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 1kq1_1_M DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV E 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.469 175.510 -0.069 0.000 1.280 6 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 6 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 7 I N 1.684 122.215 120.570 -0.065 0.000 2.151 7 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 7 I C 2.278 178.315 176.117 -0.133 0.000 1.080 7 I CA 1.690 62.938 61.300 -0.087 0.000 1.339 7 I CB -1.007 36.958 38.000 -0.058 0.000 1.039 7 I HN 0.798 nan 8.210 nan 0.000 0.409 8 Q N 0.723 120.454 119.800 -0.115 0.000 2.050 8 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 8 Q C 1.776 177.616 176.000 -0.268 0.000 0.980 8 Q CA 2.040 57.744 55.803 -0.165 0.000 0.840 8 Q CB 0.032 28.720 28.738 -0.084 0.000 0.898 8 Q HN 0.396 nan 8.270 nan 0.000 0.424 9 D N 0.428 120.716 120.400 -0.186 0.000 2.144 9 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 9 D C 1.788 177.956 176.300 -0.219 0.000 0.978 9 D CA 1.640 55.533 54.000 -0.179 0.000 0.833 9 D CB -0.092 40.684 40.800 -0.040 0.000 0.961 9 D HN 0.485 nan 8.370 nan 0.000 0.470 10 K N 0.658 120.938 120.400 -0.199 0.000 2.057 10 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 10 K C 2.053 178.447 176.600 -0.344 0.000 1.049 10 K CA 1.516 57.682 56.287 -0.203 0.000 0.931 10 K CB -0.201 32.206 32.500 -0.156 0.000 0.714 10 K HN 0.017 nan 8.250 nan 0.000 0.440 11 A N 1.419 123.958 122.820 -0.469 0.000 1.873 11 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 11 A C 2.131 178.997 177.584 -1.198 0.000 1.186 11 A CA 1.171 52.711 52.037 -0.829 0.000 0.616 11 A CB -0.547 18.002 19.000 -0.751 0.000 0.823 11 A HN 0.253 nan 8.150 nan 0.000 0.442 12 L N 0.041 120.710 121.223 -0.923 0.000 2.131 12 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 12 L C 2.348 178.902 176.870 -0.526 0.000 1.092 12 L CA 2.154 56.467 54.840 -0.877 0.000 0.759 12 L CB -0.906 40.345 42.059 -1.347 0.000 0.903 12 L HN 0.667 nan 8.230 nan 0.000 0.435 13 E N -0.287 119.705 120.200 -0.347 0.000 2.072 13 E HA -0.259 4.090 4.350 -0.001 0.000 0.191 13 E C 2.053 178.607 176.600 -0.077 0.000 0.985 13 E CA 1.389 57.768 56.400 -0.034 0.000 0.801 13 E CB -0.058 29.633 29.700 -0.016 0.000 0.750 13 E HN 0.606 nan 8.360 nan 0.000 0.452 14 N N -1.193 117.375 118.700 -0.219 0.000 2.084 14 N HA -0.166 4.574 4.740 -0.001 0.000 0.190 14 N C 1.604 177.111 175.510 -0.005 0.000 1.030 14 N CA 1.333 54.295 53.050 -0.147 0.000 0.849 14 N CB -0.105 38.238 38.487 -0.240 0.000 1.012 14 N HN 0.065 nan 8.380 nan 0.000 0.423 15 F N 1.543 121.442 119.950 -0.085 0.000 2.095 15 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 15 F C 2.438 178.224 175.800 -0.023 0.000 1.104 15 F CA 1.006 58.964 58.000 -0.070 0.000 1.232 15 F CB -1.033 37.891 39.000 -0.127 0.000 0.987 15 F HN 0.117 nan 8.300 nan 0.000 0.475 16 K N 0.394 120.911 120.400 0.195 0.000 2.025 16 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 16 K C 2.232 178.897 176.600 0.108 0.000 1.049 16 K CA 1.295 57.681 56.287 0.165 0.000 0.933 16 K CB -0.319 32.319 32.500 0.230 0.000 0.714 16 K HN 0.136 nan 8.250 nan 0.000 0.438 17 A N 0.879 123.749 122.820 0.085 0.000 2.015 17 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 17 A C 1.221 178.835 177.584 0.050 0.000 1.163 17 A CA 1.747 53.816 52.037 0.053 0.000 0.646 17 A CB -0.437 18.582 19.000 0.032 0.000 0.806 17 A HN 0.544 nan 8.150 nan 0.000 0.448 18 N N -0.109 118.630 118.700 0.066 0.000 2.203 18 N HA 0.080 4.820 4.740 -0.001 0.000 0.207 18 N C -0.611 174.934 175.510 0.057 0.000 1.130 18 N CA 0.133 53.218 53.050 0.058 0.000 0.861 18 N CB 0.385 38.911 38.487 0.064 0.000 1.005 18 N HN 0.253 nan 8.380 nan 0.000 0.507 19 Q N -0.914 118.925 119.800 0.064 0.000 2.453 19 Q HA -0.163 4.176 4.340 -0.001 0.000 0.294 19 Q C -0.807 175.213 176.000 0.032 0.000 1.295 19 Q CA 0.821 56.652 55.803 0.048 0.000 0.853 19 Q CB -3.151 25.607 28.738 0.033 0.000 1.193 19 Q HN 0.270 nan 8.270 nan 0.000 0.461 20 T N 1.631 116.212 114.554 0.045 0.000 2.916 20 T HA 0.130 4.479 4.350 -0.001 0.000 0.303 20 T C 0.639 175.292 174.700 -0.078 0.000 1.025 20 T CA -0.362 61.738 62.100 0.000 0.000 1.142 20 T CB 0.848 69.743 68.868 0.045 0.000 0.947 20 T HN 0.047 nan 8.240 nan 0.000 0.544 21 E N 2.775 122.925 120.200 -0.083 0.000 2.104 21 E HA 0.209 4.558 4.350 -0.001 0.000 0.278 21 E C -0.558 175.934 176.600 -0.180 0.000 1.127 21 E CA -0.028 56.311 56.400 -0.102 0.000 0.897 21 E CB 0.588 30.248 29.700 -0.068 0.000 1.043 21 E HN 0.280 nan 8.360 nan 0.000 0.410 22 V N 3.481 123.261 119.914 -0.223 0.000 2.459 22 V HA 0.264 4.384 4.120 -0.001 0.000 0.295 22 V C 0.355 176.332 176.094 -0.195 0.000 1.029 22 V CA -0.631 61.484 62.300 -0.308 0.000 0.874 22 V CB 2.082 33.643 31.823 -0.438 0.000 0.985 22 V HN 0.504 nan 8.190 nan 0.000 0.438 23 T N 4.374 118.832 114.554 -0.160 0.000 2.743 23 T HA 0.455 4.804 4.350 -0.001 0.000 0.292 23 T C -0.245 174.339 174.700 -0.194 0.000 0.972 23 T CA -0.251 61.736 62.100 -0.190 0.000 0.967 23 T CB 1.243 70.037 68.868 -0.124 0.000 0.926 23 T HN 0.348 nan 8.240 nan 0.000 0.459 24 V N 5.047 124.752 119.914 -0.349 0.000 2.383 24 V HA 0.432 4.551 4.120 -0.001 0.000 0.275 24 V C -0.410 175.273 176.094 -0.686 0.000 1.036 24 V CA -0.675 61.343 62.300 -0.470 0.000 0.889 24 V CB 0.314 31.803 31.823 -0.557 0.000 0.985 24 V HN 0.757 nan 8.190 nan 0.000 0.459 25 F N 4.425 124.078 119.950 -0.494 0.000 2.421 25 F HA 0.620 5.146 4.527 -0.000 0.000 0.337 25 F C 0.130 175.665 175.800 -0.441 0.000 1.105 25 F CA -0.275 57.523 58.000 -0.337 0.000 1.049 25 F CB 1.218 40.106 39.000 -0.187 0.000 1.139 25 F HN 0.310 nan 8.300 