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 1h64_1_H DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.595 176.600 -0.008 0.000 0.000 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 4 R N 0.591 121.086 120.500 -0.009 0.000 2.679 4 R HA 0.201 4.541 4.340 -0.000 0.000 0.269 4 R C -1.457 174.833 176.300 -0.018 0.000 1.076 4 R CA -1.431 54.662 56.100 -0.011 0.000 1.160 4 R CB 0.422 30.716 30.300 -0.011 0.000 1.054 4 R HN -0.180 nan 8.270 nan 0.000 0.507 5 P HA -0.224 nan 4.420 nan 0.000 0.215 5 P C 1.006 178.274 177.300 -0.052 0.000 1.163 5 P CA 1.515 64.597 63.100 -0.029 0.000 0.894 5 P CB 0.106 31.795 31.700 -0.018 0.000 0.791 6 L N -1.153 120.043 121.223 -0.044 0.000 2.201 6 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 6 L C 1.976 178.808 176.870 -0.065 0.000 1.105 6 L CA 1.269 56.069 54.840 -0.067 0.000 0.775 6 L CB -0.819 41.235 42.059 -0.009 0.000 0.913 6 L HN 0.013 nan 8.230 nan 0.000 0.440 7 D N -0.178 120.204 120.400 -0.030 0.000 2.078 7 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 7 D C 2.323 178.621 176.300 -0.002 0.000 0.990 7 D CA 1.284 55.285 54.000 0.001 0.000 0.827 7 D CB -0.377 40.423 40.800 -0.000 0.000 0.975 7 D HN 0.077 nan 8.370 nan 0.000 0.451 8 V N 2.040 121.936 119.914 -0.031 0.000 2.282 8 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 8 V C 2.539 178.580 176.094 -0.087 0.000 1.057 8 V CA 1.166 63.440 62.300 -0.044 0.000 1.032 8 V CB -0.366 31.433 31.823 -0.040 0.000 0.645 8 V HN 0.183 nan 8.190 nan 0.000 0.447 9 I N -0.117 120.362 120.570 -0.152 0.000 2.179 9 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 9 I C 2.426 178.335 176.117 -0.347 0.000 1.088 9 I CA 2.336 63.469 61.300 -0.279 0.000 1.357 9 I CB -1.536 36.202 38.000 -0.436 0.000 1.051 9 I HN 0.457 nan 8.210 nan 0.000 0.409 10 H N 1.753 120.573 119.070 -0.416 0.000 2.352 10 H HA -0.098 4.458 4.556 0.001 0.000 0.299 10 H C 2.131 177.416 175.328 -0.072 0.000 1.097 10 H CA 1.787 57.702 56.048 -0.221 0.000 1.311 10 H CB -0.001 29.732 29.762 -0.049 0.000 1.377 10 H HN 0.155 nan 8.280 nan 0.000 0.504 11 R N -0.362 120.100 120.500 -0.063 0.000 2.339 11 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 11 R C 1.160 177.403 176.300 -0.095 0.000 1.018 11 R CA 0.762 56.817 56.100 -0.075 0.000 1.036 11 R CB 0.314 30.613 30.300 -0.001 0.000 0.899 11 R HN 0.213 nan 8.270 nan 0.000 0.473 12 S N 0.199 115.829 115.700 -0.117 0.000 2.540 12 S HA 0.127 4.596 4.470 -0.000 0.000 0.218 12 S C 0.112 174.665 174.600 -0.079 0.000 0.977 12 S CA -0.348 57.801 58.200 -0.085 0.000 0.918 12 S CB 0.236 63.389 63.200 -0.078 0.000 0.806 12 S HN 0.024 nan 8.310 nan 0.000 0.496 13 L N 2.919 124.075 121.223 -0.112 0.000 2.559 13 L HA 0.048 4.388 4.340 -0.000 0.000 0.282 13 L C 0.644 177.487 176.870 -0.045 0.000 1.232 13 L CA 0.978 