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 2gkm_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FFVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 2 G C 0.000 174.941 174.900 0.068 0.000 0.946 2 G CA 0.000 45.142 45.100 0.071 0.000 0.502 3 L N 0.010 121.277 121.223 0.074 0.000 2.079 3 L HA 0.064 4.373 4.340 -0.051 0.000 0.210 3 L C 2.550 179.443 176.870 0.039 0.000 1.081 3 L CA 2.581 57.457 54.840 0.061 0.000 0.752 3 L CB -0.721 41.366 42.059 0.046 0.000 0.896 3 L HN 0.575 nan 8.230 nan 0.000 0.433 4 L N -0.982 120.259 121.223 0.030 0.000 2.012 4 L HA -0.200 4.109 4.340 -0.051 0.000 0.210 4 L C 2.499 179.382 176.870 0.020 0.000 1.073 4 L CA 2.222 57.075 54.840 0.021 0.000 0.748 4 L CB -0.843 41.227 42.059 0.017 0.000 0.891 4 L HN 0.322 nan 8.230 nan 0.000 0.431 5 S N -0.616 115.098 115.700 0.022 0.000 2.383 5 S HA -0.130 4.310 4.470 -0.051 0.000 0.227 5 S C 1.961 176.572 174.600 0.018 0.000 1.026 5 S CA 1.171 59.381 58.200 0.018 0.000 0.981 5 S CB -0.323 62.887 63.200 0.017 0.000 0.818 5 S HN 0.445 nan 8.310 nan 0.000 0.472 6 R N 0.771 121.286 120.500 0.025 0.000 2.081 6 R HA 0.055 4.364 4.340 -0.051 0.000 0.235 6 R C 2.181 178.493 176.300 0.020 0.000 1.131 6 R CA 0.969 57.083 56.100 0.024 0.000 0.960 6 R CB -0.523 29.799 30.300 0.036 0.000 0.856 6 R HN 0.355 nan 8.270 nan 0.000 0.436 7 L N 0.205 121.441 121.223 0.021 0.000 2.141 7 L HA -0.142 4.167 4.340 -0.051 0.000 0.209 7 L C 2.441 179.318 176.870 0.012 0.000 1.094 7 L CA 1.274 56.124 54.840 0.016 0.000 0.763 7 L CB -0.283 41.785 42.059 0.016 0.000 0.908 7 L HN 0.143 nan 8.230 nan 0.000 0.437 8 R N 0.096 120.603 120.500 0.012 0.000 2.148 8 R HA -0.117 4.192 4.340 -0.051 0.000 0.227 8 R C 1.787 178.092 176.300 0.008 0.000 1.103 8 R CA 0.890 56.996 56.100 0.009 0.000 0.983 8 R CB -0.051 30.254 30.300 0.008 0.000 0.874 8 R HN 0.309 nan 8.270 nan 0.000 0.451 9 K N 0.106 120.511 120.400 0.008 0.000 2.444 9 K HA 0.111 4.400 4.320 -0.051 0.000 0.193 9 K C 0.133 176.736 176.600 0.006 0.000 1.024 9 K CA -0.004 56.287 56.287 0.006 0.000 1.077 9 K CB 0.333 32.837 32.500 0.006 0.000 0.833 9 K HN 0.054 nan 8.250 nan 0.000 0.517 10 R N 1.216 121.720 120.500 0.007 0.000 3.776 10 R HA -0.146 4.163 4.340 -0.051 0.000 0.312 10 R C -1.111 175.193 176.300 0.007 0.000 1.181 10 R CA 0.574 56.678 56.100 0.007 0.000 0.836 10 R CB -1.736 28.567 30.300 0.005 0.000 1.324 10 R HN 0.392 nan 8.270 nan 0.000 0.501 11 E N 1.985 122.191 120.200 0.010 0.000 2.360 11 E HA 0.123 4.442 4.350 -0.051 0.000 0.269 11 E C -1.807 174.801 176.600 0.014 0.000 1.022 11 E CA -1.471 54.936 56.400 0.011 0.000 0.887 11 E CB 0.495 30.202 29.700 0.013 0.000 0.990 11 E HN 0.076 nan 8.360 nan 0.000 0.426 12 P HA 0.067 nan 4.420 nan 0.000 0.271 12 P C -0.224 177.089 177.300 0.021 0.000 1.218 12 P CA -0.002 63.106 63.100 0.014 0.000 0.780 12 P CB 0.656 32.362 31.700 0.010 0.000 0.901 13 I N 1.718 122.301 120.570 0.022 0.000 2.587 13 I HA -0.034 4.106 4.170 -0.051 0.000 0.284 13 I C 1.544 177.683 176.117 0.038 0.000 1.134 13 I CA 0.192 61.511 61.300 0.032 0.000 1.410 13 I CB 0.167 38.181 38.000 0.023 0.000 1.392 13 I HN 0.423 nan 8.210 nan 0.000 0.545 14 S N 6.190 121.927 115.700 0.062 0.000 2.614 14 S HA 0.320 4.759 4.470 -0.051 0.000 0.265 14 S C 1.185 175.832 174.600 0.077 0.000 1.303 14 S CA -0.699 57.545 58.200 0.073 0.000 1.000 14 S CB 1.214 64.477 63.200 0.105 0.000 0.935 14 S HN 0.532 nan 8.310 nan 0.000 0.551 15 I N 0.306 120.917 120.570 0.068 0.000 2.163 15 I HA -0.164 3.975 4.170 -0.051 0.000 0.243 15 I C 2.323 178.487 176.117 0.079 0.000 1.085 15 I CA 1.872 63.202 61.300 0.051 0.000 1.347 15 I CB -0.638 37.381 38.000 0.032 0.000 1.044 15 I HN 0.841 nan 8.210 nan 0.000 0.408 16 Y N 2.131 122.427 120.300 -0.007 0.000 2.040 16 Y HA -0.400 4.151 4.550 0.002 0.000 0.275 16 Y C 2.269 178.174 175.900 0.009 0.000 1.171 16 Y CA 2.213 60.317 58.100 0.006 0.000 1.123 16 Y CB -0.377 38.096 38.460 0.021 0.000 0.963 16 Y HN 0.183 nan 8.280 nan 0.000 0.493 17 D N -0.090 120.387 120.400 0.128 0.000 2.144 17 D HA -0.152 4.457 4.640 -0.051 0.000 0.200 17 D C 2.127 178.391 176.300 -0.059 0.000 0.978 17 D CA 1.305 55.304 54.000 -0.001 0.000 0.833 17 D CB -0.295 40.577 40.800 0.119 0.000 0.961 17 D HN 0.347 nan 8.370 nan 0.000 0.470 18 K N 0.648 121.035 120.400 -0.021 0.000 2.089 18 