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 2d0p_1_D DATA FIRST_RESID 5 DATA SEQUENCE HSAPAIAIAV IDGCDGLWRE VLLGIEEEGI PFRLQHHPAG EVVDSAWQAA DATA SEQUENCE RSSPLLVGIA CDRHMLVVHY KNLPASAPLF TLMHHQDSQA HRNTGNNAAR DATA SEQUENCE LVKGIPFRD 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.325 175.328 -0.005 0.000 0.993 5 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 5 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 6 S N -0.101 115.387 115.700 -0.353 0.000 2.608 6 S HA 0.678 5.148 4.470 0.000 0.000 0.261 6 S C 0.219 174.663 174.600 -0.260 0.000 1.314 6 S CA 0.137 58.224 58.200 -0.189 0.000 0.992 6 S CB 0.713 63.902 63.200 -0.017 0.000 0.935 6 S HN 0.779 nan 8.310 nan 0.000 0.564 7 A N 1.822 124.565 122.820 -0.129 0.000 2.380 7 A HA 0.771 5.091 4.320 0.000 0.000 0.315 7 A C -2.710 174.839 177.584 -0.058 0.000 1.101 7 A CA -1.716 50.259 52.037 -0.103 0.000 0.771 7 A CB 0.368 19.321 19.000 -0.079 0.000 1.287 7 A HN 0.607 nan 8.150 nan 0.000 0.436 8 P HA 0.502 nan 4.420 nan 0.000 0.276 8 P C -0.663 176.637 177.300 0.001 0.000 1.253 8 P CA 0.253 63.343 63.100 -0.016 0.000 0.766 8 P CB 1.147 32.840 31.700 -0.012 0.000 0.845 9 A N 4.460 127.290 122.820 0.018 0.000 2.386 9 A HA 0.555 4.875 4.320 0.000 0.000 0.311 9 A C 0.225 177.850 177.584 0.068 0.000 1.068 9 A CA -1.036 51.029 52.037 0.047 0.000 0.743 9 A CB 0.891 19.920 19.000 0.049 0.000 1.258 9 A HN 0.517 nan 8.150 nan 0.000 0.429 10 I N 0.953 121.583 120.570 0.101 0.000 3.058 10 I HA 0.102 4.272 4.170 0.000 0.000 0.299 10 I C 0.931 177.105 176.117 0.095 0.000 1.238 10 I CA 0.696 62.055 61.300 0.098 0.000 1.423 10 I CB 0.624 38.698 38.000 0.124 0.000 1.330 10 I HN 0.733 nan 8.210 nan 0.000 0.589 11 A N 7.646 130.494 122.820 0.048 0.000 2.343 11 A HA 0.813 5.133 4.320 0.000 0.000 0.316 11 A C -0.672 176.914 177.584 0.003 0.000 1.104 11 A CA -0.506 51.552 52.037 0.036 0.000 0.768 11 A CB 0.932 19.942 19.000 0.017 0.000 1.213 11 A HN 0.592 nan 8.150 nan 0.000 0.456 12 I N 1.620 122.187 120.570 -0.004 0.000 2.509 12 I HA 0.586 4.756 4.170 0.000 0.000 0.293 12 I C 0.241 176.341 176.117 -0.028 0.000 1.020 12 I CA -0.634 60.634 61.300 -0.053 0.000 1.088 12 I CB 2.245 40.166 38.000 -0.133 0.000 1.267 12 I HN 0.703 nan 8.210 nan 0.000 0.430 13 A N 6.480 129.297 122.820 -0.006 0.000 2.291 13 A HA 0.716 5.036 4.320 0.000 0.000 0.311 13 A C -0.590 177.017 177.584 0.038 0.000 1.224 13 A CA -0.533 51.549 52.037 0.075 0.000 0.821 13 A CB 0.824 19.910 19.000 0.143 0.000 1.172 13 A HN 0.485 nan 8.150 nan 0.000 0.494 14 V N 1.561 121.472 119.914 -0.004 0.000 2.370 14 V HA 0.590 4.710 4.120 0.000 0.000 0.283 14 V C -0.477 175.700 176.094 0.139 0.000 1.023 14 V CA -0.561 61.758 62.300 0.032 0.000 0.857 14 V CB 0.476 32.238 31.823 -0.102 0.000 0.985 14 V HN 0.583 nan 8.190 nan 0.000 0.443 15 I N 4.147 124.824 120.570 0.179 0.000 2.312 15 I HA 0.506 4.676 4.170 0.000 0.000 0.290 15 I C 0.202 176.426 176.117 0.178 0.000 1.008 15 I CA 0.183 61.594 61.300 0.185 0.000 1.226 15 I CB 0.701 38.798 38.000 0.161 0.000 1.371 15 I HN 0.670 nan 8.210 nan 0.000 0.468 16 D N 5.003 125.500 120.400 0.162 0.000 2.746 16 D HA -0.156 4.484 4.640 0.000 0.000 0.236 16 D C 1.219 177.596 176.300 0.128 0.000 1.129 16 D CA 1.423 55.497 54.000 0.123 0.000 0.691 16 D CB -1.243 39.615 40.800 0.097 0.000 1.077 16 D HN 1.108 nan 8.370 nan 0.000 0.432 17 G N 0.098 109.020 108.800 0.202 0.000 2.449 17 G HA2 -0.412 3.548 3.960 0.000 0.000 0.304 17 G HA3 -0.412 3.548 3.960 0.000 0.000 0.304 17 G C 1.583 176.554 174.900 0.118 0.000 0.962 17 G CA 1.010 46.235 45.100 0.208 0.000 0.943 17 G HN 1.136 nan 8.290 nan 0.000 0.514 18 C N -0.978 118.395 119.300 0.121 0.000 2.443 18 C HA 0.090 4.550 4.460 