55.780 54.840 -0.064 0.000 0.885 13 L CB -0.844 41.154 42.059 -0.102 0.000 1.131 13 L HN 0.253 nan 8.230 nan 0.000 0.498 14 D N -0.166 120.224 120.400 -0.016 0.000 3.070 14 D HA -0.231 4.409 4.640 -0.000 0.000 0.220 14 D C -0.220 176.075 176.300 -0.010 0.000 1.176 14 D CA 1.370 55.364 54.000 -0.010 0.000 0.924 14 D CB -0.685 40.107 40.800 -0.013 0.000 1.124 14 D HN 0.593 nan 8.370 nan 0.000 0.411 15 K N 0.100 120.493 120.400 -0.013 0.000 2.281 15 K HA 0.430 4.750 4.320 -0.000 0.000 0.242 15 K C -0.587 176.012 176.600 -0.001 0.000 0.971 15 K CA -1.057 55.224 56.287 -0.010 0.000 0.834 15 K CB 1.306 33.795 32.500 -0.019 0.000 1.181 15 K HN -0.112 nan 8.250 nan 0.000 0.435 16 D N 1.875 122.277 120.400 0.004 0.000 2.417 16 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 16 D C -0.974 175.334 176.300 0.012 0.000 1.166 16 D CA -0.107 53.901 54.000 0.013 0.000 0.881 16 D CB 0.655 41.464 40.800 0.014 0.000 1.164 16 D HN 0.308 nan 8.370 nan 0.000 0.467 17 V N 1.834 121.761 119.914 0.022 0.000 2.876 17 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 17 V C -1.115 175.005 176.094 0.043 0.000 1.085 17 V CA -1.207 61.106 62.300 0.022 0.000 0.945 17 V CB 1.712 33.542 31.823 0.012 0.000 1.017 17 V HN 0.422 nan 8.190 nan 0.000 0.428 18 L N 4.235 125.483 121.223 0.042 0.000 2.287 18 L HA 0.760 5.100 4.340 -0.000 0.000 0.287 18 L C -0.531 176.381 176.870 0.070 0.000 1.022 18 L CA -0.107 54.768 54.840 0.059 0.000 0.814 18 L CB 1.581 43.666 42.059 0.043 0.000 1.217 18 L HN 0.663 nan 8.230 nan 0.000 0.420 19 V N 7.115 127.096 119.914 0.111 0.000 2.311 19 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 19 V C 0.281 176.463 176.094 0.147 0.000 1.022 19 V CA -0.433 61.939 62.300 0.121 0.000 0.830 19 V CB 0.992 32.898 31.823 0.137 0.000 1.012 19 V HN 0.589 nan 8.190 nan 0.000 0.452 20 I N 6.167 126.799 120.570 0.104 0.000 2.352 20 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 20 I C 0.050 176.234 176.117 0.112 0.000 1.036 20 I CA -0.043 61.317 61.300 0.100 0.000 1.336 20 I CB 0.835 38.873 38.000 0.064 0.000 1.407 20 I HN 0.379 nan 8.210 nan 0.000 0.497 21 L N 6.369 127.680 121.223 0.148 0.000 2.431 21 L HA 0.357 4.697 4.340 -0.000 0.000 0.260 21 L C 1.490 178.401 176.870 0.069 0.000 1.098 21 L CA -0.978 53.947 54.840 0.141 0.000 0.800 21 L CB 0.782 42.988 42.059 0.246 0.000 1.210 21 L HN 0.539 nan 8.230 nan 0.000 0.465 22 K N 0.885 121.304 120.400 0.031 0.000 2.044 22 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 22 K C 0.847 177.407 176.600 -0.066 0.000 1.049 22 K CA 1.680 57.958 56.287 -0.016 0.000 0.927 22 K CB -0.274 32.210 32.500 -0.027 0.000 0.713 22 K HN 0.425 nan 8.250 nan 0.000 0.443 23 K N 0.646 120.953 120.400 -0.154 0.000 3.100 23 K HA 0.151 4.471 4.320 -0.000 0.000 0.256 23 K C 0.726 177.173 176.600 -0.255 