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 1xal_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DDIXXXXNVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDMXXX DATA SEQUENCE XXXXXXXXXM LSDKKNDKQG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.348 55.300 0.079 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 K N 4.034 124.459 120.400 0.041 0.000 2.527 2 K HA 0.898 5.218 4.320 -0.001 0.000 0.260 2 K C -1.769 174.799 176.600 -0.054 0.000 0.937 2 K CA -0.392 55.886 56.287 -0.014 0.000 0.826 2 K CB 2.483 34.959 32.500 -0.039 0.000 1.359 2 K HN 0.699 nan 8.250 nan 0.000 0.434 3 L N 1.284 122.451 121.223 -0.094 0.000 2.354 3 L HA 0.603 4.943 4.340 -0.001 0.000 0.264 3 L C -0.855 175.919 176.870 -0.160 0.000 1.008 3 L CA -0.806 53.977 54.840 -0.096 0.000 0.819 3 L CB 2.369 44.395 42.059 -0.055 0.000 1.339 3 L HN 0.556 nan 8.230 nan 0.000 0.420 4 Q N 0.109 119.812 119.800 -0.162 0.000 2.418 4 Q HA 0.410 4.749 4.340 -0.001 0.000 0.282 4 Q C -1.006 174.854 176.000 -0.232 0.000 1.044 4 Q CA -0.699 54.980 55.803 -0.207 0.000 0.813 4 Q CB 2.598 31.238 28.738 -0.162 0.000 1.428 4 Q HN 0.749 nan 8.270 nan 0.000 0.402 5 T N -0.599 113.759 114.554 -0.326 0.000 2.802 5 T HA 0.183 4.533 4.350 -0.001 0.000 0.305 5 T C 0.563 175.148 174.700 -0.192 0.000 1.053 5 T CA 0.066 61.982 62.100 -0.308 0.000 1.058 5 T CB 0.835 69.510 68.868 -0.321 0.000 0.988 5 T HN 0.627 nan 8.240 nan 0.000 0.539 6 T N -0.348 114.057 114.554 -0.248 0.000 3.040 6 T HA 0.202 4.552 4.350 -0.001 0.000 0.266 6 T C 0.095 174.713 174.700 -0.137 0.000 1.005 6 T CA -0.332 61.658 62.100 -0.183 0.000 0.906 6 T CB -0.377 68.370 68.868 -0.201 0.000 1.082 6 T HN 0.605 nan 8.240 nan 0.000 0.531 7 Y N 2.667 122.921 120.300 -0.078 0.000 2.844 7 Y HA -0.035 4.514 4.550 -0.001 0.000 0.350 7 Y C -0.677 175.201 175.900 -0.037 0.000 1.277 7 Y CA -1.287 56.783 58.100 -0.049 0.000 1.478 7 Y CB 0.042 38.480 38.460 -0.037 0.000 1.346 7 Y HN 0.008 nan 8.280 nan 0.000 0.660 8 P HA -0.115 nan 4.420 nan 0.000 0.217 8 P C 0.104 177.443 177.300 0.066 0.000 1.150 8 P CA 1.475 64.621 63.100 0.077 0.000 0.832 8 P CB 0.434 32.171 31.700 0.061 0.000 0.787 9 S N -1.919 113.828 115.700 0.077 0.000 2.588 9 S HA 0.387 4.857 4.470 -0.001 0.000 0.269 9 S C -1.027 173.595 174.600 0.036 0.000 1.157 9 S CA -0.534 57.696 58.200 0.049 0.000 0.824 9 S CB -0.001 63.216 63.200 0.029 0.000 1.126 9 S HN 0.185 nan 8.310 nan 0.000 0.464 10 N N 1.123 119.844 118.700 0.035 0.000 2.780 10 N HA -0.126 4.613 4.740 -0.001 0.000 0.247 10 N C -1.273 174.275 175.510 0.064 0.000 1.076 10 N CA 0.284 53.350 53.050 0.027 0.000 0.688 10 N CB -1.076 37.392 38.487 -0.032 0.000 0.957 10 N HN 0.504 nan 8.380 nan 0.000 0.551 11 N N 1.079 119.832 118.700 0.089 0.000 2.479 11 N HA 0.288 5.028 4.740 -0.001 0.000 0.285 11 N C -0.512 175.062 175.510 0.107 0.000 1.075 11 N CA -0.085 53.020 53.050 0.092 0.000 0.967 11 N CB 0.737 39.250 38.487 0.044 0.000 1.137 11 N HN 0.289 nan 8.380 nan 0.000 0.472 12 Y N 0.045 120.361 120.300 0.027 0.000 2.487 12 Y HA 0.731 5.280 4.550 -0.001 0.000 0.337 12 Y C -2.731 173.133 175.900 -0.060 0.000 1.076 12 Y CA -2.748 55.342 58.100 -0.016 0.000 1.115 12 Y CB 0.843 39.281 38.460 -0.036 0.000 1.235 12 Y HN 0.354 nan 8.280 nan 0.000 0.468 13 P HA 0.441 nan 4.420 nan 0.000 0.282 13 P C -0.829 176.362 177.300 -0.182 0.000 1.259 13 P CA -0.402 62.563 63.100 -0.225 0.000 0.826 13 P CB 2.332 33.773 31.700 -0.432 0.000 1.064 14 I N 1.731 122.130 120.570 -0.284 0.000 2.714 14 I HA 0.188 4.357 4.170 -0.001 0.000 0.276 14 I C -0.474 175.574 176.117 -0.115 0.000 1.196 14 I CA -0.740 60.502 61.300 -0.096 0.000 1.068 14 I CB 0.459 38.467 38.000 0.014 0.000 1.291 14 I HN 0.203 nan 8.210 nan 0.000 0.530 15 Y N 4.286 124.601 120.300 0.026 0.000 2.697 15 Y HA 0.145 4.694 4.550 -0.001 0.000 0.349 15 Y C 0.555 176.514 175.900 0.100 0.000 1.120 15 Y CA -0.257 57.819 58.100 -0.040 0.000 1.468 15 Y CB 0.203 38.525 38.460 -0.231 0.000 1.182 15 Y HN 0.168 nan 8.280 nan 0.000 0.525 16 V N 4.824 124.860 119.914 0.203 0.000 2.275 16 V HA 0.424 4.544 4.120 -0.001 0.000 0.272 16 V C -0.339 175.804 176.094 0.081 0.000 1.028 16 V CA -0.685 61.708 62.300 0.154 0.000 0.810 16 V CB 0.190 32.087 31.823 0.123 0.000 1.043 16 V HN 0.831 nan 8.190 nan 0.000 0.453 17 E N 2.541 122.770 120.200 0.049 0.000 2.409 17 E HA 0.362 4.712 4.350 -0.001 0.000 0.280 17 E C -1.352 175.210 176.600 -0.064 0.000 1.079 17 E CA -1.058 55.356 56.400 0.024 0.000 0.840 17 E CB 1.064 30.860 29.700 0.160 0.000 1.309 17 E HN 0.493 nan 8.360 nan 0.000 0.447 18 H N 0.207 119.272 119.070 -0.009 0.000 3.017 18 H HA 0.270 4.826 4.556 -0.001 0.000 0.276 18 H C 0.970 176.261 175.328 -0.061 0.000 1.062 18 H CA 1.814 57.832 56.048 -0.051 0.000 1.486 18 H CB 1.111 30.852 29.762 -0.035 0.000 1.507 18 H HN 0.948 nan 8.280 nan 0.000 0.508 19 G N 2.605 111.380 108.800 -0.042 0.000 2.159 19 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.227 19 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.227 19 G C 1.275 176.116 174.900 -0.100 0.000 0.986 19 G CA 0.185 45.230 45.100 -0.091 0.000 0.651 19 G HN 0.738 nan 8.290 nan 0.000 0.523 20 A N 0.064 122.883 122.820 -0.002 0.000 2.259 20 A HA 0.291 4.610 4.320 -0.001 0.000 0.212 20 A C 2.044 179.716 177.584 0.146 0.000 1.178 20 A CA 1.491 53.638 52.037 0.184 0.000 0.734 20 A CB -0.309 18.923 19.000 0.386 0.000 0.774 20 A HN 1.265 nan 8.150 nan 0.000 0.481 21 I N -0.121 120.449 120.570 0.001 0.000 2.756 21 I HA -0.273 3.896 4.170 -0.001 0.000 0.262 21 I C 2.302 178.450 176.117 0.053 0.000 1.225 21 I CA 1.713 63.057 61.300 0.074 0.000 1.472 21 I CB -0.134 37.842 38.000 -0.041 0.000 1.094 21 I HN 0.579 nan 8.210 nan 0.000 0.454 22 K N -0.055 120.292 120.400 -0.088 0.000 2.057 22 K HA -0.219 4.100 4.320 -0.001 0.000 0.206 22 K C 1.802 178.321 176.600 -0.135 0.000 1.050 22 K CA 1.478 57.669 56.287 -0.159 0.000 0.935 22 K CB -0.864 31.446 32.500 -0.316 0.000 0.715 22 K HN 0.211 nan 8.250 nan 0.000 0.439 23 Y N 1.943 122.196 120.300 -0.078 0.000 2.538 23 Y HA -0.103 4.447 4.550 -0.001 0.000 0.287 23 Y C 1.968 177.879 175.900 0.018 0.000 1.157 23 Y CA 0.641 58.646 58.100 -0.157 0.000 1.338 23 Y CB -0.512 37.692 38.460 -0.427 0.000 0.970 23 Y HN 0.052 nan 8.280 nan 0.000 0.564 24 I N -0.997 119.716 120.570 0.239 0.000 2.226 24 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 24 I C 2.686 178.954 176.117 0.252 0.000 1.100 24 I CA 1.354 62.829 61.300 0.293 0.000 1.374 24 I CB -0.913 37.250 38.000 0.272 0.000 1.057 24 I HN 0.270 nan 8.210 nan 0.000 0.413 25 G N 1.038 109.926 108.800 0.146 0.000 2.440 25 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 25 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 25 G C 1.716 176.650 174.900 0.057 0.000 1.154 25 G CA 1.552 46.711 45.100 0.098 0.000 0.767 25 G HN 0.469 nan 8.290 nan 0.000 0.552 26 T N -2.272 112.278 114.554 -0.007 0.000 2.882 26 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 26 T C 1.838 176.390 174.700 -0.247 0.000 1.104 26 T CA 1.776 63.788 62.100 -0.147 0.000 1.118 26 T CB -0.376 68.350 68.868 -0.236 0.000 0.831 26 T HN 0.423 nan 8.240 nan 0.000 0.529 27 Y N -0.093 120.199 120.300 -0.013 0.000 2.624 27 Y HA 0.456 5.006 4.550 -0.001 0.000 0.260 27 Y C 2.393 178.175 175.900 -0.197 0.000 1.090 27 Y CA -0.688 57.347 58.100 -0.108 0.000 1.347 27 Y CB -0.618 37.866 38.460 0.040 0.000 1.349 27 Y HN -0.048 nan 8.280 nan 0.000 0.502 28 L N 0.632 121.997 121.223 0.236 0.000 2.272 28 L HA -0.432 3.908 4.340 -0.001 0.000 0.233 28 L C 0.510 177.449 176.870 0.115 0.000 1.125 28 L CA 2.010 56.998 54.840 0.245 0.000 0.851 28 L CB -0.468 41.709 42.059 0.197 0.000 0.933 28 L HN 0.426 nan 8.230 nan 0.000 0.452 29 N N 0.219 118.925 118.700 0.010 0.000 2.484 29 N HA -0.023 4.717 4.740 -0.001 0.000 0.245 29 N C 0.538 175.994 175.510 -0.090 0.000 1.184 29 N CA 0.292 53.334 53.050 -0.013 0.000 0.884 29 N CB 0.293 38.777 38.487 -0.005 0.000 1.182 29 N HN 0.649 nan 8.380 nan 0.000 0.493 30 Q N -0.722 118.934 119.800 -0.239 0.000 2.055 30 Q HA 0.210 4.549 4.340 -0.001 0.000 0.226 30 Q C -1.118 174.647 176.000 -0.391 0.000 0.805 30 Q CA -0.307 55.305 55.803 -0.319 0.000 1.072 30 Q CB 0.221 28.713 28.738 -0.410 0.000 1.219 30 Q HN -0.104 nan 8.270 nan 0.000 0.451 31 F N 0.549 120.533 119.950 0.056 0.000 2.588 31 F HA 0.402 4.929 4.527 -0.001 0.000 0.314 31 F C 0.859 176.705 175.800 0.076 0.000 1.069 31 F CA -1.306 56.742 58.000 0.080 0.000 0.931 31 F CB 1.758 40.815 39.000 0.095 0.000 1.260 31 F HN -0.141 nan 8.300 nan 0.000 0.465 32 D N 0.370 120.959 120.400 0.315 0.000 2.092 32 D HA -0.116 4.523 4.640 -0.001 0.000 0.193 32 D C 0.172 176.574 176.300 0.170 0.000 0.994 32 D CA 1.692 55.811 54.000 0.199 0.000 0.828 32 D CB 0.291 41.202 40.800 0.184 0.000 0.963 32 D HN 0.562 nan 8.370 nan 0.000 0.450 33 Q N -1.243 118.661 119.800 0.174 0.000 2.693 33 Q HA 0.581 4.921 4.340 -0.001 0.000 0.306 33 Q C -1.308 174.704 176.000 0.019 0.000 0.969 33 Q CA -0.712 55.130 55.803 0.066 0.000 0.757 33 Q CB 2.680 31.450 28.738 0.054 0.000 1.494 33 Q HN -0.191 nan 8.270 nan 0.000 0.459 34 S N 0.401 116.004 115.700 -0.161 0.000 2.592 34 S HA 0.515 4.984 4.470 -0.001 0.000 0.275 34 S C -1.672 172.764 174.600 -0.273 0.000 1.169 34 S CA -0.629 57.498 58.200 -0.121 0.000 0.958 34 S CB 0.558 63.775 63.200 0.028 0.000 1.095 34 S HN 0.379 nan 8.310 nan 0.000 0.471 35 F N 2.500 122.484 119.950 0.056 0.000 2.415 35 F HA 0.460 4.986 4.527 -0.001 0.000 0.348 35 F C 0.250 176.059 175.800 0.014 0.000 1.119 35 F CA -0.705 57.331 58.000 0.060 0.000 1.069 35 F CB 0.911 39.913 39.000 0.003 0.000 1.124 35 F HN 0.338 nan 8.300 nan 0.000 0.472 36 L N 5.853 127.162 121.223 0.142 0.000 2.270 36 L HA 0.410 4.750 4.340 -0.001 0.000 0.286 36 L C -1.340 175.554 176.870 0.040 0.000 1.059 36 L CA -0.806 54.055 54.840 0.035 0.000 0.839 36 L CB 0.340 42.371 42.059 -0.047 0.000 1.221 36 L HN 0.502 nan 8.230 nan 0.000 0.431 37 L N 6.759 128.005 121.223 0.038 0.000 2.260 37 L HA 0.482 4.822 4.340 -0.001 0.000 0.289 37 L C -0.115 176.764 176.870 0.014 0.000 1.057 37 L CA 0.388 55.254 54.840 0.044 0.000 0.811 37 L CB 1.322 43.427 42.059 0.077 0.000 1.184 37 L HN 0.515 nan 8.230 nan 0.000 0.429 38 I N 1.683 122.258 120.570 0.008 0.000 2.769 38 I HA 0.338 4.507 4.170 -0.001 0.000 0.298 38 I C -0.522 175.612 176.117 0.028 0.000 1.128 38 I CA -0.715 60.587 61.300 0.004 0.000 1.031 38 I CB 1.906 39.895 38.000 -0.019 0.000 1.235 38 I HN 0.489 nan 8.210 nan 0.000 0.423 39 D N 5.207 125.633 120.400 0.043 0.000 2.488 39 D HA -0.079 4.561 4.640 -0.001 0.000 0.238 39 D C 0.896 177.227 176.300 0.051 0.000 1.138 39 D CA 0.658 54.676 54.000 0.029 0.000 0.873 39 D CB 1.269 42.114 40.800 0.075 0.000 1.183 39 D HN 0.720 nan 8.370 nan 0.000 0.458 40 E N 3.177 123.352 120.200 -0.041 0.000 2.058 40 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 40 E C 1.349 178.050 176.600 0.167 0.000 0.997 40 E CA 1.267 57.666 56.400 -0.002 0.000 0.801 40 E CB 0.003 29.631 29.700 -0.120 0.000 0.746 40 E HN 0.690 nan 8.360 nan 0.000 0.450 41 Y N -0.224 120.123 120.300 0.079 0.000 2.153 41 Y HA -0.160 4.390 4.550 -0.001 0.000 0.289 41 Y C 2.591 178.627 175.900 0.227 0.000 1.127 41 Y CA 0.416 58.571 58.100 0.092 0.000 1.131 41 Y CB 0.050 38.595 38.460 0.143 0.000 0.995 41 Y HN -0.048 nan 8.280 nan 0.000 0.505 42 V N 0.816 121.032 119.914 0.504 0.000 2.392 42 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 42 V C 1.914 178.331 176.094 0.537 0.000 1.059 42 V CA 2.239 64.896 62.300 0.594 0.000 1.051 42 V CB -0.854 31.208 31.823 0.398 0.000 0.658 42 V HN 0.474 nan 8.190 nan 0.000 0.455 43 N N -0.208 118.698 118.700 0.343 0.000 2.149 43 N HA -0.215 4.525 4.740 -0.001 0.000 0.188 43 N C 1.896 177.558 175.510 0.253 0.000 1.019 43 N CA 1.502 54.729 