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 1ezv_1_F 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 0.000 175.908 176.000 -0.153 0.000 1.003 3 Q CA 0.000 55.739 55.803 -0.108 0.000 1.022 3 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 4 S N 2.220 117.864 115.700 -0.093 0.000 2.585 4 S HA 0.310 4.780 4.470 0.000 0.000 0.273 4 S C 0.563 175.104 174.600 -0.097 0.000 1.339 4 S CA -0.398 57.774 58.200 -0.047 0.000 1.028 4 S CB 0.307 63.519 63.200 0.020 0.000 0.906 4 S HN 0.562 nan 8.310 nan 0.000 0.528 5 F N 0.982 120.940 119.950 0.013 0.000 2.365 5 F HA 0.000 4.527 4.527 0.000 0.000 0.300 5 F C 2.771 178.575 175.800 0.006 0.000 1.090 5 F CA 1.187 59.196 58.000 0.015 0.000 1.408 5 F CB -0.810 38.202 39.000 0.020 0.000 1.060 5 F HN 0.617 nan 8.300 nan 0.000 0.534 6 T N -1.445 113.205 114.554 0.160 0.000 2.746 6 T HA -0.222 4.128 4.350 0.000 0.000 0.267 6 T C 2.300 177.028 174.700 0.047 0.000 1.039 6 T CA 1.695 63.848 62.100 0.088 0.000 1.142 6 T CB -0.412 68.492 68.868 0.060 0.000 0.866 6 T HN 0.275 nan 8.240 nan 0.000 0.444 7 S N 0.442 116.151 115.700 0.017 0.000 2.387 7 S HA 0.033 4.503 4.470 0.000 0.000 0.226 7 S C 2.050 176.635 174.600 -0.026 0.000 1.026 7 S CA 0.530 58.721 58.200 -0.015 0.000 0.972 7 S CB -0.428 62.750 63.200 -0.038 0.000 0.814 7 S HN 0.471 nan 8.310 nan 0.000 0.477 8 I N 1.699 122.245 120.570 -0.040 0.000 2.286 8 I HA -0.114 4.056 4.170 0.000 0.000 0.248 8 I C 2.792 178.914 176.117 0.010 0.000 1.115 8 I CA 1.085 62.358 61.300 -0.046 0.000 1.392 8 I CB -0.436 37.502 38.000 -0.102 0.000 1.065 8 I HN 0.396 nan 8.210 nan 0.000 0.418 9 A N 0.608 123.459 122.820 0.051 0.000 1.898 9 A HA -0.199 4.121 4.320 0.000 0.000 0.216 9 A C 2.426 180.037 177.584 0.045 0.000 1.181 9 A CA 1.329 53.402 52.037 0.060 0.000 0.620 9 A CB -0.552 18.494 19.000 0.078 0.000 0.819 9 A HN 0.292 nan 8.150 nan 0.000 0.442 10 R N -0.185 120.336 120.500 0.034 0.000 2.103 10 R HA -0.170 4.170 4.340 0.000 0.000 0.234 10 R C 2.000 178.326 176.300 0.044 0.000 1.132 10 R CA 2.252 58.372 56.100 0.033 0.000 0.925 10 R CB -0.529 29.776 30.300 0.007 0.000 0.842 10 R HN 0.535 nan 8.270 nan 0.000 0.430 11 I N -0.097 120.478 120.570 0.009 0.000 2.208 11 I HA -0.213 3.957 4.170 0.000 0.000 0.245 11 I C 2.513 178.667 176.117 0.062 0.000 1.097 11 I CA 1.609 62.912 61.300 0.006 0.000 1.363 11 I CB -0.613 37.365 38.000 -0.037 0.000 1.051 11 I HN 0.457 nan 8.210 nan 0.000 0.413 12 G N 0.122 108.944 108.800 0.037 0.000 2.408 12 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 12 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 12 G C 1.293 176.225 174.900 0.053 0.000 1.150 12 G CA 0.802 45.922 45.100 0.032 0.000 0.776 12 G HN 0.275 nan 8.290 nan 0.000 0.542 13 D N -0.702 119.737 120.400 0.065 0.000 2.149 13 D HA -0.081 4.559 4.640 0.000 0.000 0.201 13 D C 1.872 178.213 176.300 0.068 0.000 0.972 13 D CA 0.468 54.500 54.000 0.055 0.000 0.835 13 D CB -0.283 40.547 40.800 0.050 0.000 0.966 13 D HN 0.393 nan 8.370 nan 0.000 0.476 14 Y N 1.441 121.734 120.300 -0.012 0.000 2.165 14 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 14 Y C 2.157 178.048 175.900 -0.015 0.000 1.155 14 Y CA 1.432 59.525 58.100 -0.013 0.000 1.164 14 Y CB -0.221 38.230 38.460 -0.015 0.000 0.978 14 Y HN -0.095 nan 8.280 nan 0.000 0.513 15 I N -0.955 119.701 120.570 0.143 0.000 2.315 15 I HA -0.260 3.910 4.170 0.000 0.000 0.248 15 I C 1.908 178.006 176.117 -0.032 0.000 1.117 15 I CA 0.673 62.004 61.300 0.053 0.000 1.404 15 I CB -0.313 37.731 38.000 0.074 0.000 1.071 15 I HN 0.234 nan 8.210 nan 0.000 0.419 16 L N 0.642 121.853 121.223 -0.019 0.000 2.217 16 L HA -0.123 4.217 4.340 0.000 0.000 0.211 16 L C 2.265 179.105 176.870 -0.051 0.000 1.107 16 L CA 1.739 56.563 54.840 -0.026 0.000 0.783 16 L CB -0.691 41.364 42.059 -0.008 0.000 0.919 16 L HN 0.123 nan 8.230 nan 0.000 0.442 17 K N -1.363 118.985 120.400 -0.086 0.000 2.078 17 K HA 0.057 4.377 4.320 0.000 0.000 0.203 17 K C 0.987 177.508 176.600 -0.131 0.000 1.043 17 K CA 0.538 56.764 56.287 -0.102 0.000 0.960 17 K CB -0.159 32.273 32.500 -0.113 0.000 0.761 17 K HN 0.175 nan 8.250 nan 0.000 0.448 18 S N 2.676 118.247 115.700 -0.214 0.000 2.506 18 S HA 0.069 4.539 4.470 0.000 0.000 0.291 18 S C -2.120 172.409 