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 3iwn_1_C DATA FIRST_RESID 801 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA K 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 801 T HA 0.000 nan 4.350 nan 0.000 0.228 801 T C 0.000 174.668 174.700 -0.054 0.000 1.109 801 T CA 0.000 62.208 62.100 0.179 0.000 1.349 801 T CB 0.000 68.983 68.868 0.192 0.000 0.612 802 R N 1.482 121.906 120.500 -0.126 0.000 2.351 802 R HA 0.665 5.005 4.340 0.000 0.000 0.318 802 R C -2.693 173.262 176.300 -0.576 0.000 1.055 802 R CA -1.225 54.719 56.100 -0.260 0.000 0.968 802 R CB -1.263 28.955 30.300 -0.137 0.000 0.974 802 R HN 0.358 nan 8.270 nan 0.000 0.439 803 P HA -0.001 nan 4.420 nan 0.000 0.267 803 P C -0.604 176.399 177.300 -0.495 0.000 1.195 803 P CA 0.032 62.363 63.100 -1.281 0.000 0.773 803 P CB 0.482 31.764 31.700 -0.697 0.000 0.837 804 N N -0.074 118.531 118.700 -0.159 0.000 2.525 804 N HA 0.160 4.900 4.740 0.000 0.000 0.270 804 N C 0.436 175.982 175.510 0.060 0.000 1.321 804 N CA -0.549 52.500 53.050 -0.002 0.000 0.797 804 N CB 0.950 39.518 38.487 0.136 0.000 1.529 804 N HN 0.437 nan 8.380 nan 0.000 0.491 805 H N -0.613 118.529 119.070 0.119 0.000 2.462 805 H HA 0.065 4.621 4.556 0.000 0.000 0.292 805 H C 0.049 175.509 175.328 0.220 0.000 1.049 805 H CA 1.157 57.297 56.048 0.152 0.000 1.334 805 H CB 0.451 30.275 29.762 0.104 0.000 1.404 805 H HN 0.283 nan 8.280 nan 0.000 0.544 806 T N 1.341 116.082 114.554 0.310 0.000 2.888 806 T HA 0.466 4.816 4.350 0.000 0.000 0.284 806 T C -0.111 174.766 174.700 0.294 0.000 1.017 806 T CA -0.830 61.437 62.100 0.277 0.000 1.022 806 T CB 2.005 71.007 68.868 0.223 0.000 1.013 806 T HN 0.203 nan 8.240 nan 0.000 0.465 807 I N -0.164 120.553 120.570 0.245 0.000 2.530 807 I HA 0.685 4.855 4.170 0.000 0.000 0.297 807 I C -1.260 174.922 176.117 0.108 0.000 1.011 807 I CA -1.324 60.078 61.300 0.170 0.000 1.107 807 I CB 1.532 39.586 38.000 0.091 0.000 1.285 807 I HN 0.537 nan 8.210 nan 0.000 0.436 808 Y N 6.640 126.901 120.300 -0.065 0.000 2.310 808 Y HA 0.765 5.315 4.550 0.000 0.000 0.326 808 Y C -0.861 174.872 175.900 -0.278 0.000 1.151 808 Y CA -0.787 57.137 58.100 -0.294 0.000 1.195 808 Y CB 1.123 39.497 38.460 -0.143 0.000 1.210 808 Y HN 0.526 nan 8.280 nan 0.000 0.483 809 I N 6.822 126.852 120.570 -0.900 0.000 2.656 809 I HA 0.386 4.556 4.170 0.000 0.000 0.292 809 I C -1.187 174.469 176.117 -0.768 0.000 1.144 809 I CA -0.946 59.987 61.300 -0.612 0.000 1.038 809 I CB 2.101 39.856 38.000 -0.408 0.000 1.244 809 I HN 0.685 nan 8.210 nan 0.000 0.420 810 N N 2.404 120.813 118.700 -0.484 0.000 2.831 810 N HA 0.468 5.208 4.740 0.000 0.000 0.276 810 N C 0.042 175.469 175.510 -0.138 0.000 1.416 810 N CA -0.020 52.819 53.050 -0.351 0.000 0.799 810 N CB 1.119 39.411 38.487 -0.326 0.000 1.554 810 N HN 0.747 nan 8.380 nan 0.000 0.541 811 N N -1.451 117.197 118.700 -0.087 0.000 2.882 811 N HA -0.141 4.599 4.740 0.000 0.000 0.249 811 N C -0.456 175.045 175.510 -0.016 0.000 1.079 811 N CA 0.905 53.937 53.050 -0.031 0.000 0.800 811 N CB -2.321 36.163 38.487 -0.006 0.000 1.124 811 N HN 0.565 nan 8.380 nan 0.000 0.557 812 L N 0.567 121.764 121.223 -0.044 0.000 2.456 812 L HA 0.170 4.510 