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 3jtp_1_C DATA FIRST_RESID 7 DATA SEQUENCE KLQFVLRFGD FEDVISLSKL NVNGSKTTLY SFENRYYLYV DFCDMTDEEV DATA SEQUENCE ENQLSIMLEY ANESSISIHR LEEYGKLIIS EHALETIKKH FAS 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.566 176.600 -0.056 0.000 0.988 7 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 7 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 8 L N 2.432 123.693 121.223 0.063 0.000 2.728 8 L HA 0.230 4.570 4.340 0.000 0.000 0.235 8 L C 0.060 177.114 176.870 0.307 0.000 1.197 8 L CA 0.031 55.034 54.840 0.272 0.000 0.992 8 L CB 0.225 42.420 42.059 0.226 0.000 1.263 8 L HN 0.341 nan 8.230 nan 0.000 0.484 9 Q N 0.125 119.935 119.800 0.017 0.000 2.321 9 Q HA 0.598 4.938 4.340 0.000 0.000 0.270 9 Q C -1.362 174.511 176.000 -0.212 0.000 1.032 9 Q CA -0.288 55.487 55.803 -0.047 0.000 0.784 9 Q CB 2.435 31.176 28.738 0.004 0.000 1.264 9 Q HN 0.008 nan 8.270 nan 0.000 0.448 10 F N 0.287 120.225 119.950 -0.021 0.000 2.588 10 F HA 0.589 5.116 4.527 0.000 0.000 0.314 10 F C -0.413 175.457 175.800 0.116 0.000 1.069 10 F CA -1.245 56.805 58.000 0.083 0.000 0.931 10 F CB 1.720 40.798 39.000 0.131 0.000 1.260 10 F HN 0.150 nan 8.300 nan 0.000 0.465 11 V N 3.997 124.121 119.914 0.350 0.000 2.384 11 V HA 0.427 4.547 4.120 0.000 0.000 0.287 11 V C -0.376 175.904 176.094 0.311 0.000 1.020 11 V CA -0.644 61.863 62.300 0.346 0.000 0.850 11 V CB 1.450 33.446 31.823 0.290 0.000 0.987 11 V HN 0.495 nan 8.190 nan 0.000 0.436 12 L N 6.259 127.661 121.223 0.299 0.000 2.317 12 L HA 0.701 5.041 4.340 0.000 0.000 0.281 12 L C 0.223 177.162 176.870 0.115 0.000 1.024 12 L CA -0.726 54.204 54.840 0.150 0.000 0.810 12 L CB 1.619 43.733 42.059 0.092 0.000 1.240 12 L HN 0.711 nan 8.230 nan 0.000 0.427 13 R N 1.944 122.381 120.500 -0.104 0.000 2.514 13 R HA 0.703 5.043 4.340 0.000 0.000 0.301 13 R C -1.628 174.483 176.300 -0.316 0.000 0.962 13 R CA -0.535 55.418 56.100 -0.246 0.000 0.882 13 R CB 1.301 31.470 30.300 -0.219 0.000 1.143 13 R HN 0.271 nan 8.270 nan 0.000 0.452 14 F N 0.905 120.777 119.950 -0.130 0.000 2.482 14 F HA 0.402 4.929 4.527 0.000 0.000 0.331 14 F C 1.393 177.218 175.800 0.041 0.000 1.115 14 F CA -0.705 57.298 58.000 0.006 0.000 0.955 14 F CB 2.435 41.470 39.000 0.058 0.000 1.136 14 F HN 0.868 nan 8.300 nan 0.000 0.452 15 G N 1.060 109.978 108.800 0.196 0.000 2.421 15 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 15 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 15 G C -0.174 174.865 174.900 0.231 0.000 1.171 15 G CA 0.903 46.099 45.100 0.161 0.000 0.775 15 G HN 0.647 nan 8.290 nan 0.000 0.543 16 D N -2.441 118.111 120.400 0.254 0.000 2.547 16 D HA 0.271 4.911 4.640 0.000 0.000 0.231 16 D C 0.486 176.877 176.300 0.152 0.000 1.099 16 D CA -1.401 52.752 54.000 0.254 0.000 0.901 16 D CB 0.676 41.577 40.800 0.168 0.000 1.478 16 D HN -0.086 nan 8.370 nan 0.000 0.471 17 F N 1.112 120.957 119.950 -0.175 0.000 2.202 17 F HA -0.156 4.372 4.527 0.000 0.000 0.301 17 F C 1.827 177.408 175.800 -0.365 0.000 1.082 17 F CA 1.606 59.248 58.000 -0.598 0.000 1.313 17 F CB -0.013 38.593 39.000 -0.658 0.000 1.024 17 F HN 0.335 nan 8.300 nan 0.000 0.495 18 E N -0.125 119.954 120.200 -0.201 0.000 2.204 18 E HA -0.191 4.159 4.350 0.000 0.000 0.195 18 E C 1.705 178.165 176.600 -0.234 0.000 0.990 18 E CA 1.284 57.545 56.400 -0.231 0.000 0.821 18 E CB -0.651 29.021 29.700 -0.047 0.000 0.750 18 E HN 0.479 nan 8.360 nan 0.000 0.477 19 D N 0.658 120.993 120.400 -0.108 0.000 2.183 19 D HA -0.066 4.574 4.640 0.000 0.000 0.203 19 D C 2.144 178.311 176.300 -0.222 0.000 0.969 19 D CA 0.498 54.520 54.000 0.036 0.000 0.842 19 D CB -0.125 40.902 40.800 0.379 0.000 0.957 19 D HN 0.024 nan 8.370 nan 0.000 0.484 20 V N 1.413 120.985 119.914 -0.570 0.000 2.295 20 V HA -0.219 3.902 4.120 0.000 0.000 0.246 20 V C 2.523 178.188 176.094 -0.715 0.000 1.049 20 V CA 1.126 62.877 62.300 -0.916 0.000 1.024 20 V CB -0.374 30.779 31.823 -1.117 0.000 0.648 20 V HN 0.201 nan 8.190 nan 0.000 0.447 21 I N 0.025 120.113 120.570 -0.803 0.000 2.179 21 I HA -0.234 3.936 4.170 0.000 0.000 0.242 21 I C 2.597 178.483 176.117 -0.386 0.000 1.088 21 I CA 1.690 62.648 61.300 -0.571 0.000 1.357 21 I CB -0.505 37.172 38.000 -0.538 0.000 1.051 21 I HN 0.273 nan 8.210 nan 0.000 0.409 22 S N 0.868 116.328 115.700 -0.399 0.000 2.368 22 S HA -0.159 4.311 4.470 0.000 0.000 0.225 22 S C 2.033 176.284 174.600 -0.581 0.000 1.030 22 S CA 1.164 59.118 58.200 -0.410 0.000 0.999 22 S CB -0.383 62.596 63.200 -0.370 0.000 0.844 22 S HN 0.385 nan 8.310 nan 0.000 0.459 23 L N 1.710 122.500 121.223 -0.721 0.000 2.046 23 L HA -0.152 4.188 4.340 0.000 0.000 0.208 23 L C 2.634 179.343 176.870 -0.269 0.000 1.077 23 L CA 1.803 56.327 54.840 -0.527 0.000 0.747 23 L CB -0.644 41.252 42.059 -0.272 0.000 0.896 23 L HN 0.500 nan 8.230 nan 0.000 0.432 24 S N -0.505 115.039 115.700 -0.258 0.000 2.419 24 S HA -0.267 4.203 4.470 0.000 0.000 0.233 24 S C 1.924 176.454 174.600 -0.117 0.000 1.016 24 S CA 1.408 59.510 58.200 -0.163 0.000 0.974 24 S CB -0.289 62.813 63.200 -0.164 0.000 0.786 24 S HN 0.374 nan 8.310 nan 0.000 0.492 25 K N 0.359 120.676 120.400 -0.139 0.000 2.362 25 K HA 0.164 4.485 4.320 0.000 0.000 0.200 25 K C 1.427 177.989 176.600 -0.064 0.000 1.046 25 K CA 0.652 56.885 56.287 -0.090 0.000 0.952 25 K CB -0.382 32.062 32.500 -0.093 0.000 0.753 25 K HN 0.317 nan 8.250 nan 0.000 0.466 26 L N 1.417 122.596 121.223 -0.074 0.000 2.554 26 L HA 0.145 4.485 4.340 0.000 0.000 0.226 26 L C -0.423 176.439 176.870 -0.013 0.000 1.137 26 L CA 0.865 55.687 54.840 -0.031 0.000 0.863 26 L CB -1.410 40.639 42.059 -0.016 0.000 0.985 26 L HN 0.327 nan 8.230 nan 0.000 0.451 27 N N -1.856 116.831 118.700 -0.022 0.000 2.705 27 N HA -0.198 4.542 4.740 0.000 0.000 0.255 27 N C 0.755 176.270 175.510 0.009 0.000 1.008 27 N CA 0.331 53.377 53.050 -0.007 0.000 0.742 27 N CB -0.763 37.722 38.487 -0.004 0.000 0.906 27 N HN 0.111 nan 8.380 nan 0.000 0.541 28 V N 0.709 120.631 119.914 0.014 0.000 2.693 28 V HA -0.024 4.096 4.120 0.000 0.000 0.223 28 V C 1.553 177.674 176.094 0.045 0.000 1.131 28 V CA 1.211 63.536 62.300 0.042 0.000 1.177 28 V CB -0.331 31.527 31.823 0.059 0.000 0.852 28 V HN 0.808 nan 8.190 nan 0.000 0.507 29 N N 0.166 118.885 118.700 0.032 0.000 2.653 29 N HA -0.183 4.557 4.740 0.000 0.000 0.248 29 N C 0.593 176.087 175.510 -0.026 0.000 1.154 29 N CA 0.473 53.520 53.050 -0.004 0.000 0.780 29 N CB -1.699 36.781 38.487 -0.011 0.000 