53.050 0.295 0.000 0.857 43 N CB -0.120 38.475 38.487 0.180 0.000 0.997 43 N HN 0.454 nan 8.380 nan 0.000 0.426 44 Q N -0.379 119.519 119.800 0.164 0.000 1.967 44 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 44 Q C 1.884 177.874 176.000 -0.017 0.000 0.985 44 Q CA 1.561 57.377 55.803 0.022 0.000 0.839 44 Q CB -0.910 27.758 28.738 -0.115 0.000 0.906 44 Q HN 0.544 nan 8.270 nan 0.000 0.423 45 Y N -0.182 120.060 120.300 -0.097 0.000 2.096 45 Y HA -0.243 4.307 4.550 -0.001 0.000 0.278 45 Y C 1.506 176.961 175.900 -0.742 0.000 1.192 45 Y CA 1.502 59.289 58.100 -0.521 0.000 1.143 45 Y CB -0.306 37.679 38.460 -0.791 0.000 0.963 45 Y HN 0.115 nan 8.280 nan 0.000 0.505 46 F N -2.783 117.374 119.950 0.346 0.000 2.814 46 F HA 0.514 5.040 4.527 -0.001 0.000 0.326 46 F C 1.460 177.412 175.800 0.254 0.000 1.159 46 F CA -0.159 57.986 58.000 0.242 0.000 1.234 46 F CB -0.682 38.462 39.000 0.240 0.000 1.016 46 F HN -0.112 nan 8.300 nan 0.000 0.510 47 A N 0.739 123.784 122.820 0.375 0.000 1.948 47 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 47 A C 2.160 179.915 177.584 0.286 0.000 1.177 47 A CA 2.301 54.550 52.037 0.354 0.000 0.636 47 A CB -0.462 18.667 19.000 0.216 0.000 0.815 47 A HN 0.384 nan 8.150 nan 0.000 0.449 48 N N -0.183 118.623 118.700 0.177 0.000 2.109 48 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 48 N C 1.569 177.124 175.510 0.075 0.000 1.034 48 N CA 1.492 54.611 53.050 0.116 0.000 0.846 48 N CB -0.542 37.989 38.487 0.074 0.000 1.010 48 N HN 0.608 nan 8.380 nan 0.000 0.425 49 K N -0.142 120.254 120.400 -0.008 0.000 2.366 49 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 49 K C 0.758 177.215 176.600 -0.239 0.000 1.045 49 K CA 1.099 57.285 56.287 -0.168 0.000 0.934 49 K CB -0.089 32.247 32.500 -0.273 0.000 0.746 49 K HN 0.085 nan 8.250 nan 0.000 0.470 50 F N 0.008 120.059 119.950 0.168 0.000 2.714 50 F HA 0.058 4.584 4.527 -0.001 0.000 0.294 50 F C 1.766 177.627 175.800 0.102 0.000 1.120 50 F CA 0.072 58.155 58.000 0.139 0.000 1.398 50 F CB 0.009 39.100 39.000 0.153 0.000 1.120 50 F HN -0.012 nan 8.300 nan 0.000 0.589 51 D N 0.868 121.408 120.400 0.234 0.000 2.190 51 D HA -0.181 4.459 4.640 -0.001 0.000 0.200 51 D C 0.899 177.272 176.300 0.122 0.000 0.992 51 D CA 1.449 55.543 54.000 0.157 0.000 0.854 51 D CB -0.172 40.697 40.800 0.114 0.000 0.936 51 D HN 0.254 nan 8.370 nan 0.000 0.462 52 D N 0.422 120.887 120.400 0.109 0.000 2.417 52 D HA -0.043 4.597 4.640 -0.001 0.000 0.225 52 D C 1.087 177.443 176.300 0.093 0.000 0.983 52 D CA 0.496 54.543 54.000 0.079 0.000 0.949 52 D CB -0.117 40.715 40.800 0.055 0.000 0.879 52 D HN 0.524 nan 8.370 nan 0.000 0.520 59 V N 1.980 121.676 119.914 -0.365 0.000 2.612 59 V HA 0.416 4.535 4.120 -0.001 0.000 0.301 59 V C -1.032 174.790 176.094 -0.453 0.000 1.059 59 V CA -0.477 61.627 62.300 -0.326 0.000 0.886 59 V CB 1.649 33.405 31.823 -0.111 0.000 1.007 59 V HN 0.248 nan 8.190 nan 0.000 0.426 60 H N 3.295 122.259 119.070 -0.178 0.000 2.539 60 H HA 0.417 4.972 4.556 -0.001 0.000 0.332 60 H C -0.321 175.039 175.328 0.054 0.000 1.031 60 H CA -0.713 55.311 56.048 -0.040 0.000 1.206 60 H CB 2.446 32.183 29.762 -0.041 0.000 1.446 60 H HN 0.591 nan 8.280 nan 0.000 0.496 61 K N 2.427 122.938 120.400 0.186 0.000 2.218 61 K HA 0.343 4.663 4.320 -0.001 0.000 0.276 61 K C -0.904 175.787 176.600 0.152 0.000 1.022 61 K CA -0.466 55.900 56.287 0.132 0.000 0.946 61 K CB 0.699 33.254 32.500 0.091 0.000 1.000 61 K HN 0.279 nan 8.250 nan 0.000 0.468 62 V N 6.653 126.618 119.914 0.084 0.000 2.398 62 V HA 0.272 4.391 4.120 -0.001 0.000 0.282 62 V C -0.214 175.860 176.094 -0.033 0.000 1.014 62 V CA -0.728 61.556 62.300 -0.026 0.000 0.838 62 V CB 0.883 32.678 31.823 -0.046 0.000 1.018 62 V HN 0.744 nan 8.190 nan 0.000 0.432 63 I N 6.343 126.888 120.570 -0.041 0.000 2.471 63 I HA 0.361 4.530 4.170 -0.001 0.000 0.286 63 I C 0.281 176.364 176.117 -0.057 0.000 1.079 63 I CA 0.126 61.413 61.300 -0.022 0.000 1.398 63 I CB 0.739 38.739 38.000 0.000 0.000 1.403 63 I HN 0.598 nan 8.210 nan 0.000 0.530 64 I N 5.107 125.649 120.570 -0.046 0.000 2.982 64 I HA 0.659 4.828 4.170 -0.001 0.000 0.312 64 I C -2.635 173.401 176.117 -0.134 0.000 1.041 64 I CA -2.881 58.364 61.300 -0.093 0.000 1.053 64 I CB 1.171 39.134 38.000 -0.060 0.000 1.248 64 I HN 0.202 nan 8.210 nan 0.000 0.471 65 P HA 0.020 nan 4.420 nan 0.000 0.269 65 P C -0.800 176.352 177.300 -0.247 0.000 1.211 65 P CA -0.020 62.949 63.100 -0.219 0.000 0.781 65 P CB 0.381 31.941 31.700 -0.234 0.000 0.877 66 A N 2.383 124.993 122.820 -0.351 0.000 2.362 66 A HA 0.546 4.865 4.320 -0.001 0.000 0.276 66 A C 1.111 178.532 177.584 -0.272 0.000 1.153 66 A CA 0.518 52.285 52.037 -0.450 0.000 0.813 66 A CB -1.104 17.221 19.000 -1.125 0.000 1.081 66 A HN 0.801 nan 8.150 nan 0.000 0.507 67 G N 2.029 110.733 108.800 -0.160 0.000 2.574 67 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.282 67 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.282 67 G C 0.774 175.610 174.900 -0.106 0.000 1.257 67 G CA 0.840 45.885 45.100 -0.091 0.000 0.956 67 G HN 1.025 nan 8.290 nan 0.000 0.560 68 E N 0.122 120.276 120.200 -0.077 0.000 2.339 68 E HA -0.100 4.249 4.350 -0.001 0.000 0.201 68 E C 2.389 178.929 176.600 -0.101 0.000 1.015 68 E CA 1.820 58.176 56.400 -0.073 0.000 0.841 68 E CB -0.159 29.522 29.700 -0.033 0.000 0.754 68 E HN 0.523 nan 8.360 nan 0.000 0.508 69 K N -1.066 119.258 120.400 -0.126 0.000 2.211 69 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 69 K C 2.011 178.496 176.600 -0.193 0.000 1.047 69 K CA 1.512 57.714 56.287 -0.141 0.000 0.935 69 K CB -0.165 32.242 32.500 -0.156 0.000 0.728 69 K HN 0.105 nan 8.250 nan 0.000 0.452 70 T N 0.408 114.803 114.554 -0.265 0.000 3.014 70 T HA 0.013 4.363 4.350 -0.001 0.000 0.263 70 T C 0.374 174.749 174.700 -0.541 0.000 1.078 70 T CA 0.609 62.430 62.100 -0.466 0.000 1.135 70 T CB 0.177 68.722 68.868 -0.539 0.000 0.895 70 T HN 0.065 nan 8.240 nan 0.000 0.480 71 K N 3.305 123.532 120.400 -0.288 0.000 2.480 71 K HA 0.192 4.512 4.320 -0.001 0.000 0.241 71 K C -0.130 176.378 176.600 -0.153 0.000 1.261 71 K CA -0.226 55.953 56.287 -0.181 0.000 1.193 71 K CB 0.065 32.496 32.500 -0.115 0.000 1.598 71 K HN 0.393 nan 8.250 nan 0.000 0.278 72 T N -3.684 110.786 114.554 -0.140 0.000 2.883 72 T HA 0.339 4.688 4.350 -0.001 0.000 0.296 72 T C 0.797 175.504 174.700 0.011 0.000 1.117 72 T CA -0.898 61.163 62.100 -0.066 0.000 1.006 72 T CB 0.609 69.487 68.868 0.016 0.000 1.191 72 T HN 0.073 nan 8.240 nan 0.000 0.508 73 F N 0.877 120.871 119.950 0.073 0.000 2.075 73 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 73 F C 2.531 178.426 175.800 0.159 0.000 1.113 73 F CA 1.518 59.606 58.000 0.147 0.000 1.218 73 F CB -0.739 38.321 39.000 0.100 0.000 0.984 73 F HN 0.606 nan 8.300 nan 0.000 0.472 74 E N 0.095 120.484 120.200 0.314 0.000 2.086 74 E HA -0.317 4.033 4.350 -0.001 0.000 0.205 74 E C 2.005 178.675 176.600 0.117 0.000 1.027 74 E CA 1.842 58.339 56.400 0.161 0.000 0.830 74 E CB -0.506 29.253 29.700 0.097 0.000 0.751 74 E HN 0.275 nan 8.360 nan 0.000 0.456 75 Q N -0.836 119.011 119.800 0.078 0.000 2.224 75 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 75 Q C 1.797 177.921 176.000 0.207 0.000 0.970 75 Q CA 1.267 57.074 55.803 0.006 0.000 0.865 75 Q CB -0.337 28.260 28.738 -0.235 0.000 0.922 75 Q HN 0.598 nan 8.270 nan 0.000 0.445 76 Y N -0.107 120.317 120.300 0.206 0.000 2.220 76 Y HA -0.218 4.331 4.550 -0.001 0.000 0.291 76 Y C 2.366 178.317 175.900 0.086 0.000 1.129 76 Y CA 1.869 60.138 58.100 0.281 0.000 1.161 76 Y CB 0.076 38.664 38.460 0.212 0.000 0.997 76 Y HN 0.235 nan 8.280 nan 0.000 0.522 77 Q N 0.537 120.364 119.800 0.046 0.000 1.993 77 Q HA -0.278 4.061 4.340 -0.001 0.000 0.202 77 Q C 2.334 178.279 176.000 -0.092 0.000 0.984 77 Q CA 2.030 57.772 55.803 -0.102 0.000 0.837 77 Q CB -0.359 28.389 28.738 0.017 0.000 0.902 77 Q HN 0.640 nan 8.270 nan 0.000 0.423 78 E N -0.723 119.469 120.200 -0.013 0.000 2.068 78 E HA -0.258 4.091 4.350 -0.001 0.000 0.207 78 E C 1.861 178.444 176.600 -0.028 0.000 1.032 78 E CA 2.154 58.547 56.400 -0.012 0.000 0.839 78 E CB -0.154 29.547 29.700 0.000 0.000 0.758 78 E HN 0.409 nan 8.360 nan 0.000 0.457 79 T N 1.570 116.111 114.554 -0.022 0.000 2.580 79 T HA -0.225 4.124 4.350 -0.001 0.000 0.265 79 T C 1.961 176.569 174.700 -0.153 0.000 1.063 79 T CA 1.733 63.797 62.100 -0.061 0.000 1.170 79 T CB -0.541 68.372 68.868 0.075 0.000 0.863 79 T HN 0.147 nan 8.240 nan 0.000 0.418 80 L N 0.942 122.006 121.223 -0.264 0.000 1.987 80 L HA -0.249 4.090 4.340 -0.001 0.000 0.230 80 L C 2.940 179.654 176.870 -0.261 0.000 1.089 80 L CA 1.692 56.315 54.840 -0.362 0.000 0.802 80 L CB -0.632 41.123 42.059 -0.506 0.000 0.905 80 L HN 0.271 nan 8.230 nan 0.000 0.441 81 E N -0.733 119.354 120.200 -0.189 0.000 2.086 81 E HA -0.335 4.014 4.350 -0.001 0.000 0.205 81 E C 1.933 178.479 176.600 -0.090 0.000 1.027 81 E CA 2.257 58.581 56.400 -0.127 0.000 0.830 81 E CB -0.763 28.891 29.700 -0.078 0.000 0.751 81 E HN 0.541 nan 8.360 nan 0.000 0.456 82 Y N 1.380 121.569 120.300 -0.185 0.000 2.053 82 Y HA -0.234 4.316 4.550 -0.001 0.000 0.277 82 Y C 2.387 178.084 175.900 -0.338 0.000 1.159 82 Y CA 1.990 59.990 58.100 -0.165 0.000 1.125 82 Y CB -0.533 37.838 38.460 -0.147 0.000 0.969 82 Y HN -0.037 nan 8.280 nan 0.000 0.492 83 I N -0.016 120.397 120.570 -0.262 0.000 2.530 83 I HA -0.320 3.849 4.170 -0.001 0.000 0.257 83 I C 2.113 177.888 176.117 -0.570 0.000 1.179 83 I CA 1.135 61.942 61.300 -0.821 0.000 1.440 83 I CB -0.426 37.022 38.000 -0.920 0.000 1.087 83 I HN 0.349 nan 8.210 nan 0.000 0.440 84 L N 0.164 121.197 121.223 -0.317 0.000 2.162 84 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 84 L C 2.468 179.240 176.870 -0.163 0.000 1.086 84 L CA 0.887 55.599 54.840 -0.212 0.000 0.778 84 L CB -0.346 41.601 42.059 -0.188 0.000 0.928 84 L HN 0.280 nan 8.230 nan 0.000 0.446 85 S N -1.671 113.953 115.700 -0.126 0.000 2.711 85 S HA -0.130 4.339 4.470 -0.001 0.000 0.237 85 S C 0.730 175.174 174.600 -0.261 0.000 0.971 85 S CA 0.490 58.572 58.200 -0.197 0.000 0.964 85 S CB -0.710 62.382 63.200 -0.181 0.000 0.775 85 S HN 0.449 nan 8.310 nan 0.000 0.540 86 H N 0.839 119.698 119.070 -0.353 0.000 2.469 86 H HA 0.307 4.863 4.556 -0.001 0.000 0.286 86 H C -0.023 175.266 175.328 -0.064 0.000 1.106 86 H CA -0.922 55.011 56.048 -0.191 0.000 1.055 86 H CB -0.620 29.159 29.762 0.028 0.000 1.618 86 H HN 0.435 nan 8.280 nan 0.000 0.559 87 H N -0.455 118.660 119.070 0.076 0.000 2.458 87 H HA -0.160 4.396 4.556 -0.001 0.000 0.322 87 H C 0.935 176.314 175.328 0.084 0.000 1.038 87 H CA 0.796 56.873 56.048 0.050 0.000 1.120 87 H CB -2.263 27.516 29.762 0.029 0.000 1.489 87 H HN 0.352 nan 8.280 nan 0.000 0.399 88 V N -0.623 119.387 119.914 0.160 0.000 3.996 88 V HA 0.309 4.429 4.120 -0.001 0.000 0.296 88 V C 1.181 177.349 176.094 0.123 0.000 1.074 88 V CA 0.529 62.933 62.300 0.173 0.000 1.132 88 V CB 0.915 32.814 31.823 0.127 0.000 1.161 88 V HN 0.616 nan 8.190 nan 0.000 0.475 89 T N -3.027 111.595 114.554 0.113 0.000 2.843 89 T HA 0.503 4.853 4.350 -0.001 0.000 0.302 89 T C 0.455 175.191 174.700 0.059 0.000 1.232 89 T CA -0.744 61.407 62.100 0.085 0.000 1.009 89 T CB 1.780 70.712 68.868 0.108 0.000 1.254 89 T HN 0.615 nan 8.240 nan 0.000 0.504 90 R N 0.392 120.913 120.500 0.036 0.000 2.170 90 R HA -0.102 4.238 4.340 -0.001 0.000 0.242 90 R C 0.885 177.186 176.300 0.000 0.000 1.145 90 R CA 1.532 57.629 56.100 -0.005 0.000 0.984 90 R CB -0.419 29.882 30.300 0.001 0.000 0.869 90 R HN 0.636 nan 8.270 nan 0.000 0.455 91 N N 0.896 119.675 118.700 0.131 0.000 2.802 91 N HA 0.009 4.749 4.740 -0.001 0.000 0.288 91 N C -1.213 174.502 175.510 0.341 0.000 1.268 91 N CA 0.109 53.355 53.050 0.327 0.000 1.035 91 N CB 0.452 39.153 