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 2qhl_1_E DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTMEc SMSKVKDKDK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSMTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 I N 2.881 123.451 120.570 0.000 0.000 2.471 3 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 3 I C 0.146 176.269 176.117 0.009 0.000 1.079 3 I CA 0.135 61.436 61.300 0.002 0.000 1.398 3 I CB 0.642 38.642 38.000 -0.000 0.000 1.403 3 I HN 0.006 nan 8.210 nan 0.000 0.530 4 K N 5.654 126.064 120.400 0.016 0.000 2.270 4 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 4 K C -0.372 176.249 176.600 0.034 0.000 0.936 4 K CA -0.917 55.386 56.287 0.028 0.000 0.809 4 K CB 1.972 34.498 32.500 0.043 0.000 1.131 4 K HN 0.393 nan 8.250 nan 0.000 0.427 5 E N 1.622 121.845 120.200 0.038 0.000 2.331 5 E HA 0.272 4.622 4.350 -0.000 0.000 0.272 5 E C -0.010 176.641 176.600 0.085 0.000 1.036 5 E CA -0.431 55.998 56.400 0.048 0.000 0.864 5 E CB 0.565 30.283 29.700 0.030 0.000 1.035 5 E HN 0.274 nan 8.360 nan 0.000 0.408 6 L N 2.620 123.911 121.223 0.113 0.000 2.426 6 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 6 L C 0.465 177.447 176.870 0.187 0.000 1.169 6 L CA -0.275 54.670 54.840 0.175 0.000 0.836 6 L CB 0.280 42.455 42.059 0.193 0.000 1.112 6 L HN 0.539 nan 8.230 nan 0.000 0.465 7 H N 3.181 122.313 119.070 0.103 0.000 2.944 7 H HA 0.191 4.746 4.556 -0.000 0.000 0.278 7 H C -0.925 174.441 175.328 0.063 0.000 1.083 7 H CA -0.487 55.605 56.048 0.074 0.000 1.479 7 H CB 0.588 30.395 29.762 0.075 0.000 1.486 7 H HN 0.168 nan 8.280 nan 0.000 0.493 8 V N 7.479 127.585 119.914 0.321 0.000 2.385 8 V HA 0.197 4.317 4.120 -0.000 0.000 0.269 8 V C 0.317 176.472 176.094 0.102 0.000 1.043 8 V CA -0.478 61.919 62.300 0.163 0.000 0.906 8 V CB 0.590 32.485 31.823 0.120 0.000 0.995 8 V HN 0.632 nan 8.190 nan 0.000 0.467 9 K N 3.038 123.424 120.400 -0.024 0.000 2.274 9 K HA 0.564 4.884 4.320 -0.000 0.000 0.262 9 K C -0.407 176.124 176.600 -0.115 0.000 0.961 9 K CA -0.498 55.722 56.287 -0.111 0.000 0.833 9 K CB 1.859 34.217 32.500 -0.235 0.000 1.102 9 K HN 0.581 nan 8.250 nan 0.000 0.436 10 T N 2.511 116.998 114.554 -0.112 0.000 2.749 10 T HA 0.360 4.710 4.350 -0.000 0.000 0.287 10 T C -0.130 174.435 174.700 -0.225 0.000 0.970 10 T CA -0.737 61.274 62.100 -0.148 0.000 0.980 10 T CB 0.688 69.510 68.868 -0.076 0.000 0.924 10 T HN 0.409 nan 8.240 nan 0.000 0.456 11 V N 1.116 120.781 119.914 -0.415 0.000 3.126 11 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 11 V C -0.748 175.079 176.094 -0.444 0.000 1.138 11 V CA -1.287 60.743 62.300 -0.451 0.000 1.034 11 V CB 2.072 33.557 31.823 -0.562 0.000 1.075 11 V HN 0.661 nan 8.190 nan 0.000 0.442 12 K N 0.494 120.781 120.400 -0.187 0.000 2.328 12 K HA 0.532 4.852 4.320 -0.000 0.000 0.246 12 K C -0.556 176.156 176.600 0.186 0.000 0.955 12 K CA -0.985 55.329 56.287 0.046 0.000 0.817 12 K CB 2.433 34.957 32.500 0.039 0.000 1.208 12 K HN 0.766 nan 8.250 nan 0.000 0.432 13 R N 0.372 121.066 120.500 0.324 0.000 2.523 13 R HA -0.092 4.248 4.340 -0.000 0.000 0.281 13 R C 0.651 177.031 176.300 0.132 0.000 0.969 13 R CA 2.006 58.262 56.100 0.260 0.000 1.093 13 R CB -0.210 30.175 30.300 0.142 0.000 0.917 13 R HN 0.959 nan 8.270 nan 0.000 0.408 14 G N 2.735 111.602 108.800 0.112 0.000 2.234 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 14 G C -0.069 174.852 174.900 0.035 0.000 0.997 14 G CA 0.183 45.316 45.100 0.055 0.000 0.623 14 G HN 0.651 nan 8.290 nan 0.000 0.514 15 E N 0.965 121.186 120.200 0.035 0.000 2.408 15 E HA 0.361 4.711 4.350 -0.000 0.000 0.259 15 E C -0.155 176.434 176.600 -0.018 0.000 1.110 15 E CA -0.288 56.107 56.400 -0.008 0.000 0.929 15 E CB 0.316 29.991 29.700 -0.042 0.000 0.971 15 E HN 0.303 nan 8.360 nan 0.000 0.438 16 N N 0.647 119.325 118.700 -0.037 0.000 2.443 16 