4.340 0.000 0.000 0.272 812 L C 1.089 177.924 176.870 -0.057 0.000 1.189 812 L CA -0.380 54.447 54.840 -0.022 0.000 0.846 812 L CB 0.738 42.761 42.059 -0.060 0.000 1.111 812 L HN 0.598 nan 8.230 nan 0.000 0.475 813 N N 3.095 121.736 118.700 -0.099 0.000 2.394 813 N HA -0.088 4.652 4.740 0.000 0.000 0.288 813 N C 0.717 176.155 175.510 -0.120 0.000 1.272 813 N CA 0.337 53.318 53.050 -0.115 0.000 1.004 813 N CB 0.359 38.742 38.487 -0.174 0.000 1.393 813 N HN 0.554 nan 8.380 nan 0.000 0.488 814 E N 2.251 122.408 120.200 -0.072 0.000 2.501 814 E HA -0.197 4.153 4.350 0.000 0.000 0.203 814 E C 1.565 178.133 176.600 -0.054 0.000 1.072 814 E CA 1.135 57.500 56.400 -0.059 0.000 0.885 814 E CB 0.053 29.732 29.700 -0.035 0.000 0.813 814 E HN 0.734 nan 8.360 nan 0.000 0.556 815 K N 0.666 121.032 120.400 -0.058 0.000 2.361 815 K HA 0.055 4.375 4.320 0.000 0.000 0.196 815 K C 0.729 177.304 176.600 -0.043 0.000 1.039 815 K CA 0.465 56.730 56.287 -0.036 0.000 1.001 815 K CB -0.016 32.474 32.500 -0.016 0.000 0.795 815 K HN -0.026 nan 8.250 nan 0.000 0.495 816 I N 2.484 122.993 120.570 -0.101 0.000 2.395 816 I HA 0.249 4.419 4.170 0.000 0.000 0.289 816 I C -0.111 175.955 176.117 -0.084 0.000 1.023 816 I CA -1.501 59.732 61.300 -0.112 0.000 1.350 816 I CB 1.087 38.878 38.000 -0.348 0.000 1.409 816 I HN 0.062 nan 8.210 nan 0.000 0.507 817 K N 5.675 126.057 120.400 -0.031 0.000 2.472 817 K HA -0.047 4.273 4.320 0.000 0.000 0.280 817 K C 1.175 177.765 176.600 -0.016 0.000 1.028 817 K CA 0.109 56.387 56.287 -0.015 0.000 1.045 817 K CB 0.747 33.250 32.500 0.006 0.000 0.902 817 K HN 0.547 nan 8.250 nan 0.000 0.478 818 K N 3.575 123.966 120.400 -0.014 0.000 2.031 818 K HA -0.395 3.926 4.320 0.000 0.000 0.228 818 K C 1.732 178.336 176.600 0.007 0.000 1.050 818 K CA 2.948 59.231 56.287 -0.007 0.000 0.980 818 K CB -0.354 32.146 32.500 0.001 0.000 0.738 818 K HN 0.690 nan 8.250 nan 0.000 0.451 819 D N 0.402 120.810 120.400 0.014 0.000 2.149 819 D HA -0.237 4.403 4.640 0.000 0.000 0.194 819 D C 1.861 178.185 176.300 0.040 0.000 1.001 819 D CA 1.859 55.873 54.000 0.023 0.000 0.849 819 D CB -0.542 40.271 40.800 0.021 0.000 0.939 819 D HN 0.640 nan 8.370 nan 0.000 0.449 820 E N -0.633 119.593 120.200 0.043 0.000 2.077 820 E HA -0.082 4.268 4.350 0.000 0.000 0.193 820 E C 2.494 179.154 176.600 0.100 0.000 0.989 820 E CA 0.546 56.993 56.400 0.078 0.000 0.800 820 E CB -0.113 29.638 29.700 0.085 0.000 0.746 820 E HN 0.558 nan 8.360 nan 0.000 0.452 821 L N 0.881 122.129 121.223 0.041 0.000 1.955 821 L HA -0.259 4.081 4.340 0.000 0.000 0.213 821 L C 2.718 179.657 176.870 0.115 0.000 1.072 821 L CA 1.560 56.438 54.840 0.063 0.000 0.755 821 L CB -0.500 41.558 42.059 -0.002 0.000 0.888 821 L HN 0.098 nan 8.230 nan 0.000 0.432 822 K N 0.452 120.891 120.400 0.066 0.000 2.066 822 K HA -0.300 4.020 4.320 0.000 0.000 0.221 822 K C 2.066 178.734 176.600 0.113 0.000 1.056 822 K CA 2.279 58.605 56.287 0.066 0.000 0.950 822 K CB -0.093 32.432 32.500 0.043 0.000 0.726 822 K HN 0.219 nan 8.250 nan 0.000 0.456 823 K N -0.330 120.136 120.400 0.110 0.000 2.097 823 K HA -0.063 4.257 4.320 0.000 0.000 0.205 823 K C 2.208 178.927 176.600 0.198 0.000 1.050 823 K CA 