0.000 0.000 0.290 18 C C 2.275 177.228 174.990 -0.060 0.000 1.476 18 C CA 0.464 59.486 59.018 0.006 0.000 1.772 18 C CB -0.762 27.042 27.740 0.107 0.000 1.714 18 C HN 0.644 nan 8.230 nan 0.000 0.562 19 D N 2.043 122.536 120.400 0.155 0.000 2.315 19 D HA -0.045 4.595 4.640 0.000 0.000 0.211 19 D C 2.009 178.347 176.300 0.063 0.000 0.977 19 D CA 1.487 55.618 54.000 0.219 0.000 0.894 19 D CB -1.039 39.892 40.800 0.218 0.000 0.910 19 D HN 0.537 nan 8.370 nan 0.000 0.490 20 G N 0.413 109.192 108.800 -0.035 0.000 2.442 20 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 20 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 20 G C 1.489 176.283 174.900 -0.176 0.000 1.141 20 G CA 0.767 45.820 45.100 -0.078 0.000 0.763 20 G HN 0.304 nan 8.290 nan 0.000 0.554 21 L N -1.394 119.583 121.223 -0.410 0.000 2.217 21 L HA 0.121 4.461 4.340 0.000 0.000 0.211 21 L C 1.901 178.542 176.870 -0.382 0.000 1.107 21 L CA 0.760 55.232 54.840 -0.614 0.000 0.783 21 L CB -0.386 40.935 42.059 -1.230 0.000 0.919 21 L HN 0.413 nan 8.230 nan 0.000 0.442 22 W N -1.176 120.163 121.300 0.066 0.000 3.325 22 W HA 0.233 4.893 4.660 0.000 0.000 0.370 22 W C 2.208 178.761 176.519 0.057 0.000 1.169 22 W CA -0.818 56.583 57.345 0.094 0.000 1.874 22 W CB -0.039 29.446 29.460 0.043 0.000 1.076 22 W HN -0.006 nan 8.180 nan 0.000 0.684 23 R N 1.585 122.200 120.500 0.192 0.000 2.136 23 R HA -0.231 4.109 4.340 0.000 0.000 0.242 23 R C 1.706 178.096 176.300 0.149 0.000 1.131 23 R CA 2.085 58.266 56.100 0.135 0.000 0.937 23 R CB -0.229 30.110 30.300 0.065 0.000 0.863 23 R HN 0.148 nan 8.270 nan 0.000 0.435 24 E N -0.105 120.184 120.200 0.148 0.000 2.347 24 E HA -0.084 4.266 4.350 0.000 0.000 0.196 24 E C 1.883 178.576 176.600 0.154 0.000 1.008 24 E CA 0.768 57.248 56.400 0.134 0.000 0.852 24 E CB 0.289 30.052 29.700 0.106 0.000 0.783 24 E HN 0.279 nan 8.360 nan 0.000 0.505 25 V N 0.961 120.992 119.914 0.194 0.000 2.788 25 V HA -0.119 4.001 4.120 0.000 0.000 0.251 25 V C 2.227 178.330 176.094 0.015 0.000 1.068 25 V CA 0.798 63.157 62.300 0.099 0.000 1.090 25 V CB -0.235 31.630 31.823 0.069 0.000 0.710 25 V HN 0.229 nan 8.190 nan 0.000 0.467 26 L N -0.716 120.516 121.223 0.015 0.000 2.313 26 L HA -0.028 4.312 4.340 0.000 0.000 0.214 26 L C 2.228 179.222 176.870 0.206 0.000 1.119 26 L CA 1.003 55.805 54.840 -0.064 0.000 0.809 26 L CB -0.350 41.663 42.059 -0.078 0.000 0.933 26 L HN 0.327 nan 8.230 nan 0.000 0.449 27 L N -0.440 120.882 121.223 0.165 0.000 2.044 27 L HA -0.037 4.303 4.340 0.000 0.000 0.205 27 L C 2.674 179.628 176.870 0.140 0.000 1.075 27 L CA 1.285 56.222 54.840 0.161 0.000 0.747 27 L CB -1.157 40.971 42.059 0.115 0.000 0.903 27 L HN 0.268 nan 8.230 nan 0.000 0.435 28 G N 0.369 109.233 108.800 0.108 0.000 2.499 28 G HA2 -0.205 3.755 3.960 0.000 0.000 0.221 28 G HA3 -0.205 3.755 3.960 0.000 0.000 0.221 28 G C 1.510 176.473 174.900 0.104 0.000 1.109 28 G CA 0.664 45.815 45.100 0.086 0.000 0.749 28 G HN 0.261 nan 8.290 nan 0.000 0.568 29 I N -0.053 120.605 120.570 0.146 0.000 2.130 29 I HA -0.088 4.082 4.170 0.000 0.000 0.234 29 I C 2.544 178.784 176.117 0.204 0.000 1.067 29 I CA 1.240 62.661 61.300 0.202 0.000 1.339 29 I CB -0.493 37.698 38.000 0.320 0.000 1.073 29 I HN 0.179 nan 8.210 nan 0.000 0.405 30 E N 1.041 121.399 120.200 0.262 0.000 2.233 30 E HA -0.327 4.023 4.350 0.000 0.000 0.199 30 E C 1.935 178.579 176.600 0.074 0.000 1.004 30 E CA 1.768 58.239 56.400 0.117 0.000 0.819 30 E CB 0.059 29.808 29.700 0.081 0.000 0.738 30 E HN 0.365 nan 8.360 nan 0.000 0.478 31 E N 0.854 121.107 120.200 0.087 0.000 2.072 31 E HA -0.153 4.197 4.350 0.000 0.000 0.190 31 E C 1.616 178.248 176.600 0.053 0.000 0.982 31 E CA 1.234 57.670 56.400 0.060 0.000 