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 2uxb_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 0.901 121.313 120.500 -0.147 0.000 2.628 2 R HA 0.601 4.941 4.340 0.000 0.000 0.288 2 R C -1.219 174.693 176.300 -0.647 0.000 0.980 2 R CA -1.070 54.796 56.100 -0.389 0.000 0.891 2 R CB 2.555 32.571 30.300 -0.474 0.000 1.188 2 R HN 0.604 nan 8.270 nan 0.000 0.450 3 R N 2.551 122.756 120.500 -0.491 0.000 2.351 3 R HA 0.161 4.501 4.340 0.000 0.000 0.318 3 R C -0.577 175.434 176.300 -0.483 0.000 1.055 3 R CA 0.341 56.222 56.100 -0.365 0.000 0.968 3 R CB 0.040 30.230 30.300 -0.183 0.000 0.974 3 R HN 0.445 nan 8.270 nan 0.000 0.439 4 Y N 0.722 120.992 120.300 -0.050 0.000 2.833 4 Y HA 0.459 5.009 4.550 -0.000 0.000 0.323 4 Y C 0.154 175.980 175.900 -0.123 0.000 1.220 4 Y CA -1.195 56.869 58.100 -0.060 0.000 1.174 4 Y CB 1.450 39.876 38.460 -0.057 0.000 1.404 4 Y HN 0.385 nan 8.280 nan 0.000 0.607 5 E N 0.142 120.387 120.200 0.074 0.000 2.349 5 E HA 0.404 4.754 4.350 0.000 0.000 0.290 5 E C -1.960 174.573 176.600 -0.113 0.000 0.901 5 E CA -0.422 55.868 56.400 -0.183 0.000 0.800 5 E CB 2.253 31.916 29.700 -0.062 0.000 1.303 5 E HN 0.252 nan 8.360 nan 0.000 0.397 6 V N 2.897 122.700 119.914 -0.185 0.000 2.259 6 V HA 0.230 4.350 4.120 0.000 0.000 0.267 6 V C 0.113 176.229 176.094 0.037 0.000 1.051 6 V CA -0.959 61.296 62.300 -0.075 0.000 0.830 6 V CB 0.209 31.949 31.823 -0.138 0.000 1.080 6 V HN 0.561 nan 8.190 nan 0.000 0.467 7 N N 4.935 123.725 118.700 0.151 0.000 2.497 7 N HA 0.459 5.199 4.740 0.000 0.000 0.268 7 N C -0.704 174.925 175.510 0.198 0.000 1.171 7 N CA 0.161 53.394 53.050 0.305 0.000 0.948 7 N CB 1.912 40.600 38.487 0.334 0.000 1.069 7 N HN 0.542 nan 8.380 nan 0.000 0.460 8 I N 2.219 122.923 120.570 0.224 0.000 2.512 8 I HA 0.203 4.373 4.170 0.000 0.000 0.287 8 I C -0.644 175.517 176.117 0.072 0.000 1.069 8 I CA -0.877 60.492 61.300 0.115 0.000 1.056 8 I CB 2.066 40.105 38.000 0.064 0.000 1.229 8 I HN 0.025 nan 8.210 nan 0.000 0.429 9 V N 6.885 126.771 119.914 -0.047 0.000 2.357 9 V HA 0.515 4.635 4.120 0.000 0.000 0.284 9 V C -0.252 175.756 176.094 -0.144 0.000 1.018 9 V CA -0.613 61.518 62.300 -0.282 0.000 0.841 9 V CB 1.201 32.730 31.823 -0.491 0.000 0.991 9 V HN 0.501 nan 8.190 nan 0.000 0.437 10 L N 1.541 122.720 121.223 -0.074 0.000 2.309 10 L HA 0.684 5.024 4.340 0.000 0.000 0.261 10 L C 0.119 176.974 176.870 -0.024 0.000 1.021 10 L CA -1.090 53.738 54.840 -0.020 0.000 0.823 10 L CB 0.927 43.008 42.059 0.037 0.000 1.366 10 L HN 0.390 nan 8.230 nan 0.000 0.423 11 N N 2.501 121.176 118.700 -0.040 0.000 2.034 11 N HA -0.081 4.659 4.740 0.000 0.000 0.293 11 N C -1.562 173.908 175.510 -0.066 0.000 1.336 11 N CA -0.186 52.833 53.050 -0.052 0.000 0.819 11 N CB 0.773 39.229 38.487 -0.051 0.000 1.071 11 N HN 0.639 nan 8.380 nan 0.000 0.495 12 P HA -0.085 nan 4.420 nan 0.000 0.216 12 P C -0.110 177.140 177.300 -0.083 0.000 1.153 12 P CA 0.901 63.979 63.100 -0.037 0.000 0.844 12 P CB 0.200 31.904 31.700 0.007 0.000 0.787 13 N N 0.836 119.499 118.700 -0.062 0.000 3.193 13 N HA 0.153 4.893 4.740 0.000 0.000 0.312 13 N C 0.509 175.973 175.510 -0.078 0.000 1.261 13 N CA 0.487 53.502 53.050 -0.059 0.000 1.208 13 N CB -0.108 38.356 38.487 -0.037 0.000 1.471 13 N HN 0.299 nan 8.380 nan 0.000 0.548 14 L N -0.184 120.967 121.223 -0.119 0.000 2.794 14 L HA 0.514 4.854 4.340 0.000 0.000 0.247 14 L C -0.475 