174.600 -0.118 0.000 1.230 18 S CA -1.316 56.762 58.200 -0.204 0.000 1.107 18 S CB 0.570 63.570 63.200 -0.333 0.000 0.942 18 S HN -0.046 nan 8.310 nan 0.000 0.502 19 P HA 0.023 nan 4.420 nan 0.000 0.237 19 P C 1.248 178.525 177.300 -0.040 0.000 1.178 19 P CA 0.112 63.181 63.100 -0.051 0.000 0.766 19 P CB 0.002 31.678 31.700 -0.041 0.000 0.876 20 V N -0.220 119.668 119.914 -0.045 0.000 2.229 20 V HA -0.197 3.923 4.120 0.000 0.000 0.243 20 V C 2.279 178.360 176.094 -0.022 0.000 1.042 20 V CA 1.596 63.879 62.300 -0.028 0.000 1.000 20 V CB -1.301 30.506 31.823 -0.025 0.000 0.637 20 V HN 0.030 nan 8.190 nan 0.000 0.446 21 L N 0.363 121.570 121.223 -0.027 0.000 2.072 21 L HA -0.063 4.277 4.340 0.000 0.000 0.205 21 L C 2.741 179.602 176.870 -0.016 0.000 1.079 21 L CA 2.139 56.973 54.840 -0.011 0.000 0.752 21 L CB -1.775 40.288 42.059 0.007 0.000 0.906 21 L HN 0.480 nan 8.230 nan 0.000 0.436 22 S N -0.302 115.381 115.700 -0.029 0.000 2.387 22 S HA -0.229 4.241 4.470 0.000 0.000 0.230 22 S C 1.947 176.538 174.600 -0.015 0.000 1.035 22 S CA 1.531 59.716 58.200 -0.024 0.000 1.014 22 S CB 0.015 63.195 63.200 -0.033 0.000 0.836 22 S HN 0.430 nan 8.310 nan 0.000 0.466 23 K N -0.190 120.201 120.400 -0.015 0.000 2.365 23 K HA 0.162 4.482 4.320 0.000 0.000 0.197 23 K C 1.789 178.386 176.600 -0.005 0.000 1.042 23 K CA 0.473 56.755 56.287 -0.009 0.000 0.987 23 K CB -0.068 32.426 32.500 -0.009 0.000 0.779 23 K HN 0.291 nan 8.250 nan 0.000 0.484 24 L N -0.052 121.167 121.223 -0.007 0.000 2.168 24 L HA -0.027 4.313 4.340 0.000 0.000 0.203 24 L C 1.733 178.600 176.870 -0.006 0.000 1.078 24 L CA 1.609 56.446 54.840 -0.004 0.000 0.780 24 L CB -0.102 41.955 42.059 -0.004 0.000 0.939 24 L HN 0.088 nan 8.230 nan 0.000 0.451 25 C N -2.262 117.033 119.300 -0.009 0.000 2.541 25 C HA 0.105 4.565 4.460 0.000 0.000 0.284 25 C C 2.622 177.604 174.990 -0.013 0.000 1.341 25 C CA 0.348 59.356 59.018 -0.016 0.000 1.732 25 C CB -0.185 27.544 27.740 -0.019 0.000 2.126 25 C HN 0.377 nan 8.230 nan 0.000 0.505 26 V N 2.422 122.332 119.914 -0.007 0.000 2.324 26 V HA -0.177 3.943 4.120 0.000 0.000 0.250 26 V C -0.311 175.790 176.094 0.011 0.000 1.060 26 V CA 2.405 64.705 62.300 0.000 0.000 1.042 26 V CB -1.776 30.048 31.823 0.003 0.000 0.650 26 V HN 0.404 nan 8.190 nan 0.000 0.450 27 P HA -0.100 nan 4.420 nan 0.000 0.215 27 P C 1.910 179.227 177.300 0.027 0.000 1.153 27 P CA 1.241 64.353 63.100 0.019 0.000 0.853 27 P CB -0.086 31.623 31.700 0.014 0.000 0.788 28 V N 0.373 120.298 119.914 0.017 0.000 2.295 28 V HA -0.277 3.843 4.120 0.000 0.000 0.246 28 V C 2.493 178.613 176.094 0.044 0.000 1.049 28 V CA 2.354 64.667 62.300 0.022 0.000 1.024 28 V CB -1.845 29.973 31.823 -0.007 0.000 0.648 28 V HN 0.105 nan 8.190 nan 0.000 0.447 29 A N -0.156 122.672 122.820 0.014 0.000 1.940 29 A HA -0.269 4.051 4.320 0.000 0.000 0.219 29 A C 2.141 179.795 177.584 0.117 0.000 1.176 29 A CA 2.150 54.205 52.037 0.030 0.000 0.631 29 A CB -0.843 18.147 19.000 -0.018 0.000 0.814 29 A HN 0.650 nan 8.150 nan 0.000 0.446 30 N N -1.079 117.668 118.700 0.078 0.000 2.166 30 N HA -0.214 4.526 4.740 0.000 0.000 0.186 30 N C 2.035 177.596 175.510 0.085 0.000 1.019 30 N CA 1.647 54.742 53.050 0.075 0.000 0.856 30 N CB -0.049 38.468 38.487 0.049 0.000 0.993 30 N HN 0.644 nan 8.380 nan 0.000 0.426 31 Q N 0.579 120.435 119.800 0.094 0.000 2.187 31 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 31 Q C 1.705 177.779 176.000 0.123 0.000 0.957 31 Q CA 1.010 56.863 55.803 0.083 0.000 0.857 31 Q CB -0.429 28.352 28.738 0.071 0.000 0.929 31 Q HN 0.361 nan 8.270 nan 0.000 0.453 32 F N 0.098 120.048 119.950 -0.000 0.000 2.134 32 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 32 F C 1.639 177.449 175.800 0.017 0.000 1.097 32 F CA 1.494 59.498 58.000 0.007 0.000 1.264 32 F CB -0.069 38.935 39.000 0.006 0.000 1.001 32 F HN 0.111 nan 8.300 nan 0.000 0.479 33 I N 0.460 121.134 120.570 0.173 0.000 2.315 33 I HA -0.312 3.858 4.170 0.000 0.000 0.248 33 I C 1.858 177.888 176.117 -0.144 0.000 1.117 33 I CA 1.044 62.373 61.300 0.049 0.000 1.404 33 I CB -0.577 37.507 38.000 0.141 0.000 1.071 33 I HN 0.240 nan 8.210 nan 0.000 0.419 34 N N 0.749 119.388 118.700 -0.101 0.000 2.216 34 N HA -0.058 4.682 4.740 0.000 0.000 0.183 