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 2wh1_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 2.051 122.458 120.400 0.013 0.000 2.325 3 K HA -0.087 4.233 4.320 0.000 0.000 0.258 3 K C 0.692 177.316 176.600 0.040 0.000 1.250 3 K CA 0.389 56.691 56.287 0.025 0.000 1.260 3 K CB 0.258 32.771 32.500 0.022 0.000 0.785 3 K HN 0.301 nan 8.250 nan 0.000 0.501 4 K N 1.958 122.392 120.400 0.056 0.000 2.586 4 K HA -0.080 4.240 4.320 0.000 0.000 0.280 4 K C -0.618 176.002 176.600 0.035 0.000 0.972 4 K CA 0.427 56.744 56.287 0.050 0.000 1.040 4 K CB 0.480 33.030 32.500 0.084 0.000 0.870 4 K HN 0.268 nan 8.250 nan 0.000 0.497 5 V N 5.331 125.223 119.914 -0.037 0.000 3.007 5 V HA 0.603 4.723 4.120 0.000 0.000 0.311 5 V C -0.653 175.343 176.094 -0.163 0.000 1.120 5 V CA -0.965 61.281 62.300 -0.090 0.000 0.980 5 V CB 1.834 33.625 31.823 -0.054 0.000 1.033 5 V HN 0.714 nan 8.190 nan 0.000 0.429 6 L N 2.138 123.217 121.223 -0.241 0.000 2.518 6 L HA 0.719 5.059 4.340 0.000 0.000 0.257 6 L C -0.620 176.116 176.870 -0.224 0.000 0.980 6 L CA -0.451 54.235 54.840 -0.258 0.000 0.837 6 L CB 3.103 44.913 42.059 -0.416 0.000 1.410 6 L HN 0.827 nan 8.230 nan 0.000 0.410 7 T N -1.217 113.240 114.554 -0.161 0.000 2.807 7 T HA 0.896 5.246 4.350 0.000 0.000 0.279 7 T C -0.318 174.314 174.700 -0.113 0.000 0.993 7 T CA -0.644 61.379 62.100 -0.127 0.000 0.970 7 T CB 1.969 70.787 68.868 -0.083 0.000 0.950 7 T HN 0.872 nan 8.240 nan 0.000 0.441 8 G N 1.292 110.026 108.800 -0.109 0.000 2.632 8 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 8 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 8 G C -0.929 173.924 174.900 -0.077 0.000 1.465 8 G CA -0.800 44.250 45.100 -0.083 0.000 0.824 8 G HN 0.835 nan 8.290 nan 0.000 0.509 9 V N -0.089 119.787 119.914 -0.063 0.000 2.999 9 V HA 0.220 4.340 4.120 0.000 0.000 0.307 9 V C 0.656 176.712 176.094 -0.065 0.000 1.084 9 V CA -0.198 62.069 62.300 -0.055 0.000 1.155 9 V CB 1.396 33.191 31.823 -0.048 0.000 0.975 9 V HN 0.548 nan 8.190 nan 0.000 0.490 10 V N 4.311 124.200 119.914 -0.041 0.000 2.350 10 V HA 0.227 4.347 4.120 0.000 0.000 0.276 10 V C 0.511 176.595 176.094 -0.016 0.000 1.028 10 V CA -0.169 62.113 62.300 -0.030 0.000 0.860 10 V CB 1.259 33.081 31.823 -0.001 0.000 0.990 10 V HN 0.770 nan 8.190 nan 0.000 0.453 11 V N 1.359 121.252 119.914 -0.034 0.000 3.177 11 V HA 0.625 4.745 4.120 0.000 0.000 0.342 11 V C 0.284 176.426 176.094 0.079 0.000 1.379 11 V CA 0.212 62.517 62.300 0.008 0.000 1.191 11 V CB -0.230 31.506 31.823 -0.145 0.000 1.167 11 V HN 0.833 nan 8.190 nan 0.000 0.471 12 S N 1.054 116.789 115.700 0.057 0.000 2.714 12 S HA 0.356 4.826 4.470 0.000 0.000 0.284 12 S C -1.814 172.818 174.600 0.054 0.000 1.019 12 S CA 0.210 58.451 58.200 0.068 0.000 0.856 12 S CB 1.622 64.873 63.200 0.085 0.000 1.075 12 S HN 0.819 nan 8.310 nan 0.000 0.455 13 D N 1.572 122.003 120.400 0.052 0.000 3.120 13 D HA 0.162 4.802 4.640 0.000 0.000 0.331 13 D C 0.204 176.528 176.300 0.039 0.000 1.595 13 D CA -0.385 53.643 54.000 0.046 0.000 0.771 13 D CB -0.412 40.418 40.800 0.050 0.000 1.274 13 D HN 0.501 nan 8.370 nan 0.000 0.503 14 K N -0.048 120.377 120.400 0.042 0.000 2.432 14 K HA 0.181 4.501 4.320 0.000 0.000 0.196 14 K C 1.054 177.673 176.600 0.032 0.000 1.038 14 K CA 0.487 56.795 56.287 0.036 0.000 0.986 14 K CB 0.344 32.867 32.500 0.039 0.000 0.782 