N HA 0.350 5.090 4.740 -0.000 0.000 0.295 16 N C -1.135 174.326 175.510 -0.083 0.000 1.076 16 N CA -0.380 52.641 53.050 -0.048 0.000 0.919 16 N CB 1.727 40.190 38.487 -0.040 0.000 1.176 16 N HN 0.071 nan 8.380 nan 0.000 0.487 17 V N 0.746 120.594 119.914 -0.110 0.000 2.789 17 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 17 V C -0.149 175.833 176.094 -0.187 0.000 1.073 17 V CA -0.597 61.603 62.300 -0.166 0.000 0.921 17 V CB 2.292 33.982 31.823 -0.222 0.000 1.009 17 V HN 0.612 nan 8.190 nan 0.000 0.426 18 T N 5.262 119.703 114.554 -0.189 0.000 2.824 18 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 18 T C -0.508 174.059 174.700 -0.221 0.000 0.993 18 T CA -0.385 61.599 62.100 -0.193 0.000 0.967 18 T CB 1.196 69.998 68.868 -0.109 0.000 0.960 18 T HN 0.492 nan 8.240 nan 0.000 0.441 19 M N 2.806 122.226 119.600 -0.301 0.000 2.227 19 M HA 0.402 4.882 4.480 -0.000 0.000 0.335 19 M C -0.066 176.251 176.300 0.029 0.000 1.053 19 M CA -0.656 54.493 55.300 -0.252 0.000 0.973 19 M CB 1.844 34.084 32.600 -0.601 0.000 1.623 19 M HN 0.473 nan 8.290 nan 0.000 0.434 20 E N 1.451 121.805 120.200 0.257 0.000 2.266 20 E HA 0.494 4.844 4.350 -0.000 0.000 0.277 20 E C -1.307 175.585 176.600 0.486 0.000 1.018 20 E CA -0.502 56.096 56.400 0.330 0.000 0.840 20 E CB 2.250 32.089 29.700 0.232 0.000 1.082 20 E HN 0.648 nan 8.360 nan 0.000 0.395 21 c N 2.284 121.137 118.600 0.422 0.000 2.891 21 c HA 0.423 4.993 4.570 -0.000 0.000 0.342 21 c C -0.410 173.827 174.090 0.244 0.000 1.126 21 c CA -0.454 56.042 56.329 0.278 0.000 1.322 21 c CB 1.366 43.993 42.510 0.196 0.000 1.763 21 c HN 0.740 nan 8.230 nan 0.000 0.491 22 S N 4.839 120.627 115.700 0.148 0.000 2.541 22 S HA 0.467 4.937 4.470 -0.000 0.000 0.283 22 S C 0.936 175.582 174.600 0.076 0.000 1.196 22 S CA -0.580 57.688 58.200 0.114 0.000 1.062 22 S CB 0.931 64.175 63.200 0.074 0.000 1.009 22 S HN 0.784 nan 8.310 nan 0.000 0.502 23 M N 3.422 123.065 119.600 0.072 0.000 2.558 23 M HA 0.008 4.488 4.480 -0.000 0.000 0.255 23 M C 2.262 178.549 176.300 -0.022 0.000 1.113 23 M CA 0.724 56.028 55.300 0.006 0.000 1.097 23 M CB -1.581 31.035 32.600 0.027 0.000 1.426 23 M HN 0.898 nan 8.290 nan 0.000 0.488 24 S N 1.291 116.992 115.700 0.002 0.000 2.368 24 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 24 S C 1.695 176.280 174.600 -0.025 0.000 1.044 24 S CA 1.308 59.505 58.200 -0.005 0.000 1.062 24 S CB -0.459 62.746 63.200 0.008 0.000 0.931 24 S HN 0.505 nan 8.310 nan 0.000 0.440 25 K N 0.968 121.349 120.400 -0.031 0.000 2.387 25 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 25 K C -0.479 176.081 176.600 -0.066 0.000 1.022 25 K CA -0.175 56.086 56.287 -0.042 0.000 1.128 25 K CB 0.457 32.937 32.500 -0.034 0.000 0.853 25 K HN 0.224 nan 8.250 nan 0.000 0.523 26 V N 2.495 122.357 119.914 -0.087 0.000 2.585 26 V HA -0.046 4.074 4.120 -0.000 0.000 0.296 26 V C 1.119 177.140 176.094 -0.122 0.000 1.035 26 V CA 0.512 62.736 62.300 -0.127 0.000 1.084 26 V CB 0.970 32.682 31.823 -0.185 0.000 0.953 26 V HN 0.264 nan 8.190 nan 0.000 0.483 27 K N 2.255 122.584 120.400 -0.120 0.000 2.099 27 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 27 K C 0.294 176.823 176.600 -0.118 0.000 1.047 27 K CA 0.555 56.780 56.287 -0.103 0.000 0.963 27 K CB 0.241 32.689 32.500 -0.086 0.000 0.759 27 K HN 0.634 nan 8.250 nan 0.000 0.451 28 D N 0.430 120.746 120.400 -0.139 0.000 2.473 28 D HA 0.154 4.794 4.640 -0.000 0.000 0.253 28 D C -0.070 176.101 176.300 -0.215 0.000 1.233 28 D CA -0.187 53.725 54.000 -0.146 0.000 0.908 28 D CB 1.239 41.979 40.800 -0.101 0.000 1.170 28 D HN -0.146 nan 8.370 nan 0.000 0.558 29 K N 1.498 121.704 120.400 -0.324 0.000 2.209 29 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 29 K C 0.675 177.043 176.600 -0.387 0.000 1.048 29 K CA 0.857 56.784 56.287 -0.601 0.000 0.940 29 K CB 0.339 32.158 32.500 -1.136 