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 1kyo_1_G DATA FIRST_RESID 3 DATA SEQUENCE QSFTSIARIG DYILKSPVLS KLCVPVANQF INLAGYKKLG LKFDDLIAEE DATA SEQUENCE NPIMQTALRR LPEDESYARA YRIIRAHQTE LTHHLLPRNE WIKAQEDVPY DATA SEQUENCE LLPYILEAEA AAKEKDELDN IEVSK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.911 176.000 -0.149 0.000 1.003 3 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 3 Q CB 0.000 28.660 28.738 -0.130 0.000 1.108 4 S N 1.812 117.454 115.700 -0.097 0.000 2.601 4 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 4 S C 0.370 174.913 174.600 -0.095 0.000 1.305 4 S CA -0.510 57.665 58.200 -0.041 0.000 1.022 4 S CB 0.391 63.607 63.200 0.026 0.000 0.940 4 S HN 0.551 nan 8.310 nan 0.000 0.525 5 F N 0.656 120.616 119.950 0.016 0.000 2.367 5 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 5 F C 2.764 178.570 175.800 0.011 0.000 1.094 5 F CA 0.788 58.800 58.000 0.019 0.000 1.409 5 F CB -0.765 38.249 39.000 0.024 0.000 1.064 5 F HN 0.587 nan 8.300 nan 0.000 0.528 6 T N -1.254 113.406 114.554 0.176 0.000 2.788 6 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 6 T C 2.328 177.061 174.700 0.055 0.000 1.044 6 T CA 1.706 63.865 62.100 0.098 0.000 1.139 6 T CB -0.364 68.546 68.868 0.069 0.000 0.867 6 T HN 0.241 nan 8.240 nan 0.000 0.454 7 S N 0.436 116.152 115.700 0.027 0.000 2.345 7 S HA -0.000 4.470 4.470 -0.000 0.000 0.219 7 S C 2.058 176.650 174.600 -0.015 0.000 1.031 7 S CA 0.758 58.952 58.200 -0.009 0.000 0.984 7 S CB -0.431 62.747 63.200 -0.035 0.000 0.874 7 S HN 0.456 nan 8.310 nan 0.000 0.451 8 I N 1.822 122.373 120.570 -0.032 0.000 2.163 8 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 8 I C 2.805 178.935 176.117 0.021 0.000 1.085 8 I CA 1.358 62.638 61.300 -0.034 0.000 1.347 8 I CB -0.613 37.339 38.000 -0.081 0.000 1.044 8 I HN 0.394 nan 8.210 nan 0.000 0.408 9 A N 0.454 123.315 122.820 0.067 0.000 2.019 9 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 9 A C 2.420 180.035 177.584 0.051 0.000 1.164 9 A CA 1.395 53.474 52.037 0.070 0.000 0.644 9 A CB -0.602 18.452 19.000 0.091 0.000 0.805 9 A HN 0.374 nan 8.150 nan 0.000 0.449 10 R N -0.050 120.474 120.500 0.040 0.000 2.070 10 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 10 R C 1.987 178.316 176.300 0.048 0.000 1.147 10 R CA 1.810 57.931 56.100 0.035 0.000 0.924 10 R CB -0.504 29.802 30.300 0.010 0.000 0.827 10 R HN 0.473 nan 8.270 nan 0.000 0.431 11 I N 0.646 121.228 120.570 0.020 0.000 2.113 11 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 11 I C 2.539 178.704 176.117 0.080 0.000 1.064 11 I CA 1.727 63.043 61.300 0.027 0.000 1.320 11 I CB -0.862 37.130 38.000 -0.012 0.000 1.028 11 I HN 0.530 nan 8.210 nan 0.000 0.406 12 G N 0.466 109.294 108.800 0.047 0.000 2.446 12 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 12 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 12 G C 1.291 176.224 174.900 0.055 0.000 1.168 12 G CA 1.191 46.315 45.100 0.041 0.000 0.771 12 G HN 0.308 nan 8.290 nan 0.000 0.551 13 D N -0.521 119.917 120.400 0.064 0.000 2.097 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 13 D C 1.967 178.305 176.300 0.064 0.000 0.989 13 D CA 0.985 55.017 54.000 0.053 0.000 0.827 13 D CB -0.460 40.372 40.800 0.053 0.000 0.966 13 D HN 0.407 nan 8.370 nan 0.000 0.456 14 Y N 1.534 121.830 120.300 -0.008 0.000 2.151 14 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 14 Y C 2.176 178.070 175.900 -0.011 0.000 1.166 14 Y CA 1.447 59.541 58.100 -0.009 0.000 1.163 14 Y CB -0.333 38.120 38.460 -0.011 0.000 0.974 14 Y HN -0.063 nan 8.280 nan 0.000 0.511 15 I N -0.860 119.747 120.570 0.062 0.000 2.163 15 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 15 I C 2.098 178.163 176.117 -0.087 0.000 1.081 15 I CA 0.930 62.218 61.300 -0.021 0.000 1.353 15 I CB -0.556 37.473 38.000 0.048 0.000 1.054 15 I HN 0.209 nan 8.210 nan 0.000 0.407 16 L N 0.857 122.055 121.223 -0.043 0.000 2.349 16 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 16 L C 2.232 179.061 176.870 -0.069 0.000 1.130 16 L CA 1.777 56.592 54.840 -0.042 0.000 0.791 16 L CB -0.828 41.222 42.059 -0.015 0.000 0.918 16 L HN 0.184 nan 8.230 nan 0.000 0.444 17 K N -1.869 118.462 120.400 -0.115 0.000 2.078 17 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 17 K C 0.995 177.499 176.600 -0.159 0.000 1.043 17 K CA 0.418 56.629 56.287 -0.127 0.000 0.960 17 K CB -0.069 32.353 