K HA -0.149 4.141 4.320 -0.051 0.000 0.210 18 K C 2.001 178.565 176.600 -0.061 0.000 1.048 18 K CA 1.270 57.538 56.287 -0.031 0.000 0.926 18 K CB -0.145 32.347 32.500 -0.014 0.000 0.714 18 K HN 0.299 nan 8.250 nan 0.000 0.448 19 I N -4.317 116.199 120.570 -0.090 0.000 3.812 19 I HA 0.319 4.459 4.170 -0.051 0.000 0.320 19 I C 0.742 176.780 176.117 -0.132 0.000 1.276 19 I CA 0.446 61.685 61.300 -0.101 0.000 1.164 19 I CB 0.579 38.519 38.000 -0.099 0.000 1.009 19 I HN 0.268 nan 8.210 nan 0.000 0.431 20 G N 0.690 109.391 108.800 -0.165 0.000 2.168 20 G HA2 0.036 3.965 3.960 -0.051 0.000 0.197 20 G HA3 0.036 3.965 3.960 -0.051 0.000 0.197 20 G C 0.742 175.483 174.900 -0.265 0.000 0.997 20 G CA -0.286 44.714 45.100 -0.167 0.000 0.658 20 G HN 1.362 nan 8.290 nan 0.000 0.513 21 G N -0.506 107.978 108.800 -0.527 0.000 2.601 21 G HA2 -0.156 3.774 3.960 -0.051 0.000 0.252 21 G HA3 -0.156 3.774 3.960 -0.051 0.000 0.252 21 G C 0.444 175.020 174.900 -0.541 0.000 1.294 21 G CA 1.151 45.638 45.100 -1.023 0.000 0.912 21 G HN 1.752 nan 8.290 nan 0.000 0.574 22 H N 0.546 119.458 119.070 -0.263 0.000 2.387 22 H HA 0.036 4.559 4.556 -0.056 0.000 0.299 22 H C 2.555 177.901 175.328 0.031 0.000 1.090 22 H CA 2.531 58.635 56.048 0.093 0.000 1.332 22 H CB 0.022 29.924 29.762 0.232 0.000 1.386 22 H HN 0.636 nan 8.280 nan 0.000 0.516 23 E N -0.332 119.907 120.200 0.064 0.000 2.106 23 E HA -0.130 4.190 4.350 -0.051 0.000 0.192 23 E C 2.361 178.937 176.600 -0.041 0.000 0.984 23 E CA 0.692 57.105 56.400 0.022 0.000 0.806 23 E CB -0.094 29.627 29.700 0.035 0.000 0.750 23 E HN 0.602 nan 8.360 nan 0.000 0.458 24 A N 1.184 123.957 122.820 -0.079 0.000 1.902 24 A HA -0.164 4.125 4.320 -0.051 0.000 0.217 24 A C 2.157 179.690 177.584 -0.084 0.000 1.181 24 A CA 1.036 53.022 52.037 -0.085 0.000 0.623 24 A CB -0.535 18.397 19.000 -0.114 0.000 0.818 24 A HN 0.135 nan 8.150 nan 0.000 0.443 25 I N -0.495 120.013 120.570 -0.103 0.000 2.252 25 I HA -0.253 3.886 4.170 -0.051 0.000 0.245 25 I C 2.446 178.536 176.117 -0.045 0.000 1.102 25 I CA 1.466 62.724 61.300 -0.070 0.000 1.385 25 I CB -0.488 37.501 38.000 -0.019 0.000 1.064 25 I HN 0.430 nan 8.210 nan 0.000 0.414 26 E N 0.420 120.560 120.200 -0.100 0.000 2.049 26 E HA -0.228 4.092 4.350 -0.051 0.000 0.198 26 E C 2.300 178.913 176.600 0.021 0.000 1.007 26 E CA 1.715 58.091 56.400 -0.040 0.000 0.809 26 E CB -0.171 29.502 29.700 -0.045 0.000 0.749 26 E HN 0.278 nan 8.360 nan 0.000 0.450 27 V N 0.671 120.586 119.914 0.002 0.000 2.343 27 V HA -0.223 3.867 4.120 -0.051 0.000 0.247 27 V C 2.298 178.407 176.094 0.024 0.000 1.051 27 V CA 1.320 63.628 62.300 0.014 0.000 1.036 27 V CB -0.289 31.531 31.823 -0.005 0.000 0.654 27 V HN 0.145 nan 8.190 nan 0.000 0.451 28 V N -0.403 119.511 119.914 -0.001 0.000 2.343 28 V HA -0.208 3.881 4.120 -0.051 0.000 0.247 28 V C 2.404 178.536 176.094 0.063 0.000 1.051 28 V CA 1.821 64.112 62.300 -0.015 0.000 1.036 28 V CB -0.325 31.438 31.823 -0.102 0.000 0.654 28 V HN 0.407 nan 8.190 nan 0.000 0.451 29 V N -0.327 119.661 119.914 0.122 0.000 2.358 29 V HA -0.179 3.910 4.120 -0.051 0.000 0.246 29 V C 2.603 178.922 176.094 0.375 0.000 1.047 29 V CA 1.668 64.157 62.300 0.315 0.000 1.035 29 V CB -0.574 31.473 31.823 0.375 0.000 0.658 29 V HN 0.548 nan 8.190 nan 0.000 0.452 30 E N 0.146 120.483 120.200 0.227 0.000 2.038 30 E HA -0.273 4.046 4.350 -0.051 0.000 0.195 30 E C 2.013 178.702 176.600 0.149 0.000 1.000 30 E CA 1.849 58.358 56.400 0.181 0.000 0.803 30 E CB -0.491 29.267 29.700 0.097 0.000 0.750 30 E HN 0.669 nan 8.360 nan 0.000 0.448 31 D N -0.085 120.380 120.400 0.108 0.000 2.144 31 D HA -0.163 4.447 4.640 -0.051 0.000 0.199 31 D C 1.817 178.157 176.300 0.067 0.000 0.984 31 D CA 0.556 54.595 54.000 0.064 0.000 0.834 31 D CB -0.257 40.567 40.800 0.041 0.000 0.955 31 D HN 0.072 nan 8.370 nan 0.000 0.465 32 F N 0.186 120.084 119.950 -0.086 0.000 2.091 32 F HA -0.187 4.312 4.527 -0.047 0.000 0.299 32 F C 1.773 177.403 175.800 -0.284 0.000 1.103 32 F CA 1.524 59.402 58.000 -0.204 0.000 1.228 32 F CB -0.853 37.987 39.000 -0.266 0.000 0.984 32 F HN 0.005 nan 8.300 nan 0.000 0.477 33 F N -0.743 119.018 119.950 -0.315 0.000 2.367 33 F HA -0.084 4.410 4.527 -0.054 0.000 0.298 33 F C 2.261 177.845 175.800 -0.361 0.000 1.094 33 F CA 0.814 58.509 58.000 -0.508 0.000 1.409 