34 N C 1.944 177.349 175.510 -0.174 0.000 1.017 34 N CA 1.107 54.072 53.050 -0.142 0.000 0.861 34 N CB -0.137 38.316 38.487 -0.058 0.000 0.986 34 N HN 0.339 nan 8.380 nan 0.000 0.428 35 L N 0.718 121.850 121.223 -0.151 0.000 2.156 35 L HA -0.010 4.330 4.340 0.000 0.000 0.208 35 L C 2.427 179.165 176.870 -0.219 0.000 1.095 35 L CA 0.547 55.292 54.840 -0.158 0.000 0.770 35 L CB -0.468 41.521 42.059 -0.117 0.000 0.914 35 L HN 0.071 nan 8.230 nan 0.000 0.439 36 A N 0.126 122.764 122.820 -0.303 0.000 1.892 36 A HA -0.142 4.178 4.320 0.000 0.000 0.218 36 A C 2.048 179.539 177.584 -0.154 0.000 1.188 36 A CA 2.084 53.975 52.037 -0.243 0.000 0.631 36 A CB -0.891 18.023 19.000 -0.144 0.000 0.822 36 A HN 0.567 nan 8.150 nan 0.000 0.447 37 G N -2.510 106.128 108.800 -0.269 0.000 2.175 37 G HA2 -0.382 3.578 3.960 0.000 0.000 0.244 37 G HA3 -0.382 3.578 3.960 0.000 0.000 0.244 37 G C 0.798 175.519 174.900 -0.298 0.000 0.982 37 G CA 0.918 45.837 45.100 -0.301 0.000 0.641 37 G HN 1.359 nan 8.290 nan 0.000 0.527 38 Y N 0.523 120.731 120.300 -0.153 0.000 2.403 38 Y HA 0.258 4.808 4.550 0.000 0.000 0.291 38 Y C 2.313 178.128 175.900 -0.141 0.000 1.143 38 Y CA 1.478 59.503 58.100 -0.124 0.000 1.257 38 Y CB -0.374 38.053 38.460 -0.055 0.000 0.984 38 Y HN 0.263 nan 8.280 nan 0.000 0.550 39 K N 0.841 120.927 120.400 -0.523 0.000 2.217 39 K HA -0.075 4.245 4.320 0.000 0.000 0.202 39 K C 1.666 178.023 176.600 -0.404 0.000 1.051 39 K CA 1.287 57.374 56.287 -0.334 0.000 0.952 39 K CB -0.090 32.184 32.500 -0.376 0.000 0.736 39 K HN 0.377 nan 8.250 nan 0.000 0.453 40 K N 0.199 120.172 120.400 -0.712 0.000 2.439 40 K HA -0.038 4.282 4.320 0.000 0.000 0.197 40 K C 1.170 177.480 176.600 -0.483 0.000 1.041 40 K CA 0.457 56.045 56.287 -1.165 0.000 0.970 40 K CB 0.209 31.978 32.500 -1.218 0.000 0.773 40 K HN -0.050 nan 8.250 nan 0.000 0.479 41 L N -0.672 120.402 121.223 -0.247 0.000 2.585 41 L HA 0.198 4.538 4.340 0.000 0.000 0.226 41 L C 1.031 177.872 176.870 -0.048 0.000 1.113 41 L CA 0.844 55.622 54.840 -0.104 0.000 0.876 41 L CB 0.130 42.138 42.059 -0.085 0.000 1.072 41 L HN 0.373 nan 8.230 nan 0.000 0.468 42 G N -0.477 108.311 108.800 -0.021 0.000 2.131 42 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 42 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 42 G C 0.135 175.064 174.900 0.049 0.000 0.990 42 G CA 0.050 45.173 45.100 0.039 0.000 0.671 42 G HN 0.227 nan 8.290 nan 0.000 0.521 43 L N -0.150 121.126 121.223 0.088 0.000 2.344 43 L HA 0.623 4.963 4.340 0.000 0.000 0.272 43 L C 0.722 177.757 176.870 0.275 0.000 1.035 43 L CA -0.945 53.975 54.840 0.133 0.000 0.807 43 L CB 1.357 43.473 42.059 0.096 0.000 1.237 43 L HN -0.003 nan 8.230 nan 0.000 0.442 44 K N 0.593 121.122 120.400 0.216 0.000 2.118 44 K HA 0.205 4.525 4.320 0.000 0.000 0.254 44 K C 0.483 177.130 176.600 0.078 0.000 0.961 44 K CA -0.642 55.818 56.287 0.289 0.000 0.876 44 K CB 1.592 34.282 32.500 0.316 0.000 1.077 44 K HN 0.353 nan 8.250 nan 0.000 0.440 45 F N 2.278 122.187 119.950 -0.067 0.000 2.120 45 F HA -0.258 4.269 4.527 0.000 0.000 0.300 45 F C 1.258 176.939 175.800 -0.199 0.000 1.095 45 F CA 1.987 59.745 58.000 -0.404 0.000 1.249 45 F CB 0.029 38.902 39.000 -0.211 0.000 0.995 45 F HN 0.626 nan 8.300 nan 0.000 0.480 46 D N 0.320 120.567 120.400 -0.255 0.000 2.263 46 D HA -0.149 4.491 4.640 0.000 0.000 0.208 46 D C 1.717 177.815 176.300 -0.336 0.000 0.971 46 D CA 1.223 54.979 54.000 -0.407 0.000 0.867 46 D CB -0.461 39.980 40.800 -0.599 0.000 0.929 46 D HN 0.396 nan 8.370 nan 0.000 0.492 47 D N -0.349 119.960 120.400 -0.152 0.000 2.264 47 D HA -0.089 4.551 4.640 0.000 0.000 0.208 47 D C 1.638 177.809 176.300 -0.215 0.000 0.966 47 D CA 0.321 54.270 54.000 -0.085 0.000 0.864 47 D CB 0.141 40.934 40.800 -0.013 0.000 0.933 47 D HN 0.200 nan 8.370 nan 0.000 0.499 48 L N 0.543 121.514 121.223 -0.420 0.000 2.509 48 L HA 0.152 4.492 4.340 0.000 0.000 0.222 48 L C 0.795 177.451 176.870 -0.355 0.000 1.123 48 L CA 0.042 54.628 54.840 -0.423 0.000 0.856 48 L CB -0.335 41.356 42.059 -0.612 0.000 0.985 48 L HN -0.057 nan 8.230 nan 0.000 0.456 49 I N 0.825 121.176 120.570 -0.366 0.000 2.668 49 I HA 0.009 4.179 4.170 0.000 0.000 0.285 49 I C 1.000 177.073 176.117 -0.072 0.000 1.168 49 I CA -0.217 