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_D 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 0.000 176.652 176.600 0.087 0.000 0.988 7 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 7 K CB 0.000 32.502 32.500 0.002 0.000 1.064 8 L N 0.177 121.459 121.223 0.098 0.000 2.513 8 L HA 0.203 4.543 4.340 -0.000 0.000 0.222 8 L C 0.140 177.169 176.870 0.265 0.000 1.096 8 L CA 0.294 55.310 54.840 0.295 0.000 0.857 8 L CB 0.303 42.473 42.059 0.185 0.000 1.026 8 L HN 0.360 nan 8.230 nan 0.000 0.469 9 Q N 0.042 119.837 119.800 -0.007 0.000 2.327 9 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 9 Q C -1.473 174.407 176.000 -0.201 0.000 1.022 9 Q CA -0.220 55.517 55.803 -0.110 0.000 0.773 9 Q CB 2.099 30.775 28.738 -0.103 0.000 1.251 9 Q HN -0.026 nan 8.270 nan 0.000 0.457 10 F N 0.579 120.444 119.950 -0.142 0.000 2.561 10 F HA 0.574 5.101 4.527 -0.000 0.000 0.321 10 F C -0.233 175.591 175.800 0.039 0.000 1.065 10 F CA -1.208 56.787 58.000 -0.008 0.000 0.934 10 F CB 1.648 40.663 39.000 0.027 0.000 1.215 10 F HN 0.141 nan 8.300 nan 0.000 0.471 11 V N 4.132 124.238 119.914 0.321 0.000 2.417 11 V HA 0.456 4.575 4.120 -0.000 0.000 0.291 11 V C -0.389 175.884 176.094 0.297 0.000 1.024 11 V CA -0.638 61.864 62.300 0.337 0.000 0.861 11 V CB 1.513 33.505 31.823 0.281 0.000 0.985 11 V HN 0.497 nan 8.190 nan 0.000 0.436 12 L N 6.170 127.565 121.223 0.287 0.000 2.346 12 L HA 0.728 5.068 4.340 -0.000 0.000 0.274 12 L C 0.064 176.992 176.870 0.096 0.000 1.007 12 L CA -0.788 54.124 54.840 0.121 0.000 0.818 12 L CB 1.886 43.947 42.059 0.004 0.000 1.284 12 L HN 0.680 nan 8.230 nan 0.000 0.424 13 R N 1.748 122.161 120.500 -0.146 0.000 2.514 13 R HA 0.693 5.033 4.340 -0.000 0.000 0.301 13 R C -1.699 174.393 176.300 -0.346 0.000 0.962 13 R CA -0.536 55.396 56.100 -0.280 0.000 0.882 13 R CB 1.309 31.429 30.300 -0.300 0.000 1.143 13 R HN 0.303 nan 8.270 nan 0.000 0.452 14 F N 0.658 120.521 119.950 -0.146 0.000 2.482 14 F HA 0.399 4.926 4.527 -0.000 0.000 0.331 14 F C 1.440 177.248 175.800 0.014 0.000 1.115 14 F CA -0.979 57.014 58.000 -0.013 0.000 0.955 14 F CB 2.338 41.366 39.000 0.046 0.000 1.136 14 F HN 0.853 nan 8.300 nan 0.000 0.452 15 G N 0.786 109.694 108.800 0.180 0.000 2.443 15 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.219 15 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.219 15 G C -0.235 174.793 174.900 0.213 0.000 1.131 15 G CA 0.914 46.104 45.100 0.149 0.000 0.775 15 G HN 0.686 nan 8.290 nan 0.000 0.547 16 D N -2.821 117.729 120.400 0.250 0.000 2.609 16 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 16 D C 0.395 176.761 176.300 0.110 0.000 1.229 16 D CA -1.244 52.901 54.000 0.241 0.000 0.808 16 D CB 0.221 41.119 40.800 0.164 0.000 1.448 16 D HN -0.140 nan 8.370 nan 0.000 0.433 17 F N 1.243 121.063 119.950 -0.216 0.000 2.161 17 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 17 F C 1.856 177.421 175.800 -0.392 0.000 1.089 17 F CA 1.697 59.318 58.000 -0.632 0.000 1.282 17 F CB -0.020 38.589 39.000 -0.652 0.000 1.010 17 F HN 0.338 nan 8.300 nan 0.000 0.485 18 E N 0.268 120.332 120.200 -0.228 0.000 2.160 18 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 18 E C 1.868 178.319 176.600 -0.249 0.000 0.991 18 E CA 1.429 57.675 56.400 -0.256 0.000 