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 2wv6_1_K DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGYREMVII SFANGATFQV DATA SEQUENCE EVPXXXXXXX XKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 2 P HA 0.421 nan 4.420 nan 0.000 0.271 2 P C 0.072 177.351 177.300 -0.034 0.000 1.218 2 P CA -0.061 63.013 63.100 -0.044 0.000 0.780 2 P CB 0.574 32.237 31.700 -0.061 0.000 0.901 3 Q N 0.266 120.050 119.800 -0.028 0.000 2.179 3 Q HA 0.165 4.503 4.340 -0.002 0.000 0.213 3 Q C -0.479 175.510 176.000 -0.018 0.000 0.833 3 Q CA -0.327 55.464 55.803 -0.020 0.000 0.990 3 Q CB -0.346 28.382 28.738 -0.016 0.000 1.132 3 Q HN 0.553 nan 8.270 nan 0.000 0.493 4 N N -1.523 117.163 118.700 -0.023 0.000 2.494 4 N HA 0.266 5.005 4.740 -0.002 0.000 0.270 4 N C -0.374 175.121 175.510 -0.025 0.000 1.285 4 N CA -0.953 52.084 53.050 -0.021 0.000 0.812 4 N CB 0.704 39.177 38.487 -0.023 0.000 1.557 4 N HN 0.023 nan 8.380 nan 0.000 0.487 5 I N -0.144 120.413 120.570 -0.022 0.000 2.439 5 I HA -0.177 3.992 4.170 -0.002 0.000 0.251 5 I C 1.026 177.125 176.117 -0.030 0.000 1.139 5 I CA 1.299 62.586 61.300 -0.021 0.000 1.438 5 I CB -0.052 37.934 38.000 -0.024 0.000 1.085 5 I HN 0.734 nan 8.210 nan 0.000 0.427 6 T N 0.417 114.949 114.554 -0.036 0.000 2.708 6 T HA -0.209 4.139 4.350 -0.002 0.000 0.266 6 T C 1.702 176.374 174.700 -0.047 0.000 1.037 6 T CA 1.694 63.768 62.100 -0.043 0.000 1.146 6 T CB -0.209 68.634 68.868 -0.042 0.000 0.865 6 T HN 0.454 nan 8.240 nan 0.000 0.435 7 E N 0.412 120.584 120.200 -0.047 0.000 2.107 7 E HA 0.020 4.368 4.350 -0.002 0.000 0.191 7 E C 2.278 178.829 176.600 -0.082 0.000 0.982 7 E CA 0.511 56.876 56.400 -0.059 0.000 0.809 7 E CB -0.201 29.467 29.700 -0.054 0.000 0.756 7 E HN 0.387 nan 8.360 nan 0.000 0.459 8 L N 0.413 121.590 121.223 -0.077 0.000 2.013 8 L HA -0.284 4.054 4.340 -0.002 0.000 0.212 8 L C 2.758 179.551 176.870 -0.128 0.000 1.073 8 L CA 0.950 55.720 54.840 -0.117 0.000 0.753 8 L CB -0.481 41.548 42.059 -0.051 0.000 0.890 8 L HN 0.348 nan 8.230 nan 0.000 0.432 9 c N -0.585 118.012 118.600 -0.006 0.000 2.413 9 c HA -0.189 4.380 4.570 -0.002 0.000 0.276 9 c C 3.137 177.236 174.090 0.015 0.000 1.248 9 c CA 1.529 57.906 56.329 0.080 0.000 1.742 9 c CB -0.673 41.828 42.510 -0.014 0.000 2.017 9 c HN 0.524 nan 8.230 nan 0.000 0.481 10 S N 0.148 115.814 115.700 -0.058 0.000 2.465 10 S HA -0.145 4.324 4.470 -0.002 0.000 0.241 10 S C 1.429 175.952 174.600 -0.127 0.000 1.000 10 S CA 1.205 59.360 58.200 -0.075 0.000 0.964 10 S CB -0.430 62.728 63.200 -0.070 0.000 0.763 10 S HN 0.742 nan 8.310 nan 0.000 0.512 11 E N -0.561 119.510 120.200 -0.215 0.000 2.478 11 E HA 0.059 4.408 4.350 -0.002 0.000 0.194 11 E C -0.476 175.889 176.600 -0.391 0.000 1.045 11 E CA 0.157 56.371 56.400 -0.310 0.000 0.868 11 E CB 0.180 29.667 29.700 -0.354 0.000 0.885 11 E HN 0.574 nan 8.360 nan 0.000 0.505 12 Y N -0.073 120.128 120.300 -0.165 0.000 2.432 12 Y HA 0.252 4.801 4.550 -0.002 0.000 0.322 12 Y C 0.326 176.113 175.900 -0.188 0.000 1.246 12 Y CA -0.999 57.029 58.100 -0.120 0.000 1.268 12 Y CB 0.676 39.089 38.460 -0.079 0.000 1.276 12 Y HN -0.050 nan 8.280 nan 0.000 0.499 13 H N 0.579 