0.803 31 E CB -0.022 29.714 29.700 0.060 0.000 0.755 31 E HN 0.197 nan 8.360 nan 0.000 0.453 32 E N -0.623 119.617 120.200 0.066 0.000 2.511 32 E HA 0.023 4.373 4.350 0.000 0.000 0.196 32 E C 0.834 177.465 176.600 0.051 0.000 1.066 32 E CA 0.745 57.181 56.400 0.059 0.000 0.871 32 E CB 0.202 29.947 29.700 0.074 0.000 0.863 32 E HN 0.459 nan 8.360 nan 0.000 0.520 33 G N 1.298 110.127 108.800 0.048 0.000 2.141 33 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 33 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 33 G C 0.182 175.097 174.900 0.025 0.000 0.982 33 G CA -0.103 45.012 45.100 0.026 0.000 0.662 33 G HN 0.136 nan 8.290 nan 0.000 0.527 34 I N 1.987 122.589 120.570 0.054 0.000 2.385 34 I HA 0.403 4.573 4.170 0.000 0.000 0.294 34 I C -1.659 174.489 176.117 0.051 0.000 0.988 34 I CA -3.395 57.940 61.300 0.058 0.000 1.265 34 I CB 0.796 38.849 38.000 0.089 0.000 1.388 34 I HN -0.082 nan 8.210 nan 0.000 0.480 35 P HA 0.386 nan 4.420 nan 0.000 0.278 35 P C -1.062 176.271 177.300 0.054 0.000 1.238 35 P CA 0.008 63.066 63.100 -0.070 0.000 0.794 35 P CB 0.696 32.355 31.700 -0.068 0.000 0.955 36 F N -0.360 119.595 119.950 0.008 0.000 2.643 36 F HA 0.804 5.331 4.527 0.000 0.000 0.314 36 F C -0.762 175.042 175.800 0.006 0.000 1.096 36 F CA -1.330 56.674 58.000 0.007 0.000 0.953 36 F CB 1.619 40.625 39.000 0.009 0.000 1.345 36 F HN -0.019 nan 8.300 nan 0.000 0.468 37 R N 1.738 122.486 120.500 0.413 0.000 2.795 37 R HA 0.642 4.982 4.340 0.000 0.000 0.275 37 R C -1.607 174.809 176.300 0.192 0.000 0.981 37 R CA -0.984 55.271 56.100 0.258 0.000 0.917 37 R CB 2.508 32.880 30.300 0.120 0.000 1.202 37 R HN 0.803 nan 8.270 nan 0.000 0.469 38 L N 1.528 122.829 121.223 0.129 0.000 2.325 38 L HA 0.502 4.842 4.340 0.000 0.000 0.278 38 L C -0.236 176.605 176.870 -0.049 0.000 1.023 38 L CA -0.822 54.014 54.840 -0.007 0.000 0.811 38 L CB 1.802 43.831 42.059 -0.050 0.000 1.249 38 L HN 0.400 nan 8.230 nan 0.000 0.431 39 Q N 1.270 120.999 119.800 -0.118 0.000 2.290 39 Q HA 0.346 4.686 4.340 0.000 0.000 0.269 39 Q C -1.424 174.450 176.000 -0.210 0.000 1.016 39 Q CA -0.551 55.187 55.803 -0.108 0.000 0.754 39 Q CB 1.316 30.038 28.738 -0.026 0.000 1.247 39 Q HN 0.493 nan 8.270 nan 0.000 0.451 40 H N 2.598 121.589 119.070 -0.132 0.000 2.668 40 H HA 0.338 4.894 4.556 0.000 0.000 0.303 40 H C -0.625 174.549 175.328 -0.257 0.000 1.074 40 H CA -0.148 55.842 56.048 -0.096 0.000 1.406 40 H CB 0.607 30.345 29.762 -0.041 0.000 1.442 40 H HN 0.442 nan 8.280 nan 0.000 0.482 41 H N 4.741 123.894 119.070 0.139 0.000 2.469 41 H HA 0.080 4.636 4.556 0.000 0.000 0.342 41 H C -1.542 173.844 175.328 0.098 0.000 1.115 41 H CA -2.203 53.904 56.048 0.099 0.000 1.204 41 H CB 2.091 31.892 29.762 0.066 0.000 1.492 41 H HN 0.597 nan 8.280 nan 0.000 0.499 42 P HA -0.141 nan 4.420 nan 0.000 0.213 42 P C 0.189 177.565 177.300 0.126 0.000 1.176 42 P CA 1.252 64.427 63.100 0.125 0.000 0.919 42 P CB 0.692 32.452 31.700 0.099 0.000 0.791 43 A N -1.670 121.224 122.820 0.124 0.000 2.564 43 A HA 0.760 5.080 4.320 0.000 0.000 0.288 43 A C -0.416 177.216 177.584 0.080 0.000 1.164 43 A CA -0.094 52.002 52.037 0.099 0.000 0.712 43 A CB 1.572 20.614 19.000 0.071 0.000 1.303 43 A HN 0.444 nan 8.150 nan 0.000 0.418 44 G N -0.660 108.173 108.800 0.055 0.000 2.338 44 G HA2 0.462 4.422 3.960 0.000 0.000 0.295 44 G HA3 0.462 4.422 3.960 0.000 0.000 0.295 44 G C -1.709 173.206 174.900 0.025 0.000 1.461 44 G CA -0.587 44.524 45.100 0.018 0.000 0.817 44 G HN 0.673 nan 8.290 nan 0.000 0.556 45 E N 0.536 120.743 120.200 0.012 0.000 2.257 45 E HA 0.323 4.673 4.350 0.000 0.000 0.278 45 E C 1.618 178.234 176.600 0.028 0.000 1.049 45 E CA -0.233 56.179 56.400 0.019 0.000 0.876 45 