33 F CB -0.484 38.294 39.000 -0.370 0.000 1.064 33 F HN -0.205 nan 8.300 nan 0.000 0.528 34 V N 0.303 120.180 119.914 -0.062 0.000 2.332 34 V HA -0.318 3.771 4.120 -0.051 0.000 0.248 34 V C 2.285 178.271 176.094 -0.179 0.000 1.055 34 V CA 1.940 64.187 62.300 -0.087 0.000 1.038 34 V CB -0.539 31.255 31.823 -0.048 0.000 0.651 34 V HN 0.260 nan 8.190 nan 0.000 0.450 35 R N -0.688 119.652 120.500 -0.266 0.000 2.075 35 R HA -0.089 4.221 4.340 -0.051 0.000 0.232 35 R C 2.232 178.099 176.300 -0.721 0.000 1.126 35 R CA 1.267 57.093 56.100 -0.456 0.000 0.963 35 R CB -0.563 29.479 30.300 -0.430 0.000 0.858 35 R HN 0.380 nan 8.270 nan 0.000 0.435 36 V N 1.462 120.973 119.914 -0.672 0.000 2.295 36 V HA -0.206 3.883 4.120 -0.051 0.000 0.246 36 V C 2.187 178.126 176.094 -0.259 0.000 1.049 36 V CA 1.660 63.643 62.300 -0.528 0.000 1.024 36 V CB -0.349 31.038 31.823 -0.727 0.000 0.648 36 V HN 0.291 nan 8.190 nan 0.000 0.447 37 L N -0.006 121.085 121.223 -0.220 0.000 2.291 37 L HA -0.021 4.288 4.340 -0.051 0.000 0.214 37 L C 2.414 179.248 176.870 -0.060 0.000 1.120 37 L CA 1.064 55.846 54.840 -0.097 0.000 0.799 37 L CB -0.590 41.414 42.059 -0.093 0.000 0.925 37 L HN 0.352 nan 8.230 nan 0.000 0.446 38 A N -1.483 121.273 122.820 -0.105 0.000 2.208 38 A HA -0.080 4.209 4.320 -0.051 0.000 0.209 38 A C 0.751 178.316 177.584 -0.031 0.000 1.161 38 A CA 0.251 52.249 52.037 -0.065 0.000 0.782 38 A CB -0.228 18.722 19.000 -0.083 0.000 0.816 38 A HN 0.215 nan 8.150 nan 0.000 0.477 39 D N 0.310 120.691 120.400 -0.031 0.000 2.347 39 D HA 0.180 4.789 4.640 -0.051 0.000 0.235 39 D C -0.201 176.166 176.300 0.111 0.000 1.149 39 D CA -0.341 53.698 54.000 0.064 0.000 0.850 39 D CB 0.672 41.557 40.800 0.141 0.000 1.061 39 D HN 0.052 nan 8.370 nan 0.000 0.487 40 D N 2.516 122.978 120.400 0.104 0.000 2.265 40 D HA -0.165 4.444 4.640 -0.051 0.000 0.208 40 D C 1.391 177.783 176.300 0.152 0.000 0.977 40 D CA 1.005 55.069 54.000 0.107 0.000 0.871 40 D CB 0.286 41.136 40.800 0.084 0.000 0.925 40 D HN 0.624 nan 8.370 nan 0.000 0.485 41 Q N -0.701 119.222 119.800 0.206 0.000 2.435 41 Q HA 0.091 4.400 4.340 -0.051 0.000 0.207 41 Q C 1.762 177.989 176.000 0.379 0.000 0.956 41 Q CA 0.427 56.410 55.803 0.300 0.000 0.917 41 Q CB 0.597 29.542 28.738 0.344 0.000 0.997 41 Q HN 0.359 nan 8.270 nan 0.000 0.497 42 L N -1.081 120.339 121.223 0.328 0.000 2.730 42 L HA 0.044 4.353 4.340 -0.051 0.000 0.236 42 L C 2.295 179.459 176.870 0.489 0.000 1.061 42 L CA 0.442 55.540 54.840 0.430 0.000 0.898 42 L CB -0.002 42.265 42.059 0.347 0.000 1.270 42 L HN 0.085 nan 8.230 nan 0.000 0.500 43 S N 1.073 116.962 115.700 0.315 0.000 2.382 43 S HA -0.161 4.278 4.470 -0.051 0.000 0.228 43 S C 2.083 176.843 174.600 0.267 0.000 1.027 43 S CA 0.990 59.371 58.200 0.302 0.000 0.991 43 S CB -0.423 62.864 63.200 0.145 0.000 0.823 43 S HN 0.314 nan 8.310 nan 0.000 0.469 44 A N 0.951 123.832 122.820 0.101 0.000 2.019 44 A HA 0.134 4.423 4.320 -0.051 0.000 0.219 44 A C 1.815 179.317 177.584 -0.136 0.000 1.164 44 A CA 1.068 53.072 52.037 -0.055 0.000 0.644 44 A CB -1.113 17.782 19.000 -0.175 0.000 0.805 44 A HN 0.545 nan 8.150 nan 0.000 0.449 45 F N -1.413 118.469 119.950 -0.112 0.000 2.250 45 F HA -0.128 4.369 4.527 -0.049 0.000 0.301 45 F C 1.286 176.805 175.800 -0.468 0.000 1.077 45 F CA 1.134 58.922 58.000 -0.353 0.000 1.348 45 F CB -0.302 38.347 39.000 -0.584 0.000 1.040 45 F HN 0.256 nan 8.300 nan 0.000 0.509 46 F N -1.142 118.901 119.950 0.155 0.000 2.641 46 F HA 0.175 4.670 4.527 -0.053 0.000 0.302 46 F C 1.214 177.027 175.800 0.022 0.000 1.098 46 F CA -0.344 57.705 58.000 0.080 0.000 1.318 46 F CB -0.430 38.612 39.000 0.070 0.000 1.035 46 F HN -0.352 nan 8.300 nan 0.000 0.551 47 S N 0.737 116.500 115.700 0.105 0.000 2.571 47 S HA 0.344 4.784 4.470 -0.051 0.000 0.297 47 S C 1.261 175.881 174.600 0.032 0.000 1.234 47 S CA 0.966 59.195 58.200 0.048 0.000 1.120 47 S CB -0.244 62.955 63.200 -0.001 0.000 0.923 47 S HN 0.847 nan 8.310 nan 0.000 0.504 48 G N 3.613 112.433 108.800 0.034 0.000 2.213 48 G HA2 -0.238 3.691 3.960 -0.051 0.000 0.236 48 G HA3 -0.238 3.691 3.960 -0.051 0.000 0.236 48 G C 0.315 175.229 174.900 0.023 0.000 0.991 48 G CA 0.123 45.234 45.100 0.018 0.000 0.629 48 G HN 0.868 nan 8.290 nan 0.000 0.517 49 T N 1.649 116.234 114.554 0.051 0.000 2.934 49 T HA 