119.860 119.070 0.351 0.000 2.527 13 H HA 0.186 4.741 4.556 -0.002 0.000 0.321 13 H C 0.126 175.636 175.328 0.303 0.000 1.087 13 H CA -0.563 55.637 56.048 0.253 0.000 1.337 13 H CB 0.476 30.365 29.762 0.211 0.000 1.440 13 H HN 0.674 nan 8.280 nan 0.000 0.490 14 N N 1.295 120.173 118.700 0.297 0.000 2.758 14 N HA -0.194 4.545 4.740 -0.002 0.000 0.248 14 N C -0.930 174.709 175.510 0.216 0.000 1.076 14 N CA 0.507 53.708 53.050 0.252 0.000 0.696 14 N CB -0.468 38.191 38.487 0.287 0.000 0.979 14 N HN 0.809 nan 8.380 nan 0.000 0.550 15 T N -1.672 112.920 114.554 0.064 0.000 2.942 15 T HA 0.682 5.030 4.350 -0.002 0.000 0.289 15 T C -0.241 174.408 174.700 -0.084 0.000 1.044 15 T CA -0.683 61.349 62.100 -0.114 0.000 1.023 15 T CB 2.256 70.922 68.868 -0.337 0.000 1.123 15 T HN 0.397 nan 8.240 nan 0.000 0.512 16 Q N 0.186 119.908 119.800 -0.131 0.000 2.534 16 Q HA 0.616 4.955 4.340 -0.002 0.000 0.290 16 Q C -1.495 174.383 176.000 -0.202 0.000 0.991 16 Q CA -1.253 54.451 55.803 -0.164 0.000 0.783 16 Q CB 1.419 30.030 28.738 -0.212 0.000 1.470 16 Q HN 0.535 nan 8.270 nan 0.000 0.406 17 I N 1.741 122.185 120.570 -0.210 0.000 2.428 17 I HA 0.295 4.464 4.170 -0.002 0.000 0.289 17 I C -0.840 175.115 176.117 -0.270 0.000 1.019 17 I CA -0.420 60.772 61.300 -0.180 0.000 1.351 17 I CB 0.388 38.315 38.000 -0.122 0.000 1.412 17 I HN 0.665 nan 8.210 nan 0.000 0.513 18 Y N 3.544 123.776 120.300 -0.114 0.000 2.341 18 Y HA 0.270 4.819 4.550 -0.002 0.000 0.338 18 Y C 0.425 176.246 175.900 -0.132 0.000 0.965 18 Y CA -0.702 57.339 58.100 -0.098 0.000 1.108 18 Y CB 1.657 40.062 38.460 -0.091 0.000 1.180 18 Y HN 0.510 nan 8.280 nan 0.000 0.458 19 E N 3.968 124.202 120.200 0.056 0.000 2.146 19 E HA 0.359 4.708 4.350 -0.002 0.000 0.282 19 E C -0.786 175.792 176.600 -0.035 0.000 0.989 19 E CA -0.003 56.390 56.400 -0.011 0.000 0.799 19 E CB 0.741 30.431 29.700 -0.016 0.000 1.088 19 E HN 0.826 nan 8.360 nan 0.000 0.397 20 L N 3.114 124.272 121.223 -0.108 0.000 2.614 20 L HA 0.200 4.538 4.340 -0.002 0.000 0.185 20 L C 0.164 176.963 176.870 -0.119 0.000 1.098 20 L CA -0.395 54.324 54.840 -0.202 0.000 0.852 20 L CB 0.131 41.907 42.059 -0.472 0.000 1.213 20 L HN 0.567 nan 8.230 nan 0.000 0.491 21 N N 1.958 120.612 118.700 -0.076 0.000 2.714 21 N HA -0.182 4.557 4.740 -0.002 0.000 0.252 21 N C -0.851 174.662 175.510 0.006 0.000 1.014 21 N CA 1.125 54.162 53.050 -0.022 0.000 0.735 21 N CB -1.207 37.271 38.487 -0.014 0.000 0.924 21 N HN 0.576 nan 8.380 nan 0.000 0.540 22 K N -1.341 119.078 120.400 0.032 0.000 2.548 22 K HA 0.416 4.734 4.320 -0.002 0.000 0.282 22 K C -0.383 176.378 176.600 0.269 0.000 1.006 22 K CA -1.062 55.298 56.287 0.121 0.000 0.892 22 K CB 1.784 34.359 32.500 0.125 0.000 1.499 22 K HN 0.116 nan 8.250 nan 0.000 0.433 23 E N 1.325 121.663 120.200 0.231 0.000 2.349 23 E HA 0.299 4.648 4.350 -0.002 0.000 0.265 23 E C -0.448 176.293 176.600 0.235 0.000 1.064 23 E CA -0.802 55.721 56.400 0.205 0.000 0.886 23 E CB 0.780 30.521 29.700 0.069 0.000 1.036 23 E HN 0.422 nan 8.360 nan 0.000 0.413 24 I N 2.577 123.197 120.570 0.083 0.000 2.598 24 I HA -0.052 4.117 4.170 -0.002 0.000 0.284 24 I C 1.374 177.508 176.117 