E CB 1.484 31.191 29.700 0.012 0.000 1.035 45 E HN 0.213 nan 8.360 nan 0.000 0.419 46 V N 5.266 125.202 119.914 0.036 0.000 2.219 46 V HA -0.305 3.815 4.120 0.000 0.000 0.248 46 V C 2.284 178.406 176.094 0.048 0.000 1.053 46 V CA 2.009 64.333 62.300 0.040 0.000 1.009 46 V CB -0.620 31.227 31.823 0.040 0.000 0.636 46 V HN 0.608 nan 8.190 nan 0.000 0.445 47 V N 0.618 120.562 119.914 0.050 0.000 2.307 47 V HA -0.267 3.853 4.120 0.000 0.000 0.245 47 V C 2.451 178.645 176.094 0.167 0.000 1.045 47 V CA 2.257 64.611 62.300 0.090 0.000 1.024 47 V CB -0.818 31.031 31.823 0.044 0.000 0.651 47 V HN 0.735 nan 8.190 nan 0.000 0.449 48 D N 0.280 120.743 120.400 0.104 0.000 2.123 48 D HA -0.178 4.462 4.640 0.000 0.000 0.196 48 D C 2.167 178.566 176.300 0.165 0.000 0.992 48 D CA 1.953 56.030 54.000 0.128 0.000 0.833 48 D CB 0.098 40.936 40.800 0.063 0.000 0.954 48 D HN 0.443 nan 8.370 nan 0.000 0.455 49 S N 0.468 116.221 115.700 0.088 0.000 2.353 49 S HA -0.163 4.307 4.470 0.000 0.000 0.222 49 S C 2.270 176.915 174.600 0.074 0.000 1.035 49 S CA 1.542 59.766 58.200 0.041 0.000 1.025 49 S CB -0.575 62.625 63.200 0.000 0.000 0.902 49 S HN 0.522 nan 8.310 nan 0.000 0.440 50 A N 0.459 123.348 122.820 0.115 0.000 1.927 50 A HA -0.226 4.094 4.320 0.000 0.000 0.220 50 A C 1.859 179.543 177.584 0.168 0.000 1.185 50 A CA 1.925 54.045 52.037 0.137 0.000 0.639 50 A CB -1.118 17.986 19.000 0.173 0.000 0.820 50 A HN 0.721 nan 8.150 nan 0.000 0.451 51 W N 0.486 121.769 121.300 -0.029 0.000 2.378 51 W HA -0.150 4.510 4.660 0.000 0.000 0.313 51 W C 2.430 178.822 176.519 -0.211 0.000 1.197 51 W CA 1.922 59.048 57.345 -0.365 0.000 1.304 51 W CB -0.290 28.852 29.460 -0.529 0.000 1.148 51 W HN 0.380 nan 8.180 nan 0.000 0.494 52 Q N 0.151 119.934 119.800 -0.028 0.000 2.197 52 Q HA -0.218 4.122 4.340 0.000 0.000 0.207 52 Q C 2.246 178.124 176.000 -0.203 0.000 0.984 52 Q CA 1.871 57.566 55.803 -0.180 0.000 0.869 52 Q CB -1.063 27.659 28.738 -0.027 0.000 0.906 52 Q HN 0.451 nan 8.270 nan 0.000 0.426 53 A N 1.364 124.116 122.820 -0.114 0.000 1.858 53 A HA -0.096 4.224 4.320 0.000 0.000 0.216 53 A C 2.421 179.925 177.584 -0.132 0.000 1.190 53 A CA 1.892 53.881 52.037 -0.080 0.000 0.617 53 A CB -0.856 18.130 19.000 -0.023 0.000 0.827 53 A HN 0.387 nan 8.150 nan 0.000 0.443 54 A N -0.350 122.367 122.820 -0.171 0.000 1.917 54 A HA -0.238 4.082 4.320 0.000 0.000 0.219 54 A C 2.241 179.640 177.584 -0.308 0.000 1.182 54 A CA 1.785 53.707 52.037 -0.191 0.000 0.633 54 A CB -0.550 18.330 19.000 -0.201 0.000 0.819 54 A HN 0.550 nan 8.150 nan 0.000 0.448 55 R N -0.113 120.085 120.500 -0.503 0.000 2.120 55 R HA -0.111 4.230 4.340 0.000 0.000 0.234 55 R C 2.476 178.607 176.300 -0.281 0.000 1.123 55 R CA 1.614 57.410 56.100 -0.508 0.000 0.975 55 R CB -0.266 29.621 30.300 -0.688 0.000 0.866 55 R HN 0.768 nan 8.270 nan 0.000 0.446 56 S N -0.627 114.953 115.700 -0.201 0.000 2.458 56 S HA 0.006 4.476 4.470 0.000 0.000 0.223 56 S C 1.086 175.640 174.600 -0.077 0.000 1.019 56 S CA -0.178 57.952 58.200 -0.116 0.000 0.937 56 S CB 0.232 63.386 63.200 -0.076 0.000 0.788 56 S HN 0.049 nan 8.310 nan 0.000 0.511 57 S N 3.513 119.169 115.700 -0.072 0.000 2.505 57 S HA 0.300 4.770 4.470 0.000 0.000 0.276 57 S C -1.420 173.163 174.600 -0.027 0.000 1.274 57 S CA -1.549 56.633 58.200 -0.030 0.000 1.053 57 S CB 0.956 64.152 63.200 -0.007 0.000 0.919 57 S HN 0.204 nan 8.310 nan 0.000 0.490 58 P HA -0.042 nan 4.420 nan 0.000 0.225 58 P C 0.931 178.237 177.300 0.010 0.000 1.148 58 P CA 0.793 63.887 63.100 -0.009 0.000 0.779 58 P CB 0.043 31.740 31.700 -0.005 0.000 0.780 59 L N -1.535 119.704 121.223 0.027 0.000 2.599 59 L HA 0.048 4.389 4.340 0.000 0.000 0.230 59 L C 0.979 177.915 176.870 