0.275 4.594 4.350 -0.051 0.000 0.306 49 T C 0.560 175.267 174.700 0.011 0.000 1.042 49 T CA 0.453 62.585 62.100 0.053 0.000 1.145 49 T CB 0.776 69.734 68.868 0.149 0.000 0.982 49 T HN 0.424 nan 8.240 nan 0.000 0.544 50 N N 3.636 122.333 118.700 -0.006 0.000 2.406 50 N HA 0.005 4.714 4.740 -0.051 0.000 0.269 50 N C 1.079 176.547 175.510 -0.069 0.000 1.210 50 N CA -0.243 52.789 53.050 -0.030 0.000 0.966 50 N CB 0.242 38.717 38.487 -0.021 0.000 1.293 50 N HN 0.407 nan 8.380 nan 0.000 0.491 51 M N 1.340 120.875 119.600 -0.109 0.000 2.132 51 M HA -0.107 4.343 4.480 -0.051 0.000 0.263 51 M C 2.006 178.186 176.300 -0.200 0.000 1.065 51 M CA 0.911 56.076 55.300 -0.225 0.000 1.122 51 M CB -1.404 31.052 32.600 -0.241 0.000 1.365 51 M HN 0.515 nan 8.290 nan 0.000 0.411 52 S N 0.010 115.646 115.700 -0.108 0.000 2.359 52 S HA -0.169 4.271 4.470 -0.051 0.000 0.224 52 S C 2.147 176.723 174.600 -0.040 0.000 1.035 52 S CA 1.473 59.635 58.200 -0.062 0.000 1.018 52 S CB -0.105 63.076 63.200 -0.032 0.000 0.876 52 S HN 0.437 nan 8.310 nan 0.000 0.448 53 R N 0.033 120.512 120.500 -0.035 0.000 2.073 53 R HA -0.080 4.229 4.340 -0.051 0.000 0.234 53 R C 2.372 178.670 176.300 -0.004 0.000 1.134 53 R CA 1.643 57.738 56.100 -0.010 0.000 0.952 53 R CB -0.584 29.711 30.300 -0.008 0.000 0.850 53 R HN 0.442 nan 8.270 nan 0.000 0.433 54 L N 1.719 122.914 121.223 -0.046 0.000 2.012 54 L HA -0.185 4.124 4.340 -0.051 0.000 0.210 54 L C 1.850 178.722 176.870 0.003 0.000 1.073 54 L CA 1.947 56.767 54.840 -0.033 0.000 0.748 54 L CB -0.415 41.565 42.059 -0.131 0.000 0.891 54 L HN 0.082 nan 8.230 nan 0.000 0.431 55 K N -0.673 119.673 120.400 -0.091 0.000 2.103 55 K HA -0.113 4.176 4.320 -0.051 0.000 0.207 55 K C 2.001 178.692 176.600 0.152 0.000 1.048 55 K CA 1.254 57.579 56.287 0.064 0.000 0.930 55 K CB -0.746 31.752 32.500 -0.003 0.000 0.716 55 K HN 0.580 nan 8.250 nan 0.000 0.444 56 G N 1.666 110.528 108.800 0.103 0.000 2.418 56 G HA2 -0.231 3.698 3.960 -0.051 0.000 0.217 56 G HA3 -0.231 3.698 3.960 -0.051 0.000 0.217 56 G C 1.379 176.384 174.900 0.175 0.000 1.158 56 G CA 0.579 45.759 45.100 0.133 0.000 0.771 56 G HN 0.098 nan 8.290 nan 0.000 0.545 57 K N 0.209 120.709 120.400 0.167 0.000 2.148 57 K HA 0.012 4.301 4.320 -0.051 0.000 0.204 57 K C 2.576 179.351 176.600 0.292 0.000 1.050 57 K CA 0.618 57.049 56.287 0.240 0.000 0.942 57 K CB -0.242 32.381 32.500 0.204 0.000 0.724 57 K HN 0.289 nan 8.250 nan 0.000 0.446 58 Q N 0.572 120.504 119.800 0.218 0.000 2.079 58 Q HA -0.070 4.240 4.340 -0.051 0.000 0.200 58 Q C 2.296 178.397 176.000 0.168 0.000 0.974 58 Q CA 0.895 56.770 55.803 0.121 0.000 0.840 58 Q CB -0.326 28.614 28.738 0.336 0.000 0.898 58 Q HN 0.058 nan 8.270 nan 0.000 0.430 59 V N 1.569 121.638 119.914 0.258 0.000 2.287 59 V HA -0.267 3.822 4.120 -0.051 0.000 0.248 59 V C 2.195 178.445 176.094 0.259 0.000 1.053 59 V CA 1.905 64.343 62.300 0.229 0.000 1.027 59 V CB -0.500 31.380 31.823 0.096 0.000 0.646 59 V HN 0.388 nan 8.190 nan 0.000 0.447 60 E N -0.822 119.556 120.200 0.297 0.000 2.058 60 E HA -0.251 4.068 4.350 -0.051 0.000 0.194 60 E C 2.066 178.850 176.600 0.307 0.000 0.997 60 E CA 1.721 58.321 56.400 0.333 0.000 0.801 60 E CB -0.245 29.678 29.700 0.372 0.000 0.746 60 E HN 0.612 nan 8.360 nan 0.000 0.450 61 F N 0.581 120.594 119.950 0.106 0.000 2.075 61 F HA -0.204 4.311 4.527 -0.020 0.000 0.297 61 F C 1.953 177.660 175.800 -0.154 0.000 1.113 61 F CA 1.579 59.409 58.000 -0.284 0.000 1.218 61 F CB -0.371 38.216 39.000 -0.688 0.000 0.984 61 F HN -0.056 nan 8.300 nan 0.000 0.472 62 F N -0.001 120.036 119.950 0.145 0.000 2.171 62 F HA -0.175 4.318 4.527 -0.058 0.000 0.300 62 F C 2.561 178.353 175.800 -0.012 0.000 1.090 62 F CA 0.674 58.695 58.000 0.036 0.000 1.293 62 F CB -0.910 38.122 39.000 0.055 0.000 1.013 62 F HN 0.087 nan 8.300 nan 0.000 0.486 63 A N 0.306 123.276 122.820 0.250 0.000 1.877 63 A HA -0.156 4.133 4.320 -0.051 0.000 0.216 63 A C 2.371 179.960 177.584 0.008 0.000 1.186 63 A CA 1.818 54.002 52.037 0.245 0.000 0.620 63 A CB -1.261 17.929 19.000 0.316 0.000 0.822 63 A HN 0.327 nan 8.150 nan 0.000 0.443 64 A N -0.186 122.593 122.820 -0.069 0.000 1.877 64 A HA 0.153 4.443 4.320 -0.051 0.000 0.216 64 A C 2.505 179.968 177.584 -0.202 0.000 1.186 64 A CA 2.165 54.109 52.037 -0.155 0.000 0.620 64 A CB -1.068 