1.323 57.682 56.287 0.120 0.000 0.938 823 K CB -0.089 32.463 32.500 0.086 0.000 0.718 823 K HN 0.055 nan 8.250 nan 0.000 0.442 824 S N 0.522 116.375 115.700 0.256 0.000 2.593 824 S HA 0.167 4.637 4.470 0.000 0.000 0.217 824 S C 1.532 176.377 174.600 0.409 0.000 0.966 824 S CA 0.115 58.542 58.200 0.379 0.000 0.914 824 S CB 0.127 63.647 63.200 0.534 0.000 0.776 824 S HN 0.159 nan 8.310 nan 0.000 0.523 825 L N -0.492 120.906 121.223 0.292 0.000 2.286 825 L HA 0.154 4.494 4.340 0.000 0.000 0.203 825 L C 2.400 179.454 176.870 0.305 0.000 1.068 825 L CA 0.484 55.464 54.840 0.233 0.000 0.811 825 L CB -0.595 41.450 42.059 -0.023 0.000 0.989 825 L HN 0.329 nan 8.230 nan 0.000 0.467 826 H N 1.278 120.426 119.070 0.130 0.000 2.319 826 H HA -0.205 4.351 4.556 0.000 0.000 0.297 826 H C 2.076 177.499 175.328 0.159 0.000 1.097 826 H CA 1.790 57.902 56.048 0.106 0.000 1.285 826 H CB 0.216 30.014 29.762 0.061 0.000 1.368 826 H HN 0.298 nan 8.280 nan 0.000 0.495 827 A N 1.286 124.311 122.820 0.343 0.000 1.954 827 A HA -0.225 4.095 4.320 0.000 0.000 0.222 827 A C 2.592 180.289 177.584 0.190 0.000 1.199 827 A CA 2.647 54.841 52.037 0.260 0.000 0.657 827 A CB -0.924 18.229 19.000 0.255 0.000 0.823 827 A HN 0.707 nan 8.150 nan 0.000 0.463 828 I N -6.956 113.706 120.570 0.154 0.000 4.181 828 I HA 0.340 4.510 4.170 0.000 0.000 0.331 828 I C 1.331 177.373 176.117 -0.125 0.000 1.312 828 I CA 0.220 61.500 61.300 -0.033 0.000 1.146 828 I CB 0.239 38.111 38.000 -0.212 0.000 1.074 828 I HN 0.047 nan 8.210 nan 0.000 0.402 829 F N 1.847 121.835 119.950 0.064 0.000 2.746 829 F HA 0.144 4.671 4.527 0.000 0.000 0.297 829 F C 2.733 178.684 175.800 0.251 0.000 1.113 829 F CA 0.813 58.917 58.000 0.172 0.000 1.367 829 F CB 0.064 39.033 39.000 -0.051 0.000 1.111 829 F HN 0.174 nan 8.300 nan 0.000 0.590 830 S N 0.578 116.384 115.700 0.177 0.000 2.428 830 S HA -0.135 4.335 4.470 0.000 0.000 0.230 830 S C 2.345 177.049 174.600 0.174 0.000 1.014 830 S CA 0.900 59.136 58.200 0.061 0.000 0.957 830 S CB -0.772 62.446 63.200 0.031 0.000 0.784 830 S HN 0.341 nan 8.310 nan 0.000 0.499 831 R N 0.506 121.109 120.500 0.171 0.000 2.193 831 R HA 0.168 4.508 4.340 0.000 0.000 0.229 831 R C 1.601 177.832 176.300 -0.115 0.000 1.110 831 R CA 1.609 57.706 56.100 -0.004 0.000 0.988 831 R CB -1.703 28.528 30.300 -0.115 0.000 0.871 831 R HN 0.698 nan 8.270 nan 0.000 0.458 832 F N -0.690 119.311 119.950 0.086 0.000 2.727 832 F HA 0.481 5.008 4.527 0.000 0.000 0.302 832 F C 1.328 177.196 175.800 0.113 0.000 1.097 832 F CA 0.397 58.429 58.000 0.054 0.000 1.330 832 F CB 0.667 39.645 39.000 -0.036 0.000 1.084 832 F HN 0.576 nan 8.300 nan 0.000 0.578 833 G N -0.026 108.972 108.800 0.329 0.000 2.334 833 G HA2 -0.028 3.932 3.960 0.000 0.000 0.566 833 G HA3 -0.028 3.932 3.960 0.000 0.000 0.566 833 G C -1.115 173.959 174.900 0.290 0.000 1.413 833 G CA -1.282 43.985 45.100 0.278 0.000 0.993 833 G HN -0.028 nan 8.290 nan 0.000 0.642 834 Q N -0.760 119.152 119.800 0.187 0.000 2.386 834 Q HA 0.406 4.746 4.340 0.000 0.000 0.282 834 Q C 0.308 176.356 176.000 0.080 0.000 1.050 834 Q CA 0.576 56.449 55.803 0.116 0.000 0.918 834 Q CB 0.768 29.565 28.738 0.099 0.000 1.266 834 Q HN 0.489 nan 