32.500 -0.129 0.000 0.761 17 K HN 0.106 nan 8.250 nan 0.000 0.448 18 S N 2.282 117.827 115.700 -0.259 0.000 2.429 18 S HA 0.115 4.585 4.470 -0.000 0.000 0.292 18 S C -2.092 172.425 174.600 -0.138 0.000 1.183 18 S CA -1.553 56.512 58.200 -0.225 0.000 1.088 18 S CB 0.603 63.598 63.200 -0.342 0.000 1.018 18 S HN -0.070 nan 8.310 nan 0.000 0.511 19 P HA -0.143 nan 4.420 nan 0.000 0.221 19 P C 1.143 178.413 177.300 -0.049 0.000 1.141 19 P CA 0.728 63.792 63.100 -0.059 0.000 0.794 19 P CB 0.056 31.729 31.700 -0.046 0.000 0.764 20 V N -1.195 118.685 119.914 -0.056 0.000 2.302 20 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 20 V C 2.266 178.339 176.094 -0.035 0.000 1.036 20 V CA 1.424 63.701 62.300 -0.038 0.000 1.020 20 V CB -1.216 30.587 31.823 -0.033 0.000 0.657 20 V HN 0.022 nan 8.190 nan 0.000 0.453 21 L N 0.281 121.475 121.223 -0.048 0.000 2.093 21 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 21 L C 2.679 179.529 176.870 -0.033 0.000 1.085 21 L CA 1.994 56.814 54.840 -0.032 0.000 0.755 21 L CB -1.790 40.248 42.059 -0.034 0.000 0.904 21 L HN 0.441 nan 8.230 nan 0.000 0.435 22 S N 0.181 115.852 115.700 -0.048 0.000 2.351 22 S HA -0.227 4.243 4.470 -0.000 0.000 0.220 22 S C 1.980 176.566 174.600 -0.023 0.000 1.035 22 S CA 1.559 59.736 58.200 -0.038 0.000 1.031 22 S CB 0.011 63.183 63.200 -0.046 0.000 0.928 22 S HN 0.378 nan 8.310 nan 0.000 0.433 23 K N 0.244 120.631 120.400 -0.022 0.000 2.280 23 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 23 K C 1.896 178.490 176.600 -0.009 0.000 1.047 23 K CA 1.087 57.366 56.287 -0.014 0.000 0.942 23 K CB -0.196 32.296 32.500 -0.014 0.000 0.739 23 K HN 0.327 nan 8.250 nan 0.000 0.457 24 L N -0.389 120.827 121.223 -0.011 0.000 2.202 24 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 24 L C 1.691 178.557 176.870 -0.007 0.000 1.083 24 L CA 1.465 56.300 54.840 -0.007 0.000 0.790 24 L CB -0.075 41.979 42.059 -0.008 0.000 0.942 24 L HN 0.080 nan 8.230 nan 0.000 0.452 25 C N -2.047 117.247 119.300 -0.010 0.000 2.541 25 C HA 0.106 4.566 4.460 -0.000 0.000 0.284 25 C C 2.608 177.594 174.990 -0.006 0.000 1.341 25 C CA 0.365 59.376 59.018 -0.012 0.000 1.732 25 C CB -0.357 27.373 27.740 -0.017 0.000 2.126 25 C HN 0.369 nan 8.230 nan 0.000 0.505 26 V N 2.513 122.424 119.914 -0.004 0.000 2.363 26 V HA -0.210 3.910 4.120 -0.000 0.000 0.254 26 V C -0.358 175.744 176.094 0.015 0.000 1.074 26 V CA 2.475 64.778 62.300 0.004 0.000 1.069 26 V CB -1.741 30.083 31.823 0.002 0.000 0.659 26 V HN 0.445 nan 8.190 nan 0.000 0.455 27 P HA -0.055 nan 4.420 nan 0.000 0.215 27 P C 1.962 179.282 177.300 0.033 0.000 1.157 27 P CA 1.078 64.190 63.100 0.020 0.000 0.859 27 P CB -0.071 31.638 31.700 0.014 0.000 0.786 28 V N 0.563 120.494 119.914 0.028 0.000 2.282 28 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 28 V C 2.483 178.625 176.094 0.080 0.000 1.057 28 V CA 2.427 64.752 62.300 0.042 0.000 1.032 28 V CB -1.858 29.971 31.823 0.010 0.000 0.645 28 V HN 0.100 nan 8.190 nan 0.000 0.447 29 A N 0.075 122.927 122.820 0.053 0.000 1.908 29 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 29 A C 2.080 179.745 177.584 0.135 0.000 1.181 29 A CA 2.342 54.432 52.037 0.088 0.000 0.627 29 A CB -0.878 18.139 19.000 0.028 0.000 0.818 29 A HN 0.710 nan 8.150 nan 0.000 0.445 30 N N -1.253 117.494 118.700 0.078 0.000 2.188 30 N HA -0.189 4.550 4.740 -0.000 0.000 0.184 30 N C 2.026 177.567 175.510 0.052 0.000 1.018 30 N CA 1.296 54.381 53.050 0.057 0.000 0.858 30 N CB -0.096 38.413 38.487 0.036 0.000 0.989 30 N HN 0.523 nan 8.380 nan 0.000 0.426 31 Q N 0.863 120.704 119.800 0.069 0.000 2.083 31 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 31 Q C 1.647 177.687 176.000 0.066 0.000 0.969 31 Q CA 1.181 57.016 55.803 0.053 0.000 0.838 31 Q CB -0.389 28.384 28.738 0.058 0.000 0.900 31 Q HN 0.400 nan 8.270 nan 0.000 0.436 32 F N -0.074 119.868 119.950 -0.014 0.000 2.126 32 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 32 F C 1.630 177.426 175.800 -0.007 0.000 1.096 32 F CA 1.468 59.464 58.000 -0.007 0.000 1.255 32 F CB -0.046 38.951 39.000 -0.004 0.000 0.997 32 F HN 0.097 nan 8.300 nan 0.000 0.479 33 I N 0.398 120.941 120.570 -0.046 0.000 2.252 33 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 33 I C 1.904 177.858 176.117 -0.272 0.000 1.102 33 I CA 1.150 62.359 61.300 -0.151 0.000 1.385 33 I CB -0.683 37.324 38.000 0.012 0.000 1.064 