1.155 29 N HN 0.660 nan 8.380 nan 0.000 0.570 30 G N -0.638 108.185 108.800 0.039 0.000 2.361 30 G HA2 0.407 4.367 3.960 0.000 0.000 0.260 30 G HA3 0.407 4.367 3.960 0.000 0.000 0.260 30 G C 0.345 175.143 174.900 -0.171 0.000 1.261 30 G CA 0.266 45.400 45.100 0.057 0.000 0.897 30 G HN 0.218 nan 8.290 nan 0.000 0.499 31 S N 0.852 116.453 115.700 -0.166 0.000 2.818 31 S HA 0.150 4.620 4.470 0.000 0.000 0.251 31 S C 0.930 175.494 174.600 -0.060 0.000 1.083 31 S CA -0.017 58.158 58.200 -0.041 0.000 0.871 31 S CB 0.268 63.484 63.200 0.027 0.000 0.831 31 S HN 0.600 nan 8.310 nan 0.000 0.470 32 K N 3.125 123.461 120.400 -0.105 0.000 2.211 32 K HA 0.419 4.739 4.320 0.000 0.000 0.275 32 K C -0.991 175.522 176.600 -0.145 0.000 1.024 32 K CA -0.115 56.124 56.287 -0.080 0.000 0.887 32 K CB 0.902 33.377 32.500 -0.042 0.000 1.084 32 K HN 0.252 nan 8.250 nan 0.000 0.463 33 T N 0.066 114.573 114.554 -0.078 0.000 2.861 33 T HA 0.437 4.787 4.350 0.000 0.000 0.287 33 T C -0.573 174.128 174.700 0.002 0.000 1.003 33 T CA -0.748 61.314 62.100 -0.063 0.000 0.977 33 T CB 1.770 70.602 68.868 -0.060 0.000 0.996 33 T HN 0.355 nan 8.240 nan 0.000 0.448 34 T N 3.167 117.775 114.554 0.089 0.000 2.848 34 T HA 0.575 4.925 4.350 0.000 0.000 0.285 34 T C -1.135 173.625 174.700 0.100 0.000 0.995 34 T CA -0.620 61.525 62.100 0.074 0.000 0.970 34 T CB 1.367 70.347 68.868 0.186 0.000 0.976 34 T HN 0.711 nan 8.240 nan 0.000 0.441 35 L N 4.294 125.497 121.223 -0.034 0.000 2.296 35 L HA 0.679 5.019 4.340 0.000 0.000 0.286 35 L C -1.642 175.178 176.870 -0.082 0.000 1.023 35 L CA -0.330 54.533 54.840 0.038 0.000 0.812 35 L CB 0.453 42.528 42.059 0.027 0.000 1.223 35 L HN 0.601 nan 8.230 nan 0.000 0.421 36 Y N 1.842 122.277 120.300 0.225 0.000 2.562 36 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 36 Y C 0.204 176.283 175.900 0.298 0.000 1.025 36 Y CA -0.462 57.768 58.100 0.218 0.000 1.082 36 Y CB 2.352 40.922 38.460 0.183 0.000 1.264 36 Y HN 0.658 nan 8.280 nan 0.000 0.478 37 S N 1.307 117.229 115.700 0.370 0.000 2.536 37 S HA 0.784 5.254 4.470 0.000 0.000 0.298 37 S C -1.485 173.302 174.600 0.311 0.000 1.083 37 S CA -0.707 57.604 58.200 0.186 0.000 0.995 37 S CB 2.094 65.158 63.200 -0.227 0.000 1.058 37 S HN 0.524 nan 8.310 nan 0.000 0.488 38 F N 1.472 121.522 119.950 0.167 0.000 2.588 38 F HA 0.456 4.983 4.527 0.000 0.000 0.318 38 F C -0.341 175.514 175.800 0.092 0.000 1.155 38 F CA -0.462 57.595 58.000 0.095 0.000 0.967 38 F CB 1.290 40.282 39.000 -0.013 0.000 1.236 38 F HN 0.756 nan 8.300 nan 0.000 0.455 39 E N 5.591 125.329 120.200 -0.771 0.000 2.149 39 E HA -0.373 3.977 4.350 0.000 0.000 0.191 39 E C 0.236 176.668 176.600 -0.280 0.000 1.384 39 E CA 1.400 57.428 56.400 -0.621 0.000 0.698 39 E CB -1.124 28.026 29.700 -0.917 0.000 1.086 39 E HN 0.953 nan 8.360 nan 0.000 0.338 40 N N -0.807 117.756 118.700 -0.229 0.000 2.782 40 N HA -0.231 4.510 4.740 0.000 0.000 0.251 40 N C -0.440 174.999 175.510 -0.119 0.000 1.101 40 N CA 1.185 54.132 53.050 -0.172 0.000 0.764 40 N CB -0.086 38.348 38.487 -0.088 0.000 1.122 40 N HN 0.325 nan 8.380 nan 0.000 0.561 41 R N -0.257 120.173 120.500 -0.115 0.000 2.854 41 R HA 0.466 4.807 4.340 0.000 0.000 0.271 41 R C -1.032 175.148 176.300 -0.201 0.000 