60.984 61.300 -0.165 0.000 1.424 49 I CB 0.375 38.325 38.000 -0.083 0.000 1.377 49 I HN 0.086 nan 8.210 nan 0.000 0.560 50 A N 6.110 128.917 122.820 -0.021 0.000 2.548 50 A HA 0.014 4.334 4.320 0.000 0.000 0.247 50 A C 1.136 178.726 177.584 0.011 0.000 1.067 50 A CA -0.044 51.990 52.037 -0.004 0.000 0.757 50 A CB -0.110 18.895 19.000 0.009 0.000 0.996 50 A HN 0.925 nan 8.150 nan 0.000 0.504 51 E N 1.541 121.741 120.200 0.000 0.000 2.481 51 E HA 0.066 4.416 4.350 0.000 0.000 0.198 51 E C -0.366 176.239 176.600 0.007 0.000 1.027 51 E CA 0.128 56.529 56.400 0.001 0.000 0.900 51 E CB 0.083 29.778 29.700 -0.009 0.000 0.993 51 E HN 0.639 nan 8.360 nan 0.000 0.482 52 E N 2.933 123.139 120.200 0.010 0.000 2.261 52 E HA 0.147 4.497 4.350 0.000 0.000 0.308 52 E C -0.726 175.882 176.600 0.013 0.000 1.400 52 E CA -0.174 56.232 56.400 0.010 0.000 1.542 52 E CB -0.313 29.392 29.700 0.008 0.000 1.369 52 E HN 0.368 nan 8.360 nan 0.000 0.493 53 N N -1.311 117.398 118.700 0.016 0.000 2.823 53 N HA 0.210 4.950 4.740 0.000 0.000 0.251 53 N C -2.495 173.026 175.510 0.018 0.000 1.392 53 N CA -1.476 51.585 53.050 0.019 0.000 0.864 53 N CB 1.844 40.348 38.487 0.029 0.000 1.481 53 N HN -0.244 nan 8.380 nan 0.000 0.508 54 P HA -0.028 nan 4.420 nan 0.000 0.218 54 P C 1.615 178.925 177.300 0.018 0.000 1.149 54 P CA 0.685 63.794 63.100 0.015 0.000 0.817 54 P CB 0.364 32.073 31.700 0.015 0.000 0.785 55 I N -0.561 120.025 120.570 0.028 0.000 2.142 55 I HA -0.181 3.989 4.170 0.000 0.000 0.240 55 I C 2.417 178.545 176.117 0.019 0.000 1.078 55 I CA 1.508 62.827 61.300 0.033 0.000 1.343 55 I CB -1.378 36.657 38.000 0.058 0.000 1.046 55 I HN -0.015 nan 8.210 nan 0.000 0.405 56 M N -0.112 119.500 119.600 0.019 0.000 2.374 56 M HA -0.155 4.325 4.480 0.000 0.000 0.264 56 M C 2.087 178.379 176.300 -0.015 0.000 1.067 56 M CA 1.302 56.600 55.300 -0.004 0.000 1.103 56 M CB -0.801 31.802 32.600 0.006 0.000 1.402 56 M HN 0.286 nan 8.290 nan 0.000 0.444 57 Q N -0.887 118.909 119.800 -0.006 0.000 2.096 57 Q HA -0.015 4.325 4.340 0.000 0.000 0.197 57 Q C 2.045 178.035 176.000 -0.017 0.000 0.964 57 Q CA 1.423 57.219 55.803 -0.012 0.000 0.838 57 Q CB -0.745 27.991 28.738 -0.005 0.000 0.906 57 Q HN 0.425 nan 8.270 nan 0.000 0.444 58 T N 1.613 116.162 114.554 -0.007 0.000 2.684 58 T HA -0.173 4.177 4.350 0.000 0.000 0.267 58 T C 1.819 176.510 174.700 -0.015 0.000 1.036 58 T CA 1.712 63.809 62.100 -0.005 0.000 1.148 58 T CB -0.267 68.607 68.868 0.011 0.000 0.863 58 T HN 0.407 nan 8.240 nan 0.000 0.436 59 A N 1.086 123.898 122.820 -0.014 0.000 1.877 59 A HA 0.026 4.346 4.320 0.000 0.000 0.216 59 A C 2.314 179.830 177.584 -0.112 0.000 1.186 59 A CA 1.231 53.255 52.037 -0.021 0.000 0.620 59 A CB -0.868 18.123 19.000 -0.016 0.000 0.822 59 A HN 0.481 nan 8.150 nan 0.000 0.443 60 L N -1.236 119.933 121.223 -0.091 0.000 2.201 60 L HA -0.130 4.210 4.340 0.000 0.000 0.212 60 L C 2.748 179.545 176.870 -0.123 0.000 1.105 60 L CA 1.379 56.157 54.840 -0.104 0.000 0.775 60 L CB -0.391 41.633 42.059 -0.057 0.000 0.913 60 L HN 0.434 nan 8.230 nan 0.000 0.440 61 R N 0.223 120.666 120.500 -0.096 0.000 2.115 61 R HA -0.140 4.200 4.340 0.000 0.000 0.230 61 R C 2.193 178.420 176.300 -0.122 0.000 1.111 61 R CA 1.260 57.308 56.100 -0.086 0.000 0.976 61 R CB 0.075 30.345 30.300 -0.050 0.000 0.870 61 R HN 0.150 nan 8.270 nan 0.000 0.445 62 R N -0.332 120.068 120.500 -0.166 0.000 2.276 62 R HA 0.101 4.441 4.340 0.000 0.000 0.196 62 R C -0.139 175.895 176.300 -0.443 0.000 0.961 62 R CA -0.175 55.803 56.100 -0.202 0.000 1.024 62 R CB 0.092 30.344 30.300 -0.080 0.000 0.940 62 R HN 0.018 nan 8.270 nan 0.000 0.480 63 L N 2.861 123.761 121.223 -0.537 0.000 2.559 63 L HA 0.082 4.422 4.340 0.000 0.000 0.274 63 L C -1.993 174.688 176.870 -0.314 0.000 1.205 63 L CA -1.533 52.971 54.840 -0.561 0.000 0.907 63 L CB 0.185 42.043 42.059 -0.334 0.000 1.153 63 L HN 0.007 nan 8.230 nan 0.000 0.490 64 P HA -0.033 nan 4.420 nan 0.000 0.266 64 P C 0.423 177.594 177.300 -0.214 0.000 1.193 64 P CA -0.001 63.010 63.100 -0.148 0.000 0.770 64 P CB 0.553 32.218 31.700 -0.058 0.000 0.836 65 E N 1.003 121.055 120.200 -0.247 0.000 2.108 65 E HA -0.251 4.099 4.350 0.000 0.000 0.203 65 E C 1.228 177.476 176.600 -0.586 0.000 1.022 65 E CA 