33 I HN 0.195 nan 8.210 nan 0.000 0.414 34 N N 0.850 119.441 118.700 -0.181 0.000 2.381 34 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 34 N C 1.900 177.283 175.510 -0.212 0.000 1.025 34 N CA 1.043 53.977 53.050 -0.194 0.000 0.888 34 N CB -0.002 38.426 38.487 -0.097 0.000 0.965 34 N HN 0.368 nan 8.380 nan 0.000 0.438 35 L N 0.455 121.554 121.223 -0.206 0.000 2.270 35 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 35 L C 2.327 179.042 176.870 -0.258 0.000 1.104 35 L CA 0.259 54.983 54.840 -0.194 0.000 0.804 35 L CB -0.218 41.754 42.059 -0.145 0.000 0.937 35 L HN 0.052 nan 8.230 nan 0.000 0.450 36 A N -0.134 122.466 122.820 -0.367 0.000 1.908 36 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 36 A C 1.967 179.431 177.584 -0.200 0.000 1.181 36 A CA 1.721 53.574 52.037 -0.306 0.000 0.627 36 A CB -0.847 18.001 19.000 -0.253 0.000 0.818 36 A HN 0.541 nan 8.150 nan 0.000 0.445 37 G N -2.353 106.267 108.800 -0.301 0.000 2.176 37 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.253 37 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.253 37 G C 0.757 175.488 174.900 -0.281 0.000 0.979 37 G CA 1.011 45.926 45.100 -0.308 0.000 0.641 37 G HN 1.347 nan 8.290 nan 0.000 0.530 38 Y N 0.660 120.863 120.300 -0.162 0.000 2.242 38 Y HA 0.191 4.741 4.550 0.000 0.000 0.291 38 Y C 2.383 178.188 175.900 -0.157 0.000 1.137 38 Y CA 1.589 59.611 58.100 -0.130 0.000 1.181 38 Y CB -0.587 37.842 38.460 -0.052 0.000 0.989 38 Y HN 0.260 nan 8.280 nan 0.000 0.527 39 K N 1.009 121.138 120.400 -0.452 0.000 2.152 39 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 39 K C 1.726 178.106 176.600 -0.366 0.000 1.048 39 K CA 1.773 57.900 56.287 -0.268 0.000 0.933 39 K CB -0.226 32.078 32.500 -0.328 0.000 0.721 39 K HN 0.426 nan 8.250 nan 0.000 0.447 40 K N 0.315 120.308 120.400 -0.680 0.000 2.504 40 K HA -0.061 4.259 4.320 -0.000 0.000 0.195 40 K C 0.943 177.239 176.600 -0.506 0.000 1.036 40 K CA 0.528 56.110 56.287 -1.176 0.000 0.984 40 K CB 0.142 31.897 32.500 -1.243 0.000 0.788 40 K HN 0.009 nan 8.250 nan 0.000 0.488 41 L N -0.470 120.614 121.223 -0.232 0.000 2.728 41 L HA 0.212 4.552 4.340 -0.000 0.000 0.238 41 L C 0.678 177.528 176.870 -0.033 0.000 1.143 41 L CA 0.382 55.171 54.840 -0.086 0.000 0.937 41 L CB 0.552 42.569 42.059 -0.070 0.000 1.225 41 L HN 0.292 nan 8.230 nan 0.000 0.507 42 G N 0.484 109.285 108.800 0.001 0.000 2.225 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 42 G C -0.108 174.819 174.900 0.045 0.000 1.060 42 G CA 0.303 45.435 45.100 0.052 0.000 0.833 42 G HN 0.238 nan 8.290 nan 0.000 0.498 43 L N -1.029 120.250 121.223 0.095 0.000 2.354 43 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 43 L C 0.481 177.500 176.870 0.249 0.000 1.005 43 L CA -1.150 53.757 54.840 0.112 0.000 0.819 43 L CB 1.944 44.031 42.059 0.047 0.000 1.311 43 L HN 0.033 nan 8.230 nan 0.000 0.423 44 K N 0.588 121.092 120.400 0.173 0.000 2.095 44 K HA 0.252 4.572 4.320 -0.000 0.000 0.252 44 K C 0.456 177.050 176.600 -0.010 0.000 0.977 44 K CA -0.622 55.809 56.287 0.240 0.000 0.900 44 K CB 1.656 34.335 32.500 0.298 0.000 1.060 44 K HN 0.374 nan 8.250 nan 0.000 0.449 45 F N 2.080 121.899 119.950 -0.219 0.000 2.126 45 F HA -0.238 4.289 4.527 0.000 0.000 0.299 45 F C 1.325 176.983 175.800 -0.236 0.000 1.096 45 F CA 1.904 59.616 58.000 -0.481 0.000 1.255 45 F CB 0.066 38.911 39.000 -0.258 0.000 0.997 45 F HN 0.623 nan 8.300 nan 0.000 0.479 46 D N 0.424 120.759 120.400 -0.107 0.000 2.265 46 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 46 D C 1.657 177.787 176.300 -0.283 0.000 0.977 46 D CA 1.323 55.147 54.000 -0.293 0.000 0.871 46 D CB -0.456 40.013 40.800 -0.552 0.000 0.925 46 D HN 0.402 nan 8.370 nan 0.000 0.485 47 D N -0.546 119.764 120.400 -0.150 0.000 2.269 47 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 47 D C 1.800 177.969 176.300 -0.218 0.000 0.963 47 D CA 0.219 54.164 54.000 -0.091 0.000 0.864 47 D CB 0.058 40.840 40.800 -0.030 0.000 0.936 47 D HN 0.189 nan 8.370 nan 0.000 0.505 48 L N 0.652 121.628 121.223 -0.411 0.000 2.270 48 L HA 0.107 4.447 4.340 -0.000 0.000 0.210 48 L C 0.857 177.503 176.870 -0.375 0.000 1.104 48 L CA 0.158 54.734 54.840 -0.440 0.000 0.804 48 L CB -0.418 41.245 42.059 -0.660 0.000 0.937 48 L HN -0.014 nan 8.230 nan 0.000 0.450 49 I N 1.169 121.497 120.570 -0.403 0.000 2.919 49 I HA -0.128 4.042 4.170 -0.000 0.000 0.299 49 I