0.996 41 R CA -0.449 55.615 56.100 -0.059 0.000 0.961 41 R CB 0.998 31.298 30.300 0.000 0.000 1.182 41 R HN 0.026 nan 8.270 nan 0.000 0.479 42 Y N 0.144 120.457 120.300 0.021 0.000 2.446 42 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 42 Y C -0.604 175.297 175.900 0.003 0.000 1.055 42 Y CA -0.702 57.473 58.100 0.125 0.000 1.101 42 Y CB 1.637 40.160 38.460 0.104 0.000 1.221 42 Y HN 0.388 nan 8.280 nan 0.000 0.460 43 Y N 2.321 122.898 120.300 0.463 0.000 2.373 43 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 43 Y C -0.741 175.410 175.900 0.418 0.000 0.979 43 Y CA -0.781 57.579 58.100 0.434 0.000 1.080 43 Y CB 1.579 40.230 38.460 0.318 0.000 1.190 43 Y HN 0.370 nan 8.280 nan 0.000 0.446 44 L N 4.850 126.400 121.223 0.546 0.000 2.276 44 L HA 0.305 4.646 4.340 0.000 0.000 0.286 44 L C -1.072 176.031 176.870 0.388 0.000 1.024 44 L CA -0.941 54.139 54.840 0.399 0.000 0.826 44 L CB 0.709 42.996 42.059 0.380 0.000 1.211 44 L HN 0.685 nan 8.230 nan 0.000 0.422 45 Y N 5.215 125.658 120.300 0.237 0.000 2.436 45 Y HA 0.294 4.844 4.550 0.000 0.000 0.343 45 Y C -0.528 175.414 175.900 0.071 0.000 1.008 45 Y CA -0.340 57.855 58.100 0.160 0.000 1.241 45 Y CB 0.859 39.410 38.460 0.152 0.000 1.153 45 Y HN 0.222 nan 8.280 nan 0.000 0.521 46 V N 6.834 126.508 119.914 -0.399 0.000 2.370 46 V HA 0.205 4.325 4.120 0.000 0.000 0.283 46 V C -0.629 175.025 176.094 -0.734 0.000 1.023 46 V CA -0.817 61.164 62.300 -0.532 0.000 0.857 46 V CB 1.432 32.953 31.823 -0.503 0.000 0.985 46 V HN 0.671 nan 8.190 nan 0.000 0.443 47 D N 3.345 123.359 120.400 -0.643 0.000 2.392 47 D HA 0.384 5.025 4.640 0.000 0.000 0.228 47 D C -0.104 176.025 176.300 -0.284 0.000 1.074 47 D CA -0.431 53.327 54.000 -0.402 0.000 0.838 47 D CB 1.114 41.772 40.800 -0.238 0.000 1.067 47 D HN 0.346 nan 8.370 nan 0.000 0.511 48 F N 1.994 121.953 119.950 0.015 0.000 2.645 48 F HA 0.118 4.645 4.527 0.000 0.000 0.300 48 F C 0.974 176.796 175.800 0.036 0.000 1.115 48 F CA -0.767 57.255 58.000 0.037 0.000 1.355 48 F CB -0.571 38.478 39.000 0.082 0.000 1.026 48 F HN 0.367 nan 8.300 nan 0.000 0.536 49 C N 0.337 119.728 119.300 0.153 0.000 2.611 49 C HA 0.111 4.571 4.460 0.000 0.000 0.416 49 C C 0.829 175.880 174.990 0.101 0.000 1.366 49 C CA -1.062 58.023 59.018 0.112 0.000 1.761 49 C CB -0.129 27.656 27.740 0.074 0.000 2.619 49 C HN 0.730 nan 8.230 nan 0.000 0.606 50 D N 0.663 121.115 120.400 0.087 0.000 3.051 50 D HA -0.183 4.458 4.640 0.000 0.000 0.218 50 D C -0.420 175.927 176.300 0.079 0.000 1.129 50 D CA 1.387 55.429 54.000 0.070 0.000 0.868 50 D CB -1.208 39.627 40.800 0.059 0.000 1.100 50 D HN 0.900 nan 8.370 nan 0.000 0.429 51 M N 0.408 120.065 119.600 0.095 0.000 2.393 51 M HA 0.248 4.728 4.480 0.000 0.000 0.299 51 M C -0.016 176.307 176.300 0.039 0.000 1.103 51 M CA -0.134 55.217 55.300 0.085 0.000 0.910 51 M CB 1.947 34.644 32.600 0.161 0.000 1.659 51 M HN -0.163 nan 8.290 nan 0.000 0.445 52 T N 2.068 116.630 114.554 0.013 0.000 2.791 52 T HA 0.002 4.352 4.350 0.000 0.000 0.323 52 T C 0.651 175.331 174.700 -0.034 0.000 1.082 52 T CA -0.296 61.800 62.100 -0.006 0.000 1.084 52 T CB 0.320 69.181 68.868 -0.011 0.000 0.992 52 T HN 0.627 nan 8.240 nan 0.000 0.547 53 D N 0.872 121.254 120.400 -0.031 