1.508 26.187 27.740 -0.075 0.000 1.989 268 C HN 0.632 nan 8.230 nan 0.000 0.491 269 N N 1.002 119.677 118.700 -0.042 0.000 2.166 269 N HA -0.117 4.627 4.740 0.006 0.000 0.186 269 N C 1.607 177.111 175.510 -0.010 0.000 1.019 269 N CA 1.247 54.279 53.050 -0.030 0.000 0.856 269 N CB -0.453 38.018 38.487 -0.027 0.000 0.993 269 N HN 0.645 nan 8.380 nan 0.000 0.426 270 E N 0.098 120.310 120.200 0.020 0.000 2.107 270 E HA -0.048 4.306 4.350 0.006 0.000 0.191 270 E C 1.948 178.656 176.600 0.181 0.000 0.982 270 E CA 0.539 57.004 56.400 0.108 0.000 0.809 270 E CB 0.106 29.880 29.700 0.124 0.000 0.756 270 E HN 0.056 nan 8.360 nan 0.000 0.459 271 V N 0.875 120.880 119.914 0.152 0.000 2.287 271 V HA -0.245 3.879 4.120 0.006 0.000 0.248 271 V C 2.286 178.352 176.094 -0.046 0.000 1.053 271 V CA 1.407 63.770 62.300 0.105 0.000 1.027 271 V CB -0.411 31.415 31.823 0.005 0.000 0.646 271 V HN 0.142 nan 8.190 nan 0.000 0.447 272 V N 0.022 119.896 119.914 -0.067 0.000 2.379 272 V HA -0.199 3.925 4.120 0.006 0.000 0.245 272 V C 2.278 178.264 176.094 -0.180 0.000 1.044 272 V CA 2.065 64.298 62.300 -0.111 0.000 1.036 272 V CB -0.591 31.183 31.823 -0.082 0.000 0.664 272 V HN 0.562 nan 8.190 nan 0.000 0.453 273 D N -0.193 120.097 120.400 -0.184 0.000 2.084 273 D HA -0.135 4.509 4.640 0.006 0.000 0.196 273 D C 2.266 178.316 176.300 -0.417 0.000 0.985 273 D CA 1.858 55.633 54.000 -0.375 0.000 0.826 273 D CB -0.596 40.108 40.800 -0.160 0.000 0.978 273 D HN 0.336 nan 8.370 nan 0.000 0.456 274 T N 0.528 114.991 114.554 -0.152 0.000 2.685 274 T HA -0.210 4.143 4.350 0.006 0.000 0.268 274 T C 2.229 176.825 174.700 -0.173 0.000 1.034 274 T CA 1.223 63.238 62.100 -0.140 0.000 1.149 274 T CB -0.563 68.126 68.868 -0.298 0.000 0.860 274 T HN 0.236 nan 8.240 nan 0.000 0.449 275 C N 0.683 119.866 119.300 -0.195 0.000 2.446 275 C HA 0.119 4.583 4.460 0.006 0.000 0.277 275 C C 2.657 177.568 174.990 -0.133 0.000 1.275 275 C CA -0.035 58.889 59.018 -0.156 0.000 1.727 275 C CB -1.294 26.355 27.740 -0.151 0.000 2.010 275 C HN 0.526 nan 8.230 nan 0.000 0.486 276 L N 0.157 121.244 121.223 -0.226 0.000 2.042 276 L HA -0.185 4.158 4.340 0.006 0.000 0.210 276 L C 2.387 179.209 176.870 -0.080 0.000 1.076 276 L CA 2.311 57.030 54.840 -0.202 0.000 0.749 276 L CB -0.735 41.071 42.059 -0.422 0.000 0.893 276 L HN 0.359 nan 8.230 nan 0.000 0.432 277 Y N 0.160 120.464 120.300 0.006 0.000 2.337 277 Y HA -0.106 4.448 4.550 0.006 0.000 0.293 277 Y C 2.495 178.377 175.900 -0.029 0.000 1.123 277 Y CA 0.516 58.613 58.100 -0.006 0.000 1.201 277 Y CB -0.654 37.790 38.460 -0.026 0.000 1.011 277 Y HN 0.143 nan 8.280 nan 0.000 0.545 278 K N -0.449 119.994 120.400 0.070 0.000 2.519 278 K HA 0.040 4.364 4.320 0.006 0.000 0.196 278 K C 1.351 177.954 176.600 0.005 0.000 1.041 278 K CA 0.860 57.153 56.287 0.008 0.000 0.954 278 K CB -0.307 32.166 32.500 -0.046 0.000 0.774 278 K HN 0.510 nan 8.250 nan 0.000 0.480 279 G N 0.614 109.430 108.800 0.026 0.000 2.192 279 G HA2 -0.229 3.735 3.960 0.006 0.000 0.193 279 G HA3 -0.229 3.735 3.960 0.006 0.000 0.193 279 G C 0.088 174.978 174.900 -0.016 0.000 0.999 279 G CA 0.002 45.101 45.100 -0.002 0.000 0.659 279 G HN 0.257 nan 8.290 nan 0.000 0.503 280 S N 0.063 115.767 115.700 0.007 