8.270 nan 0.000 0.423 835 I N 2.135 122.677 120.570 -0.046 0.000 2.545 835 I HA 0.071 4.241 4.170 0.000 0.000 0.292 835 I C 0.024 176.110 176.117 -0.051 0.000 1.040 835 I CA -0.489 60.715 61.300 -0.161 0.000 1.068 835 I CB 1.660 39.424 38.000 -0.393 0.000 1.251 835 I HN 0.524 nan 8.210 nan 0.000 0.424 836 L N 2.933 124.125 121.223 -0.052 0.000 2.307 836 L HA 0.299 4.639 4.340 0.000 0.000 0.211 836 L C 0.302 177.159 176.870 -0.022 0.000 1.099 836 L CA 1.213 56.041 54.840 -0.021 0.000 0.816 836 L CB -0.134 41.908 42.059 -0.029 0.000 0.952 836 L HN 0.566 nan 8.230 nan 0.000 0.455 837 D N -1.809 118.557 120.400 -0.056 0.000 2.728 837 D HA 0.415 5.055 4.640 0.000 0.000 0.249 837 D C -1.440 174.813 176.300 -0.077 0.000 1.225 837 D CA -0.354 53.622 54.000 -0.041 0.000 0.748 837 D CB 1.994 42.780 40.800 -0.023 0.000 1.326 837 D HN -0.236 nan 8.370 nan 0.000 0.426 838 I N 2.405 122.947 120.570 -0.046 0.000 2.468 838 I HA 0.314 4.484 4.170 0.000 0.000 0.284 838 I C -0.580 175.533 176.117 -0.006 0.000 1.038 838 I CA -0.471 60.791 61.300 -0.063 0.000 1.083 838 I CB 1.587 39.539 38.000 -0.080 0.000 1.223 838 I HN 0.117 nan 8.210 nan 0.000 0.443 839 L N 7.348 128.595 121.223 0.039 0.000 2.322 839 L HA 0.773 5.113 4.340 0.000 0.000 0.279 839 L C -0.537 176.393 176.870 0.099 0.000 1.036 839 L CA -1.001 53.882 54.840 0.071 0.000 0.807 839 L CB 1.790 43.900 42.059 0.085 0.000 1.226 839 L HN 0.394 nan 8.230 nan 0.000 0.433 840 V N -0.581 119.375 119.914 0.069 0.000 2.697 840 V HA 0.480 4.600 4.120 0.000 0.000 0.296 840 V C -0.663 175.458 176.094 0.045 0.000 1.140 840 V CA -0.492 61.841 62.300 0.055 0.000 0.921 840 V CB 1.312 33.140 31.823 0.008 0.000 1.036 840 V HN 0.717 nan 8.190 nan 0.000 0.438 841 S N 4.205 119.941 115.700 0.059 0.000 2.525 841 S HA 0.600 5.070 4.470 0.000 0.000 0.290 841 S C 0.729 175.346 174.600 0.029 0.000 1.152 841 S CA -0.839 57.387 58.200 0.043 0.000 1.072 841 S CB 1.607 64.840 63.200 0.055 0.000 1.027 841 S HN 0.804 nan 8.310 nan 0.000 0.500 842 R N 1.989 122.499 120.500 0.017 0.000 2.334 842 R HA 0.103 4.443 4.340 0.000 0.000 0.220 842 R C 0.617 176.924 176.300 0.012 0.000 0.917 842 R CA 0.049 56.154 56.100 0.008 0.000 1.073 842 R CB -0.584 29.717 30.300 0.002 0.000 1.056 842 R HN 0.768 nan 8.270 nan 0.000 0.506 843 S N 0.588 116.300 115.700 0.020 0.000 2.568 843 S HA -0.029 4.441 4.470 0.000 0.000 0.282 843 S C 1.505 176.118 174.600 0.022 0.000 1.338 843 S CA -0.556 57.657 58.200 0.021 0.000 1.045 843 S CB 1.069 64.285 63.200 0.026 0.000 0.873 843 S HN 0.219 nan 8.310 nan 0.000 0.516 844 L N 1.700 122.934 121.223 0.019 0.000 2.085 844 L HA -0.252 4.088 4.340 0.000 0.000 0.218 844 L C 2.133 179.019 176.870 0.026 0.000 1.080 844 L CA 2.061 56.912 54.840 0.018 0.000 0.776 844 L CB -0.512 41.557 42.059 0.016 0.000 0.891 844 L HN 0.859 nan 8.230 nan 0.000 0.437 845 K N -2.224 118.197 120.400 0.035 0.000 2.202 845 K HA 0.090 4.410 4.320 0.000 0.000 0.201 845 K C 1.754 178.394 176.600 0.068 0.000 1.051 845 K CA 0.755 57.071 56.287 0.048 0.000 0.977 845 K CB -0.040 32.489 32.500 0.048 0.000 0.792 845 K HN 0.180 nan 8.250 nan 0.000 0.469 846 M N 1.784 121.428 119.600 0.072 0.000 2.595 846 M HA 0.025 4.505 