0.000 2.097 53 D HA -0.121 4.519 4.640 0.000 0.000 0.195 53 D C 1.959 178.212 176.300 -0.079 0.000 0.989 53 D CA 1.128 55.099 54.000 -0.048 0.000 0.827 53 D CB -0.209 40.576 40.800 -0.025 0.000 0.966 53 D HN 0.788 nan 8.370 nan 0.000 0.456 54 E N 1.170 121.335 120.200 -0.059 0.000 2.097 54 E HA -0.238 4.112 4.350 0.000 0.000 0.196 54 E C 1.826 178.371 176.600 -0.091 0.000 1.000 54 E CA 1.174 57.535 56.400 -0.064 0.000 0.804 54 E CB 0.072 29.748 29.700 -0.040 0.000 0.740 54 E HN 0.287 nan 8.360 nan 0.000 0.454 55 E N -0.180 119.968 120.200 -0.086 0.000 2.077 55 E HA -0.180 4.170 4.350 0.000 0.000 0.193 55 E C 2.223 178.690 176.600 -0.221 0.000 0.989 55 E CA 1.379 57.721 56.400 -0.097 0.000 0.800 55 E CB 0.060 29.734 29.700 -0.043 0.000 0.746 55 E HN 0.158 nan 8.360 nan 0.000 0.452 56 V N 1.935 121.646 119.914 -0.339 0.000 2.255 56 V HA -0.312 3.809 4.120 0.000 0.000 0.247 56 V C 2.459 178.227 176.094 -0.544 0.000 1.051 56 V CA 2.389 64.256 62.300 -0.721 0.000 1.018 56 V CB -0.668 30.802 31.823 -0.587 0.000 0.641 56 V HN 0.436 nan 8.190 nan 0.000 0.445 57 E N 0.011 120.031 120.200 -0.300 0.000 2.204 57 E HA -0.225 4.126 4.350 0.000 0.000 0.194 57 E C 1.782 178.283 176.600 -0.166 0.000 0.989 57 E CA 1.503 57.774 56.400 -0.214 0.000 0.824 57 E CB -0.294 29.329 29.700 -0.128 0.000 0.756 57 E HN 0.592 nan 8.360 nan 0.000 0.477 58 N N 1.004 119.619 118.700 -0.142 0.000 2.207 58 N HA -0.102 4.638 4.740 0.000 0.000 0.182 58 N C 1.821 177.285 175.510 -0.075 0.000 1.020 58 N CA 1.246 54.243 53.050 -0.088 0.000 0.858 58 N CB -0.244 38.208 38.487 -0.058 0.000 0.991 58 N HN 0.328 nan 8.380 nan 0.000 0.427 59 Q N -0.055 119.687 119.800 -0.096 0.000 2.119 59 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 59 Q C 1.660 177.656 176.000 -0.007 0.000 0.972 59 Q CA 0.725 56.522 55.803 -0.010 0.000 0.847 59 Q CB -0.096 28.696 28.738 0.090 0.000 0.903 59 Q HN 0.179 nan 8.270 nan 0.000 0.433 60 L N 0.461 121.598 121.223 -0.142 0.000 2.056 60 L HA -0.129 4.211 4.340 0.000 0.000 0.207 60 L C 2.459 179.274 176.870 -0.091 0.000 1.078 60 L CA 1.763 56.514 54.840 -0.149 0.000 0.749 60 L CB -1.040 40.804 42.059 -0.358 0.000 0.901 60 L HN 0.102 nan 8.230 nan 0.000 0.433 61 S N -0.856 114.790 115.700 -0.091 0.000 2.400 61 S HA -0.183 4.288 4.470 0.000 0.000 0.232 61 S C 2.062 176.647 174.600 -0.025 0.000 1.025 61 S CA 1.498 59.663 58.200 -0.059 0.000 0.993 61 S CB -0.273 62.893 63.200 -0.056 0.000 0.808 61 S HN 0.422 nan 8.310 nan 0.000 0.478 62 I N 0.668 121.241 120.570 0.004 0.000 2.193 62 I HA -0.151 4.019 4.170 0.000 0.000 0.240 62 I C 2.612 178.802 176.117 0.121 0.000 1.084 62 I CA 1.324 62.660 61.300 0.060 0.000 1.365 62 I CB -0.322 37.722 38.000 0.073 0.000 1.064 62 I HN 0.338 nan 8.210 nan 0.000 0.410 63 M N 0.174 119.839 119.600 0.109 0.000 2.149 63 M HA -0.225 4.256 4.480 0.000 0.000 0.261 63 M C 1.996 178.338 176.300 0.071 0.000 1.064 63 M CA 1.778 57.164 55.300 0.143 0.000 1.102 63 M CB -0.326 32.340 32.600 0.110 0.000 1.369 63 M HN 0.226 nan 8.290 nan 0.000 0.408 64 L N -0.228 120.988 121.223 -0.011 0.000 2.675 64 L HA -0.095 4.245 4.340 0.000 0.000 0.238 64 L C 1.539 178.350 176.870 -0.099 0.000 1.155 64 L CA 0.418 55.216 54.840 -0.070 0.000 0.881 64 L CB -0.499 41.517 42.059 -0.072 0.000 1.008 64 L HN 0.338 nan 8.230 nan 0.000 0.443 65 E N -1.133 119.002 120.200 -0.108 0.000 2.474 65 E HA -0.050 4.300 4.350 0.000 0.000 0.194 65 E C 0.622 176.927 176.600 -0.491 0.000 1.041 65 E CA 0.516 56.740 56.400 -0.294 0.000 0.874 65 E CB 0.389 29.867 29.700 -0.369 0.000 0.914 65 E HN 0.519 nan 8.360 nan 0.000 0.498 66 Y N -0.722 119.539 120.300 -0.064 0.000 2.527 66 Y HA 0.421 4.971 4.550 0.000 0.000 0.247 66 Y C 0.355 176.109 175.900 -0.244 0.000 1.138 66 Y CA -0.294 57.785 58.100 -0.036 0.000 1.228 66 Y CB 1.421 39.958 38.460 0.129 0.000 1.252 66 Y HN -0.076 nan 8.280 nan 0.000 0.531 67 A N -0.158 122.498 122.820 -0.273 0.000 2.599 67 A HA 0.643 4.964 4.320 0.000 0.000 0.290 67 A C -1.461 175.944 177.584 -0.298 0.000 1.101 67 A CA -0.915 50.782 52.037 -0.566 0.000 0.674 67 A CB 0.966 19.185 19.000 -1.301 0.000 1.277 67 A HN 0.197 nan 8.150 nan 0.000 0.419 68 N N 0.073 118.623 118.700 -0.250 0.000 2.384 68 N HA 0.474 5.215 4.740 0.000 0.000 0.301 68 N C -0.692 174.782 175.510 -0.060 0.000 1.133 68 N CA -0.695 52.287 53.050 -0.114 0.000 0.853 68 N CB 1.708 40.158 38.487 -0.063 0.000 1.241 68 N HN 0.785 nan 8.380 nan 0.000 0.502 69 E N 0.378 120.582 120.200 0.006 0.000 2.398 69 E HA 0.139 4.489 4.350 0.000 0.000 0.263 69 E C -0.982 175.678 176.600 0.099 0.000 1.046 69 E CA 0.102 56.552 56.400 0.084 0.000 0.908 69 E CB 0.632 30.403 29.700 0.119 0.000 0.963 69 E HN 0.339 nan 8.360 nan 0.000 0.431 70 S N 1.625 117.414 115.700 0.149 0.000 2.536 70 S HA 0.279 4.749 4.470 0.000 0.000 0.287 70 S C -0.128 174.547 174.600 0.125 0.000 1.101 70 S CA -0.678 57.616 58.200 0.158 0.000 0.950 70 S CB 1.661 65.017 63.200 0.259 0.000 1.056 70 S HN 0.458 nan 8.310 nan 0.000 0.481 71 S N 3.264 119.016 115.700 0.087 0.000 2.575 71 S HA 0.288 4.758 4.470 0.000 0.000 0.215 71 S C 0.527 175.134 174.600 0.011 0.000 0.966 71 S CA -0.203 58.025 58.200 0.045 0.000 0.911 71 S CB -0.340 62.880 63.200 0.034 0.000 0.780 71 S HN 0.706 nan 8.310 nan 0.000 0.514 72 I N 3.641 124.215 120.570 0.007 0.000 2.436 72 I HA 0.059 4.229 4.170 0.000 0.000 0.289 72 I C 0.858 176.912 176.117 -0.106 0.000 1.083 72 I CA -0.328 60.917 61.300 -0.092 0.000 1.372 72 I CB 0.513 38.392 38.000 -0.202 0.000 1.408 72 I HN 0.196 nan 8.210 nan 0.000 0.516 73 S N 5.846 121.470 115.700 -0.127 0.000 2.585 73 S HA 0.082 4.553 4.470 0.000 0.000 0.273 73 S C 1.053 175.489 174.600 -0.273 0.000 1.339 73 S CA -0.645 57.467 58.200 -0.147 0.000 1.028 73 S CB 1.325 64.460 63.200 -0.108 0.000 0.906 73 S HN 0.594 nan 8.310 nan 0.000 0.528 74 I N 1.652 121.998 120.570 -0.373 0.000 2.264 74 I HA -0.171 4.000 4.170 0.000 0.000 0.248 74 I C 2.202 177.972 176.117 -0.579 0.000 1.111 74 I CA 1.805 62.760 61.300 -0.575 0.000 1.382 74 I CB -0.717 36.752 38.000 -0.885 0.000 1.060 74 I HN 0.812 nan 8.210 nan 0.000 0.418 75 H N 0.688 119.570 119.070 -0.314 0.000 2.353 75 H HA -0.084 4.472 4.556 0.000 0.000 0.300 75 H C 2.435 177.559 175.328 -0.340 0.000 1.090 75 H CA 1.604 57.481 56.048 -0.285 0.000 1.327 75 H CB -0.465 29.172 29.762 -0.208 0.000 1.383 75 H HN 0.373 nan 8.280 nan 0.000 0.508 76 R N 0.388 120.755 120.500 -0.221 0.000 2.103 76 R HA -0.118 4.223 4.340 0.000 0.000 0.242 76 R C 2.599 