17.850 19.000 -0.137 0.000 0.822 64 A HN 1.136 nan 8.150 nan 0.000 0.443 65 A N -0.579 122.053 122.820 -0.313 0.000 2.019 65 A HA 0.055 4.344 4.320 -0.051 0.000 0.219 65 A C 1.816 179.348 177.584 -0.087 0.000 1.164 65 A CA 1.291 53.168 52.037 -0.267 0.000 0.644 65 A CB -0.468 18.323 19.000 -0.348 0.000 0.805 65 A HN 0.468 nan 8.150 nan 0.000 0.449 66 L N -1.247 119.965 121.223 -0.018 0.000 2.629 66 L HA 0.261 4.570 4.340 -0.051 0.000 0.230 66 L C 1.436 178.337 176.870 0.051 0.000 1.151 66 L CA 0.450 55.317 54.840 0.045 0.000 0.924 66 L CB -0.184 41.940 42.059 0.107 0.000 1.137 66 L HN 0.560 nan 8.230 nan 0.000 0.457 67 G N -0.162 108.625 108.800 -0.022 0.000 2.141 67 G HA2 -0.212 3.718 3.960 -0.051 0.000 0.231 67 G HA3 -0.212 3.718 3.960 -0.051 0.000 0.231 67 G C 0.608 175.435 174.900 -0.121 0.000 0.984 67 G CA -0.247 44.828 45.100 -0.042 0.000 0.660 67 G HN 0.506 nan 8.290 nan 0.000 0.525 68 G N 0.347 108.974 108.800 -0.289 0.000 2.690 68 G HA2 0.466 4.395 3.960 -0.051 0.000 0.239 68 G HA3 0.466 4.395 3.960 -0.051 0.000 0.239 68 G C -0.063 174.564 174.900 -0.456 0.000 1.233 68 G CA 0.103 44.714 45.100 -0.815 0.000 0.847 68 G HN 0.223 nan 8.290 nan 0.000 0.588 69 P HA 0.074 nan 4.420 nan 0.000 0.227 69 P C 0.189 177.402 177.300 -0.145 0.000 1.161 69 P CA 0.761 63.737 63.100 -0.207 0.000 0.788 69 P CB 0.534 32.148 31.700 -0.143 0.000 0.822 70 E N 1.016 121.122 120.200 -0.157 0.000 2.204 70 E HA 0.386 4.705 4.350 -0.051 0.000 0.276 70 E C -2.240 174.334 176.600 -0.045 0.000 0.974 70 E CA -2.523 53.830 56.400 -0.079 0.000 0.815 70 E CB 0.352 30.017 29.700 -0.057 0.000 1.119 70 E HN 0.125 nan 8.360 nan 0.000 0.393 71 P HA 0.006 nan 4.420 nan 0.000 0.269 71 P C -0.555 176.790 177.300 0.075 0.000 1.215 71 P CA -0.159 62.951 63.100 0.016 0.000 0.780 71 P CB 0.158 31.860 31.700 0.004 0.000 0.898 72 Y N 1.630 121.916 120.300 -0.024 0.000 2.442 72 Y HA 0.204 4.714 4.550 -0.066 0.000 0.330 72 Y C 1.350 177.277 175.900 0.045 0.000 1.129 72 Y CA 0.562 58.678 58.100 0.026 0.000 1.365 72 Y CB 0.518 39.001 38.460 0.038 0.000 1.233 72 Y HN 0.457 nan 8.280 nan 0.000 0.529 73 T N 1.611 115.848 114.554 -0.528 0.000 3.044 73 T HA 0.399 4.719 4.350 -0.051 0.000 0.260 73 T C 0.790 175.123 174.700 -0.613 0.000 1.019 73 T CA 0.141 61.979 62.100 -0.436 0.000 0.921 73 T CB -0.396 68.355 68.868 -0.195 0.000 1.053 73 T HN 0.730 nan 8.240 nan 0.000 0.533 74 G N 1.281 109.295 108.800 -1.310 0.000 2.494 74 G HA2 0.619 4.548 3.960 -0.051 0.000 0.270 74 G HA3 0.619 4.548 3.960 -0.051 0.000 0.270 74 G C 0.024 174.735 174.900 -0.315 0.000 1.423 74 G CA -0.510 44.185 45.100 -0.676 0.000 1.055 74 G HN 0.645 nan 8.290 nan 0.000 0.536 75 A N -0.120 122.708 122.820 0.014 0.000 2.322 75 A HA 0.676 4.965 4.320 -0.051 0.000 0.269 75 A C -2.109 175.631 177.584 0.260 0.000 1.094 75 A CA -0.982 51.111 52.037 0.093 0.000 0.807 75 A CB 0.238 19.259 19.000 0.036 0.000 1.047 75 A HN 0.439 nan 8.150 nan 0.000 0.487 76 P HA 0.091 nan 4.420 nan 0.000 0.272 76 P C 1.030 178.413 177.300 0.139 0.000 1.230 76 P CA -0.399 62.837 63.100 0.226 0.000 0.788 76 P CB 0.308 32.102 31.700 0.156 0.000 0.949 77 M N 1.066 120.739 119.600 0.120 0.000 2.108 77 M HA -0.165 4.284 4.480 -0.051 0.000 0.261 77 M C 1.868 178.295 176.300 0.212 0.000 1.066 77 M CA 1.991 57.374 55.300 0.139 0.000 1.107 77 M CB -1.376 31.259 32.600 0.058 0.000 1.356 77 M HN 0.447 nan 8.290 nan 0.000 0.406 78 K N 0.278 120.753 120.400 0.126 0.000 2.009 78 K HA -0.232 4.058 4.320 -0.051 0.000 0.210 78 K C 2.155 178.805 176.600 0.084 0.000 1.049 78 K CA 1.787 58.134 56.287 0.100 0.000 0.929 78 K CB -0.205 32.334 32.500 0.065 0.000 0.714 78 K HN 0.357 nan 8.250 nan 0.000 0.440 79 Q N 0.244 120.079 119.800 0.059 0.000 2.061 79 Q HA -0.163 4.146 4.340 -0.051 0.000 0.204 79 Q C 2.040 178.036 176.000 -0.006 0.000 0.984 79 Q CA 1.838 57.658 55.803 0.029 0.000 0.846 79 Q CB -0.118 28.637 28.738 0.027 0.000 0.902 79 Q HN 0.303 nan 8.270 nan 0.000 0.421 80 V N 0.153 120.034 119.914 -0.055 0.000 2.515 80 V HA -0.217 3.872 4.120 -0.051 0.000 0.250 80 V C 1.037 176.966 176.094 -0.275 0.000 1.058 80 V CA 2.194 64.380 62.300 -0.191 0.000 1.064 80 V CB -0.326 31.331 31.823 -0.276 0.000 0.675 80 V HN 0.495 nan 8.190 nan 0.000 0.461 81 H N -1.238 117.827 119.070 -0.009 0.000 2.575 81 H HA 0.264 4.788 4.556 -0.053 