0.810 18 E CB -0.632 29.029 29.700 -0.064 0.000 0.742 18 E HN 0.508 nan 8.360 nan 0.000 0.466 19 D N 0.146 120.484 120.400 -0.103 0.000 2.219 19 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 19 D C 2.073 178.279 176.300 -0.156 0.000 0.970 19 D CA 0.449 54.490 54.000 0.068 0.000 0.851 19 D CB -0.022 40.995 40.800 0.361 0.000 0.943 19 D HN 0.043 nan 8.370 nan 0.000 0.488 20 V N 1.312 120.918 119.914 -0.514 0.000 2.307 20 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 20 V C 2.550 178.246 176.094 -0.664 0.000 1.045 20 V CA 1.028 62.843 62.300 -0.809 0.000 1.024 20 V CB -0.354 30.852 31.823 -1.028 0.000 0.651 20 V HN 0.165 nan 8.190 nan 0.000 0.449 21 I N 0.268 120.366 120.570 -0.786 0.000 2.163 21 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 21 I C 2.608 178.497 176.117 -0.380 0.000 1.085 21 I CA 1.748 62.708 61.300 -0.567 0.000 1.347 21 I CB -0.548 37.131 38.000 -0.535 0.000 1.044 21 I HN 0.256 nan 8.210 nan 0.000 0.408 22 S N 0.810 116.278 115.700 -0.386 0.000 2.370 22 S HA -0.167 4.302 4.470 -0.000 0.000 0.226 22 S C 2.005 176.244 174.600 -0.603 0.000 1.033 22 S CA 1.226 59.178 58.200 -0.413 0.000 1.011 22 S CB -0.372 62.614 63.200 -0.358 0.000 0.852 22 S HN 0.386 nan 8.310 nan 0.000 0.457 23 L N 1.652 122.471 121.223 -0.673 0.000 2.027 23 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 23 L C 2.682 179.394 176.870 -0.264 0.000 1.074 23 L CA 1.823 56.355 54.840 -0.513 0.000 0.745 23 L CB -0.780 41.150 42.059 -0.216 0.000 0.898 23 L HN 0.503 nan 8.230 nan 0.000 0.433 24 S N -0.593 114.965 115.700 -0.238 0.000 2.400 24 S HA -0.314 4.156 4.470 -0.000 0.000 0.232 24 S C 1.963 176.496 174.600 -0.111 0.000 1.025 24 S CA 1.676 59.788 58.200 -0.146 0.000 0.993 24 S CB -0.426 62.686 63.200 -0.145 0.000 0.808 24 S HN 0.417 nan 8.310 nan 0.000 0.478 25 K N -0.085 120.230 120.400 -0.141 0.000 2.439 25 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 25 K C 1.009 177.565 176.600 -0.073 0.000 1.041 25 K CA 0.368 56.598 56.287 -0.095 0.000 0.970 25 K CB -0.156 32.283 32.500 -0.102 0.000 0.773 25 K HN 0.289 nan 8.250 nan 0.000 0.479 26 L N 1.636 122.808 121.223 -0.085 0.000 2.599 26 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 26 L C 0.147 177.005 176.870 -0.019 0.000 1.141 26 L CA 0.725 55.539 54.840 -0.042 0.000 0.877 26 L CB -0.624 41.414 42.059 -0.035 0.000 1.009 26 L HN 0.257 nan 8.230 nan 0.000 0.447 27 N N -1.920 116.765 118.700 -0.024 0.000 2.805 27 N HA -0.234 4.506 4.740 -0.000 0.000 0.241 27 N C 0.647 176.162 175.510 0.008 0.000 1.007 27 N CA 1.239 54.284 53.050 -0.008 0.000 0.961 27 N CB -1.501 36.983 38.487 -0.004 0.000 1.121 27 N HN 0.250 nan 8.380 nan 0.000 0.600 28 V N 1.243 121.163 119.914 0.010 0.000 2.420 28 V HA 0.037 4.157 4.120 -0.000 0.000 0.274 28 V C 0.943 177.060 176.094 0.038 0.000 1.003 28 V CA 0.404 62.726 62.300 0.036 0.000 1.092 28 V CB -0.505 31.345 31.823 0.046 0.000 1.002 28 V HN 0.297 nan 8.190 nan 0.000 0.473 29 N N 3.917 122.650 118.700 0.054 0.000 1.785 29 N HA 0.759 5.499 4.740 -0.000 0.000 0.207 29 N C 0.448 176.002 175.510 0.074 0.000 1.228 29 N CA -0.223 52.856 53.050 0.048 0.000 0.988 29 N CB 0.537 39.049 38.487 0.042 0.000 1.281 29 N HN 0.706 nan 8.380 nan 0.000 0.374 30 G N -0.626 108.211 108.800 0.062 0.000 2.827 