0.000 0.729 29 K HN 0.398 nan 8.250 nan 0.000 0.451 30 D N 0.748 121.080 120.400 -0.114 0.000 2.310 30 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 30 D C 1.026 177.345 176.300 0.032 0.000 0.965 30 D CA 1.104 55.158 54.000 0.091 0.000 0.879 30 D CB 0.143 40.991 40.800 0.080 0.000 0.921 30 D HN -0.012 nan 8.370 nan 0.000 0.510 31 K N -0.107 120.259 120.400 -0.057 0.000 2.410 31 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 31 K C -0.065 176.488 176.600 -0.077 0.000 1.023 31 K CA -0.288 55.964 56.287 -0.059 0.000 1.149 31 K CB 0.263 32.717 32.500 -0.076 0.000 0.859 31 K HN 0.010 nan 8.250 nan 0.000 0.514 32 L N 0.580 121.725 121.223 -0.130 0.000 2.289 32 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 32 L C -0.819 176.016 176.870 -0.059 0.000 1.049 32 L CA -0.341 54.372 54.840 -0.211 0.000 0.804 32 L CB 1.051 42.794 42.059 -0.527 0.000 1.195 32 L HN 0.126 nan 8.230 nan 0.000 0.428 33 A N 3.817 126.712 122.820 0.125 0.000 2.606 33 A HA 0.630 4.950 4.320 -0.000 0.000 0.293 33 A C -2.034 175.761 177.584 0.352 0.000 1.082 33 A CA -0.652 51.575 52.037 0.317 0.000 0.685 33 A CB 0.483 19.559 19.000 0.127 0.000 1.284 33 A HN 0.684 nan 8.150 nan 0.000 0.408 34 W N -0.001 121.488 121.300 0.314 0.000 2.381 34 W HA 0.647 5.307 4.660 -0.000 0.000 0.329 34 W C -0.842 175.673 176.519 -0.006 0.000 1.157 34 W CA 0.476 57.980 57.345 0.264 0.000 1.240 34 W CB 1.109 30.672 29.460 0.172 0.000 1.199 34 W HN 0.586 nan 8.180 nan 0.000 0.579 35 Y N 1.800 122.410 120.300 0.517 0.000 2.409 35 Y HA 0.437 4.987 4.550 -0.000 0.000 0.343 35 Y C 0.130 175.937 175.900 -0.154 0.000 0.973 35 Y CA -1.377 56.885 58.100 0.269 0.000 1.064 35 Y CB 1.732 40.421 38.460 0.382 0.000 1.207 35 Y HN 0.239 nan 8.280 nan 0.000 0.452 36 R N 2.897 123.173 120.500 -0.373 0.000 2.445 36 R HA 0.359 4.699 4.340 -0.000 0.000 0.308 36 R C -1.190 174.703 176.300 -0.678 0.000 0.961 36 R CA -0.606 54.878 56.100 -1.027 0.000 0.862 36 R CB 1.208 30.544 30.300 -1.607 0.000 1.144 36 R HN 0.802 nan 8.270 nan 0.000 0.447 37 Q N 3.388 122.703 119.800 -0.808 0.000 2.413 37 Q HA 0.235 4.575 4.340 -0.000 0.000 0.258 37 Q C -1.099 174.584 176.000 -0.528 0.000 1.037 37 Q CA -0.464 55.063 55.803 -0.460 0.000 0.764 37 Q CB 1.583 30.158 28.738 -0.273 0.000 1.217 37 Q HN 0.720 nan 8.270 nan 0.000 0.490 38 S N 2.715 118.185 115.700 -0.382 0.000 2.573 38 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 38 S C -0.150 174.336 174.600 -0.190 0.000 1.346 38 S CA -0.179 57.817 58.200 -0.339 0.000 1.034 38 S CB 0.148 63.257 63.200 -0.152 0.000 0.879 38 S HN 0.402 nan 8.310 nan 0.000 0.528 39 F N 1.821 121.738 119.950 -0.056 0.000 2.602 39 F HA 0.336 4.863 4.527 -0.000 0.000 0.385 39 F C 1.752 177.546 175.800 -0.009 0.000 1.063 39 F CA 0.584 58.570 58.000 -0.024 0.000 1.233 39 F CB -0.725 38.272 39.000 -0.005 0.000 1.067 39 F HN 0.838 nan 8.300 nan 0.000 0.564 40 G N 1.822 110.743 108.800 0.201 0.000 2.148 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 40 G C 0.247 175.194 174.900 0.079 0.000 0.981 40 G CA -0.117 45.051 45.100 0.114 0.000 0.670 40 G HN 0.472 nan 8.290 nan 0.000 0.528 41 K N -0.382 120.057 120.400 0.065 0.000 2.352 41 K HA 0.682 5.002 4.320 -0.000 0.000 0.240 41 K C 0.326 176.958 176.600 0.053 0.000 1.017 41 K CA -0.952 55.365 56.287 0.049 0.000 0.851 41 K CB 2.096 34.616 32.500 0.034 0.000 1.261 41 K HN 0.070 nan 8.250 nan 0.000 0.451 42 V N 3.078 123.030 119.914 0.064 0.000 2.740 42 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 42 V C -2.016 174.133 176.094 0.092 0.000 1.054 42 V CA -1.154 61.195 62.300 0.082 0.000 1.106 42 V CB 0.334 32.210 31.823 0.089 0.000 0.957 42 V HN 0.595 nan 8.190 nan 0.000 0.486 43 P HA 0.233 nan 4.420 nan 0.000 0.269 43 P C -0.832 176.607 177.300 0.231 0.000 1.215 43 P CA -0.130 63.059 63.100 0.149 0.000 0.780 43 P CB 0.409 32.263 31.700 0.256 