1.663 57.780 56.400 -0.472 0.000 0.823 65 E CB -0.039 29.460 29.700 -0.336 0.000 0.744 65 E HN 0.513 nan 8.360 nan 0.000 0.456 66 D N -0.077 120.174 120.400 -0.249 0.000 2.149 66 D HA -0.115 4.525 4.640 0.000 0.000 0.201 66 D C 1.798 178.040 176.300 -0.096 0.000 0.972 66 D CA 0.725 54.672 54.000 -0.090 0.000 0.835 66 D CB -0.030 40.764 40.800 -0.010 0.000 0.966 66 D HN 0.239 nan 8.370 nan 0.000 0.476 67 E N 0.619 120.733 120.200 -0.143 0.000 2.107 67 E HA -0.098 4.252 4.350 0.000 0.000 0.191 67 E C 2.030 178.523 176.600 -0.178 0.000 0.982 67 E CA 0.356 56.651 56.400 -0.175 0.000 0.809 67 E CB -0.095 29.508 29.700 -0.162 0.000 0.756 67 E HN 0.052 nan 8.360 nan 0.000 0.459 68 S N 0.084 115.654 115.700 -0.216 0.000 2.356 68 S HA -0.154 4.316 4.470 0.000 0.000 0.223 68 S C 1.949 176.508 174.600 -0.068 0.000 1.032 68 S CA 1.029 59.117 58.200 -0.188 0.000 1.005 68 S CB -0.311 62.709 63.200 -0.301 0.000 0.867 68 S HN 0.356 nan 8.310 nan 0.000 0.449 69 Y N 1.141 121.428 120.300 -0.021 0.000 2.293 69 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 69 Y C 2.753 178.668 175.900 0.025 0.000 1.137 69 Y CA 0.382 58.483 58.100 0.001 0.000 1.202 69 Y CB -0.346 38.108 38.460 -0.010 0.000 0.990 69 Y HN 0.397 nan 8.280 nan 0.000 0.537 70 A N 0.564 123.465 122.820 0.135 0.000 1.898 70 A HA -0.186 4.134 4.320 0.000 0.000 0.216 70 A C 2.185 179.812 177.584 0.072 0.000 1.181 70 A CA 1.439 53.533 52.037 0.096 0.000 0.620 70 A CB -0.665 18.332 19.000 -0.004 0.000 0.819 70 A HN 0.387 nan 8.150 nan 0.000 0.442 71 R N -0.303 120.191 120.500 -0.010 0.000 2.091 71 R HA -0.157 4.183 4.340 0.000 0.000 0.238 71 R C 2.274 178.609 176.300 0.058 0.000 1.136 71 R CA 1.514 57.618 56.100 0.008 0.000 0.959 71 R CB -0.394 29.921 30.300 0.025 0.000 0.856 71 R HN 0.457 nan 8.270 nan 0.000 0.437 72 A N -0.038 122.839 122.820 0.095 0.000 1.902 72 A HA -0.227 4.093 4.320 0.000 0.000 0.217 72 A C 2.000 179.658 177.584 0.124 0.000 1.181 72 A CA 1.377 53.482 52.037 0.113 0.000 0.623 72 A CB -0.868 18.221 19.000 0.149 0.000 0.818 72 A HN 0.605 nan 8.150 nan 0.000 0.443 73 Y N 0.562 120.890 120.300 0.047 0.000 2.200 73 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 73 Y C 2.472 178.392 175.900 0.035 0.000 1.137 73 Y CA 1.853 59.974 58.100 0.036 0.000 1.163 73 Y CB -0.344 38.133 38.460 0.029 0.000 0.988 73 Y HN 0.244 nan 8.280 nan 0.000 0.518 74 R N -0.157 120.264 120.500 -0.131 0.000 2.096 74 R HA -0.131 4.209 4.340 0.000 0.000 0.235 74 R C 2.296 178.496 176.300 -0.167 0.000 1.127 74 R CA 1.863 57.849 56.100 -0.190 0.000 0.968 74 R CB -0.453 29.825 30.300 -0.037 0.000 0.861 74 R HN 0.404 nan 8.270 nan 0.000 0.440 75 I N 0.548 121.069 120.570 -0.082 0.000 2.202 75 I HA -0.265 3.905 4.170 0.000 0.000 0.242 75 I C 2.257 178.378 176.117 0.007 0.000 1.091 75 I CA 1.300 62.571 61.300 -0.049 0.000 1.368 75 I CB -0.183 37.835 38.000 0.030 0.000 1.058 75 I HN 0.113 nan 8.210 nan 0.000 0.410 76 I N 0.240 120.813 120.570 0.004 0.000 2.226 76 I HA -0.282 3.888 4.170 0.000 0.000 0.245 76 I C 2.789 178.872 176.117 -0.057 0.000 1.100 76 I CA 1.144 62.464 61.300 0.032 0.000 1.374 76 I CB -0.463 37.550 38.000 0.022 0.000 1.057 76 I HN 0.218 nan 8.210 nan 0.000 0.413 77 R N 1.460 121.813 120.500 -0.246 0.000 2.096 77 R HA -0.166 4.174 4.340 0.000 0.000 0.235 77 R C 2.276 178.484 176.300 -0.152 0.000 1.127 77 R CA 1.591 57.530 56.100 -0.270 0.000 0.968 77 R CB -0.192 29.776 30.300 -0.553 0.000 0.861 77 R HN 0.357 nan 8.270 nan 0.000 0.440 78 A N 0.085 122.808 122.820 -0.162 0.000 1.902 78 A HA -0.176 4.144 4.320 0.000 0.000 0.217 78 A C 1.810 179.303 177.584 -0.152 0.000 1.181 78 A CA 1.572 53.512 52.037 -0.163 0.000 0.623 78 A CB -0.719 18.150 19.000 -0.218 0.000 0.818 78 A HN 0.530 nan 8.150 nan 0.000 0.443 79 H N -1.557 117.469 119.070 -0.073 0.000 2.353 79 H HA -0.127 4.429 4.556 0.000 0.000 0.300 79 H C 2.323 177.606 175.328 -0.074 0.000 1.090 79 H CA 1.782 57.792 56.048 -0.063 0.000 1.327 79 H CB 0.045 29.775 29.762 -0.053 0.000 1.383 79 H HN 0.558 nan 8.280 nan 0.000 0.508 80 Q N 0.327 120.155 119.800 0.047 0.000 2.084 80 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 80 Q C 2.039 178.005 176.000 -0.057 0.000 0.978 80 Q CA 2.232 58.026 55.803 -0.016 0.000 0.844 80 Q CB -0.280 