38.487 0.357 0.000 1.353 91 N HN -0.079 nan 8.380 nan 0.000 0.522 92 T N -0.192 114.450 114.554 0.147 0.000 2.945 92 T HA 0.756 5.105 4.350 -0.001 0.000 0.286 92 T C -0.640 173.968 174.700 -0.154 0.000 1.025 92 T CA -0.622 61.511 62.100 0.055 0.000 1.039 92 T CB 1.626 70.573 68.868 0.131 0.000 1.068 92 T HN 0.230 nan 8.240 nan 0.000 0.497 93 A N 2.210 124.840 122.820 -0.317 0.000 2.365 93 A HA 0.783 5.103 4.320 -0.001 0.000 0.318 93 A C -0.975 176.578 177.584 -0.053 0.000 1.091 93 A CA -0.686 51.118 52.037 -0.388 0.000 0.763 93 A CB 0.799 19.180 19.000 -1.030 0.000 1.248 93 A HN 0.669 nan 8.150 nan 0.000 0.442 94 I N 2.590 123.182 120.570 0.036 0.000 2.354 94 I HA 0.366 4.535 4.170 -0.001 0.000 0.292 94 I C -0.571 175.656 176.117 0.183 0.000 0.989 94 I CA -0.268 61.099 61.300 0.110 0.000 1.188 94 I CB 1.169 39.184 38.000 0.025 0.000 1.342 94 I HN 0.492 nan 8.210 nan 0.000 0.457 95 I N 5.550 126.193 120.570 0.122 0.000 2.390 95 I HA 0.377 4.547 4.170 -0.001 0.000 0.283 95 I C 0.392 176.545 176.117 0.059 0.000 1.016 95 I CA -0.658 60.686 61.300 0.072 0.000 1.151 95 I CB 1.742 39.755 38.000 0.023 0.000 1.293 95 I HN 0.583 nan 8.210 nan 0.000 0.458 96 A N 6.847 129.722 122.820 0.091 0.000 2.350 96 A HA 0.526 4.845 4.320 -0.001 0.000 0.293 96 A C -0.193 177.371 177.584 -0.034 0.000 1.231 96 A CA -0.241 51.840 52.037 0.075 0.000 0.883 96 A CB 0.277 19.384 19.000 0.178 0.000 1.133 96 A HN 0.494 nan 8.150 nan 0.000 0.533 97 V N 3.675 123.546 119.914 -0.071 0.000 2.275 97 V HA 0.712 4.831 4.120 -0.001 0.000 0.272 97 V C 0.743 176.768 176.094 -0.115 0.000 1.028 97 V CA 0.912 63.121 62.300 -0.150 0.000 0.810 97 V CB 0.068 31.735 31.823 -0.260 0.000 1.043 97 V HN 1.518 nan 8.190 nan 0.000 0.453 98 G N 3.423 112.134 108.800 -0.150 0.000 2.350 98 G HA2 0.431 4.391 3.960 -0.001 0.000 0.276 98 G HA3 0.431 4.391 3.960 -0.001 0.000 0.276 98 G C -0.005 174.850 174.900 -0.075 0.000 1.313 98 G CA -0.107 44.937 45.100 -0.093 0.000 0.903 98 G HN 0.871 nan 8.290 nan 0.000 0.490 99 G N -0.926 107.862 108.800 -0.020 0.000 2.583 99 G HA2 0.509 4.468 3.960 -0.001 0.000 0.275 99 G HA3 0.509 4.468 3.960 -0.001 0.000 0.275 99 G C 1.483 176.376 174.900 -0.013 0.000 1.342 99 G CA 0.631 45.726 45.100 -0.008 0.000 1.030 99 G HN 1.734 nan 8.290 nan 0.000 0.520 100 G N -0.575 108.218 108.800 -0.012 0.000 2.432 100 G HA2 0.054 4.013 3.960 -0.001 0.000 0.219 100 G HA3 0.054 4.013 3.960 -0.001 0.000 0.219 100 G C 1.923 176.815 174.900 -0.012 0.000 1.135 100 G CA 1.667 46.756 45.100 -0.018 0.000 0.767 100 G HN 0.908 nan 8.290 nan 0.000 0.550 101 A N 0.388 123.196 122.820 -0.020 0.000 1.933 101 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 101 A C 2.533 180.145 177.584 0.045 0.000 1.175 101 A CA 2.411 54.438 52.037 -0.017 0.000 0.628 101 A CB -0.793 18.181 19.000 -0.043 0.000 0.814 101 A HN 0.297 nan 8.150 nan 0.000 0.444 102 T N -0.462 114.122 114.554 0.051 0.000 2.770 102 T HA 0.028 4.378 4.350 -0.001 0.000 0.263 102 T C 1.992 176.787 174.700 0.158 0.000 1.039 102 T CA 1.301 63.468 62.100 0.112 0.000 1.142 102 T CB -0.618 68.285 68.868 0.058 0.000 0.868 102 T HN 0.552 nan 8.240 nan 0.000 0.435 103 G N 1.756 110.622 108.800 0.110 0.000 2.453 103 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 103 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 103 G C 1.257 176.254 174.900 0.161 0.000 1.201 103 G CA 0.984 46.190 45.100 0.177 0.000 0.784 103 G HN 0.345 nan 8.290 nan 0.000 0.545 104 D N -0.095 120.353 120.400 0.079 0.000 2.170 104 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 104 D C 1.880 178.187 176.300 0.011 0.000 1.004 104 D CA 0.972 54.976 54.000 0.008 0.000 0.860 104 D CB -0.321 40.454 40.800 -0.042 0.000 0.931 104 D HN 0.293 nan 8.370 nan 0.000 0.448 105 F N 1.193 121.106 119.950 -0.062 0.000 2.025 105 F HA 0.010 4.537 4.527 -0.001 0.000 0.291 105 F C 2.266 178.042 175.800 -0.039 0.000 1.150 105 F CA 1.612 59.586 58.000 -0.043 0.000 1.166 105 F CB -0.915 38.061 39.000 -0.041 0.000 0.995 105 F HN -0.043 nan 8.300 nan 0.000 0.474 106 A N 0.804 123.396 122.820 -0.381 0.000 1.915 106 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 106 A C 2.493 179.702 177.584 -0.624 0.000 1.198 106 A CA 2.466 54.207 52.037 -0.493 0.000 0.647 106 A CB -1.995 16.972 19.000 -0.054 0.000 0.825 106 A HN 0.664 nan 8.150 nan 0.000 0.456 107 G N -1.448 106.959 108.800 -0.655 0.000 2.491 107 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 107 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 107 G C 1.429 175.879 174.900 -0.751 0.000 1.180 107 G CA 1.273 45.569 45.100 -1.340 0.000 0.774 107 G HN 0.474 nan 8.290 nan 0.000 0.562 108 F N 1.651 121.239 119.950 -0.604 0.000 2.120 108 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 108 F C 2.750 178.294 175.800 -0.428 0.000 1.095 108 F CA 1.134 58.840 58.000 -0.491 0.000 1.249 108 F CB -0.648 38.079 39.000 -0.454 0.000 0.995 108 F HN 0.031 nan 8.300 nan 0.000 0.480 109 V N 0.538 120.140 119.914 -0.520 0.000 2.255 109 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 109 V C 2.791 178.538 176.094 -0.579 0.000 1.051 109 V CA 2.079 64.049 62.300 -0.551 0.000 1.018 109 V CB -1.778 29.654 31.823 -0.652 0.000 0.641 109 V HN 0.431 nan 8.190 nan 0.000 0.445 110 A N -0.274 122.165 122.820 -0.635 0.000 2.019 110 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 110 A C 2.300 179.382 177.584 -0.836 0.000 1.164 110 A CA 1.889 53.568 52.037 -0.597 0.000 0.644 110 A CB -0.581 18.070 19.000 -0.582 0.000 0.805 110 A HN 0.601 nan 8.150 nan 0.000 0.449 111 A N -0.685 121.508 122.820 -1.044 0.000 2.016 111 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 111 A C 2.267 179.405 177.584 -0.744 0.000 1.162 111 A CA 2.025 53.217 52.037 -1.410 0.000 0.662 111 A CB -0.643 17.832 19.000 -0.875 0.000 0.812 111 A HN 0.666 nan 8.150 nan 0.000 0.450 112 T N -3.248 110.952 114.554 -0.589 0.000 3.034 112 T HA 0.234 4.583 4.350 -0.001 0.000 0.248 112 T C 0.596 175.084 174.700 -0.354 0.000 1.040 112 T CA -0.065 61.782 62.100 -0.423 0.000 1.107 112 T CB -0.571 68.023 68.868 -0.456 0.000 0.932 112 T HN 0.134 nan 8.240 nan 0.000 0.474 113 L N 4.349 125.335 121.223 -0.396 0.000 2.737 113 L HA 0.174 4.514 4.340 -0.001 0.000 0.275 113 L C 0.342 177.070 176.870 -0.237 0.000 1.179 113 L CA -0.020 54.625 54.840 -0.324 0.000 0.970 113 L CB -1.086 40.771 42.059 -0.338 0.000 1.268 113 L HN 0.435 nan 8.230 nan 0.000 0.485 114 L N 5.712 126.822 121.223 -0.187 0.000 3.634 114 L HA -0.376 3.963 4.340 -0.001 0.000 0.423 114 L C 1.195 177.996 176.870 -0.115 0.000 1.253 114 L CA 0.512 55.276 54.840 -0.128 0.000 0.885 114 L CB -1.670 40.328 42.059 -0.103 0.000 1.789 114 L HN 0.898 nan 8.230 nan 0.000 0.904 115 R N -2.624 117.796 120.500 -0.133 0.000 4.010 115 R HA -0.180 4.159 4.340 -0.001 0.000 0.409 115 R C 0.761 177.003 176.300 -0.096 0.000 1.120 115 R CA 1.176 57.214 56.100 -0.103 0.000 1.244 115 R CB -1.754 28.514 30.300 -0.053 0.000 1.799 115 R HN 1.156 nan 8.270 nan 0.000 0.559 116 G N -0.439 108.275 108.800 -0.144 0.000 2.362 116 G HA2 0.260 4.220 3.960 -0.001 0.000 0.189 116 G HA3 0.260 4.220 3.960 -0.001 0.000 0.189 116 G C -0.305 174.558 174.900 -0.062 0.000 1.374 116 G CA -0.389 44.661 45.100 -0.084 0.000 1.140 116 G HN 0.503 nan 8.290 nan 0.000 0.611 117 V N -0.172 119.671 119.914 -0.119 0.000 3.547 117 V HA 0.757 4.876 4.120 -0.001 0.000 0.289 117 V C 0.342 176.345 176.094 -0.152 0.000 1.226 117 V CA -1.372 60.809 62.300 -0.198 0.000 0.966 117 V CB 1.047 32.767 31.823 -0.171 0.000 1.255 117 V HN 0.701 nan 8.190 nan 0.000 0.466 118 H N 0.132 119.210 119.070 0.014 0.000 2.487 118 H HA 0.480 5.036 4.556 -0.001 0.000 0.333 118 H C -1.318 174.076 175.328 0.109 0.000 1.114 118 H CA -0.344 55.716 56.048 0.020 0.000 1.310 118 H CB 1.426 31.059 29.762 -0.214 0.000 1.462 118 H HN 0.716 nan 8.280 nan 0.000 0.516 119 F N 4.009 124.018 119.950 0.099 0.000 2.477 119 F HA 0.334 4.860 4.527 -0.001 0.000 0.335 119 F C -1.185 174.589 175.800 -0.044 0.000 1.130 119 F CA -0.945 57.073 58.000 0.029 0.000 0.948 119 F CB 0.889 39.962 39.000 0.121 0.000 1.154 119 F HN 0.267 nan 8.300 nan 0.000 0.439 120 I N 5.836 126.288 120.570 -0.197 0.000 2.436 120 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 120 I C -0.768 175.054 176.117 -0.493 0.000 1.010 120 I CA -0.654 60.434 61.300 -0.353 0.000 1.098 120 I CB 1.902 39.825 38.000 -0.129 0.000 1.266 120 I HN 0.576 nan 8.210 nan 0.000 0.434 121 Q N 5.551 125.044 119.800 -0.511 0.000 2.340 121 Q HA 0.387 4.727 4.340 -0.001 0.000 0.259 121 Q C -0.711 175.214 176.000 -0.125 0.000 0.964 121 Q CA -0.417 55.159 55.803 -0.377 0.000 0.900 121 Q CB 2.705 31.180 28.738 -0.439 0.000 1.228 121 Q HN 0.355 nan 8.270 nan 0.000 0.449 122 V N 5.811 125.683 119.914 -0.070 0.000 2.205 122 V HA 0.192 4.311 4.120 -0.001 0.000 0.263 122 V C -2.038 174.010 176.094 -0.075 0.000 1.138 122 V CA -1.458 60.865 62.300 0.039 0.000 1.059 122 V CB 0.599 32.468 31.823 0.078 0.000 1.232 122 V HN 0.539 nan 8.190 nan 0.000 0.469 123 P HA 0.103 nan 4.420 nan 0.000 0.267 123 P C 0.696 177.896 177.300 -0.166 0.000 1.205 123 P CA 0.375 63.337 63.100 -0.230 0.000 0.765 123 P CB 1.398 32.810 31.700 -0.479 0.000 0.828 124 T N -1.446 112.968 114.554 -0.234 0.000 2.975 124 T HA 0.112 4.462 4.350 -0.001 0.000 0.257 124 T C 0.804 175.547 174.700 0.071 0.000 1.003 124 T CA 0.215 62.154 62.100 -0.268 0.000 0.932 124 T CB -0.382 68.111 68.868 -0.625 0.000 1.087 124 T HN 0.514 nan 8.240 nan 0.000 0.512 125 T N -0.916 113.689 114.554 0.085 0.000 2.937 125 T HA 0.659 5.009 4.350 -0.001 0.000 0.283 125 T C 1.258 176.115 174.700 0.261 0.000 1.012 125 T CA -0.986 61.207 62.100 0.155 0.000 0.997 125 T CB 1.133 70.063 68.868 0.103 0.000 1.136 125 T HN 0.025 nan 8.240 nan 0.000 0.551 126 I N 0.161 120.878 120.570 0.244 0.000 2.233 126 I HA 0.007 4.177 4.170 -0.001 0.000 0.243 126 I C 2.516 178.818 176.117 0.309 0.000 1.093 126 I CA 0.788 62.254 61.300 0.276 0.000 1.380 126 I CB -0.289 37.811 38.000 0.167 0.000 1.067 126 I HN 0.586 nan 8.210 nan 0.000 0.413 127 L N 1.072 122.443 121.223 0.246 0.000 2.187 127 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 127 L C 2.465 179.486 176.870 0.252 0.000 1.100 127 L CA 1.272 56.277 54.840 0.274 0.000 0.765 127 L CB -0.240 41.935 42.059 0.192 0.000 0.904 127 L HN 0.229 nan 8.230 nan 0.000 0.437 128 A N -0.876 122.033 122.820 0.148 0.000 2.248 128 A HA -0.205 4.114 4.320 -0.001 0.000 0.210 128 A C 1.862 179.403 177.584 -0.071 0.000 1.174 128 A CA 0.984 53.015 52.037 -0.009 0.000 0.750 128 A CB -0.938 17.988 19.000 -0.124 0.000 0.780 128 A HN 0.800 nan 8.150 nan 0.000 0.478 129 H N -1.642 117.448 119.070 0.034 0.000 2.551 129 H HA 0.035 4.591 4.556 -0.001 0.000 0.266 129 H C 0.955 176.392 175.328 0.181 0.000 0.977 129 H CA 1.398 57.543 56.048 0.161 0.000 1.163 129 H CB 0.067 30.076 29.762 0.412 0.000 1.381 129 H HN 0.498 nan 8.280 nan 0.000 0.581 130 D N 0.680 120.908 120.400 -0.287 0.000 2.716 130 D HA -0.078 4.561 4.640 -0.001 0.000 0.273 130 D C 2.273 178.551 176.300 -0.038 0.000 1.024 130 D CA 1.697 55.575 54.000 -0.203 0.000 0.944 130 D CB 0.105 40.824 40.800 -0.135 0.000 1.186 130 D HN 0.264 nan 8.370 nan 0.000 0.485 131 S N -0.167 115.524 115.700 -0.016 0.000 2.399 131 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 131 S C 2.050 176.640 174.600 -0.018 0.000 1.022 131 S CA 1.527 59.723 58.200 -0.007 0.000 0.983 131 S CB -0.814 62.379 63.200 -0.011 0.000 0.803 131 S HN 0.274 nan 8.310 nan 0.000 0.480 132 S N 0.491 116.157 115.700 -0.056 0.000 2.481 132 S HA 0.168 4.637 4.470 -0.001 0.000 0.231 132 S C 0.602 175.192 174.600 -0.016 0.000 0.996 132 S CA 0.014 58.168 58.200 -0.077 0.000 0.942 132 S CB -0.546 62.561 63.200 -0.155 0.000 0.768 132 S HN 0.342 nan 8.310 nan 0.000 0.520 133 V N 1.075 