0.000 0.898 44 Q N 0.548 120.496 119.800 0.246 0.000 2.359 44 Q HA 0.279 4.619 4.340 -0.000 0.000 0.274 44 Q C -1.042 175.188 176.000 0.383 0.000 1.074 44 Q CA -0.977 55.035 55.803 0.348 0.000 0.810 44 Q CB 1.830 30.766 28.738 0.331 0.000 1.342 44 Q HN 0.418 nan 8.270 nan 0.000 0.427 45 Y N 1.778 122.251 120.300 0.288 0.000 2.721 45 Y HA -0.065 4.485 4.550 -0.000 0.000 0.329 45 Y C -0.580 175.393 175.900 0.122 0.000 1.211 45 Y CA 0.480 58.545 58.100 -0.059 0.000 1.512 45 Y CB 0.198 38.670 38.460 0.020 0.000 1.249 45 Y HN 0.745 nan 8.280 nan 0.000 0.549 46 F N 5.516 125.211 119.950 -0.424 0.000 2.532 46 F HA 0.420 4.947 4.527 -0.000 0.000 0.278 46 F C -0.564 174.970 175.800 -0.443 0.000 0.975 46 F CA 0.790 58.507 58.000 -0.472 0.000 1.292 46 F CB 0.347 39.096 39.000 -0.417 0.000 1.112 46 F HN 0.392 nan 8.300 nan 0.000 0.703 47 V N 2.449 122.179 119.914 -0.308 0.000 3.000 47 V HA 0.481 4.601 4.120 -0.000 0.000 0.300 47 V C -1.454 174.749 176.094 0.181 0.000 1.251 47 V CA -0.655 61.378 62.300 -0.446 0.000 0.972 47 V CB 2.031 32.980 31.823 -1.457 0.000 1.065 47 V HN 0.380 nan 8.190 nan 0.000 0.431 48 R N 4.512 125.214 120.500 0.336 0.000 2.832 48 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 48 R C -0.978 175.628 176.300 0.510 0.000 0.996 48 R CA -0.735 55.628 56.100 0.438 0.000 0.977 48 R CB 1.518 31.989 30.300 0.286 0.000 1.168 48 R HN 0.763 nan 8.270 nan 0.000 0.482 49 Y N 1.486 122.005 120.300 0.364 0.000 2.578 49 Y HA 0.094 4.644 4.550 -0.000 0.000 0.339 49 Y C -1.250 174.858 175.900 0.346 0.000 1.231 49 Y CA 0.625 58.915 58.100 0.317 0.000 1.461 49 Y CB 0.456 38.870 38.460 -0.076 0.000 1.323 49 Y HN 0.612 nan 8.280 nan 0.000 0.590 50 Y N 4.536 124.458 120.300 -0.630 0.000 2.358 50 Y HA 0.248 4.798 4.550 -0.000 0.000 0.324 50 Y C -0.778 174.764 175.900 -0.596 0.000 1.123 50 Y CA -1.331 56.529 58.100 -0.400 0.000 1.067 50 Y CB 1.145 39.519 38.460 -0.144 0.000 1.230 50 Y HN 0.685 nan 8.280 nan 0.000 0.429 51 S N 3.693 119.002 115.700 -0.651 0.000 2.519 51 S HA 0.540 5.009 4.470 -0.000 0.000 0.310 51 S C -0.067 174.285 174.600 -0.412 0.000 1.201 51 S CA 0.500 58.455 58.200 -0.408 0.000 1.179 51 S CB -0.416 62.681 63.200 -0.172 0.000 1.104 51 S HN 1.019 nan 8.310 nan 0.000 0.527 52 S N 2.203 117.751 115.700 -0.253 0.000 2.683 52 S HA 0.385 4.855 4.470 -0.000 0.000 0.269 52 S C 0.405 174.956 174.600 -0.081 0.000 1.165 52 S CA -0.948 57.163 58.200 -0.149 0.000 0.840 52 S CB 0.106 63.254 63.200 -0.086 0.000 1.169 52 S HN 0.482 nan 8.310 nan 0.000 0.490 53 N N 1.171 119.838 118.700 -0.054 0.000 2.018 53 N HA -0.182 4.558 4.740 -0.000 0.000 0.196 53 N C 2.087 177.585 175.510 -0.021 0.000 1.043 53 N CA 1.983 55.017 53.050 -0.027 0.000 0.856 53 N CB -0.310 38.163 38.487 -0.022 0.000 1.042 53 N HN 0.760 nan 8.380 nan 0.000 0.423 54 S N -0.371 115.278 115.700 -0.086 0.000 2.368 54 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 54 S C 1.668 176.275 174.600 0.011 0.000 1.029 54 S CA 1.220 59.345 58.200 -0.125 0.000 0.988 54 S CB -0.297 62.570 63.200 -0.556 0.000 0.838 54 S HN 0.554 nan 8.310 nan 0.000 0.462 55 G N 0.302 109.058 108.800 -0.072 0.000 2.131 55 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.223 55 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.223 55 G C -0.134 174.808 174.900 0.069 0.000 0.990 55 G CA 0.284 45.360 45.100 -0.041 0.000 0.671 55 G HN 1.347 nan 8.290 nan 0.000 0.521 56 Y N -2.557 117.776 120.300 0.055 0.000 2.624 56 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 56 Y C -0.774 175.174 175.900 0.080 0.000 1.155 56 Y CA -1.619 56.542 58.100 0.102 0.000 1.046 56 Y CB 1.119 39.617 38.460 0.064 0.000 1.316 56 Y HN 0.169 nan 8.280 nan 0.000 0.457 57 K N 2.593 123.096 120.400 0.171 0.000 2.541 57 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 57 K C -1.968 174.661 176.600 0.049 0.000 0.950 57 K CA -0.562 