0.000 1.146 23 K CA 0.356 56.461 56.287 -0.304 0.000 1.233 23 K CB -0.213 31.910 32.500 -0.629 0.000 1.226 23 K HN 0.364 nan 8.250 nan 0.000 0.442 24 G N 0.848 109.614 108.800 -0.056 0.000 2.228 24 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.270 24 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.270 24 G C 0.180 175.194 174.900 0.191 0.000 0.976 24 G CA 0.018 45.144 45.100 0.044 0.000 0.636 24 G HN 0.310 nan 8.290 nan 0.000 0.542 25 F N 1.391 121.329 119.950 -0.019 0.000 2.490 25 F HA 0.580 5.107 4.527 -0.000 0.000 0.336 25 F C 1.014 176.780 175.800 -0.057 0.000 1.178 25 F CA -0.733 57.229 58.000 -0.063 0.000 1.301 25 F CB 0.589 39.565 39.000 -0.040 0.000 1.175 25 F HN 0.231 nan 8.300 nan 0.000 0.593 26 E N 0.999 121.198 120.200 -0.002 0.000 2.372 26 E HA 0.391 4.740 4.350 -0.000 0.000 0.279 26 E C -1.824 174.650 176.600 -0.210 0.000 0.946 26 E CA -0.636 55.761 56.400 -0.006 0.000 0.769 26 E CB 2.550 32.257 29.700 0.011 0.000 1.230 26 E HN 0.242 nan 8.360 nan 0.000 0.442 27 F N 0.888 120.858 119.950 0.033 0.000 2.540 27 F HA 0.492 5.020 4.527 0.000 0.000 0.317 27 F C 0.149 175.962 175.800 0.022 0.000 1.104 27 F CA -0.692 57.320 58.000 0.020 0.000 0.913 27 F CB 1.952 40.953 39.000 0.003 0.000 1.170 27 F HN 0.050 nan 8.300 nan 0.000 0.450 28 R N 1.499 122.119 120.500 0.199 0.000 2.562 28 R HA 0.835 5.175 4.340 -0.000 0.000 0.298 28 R C -0.360 176.019 176.300 0.132 0.000 0.961 28 R CA -0.808 55.366 56.100 0.124 0.000 0.881 28 R CB 2.016 32.358 30.300 0.069 0.000 1.159 28 R HN 0.918 nan 8.270 nan 0.000 0.450 29 G N 1.324 110.181 108.800 0.095 0.000 2.342 29 G HA2 0.154 4.114 3.960 -0.000 0.000 0.297 29 G HA3 0.154 4.114 3.960 -0.000 0.000 0.297 29 G C -1.774 173.156 174.900 0.050 0.000 1.313 29 G CA -0.915 44.233 45.100 0.079 0.000 0.830 29 G HN 0.435 nan 8.290 nan 0.000 0.506 30 R N 0.207 120.731 120.500 0.040 0.000 2.198 30 R HA 0.449 4.789 4.340 -0.000 0.000 0.339 30 R C -0.360 175.953 176.300 0.023 0.000 1.020 30 R CA -0.683 55.432 56.100 0.026 0.000 0.864 30 R CB 0.675 30.988 30.300 0.022 0.000 1.105 30 R HN 0.446 nan 8.270 nan 0.000 0.463 31 L N 7.499 128.733 121.223 0.019 0.000 2.500 31 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 31 L C 0.633 177.522 176.870 0.030 0.000 1.149 31 L CA 0.759 55.614 54.840 0.024 0.000 0.897 31 L CB 0.512 42.579 42.059 0.013 0.000 1.178 31 L HN 0.778 nan 8.230 nan 0.000 0.473 32 I N 1.798 122.391 120.570 0.038 0.000 4.154 32 I HA 0.646 4.816 4.170 -0.000 0.000 0.334 32 I C 0.577 176.725 176.117 0.052 0.000 1.371 32 I CA 0.088 61.409 61.300 0.035 0.000 1.110 32 I CB 0.147 38.158 38.000 0.018 0.000 1.085 32 I HN 0.618 nan 8.210 nan 0.000 0.398 33 G N 1.046 109.903 108.800 0.095 0.000 2.466 33 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 33 