0.110 0.000 1.141 59 L CA 0.136 55.011 54.840 0.057 0.000 0.877 59 L CB -0.653 41.438 42.059 0.054 0.000 1.009 59 L HN -0.196 nan 8.230 nan 0.000 0.447 60 L N -2.589 118.675 121.223 0.067 0.000 5.279 60 L HA -0.236 4.104 4.340 0.000 0.000 0.428 60 L C 0.318 177.291 176.870 0.172 0.000 0.974 60 L CA 0.790 55.671 54.840 0.067 0.000 1.338 60 L CB -1.764 40.370 42.059 0.124 0.000 1.740 60 L HN -0.056 nan 8.230 nan 0.000 0.657 61 V N -0.142 119.874 119.914 0.170 0.000 2.432 61 V HA 0.740 4.860 4.120 0.000 0.000 0.275 61 V C 0.988 177.119 176.094 0.063 0.000 1.043 61 V CA 0.330 62.717 62.300 0.146 0.000 0.925 61 V CB 1.226 33.097 31.823 0.080 0.000 0.985 61 V HN 0.336 nan 8.190 nan 0.000 0.466 62 G N 4.731 113.564 108.800 0.054 0.000 2.563 62 G HA2 0.803 4.763 3.960 0.000 0.000 0.302 62 G HA3 0.803 4.763 3.960 0.000 0.000 0.302 62 G C -1.307 173.606 174.900 0.020 0.000 1.301 62 G CA -0.574 44.535 45.100 0.014 0.000 0.965 62 G HN 0.554 nan 8.290 nan 0.000 0.480 63 I N 0.467 121.026 120.570 -0.018 0.000 2.647 63 I HA 0.678 4.848 4.170 0.000 0.000 0.295 63 I C -0.079 176.002 176.117 -0.061 0.000 1.078 63 I CA -0.966 60.299 61.300 -0.058 0.000 1.048 63 I CB 2.337 40.259 38.000 -0.131 0.000 1.239 63 I HN 0.691 nan 8.210 nan 0.000 0.421 64 A N 4.403 127.181 122.820 -0.070 0.000 2.498 64 A HA 0.914 5.234 4.320 0.000 0.000 0.298 64 A C -1.168 176.338 177.584 -0.131 0.000 1.075 64 A CA -0.538 51.462 52.037 -0.062 0.000 0.714 64 A CB 1.832 20.834 19.000 0.002 0.000 1.299 64 A HN 0.923 nan 8.150 nan 0.000 0.407 65 C N 0.979 120.223 119.300 -0.094 0.000 2.931 65 C HA 0.823 5.283 4.460 0.000 0.000 0.370 65 C C -0.803 174.294 174.990 0.177 0.000 1.071 65 C CA -0.656 58.289 59.018 -0.122 0.000 1.266 65 C CB 0.665 28.061 27.740 -0.573 0.000 1.691 65 C HN 1.100 nan 8.230 nan 0.000 0.511 66 D N 1.542 122.111 120.400 0.282 0.000 2.668 66 D HA 0.446 5.086 4.640 0.000 0.000 0.249 66 D C 0.788 177.375 176.300 0.478 0.000 1.150 66 D CA -0.845 53.363 54.000 0.347 0.000 1.090 66 D CB 0.560 41.503 40.800 0.237 0.000 1.244 66 D HN 0.513 nan 8.370 nan 0.000 0.636 67 R N -1.400 119.270 120.500 0.283 0.000 2.316 67 R HA 0.100 4.440 4.340 0.000 0.000 0.202 67 R C 1.478 177.732 176.300 -0.077 0.000 1.029 67 R CA 0.828 56.951 56.100 0.038 0.000 1.018 67 R CB -0.178 30.081 30.300 -0.069 0.000 0.888 67 R HN 0.455 nan 8.270 nan 0.000 0.471 68 H N -0.909 118.280 119.070 0.198 0.000 2.393 68 H HA 0.242 4.798 4.556 0.000 0.000 0.301 68 H C 0.871 176.445 175.328 0.410 0.000 1.019 68 H CA 0.734 56.916 56.048 0.222 0.000 1.311 68 H CB 0.554 30.416 29.762 0.167 0.000 1.475 68 H HN 0.092 nan 8.280 nan 0.000 0.572 69 M N 0.631 120.547 119.600 0.527 0.000 2.569 69 M HA 0.435 4.915 4.480 0.000 0.000 0.279 69 M C -1.881 174.426 176.300 0.012 0.000 1.253 69 M CA -0.930 54.571 55.300 0.336 0.000 0.867 69 M CB 3.462 36.159 32.600 0.162 0.000 1.727 69 M HN 0.097 nan 8.290 nan 0.000 0.467 70 L N 1.143 122.095 121.223 -0.451 0.000 2.303 70 L HA 1.009 5.349 4.340 0.000 0.000 0.266 70 L C -1.707 174.969 176.870 -0.323 0.000 1.011 70 L CA -0.938 53.578 54.840 -0.540 0.000 0.818 70 L CB 2.286 43.695 42.059 -1.082 0.000 1.326 70 L HN 0.661 nan 8.230 nan 0.000 0.435 71 V N 1.744 121.521 119.914 -0.228 0.000 2.686 71 V HA 0.380 4.500 4.120 0.000 0.000 0.306 71 V C -0.120 175.911 176.094 -0.107 0.000 1.065 71 V CA -0.604 61.610 62.300 -0.143 0.000 0.894 71 V CB 2.049 33.813 31.823 -0.098 0.000 1.004 71 V HN 0.625 nan 8.190 nan 0.000 0.424 72 V N 4.474 124.336 119.914 -0.087 0.000 2.488 72 V HA 0.436 4.556 4.120 0.000 0.000 0.277 72 V C -0.080 175.979 176.094 -0.058 0.000 1.046 72 V CA -0.131 62.130 62.300 -0.065 0.000 0.986 72 V CB 0.799 32.581 31.823 -0.069 0.000 0.989 