55.734 56.287 0.015 0.000 0.805 57 K CB 1.198 33.500 32.500 -0.329 0.000 1.166 57 K HN 0.667 nan 8.250 nan 0.000 0.430 58 F N 2.179 122.169 119.950 0.066 0.000 2.459 58 F HA 0.268 4.795 4.527 -0.000 0.000 0.346 58 F C 1.139 176.878 175.800 -0.103 0.000 1.128 58 F CA 0.123 58.087 58.000 -0.059 0.000 1.268 58 F CB 0.967 39.926 39.000 -0.068 0.000 1.161 58 F HN 0.589 nan 8.300 nan 0.000 0.583 59 A N 2.471 125.218 122.820 -0.121 0.000 2.406 59 A HA 0.104 4.424 4.320 -0.000 0.000 0.243 59 A C 0.243 177.831 177.584 0.006 0.000 1.082 59 A CA -0.553 51.355 52.037 -0.213 0.000 0.786 59 A CB -0.024 18.624 19.000 -0.587 0.000 1.029 59 A HN 0.801 nan 8.150 nan 0.000 0.495 60 E N 0.172 120.369 120.200 -0.006 0.000 2.502 60 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 60 E C 1.255 177.775 176.600 -0.134 0.000 0.974 60 E CA 1.052 57.432 56.400 -0.032 0.000 0.936 60 E CB -0.057 29.635 29.700 -0.014 0.000 0.926 60 E HN 1.564 nan 8.360 nan 0.000 0.459 61 G N 3.901 112.608 108.800 -0.155 0.000 2.184 61 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 61 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 61 G C 0.263 174.844 174.900 -0.532 0.000 0.975 61 G CA 0.386 45.293 45.100 -0.323 0.000 0.642 61 G HN 0.569 nan 8.290 nan 0.000 0.536 62 F N 0.362 120.348 119.950 0.061 0.000 2.928 62 F HA 0.399 4.926 4.527 -0.000 0.000 0.337 62 F C 1.334 177.146 175.800 0.020 0.000 1.259 62 F CA -0.616 57.463 58.000 0.132 0.000 1.267 62 F CB 0.896 39.961 39.000 0.108 0.000 0.986 62 F HN -0.129 nan 8.300 nan 0.000 0.507 63 K N 0.285 120.712 120.400 0.046 0.000 2.504 63 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 63 K C 0.048 176.517 176.600 -0.218 0.000 1.028 63 K CA 0.086 56.327 56.287 -0.076 0.000 1.164 63 K CB -0.350 32.120 32.500 -0.051 0.000 0.877 63 K HN 0.214 nan 8.250 nan 0.000 0.508 64 D N 1.550 121.749 120.400 -0.335 0.000 2.487 64 D HA -0.064 4.576 4.640 -0.000 0.000 0.243 64 D C 1.019 176.948 176.300 -0.618 0.000 1.154 64 D CA 0.272 53.923 54.000 -0.582 0.000 0.876 64 D CB 0.989 41.153 40.800 -1.060 0.000 1.161 64 D HN 0.144 nan 8.370 nan 0.000 0.478 65 S N 4.025 119.488 115.700 -0.395 0.000 2.500 65 S HA -0.139 4.331 4.470 -0.000 0.000 0.239 65 S C 1.625 176.045 174.600 -0.300 0.000 0.989 65 S CA 0.453 58.481 58.200 -0.288 0.000 0.951 65 S CB -0.047 63.046 63.200 -0.179 0.000 0.759 65 S HN 0.535 nan 8.310 nan 0.000 0.523 66 R N -0.064 120.176 120.500 -0.433 0.000 2.237 66 R HA 0.118 4.458 4.340 -0.000 0.000 0.219 66 R C -0.460 175.745 176.300 -0.159 0.000 1.080 66 R CA 0.542 56.455 56.100 -0.312 0.000 0.995 66 R CB -0.169 29.929 30.300 -0.336 0.000 0.875 66 R HN 0.411 nan 8.270 nan 0.000 0.462 67 F N 0.221 119.995 119.950 -0.293 0.000 2.404 67 F HA 0.336 4.863 4.527 -0.000 0.000 0.339 67 F C 0.767 176.334 175.800 -0.388 0.000 1.105 67 F CA -1.485 56.269 58.000 -0.411 0.000 1.087 67 F CB 1.405 39.889 39.000 -0.860 0.000 1.143 67 F HN -0.133 nan 8.300 nan 0.000 0.491 68 S N 2.788 118.487 115.700 -0.001 0.000 2.688 68 S HA 0.878 5.348 4.470 -0.000 0.000 0.275 68 S C -1.100 173.338 174.600 -0.269 0.000 1.175 68 S CA -1.051 57.129 58.200 -0.035 0.000 0.818 68 S CB 2.236 65.449 63.200 0.023 0.000 1.157 68 S HN 0.498 nan 8.310 nan 0.000 0.482 69 M N 0.855 120.089 119.600 -0.610 0.000 2.593 69 M HA 0.468 4.948 4.480 -0.000 0.000 0.290 69 M C -1.346 174.845 176.300 -0.183 0.000 1.244 69 M CA -0.477 54.489 55.300 -0.555 0.000 0.857 69 M CB 2.835 34.882 32.600 -0.921 0.000 1.738 69 M HN 0.752 nan 8.290 nan 0.000 0.461 70 T N 2.038 116.536 114.554 -0.093 0.000 2.821 70 T HA 0.555 4.905 4.350 -0.000 0.000 0.307 70 T C -0.669 174.100 174.700 0.115 0.000 1.034 70 T CA -0.476 61.650 62.100 0.043 0.000 0.953 70 T CB 0.650 69.538 68.868 0.033 0.000 0.968 70 T HN 0.357 nan 8.240 nan 0.000 0.462 71 V N 5.436 125.474 119.914 0.207 0.000 2.448 71 