0.000 2.552 280 S HA 0.438 4.912 4.470 0.006 0.000 0.289 280 S C 1.282 175.934 174.600 0.087 0.000 1.304 280 S CA 0.517 58.733 58.200 0.027 0.000 1.063 280 S CB 0.425 63.633 63.200 0.012 0.000 0.848 280 S HN 0.441 nan 8.310 nan 0.000 0.499 281 R N 2.078 122.634 120.500 0.093 0.000 2.629 281 R HA 0.247 4.591 4.340 0.006 0.000 0.386 281 R C -0.670 175.836 176.300 0.344 0.000 1.071 281 R CA -0.358 55.840 56.100 0.163 0.000 1.104 281 R CB 0.434 30.620 30.300 -0.191 0.000 1.370 281 R HN 0.559 nan 8.270 nan 0.000 0.574 282 D N 0.273 120.810 120.400 0.228 0.000 2.384 282 D HA 0.160 4.803 4.640 0.006 0.000 0.250 282 D C -0.505 175.890 176.300 0.158 0.000 1.029 282 D CA -0.690 53.426 54.000 0.195 0.000 0.990 282 D CB 0.936 41.816 40.800 0.133 0.000 1.175 282 D HN -0.050 nan 8.370 nan 0.000 0.532 283 N N 0.407 119.185 118.700 0.131 0.000 2.407 283 N HA 0.129 4.873 4.740 0.006 0.000 0.250 283 N C -0.369 175.183 175.510 0.071 0.000 1.236 283 N CA 0.454 53.562 53.050 0.097 0.000 0.879 283 N CB 0.561 39.103 38.487 0.091 0.000 1.088 283 N HN 0.283 nan 8.380 nan 0.000 0.450 284 M N 1.263 120.892 119.600 0.047 0.000 2.326 284 M HA 0.318 4.802 4.480 0.006 0.000 0.306 284 M C -1.140 175.173 176.300 0.021 0.000 1.054 284 M CA -0.496 54.812 55.300 0.012 0.000 0.922 284 M CB 2.092 34.675 32.600 -0.028 0.000 1.632 284 M HN 0.356 nan 8.290 nan 0.000 0.436 285 S N 2.092 117.802 115.700 0.017 0.000 2.571 285 S HA 0.776 5.249 4.470 0.006 0.000 0.284 285 S C -0.894 173.696 174.600 -0.017 0.000 1.128 285 S CA -0.815 57.401 58.200 0.028 0.000 0.970 285 S CB 2.032 65.293 63.200 0.100 0.000 1.039 285 S HN 0.461 nan 8.310 nan 0.000 0.485 286 V N 3.690 123.577 119.914 -0.045 0.000 2.656 286 V HA 0.617 4.741 4.120 0.006 0.000 0.307 286 V C -0.671 175.386 176.094 -0.061 0.000 1.051 286 V CA -0.698 61.563 62.300 -0.064 0.000 0.893 286 V CB 1.606 33.370 31.823 -0.098 0.000 0.999 286 V HN 0.832 nan 8.190 nan 0.000 0.426 287 I N 4.525 125.069 120.570 -0.043 0.000 2.474 287 I HA 0.515 4.689 4.170 0.006 0.000 0.294 287 I C -0.807 175.266 176.117 -0.074 0.000 1.005 287 I CA -0.593 60.672 61.300 -0.059 0.000 1.113 287 I CB 2.133 40.094 38.000 -0.066 0.000 1.289 287 I HN 0.365 nan 8.210 nan 0.000 0.436 288 L N 7.217 128.379 121.223 -0.103 0.000 2.377 288 L HA 0.562 4.906 4.340 0.006 0.000 0.270 288 L C -1.316 175.442 176.870 -0.187 0.000 0.991 288 L CA -0.595 54.171 54.840 -0.123 0.000 0.851 288 L CB 1.375 43.344 42.059 -0.150 0.000 1.218 288 L HN 0.543 nan 8.230 nan 0.000 0.420 289 I N 4.170 124.573 120.570 -0.279 0.000 2.321 289 I HA 0.296 4.469 4.170 0.006 0.000 0.291 289 I C -0.087 175.829 176.117 -0.334 0.000 0.998 289 I CA -0.023 61.008 61.300 -0.447 0.000 1.227 289 I CB 1.312 38.814 38.000 -0.829 0.000 1.368 289 I HN 0.471 nan 8.210 nan 0.000 0.466 290 C N 6.070 125.208 119.300 -0.270 0.000 2.355 290 C HA 0.582 5.046 4.460 0.006 0.000 0.332 290 C C 0.051 174.903 174.990 -0.230 0.000 1.255 290 C CA -0.596 58.339 59.018 -0.137 0.000 1.792 290 C CB 0.186 27.907 27.740 -0.032 0.000 2.300 290 C HN 0.470 nan 8.230 nan 0.000 0.515 291 F N 2.585 122.577 119.950 0.070 0.000 2.403 291 F HA 0.385 4.915 4.527 0.006 0.000 0.326 291 F C -1.129 174.691 175.800 0.032 0.000 1.081 291 F CA -1.901 56.120 