72 V HN 0.860 nan 8.190 nan 0.000 0.475 73 H N 3.113 122.172 119.070 -0.018 0.000 2.855 73 H HA 0.562 5.118 4.556 0.000 0.000 0.363 73 H C -1.765 173.649 175.328 0.144 0.000 1.185 73 H CA -1.014 55.076 56.048 0.070 0.000 1.174 73 H CB 2.036 31.890 29.762 0.152 0.000 1.857 73 H HN 0.661 nan 8.280 nan 0.000 0.565 74 Y N 1.751 122.298 120.300 0.412 0.000 2.457 74 Y HA 0.147 4.698 4.550 0.000 0.000 0.343 74 Y C 1.215 177.146 175.900 0.052 0.000 0.994 74 Y CA -0.637 57.541 58.100 0.130 0.000 1.031 74 Y CB 1.611 40.131 38.460 0.099 0.000 1.246 74 Y HN 0.658 nan 8.280 nan 0.000 0.449 75 K N 2.386 122.529 120.400 -0.429 0.000 2.074 75 K HA -0.208 4.112 4.320 0.000 0.000 0.209 75 K C 0.467 176.867 176.600 -0.333 0.000 1.048 75 K CA 2.166 58.117 56.287 -0.559 0.000 0.926 75 K CB 0.030 32.216 32.500 -0.524 0.000 0.713 75 K HN 0.657 nan 8.250 nan 0.000 0.444 76 N N 0.457 118.838 118.700 -0.532 0.000 2.461 76 N HA 0.072 4.812 4.740 0.000 0.000 0.188 76 N C 0.067 175.574 175.510 -0.005 0.000 1.134 76 N CA 0.243 53.139 53.050 -0.255 0.000 0.878 76 N CB 0.066 38.341 38.487 -0.353 0.000 0.972 76 N HN 0.141 nan 8.380 nan 0.000 0.456 77 L N 1.498 122.799 121.223 0.131 0.000 2.456 77 L HA 0.284 4.624 4.340 0.000 0.000 0.257 77 L C -1.846 175.164 176.870 0.234 0.000 1.162 77 L CA -1.654 53.333 54.840 0.245 0.000 0.808 77 L CB 0.438 42.730 42.059 0.389 0.000 1.136 77 L HN -0.058 nan 8.230 nan 0.000 0.466 78 P HA 0.073 nan 4.420 nan 0.000 0.282 78 P C -0.102 177.055 177.300 -0.239 0.000 1.262 78 P CA -0.265 62.796 63.100 -0.066 0.000 0.773 78 P CB 1.421 33.091 31.700 -0.051 0.000 0.879 79 A N 3.995 126.341 122.820 -0.789 0.000 1.958 79 A HA -0.202 4.118 4.320 0.000 0.000 0.221 79 A C 2.063 179.391 177.584 -0.428 0.000 1.178 79 A CA 2.149 53.346 52.037 -1.400 0.000 0.642 79 A CB -1.550 16.265 19.000 -1.975 0.000 0.816 79 A HN 0.581 nan 8.150 nan 0.000 0.453 80 S N -0.884 114.637 115.700 -0.299 0.000 2.507 80 S HA 0.320 4.790 4.470 0.000 0.000 0.235 80 S C 0.763 175.311 174.600 -0.087 0.000 0.988 80 S CA 0.676 58.784 58.200 -0.153 0.000 0.944 80 S CB -0.161 62.957 63.200 -0.137 0.000 0.762 80 S HN 0.980 nan 8.310 nan 0.000 0.526 81 A N 2.422 125.205 122.820 -0.062 0.000 2.815 81 A HA 0.568 4.889 4.320 0.000 0.000 0.318 81 A C -2.822 174.662 177.584 -0.168 0.000 1.186 81 A CA -1.507 50.481 52.037 -0.082 0.000 0.754 81 A CB 0.915 19.888 19.000 -0.046 0.000 1.151 81 A HN 0.094 nan 8.150 nan 0.000 0.452 82 P HA 0.267 nan 4.420 nan 0.000 0.277 82 P C 0.822 177.882 177.300 -0.399 0.000 1.271 82 P CA -0.463 62.076 63.100 -0.934 0.000 0.795 82 P CB 1.181 32.287 31.700 -0.990 0.000 1.101 83 L N 0.045 121.038 121.223 -0.384 0.000 2.062 83 L HA 0.245 4.585 4.340 0.000 0.000 0.202 83 L C 0.392 177.043 176.870 -0.365 0.000 1.079 83 L CA 1.822 56.403 54.840 -0.432 0.000 0.755 83 L CB -0.577 41.084 42.059 -0.664 0.000 0.913 83 L HN 0.135 nan 8.230 nan 0.000 0.445 84 F N -0.663 119.171 119.950 -0.192 0.000 2.508 84 F HA 0.545 5.072 4.527 0.000 0.000 0.325 84 F C 0.195 175.879 175.800 -0.193 0.000 1.090 84 F CA -1.237 56.639 58.000 -0.207 0.000 0.945 84 F CB 1.339 40.183 39.000 -0.261 0.000 1.156 84 F HN -0.304 nan 8.300 nan 0.000 0.463 85 T N 3.630 118.207 114.554 0.039 0.000 2.812 85 T HA 0.593 4.943 4.350 0.000 0.000 0.282 85 T C -1.556 173.082 174.700 -0.104 0.000 0.990 85 T CA -0.412 61.656 62.100 -0.053 0.000 0.960 85 T CB 0.784 69.627 68.868 -0.042 0.000 0.948 85 T HN 0.454 nan 8.240 nan 0.000 0.438 86 L N 5.854 126.980 121.223 -0.163 0.000 2.298 86 L HA 0.635 4.975 4.340 0.000 0.000 0.284 86 L C -0.574 176.215 176.870 -0.134 0.000 1.013 86 L CA -0.592 54.118 54.840 -0.215 0.000 0.824 86 L CB 1.162 43.011 42.059 -0.350 0.000 1.221 86 L HN 0.531 