28.445 28.738 -0.022 0.000 0.898 80 Q HN 0.392 nan 8.270 nan 0.000 0.426 81 T N 0.259 114.782 114.554 -0.052 0.000 2.777 81 T HA -0.130 4.220 4.350 0.000 0.000 0.266 81 T C 1.491 176.151 174.700 -0.067 0.000 1.040 81 T CA 1.263 63.333 62.100 -0.050 0.000 1.141 81 T CB -0.356 68.501 68.868 -0.017 0.000 0.868 81 T HN 0.352 nan 8.240 nan 0.000 0.444 82 E N 1.892 122.053 120.200 -0.065 0.000 2.070 82 E HA -0.157 4.193 4.350 0.000 0.000 0.197 82 E C 1.991 178.482 176.600 -0.182 0.000 1.004 82 E CA 1.127 57.486 56.400 -0.069 0.000 0.805 82 E CB -0.555 29.120 29.700 -0.040 0.000 0.744 82 E HN 0.578 nan 8.360 nan 0.000 0.451 83 L N -0.576 120.540 121.223 -0.179 0.000 2.376 83 L HA 0.103 4.443 4.340 0.000 0.000 0.219 83 L C 1.902 178.495 176.870 -0.461 0.000 1.133 83 L CA 1.950 56.620 54.840 -0.283 0.000 0.816 83 L CB -1.207 40.776 42.059 -0.128 0.000 0.933 83 L HN 0.154 nan 8.230 nan 0.000 0.449 84 T N -4.869 109.469 114.554 -0.360 0.000 3.107 84 T HA 0.074 4.424 4.350 0.000 0.000 0.249 84 T C 0.463 175.023 174.700 -0.233 0.000 1.096 84 T CA 0.172 62.065 62.100 -0.345 0.000 1.012 84 T CB -0.785 67.855 68.868 -0.379 0.000 0.977 84 T HN 0.532 nan 8.240 nan 0.000 0.527 85 H N 0.771 119.886 119.070 0.074 0.000 2.741 85 H HA -0.128 4.428 4.556 0.000 0.000 0.305 85 H C -0.354 175.179 175.328 0.343 0.000 1.169 85 H CA 1.123 57.266 56.048 0.158 0.000 1.144 85 H CB -2.278 27.563 29.762 0.132 0.000 1.397 85 H HN 0.606 nan 8.280 nan 0.000 0.409 86 H N -0.974 118.123 119.070 0.045 0.000 2.754 86 H HA 0.697 5.253 4.556 0.000 0.000 0.352 86 H C 0.831 176.182 175.328 0.039 0.000 1.213 86 H CA -0.653 55.427 56.048 0.053 0.000 1.244 86 H CB 1.079 30.869 29.762 0.046 0.000 1.843 86 H HN 0.047 nan 8.280 nan 0.000 0.587 87 L N 0.525 121.859 121.223 0.186 0.000 2.331 87 L HA 0.398 4.738 4.340 0.000 0.000 0.268 87 L C -0.015 176.989 176.870 0.224 0.000 1.015 87 L CA -0.929 53.995 54.840 0.140 0.000 0.807 87 L CB 1.094 43.214 42.059 0.102 0.000 1.293 87 L HN 0.173 nan 8.230 nan 0.000 0.451 88 L N 1.089 122.461 121.223 0.249 0.000 2.473 88 L HA 0.207 4.547 4.340 0.000 0.000 0.268 88 L C -2.031 175.061 176.870 0.371 0.000 1.215 88 L CA -1.617 53.398 54.840 0.292 0.000 0.823 88 L CB -0.042 42.196 42.059 0.298 0.000 1.099 88 L HN 0.270 nan 8.230 nan 0.000 0.483 89 P HA -0.018 nan 4.420 nan 0.000 0.263 89 P C 0.063 177.263 177.300 -0.168 0.000 1.175 89 P CA 0.223 63.346 63.100 0.039 0.000 0.761 89 P CB 0.379 32.089 31.700 0.017 0.000 0.794 90 R N 3.018 123.193 120.500 -0.541 0.000 2.159 90 R HA -0.188 4.152 4.340 0.000 0.000 0.237 90 R C 1.405 177.200 176.300 -0.843 0.000 1.131 90 R CA 1.980 57.203 56.100 -1.462 0.000 0.982 90 R CB -0.853 28.691 30.300 -1.261 0.000 0.868 90 R HN 0.656 nan 8.270 nan 0.000 0.453 91 N N 0.632 119.102 118.700 -0.384 0.000 2.550 91 N HA -0.130 4.610 4.740 0.000 0.000 0.186 91 N C 1.045 176.515 175.510 -0.067 0.000 1.110 91 N CA 0.764 53.702 53.050 -0.186 0.000 0.912 91 N CB 0.048 38.466 38.487 -0.115 0.000 0.968 91 N HN 0.335 nan 8.380 nan 0.000 0.448 92 E N -1.047 119.141 120.200 -0.021 0.000 2.452 92 E HA 0.032 4.382 4.350 0.000 0.000 0.197 92 E C -0.340 176.416 176.600 0.260 0.000 1.022 92 E CA -0.430 56.042 56.400 0.121 0.000 0.890 92 E CB 0.162 29.950 29.700 0.146 0.000 0.918 92 E HN 0.313 nan 8.360 nan 0.000 0.496 93 W N 1.336 122.647 121.300 0.018 0.000 2.187 93 W HA -0.003 4.657 4.660 0.000 0.000 0.348 93 W C 0.691 177.222 176.519 0.020 0.000 1.282 93 W CA -0.796 56.555 57.345 0.010 0.000 1.271 93 W CB -0.000 29.455 29.460 -0.008 0.000 1.170 93 W HN -0.079 nan 8.180 nan 0.000 0.583 94 I N 2.947 123.662 120.570 0.242 0.000 2.471 94 I HA 0.004 4.174 4.170 0.000 0.000 0.286 94 I C 0.708 176.921 176.117 0.159 0.000 1.079 94 I CA -0.690 60.711 61.300 0.168 0.000 1.398 94 I CB -0.292 37.796 38.000 0.146 0.000 1.403 94 I HN 0.195 nan 8.210 nan 0.000 0.530 95 K N 4.229 124.711 120.400 0.136 0.000 2.098 95 K HA 0.402 4.722 4.320 0.000 0.000 0.257 95 K C 1.031 177.693 176.600 0.102 0.000 0.999 95 K CA -0.385 55.970 56.287 0.114 0.000 0.924 95 K CB 1.185 33.739 32.500 0.090 0.000 1.028 95 K HN 0.659 nan 8.250 nan 0.000 0.466 96 A N 2.069 124.941 122.820 0.087 0.000 1.978 96 A HA -0.224 4.096 4.320 0.000 0.000 0.220 96 A C 1.815 179.452 