0.028 0.000 1.140 24 I CA 0.135 61.325 61.300 -0.183 0.000 1.420 24 I CB 0.576 38.546 38.000 -0.051 0.000 1.387 24 I HN 0.727 nan 8.210 nan 0.000 0.553 25 K N 3.786 124.161 120.400 -0.040 0.000 2.128 25 K HA 0.085 4.404 4.320 -0.002 0.000 0.202 25 K C 0.128 176.811 176.600 0.138 0.000 1.050 25 K CA 1.007 57.340 56.287 0.077 0.000 0.966 25 K CB 0.410 32.935 32.500 0.043 0.000 0.759 25 K HN 0.705 nan 8.250 nan 0.000 0.454 26 T N -0.249 114.299 114.554 -0.009 0.000 2.893 26 T HA 0.291 4.640 4.350 -0.002 0.000 0.293 26 T C -1.920 172.656 174.700 -0.207 0.000 1.027 26 T CA -0.581 61.446 62.100 -0.122 0.000 0.988 26 T CB 1.334 70.133 68.868 -0.115 0.000 1.043 26 T HN 0.136 nan 8.240 nan 0.000 0.461 27 Y N 1.541 121.505 120.300 -0.560 0.000 2.361 27 Y HA 0.600 5.149 4.550 -0.002 0.000 0.337 27 Y C -0.867 174.841 175.900 -0.321 0.000 0.965 27 Y CA -0.407 57.424 58.100 -0.448 0.000 1.091 27 Y CB 1.612 39.693 38.460 -0.632 0.000 1.182 27 Y HN 0.628 nan 8.280 nan 0.000 0.450 28 T N 6.454 120.579 114.554 -0.716 0.000 2.848 28 T HA 0.379 4.728 4.350 -0.002 0.000 0.285 28 T C -1.380 172.938 174.700 -0.636 0.000 0.995 28 T CA -0.871 60.928 62.100 -0.502 0.000 0.970 28 T CB 1.267 69.960 68.868 -0.293 0.000 0.976 28 T HN 0.712 nan 8.240 nan 0.000 0.441 29 E N 1.019 120.985 120.200 -0.390 0.000 2.272 29 E HA 0.718 5.067 4.350 -0.002 0.000 0.269 29 E C -1.092 175.434 176.600 -0.124 0.000 0.877 29 E CA -0.975 55.277 56.400 -0.248 0.000 0.755 29 E CB 1.749 31.375 29.700 -0.125 0.000 1.192 29 E HN 0.534 nan 8.360 nan 0.000 0.422 30 S N 3.129 118.766 115.700 -0.106 0.000 2.549 30 S HA 0.484 4.952 4.470 -0.002 0.000 0.280 30 S C -0.266 174.294 174.600 -0.066 0.000 1.109 30 S CA -1.042 57.112 58.200 -0.076 0.000 0.905 30 S CB 0.858 64.010 63.200 -0.080 0.000 1.081 30 S HN 0.552 nan 8.310 nan 0.000 0.477 31 L N 1.830 123.023 121.223 -0.050 0.000 2.410 31 L HA 0.534 4.872 4.340 -0.002 0.000 0.273 31 L C 0.587 177.420 176.870 -0.061 0.000 1.144 31 L CA -0.210 54.601 54.840 -0.049 0.000 0.863 31 L CB 0.789 42.830 42.059 -0.030 0.000 1.140 31 L HN 1.010 nan 8.230 nan 0.000 0.463 32 A N 2.922 125.691 122.820 -0.085 0.000 3.234 32 A HA 0.589 4.908 4.320 -0.002 0.000 0.247 32 A C 0.693 178.211 177.584 -0.110 0.000 0.938 32 A CA 0.142 52.121 52.037 -0.096 0.000 1.039 32 A CB 0.181 19.106 19.000 -0.125 0.000 1.197 32 A HN 0.998 nan 8.150 nan 0.000 0.498 33 G N 0.908 109.679 108.800 -0.048 0.000 2.595 33 G HA2 -0.439 3.520 3.960 -0.002 0.000 0.297 33 G HA3 -0.439 3.520 3.960 -0.002 0.000 0.297 33 G C 0.975 175.883 174.900 0.014 0.000 1.181 33 G CA 1.255 46.362 45.100 0.011 0.000 0.963 33 G HN 1.803 nan 8.290 nan 0.000 0.541 34 Y N 3.185 123.483 120.300 -0.003 0.000 2.571 34 Y HA 0.409 4.958 4.550 -0.002 0.000 0.294 34 Y C 1.364 177.266 175.900 0.002 0.000 1.141 34 Y CA 1.203 59.303 58.100 -0.000 0.000 1.308 34 Y CB -0.116 38.344 38.460 -0.001 0.000 1.002 34 Y HN 0.820 nan 8.280 nan 0.000 0.551 35 R N -0.112 120.055 120.500 -0.556 0.000 2.808 35 R HA 0.496 4.835 4.340 -0.002 0.000 0.272 35 R C -1.206 174.947 176.300 -0.244 0.000 0.995 35 R CA -0.836 55.005 56.100 -0.431 0.000 0.917 35 R CB 1.515 31.403 30.300 -0.687 