176.324 176.870 -0.118 0.000 1.765 14 L CA -0.854 53.914 54.840 -0.120 0.000 1.880 14 L CB 0.921 42.888 42.059 -0.153 0.000 2.151 14 L HN 0.195 nan 8.230 nan 0.000 0.571 15 D N -2.740 117.588 120.400 -0.121 0.000 2.710 15 D HA 0.107 4.747 4.640 0.000 0.000 0.276 15 D C -0.550 175.701 176.300 -0.083 0.000 1.267 15 D CA -0.593 53.351 54.000 -0.094 0.000 0.772 15 D CB 0.854 41.620 40.800 -0.058 0.000 1.299 15 D HN 0.186 nan 8.370 nan 0.000 0.421 16 Q N -0.246 119.521 119.800 -0.055 0.000 2.522 16 Q HA -0.048 4.292 4.340 0.000 0.000 0.216 16 Q C 1.465 177.451 176.000 -0.023 0.000 0.986 16 Q CA 1.553 57.337 55.803 -0.032 0.000 0.901 16 Q CB -0.351 28.379 28.738 -0.013 0.000 0.954 16 Q HN 0.484 nan 8.270 nan 0.000 0.502 17 S N -0.253 115.430 115.700 -0.029 0.000 2.294 17 S HA -0.144 4.326 4.470 0.000 0.000 0.203 17 S C 1.618 176.204 174.600 -0.022 0.000 1.022 17 S CA 0.882 59.069 58.200 -0.021 0.000 0.955 17 S CB 0.040 63.227 63.200 -0.022 0.000 0.943 17 S HN 0.337 nan 8.310 nan 0.000 0.472 18 Q N 1.671 121.452 119.800 -0.032 0.000 2.050 18 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 18 Q C 2.237 178.218 176.000 -0.032 0.000 0.980 18 Q CA 1.509 57.294 55.803 -0.031 0.000 0.840 18 Q CB -0.949 27.766 28.738 -0.038 0.000 0.898 18 Q HN 0.595 nan 8.270 nan 0.000 0.424 19 L N 0.283 121.471 121.223 -0.058 0.000 2.010 19 L HA -0.322 4.018 4.340 0.000 0.000 0.219 19 L C 2.207 179.075 176.870 -0.002 0.000 1.077 19 L CA 1.934 56.735 54.840 -0.066 0.000 0.773 19 L CB -0.550 41.422 42.059 -0.144 0.000 0.892 19 L HN 0.358 nan 8.230 nan 0.000 0.436 20 A N -0.374 122.446 122.820 0.001 0.000 1.902 20 A HA -0.252 4.068 4.320 0.000 0.000 0.217 20 A C 2.155 179.754 177.584 0.025 0.000 1.181 20 A CA 1.812 53.863 52.037 0.024 0.000 0.623 20 A CB -0.932 18.077 19.000 0.015 0.000 0.818 20 A HN 0.528 nan 8.150 nan 0.000 0.443 21 L N 0.010 121.238 121.223 0.009 0.000 2.081 21 L HA -0.189 4.151 4.340 0.000 0.000 0.212 21 L C 2.136 179.014 176.870 0.013 0.000 1.080 21 L CA 2.420 57.264 54.840 0.007 0.000 0.754 21 L CB -0.613 41.444 42.059 -0.003 0.000 0.893 21 L HN 0.384 nan 8.230 nan 0.000 0.433 22 E N 0.167 120.377 120.200 0.017 0.000 2.077 22 E HA -0.221 4.129 4.350 0.000 0.000 0.193 22 E C 2.170 178.798 176.600 0.046 0.000 0.989 22 E CA 1.317 57.732 56.400 0.024 0.000 0.800 22 E CB -0.273 29.444 29.700 0.028 0.000 0.746 22 E HN 0.602 nan 8.360 nan 0.000 0.452 23 K N 0.625 121.071 120.400 0.076 0.000 2.148 23 K HA -0.137 4.183 4.320 0.000 0.000 0.204 23 K C 1.758 178.402 176.600 0.074 0.000 1.050 23 K CA 0.867 57.221 56.287 0.112 0.000 0.942 23 K CB -0.013 32.568 32.500 0.134 0.000 0.724 23 K HN -0.075 nan 8.250 nan 0.000 0.446 24 E N 0.707 120.935 120.200 0.046 0.000 2.485 24 E HA 0.021 4.371 4.350 0.000 0.000 0.194 24 E C 0.856 177.463 176.600 0.011 0.000 1.098 24 E CA 0.351 56.767 56.400 0.028 0.000 0.878 24 E CB 0.007 29.718 29.700 0.019 0.000 0.939 24 E HN 0.291 nan 8.360 nan 0.000 0.503 25 I N -1.754 118.821 120.570 0.009 0.000 3.746 25 I HA 0.039 4.209 4.170 0.000 0.000 0.262 25 I C 1.684 177.788 176.117 -0.023 0.000 1.153 25 I CA -0.165 61.127 61.300 -0.012 0.000 1.395 25 I CB -0.053 37.939 38.000 -0.013 0.000 1.589 25 I HN 0.008 nan 8.210 nan 0.000 0.441 26 I N 1.050 121.610 120.570 -0.017 0.000 2.069 26 I HA -0.326 3.844 4.170 0.000 0.000 0.237 26 I C 2.595 178.687 176.117 -0.042 0.000 1.053 26 I CA 1.548 62.816 61.300 -0.054 