30 G HA2 0.276 4.236 3.960 -0.000 0.000 0.202 30 G HA3 0.276 4.236 3.960 -0.000 0.000 0.202 30 G C -0.055 174.902 174.900 0.095 0.000 1.185 30 G CA -0.153 44.991 45.100 0.073 0.000 0.920 30 G HN 0.284 nan 8.290 nan 0.000 0.550 31 S N -0.292 115.436 115.700 0.047 0.000 2.297 31 S HA 0.273 4.743 4.470 -0.000 0.000 0.200 31 S C 0.590 175.200 174.600 0.017 0.000 1.011 31 S CA 0.583 58.816 58.200 0.056 0.000 0.938 31 S CB -0.167 63.077 63.200 0.072 0.000 0.924 31 S HN 0.349 nan 8.310 nan 0.000 0.504 32 K N 2.260 122.646 120.400 -0.024 0.000 2.182 32 K HA 0.441 4.761 4.320 -0.000 0.000 0.262 32 K C -0.963 175.605 176.600 -0.053 0.000 0.957 32 K CA -0.278 56.003 56.287 -0.009 0.000 0.842 32 K CB 1.704 34.215 32.500 0.018 0.000 1.099 32 K HN 0.427 nan 8.250 nan 0.000 0.438 33 T N -1.161 113.389 114.554 -0.006 0.000 2.861 33 T HA 0.426 4.775 4.350 -0.000 0.000 0.287 33 T C -0.351 174.369 174.700 0.035 0.000 1.003 33 T CA -0.748 61.355 62.100 0.005 0.000 0.977 33 T CB 1.607 70.477 68.868 0.004 0.000 0.996 33 T HN 0.324 nan 8.240 nan 0.000 0.448 34 T N 3.494 118.114 114.554 0.110 0.000 2.824 34 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 34 T C -0.942 173.785 174.700 0.046 0.000 0.993 34 T CA -0.664 61.459 62.100 0.037 0.000 0.967 34 T CB 1.375 70.301 68.868 0.096 0.000 0.960 34 T HN 0.627 nan 8.240 nan 0.000 0.441 35 L N 4.308 125.480 121.223 -0.085 0.000 2.282 35 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 35 L C -1.538 175.264 176.870 -0.114 0.000 1.033 35 L CA -0.446 54.406 54.840 0.019 0.000 0.807 35 L CB 0.153 42.234 42.059 0.037 0.000 1.209 35 L HN 0.617 nan 8.230 nan 0.000 0.423 36 Y N 1.810 122.250 120.300 0.232 0.000 2.598 36 Y HA 0.719 5.269 4.550 -0.000 0.000 0.340 36 Y C 0.270 176.336 175.900 0.276 0.000 1.038 36 Y CA -0.679 57.544 58.100 0.205 0.000 1.100 36 Y CB 2.234 40.790 38.460 0.160 0.000 1.281 36 Y HN 0.618 nan 8.280 nan 0.000 0.488 37 S N 1.241 117.133 115.700 0.320 0.000 2.566 37 S HA 0.816 5.285 4.470 -0.000 0.000 0.298 37 S C -1.452 173.293 174.600 0.243 0.000 1.083 37 S CA -0.672 57.603 58.200 0.125 0.000 0.978 37 S CB 2.040 65.025 63.200 -0.359 0.000 1.073 37 S HN 0.618 nan 8.310 nan 0.000 0.491 38 F N 1.238 121.254 119.950 0.109 0.000 2.605 38 F HA 0.486 5.013 4.527 -0.000 0.000 0.320 38 F C -0.641 175.198 175.800 0.065 0.000 1.159 38 F CA -0.361 57.662 58.000 0.040 0.000 0.999 38 F CB 1.314 40.259 39.000 -0.091 0.000 1.258 38 F HN 0.744 nan 8.300 nan 0.000 0.464 39 E N 6.132 125.821 120.200 -0.851 0.000 2.246 39 E HA -0.289 4.060 4.350 -0.000 0.000 0.173 39 E C 0.011 176.448 176.600 -0.272 0.000 1.532 39 E CA 1.402 57.392 56.400 -0.682 0.000 0.672 39 E CB -1.072 28.012 29.700 -1.026 0.000 1.078 39 E HN 0.877 nan 8.360 nan 0.000 0.338 40 N N -1.616 116.962 118.700 -0.204 0.000 2.828 40 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 40 N C 0.133 175.601 175.510 -0.069 0.000 1.044 40 N CA 1.697 54.676 53.050 -0.118 0.000 0.851 40 N CB -0.781 37.671 38.487 -0.059 0.000 1.136 40 N HN 0.486 nan 8.380 nan 0.000 0.572 41 R N -0.883 119.575 120.500 -0.070 0.000 2.854 41 R HA 0.563 4.903 4.340 -0.000 0.000 0.271 41 R C -0.928 175.292 176.300 -0.133 0.000 0.994 41 R CA -0.551 55.544 56.100 -0.009 0.000 0.945 41 R CB 1.251 31.572 30.300 0.034 0.000 