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 1o13_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIAIPVSENR GKDSPISEHF GRAPYFAFVK VKNNAIADIS VEENPLAQDH DATA SEQUENCE VHGAVPNFVK EKGAELVIVR GIGRRAIAAF EAXGVKVIKG ASGTVEEVVN DATA SEQUENCE QYLSGQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.139 176.117 0.037 0.000 1.063 2 I CA 0.000 61.333 61.300 0.054 0.000 1.566 2 I CB 0.000 38.042 38.000 0.069 0.000 1.214 3 I N 4.699 125.287 120.570 0.030 0.000 2.441 3 I HA 0.726 4.895 4.170 -0.000 0.000 0.295 3 I C 0.175 176.278 176.117 -0.025 0.000 0.994 3 I CA -0.521 60.753 61.300 -0.043 0.000 1.144 3 I CB 2.031 39.974 38.000 -0.095 0.000 1.314 3 I HN 0.610 nan 8.210 nan 0.000 0.445 4 A N 7.100 129.875 122.820 -0.077 0.000 2.330 4 A HA 0.908 5.228 4.320 -0.000 0.000 0.327 4 A C -0.874 176.675 177.584 -0.059 0.000 1.155 4 A CA -0.385 51.549 52.037 -0.171 0.000 0.803 4 A CB 0.771 19.660 19.000 -0.185 0.000 1.208 4 A HN 0.580 nan 8.150 nan 0.000 0.477 5 I N 3.341 123.906 120.570 -0.009 0.000 2.512 5 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 5 I C -2.490 173.701 176.117 0.125 0.000 1.069 5 I CA -1.706 59.642 61.300 0.080 0.000 1.056 5 I CB 2.681 40.682 38.000 0.002 0.000 1.229 5 I HN 0.413 nan 8.210 nan 0.000 0.429 6 P HA 0.265 nan 4.420 nan 0.000 0.276 6 P C -0.849 176.344 177.300 -0.177 0.000 1.235 6 P CA -0.170 62.739 63.100 -0.318 0.000 0.772 6 P CB 1.351 32.914 31.700 -0.227 0.000 0.871 7 V N 0.307 120.106 119.914 -0.191 0.000 2.914 7 V HA 0.538 4.658 4.120 -0.000 0.000 0.314 7 V C 1.126 177.221 176.094 0.002 0.000 1.084 7 V CA -0.481 61.784 62.300 -0.059 0.000 0.963 7 V CB 1.506 33.313 31.823 -0.026 0.000 1.025 7 V HN 0.525 nan 8.190 nan 0.000 0.432 8 S N 0.842 116.554 115.700 0.019 0.000 2.503 8 S HA 0.338 4.808 4.470 -0.000 0.000 0.217 8 S C 0.330 175.009 174.600 0.132 0.000 0.999 8 S CA 0.173 58.401 58.200 0.046 0.000 0.914 8 S CB -0.361 62.843 63.200 0.007 0.000 0.782 8 S HN 0.897 nan 8.310 nan 0.000 0.520 9 E N 0.671 120.939 120.200 0.114 0.000 2.390 9 E HA 0.341 4.691 4.350 -0.000 0.000 0.277 9 E C -1.797 174.706 176.600 -0.161 0.000 0.939 9 E CA -0.848 55.595 56.400 0.072 0.000 0.769 9 E CB 1.061 30.769 29.700 0.013 0.000 1.251 9 E HN 0.097 nan 8.360 nan 0.000 0.450 10 N N 1.931 120.397 118.700 -0.390 0.000 2.469 10 N HA 0.118 4.858 4.740 -0.000 0.000 0.239 10 N C -0.667 174.709 175.510 -0.224 0.000 1.053 10 N CA -0.054 52.698 53.050 -0.497 0.000 0.937 10 N CB 0.371 38.434 38.487 -0.706 0.000 1.163 10 N HN 0.321 nan 8.380 nan 0.000 0.509 11 R N 2.650 123.058 120.500 -0.152 0.000 2.690 11 R HA 0.289 4.629 4.340 -0.000 0.000 0.419 11 R C 0.992 177.248 176.300 -0.072 0.000 1.090 11 R CA -0.045 56.002 56.100 -0.089 0.000 1.064 11 R CB -0.183 30.082 30.300 -0.059 0.000 1.391 11 R HN 0.803 nan 8.270 nan 0.000 0.586 12 G N 2.738 111.486 108.800 -0.088 0.000 2.611 12 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.301 12 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.301 12 G C 0.922 175.799 174.900 -0.038 0.000 1.233 12 G CA 0.851 45.918 45.100 -0.055 0.000 0.993 12 G HN 0.438 nan 8.290 nan 0.000 0.553 13 K N 0.300 120.687 120.400 -0.021 0.000 2.360 13 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 13 K C 0.977 177.568 176.600 -0.015 0.000 1.046 13 K CA 2.020 58.300 56.287 -0.012 0.000 0.945 13 K CB 0.013 32.511 32.500 -0.003 0.000 0.750 13 K HN 0.413 nan 8.250 nan 0.000 0.464 14 D N 1.494 121.880 120.400 -0.023 0.000 2.342 14 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 14 D C -0.449 175.833 176.300 -0.030 0.000 1.101 14 D CA 0.100 54.087 54.000 -0.022 0.000 0.837 14 D CB 0.520 41.308 40.800 -0.020 0.000 0.938 14 D HN 0.102 nan 8.370 nan 0.000 0.508 15 S N 3.186 118.862 115.700 -0.041 0.000 2.525 15 S HA 0.123 4.593 4.470 -0.000 0.000 0.285 15 S C -2.159 172.422 174.600 -0.032 0.000 1.283 15 S CA -0.781 57.388 58.200 -0.051 0.000 1.072 15 S CB 0.894 64.049 63.200 -0.075 0.000 0.867 15 S HN 0.172 nan 8.310 nan 0.000 0.492 16 P HA 0.199 nan 4.420 nan 0.000 0.276 16 P C -0.054 177.235 177.300 -0.019 0.000 1.230 16 P CA -0.470 62.619 63.100 -0.019 0.000 0.776 16 P CB 0.561 32.252 31.700 -0.016 0.000 0.888 17 I N 2.100 122.660 120.570 -0.017 0.000 2.710 17 I HA -0.040 4.130 4.170 -0.000 0.000 0.286 17 I C 0.854 176.956 176.117 -0.024 0.000 1.181 17 I CA 0.316 61.606 61.300 -0.017 0.000 1.430 17 I CB 0.581 38.577 38.000 -0.007 0.000 1.367 17 I HN 0.345 nan 8.210 nan 0.000 0.577 18 S N 5.299 120.979 115.700 -0.033 0.000 2.576 18 S HA 0.011 4.481 4.470 -0.000 0.000 0.276 18 S C 1.113 175.687 174.600 -0.043 0.000 1.339 18 S CA -0.158 58.017 58.200 -0.042 0.000 1.039 18 S CB 1.064 64.222 63.200 -0.070 0.000 0.902 18 S HN 0.847 nan 8.310 nan 0.000 0.516 19 E N 2.492 122.637 120.200 -0.090 0.000 2.106 19 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 19 E C -0.086 176.353 176.600 -0.269 0.000 0.984 19 E CA 0.946 57.224 56.400 -0.203 0.000 0.806 19 E CB 0.038 29.556 29.700 -0.304 0.000 0.750 19 E HN 0.717 nan 8.360 nan 0.000 0.458 20 H N -1.480 117.608 119.070 0.031 0.000 2.573 20 H HA 0.092 4.648 4.556 -0.000 0.000 0.351 20 H C 0.064 175.454 175.328 0.103 0.000 1.163 20 H CA -0.442 55.648 56.048 0.070 0.000 1.205 20 H CB 1.486 31.269 29.762 0.036 0.000 1.605 20 H HN 0.083 nan 8.280 nan 0.000 0.525 21 F N 1.833 121.897 119.950 0.191 0.000 2.104 21 F HA 0.086 4.613 4.527 0.000 0.000 0.288 21 F C 2.220 178.139 175.800 0.198 0.000 1.107 21 F CA 1.569 59.685 58.000 0.193 0.000 1.208 21 F CB -0.666 38.489 39.000 0.259 0.000 1.033 21 F HN 0.643 nan 8.300 nan 0.000 0.478 22 G N 0.509 109.362 108.800 0.087 0.000 2.469 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 22 G C 1.596 176.409 174.900 -0.144 0.000 1.150 22 G CA 0.852 45.897 45.100 -0.091 0.000 0.763 22 G HN 0.395 nan 8.290 nan 0.000 0.561 23 R N 0.461 120.900 120.500 -0.101 0.000 2.359 23 R HA 0.440 4.780 4.340 -0.000 0.000 0.231 23 R C 0.979 177.172 176.300 -0.178 0.000 0.913 23 R CA 0.048 56.073 56.100 -0.125 0.000 1.075 23 R CB 0.367 30.611 30.300 -0.093 0.000 1.087 23 R HN 0.293 nan 8.270 nan 0.000 0.515 24 A N 2.895 125.557 122.820 -0.263 0.000 2.540 24 A HA 0.083 4.403 4.320 -0.000 0.000 0.239 24 A C -1.340 176.006 177.584 -0.396 0.000 1.061 24 A CA -0.908 50.927 52.037 -0.338 0.000 0.758 24 A CB 0.149 18.818 19.000 -0.552 0.000 0.991 24 A HN 0.043 nan 8.150 nan 0.000 0.502 25 P HA -0.022 nan 4.420 nan 0.000 0.225 25 P C -0.484 176.327 177.300 -0.814 0.000 1.156 25 P CA 1.376 64.138 63.100 -0.565 0.000 0.787 25 P CB 0.009 31.363 31.700 -0.576 0.000 0.802 26 Y N -2.268 117.880 120.300 -0.253 0.000 2.625 26 Y HA 0.552 5.101 4.550 -0.000 0.000 0.338 26 Y C -0.314 175.359 175.900 -0.378 0.000 1.123 26 Y CA -1.219 56.781 58.100 -0.166 0.000 1.046 26 Y CB 0.926 39.348 38.460 -0.064 0.000 1.299 26 Y HN -0.348 nan 8.280 nan 0.000 0.464 27 F N 0.824 120.877 119.950 0.172 0.000 2.540 27 F HA 0.767 5.294 4.527 -0.000 0.000 0.317 27 F C -0.125 175.563 175.800 -0.186 0.000 1.104 27 F CA -1.000 56.947 58.000 -0.088 0.000 0.913 27 F CB 1.924 40.789 39.000 -0.225 0.000 1.170 27 F HN 0.540 nan 8.300 nan 0.000 0.450 28 A N 3.615 126.387 122.820 -0.080 0.000 2.274 28 A HA 0.721 5.041 4.320 -0.000 0.000 