0.000 1.311 26 I CB -0.468 37.492 38.000 -0.068 0.000 1.030 26 I HN 0.353 nan 8.210 nan 0.000 0.398 27 Q N 0.460 120.281 119.800 0.035 0.000 2.268 27 Q HA -0.264 4.076 4.340 0.000 0.000 0.210 27 Q C 2.163 178.181 176.000 0.029 0.000 0.988 27 Q CA 1.655 57.508 55.803 0.084 0.000 0.883 27 Q CB -0.303 28.511 28.738 0.128 0.000 0.911 27 Q HN 0.457 nan 8.270 nan 0.000 0.430 28 R N -0.568 119.931 120.500 -0.002 0.000 2.054 28 R HA -0.041 4.299 4.340 0.000 0.000 0.223 28 R C 2.167 178.428 176.300 -0.064 0.000 1.176 28 R CA 1.155 57.239 56.100 -0.027 0.000 0.934 28 R CB -0.414 29.866 30.300 -0.035 0.000 0.828 28 R HN 0.150 nan 8.270 nan 0.000 0.441 29 A N 1.360 124.123 122.820 -0.095 0.000 2.023 29 A HA -0.235 4.085 4.320 0.000 0.000 0.223 29 A C 2.176 179.676 177.584 -0.140 0.000 1.180 29 A CA 1.707 53.642 52.037 -0.169 0.000 0.659 29 A CB -0.753 18.162 19.000 -0.142 0.000 0.817 29 A HN 0.386 nan 8.150 nan 0.000 0.466 30 L N -0.548 120.641 121.223 -0.057 0.000 1.955 30 L HA -0.240 4.100 4.340 0.000 0.000 0.213 30 L C 2.561 179.442 176.870 0.019 0.000 1.072 30 L CA 2.333 57.172 54.840 -0.001 0.000 0.755 30 L CB -0.607 41.451 42.059 -0.000 0.000 0.888 30 L HN 0.495 nan 8.230 nan 0.000 0.432 31 E N -0.546 119.655 120.200 0.002 0.000 2.333 31 E HA -0.203 4.147 4.350 0.000 0.000 0.198 31 E C 1.511 178.100 176.600 -0.018 0.000 1.007 31 E CA 1.075 57.480 56.400 0.008 0.000 0.845 31 E CB -0.464 29.239 29.700 0.005 0.000 0.766 31 E HN 0.609 nan 8.360 nan 0.000 0.507 32 N N -0.503 118.141 118.700 -0.093 0.000 2.521 32 N HA -0.043 4.697 4.740 0.000 0.000 0.188 32 N C 0.392 175.792 175.510 -0.183 0.000 1.146 32 N CA 0.365 53.304 53.050 -0.186 0.000 0.893 32 N CB 0.251 38.540 38.487 -0.330 0.000 0.975 32 N HN 0.236 nan 8.380 nan 0.000 0.451 33 Y N -1.113 119.180 120.300 -0.011 0.000 2.675 33 Y HA 0.231 4.780 4.550 0.000 0.000 0.248 33 Y C 1.205 177.104 175.900 -0.002 0.000 1.161 33 Y CA -0.549 57.544 58.100 -0.012 0.000 1.203 33 Y CB 1.506 39.950 38.460 -0.026 0.000 1.262 33 Y HN 0.025 nan 8.280 nan 0.000 0.544 34 G N 1.142 110.026 108.800 0.140 0.000 2.136 34 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 34 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 34 G C 0.240 175.191 174.900 0.085 0.000 0.989 34 G CA -0.021 45.135 45.100 0.093 0.000 0.682 34 G HN 0.518 nan 8.290 nan 0.000 0.522 35 A N -0.098 122.776 122.820 0.090 0.000 2.511 35 A HA 0.606 4.926 4.320 0.000 0.000 0.242 35 A C 0.766 178.388 177.584 0.065 0.000 1.069 35 A CA 0.968 53.052 52.037 0.079 0.000 0.763 35 A CB 0.240 19.280 19.000 0.067 0.000 1.001 35 A HN 0.886 nan 8.150 nan 0.000 0.498 36 R N 3.012 123.549 120.500 0.062 0.000 2.435 36 R HA 0.458 4.798 4.340 0.000 0.000 0.308 36 R C -1.394 174.931 176.300 0.042 0.000 0.975 36 R CA -0.543 55.584 56.100 0.046 0.000 0.867 36 R CB 1.112 31.432 30.300 0.033 0.000 1.171 36 R HN 0.531 nan 8.270 nan 0.000 0.470 37 V N 4.941 124.883 119.914 0.047 0.000 2.493 37 V HA -0.016 4.104 4.120 0.000 0.000 0.292 37 V C 0.946 177.047 176.094 0.013 0.000 1.016 37 V CA 0.750 63.074 62.300 0.039 0.000 1.097 37 V CB 1.121 32.970 31.823 0.043 0.000 0.947 37 V HN 0.935 nan 8.190 nan 0.000 0.479 38 E N 2.973 123.170 120.200 -0.006 0.000 2.364 38 E HA 0.235 4.585 4.350 0.000 0.000 0.203 38 E C 0.489 177.091 176.600 0.002 0.000 0.888 38 E CA 0.064 56.460 56.400 -0.006 0.000 0.989 38 E CB 0.772 30.461 29.700 -0.019 0.000 0.985 38 