14 K HN 0.230 nan 8.250 nan 0.000 0.485 15 M N 0.897 120.517 119.600 0.034 0.000 2.359 15 M HA 0.124 4.604 4.480 0.000 0.000 0.322 15 M C -0.281 176.033 176.300 0.023 0.000 1.166 15 M CA -0.320 54.999 55.300 0.031 0.000 1.067 15 M CB 1.454 34.077 32.600 0.039 0.000 1.523 15 M HN -0.075 nan 8.290 nan 0.000 0.467 16 Q N 1.556 121.368 119.800 0.020 0.000 2.314 16 Q HA 0.204 4.544 4.340 0.000 0.000 0.257 16 Q C -0.754 175.244 176.000 -0.004 0.000 0.975 16 Q CA -0.115 55.694 55.803 0.010 0.000 0.933 16 Q CB 0.540 29.286 28.738 0.014 0.000 1.195 16 Q HN 0.472 nan 8.270 nan 0.000 0.426 17 K N 0.834 121.213 120.400 -0.035 0.000 3.125 17 K HA -0.159 4.161 4.320 0.000 0.000 0.268 17 K C -0.998 175.526 176.600 -0.127 0.000 1.078 17 K CA 0.643 56.859 56.287 -0.119 0.000 0.775 17 K CB -1.682 30.739 32.500 -0.132 0.000 1.253 17 K HN 0.707 nan 8.250 nan 0.000 0.486 18 T N -1.192 113.340 114.554 -0.037 0.000 2.830 18 T HA 0.584 4.934 4.350 0.000 0.000 0.322 18 T C -0.995 173.725 174.700 0.034 0.000 1.501 18 T CA -0.469 61.641 62.100 0.016 0.000 1.036 18 T CB 2.487 71.389 68.868 0.056 0.000 1.379 18 T HN 0.320 nan 8.240 nan 0.000 0.493 19 V N -1.380 118.563 119.914 0.047 0.000 2.891 19 V HA 0.729 4.849 4.120 0.000 0.000 0.304 19 V C -0.417 175.702 176.094 0.042 0.000 1.171 19 V CA -0.962 61.363 62.300 0.041 0.000 0.943 19 V CB 1.564 33.406 31.823 0.032 0.000 1.037 19 V HN 0.899 nan 8.190 nan 0.000 0.427 20 T N 3.440 118.015 114.554 0.036 0.000 2.832 20 T HA 0.574 4.924 4.350 0.000 0.000 0.296 20 T C -0.114 174.581 174.700 -0.008 0.000 0.968 20 T CA -0.162 61.953 62.100 0.025 0.000 1.107 20 T CB 1.216 70.098 68.868 0.023 0.000 0.916 20 T HN 0.772 nan 8.240 nan 0.000 0.517 21 V N 5.041 124.957 119.914 0.002 0.000 2.376 21 V HA 0.290 4.410 4.120 0.000 0.000 0.287 21 V C -0.284 175.799 176.094 -0.018 0.000 1.015 21 V CA -0.944 61.342 62.300 -0.023 0.000 0.834 21 V CB 1.392 33.199 31.823 -0.028 0.000 1.001 21 V HN 0.685 nan 8.190 nan 0.000 0.428 22 L N 7.881 129.039 121.223 -0.108 0.000 2.342 22 L HA 0.451 4.791 4.340 0.000 0.000 0.285 22 L C -0.218 176.619 176.870 -0.055 0.000 1.095 22 L CA 0.531 55.286 54.840 -0.142 0.000 0.843 22 L CB 0.805 42.684 42.059 -0.301 0.000 1.201 22 L HN 0.440 nan 8.230 nan 0.000 0.445 23 V N 5.607 125.539 119.914 0.029 0.000 2.394 23 V HA 0.402 4.522 4.120 0.000 0.000 0.282 23 V C 0.570 176.691 176.094 0.045 0.000 1.031 23 V CA -0.793 61.531 62.300 0.040 0.000 0.881 23 V CB 1.135 33.014 31.823 0.094 0.000 0.982 23 V HN 0.730 nan 8.190 nan 0.000 0.451 24 E N 3.254 123.464 120.200 0.017 0.000 2.620 24 E HA 0.642 4.992 4.350 0.000 0.000 0.255 24 E C 0.002 176.632 176.600 0.050 0.000 1.346 24 E CA -0.710 55.706 56.400 0.028 0.000 1.013 24 E CB 0.889 30.596 29.700 0.011 0.000 1.131 24 E HN 0.535 nan 8.360 nan 0.000 0.608 25 R N 0.747 121.283 120.500 0.061 0.000 4.264 25 R HA -0.000 4.340 4.340 0.000 0.000 0.269 25 R C -1.739 174.630 176.300 0.116 0.000 1.051 25 R CA -0.179 55.981 56.100 0.100 0.000 1.332 25 R CB 0.418 30.803 30.300 0.143 0.000 1.251 25 R HN 0.624 nan 8.270 nan 0.000 0.538 26 Q N 3.908 123.765 119.800 0.095 0.000 2.248 26 Q HA 0.789 5.129 4.340 0.000 0.000 0.263 26 Q C -0.890 175.212 176.000 0.169 0.000 1.007 26 Q CA -0.800 55.023 55.803 0.033 0.000 0.877 26 Q CB 2.062 30.795 28.738 -0.009 0.000 1.315 26 Q HN 0.419 nan 8.270 nan 0.000 0.454 27 F N -3.613 