nan 0.000 0.479 26 F N 2.081 122.063 119.950 0.054 0.000 2.411 26 F HA 0.330 4.857 4.527 -0.000 0.000 0.324 26 F C 1.262 177.126 175.800 0.106 0.000 1.086 26 F CA -0.697 57.345 58.000 0.071 0.000 1.028 26 F CB 0.644 39.704 39.000 0.101 0.000 1.284 26 F HN 0.303 nan 8.300 nan 0.000 0.501 27 L N 0.996 122.396 121.223 0.296 0.000 2.127 27 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 27 L C 1.904 178.883 176.870 0.182 0.000 1.089 27 L CA 1.283 56.238 54.840 0.191 0.000 0.757 27 L CB -0.611 41.545 42.059 0.163 0.000 0.899 27 L HN 0.671 nan 8.230 nan 0.000 0.434 28 N N 0.226 119.056 118.700 0.217 0.000 2.461 28 N HA -0.022 4.718 4.740 -0.001 0.000 0.188 28 N C 1.279 176.910 175.510 0.201 0.000 1.134 28 N CA 0.975 54.125 53.050 0.167 0.000 0.878 28 N CB 0.408 38.969 38.487 0.123 0.000 0.972 28 N HN 0.310 nan 8.380 nan 0.000 0.456 29 G N -0.571 108.389 108.800 0.267 0.000 2.195 29 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.246 29 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.246 29 G C -0.202 174.910 174.900 0.354 0.000 0.984 29 G CA 0.103 45.381 45.100 0.296 0.000 0.633 29 G HN 0.419 nan 8.290 nan 0.000 0.525 30 F N 2.848 122.905 119.950 0.179 0.000 2.444 30 F HA 0.596 5.123 4.527 -0.000 0.000 0.331 30 F C 0.667 176.511 175.800 0.074 0.000 1.167 30 F CA 0.001 58.059 58.000 0.097 0.000 1.262 30 F CB 0.762 39.767 39.000 0.009 0.000 1.196 30 F HN 0.527 nan 8.300 nan 0.000 0.583 31 Q N 5.265 124.303 119.800 -1.269 0.000 2.423 31 Q HA 0.574 4.913 4.340 -0.001 0.000 0.278 31 Q C -1.775 173.506 176.000 -1.198 0.000 1.097 31 Q CA -1.129 53.938 55.803 -1.228 0.000 0.809 31 Q CB 2.827 30.642 28.738 -1.537 0.000 1.391 31 Q HN 0.847 nan 8.270 nan 0.000 0.428 32 M N 2.081 121.268 119.600 -0.688 0.000 2.224 32 M HA 0.374 4.853 4.480 -0.001 0.000 0.281 32 M C -1.875 174.218 176.300 -0.345 0.000 1.025 32 M CA -0.493 54.550 55.300 -0.430 0.000 0.954 32 M CB 2.343 34.822 32.600 -0.200 0.000 1.639 32 M HN 0.791 nan 8.290 nan 0.000 0.461 33 K N 3.558 123.798 120.400 -0.265 0.000 2.211 33 K HA 0.780 5.100 4.320 -0.001 0.000 0.275 33 K C -0.546 175.979 176.600 -0.125 0.000 1.024 33 K CA -0.146 56.028 56.287 -0.189 0.000 0.887 33 K CB 1.250 33.660 32.500 -0.150 0.000 1.084 33 K HN 0.875 nan 8.250 nan 0.000 0.463 34 G N 1.481 110.217 108.800 -0.106 0.000 2.664 34 G HA2 0.373 4.332 3.960 -0.001 0.000 0.303 34 G HA3 0.373 4.332 3.960 -0.001 0.000 0.303 34 G C -1.733 173.140 174.900 -0.046 0.000 1.243 34 G CA -0.558 44.510 45.100 -0.053 0.000 0.826 34 G HN 0.399 nan 8.290 nan 0.000 0.498 35 V N 1.344 121.255 119.914 -0.005 0.000 2.487 35 V HA 0.400 4.519 4.120 -0.001 0.000 0.298 35 V C -0.326 175.794 176.094 0.042 0.000 1.028 35 V CA -0.813 61.490 62.300 0.006 0.000 0.860 35 V CB 1.602 33.437 31.823 0.019 0.000 0.991 35 V HN 0.538 nan 8.190 nan 0.000 0.427 36 I N 3.953 