C 0.987 177.047 176.117 -0.094 0.000 1.221 49 I CA -0.120 61.068 61.300 -0.187 0.000 1.424 49 I CB -0.019 37.916 38.000 -0.107 0.000 1.358 49 I HN 0.123 nan 8.210 nan 0.000 0.551 50 A N 6.226 129.021 122.820 -0.042 0.000 2.548 50 A HA 0.040 4.360 4.320 -0.000 0.000 0.247 50 A C 1.099 178.682 177.584 -0.002 0.000 1.067 50 A CA -0.161 51.865 52.037 -0.020 0.000 0.757 50 A CB -0.088 18.911 19.000 -0.002 0.000 0.996 50 A HN 0.893 nan 8.150 nan 0.000 0.504 51 E N 1.575 121.769 120.200 -0.011 0.000 2.474 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 51 E C -0.269 176.331 176.600 -0.001 0.000 1.039 51 E CA 0.116 56.511 56.400 -0.008 0.000 0.881 51 E CB 0.097 29.785 29.700 -0.019 0.000 0.970 51 E HN 0.635 nan 8.360 nan 0.000 0.486 52 E N 2.933 123.135 120.200 0.003 0.000 2.676 52 E HA 0.094 4.444 4.350 -0.000 0.000 0.318 52 E C -0.727 175.879 176.600 0.009 0.000 1.514 52 E CA -0.092 56.311 56.400 0.004 0.000 1.667 52 E CB -0.518 29.184 29.700 0.003 0.000 1.336 52 E HN 0.377 nan 8.360 nan 0.000 0.492 53 N N -1.566 117.140 118.700 0.011 0.000 2.598 53 N HA 0.161 4.901 4.740 -0.000 0.000 0.263 53 N C -2.472 173.045 175.510 0.013 0.000 1.254 53 N CA -1.472 51.587 53.050 0.015 0.000 0.863 53 N CB 1.868 40.371 38.487 0.027 0.000 1.586 53 N HN -0.245 nan 8.380 nan 0.000 0.491 54 P HA -0.193 nan 4.420 nan 0.000 0.217 54 P C 1.592 178.898 177.300 0.010 0.000 1.162 54 P CA 1.133 64.238 63.100 0.009 0.000 0.901 54 P CB 0.304 32.011 31.700 0.011 0.000 0.793 55 I N -0.981 119.601 120.570 0.020 0.000 2.127 55 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 55 I C 2.668 178.788 176.117 0.005 0.000 1.075 55 I CA 1.601 62.915 61.300 0.023 0.000 1.334 55 I CB -1.377 36.652 38.000 0.048 0.000 1.040 55 I HN -0.021 nan 8.210 nan 0.000 0.405 56 M N -0.131 119.473 119.600 0.007 0.000 2.159 56 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 56 M C 2.209 178.491 176.300 -0.030 0.000 1.063 56 M CA 1.550 56.838 55.300 -0.020 0.000 1.110 56 M CB -1.000 31.597 32.600 -0.006 0.000 1.374 56 M HN 0.275 nan 8.290 nan 0.000 0.411 57 Q N -0.634 119.155 119.800 -0.018 0.000 2.124 57 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 57 Q C 2.042 178.023 176.000 -0.031 0.000 0.977 57 Q CA 1.727 57.517 55.803 -0.023 0.000 0.850 57 Q CB -0.848 27.882 28.738 -0.013 0.000 0.901 57 Q HN 0.480 nan 8.270 nan 0.000 0.429 58 T N 1.211 115.752 114.554 -0.021 0.000 2.674 58 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 58 T C 1.788 176.466 174.700 -0.038 0.000 1.039 58 T CA 1.529 63.617 62.100 -0.020 0.000 1.150 58 T CB -0.321 68.546 68.868 -0.002 0.000 0.864 58 T HN 0.420 nan 8.240 nan 0.000 0.427 59 A N 1.598 124.394 122.820 -0.039 0.000 1.849 59 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 59 A C 2.298 179.783 177.584 -0.165 0.000 1.202 59 A CA 1.652 53.649 52.037 -0.066 0.000 0.629 59 A CB -1.207 17.761 19.000 -0.053 0.000 0.834 59 A HN 0.482 nan 8.150 nan 0.000 0.447 60 L N -0.888 120.258 121.223 -0.128 0.000 2.137 60 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 60 L C 2.823 179.601 176.870 -0.153 0.000 1.085 60 L CA 2.016 56.776 54.840 -0.132 0.000 0.760 60 L CB -0.485 41.528 42.059 -0.077 0.000 0.893 60 L HN 0.555 nan 8.230 nan 0.000 0.434 61 R N 0.288 120.712 120.500 -0.126 0.000 2.073 61 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 61 R C 2.313 178.525 176.300 -0.148 0.000 1.120 61 R CA 1.089 57.122 56.100 -0.113 0.000 0.967 61 R CB -0.013 30.245 30.300 -0.070 0.000 0.862 61 R HN 0.116 nan 8.270 nan 0.000 0.436 62 R N 0.244 120.637 120.500 -0.179 0.000 2.280 62 R HA 0.037 4.377 4.340 -0.000 0.000 0.207 62 R C 0.128 176.177 176.300 -0.418 0.000 1.043 62 R CA 0.124 56.104 56.100 -0.199 0.000 1.006 62 R CB -0.219 30.026 30.300 -0.092 0.000 0.885 62 R HN 0.089 nan 8.270 nan 0.000 0.467 63 L N 2.578 123.473 121.223 -0.546 0.000 2.462 63 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 63 L C -2.005 174.696 176.870 -0.282 0.000 1.166 63 L CA -1.791 52.694 54.840 -0.593 0.000 0.880 63 L CB 0.309 42.138 42.059 -0.383 0.000 1.142 63 L HN -0.013 nan 8.230 nan 0.000 0.473 64 P HA -0.037 nan 4.420 nan 0.000 0.264 64 P C 0.304 177.515 177.300 -0.150 0.000 1.183 64 P CA 0.054 63.101 63.100 -0.088 0.000 0.763 64 P CB 0.613 32.314 31.700 0.002 0.000 0.807 65 E N 1.651 121.744 120.200 -0.177 0.000 2.113 65 E HA -0.274 4.076 4.350 -0.000 0.000 0.210 65 E C 1.307 177.679 