1.194 41 R HN -0.011 nan 8.270 nan 0.000 0.476 42 Y N 0.397 120.724 120.300 0.045 0.000 2.446 42 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 42 Y C -0.677 175.236 175.900 0.023 0.000 1.055 42 Y CA -0.515 57.673 58.100 0.147 0.000 1.101 42 Y CB 1.564 40.071 38.460 0.078 0.000 1.221 42 Y HN 0.399 nan 8.280 nan 0.000 0.460 43 Y N 2.188 122.778 120.300 0.483 0.000 2.406 43 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 43 Y C -0.768 175.424 175.900 0.487 0.000 0.975 43 Y CA -0.907 57.480 58.100 0.480 0.000 1.056 43 Y CB 1.631 40.283 38.460 0.320 0.000 1.210 43 Y HN 0.316 nan 8.280 nan 0.000 0.448 44 L N 3.958 125.568 121.223 0.645 0.000 2.296 44 L HA 0.325 4.665 4.340 -0.000 0.000 0.286 44 L C -1.159 175.995 176.870 0.472 0.000 1.023 44 L CA -0.967 54.165 54.840 0.486 0.000 0.812 44 L CB 1.177 43.502 42.059 0.442 0.000 1.223 44 L HN 0.685 nan 8.230 nan 0.000 0.421 45 Y N 4.647 125.135 120.300 0.313 0.000 2.383 45 Y HA 0.390 4.940 4.550 -0.000 0.000 0.344 45 Y C -0.592 175.380 175.900 0.120 0.000 0.986 45 Y CA -0.548 57.690 58.100 0.231 0.000 1.175 45 Y CB 1.094 39.727 38.460 0.288 0.000 1.152 45 Y HN 0.201 nan 8.280 nan 0.000 0.511 46 V N 6.670 126.402 119.914 -0.304 0.000 2.384 46 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 46 V C -0.709 175.012 176.094 -0.622 0.000 1.020 46 V CA -0.821 61.220 62.300 -0.432 0.000 0.850 46 V CB 1.430 32.983 31.823 -0.450 0.000 0.987 46 V HN 0.679 nan 8.190 nan 0.000 0.436 47 D N 3.107 123.190 120.400 -0.529 0.000 2.381 47 D HA 0.403 5.043 4.640 -0.000 0.000 0.235 47 D C 0.180 176.329 176.300 -0.253 0.000 1.068 47 D CA -0.409 53.381 54.000 -0.351 0.000 0.832 47 D CB 1.410 42.090 40.800 -0.200 0.000 1.101 47 D HN 0.291 nan 8.370 nan 0.000 0.515 48 F N 1.718 121.688 119.950 0.033 0.000 2.473 48 F HA 0.030 4.557 4.527 -0.000 0.000 0.294 48 F C 1.385 177.207 175.800 0.037 0.000 1.103 48 F CA -0.304 57.721 58.000 0.043 0.000 1.442 48 F CB -0.782 38.260 39.000 0.070 0.000 1.097 48 F HN 0.486 nan 8.300 nan 0.000 0.547 49 C N 2.185 121.603 119.300 0.196 0.000 0.644 49 C HA -0.238 4.222 4.460 -0.000 0.000 0.543 49 C C 0.743 175.799 174.990 0.110 0.000 1.201 49 C CA -0.778 58.315 59.018 0.126 0.000 2.021 49 C CB -1.626 26.164 27.740 0.082 0.000 3.550 49 C HN 0.810 nan 8.230 nan 0.000 0.552 50 D N -0.553 119.902 120.400 0.091 0.000 2.911 50 D HA -0.237 4.402 4.640 -0.000 0.000 0.199 50 D C 0.167 176.506 176.300 0.064 0.000 1.041 50 D CA 1.809 55.849 54.000 0.067 0.000 1.013 50 D CB -1.111 39.724 40.800 0.057 0.000 1.093 50 D HN 0.969 nan 8.370 nan 0.000 0.431 51 M N 1.092 120.745 119.600 0.089 0.000 2.242 51 M HA 0.111 4.590 4.480 -0.000 0.000 0.344 51 M C 0.385 176.689 176.300 0.006 0.000 1.140 51 M CA 0.528 55.863 55.300 0.059 0.000 1.160 51 M CB 0.879 33.541 32.600 0.103 0.000 1.491 51 M HN -0.151 nan 8.290 nan 0.000 0.459 52 T N 2.738 117.279 114.554 -0.021 0.000 2.926 52 T HA -0.009 4.341 4.350 -0.000 0.000 0.307 52 T C 0.742 175.406 174.700 -0.060 0.000 1.059 52 T CA -0.322 61.759 62.100 -0.031 0.000 1.122 52 T CB 0.278 69.128 68.868 -0.030 0.000 0.972 52 T HN 0.635 nan 8.240 nan 0.000 0.545 53 D N 1.133 121.510 120.400 -0.038 0.000 2.389 53 D HA -0.111 4.529 4.640 -0.000 0.000 0.221 53 D C 1.533 177.795 176.300 -0.063 0.000 0.974 53 