178.647 176.300 -0.421 0.000 1.142 76 R CA 0.942 56.861 56.100 -0.302 0.000 0.960 76 R CB -0.312 29.858 30.300 -0.217 0.000 0.858 76 R HN 0.251 nan 8.270 nan 0.000 0.439 77 L N 0.401 121.313 121.223 -0.518 0.000 2.046 77 L HA -0.187 4.153 4.340 0.000 0.000 0.208 77 L C 2.212 178.732 176.870 -0.584 0.000 1.077 77 L CA 1.433 55.874 54.840 -0.665 0.000 0.747 77 L CB -0.366 41.092 42.059 -1.002 0.000 0.896 77 L HN 0.243 nan 8.230 nan 0.000 0.432 78 E N -0.191 119.695 120.200 -0.522 0.000 2.118 78 E HA -0.234 4.116 4.350 0.000 0.000 0.195 78 E C 2.073 178.539 176.600 -0.223 0.000 0.992 78 E CA 1.150 57.400 56.400 -0.251 0.000 0.804 78 E CB -0.009 29.608 29.700 -0.138 0.000 0.741 78 E HN 0.529 nan 8.360 nan 0.000 0.458 79 E N -0.339 119.631 120.200 -0.384 0.000 2.028 79 E HA -0.156 4.194 4.350 0.000 0.000 0.191 79 E C 1.386 177.685 176.600 -0.503 0.000 0.988 79 E CA 1.164 57.206 56.400 -0.597 0.000 0.799 79 E CB 0.067 29.074 29.700 -1.156 0.000 0.755 79 E HN 0.351 nan 8.360 nan 0.000 0.447 80 Y N -0.798 119.445 120.300 -0.095 0.000 2.430 80 Y HA 0.296 4.847 4.550 0.001 0.000 0.254 80 Y C 1.181 177.168 175.900 0.147 0.000 1.088 80 Y CA 0.018 58.122 58.100 0.007 0.000 1.267 80 Y CB 0.296 38.727 38.460 -0.049 0.000 1.204 80 Y HN -0.076 nan 8.280 nan 0.000 0.515 81 G N 0.343 109.240 108.800 0.163 0.000 2.537 81 G HA2 0.448 4.408 3.960 0.000 0.000 0.297 81 G HA3 0.448 4.408 3.960 0.000 0.000 0.297 81 G C -1.075 173.973 174.900 0.247 0.000 1.310 81 G CA -0.581 44.672 45.100 0.256 0.000 1.027 81 G HN -0.086 nan 8.290 nan 0.000 0.505 82 K N -0.367 120.208 120.400 0.291 0.000 2.274 82 K HA 0.465 4.786 4.320 0.000 0.000 0.262 82 K C -0.836 175.911 176.600 0.244 0.000 0.961 82 K CA -0.861 55.557 56.287 0.217 0.000 0.833 82 K CB 1.203 33.774 32.500 0.118 0.000 1.102 82 K HN 0.307 nan 8.250 nan 0.000 0.436 83 L N 6.440 127.730 121.223 0.111 0.000 2.360 83 L HA 0.332 4.672 4.340 0.000 0.000 0.276 83 L C 0.048 176.806 176.870 -0.186 0.000 1.121 83 L CA 0.614 55.279 54.840 -0.291 0.000 0.845 83 L CB 0.185 42.104 42.059 -0.233 0.000 1.143 83 L HN 0.911 nan 8.230 nan 0.000 0.452 84 I N 4.576 125.006 120.570 -0.233 0.000 3.136 84 I HA 0.213 4.383 4.170 0.000 0.000 0.262 84 I C 0.112 176.167 176.117 -0.103 0.000 1.132 84 I CA 0.273 61.516 61.300 -0.096 0.000 1.450 84 I CB 0.256 38.248 38.000 -0.012 0.000 1.315 84 I HN 0.434 nan 8.210 nan 0.000 0.460 85 I N 0.284 120.760 120.570 -0.157 0.000 2.607 85 I HA 0.195 4.365 4.170 0.000 0.000 0.290 85 I C -0.753 175.213 176.117 -0.251 0.000 1.129 85 I CA -0.440 60.763 61.300 -0.163 0.000 1.042 85 I CB 2.308 40.254 38.000 -0.090 0.000 1.242 85 I HN -0.004 nan 8.210 nan 0.000 0.421 86 S N 3.075 118.595 115.700 -0.300 0.000 2.608 86 S HA 0.569 5.039 4.470 0.000 0.000 0.291 86 S C 0.368 174.754 174.600 -0.358 0.000 1.146 86 S CA -0.564 57.483 58.200 -0.255 0.000 1.043 86 S CB 2.170 65.279 63.200 -0.152 0.000 1.037 86 S HN 0.871 nan 8.310 nan 0.000 0.520 87 E N 0.259 120.361 120.200 -0.163 0.000 4.807 87 E HA -0.346 4.005 4.350 0.000 0.000 0.171 87 E C 0.064 176.625 176.600 -0.065 0.000 1.266 87 E CA 2.428 58.775 56.400 -0.090 0.000 2.327 87 E CB -1.309 28.375 29.700 -0.027 0.000 1.829 87 E HN 1.094 nan 8.360 nan 0.000 0.414 88 H N -1.451 