124.557 120.570 0.057 0.000 2.505 36 I HA 0.173 4.342 4.170 -0.001 0.000 0.287 36 I C 1.137 177.327 176.117 0.122 0.000 1.104 36 I CA 0.437 61.804 61.300 0.112 0.000 1.387 36 I CB 0.877 38.969 38.000 0.154 0.000 1.404 36 I HN 0.748 nan 8.210 nan 0.000 0.528 37 E N 5.132 125.400 120.200 0.112 0.000 2.201 37 E HA 0.068 4.418 4.350 -0.001 0.000 0.193 37 E C -0.301 176.350 176.600 0.085 0.000 0.957 37 E CA 0.904 57.355 56.400 0.086 0.000 0.858 37 E CB 0.600 30.337 29.700 0.062 0.000 0.816 37 E HN 0.733 nan 8.360 nan 0.000 0.475 38 E N -1.939 118.327 120.200 0.110 0.000 2.416 38 E HA 0.430 4.779 4.350 -0.001 0.000 0.280 38 E C -1.293 175.396 176.600 0.148 0.000 1.055 38 E CA -1.041 55.390 56.400 0.052 0.000 0.825 38 E CB 1.478 31.165 29.700 -0.021 0.000 1.312 38 E HN 0.062 nan 8.360 nan 0.000 0.452 39 Y N -0.786 119.523 120.300 0.014 0.000 2.677 39 Y HA 0.728 5.278 4.550 -0.001 0.000 0.334 39 Y C -1.849 174.051 175.900 0.001 0.000 1.196 39 Y CA -0.967 57.143 58.100 0.016 0.000 1.059 39 Y CB 1.440 39.908 38.460 0.013 0.000 1.315 39 Y HN 0.712 nan 8.280 nan 0.000 0.455 40 D N -0.609 119.877 120.400 0.143 0.000 2.921 40 D HA 0.196 4.835 4.640 -0.001 0.000 0.329 40 D C 0.226 176.567 176.300 0.068 0.000 1.293 40 D CA -0.680 53.346 54.000 0.043 0.000 0.964 40 D CB 1.001 41.789 40.800 -0.020 0.000 1.435 40 D HN 0.660 nan 8.370 nan 0.000 0.548 41 K N -1.305 119.038 120.400 -0.096 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 41 K C 0.679 177.051 176.600 -0.381 0.000 1.047 41 K CA 1.628 57.720 56.287 -0.324 0.000 0.930 41 K CB -0.169 31.942 32.500 -0.649 0.000 0.720 41 K HN 0.433 nan 8.250 nan 0.000 0.450 42 Y N -1.075 119.307 120.300 0.136 0.000 2.467 42 Y HA 0.159 4.709 4.550 -0.000 0.000 0.259 42 Y C 0.403 176.398 175.900 0.159 0.000 1.084 42 Y CA -0.460 57.740 58.100 0.166 0.000 1.275 42 Y CB 0.919 39.496 38.460 0.196 0.000 1.208 42 Y HN -0.093 nan 8.280 nan 0.000 0.511 43 V N -2.716 117.334 119.914 0.227 0.000 3.130 43 V HA 0.881 5.001 4.120 -0.001 0.000 0.310 43 V C -0.961 175.218 176.094 0.143 0.000 1.158 43 V CA -1.335 61.034 62.300 0.115 0.000 1.029 43 V CB 2.217 34.030 31.823 -0.017 0.000 1.057 43 V HN -0.332 nan 8.190 nan 0.000 0.436 44 V N 1.361 121.348 119.914 0.122 0.000 2.709 44 V HA 0.655 4.775 4.120 -0.001 0.000 0.308 44 V C -0.084 176.084 176.094 0.123 0.000 1.062 44 V CA -0.154 62.250 62.300 0.174 0.000 0.901 44 V CB 1.933 33.888 31.823 0.220 0.000 1.003 44 V HN 1.139 nan 8.190 nan 0.000 0.425 45 S N 4.564 120.341 115.700 0.128 0.000 2.422 45 S HA 0.714 5.184 4.470 -0.001 0.000 0.308 45 S C -1.002 173.671 174.600 0.122 0.000 1.097 45 S CA -0.397 57.864 58.200 0.102 0.000 1.099 45 S CB 0.587 63.829 63.200 0.070 0.000 0.976 45 S HN 0.590 nan 8.310 nan 0.000 0.471 46 L N 6.084 127.393 121.223 0.144 0.000 2.343 46 L HA 0.523 4.863 4.340 -0.001 0.000 0.278 