D CA 0.927 54.901 54.000 -0.042 0.000 0.923 53 D CB 0.363 41.153 40.800 -0.017 0.000 0.892 53 D HN 0.539 nan 8.370 nan 0.000 0.518 54 E N 1.062 121.220 120.200 -0.069 0.000 2.192 54 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 54 E C 1.688 178.227 176.600 -0.102 0.000 0.922 54 E CA 0.446 56.803 56.400 -0.070 0.000 0.924 54 E CB 0.071 29.744 29.700 -0.046 0.000 0.911 54 E HN 0.081 nan 8.360 nan 0.000 0.478 55 E N 0.237 120.376 120.200 -0.102 0.000 2.065 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 55 E C 2.125 178.583 176.600 -0.236 0.000 1.016 55 E CA 1.828 58.154 56.400 -0.123 0.000 0.818 55 E CB -0.269 29.377 29.700 -0.090 0.000 0.749 55 E HN 0.076 nan 8.360 nan 0.000 0.453 56 V N 1.530 121.233 119.914 -0.352 0.000 2.250 56 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 56 V C 2.139 177.946 176.094 -0.479 0.000 1.060 56 V CA 2.293 64.182 62.300 -0.685 0.000 1.030 56 V CB -0.565 30.903 31.823 -0.592 0.000 0.643 56 V HN 0.286 nan 8.190 nan 0.000 0.445 57 E N -0.064 119.982 120.200 -0.258 0.000 2.118 57 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 57 E C 2.015 178.528 176.600 -0.145 0.000 0.992 57 E CA 1.668 57.969 56.400 -0.164 0.000 0.804 57 E CB -0.286 29.357 29.700 -0.095 0.000 0.741 57 E HN 0.741 nan 8.360 nan 0.000 0.458 58 N N 0.260 118.877 118.700 -0.139 0.000 2.171 58 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 58 N C 1.927 177.388 175.510 -0.082 0.000 1.021 58 N CA 0.481 53.476 53.050 -0.092 0.000 0.854 58 N CB 0.018 38.463 38.487 -0.069 0.000 0.994 58 N HN 0.069 nan 8.380 nan 0.000 0.426 59 Q N 0.466 120.194 119.800 -0.120 0.000 2.172 59 Q HA -0.033 4.306 4.340 -0.000 0.000 0.200 59 Q C 1.944 177.937 176.000 -0.012 0.000 0.964 59 Q CA 0.652 56.432 55.803 -0.039 0.000 0.855 59 Q CB 0.143 28.877 28.738 -0.006 0.000 0.918 59 Q HN 0.241 nan 8.270 nan 0.000 0.444 60 L N 0.053 121.209 121.223 -0.113 0.000 2.017 60 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 60 L C 2.316 179.139 176.870 -0.078 0.000 1.073 60 L CA 2.188 56.955 54.840 -0.122 0.000 0.745 60 L CB -0.631 41.274 42.059 -0.257 0.000 0.894 60 L HN 0.271 nan 8.230 nan 0.000 0.432 61 S N -1.106 114.553 115.700 -0.069 0.000 2.402 61 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 61 S C 2.037 176.625 174.600 -0.020 0.000 1.021 61 S CA 1.381 59.553 58.200 -0.047 0.000 0.974 61 S CB -0.929 62.244 63.200 -0.045 0.000 0.800 61 S HN 0.453 nan 8.310 nan 0.000 0.484 62 I N 1.715 122.290 120.570 0.010 0.000 2.113 62 I HA -0.192 3.978 4.170 -0.000 0.000 0.238 62 I C 2.852 179.047 176.117 0.130 0.000 1.070 62 I CA 1.675 63.017 61.300 0.070 0.000 1.332 62 I CB -0.461 37.588 38.000 0.083 0.000 1.044 62 I HN 0.260 nan 8.210 nan 0.000 0.402 63 M N 0.108 119.771 119.600 0.105 0.000 2.144 63 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 63 M C 2.114 178.443 176.300 0.049 0.000 1.067 63 M CA 1.823 57.197 55.300 0.123 0.000 1.095 63 M CB -0.533 32.114 32.600 0.078 0.000 1.365 63 M HN 0.268 nan 8.290 nan 0.000 0.406 64 L N -0.306 120.904 121.223 -0.021 0.000 2.622 64 L HA -0.091 4.249 4.340 -0.000 0.000 0.233 64 L C 1.841 178.651 176.870 -0.099 0.000 1.156 64 L CA 0.438 55.232 54.840 -0.077 0.000 0.866 64 L CB -0.495 41.519 42.059 -0.075 0.000 0.980 64 L HN 0.362 nan 8.230 nan 