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_B 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 0.000 175.474 175.510 -0.060 0.000 1.280 6 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 6 N CB 0.000 38.468 38.487 -0.033 0.000 1.341 7 I N 2.102 122.639 120.570 -0.055 0.000 2.113 7 I HA -0.300 3.870 4.170 0.000 0.000 0.242 7 I C 2.396 178.445 176.117 -0.115 0.000 1.064 7 I CA 1.677 62.934 61.300 -0.073 0.000 1.320 7 I CB -1.057 36.916 38.000 -0.044 0.000 1.028 7 I HN 0.724 nan 8.210 nan 0.000 0.406 8 Q N 0.571 120.314 119.800 -0.094 0.000 2.050 8 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 8 Q C 1.830 177.694 176.000 -0.227 0.000 0.980 8 Q CA 1.953 57.676 55.803 -0.134 0.000 0.840 8 Q CB 0.030 28.735 28.738 -0.056 0.000 0.898 8 Q HN 0.415 nan 8.270 nan 0.000 0.424 9 D N 0.308 120.616 120.400 -0.153 0.000 2.144 9 D HA -0.118 4.522 4.640 0.000 0.000 0.199 9 D C 1.677 177.857 176.300 -0.201 0.000 0.984 9 D CA 1.169 55.082 54.000 -0.145 0.000 0.834 9 D CB 0.037 40.818 40.800 -0.032 0.000 0.955 9 D HN 0.270 nan 8.370 nan 0.000 0.465 10 K N 0.438 120.725 120.400 -0.189 0.000 2.097 10 K HA 0.023 4.343 4.320 0.000 0.000 0.205 10 K C 2.055 178.446 176.600 -0.349 0.000 1.050 10 K CA 1.045 57.209 56.287 -0.204 0.000 0.938 10 K CB 0.031 32.442 32.500 -0.148 0.000 0.718 10 K HN 0.017 nan 8.250 nan 0.000 0.442 11 A N 1.172 123.708 122.820 -0.473 0.000 1.872 11 A HA -0.068 4.252 4.320 0.000 0.000 0.214 11 A C 2.086 178.910 177.584 -1.266 0.000 1.187 11 A CA 1.040 52.563 52.037 -0.857 0.000 0.614 11 A CB -0.561 17.996 19.000 -0.738 0.000 0.826 11 A HN 0.133 nan 8.150 nan 0.000 0.442 12 L N -0.767 119.902 121.223 -0.924 0.000 2.131 12 L HA -0.190 4.150 4.340 0.000 0.000 0.210 12 L C 2.600 179.093 176.870 -0.629 0.000 1.092 12 L CA 1.682 55.977 54.840 -0.908 0.000 0.759 12 L CB -0.418 40.826 42.059 -1.357 0.000 0.903 12 L HN 0.567 nan 8.230 nan 0.000 0.435 13 E N 0.374 120.325 120.200 -0.415 0.000 2.051 13 E HA -0.266 4.084 4.350 0.000 0.000 0.192 13 E C 2.049 178.585 176.600 -0.107 0.000 0.991 13 E CA 1.352 57.703 56.400 -0.082 0.000 0.799 13 E CB -0.035 29.631 29.700 -0.057 0.000 0.748 13 E HN 0.441 nan 8.360 nan 0.000 0.449 14 N N -0.280 118.267 118.700 -0.254 0.000 2.106 14 N HA -0.158 4.583 4.740 0.000 0.000 0.188 14 N C 1.747 177.225 175.510 -0.053 0.000 1.029 14 N CA 1.127 54.066 53.050 -0.185 0.000 0.848 14 N CB -0.175 38.145 38.487 -0.278 0.000 1.007 14 N HN 0.081 nan 8.380 nan 0.000 0.423 15 F N 1.876 121.765 119.950 -0.102 0.000 2.126 15 F HA -0.049 4.478 4.527 0.000 0.000 0.299 15 F C 2.683 178.464 175.800 -0.032 0.000 1.096 15 F CA 0.847 58.797 58.000 -0.084 0.000 1.255 15 F CB -0.974 37.940 39.000 -0.143 0.000 0.997 15 F HN 0.112 nan 8.300 nan 0.000 0.479 16 K N 0.315 120.818 120.400 0.171 0.000 2.025 