121.013 119.914 0.040 0.000 2.630 133 V HA 0.711 4.830 4.120 -0.001 0.000 0.305 133 V C 1.326 177.518 176.094 0.163 0.000 1.046 133 V CA 0.104 62.491 62.300 0.144 0.000 0.934 133 V CB 0.667 32.559 31.823 0.115 0.000 1.003 133 V HN 0.528 nan 8.190 nan 0.000 0.451 134 G N 2.493 111.471 108.800 0.296 0.000 2.279 134 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.223 134 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.223 134 G C 1.089 176.140 174.900 0.251 0.000 1.015 134 G CA 0.128 45.397 45.100 0.282 0.000 0.621 134 G HN 2.345 nan 8.290 nan 0.000 0.506 135 G N 0.059 108.943 108.800 0.140 0.000 2.272 135 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.280 135 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.280 135 G C 0.127 175.062 174.900 0.057 0.000 1.067 135 G CA 1.350 46.516 45.100 0.110 0.000 0.902 135 G HN 1.150 nan 8.290 nan 0.000 0.500 136 K N 0.688 121.065 120.400 -0.038 0.000 2.765 136 K HA 0.462 4.782 4.320 -0.001 0.000 0.246 136 K C 1.326 177.781 176.600 -0.241 0.000 1.254 136 K CA -0.156 55.968 56.287 -0.272 0.000 1.219 136 K CB 0.120 32.471 32.500 -0.248 0.000 1.747 136 K HN 0.597 nan 8.250 nan 0.000 0.372 137 V N -1.290 118.511 119.914 -0.187 0.000 3.376 137 V HA 0.780 4.900 4.120 -0.001 0.000 0.303 137 V C 0.507 176.373 176.094 -0.381 0.000 1.100 137 V CA 0.163 62.348 62.300 -0.193 0.000 1.126 137 V CB 1.043 32.781 31.823 -0.142 0.000 1.085 137 V HN 0.609 nan 8.190 nan 0.000 0.480 138 G N 2.029 110.566 108.800 -0.439 0.000 2.350 138 G HA2 0.449 4.408 3.960 -0.001 0.000 0.304 138 G HA3 0.449 4.408 3.960 -0.001 0.000 0.304 138 G C -1.255 173.331 174.900 -0.523 0.000 1.421 138 G CA -0.418 44.222 45.100 -0.767 0.000 0.934 138 G HN 1.884 nan 8.290 nan 0.000 0.632 139 I N -2.307 117.890 120.570 -0.621 0.000 3.294 139 I HA 0.727 4.897 4.170 -0.001 0.000 0.311 139 I C -0.649 175.220 176.117 -0.413 0.000 1.111 139 I CA -1.491 59.572 61.300 -0.395 0.000 0.976 139 I CB 2.156 39.944 38.000 -0.353 0.000 1.260 139 I HN 0.413 nan 8.210 nan 0.000 0.474 140 N N 1.405 119.914 118.700 -0.317 0.000 2.463 140 N HA 0.420 5.159 4.740 -0.001 0.000 0.270 140 N C -0.741 174.612 175.510 -0.263 0.000 1.205 140 N CA -0.255 52.643 53.050 -0.254 0.000 0.974 140 N CB 1.657 40.086 38.487 -0.097 0.000 1.197 140 N HN 0.729 nan 8.380 nan 0.000 0.504 141 S N -0.722 114.898 115.700 -0.134 0.000 2.704 141 S HA 0.324 4.793 4.470 -0.001 0.000 0.296 141 S C 0.252 174.908 174.600 0.092 0.000 1.138 141 S CA -0.678 57.562 58.200 0.066 0.000 0.875 141 S CB 1.132 64.357 63.200 0.042 0.000 1.151 141 S HN 0.420 nan 8.310 nan 0.000 0.500 142 K N 0.615 121.109 120.400 0.156 0.000 2.525 142 K HA 0.156 4.475 4.320 -0.001 0.000 0.192 142 K C 0.875 177.525 176.600 0.084 0.000 1.029 142 K CA 0.288 56.662 56.287 0.146 0.000 1.029 142 K CB 0.099 32.667 32.500 0.113 0.000 0.814 142 K HN 0.392 nan 8.250 nan 0.000 0.503 143 Q N -0.550 119.244 119.800 -0.011 0.000 2.317 143 Q HA 0.181 4.520 4.340 -0.001 0.000 0.220 143 Q C 0.718 176.585 176.000 -0.221 0.000 0.873 143 Q CA 0.278 56.041 55.803 -0.067 0.000 0.936 143 Q CB 1.891 30.601 28.738 -0.048 0.000 1.105 143 Q HN 0.358 nan 8.270 nan 0.000 0.520 144 G N 0.205 108.741 108.800 -0.441 0.000 2.345 144 G HA2 0.045 4.005 3.960 -0.001 0.000 0.285 144 G HA3 0.045 4.005 3.960 -0.001 0.000 0.285 144 G C -1.462 172.990 174.900 -0.747 0.000 1.297 144 G CA -0.945 43.700 45.100 -0.759 0.000 0.875 144 G HN -0.192 nan 8.290 nan 0.000 0.506 145 K N 2.619 122.653 120.400 -0.611 0.000 2.338 145 K HA 0.197 4.516 4.320 -0.001 0.000 0.290 145 K C 0.185 176.557 176.600 -0.381 0.000 1.069 145 K CA -0.137 55.892 56.287 -0.429 0.000 0.941 145 K CB -0.034 32.228 32.500 -0.396 0.000 1.023 145 K HN 0.697 nan 8.250 nan 0.000 0.477 146 N N 3.450 121.958 118.700 -0.321 0.000 2.556 146 N HA -0.208 4.532 4.740 -0.001 0.000 0.288 146 N C 0.078 175.395 175.510 -0.322 0.000 1.226 146 N CA 0.215 53.066 53.050 -0.330 0.000 0.719 146 N CB -0.573 37.727 38.487 -0.311 0.000 0.923 146 N HN 0.397 nan 8.380 nan 0.000 0.544 147 L N -0.405 120.637 121.223 -0.301 0.000 2.590 147 L HA 0.323 4.662 4.340 -0.001 0.000 0.227 147 L C 0.738 177.459 176.870 -0.250 0.000 1.099 147 L CA 0.477 55.178 54.840 -0.232 0.000 0.872 147 L CB -0.077 41.883 42.059 -0.164 0.000 1.088 147 L HN 0.341 nan 8.230 nan 0.000 0.479 148 I N -0.704 119.642 120.570 -0.373 0.000 2.474 148 I HA 0.690 4.860 4.170 -0.001 0.000 0.294 148 I C 0.550 176.189 176.117 -0.796 0.000 1.005 148 I CA -0.268 60.750 61.300 -0.470 0.000 1.113 148 I CB 1.714 39.416 38.000 -0.498 0.000 1.289 148 I HN 0.076 nan 8.210 nan 0.000 0.436 149 G N 3.198 111.473 108.800 -0.876 0.000 2.360 149 G HA2 0.820 4.779 3.960 -0.001 0.000 0.276 149 G HA3 0.820 4.779 3.960 -0.001 0.000 0.276 149 G C -1.977 172.578 174.900 -0.576 0.000 1.256 149 G CA 0.157 44.558 45.100 -1.165 0.000 0.890 149 G HN 1.068 nan 8.290 nan 0.000 0.486 150 A N -1.686 120.880 122.820 -0.425 0.000 2.515 150 A HA 0.712 5.031 4.320 -0.001 0.000 0.292 150 A C -2.145 175.289 177.584 -0.250 0.000 1.065 150 A CA -0.683 51.255 52.037 -0.166 0.000 0.641 150 A CB 0.412 19.451 19.000 0.066 0.000 1.306 150 A HN 1.299 nan 8.150 nan 0.000 0.441 151 F N 0.602 120.575 119.950 0.037 0.000 2.404 151 F HA 0.603 5.130 4.527 -0.001 0.000 0.354 151 F C -0.421 175.467 175.800 0.146 0.000 1.122 151 F CA 0.262 58.298 58.000 0.060 0.000 1.080 151 F CB 1.375 40.392 39.000 0.027 0.000 1.131 151 F HN 0.501 nan 8.300 nan 0.000 0.471 152 Y N 3.875 124.229 120.300 0.091 0.000 2.359 152 Y HA 0.384 4.934 4.550 -0.001 0.000 0.336 152 Y C -0.185 175.747 175.900 0.055 0.000 1.098 152 Y CA -1.110 57.020 58.100 0.050 0.000 1.272 152 Y CB 0.644 39.093 38.460 -0.019 0.000 1.112 152 Y HN 0.483 nan 8.280 nan 0.000 0.481 153 R N 6.578 126.949 120.500 -0.215 0.000 2.486 153 R HA 0.055 4.395 4.340 -0.001 0.000 0.303 153 R C -2.339 173.719 176.300 -0.404 0.000 0.958 153 R CA -1.083 54.858 56.100 -0.265 0.000 1.077 153 R CB -0.050 30.172 30.300 -0.131 0.000 0.921 153 R HN 0.409 nan 8.270 nan 0.000 0.406 154 P HA -0.021 nan 4.420 nan 0.000 0.272 154 P C 0.135 177.172 177.300 -0.438 0.000 1.223 154 P CA -0.097 62.732 63.100 -0.451 0.000 0.784 154 P CB 0.842 32.061 31.700 -0.802 0.000 0.923 155 T N 0.326 114.761 114.554 -0.199 0.000 2.833 155 T HA 0.112 4.462 4.350 -0.001 0.000 0.269 155 T C 0.844 175.484 174.700 -0.099 0.000 1.054 155 T CA 1.725 63.779 62.100 -0.077 0.000 1.135 155 T CB -0.219 68.654 68.868 0.008 0.000 0.869 155 T HN 0.804 nan 8.240 nan 0.000 0.466 156 A N -0.432 122.261 122.820 -0.212 0.000 2.583 156 A HA 0.578 4.898 4.320 -0.001 0.000 0.292 156 A C -1.810 175.704 177.584 -0.117 0.000 1.045 156 A CA -0.731 51.253 52.037 -0.088 0.000 0.672 156 A CB 1.044 19.979 19.000 -0.109 0.000 1.283 156 A HN 0.006 nan 8.150 nan 0.000 0.419 157 V N 1.681 121.612 119.914 0.028 0.000 2.378 157 V HA 0.447 4.566 4.120 -0.001 0.000 0.288 157 V C -0.960 175.259 176.094 0.207 0.000 1.016 157 V CA -0.147 62.178 62.300 0.042 0.000 0.840 157 V CB 1.112 32.974 31.823 0.066 0.000 0.994 157 V HN 0.616 nan 8.190 nan 0.000 0.431 158 I N 5.401 126.112 120.570 0.235 0.000 2.310 158 I HA 0.268 4.438 4.170 -0.001 0.000 0.287 158 I C -0.332 176.028 176.117 0.407 0.000 1.073 158 I CA -0.077 61.447 61.300 0.374 0.000 1.216 158 I CB 0.408 38.622 38.000 0.357 0.000 1.415 158 I HN 0.572 nan 8.210 nan 0.000 0.480 159 Y N 5.411 125.863 120.300 0.252 0.000 2.700 159 Y HA 0.242 4.792 4.550 -0.001 0.000 0.333 159 Y C 0.098 176.104 175.900 0.177 0.000 1.036 159 Y CA -0.977 57.261 58.100 0.229 0.000 1.287 159 Y CB 0.588 39.154 38.460 0.176 0.000 1.132 159 Y HN 0.453 nan 8.280 nan 0.000 0.510 160 D N 6.315 126.963 120.400 0.413 0.000 2.393 160 D HA 0.089 4.728 4.640 -0.001 0.000 0.232 160 D C 0.812 176.979 176.300 -0.222 0.000 1.192 160 D CA -0.026 53.918 54.000 -0.094 0.000 0.882 160 D CB 0.778 41.246 40.800 -0.554 0.000 1.038 160 D HN 0.713 nan 8.370 nan 0.000 0.499 161 L N 2.451 123.433 121.223 -0.401 0.000 2.551 161 L HA -0.104 4.236 4.340 -0.001 0.000 0.230 161 L C 1.241 177.936 176.870 -0.291 0.000 1.163 161 L CA 0.582 55.089 54.840 -0.556 0.000 0.826 161 L CB -0.116 41.262 42.059 -1.134 0.000 0.943 161 L HN 0.333 nan 8.230 nan 0.000 0.452 162 D N -0.251 120.023 120.400 -0.210 0.000 2.317 162 D HA -0.091 4.548 4.640 -0.001 0.000 0.211 162 D C 1.977 178.288 176.300 0.019 0.000 0.966 162 D CA 0.858 54.846 54.000 -0.021 0.000 0.876 162 D CB 0.086 40.844 40.800 -0.070 0.000 0.927 162 D HN 0.259 nan 8.370 nan 0.000 0.519 163 F N 1.273 121.239 119.950 0.026 0.000 2.171 163 F HA -0.086 4.440 4.527 -0.001 0.000 0.300 163 F C 2.377 178.246 175.800 0.115 0.000 1.090 163 F CA 0.538 58.525 58.000 -0.022 0.000 1.293 163 F CB -0.874 38.054 39.000 -0.120 0.000 1.013 163 F HN -0.061 nan 8.300 nan 0.000 0.486 164 L N -0.144 121.255 121.223 0.292 0.000 2.127 164 L HA -0.244 4.096 4.340 -0.001 0.000 0.211 164 L C 2.025 179.005 176.870 0.182 0.000 1.089 164 L CA 1.330 56.300 54.840 0.218 0.000 0.757 164 L CB -0.950 41.211 42.059 0.169 0.000 0.899 164 L HN 0.108 nan 8.230 nan 0.000 0.434 165 K N -0.108 120.403 120.400 0.186 0.000 2.589 165 K HA -0.137 4.183 4.320 -0.001 0.000 0.195 165 K C 1.421 178.097 176.600 0.127 0.000 1.042 165 K CA 1.516 57.894 56.287 0.153 0.000 0.940 165 K CB -0.325 32.264 32.500 0.148 0.000 0.776 165 K HN 0.483 nan 8.250 nan 0.000 0.487 166 T N -2.201 112.425 114.554 0.120 0.000 3.252 166 T HA 0.261 4.611 4.350 -0.001 0.000 0.286 166 T C 0.042 174.729 174.700 -0.020 0.000 1.013 166 T CA -0.536 61.584 62.100 0.033 0.000 0.914 166 T CB -0.049 68.774 68.868 -0.075 0.000 1.131 166 T HN -0.083 nan 8.240 nan 0.000 0.529 167 L N 2.724 123.979 121.223 0.053 0.000 2.278 167 L HA 0.468 4.808 4.340 -0.001 0.000 0.287 167 L C -2.202 174.729 176.870 0.101 0.000 1.072 167 L CA -2.295 52.583 54.840 0.064 0.000 0.819 167 L CB 0.769 42.884 42.059 0.093 0.000 1.176 167 L HN 0.050 nan 8.230 nan 0.000 0.435 168 P HA -0.063 nan 4.420 nan 0.000 0.269 168 P C 0.619 178.027 177.300 0.180 0.000 1.211 168 P CA 0.028 63.210 63.100 0.136 0.000 0.781 168 P CB 0.531 32.304 31.700 0.122 0.000 0.877 169 F N 1.519 121.471 119.950 0.003 0.000 2.126 169 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 169 F C 2.359 178.154 175.800 -0.009 0.000 1.096 169 F CA 1.404 59.386 58.000 -0.030 0.000 1.255 169 F CB 0.027 38.993 39.000 -0.057 0.000 0.997 169 F HN 0.277 nan 8.300 nan 0.000 0.479 170 K N -0.239 120.224 120.400 0.105 0.000 2.144 170 K HA -0.277 4.043 4.320 -0.001 0.000 0.209 170 K C 1.820 178.443 176.600 0.038 0.000 1.047 170 K CA 1.884 58.204 56.287 0.055 0.000 0.927 170 K CB -0.055 32.482 32.500 0.062 0.000 0.716 170 K HN 0.332 nan 8.250 nan 0.000 0.454 171 Q N -0.248 119.576 119.800 0.040 0.000 2.376 171 Q HA 0.058 4.397 4.340 -0.001 0.000 0.206 171 Q C 2.094 178.108 176.000 0.023 0.000 0.921 171 Q CA 0.553 56.389 55.803 0.055 0.000 0.911 171 Q CB 0.228 29.015 28.738 0.081 0.000 1.032 171 Q HN 0.436 nan 8.270 nan 0.000 0.510 172 I N 0.434 120.972 120.570 -0.053 0.000 2.233 172 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 172 I C 2.220 178.195 176.117 -0.236 0.000 1.093 172 I CA 0.912 62.146 61.300 -0.110 0.000 1.380 172 I CB -0.296 37.643 38.000 -0.102 0.000 1.067 172 I HN 0.112 nan 8.210 nan 0.000 0.413 173 L N -0.008 120.902 121.223 -0.521 0.000 2.042 173 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 173 L C 2.796 179.625 176.870 -0.069 0.000 1.076 173 L CA 1.334 55.796 54.840 -0.630 0.000 0.749 173 L CB -0.554 40.832 42.059 -1.122 0.000 0.893 173 L HN 0.266 nan 8.230 nan 0.000 0.432 174 S N -0.018 115.749 115.700 0.111 0.000 2.365 174 S HA -0.194 4.276 4.470 -0.001 0.000 0.221 174 S C 2.003 176.718 174.600 0.192 0.000 1.037 174 S CA 1.739 60.094 58.200 0.259 0.000 1.060 174 S CB -0.620 62.702 