176.600 -0.380 0.000 1.040 65 E CA 1.842 58.039 56.400 -0.338 0.000 0.847 65 E CB -0.095 29.471 29.700 -0.224 0.000 0.755 65 E HN 0.568 nan 8.360 nan 0.000 0.459 66 D N -0.014 120.316 120.400 -0.116 0.000 2.117 66 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 66 D C 1.886 178.160 176.300 -0.042 0.000 0.987 66 D CA 0.776 54.779 54.000 0.004 0.000 0.829 66 D CB -0.036 40.791 40.800 0.045 0.000 0.961 66 D HN 0.158 nan 8.370 nan 0.000 0.460 67 E N 0.620 120.763 120.200 -0.094 0.000 2.204 67 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 67 E C 2.026 178.524 176.600 -0.169 0.000 0.989 67 E CA 0.276 56.584 56.400 -0.154 0.000 0.824 67 E CB -0.097 29.521 29.700 -0.138 0.000 0.756 67 E HN 0.072 nan 8.360 nan 0.000 0.477 68 S N -0.330 115.263 115.700 -0.178 0.000 2.345 68 S HA -0.125 4.345 4.470 -0.000 0.000 0.220 68 S C 1.979 176.529 174.600 -0.083 0.000 1.031 68 S CA 0.843 58.939 58.200 -0.174 0.000 0.996 68 S CB -0.311 62.718 63.200 -0.284 0.000 0.882 68 S HN 0.331 nan 8.310 nan 0.000 0.445 69 Y N 1.609 121.896 120.300 -0.023 0.000 2.207 69 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 69 Y C 2.800 178.711 175.900 0.017 0.000 1.156 69 Y CA 0.653 58.752 58.100 -0.003 0.000 1.182 69 Y CB -0.497 37.956 38.460 -0.012 0.000 0.979 69 Y HN 0.402 nan 8.280 nan 0.000 0.521 70 A N 0.560 123.464 122.820 0.141 0.000 1.858 70 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 70 A C 2.232 179.867 177.584 0.084 0.000 1.190 70 A CA 1.845 53.938 52.037 0.095 0.000 0.617 70 A CB -0.792 18.208 19.000 -0.000 0.000 0.827 70 A HN 0.423 nan 8.150 nan 0.000 0.443 71 R N -0.368 120.125 120.500 -0.010 0.000 2.105 71 R HA -0.154 4.185 4.340 -0.000 0.000 0.239 71 R C 2.306 178.635 176.300 0.048 0.000 1.135 71 R CA 1.499 57.595 56.100 -0.007 0.000 0.967 71 R CB -0.450 29.845 30.300 -0.008 0.000 0.861 71 R HN 0.467 nan 8.270 nan 0.000 0.442 72 A N 0.433 123.303 122.820 0.085 0.000 1.865 72 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 72 A C 2.021 179.677 177.584 0.121 0.000 1.191 72 A CA 1.603 53.703 52.037 0.106 0.000 0.623 72 A CB -1.120 17.970 19.000 0.151 0.000 0.826 72 A HN 0.605 nan 8.150 nan 0.000 0.444 73 Y N 0.795 121.118 120.300 0.039 0.000 2.053 73 Y HA -0.265 4.284 4.550 -0.000 0.000 0.277 73 Y C 2.530 178.441 175.900 0.019 0.000 1.159 73 Y CA 2.198 60.315 58.100 0.028 0.000 1.125 73 Y CB -0.557 37.917 38.460 0.023 0.000 0.969 73 Y HN 0.267 nan 8.280 nan 0.000 0.492 74 R N 0.060 120.481 120.500 -0.132 0.000 2.119 74 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 74 R C 2.318 178.491 176.300 -0.212 0.000 1.146 74 R CA 2.253 58.227 56.100 -0.210 0.000 0.962 74 R CB -0.775 29.496 30.300 -0.048 0.000 0.863 74 R HN 0.456 nan 8.270 nan 0.000 0.442 75 I N 0.461 120.951 120.570 -0.133 0.000 2.202 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 75 I C 2.390 178.410 176.117 -0.162 0.000 1.091 75 I CA 1.290 62.499 61.300 -0.151 0.000 1.368 75 I CB -0.306 37.660 38.000 -0.056 0.000 1.058 75 I HN 0.120 nan 8.210 nan 0.000 0.410 76 I N 0.378 120.906 120.570 -0.070 0.000 2.142 76 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 76 I C 2.838 178.901 176.117 -0.089 0.000 1.078 76 I CA 1.287 62.587 61.300 -0.001 0.000 1.343 76 I CB -0.534 37.479 38.000 0.022 0.000 1.046 76 I HN 0.215 nan 8.210 nan 0.000 0.405 77 R N 1.339 121.682 120.500 -0.263 0.000 2.103 77 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 77 R C 2.328 178.525 176.300 -0.172 0.000 1.142 77 R CA 1.978 57.905 56.100 -0.288 0.000 0.960 77 R CB -0.338 29.626 30.300 -0.561 0.000 0.858 77 R HN 0.404 nan 8.270 nan 0.000 0.439 78 A N 0.107 122.803 122.820 -0.207 0.000 1.883 78 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 78 A C 1.870 179.352 177.584 -0.170 0.000 1.186 78 A CA 1.814 53.729 52.037 -0.203 0.000 0.624 78 A CB -0.839 17.986 19.000 -0.291 0.000 0.822 78 A HN 0.601 nan 8.150 nan 0.000 0.444 79 H N -1.764 117.265 119.070 -0.069 0.000 2.357 79 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 79 H C 2.357 177.641 175.328 -0.073 0.000 1.082 79 H CA 1.588 57.599 56.048 -0.063 0.000 1.342 79 H CB 0.068 29.797 29.762 -0.053 0.000 1.389 79 H HN 0.572 nan 8.280 nan 0.000 0.511 80 Q N 0.524 120.351 119.800 0.043 0.000 2.084 80 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 80 Q C 2.088 178.063 176.000 -0.041 0.000 0.978 80 Q CA 2.263 58.062 55.803 -0.008 0.000 0.844 80 Q