177.584 0.090 0.000 1.170 96 A CA 1.518 53.606 52.037 0.085 0.000 0.636 96 A CB -0.371 18.670 19.000 0.068 0.000 0.810 96 A HN 0.772 nan 8.150 nan 0.000 0.448 97 Q N -0.021 119.827 119.800 0.079 0.000 2.167 97 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 97 Q C 1.691 177.743 176.000 0.087 0.000 0.970 97 Q CA 1.695 57.542 55.803 0.074 0.000 0.855 97 Q CB -0.208 28.566 28.738 0.059 0.000 0.911 97 Q HN 0.817 nan 8.270 nan 0.000 0.438 98 E N 0.399 120.658 120.200 0.098 0.000 2.230 98 E HA -0.081 4.269 4.350 0.000 0.000 0.192 98 E C 0.214 176.903 176.600 0.149 0.000 0.987 98 E CA 0.407 56.873 56.400 0.110 0.000 0.841 98 E CB 0.096 29.858 29.700 0.105 0.000 0.783 98 E HN 0.195 nan 8.360 nan 0.000 0.481 99 D N 1.697 122.196 120.400 0.166 0.000 2.745 99 D HA 0.016 4.656 4.640 0.000 0.000 0.229 99 D C -0.847 175.584 176.300 0.218 0.000 1.088 99 D CA 0.048 54.183 54.000 0.225 0.000 1.054 99 D CB -0.237 40.708 40.800 0.242 0.000 1.132 99 D HN -0.209 nan 8.370 nan 0.000 0.464 100 V N 2.999 123.045 119.914 0.219 0.000 2.686 100 V HA 0.279 4.399 4.120 0.000 0.000 0.295 100 V C -1.659 174.567 176.094 0.220 0.000 1.057 100 V CA -1.407 61.010 62.300 0.195 0.000 1.012 100 V CB 1.602 33.533 31.823 0.180 0.000 1.006 100 V HN 0.314 nan 8.190 nan 0.000 0.477 101 P HA 0.066 nan 4.420 nan 0.000 0.237 101 P C 0.110 177.424 177.300 0.024 0.000 1.788 101 P CA -0.093 63.043 63.100 0.060 0.000 1.061 101 P CB -0.406 31.323 31.700 0.048 0.000 1.967 102 Y N 0.750 121.097 120.300 0.077 0.000 2.373 102 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 102 Y C 1.519 177.506 175.900 0.145 0.000 1.129 102 Y CA 0.591 58.747 58.100 0.093 0.000 1.226 102 Y CB -0.747 37.764 38.460 0.086 0.000 1.000 102 Y HN 0.074 nan 8.280 nan 0.000 0.549 103 L N -0.339 120.560 121.223 -0.539 0.000 2.463 103 L HA 0.163 4.503 4.340 0.000 0.000 0.219 103 L C 1.939 178.718 176.870 -0.152 0.000 1.088 103 L CA 0.542 55.228 54.840 -0.256 0.000 0.849 103 L CB -0.694 41.035 42.059 -0.549 0.000 1.012 103 L HN 0.364 nan 8.230 nan 0.000 0.468 104 L N 1.405 122.484 121.223 -0.239 0.000 2.021 104 L HA -0.123 4.217 4.340 0.000 0.000 0.215 104 L C -0.620 176.141 176.870 -0.182 0.000 1.074 104 L CA 2.349 57.041 54.840 -0.247 0.000 0.760 104 L CB -1.655 40.318 42.059 -0.143 0.000 0.889 104 L HN 0.215 nan 8.230 nan 0.000 0.433 105 P HA -0.196 nan 4.420 nan 0.000 0.217 105 P C 1.381 178.498 177.300 -0.305 0.000 1.150 105 P CA 1.678 64.616 63.100 -0.270 0.000 0.832 105 P CB -0.233 31.241 31.700 -0.376 0.000 0.787 106 Y N -0.149 120.102 120.300 -0.082 0.000 2.242 106 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 106 Y C 2.687 178.532 175.900 -0.091 0.000 1.137 106 Y CA 0.727 58.783 58.100 -0.072 0.000 1.181 106 Y CB -1.229 37.191 38.460 -0.067 0.000 0.989 106 Y HN -0.178 nan 8.280 nan 0.000 0.527 107 I N -0.359 120.202 120.570 -0.015 0.000 2.142 107 I HA -0.314 3.856 4.170 0.000 0.000 0.240 107 I C 2.156 178.249 176.117 -0.040 0.000 1.078 107 I CA 1.390 62.634 61.300 -0.092 0.000 1.343 107 I CB -0.542 37.251 38.000 -0.345 0.000 1.046 107 I HN 0.209 nan 8.210 nan 0.000 0.405 108 L N 0.404 121.594 121.223 -0.055 0.000 2.046 108 L HA -0.246 4.094 4.340 0.000 0.000 0.208 108 L C 2.649 179.516 176.870 -0.004 0.000 1.077 108 L CA 1.531 56.367 54.840 -0.006 0.000 0.747 108 L CB -0.558 41.491 42.059 -0.018 0.000 0.896 108 L HN 0.334 nan 8.230 nan 0.000 0.432 109 E N 0.295 120.480 120.200 -0.024 0.000 2.051 109 E HA -0.263 4.087 4.350 0.000 0.000 0.192 109 E C 2.199 178.807 176.600 0.013 0.000 0.991 109 E CA 1.318 57.711 56.400 -0.011 0.000 0.799 109 E CB -0.028 29.657 29.700 -0.024 0.000 0.748 109 E HN 0.457 nan 8.360 nan 0.000 0.449 110 A N 0.896 123.731 122.820 0.026 0.000 1.933 110 A HA -0.205 4.115 4.320 0.000 0.000 0.218 110 A C 1.929 179.532 177.584 0.031 0.000 1.175 110 A CA 1.583 53.639 52.037 0.031 0.000 0.628 110 A CB -0.480 18.541 19.000 0.035 0.000 0.814 110 A HN 0.344 nan 8.150 nan 0.000 0.444 111 E N -0.300 119.922 120.200 0.038 0.000 2.110 111 E HA -0.106 4.244 4.350 0.000 0.000 0.193 111 E C 2.311 178.930 176.600 0.033 0.000 0.988 111 E CA 0.891 57.319 56.400 0.045 0.000 0.804 111 E CB -0.250 29.492 29.700 0.069 0.000 0.745 111 E HN 0.632 nan 8.360 nan 0.000 0.458 112 A N 1.479 