0.309 28 A C -1.435 175.999 177.584 -0.250 0.000 1.226 28 A CA -0.308 51.689 52.037 -0.066 0.000 0.853 28 A CB -0.024 18.959 19.000 -0.028 0.000 1.146 28 A HN 0.560 nan 8.150 nan 0.000 0.518 29 F N 2.340 122.359 119.950 0.114 0.000 2.388 29 F HA 0.451 4.978 4.527 -0.000 0.000 0.358 29 F C 0.022 175.846 175.800 0.039 0.000 1.122 29 F CA -0.445 57.593 58.000 0.063 0.000 1.056 29 F CB 2.015 41.034 39.000 0.031 0.000 1.155 29 F HN 0.254 nan 8.300 nan 0.000 0.461 30 V N 4.422 124.420 119.914 0.139 0.000 2.357 30 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 30 V C -0.095 176.049 176.094 0.084 0.000 1.018 30 V CA -1.239 61.115 62.300 0.090 0.000 0.841 30 V CB 1.297 33.148 31.823 0.048 0.000 0.991 30 V HN 0.588 nan 8.190 nan 0.000 0.437 31 K N 3.459 123.904 120.400 0.075 0.000 2.205 31 K HA 0.662 4.982 4.320 -0.000 0.000 0.279 31 K C -0.857 175.774 176.600 0.052 0.000 1.027 31 K CA -0.437 55.886 56.287 0.058 0.000 0.932 31 K CB 1.902 34.430 32.500 0.047 0.000 1.032 31 K HN 0.438 nan 8.250 nan 0.000 0.466 32 V N 3.161 123.106 119.914 0.053 0.000 2.604 32 V HA 0.432 4.552 4.120 -0.000 0.000 0.305 32 V C -0.487 175.634 176.094 0.044 0.000 1.043 32 V CA -0.766 61.567 62.300 0.056 0.000 0.888 32 V CB 1.790 33.662 31.823 0.082 0.000 0.995 32 V HN 0.721 nan 8.190 nan 0.000 0.429 33 K N 3.049 123.471 120.400 0.036 0.000 2.523 33 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 33 K C -0.289 176.324 176.600 0.021 0.000 0.932 33 K CA -0.598 55.705 56.287 0.026 0.000 0.812 33 K CB 1.374 33.887 32.500 0.021 0.000 1.326 33 K HN 0.669 nan 8.250 nan 0.000 0.433 34 N N 2.475 121.185 118.700 0.016 0.000 2.725 34 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 34 N C -0.588 174.927 175.510 0.008 0.000 1.103 34 N CA 1.405 54.461 53.050 0.010 0.000 0.707 34 N CB -1.385 37.107 38.487 0.008 0.000 1.043 34 N HN 0.978 nan 8.380 nan 0.000 0.553 35 N N -1.807 116.900 118.700 0.012 0.000 2.714 35 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 35 N C -0.570 174.948 175.510 0.013 0.000 1.117 35 N CA 1.380 54.434 53.050 0.007 0.000 0.719 35 N CB -0.859 37.620 38.487 -0.014 0.000 1.081 35 N HN 0.797 nan 8.380 nan 0.000 0.557 36 A N -0.589 122.245 122.820 0.023 0.000 2.556 36 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 36 A C -0.084 177.520 177.584 0.035 0.000 1.091 36 A CA -0.714 51.339 52.037 0.025 0.000 0.704 36 A CB 1.056 20.066 19.000 0.016 0.000 1.300 36 A HN 0.208 nan 8.150 nan 0.000 0.406 37 I N 1.177 121.768 120.570 0.036 0.000 2.683 37 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 37 I C 1.283 177.419 176.117 0.031 0.000 1.175 37 I CA 0.680 62.002 61.300 0.038 0.000 1.429 37 I CB 1.412 39.433 38.000 0.034 0.000 1.371 37 I HN 0.808 nan 8.210 nan 0.000 0.569 38 A N 4.370 127.210 122.820 0.034 0.000 2.070 38 A HA 0.205 4.525 4.320 -0.000 0.000 0.202 38 A C 0.194 177.795 177.584 0.029 0.000 1.277 38 A CA 0.361 52.415 52.037 0.028 0.000 0.872 38 A CB 0.269 19.285 19.000 0.027 0.000 0.933 38 A HN 0.747 nan 8.150 nan 0.000 0.475 39 D N -1.811 118.612 120.400 0.037 0.000 2.803 39 D HA 0.533 5.173 4.640 -0.000 0.000 0.218 39 D C -1.616 174.715 176.300 0.053 0.000 1.245 39 D CA -0.257 53.767 54.000 0.040 0.000 0.821 39 D CB 1.283 42.107 40.800 0.040 0.000 1.626 39 D HN 0.073 nan 8.370 nan 0.000 0.487 40 I N 2.165 122.766 120.570 0.052 0.000 2.447 40 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 40 I C -0.780 175.383 176.117 0.077 0.000 1.023 40 I CA -0.750 60.587 61.300 0.062 0.000 1.083 40 I CB 2.024 40.047 38.000 0.038 0.000 1.245 40 I HN 0.232 nan 8.210 nan 0.000 0.434 41 S N 