0.000 1.217 35 R HN 0.116 nan 8.270 nan 0.000 0.471 36 E N 1.494 121.606 120.200 -0.148 0.000 2.266 36 E HA 0.181 4.529 4.350 -0.002 0.000 0.277 36 E C -0.821 175.714 176.600 -0.109 0.000 1.018 36 E CA -0.763 55.575 56.400 -0.103 0.000 0.840 36 E CB 1.643 31.312 29.700 -0.052 0.000 1.082 36 E HN 0.360 nan 8.360 nan 0.000 0.395 37 M N 2.930 122.465 119.600 -0.108 0.000 2.249 37 M HA 0.225 4.704 4.480 -0.002 0.000 0.351 37 M C -1.345 174.883 176.300 -0.121 0.000 1.180 37 M CA -0.294 54.944 55.300 -0.104 0.000 1.127 37 M CB 0.899 33.438 32.600 -0.101 0.000 1.546 37 M HN 0.172 nan 8.290 nan 0.000 0.461 38 V N 6.615 126.459 119.914 -0.116 0.000 2.525 38 V HA 0.518 4.637 4.120 -0.002 0.000 0.299 38 V C -0.755 175.246 176.094 -0.154 0.000 1.034 38 V CA -0.574 61.614 62.300 -0.187 0.000 0.863 38 V CB 1.770 33.536 31.823 -0.096 0.000 0.999 38 V HN 0.753 nan 8.190 nan 0.000 0.423 39 I N 6.218 126.642 120.570 -0.244 0.000 2.465 39 I HA 0.615 4.784 4.170 -0.002 0.000 0.291 39 I C -0.462 175.541 176.117 -0.191 0.000 1.014 39 I CA -0.667 60.539 61.300 -0.156 0.000 1.093 39 I CB 2.017 39.926 38.000 -0.152 0.000 1.267 39 I HN 0.611 nan 8.210 nan 0.000 0.431 40 I N 2.655 123.182 120.570 -0.071 0.000 2.740 40 I HA 0.849 5.018 4.170 -0.002 0.000 0.303 40 I C -0.330 175.716 176.117 -0.117 0.000 1.044 40 I CA -0.369 60.873 61.300 -0.096 0.000 1.064 40 I CB 2.249 40.227 38.000 -0.037 0.000 1.249 40 I HN 0.601 nan 8.210 nan 0.000 0.433 41 S N 3.250 118.814 115.700 -0.228 0.000 2.595 41 S HA 0.755 5.224 4.470 -0.002 0.000 0.281 41 S C -1.107 173.307 174.600 -0.309 0.000 1.117 41 S CA -0.644 57.451 58.200 -0.174 0.000 0.873 41 S CB 1.651 64.788 63.200 -0.106 0.000 1.108 41 S HN 0.566 nan 8.310 nan 0.000 0.477 42 F N 0.194 120.165 119.950 0.036 0.000 2.557 42 F HA 0.758 5.284 4.527 -0.002 0.000 0.336 42 F C 1.680 177.494 175.800 0.023 0.000 1.058 42 F CA -0.715 57.318 58.000 0.056 0.000 0.988 42 F CB 1.114 40.162 39.000 0.080 0.000 1.275 42 F HN 0.820 nan 8.300 nan 0.000 0.488 43 A N 0.838 123.799 122.820 0.235 0.000 2.024 43 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 43 A C 1.692 179.330 177.584 0.091 0.000 1.164 43 A CA 2.019 54.130 52.037 0.124 0.000 0.643 43 A CB -1.021 18.044 19.000 0.108 0.000 0.806 43 A HN 0.748 nan 8.150 nan 0.000 0.451 44 N N -1.194 117.569 118.700 0.104 0.000 2.383 44 N HA 0.214 4.953 4.740 -0.002 0.000 0.192 44 N C 1.028 176.557 175.510 0.032 0.000 1.141 44 N CA 1.199 54.282 53.050 0.055 0.000 0.851 44 N CB -0.286 38.225 38.487 0.040 0.000 0.976 44 N HN 0.781 nan 8.380 nan 0.000 0.465 45 G N -0.823 108.002 108.800 0.041 0.000 2.195 45 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 45 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 45 G C 0.265 175.129 174.900 -0.060 0.000 0.984 45 G CA 0.139 45.234 45.100 -0.008 0.000 0.633 45 G HN 0.825 nan 8.290 nan 0.000 0.525 46 A N 0.965 123.758 122.820 -0.045 0.000 2.524 46 A HA 0.593 4.912 4.320 -0.002 0.000 0.250 46 A C 0.859 178.257 177.584 -0.310 0.000 1.078 46 A CA 1.593 53.485 52.037 -0.241 0.000 0.761 46 A CB 0.008 18.904 19.000 -0.174 0.000 1.012 46 A HN 1.878 nan 8.150 nan 0.000 0.500 47 T N 0.100 114.237 