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 3mm0_1_M DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIXXXGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.635 176.600 0.058 0.000 0.988 3 K CA 0.000 56.311 56.287 0.039 0.000 0.838 3 K CB 0.000 32.522 32.500 0.037 0.000 1.064 4 c N 2.717 121.358 118.600 0.069 0.000 2.773 4 c HA 0.318 4.888 4.570 0.000 0.000 0.442 4 c C 0.361 174.490 174.090 0.065 0.000 1.028 4 c CA 0.181 56.566 56.329 0.094 0.000 1.164 4 c CB -1.951 40.602 42.510 0.073 0.000 1.593 4 c HN 0.418 nan 8.230 nan 0.000 0.557 5 S N 1.861 117.603 115.700 0.070 0.000 2.462 5 S HA 0.400 4.870 4.470 0.000 0.000 0.294 5 S C 0.763 175.393 174.600 0.050 0.000 1.144 5 S CA -0.722 57.494 58.200 0.027 0.000 1.088 5 S CB 0.602 63.813 63.200 0.018 0.000 1.009 5 S HN 0.486 nan 8.310 nan 0.000 0.484 6 L N 4.471 125.626 121.223 -0.113 0.000 2.450 6 L HA 0.068 4.408 4.340 0.000 0.000 0.224 6 L C 1.515 178.383 176.870 -0.003 0.000 1.149 6 L CA 1.132 55.845 54.840 -0.211 0.000 0.816 6 L CB -1.453 40.100 42.059 -0.844 0.000 0.932 6 L HN 0.742 nan 8.230 nan 0.000 0.449 7 T N -0.215 114.312 114.554 -0.044 0.000 2.848 7 T HA 0.346 4.696 4.350 0.000 0.000 0.340 7 T C 0.845 175.528 174.700 -0.028 0.000 1.091 7 T CA 0.783 62.863 62.100 -0.034 0.000 1.123 7 T CB -0.010 68.838 68.868 -0.033 0.000 1.042 7 T HN 0.653 nan 8.240 nan 0.000 0.544 8 G N 1.437 110.192 108.800 -0.074 0.000 2.632 8 G HA2 -0.108 3.852 3.960 0.000 0.000 0.224 8 G HA3 -0.108 3.852 3.960 0.000 0.000 0.224 8 G C -0.865 173.942 174.900 -0.156 0.000 1.341 8 G CA -0.069 44.935 45.100 -0.159 0.000 0.880 8 G HN 0.969 nan 8.290 nan 0.000 0.566 9 K N -1.438 118.788 120.400 -0.290 0.000 2.371 9 K HA 0.724 5.044 4.320 0.000 0.000 0.251 9 K C -1.522 174.905 176.600 -0.289 0.000 0.934 9 K CA -1.026 55.165 56.287 -0.159 0.000 0.798 9 K CB 2.247 34.688 32.500 -0.098 0.000 1.204 9 K HN 0.543 nan 8.250 nan 0.000 0.427 10 W N 0.490 121.780 121.300 -0.017 0.000 2.882 10 W HA 0.454 5.114 4.660 0.000 0.000 0.345 10 W C -0.347 176.245 176.519 0.122 0.000 1.125 10 W CA -0.673 56.723 57.345 0.085 0.000 1.167 10 W CB 2.425 31.984 29.460 0.166 0.000 1.431 10 W HN 0.528 nan 8.180 nan 0.000 0.543 11 T N 2.054 116.820 114.554 0.353 0.000 2.863 11 T HA 0.490 4.840 4.350 0.000 0.000 0.285 11 T C -0.658 174.028 174.700 -0.024 0.000 1.009 11 T CA -0.564 61.609 62.100 0.122 0.000 0.989 11 T CB 0.432 69.326 68.868 0.043 0.000 1.004 11 T HN 0.500 nan 8.240 nan 0.000 0.455 12 N N 1.801 120.307 118.700 -0.323 0.000 2.457 12 N HA 0.326 5.066 4.740 0.000 0.000 0.290 12 N C 0.757 176.131 175.510 -0.227 0.000 1.232 12 N CA -0.739 51.980 53.050 -0.551 0.000 0.852 12 N CB 0.779 38.374 38.487 -1.486 0.000 1.313 12 N HN 0.554 