6.081 121.857 115.700 0.127 0.000 2.530 41 S HA 0.564 5.034 4.470 -0.000 0.000 0.322 41 S C -0.741 173.980 174.600 0.201 0.000 1.085 41 S CA -0.498 57.795 58.200 0.154 0.000 1.096 41 S CB 1.005 64.315 63.200 0.182 0.000 0.988 41 S HN 0.303 nan 8.310 nan 0.000 0.466 42 V N 5.843 125.838 119.914 0.136 0.000 2.383 42 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 42 V C 0.009 176.240 176.094 0.228 0.000 1.036 42 V CA -0.358 62.020 62.300 0.129 0.000 0.889 42 V CB 1.097 32.903 31.823 -0.029 0.000 0.985 42 V HN 0.863 nan 8.190 nan 0.000 0.459 43 E N 3.080 123.508 120.200 0.381 0.000 2.266 43 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 43 E C -0.885 176.019 176.600 0.507 0.000 0.879 43 E CA -0.829 55.844 56.400 0.455 0.000 0.762 43 E CB 2.457 32.502 29.700 0.575 0.000 1.199 43 E HN 0.676 nan 8.360 nan 0.000 0.422 44 E N 1.512 121.942 120.200 0.384 0.000 2.413 44 E HA -0.014 4.336 4.350 -0.000 0.000 0.263 44 E C -0.200 176.459 176.600 0.098 0.000 1.015 44 E CA -0.099 56.405 56.400 0.173 0.000 0.916 44 E CB 0.424 30.159 29.700 0.058 0.000 0.947 44 E HN 0.217 nan 8.360 nan 0.000 0.440 45 N N 3.867 122.515 118.700 -0.086 0.000 2.406 45 N HA 0.094 4.834 4.740 -0.000 0.000 0.251 45 N C -2.166 173.169 175.510 -0.291 0.000 1.069 45 N CA -2.163 50.787 53.050 -0.166 0.000 0.947 45 N CB 1.093 39.486 38.487 -0.157 0.000 1.111 45 N HN 0.112 nan 8.380 nan 0.000 0.497 46 P HA -0.077 nan 4.420 nan 0.000 0.219 46 P C 0.755 177.922 177.300 -0.222 0.000 1.146 46 P CA 0.777 63.708 63.100 -0.281 0.000 0.808 46 P CB 0.318 31.836 31.700 -0.304 0.000 0.779 47 L N -1.634 119.441 121.223 -0.247 0.000 2.612 47 L HA 0.192 4.531 4.340 -0.000 0.000 0.230 47 L C 1.796 178.593 176.870 -0.123 0.000 1.140 47 L CA 0.487 55.239 54.840 -0.147 0.000 0.896 47 L CB -1.885 40.106 42.059 -0.113 0.000 1.065 47 L HN -0.038 nan 8.230 nan 0.000 0.447 48 A N -1.442 121.281 122.820 -0.162 0.000 2.178 48 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 48 A C 1.243 178.753 177.584 -0.124 0.000 1.157 48 A CA 0.029 51.970 52.037 -0.161 0.000 0.780 48 A CB -0.021 18.840 19.000 -0.232 0.000 0.828 48 A HN 0.293 nan 8.150 nan 0.000 0.476 49 Q N 1.165 120.904 119.800 -0.103 0.000 2.421 49 Q HA 0.044 4.384 4.340 -0.000 0.000 0.255 49 Q C -0.461 175.517 176.000 -0.036 0.000 1.013 49 Q CA -0.021 55.742 55.803 -0.065 0.000 0.895 49 Q CB 0.394 29.102 28.738 -0.049 0.000 1.271 49 Q HN 0.446 nan 8.270 nan 0.000 0.460 50 D N 1.337 121.728 120.400 -0.015 0.000 2.425 50 D HA -0.091 4.549 4.640 -0.000 0.000 0.247 50 D C 0.099 176.456 176.300 0.094 0.000 1.147 50 D CA 0.423 54.423 54.000 0.000 0.000 0.879 50 D CB 0.323 41.144 40.800 0.036 0.000 1.179 50 D HN 0.499 nan 8.370 nan 0.000 0.456 51 H N 0.636 119.725 119.070 0.031 0.000 2.899 51 H HA -0.154 4.402 4.556 -0.000 0.000 0.282 51 H C -0.885 174.505 175.328 0.104 0.000 1.198 51 H CA 0.456 56.553 56.048 0.082 0.000 1.140 51 H CB -1.412 28.375 29.762 0.042 0.000 1.317 51 H HN 0.091 nan 8.280 nan 0.000 0.375 52 V N 1.218 121.220 119.914 0.148 0.000 2.638 52 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 52 V C 0.103 176.219 176.094 0.037 0.000 1.052 52 V CA -0.550 61.762 62.300 0.019 0.000 0.885 52 V CB 2.180 33.986 31.823 -0.028 0.000 0.999 52 V HN 0.598 nan 8.190 nan 0.000 0.424 53 H N 1.092 120.143 119.070 -0.030 0.000 2.967 53 H HA 0.857 5.413 4.556 -0.000 0.000 0.318 53 H C -0.333 174.982 175.328 -0.022 0.000 1.375 53 H CA -0.540 55.485 56.048 -0.039 0.000 1.132 53 H CB 1.638 31.375 29.762 -0.041 0.000 1.848 53 H HN 1.324 nan 8.280 nan 0.000 0.524 54 G N -0.647 108.194 108.800 0.068 0.000 