16 K HA -0.082 4.238 4.320 0.000 0.000 0.207 16 K C 2.275 178.939 176.600 0.107 0.000 1.049 16 K CA 1.194 57.577 56.287 0.160 0.000 0.933 16 K CB -0.288 32.356 32.500 0.240 0.000 0.714 16 K HN 0.159 nan 8.250 nan 0.000 0.438 17 A N 1.409 124.277 122.820 0.080 0.000 1.930 17 A HA -0.111 4.209 4.320 0.000 0.000 0.217 17 A C 1.578 179.192 177.584 0.049 0.000 1.175 17 A CA 1.477 53.546 52.037 0.052 0.000 0.627 17 A CB -0.346 18.672 19.000 0.031 0.000 0.815 17 A HN 0.377 nan 8.150 nan 0.000 0.443 18 N N -0.371 118.365 118.700 0.061 0.000 2.336 18 N HA 0.007 4.748 4.740 0.000 0.000 0.189 18 N C -0.329 175.217 175.510 0.061 0.000 1.113 18 N CA 0.386 53.471 53.050 0.058 0.000 0.858 18 N CB 0.017 38.544 38.487 0.065 0.000 0.970 18 N HN 0.514 nan 8.380 nan 0.000 0.471 19 Q N 0.153 119.996 119.800 0.072 0.000 2.457 19 Q HA -0.141 4.199 4.340 0.000 0.000 0.283 19 Q C -0.722 175.303 176.000 0.041 0.000 1.234 19 Q CA 0.520 56.358 55.803 0.057 0.000 0.877 19 Q CB -2.200 26.562 28.738 0.040 0.000 1.250 19 Q HN 0.263 nan 8.270 nan 0.000 0.481 20 T N 1.405 115.994 114.554 0.058 0.000 2.932 20 T HA 0.050 4.400 4.350 0.000 0.000 0.312 20 T C 0.474 175.136 174.700 -0.064 0.000 1.071 20 T CA -0.191 61.917 62.100 0.013 0.000 1.128 20 T CB 0.687 69.589 68.868 0.057 0.000 0.984 20 T HN 0.042 nan 8.240 nan 0.000 0.549 21 E N 2.552 122.708 120.200 -0.074 0.000 2.070 21 E HA 0.263 4.613 4.350 0.000 0.000 0.282 21 E C -0.548 175.951 176.600 -0.168 0.000 1.104 21 E CA -0.099 56.246 56.400 -0.091 0.000 0.876 21 E CB 0.625 30.288 29.700 -0.062 0.000 1.055 21 E HN 0.273 nan 8.360 nan 0.000 0.401 22 V N 3.253 123.040 119.914 -0.211 0.000 2.513 22 V HA 0.301 4.421 4.120 0.000 0.000 0.299 22 V C 0.343 176.329 176.094 -0.181 0.000 1.035 22 V CA -0.668 61.452 62.300 -0.300 0.000 0.889 22 V CB 2.126 33.680 31.823 -0.449 0.000 0.988 22 V HN 0.512 nan 8.190 nan 0.000 0.440 23 T N 4.164 118.631 114.554 -0.144 0.000 2.749 23 T HA 0.469 4.820 4.350 0.000 0.000 0.287 23 T C -0.266 174.344 174.700 -0.150 0.000 0.970 23 T CA -0.253 61.748 62.100 -0.165 0.000 0.980 23 T CB 1.288 70.081 68.868 -0.125 0.000 0.924 23 T HN 0.353 nan 8.240 nan 0.000 0.456 24 V N 4.968 124.710 119.914 -0.286 0.000 2.383 24 V HA 0.436 4.556 4.120 0.000 0.000 0.275 24 V C -0.443 175.296 176.094 -0.592 0.000 1.036 24 V CA -0.674 61.387 62.300 -0.398 0.000 0.889 24 V CB 0.389 31.921 31.823 -0.486 0.000 0.985 24 V HN 0.766 nan 8.190 nan 0.000 0.459 25 F N 4.451 124.126 119.950 -0.457 0.000 2.420 25 F HA 0.606 5.134 4.527 0.001 0.000 0.342 25 F C 0.168 175.727 175.800 -0.402 0.000 1.113 25 F CA -0.307 57.508 58.000 -0.308 0.000 1.059 25 F CB 1.177 40.075 39.000 -0.169 0.000 1.128 25 F HN 0.317 nan 8.300 nan 0.000 0.475 26 F N 2.247 122.269 119.950 0.120 0.000 2.375 26 F HA 0.299 4.826 4.527 0.000 0.000 