116.354 119.950 0.027 0.000 2.769 27 F HA 0.576 5.103 4.527 0.000 0.000 0.313 27 F C -3.312 172.511 175.800 0.038 0.000 1.146 27 F CA -2.607 55.407 58.000 0.023 0.000 0.934 27 F CB 0.350 39.356 39.000 0.011 0.000 1.283 27 F HN 0.329 nan 8.300 nan 0.000 0.443 28 P HA 0.138 nan 4.420 nan 0.000 0.276 28 P C -0.782 176.716 177.300 0.330 0.000 1.230 28 P CA 0.153 63.382 63.100 0.215 0.000 0.776 28 P CB 0.370 32.166 31.700 0.160 0.000 0.888 29 H N 6.392 125.552 119.070 0.151 0.000 2.886 29 H HA 0.040 4.596 4.556 0.000 0.000 0.329 29 H C -1.273 174.125 175.328 0.117 0.000 1.044 29 H CA -1.336 54.822 56.048 0.183 0.000 1.456 29 H CB 0.752 30.597 29.762 0.139 0.000 1.464 29 H HN 0.307 nan 8.280 nan 0.000 0.573 30 P HA -0.089 nan 4.420 nan 0.000 0.261 30 P C 0.569 177.788 177.300 -0.136 0.000 1.297 30 P CA 0.569 63.563 63.100 -0.177 0.000 0.757 30 P CB 0.163 31.723 31.700 -0.234 0.000 1.149 31 L N -3.900 117.313 121.223 -0.017 0.000 4.623 31 L HA 0.217 4.557 4.340 0.000 0.000 0.468 31 L C 0.503 177.233 176.870 -0.233 0.000 0.911 31 L CA 0.576 55.290 54.840 -0.209 0.000 1.860 31 L CB -0.115 41.646 42.059 -0.498 0.000 2.029 31 L HN -0.238 nan 8.230 nan 0.000 0.620 32 Y N -0.666 119.860 120.300 0.376 0.000 2.682 32 Y HA 0.522 5.072 4.550 0.000 0.000 0.251 32 Y C 1.806 177.759 175.900 0.089 0.000 1.172 32 Y CA -0.161 57.987 58.100 0.080 0.000 1.186 32 Y CB 0.725 39.047 38.460 -0.231 0.000 1.216 32 Y HN 0.189 nan 8.280 nan 0.000 0.540 33 G N 1.992 110.942 108.800 0.249 0.000 3.773 33 G HA2 -0.514 3.446 3.960 0.000 0.000 0.355 33 G HA3 -0.514 3.446 3.960 0.000 0.000 0.355 33 G C 0.532 175.526 174.900 0.157 0.000 1.323 33 G CA 0.798 45.999 45.100 0.169 0.000 1.103 33 G HN 0.447 nan 8.290 nan 0.000 0.716 34 K N 0.811 121.275 120.400 0.107 0.000 2.403 34 K HA 0.005 4.325 4.320 0.000 0.000 0.244 34 K C 0.620 177.238 176.600 0.030 0.000 1.095 34 K CA 0.359 56.678 56.287 0.053 0.000 1.146 34 K CB -0.445 32.069 32.500 0.024 0.000 0.784 34 K HN 0.683 nan 8.250 nan 0.000 0.504 35 V N 6.288 126.202 119.914 -0.000 0.000 2.901 35 V HA 0.037 4.157 4.120 0.000 0.000 0.307 35 V C 0.761 176.778 176.094 -0.127 0.000 1.084 35 V CA 0.693 62.960 62.300 -0.055 0.000 1.184 35 V CB -0.011 31.793 31.823 -0.032 0.000 0.941 35 V HN 0.690 nan 8.190 nan 0.000 0.493 36 I N 0.349 120.749 120.570 -0.284 0.000 2.644 36 I HA 0.583 4.753 4.170 0.000 0.000 0.291 36 I C -0.476 175.441 176.117 -0.333 0.000 1.180 36 I CA -1.066 60.055 61.300 -0.297 0.000 1.040 36 I CB 1.866 39.674 38.000 -0.319 0.000 1.255 36 I HN 0.425 nan 8.210 nan 0.000 0.422 37 K N 4.248 124.550 120.400 -0.163 0.000 2.202 37 K HA 0.575 4.895 4.320 0.000 0.000 0.264 37 K C -0.507 176.055 176.600 -0.063 0.000 1.010 37 K CA -0.664 55.568 56.287 -0.092 0.000 0.940 37 K CB 1.152 33.629 32.500 -0.039 0.000 0.983 37 K HN 0.585 nan 8.250 nan 0.000 0.475 38 R N 1.000 121.503 120.500 0.006 0.000 2.792 38 R HA 0.052 4.392 4.340 0.000 0.000 0.285 38 R C -1.156 175.191 176.300 0.080 0.000 1.207 38 R CA -0.087 56.049 56.100 0.060 0.000 1.091 38 R CB 0.956 31.331 30.300 0.125 0.000 1.263 38 R HN 0.864 nan 8.270 nan 0.000 0.403 39 S N 2.490 118.226 115.700 0.060 0.000 2.693 39 S HA 0.667 5.137 4.470 0.000 0.000 0.276 39 S C -0.429 174.186 174.600 0.026 0.000 1.192 39 S CA -0.692 57.535 58.200 0.045 0.000 0.994 39 S CB 1.957 65.169 63.200 0.020 0.000 1.012 39 S HN 0.563 nan 