0.000 0.448 65 E N -0.926 119.215 120.200 -0.099 0.000 2.371 65 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 65 E C 0.978 177.296 176.600 -0.471 0.000 1.012 65 E CA 0.756 56.988 56.400 -0.279 0.000 0.860 65 E CB 0.334 29.824 29.700 -0.350 0.000 0.811 65 E HN 0.519 nan 8.360 nan 0.000 0.502 66 Y N -0.875 119.390 120.300 -0.058 0.000 2.426 66 Y HA 0.389 4.939 4.550 -0.000 0.000 0.249 66 Y C 0.449 176.232 175.900 -0.196 0.000 1.103 66 Y CA -0.162 57.924 58.100 -0.022 0.000 1.256 66 Y CB 1.286 39.817 38.460 0.118 0.000 1.208 66 Y HN -0.096 nan 8.280 nan 0.000 0.519 67 A N -0.273 122.386 122.820 -0.268 0.000 2.602 67 A HA 0.665 4.984 4.320 -0.000 0.000 0.290 67 A C -1.401 175.986 177.584 -0.329 0.000 1.114 67 A CA -0.853 50.817 52.037 -0.611 0.000 0.683 67 A CB 1.014 19.159 19.000 -1.424 0.000 1.281 67 A HN 0.178 nan 8.150 nan 0.000 0.416 68 N N -0.107 118.423 118.700 -0.284 0.000 2.362 68 N HA 0.469 5.209 4.740 -0.000 0.000 0.299 68 N C -0.994 174.469 175.510 -0.078 0.000 1.170 68 N CA -0.688 52.280 53.050 -0.136 0.000 0.825 68 N CB 1.464 39.901 38.487 -0.084 0.000 1.299 68 N HN 0.705 nan 8.380 nan 0.000 0.502 69 E N 0.343 120.542 120.200 -0.000 0.000 2.384 69 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 69 E C -0.740 175.909 176.600 0.082 0.000 1.012 69 E CA 0.185 56.635 56.400 0.084 0.000 0.901 69 E CB 0.765 30.544 29.700 0.132 0.000 0.967 69 E HN 0.252 nan 8.360 nan 0.000 0.435 70 S N 1.637 117.412 115.700 0.126 0.000 2.537 70 S HA 0.219 4.689 4.470 -0.000 0.000 0.301 70 S C 0.481 175.142 174.600 0.103 0.000 1.092 70 S CA -0.629 57.652 58.200 0.135 0.000 1.048 70 S CB 1.812 65.158 63.200 0.243 0.000 1.053 70 S HN 0.377 nan 8.310 nan 0.000 0.501 71 S N 3.082 118.821 115.700 0.065 0.000 2.535 71 S HA 0.315 4.785 4.470 -0.000 0.000 0.214 71 S C 0.571 175.157 174.600 -0.024 0.000 0.980 71 S CA -0.404 57.809 58.200 0.022 0.000 0.907 71 S CB -0.272 62.935 63.200 0.012 0.000 0.790 71 S HN 0.690 nan 8.310 nan 0.000 0.510 72 I N 3.949 124.498 120.570 -0.036 0.000 2.668 72 I HA 0.049 4.218 4.170 -0.000 0.000 0.285 72 I C 0.935 176.942 176.117 -0.184 0.000 1.168 72 I CA 0.143 61.345 61.300 -0.164 0.000 1.424 72 I CB 0.058 37.891 38.000 -0.277 0.000 1.377 72 I HN 0.325 nan 8.210 nan 0.000 0.560 73 S N 5.759 121.304 115.700 -0.258 0.000 2.580 73 S HA 0.139 4.608 4.470 -0.000 0.000 0.274 73 S C 1.041 175.413 174.600 -0.381 0.000 1.329 73 S CA -0.682 57.361 58.200 -0.263 0.000 1.036 73 S CB 1.623 64.649 63.200 -0.289 0.000 0.919 73 S HN 0.545 nan 8.310 nan 0.000 0.515 74 I N 2.371 122.777 120.570 -0.274 0.000 2.286 74 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 74 I C 2.511 178.387 176.117 -0.402 0.000 1.115 74 I CA 2.017 63.080 61.300 -0.394 0.000 1.392 74 I CB -0.815 36.900 38.000 -0.476 0.000 1.065 74 I HN 0.984 nan 8.210 nan 0.000 0.418 75 H N 0.569 119.496 119.070 -0.238 0.000 2.353 75 H HA -0.170 4.385 4.556 -0.000 0.000 0.300 75 H C 2.240 177.450 175.328 -0.196 0.000 1.090 75 H CA 1.552 57.483 56.048 -0.195 0.000 1.327 75 H CB -0.748 28.936 29.762 -0.130 0.000 1.383 75 H HN 0.365 nan 8.280 nan 0.000 0.508 76 R N 0.778 120.782 120.500 -0.828 0.000 2.096 76 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 76 R C 2.756 178.856 176.300 -0.333 0.000 1.127 76 R CA 