0.317 26 F C 1.325 177.202 175.800 0.127 0.000 1.124 26 F CA -0.623 57.447 58.000 0.116 0.000 1.050 26 F CB 0.502 39.592 39.000 0.151 0.000 1.314 26 F HN 0.318 nan 8.300 nan 0.000 0.511 27 L N 0.978 122.388 121.223 0.312 0.000 2.191 27 L HA -0.211 4.129 4.340 0.000 0.000 0.212 27 L C 1.874 178.855 176.870 0.185 0.000 1.103 27 L CA 1.139 56.096 54.840 0.197 0.000 0.769 27 L CB -0.593 41.565 42.059 0.166 0.000 0.908 27 L HN 0.665 nan 8.230 nan 0.000 0.438 28 N N 0.172 119.004 118.700 0.220 0.000 2.398 28 N HA -0.016 4.724 4.740 0.000 0.000 0.188 28 N C 1.259 176.890 175.510 0.202 0.000 1.122 28 N CA 0.961 54.112 53.050 0.168 0.000 0.866 28 N CB 0.486 39.044 38.487 0.120 0.000 0.970 28 N HN 0.292 nan 8.380 nan 0.000 0.462 29 G N -0.436 108.525 108.800 0.268 0.000 2.213 29 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 29 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 29 G C -0.174 174.916 174.900 0.317 0.000 0.991 29 G CA 0.062 45.332 45.100 0.284 0.000 0.629 29 G HN 0.429 nan 8.290 nan 0.000 0.517 30 F N 2.948 123.005 119.950 0.178 0.000 2.496 30 F HA 0.547 5.074 4.527 -0.000 0.000 0.344 30 F C 0.726 176.592 175.800 0.111 0.000 1.155 30 F CA 0.567 58.635 58.000 0.113 0.000 1.302 30 F CB 0.679 39.700 39.000 0.034 0.000 1.159 30 F HN 0.511 nan 8.300 nan 0.000 0.595 31 Q N 6.031 125.216 119.800 -1.024 0.000 2.397 31 Q HA 0.544 4.884 4.340 0.000 0.000 0.275 31 Q C -1.716 173.710 176.000 -0.956 0.000 1.090 31 Q CA -1.139 54.070 55.803 -0.991 0.000 0.809 31 Q CB 2.681 30.570 28.738 -1.415 0.000 1.362 31 Q HN 0.873 nan 8.270 nan 0.000 0.431 32 M N 2.236 121.546 119.600 -0.484 0.000 2.213 32 M HA 0.425 4.905 4.480 0.000 0.000 0.286 32 M C -1.898 174.250 176.300 -0.255 0.000 1.008 32 M CA -0.491 54.656 55.300 -0.256 0.000 0.937 32 M CB 2.243 34.879 32.600 0.060 0.000 1.600 32 M HN 0.769 nan 8.290 nan 0.000 0.450 33 K N 3.734 124.006 120.400 -0.214 0.000 2.185 33 K HA 0.830 5.150 4.320 0.000 0.000 0.269 33 K C -0.657 175.879 176.600 -0.105 0.000 0.987 33 K CA -0.223 55.967 56.287 -0.162 0.000 0.865 33 K CB 1.497 33.910 32.500 -0.145 0.000 1.090 33 K HN 0.917 nan 8.250 nan 0.000 0.450 34 G N 1.343 110.091 108.800 -0.086 0.000 2.500 34 G HA2 0.338 4.298 3.960 0.000 0.000 0.299 34 G HA3 0.338 4.298 3.960 0.000 0.000 0.299 34 G C -1.789 173.091 174.900 -0.033 0.000 1.242 34 G CA -0.563 44.513 45.100 -0.040 0.000 0.859 34 G HN 0.407 nan 8.290 nan 0.000 0.481 35 V N 0.821 120.740 119.914 0.007 0.000 2.540 35 V HA 0.449 4.569 4.120 0.000 0.000 0.302 35 V C -0.062 176.065 176.094 0.055 0.000 1.035 35 V CA -0.547 61.764 62.300 0.018 0.000 0.873 35 V CB 1.559 33.399 31.823 0.029 0.000 0.992 35 V HN 0.577 nan 8.190 nan 0.000 0.428 36 I N 4.197 124.809 120.570 0.070 0.000 2.436 36 I HA 0.180 4.350 4.170 0.000 0.000 0.289 36 I C 1.185 