2.885 54 G HA2 0.419 4.379 3.960 -0.000 0.000 0.685 54 G HA3 0.419 4.379 3.960 -0.000 0.000 0.685 54 G C 0.315 175.226 174.900 0.018 0.000 1.216 54 G CA 0.281 45.404 45.100 0.038 0.000 0.790 54 G HN 2.150 nan 8.290 nan 0.000 0.631 55 A N 0.089 122.929 122.820 0.033 0.000 2.822 55 A HA -0.011 4.309 4.320 -0.000 0.000 0.287 55 A C 1.935 179.556 177.584 0.062 0.000 1.479 55 A CA 1.843 53.897 52.037 0.027 0.000 0.779 55 A CB -1.897 17.114 19.000 0.019 0.000 1.022 55 A HN 2.208 nan 8.150 nan 0.000 0.532 56 V N -0.742 119.224 119.914 0.088 0.000 2.427 56 V HA -0.161 3.958 4.120 -0.000 0.000 0.248 56 V C 0.272 176.477 176.094 0.185 0.000 1.051 56 V CA 2.403 64.783 62.300 0.134 0.000 1.048 56 V CB -1.017 30.853 31.823 0.078 0.000 0.666 56 V HN 0.553 nan 8.190 nan 0.000 0.456 57 P HA -0.081 nan 4.420 nan 0.000 0.218 57 P C 1.050 178.273 177.300 -0.128 0.000 1.149 57 P CA 1.312 64.159 63.100 -0.421 0.000 0.817 57 P CB -0.148 30.904 31.700 -1.081 0.000 0.785 58 N N -1.118 117.557 118.700 -0.041 0.000 2.188 58 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 58 N C 1.397 176.951 175.510 0.072 0.000 1.018 58 N CA 0.839 53.898 53.050 0.015 0.000 0.858 58 N CB -1.218 37.280 38.487 0.018 0.000 0.989 58 N HN 0.142 nan 8.380 nan 0.000 0.426 59 F N 1.231 121.173 119.950 -0.014 0.000 2.134 59 F HA -0.131 4.396 4.527 0.000 0.000 0.299 59 F C 1.866 177.674 175.800 0.014 0.000 1.097 59 F CA 0.922 58.918 58.000 -0.007 0.000 1.264 59 F CB -0.264 38.738 39.000 0.002 0.000 1.001 59 F HN -0.180 nan 8.300 nan 0.000 0.479 60 V N 0.847 120.779 119.914 0.029 0.000 2.295 60 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 60 V C 2.431 178.555 176.094 0.050 0.000 1.049 60 V CA 2.317 64.651 62.300 0.056 0.000 1.024 60 V CB -0.803 31.200 31.823 0.300 0.000 0.648 60 V HN 0.284 nan 8.190 nan 0.000 0.447 61 K N 0.654 121.116 120.400 0.102 0.000 2.057 61 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 61 K C 2.024 178.581 176.600 -0.072 0.000 1.049 61 K CA 1.744 58.065 56.287 0.057 0.000 0.931 61 K CB -0.414 32.135 32.500 0.083 0.000 0.714 61 K HN 0.533 nan 8.250 nan 0.000 0.440 62 E N 0.031 120.149 120.200 -0.136 0.000 2.130 62 E HA -0.177 4.172 4.350 -0.000 0.000 0.196 62 E C 1.295 177.723 176.600 -0.287 0.000 0.998 62 E CA 1.073 57.362 56.400 -0.186 0.000 0.806 62 E CB 0.042 29.623 29.700 -0.199 0.000 0.738 62 E HN 0.164 nan 8.360 nan 0.000 0.459 63 K N -0.650 119.465 120.400 -0.475 0.000 2.525 63 K HA 0.003 4.323 4.320 -0.000 0.000 0.192 63 K C 1.103 177.447 176.600 -0.427 0.000 1.029 63 K CA 0.780 56.661 56.287 -0.675 0.000 1.029 63 K CB 0.716 32.308 32.500 -1.512 0.000 0.814 63 K HN 0.328 nan 8.250 nan 0.000 0.503 64 G N 0.707 109.378 108.800 -0.215 0.000 2.175 64 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 64 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 64 G C 0.317 175.205 174.900 -0.020 0.000 0.982 64 G CA 0.087 45.126 45.100 -0.102 0.000 0.641 64 G HN 0.497 nan 8.290 nan 0.000 0.527 65 A N 0.181 123.023 122.820 0.036 0.000 2.520 65 A HA 0.560 4.880 4.320 -0.000 0.000 0.245 65 A C 1.201 178.795 177.584 0.017 0.000 1.072 65 A CA 1.015 53.098 52.037 0.076 0.000 0.761 65 A CB 0.279 19.364 19.000 0.142 0.000 1.004 65 A HN 0.283 nan 8.150 nan 0.000 0.499 66 E N 0.580 120.771 120.200 -0.014 0.000 2.473 66 E HA 0.178 4.528 4.350 -0.000 0.000 0.204 66 E C -0.422 176.125 176.600 -0.088 0.000 0.994 66 E CA 0.225 56.607 56.400 -0.031 0.000 0.945 66 E CB 0.565 30.256 29.700 -0.015 0.000 0.990 66 E HN 0.580 nan 8.360 nan 0.000 0.493 67 L N -0.022 121.117 121.223 -0.140 0.000 2.466 67 L HA 0.424 4.764 