CB -0.379 28.353 28.738 -0.010 0.000 0.898 80 Q HN 0.354 nan 8.270 nan 0.000 0.426 81 T N 0.408 114.941 114.554 -0.034 0.000 2.674 81 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 81 T C 1.555 176.229 174.700 -0.043 0.000 1.039 81 T CA 1.500 63.587 62.100 -0.023 0.000 1.150 81 T CB -0.440 68.431 68.868 0.006 0.000 0.864 81 T HN 0.470 nan 8.240 nan 0.000 0.427 82 E N 1.751 121.928 120.200 -0.038 0.000 2.085 82 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 82 E C 1.947 178.436 176.600 -0.185 0.000 0.994 82 E CA 1.022 57.397 56.400 -0.042 0.000 0.801 82 E CB -0.531 29.171 29.700 0.003 0.000 0.743 82 E HN 0.547 nan 8.360 nan 0.000 0.453 83 L N -0.407 120.709 121.223 -0.180 0.000 2.465 83 L HA 0.137 4.477 4.340 -0.000 0.000 0.224 83 L C 1.810 178.434 176.870 -0.411 0.000 1.145 83 L CA 1.879 56.546 54.840 -0.289 0.000 0.834 83 L CB -1.072 40.900 42.059 -0.145 0.000 0.944 83 L HN 0.197 nan 8.230 nan 0.000 0.451 84 T N -5.720 108.635 114.554 -0.332 0.000 3.069 84 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 84 T C 0.619 175.133 174.700 -0.310 0.000 1.053 84 T CA 0.258 62.156 62.100 -0.336 0.000 0.964 84 T CB -0.616 68.061 68.868 -0.319 0.000 1.005 84 T HN 0.480 nan 8.240 nan 0.000 0.532 85 H N 0.451 119.487 119.070 -0.056 0.000 3.047 85 H HA -0.126 4.430 4.556 -0.000 0.000 0.263 85 H C -0.086 175.383 175.328 0.235 0.000 1.168 85 H CA 1.282 57.364 56.048 0.057 0.000 1.152 85 H CB -2.084 27.716 29.762 0.063 0.000 1.278 85 H HN 0.571 nan 8.280 nan 0.000 0.339 86 H N -0.635 118.497 119.070 0.104 0.000 2.850 86 H HA 0.717 5.273 4.556 -0.000 0.000 0.297 86 H C 0.937 176.314 175.328 0.082 0.000 1.508 86 H CA -0.615 55.488 56.048 0.092 0.000 1.513 86 H CB 0.887 30.695 29.762 0.077 0.000 1.803 86 H HN 0.038 nan 8.280 nan 0.000 0.830 87 L N 0.525 121.898 121.223 0.250 0.000 2.323 87 L HA 0.341 4.681 4.340 -0.000 0.000 0.265 87 L C -0.159 176.873 176.870 0.270 0.000 1.012 87 L CA -0.845 54.117 54.840 0.204 0.000 0.820 87 L CB 1.927 44.113 42.059 0.213 0.000 1.334 87 L HN 0.156 nan 8.230 nan 0.000 0.427 88 L N 2.012 123.413 121.223 0.297 0.000 2.467 88 L HA 0.167 4.507 4.340 -0.000 0.000 0.270 88 L C -2.056 175.022 176.870 0.347 0.000 1.205 88 L CA -1.513 53.509 54.840 0.302 0.000 0.828 88 L CB 0.157 42.403 42.059 0.312 0.000 1.101 88 L HN 0.250 nan 8.230 nan 0.000 0.479 89 P HA 0.031 nan 4.420 nan 0.000 0.264 89 P C 0.091 177.243 177.300 -0.246 0.000 1.193 89 P CA 0.095 63.189 63.100 -0.009 0.000 0.763 89 P CB 0.464 32.159 31.700 -0.008 0.000 0.810 90 R N 3.308 123.438 120.500 -0.618 0.000 2.208 90 R HA -0.306 4.034 4.340 -0.000 0.000 0.262 90 R C 1.531 177.267 176.300 -0.941 0.000 1.166 90 R CA 2.453 57.658 56.100 -1.491 0.000 0.987 90 R CB -1.090 28.526 30.300 -1.140 0.000 0.887 90 R HN 0.656 nan 8.270 nan 0.000 0.459 91 N N 0.509 118.957 118.700 -0.421 0.000 2.459 91 N HA -0.143 4.597 4.740 -0.000 0.000 0.181 91 N C 0.947 176.418 175.510 -0.065 0.000 1.046 91 N CA 1.028 53.959 53.050 -0.198 0.000 0.904 91 N CB -0.017 38.398 38.487 -0.121 0.000 0.964 91 N HN 0.387 nan 8.380 nan 0.000 0.444 92 E N -1.092 119.098 120.200 -0.017 0.000 2.474 92 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 92 E C -0.406 176.359 176.600 0.274 0.000 1.041 92 E CA -0.389 56.087 56.400 0.127 0.000 0.874 92 E CB 0.091 29.876 29.700 0.141 0.000 0.914 92 E HN 0.341 nan 8.360 nan 0.000 0.498 93 W N 1.310 122.622 121.300 0.021 0.000 2.170 93 W HA 0.025 4.685 4.660 -0.000 0.000 0.342 93 W C 0.633 177.168 176.519 0.026 0.000 1.294 93 W CA -0.969 56.385 57.345 0.015 0.000 1.246 93 W CB 0.035 29.493 29.460 -0.003 0.000 1.156 93 W HN -0.062 nan 8.180 nan 0.000 0.572 94 I N 3.601 124.309 120.570 0.230 0.000 2.505 94 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 94 I C 0.716 176.924 176.117 0.153 0.000 1.104 94 I CA -0.570 60.831 61.300 0.168 0.000 1.387 94 I CB -0.497 37.597 38.000 0.157 0.000 1.404 94 I HN 0.155 nan 8.210 nan 0.000 0.528 95 K N 5.276 125.758 120.400 0.137 0.000 2.322 95 K HA 0.251 4.571 4.320 -0.000 0.000 0.283 95 K C 1.250 177.907 176.600 0.095 0.000 1.042 95 K CA -0.160 56.194 56.287 0.112 0.000 0.958 95 K CB 1.039 33.593 32.500 0.090 0.000 0.984 95 K HN 0.685 nan 8.250 nan 0.000 0.473 96 A N 3.532 126.399 122.820 0.078 0.000 2.082 96 A HA -0.313 4.007 4.320 -0.000 0.000 0.224 96 A C 1.740 179.374 177.584 0.082 0.000 1.179 96 A CA 1.822 53.903 52.037 0.073 0.000 