114.554 -0.695 0.000 2.841 47 T HA 0.783 5.132 4.350 -0.002 0.000 0.283 47 T C -0.735 173.447 174.700 -0.864 0.000 1.000 47 T CA -0.520 61.263 62.100 -0.529 0.000 0.977 47 T CB 0.799 69.503 68.868 -0.273 0.000 0.979 47 T HN 0.350 nan 8.240 nan 0.000 0.446 48 F N 0.799 120.770 119.950 0.034 0.000 2.613 48 F HA 0.642 5.168 4.527 -0.001 0.000 0.310 48 F C -0.069 175.745 175.800 0.025 0.000 1.085 48 F CA -0.874 57.156 58.000 0.051 0.000 0.945 48 F CB 2.482 41.546 39.000 0.107 0.000 1.298 48 F HN 0.884 nan 8.300 nan 0.000 0.455 49 Q N -0.249 119.689 119.800 0.231 0.000 2.587 49 Q HA 0.860 5.199 4.340 -0.002 0.000 0.293 49 Q C -2.023 174.058 176.000 0.135 0.000 1.083 49 Q CA -1.204 54.671 55.803 0.120 0.000 0.792 49 Q CB 2.480 31.249 28.738 0.052 0.000 1.484 49 Q HN 0.382 nan 8.270 nan 0.000 0.446 50 V N 1.207 121.171 119.914 0.084 0.000 2.333 50 V HA 0.524 4.643 4.120 -0.002 0.000 0.274 50 V C -0.640 175.489 176.094 0.059 0.000 1.028 50 V CA -0.052 62.301 62.300 0.089 0.000 0.851 50 V CB 0.300 32.167 31.823 0.074 0.000 1.000 50 V HN 0.864 nan 8.190 nan 0.000 0.456 51 E N 3.954 124.199 120.200 0.075 0.000 2.478 51 E HA 0.419 4.768 4.350 -0.002 0.000 0.293 51 E C -1.256 175.332 176.600 -0.021 0.000 1.011 51 E CA -0.834 55.578 56.400 0.021 0.000 0.834 51 E CB 2.210 31.910 29.700 0.000 0.000 1.226 51 E HN 0.479 nan 8.360 nan 0.000 0.419 52 V N 2.237 122.110 119.914 -0.067 0.000 2.508 52 V HA 0.505 4.624 4.120 -0.002 0.000 0.281 52 V C -1.749 174.157 176.094 -0.315 0.000 1.041 52 V CA -1.062 61.118 62.300 -0.199 0.000 1.016 52 V CB -0.192 31.560 31.823 -0.118 0.000 0.984 52 V HN 0.649 nan 8.190 nan 0.000 0.478 63 R N 1.880 122.416 120.500 0.059 0.000 2.081 63 R HA 0.063 4.402 4.340 -0.002 0.000 0.235 63 R C -0.963 175.370 176.300 0.054 0.000 1.131 63 R CA 2.465 58.596 56.100 0.051 0.000 0.960 63 R CB -1.094 29.232 30.300 0.043 0.000 0.856 63 R HN 0.488 nan 8.270 nan 0.000 0.436 64 P HA -0.078 nan 4.420 nan 0.000 0.218 64 P C 0.971 178.316 177.300 0.074 0.000 1.149 64 P CA 1.129 64.270 63.100 0.069 0.000 0.817 64 P CB -0.005 31.744 31.700 0.082 0.000 0.785 65 L N -0.532 120.736 121.223 0.076 0.000 2.046 65 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 65 L C 2.512 179.421 176.870 0.064 0.000 1.077 65 L CA 1.453 56.338 54.840 0.076 0.000 0.747 65 L CB -0.858 41.244 42.059 0.072 0.000 0.896 65 L HN -0.011 nan 8.230 nan 0.000 0.432 66 E N 0.062 120.296 120.200 0.056 0.000 2.085 66 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 66 E C 2.264 178.894 176.600 0.050 0.000 0.994 66 E CA 1.375 57.804 56.400 0.049 0.000 0.801 66 E CB -0.105 29.620 29.700 0.043 0.000 0.743 66 E HN 0.375 nan 8.360 nan 0.000 0.453 67 R N 0.596 121.126 120.500 0.049 0.000 2.073 67 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 67 R C 2.452 178.785 176.300 0.054 0.000 1.134 67 R CA 1.619 57.747 56.100 0.045 0.000 0.952 67 R CB -0.284 30.042 30.300 0.043 0.000 0.850 67 R HN 0.133 nan 8.270 nan 0.000 0.433 68 M N 0.779 120.418 119.600 0.065 0.000 2.108 68 M HA -0.199 4.279 4.480 -0.002 0.000 0.261 68 M C 1.801 178.155 176.300 0.090 0.000 1.066 68 M CA 1.893 57.238 55.300 0.075 0.000 1.107 68 M CB 0.015 32.664 