E HN 0.643 nan 8.360 nan 0.000 0.499 39 K N 0.642 121.035 120.400 -0.013 0.000 2.633 39 K HA 0.160 4.480 4.320 0.000 0.000 0.268 39 K C -2.196 174.416 176.600 0.020 0.000 1.005 39 K CA -0.275 56.032 56.287 0.033 0.000 0.976 39 K CB 1.916 34.485 32.500 0.116 0.000 1.372 39 K HN -0.039 nan 8.250 nan 0.000 0.420 40 V N 3.480 123.399 119.914 0.009 0.000 2.495 40 V HA 0.583 4.703 4.120 0.000 0.000 0.298 40 V C -1.122 175.023 176.094 0.086 0.000 1.031 40 V CA -0.171 62.098 62.300 -0.052 0.000 0.871 40 V CB 1.715 33.329 31.823 -0.349 0.000 0.988 40 V HN 0.848 nan 8.190 nan 0.000 0.432 41 E N 4.255 124.599 120.200 0.240 0.000 2.227 41 E HA 0.479 4.829 4.350 0.000 0.000 0.268 41 E C -1.132 175.512 176.600 0.073 0.000 0.907 41 E CA -0.559 55.921 56.400 0.134 0.000 0.786 41 E CB 2.543 32.278 29.700 0.058 0.000 1.191 41 E HN 0.769 nan 8.360 nan 0.000 0.411 42 E N 3.728 123.923 120.200 -0.008 0.000 3.132 42 E HA 0.077 4.427 4.350 0.000 0.000 0.241 42 E C 0.069 176.604 176.600 -0.107 0.000 1.196 42 E CA -0.118 56.252 56.400 -0.051 0.000 0.869 42 E CB 0.415 30.089 29.700 -0.044 0.000 1.387 42 E HN 0.355 nan 8.360 nan 0.000 0.393 43 L N 2.451 123.612 121.223 -0.103 0.000 2.633 43 L HA 0.044 4.384 4.340 0.000 0.000 0.235 43 L C 1.147 177.929 176.870 -0.147 0.000 1.163 43 L CA 2.083 56.859 54.840 -0.107 0.000 0.859 43 L CB -1.598 40.395 42.059 -0.109 0.000 0.973 43 L HN 0.814 nan 8.230 nan 0.000 0.451 44 G N 0.134 108.699 108.800 -0.392 0.000 2.634 44 G HA2 -0.349 3.611 3.960 0.000 0.000 0.309 44 G HA3 -0.349 3.611 3.960 0.000 0.000 0.309 44 G C 0.338 175.041 174.900 -0.328 0.000 1.265 44 G CA 0.254 44.852 45.100 -0.836 0.000 0.998 44 G HN 0.266 nan 8.290 nan 0.000 0.551 45 L N 0.702 122.016 121.223 0.152 0.000 2.464 45 L HA 0.625 4.965 4.340 0.000 0.000 0.264 45 L C 1.171 178.150 176.870 0.183 0.000 1.199 45 L CA 0.078 55.071 54.840 0.255 0.000 0.818 45 L CB 0.533 42.740 42.059 0.247 0.000 1.102 45 L HN 0.729 nan 8.230 nan 0.000 0.473 46 R N 0.752 121.378 120.500 0.210 0.000 2.753 46 R HA 0.253 4.593 4.340 0.000 0.000 0.272 46 R C -1.306 175.095 176.300 0.169 0.000 1.034 46 R CA -1.048 55.160 56.100 0.180 0.000 0.869 46 R CB 1.631 32.050 30.300 0.199 0.000 1.264 46 R HN 0.524 nan 8.270 nan 0.000 0.481 47 R N 2.197 122.757 120.500 0.100 0.000 2.220 47 R HA 0.280 4.620 4.340 0.000 0.000 0.340 47 R C 0.147 176.487 176.300 0.067 0.000 1.076 47 R CA -0.253 55.888 56.100 0.069 0.000 0.920 47 R CB 0.282 30.607 30.300 0.040 0.000 1.062 47 R HN 0.336 nan 8.270 nan 0.000 0.469 48 L N 1.870 123.125 121.223 0.054 0.000 2.499 48 L HA -0.056 4.284 4.340 0.000 0.000 0.281 48 L C 1.633 178.486 176.870 -0.028 0.000 1.234 48 L CA 0.102 54.937 54.840 -0.008 0.000 0.839 48 L CB 0.359 42.327 42.059 -0.152 0.000 1.104 48 L HN 0.730 nan 8.230 nan 0.000 0.500 49 A N 2.541 125.347 122.820 -0.024 0.000 2.014 49 A HA -0.028 4.292 4.320 0.000 0.000 0.218 49 A C 0.374 178.048 177.584 0.150 0.000 1.163 49 A CA 0.975 53.060 52.037 0.080 0.000 0.652 49 A CB -0.236 18.857 19.000 0.154 0.000 0.808 49 A HN 0.715 nan 8.150 nan 0.000 0.449 50 Y N -2.642 117.690 120.300 0.052 0.000 2.492 50 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 50 Y C -3.146 172.779 175.900 0.042 0.000 0.997 50 Y CA -3.745 54.379 58.100 0.041 0.000 1.025 50 Y CB 0.692 39.173 38.460 0.036 0.000 1.263 50 Y HN -0.120 nan 8.280 nan 0.000 0.454 51 P HA 0.160 nan 4.420 nan 0.000 0.262 51 P