177.384 176.117 0.137 0.000 1.083 36 I CA 0.078 61.452 61.300 0.123 0.000 1.372 36 I CB 0.796 38.888 38.000 0.153 0.000 1.408 36 I HN 0.679 nan 8.210 nan 0.000 0.516 37 E N 5.434 125.711 120.200 0.128 0.000 2.216 37 E HA 0.037 4.387 4.350 0.000 0.000 0.192 37 E C 0.208 176.867 176.600 0.099 0.000 0.973 37 E CA 0.552 57.011 56.400 0.099 0.000 0.851 37 E CB 0.495 30.238 29.700 0.071 0.000 0.804 37 E HN 0.813 nan 8.360 nan 0.000 0.477 38 E N -1.013 119.265 120.200 0.130 0.000 2.409 38 E HA 0.391 4.741 4.350 0.000 0.000 0.280 38 E C -1.311 175.377 176.600 0.146 0.000 1.079 38 E CA -0.919 55.513 56.400 0.053 0.000 0.840 38 E CB 1.355 31.038 29.700 -0.028 0.000 1.309 38 E HN -0.061 nan 8.360 nan 0.000 0.447 39 Y N -0.544 119.770 120.300 0.023 0.000 2.702 39 Y HA 0.688 5.238 4.550 0.000 0.000 0.336 39 Y C -1.876 174.032 175.900 0.013 0.000 1.203 39 Y CA -0.618 57.499 58.100 0.028 0.000 1.072 39 Y CB 1.123 39.599 38.460 0.027 0.000 1.327 39 Y HN 0.831 nan 8.280 nan 0.000 0.456 40 D N -0.501 119.970 120.400 0.117 0.000 3.057 40 D HA 0.206 4.846 4.640 0.000 0.000 0.328 40 D C 0.206 176.540 176.300 0.056 0.000 1.317 40 D CA -0.433 53.588 54.000 0.035 0.000 0.973 40 D CB 0.516 41.303 40.800 -0.022 0.000 1.424 40 D HN 0.682 nan 8.370 nan 0.000 0.569 41 K N -0.800 119.531 120.400 -0.115 0.000 2.152 41 K HA -0.174 4.146 4.320 0.000 0.000 0.206 41 K C 0.931 177.317 176.600 -0.356 0.000 1.048 41 K CA 1.583 57.673 56.287 -0.328 0.000 0.933 41 K CB -0.490 31.614 32.500 -0.661 0.000 0.721 41 K HN 0.384 nan 8.250 nan 0.000 0.447 42 Y N 0.677 121.063 120.300 0.143 0.000 2.483 42 Y HA 0.200 4.750 4.550 0.000 0.000 0.258 42 Y C 0.893 176.903 175.900 0.184 0.000 1.083 42 Y CA -0.642 57.564 58.100 0.177 0.000 1.283 42 Y CB 0.946 39.529 38.460 0.205 0.000 1.178 42 Y HN -0.007 nan 8.280 nan 0.000 0.515 43 V N -2.819 117.250 119.914 0.258 0.000 3.130 43 V HA 0.877 4.997 4.120 0.000 0.000 0.310 43 V C -0.984 175.212 176.094 0.170 0.000 1.158 43 V CA -1.355 61.037 62.300 0.154 0.000 1.029 43 V CB 2.217 34.056 31.823 0.028 0.000 1.057 43 V HN -0.331 nan 8.190 nan 0.000 0.436 44 V N 1.305 121.308 119.914 0.148 0.000 2.709 44 V HA 0.672 4.792 4.120 0.000 0.000 0.308 44 V C -0.129 176.050 176.094 0.142 0.000 1.062 44 V CA -0.129 62.289 62.300 0.196 0.000 0.901 44 V CB 1.955 33.920 31.823 0.236 0.000 1.003 44 V HN 1.154 nan 8.190 nan 0.000 0.425 45 S N 4.615 120.401 115.700 0.144 0.000 2.429 45 S HA 0.728 5.198 4.470 0.000 0.000 0.302 45 S C -1.040 173.643 174.600 0.139 0.000 1.115 45 S CA -0.410 57.859 58.200 0.115 0.000 1.095 45 S CB 0.696 63.943 63.200 0.078 0.000 0.987 45 S HN 0.601 nan 8.310 nan 0.000 0.474 46 L N 5.554 126.874 121.223 0.163 0.000 2.349 46 L HA 0.613 4.953 4.340 0.000 0.000 0.278 46 L C -0.975 176.029 176.870 0.223 0.000 0.996 46 L CA -0.322 