32.600 0.082 0.000 1.356 68 M HN 0.093 nan 8.290 nan 0.000 0.406 69 K N 0.053 120.507 120.400 0.091 0.000 2.063 69 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 69 K C 1.500 178.179 176.600 0.131 0.000 1.048 69 K CA 1.748 58.108 56.287 0.121 0.000 0.928 69 K CB -0.307 32.252 32.500 0.098 0.000 0.713 69 K HN 0.413 nan 8.250 nan 0.000 0.442 70 D N 0.044 120.490 120.400 0.077 0.000 2.144 70 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 70 D C 1.845 178.164 176.300 0.031 0.000 0.978 70 D CA 1.199 55.221 54.000 0.037 0.000 0.833 70 D CB -0.357 40.449 40.800 0.011 0.000 0.961 70 D HN 0.132 nan 8.370 nan 0.000 0.470 71 T N 1.155 115.739 114.554 0.051 0.000 2.746 71 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 71 T C 2.196 176.944 174.700 0.081 0.000 1.039 71 T CA 0.597 62.729 62.100 0.053 0.000 1.142 71 T CB -0.210 68.691 68.868 0.055 0.000 0.866 71 T HN 0.132 nan 8.240 nan 0.000 0.444 72 L N 0.472 121.770 121.223 0.124 0.000 2.056 72 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 72 L C 2.850 179.831 176.870 0.186 0.000 1.078 72 L CA 1.318 56.267 54.840 0.183 0.000 0.749 72 L CB -0.561 41.640 42.059 0.237 0.000 0.901 72 L HN 0.168 nan 8.230 nan 0.000 0.433 73 R N 0.616 121.181 120.500 0.108 0.000 2.073 73 R HA -0.186 4.152 4.340 -0.002 0.000 0.234 73 R C 2.363 178.665 176.300 0.005 0.000 1.134 73 R CA 1.576 57.559 56.100 -0.195 0.000 0.952 73 R CB -0.256 29.886 30.300 -0.263 0.000 0.850 73 R HN 0.322 nan 8.270 nan 0.000 0.433 74 A N 0.794 123.603 122.820 -0.018 0.000 1.902 74 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 74 A C 2.399 180.025 177.584 0.069 0.000 1.181 74 A CA 1.726 53.758 52.037 -0.009 0.000 0.623 74 A CB -0.875 18.104 19.000 -0.034 0.000 0.818 74 A HN 0.567 nan 8.150 nan 0.000 0.443 75 A N -1.337 121.531 122.820 0.080 0.000 1.883 75 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 75 A C 2.164 179.792 177.584 0.073 0.000 1.186 75 A CA 1.841 53.927 52.037 0.082 0.000 0.624 75 A CB -0.903 18.162 19.000 0.108 0.000 0.822 75 A HN 0.784 nan 8.150 nan 0.000 0.444 76 Y N -0.847 119.476 120.300 0.038 0.000 2.114 76 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 76 Y C 2.017 177.919 175.900 0.003 0.000 1.143 76 Y CA 1.972 60.070 58.100 -0.004 0.000 1.135 76 Y CB -0.574 37.849 38.460 -0.063 0.000 0.980 76 Y HN 0.282 nan 8.280 nan 0.000 0.499 77 F N 0.022 119.870 119.950 -0.169 0.000 2.216 77 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 77 F C 2.506 178.175 175.800 -0.218 0.000 1.085 77 F CA 1.888 59.777 58.000 -0.184 0.000 1.326 77 F CB -0.396 38.559 39.000 -0.074 0.000 1.027 77 F HN 0.220 nan 8.300 nan 0.000 0.497 78 T N -3.767 110.794 114.554 0.011 0.000 3.065 78 T HA 0.298 4.647 4.350 -0.002 0.000 0.252 78 T C 1.654 176.309 174.700 -0.076 0.000 1.099 78 T CA 0.472 62.562 62.100 -0.018 0.000 1.063 78 T CB 0.110 68.984 68.868 0.010 0.000 0.948 78 T HN 0.393 nan 8.240 nan 0.000 0.506 79 G N 1.276 109.990 108.800 -0.143 0.000 2.198 79 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.260 79 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.260 79 G C -0.058 174.818 174.900 -0.041 0.000 1.025 79 G CA 0.101 45.125 