46 L C -0.456 176.534 176.870 0.199 0.000 0.996 46 L CA -0.190 54.733 54.840 0.138 0.000 0.831 46 L CB 1.388 43.504 42.059 0.095 0.000 1.232 46 L HN 0.695 nan 8.230 nan 0.000 0.413 47 N N 2.949 121.731 118.700 0.136 0.000 2.430 47 N HA 0.352 5.092 4.740 -0.001 0.000 0.265 47 N C -1.007 174.587 175.510 0.140 0.000 1.100 47 N CA -0.134 53.001 53.050 0.141 0.000 0.961 47 N CB 0.956 39.489 38.487 0.076 0.000 1.075 47 N HN 0.492 nan 8.380 nan 0.000 0.478 48 S N 1.959 117.787 115.700 0.213 0.000 2.668 48 S HA 0.100 4.570 4.470 -0.001 0.000 0.277 48 S C -0.676 174.019 174.600 0.158 0.000 1.170 48 S CA -0.514 57.770 58.200 0.140 0.000 0.994 48 S CB 0.778 64.005 63.200 0.044 0.000 1.051 48 S HN 0.676 nan 8.310 nan 0.000 0.484 49 Q N 2.747 122.595 119.800 0.081 0.000 2.435 49 Q HA -0.263 4.077 4.340 -0.001 0.000 0.312 49 Q C 1.047 177.084 176.000 0.062 0.000 1.333 49 Q CA 1.064 56.906 55.803 0.065 0.000 0.883 49 Q CB -1.870 26.910 28.738 0.070 0.000 1.170 49 Q HN 1.653 nan 8.270 nan 0.000 0.443 50 G N -0.854 107.977 108.800 0.051 0.000 2.320 50 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.242 50 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.242 50 G C 0.190 175.097 174.900 0.012 0.000 1.033 50 G CA 0.586 45.703 45.100 0.029 0.000 0.620 50 G HN 0.314 nan 8.290 nan 0.000 0.517 51 K N 0.757 121.165 120.400 0.012 0.000 2.087 51 K HA 0.573 4.893 4.320 -0.001 0.000 0.255 51 K C 0.172 176.678 176.600 -0.156 0.000 0.988 51 K CA -0.473 55.751 56.287 -0.105 0.000 0.915 51 K CB 0.949 33.327 32.500 -0.203 0.000 1.043 51 K HN 0.327 nan 8.250 nan 0.000 0.457 52 Q N 1.726 121.383 119.800 -0.237 0.000 2.241 52 Q HA 0.254 4.594 4.340 -0.001 0.000 0.254 52 Q C -0.796 175.008 176.000 -0.327 0.000 0.917 52 Q CA -0.483 55.230 55.803 -0.149 0.000 0.919 52 Q CB 1.454 30.148 28.738 -0.073 0.000 1.237 52 Q HN 0.487 nan 8.270 nan 0.000 0.434 53 H N 1.961 121.050 119.070 0.032 0.000 2.609 53 H HA 0.303 4.859 4.556 -0.000 0.000 0.344 53 H C -1.164 174.182 175.328 0.028 0.000 1.040 53 H CA -0.773 55.299 56.048 0.040 0.000 1.216 53 H CB 1.881 31.690 29.762 0.078 0.000 1.529 53 H HN 0.344 nan 8.280 nan 0.000 0.519 54 L N 4.974 126.251 121.223 0.090 0.000 2.276 54 L HA 0.416 4.755 4.340 -0.001 0.000 0.286 54 L C -0.913 175.939 176.870 -0.031 0.000 1.024 54 L CA -0.250 54.593 54.840 0.004 0.000 0.826 54 L CB 0.173 42.192 42.059 -0.068 0.000 1.211 54 L HN 0.476 nan 8.230 nan 0.000 0.422 55 I N 5.003 125.573 120.570 -0.001 0.000 2.404 55 I HA 0.274 4.444 4.170 -0.001 0.000 0.293 55 I C -0.870 175.207 176.117 -0.067 0.000 0.992 55 I CA -0.816 60.510 61.300 0.042 0.000 1.149 55 I CB 1.312 39.413 38.000 0.168 0.000 1.315 55 I HN 0.421 nan 8.210 nan 0.000 0.446 56 Y N 5.175 125.469 120.300 -0.011 0.000 2.335 56 Y HA 0.134 4.683 4.550 -0.001 0.000 0.331 56 Y C 1.397 177.207 175.900 -0.149 0.000 