0.000 0.267 81 H C 1.232 176.556 175.328 -0.007 0.000 0.966 81 H CA -0.168 55.867 56.048 -0.021 0.000 1.165 81 H CB 0.150 29.896 29.762 -0.026 0.000 1.433 81 H HN 0.466 nan 8.280 nan 0.000 0.544 82 Q N 0.478 120.328 119.800 0.085 0.000 2.315 82 Q HA 0.086 4.395 4.340 -0.051 0.000 0.289 82 Q C 0.883 176.912 176.000 0.048 0.000 1.044 82 Q CA 0.939 56.777 55.803 0.059 0.000 0.920 82 Q CB 0.297 29.059 28.738 0.039 0.000 1.214 82 Q HN 0.671 nan 8.270 nan 0.000 0.392 83 G N 3.221 112.052 108.800 0.052 0.000 2.155 83 G HA2 -0.325 3.604 3.960 -0.051 0.000 0.257 83 G HA3 -0.325 3.604 3.960 -0.051 0.000 0.257 83 G C 0.532 175.472 174.900 0.066 0.000 0.983 83 G CA 0.588 45.717 45.100 0.049 0.000 0.676 83 G HN 0.742 nan 8.290 nan 0.000 0.528 84 R N -0.174 120.381 120.500 0.092 0.000 2.334 84 R HA 0.384 4.693 4.340 -0.051 0.000 0.212 84 R C 1.948 178.383 176.300 0.226 0.000 0.897 84 R CA 0.508 56.699 56.100 0.152 0.000 1.056 84 R CB 0.310 30.694 30.300 0.138 0.000 1.046 84 R HN 1.214 nan 8.270 nan 0.000 0.513 85 G N 2.255 111.150 108.800 0.158 0.000 2.198 85 G HA2 -0.280 3.650 3.960 -0.051 0.000 0.260 85 G HA3 -0.280 3.650 3.960 -0.051 0.000 0.260 85 G C 0.148 175.189 174.900 0.234 0.000 1.025 85 G CA -0.018 45.190 45.100 0.179 0.000 0.769 85 G HN 0.244 nan 8.290 nan 0.000 0.507 86 I N 1.731 122.381 120.570 0.133 0.000 2.618 86 I HA 0.320 4.459 4.170 -0.051 0.000 0.284 86 I C 1.406 177.644 176.117 0.202 0.000 1.146 86 I CA 0.735 62.086 61.300 0.084 0.000 1.425 86 I CB 0.750 38.671 38.000 -0.131 0.000 1.383 86 I HN 0.358 nan 8.210 nan 0.000 0.562 87 T N 3.016 117.793 114.554 0.372 0.000 2.948 87 T HA 0.309 4.628 4.350 -0.051 0.000 0.285 87 T C 1.082 175.851 174.700 0.115 0.000 1.019 87 T CA -0.959 61.238 62.100 0.162 0.000 1.013 87 T CB 1.511 70.420 68.868 0.069 0.000 1.117 87 T HN 0.381 nan 8.240 nan 0.000 0.533 88 M N 0.363 119.999 119.600 0.060 0.000 2.144 88 M HA -0.098 4.351 4.480 -0.051 0.000 0.260 88 M C 2.071 178.433 176.300 0.102 0.000 1.067 88 M CA 1.921 57.259 55.300 0.063 0.000 1.095 88 M CB -1.776 30.832 32.600 0.015 0.000 1.365 88 M HN 1.028 nan 8.290 nan 0.000 0.406 89 H N 0.002 119.041 119.070 -0.052 0.000 2.290 89 H HA -0.185 4.341 4.556 -0.050 0.000 0.298 89 H C 1.969 177.263 175.328 -0.056 0.000 1.087 89 H CA 2.424 58.412 56.048 -0.099 0.000 1.291 89 H CB -0.162 29.474 29.762 -0.209 0.000 1.369 89 H HN 0.408 nan 8.280 nan 0.000 0.492 90 H N -1.038 118.021 119.070 -0.019 0.000 2.321 90 H HA -0.147 4.378 4.556 -0.052 0.000 0.300 90 H C 2.291 177.578 175.328 -0.068 0.000 1.087 90 H CA 1.435 57.429 56.048 -0.091 0.000 1.319 90 H CB -1.054 28.666 29.762 -0.070 0.000 1.379 90 H HN 0.440 nan 8.280 nan 0.000 0.501 91 F N 1.924 121.875 119.950 0.002 0.000 2.095 91 F HA -0.252 4.242 4.527 -0.055 0.000 0.298 91 F C 2.559 178.331 175.800 -0.047 0.000 1.104 91 F CA 1.516 59.495 58.000 -0.035 0.000 1.232 91 F CB -0.137 38.833 39.000 -0.050 0.000 0.987 91 F HN -0.032 nan 8.300 nan 0.000 0.475 92 S N 0.975 116.766 115.700 0.152 0.000 2.368 92 S HA -0.179 4.260 4.470 -0.051 0.000 0.225 92 S C 2.092 176.610 174.600 -0.136 0.000 1.030 92 S CA 1.501 59.722 58.200 0.035 0.000 0.999 92 S CB -0.591 62.633 63.200 0.040 0.000 0.844 92 S HN 0.380 nan 8.310 nan 0.000 0.459 93 L N 0.905 122.008 121.223 -0.201 0.000 2.046 93 L HA -0.097 4.212 4.340 -0.051 0.000 0.208 93 L C 2.367 179.068 176.870 -0.280 0.000 1.077 93 L CA 0.993 55.664 54.840 -0.282 0.000 0.747 93 L CB -0.749 41.171 42.059 -0.232 0.000 0.896 93 L HN 0.217 nan 8.230 nan 0.000 0.432 94 V N 0.061 119.896 119.914 -0.130 0.000 2.358 94 V HA -0.262 3.827 4.120 -0.051 0.000 0.246 94 V C 2.757 178.828 176.094 -0.038 0.000 1.047 94 V CA 1.750 64.052 62.300 0.004 0.000 1.035 94 V CB -0.738 31.065 31.823 -0.034 0.000 0.658 94 V HN 0.472 nan 8.190 nan 0.000 0.452 95 A N 0.463 123.121 122.820 -0.269 0.000 1.902 95 A HA -0.119 4.170 4.320 -0.051 0.000 0.217 95 A C 2.421 179.910 177.584 -0.159 0.000 1.181 95 A CA 1.992 53.877 52.037 -0.253 0.000 0.623 95 A CB -1.250 17.600 19.000 -0.250 0.000 0.818 95 A HN 0.532 nan 8.150 nan 0.000 0.443 96 G N -1.226 107.467 108.800 -0.178 0.000 2.440 96 G HA2 -0.279 3.650 3.960 -0.051 0.000 0.218 96 G HA3 -0.279 3.650 3.960 -0.051 0.000 0.218 96 G C 1.495 176.313 174.900 -0.136 0.000 1.154 96 G CA 1.179 46.166 45.100 -0.188 0.000 