C -0.596 176.737 177.300 0.055 0.000 1.199 51 P CA 0.635 63.758 63.100 0.037 0.000 0.763 51 P CB 1.016 32.757 31.700 0.067 0.000 0.790 52 I N 2.633 123.171 120.570 -0.054 0.000 2.355 52 I HA 0.365 4.535 4.170 0.000 0.000 0.288 52 I C 0.554 176.668 176.117 -0.004 0.000 0.999 52 I CA -0.702 60.589 61.300 -0.014 0.000 1.163 52 I CB 1.257 39.195 38.000 -0.103 0.000 1.316 52 I HN 0.506 nan 8.210 nan 0.000 0.454 53 A N 5.800 128.637 122.820 0.027 0.000 2.971 53 A HA -0.196 4.124 4.320 0.000 0.000 0.280 53 A C 1.243 178.833 177.584 0.009 0.000 1.430 53 A CA 0.886 52.931 52.037 0.013 0.000 0.749 53 A CB -1.412 17.585 19.000 -0.004 0.000 1.038 53 A HN 0.860 nan 8.150 nan 0.000 0.510 54 K N -1.289 119.124 120.400 0.022 0.000 4.770 54 K HA -0.252 4.068 4.320 0.000 0.000 0.417 54 K C 0.177 176.783 176.600 0.011 0.000 0.474 54 K CA 1.991 58.289 56.287 0.018 0.000 1.797 54 K CB -1.899 30.608 32.500 0.011 0.000 1.001 54 K HN 1.193 nan 8.250 nan 0.000 0.567 55 D N 3.210 123.609 120.400 -0.001 0.000 2.389 55 D HA 0.102 4.742 4.640 0.000 0.000 0.247 55 D C -2.093 174.199 176.300 -0.014 0.000 1.128 55 D CA -1.239 52.756 54.000 -0.008 0.000 0.884 55 D CB 1.068 41.858 40.800 -0.018 0.000 1.194 55 D HN 0.050 nan 8.370 nan 0.000 0.441 56 P HA 0.199 nan 4.420 nan 0.000 0.205 56 P C -0.854 176.443 177.300 -0.005 0.000 1.858 56 P CA -0.187 62.909 63.100 -0.007 0.000 0.998 56 P CB 0.261 31.968 31.700 0.010 0.000 1.875 57 Q N 0.241 120.030 119.800 -0.018 0.000 2.837 57 Q HA 0.513 4.853 4.340 0.000 0.000 0.239 57 Q C -1.885 174.100 176.000 -0.024 0.000 1.001 57 Q CA -0.589 55.218 55.803 0.007 0.000 0.960 57 Q CB 0.960 29.713 28.738 0.025 0.000 1.923 57 Q HN 0.339 nan 8.270 nan 0.000 0.471 58 G N 1.195 109.985 108.800 -0.017 0.000 2.612 58 G HA2 0.523 4.483 3.960 0.000 0.000 0.298 58 G HA3 0.523 4.483 3.960 0.000 0.000 0.298 58 G C -2.417 172.402 174.900 -0.136 0.000 1.336 58 G CA -0.422 44.569 45.100 -0.182 0.000 0.953 58 G HN 0.416 nan 8.290 nan 0.000 0.482 59 Y N 1.518 121.635 120.300 -0.304 0.000 2.434 59 Y HA 0.609 5.159 4.550 -0.000 0.000 0.341 59 Y C -0.778 174.989 175.900 -0.222 0.000 0.965 59 Y CA -1.386 56.629 58.100 -0.142 0.000 1.205 59 Y CB 0.321 38.740 38.460 -0.067 0.000 1.121 59 Y HN 0.300 nan 8.280 nan 0.000 0.507 60 F N 6.196 126.040 119.950 -0.176 0.000 2.410 60 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 60 F C -0.291 175.439 175.800 -0.116 0.000 1.106 60 F CA -0.347 57.596 58.000 -0.095 0.000 1.163 60 F CB 0.622 39.583 39.000 -0.065 0.000 1.129 60 F HN 0.228 nan 8.300 nan 0.000 0.516 61 L N 1.672 123.033 121.223 0.230 0.000 2.301 61 L HA 0.579 4.919 4.340 0.000 0.000 0.264 61 L C -1.373 175.790 176.870 0.487 0.000 1.016 61 L CA -0.976 54.043 54.840 0.298 0.000 0.821 61 L CB 2.362 44.659 42.059 0.397 0.000 1.346 61 L HN 0.652 nan 8.230 nan 0.000 0.429 62 W N 0.966 122.406 121.300 0.233 0.000 3.217 62 W HA 0.548 5.208 4.660 0.000 0.000 0.323 62 W C -1.936 174.735 176.519 0.252 0.000 1.216 62 W CA -0.619 56.871 57.345 0.242 0.000 1.194 62 W CB 1.510 31.022 29.460 0.087 0.000 1.397 62 W HN 0.151 nan 8.180 nan 0.000 0.537 63 Y N 3.544 123.585 120.300 -0.431 0.000 2.359 63 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 63 Y C -0.102 175.422 175.900 -0.626 0.000 1.098 63 Y CA -1.134 56.743 58.100 -0.373 0.000 1.272 63 Y CB 1.436 39.800 38.460 -0.160 0.000 1.112 63 Y HN 0.390 nan 8.280 nan 0.000 0.481 64 Q N 