63.200 0.204 0.000 0.974 174 S HN 0.538 nan 8.310 nan 0.000 0.427 175 G N -0.485 108.405 108.800 0.150 0.000 2.459 175 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 175 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 175 G C 1.314 176.302 174.900 0.148 0.000 1.183 175 G CA 1.121 46.319 45.100 0.163 0.000 0.776 175 G HN 0.662 nan 8.290 nan 0.000 0.552 176 Y N 2.055 122.347 120.300 -0.014 0.000 2.132 176 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 176 Y C 2.947 178.876 175.900 0.048 0.000 1.193 176 Y CA 1.812 59.885 58.100 -0.045 0.000 1.157 176 Y CB -0.298 38.068 38.460 -0.157 0.000 0.966 176 Y HN 0.280 nan 8.280 nan 0.000 0.511 177 A N 0.134 122.997 122.820 0.072 0.000 1.997 177 A HA -0.257 4.062 4.320 -0.001 0.000 0.221 177 A C 2.060 179.604 177.584 -0.066 0.000 1.172 177 A CA 2.148 54.171 52.037 -0.023 0.000 0.645 177 A CB -0.539 18.451 19.000 -0.018 0.000 0.813 177 A HN 0.606 nan 8.150 nan 0.000 0.454 178 E N -0.574 119.605 120.200 -0.035 0.000 2.086 178 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 178 E C 2.230 178.739 176.600 -0.151 0.000 0.975 178 E CA 1.059 57.416 56.400 -0.073 0.000 0.813 178 E CB -0.602 29.171 29.700 0.122 0.000 0.768 178 E HN 0.396 nan 8.360 nan 0.000 0.457 179 V N 1.023 120.886 119.914 -0.085 0.000 2.392 179 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 179 V C 2.221 178.269 176.094 -0.076 0.000 1.059 179 V CA 1.839 64.079 62.300 -0.101 0.000 1.051 179 V CB -0.638 31.045 31.823 -0.234 0.000 0.658 179 V HN 0.268 nan 8.190 nan 0.000 0.455 180 Y N 0.775 120.803 120.300 -0.454 0.000 2.220 180 Y HA -0.176 4.374 4.550 -0.001 0.000 0.291 180 Y C 2.677 178.531 175.900 -0.077 0.000 1.129 180 Y CA 2.092 60.007 58.100 -0.308 0.000 1.161 180 Y CB -0.026 38.157 38.460 -0.463 0.000 0.997 180 Y HN 0.112 nan 8.280 nan 0.000 0.522 181 K N -0.473 119.864 120.400 -0.106 0.000 2.032 181 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 181 K C 1.754 178.339 176.600 -0.025 0.000 1.048 181 K CA 2.263 58.478 56.287 -0.119 0.000 0.927 181 K CB -0.473 31.970 32.500 -0.095 0.000 0.712 181 K HN 0.574 nan 8.250 nan 0.000 0.441 182 H N -0.704 118.394 119.070 0.045 0.000 2.353 182 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 182 H C 2.106 177.468 175.328 0.056 0.000 1.090 182 H CA 0.798 56.895 56.048 0.081 0.000 1.327 182 H CB 0.010 29.876 29.762 0.174 0.000 1.383 182 H HN 0.401 nan 8.280 nan 0.000 0.508 183 A N 1.265 124.182 122.820 0.161 0.000 1.883 183 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 183 A C 2.391 180.017 177.584 0.071 0.000 1.186 183 A CA 1.282 53.394 52.037 0.124 0.000 0.624 183 A CB -0.856 18.214 19.000 0.116 0.000 0.822 183 A HN 0.301 nan 8.150 nan 0.000 0.444 184 L N -0.631 120.552 121.223 -0.066 0.000 2.043 184 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 184 L C 1.530 178.452 176.870 0.087 0.000 1.075 184 L CA 0.681 55.523 54.840 0.004 0.000 0.752 184 L CB -0.493 41.463 42.059 -0.172 0.000 0.891 184 L HN 0.293 nan 8.230 nan 0.000 0.432 185 L N 0.009 121.271 121.223 0.065 0.000 2.693 185 L HA 0.001 4.341 4.340 -0.001 0.000 0.242 185 L C 0.812 177.733 176.870 0.085 0.000 1.157 185 L CA 1.017 55.894 54.840 0.061 0.000 0.929 185 L CB -1.267 40.843 42.059 0.086 0.000 1.103 185 L HN 0.338 nan 8.230 nan 0.000 0.430 186 N N -0.011 118.761 118.700 0.119 0.000 2.365 186 N HA 0.207 4.947 4.740 -0.001 0.000 0.257 186 N C 0.909 176.489 175.510 0.117 0.000 1.287 186 N CA 0.659 53.769 53.050 0.100 0.000 0.882 186 N CB 1.604 40.147 38.487 0.093 0.000 1.250 186 N HN 0.328 nan 8.380 nan 0.000 0.507 187 G N 1.469 110.397 108.800 0.213 0.000 2.692 187 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.248 187 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.248 187 G C 0.688 175.587 174.900 -0.001 0.000 1.340 187 G CA 0.066 45.330 45.100 0.273 0.000 0.896 187 G HN 0.314 nan 8.290 nan 0.000 0.570 188 E N -0.536 119.318 120.200 -0.577 0.000 2.023 188 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 188 E C 2.829 179.260 176.600 -0.282 0.000 1.003 188 E CA 1.619 57.529 56.400 -0.817 0.000 0.809 188 E CB -0.342 28.882 29.700 -0.793 0.000 0.755 188 E HN 0.637 nan 8.360 nan 0.000 0.449 189 S N 0.191 115.790 115.700 -0.168 0.000 2.457 189 S HA -0.370 4.099 4.470 -0.001 0.000 0.269 189 S C 1.925 176.525 174.600 0.001 0.000 1.139 189 S CA 2.197 60.359 58.200 -0.064 0.000 1.176 189 S CB -0.337 62.843 63.200 -0.033 0.000 1.088 189 S HN 0.403 nan 8.310 nan 0.000 0.443 190 A N -0.711 122.131 122.820 0.038 0.000 1.984 190 A HA 0.151 4.470 4.320 -0.001 0.000 0.214 190 A C 2.321 180.010 177.584 0.175 0.000 1.173 190 A CA 1.589 53.702 52.037 0.127 0.000 0.673 190 A CB -1.097 17.985 19.000 0.137 0.000 0.830 190 A HN 0.607 nan 8.150 nan 0.000 0.453 191 T N 0.755 115.380 114.554 0.117 0.000 2.588 191 T HA -0.180 4.170 4.350 -0.001 0.000 0.261 191 T C 1.937 176.760 174.700 0.206 0.000 1.069 191 T CA 1.754 63.962 62.100 0.180 0.000 1.172 191 T CB -0.381 68.631 68.868 0.240 0.000 0.863 191 T HN 0.596 nan 8.240 nan 0.000 0.408 192 Q N 0.570 120.417 119.800 0.078 0.000 2.437 192 Q HA -0.099 4.240 4.340 -0.001 0.000 0.210 192 Q C 1.894 177.942 176.000 0.079 0.000 0.972 192 Q CA 1.053 56.889 55.803 0.054 0.000 0.903 192 Q CB -0.198 28.507 28.738 -0.054 0.000 0.967 192 Q HN 0.553 nan 8.270 nan 0.000 0.486 193 D N 1.274 121.746 120.400 0.119 0.000 2.110 193 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 193 D C 1.725 178.162 176.300 0.229 0.000 0.975 193 D CA 0.640 54.738 54.000 0.162 0.000 0.839 193 D CB -0.049 40.861 40.800 0.184 0.000 0.996 193 D HN 0.197 nan 8.370 nan 0.000 0.464 194 I N 0.273 121.019 120.570 0.292 0.000 2.315 194 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 194 I C 1.888 178.161 176.117 0.261 0.000 1.117 194 I CA 1.208 62.604 61.300 0.159 0.000 1.404 194 I CB -0.102 38.087 38.000 0.315 0.000 1.071 194 I HN 0.100 nan 8.210 nan 0.000 0.419 195 E N 0.168 120.546 120.200 0.296 0.000 2.118 195 E HA -0.298 4.051 4.350 -0.001 0.000 0.195 195 E C 1.945 178.588 176.600 0.072 0.000 0.992 195 E CA 1.252 57.736 56.400 0.141 0.000 0.804 195 E CB -0.139 29.507 29.700 -0.091 0.000 0.741 195 E HN 0.659 nan 8.360 nan 0.000 0.458 196 Q N -0.814 119.030 119.800 0.073 0.000 2.482 196 Q HA -0.104 4.235 4.340 -0.001 0.000 0.209 196 Q C 1.415 177.441 176.000 0.043 0.000 0.961 196 Q CA 0.578 56.407 55.803 0.045 0.000 0.945 196 Q CB 0.114 28.878 28.738 0.043 0.000 1.012 196 Q HN 0.333 nan 8.270 nan 0.000 0.515 197 H N -0.763 118.252 119.070 -0.093 0.000 2.334 197 H HA 0.081 4.637 4.556 -0.001 0.000 0.315 197 H C -0.266 174.883 175.328 -0.300 0.000 1.056 197 H CA 0.454 56.333 56.048 -0.282 0.000 1.418 197 H CB 0.337 29.753 29.762 -0.576 0.000 1.464 197 H HN -0.012 nan 8.280 nan 0.000 0.587 198 F N 2.799 122.797 119.950 0.080 0.000 2.541 198 F HA 0.220 4.747 4.527 -0.001 0.000 0.351 198 F C 1.082 176.963 175.800 0.135 0.000 1.209 198 F CA -0.315 57.694 58.000 0.016 0.000 1.277 198 F CB 0.273 39.257 39.000 -0.027 0.000 1.632 198 F HN 0.351 nan 8.300 nan 0.000 0.619 199 K N -0.357 120.156 120.400 0.189 0.000 2.374 199 K HA 0.218 4.537 4.320 -0.001 0.000 0.196 199 K C -0.825 175.884 176.600 0.183 0.000 1.023 199 K CA 0.038 56.447 56.287 0.203 0.000 1.103 199 K CB 0.026 32.570 32.500 0.073 0.000 0.848 199 K HN 0.477 nan 8.250 nan 0.000 0.528 200 D N -1.266 119.215 120.400 0.135 0.000 2.623 200 D HA 0.079 4.718 4.640 -0.001 0.000 0.241 200 D C 0.209 176.546 176.300 0.060 0.000 1.241 200 D CA -1.030 53.021 54.000 0.084 0.000 0.788 200 D CB 1.284 42.111 40.800 0.045 0.000 1.413 200 D HN -0.084 nan 8.370 nan 0.000 0.429 201 R N 0.114 120.639 120.500 0.042 0.000 2.103 201 R HA -0.234 4.105 4.340 -0.001 0.000 0.242 201 R C 1.550 177.816 176.300 -0.056 0.000 1.142 201 R CA 1.600 57.724 56.100 0.041 0.000 0.960 201 R CB -0.112 30.169 30.300 -0.031 0.000 0.858 201 R HN 0.613 nan 8.270 nan 0.000 0.439 202 E N 1.014 121.178 120.200 -0.061 0.000 2.007 202 E HA -0.238 4.112 4.350 -0.001 0.000 0.203 202 E C 2.008 178.596 176.600 -0.019 0.000 1.020 202 E CA 2.171 58.530 56.400 -0.069 0.000 0.845 202 E CB -0.377 29.296 29.700 -0.046 0.000 0.779 202 E HN 0.469 nan 8.360 nan 0.000 0.466 203 I N 1.235 121.814 120.570 0.015 0.000 2.194 203 I HA -0.313 3.856 4.170 -0.001 0.000 0.246 203 I C 2.791 179.028 176.117 0.200 0.000 1.093 203 I CA 0.834 62.166 61.300 0.053 0.000 1.355 203 I CB -0.362 37.628 38.000 -0.016 0.000 1.046 203 I HN 0.199 nan 8.210 nan 0.000 0.413 204 L N 0.475 121.815 121.223 0.194 0.000 1.948 204 L HA -0.295 4.045 4.340 -0.001 0.000 0.212 204 L C 2.762 179.716 176.870 0.140 0.000 1.074 204 L CA 1.772 56.674 54.840 0.103 0.000 0.753 204 L CB -0.520 41.494 42.059 -0.075 0.000 0.888 204 L HN 0.322 nan 8.230 nan 0.000 0.432 205 Q N -0.360 119.566 119.800 0.210 0.000 2.290 205 Q HA -0.273 4.066 4.340 -0.001 0.000 0.211 205 Q C 1.911 177.958 176.000 0.078 0.000 0.991 205 Q CA 2.145 58.025 55.803 0.128 0.000 0.893 205 Q CB -0.114 28.395 28.738 -0.381 0.000 0.913 205 Q HN 0.690 nan 8.270 nan 0.000 0.428 206 S N -0.840 114.910 115.700 0.083 0.000 2.522 206 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 206 S C 1.226 175.917 174.600 0.151 0.000 0.986 206 S CA 0.670 58.925 58.200 0.091 0.000 0.929 206 S CB -0.155 63.089 63.200 0.074 0.000 0.769 206 S HN 0.582 nan 8.310 nan 0.000 0.529 207 L N -0.253 121.090 121.223 0.201 0.000 4.988 207 L HA -0.207 4.132 4.340 -0.001 0.000 0.439 207 L C 0.405 177.482 176.870 0.345 0.000 1.080 207 L CA 0.673 55.658 54.840 0.241 0.000 1.018 207 L CB -2.322 39.847 42.059 0.183 0.000 1.945 207 L HN 0.476 nan 8.230 nan 0.000 0.782 208 N N 1.680 120.581 118.700 0.336 0.000 2.440 208 N HA 0.185 4.925 4.740 -0.001 0.000 0.265 208 N C 1.232 177.043 175.510 0.501 0.000 1.239 208 N CA 1.629 54.867 53.050 0.313 0.000 0.909 208 N CB 0.869 39.464 38.487 0.180 0.000 1.066 208 N HN 0.427 nan 8.380 nan 0.000 0.474 209 G N 3.681 112.720 108.800 0.398 0.000 2.176 209 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 209 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 209 G C 0.776 176.001 174.900 0.541 0.000 1.024 209 G CA 0.586 45.902 45.100 0.360 0.000 0.755 209 G HN 0.616 nan 8.290 nan 0.000 0.507 210 M N 0.056 120.000 119.600 0.574 0.000 2.388 210 M HA 0.218 4.697 4.480 -0.001 0.000 0.265 210 M C 1.821 178.334 176.300 0.355 0.000 1.088 210 M CA 1.814 57.461 55.300 0.578 0.000 1.134 210 M CB -0.160 32.658 32.600 0.364 0.000 1.384 210 M HN 0.134 nan 8.290 nan 0.000 0.447 211 D N 0.613 121.170 120.400 0.262 0.000 2.103 211 D HA -0.244 4.395 4.640 -0.001 0.000 0.190 211 D C 1.815 178.180 176.300 0.109 0.000 0.997 211 D CA 1.649 55.743 54.000 0.156 0.000 0.833 211 D CB -0.428 40.481 40.800 0.183 0.000 0.961 211 D HN 0.441 nan 8.370 nan 0.000 0.447 212 K N -0.289 120.156 120.400 0.075 0.000 2.001 212 K HA -0.223 4.096 4.320 -0.001 0.000 0.214 212 K C 2.301 178.798 176.600 -0.172 0.000 1.050 212 K CA 1.426 57.647 56.287 -0.111 0.000 0.934 212 K CB -0.354 31.971 32.500 -0.292 0.000 0.718 212 K HN 0.184 nan 8.250 nan 0.000 0.443 213 Y N 0.758 121.141 120.300 0.139 0.000 2.242 213 Y HA -0.125 4.424 4.550 -0.001 0.000 0.291 213 Y C 2.186 178.176 175.900 0.150 0.000 1.137 213 Y CA 1.134 59.345 58.100 0.186 0.000 1.181 213 Y CB -0.118 38.553 38.460 0.352 0.000 0.989 213 Y HN 0.078 nan 8.280 nan 0.000 0.527 214 I N -0.469 120.237 120.570 0.226 0.000 2.113 214 I HA -0.347 3.822 4.170 -0.001 0.000 0.238 214 I C 2.636 178.880 176.117 0.212 0.000 1.070 214 I CA 1.192 62.567 61.300 0.124 0.000 1.332 214 I CB -0.713 37.337 38.000 0.083 0.000 1.044 214 I HN 0.209 nan 8.210 nan 0.000 0.402 215 A N 0.537 123.439 122.820 0.137 0.000 1.971 215 A HA -0.339 3.980 4.320 -0.001 0.000 0.222 215 A C 2.231 179.878 177.584 0.105 0.000 1.182 215 A CA 2.467 54.571 