8.310 nan 0.000 0.550 40 K N -0.082 120.313 120.400 -0.008 0.000 2.551 40 K HA 0.409 4.729 4.320 0.000 0.000 0.269 40 K C -1.815 174.673 176.600 -0.187 0.000 0.949 40 K CA -0.694 55.522 56.287 -0.119 0.000 0.849 40 K CB 1.610 33.998 32.500 -0.186 0.000 1.411 40 K HN 0.738 nan 8.250 nan 0.000 0.432 41 K N 2.508 122.738 120.400 -0.283 0.000 2.244 41 K HA 0.337 4.657 4.320 0.000 0.000 0.260 41 K C -1.480 174.927 176.600 -0.321 0.000 0.951 41 K CA -0.732 55.430 56.287 -0.208 0.000 0.826 41 K CB 1.273 33.700 32.500 -0.122 0.000 1.108 41 K HN 0.355 nan 8.250 nan 0.000 0.433 42 Y N 1.830 122.107 120.300 -0.039 0.000 2.364 42 Y HA 0.279 4.829 4.550 0.000 0.000 0.340 42 Y C 0.133 176.059 175.900 0.044 0.000 0.975 42 Y CA -0.950 57.161 58.100 0.020 0.000 1.089 42 Y CB 1.175 39.596 38.460 -0.064 0.000 1.192 42 Y HN 0.285 nan 8.280 nan 0.000 0.454 43 L N 4.343 125.697 121.223 0.218 0.000 2.401 43 L HA 0.394 4.734 4.340 0.000 0.000 0.283 43 L C 0.534 177.525 176.870 0.202 0.000 1.151 43 L CA -0.453 54.484 54.840 0.161 0.000 0.942 43 L CB -0.356 41.777 42.059 0.123 0.000 1.283 43 L HN 0.748 nan 8.230 nan 0.000 0.442 44 A N 2.152 125.072 122.820 0.166 0.000 2.351 44 A HA 0.260 4.580 4.320 0.000 0.000 0.257 44 A C -0.187 177.498 177.584 0.168 0.000 1.087 44 A CA -0.276 51.861 52.037 0.166 0.000 0.798 44 A CB 0.338 19.379 19.000 0.068 0.000 1.033 44 A HN 0.689 nan 8.150 nan 0.000 0.488 45 H N -0.324 118.793 119.070 0.079 0.000 2.534 45 H HA 0.505 5.061 4.556 0.000 0.000 0.364 45 H C -0.854 174.520 175.328 0.077 0.000 1.328 45 H CA 0.799 56.889 56.048 0.069 0.000 1.415 45 H CB 0.968 30.767 29.762 0.062 0.000 1.573 45 H HN 0.604 nan 8.280 nan 0.000 0.601 46 D N 1.292 121.418 120.400 -0.457 0.000 3.018 46 D HA 0.020 4.660 4.640 0.000 0.000 0.188 46 D C -2.648 173.469 176.300 -0.306 0.000 1.300 46 D CA -0.730 53.166 54.000 -0.174 0.000 1.411 46 D CB 0.201 41.016 40.800 0.023 0.000 1.234 46 D HN 0.392 nan 8.370 nan 0.000 0.695 47 P HA 0.079 nan 4.420 nan 0.000 0.263 47 P C 0.011 177.278 177.300 -0.055 0.000 1.386 47 P CA 0.503 63.504 63.100 -0.164 0.000 0.797 47 P CB 0.107 31.820 31.700 0.020 0.000 1.381 48 E N -1.256 118.913 120.200 -0.051 0.000 2.703 48 E HA 0.036 4.386 4.350 0.000 0.000 0.214 48 E C -0.112 176.465 176.600 -0.038 0.000 0.944 48 E CA -0.429 55.949 56.400 -0.036 0.000 1.299 48 E CB 0.031 29.708 29.700 -0.039 0.000 1.189 48 E HN -0.069 nan 8.360 nan 0.000 0.597 49 E N 1.589 121.774 120.200 -0.025 0.000 2.238 49 E HA -0.255 4.095 4.350 0.000 0.000 0.219 49 E C 0.637 177.220 176.600 -0.029 0.000 1.275 49 E CA 1.158 57.555 56.400 -0.005 0.000 0.714 49 E CB -0.974 28.721 29.700 -0.009 0.000 1.154 49 E HN 0.589 nan 8.360 nan 0.000 0.363 50 K N -1.579 118.775 120.400 -0.076 0.000 2.262 50 K HA -0.033 4.287 4.320 0.000 0.000 0.200 50 K C 0.574 176.982 176.600 -0.321 0.000 1.049 50 K CA 0.651 56.800 56.287 -0.231 0.000 0.979 50 K CB 0.166 32.448 32.500 -0.363 0.000 0.773 50 K HN 0.075 nan 8.250 nan 0.000 0.474 51 Y N 3.472 123.766 120.300 -0.011 0.000 2.341 51 Y HA 0.178 4.728 4.550 0.000 0.000 0.340 51 Y C 0.232 176.130 175.900 -0.004 0.000 0.997 51 Y CA -1.270 56.827 58.100 -0.006 0.000 1.149 51 Y CB 1.005 39.461 38.460 -0.005 0.000 1.171 51 Y HN -0.054 nan 8.280 nan 0.000 0.494 52 K N 2.789 123.262 120.400 0.121 0.000 2.106 52 K HA 0.333 4.653 4.320 0.000 0.000 0.246 52 K C -0.714 