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 33 G C -1.890 173.129 174.900 0.197 0.000 1.460 33 G CA -0.327 44.826 45.100 0.089 0.000 0.791 33 G HN 0.411 nan 8.290 nan 0.000 0.505 34 Y N -1.212 119.089 120.300 0.002 0.000 2.810 34 Y HA 0.688 5.238 4.550 -0.001 0.000 0.355 34 Y C -1.508 174.393 175.900 0.002 0.000 1.211 34 Y CA -0.925 57.176 58.100 0.003 0.000 1.112 34 Y CB 0.833 39.299 38.460 0.010 0.000 1.383 34 Y HN 0.908 nan 8.280 nan 0.000 0.458 35 D N 0.393 120.817 120.400 0.041 0.000 2.714 35 D HA 0.321 4.960 4.640 -0.000 0.000 0.278 35 D C 0.108 176.427 176.300 0.032 0.000 1.102 35 D CA -0.707 53.247 54.000 -0.077 0.000 1.108 35 D CB 1.096 41.859 40.800 -0.060 0.000 1.444 35 D HN 0.596 nan 8.370 nan 0.000 0.568 36 I N -0.197 120.282 120.570 -0.153 0.000 2.567 36 I HA -0.164 4.005 4.170 -0.000 0.000 0.257 36 I C 1.224 177.211 176.117 -0.218 0.000 1.184 36 I CA 1.296 62.481 61.300 -0.193 0.000 1.451 36 I CB -0.431 37.384 38.000 -0.308 0.000 1.089 36 I HN 0.355 nan 8.210 nan 0.000 0.441 37 H N 0.139 119.241 119.070 0.054 0.000 2.533 37 H HA 0.219 4.774 4.556 -0.001 0.000 0.271 37 H C 0.770 176.126 175.328 0.048 0.000 1.000 37 H CA 0.118 56.190 56.048 0.039 0.000 1.149 37 H CB 0.100 29.875 29.762 0.022 0.000 1.375 37 H HN 0.148 nan 8.280 nan 0.000 0.582 38 L N 0.184 121.487 121.223 0.133 0.000 4.089 38 L HA -0.263 4.077 4.340 -0.000 0.000 0.408 38 L C -0.032 176.904 176.870 0.110 0.000 1.184 38 L CA 0.461 55.371 54.840 0.117 0.000 0.947 38 L CB -2.584 39.520 42.059 0.075 0.000 2.066 38 L HN 0.325 nan 8.230 nan 0.000 0.851 39 N N -0.933 117.843 118.700 0.126 0.000 2.525 39 N HA 0.628 5.367 4.740 -0.000 0.000 0.271 39 N C 0.041 175.603 175.510 0.086 0.000 1.194 39 N CA 0.171 53.270 53.050 0.083 0.000 0.964 39 N CB 1.354 39.890 38.487 0.082 0.000 1.126 39 N HN 0.201 nan 8.380 nan 0.000 0.452 40 V N -1.511 118.426 119.914 0.040 0.000 3.130 40 V HA 0.729 4.848 4.120 -0.000 0.000 0.310 40 V C -0.789 175.301 176.094 -0.007 0.000 1.158 40 V CA -0.847 61.483 62.300 0.051 0.000 1.029 40 V CB 1.865 33.715 31.823 0.045 0.000 1.057 40 V HN 0.243 nan 8.190 nan 0.000 0.436 41 V N 2.767 122.686 119.914 0.008 0.000 2.531 41 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 41 V C -0.354 175.729 176.094 -0.019 0.000 1.034 41 V CA -0.386 61.899 62.300 -0.025 0.000 0.865 41 V CB 1.376 33.193 31.823 -0.011 0.000 0.995 41 V HN 0.808 nan 8.190 nan 0.000 0.424 42 L N 3.650 124.843 121.223 -0.050 0.000 2.334 42 L HA 0.910 5.250 4.340 -0.000 0.000 0.273 42 L C 0.186 177.058 176.870 0.004 0.000 1.013 42 L CA -0.664 54.164 54.840 -0.019 0.000 0.816 42 L CB 2.055 44.095 42.059 -0.031 0.000 1.278 42 L HN 0.741 nan 8.230 nan 0.000 0.431 43 A N 0.846 123.681 122.820 0.026 0.000 2.337 43 A HA 0.560 4.880 4.320 -0.000 0.000 0.329 43 A C -0.560 177.058 177.584 0.056 