52.037 0.111 0.000 0.649 215 A CB -0.544 18.485 19.000 0.048 0.000 0.818 215 A HN 0.299 nan 8.150 nan 0.000 0.458 216 K N -0.757 119.694 120.400 0.086 0.000 2.044 216 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 216 K C 2.033 178.708 176.600 0.126 0.000 1.049 216 K CA 1.383 57.712 56.287 0.069 0.000 0.945 216 K CB -0.967 31.548 32.500 0.025 0.000 0.724 216 K HN 0.293 nan 8.250 nan 0.000 0.440 217 G N 1.177 110.128 108.800 0.251 0.000 2.505 217 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 217 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 217 G C 1.572 176.537 174.900 0.108 0.000 1.145 217 G CA 1.362 46.694 45.100 0.385 0.000 0.761 217 G HN 0.319 nan 8.290 nan 0.000 0.571 218 I N 0.019 120.741 120.570 0.254 0.000 2.133 218 I HA -0.141 4.028 4.170 -0.001 0.000 0.238 218 I C 2.695 178.793 176.117 -0.031 0.000 1.074 218 I CA 1.455 62.811 61.300 0.093 0.000 1.342 218 I CB -0.348 37.778 38.000 0.211 0.000 1.053 218 I HN 0.255 nan 8.210 nan 0.000 0.404 219 E N 0.619 120.823 120.200 0.007 0.000 2.070 219 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 219 E C 2.058 178.618 176.600 -0.067 0.000 1.004 219 E CA 2.302 58.685 56.400 -0.030 0.000 0.805 219 E CB -0.017 29.675 29.700 -0.012 0.000 0.744 219 E HN 0.437 nan 8.360 nan 0.000 0.451 220 T N 1.038 115.546 114.554 -0.077 0.000 2.597 220 T HA -0.258 4.092 4.350 -0.001 0.000 0.267 220 T C 1.859 176.473 174.700 -0.143 0.000 1.053 220 T CA 2.085 64.127 62.100 -0.097 0.000 1.165 220 T CB -0.306 68.501 68.868 -0.101 0.000 0.863 220 T HN 0.234 nan 8.240 nan 0.000 0.427 221 K N 0.600 120.837 120.400 -0.272 0.000 2.002 221 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 221 K C 2.370 178.906 176.600 -0.106 0.000 1.048 221 K CA 1.373 57.535 56.287 -0.208 0.000 0.930 221 K CB -0.498 31.837 32.500 -0.275 0.000 0.714 221 K HN 0.206 nan 8.250 nan 0.000 0.438 222 L N 1.926 123.088 121.223 -0.102 0.000 2.123 222 L HA -0.299 4.040 4.340 -0.001 0.000 0.217 222 L C 1.394 178.190 176.870 -0.123 0.000 1.081 222 L CA 2.214 56.995 54.840 -0.097 0.000 0.772 222 L CB -0.476 41.526 42.059 -0.096 0.000 0.890 222 L HN 0.320 nan 8.230 nan 0.000 0.437 223 D N -0.556 119.782 120.400 -0.103 0.000 2.120 223 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 223 D C 2.333 178.578 176.300 -0.091 0.000 0.972 223 D CA 1.405 55.344 54.000 -0.102 0.000 0.837 223 D CB -0.098 40.662 40.800 -0.067 0.000 0.989 223 D HN 0.323 nan 8.370 nan 0.000 0.469 224 I N 1.779 122.317 120.570 -0.054 0.000 2.099 224 I HA -0.216 3.954 4.170 -0.001 0.000 0.239 224 I C 2.855 178.945 176.117 -0.045 0.000 1.066 224 I CA 0.935 62.218 61.300 -0.029 0.000 1.324 224 I CB -1.524 36.485 38.000 0.014 0.000 1.037 224 I HN -0.039 nan 8.210 nan 0.000 0.401 225 V N -0.330 119.568 119.914 -0.027 0.000 2.252 225 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 225 V C 2.505 178.562 176.094 -0.062 0.000 1.056 225 V CA 1.807 64.123 62.300 0.026 0.000 1.022 225 V CB -1.637 30.245 31.823 0.098 0.000 0.641 225 V HN 0.197 nan 8.190 nan 0.000 0.445 226 V N 0.769 120.516 119.914 -0.279 0.000 2.660 226 V HA -0.178 3.941 4.120 -0.001 0.000 0.257 226 V C 2.632 178.434 176.094 -0.488 0.000 1.088 226 V CA 2.040 63.888 62.300 -0.752 0.000 1.106 226 V CB -1.451 30.008 31.823 -0.606 0.000 0.686 226 V HN 0.778 nan 8.190 nan 0.000 0.481 227 A N 0.143 122.831 122.820 -0.220 0.000 2.353 227 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 227 A C 1.146 178.692 177.584 -0.064 0.000 1.760 227 A CA 0.663 52.623 52.037 -0.127 0.000 0.638 227 A CB -0.519 18.426 19.000 -0.091 0.000 1.280 227 A HN 0.445 nan 8.150 nan 0.000 0.511 228 D N -0.051 120.315 120.400 -0.057 0.000 2.508 228 D HA 0.184 4.823 4.640 -0.001 0.000 0.224 228 D C 0.909 177.202 176.300 -0.011 0.000 1.171 228 D CA 0.124 54.093 54.000 -0.052 0.000 1.006 228 D CB 0.221 40.963 40.800 -0.096 0.000 1.073 228 D HN 0.477 nan 8.370 nan 0.000 0.513 229 E N 2.107 122.331 120.200 0.040 0.000 2.047 229 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 229 E C 0.819 177.350 176.600 -0.116 0.000 0.987 229 E CA 0.801 57.258 56.400 0.094 0.000 0.799 229 E CB 0.284 30.117 29.700 0.221 0.000 0.752 229 E HN 0.095 nan 8.360 nan 0.000 0.449 230 K N 1.185 121.407 120.400 -0.298 0.000 2.627 230 K HA 0.037 4.356 4.320 -0.001 0.000 0.212 230 K C -0.709 175.711 176.600 -0.301 0.000 1.041 230 K CA 0.168 56.071 56.287 -0.641 0.000 1.205 230 K CB -0.071 32.096 32.500 -0.554 0.000 0.936 230 K HN 0.189 nan 8.250 nan 0.000 0.489 231 E N 0.808 120.946 120.200 -0.104 0.000 2.273 231 E HA -0.308 4.042 4.350 -0.001 0.000 0.177 231 E C -0.040 176.519 176.600 -0.069 0.000 1.511 231 E CA 0.088 56.469 56.400 -0.031 0.000 0.675 231 E CB -0.272 29.478 29.700 0.082 0.000 1.094 231 E HN 0.259 nan 8.360 nan 0.000 0.348 232 Q N -0.889 118.852 119.800 -0.098 0.000 2.378 232 Q HA 0.187 4.527 4.340 -0.001 0.000 0.229 232 Q C 1.159 177.094 176.000 -0.108 0.000 0.882 232 Q CA 1.129 56.878 55.803 -0.090 0.000 0.936 232 Q CB 1.330 30.017 28.738 -0.086 0.000 1.092 232 Q HN 0.488 nan 8.270 nan 0.000 0.535 233 G N 0.100 108.809 108.800 -0.153 0.000 2.506 233 G HA2 0.133 4.093 3.960 -0.001 0.000 0.188 233 G HA3 0.133 4.093 3.960 -0.001 0.000 0.188 233 G C 1.031 175.669 174.900 -0.437 0.000 1.780 233 G CA 0.448 45.414 45.100 -0.223 0.000 0.727 233 G HN 0.089 nan 8.290 nan 0.000 0.784 234 V N -0.267 119.366 119.914 -0.468 0.000 2.515 234 V HA 0.058 4.178 4.120 -0.001 0.000 0.250 234 V C 2.463 178.245 176.094 -0.520 0.000 1.058 234 V CA 2.223 64.053 62.300 -0.783 0.000 1.064 234 V CB -0.719 30.916 31.823 -0.314 0.000 0.675 234 V HN 0.351 nan 8.190 nan 0.000 0.461 235 R N 0.778 121.134 120.500 -0.240 0.000 2.303 235 R HA -0.097 4.243 4.340 -0.001 0.000 0.225 235 R C 2.174 178.420 176.300 -0.091 0.000 1.114 235 R CA 1.277 57.321 56.100 -0.093 0.000 1.007 235 R CB -0.368 29.922 30.300 -0.017 0.000 0.861 235 R HN 0.566 nan 8.270 nan 0.000 0.471 236 K N -0.687 119.589 120.400 -0.208 0.000 2.365 236 K HA -0.085 4.235 4.320 -0.001 0.000 0.199 236 K C 1.194 177.804 176.600 0.016 0.000 1.045 236 K CA 0.713 56.930 56.287 -0.116 0.000 0.962 236 K CB 0.035 32.444 32.500 -0.152 0.000 0.759 236 K HN 0.140 nan 8.250 nan 0.000 0.469 237 F N 1.018 120.967 119.950 -0.001 0.000 2.163 237 F HA -0.069 4.458 4.527 -0.001 0.000 0.297 237 F C 1.869 177.659 175.800 -0.017 0.000 1.094 237 F CA 0.623 58.621 58.000 -0.004 0.000 1.290 237 F CB -0.895 38.109 39.000 0.006 0.000 1.017 237 F HN -0.090 nan 8.300 nan 0.000 0.483 238 L N 0.056 121.384 121.223 0.174 0.000 2.351 238 L HA -0.234 4.105 4.340 -0.001 0.000 0.220 238 L C 1.224 178.012 176.870 -0.137 0.000 1.127 238 L CA 0.910 55.795 54.840 0.074 0.000 0.786 238 L CB -0.612 41.489 42.059 0.071 0.000 0.914 238 L HN 0.148 nan 8.230 nan 0.000 0.443 239 N N 0.681 119.297 118.700 -0.139 0.000 2.410 239 N HA 0.052 4.791 4.740 -0.001 0.000 0.231 239 N C 0.027 175.506 175.510 -0.052 0.000 1.172 239 N CA -0.060 52.796 53.050 -0.324 0.000 0.849 239 N CB 0.171 38.599 38.487 -0.099 0.000 1.116 239 N HN 0.126 nan 8.380 nan 0.000 0.485 240 L N 0.556 121.812 121.223 0.054 0.000 2.500 240 L HA 0.181 4.521 4.340 -0.001 0.000 0.272 240 L C 1.303 178.287 176.870 0.190 0.000 1.149 240 L CA 0.707 55.608 54.840 0.102 0.000 0.897 240 L CB -0.036 42.034 42.059 0.019 0.000 1.178 240 L HN 0.421 nan 8.230 nan 0.000 0.473 241 G N 3.090 111.933 108.800 0.071 0.000 2.168 241 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.263 241 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.263 241 G C 0.776 175.653 174.900 -0.039 0.000 0.977 241 G CA 0.873 45.969 45.100 -0.007 0.000 0.659 241 G HN 0.821 nan 8.290 nan 0.000 0.533 242 H N -0.102 118.876 119.070 -0.153 0.000 2.497 242 H HA 0.142 4.697 4.556 -0.001 0.000 0.282 242 H C 2.733 177.980 175.328 -0.135 0.000 1.003 242 H CA 1.617 57.462 56.048 -0.338 0.000 1.307 242 H CB -0.250 29.146 29.762 -0.610 0.000 1.437 242 H HN 0.404 nan 8.280 nan 0.000 0.544 243 T N 0.247 114.884 114.554 0.138 0.000 2.653 243 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 243 T C 1.715 176.497 174.700 0.138 0.000 1.035 243 T CA 1.717 63.911 62.100 0.157 0.000 1.154 243 T CB -0.431 68.540 68.868 0.171 0.000 0.862 243 T HN 0.322 nan 8.240 nan 0.000 0.441 244 F N 1.162 121.088 119.950 -0.040 0.000 2.582 244 F HA 0.362 4.888 4.527 -0.001 0.000 0.290 244 F C 2.232 177.932 175.800 -0.167 0.000 1.115 244 F CA 0.248 58.151 58.000 -0.162 0.000 1.445 244 F CB -0.303 38.545 39.000 -0.254 0.000 1.126 244 F HN 0.163 nan 8.300 nan 0.000 0.574 245 G N -0.381 108.396 108.800 -0.040 0.000 2.556 245 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.215 245 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.215 245 G C 1.242 176.068 174.900 -0.123 0.000 1.258 245 G CA 1.153 46.141 45.100 -0.186 0.000 0.811 245 G HN 0.488 nan 8.290 nan 0.000 0.557 246 H N 0.693 119.724 119.070 -0.065 0.000 2.414 246 H HA -0.237 4.318 4.556 -0.001 0.000 0.290 246 H C 2.816 178.131 175.328 -0.021 0.000 1.125 246 H CA 0.960 57.016 56.048 0.013 0.000 1.207 246 H CB 0.092 29.885 29.762 0.051 0.000 1.356 246 H HN 0.426 nan 8.280 nan 0.000 0.494 247 A N 0.273 123.095 122.820 0.004 0.000 1.823 247 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 247 A C 2.592 180.098 177.584 -0.130 0.000 1.225 247 A CA 1.411 53.376 52.037 -0.121 0.000 0.604 247 A CB -0.927 17.880 19.000 -0.322 0.000 0.878 247 A HN 0.193 nan 8.150 nan 0.000 0.450 248 V N 1.026 120.726 119.914 -0.357 0.000 2.511 248 V HA -0.333 3.787 4.120 -0.001 0.000 0.257 248 V C 2.460 178.493 176.094 -0.102 0.000 1.088 248 V CA 2.582 64.669 62.300 -0.355 0.000 1.098 248 V CB -1.047 30.485 31.823 -0.485 0.000 0.674 248 V HN 0.797 nan 8.190 nan 0.000 0.470 249 E N -0.135 120.068 120.200 0.005 0.000 2.004 249 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 249 E C 2.235 178.944 176.600 0.182 0.000 0.987 249 E CA 1.191 57.656 56.400 0.109 0.000 0.822 249 E CB -0.404 29.391 29.700 0.158 0.000 0.779 249 E HN 0.556 nan 8.360 nan 0.000 0.458 250 Y N -0.490 119.865 120.300 0.091 0.000 2.538 250 Y HA -0.235 4.314 4.550 -0.001 0.000 0.287 250 Y C 1.390 177.376 175.900 0.142 0.000 1.157 250 Y CA 1.535 59.688 58.100 0.089 0.000 1.338 250 Y CB -0.045 38.453 38.460 0.063 0.000 0.970 250 Y HN 0.307 nan 8.280 nan 0.000 0.564 251 Y N -1.821 118.528 120.300 0.081 0.000 2.467 251 Y HA 0.181 4.730 4.550 -0.001 0.000 0.250 251 Y C 1.244 177.285 175.900 0.235 0.000 1.155 251 Y CA 0.551 58.701 58.100 0.084 0.000 1.249 251 Y CB 0.089 38.582 38.460 0.054 0.000 1.146 251 Y HN 0.228 nan 8.280 nan 0.000 0.524 252 H N -1.665 117.371 119.070 -0.057 0.000 3.540 252 H HA 0.156 4.711 4.556 -0.001 0.000 0.259 252 H C 0.185 175.463 175.328 -0.083 0.000 1.197 252 H CA -0.185 55.804 56.048 -0.099 0.000 1.136 252 H CB 0.742 30.491 29.762 -0.021 0.000 1.605 252 H HN -0.124 nan 8.280 nan 0.000 0.657 253 K N 1.565 121.986 120.400 0.036 0.000 3.100 253 K HA -0.182 4.138 4.320 -0.001 0.000 0.261 253 K C -0.344 176.255 176.600 -0.001 0.000 0.920 253 K CA 0.379 56.659 56.287 -0.012 0.000 0.683 253 K CB -1.646 30.806 32.500 -0.080 0.000 1.349 253 K HN 0.448 nan 8.250 nan 0.000 0.473 254 I N -1.472 119.119 120.570 0.034 0.000 3.110 254 I HA 0.355 4.524 4.170 -0.001 0.000 0.314 254 I C -1.731 174.348 176.117 -0.063 0.000 1.020 254 I CA -2.874 58.410 61.300 -0.027 0.000 1.169 254 I CB 0.424 38.450 38.000 0.044 0.000 1.437 254 I HN -0.182 nan 8.210 nan 0.000 0.595 255 P HA 0.051 nan 4.420 nan 0.000 0.271 255 P C 0.154 177.506 177.300 0.087 0.000 1.216 255 P CA 0.115 63.142 63.100 -0.121 0.000 0.776 255 P CB 0.433 31.933 31.700 -0.333 0.000 0.881 256 H N 2.974 122.068 119.070 0.041 0.000 2.260 256 H HA -0.247 4.309 4.556 -0.001 0.000 0.288 256 H C 2.138 177.506 175.328 0.066 0.000 1.094 256 H CA 2.921 