175.932 176.600 0.077 0.000 0.987 52 K CA -1.076 55.256 56.287 0.075 0.000 0.904 52 K CB 1.316 33.839 32.500 0.039 0.000 1.071 52 K HN 0.593 nan 8.250 nan 0.000 0.453 53 L N 1.406 122.664 121.223 0.058 0.000 2.654 53 L HA 0.188 4.528 4.340 0.000 0.000 0.271 53 L C 0.971 177.870 176.870 0.048 0.000 1.169 53 L CA 2.122 56.994 54.840 0.053 0.000 0.947 53 L CB -0.812 41.276 42.059 0.049 0.000 1.232 53 L HN 1.062 nan 8.230 nan 0.000 0.486 54 G N 2.580 111.407 108.800 0.045 0.000 2.227 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.168 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.168 54 G C 0.282 175.203 174.900 0.036 0.000 1.006 54 G CA 0.020 45.143 45.100 0.038 0.000 0.684 54 G HN 0.597 nan 8.290 nan 0.000 0.489 55 D N -0.482 119.946 120.400 0.048 0.000 2.325 55 D HA 0.522 5.162 4.640 0.000 0.000 0.262 55 D C 0.502 176.813 176.300 0.019 0.000 1.263 55 D CA 0.358 54.391 54.000 0.054 0.000 1.020 55 D CB 1.165 42.034 40.800 0.114 0.000 1.117 55 D HN 0.271 nan 8.370 nan 0.000 0.545 56 V N 1.163 121.084 119.914 0.011 0.000 2.791 56 V HA 0.104 4.224 4.120 0.000 0.000 0.258 56 V C 0.298 176.366 176.094 -0.043 0.000 0.875 56 V CA -0.536 61.750 62.300 -0.022 0.000 0.922 56 V CB 1.102 32.919 31.823 -0.011 0.000 1.034 56 V HN 0.417 nan 8.190 nan 0.000 0.492 57 V N 0.471 120.322 119.914 -0.105 0.000 3.553 57 V HA 0.713 4.833 4.120 0.000 0.000 0.287 57 V C -0.055 175.942 176.094 -0.161 0.000 1.111 57 V CA -0.459 61.739 62.300 -0.171 0.000 0.950 57 V CB 1.680 33.249 31.823 -0.424 0.000 1.243 57 V HN 0.639 nan 8.190 nan 0.000 0.443 58 E N 0.347 120.438 120.200 -0.182 0.000 2.238 58 E HA 0.565 4.915 4.350 0.000 0.000 0.267 58 E C -1.302 175.192 176.600 -0.175 0.000 0.887 58 E CA -0.830 55.477 56.400 -0.155 0.000 0.769 58 E CB 2.211 31.852 29.700 -0.099 0.000 1.187 58 E HN 0.477 nan 8.360 nan 0.000 0.416 59 I N 2.349 122.791 120.570 -0.213 0.000 2.707 59 I HA 0.522 4.692 4.170 0.000 0.000 0.309 59 I C 0.054 176.087 176.117 -0.140 0.000 1.001 59 I CA -0.820 60.336 61.300 -0.239 0.000 1.129 59 I CB 1.359 39.027 38.000 -0.554 0.000 1.308 59 I HN 0.597 nan 8.210 nan 0.000 0.466 60 I N 2.626 123.232 120.570 0.060 0.000 2.651 60 I HA 0.162 4.332 4.170 0.000 0.000 0.287 60 I C -0.040 176.309 176.117 0.386 0.000 1.244 60 I CA -0.444 60.954 61.300 0.162 0.000 1.061 60 I CB 1.378 39.420 38.000 0.070 0.000 1.286 60 I HN 0.713 nan 8.210 nan 0.000 0.434 61 E N 5.011 125.478 120.200 0.444 0.000 2.900 61 E HA 0.003 4.353 4.350 0.000 0.000 0.259 61 E C -1.029 175.535 176.600 -0.060 0.000 0.918 61 E CA 0.876 57.325 56.400 0.081 0.000 0.960 61 E CB 0.525 30.270 29.700 0.075 0.000 0.908 61 E HN 0.606 nan 8.360 nan 0.000 0.511 62 S N 3.431 118.993 115.700 -0.230 0.000 2.720 62 S HA 0.370 4.840 4.470 0.000 0.000 0.287 62 S C -0.761 173.741 174.600 -0.164 0.000 1.168 62 S CA -0.960 57.157 58.200 -0.137 0.000 0.832 62 S CB 1.315 64.468 63.200 -0.078 0.000 1.166 62 S HN 0.597 nan 8.310 nan 0.000 0.493 63 R N 1.482 121.911 120.500 -0.117 0.000 2.489 63 R HA 0.193 4.533 4.340 0.000 0.000 0.287 63 R C -2.645 173.577 176.300 -0.129 0.000 1.053 63 R CA -1.223 54.812 56.100 -0.109 0.000 1.036 63 R CB -0.207 30.042 30.300 -0.086 0.000 0.966 63 R HN 0.251 nan 8.270 nan 0.000 0.432 64 P HA -0.076 nan 4.420 nan 0.000 0.260 64 P C -0.045 177.195 177.300 -0.101 0.000 1.172 64 P CA 0.634 63.671 63.100 -0.106 0.000 