nan 8.230 nan 0.000 0.418 87 M N 4.798 124.309 119.600 -0.147 0.000 2.188 87 M HA 0.134 4.614 4.480 0.000 0.000 0.354 87 M C 1.491 177.690 176.300 -0.168 0.000 1.342 87 M CA 0.188 55.389 55.300 -0.164 0.000 1.117 87 M CB 0.591 32.945 32.600 -0.410 0.000 1.670 87 M HN 0.791 nan 8.290 nan 0.000 0.466 88 H N 5.474 124.609 119.070 0.108 0.000 2.252 88 H HA -0.272 4.284 4.556 0.000 0.000 0.292 88 H C 1.329 176.754 175.328 0.162 0.000 1.082 88 H CA 3.111 59.327 56.048 0.279 0.000 1.229 88 H CB -0.357 29.488 29.762 0.138 0.000 1.353 88 H HN 0.857 nan 8.280 nan 0.000 0.488 89 H N 1.056 119.735 119.070 -0.652 0.000 2.437 89 H HA -0.147 4.409 4.556 0.000 0.000 0.296 89 H C 0.662 175.851 175.328 -0.231 0.000 1.121 89 H CA 0.979 56.645 56.048 -0.636 0.000 1.255 89 H CB -0.863 28.759 29.762 -0.233 0.000 1.366 89 H HN 0.544 nan 8.280 nan 0.000 0.512 90 Q N 2.792 122.454 119.800 -0.231 0.000 2.432 90 Q HA 0.022 4.362 4.340 0.000 0.000 0.264 90 Q C 0.121 176.164 176.000 0.072 0.000 1.035 90 Q CA -0.229 55.553 55.803 -0.035 0.000 0.908 90 Q CB 0.586 29.274 28.738 -0.084 0.000 1.280 90 Q HN 0.546 nan 8.270 nan 0.000 0.455 91 D N 1.094 121.524 120.400 0.050 0.000 2.335 91 D HA -0.114 4.526 4.640 0.000 0.000 0.236 91 D C 0.839 177.192 176.300 0.087 0.000 1.297 91 D CA 0.393 54.412 54.000 0.031 0.000 0.906 91 D CB 0.396 41.204 40.800 0.014 0.000 1.164 91 D HN 0.636 nan 8.370 nan 0.000 0.469 92 S N -0.322 115.376 115.700 -0.003 0.000 2.370 92 S HA -0.350 4.120 4.470 0.000 0.000 0.226 92 S C 1.788 176.445 174.600 0.094 0.000 1.033 92 S CA 1.552 59.755 58.200 0.005 0.000 1.011 92 S CB -0.531 62.651 63.200 -0.030 0.000 0.852 92 S HN 0.539 nan 8.310 nan 0.000 0.457 93 Q N 2.526 122.358 119.800 0.054 0.000 1.998 93 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 93 Q C 2.303 178.329 176.000 0.043 0.000 1.002 93 Q CA 2.516 58.342 55.803 0.039 0.000 0.858 93 Q CB -1.322 27.426 28.738 0.017 0.000 0.932 93 Q HN 0.693 nan 8.270 nan 0.000 0.416 94 A N -0.495 122.350 122.820 0.042 0.000 2.131 94 A HA -0.216 4.104 4.320 0.000 0.000 0.220 94 A C 1.912 179.482 177.584 -0.023 0.000 1.158 94 A CA 1.607 53.635 52.037 -0.016 0.000 0.665 94 A CB -0.779 18.198 19.000 -0.037 0.000 0.795 94 A HN 0.595 nan 8.150 nan 0.000 0.460 95 H N -1.430 117.633 119.070 -0.013 0.000 2.343 95 H HA -0.031 4.525 4.556 0.000 0.000 0.303 95 H C 2.435 177.768 175.328 0.009 0.000 1.068 95 H CA 1.662 57.727 56.048 0.028 0.000 1.359 95 H CB 0.108 29.922 29.762 0.087 0.000 1.402 95 H HN 0.485 nan 8.280 nan 0.000 0.515 96 R N 1.210 121.792 120.500 0.136 0.000 2.075 96 R HA -0.098 4.242 4.340 0.000 0.000 0.232 96 R C 1.907 178.220 176.300 0.022 0.000 1.126 96 R CA 1.371 57.517 56.100 0.077 0.000 0.963 96 R CB -0.027 30.312 30.300 0.064 0.000 0.858 96 R HN 0.237 nan 8.270 nan 0.000 0.435 97 N N -0.360 118.332 118.700 -0.013 0.000 2.039 97 N HA -0.137 4.603 4.740 0.000 0.000 0.193 97 N C 1.593 177.033 175.510 -0.116 0.000 1.044 97 N CA 2.164 55.178 53.050 -0.060 0.000 0.847 97 N CB -1.018 37.414 38.487 -0.091 0.000 1.030 97 N HN 0.180 nan 8.380 nan 0.000 0.422 98 T N 0.359 114.809 114.554 -0.174 0.000 2.653 98 T HA -0.229 4.122 4.350 0.000 0.000 0.267 98 T C 1.855 176.498 174.700 -0.095 0.000 1.037 98 T CA 1.897 63.875 62.100 -0.203 0.000 1.159 98 T CB -1.010 67.731 68.868 -0.211 0.000 0.859 98 T HN 0.511 nan 8.240 nan 0.000 0.449 99 G N 1.246 110.016 108.800 -0.049 0.000 2.433 99 G HA2 -0.253 3.708 3.960 0.000 0.000 0.216 99 G HA3 -0.253 3.708 3.960 0.000 0.000 0.216 99 G C 1.406 176.322 174.900 0.028 0.000 1.186 99 G CA 1.172 46.267 45.100 -0.008 0.000 0.779 99 G HN 0.613 nan 8.290 nan 0.000 0.543 100 N N 1.114 119.833 118.700 0.032 0.000 2.002 100 N HA -0.190 4.550 4.740 