1.050 56.874 56.100 -0.460 0.000 0.968 76 R CB -0.105 29.887 30.300 -0.514 0.000 0.861 76 R HN 0.345 nan 8.270 nan 0.000 0.440 77 L N 0.603 121.520 121.223 -0.510 0.000 2.046 77 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 77 L C 2.227 178.816 176.870 -0.468 0.000 1.077 77 L CA 1.569 56.044 54.840 -0.609 0.000 0.747 77 L CB -0.301 41.227 42.059 -0.884 0.000 0.896 77 L HN 0.333 nan 8.230 nan 0.000 0.432 78 E N -0.498 119.452 120.200 -0.416 0.000 2.077 78 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 78 E C 2.045 178.579 176.600 -0.110 0.000 0.989 78 E CA 1.111 57.414 56.400 -0.161 0.000 0.800 78 E CB 0.040 29.678 29.700 -0.102 0.000 0.746 78 E HN 0.491 nan 8.360 nan 0.000 0.452 79 E N 0.065 120.155 120.200 -0.184 0.000 2.051 79 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 79 E C 1.723 178.129 176.600 -0.322 0.000 0.991 79 E CA 1.274 57.489 56.400 -0.308 0.000 0.799 79 E CB -0.204 29.189 29.700 -0.513 0.000 0.748 79 E HN 0.442 nan 8.360 nan 0.000 0.449 80 Y N 0.105 120.357 120.300 -0.079 0.000 2.458 80 Y HA 0.305 4.855 4.550 -0.000 0.000 0.254 80 Y C 1.447 177.448 175.900 0.168 0.000 1.120 80 Y CA 0.236 58.352 58.100 0.027 0.000 1.282 80 Y CB 0.732 39.167 38.460 -0.040 0.000 1.109 80 Y HN -0.062 nan 8.280 nan 0.000 0.526 81 G N -0.005 108.922 108.800 0.211 0.000 2.597 81 G HA2 0.464 4.424 3.960 -0.000 0.000 0.317 81 G HA3 0.464 4.424 3.960 -0.000 0.000 0.317 81 G C -1.355 173.664 174.900 0.198 0.000 1.230 81 G CA -0.817 44.436 45.100 0.254 0.000 0.996 81 G HN -0.113 nan 8.290 nan 0.000 0.490 82 K N -0.001 120.515 120.400 0.193 0.000 2.211 82 K HA 0.444 4.764 4.320 -0.000 0.000 0.275 82 K C -0.598 176.101 176.600 0.164 0.000 1.024 82 K CA -0.732 55.637 56.287 0.137 0.000 0.887 82 K CB 1.140 33.683 32.500 0.071 0.000 1.084 82 K HN 0.287 nan 8.250 nan 0.000 0.463 83 L N 6.857 128.140 121.223 0.101 0.000 2.369 83 L HA 0.280 4.619 4.340 -0.000 0.000 0.279 83 L C 0.096 176.910 176.870 -0.092 0.000 1.108 83 L CA 0.596 55.390 54.840 -0.077 0.000 0.852 83 L CB 0.044 42.061 42.059 -0.070 0.000 1.169 83 L HN 0.913 nan 8.230 nan 0.000 0.452 84 I N 4.770 125.261 120.570 -0.132 0.000 2.681 84 I HA 0.159 4.329 4.170 -0.000 0.000 0.247 84 I C 0.152 176.232 176.117 -0.062 0.000 1.091 84 I CA 0.434 61.707 61.300 -0.045 0.000 1.442 84 I CB 0.170 38.189 38.000 0.032 0.000 1.219 84 I HN 0.433 nan 8.210 nan 0.000 0.451 85 I N 0.236 120.740 120.570 -0.110 0.000 2.607 85 I HA 0.190 4.359 4.170 -0.000 0.000 0.290 85 I C -0.412 175.580 176.117 -0.209 0.000 1.129 85 I CA -0.495 60.735 61.300 -0.117 0.000 1.042 85 I CB 2.202 40.174 38.000 -0.046 0.000 1.242 85 I HN 0.023 nan 8.210 nan 0.000 0.421 86 S N 2.820 118.372 115.700 -0.247 0.000 2.565 86 S HA 0.668 5.138 4.470 -0.000 0.000 0.290 86 S C 0.356 174.758 174.600 -0.329 0.000 1.150 86 S CA -0.174 57.884 58.200 -0.236 0.000 1.058 86 S CB 2.220 65.327 63.200 -0.155 0.000 1.032 86 S HN 0.790 nan 8.310 nan 0.000 0.510 87 E N 0.421 120.523 120.200 -0.163 0.000 5.086 87 E HA -0.276 4.074 4.350 -0.000 0.000 0.187 87 E C -0.013 176.552 176.600 -0.058 0.000 1.056 87 E CA 2.619 58.965 56.400 -0.091 0.000 2.105 87 E CB -1.674 28.001 29.700 -0.042 0.000 1.787 87 E HN 1.133 nan 8.360 nan 0.000 0.445 88 H N -2.806 116.280 119.070 0.028 0.000 2.674 