0.767 96 G HN 0.656 nan 8.290 nan 0.000 0.552 97 H N -0.378 118.695 119.070 0.005 0.000 2.389 97 H HA 0.012 4.537 4.556 -0.052 0.000 0.299 97 H C 2.493 177.885 175.328 0.108 0.000 1.081 97 H CA 1.135 57.218 56.048 0.058 0.000 1.345 97 H CB -0.478 29.311 29.762 0.045 0.000 1.393 97 H HN 0.301 nan 8.280 nan 0.000 0.520 98 L N 1.048 122.353 121.223 0.138 0.000 2.017 98 L HA -0.078 4.232 4.340 -0.051 0.000 0.208 98 L C 2.513 179.264 176.870 -0.197 0.000 1.073 98 L CA 1.893 56.578 54.840 -0.260 0.000 0.745 98 L CB -0.949 40.726 42.059 -0.639 0.000 0.894 98 L HN 0.169 nan 8.230 nan 0.000 0.432 99 A N -0.780 121.955 122.820 -0.142 0.000 1.908 99 A HA -0.228 4.061 4.320 -0.051 0.000 0.218 99 A C 1.995 179.540 177.584 -0.066 0.000 1.181 99 A CA 1.945 53.915 52.037 -0.111 0.000 0.627 99 A CB -0.866 18.080 19.000 -0.090 0.000 0.818 99 A HN 0.564 nan 8.150 nan 0.000 0.445 100 D N 0.051 120.438 120.400 -0.022 0.000 2.144 100 D HA -0.034 4.575 4.640 -0.051 0.000 0.200 100 D C 2.225 178.526 176.300 0.001 0.000 0.978 100 D CA 1.453 55.457 54.000 0.007 0.000 0.833 100 D CB -0.446 40.388 40.800 0.056 0.000 0.961 100 D HN 0.436 nan 8.370 nan 0.000 0.470 101 A N 0.756 123.579 122.820 0.006 0.000 1.902 101 A HA -0.109 4.181 4.320 -0.051 0.000 0.217 101 A C 2.393 179.945 177.584 -0.054 0.000 1.181 101 A CA 0.853 52.885 52.037 -0.008 0.000 0.623 101 A CB -0.786 18.226 19.000 0.019 0.000 0.818 101 A HN 0.185 nan 8.150 nan 0.000 0.443 102 L N -0.687 120.478 121.223 -0.098 0.000 2.083 102 L HA -0.170 4.140 4.340 -0.051 0.000 0.209 102 L C 2.798 179.626 176.870 -0.070 0.000 1.083 102 L CA 1.740 56.516 54.840 -0.106 0.000 0.752 102 L CB -0.848 41.125 42.059 -0.144 0.000 0.899 102 L HN 0.345 nan 8.230 nan 0.000 0.433 103 T N -0.153 114.368 114.554 -0.055 0.000 2.708 103 T HA -0.196 4.124 4.350 -0.051 0.000 0.266 103 T C 2.015 176.698 174.700 -0.030 0.000 1.037 103 T CA 1.406 63.483 62.100 -0.038 0.000 1.146 103 T CB -0.303 68.548 68.868 -0.029 0.000 0.865 103 T HN 0.452 nan 8.240 nan 0.000 0.435 104 A N 1.308 124.114 122.820 -0.023 0.000 1.978 104 A HA 0.157 4.446 4.320 -0.051 0.000 0.220 104 A C 2.408 179.979 177.584 -0.021 0.000 1.170 104 A CA 1.686 53.713 52.037 -0.017 0.000 0.636 104 A CB -0.807 18.188 19.000 -0.009 0.000 0.810 104 A HN 0.517 nan 8.150 nan 0.000 0.448 105 A N -1.811 120.991 122.820 -0.031 0.000 2.238 105 A HA 0.410 4.699 4.320 -0.051 0.000 0.208 105 A C 1.763 179.325 177.584 -0.036 0.000 1.177 105 A CA 1.154 53.170 52.037 -0.035 0.000 0.804 105 A CB -0.984 17.988 19.000 -0.047 0.000 0.823 105 A HN 1.891 nan 8.150 nan 0.000 0.482 106 G N -1.232 107.547 108.800 -0.034 0.000 2.143 106 G HA2 -0.207 3.722 3.960 -0.051 0.000 0.248 106 G HA3 -0.207 3.722 3.960 -0.051 0.000 0.248 106 G C 0.180 175.057 174.900 -0.038 0.000 0.991 106 G CA 0.138 45.219 45.100 -0.032 0.000 0.689 106 G HN 0.779 nan 8.290 nan 0.000 0.522 107 V N 1.745 121.630 119.914 -0.048 0.000 2.529 107 V HA 0.284 4.373 4.120 -0.051 0.000 0.292 107 V C -1.066 175.001 176.094 -0.045 0.000 1.028 107 V CA -0.884 61.385 62.300 -0.053 0.000 1.074 107 V CB 0.885 32.666 31.823 -0.070 0.000 0.958 107 V HN 0.185 nan 8.190 nan 0.000 0.481 108 P HA 0.037 nan 4.420 nan 0.000 0.265 108 P C 1.021 178.300 177.300 -0.034 0.000 1.193 108 P CA 0.246 63.327 63.100 -0.032 0.000 0.765 108 P CB 0.550 32.233 31.700 -0.027 0.000 0.823 109 S N 2.348 118.030 115.700 -0.030 0.000 2.380 109 S HA -0.301 4.139 4.470 -0.051 0.000 0.229 109 S C 1.402 175.984 174.600 -0.030 0.000 1.043 109 S CA 1.816 59.998 58.200 -0.030 0.000 1.038 109 S CB -1.022 62.163 63.200 -0.024 0.000 0.872 109 S HN 0.439 nan 8.310 nan 0.000 0.456 110 E N 1.186 121.371 120.200 -0.025 0.000 2.118 110 E HA -0.061 4.259 4.350 -0.051 0.000 0.195 110 E C 2.295 178.880 176.600 -0.026 0.000 0.992 110 E CA 1.805 58.192 56.400 -0.022 0.000 0.804 110 E CB -0.903 28.786 29.700 -0.018 0.000 0.741 110 E HN 0.684 nan 8.360 nan 0.000 0.458 111 T N 0.585 115.121 114.554 -0.031 0.000 2.904 111 T HA 0.013 4.332 4.350 -0.051 0.000 0.267 111 T C 1.900 176.572 174.700 -0.048 0.000 1.059 111 T CA 0.667 62.745 62.100 -0.036 0.000 1.137 111 T CB -0.156 68.689 68.868 -0.038 0.000 0.879 111 T HN 0.089 nan 8.240 nan 0.000 0.467 112 I N 1.435 121.972 120.570 -0.055 0.000 2.179 112 I HA -0.189 3.951 4.170 -0.051 0.000 0.242 112 I C 