0.000 0.000 0.199 100 N C 2.045 177.611 175.510 0.092 0.000 1.060 100 N CA 1.461 54.548 53.050 0.061 0.000 0.867 100 N CB -0.297 38.220 38.487 0.050 0.000 1.069 100 N HN 0.117 nan 8.380 nan 0.000 0.430 101 N N 0.875 119.612 118.700 0.062 0.000 2.132 101 N HA -0.186 4.554 4.740 0.000 0.000 0.191 101 N C 1.527 177.155 175.510 0.197 0.000 1.015 101 N CA 1.280 54.409 53.050 0.132 0.000 0.864 101 N CB -0.614 37.723 38.487 -0.250 0.000 1.006 101 N HN 0.330 nan 8.380 nan 0.000 0.430 102 A N 0.022 122.908 122.820 0.110 0.000 2.024 102 A HA 0.072 4.392 4.320 0.000 0.000 0.220 102 A C 2.151 179.798 177.584 0.104 0.000 1.164 102 A CA 1.973 54.063 52.037 0.088 0.000 0.643 102 A CB -0.345 18.670 19.000 0.025 0.000 0.806 102 A HN 0.372 nan 8.150 nan 0.000 0.451 103 A N -1.358 121.539 122.820 0.128 0.000 2.127 103 A HA 0.217 4.537 4.320 0.000 0.000 0.204 103 A C 1.973 179.637 177.584 0.133 0.000 1.243 103 A CA 0.415 52.522 52.037 0.118 0.000 0.887 103 A CB -0.119 18.948 19.000 0.112 0.000 0.933 103 A HN 0.400 nan 8.150 nan 0.000 0.479 104 R N -0.511 120.103 120.500 0.190 0.000 2.139 104 R HA -0.166 4.174 4.340 0.000 0.000 0.243 104 R C 1.956 178.367 176.300 0.185 0.000 1.145 104 R CA 1.550 57.768 56.100 0.197 0.000 0.976 104 R CB -0.540 29.944 30.300 0.308 0.000 0.866 104 R HN 0.494 nan 8.270 nan 0.000 0.449 105 L N 0.536 121.971 121.223 0.354 0.000 2.017 105 L HA -0.141 4.199 4.340 0.000 0.000 0.208 105 L C 2.072 178.945 176.870 0.005 0.000 1.073 105 L CA 1.505 56.472 54.840 0.212 0.000 0.745 105 L CB -0.291 41.898 42.059 0.216 0.000 0.894 105 L HN -0.115 nan 8.230 nan 0.000 0.432 106 V N -0.313 119.618 119.914 0.029 0.000 2.688 106 V HA -0.267 3.853 4.120 0.000 0.000 0.256 106 V C 2.034 178.130 176.094 0.003 0.000 1.084 106 V CA 1.923 64.228 62.300 0.009 0.000 1.103 106 V CB -0.766 31.081 31.823 0.039 0.000 0.688 106 V HN 0.501 nan 8.190 nan 0.000 0.480 107 K N -0.713 119.690 120.400 0.003 0.000 2.402 107 K HA 0.334 4.654 4.320 0.000 0.000 0.204 107 K C 1.165 177.744 176.600 -0.034 0.000 1.056 107 K CA 0.511 56.795 56.287 -0.006 0.000 1.069 107 K CB 0.973 33.479 32.500 0.011 0.000 0.888 107 K HN 0.400 nan 8.250 nan 0.000 0.546 108 G N 3.473 112.233 108.800 -0.068 0.000 2.366 108 G HA2 -0.252 3.708 3.960 0.000 0.000 0.299 108 G HA3 -0.252 3.708 3.960 0.000 0.000 0.299 108 G C 0.104 174.937 174.900 -0.112 0.000 1.020 108 G CA 0.601 45.635 45.100 -0.111 0.000 1.026 108 G HN 0.479 nan 8.290 nan 0.000 0.512 109 I N -2.903 117.597 120.570 -0.118 0.000 2.648 109 I HA 0.737 4.907 4.170 0.000 0.000 0.304 109 I C -2.023 173.974 176.117 -0.200 0.000 1.009 109 I CA -3.281 57.954 61.300 -0.108 0.000 1.114 109 I CB 1.664 39.638 38.000 -0.042 0.000 1.293 109 I HN -0.141 nan 8.210 nan 0.000 0.449 110 P HA 0.149 nan 4.420 nan 0.000 0.269 110 P C -0.952 176.286 177.300 -0.103 0.000 1.217 110 P CA 0.262 63.230 63.100 -0.220 0.000 0.783 110 P CB 0.264 31.906 31.700 -0.096 0.000 0.898 111 F N 0.447 120.417 119.950 0.034 0.000 2.418 111 F HA 0.277 4.804 4.527 0.000 0.000 0.341 111 F C 1.731 177.523 175.800 -0.013 0.000 1.120 111 F CA -0.575 57.443 58.000 0.029 0.000 1.232 111 F CB 0.737 39.779 39.000 0.070 0.000 1.175 111 F HN 0.186 nan 8.300 nan 0.000 0.569 112 R N 1.771 122.388 120.500 0.195 0.000 2.546 112 R HA 0.230 4.570 4.340 0.000 0.000 0.266 112 R C -0.732 175.557 176.300 -0.018 0.000 1.086 112 R CA -0.175 55.962 56.100 0.061 0.000 1.160 112 R CB 0.758 31.081 30.300 0.038 0.000 1.138 112 R HN 0.823 nan 8.270 nan 0.000 0.567 113 D N 0.000 120.384 120.400 -0.026 0.000 6.856 113 D HA 0.000 4.640 4.640 0.000 0.000 0.175 113 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 113 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683