58.000 0.036 0.000 1.041 291 F CB 0.185 39.192 39.000 0.012 0.000 1.234 291 F HN 0.394 nan 8.300 nan 0.000 0.503 292 P HA -0.214 nan 4.420 nan 0.000 0.218 292 P C -0.072 177.290 177.300 0.104 0.000 1.152 292 P CA 1.808 64.983 63.100 0.124 0.000 0.857 292 P CB 0.017 31.774 31.700 0.095 0.000 0.787 293 N N -1.200 117.570 118.700 0.116 0.000 2.376 293 N HA 0.301 5.045 4.740 0.006 0.000 0.249 293 N C 0.003 175.582 175.510 0.115 0.000 1.140 293 N CA -0.486 52.613 53.050 0.082 0.000 0.870 293 N CB 0.060 38.568 38.487 0.035 0.000 1.124 293 N HN 0.084 nan 8.380 nan 0.000 0.505 294 A N 1.534 124.453 122.820 0.164 0.000 2.492 294 A HA 0.206 4.530 4.320 0.006 0.000 0.236 294 A C -2.015 175.658 177.584 0.149 0.000 1.078 294 A CA -0.724 51.442 52.037 0.214 0.000 0.773 294 A CB -0.115 19.006 19.000 0.200 0.000 1.023 294 A HN 0.083 nan 8.150 nan 0.000 0.504 295 P HA 0.109 nan 4.420 nan 0.000 0.266 295 P C -0.444 176.884 177.300 0.046 0.000 1.195 295 P CA 0.205 63.366 63.100 0.101 0.000 0.768 295 P CB 0.392 32.159 31.700 0.112 0.000 0.838 296 K N 1.365 121.782 120.400 0.028 0.000 2.123 296 K HA 0.354 4.677 4.320 0.006 0.000 0.248 296 K C -0.387 176.210 176.600 -0.005 0.000 0.969 296 K CA -0.973 55.320 56.287 0.010 0.000 0.882 296 K CB 1.128 33.636 32.500 0.012 0.000 1.080 296 K HN 0.143 nan 8.250 nan 0.000 0.441 297 V N 1.710 121.615 119.914 -0.015 0.000 2.599 297 V HA -0.015 4.109 4.120 0.006 0.000 0.300 297 V C 0.740 176.826 176.094 -0.014 0.000 1.034 297 V CA 0.154 62.441 62.300 -0.021 0.000 1.115 297 V CB 0.928 32.736 31.823 -0.025 0.000 0.934 297 V HN 0.783 nan 8.190 nan 0.000 0.485 298 S N 5.972 121.663 115.700 -0.015 0.000 2.478 298 S HA 0.510 4.983 4.470 0.006 0.000 0.312 298 S C -1.617 172.976 174.600 -0.010 0.000 1.094 298 S CA -1.519 56.675 58.200 -0.010 0.000 1.081 298 S CB 1.993 65.189 63.200 -0.007 0.000 1.007 298 S HN 0.504 nan 8.310 nan 0.000 0.475 299 P HA -0.115 nan 4.420 nan 0.000 0.216 299 P C 1.200 178.496 177.300 -0.007 0.000 1.150 299 P CA 1.011 64.107 63.100 -0.007 0.000 0.837 299 P CB 0.182 31.879 31.700 -0.005 0.000 0.786 300 E N -0.427 119.770 120.200 -0.006 0.000 2.047 300 E HA -0.155 4.199 4.350 0.006 0.000 0.191 300 E C 1.994 178.590 176.600 -0.007 0.000 0.987 300 E CA 1.073 57.469 56.400 -0.005 0.000 0.799 300 E CB -0.465 29.232 29.700 -0.004 0.000 0.752 300 E HN 0.057 nan 8.360 nan 0.000 0.449 301 A N 0.528 123.342 122.820 -0.009 0.000 1.972 301 A HA -0.143 4.180 4.320 0.006 0.000 0.219 301 A C 2.344 179.920 177.584 -0.013 0.000 1.169 301 A CA 1.389 53.419 52.037 -0.012 0.000 0.635 301 A CB -0.546 18.444 19.000 -0.017 0.000 0.810 301 A HN 0.220 nan 8.150 nan 0.000 0.446 302 V N 0.035 119.941 119.914 -0.014 0.000 2.358 302 V HA -0.256 3.868 4.120 0.006 0.000 0.246 302 V C 2.415 178.505 176.094 -0.006 0.000 1.047 302 V CA 2.241 64.533 62.300 -0.013 0.000 1.035 302 V CB -0.668 31.146 31.823 -0.014 0.000 0.658 302 V HN 0.519 nan 8.190 nan 0.000 0.452 303 K N 0.219 120.617 120.400 -0.004 0.000 2.025 303 K HA -0.164 4.160 4.320 0.006 0.000 0.207 303 K C 2.286 178.887 176.600 0.001 0.000 1.049 303 K CA 1.373 57.660 56.287 -0.000 0.000 0.933 303 K CB -0.234 32.266 32.500 -0.001 0.000 0.714 303 K HN 0.392 nan 8.250 nan 0.000 0.438 304 K N 0.831 