88 H HA 0.818 5.374 4.556 -0.000 0.000 0.235 88 H C 0.863 176.206 175.328 0.026 0.000 1.330 88 H CA 0.289 56.352 56.048 0.025 0.000 1.052 88 H CB 0.273 30.050 29.762 0.025 0.000 1.954 88 H HN 0.161 nan 8.280 nan 0.000 0.566 89 A N 1.191 124.015 122.820 0.006 0.000 1.877 89 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 89 A C 2.099 179.719 177.584 0.059 0.000 1.186 89 A CA 1.364 53.415 52.037 0.023 0.000 0.620 89 A CB -0.569 18.420 19.000 -0.019 0.000 0.822 89 A HN 0.519 nan 8.150 nan 0.000 0.443 90 L N -0.804 120.438 121.223 0.032 0.000 2.042 90 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 90 L C 2.664 179.553 176.870 0.033 0.000 1.076 90 L CA 1.824 56.666 54.840 0.003 0.000 0.749 90 L CB -0.728 41.326 42.059 -0.009 0.000 0.893 90 L HN 0.386 nan 8.230 nan 0.000 0.432 91 E N -0.312 119.929 120.200 0.069 0.000 2.058 91 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 91 E C 2.121 178.770 176.600 0.082 0.000 0.997 91 E CA 1.931 58.367 56.400 0.060 0.000 0.801 91 E CB -0.498 29.240 29.700 0.063 0.000 0.746 91 E HN 0.333 nan 8.360 nan 0.000 0.450 92 T N 1.001 115.660 114.554 0.175 0.000 2.821 92 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 92 T C 1.711 176.577 174.700 0.277 0.000 1.046 92 T CA 0.678 62.918 62.100 0.232 0.000 1.139 92 T CB -0.092 68.984 68.868 0.347 0.000 0.871 92 T HN 0.023 nan 8.240 nan 0.000 0.454 93 I N 1.706 122.410 120.570 0.223 0.000 2.127 93 I HA -0.163 4.007 4.170 -0.000 0.000 0.241 93 I C 2.442 178.696 176.117 0.227 0.000 1.075 93 I CA 1.557 63.012 61.300 0.258 0.000 1.334 93 I CB -1.059 36.944 38.000 0.004 0.000 1.040 93 I HN 0.289 nan 8.210 nan 0.000 0.405 94 K N 1.380 121.828 120.400 0.081 0.000 2.009 94 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 94 K C 2.229 178.842 176.600 0.023 0.000 1.049 94 K CA 1.963 58.267 56.287 0.030 0.000 0.929 94 K CB -0.121 32.372 32.500 -0.011 0.000 0.714 94 K HN 0.085 nan 8.250 nan 0.000 0.440 95 K N -0.311 120.075 120.400 -0.024 0.000 2.034 95 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 95 K C 2.149 178.616 176.600 -0.221 0.000 1.051 95 K CA 2.095 58.288 56.287 -0.158 0.000 0.931 95 K CB -0.120 32.225 32.500 -0.259 0.000 0.715 95 K HN 0.397 nan 8.250 nan 0.000 0.446 96 H N -2.238 116.834 119.070 0.003 0.000 2.497 96 H HA 0.017 4.573 4.556 -0.000 0.000 0.282 96 H C 1.471 176.614 175.328 -0.308 0.000 1.003 96 H CA 1.152 57.098 56.048 -0.171 0.000 1.307 96 H CB 0.312 29.922 29.762 -0.252 0.000 1.437 96 H HN 0.222 nan 8.280 nan 0.000 0.544 97 F N 0.198 120.204 119.950 0.094 0.000 2.680 97 F HA 0.362 4.889 4.527 -0.000 0.000 0.290 97 F C 1.369 177.155 175.800 -0.023 0.000 1.114 97 F CA -0.112 57.913 58.000 0.041 0.000 1.333 97 F CB 0.506 39.516 39.000 0.017 0.000 1.091 97 F HN -0.098 nan 8.300 nan 0.000 0.606 98 A N 0.654 123.543 122.820 0.115 0.000 2.404 98 A HA 0.547 4.867 4.320 -0.000 0.000 0.273 98 A C 0.657 178.248 177.584 0.012 0.000 1.144 98 A CA 0.049 52.105 52.037 0.032 0.000 0.806 98 A CB -0.154 18.842 19.000 -0.008 0.000 1.080 98 A HN 0.268 nan 8.150 nan 0.000 0.509 99 S N 0.000 115.705 115.700 0.009 0.000 2.498 99 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 99 S CA 0.000 58.201 58.200 0.001 0.000 1.107 99 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517