0.670 96 A CB -0.396 18.635 19.000 0.052 0.000 0.817 96 A HN 0.801 nan 8.150 nan 0.000 0.475 97 Q N -0.629 119.216 119.800 0.075 0.000 2.297 97 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 97 Q C 1.710 177.760 176.000 0.084 0.000 0.962 97 Q CA 1.531 57.376 55.803 0.071 0.000 0.879 97 Q CB -0.131 28.641 28.738 0.057 0.000 0.947 97 Q HN 0.844 nan 8.270 nan 0.000 0.462 98 E N 0.303 120.561 120.200 0.097 0.000 2.250 98 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 98 E C 0.185 176.873 176.600 0.146 0.000 0.986 98 E CA 0.361 56.826 56.400 0.109 0.000 0.849 98 E CB 0.128 29.892 29.700 0.105 0.000 0.797 98 E HN 0.217 nan 8.360 nan 0.000 0.482 99 D N 1.562 122.059 120.400 0.163 0.000 2.826 99 D HA -0.024 4.616 4.640 -0.000 0.000 0.229 99 D C -0.774 175.650 176.300 0.208 0.000 1.091 99 D CA 0.064 54.196 54.000 0.219 0.000 1.061 99 D CB -0.224 40.717 40.800 0.234 0.000 1.155 99 D HN -0.212 nan 8.370 nan 0.000 0.450 100 V N 2.603 122.642 119.914 0.208 0.000 2.649 100 V HA 0.267 4.387 4.120 -0.000 0.000 0.292 100 V C -1.590 174.632 176.094 0.212 0.000 1.055 100 V CA -1.349 61.065 62.300 0.190 0.000 1.023 100 V CB 1.456 33.388 31.823 0.181 0.000 0.992 100 V HN 0.312 nan 8.190 nan 0.000 0.480 101 P HA 0.112 nan 4.420 nan 0.000 0.231 101 P C 0.114 177.419 177.300 0.007 0.000 1.811 101 P CA -0.209 62.918 63.100 0.045 0.000 1.051 101 P CB -0.294 31.432 31.700 0.043 0.000 1.951 102 Y N 0.841 121.187 120.300 0.077 0.000 2.293 102 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 102 Y C 1.631 177.620 175.900 0.149 0.000 1.137 102 Y CA 0.653 58.809 58.100 0.093 0.000 1.202 102 Y CB -0.939 37.575 38.460 0.090 0.000 0.990 102 Y HN 0.056 nan 8.280 nan 0.000 0.537 103 L N 0.032 120.892 121.223 -0.604 0.000 2.249 103 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 103 L C 2.215 179.026 176.870 -0.097 0.000 1.090 103 L CA 0.840 55.533 54.840 -0.246 0.000 0.802 103 L CB -0.886 40.851 42.059 -0.537 0.000 0.947 103 L HN 0.400 nan 8.230 nan 0.000 0.453 104 L N 1.306 122.393 121.223 -0.226 0.000 2.030 104 L HA -0.204 4.136 4.340 -0.000 0.000 0.222 104 L C -0.608 176.164 176.870 -0.163 0.000 1.082 104 L CA 2.554 57.257 54.840 -0.229 0.000 0.785 104 L CB -1.817 40.156 42.059 -0.144 0.000 0.895 104 L HN 0.235 nan 8.230 nan 0.000 0.439 105 P HA -0.240 nan 4.420 nan 0.000 0.216 105 P C 1.394 178.555 177.300 -0.231 0.000 1.153 105 P CA 1.945 64.909 63.100 -0.226 0.000 0.858 105 P CB -0.313 31.184 31.700 -0.337 0.000 0.789 106 Y N -0.151 120.098 120.300 -0.084 0.000 2.181 106 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 106 Y C 2.797 178.637 175.900 -0.099 0.000 1.146 106 Y CA 0.779 58.834 58.100 -0.076 0.000 1.164 106 Y CB -1.237 37.181 38.460 -0.071 0.000 0.982 106 Y HN -0.178 nan 8.280 nan 0.000 0.515 107 I N -0.200 120.363 120.570 -0.012 0.000 2.127 107 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 107 I C 2.161 178.247 176.117 -0.053 0.000 1.075 107 I CA 1.530 62.762 61.300 -0.114 0.000 1.334 107 I CB -0.629 37.132 38.000 -0.398 0.000 1.040 107 I HN 0.213 nan 8.210 nan 0.000 0.405 108 L N 0.325 121.512 121.223 -0.059 0.000 2.079 108 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 108 L C 2.601 179.472 176.870 0.001 0.000 1.081 108 L CA 1.516 56.354 54.840 -0.003 0.000 0.752 108 L CB -0.623 41.431 42.059 -0.009 0.000 0.896 108 L HN 0.334 nan 8.230 nan 0.000 0.433 109 E N 0.426 120.618 120.200 -0.014 0.000 2.031 109 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 109 E C 2.256 178.865 176.600 0.016 0.000 0.994 109 E CA 1.366 57.764 56.400 -0.004 0.000 0.800 109 E CB -0.079 29.616 29.700 -0.009 0.000 0.752 109 E HN 0.420 nan 8.360 nan 0.000 0.447 110 A N 1.016 123.851 122.820 0.026 0.000 1.908 110 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 110 A C 1.990 179.591 177.584 0.029 0.000 1.181 110 A CA 1.835 53.889 52.037 0.029 0.000 0.627 110 A CB -0.619 18.399 19.000 0.030 0.000 0.818 110 A HN 0.385 nan 8.150 nan 0.000 0.445 111 E N -0.353 119.869 120.200 0.035 0.000 2.017 111 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 111 E C 2.386 179.007 176.600 0.035 0.000 0.997 111 E CA 1.114 57.542 56.400 0.047 0.000 0.804 111 E CB -0.351 29.393 29.700 0.073 0.000 0.757 111 E HN 0.603 nan 8.360 nan 0.000 0.448 112 A N 1.463 124.301 122.820 0.029 0.000 1.972 112 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 112 A C 2.368 179.963 177.584 