117.629 119.070 0.016 0.000 2.507 88 H HA 0.753 5.309 4.556 0.000 0.000 0.281 88 H C 0.922 176.258 175.328 0.013 0.000 1.160 88 H CA 0.381 56.437 56.048 0.013 0.000 0.981 88 H CB 0.426 30.200 29.762 0.019 0.000 1.665 88 H HN 0.275 nan 8.280 nan 0.000 0.554 89 A N 1.295 124.105 122.820 -0.016 0.000 1.851 89 A HA -0.120 4.200 4.320 0.000 0.000 0.216 89 A C 2.074 179.675 177.584 0.028 0.000 1.195 89 A CA 1.606 53.638 52.037 -0.009 0.000 0.622 89 A CB -0.722 18.254 19.000 -0.039 0.000 0.831 89 A HN 0.511 nan 8.150 nan 0.000 0.444 90 L N -1.021 120.201 121.223 -0.001 0.000 2.131 90 L HA -0.197 4.143 4.340 0.000 0.000 0.210 90 L C 2.597 179.475 176.870 0.013 0.000 1.092 90 L CA 1.513 56.337 54.840 -0.026 0.000 0.759 90 L CB -0.574 41.458 42.059 -0.046 0.000 0.903 90 L HN 0.373 nan 8.230 nan 0.000 0.435 91 E N -0.281 119.951 120.200 0.053 0.000 2.047 91 E HA -0.156 4.194 4.350 0.000 0.000 0.191 91 E C 2.177 178.827 176.600 0.083 0.000 0.987 91 E CA 1.754 58.185 56.400 0.052 0.000 0.799 91 E CB -0.403 29.327 29.700 0.051 0.000 0.752 91 E HN 0.299 nan 8.360 nan 0.000 0.449 92 T N 1.299 115.958 114.554 0.175 0.000 2.720 92 T HA -0.137 4.213 4.350 0.000 0.000 0.268 92 T C 1.733 176.613 174.700 0.300 0.000 1.037 92 T CA 0.951 63.209 62.100 0.263 0.000 1.144 92 T CB -0.148 68.946 68.868 0.376 0.000 0.864 92 T HN 0.038 nan 8.240 nan 0.000 0.444 93 I N 1.289 121.984 120.570 0.208 0.000 2.179 93 I HA -0.118 4.052 4.170 0.000 0.000 0.242 93 I C 2.456 178.700 176.117 0.211 0.000 1.088 93 I CA 1.460 62.892 61.300 0.220 0.000 1.357 93 I CB -0.977 36.992 38.000 -0.052 0.000 1.051 93 I HN 0.288 nan 8.210 nan 0.000 0.409 94 K N 1.350 121.794 120.400 0.074 0.000 1.991 94 K HA -0.254 4.066 4.320 0.000 0.000 0.212 94 K C 2.253 178.867 176.600 0.023 0.000 1.049 94 K CA 1.803 58.106 56.287 0.027 0.000 0.932 94 K CB -0.138 32.355 32.500 -0.013 0.000 0.717 94 K HN 0.075 nan 8.250 nan 0.000 0.441 95 K N -0.316 120.076 120.400 -0.012 0.000 2.034 95 K HA -0.253 4.067 4.320 0.000 0.000 0.214 95 K C 1.907 178.375 176.600 -0.221 0.000 1.051 95 K CA 2.332 58.531 56.287 -0.147 0.000 0.931 95 K CB -0.169 32.192 32.500 -0.232 0.000 0.715 95 K HN 0.406 nan 8.250 nan 0.000 0.446 96 H N -2.455 116.635 119.070 0.035 0.000 2.497 96 H HA 0.074 4.630 4.556 0.000 0.000 0.282 96 H C 1.048 176.220 175.328 -0.261 0.000 1.003 96 H CA 1.303 57.282 56.048 -0.115 0.000 1.307 96 H CB 0.327 29.999 29.762 -0.150 0.000 1.437 96 H HN 0.155 nan 8.280 nan 0.000 0.544 97 F N -0.432 119.571 119.950 0.088 0.000 2.752 97 F HA 0.414 4.941 4.527 0.000 0.000 0.310 97 F C 1.214 177.000 175.800 -0.023 0.000 1.097 97 F CA -0.120 57.906 58.000 0.044 0.000 1.238 97 F CB 0.601 39.619 39.000 0.030 0.000 1.061 97 F HN -0.014 nan 8.300 nan 0.000 0.591 98 A N 0.264 123.151 122.820 0.110 0.000 2.340 98 A HA 0.574 4.895 4.320 0.000 0.000 0.268 98 A C 0.719 178.307 177.584 0.006 0.000 1.100 98 A CA -0.010 52.044 52.037 0.028 0.000 0.803 98 A CB 0.051 19.047 19.000 -0.008 0.000 1.043 98 A HN 0.262 nan 8.150 nan 0.000 0.488 99 S N 0.000 115.699 115.700 -0.002 0.000 2.498 99 S HA 0.000 4.470 4.470 0.000 0.000 0.327 99 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 99 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517