3.709 123.115 119.800 -0.656 0.000 2.307 64 Q HA 0.535 4.875 4.340 0.000 0.000 0.261 64 Q C -0.592 175.300 176.000 -0.180 0.000 1.051 64 Q CA -0.323 55.165 55.803 -0.524 0.000 0.911 64 Q CB 0.621 29.086 28.738 -0.455 0.000 1.227 64 Q HN 0.587 nan 8.270 nan 0.000 0.418 65 V N 0.867 120.727 119.914 -0.090 0.000 3.181 65 V HA 0.625 4.745 4.120 0.000 0.000 0.314 65 V C -0.861 175.235 176.094 0.004 0.000 1.173 65 V CA -0.834 61.465 62.300 -0.001 0.000 1.052 65 V CB 2.093 33.950 31.823 0.057 0.000 1.123 65 V HN 0.870 nan 8.190 nan 0.000 0.454 66 E N 1.831 122.043 120.200 0.020 0.000 3.132 66 E HA 0.445 4.795 4.350 0.000 0.000 0.241 66 E C -0.521 176.107 176.600 0.047 0.000 1.196 66 E CA -0.476 55.916 56.400 -0.015 0.000 0.869 66 E CB 0.990 30.669 29.700 -0.034 0.000 1.387 66 E HN 0.878 nan 8.360 nan 0.000 0.393 67 M N -0.169 119.520 119.600 0.148 0.000 2.679 67 M HA 0.723 5.203 4.480 0.000 0.000 0.287 67 M C -2.504 173.901 176.300 0.176 0.000 1.202 67 M CA -2.243 53.152 55.300 0.159 0.000 0.911 67 M CB 1.088 33.789 32.600 0.169 0.000 1.556 67 M HN -0.111 nan 8.290 nan 0.000 0.511 68 P HA 0.164 nan 4.420 nan 0.000 0.280 68 P C -0.741 176.625 177.300 0.110 0.000 1.300 68 P CA -0.127 63.029 63.100 0.094 0.000 0.785 68 P CB 0.720 32.452 31.700 0.054 0.000 0.874 69 E N 3.418 123.716 120.200 0.163 0.000 2.095 69 E HA -0.357 3.993 4.350 0.000 0.000 0.212 69 E C 1.465 178.081 176.600 0.026 0.000 1.044 69 E CA 2.074 58.573 56.400 0.165 0.000 0.857 69 E CB -1.347 28.444 29.700 0.153 0.000 0.764 69 E HN 0.532 nan 8.360 nan 0.000 0.462 70 D N 0.926 121.331 120.400 0.008 0.000 2.292 70 D HA -0.278 4.362 4.640 0.000 0.000 0.205 70 D C 1.238 177.487 176.300 -0.087 0.000 0.994 70 D CA 1.416 55.397 54.000 -0.031 0.000 0.897 70 D CB -0.211 40.578 40.800 -0.019 0.000 0.907 70 D HN 0.313 nan 8.370 nan 0.000 0.467 71 R N -0.273 120.157 120.500 -0.118 0.000 2.565 71 R HA 0.235 4.575 4.340 0.000 0.000 0.347 71 R C 1.856 177.975 176.300 -0.302 0.000 1.010 71 R CA -0.169 55.783 56.100 -0.246 0.000 1.126 71 R CB 0.931 31.057 30.300 -0.289 0.000 1.331 71 R HN 0.018 nan 8.270 nan 0.000 0.552 72 V N 1.654 121.424 119.914 -0.240 0.000 2.219 72 V HA -0.356 3.764 4.120 0.000 0.000 0.248 72 V C 1.908 177.831 176.094 -0.285 0.000 1.053 72 V CA 2.076 64.178 62.300 -0.330 0.000 1.009 72 V CB -0.520 31.021 31.823 -0.469 0.000 0.636 72 V HN 0.472 nan 8.190 nan 0.000 0.445 73 N N -0.249 118.314 118.700 -0.229 0.000 2.094 73 N HA -0.242 4.498 4.740 0.000 0.000 0.191 73 N C 1.680 177.071 175.510 -0.197 0.000 1.023 73 N CA 1.532 54.476 53.050 -0.177 0.000 0.857 73 N CB -0.269 38.140 38.487 -0.129 0.000 1.013 73 N HN 0.515 nan 8.380 nan 0.000 0.426 74 D N 1.121 121.350 120.400 -0.285 0.000 2.182 74 D HA -0.121 4.519 4.640 0.000 0.000 0.201 74 D C 1.943 177.970 176.300 -0.455 0.000 0.986 74 D CA 0.379 54.142 54.000 -0.396 0.000 0.847 74 D CB 0.004 40.441 40.800 -0.605 0.000 0.942 74 D HN 0.163 nan 8.370 nan 0.000 0.467 75 L N 0.598 121.558 121.223 -0.438 0.000 2.109 75 L HA -0.052 4.288 4.340 0.000 0.000 0.207 75 L C 2.154 179.019 176.870 -0.009 0.000 1.086 75 L CA 1.375 56.155 54.840 -0.100 0.000 0.760 75 L CB -0.899 41.110 42.059 -0.083 0.000 0.910 75 L HN -0.105 nan 8.230 nan 0.000 0.437 76 A N 1.059 123.826 122.820 -0.087 0.000 1.897 76 A HA -0.207 4.113 4.320 0.000 0.000 0.215 76 A C 2.286 179.854 177.584 -0.026 0.000 1.181 76 A CA 1.291 53.292 52.037 -0.060 