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 71 V C -0.241 176.009 176.094 0.259 0.000 1.025 71 V CA -0.897 61.595 62.300 0.320 0.000 0.859 71 V CB 1.372 33.469 31.823 0.458 0.000 0.988 71 V HN 1.021 nan 8.190 nan 0.000 0.431 72 N N 1.833 120.679 118.700 0.244 0.000 3.587 72 N HA 0.310 5.050 4.740 -0.000 0.000 0.339 72 N C 0.075 175.681 175.510 0.161 0.000 1.636 72 N CA -0.697 52.461 53.050 0.181 0.000 0.788 72 N CB 0.599 39.165 38.487 0.132 0.000 2.205 72 N HN 0.197 nan 8.380 nan 0.000 0.600 73 D N -1.340 119.127 120.400 0.111 0.000 2.312 73 D HA 0.023 4.663 4.640 -0.000 0.000 0.211 73 D C 0.885 177.227 176.300 0.071 0.000 0.964 73 D CA 1.216 55.263 54.000 0.078 0.000 0.877 73 D CB 0.172 41.005 40.800 0.055 0.000 0.924 73 D HN 0.422 nan 8.370 nan 0.000 0.515 74 Q N -0.531 119.323 119.800 0.089 0.000 2.423 74 Q HA 0.238 4.578 4.340 -0.000 0.000 0.231 74 Q C 0.002 176.075 176.000 0.121 0.000 0.894 74 Q CA 0.544 56.398 55.803 0.085 0.000 0.938 74 Q CB 0.793 29.575 28.738 0.074 0.000 1.079 74 Q HN 0.001 nan 8.270 nan 0.000 0.552 75 K N -0.110 120.386 120.400 0.161 0.000 2.207 75 K HA 0.399 4.719 4.320 -0.000 0.000 0.255 75 K C -1.321 175.482 176.600 0.339 0.000 0.941 75 K CA -0.695 55.718 56.287 0.211 0.000 0.825 75 K CB 1.570 34.169 32.500 0.166 0.000 1.119 75 K HN -0.098 nan 8.250 nan 0.000 0.430 76 F N 2.639 122.699 119.950 0.184 0.000 2.593 76 F HA 0.266 4.793 4.527 -0.000 0.000 0.336 76 F C -1.205 174.833 175.800 0.396 0.000 1.491 76 F CA -0.901 57.253 58.000 0.258 0.000 1.114 76 F CB 0.389 39.517 39.000 0.212 0.000 1.468 76 F HN 0.411 nan 8.300 nan 0.000 0.579 77 D N 2.596 123.071 120.400 0.125 0.000 2.177 77 D HA 0.305 4.944 4.640 -0.000 0.000 0.247 77 D C -0.775 175.390 176.300 -0.225 0.000 1.063 77 D CA -0.133 53.903 54.000 0.060 0.000 0.867 77 D CB 2.353 43.179 40.800 0.043 0.000 1.168 77 D HN 0.308 nan 8.370 nan 0.000 0.445 78 L N 2.547 123.494 121.223 -0.459 0.000 2.275 78 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 78 L C -0.813 175.772 176.870 -0.475 0.000 1.046 78 L CA -0.261 54.155 54.840 -0.706 0.000 0.805 78 L CB 0.478 41.675 42.059 -1.437 0.000 1.193 78 L HN 0.248 nan 8.230 nan 0.000 0.426 79 N N 4.932 123.445 118.700 -0.311 0.000 2.314 79 N HA 0.700 5.439 4.740 -0.000 0.000 0.304 79 N C -1.421 174.016 175.510 -0.123 0.000 1.073 79 N CA -0.526 52.403 53.050 -0.202 0.000 0.822 79 N CB 1.911 40.324 38.487 -0.123 0.000 1.280 79 N HN 0.390 nan 8.380 nan 0.000 0.489 80 I N 2.274 122.781 120.570 -0.107 0.000 2.466 80 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 80 I C -0.825 175.288 176.117 -0.007 0.000 1.026 80 I CA -0.470 60.841 61.300 0.019 0.000 1.078 80 I CB 1.436 39.453 38.000 0.028 0.000 1.249 80 I HN 0.404 nan 8.210 nan 0.000 0.429 81 I N 5.100 125.673 120.570 0.005 0.000 2.336 81 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 81 I C 0.947 177.059 176.117 -0.008 0.000 0.991 81 I CA -0.409 60.882 61.300 -0.016 0.000 1.227 81 I CB 0.859 38.842 38.000 -0.028 0.000 1.366 81 I HN 0.823 nan 8.210 nan 0.000 0.466 82 G N 4.054 112.855 108.800 0.001 0.000 2.385 82 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.294 82 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.294 82 G C 0.296 175.225 174.900 0.048 0.000 1.070 82 G CA 0.397 45.505 45.100 0.013 0.000 1.172 82 G HN 0.730 nan 8.290 nan 0.000 0.516 83 T N -0.273 114.333 114.554 0.086 0.000 2.856 83 T HA 0.575 4.925 4.350 -0.000 0.000 0.306 83 T C 0.849 175.680 174.700 0.220 0.000 1.062 83 T CA 0.324 62.530 62.100 0.176 0.000 1.083 83 T CB 0.351 69.342 68.868 0.206 0.000 0.984 83 T HN 0.599 nan 8.240 nan 0.000 0.542 84 R N 1.746 122.354 120.500 0.179 0.000 2.799 84 R HA 0.256 4.596 4.340 -0.000 0.000 0.270 84 R C 0.802 176.767 176.300 -0.558 0.000 1.010 84 R CA -0.830 55.224 56.100 -0.077 0.000 0.916 84 R CB 1.176 31.436 30.300 -0.067 0.000 1.228 84 R HN 0.592 nan 