54.611 54.840 0.156 0.000 0.825 46 L CB 1.510 43.638 42.059 0.114 0.000 1.243 46 L HN 0.605 nan 8.230 nan 0.000 0.412 47 N N 2.521 121.315 118.700 0.156 0.000 2.444 47 N HA 0.573 5.313 4.740 0.000 0.000 0.271 47 N C -1.143 174.457 175.510 0.150 0.000 1.069 47 N CA 0.005 53.154 53.050 0.165 0.000 0.965 47 N CB 1.374 39.917 38.487 0.092 0.000 1.092 47 N HN 0.516 nan 8.380 nan 0.000 0.476 48 S N 1.636 117.472 115.700 0.227 0.000 2.572 48 S HA 0.210 4.680 4.470 0.000 0.000 0.274 48 S C -1.013 173.696 174.600 0.180 0.000 1.150 48 S CA -0.573 57.706 58.200 0.133 0.000 0.944 48 S CB 0.449 63.635 63.200 -0.023 0.000 1.071 48 S HN 0.651 nan 8.310 nan 0.000 0.479 49 Q N 2.564 122.419 119.800 0.092 0.000 2.416 49 Q HA -0.235 4.105 4.340 0.000 0.000 0.319 49 Q C 0.978 177.026 176.000 0.079 0.000 1.318 49 Q CA 1.053 56.901 55.803 0.076 0.000 0.915 49 Q CB -1.832 26.950 28.738 0.074 0.000 1.184 49 Q HN 1.720 nan 8.270 nan 0.000 0.444 50 G N -0.715 108.125 108.800 0.067 0.000 2.184 50 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 50 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 50 G C 0.013 174.931 174.900 0.029 0.000 0.975 50 G CA 0.810 45.936 45.100 0.043 0.000 0.642 50 G HN 0.333 nan 8.290 nan 0.000 0.536 51 K N -0.221 120.208 120.400 0.048 0.000 2.385 51 K HA 0.516 4.836 4.320 0.000 0.000 0.248 51 K C -0.050 176.472 176.600 -0.129 0.000 0.955 51 K CA -0.781 55.464 56.287 -0.070 0.000 0.816 51 K CB 1.607 34.009 32.500 -0.164 0.000 1.250 51 K HN 0.222 nan 8.250 nan 0.000 0.434 52 Q N 1.468 121.144 119.800 -0.207 0.000 2.261 52 Q HA 0.213 4.553 4.340 0.000 0.000 0.252 52 Q C -1.065 174.704 176.000 -0.386 0.000 0.915 52 Q CA -0.189 55.526 55.803 -0.148 0.000 0.915 52 Q CB 0.857 29.546 28.738 -0.083 0.000 1.204 52 Q HN 0.425 nan 8.270 nan 0.000 0.421 53 H N 1.079 120.169 119.070 0.033 0.000 2.744 53 H HA 0.341 4.897 4.556 0.000 0.000 0.339 53 H C -1.361 173.983 175.328 0.026 0.000 1.004 53 H CA -0.705 55.366 56.048 0.038 0.000 1.257 53 H CB 1.115 30.925 29.762 0.081 0.000 1.552 53 H HN 0.333 nan 8.280 nan 0.000 0.522 54 L N 4.670 125.932 121.223 0.066 0.000 2.262 54 L HA 0.481 4.821 4.340 0.000 0.000 0.288 54 L C -1.190 175.652 176.870 -0.047 0.000 1.035 54 L CA -0.134 54.699 54.840 -0.011 0.000 0.820 54 L CB -0.000 42.006 42.059 -0.088 0.000 1.204 54 L HN 0.606 nan 8.230 nan 0.000 0.424 55 I N 5.239 125.810 120.570 0.000 0.000 2.404 55 I HA 0.260 4.430 4.170 0.000 0.000 0.293 55 I C -0.864 175.227 176.117 -0.042 0.000 0.992 55 I CA -0.791 60.540 61.300 0.053 0.000 1.149 55 I CB 1.201 39.316 38.000 0.191 0.000 1.315 55 I HN 0.425 nan 8.210 nan 0.000 0.446 56 Y N 5.464 125.752 120.300 -0.020 0.000 2.377 56 Y HA 0.120 4.670 4.550 0.001 0.000 0.330 56 Y C 1.435 177.248 175.900 -0.145 0.000 1.108 56 Y CA -0.139 57.835 58.100 -0.209 