0.000 1.146 43 A CA -0.436 51.623 52.037 0.037 0.000 0.800 43 A CB 0.733 19.749 19.000 0.027 0.000 1.220 43 A HN 0.850 nan 8.150 nan 0.000 0.472 44 D N -0.308 120.133 120.400 0.068 0.000 2.735 44 D HA -0.139 4.501 4.640 -0.000 0.000 0.235 44 D C 0.364 176.726 176.300 0.103 0.000 1.175 44 D CA 1.591 55.635 54.000 0.074 0.000 0.683 44 D CB -1.321 39.508 40.800 0.048 0.000 1.008 44 D HN 0.999 nan 8.370 nan 0.000 0.416 45 A N 0.686 123.604 122.820 0.163 0.000 2.279 45 A HA 0.603 4.923 4.320 -0.000 0.000 0.303 45 A C 0.388 178.141 177.584 0.282 0.000 1.108 45 A CA -0.436 51.737 52.037 0.226 0.000 0.830 45 A CB 1.081 20.233 19.000 0.253 0.000 1.106 45 A HN 0.155 nan 8.150 nan 0.000 0.493 46 E N 1.154 121.510 120.200 0.259 0.000 2.220 46 E HA 0.262 4.612 4.350 -0.000 0.000 0.256 46 E C -1.072 175.573 176.600 0.075 0.000 0.881 46 E CA -0.266 56.229 56.400 0.158 0.000 0.766 46 E CB 1.826 31.559 29.700 0.054 0.000 1.187 46 E HN 0.703 nan 8.360 nan 0.000 0.419 47 M N 4.940 124.547 119.600 0.012 0.000 2.194 47 M HA 0.256 4.736 4.480 -0.000 0.000 0.347 47 M C -1.116 174.952 176.300 -0.386 0.000 1.439 47 M CA 0.120 55.098 55.300 -0.536 0.000 1.131 47 M CB 0.154 32.525 32.600 -0.381 0.000 1.733 47 M HN 0.517 nan 8.290 nan 0.000 0.467 48 I N 5.020 125.340 120.570 -0.415 0.000 2.354 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 48 I C -0.335 175.635 176.117 -0.245 0.000 0.989 48 I CA -0.488 60.668 61.300 -0.240 0.000 1.188 48 I CB 1.742 39.660 38.000 -0.136 0.000 1.342 48 I HN 0.641 nan 8.210 nan 0.000 0.457 49 Q N 6.468 126.161 119.800 -0.179 0.000 2.413 49 Q HA 0.213 4.553 4.340 -0.000 0.000 0.258 49 Q C -0.747 175.238 176.000 -0.025 0.000 1.037 49 Q CA -0.648 55.095 55.803 -0.101 0.000 0.764 49 Q CB 0.879 29.535 28.738 -0.137 0.000 1.217 49 Q HN 0.766 nan 8.270 nan 0.000 0.490 50 D N 3.043 123.451 120.400 0.014 0.000 3.003 50 D HA -0.209 4.431 4.640 -0.000 0.000 0.223 50 D C 0.536 176.834 176.300 -0.003 0.000 1.204 50 D CA 1.259 55.268 54.000 0.015 0.000 0.828 50 D CB -1.320 39.497 40.800 0.029 0.000 0.918 50 D HN 1.035 nan 8.370 nan 0.000 0.401 51 G N 1.156 109.950 108.800 -0.011 0.000 2.198 51 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 51 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 51 G C -0.012 174.873 174.900 -0.024 0.000 1.025 51 G CA 0.592 45.684 45.100 -0.015 0.000 0.769 51 G HN 1.348 nan 8.290 nan 0.000 0.507 52 E N -1.601 118.575 120.200 -0.039 0.000 2.352 52 E HA 0.538 4.888 4.350 -0.000 0.000 0.280 52 E C -0.843 175.714 176.600 -0.072 0.000 0.930 52 E CA -1.218 55.155 56.400 -0.046 0.000 0.765 52 E CB 1.761 31.437 29.700 -0.040 0.000 1.219 52 E HN 0.283 nan 8.360 nan 0.000 0.434 53 V N 3.399 123.274 119.914 -0.065 0.000 2.389 53 V HA 0.081 4.201 4.120 -0.000 0.000 0.264 53 V C 1.025 177.066 176.094 -0.088 0.000 1.049 53 V CA 0.067 62.320 62.300 -0.079 0.000 0.932 53 V CB 0.788 32.578 31.823 -0.054 0.000 1.011 53 V HN 0.702 nan 8.190 nan 0.000 0.475 54 V N 1.508 121.350 119.914 -0.120 0.000 3.661 54 V HA 0.491 4.611 4.120 -0.000 0.000 0.271 54 V C 0.471 176.491 176.094 -0.124 0.000 1.315 54 V CA 0.409 62.640 62.300 -0.115 0.000 1.072 54 V CB -0.005 31.738 31.823 -0.133 0.000 0.830 54 V HN 0.650 nan 8.190 nan 0.000 0.443 55 K N 1.006 121.326 120.400 -0.134 0.000 2.546 55 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 55 K C -1.329 175.138 176.600 -0.222 0.000 0.937 55 K CA -0.384 55.778 56.287 -0.209 0.000 0.833 55 K CB 3.183 35.594 32.500 -0.148 0.000 1.378 55 K HN 0.258 nan 8.250 nan 0.000 0.432 56 R N 1.373 121.629 120.500 -0.408 0.000 2.686 56 R HA 0.559 4.899 4.340 -0.000 0.000 0.286 56 R C -1.072 174.941 176.300 -0.477 0.000 0.969 56 R CA -0.824 55.130 56.100 -0.243 0.000 0.898 56 R CB 1.540 31.760 30.300 -0.132 0.000 1.183 56 R HN 0.483 nan 8.270 nan 0.000 0.456 57 Y N -0.928 119.407 120.300 0.059 0.000 2.421 57 Y HA 0.292 4.842 4.550 0.000 0.000 0.339 57 Y C 1.132 177.049 175.900 0.029 0.000 0.996 57 Y CA -0.865 57.262 58.100 0.046 0.000 1.046 57 Y CB 2.213 40.707 38.460 0.057 0.000 1.226 57 Y HN 0.847 nan 8.280 nan 0.000 0.445 58 G N 1.577 110.464 108.800 0.145 0.000 2.422 58 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 58 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 58 G C 0.073 175.025 174.900 0.086 0.000 1.140 58 G CA 0.553 45.705 45.100 0.088 0.000 0.775 58 G HN 0.421 nan 8.290 nan 0.000 0.545 59 K N -0.803 119.657 120.400 0.101 0.000 2.575 59 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 59 K C -2.230 174.380 176.600 0.016 0.000 0.953 59 K CA -0.728 55.588 56.287 0.048 0.000 0.840 59 K CB 1.788 34.304 32.500 0.026 0.000 1.303 59 K HN 0.037 nan 8.250 nan 0.000 0.438 60 I N 3.995 124.525 120.570 -0.066 0.000 2.656 60 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 60 I C -1.467 174.530 176.117 -0.200 0.000 1.144 60 I CA -0.968 60.216 61.300 -0.194 0.000 1.038 60 I CB 2.055 39.793 38.000 -0.438 0.000 1.244 60 I HN 0.355 nan 8.210 nan 0.000 0.420 61 V N 8.134 127.939 119.914 -0.182 0.000 2.350 61 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 61 V C 0.077 176.060 176.094 -0.186 0.000 1.028 61 V CA -0.291 61.925 62.300 -0.140 0.000 0.860 61 V CB 1.140 32.912 31.823 -0.084 0.000 0.990 61 V HN 0.433 nan 8.190 nan 0.000 0.453 62 I N 5.260 125.717 120.570 -0.188 0.000 2.377 62 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 62 I C 0.449 176.517 176.117 -0.082 0.000 0.987 62 I CA -0.633 60.552 61.300 -0.192 0.000 1.185 62 I CB 1.502 39.341 38.000 -0.268 0.000 1.341 62 I HN 0.448 nan 8.210 nan 0.000 0.455 63 R N 3.534 124.002 120.500 -0.054 0.000 2.340 63 R HA 0.209 4.549 