8.270 nan 0.000 0.469 85 E N 0.909 120.548 120.200 -0.934 0.000 2.130 85 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 85 E C 0.993 177.254 176.600 -0.566 0.000 0.998 85 E CA 1.980 57.621 56.400 -1.265 0.000 0.806 85 E CB 0.010 29.326 29.700 -0.639 0.000 0.738 85 E HN 0.560 nan 8.360 nan 0.000 0.459 86 D N 0.113 120.348 120.400 -0.275 0.000 2.348 86 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 86 D C 0.449 176.729 176.300 -0.032 0.000 0.970 86 D CA 0.640 54.580 54.000 -0.101 0.000 0.889 86 D CB -0.057 40.721 40.800 -0.037 0.000 0.912 86 D HN 0.151 nan 8.370 nan 0.000 0.524 87 D N 1.216 121.614 120.400 -0.004 0.000 2.347 87 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 87 D C 1.318 177.691 176.300 0.121 0.000 0.985 87 D CA 0.229 54.301 54.000 0.119 0.000 0.879 87 D CB -0.153 40.780 40.800 0.221 0.000 0.919 87 D HN 0.228 nan 8.370 nan 0.000 0.526 88 G N -0.165 108.698 108.800 0.104 0.000 2.484 88 G HA2 0.404 4.363 3.960 -0.000 0.000 0.235 88 G HA3 0.404 4.363 3.960 -0.000 0.000 0.235 88 G C 0.590 175.149 174.900 -0.569 0.000 1.282 88 G CA 0.499 45.678 45.100 0.131 0.000 0.857 88 G HN 0.363 nan 8.290 nan 0.000 0.571 89 G N 0.815 109.011 108.800 -1.008 0.000 2.332 89 G HA2 0.311 4.271 3.960 -0.000 0.000 0.265 89 G HA3 0.311 4.271 3.960 -0.000 0.000 0.265 89 G C -1.125 173.347 174.900 -0.714 0.000 1.329 89 G CA -0.735 43.439 45.100 -1.544 0.000 0.949 89 G HN 0.723 nan 8.290 nan 0.000 0.476 90 E N -0.701 119.062 120.200 -0.728 0.000 2.238 90 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 90 E C -1.714 174.231 176.600 -1.091 0.000 0.887 90 E CA -0.589 55.464 56.400 -0.578 0.000 0.769 90 E CB 2.497 31.985 29.700 -0.353 0.000 1.187 90 E HN 0.424 nan 8.360 nan 0.000 0.416 91 Y N 1.252 121.120 120.300 -0.720 0.000 2.361 91 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 91 Y C -0.867 174.936 175.900 -0.163 0.000 0.965 91 Y CA -0.970 56.833 58.100 -0.496 0.000 1.091 91 Y CB 1.128 39.399 38.460 -0.315 0.000 1.182 91 Y HN 0.381 nan 8.280 nan 0.000 0.450 92 F N 1.765 121.959 119.950 0.407 0.000 2.520 92 F HA 0.514 5.041 4.527 -0.000 0.000 0.322 92 F C -0.305 175.601 175.800 0.177 0.000 1.103 92 F CA -1.604 56.486 58.000 0.150 0.000 0.926 92 F CB 1.148 39.910 39.000 -0.396 0.000 1.154 92 F HN 0.384 nan 8.300 nan 0.000 0.453 93 c N 2.643 121.205 118.600 -0.062 0.000 2.273 93 c HA 0.927 5.497 4.570 -0.000 0.000 0.328 93 c C 0.215 174.388 174.090 0.139 0.000 1.275 93 c CA -0.006 56.077 56.329 -0.410 0.000 1.704 93 c CB -0.598 41.246 42.510 -1.110 0.000 2.326 93 c HN 1.026 nan 8.230 nan 0.000 0.517 94 G N 4.037 112.956 108.800 0.199 0.000 2.696 94 G HA2 0.569 4.529 3.960 -0.000 0.000 0.295 94 G HA3 0.569 4.529 3.960 -0.000 0.000 0.295 94 G C -1.974 172.863 174.900 -0.106 0.000 1.398 94 G CA -0.209 44.853 45.100 -0.062 0.000 0.920 94 G HN 0.802 nan 8.290 nan 0.000 0.492 95 E N 0.992 121.066 120.200 -0.210 0.000 2.176 95 E HA 0.466 4.815 4.350 -0.000 0.000 0.267 95 E C -0.585 175.898 176.600 -0.194 0.000 0.893 95 E CA -0.598 55.701 56.400 -0.169 0.000 0.761 95 E CB 2.187 31.789 29.700 -0.164 0.000 1.133 95 E HN 0.220 nan 8.360 nan 0.000 0.409 96 V N 4.751 124.580 119.914 -0.142 0.000 2.585 96 V HA -0.003 4.117 4.120 -0.000 0.000 0.296 96 V C -0.031 175.992 176.094 -0.117 0.000 1.035 96 V CA 0.605 62.824 62.300 -0.134 0.000 1.084 96 V CB 0.681 32.454 31.823 -0.083 0.000 0.953 96 V HN 0.701 nan 8.190 nan 0.000 0.483 97 E N 4.553 124.682 120.200 -0.118 0.000 2.460 97 E HA 0.585 4.935 4.350 -0.000 0.000 0.249 97 E C 0.483 177.036 176.600 -0.079 0.000 0.962 97 E CA -0.145 56.199 56.400 -0.094 0.000 0.787 97 E CB 1.201 30.842 29.700 -0.099 0.000 1.341 97 E HN 0.833 nan 8.360 nan 0.000 0.407 98 G N 4.687 113.449 108.800 -0.063 0.000 2.601 98 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.306 98 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.306 