4.480 0.000 0.000 0.248 846 M C 0.604 176.938 176.300 0.057 0.000 1.119 846 M CA 0.585 55.945 55.300 0.100 0.000 1.079 846 M CB -0.688 31.984 32.600 0.120 0.000 1.472 846 M HN 0.092 nan 8.290 nan 0.000 0.501 847 R N -0.529 119.988 120.500 0.029 0.000 2.840 847 R HA 0.351 4.691 4.340 0.000 0.000 0.282 847 R C 1.186 177.472 176.300 -0.023 0.000 1.133 847 R CA 0.590 56.690 56.100 -0.001 0.000 1.208 847 R CB -0.472 29.826 30.300 -0.003 0.000 1.160 847 R HN 0.251 nan 8.270 nan 0.000 0.576 848 G N -0.652 108.118 108.800 -0.049 0.000 2.205 848 G HA2 -0.350 3.610 3.960 0.000 0.000 0.269 848 G HA3 -0.350 3.610 3.960 0.000 0.000 0.269 848 G C -0.252 174.566 174.900 -0.138 0.000 0.977 848 G CA 1.073 46.130 45.100 -0.073 0.000 0.652 848 G HN 0.902 nan 8.290 nan 0.000 0.539 849 Q N -1.327 118.375 119.800 -0.164 0.000 2.340 849 Q HA 0.794 5.135 4.340 0.000 0.000 0.276 849 Q C -0.735 175.082 176.000 -0.306 0.000 1.048 849 Q CA -0.503 55.097 55.803 -0.338 0.000 0.832 849 Q CB 2.050 30.541 28.738 -0.412 0.000 1.373 849 Q HN 1.208 nan 8.270 nan 0.000 0.409 850 A N 2.060 124.615 122.820 -0.441 0.000 2.423 850 A HA 0.872 5.192 4.320 0.000 0.000 0.304 850 A C -1.643 175.650 177.584 -0.485 0.000 1.104 850 A CA -0.719 51.130 52.037 -0.313 0.000 0.757 850 A CB 1.278 20.138 19.000 -0.234 0.000 1.313 850 A HN 0.620 nan 8.150 nan 0.000 0.423 851 F N 1.006 120.888 119.950 -0.114 0.000 2.445 851 F HA 0.472 4.999 4.527 -0.000 0.000 0.348 851 F C -0.220 175.488 175.800 -0.153 0.000 1.125 851 F CA -0.515 57.435 58.000 -0.082 0.000 0.983 851 F CB 2.293 41.293 39.000 -0.000 0.000 1.198 851 F HN 0.293 nan 8.300 nan 0.000 0.436 852 V N 5.195 125.064 119.914 -0.075 0.000 2.370 852 V HA 0.396 4.516 4.120 0.000 0.000 0.279 852 V C 0.097 176.101 176.094 -0.150 0.000 1.029 852 V CA -0.719 61.429 62.300 -0.252 0.000 0.870 852 V CB 1.493 32.971 31.823 -0.576 0.000 0.984 852 V HN 0.529 nan 8.190 nan 0.000 0.451 853 I N 5.425 125.894 120.570 -0.167 0.000 2.306 853 I HA 0.393 4.563 4.170 0.000 0.000 0.288 853 I C -0.266 175.773 176.117 -0.129 0.000 1.036 853 I CA -0.023 61.247 61.300 -0.050 0.000 1.221 853 I CB 0.552 38.540 38.000 -0.019 0.000 1.385 853 I HN 0.422 nan 8.210 nan 0.000 0.472 854 F N 5.103 125.098 119.950 0.074 0.000 2.375 854 F HA 0.272 4.799 4.527 0.000 0.000 0.313 854 F C 1.734 177.594 175.800 0.099 0.000 1.176 854 F CA -0.218 57.835 58.000 0.088 0.000 1.142 854 F CB 0.559 39.633 39.000 0.122 0.000 1.275 854 F HN 0.356 nan 8.300 nan 0.000 0.544 855 K N 0.533 121.117 120.400 0.307 0.000 2.002 855 K HA -0.108 4.212 4.320 0.000 0.000 0.209 855 K C 0.241 176.984 176.600 0.238 0.000 1.048 855 K CA 1.496 57.885 56.287 0.170 0.000 0.930 855 K CB -0.178 32.409 32.500 0.144 0.000 0.714 855 K HN 0.702 nan 8.250 nan 0.000 0.438 856 E N -0.735 119.680 120.200 0.359 0.000 2.340 856 E HA 0.119 4.469 4.350 0.000 0.000 0.273 856 E C 1.164 177.898 176.600 0.222 0.000 0.891 856 E CA -0.479 56.189 56.400 0.447 0.000 0.757 856 E CB 1.251 31.104 29.700 0.256 0.000 1.231 856 E HN -0.221 nan 8.360 nan 0.000 0.439 857 V N 2.221 122.059 119.914 -0.127 0.000 2.233 857 V HA -0.429 3.691 4.120 0.000 0.000 0.256 857 V C 2.481 178.530 176.094 -0.074 0.000 1.069 857 