4.340 -0.000 0.000 0.300 63 R C 1.312 177.617 176.300 0.008 0.000 1.069 63 R CA -0.098 55.993 56.100 -0.014 0.000 0.984 63 R CB 1.021 31.311 30.300 -0.015 0.000 1.003 63 R HN 0.929 nan 8.270 nan 0.000 0.459 64 G N 1.927 110.747 108.800 0.032 0.000 2.462 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 64 G C 0.989 175.911 174.900 0.036 0.000 1.121 64 G CA 0.829 45.956 45.100 0.045 0.000 0.758 64 G HN 0.705 nan 8.290 nan 0.000 0.559 65 D N 0.706 121.121 120.400 0.025 0.000 2.221 65 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 65 D C 1.787 178.098 176.300 0.018 0.000 0.982 65 D CA 0.926 54.936 54.000 0.016 0.000 0.857 65 D CB -0.066 40.735 40.800 0.001 0.000 0.934 65 D HN 0.268 nan 8.370 nan 0.000 0.475 66 N N -0.361 118.354 118.700 0.024 0.000 2.230 66 N HA 0.042 4.782 4.740 -0.000 0.000 0.202 66 N C -0.641 174.897 175.510 0.047 0.000 1.119 66 N CA -0.019 53.050 53.050 0.032 0.000 0.851 66 N CB 1.359 39.871 38.487 0.042 0.000 0.990 66 N HN 0.063 nan 8.380 nan 0.000 0.497 67 V N 2.042 121.982 119.914 0.044 0.000 2.465 67 V HA 0.096 4.216 4.120 -0.000 0.000 0.279 67 V C 1.244 177.363 176.094 0.041 0.000 1.045 67 V CA -0.355 61.976 62.300 0.051 0.000 0.938 67 V CB 1.919 33.770 31.823 0.046 0.000 0.986 67 V HN 0.059 nan 8.190 nan 0.000 0.467 68 L N 4.821 126.070 121.223 0.045 0.000 2.316 68 L HA 0.717 5.056 4.340 -0.000 0.000 0.207 68 L C 0.658 177.546 176.870 0.029 0.000 1.070 68 L CA 1.552 56.411 54.840 0.032 0.000 0.820 68 L CB 0.055 42.133 42.059 0.032 0.000 0.992 68 L HN 0.802 nan 8.230 nan 0.000 0.466 69 A N -0.941 121.900 122.820 0.036 0.000 2.583 69 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 69 A C -1.580 176.024 177.584 0.032 0.000 1.045 69 A CA -0.470 51.584 52.037 0.028 0.000 0.672 69 A CB 0.434 19.447 19.000 0.023 0.000 1.283 69 A HN 0.018 nan 8.150 nan 0.000 0.419 70 I N 0.995 121.577 120.570 0.020 0.000 2.533 70 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 70 I C -0.109 176.013 176.117 0.008 0.000 1.056 70 I CA -0.557 60.754 61.300 0.018 0.000 1.057 70 I CB 2.228 40.230 38.000 0.005 0.000 1.240 70 I HN 0.557 nan 8.210 nan 0.000 0.423 71 S N 6.964 122.672 115.700 0.013 0.000 2.561 71 S HA 0.627 5.097 4.470 -0.000 0.000 0.303 71 S C -2.764 171.839 174.600 0.005 0.000 1.110 71 S CA -1.480 56.725 58.200 0.007 0.000 1.034 71 S CB 1.760 64.967 63.200 0.012 0.000 1.010 71 S HN 0.206 nan 8.310 nan 0.000 0.482 72 P HA 0.261 nan 4.420 nan 0.000 0.282 72 P C -0.072 177.229 177.300 0.001 0.000 1.262 72 P CA -0.146 62.950 63.100 -0.005 0.000 0.773 72 P CB 0.703 32.395 31.700 -0.014 0.000 0.879 73 T N 0.000 114.557 114.554 0.005 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.104 62.100 0.007 0.000 0.000 73 T CB 0.000 68.874 68.868 0.010 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000