98 G C 0.644 175.513 174.900 -0.051 0.000 1.172 98 G CA 0.528 45.598 45.100 -0.051 0.000 0.966 98 G HN 0.524 nan 8.290 nan 0.000 0.542 99 N N 2.223 120.893 118.700 -0.049 0.000 2.412 99 N HA 0.192 4.931 4.740 -0.000 0.000 0.184 99 N C 1.024 176.500 175.510 -0.058 0.000 1.101 99 N CA 1.739 54.762 53.050 -0.045 0.000 0.881 99 N CB 0.189 38.654 38.487 -0.036 0.000 0.969 99 N HN 1.096 nan 8.380 nan 0.000 0.459 100 T N -2.874 111.633 114.554 -0.080 0.000 2.865 100 T HA 0.482 4.832 4.350 -0.000 0.000 0.294 100 T C -0.612 173.989 174.700 -0.165 0.000 1.119 100 T CA -0.784 61.251 62.100 -0.109 0.000 1.007 100 T CB 2.132 70.939 68.868 -0.101 0.000 1.225 100 T HN -0.175 nan 8.240 nan 0.000 0.515 101 I N 0.962 121.382 120.570 -0.249 0.000 2.493 101 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 101 I C -0.601 175.223 176.117 -0.488 0.000 0.998 101 I CA -0.951 60.101 61.300 -0.414 0.000 1.137 101 I CB 1.654 39.284 38.000 -0.617 0.000 1.310 101 I HN 0.823 nan 8.210 nan 0.000 0.445 102 K N 7.544 127.676 120.400 -0.447 0.000 2.293 102 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 102 K C -1.702 174.657 176.600 -0.403 0.000 1.010 102 K CA -0.458 55.624 56.287 -0.340 0.000 0.875 102 K CB 0.759 33.148 32.500 -0.186 0.000 1.106 102 K HN 0.334 nan 8.250 nan 0.000 0.450 103 F N 2.144 122.029 119.950 -0.109 0.000 2.410 103 F HA 0.128 4.655 4.527 -0.000 0.000 0.348 103 F C 1.734 177.490 175.800 -0.073 0.000 1.106 103 F CA -0.235 57.706 58.000 -0.098 0.000 1.163 103 F CB 1.813 40.730 39.000 -0.138 0.000 1.129 103 F HN 0.632 nan 8.300 nan 0.000 0.516 104 T N -2.465 112.158 114.554 0.115 0.000 2.990 104 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 104 T C 0.399 175.142 174.700 0.072 0.000 1.039 104 T CA 0.526 62.658 62.100 0.054 0.000 1.036 104 T CB -0.048 68.823 68.868 0.005 0.000 0.994 104 T HN 0.512 nan 8.240 nan 0.000 0.489 105 S N -0.947 114.806 115.700 0.088 0.000 2.625 105 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 105 S C -0.631 174.086 174.600 0.196 0.000 1.161 105 S CA -0.471 57.805 58.200 0.126 0.000 0.820 105 S CB 1.619 64.899 63.200 0.134 0.000 1.137 105 S HN 0.937 nan 8.310 nan 0.000 0.470 106 G N -0.327 108.646 108.800 0.288 0.000 2.673 106 G HA2 0.614 4.574 3.960 -0.000 0.000 0.292 106 G HA3 0.614 4.574 3.960 -0.000 0.000 0.292 106 G C -1.637 173.483 174.900 0.366 0.000 1.450 106 G CA -0.552 44.801 45.100 0.421 0.000 0.837 106 G HN 0.803 nan 8.290 nan 0.000 0.505 107 T N 0.341 115.093 114.554 0.330 0.000 2.886 107 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 107 T C -0.269 174.514 174.700 0.137 0.000 1.012 107 T CA -0.633 61.582 62.100 0.191 0.000 0.982 107 T CB 1.905 70.802 68.868 0.047 0.000 1.018 107 T HN 0.603 nan 8.240 nan 0.000 0.451 108 R N 2.784 123.358 120.500 0.123 0.000 2.294 108 R HA 0.561 4.901 4.340 -0.000 0.000 0.319 108 R C -1.329 175.019 176.300 0.079 0.000 0.984 108 R CA -0.765 55.410 56.100 0.126 0.000 0.861 108 R CB 0.457 30.868 30.300 0.184 0.000 1.104 108 R HN 0.357 nan 8.270 nan 0.000 0.451 109 L N 5.866 127.142 121.223 0.088 0.000 2.301 109 L HA 0.264 4.603 4.340 -0.000 0.000 0.278 109 L C -0.875 176.084 176.870 0.149 0.000 1.022 109 L CA -0.026 54.826 54.840 0.020 0.000 0.854 109 L CB 1.294 43.342 42.059 -0.019 0.000 1.226 109 L HN 0.640 nan 8.230 nan 0.000 0.429 110 Q N 2.798 122.636 119.800 0.063 0.000 2.342 110 Q HA 0.629 4.969 4.340 -0.000 0.000 0.267 110 Q C -1.197 174.777 176.000 -0.042 0.000 1.038 110 Q CA -0.702 55.227 55.803 0.210 0.000 0.832 110 Q CB 2.072 30.909 28.738 0.166 0.000 1.323 110 Q HN 0.366 nan 8.270 nan 0.000 0.448 111 F N 0.000 120.017 119.950 0.111 0.000 2.286 111 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 111 F CA 0.000 58.038 58.000 0.064 0.000 1.383 111 F CB 0.000 39.042 39.000 0.070 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574