0.760 64 P CB 0.375 32.027 31.700 -0.080 0.000 0.773 65 I N 0.738 121.248 120.570 -0.101 0.000 3.790 65 I HA 0.070 4.240 4.170 0.000 0.000 0.305 65 I C 0.434 176.528 176.117 -0.038 0.000 1.253 65 I CA 0.406 61.643 61.300 -0.105 0.000 1.355 65 I CB 0.272 38.168 38.000 -0.174 0.000 1.137 65 I HN 0.404 nan 8.210 nan 0.000 0.435 66 S N 0.248 115.935 115.700 -0.021 0.000 2.680 66 S HA 0.171 4.641 4.470 0.000 0.000 0.284 66 S C -0.726 173.875 174.600 0.002 0.000 1.055 66 S CA -1.079 57.122 58.200 0.001 0.000 0.849 66 S CB 1.316 64.532 63.200 0.027 0.000 1.068 66 S HN 0.150 nan 8.310 nan 0.000 0.453 67 K N 1.411 121.813 120.400 0.003 0.000 2.543 67 K HA -0.036 4.284 4.320 0.000 0.000 0.279 67 K C 0.508 177.117 176.600 0.014 0.000 1.001 67 K CA 0.843 57.132 56.287 0.003 0.000 1.088 67 K CB -0.002 32.501 32.500 0.005 0.000 0.863 67 K HN 0.869 nan 8.250 nan 0.000 0.488 68 R N 2.786 123.294 120.500 0.014 0.000 3.079 68 R HA -0.198 4.142 4.340 0.000 0.000 0.254 68 R C -1.367 174.966 176.300 0.056 0.000 0.900 68 R CA 1.565 57.684 56.100 0.032 0.000 0.641 68 R CB -1.073 29.244 30.300 0.028 0.000 1.307 68 R HN 0.794 nan 8.270 nan 0.000 0.477 69 K N 1.915 122.346 120.400 0.052 0.000 2.318 69 K HA 0.086 4.406 4.320 0.000 0.000 0.288 69 K C -1.351 175.251 176.600 0.003 0.000 1.661 69 K CA -0.543 55.790 56.287 0.077 0.000 0.879 69 K CB 0.319 32.866 32.500 0.079 0.000 1.414 69 K HN 0.312 nan 8.250 nan 0.000 0.435 70 R N 2.032 122.493 120.500 -0.066 0.000 2.886 70 R HA 0.397 4.737 4.340 0.000 0.000 0.306 70 R C -1.600 174.311 176.300 -0.649 0.000 1.300 70 R CA -0.138 55.770 56.100 -0.320 0.000 1.441 70 R CB 0.252 30.302 30.300 -0.415 0.000 1.328 70 R HN 0.174 nan 8.270 nan 0.000 0.629 71 F N -1.024 118.941 119.950 0.026 0.000 2.639 71 F HA 0.419 4.946 4.527 0.000 0.000 0.320 71 F C 0.032 175.848 175.800 0.027 0.000 1.128 71 F CA -0.823 57.179 58.000 0.004 0.000 1.037 71 F CB 1.500 40.492 39.000 -0.013 0.000 1.288 71 F HN -0.108 nan 8.300 nan 0.000 0.463 72 R N 1.149 121.779 120.500 0.216 0.000 2.643 72 R HA 0.799 5.139 4.340 0.000 0.000 0.272 72 R C -1.205 175.149 176.300 0.089 0.000 0.995 72 R CA -1.234 54.965 56.100 0.165 0.000 1.032 72 R CB 1.982 32.358 30.300 0.126 0.000 1.126 72 R HN 0.337 nan 8.270 nan 0.000 0.505 73 V N 4.216 124.156 119.914 0.043 0.000 2.339 73 V HA -0.017 4.103 4.120 0.000 0.000 0.261 73 V C 1.475 177.538 176.094 -0.051 0.000 1.058 73 V CA -0.058 62.172 62.300 -0.116 0.000 0.897 73 V CB 0.616 32.228 31.823 -0.353 0.000 1.052 73 V HN 0.656 nan 8.190 nan 0.000 0.480 74 L N 5.602 126.796 121.223 -0.049 0.000 1.886 74 L HA 0.026 4.366 4.340 0.000 0.000 0.226 74 L C 1.325 178.224 176.870 0.049 0.000 1.091 74 L CA 1.929 56.772 54.840 0.006 0.000 0.799 74 L CB -0.153 41.897 42.059 -0.014 0.000 0.889 74 L HN 0.824 nan 8.230 nan 0.000 0.429 75 R N -1.377 119.137 120.500 0.023 0.000 2.888 75 R HA 0.496 4.836 4.340 0.000 0.000 0.264 75 R C -0.607 175.737 176.300 0.074 0.000 1.045 75 R CA -0.936 55.225 56.100 0.102 0.000 0.962 75 R CB 1.178 31.520 30.300 0.071 0.000 1.210 75 R HN 0.104 nan 8.270 nan 0.000 0.479 76 L N 0.207 121.541 121.223 0.186 0.000 2.543 76 L HA 0.322 4.662 4.340 0.000 0.000 0.231 76 L C 0.057 176.965 176.870 0.063 0.000 1.194 76 L CA 0.238 55.176 54.840 0.163 0.000 0.823 76 L CB 1.392 43.597 42.059 0.243 0.000 1.374 76 L HN 0.697 nan 8.230 nan 0.000 0.507 77 V N -1.640 118.303 119.914 0.048 0.000 4.060 77 V HA 0.254 4.374 4.120 0.000 0.000 0.170 77 V C -0.449 175.659 176.094 0.025 0.000 1.358 77 V CA 0.463 62.777 62.300 0.023 0.000 1.213 77 V CB 0.532 32.355 31.823 0.001 0.000 1.269 77 V HN 0.905 nan 8.190 nan 0.000 0.591 78 E N -0.408 119.808 120.200 0.026 0.000 2.458 78 E HA 0.709 5.059 4.350 0.000 0.000 0.278 78 E C -1.045 175.575 176.600 0.032 0.000 1.004 78 E CA -0.477 55.938 56.400 0.024 0.000 0.823 78 E CB 2.347 32.056 29.700 0.014 0.000 1.396 78 E HN 0.121 nan 8.360 nan 0.000 0.463 79 S N -1.352 114.364 115.700 0.028 0.000 2.556 79 S HA 0.629 5.099 4.470 0.000 0.000 0.271 79 S C 0.170 174.784 174.600 0.023 0.000 1.135 79 S CA 0.340 58.559 58.200 0.032 0.000 0.858 79 S CB 1.373 64.595 63.200 0.036 0.000 1.114 79 S HN 1.434 nan 8.310 nan 0.000 0.468 80 G N 2.800 111.615 108.800 0.024 0.000 2.159 80 G HA2 -0.172 3.788 3.960 0.000 0.000 0.227 80 G HA3 -0.172 3.788 3.960 0.000 0.000 0.227 80 G C 0.404 175.315 174.900 0.019 0.000 0.986 80 G CA 0.034 45.146 45.100 0.020 0.000 0.651 80 G HN 0.669 nan 8.290 nan 0.000 0.523 81 R N 0.196 120.708 120.500 0.019 0.000 2.845 81 R HA 0.139 4.479 4.340 0.000 0.000 0.220 81 R C 1.708 178.021 176.300 0.021 0.000 1.528 81 R CA 0.066 56.176 56.100 0.016 0.000 1.374 81 R CB -0.336 29.971 30.300 0.012 0.000 1.104 81 R HN 0.320 nan 8.270 nan 0.000 0.510 82 M N 1.214 120.828 119.600 0.023 0.000 2.814 82 M HA -0.131 4.349 4.480 0.000 0.000 0.237 82 M C 1.170 177.486 176.300 0.027 0.000 1.039 82 M CA 1.064 56.380 55.300 0.028 0.000 1.071 82 M CB -0.752 31.863 32.600 0.025 0.000 1.501 82 M HN 0.238 nan 8.290 nan 0.000 0.558 83 D N -0.697 119.717 120.400 0.023 0.000 2.324 83 D HA -0.052 4.588 4.640 0.000 0.000 0.212 83 D C 1.858 178.174 176.300 0.028 0.000 0.984 83 D CA 0.392 54.405 54.000 0.021 0.000 0.885 83 D CB -0.438 40.371 40.800 0.015 0.000 0.996 83 D HN 0.360 nan 8.370 nan 0.000 0.505 84 L N 0.673 121.913 121.223 0.029 0.000 2.156 84 L HA -0.041 4.299 4.340 0.000 0.000 0.208 84 L C 2.651 179.558 176.870 0.062 0.000 1.095 84 L CA 0.409 55.269 54.840 0.033 0.000 0.770 84 L CB -0.098 41.971 42.059 0.017 0.000 0.914 84 L HN -0.081 nan 8.230 nan 0.000 0.439 85 V N -0.546 119.409 119.914 0.070 0.000 2.427 85 V HA -0.191 3.929 4.120 0.000 0.000 0.248 85 V C 2.454 178.628 176.094 0.133 0.000 1.051 85 V CA 1.365 63.739 62.300 0.123 0.000 1.048 85 V CB -0.416 31.468 31.823 0.101 0.000 0.666 85 V HN 0.394 nan 8.190 nan 0.000 0.456 86 E N 0.140 120.383 120.200 0.073 0.000 2.204 86 E HA -0.175 4.175 4.350 0.000 0.000 0.195 86 E C 2.172 178.797 176.600 0.041 0.000 0.990 86 E CA 0.740 57.166 56.400 0.042 0.000 0.821 86 E CB -0.212 29.501 29.700 0.022 0.000 0.750 86 E HN 0.451 nan 8.360 nan 0.000 0.477 87 K N -0.071 120.367 120.400 0.063 0.000 2.283 87 K HA -0.120 4.200 4.320 0.000 0.000 0.202 87 K C 1.892 178.556 176.600 0.105 0.000 1.048 87 K CA 0.593 56.916 56.287 0.059 0.000 0.948 87 K CB -0.228 32.306 32.500 0.057 0.000 0.742 87 K HN 0.260 nan 8.250 nan 0.000 0.458 88 Y N 0.748 121.041 120.300 -0.011 0.000 2.353 88 Y HA 0.101 4.651 4.550 0.000 0.000 0.294 88 Y C 1.869 177.763 175.900 -0.011 0.000 1.135 88 Y CA 0.544 58.642 58.100 -0.004 0.000 1.176 88 Y CB -0.217 38.250 38.460 0.011 0.000 1.124 88 Y HN -0.188 nan 8.280 nan 0.000 0.537 89 L N -0.180 120.979 121.223 -0.106 0.000 2.083 89 L HA -0.232 4.108 