121.229 120.400 -0.003 0.000 2.152 304 K HA -0.231 4.092 4.320 0.006 0.000 0.206 304 K C 2.115 178.716 176.600 0.001 0.000 1.048 304 K CA 1.632 57.916 56.287 -0.005 0.000 0.933 304 K CB -0.013 32.482 32.500 -0.009 0.000 0.721 304 K HN 0.202 nan 8.250 nan 0.000 0.447 305 E N 0.664 120.866 120.200 0.002 0.000 2.072 305 E HA -0.111 4.243 4.350 0.006 0.000 0.190 305 E C 1.865 178.476 176.600 0.018 0.000 0.982 305 E CA 1.003 57.409 56.400 0.009 0.000 0.803 305 E CB -0.026 29.675 29.700 0.002 0.000 0.755 305 E HN 0.273 nan 8.360 nan 0.000 0.453 306 A N 0.798 123.626 122.820 0.014 0.000 1.902 306 A HA -0.244 4.080 4.320 0.006 0.000 0.217 306 A C 1.998 179.601 177.584 0.032 0.000 1.181 306 A CA 1.829 53.878 52.037 0.019 0.000 0.623 306 A CB -0.631 18.377 19.000 0.012 0.000 0.818 306 A HN 0.364 nan 8.150 nan 0.000 0.443 307 E N -0.766 119.452 120.200 0.030 0.000 2.031 307 E HA -0.198 4.155 4.350 0.006 0.000 0.193 307 E C 1.966 178.611 176.600 0.075 0.000 0.994 307 E CA 1.348 57.775 56.400 0.045 0.000 0.800 307 E CB -0.303 29.411 29.700 0.023 0.000 0.752 307 E HN 0.500 nan 8.360 nan 0.000 0.447 308 L N 1.526 122.777 121.223 0.046 0.000 2.079 308 L HA -0.210 4.134 4.340 0.006 0.000 0.210 308 L C 1.429 178.366 176.870 0.111 0.000 1.081 308 L CA 1.925 56.802 54.840 0.061 0.000 0.752 308 L CB -0.340 41.730 42.059 0.019 0.000 0.896 308 L HN 0.004 nan 8.230 nan 0.000 0.433 309 D N -0.351 120.095 120.400 0.077 0.000 2.097 309 D HA -0.216 4.428 4.640 0.006 0.000 0.195 309 D C 2.159 178.503 176.300 0.075 0.000 0.989 309 D CA 1.508 55.549 54.000 0.068 0.000 0.827 309 D CB -0.041 40.785 40.800 0.043 0.000 0.966 309 D HN 0.306 nan 8.370 nan 0.000 0.456 310 K N -0.333 120.113 120.400 0.077 0.000 2.097 310 K HA -0.162 4.162 4.320 0.006 0.000 0.205 310 K C 2.160 178.803 176.600 0.072 0.000 1.050 310 K CA 0.865 57.187 56.287 0.059 0.000 0.938 310 K CB -0.638 31.894 32.500 0.054 0.000 0.718 310 K HN 0.162 nan 8.250 nan 0.000 0.442 311 Y N 0.761 121.063 120.300 0.003 0.000 2.181 311 Y HA -0.110 4.444 4.550 0.006 0.000 0.288 311 Y C 1.526 177.429 175.900 0.005 0.000 1.146 311 Y CA 1.772 59.874 58.100 0.004 0.000 1.164 311 Y CB -0.050 38.413 38.460 0.005 0.000 0.982 311 Y HN 0.021 nan 8.280 nan 0.000 0.515 312 L N -0.145 121.183 121.223 0.175 0.000 2.201 312 L HA -0.169 4.175 4.340 0.006 0.000 0.212 312 L C 2.186 179.053 176.870 -0.005 0.000 1.105 312 L CA 1.401 56.298 54.840 0.095 0.000 0.775 312 L CB -0.417 41.712 42.059 0.117 0.000 0.913 312 L HN 0.283 nan 8.230 nan 0.000 0.440 313 E N -0.660 119.534 120.200 -0.011 0.000 2.047 313 E HA -0.205 4.149 4.350 0.006 0.000 0.191 313 E C 2.328 178.886 176.600 -0.071 0.000 0.987 313 E CA 1.601 57.984 56.400 -0.029 0.000 0.799 313 E CB -0.173 29.517 29.700 -0.015 0.000 0.752 313 E HN 0.500 nan 8.360 nan 0.000 0.449 314 C N 0.912 120.139 119.300 -0.121 0.000 2.425 314 C HA -0.063 4.400 4.460 0.006 0.000 0.277 314 C C 2.467 177.349 174.990 -0.179 0.000 1.280 314 C CA 0.297 59.221 59.018 -0.157 0.000 1.744 314 C CB -0.832 26.784 27.740 -0.207 0.000 1.989 314 C HN 0.365 nan 8.230 nan 0.000 0.491 315 R N 0.652 121.009 120.500 -0.239 0.000 2.073 315 R HA -0.083 4.261 4.340 0.006 0.000 0.234 315 R C 2.175 178.429 176.300 -0.077 0.000 1.134 315 