4.340 -0.000 0.000 0.258 67 L C -1.636 175.069 176.870 -0.276 0.000 0.973 67 L CA -0.857 53.842 54.840 -0.235 0.000 0.826 67 L CB 2.350 44.233 42.059 -0.294 0.000 1.372 67 L HN -0.307 nan 8.230 nan 0.000 0.409 68 V N 5.003 124.700 119.914 -0.361 0.000 2.588 68 V HA 0.558 4.677 4.120 -0.000 0.000 0.304 68 V C -0.372 175.576 176.094 -0.243 0.000 1.042 68 V CA -0.424 61.685 62.300 -0.319 0.000 0.877 68 V CB 1.800 33.298 31.823 -0.541 0.000 0.996 68 V HN 0.624 nan 8.190 nan 0.000 0.425 69 I N 5.398 125.883 120.570 -0.141 0.000 2.362 69 I HA 0.698 4.868 4.170 -0.000 0.000 0.289 69 I C -0.235 175.875 176.117 -0.011 0.000 0.994 69 I CA -0.694 60.548 61.300 -0.097 0.000 1.158 69 I CB 1.789 39.731 38.000 -0.097 0.000 1.315 69 I HN 0.579 nan 8.210 nan 0.000 0.451 70 V N 3.448 123.362 119.914 0.001 0.000 3.167 70 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 70 V C 0.195 176.308 176.094 0.032 0.000 1.207 70 V CA -0.693 61.643 62.300 0.060 0.000 1.059 70 V CB 2.228 34.117 31.823 0.111 0.000 1.079 70 V HN 0.834 nan 8.190 nan 0.000 0.446 71 R N 0.784 121.309 120.500 0.041 0.000 1.986 71 R HA 0.496 4.836 4.340 -0.000 0.000 0.208 71 R C 0.930 177.242 176.300 0.021 0.000 1.376 71 R CA 0.727 56.833 56.100 0.011 0.000 1.075 71 R CB -0.073 30.217 30.300 -0.017 0.000 0.925 71 R HN 1.031 nan 8.270 nan 0.000 0.475 72 G N 0.802 109.622 108.800 0.034 0.000 2.417 72 G HA2 0.623 4.582 3.960 -0.000 0.000 0.334 72 G HA3 0.623 4.582 3.960 -0.000 0.000 0.334 72 G C -1.340 173.653 174.900 0.154 0.000 1.150 72 G CA -0.605 44.536 45.100 0.068 0.000 0.923 72 G HN 0.394 nan 8.290 nan 0.000 0.485 73 I N -0.063 120.590 120.570 0.138 0.000 2.800 73 I HA 0.546 4.716 4.170 -0.000 0.000 0.294 73 I C 0.211 176.387 176.117 0.098 0.000 1.538 73 I CA -0.856 60.529 61.300 0.142 0.000 1.010 73 I CB 1.773 39.774 38.000 0.001 0.000 1.381 73 I HN 0.807 nan 8.210 nan 0.000 0.462 74 G N 4.319 113.183 108.800 0.107 0.000 2.507 74 G HA2 0.325 4.285 3.960 -0.000 0.000 0.271 74 G HA3 0.325 4.285 3.960 -0.000 0.000 0.271 74 G C 0.420 175.341 174.900 0.035 0.000 1.189 74 G CA -0.476 44.666 45.100 0.071 0.000 0.859 74 G HN 0.820 nan 8.290 nan 0.000 0.542 75 R N 0.128 120.645 120.500 0.029 0.000 2.105 75 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 75 R C 2.707 179.015 176.300 0.012 0.000 1.135 75 R CA 1.322 57.433 56.100 0.018 0.000 0.967 75 R CB -0.109 30.201 30.300 0.017 0.000 0.861 75 R HN 0.531 nan 8.270 nan 0.000 0.442 76 R N 0.457 120.965 120.500 0.014 0.000 2.073 76 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 76 R C 2.409 178.698 176.300 -0.018 0.000 1.134 76 R CA 1.508 57.611 56.100 0.004 0.000 0.952 76 R CB -0.453 29.855 30.300 0.014 0.000 0.850 76 R HN 0.214 nan 8.270 nan 0.000 0.433 77 A N 1.288 124.096 122.820 -0.020 0.000 1.898 77 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 77 A C 2.192 179.730 177.584 -0.076 0.000 1.181 77 A CA 1.169 53.141 52.037 -0.107 0.000 0.620 77 A CB -0.483 18.443 19.000 -0.125 0.000 0.819 77 A HN 0.181 nan 8.150 nan 0.000 0.442 78 I N -0.180 120.393 120.570 0.005 0.000 2.226 78 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 78 I C 2.974 179.131 176.117 0.067 0.000 1.100 78 I CA 1.124 62.466 61.300 0.071 0.000 1.374 78 I CB -0.355 37.661 38.000 0.026 0.000 1.057 78 I HN 0.360 nan 8.210 nan 0.000 0.413 79 A N 0.712 123.545 122.820 0.021 0.000 1.902 79 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 79 A C 2.546 180.132 177.584 0.004 0.000 1.181 79 A CA 1.874 53.920 52.037 0.015 0.000 0.623 79 A CB -0.845 18.157 19.000 0.003 0.000 0.818 79 A HN 0.436 nan 8.150 nan 0.000 