4.340 0.000 0.000 0.209 89 L C 2.174 178.936 176.870 -0.181 0.000 1.083 89 L CA 0.930 55.652 54.840 -0.196 0.000 0.752 89 L CB -0.605 41.420 42.059 -0.057 0.000 0.899 89 L HN 0.268 nan 8.230 nan 0.000 0.433 90 I N -0.108 120.392 120.570 -0.118 0.000 2.133 90 I HA -0.249 3.921 4.170 0.000 0.000 0.238 90 I C 2.648 178.653 176.117 -0.187 0.000 1.074 90 I CA 1.313 62.542 61.300 -0.118 0.000 1.342 90 I CB -1.100 36.856 38.000 -0.072 0.000 1.053 90 I HN 0.273 nan 8.210 nan 0.000 0.404 91 R N 0.497 120.888 120.500 -0.181 0.000 2.185 91 R HA -0.238 4.102 4.340 0.000 0.000 0.247 91 R C 2.449 178.452 176.300 -0.495 0.000 1.159 91 R CA 1.703 57.655 56.100 -0.247 0.000 0.988 91 R CB -0.146 30.086 30.300 -0.113 0.000 0.871 91 R HN 0.312 nan 8.270 nan 0.000 0.458 92 R N 0.090 120.329 120.500 -0.435 0.000 2.066 92 R HA -0.058 4.282 4.340 0.000 0.000 0.224 92 R C 1.736 177.851 176.300 -0.308 0.000 1.122 92 R CA 1.165 57.015 56.100 -0.416 0.000 0.974 92 R CB -0.042 30.075 30.300 -0.305 0.000 0.871 92 R HN 0.291 nan 8.270 nan 0.000 0.435 93 Q N 0.321 119.991 119.800 -0.217 0.000 2.508 93 Q HA -0.101 4.239 4.340 0.000 0.000 0.214 93 Q C 0.776 176.690 176.000 -0.143 0.000 0.979 93 Q CA 1.052 56.778 55.803 -0.129 0.000 0.911 93 Q CB -0.015 28.664 28.738 -0.098 0.000 0.969 93 Q HN 0.388 nan 8.270 nan 0.000 0.504 94 N N -1.025 117.512 118.700 -0.272 0.000 2.463 94 N HA -0.066 4.674 4.740 0.000 0.000 0.181 94 N C 0.352 175.758 175.510 -0.173 0.000 1.078 94 N CA 0.542 53.449 53.050 -0.238 0.000 0.902 94 N CB 0.170 38.478 38.487 -0.299 0.000 0.970 94 N HN 0.254 nan 8.380 nan 0.000 0.451 95 Y N 0.488 120.766 120.300 -0.037 0.000 2.561 95 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 95 Y C 2.168 178.054 175.900 -0.023 0.000 1.141 95 Y CA 0.264 58.347 58.100 -0.029 0.000 1.303 95 Y CB -0.248 38.191 38.460 -0.035 0.000 1.015 95 Y HN 0.103 nan 8.280 nan 0.000 0.547 96 E N 0.676 120.934 120.200 0.097 0.000 2.047 96 E HA -0.152 4.198 4.350 0.000 0.000 0.191 96 E C 2.098 178.722 176.600 0.041 0.000 0.987 96 E CA 1.707 58.140 56.400 0.054 0.000 0.799 96 E CB -0.290 29.422 29.700 0.020 0.000 0.752 96 E HN 0.253 nan 8.360 nan 0.000 0.449 97 S N -0.411 115.304 115.700 0.026 0.000 2.603 97 S HA 0.015 4.485 4.470 0.000 0.000 0.229 97 S C 1.175 175.794 174.600 0.032 0.000 0.972 97 S CA 0.237 58.448 58.200 0.018 0.000 0.935 97 S CB -0.220 62.979 63.200 -0.001 0.000 0.769 97 S HN 0.296 nan 8.310 nan 0.000 0.536 98 L N 2.118 123.376 121.223 0.060 0.000 3.017 98 L HA 0.317 4.657 4.340 0.000 0.000 0.255 98 L C 0.841 177.740 176.870 0.048 0.000 1.247 98 L CA -0.387 54.492 54.840 0.065 0.000 1.038 98 L CB -0.078 42.050 42.059 0.116 0.000 1.380 98 L HN 0.400 nan 8.230 nan 0.000 0.548 99 S N -0.868 114.853 115.700 0.035 0.000 2.623 99 S HA 0.529 5.000 4.470 0.000 0.000 0.287 99 S C 0.139 174.748 174.600 0.015 0.000 1.123 99 S CA -0.711 57.502 58.200 0.022 0.000 1.016 99 S CB 1.468 64.679 63.200 0.019 0.000 1.233 99 S HN 0.177 nan 8.310 nan 0.000 0.512 100 K N 0.363 120.769 120.400 0.010 0.000 3.394 100 K HA 0.587 4.907 4.320 0.000 0.000 0.166 100 K C -0.248 176.355 176.600 0.005 0.000 1.063 100 K CA -0.131 56.161 56.287 0.007 0.000 0.764 100 K CB 0.944 33.448 32.500 0.006 0.000 0.870 100 K HN 0.873 nan 8.250 nan 0.000 0.556 101 R N 0.000 120.503 120.500 0.005 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535