2.714 178.797 176.117 -0.058 0.000 1.088 112 I CA 1.122 62.380 61.300 -0.070 0.000 1.357 112 I CB -0.872 37.086 38.000 -0.070 0.000 1.051 112 I HN 0.220 nan 8.210 nan 0.000 0.409 113 T N 0.018 114.548 114.554 -0.041 0.000 2.665 113 T HA -0.276 4.043 4.350 -0.051 0.000 0.268 113 T C 1.808 176.493 174.700 -0.024 0.000 1.035 113 T CA 1.827 63.910 62.100 -0.029 0.000 1.151 113 T CB -0.313 68.542 68.868 -0.021 0.000 0.862 113 T HN 0.435 nan 8.240 nan 0.000 0.438 114 E N 0.375 120.560 120.200 -0.024 0.000 2.058 114 E HA -0.130 4.189 4.350 -0.051 0.000 0.194 114 E C 2.159 178.747 176.600 -0.020 0.000 0.997 114 E CA 1.114 57.503 56.400 -0.018 0.000 0.801 114 E CB -0.233 29.457 29.700 -0.017 0.000 0.746 114 E HN 0.501 nan 8.360 nan 0.000 0.450 115 I N 0.743 121.290 120.570 -0.039 0.000 2.226 115 I HA -0.291 3.848 4.170 -0.051 0.000 0.245 115 I C 2.352 178.446 176.117 -0.037 0.000 1.100 115 I CA 0.848 62.117 61.300 -0.052 0.000 1.374 115 I CB -0.178 37.758 38.000 -0.106 0.000 1.057 115 I HN 0.203 nan 8.210 nan 0.000 0.413 116 L N 0.350 121.548 121.223 -0.042 0.000 2.131 116 L HA -0.146 4.163 4.340 -0.051 0.000 0.210 116 L C 2.641 179.525 176.870 0.024 0.000 1.092 116 L CA 1.414 56.245 54.840 -0.014 0.000 0.759 116 L CB -1.117 40.929 42.059 -0.022 0.000 0.903 116 L HN 0.334 nan 8.230 nan 0.000 0.435 117 G N -0.466 108.343 108.800 0.014 0.000 2.432 117 G HA2 -0.169 3.761 3.960 -0.051 0.000 0.219 117 G HA3 -0.169 3.761 3.960 -0.051 0.000 0.219 117 G C 1.547 176.468 174.900 0.035 0.000 1.135 117 G CA 0.895 46.008 45.100 0.022 0.000 0.767 117 G HN 0.228 nan 8.290 nan 0.000 0.550 118 V N 1.162 121.098 119.914 0.037 0.000 2.488 118 V HA -0.038 4.051 4.120 -0.051 0.000 0.246 118 V C 2.661 178.818 176.094 0.105 0.000 1.046 118 V CA 0.790 63.122 62.300 0.054 0.000 1.053 118 V CB -0.194 31.653 31.823 0.040 0.000 0.679 118 V HN 0.231 nan 8.190 nan 0.000 0.458 119 I N 0.825 121.468 120.570 0.123 0.000 2.406 119 I HA -0.065 4.075 4.170 -0.051 0.000 0.249 119 I C 2.700 178.995 176.117 0.297 0.000 1.122 119 I CA 1.592 63.019 61.300 0.212 0.000 1.431 119 I CB -1.651 36.433 38.000 0.140 0.000 1.087 119 I HN 0.268 nan 8.210 nan 0.000 0.424 120 A N 1.766 124.717 122.820 0.219 0.000 1.908 120 A HA -0.118 4.172 4.320 -0.051 0.000 0.218 120 A C 0.074 177.694 177.584 0.060 0.000 1.181 120 A CA 1.585 53.755 52.037 0.222 0.000 0.627 120 A CB -2.033 17.043 19.000 0.127 0.000 0.818 120 A HN 0.298 nan 8.150 nan 0.000 0.445 121 P HA -0.077 nan 4.420 nan 0.000 0.225 121 P C 1.077 178.357 177.300 -0.033 0.000 1.148 121 P CA 0.631 63.725 63.100 -0.011 0.000 0.779 121 P CB -0.119 31.592 31.700 0.019 0.000 0.780 122 L N -1.401 119.849 121.223 0.046 0.000 2.376 122 L HA -0.050 4.260 4.340 -0.051 0.000 0.219 122 L C 2.293 179.078 176.870 -0.142 0.000 1.133 122 L CA 0.714 55.594 54.840 0.066 0.000 0.816 122 L CB -0.865 41.343 42.059 0.249 0.000 0.933 122 L HN -0.022 nan 8.230 nan 0.000 0.449 123 A N 0.327 122.793 122.820 -0.590 0.000 2.024 123 A HA -0.165 4.124 4.320 -0.051 0.000 0.220 123 A C 2.343 179.646 177.584 -0.468 0.000 1.164 123 A CA 1.738 53.097 52.037 -1.130 0.000 0.643 123 A CB -0.764 17.273 19.000 -1.606 0.000 0.806 123 A HN 0.345 nan 8.150 nan 0.000 0.451 124 V N -2.233 117.518 119.914 -0.271 0.000 2.490 124 V HA -0.197 3.893 4.120 -0.051 0.000 0.250 124 V C 1.616 177.654 176.094 -0.094 0.000 1.061 124 V CA 2.479 64.691 62.300 -0.147 0.000 1.064 124 V CB -0.680 31.090 31.823 -0.089 0.000 0.670 124 V HN 0.386 nan 8.190 nan 0.000 0.461 125 D N 0.326 120.680 120.400 -0.076 0.000 2.216 125 D HA 0.057 4.667 4.640 -0.051 0.000 0.208 125 D C 2.261 178.548 176.300 -0.020 0.000 0.960 125 D CA 1.352 55.342 54.000 -0.018 0.000 0.861 125 D CB 0.097 40.913 40.800 0.025 0.000 0.985 125 D HN 0.433 nan 8.370 nan 0.000 0.493 126 V N 1.007 120.866 119.914 -0.092 0.000 2.379 126 V HA -0.089 4.000 4.120 -0.051 0.000 0.245 126 V C 1.598 177.642 176.094 -0.083 0.000 1.044 126 V CA 1.637 63.834 62.300 -0.173 0.000 1.036 126 V CB -0.598 31.099 31.823 -0.208 0.000 0.664 126 V HN 0.315 nan 8.190 nan 0.000 0.453 127 T N 0.000 114.500 114.554 -0.089 0.000 3.816 127 T HA 0.000 4.319 4.350 -0.051 0.000 0.228 127 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 127 T CB 0.000 68.831 68.868 -0.063 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658