V CA 3.757 65.936 62.300 -0.201 0.000 1.054 857 V CB -1.567 30.070 31.823 -0.309 0.000 0.664 857 V HN 0.903 nan 8.190 nan 0.000 0.453 858 S N -0.697 114.973 115.700 -0.050 0.000 2.432 858 S HA -0.361 4.109 4.470 0.000 0.000 0.243 858 S C 1.879 176.444 174.600 -0.058 0.000 1.069 858 S CA 2.334 60.514 58.200 -0.033 0.000 1.047 858 S CB -0.777 62.421 63.200 -0.004 0.000 0.854 858 S HN 0.554 nan 8.310 nan 0.000 0.474 859 S N 1.264 116.906 115.700 -0.096 0.000 2.421 859 S HA 0.410 4.880 4.470 0.000 0.000 0.224 859 S C 2.333 176.508 174.600 -0.709 0.000 1.035 859 S CA 0.505 58.541 58.200 -0.275 0.000 0.953 859 S CB -0.602 62.499 63.200 -0.164 0.000 0.810 859 S HN 0.790 nan 8.310 nan 0.000 0.497 860 A N 1.419 123.894 122.820 -0.576 0.000 1.851 860 A HA -0.143 4.177 4.320 0.000 0.000 0.216 860 A C 2.289 179.723 177.584 -0.250 0.000 1.195 860 A CA 2.339 54.104 52.037 -0.454 0.000 0.622 860 A CB -1.588 17.451 19.000 0.065 0.000 0.831 860 A HN 0.454 nan 8.150 nan 0.000 0.444 861 T N 0.148 114.670 114.554 -0.054 0.000 2.607 861 T HA -0.223 4.127 4.350 0.000 0.000 0.267 861 T C 1.979 176.647 174.700 -0.052 0.000 1.049 861 T CA 1.926 64.052 62.100 0.042 0.000 1.162 861 T CB -0.579 68.330 68.868 0.069 0.000 0.863 861 T HN 0.632 nan 8.240 nan 0.000 0.424 862 N N 1.102 119.770 118.700 -0.052 0.000 2.094 862 N HA -0.114 4.626 4.740 0.000 0.000 0.191 862 N C 1.679 177.209 175.510 0.034 0.000 1.023 862 N CA 1.610 54.691 53.050 0.052 0.000 0.857 862 N CB -0.501 38.051 38.487 0.107 0.000 1.013 862 N HN 0.426 nan 8.380 nan 0.000 0.426 863 A N 1.195 123.812 122.820 -0.339 0.000 1.830 863 A HA -0.110 4.210 4.320 0.000 0.000 0.214 863 A C 2.089 179.301 177.584 -0.620 0.000 1.218 863 A CA 1.466 52.861 52.037 -1.072 0.000 0.628 863 A CB -1.448 17.026 19.000 -0.876 0.000 0.860 863 A HN 0.439 nan 8.150 nan 0.000 0.454 864 L N -0.925 120.096 121.223 -0.336 0.000 2.350 864 L HA -0.434 3.906 4.340 0.000 0.000 0.250 864 L C 2.642 179.395 176.870 -0.196 0.000 1.109 864 L CA 2.861 57.563 54.840 -0.231 0.000 0.820 864 L CB -0.544 41.355 42.059 -0.267 0.000 0.977 864 L HN 0.669 nan 8.230 nan 0.000 0.423 865 R N -0.775 119.643 120.500 -0.136 0.000 2.196 865 R HA -0.292 4.048 4.340 0.000 0.000 0.259 865 R C 2.374 178.645 176.300 -0.049 0.000 1.154 865 R CA 2.494 58.553 56.100 -0.069 0.000 0.976 865 R CB -0.545 29.741 30.300 -0.024 0.000 0.888 865 R HN 0.617 nan 8.270 nan 0.000 0.453 866 S N -0.875 114.794 115.700 -0.050 0.000 2.387 866 S HA 0.014 4.484 4.470 0.000 0.000 0.226 866 S C 1.355 175.905 174.600 -0.084 0.000 1.026 866 S CA 0.943 59.140 58.200 -0.005 0.000 0.972 866 S CB 0.169 63.475 63.200 0.177 0.000 0.814 866 S HN 0.296 nan 8.310 nan 0.000 0.477 867 M N 1.780 121.253 119.600 -0.212 0.000 2.756 867 M HA 0.305 4.785 4.480 0.000 0.000 0.320 867 M C -0.140 176.146 176.300 -0.024 0.000 1.245 867 M CA -0.048 55.104 55.300 -0.247 0.000 0.972 867 M CB 0.083 32.322 32.600 -0.602 0.000 1.327 867 M HN 0.247 nan 8.290 nan 0.000 0.505 868 Q N 0.619 120.420 119.800 0.001 0.000 2.267 868 Q HA 0.470 4.810 4.340 0.000 0.000 0.255 868 Q C 1.055 177.107 176.000 0.086 0.000 0.923 868 Q CA 1.257 57.079 55.803 0.030 0.000 0.925 868 Q CB 0.875 29.608 28.738 -0.008 0.000 1.195 868 Q HN 0.659 nan 8.270 nan 0.000 0.417 869 G N 3.497 112.353 108.800 0.094 0.000 2.162 869 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 869 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 869 G C -0.250 174.729 174.900 0.132 0.000 0.976 869 G CA 0.114 45.268 45.100 0.089 0.000 0.655 869 G HN 0.639 nan 8.290 nan 0.000 0.533 870 F N 2.775 122.736 119.950 0.020 0.000 2.533 870 F HA 0.514 5.041 4.527 0.000 0.000 0.378 870 F C -1.728 174.129 175.800 0.096 0.000 1.070 870 F CA -2.300 55.723 58.000 0.038 0.000 1.172 870 F CB 0.823 39.825 39.000 0.002 0.000 1.085 870 F HN -0.077 nan 8.300 nan 0.000 0.552 871 P HA -0.004 nan 4.420 nan 0.000 0.264 871 P C -1.261 175.809 177.300 -0.383 0.000 1.229 871 P CA 0.488 63.373 63.100 -0.357 0.000 0.780 871 P CB -0.048 31.455 31.700 -0.327 0.000 0.808 872 F N 5.181 125.045 119.950 -0.144 0.000 2.507 872 F HA 0.364 4.891 4.527 0.000 0.000 0.328 872 F C -0.538 175.391 175.800 0.215 0.000 1.136 872 F CA -1.218 56.845 58.000 0.104 0.000 0.930 872 F CB 0.603 39.769 39.000 0.277 0.000 1.166 872 F HN 0.249 nan 8.300 nan 0.000 0.436 873 Y N 3.884 123.936 120.300 -0.415 0.000 2.980 873 Y HA -0.176 4.373 4.550 -0.000 0.000 0.199 873 Y C 1.130 176.915 175.900 -0.191 0.000 1.319 873 Y CA 1.614 59.492 58.100 -0.369 0.000 0.877 873 Y CB -1.776 36.365 38.460 -0.532 0.000 1.259 873 Y HN 0.938 nan 8.280 nan 0.000 0.437 874 D N 0.222 120.599 120.400 -0.039 0.000 2.793 874 D HA -0.252 4.388 4.640 0.000 0.000 0.228 874 D C 0.432 176.726 176.300 -0.009 0.000 1.168 874 D CA 1.564 55.542 54.000 -0.037 0.000 0.650 874 D CB -0.817 39.958 40.800 -0.041 0.000 1.052 874 D HN 0.605 nan 8.370 nan 0.000 0.420 875 K N -0.121 120.291 120.400 0.019 0.000 2.716 875 K HA 0.385 4.705 4.320 0.000 0.000 0.249 875 K C -2.964 173.681 176.600 0.076 0.000 1.004 875 K CA -1.644 54.663 56.287 0.034 0.000 0.968 875 K CB 2.470 34.987 32.500 0.027 0.000 1.214 875 K HN 0.057 nan 8.250 nan 0.000 0.476 876 P HA -0.079 nan 4.420 nan 0.000 0.254 876 P C -0.393 176.955 177.300 0.081 0.000 1.186 876 P CA 0.285 63.419 63.100 0.056 0.000 0.868 876 P CB -0.072 31.643 31.700 0.024 0.000 0.856 877 M N 1.407 121.087 119.600 0.134 0.000 2.200 877 M HA 0.508 4.988 4.480 0.000 0.000 0.355 877 M C 0.785 177.111 176.300 0.043 0.000 1.283 877 M CA -0.334 55.019 55.300 0.089 0.000 1.124 877 M CB 0.207 32.878 32.600 0.119 0.000 1.625 877 M HN 0.056 nan 8.290 nan 0.000 0.463 878 R N 3.569 124.066 120.500 -0.005 0.000 2.531 878 R HA 0.846 5.186 4.340 0.000 0.000 0.273 878 R C -0.824 175.447 176.300 -0.049 0.000 1.070 878 R CA -0.237 55.856 56.100 -0.011 0.000 1.112 878 R CB 0.381 30.679 30.300 -0.002 0.000 1.049 878 R HN 0.906 nan 8.270 nan 0.000 0.508 879 I N 0.615 121.162 120.570 -0.039 0.000 2.769 879 I HA 0.442 4.612 4.170 0.000 0.000 0.298 879 I C -0.454 175.623 176.117 -0.066 0.000 1.128 879 I CA -0.802 60.457 61.300 -0.068 0.000 1.031 879 I CB 2.581 40.536 38.000 -0.076 0.000 1.235 879 I HN 0.766 nan 8.210 nan 0.000 0.423 880 Q N 2.830 122.600 119.800 -0.050 0.000 2.575 880 Q HA 0.387 4.727 4.340 0.000 0.000 0.290 880 Q C -1.809 174.154 176.000 -0.061 0.000 0.963 880 Q CA -0.902 54.856 55.803 -0.075 0.000 