1.094 56 Y CA -0.136 57.840 58.100 -0.207 0.000 1.253 56 Y CB 0.807 38.802 38.460 -0.775 0.000 1.203 56 Y HN 0.474 nan 8.280 nan 0.000 0.508 57 K N 1.383 121.862 120.400 0.131 0.000 2.209 57 K HA -0.190 4.129 4.320 -0.001 0.000 0.204 57 K C 1.780 178.472 176.600 0.153 0.000 1.048 57 K CA 1.435 57.806 56.287 0.139 0.000 0.940 57 K CB -0.181 32.439 32.500 0.199 0.000 0.729 57 K HN 0.849 nan 8.250 nan 0.000 0.451 58 H N -1.181 118.026 119.070 0.228 0.000 2.518 58 H HA 0.046 4.602 4.556 -0.001 0.000 0.289 58 H C 1.413 176.823 175.328 0.137 0.000 1.051 58 H CA 0.896 57.032 56.048 0.147 0.000 1.280 58 H CB 0.065 29.878 29.762 0.085 0.000 1.380 58 H HN 0.134 nan 8.280 nan 0.000 0.566 59 A N 1.377 124.381 122.820 0.307 0.000 2.308 59 A HA 0.284 4.603 4.320 -0.001 0.000 0.217 59 A C 0.972 178.697 177.584 0.235 0.000 1.216 59 A CA -0.432 51.817 52.037 0.353 0.000 0.864 59 A CB 0.052 19.313 19.000 0.434 0.000 0.902 59 A HN 0.245 nan 8.150 nan 0.000 0.499 60 I N 0.841 121.443 120.570 0.053 0.000 2.396 60 I HA 0.130 4.300 4.170 -0.001 0.000 0.292 60 I C 1.535 177.585 176.117 -0.112 0.000 0.999 60 I CA -0.031 61.160 61.300 -0.182 0.000 1.310 60 I CB 1.947 39.732 38.000 -0.359 0.000 1.404 60 I HN 0.332 nan 8.210 nan 0.000 0.496 61 S N 2.691 118.312 115.700 -0.132 0.000 2.452 61 S HA 0.201 4.671 4.470 -0.001 0.000 0.225 61 S C 0.637 175.169 174.600 -0.113 0.000 1.057 61 S CA 0.116 58.281 58.200 -0.059 0.000 0.949 61 S CB 0.395 63.603 63.200 0.013 0.000 0.836 61 S HN 0.660 nan 8.310 nan 0.000 0.518 62 T N 0.792 115.245 114.554 -0.168 0.000 2.894 62 T HA 0.557 4.907 4.350 -0.001 0.000 0.309 62 T C -2.044 172.517 174.700 -0.231 0.000 1.208 62 T CA -0.540 61.475 62.100 -0.141 0.000 1.016 62 T CB 1.373 70.187 68.868 -0.089 0.000 1.192 62 T HN 0.231 nan 8.240 nan 0.000 0.491 63 Y N 1.771 122.089 120.300 0.030 0.000 2.331 63 Y HA 0.567 5.117 4.550 -0.001 0.000 0.338 63 Y C 0.992 176.898 175.900 0.011 0.000 0.992 63 Y CA -0.773 57.331 58.100 0.007 0.000 1.121 63 Y CB 1.574 40.085 38.460 0.085 0.000 1.184 63 Y HN 0.693 nan 8.280 nan 0.000 0.469 64 T N 0.822 115.449 114.554 0.121 0.000 2.841 64 T HA 0.818 5.168 4.350 -0.001 0.000 0.283 64 T C -0.779 173.905 174.700 -0.027 0.000 1.000 64 T CA -0.793 61.349 62.100 0.072 0.000 0.977 64 T CB 1.062 69.999 68.868 0.114 0.000 0.979 64 T HN 0.537 nan 8.240 nan 0.000 0.446 65 V N -0.380 119.517 119.914 -0.028 0.000 3.040 65 V HA 0.724 4.844 4.120 -0.001 0.000 0.312 65 V C -0.110 175.977 176.094 -0.011 0.000 1.115 65 V CA -1.282 60.978 62.300 -0.066 0.000 0.998 65 V CB 1.747 33.509 31.823 -0.102 0.000 1.042 65 V HN 0.927 nan 8.190 nan 0.000 0.433 66 E N 0.000 120.191 120.200 -0.015 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 66 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 66 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440