45.100 -0.127 0.000 0.769 79 G HN 0.612 nan 8.290 nan 0.000 0.507 80 I N 0.078 120.641 120.570 -0.012 0.000 2.634 80 I HA 0.394 4.562 4.170 -0.002 0.000 0.284 80 I C 0.847 176.995 176.117 0.052 0.000 1.124 80 I CA -0.249 61.063 61.300 0.019 0.000 1.417 80 I CB 0.871 38.886 38.000 0.025 0.000 1.396 80 I HN 0.125 nan 8.210 nan 0.000 0.571 81 K N 4.351 124.784 120.400 0.054 0.000 2.322 81 K HA 0.347 4.666 4.320 -0.002 0.000 0.283 81 K C -1.134 175.521 176.600 0.092 0.000 1.042 81 K CA -0.251 56.083 56.287 0.079 0.000 0.958 81 K CB 0.678 33.209 32.500 0.051 0.000 0.984 81 K HN 0.354 nan 8.250 nan 0.000 0.473 82 V N 3.788 123.790 119.914 0.146 0.000 2.408 82 V HA 0.036 4.155 4.120 -0.002 0.000 0.267 82 V C 1.164 177.278 176.094 0.033 0.000 1.047 82 V CA 0.008 62.381 62.300 0.121 0.000 0.937 82 V CB 1.038 33.006 31.823 0.242 0.000 0.999 82 V HN 0.953 nan 8.190 nan 0.000 0.472 83 S N 4.679 120.384 115.700 0.010 0.000 2.317 83 S HA 0.124 4.593 4.470 -0.002 0.000 0.212 83 S C 0.755 175.327 174.600 -0.046 0.000 1.030 83 S CA 0.940 59.131 58.200 -0.016 0.000 0.970 83 S CB 0.151 63.346 63.200 -0.009 0.000 0.928 83 S HN 0.749 nan 8.310 nan 0.000 0.451 84 K N 0.151 120.524 120.400 -0.045 0.000 2.435 84 K HA 0.599 4.917 4.320 -0.002 0.000 0.251 84 K C -1.597 174.951 176.600 -0.087 0.000 0.954 84 K CA -0.514 55.734 56.287 -0.066 0.000 0.820 84 K CB 2.064 34.533 32.500 -0.052 0.000 1.292 84 K HN 0.208 nan 8.250 nan 0.000 0.436 85 L N 1.171 122.317 121.223 -0.129 0.000 2.365 85 L HA 0.477 4.816 4.340 -0.002 0.000 0.273 85 L C -0.669 176.111 176.870 -0.150 0.000 1.000 85 L CA -1.102 53.632 54.840 -0.177 0.000 0.819 85 L CB 1.973 43.808 42.059 -0.373 0.000 1.284 85 L HN 0.683 nan 8.230 nan 0.000 0.418 86 c N 4.862 123.361 118.600 -0.169 0.000 2.285 86 c HA 0.731 5.299 4.570 -0.002 0.000 0.335 86 c C 0.177 174.085 174.090 -0.303 0.000 1.267 86 c CA -0.439 55.762 56.329 -0.213 0.000 1.762 86 c CB -0.162 42.227 42.510 -0.200 0.000 2.365 86 c HN 0.604 nan 8.230 nan 0.000 0.527 87 V N 5.009 124.787 119.914 -0.226 0.000 2.914 87 V HA 0.699 4.818 4.120 -0.002 0.000 0.314 87 V C -0.553 175.454 176.094 -0.145 0.000 1.084 87 V CA -0.926 61.291 62.300 -0.138 0.000 0.963 87 V CB 1.566 33.468 31.823 0.132 0.000 1.025 87 V HN 0.921 nan 8.190 nan 0.000 0.432 88 W N 1.714 123.028 121.300 0.023 0.000 2.251 88 W HA 0.408 5.066 4.660 -0.002 0.000 0.329 88 W C 0.699 177.272 176.519 0.091 0.000 1.234 88 W CA -0.309 57.056 57.345 0.034 0.000 1.228 88 W CB 0.976 30.442 29.460 0.010 0.000 1.135 88 W HN 0.698 nan 8.180 nan 0.000 0.576 89 N N 2.558 121.452 118.700 0.323 0.000 2.346 89 N HA -0.098 4.641 4.740 -0.002 0.000 0.225 89 N C 1.064 176.687 175.510 0.188 0.000 1.144 89 N CA 0.028 53.216 53.050 0.230 0.000 0.837 89 N CB -0.104 38.483 38.487 0.166 0.000 1.069 89 N HN 0.456 nan 8.380 nan 0.000 0.487 90 N N 1.101 119.919 118.700 0.198 0.000 2.073 90 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 90 N C 0.457 176.020 175.510 0.088 0.000 1.075 90 N CA 1.105 54.221 53.050 0.110 0.000 0.866 90 N CB -0.312 38.210 38.487 0.059 0.000 1.051 90 N HN -0.000 nan 8.380 nan 0.000 0.437 91 K N -0.495 119.955 120.400 0.083 0.000 