R CA 1.103 57.096 56.100 -0.180 0.000 0.952 315 R CB -1.164 29.036 30.300 -0.167 0.000 0.850 315 R HN 0.447 nan 8.270 nan 0.000 0.433 316 V N 1.576 121.462 119.914 -0.046 0.000 2.233 316 V HA -0.274 3.849 4.120 0.006 0.000 0.247 316 V C 2.543 178.627 176.094 -0.018 0.000 1.050 316 V CA 2.163 64.464 62.300 0.002 0.000 1.010 316 V CB -0.576 31.268 31.823 0.034 0.000 0.637 316 V HN 0.430 nan 8.190 nan 0.000 0.444 317 E N -0.323 119.849 120.200 -0.046 0.000 2.097 317 E HA -0.276 4.078 4.350 0.006 0.000 0.196 317 E C 2.180 178.749 176.600 -0.052 0.000 1.000 317 E CA 1.625 57.990 56.400 -0.057 0.000 0.804 317 E CB -0.052 29.610 29.700 -0.063 0.000 0.740 317 E HN 0.614 nan 8.360 nan 0.000 0.454 318 E N 0.189 120.355 120.200 -0.056 0.000 2.107 318 E HA -0.119 4.235 4.350 0.006 0.000 0.191 318 E C 2.259 178.841 176.600 -0.030 0.000 0.982 318 E CA 0.614 56.984 56.400 -0.049 0.000 0.809 318 E CB -0.097 29.564 29.700 -0.064 0.000 0.756 318 E HN 0.441 nan 8.360 nan 0.000 0.459 319 I N 1.283 121.841 120.570 -0.020 0.000 2.361 319 I HA -0.190 3.983 4.170 0.006 0.000 0.251 319 I C 1.167 177.290 176.117 0.010 0.000 1.133 319 I CA 0.690 61.992 61.300 0.003 0.000 1.413 319 I CB -0.059 37.955 38.000 0.022 0.000 1.073 319 I HN -0.049 nan 8.210 nan 0.000 0.424 320 I N 3.157 123.728 120.570 0.001 0.000 2.366 320 I HA -0.011 4.163 4.170 0.006 0.000 0.302 320 I C 0.259 176.364 176.117 -0.020 0.000 1.194 320 I CA -0.239 61.056 61.300 -0.009 0.000 1.667 320 I CB -0.977 36.998 38.000 -0.041 0.000 1.501 320 I HN 0.168 nan 8.210 nan 0.000 0.776 327 V N 2.837 122.745 119.914 -0.009 0.000 5.574 327 V HA -0.122 4.001 4.120 0.006 0.000 0.296 327 V C -1.573 174.539 176.094 0.030 0.000 0.678 327 V CA 0.189 62.492 62.300 0.006 0.000 1.093 327 V CB -1.210 30.611 31.823 -0.004 0.000 1.279 327 V HN 0.595 nan 8.190 nan 0.000 0.446 328 P HA 0.340 nan 4.420 nan 0.000 0.274 328 P C -0.241 177.159 177.300 0.166 0.000 1.231 328 P CA -0.206 62.916 63.100 0.037 0.000 0.790 328 P CB 0.719 32.459 31.700 0.067 0.000 0.951 329 D N 1.745 122.204 120.400 0.098 0.000 2.377 329 D HA -0.039 4.605 4.640 0.006 0.000 0.245 329 D C 1.228 177.443 176.300 -0.142 0.000 1.196 329 D CA -0.601 53.445 54.000 0.077 0.000 0.962 329 D CB 0.685 41.516 40.800 0.052 0.000 1.127 329 D HN 0.109 nan 8.370 nan 0.000 0.471 330 L N 1.549 122.406 121.223 -0.609 0.000 2.043 330 L HA -0.227 4.116 4.340 0.006 0.000 0.212 330 L C 2.165 178.859 176.870 -0.292 0.000 1.075 330 L CA 1.587 55.977 54.840 -0.750 0.000 0.752 330 L CB -0.640 40.946 42.059 -0.789 0.000 0.891 330 L HN 0.452 nan 8.230 nan 0.000 0.432 331 V N -0.657 119.157 119.914 -0.166 0.000 2.282 331 V HA -0.373 3.751 4.120 0.006 0.000 0.249 331 V C 2.425 178.451 176.094 -0.114 0.000 1.057 331 V CA 2.310 64.541 62.300 -0.115 0.000 1.032 331 V CB -1.124 30.655 31.823 -0.074 0.000 0.645 331 V HN 0.572 nan 8.190 nan 0.000 0.447 332 H N -0.905 118.118 119.070 -0.078 0.000 2.457 332 H HA -0.037 4.523 4.556 0.006 0.000 0.294 332 H C 2.102 177.411 175.328 -0.031 0.000 1.064 332 H CA 1.449 57.473 56.048 -0.039 0.000 1.330 332 H CB -0.137 29.617 29.762 -0.013 0.000 1.395 332 H HN 0.231 nan 8.280 nan 0.000 0.541 333 V N 0.143 120.092 119.914 0.059 0.000 2.379 333 V HA -0.238 3.886 4.120 