0.017 0.000 1.169 112 A CA 1.662 53.712 52.037 0.022 0.000 0.635 112 A CB -0.523 18.487 19.000 0.017 0.000 0.810 112 A HN 0.293 nan 8.150 nan 0.000 0.446 113 A N -0.144 122.686 122.820 0.017 0.000 1.902 113 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 113 A C 2.477 180.070 177.584 0.015 0.000 1.181 113 A CA 1.969 54.015 52.037 0.015 0.000 0.623 113 A CB -0.903 18.107 19.000 0.017 0.000 0.818 113 A HN 1.008 nan 8.150 nan 0.000 0.443 114 A N -0.365 122.466 122.820 0.019 0.000 1.930 114 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 114 A C 2.052 179.645 177.584 0.016 0.000 1.175 114 A CA 2.173 54.221 52.037 0.018 0.000 0.627 114 A CB -0.377 18.637 19.000 0.022 0.000 0.815 114 A HN 0.419 nan 8.150 nan 0.000 0.443 115 K N 0.389 120.799 120.400 0.017 0.000 2.063 115 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 115 K C 1.960 178.566 176.600 0.011 0.000 1.048 115 K CA 2.078 58.373 56.287 0.015 0.000 0.928 115 K CB -0.278 32.231 32.500 0.016 0.000 0.713 115 K HN 0.639 nan 8.250 nan 0.000 0.442 116 E N 0.067 120.274 120.200 0.011 0.000 2.028 116 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 116 E C 1.923 178.528 176.600 0.007 0.000 0.988 116 E CA 1.107 57.512 56.400 0.008 0.000 0.799 116 E CB -0.136 29.569 29.700 0.008 0.000 0.755 116 E HN 0.100 nan 8.360 nan 0.000 0.447 117 K N 1.074 121.479 120.400 0.008 0.000 2.044 117 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 117 K C 1.761 178.365 176.600 0.007 0.000 1.049 117 K CA 2.272 58.563 56.287 0.008 0.000 0.927 117 K CB -0.560 31.945 32.500 0.009 0.000 0.713 117 K HN 0.171 nan 8.250 nan 0.000 0.443 118 D N 0.098 120.503 120.400 0.008 0.000 2.123 118 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 118 D C 1.751 178.054 176.300 0.005 0.000 0.992 118 D CA 1.568 55.572 54.000 0.007 0.000 0.833 118 D CB 0.177 40.982 40.800 0.008 0.000 0.954 118 D HN 0.374 nan 8.370 nan 0.000 0.455 119 E N -0.454 119.749 120.200 0.005 0.000 2.047 119 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 119 E C 2.206 178.809 176.600 0.003 0.000 0.987 119 E CA 0.510 56.913 56.400 0.004 0.000 0.799 119 E CB -0.026 29.676 29.700 0.004 0.000 0.752 119 E HN 0.347 nan 8.360 nan 0.000 0.449 120 L N 1.103 122.328 121.223 0.004 0.000 2.362 120 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 120 L C 1.412 178.284 176.870 0.003 0.000 1.134 120 L CA 0.516 55.358 54.840 0.003 0.000 0.807 120 L CB -0.116 41.946 42.059 0.004 0.000 0.927 120 L HN 0.075 nan 8.230 nan 0.000 0.447 121 D N -0.297 120.105 120.400 0.003 0.000 2.277 121 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 121 D C 1.333 177.634 176.300 0.002 0.000 0.962 121 D CA 0.843 54.845 54.000 0.003 0.000 0.865 121 D CB 0.086 40.889 40.800 0.003 0.000 0.939 121 D HN 0.335 nan 8.370 nan 0.000 0.510 122 N N 0.611 119.312 118.700 0.002 0.000 2.200 122 N HA 0.106 4.846 4.740 -0.000 0.000 0.224 122 N C 0.381 175.892 175.510 0.001 0.000 1.179 122 N CA -0.089 52.962 53.050 0.002 0.000 0.877 122 N CB 1.284 39.772 38.487 0.001 0.000 1.072 122 N HN 0.288 nan 8.380 nan 0.000 0.519 123 I N 0.179 120.750 120.570 0.001 0.000 2.821 123 I HA 0.016 4.186 4.170 -0.000 0.000 0.294 123 I C 0.217 176.335 176.117 0.001 0.000 1.210 123 I CA 0.093 61.394 61.300 0.001 0.000 1.430 123 I CB 0.267 38.268 38.000 0.002 0.000 1.356 123 I HN -0.134 nan 8.210 nan 0.000 0.563 124 E N 5.378 125.578 120.200 0.001 0.000 2.342 124 E HA 0.549 4.899 4.350 -0.000 0.000 0.257 124 E C -0.466 176.134 176.600 0.000 0.000 1.150 124 E CA -0.934 55.466 56.400 0.000 0.000 0.926 124 E CB 1.615 31.315 29.700 -0.000 0.000 1.074 124 E HN 0.637 nan 8.360 nan 0.000 0.449 125 V N -1.863 118.052 119.914 0.000 0.000 2.769 125 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 125 V C -0.516 175.578 176.094 0.000 0.000 1.061 125 V CA -0.830 61.470 62.300 0.000 0.000 0.931 125 V CB 1.837 33.660 31.823 0.000 0.000 1.010 125 V HN 0.509 nan 8.190 nan 0.000 0.433 126 S N 2.337 118.037 115.700 0.000 0.000 2.774 126 S HA 0.655 5.125 4.470 -0.000 0.000 0.297 126 S C -0.455 174.145 174.600 0.000 0.000 1.143 126 S CA -0.669 57.531 58.200 0.000 0.000 1.090 126 S CB 0.804 64.004 63.200 -0.000 0.000 1.019 126 S HN 0.868 nan 8.310 nan 0.000 0.482 127 K N 0.000 120.400 120.400 0.000 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K CA 0.000 56.287 56.287 0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543