2.087 91 K HA 0.362 4.681 4.320 -0.002 0.000 0.255 91 K C -0.576 176.060 176.600 0.060 0.000 0.988 91 K CA -0.479 55.840 56.287 0.053 0.000 0.915 91 K CB 1.196 33.717 32.500 0.035 0.000 1.043 91 K HN 0.182 nan 8.250 nan 0.000 0.457 92 T N 3.508 118.078 114.554 0.027 0.000 2.845 92 T HA 0.256 4.605 4.350 -0.002 0.000 0.288 92 T C -2.334 172.358 174.700 -0.014 0.000 0.980 92 T CA -1.397 60.701 62.100 -0.003 0.000 1.071 92 T CB 0.932 69.782 68.868 -0.030 0.000 0.941 92 T HN 0.316 nan 8.240 nan 0.000 0.487 93 P HA 0.215 nan 4.420 nan 0.000 0.275 93 P C -0.292 177.049 177.300 0.068 0.000 1.227 93 P CA -0.523 62.555 63.100 -0.036 0.000 0.781 93 P CB 0.285 31.959 31.700 -0.044 0.000 0.906 94 N N 0.356 119.137 118.700 0.135 0.000 2.454 94 N HA 0.105 4.843 4.740 -0.002 0.000 0.254 94 N C -0.090 175.626 175.510 0.344 0.000 1.228 94 N CA 0.319 53.542 53.050 0.289 0.000 0.900 94 N CB 0.174 38.917 38.487 0.426 0.000 1.089 94 N HN 0.320 nan 8.380 nan 0.000 0.449 95 S N 1.444 117.344 115.700 0.335 0.000 2.565 95 S HA 0.242 4.711 4.470 -0.002 0.000 0.276 95 S C 0.318 175.156 174.600 0.397 0.000 1.326 95 S CA -0.452 57.965 58.200 0.362 0.000 1.045 95 S CB 0.276 63.700 63.200 0.372 0.000 0.918 95 S HN 0.306 nan 8.310 nan 0.000 0.505 96 I N 2.641 123.370 120.570 0.265 0.000 2.342 96 I HA 0.256 4.424 4.170 -0.002 0.000 0.291 96 I C 0.989 177.116 176.117 0.017 0.000 1.010 96 I CA -0.255 61.090 61.300 0.076 0.000 1.308 96 I CB 1.297 39.326 38.000 0.048 0.000 1.400 96 I HN 0.801 nan 8.210 nan 0.000 0.488 97 A N 5.284 127.859 122.820 -0.409 0.000 2.014 97 A HA 0.703 5.022 4.320 -0.002 0.000 0.210 97 A C 0.853 178.248 177.584 -0.316 0.000 1.188 97 A CA 0.686 52.278 52.037 -0.743 0.000 0.731 97 A CB 0.249 18.030 19.000 -2.031 0.000 0.858 97 A HN 0.736 nan 8.150 nan 0.000 0.464 98 A N -1.072 121.617 122.820 -0.218 0.000 2.604 98 A HA 0.681 5.000 4.320 -0.002 0.000 0.295 98 A C -1.290 176.253 177.584 -0.068 0.000 1.067 98 A CA -0.279 51.713 52.037 -0.075 0.000 0.683 98 A CB 0.749 19.742 19.000 -0.011 0.000 1.281 98 A HN 0.595 nan 8.150 nan 0.000 0.407 99 I N 0.287 120.843 120.570 -0.023 0.000 2.647 99 I HA 0.588 4.757 4.170 -0.002 0.000 0.295 99 I C -0.645 175.469 176.117 -0.004 0.000 1.078 99 I CA -0.330 60.961 61.300 -0.016 0.000 1.048 99 I CB 1.821 39.830 38.000 0.014 0.000 1.239 99 I HN 0.823 nan 8.210 nan 0.000 0.421 100 E N 7.737 127.932 120.200 -0.009 0.000 2.176 100 E HA 0.488 4.837 4.350 -0.002 0.000 0.267 100 E C -1.911 174.695 176.600 0.009 0.000 0.893 100 E CA -0.684 55.715 56.400 -0.002 0.000 0.761 100 E CB 1.580 31.273 29.700 -0.013 0.000 1.133 100 E HN 0.575 nan 8.360 nan 0.000 0.409 101 L N 3.236 124.469 121.223 0.016 0.000 2.313 101 L HA 0.545 4.884 4.340 -0.002 0.000 0.283 101 L C -0.057 176.822 176.870 0.015 0.000 1.013 101 L CA -0.505 54.349 54.840 0.024 0.000 0.816 101 L CB 1.741 43.818 42.059 0.031 0.000 1.236 101 L HN 0.451 nan 8.230 nan 0.000 0.419 102 S N 0.000 115.709 115.700 0.014 0.000 2.498 102 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 102 S CA 0.000 58.205 58.200 0.009 0.000 1.107 102 S CB 0.000 63.202 63.200 0.003 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517