0.006 0.000 0.245 333 V C 2.207 178.296 176.094 -0.008 0.000 1.044 333 V CA 1.256 63.579 62.300 0.040 0.000 1.036 333 V CB -0.302 31.560 31.823 0.065 0.000 0.664 333 V HN 0.426 nan 8.190 nan 0.000 0.453 334 M N -0.286 119.279 119.600 -0.059 0.000 2.080 334 M HA -0.186 4.298 4.480 0.006 0.000 0.260 334 M C 2.280 178.547 176.300 -0.055 0.000 1.068 334 M CA 1.829 57.088 55.300 -0.069 0.000 1.109 334 M CB -1.350 31.185 32.600 -0.108 0.000 1.342 334 M HN 0.312 nan 8.290 nan 0.000 0.405 335 R N -0.107 120.350 120.500 -0.073 0.000 2.097 335 R HA -0.163 4.180 4.340 0.006 0.000 0.236 335 R C 2.096 178.379 176.300 -0.029 0.000 1.135 335 R CA 2.550 58.608 56.100 -0.071 0.000 0.934 335 R CB -0.440 29.784 30.300 -0.126 0.000 0.846 335 R HN 0.313 nan 8.270 nan 0.000 0.431 336 T N 1.486 116.038 114.554 -0.004 0.000 2.652 336 T HA -0.152 4.202 4.350 0.006 0.000 0.267 336 T C 1.841 176.551 174.700 0.015 0.000 1.039 336 T CA 1.652 63.762 62.100 0.016 0.000 1.153 336 T CB -0.235 68.654 68.868 0.035 0.000 0.863 336 T HN 0.177 nan 8.240 nan 0.000 0.428 337 L N 0.635 121.866 121.223 0.014 0.000 2.012 337 L HA -0.169 4.175 4.340 0.006 0.000 0.210 337 L C 3.034 179.917 176.870 0.022 0.000 1.073 337 L CA 1.360 56.215 54.840 0.025 0.000 0.748 337 L CB -0.697 41.376 42.059 0.022 0.000 0.891 337 L HN 0.269 nan 8.230 nan 0.000 0.431 338 A N 0.067 122.888 122.820 0.002 0.000 1.883 338 A HA -0.255 4.068 4.320 0.006 0.000 0.217 338 A C 2.406 179.991 177.584 0.002 0.000 1.186 338 A CA 2.223 54.257 52.037 -0.003 0.000 0.624 338 A CB -0.856 18.132 19.000 -0.020 0.000 0.822 338 A HN 0.545 nan 8.150 nan 0.000 0.444 339 S N -0.336 115.365 115.700 0.002 0.000 2.603 339 S HA -0.040 4.434 4.470 0.006 0.000 0.229 339 S C 1.157 175.766 174.600 0.015 0.000 0.972 339 S CA 1.030 59.233 58.200 0.005 0.000 0.935 339 S CB -0.356 62.845 63.200 0.003 0.000 0.769 339 S HN 0.674 nan 8.310 nan 0.000 0.536 340 E N 1.487 121.702 120.200 0.025 0.000 2.481 340 E HA 0.072 4.426 4.350 0.006 0.000 0.195 340 E C -0.327 176.293 176.600 0.033 0.000 1.047 340 E CA -0.216 56.207 56.400 0.038 0.000 0.867 340 E CB -0.184 29.555 29.700 0.064 0.000 0.858 340 E HN 0.474 nan 8.360 nan 0.000 0.513 341 N N 1.357 120.070 118.700 0.021 0.000 2.686 341 N HA -0.219 4.525 4.740 0.006 0.000 0.261 341 N C -0.578 174.938 175.510 0.009 0.000 1.001 341 N CA 0.786 53.843 53.050 0.011 0.000 0.764 341 N CB -1.378 37.112 38.487 0.005 0.000 0.898 341 N HN 0.279 nan 8.380 nan 0.000 0.544 342 I N 1.383 121.963 120.570 0.017 0.000 2.683 342 I HA 0.016 4.189 4.170 0.006 0.000 0.286 342 I C -1.159 174.935 176.117 -0.039 0.000 1.175 342 I CA -0.850 60.449 61.300 -0.001 0.000 1.429 342 I CB 0.194 38.215 38.000 0.036 0.000 1.371 342 I HN 0.097 nan 8.210 nan 0.000 0.569 343 P HA 0.223 nan 4.420 nan 0.000 0.282 343 P C -0.255 176.992 177.300 -0.087 0.000 1.259 343 P CA -0.371 62.684 63.100 -0.075 0.000 0.826 343 P CB 1.428 33.077 31.700 -0.085 0.000 1.064 344 S N -1.683 113.986 115.700 -0.052 0.000 3.593 344 S HA -0.132 4.341 4.470 0.006 0.000 0.301 344 S C 0.434 175.023 174.600 -0.019 0.000 1.209 344 S CA 0.388 58.564 58.200 -0.041 0.000 0.878 344 S CB -2.370 60.791 63.200 -0.065 0.000 1.000 344 S HN 0.418 nan 8.310 nan 0.000 0.578 345 L N 1.321 