0.443 80 A N -1.211 121.581 122.820 -0.047 0.000 1.902 80 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 80 A C 1.934 179.471 177.584 -0.078 0.000 1.181 80 A CA 1.545 53.522 52.037 -0.101 0.000 0.623 80 A CB -0.709 18.173 19.000 -0.196 0.000 0.818 80 A HN 0.433 nan 8.150 nan 0.000 0.443 81 F N 0.385 120.312 119.950 -0.039 0.000 2.146 81 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 81 F C 2.440 178.220 175.800 -0.032 0.000 1.096 81 F CA 1.619 59.593 58.000 -0.043 0.000 1.275 81 F CB -0.605 38.344 39.000 -0.086 0.000 1.008 81 F HN 0.330 nan 8.300 nan 0.000 0.480 82 E N 0.286 120.588 120.200 0.170 0.000 2.085 82 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 82 E C 1.422 178.058 176.600 0.061 0.000 0.994 82 E CA 0.727 57.178 56.400 0.086 0.000 0.801 82 E CB -0.348 29.385 29.700 0.054 0.000 0.743 82 E HN 0.307 nan 8.360 nan 0.000 0.453 86 V N 1.959 121.918 119.914 0.074 0.000 2.384 86 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 86 V C -0.326 175.728 176.094 -0.066 0.000 1.020 86 V CA -1.187 61.122 62.300 0.015 0.000 0.850 86 V CB 1.772 33.651 31.823 0.094 0.000 0.987 86 V HN 0.133 nan 8.190 nan 0.000 0.436 87 K N 3.534 123.868 120.400 -0.110 0.000 2.270 87 K HA 0.511 4.831 4.320 -0.000 0.000 0.276 87 K C -0.549 175.917 176.600 -0.224 0.000 1.023 87 K CA -0.244 55.971 56.287 -0.120 0.000 0.955 87 K CB 1.782 34.229 32.500 -0.088 0.000 0.975 87 K HN 0.401 nan 8.250 nan 0.000 0.471 88 V N 4.456 124.261 119.914 -0.182 0.000 2.495 88 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 88 V C 0.060 176.072 176.094 -0.136 0.000 1.031 88 V CA -0.825 61.341 62.300 -0.223 0.000 0.871 88 V CB 1.581 33.289 31.823 -0.191 0.000 0.988 88 V HN 0.573 nan 8.190 nan 0.000 0.432 89 I N 5.006 125.493 120.570 -0.138 0.000 2.418 89 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 89 I C -0.072 176.010 176.117 -0.058 0.000 1.008 89 I CA -0.511 60.743 61.300 -0.076 0.000 1.104 89 I CB 1.695 39.655 38.000 -0.067 0.000 1.264 89 I HN 0.589 nan 8.210 nan 0.000 0.438 90 K N 3.411 123.793 120.400 -0.031 0.000 2.245 90 K HA 0.703 5.023 4.320 -0.000 0.000 0.234 90 K C 0.760 177.358 176.600 -0.003 0.000 1.021 90 K CA -0.686 55.592 56.287 -0.015 0.000 0.898 90 K CB 1.237 33.731 32.500 -0.009 0.000 1.163 90 K HN 0.759 nan 8.250 nan 0.000 0.459 91 G N -0.359 108.442 108.800 0.002 0.000 2.160 91 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 91 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 91 G C 0.108 175.010 174.900 0.002 0.000 1.008 91 G CA 0.299 45.400 45.100 0.002 0.000 0.724 91 G HN 0.773 nan 8.290 nan 0.000 0.514 92 A N -0.740 122.082 122.820 0.003 0.000 2.287 92 A HA 0.889 5.209 4.320 -0.000 0.000 0.273 92 A C 0.569 178.154 177.584 0.001 0.000 1.091 92 A CA 0.647 52.688 52.037 0.006 0.000 0.817 92 A CB 1.043 20.047 19.000 0.007 0.000 1.069 92 A HN 1.251 nan 8.150 nan 0.000 0.492 93 S N -1.194 114.507 115.700 0.003 0.000 2.543 93 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 93 S C -0.095 174.505 174.600 0.000 0.000 1.148 93 S CA 0.066 58.264 58.200 -0.002 0.000 0.914 93 S CB 1.737 64.934 63.200 -0.004 0.000 1.096 93 S HN 2.387 nan 8.310 nan 0.000 0.471 94 G N 1.449 110.247 108.800 -0.003 0.000 2.334 94 G HA2 0.264 4.224 3.960 -0.000 0.000 0.315 94 G HA3 0.264 4.224 3.960 -0.000 0.000 0.315 94 G C -0.410 174.488 174.900 -0.004 0.000 1.284 94 G CA -0.234 44.865 45.100 -0.002 0.000 0.985 94 G HN 1.123 nan 8.290 nan 0.000 0.504 95 T N -1.988 112.564 114.554 -0.003 0.000 2.824 95 T HA 0.561 4.911 4.350 -0.000 0.000 0.277 95 T C 1.696 176.394 174.700 -0.003 0.000 0.975 95 T CA 