124.315 122.820 0.026 0.000 1.873 112 A HA -0.085 4.235 4.320 0.000 0.000 0.215 112 A C 2.404 179.997 177.584 0.016 0.000 1.186 112 A CA 1.575 53.623 52.037 0.018 0.000 0.616 112 A CB -0.651 18.356 19.000 0.012 0.000 0.823 112 A HN 0.291 nan 8.150 nan 0.000 0.442 113 A N -0.029 122.801 122.820 0.016 0.000 1.908 113 A HA 0.091 4.411 4.320 0.000 0.000 0.218 113 A C 2.513 180.106 177.584 0.015 0.000 1.181 113 A CA 2.352 54.398 52.037 0.015 0.000 0.627 113 A CB -1.058 17.952 19.000 0.017 0.000 0.818 113 A HN 1.077 nan 8.150 nan 0.000 0.445 114 A N -0.400 122.431 122.820 0.019 0.000 1.898 114 A HA -0.134 4.186 4.320 0.000 0.000 0.216 114 A C 2.077 179.671 177.584 0.016 0.000 1.181 114 A CA 2.336 54.384 52.037 0.018 0.000 0.620 114 A CB -0.406 18.608 19.000 0.023 0.000 0.819 114 A HN 0.432 nan 8.150 nan 0.000 0.442 115 K N 0.397 120.807 120.400 0.017 0.000 2.097 115 K HA -0.157 4.163 4.320 0.000 0.000 0.206 115 K C 1.914 178.520 176.600 0.011 0.000 1.049 115 K CA 2.016 58.311 56.287 0.014 0.000 0.933 115 K CB -0.342 32.167 32.500 0.015 0.000 0.717 115 K HN 0.623 nan 8.250 nan 0.000 0.442 116 E N 0.249 120.455 120.200 0.010 0.000 2.077 116 E HA -0.223 4.127 4.350 0.000 0.000 0.193 116 E C 1.902 178.506 176.600 0.008 0.000 0.989 116 E CA 1.216 57.621 56.400 0.008 0.000 0.800 116 E CB -0.071 29.633 29.700 0.008 0.000 0.746 116 E HN 0.276 nan 8.360 nan 0.000 0.452 117 K N 0.472 120.877 120.400 0.009 0.000 2.057 117 K HA -0.227 4.093 4.320 0.000 0.000 0.207 117 K C 1.786 178.390 176.600 0.007 0.000 1.049 117 K CA 1.923 58.214 56.287 0.008 0.000 0.931 117 K CB -0.161 32.344 32.500 0.009 0.000 0.714 117 K HN 0.075 nan 8.250 nan 0.000 0.440 118 D N 0.248 120.653 120.400 0.008 0.000 2.144 118 D HA -0.141 4.499 4.640 0.000 0.000 0.200 118 D C 1.661 177.964 176.300 0.005 0.000 0.978 118 D CA 1.220 55.224 54.000 0.006 0.000 0.833 118 D CB 0.237 41.041 40.800 0.007 0.000 0.961 118 D HN 0.286 nan 8.370 nan 0.000 0.470 119 E N -0.648 119.555 120.200 0.005 0.000 2.047 119 E HA -0.077 4.273 4.350 0.000 0.000 0.191 119 E C 2.155 178.758 176.600 0.004 0.000 0.987 119 E CA 0.649 57.051 56.400 0.004 0.000 0.799 119 E CB 0.038 29.741 29.700 0.004 0.000 0.752 119 E HN 0.323 nan 8.360 nan 0.000 0.449 120 L N 0.874 122.099 121.223 0.004 0.000 2.156 120 L HA -0.150 4.190 4.340 0.000 0.000 0.208 120 L C 1.627 178.499 176.870 0.003 0.000 1.095 120 L CA 0.641 55.483 54.840 0.004 0.000 0.770 120 L CB -0.188 41.873 42.059 0.004 0.000 0.914 120 L HN 0.081 nan 8.230 nan 0.000 0.439 121 D N 0.002 120.404 120.400 0.004 0.000 2.310 121 D HA -0.108 4.532 4.640 0.000 0.000 0.212 121 D C 1.230 177.531 176.300 0.003 0.000 0.965 121 D CA 0.919 54.921 54.000 0.003 0.000 0.879 121 D CB -0.054 40.748 40.800 0.004 0.000 0.921 121 D HN 0.328 nan 8.370 nan 0.000 0.510 122 N N 0.417 119.118 118.700 0.003 0.000 2.197 122 N HA 0.103 4.843 4.740 0.000 0.000 0.228 122 N C 0.348 175.859 175.510 0.002 0.000 1.212 122 N CA -0.127 52.924 53.050 0.002 0.000 0.883 122 N CB 1.250 39.738 38.487 0.002 0.000 1.107 122 N HN 0.307 nan 8.380 nan 0.000 0.519 123 I N -0.340 120.231 120.570 0.002 0.000 2.683 123 I HA 0.103 4.273 4.170 0.000 0.000 0.286 123 I C 0.277 176.395 176.117 0.001 0.000 1.175 123 I CA 0.123 61.423 61.300 0.002 0.000 1.429 123 I CB 0.477 38.478 38.000 0.002 0.000 1.371 123 I HN -0.194 nan 8.210 nan 0.000 0.569 124 E N 5.022 125.222 120.200 0.001 0.000 2.314 124 E HA 0.554 4.904 4.350 0.000 0.000 0.262 124 E C -0.666 175.934 176.600 0.001 0.000 1.093 124 E CA -0.854 55.547 56.400 0.001 0.000 0.908 124 E CB 2.080 31.780 29.700 0.000 0.000 1.091 124 E HN 0.639 nan 8.360 nan 0.000 0.425 125 V N -1.463 118.452 119.914 0.001 0.000 2.656 125 V HA 0.630 4.750 4.120 0.000 0.000 0.307 125 V C -0.497 175.598 176.094 0.000 0.000 1.051 125 V CA -0.796 61.505 62.300 0.001 0.000 0.893 125 V CB 1.832 33.655 31.823 0.001 0.000 0.999 125 V HN 0.471 nan 8.190 nan 0.000 0.426 126 S N 2.421 118.121 115.700 0.000 0.000 2.502 126 S HA 0.766 5.236 4.470 0.000 0.000 0.304 126 S C -0.449 174.152 174.600 0.000 0.000 1.097 126 S CA -0.657 57.543 58.200 0.000 0.000 1.045 126 S CB 1.382 64.582 63.200 0.000 0.000 1.019 126 S HN 0.882 nan 8.310 nan 0.000 0.481 127 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