122.540 121.223 -0.006 0.000 2.436 345 L HA 0.357 4.701 4.340 0.006 0.000 0.265 345 L C -1.745 175.156 176.870 0.051 0.000 1.168 345 L CA -2.037 52.816 54.840 0.021 0.000 0.815 345 L CB -0.156 41.913 42.059 0.017 0.000 1.109 345 L HN -0.075 nan 8.230 nan 0.000 0.462 346 P HA 0.022 nan 4.420 nan 0.000 0.264 346 P C -2.427 174.973 177.300 0.166 0.000 1.183 346 P CA -0.722 62.477 63.100 0.166 0.000 0.763 346 P CB -0.293 31.607 31.700 0.333 0.000 0.807 347 P HA -0.030 nan 4.420 nan 0.000 0.265 347 P C 1.101 178.510 177.300 0.181 0.000 1.193 347 P CA 1.023 64.201 63.100 0.130 0.000 0.765 347 P CB 0.374 32.141 31.700 0.111 0.000 0.823 348 G N 3.480 112.326 108.800 0.077 0.000 2.990 348 G HA2 -0.360 3.604 3.960 0.006 0.000 0.225 348 G HA3 -0.360 3.604 3.960 0.006 0.000 0.225 348 G C 1.381 176.180 174.900 -0.167 0.000 1.304 348 G CA 0.574 45.680 45.100 0.010 0.000 0.816 348 G HN 0.716 nan 8.290 nan 0.000 0.528 349 G N 0.585 109.199 108.800 -0.309 0.000 2.442 349 G HA2 0.182 4.146 3.960 0.006 0.000 0.219 349 G HA3 0.182 4.146 3.960 0.006 0.000 0.219 349 G C 0.814 175.560 174.900 -0.256 0.000 1.141 349 G CA 2.032 46.734 45.100 -0.664 0.000 0.763 349 G HN 1.306 nan 8.290 nan 0.000 0.554 350 E N -1.099 119.044 120.200 -0.096 0.000 3.642 350 E HA -0.272 4.081 4.350 0.006 0.000 0.245 350 E C 1.452 178.037 176.600 -0.026 0.000 1.486 350 E CA 0.904 57.279 56.400 -0.043 0.000 2.265 350 E CB -1.505 28.165 29.700 -0.049 0.000 2.084 350 E HN 0.182 nan 8.360 nan 0.000 0.472 351 L N 0.690 121.901 121.223 -0.020 0.000 2.083 351 L HA -0.174 4.169 4.340 0.006 0.000 0.209 351 L C 2.727 179.590 176.870 -0.011 0.000 1.083 351 L CA 1.753 56.587 54.840 -0.009 0.000 0.752 351 L CB -0.593 41.458 42.059 -0.013 0.000 0.899 351 L HN 0.659 nan 8.230 nan 0.000 0.433 352 A N 0.132 122.942 122.820 -0.017 0.000 1.917 352 A HA -0.277 4.047 4.320 0.006 0.000 0.219 352 A C 2.347 179.967 177.584 0.061 0.000 1.182 352 A CA 2.196 54.250 52.037 0.027 0.000 0.633 352 A CB -0.825 18.185 19.000 0.017 0.000 0.819 352 A HN 0.592 nan 8.150 nan 0.000 0.448 353 S N -1.493 114.193 115.700 -0.023 0.000 2.584 353 S HA -0.018 4.456 4.470 0.006 0.000 0.240 353 S C 1.187 175.852 174.600 0.109 0.000 0.975 353 S CA 1.211 59.424 58.200 0.021 0.000 0.949 353 S CB -0.004 63.166 63.200 -0.049 0.000 0.761 353 S HN 0.438 nan 8.310 nan 0.000 0.536 354 K N 0.596 121.037 120.400 0.068 0.000 2.402 354 K HA 0.305 4.629 4.320 0.006 0.000 0.204 354 K C 1.590 178.201 176.600 0.017 0.000 1.056 354 K CA -0.152 56.169 56.287 0.057 0.000 1.069 354 K CB -0.076 32.454 32.500 0.050 0.000 0.888 354 K HN 0.381 nan 8.250 nan 0.000 0.546 355 R N 1.492 121.980 120.500 -0.020 0.000 2.105 355 R HA -0.078 4.266 4.340 0.006 0.000 0.239 355 R C 1.075 177.297 176.300 -0.130 0.000 1.135 355 R CA 1.370 57.374 56.100 -0.160 0.000 0.967 355 R CB 0.136 30.159 30.300 -0.462 0.000 0.861 355 R HN 0.077 nan 8.270 nan 0.000 0.442 356 N N -0.024 118.670 118.700 -0.010 0.000 2.223 356 N HA -0.121 4.623 4.740 0.006 0.000 0.185 356 N C 1.696 177.214 175.510 0.014 0.000 1.016 356 N CA 1.079 54.145 53.050 0.026 0.000 0.863 356 N CB -0.141 38.405 38.487 0.097 0.000 0.983 356 N HN 0.070 nan 8.380 nan 0.000 0.429 357 V N 1.342 121.268 119.914 0.019 0.000 2.323 