0.000 0.620 76 A CB -0.539 18.411 19.000 -0.083 0.000 0.821 76 A HN 0.605 nan 8.150 nan 0.000 0.443 77 R N -0.105 120.377 120.500 -0.031 0.000 2.103 77 R HA -0.237 4.103 4.340 0.000 0.000 0.242 77 R C 1.854 178.169 176.300 0.026 0.000 1.142 77 R CA 2.016 58.112 56.100 -0.007 0.000 0.960 77 R CB -0.534 29.758 30.300 -0.014 0.000 0.858 77 R HN 0.438 nan 8.270 nan 0.000 0.439 78 E N 1.392 121.638 120.200 0.076 0.000 2.006 78 E HA -0.086 4.264 4.350 0.000 0.000 0.192 78 E C 2.195 178.818 176.600 0.039 0.000 0.993 78 E CA 1.420 57.878 56.400 0.096 0.000 0.808 78 E CB -0.394 29.442 29.700 0.226 0.000 0.764 78 E HN 0.393 nan 8.360 nan 0.000 0.449 79 L N 0.334 121.575 121.223 0.030 0.000 2.270 79 L HA -0.244 4.096 4.340 0.000 0.000 0.217 79 L C 2.529 179.390 176.870 -0.015 0.000 1.107 79 L CA 1.411 56.244 54.840 -0.012 0.000 0.772 79 L CB -0.357 41.678 42.059 -0.039 0.000 0.902 79 L HN 0.158 nan 8.230 nan 0.000 0.439 80 R N -0.306 120.190 120.500 -0.006 0.000 2.189 80 R HA -0.049 4.291 4.340 0.000 0.000 0.218 80 R C 2.188 178.485 176.300 -0.005 0.000 1.074 80 R CA 0.847 56.943 56.100 -0.006 0.000 0.991 80 R CB -0.198 30.099 30.300 -0.004 0.000 0.883 80 R HN 0.390 nan 8.270 nan 0.000 0.457 81 I N 0.819 121.387 120.570 -0.002 0.000 2.163 81 I HA -0.231 3.939 4.170 0.000 0.000 0.243 81 I C 0.731 176.843 176.117 -0.007 0.000 1.085 81 I CA 0.810 62.108 61.300 -0.004 0.000 1.347 81 I CB -0.370 37.628 38.000 -0.003 0.000 1.044 81 I HN -0.036 nan 8.210 nan 0.000 0.408 82 R N 2.729 123.223 120.500 -0.010 0.000 2.763 82 R HA -0.120 4.220 4.340 0.000 0.000 0.348 82 R C 0.570 176.863 176.300 -0.011 0.000 0.826 82 R CA 0.396 56.489 56.100 -0.012 0.000 1.109 82 R CB -0.380 29.912 30.300 -0.013 0.000 0.889 82 R HN 0.312 nan 8.270 nan 0.000 0.402 83 D N 1.818 122.212 120.400 -0.011 0.000 2.228 83 D HA -0.150 4.490 4.640 0.000 0.000 0.203 83 D C 1.085 177.376 176.300 -0.014 0.000 0.988 83 D CA 1.132 55.125 54.000 -0.011 0.000 0.864 83 D CB 0.217 41.010 40.800 -0.011 0.000 0.928 83 D HN 0.448 nan 8.370 nan 0.000 0.469 84 N N 0.031 118.721 118.700 -0.016 0.000 2.459 84 N HA -0.057 4.683 4.740 0.000 0.000 0.181 84 N C 0.133 175.632 175.510 -0.018 0.000 1.046 84 N CA 0.152 53.189 53.050 -0.021 0.000 0.904 84 N CB 0.645 39.118 38.487 -0.023 0.000 0.964 84 N HN 0.047 nan 8.380 nan 0.000 0.444 85 V N 3.755 123.660 119.914 -0.014 0.000 2.356 85 V HA 0.100 4.220 4.120 0.000 0.000 0.258 85 V C 1.428 177.512 176.094 -0.016 0.000 1.065 85 V CA -0.107 62.185 62.300 -0.014 0.000 0.935 85 V CB 0.481 32.296 31.823 -0.013 0.000 1.061 85 V HN 0.263 nan 8.190 nan 0.000 0.484 86 R N 3.526 124.011 120.500 -0.025 0.000 2.290 86 R HA 0.337 4.677 4.340 0.000 0.000 0.197 86 R C 0.374 176.667 176.300 -0.012 0.000 0.913 86 R CA -0.150 55.937 56.100 -0.021 0.000 1.040 86 R CB 0.586 30.865 30.300 -0.034 0.000 0.992 86 R HN 0.347 nan 8.270 nan 0.000 0.500 87 R N 1.024 121.515 120.500 -0.015 0.000 2.515 87 R HA 0.380 4.720 4.340 0.000 0.000 0.278 87 R C -1.765 174.544 176.300 0.016 0.000 1.107 87 R CA -0.591 55.514 56.100 0.008 0.000 0.945 87 R CB 2.711 33.017 30.300 0.011 0.000 1.219 87 R HN -0.097 nan 8.270 nan 0.000 0.434 88 V N 3.780 123.707 119.914 0.023 0.000 2.577 88 V HA 0.579 4.699 4.120 0.000 0.000 0.303 88 V C -0.430 175.682 176.094 0.029 0.000 1.042 88 V CA -0.788 61.522 62.300 0.017 0.000 0.872 88 V CB 2.093 33.909 31.823 -0.011 0.000 0.998 88 V HN 0.782 