0.000 1.308 56 Y CB 0.700 38.678 38.460 -0.804 0.000 1.216 56 Y HN 0.478 nan 8.280 nan 0.000 0.518 57 K N 1.463 121.955 120.400 0.153 0.000 2.211 57 K HA -0.210 4.110 4.320 0.000 0.000 0.204 57 K C 1.755 178.450 176.600 0.159 0.000 1.047 57 K CA 1.519 57.897 56.287 0.151 0.000 0.935 57 K CB -0.186 32.435 32.500 0.202 0.000 0.728 57 K HN 0.851 nan 8.250 nan 0.000 0.452 58 H N -1.383 117.821 119.070 0.223 0.000 2.521 58 H HA 0.066 4.622 4.556 0.000 0.000 0.286 58 H C 1.423 176.833 175.328 0.136 0.000 1.034 58 H CA 0.894 57.027 56.048 0.141 0.000 1.278 58 H CB 0.080 29.887 29.762 0.075 0.000 1.386 58 H HN 0.133 nan 8.280 nan 0.000 0.567 59 A N 1.364 124.357 122.820 0.288 0.000 2.308 59 A HA 0.290 4.610 4.320 0.000 0.000 0.217 59 A C 0.940 178.667 177.584 0.238 0.000 1.216 59 A CA -0.423 51.816 52.037 0.338 0.000 0.864 59 A CB 0.038 19.280 19.000 0.404 0.000 0.902 59 A HN 0.239 nan 8.150 nan 0.000 0.499 60 I N -0.398 120.212 120.570 0.067 0.000 2.440 60 I HA 0.187 4.357 4.170 0.000 0.000 0.294 60 I C 1.473 177.532 176.117 -0.097 0.000 0.995 60 I CA -0.219 60.989 61.300 -0.152 0.000 1.306 60 I CB 1.917 39.720 38.000 -0.327 0.000 1.407 60 I HN 0.207 nan 8.210 nan 0.000 0.501 61 S N 3.137 118.765 115.700 -0.120 0.000 2.444 61 S HA 0.194 4.664 4.470 0.000 0.000 0.223 61 S C 0.606 175.132 174.600 -0.123 0.000 1.054 61 S CA 0.587 58.751 58.200 -0.061 0.000 0.947 61 S CB 0.389 63.595 63.200 0.010 0.000 0.850 61 S HN 0.755 nan 8.310 nan 0.000 0.527 62 T N 0.675 115.122 114.554 -0.178 0.000 2.894 62 T HA 0.544 4.894 4.350 0.000 0.000 0.309 62 T C -2.067 172.505 174.700 -0.214 0.000 1.208 62 T CA -0.416 61.592 62.100 -0.153 0.000 1.016 62 T CB 1.315 70.103 68.868 -0.133 0.000 1.192 62 T HN 0.199 nan 8.240 nan 0.000 0.491 63 Y N 0.840 121.161 120.300 0.034 0.000 2.352 63 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 63 Y C 0.668 176.572 175.900 0.007 0.000 0.992 63 Y CA -0.686 57.419 58.100 0.008 0.000 1.100 63 Y CB 1.958 40.449 38.460 0.052 0.000 1.192 63 Y HN 0.509 nan 8.280 nan 0.000 0.458 64 T N 3.781 118.411 114.554 0.127 0.000 2.876 64 T HA 0.675 5.026 4.350 0.000 0.000 0.289 64 T C -0.804 173.880 174.700 -0.027 0.000 1.014 64 T CA -0.777 61.366 62.100 0.071 0.000 0.986 64 T CB 1.318 70.251 68.868 0.108 0.000 1.021 64 T HN 0.495 nan 8.240 nan 0.000 0.458 65 V N -0.023 119.876 119.914 -0.025 0.000 3.040 65 V HA 0.896 5.016 4.120 0.000 0.000 0.312 65 V C -0.434 175.656 176.094 -0.008 0.000 1.115 65 V CA -1.154 61.108 62.300 -0.064 0.000 0.998 65 V CB 2.010 33.789 31.823 -0.074 0.000 1.042 65 V HN 0.717 nan 8.190 nan 0.000 0.433 66 E N 0.000 120.192 120.200 -0.014 0.000 2.725 66 E HA 0.000 4.350 4.350 0.000 0.000 0.291 66 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 66 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440