0.436 62.532 62.100 -0.007 0.000 0.966 95 T CB 1.376 70.239 68.868 -0.008 0.000 1.054 95 T HN 1.225 nan 8.240 nan 0.000 0.533 96 V N 0.787 120.696 119.914 -0.007 0.000 2.287 96 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 96 V C 2.866 178.964 176.094 0.007 0.000 1.053 96 V CA 2.464 64.762 62.300 -0.003 0.000 1.027 96 V CB -1.032 30.786 31.823 -0.009 0.000 0.646 96 V HN 1.065 nan 8.190 nan 0.000 0.447 97 E N -0.073 120.131 120.200 0.006 0.000 2.058 97 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 97 E C 2.184 178.795 176.600 0.019 0.000 0.997 97 E CA 1.869 58.277 56.400 0.013 0.000 0.801 97 E CB -0.095 29.610 29.700 0.008 0.000 0.746 97 E HN 0.728 nan 8.360 nan 0.000 0.450 98 E N -0.077 120.131 120.200 0.014 0.000 2.051 98 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 98 E C 2.328 178.945 176.600 0.028 0.000 0.991 98 E CA 1.742 58.152 56.400 0.017 0.000 0.799 98 E CB -0.115 29.591 29.700 0.010 0.000 0.748 98 E HN 0.376 nan 8.360 nan 0.000 0.449 99 V N -1.200 118.730 119.914 0.027 0.000 2.427 99 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 99 V C 2.185 178.320 176.094 0.069 0.000 1.051 99 V CA 1.199 63.522 62.300 0.039 0.000 1.048 99 V CB -0.590 31.246 31.823 0.021 0.000 0.666 99 V HN 0.042 nan 8.190 nan 0.000 0.456 100 V N 1.516 121.467 119.914 0.062 0.000 2.358 100 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 100 V C 2.658 178.830 176.094 0.130 0.000 1.047 100 V CA 2.380 64.741 62.300 0.103 0.000 1.035 100 V CB -1.095 30.770 31.823 0.069 0.000 0.658 100 V HN 0.557 nan 8.190 nan 0.000 0.452 101 N N -0.034 118.711 118.700 0.075 0.000 2.244 101 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 101 N C 1.921 177.458 175.510 0.044 0.000 1.016 101 N CA 1.171 54.252 53.050 0.051 0.000 0.866 101 N CB -0.228 38.276 38.487 0.029 0.000 0.980 101 N HN 0.595 nan 8.380 nan 0.000 0.430 102 Q N -0.549 119.286 119.800 0.058 0.000 2.046 102 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 102 Q C 1.795 177.832 176.000 0.063 0.000 0.975 102 Q CA 1.218 57.049 55.803 0.048 0.000 0.836 102 Q CB -0.252 28.518 28.738 0.054 0.000 0.896 102 Q HN 0.509 nan 8.270 nan 0.000 0.428 103 Y N 1.194 121.490 120.300 -0.007 0.000 2.097 103 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 103 Y C 1.829 177.725 175.900 -0.007 0.000 1.152 103 Y CA 1.438 59.533 58.100 -0.008 0.000 1.136 103 Y CB -0.099 38.355 38.460 -0.010 0.000 0.975 103 Y HN 0.009 nan 8.280 nan 0.000 0.498 104 L N 0.063 121.199 121.223 -0.145 0.000 2.131 104 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 104 L C 2.394 179.150 176.870 -0.190 0.000 1.092 104 L CA 1.538 56.244 54.840 -0.224 0.000 0.759 104 L CB -0.659 41.384 42.059 -0.026 0.000 0.903 104 L HN 0.399 nan 8.230 nan 0.000 0.435 105 S N -0.917 114.713 115.700 -0.117 0.000 2.605 105 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 105 S C 1.433 175.975 174.600 -0.097 0.000 0.958 105 S CA 0.253 58.402 58.200 -0.086 0.000 0.919 105 S CB 0.420 63.594 63.200 -0.043 0.000 0.780 105 S HN 0.518 nan 8.310 nan 0.000 0.507 106 G N 0.653 109.365 108.800 -0.147 0.000 2.143 106 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 106 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 106 G C -0.084 174.782 174.900 -0.057 0.000 0.991 106 G CA 0.367 45.396 45.100 -0.119 0.000 0.689 106 G HN 0.620 nan 8.290 nan 0.000 0.522 107 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 107 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 107 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 107 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481