59.005 56.048 0.060 0.000 1.197 256 H CB -0.898 28.905 29.762 0.068 0.000 1.346 256 H HN 0.586 nan 8.280 nan 0.000 0.486 257 G N -1.262 107.640 108.800 0.170 0.000 2.469 257 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.219 257 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.219 257 G C 1.355 176.323 174.900 0.113 0.000 1.150 257 G CA 1.431 46.596 45.100 0.107 0.000 0.763 257 G HN 0.518 nan 8.290 nan 0.000 0.561 258 H N 0.874 119.975 119.070 0.052 0.000 2.319 258 H HA 0.050 4.605 4.556 -0.001 0.000 0.299 258 H C 2.858 178.153 175.328 -0.056 0.000 1.092 258 H CA 1.495 57.581 56.048 0.063 0.000 1.302 258 H CB -0.574 29.248 29.762 0.101 0.000 1.373 258 H HN 0.402 nan 8.280 nan 0.000 0.497 259 A N 0.344 123.195 122.820 0.053 0.000 1.930 259 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 259 A C 2.662 180.146 177.584 -0.166 0.000 1.175 259 A CA 1.521 53.522 52.037 -0.060 0.000 0.627 259 A CB -0.815 18.134 19.000 -0.083 0.000 0.815 259 A HN 0.224 nan 8.150 nan 0.000 0.443 260 V N 0.200 119.932 119.914 -0.303 0.000 2.219 260 V HA -0.365 3.754 4.120 -0.001 0.000 0.248 260 V C 2.670 178.599 176.094 -0.275 0.000 1.053 260 V CA 2.206 64.251 62.300 -0.426 0.000 1.009 260 V CB -0.822 30.699 31.823 -0.504 0.000 0.636 260 V HN 0.511 nan 8.190 nan 0.000 0.445 261 M N -0.293 119.146 119.600 -0.268 0.000 2.226 261 M HA -0.231 4.248 4.480 -0.001 0.000 0.257 261 M C 2.236 178.403 176.300 -0.221 0.000 1.070 261 M CA 2.031 57.143 55.300 -0.313 0.000 1.087 261 M CB -1.532 30.716 32.600 -0.586 0.000 1.278 261 M HN 0.301 nan 8.290 nan 0.000 0.426 262 V N 0.283 120.103 119.914 -0.157 0.000 2.231 262 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 262 V C 2.618 178.707 176.094 -0.008 0.000 1.058 262 V CA 2.435 64.707 62.300 -0.047 0.000 1.022 262 V CB -1.957 29.895 31.823 0.049 0.000 0.640 262 V HN 0.675 nan 8.190 nan 0.000 0.445 263 G N -0.578 108.262 108.800 0.066 0.000 2.469 263 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 263 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 263 G C 1.544 176.409 174.900 -0.059 0.000 1.136 263 G CA 1.089 46.261 45.100 0.120 0.000 0.759 263 G HN 0.506 nan 8.290 nan 0.000 0.562 264 I N 0.314 120.783 120.570 -0.168 0.000 2.335 264 I HA -0.143 4.027 4.170 -0.001 0.000 0.251 264 I C 2.580 178.442 176.117 -0.425 0.000 1.129 264 I CA 0.875 61.986 61.300 -0.316 0.000 1.402 264 I CB -0.155 37.670 38.000 -0.293 0.000 1.069 264 I HN 0.218 nan 8.210 nan 0.000 0.424 265 I N -0.679 119.766 120.570 -0.208 0.000 2.277 265 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 265 I C 2.589 178.671 176.117 -0.059 0.000 1.094 265 I CA 0.978 62.242 61.300 -0.061 0.000 1.393 265 I CB -0.440 37.558 38.000 -0.004 0.000 1.078 265 I HN 0.138 nan 8.210 nan 0.000 0.417 266 Y N 2.150 122.274 120.300 -0.294 0.000 2.069 266 Y HA -0.412 4.138 4.550 -0.001 0.000 0.278 266 Y C 2.818 178.545 175.900 -0.288 0.000 1.175 266 Y CA 2.322 60.166 58.100 -0.427 0.000 1.134 266 Y CB -0.699 37.210 38.460 -0.919 0.000 0.965 266 Y HN 0.206 nan 8.280 nan 0.000 0.498 267 Q N 0.108 119.750 119.800 -0.263 0.000 2.047 267 Q HA -0.294 4.045 4.340 -0.001 0.000 0.211 267 Q C 2.347 178.194 176.000 -0.255 0.000 1.005 267 Q CA 2.656 58.281 55.803 -0.297 0.000 0.866 267 Q CB -1.128 27.422 28.738 -0.312 0.000 0.938 267 Q HN 0.661 nan 8.270 nan 0.000 0.414 268 F N 0.683 120.511 119.950 -0.202 0.000 2.043 268 F HA -0.276 4.250 4.527 -0.001 0.000 0.297 268 F C 2.639 178.257 175.800 -0.303 0.000 1.121 268 F CA 1.026 58.897 58.000 -0.215 0.000 1.199 268 F CB -0.326 38.705 39.000 0.052 0.000 0.968 268 F HN 0.084 nan 8.300 nan 0.000 0.478 269 I N -0.201 120.354 120.570 -0.025 0.000 2.181 269 I HA -0.338 3.831 4.170 -0.001 0.000 0.247 269 I C 2.108 178.068 176.117 -0.263 0.000 1.081 269 I CA 1.227 62.453 61.300 -0.123 0.000 1.340 269 I CB -0.731 37.177 38.000 -0.154 0.000 1.036 269 I HN 0.013 nan 8.210 nan 0.000 0.417 270 V N 0.713 120.381 119.914 -0.411 0.000 2.719 270 V HA -0.148 3.971 4.120 -0.001 0.000 0.252 270 V C 2.653 178.482 176.094 -0.443 0.000 1.065 270 V CA 1.518 63.554 62.300 -0.439 0.000 1.086 270 V CB -0.684 30.821 31.823 -0.531 0.000 0.700 270 V HN 0.475 nan 8.190 nan 0.000 0.467 271 A N 0.936 123.525 122.820 -0.384 0.000 1.902 271 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 271 A C 2.074 179.374 177.584 -0.472 0.000 1.181 271 A CA 2.097 53.882 52.037 -0.420 0.000 0.623 271 A CB -0.609 18.229 19.000 -0.270 0.000 0.818 271 A HN 0.590 nan 8.150 nan 0.000 0.443 272 N N 0.727 119.226 118.700 -0.335 0.000 2.084 272 N HA -0.093 4.646 4.740 -0.001 0.000 0.190 272 N C 1.766 177.143 175.510 -0.222 0.000 1.030 272 N CA 1.687 54.615 53.050 -0.204 0.000 0.849 272 N CB -0.752 37.664 38.487 -0.118 0.000 1.012 272 N HN 0.452 nan 8.380 nan 0.000 0.423 273 A N 0.511 123.178 122.820 -0.255 0.000 2.125 273 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 273 A C 2.078 179.494 177.584 -0.280 0.000 1.156 273 A CA 0.824 52.724 52.037 -0.228 0.000 0.671 273 A CB -0.310 18.573 19.000 -0.194 0.000 0.794 273 A HN 0.180 nan 8.150 nan 0.000 0.459 274 L N -2.744 118.196 121.223 -0.471 0.000 2.471 274 L HA 0.165 4.505 4.340 -0.001 0.000 0.186 274 L C 1.470 178.094 176.870 -0.409 0.000 1.191 274 L CA 0.492 54.985 54.840 -0.577 0.000 0.835 274 L CB -0.537 40.869 42.059 -1.088 0.000 1.092 274 L HN 0.396 nan 8.230 nan 0.000 0.495 275 F N -0.006 119.914 119.950 -0.050 0.000 2.692 275 F HA 0.174 4.700 4.527 -0.001 0.000 0.303 275 F C 0.343 176.127 175.800 -0.027 0.000 1.114 275 F CA -0.638 57.344 58.000 -0.031 0.000 1.361 275 F CB -1.287 37.698 39.000 -0.024 0.000 1.063 275 F HN 0.170 nan 8.300 nan 0.000 0.550 276 D N 1.081 121.486 120.400 0.008 0.000 2.735 276 D HA -0.209 4.431 4.640 -0.001 0.000 0.235 276 D C -0.183 176.163 176.300 0.078 0.000 1.175 276 D CA 0.428 54.437 54.000 0.014 0.000 0.683 276 D CB -0.726 40.086 40.800 0.020 0.000 1.008 276 D HN 0.236 nan 8.370 nan 0.000 0.416 277 S N 1.086 116.845 115.700 0.099 0.000 2.600 277 S HA 0.232 4.702 4.470 -0.001 0.000 0.265 277 S C 0.704 175.422 174.600 0.196 0.000 1.325 277 S CA -0.662 57.656 58.200 0.196 0.000 1.002 277 S CB 1.096 64.437 63.200 0.235 0.000 0.921 277 S HN 0.181 nan 8.310 nan 0.000 0.554 278 K N 2.442 122.973 120.400 0.218 0.000 2.997 278 K HA 0.169 4.489 4.320 -0.001 0.000 0.249 278 K C -0.409 176.261 176.600 0.117 0.000 1.284 278 K CA -0.005 56.358 56.287 0.127 0.000 1.245 278 K CB -0.529 32.007 32.500 0.060 0.000 1.670 278 K HN 0.595 nan 8.250 nan 0.000 0.385 279 H N 1.069 120.115 119.070 -0.040 0.000 2.668 279 H HA 0.051 4.607 4.556 -0.001 0.000 0.303 279 H C -0.289 175.024 175.328 -0.025 0.000 1.074 279 H CA -0.360 55.628 56.048 -0.099 0.000 1.406 279 H CB 1.222 30.868 29.762 -0.193 0.000 1.442 279 H HN 0.178 nan 8.280 nan 0.000 0.482 280 D N 5.550 125.969 120.400 0.033 0.000 2.508 280 D HA -0.029 4.611 4.640 -0.001 0.000 0.224 280 D C 1.374 177.759 176.300 0.142 0.000 1.171 280 D CA -0.281 53.748 54.000 0.049 0.000 1.006 280 D CB -0.026 40.746 40.800 -0.047 0.000 1.073 280 D HN 0.444 nan 8.370 nan 0.000 0.513 281 I N 1.332 122.030 120.570 0.214 0.000 2.087 281 I HA -0.326 3.843 4.170 -0.001 0.000 0.240 281 I C 2.260 178.494 176.117 0.195 0.000 1.054 281 I CA 0.974 62.439 61.300 0.276 0.000 1.311 281 I CB -1.487 36.684 38.000 0.285 0.000 1.024 281 I HN 0.245 nan 8.210 nan 0.000 0.402 282 S N -0.278 115.533 115.700 0.186 0.000 2.423 282 S HA -0.290 4.180 4.470 -0.001 0.000 0.238 282 S C 1.943 176.591 174.600 0.080 0.000 1.028 282 S CA 1.891 60.178 58.200 0.145 0.000 1.000 282 S CB -0.746 62.551 63.200 0.162 0.000 0.797 282 S HN 0.651 nan 8.310 nan 0.000 0.487 283 H N -0.007 119.037 119.070 -0.043 0.000 2.363 283 H HA -0.016 4.539 4.556 -0.001 0.000 0.301 283 H C 1.669 176.925 175.328 -0.119 0.000 1.074 283 H CA 1.467 57.424 56.048 -0.152 0.000 1.354 283 H CB -0.388 29.169 29.762 -0.341 0.000 1.397 283 H HN 0.401 nan 8.280 nan 0.000 0.516 284 Y N -0.090 120.148 120.300 -0.103 0.000 2.373 284 Y HA -0.075 4.475 4.550 -0.001 0.000 0.293 284 Y C 2.344 178.201 175.900 -0.072 0.000 1.129 284 Y CA 0.550 58.611 58.100 -0.064 0.000 1.226 284 Y CB -0.071 38.497 38.460 0.180 0.000 1.000 284 Y HN 0.285 nan 8.280 nan 0.000 0.549 285 I N -0.097 120.482 120.570 0.014 0.000 2.163 285 I HA -0.315 3.855 4.170 -0.001 0.000 0.240 285 I C 2.385 178.478 176.117 -0.040 0.000 1.081 285 I CA 1.523 62.761 61.300 -0.103 0.000 1.353 285 I CB -1.299 36.534 38.000 -0.279 0.000 1.054 285 I HN 0.271 nan 8.210 nan 0.000 0.407 286 Q N 0.028 119.819 119.800 -0.014 0.000 2.226 286 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 286 Q C 2.367 178.414 176.000 0.078 0.000 0.975 286 Q CA 1.500 57.319 55.803 0.026 0.000 0.866 286 Q CB -0.288 28.469 28.738 0.032 0.000 0.915 286 Q HN 0.592 nan 8.270 nan 0.000 0.440 287 Y N 0.071 120.285 120.300 -0.144 0.000 2.200 287 Y HA -0.200 4.350 4.550 -0.001 0.000 0.290 287 Y C 1.652 177.526 175.900 -0.042 0.000 1.137 287 Y CA 0.850 58.878 58.100 -0.119 0.000 1.163 287 Y CB 0.200 38.545 38.460 -0.192 0.000 0.988 287 Y HN 0.138 nan 8.280 nan 0.000 0.518 288 L N -0.186 120.998 121.223 -0.065 0.000 2.217 288 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 288 L C 2.065 178.968 176.870 0.056 0.000 1.107 288 L CA 0.706 55.492 54.840 -0.090 0.000 0.783 288 L CB -0.291 41.652 42.059 -0.193 0.000 0.919 288 L HN 0.337 nan 8.230 nan 0.000 0.442 289 I N -0.656 119.939 120.570 0.040 0.000 2.277 289 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 289 I C 2.463 178.617 176.117 0.062 0.000 1.094 289 I CA 1.061 62.394 61.300 0.055 0.000 1.393 289 I CB -0.293 37.735 38.000 0.047 0.000 1.078 289 I HN 0.272 nan 8.210 nan 0.000 0.417 290 Q N 0.675 120.522 119.800 0.078 0.000 2.181 290 Q HA -0.159 4.180 4.340 -0.001 0.000 0.205 290 Q C 2.270 178.314 176.000 0.074 0.000 0.980 290 Q CA 1.288 57.145 55.803 0.091 0.000 0.862 290 Q CB -0.062 28.764 28.738 0.148 0.000 0.905 290 Q HN 0.549 nan 8.270 nan 0.000 0.429 291 L N -1.403 119.843 121.223 0.038 0.000 2.341 291 L HA 0.046 4.386 4.340 -0.001 0.000 0.214 291 L C 1.261 178.128 176.870 -0.005 0.000 1.115 291 L CA 0.714 55.536 54.840 -0.030 0.000 0.820 291 L CB 0.035 42.002 42.059 -0.155 0.000 0.944 291 L HN 0.486 nan 8.230 nan 0.000 0.452 292 G N -1.694 107.122 108.800 0.026 0.000 2.148 292 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.203 292 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.203 292 G C -0.074 174.789 174.900 -0.063 0.000 0.993 292 G CA -0.649 44.484 45.100 0.056 0.000 0.661 292 G HN 0.145 nan 8.290 nan 0.000 0.518 293 Y N 0.637 120.869 120.300 -0.113 0.000 2.497 293 Y HA 0.303 4.853 4.550 -0.001 0.000 0.334 293 Y C -0.026 175.829 175.900 -0.075 0.000 1.199 293 Y CA -0.634 57.352 58.100 -0.191 0.000 1.425 293 Y CB 0.366 38.668 38.460 -0.264 0.000 1.291 293 Y HN 0.045 nan 8.280 nan 0.000 0.562 294 P HA -0.270 nan 4.420 nan 0.000 0.208 294 P C -0.303 177.064 177.300 0.112 0.000 0.999 294 P CA 2.209 65.387 63.100 0.130 0.000 0.988 294 P CB 0.032 31.854 31.700 0.204 0.000 0.745 295 L N -2.288 119.005 121.223 0.116 0.000 3.371 295 L HA -0.166 4.173 4.340 -0.001 0.000 0.501 295 L C -0.115 176.815 176.870 0.099 0.000 1.313 295 L CA 0.421 55.316 54.840 0.093 0.000 0.898 295 L CB -2.113 39.989 42.059 0.073 0.000 1.769 295 L HN 0.281 nan 8.230 nan 0.000 0.816 296 D N -2.202 118.265 120.400 0.112 0.000 2.399 296 D HA 0.097 4.737 4.640 -0.001 0.000 0.269 296 D C 0.969 177.342 176.300 0.121 0.000 1.105 296 D CA 0.165 54.227 54.000 0.104 0.000 0.844 296 D CB -0.016 40.835 40.800 0.085 0.000 1.372 296 D HN 0.323 nan 8.370 nan 0.000 0.517 311 L N 1.269 122.472 121.223 -0.033 0.000 2.422 311 L HA 0.435 4.775 4.340 -0.001 0.000 0.256 311 L C 0.589 177.448 176.870 -0.018 0.000 1.202 311 L CA 0.800 55.632 54.840 -0.013 0.000 1.119 311 L CB 0.396 42.449 42.059 -0.011 0.000 1.383 311 L HN 0.265 nan 8.230 nan 0.000 0.411 312 S N 0.029 115.719 115.700 -0.017 0.000 3.446 312 S HA -0.031 4.438 4.470 -0.001 0.000 0.129 312 S C 0.309 174.889 174.600 -0.033 0.000 0.819 312 S CA -0.220 57.963 58.200 -0.029 0.000 1.474 312 S CB -0.566 62.604 63.200 -0.051 0.000 1.037 312 S HN 0.691 nan 8.310 nan 0.000 0.680 313 D N 1.738 122.132 120.400 -0.011 0.000 2.208 313 D HA 0.078 4.718 4.640 -0.001 0.000 0.234 313 D C 1.080 177.380 176.300 0.000 0.000 1.377 313 D CA 0.818 54.821 54.000 0.006 0.000 0.913 313 D CB 0.431 41.262 40.800 0.052 0.000 1.260 313 D HN 0.223 nan 8.370 nan 0.000 0.517 314 K N -0.936 119.474 120.400 0.017 0.000 2.348 314 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 314 K C 1.383 178.002 176.600 0.031 0.000 1.052 314 K CA 0.122 56.416 56.287 0.012 0.000 1.004 314 K CB 0.284 32.787 32.500 0.005 0.000 0.873 314 K HN 0.201 nan 8.250 nan 0.000 0.523 315 K N 0.237 120.663 120.400 0.045 0.000 2.361 315 K HA 0.055 4.375 4.320 -0.001 0.000 0.196 315 K C 0.107 176.735 176.600 0.046 0.000 1.039 315 K CA -0.028 56.286 56.287 0.045 0.000 1.001 315 K CB 0.069 32.603 32.500 0.057 0.000 0.795 315 K HN 0.004 nan 8.250 nan 0.000 0.495 316 N N 2.861 121.590 118.700 0.048 0.000 2.353 316 N HA -0.067 4.672 4.740 -0.001 0.000 0.248 316 N C -0.814 174.721 175.510 0.043 0.000 1.240 316 N CA 0.659 53.740 53.050 0.052 0.000 0.862 316 N CB 0.330 38.844 38.487 0.044 0.000 1.086 316 N HN 0.204 nan 8.380 nan 0.000 0.453 317 D N 0.316 120.747 120.400 0.052 0.000 2.787 317 D HA 0.108 4.747 4.640 -0.001 0.000 0.246 317 D C -0.787 175.534 176.300 0.034 0.000 1.150 317 D CA -0.728 53.293 54.000 0.035 0.000 0.864 317 D CB 0.991 41.810 40.800 0.032 0.000 1.481 317 D HN -0.005 nan 8.370 nan 0.000 0.509 318 K N 1.814 122.225 120.400 0.018 0.000 2.258 318 K HA -0.129 4.190 4.320 -0.001 0.000 0.266 318 K C 0.448 177.047 176.600 -0.002 0.000 1.204 318 K CA 0.826 57.120 56.287 0.012 0.000 1.206 318 K CB 0.041 32.543 32.500 0.004 0.000 0.854 318 K HN 0.764 nan 8.250 nan 0.000 0.453 319 Q N 0.111 119.916 119.800 0.008 0.000 1.395 319 Q HA -0.010 4.329 4.340 -0.001 0.000 0.133 319 Q C 0.052 176.070 176.000 0.030 0.000 0.625 319 Q CA 0.614 56.385 55.803 -0.055 0.000 0.614 319 Q CB 0.182 28.834 28.738 -0.143 0.000 1.051 319 Q HN 0.701 nan 8.270 nan 0.000 0.328 320 G N 0.562 109.473 108.800 0.185 0.000 2.361 320 G HA2 0.240 4.200 3.960 -0.001 0.000 0.305 320 G HA3 0.240 4.200 3.960 -0.001 0.000 0.305 320 G C -0.777 174.283 174.900 0.267 0.000 1.367 320 G CA -0.411 44.898 45.100 0.348 0.000 0.951 320 G HN 0.671 nan 8.290 nan 0.000 0.615 321 V N -1.365 118.609 119.914 0.099 0.000 2.843 321 V HA 0.385 4.504 4.120 -0.001 0.000 0.305 321 V C -0.145 175.987 176.094 0.064 0.000 1.120 321 V CA -0.004 62.324 62.300 0.047 0.000 1.254 321 V CB 0.861 32.682 31.823 -0.003 0.000 0.901 321 V HN 0.743 nan 8.190 nan 0.000 0.503 322 Q N 4.544 124.392 119.800 0.080 0.000 2.309 322 Q HA 0.617 4.957 4.340 -0.001 0.000 0.270 322 Q C -0.752 175.299 176.000 0.086 0.000 1.023 322 Q CA -0.195 55.662 55.803 0.090 0.000 0.758 322 Q CB 2.085 30.878 28.738 0.092 0.000 1.247 322 Q HN 0.882 nan 8.270 nan 0.000 0.455 323 M N 1.113 120.763 119.600 0.085 0.000 2.644 323 M HA 0.486 4.966 4.480 -0.001 0.000 0.316 323 M C -0.147 176.215 176.300 0.103 0.000 1.200 323 M CA -1.096 54.258 55.300 0.090 0.000 0.944 323 M CB 2.116 34.759 32.600 0.071 0.000 1.691 323 M HN 0.127 nan 8.290 nan 0.000 0.471 324 V N 4.249 124.223 119.914 0.100 0.000 2.304 324 V HA 0.327 4.446 4.120 -0.001 0.000 0.262 324 V C -0.230 175.900 176.094 0.059 0.000 1.061 324 V CA -0.304 62.068 62.300 0.119 0.000 0.872 324 V CB -0.245 31.659 31.823 0.136 0.000 1.077 324 V HN 0.606 nan 8.190 nan 0.000 0.480 325 L N 4.971 126.243 121.223 0.082 0.000 2.322 325 L HA 0.618 4.957 4.340 -0.001 0.000 0.279 325 L C -0.052 176.855 176.870 0.062 0.000 1.036 325 L CA -0.400 54.494 54.840 0.091 0.000 0.807 325 L CB 1.828 44.025 42.059 0.230 0.000 1.226 325 L HN 0.558 nan 8.230 nan 0.000 0.433 326 M N 3.293 122.940 119.600 0.077 0.000 2.129 326 M HA 0.281 4.760 4.480 -0.001 0.000 0.348 326 M C 0.589 177.008 176.300 0.197 0.000 1.116 326 M CA -0.190 55.152 55.300 0.069 0.000 1.022 326 M CB 1.157 33.813 32.600 0.095 0.000 1.599 326 M HN 0.609 nan 8.290 nan 0.000 0.449 327 R N 2.533 123.045 120.500 0.021 0.000 2.223 327 R HA 0.191 4.531 4.340 -0.001 0.000 0.198 327 R C -0.276 176.103 176.300 0.132 0.000 0.984 327 R CA 0.650 56.765 56.100 0.026 0.000 1.018 327 R CB 0.680 30.735 30.300 -0.409 0.000 0.945 327 R HN 0.839 nan 8.270 nan 0.000 0.479 328 Q N -1.190 118.626 119.800 0.026 0.000 2.805 328 Q HA 0.067 4.406 4.340 -0.001 0.000 0.257 328 Q C -1.554 174.414 176.000 -0.052 0.000 0.977 328 Q CA -0.649 55.146 55.803 -0.014 0.000 0.901 328 Q CB 0.480 29.248 28.738 0.051 0.000 1.778 328 Q HN -0.003 nan 8.270 nan 0.000 0.441 329 F N 1.949 121.899 119.950 -0.001 0.000 2.604 329 F HA 0.211 4.738 4.527 -0.001 0.000 0.390 329 F C 1.734 177.513 175.800 -0.034 0.000 1.053 329 F CA 2.232 60.225 58.000 -0.012 0.000 1.256 329 F CB 0.391 39.386 39.000 -0.009 0.000 0.996 329 F HN 0.795 nan 8.300 nan 0.000 0.564 330 G N 2.111 110.967 108.800 0.094 0.000 2.198 330 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 330 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 330 G C -0.389 174.491 174.900 -0.034 0.000 1.042 330 G CA 0.216 45.331 45.100 0.025 0.000 0.791 330 G HN 0.905 nan 8.290 nan 0.000 0.502 331 D N -0.718 119.624 120.400 -0.096 0.000 3.250 331 D HA 0.298 4.937 4.640 -0.001 0.000 0.252 331 D C -0.061 176.117 176.300 -0.204 0.000 1.342 331 D CA -0.512 53.412 54.000 -0.127 0.000 0.807 331 D CB -0.338 40.409 40.800 -0.089 0.000 1.449 331 D HN 0.132 nan 8.370 nan 0.000 0.610 332 I N 1.002 121.366 120.570 -0.343 0.000 2.488 332 I HA 0.576 4.746 4.170 -0.001 0.000 0.299 332 I C 0.650 176.602 176.117 -0.275 0.000 0.984 332 I CA -0.782 60.251 61.300 -0.445 0.000 1.250 332 I CB 1.662 39.095 38.000 -0.946 0.000 1.389 332 I HN 0.156 nan 8.210 nan 0.000 0.488 333 V N 3.050 122.917 119.914 -0.079 0.000 3.165 333 V HA 0.860 4.980 4.120 -0.001 0.000 0.309 333 V C -1.167 175.036 176.094 0.182 0.000 1.267 333 V CA -0.771 61.588 62.300 0.098 0.000 1.067 333 V CB 2.199 34.020 31.823 -0.002 0.000 1.082 333 V HN 0.377 nan 8.190 nan 0.000 0.451 334 V N 2.014 122.036 119.914 0.180 0.000 2.841 334 V HA 0.898 5.017 4.120 -0.001 0.000 0.310 334 V C -0.612 175.562 176.094 0.133 0.000 1.090 334 V CA 0.153 62.548 62.300 0.158 0.000 0.930 334 V CB 1.413 33.322 31.823 0.143 0.000 1.014 334 V HN 1.442 nan 8.190 nan 0.000 0.425 335 Q N 1.333 121.212 119.800 0.131 0.000 2.900 335 Q HA 0.415 4.754 4.340 -0.001 0.000 0.297 335 Q C -1.180 174.906 176.000 0.143 0.000 0.889 335 Q CA -0.980 54.907 55.803 0.139 0.000 0.777 335 Q CB 1.065 29.896 28.738 0.155 0.000 1.518 335 Q HN 0.800 nan 8.270 nan 0.000 0.430 336 H N -0.250 118.857 119.070 0.061 0.000 2.801 336 H HA 0.569 5.124 4.556 -0.001 0.000 0.377 336 H C -1.075 174.279 175.328 0.044 0.000 1.304 336 H CA 0.964 57.041 56.048 0.049 0.000 1.451 336 H CB 0.992 30.778 29.762 0.040 0.000 1.474 336 H HN 0.446 nan 8.280 nan 0.000 0.620 337 V N 4.118 123.637 119.914 -0.659 0.000 2.697 337 V HA 0.101 4.220 4.120 -0.001 0.000 0.296 337 V C -1.161 174.634 176.094 -0.498 0.000 1.140 337 V CA -0.894 61.174 62.300 -0.387 0.000 0.921 337 V CB 1.554 33.268 31.823 -0.182 0.000 1.036 337 V HN 1.035 nan 8.190 nan 0.000 0.438 338 D N 3.520 123.774 120.400 -0.243 0.000 2.443 338 D HA -0.003 4.637 4.640 -0.001 0.000 0.239 338 D C 1.263 177.525 176.300 -0.064 0.000 1.136 338 D CA -0.115 53.836 54.000 -0.083 0.000 0.879 338 D CB 0.974 41.790 40.800 0.027 0.000 1.195 338 D HN 0.763 nan 8.370 nan 0.000 0.443 339 Q N 1.638 121.421 119.800 -0.028 0.000 2.308 339 Q HA -0.207 4.132 4.340 -0.001 0.000 0.209 339 Q C 1.812 177.799 176.000 -0.022 0.000 0.985 339 Q CA 0.766 56.561 55.803 -0.014 0.000 0.881 339 Q CB -0.162 28.574 28.738 -0.004 0.000 0.917 339 Q HN 0.568 nan 8.270 nan 0.000 0.443 340 L N 1.101 122.315 121.223 -0.015 0.000 1.956 340 L HA -0.190 4.149 4.340 -0.001 0.000 0.216 340 L C 1.797 178.663 176.870 -0.007 0.000 1.073 340 L CA 2.757 57.586 54.840 -0.018 0.000 0.762 340 L CB -1.426 40.662 42.059 0.048 0.000 0.889 340 L HN 0.370 nan 8.230 nan 0.000 0.433 341 T N 1.292 115.872 114.554 0.043 0.000 2.684 341 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 341 T C 2.072 176.779 174.700 0.012 0.000 1.036 341 T CA 1.617 63.753 62.100 0.060 0.000 1.148 341 T CB -0.390 68.448 68.868 -0.050 0.000 0.863 341 T HN 0.369 nan 8.240 nan 0.000 0.436 342 L N 0.762 121.994 121.223 0.014 0.000 2.450 342 L HA -0.182 4.157 4.340 -0.001 0.000 0.225 342 L C 2.569 179.533 176.870 0.155 0.000 1.145 342 L CA 1.095 56.020 54.840 0.142 0.000 0.801 342 L CB -0.475 41.680 42.059 0.160 0.000 0.924 342 L HN 0.371 nan 8.230 nan 0.000 0.447 343 Q N -0.628 119.168 119.800 -0.008 0.000 2.019 343 Q HA -0.118 4.221 4.340 -0.001 0.000 0.195 343 Q C 2.082 178.040 176.000 -0.069 0.000 0.981 343 Q CA 0.891 56.642 55.803 -0.086 0.000 0.832 343 Q CB 0.015 28.591 28.738 -0.270 0.000 0.902 343 Q HN 0.440 nan 8.270 nan 0.000 0.461 344 H N 0.006 119.088 119.070 0.020 0.000 2.407 344 H HA -0.250 4.305 4.556 -0.001 0.000 0.293 344 H C 1.780 177.109 175.328 0.001 0.000 1.122 344 H CA 1.553 57.600 56.048 -0.001 0.000 1.232 344 H CB -0.206 29.537 29.762 -0.032 0.000 1.361 344 H HN 0.416 nan 8.280 nan 0.000 0.498 345 A N 0.033 122.904 122.820 0.086 0.000 1.841 345 A HA -0.169 4.150 4.320 -0.001 0.000 0.214 345 A C 2.226 179.915 177.584 0.176 0.000 1.195 345 A CA 1.277 53.311 52.037 -0.004 0.000 0.611 345 A CB -1.079 17.692 19.000 -0.381 0.000 0.835 345 A HN 0.635 nan 8.150 nan 0.000 0.443 346 C N -0.291 119.224 119.300 0.358 0.000 2.511 346 C HA 0.215 4.674 4.460 -0.001 0.000 0.300 346 C C 1.693 176.780 174.990 0.161 0.000 1.393 346 C CA 1.072 60.258 59.018 0.279 0.000 1.637 346 C CB -1.871 26.026 27.740 0.262 0.000 1.637 346 C HN 0.601 nan 8.230 nan 0.000 0.595 347 E N -1.315 118.961 120.200 0.126 0.000 2.502 347 E HA 0.020 4.369 4.350 -0.001 0.000 0.206 347 E C 2.035 178.678 176.600 0.071 0.000 0.821 347 E CA 0.039 56.489 56.400 0.084 0.000 1.354 347 E CB -0.380 29.354 29.700 0.056 0.000 1.336 347 E HN 0.531 nan 8.360 nan 0.000 0.675 348 Q N 0.319 120.167 119.800 0.079 0.000 2.167 348 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 348 Q C 1.618 177.656 176.000 0.062 0.000 0.970 348 Q CA 0.864 56.692 55.803 0.041 0.000 0.855 348 Q CB 0.127 28.898 28.738 0.055 0.000 0.911 348 Q HN 0.201 nan 8.270 nan 0.000 0.438 349 L N 1.028 122.354 121.223 0.172 0.000 2.291 349 L HA -0.071 4.269 4.340 -0.001 0.000 0.214 349 L C 1.799 178.842 176.870 0.288 0.000 1.120 349 L CA 1.482 56.518 54.840 0.327 0.000 0.799 349 L CB -0.232 41.967 42.059 0.233 0.000 0.925 349 L HN -0.044 nan 8.230 nan 0.000 0.446 350 K N -0.520 119.967 120.400 0.144 0.000 2.365 350 K HA 0.033 4.352 4.320 -0.001 0.000 0.199 350 K C 1.405 178.028 176.600 0.038 0.000 1.045 350 K CA 1.082 57.434 56.287 0.107 0.000 0.962 350 K CB -0.622 31.925 32.500 0.079 0.000 0.759 350 K HN 0.545 nan 8.250 nan 0.000 0.469 351 T N -1.349 113.150 114.554 -0.092 0.000 3.473 351 T HA 0.118 4.467 4.350 -0.001 0.000 0.247 351 T C 0.074 174.536 174.700 -0.397 0.000 1.010 351 T CA -0.193 61.760 62.100 -0.245 0.000 0.940 351 T CB -0.443 68.216 68.868 -0.348 0.000 1.068 351 T HN -0.133 nan 8.240 nan 0.000 0.604 352 Y N 0.000 120.334 120.300 0.057 0.000 2.660 352 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 352 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 352 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 352 Y HN 0.000 nan 8.280 nan 0.000 0.758