0.783 880 Q CB 2.842 31.631 28.738 0.084 0.000 1.467 880 Q HN 0.428 nan 8.270 nan 0.000 0.402 881 Y N 0.779 121.129 120.300 0.083 0.000 2.436 881 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 881 Y C 0.749 176.710 175.900 0.101 0.000 1.049 881 Y CA -0.434 57.712 58.100 0.078 0.000 1.294 881 Y CB 0.745 39.227 38.460 0.038 0.000 1.179 881 Y HN 0.606 nan 8.280 nan 0.000 0.520 882 A N 4.524 127.528 122.820 0.307 0.000 2.587 882 A HA -0.040 4.280 4.320 0.000 0.000 0.233 882 A C 1.288 178.968 177.584 0.160 0.000 1.049 882 A CA -0.110 52.089 52.037 0.270 0.000 0.754 882 A CB 0.293 19.465 19.000 0.286 0.000 0.977 882 A HN 1.002 nan 8.150 nan 0.000 0.509 883 K N 0.452 120.904 120.400 0.086 0.000 2.097 883 K HA -0.045 4.275 4.320 0.000 0.000 0.205 883 K C 0.489 177.102 176.600 0.021 0.000 1.050 883 K CA 1.591 57.899 56.287 0.035 0.000 0.938 883 K CB -0.064 32.429 32.500 -0.012 0.000 0.718 883 K HN 0.807 nan 8.250 nan 0.000 0.442 884 T N 0.190 114.751 114.554 0.010 0.000 2.841 884 T HA 0.229 4.579 4.350 0.000 0.000 0.276 884 T C -0.848 173.857 174.700 0.008 0.000 1.003 884 T CA -0.829 61.266 62.100 -0.008 0.000 0.995 884 T CB 1.476 70.318 68.868 -0.043 0.000 1.260 884 T HN -0.112 nan 8.240 nan 0.000 0.581 885 D N 0.930 121.332 120.400 0.003 0.000 2.185 885 D HA 0.485 5.125 4.640 0.000 0.000 0.247 885 D C 0.019 176.309 176.300 -0.016 0.000 1.027 885 D CA -0.266 53.751 54.000 0.028 0.000 0.861 885 D CB 1.572 42.403 40.800 0.052 0.000 1.202 885 D HN 0.324 nan 8.370 nan 0.000 0.453 886 S N 0.917 116.606 115.700 -0.020 0.000 2.592 886 S HA -0.029 4.441 4.470 0.000 0.000 0.256 886 S C 0.841 175.412 174.600 -0.047 0.000 1.369 886 S CA -0.456 57.705 58.200 -0.066 0.000 0.984 886 S CB 0.558 63.727 63.200 -0.053 0.000 0.919 886 S HN 0.385 nan 8.310 nan 0.000 0.576 887 D N 1.389 121.755 120.400 -0.057 0.000 2.077 887 D HA -0.118 4.522 4.640 0.000 0.000 0.193 887 D C 1.931 178.211 176.300 -0.035 0.000 0.989 887 D CA 1.414 55.389 54.000 -0.043 0.000 0.831 887 D CB -0.598 40.176 40.800 -0.044 0.000 0.979 887 D HN 0.651 nan 8.370 nan 0.000 0.449 888 I N -0.956 119.591 120.570 -0.037 0.000 2.479 888 I HA -0.214 3.956 4.170 0.000 0.000 0.258 888 I C 1.667 177.756 176.117 -0.047 0.000 1.165 888 I CA 0.921 62.198 61.300 -0.038 0.000 1.422 888 I CB -0.489 37.487 38.000 -0.039 0.000 1.087 888 I HN -0.074 nan 8.210 nan 0.000 0.441 889 I N 2.243 122.785 120.570 -0.047 0.000 2.454 889 I HA -0.214 3.956 4.170 0.000 0.000 0.254 889 I C 3.006 179.105 176.117 -0.029 0.000 1.156 889 I CA 1.406 62.671 61.300 -0.059 0.000 1.433 889 I CB -1.529 36.466 38.000 -0.010 0.000 1.082 889 I HN 0.345 nan 8.210 nan 0.000 0.432 890 A N 0.615 123.425 122.820 -0.018 0.000 1.858 890 A HA -0.143 4.177 4.320 0.000 0.000 0.216 890 A C 1.741 179.316 177.584 -0.015 0.000 1.190 890 A CA 1.135 53.166 52.037 -0.009 0.000 0.617 890 A CB -0.225 18.768 19.000 -0.012 0.000 0.827 890 A HN 0.211 nan 8.150 nan 0.000 0.443 891 K N 0.000 120.386 120.400 -0.023 0.000 2.780 891 K HA 0.000 4.320 4.320 0.000 0.000 0.191 891 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 891 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 891 K HN 0.000 nan 8.250 nan 0.000 0.543