357 V HA -0.095 4.029 4.120 0.006 0.000 0.244 357 V C 2.216 178.319 176.094 0.015 0.000 1.041 357 V CA 0.998 63.311 62.300 0.022 0.000 1.025 357 V CB -0.358 31.485 31.823 0.034 0.000 0.656 357 V HN 0.162 nan 8.190 nan 0.000 0.451 358 I N 0.283 120.855 120.570 0.003 0.000 2.208 358 I HA -0.276 3.897 4.170 0.006 0.000 0.245 358 I C 2.592 178.719 176.117 0.017 0.000 1.097 358 I CA 2.106 63.409 61.300 0.005 0.000 1.363 358 I CB -0.350 37.637 38.000 -0.022 0.000 1.051 358 I HN 0.420 nan 8.210 nan 0.000 0.413 359 E N 1.369 121.554 120.200 -0.025 0.000 2.072 359 E HA -0.215 4.139 4.350 0.006 0.000 0.191 359 E C 2.304 178.934 176.600 0.051 0.000 0.985 359 E CA 1.177 57.569 56.400 -0.013 0.000 0.801 359 E CB -0.053 29.592 29.700 -0.092 0.000 0.750 359 E HN 0.457 nan 8.360 nan 0.000 0.452 360 A N 0.559 123.395 122.820 0.025 0.000 1.978 360 A HA -0.138 4.185 4.320 0.006 0.000 0.220 360 A C 2.339 179.936 177.584 0.023 0.000 1.170 360 A CA 1.493 53.544 52.037 0.023 0.000 0.636 360 A CB -0.520 18.488 19.000 0.013 0.000 0.810 360 A HN 0.238 nan 8.150 nan 0.000 0.448 361 V N -1.805 118.128 119.914 0.032 0.000 2.323 361 V HA -0.231 3.892 4.120 0.006 0.000 0.244 361 V C 2.274 178.378 176.094 0.017 0.000 1.041 361 V CA 1.783 64.092 62.300 0.015 0.000 1.025 361 V CB -1.104 30.729 31.823 0.016 0.000 0.656 361 V HN 0.687 nan 8.190 nan 0.000 0.451 362 Y N 2.116 122.386 120.300 -0.050 0.000 2.139 362 Y HA -0.316 4.238 4.550 0.006 0.000 0.282 362 Y C 2.511 178.373 175.900 -0.064 0.000 1.179 362 Y CA 2.287 60.356 58.100 -0.052 0.000 1.161 362 Y CB -0.227 38.205 38.460 -0.047 0.000 0.970 362 Y HN 0.323 nan 8.280 nan 0.000 0.511 363 N N 0.107 118.851 118.700 0.074 0.000 2.106 363 N HA -0.125 4.619 4.740 0.006 0.000 0.188 363 N C 1.897 177.334 175.510 -0.122 0.000 1.029 363 N CA 1.391 54.429 53.050 -0.019 0.000 0.848 363 N CB -0.512 37.990 38.487 0.025 0.000 1.007 363 N HN 0.378 nan 8.380 nan 0.000 0.423 364 R N 0.426 120.871 120.500 -0.092 0.000 2.133 364 R HA -0.094 4.250 4.340 0.006 0.000 0.247 364 R C 1.914 178.116 176.300 -0.162 0.000 1.151 364 R CA 1.103 57.137 56.100 -0.110 0.000 0.971 364 R CB -0.247 30.009 30.300 -0.073 0.000 0.866 364 R HN 0.256 nan 8.270 nan 0.000 0.447 365 L N -1.032 120.068 121.223 -0.205 0.000 2.221 365 L HA 0.029 4.373 4.340 0.006 0.000 0.202 365 L C 0.978 177.662 176.870 -0.310 0.000 1.074 365 L CA 0.417 55.117 54.840 -0.234 0.000 0.795 365 L CB -0.013 41.914 42.059 -0.219 0.000 0.960 365 L HN 0.033 nan 8.230 nan 0.000 0.458 366 N N 0.435 118.868 118.700 -0.445 0.000 2.990 366 N HA 0.159 4.903 4.740 0.006 0.000 0.288 366 N C -1.958 173.332 175.510 -0.366 0.000 1.624 366 N CA -1.983 50.806 53.050 -0.435 0.000 0.961 366 N CB 0.630 38.773 38.487 -0.573 0.000 1.259 366 N HN -0.047 nan 8.380 nan 0.000 0.489 367 P HA 0.019 nan 4.420 nan 0.000 0.242 367 P C -0.519 176.585 177.300 -0.327 0.000 1.197 367 P CA 0.641 63.482 63.100 -0.431 0.000 0.765 367 P CB 0.017 31.384 31.700 -0.556 0.000 0.936 368 Y N 0.000 120.294 120.300 -0.011 0.000 2.660 368 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 368 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 368 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 368 Y HN 0.000 nan 8.280 nan 0.000 0.758