nan 8.190 nan 0.000 0.423 89 M N 6.150 125.778 119.600 0.047 0.000 2.122 89 M HA 0.645 5.125 4.480 0.000 0.000 0.269 89 M C -1.884 174.442 176.300 0.043 0.000 0.954 89 M CA -0.144 55.189 55.300 0.054 0.000 0.998 89 M CB 1.546 34.206 32.600 0.100 0.000 1.755 89 M HN 0.394 nan 8.290 nan 0.000 0.459 90 V N 4.323 124.233 119.914 -0.006 0.000 2.472 90 V HA 0.779 4.899 4.120 0.000 0.000 0.290 90 V C -0.807 175.290 176.094 0.006 0.000 1.037 90 V CA -0.706 61.573 62.300 -0.035 0.000 0.908 90 V CB 1.649 33.383 31.823 -0.148 0.000 0.985 90 V HN 0.653 nan 8.190 nan 0.000 0.454 91 V N 6.042 126.003 119.914 0.078 0.000 2.610 91 V HA 0.372 4.492 4.120 0.000 0.000 0.288 91 V C -0.044 176.186 176.094 0.227 0.000 1.055 91 V CA -0.975 61.404 62.300 0.132 0.000 0.902 91 V CB 1.663 33.559 31.823 0.122 0.000 1.030 91 V HN 1.005 nan 8.190 nan 0.000 0.448 92 K N 4.657 125.270 120.400 0.355 0.000 2.504 92 K HA 0.146 4.466 4.320 0.000 0.000 0.278 92 K C 0.232 176.894 176.600 0.103 0.000 1.025 92 K CA 0.406 56.863 56.287 0.283 0.000 1.093 92 K CB 0.144 32.754 32.500 0.184 0.000 0.873 92 K HN 0.586 nan 8.250 nan 0.000 0.483 93 S N 3.025 118.746 115.700 0.035 0.000 2.558 93 S HA -0.027 4.443 4.470 0.000 0.000 0.288 93 S C -0.168 174.453 174.600 0.035 0.000 1.318 93 S CA -0.382 57.847 58.200 0.047 0.000 1.056 93 S CB 0.412 63.624 63.200 0.020 0.000 0.853 93 S HN 0.614 nan 8.310 nan 0.000 0.505 94 Q N 0.593 120.432 119.800 0.064 0.000 2.451 94 Q HA 0.390 4.730 4.340 0.000 0.000 0.281 94 Q C -0.856 175.186 176.000 0.070 0.000 1.099 94 Q CA -1.114 54.723 55.803 0.056 0.000 0.806 94 Q CB 1.461 30.238 28.738 0.064 0.000 1.419 94 Q HN 0.734 nan 8.270 nan 0.000 0.427 95 E N 1.864 122.103 120.200 0.065 0.000 2.373 95 E HA 0.159 4.509 4.350 0.000 0.000 0.267 95 E C -2.135 174.526 176.600 0.101 0.000 1.032 95 E CA -1.456 54.988 56.400 0.073 0.000 0.889 95 E CB 0.131 29.871 29.700 0.066 0.000 0.984 95 E HN 0.192 nan 8.360 nan 0.000 0.425 96 P HA 0.043 nan 4.420 nan 0.000 0.268 96 P C -1.191 176.170 177.300 0.102 0.000 1.282 96 P CA -0.255 62.897 63.100 0.085 0.000 0.880 96 P CB -0.103 31.621 31.700 0.041 0.000 0.971 97 F N 5.906 125.864 119.950 0.013 0.000 2.468 97 F HA 0.172 4.699 4.527 0.000 0.000 0.356 97 F C -0.316 175.487 175.800 0.005 0.000 1.167 97 F CA -0.668 57.337 58.000 0.008 0.000 1.135 97 F CB -0.121 38.885 39.000 0.010 0.000 1.197 97 F HN 0.098 nan 8.300 nan 0.000 0.569 98 L N 5.574 126.444 121.223 -0.588 0.000 2.479 98 L HA 0.753 5.093 4.340 0.000 0.000 0.249 98 L C 0.241 176.635 176.870 -0.794 0.000 1.178 98 L CA -0.292 54.233 54.840 -0.526 0.000 0.811 98 L CB 0.308 42.199 42.059 -0.281 0.000 1.187 98 L HN 0.704 nan 8.230 nan 0.000 0.480 99 A N 0.197 122.766 122.820 -0.419 0.000 2.612 99 A HA 0.497 4.817 4.320 0.000 0.000 0.293 99 A C -0.236 177.255 177.584 -0.154 0.000 1.075 99 A CA -0.486 51.372 52.037 -0.298 0.000 0.680 99 A CB 1.032 19.905 19.000 -0.212 0.000 1.279 99 A HN 0.739 nan 8.150 nan 0.000 0.411 100 N N -0.814 117.827 118.700 -0.098 0.000 2.688 100 N HA -0.157 4.583 4.740 0.000 0.000 0.258 100 N C 0.181 175.649 175.510 -0.069 0.000 1.016 100 N CA 0.869 53.881 53.050 -0.063 0.000 0.747 100 N CB -0.770 37.688 38.487 -0.048 0.000 0.895 100 N HN 1.574 nan 8.380 nan 0.000 0.543 101 A N 0.000 122.774 122.820 -0.076 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 101 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486