nan 8.380 nan 0.000 0.522 13 D N -0.344 119.971 120.400 -0.142 0.000 2.417 13 D HA -0.143 4.497 4.640 0.000 0.000 0.225 13 D C 0.505 176.794 176.300 -0.019 0.000 0.983 13 D CA 0.625 54.608 54.000 -0.028 0.000 0.949 13 D CB -0.071 40.757 40.800 0.046 0.000 0.879 13 D HN 0.340 nan 8.370 nan 0.000 0.520 14 L N -0.844 120.353 121.223 -0.044 0.000 2.906 14 L HA 0.346 4.686 4.340 0.000 0.000 0.255 14 L C 1.807 178.664 176.870 -0.022 0.000 1.166 14 L CA 0.492 55.324 54.840 -0.014 0.000 0.977 14 L CB 0.363 42.430 42.059 0.014 0.000 1.313 14 L HN 0.278 nan 8.230 nan 0.000 0.549 15 G N -1.115 107.659 108.800 -0.044 0.000 2.179 15 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 15 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 15 G C 0.687 175.553 174.900 -0.058 0.000 0.977 15 G CA 0.481 45.556 45.100 -0.042 0.000 0.641 15 G HN 0.315 nan 8.290 nan 0.000 0.533 16 S N 0.282 115.936 115.700 -0.077 0.000 2.585 16 S HA 0.565 5.035 4.470 0.000 0.000 0.273 16 S C 0.227 174.738 174.600 -0.149 0.000 1.339 16 S CA -0.068 58.066 58.200 -0.110 0.000 1.028 16 S CB 0.846 64.011 63.200 -0.057 0.000 0.906 16 S HN 0.479 nan 8.310 nan 0.000 0.528 17 N N 1.503 120.079 118.700 -0.208 0.000 2.238 17 N HA 0.643 5.384 4.740 0.000 0.000 0.302 17 N C -0.697 174.660 175.510 -0.255 0.000 1.072 17 N CA -0.606 52.362 53.050 -0.138 0.000 0.792 17 N CB 1.501 39.940 38.487 -0.080 0.000 1.425 17 N HN 0.655 nan 8.380 nan 0.000 0.478 18 M N -1.052 118.511 119.600 -0.063 0.000 2.575 18 M HA 0.665 5.145 4.480 0.000 0.000 0.284 18 M C -1.452 174.869 176.300 0.035 0.000 1.253 18 M CA -0.433 54.841 55.300 -0.042 0.000 0.861 18 M CB 2.203 34.806 32.600 0.005 0.000 1.733 18 M HN 0.235 nan 8.290 nan 0.000 0.462 19 T N 2.446 117.006 114.554 0.010 0.000 2.876 19 T HA 0.753 5.103 4.350 0.000 0.000 0.289 19 T C -0.945 173.746 174.700 -0.015 0.000 1.014 19 T CA -0.468 61.634 62.100 0.004 0.000 0.986 19 T CB 1.543 70.406 68.868 -0.009 0.000 1.021 19 T HN 0.612 nan 8.240 nan 0.000 0.458 20 I N 2.354 122.910 120.570 -0.024 0.000 2.468 20 I HA 0.445 4.616 4.170 0.000 0.000 0.284 20 I C 0.970 177.069 176.117 -0.030 0.000 1.038 20 I CA -0.579 60.686 61.300 -0.057 0.000 1.083 20 I CB 1.664 39.532 38.000 -0.219 0.000 1.223 20 I HN 0.771 nan 8.210 nan 0.000 0.443 21 G N 3.893 112.698 108.800 0.009 0.000 2.529 21 G HA2 0.490 4.450 3.960 0.000 0.000 0.277 21 G HA3 0.490 4.450 3.960 0.000 0.000 0.277 21 G C 0.215 175.130 174.900 0.025 0.000 1.383 21 G CA -0.239 44.869 45.100 0.013 0.000 1.050 21 G HN 0.770 nan 8.290 nan 0.000 0.526 22 A N -1.490 121.346 122.820 0.027 0.000 2.531 22 A HA 0.393 4.714 4.320 0.000 0.000 0.236 22 A C 0.389 178.015 177.584 0.070 0.000 1.062 22 A CA 0.359 52.416 52.037 0.032 0.000 0.760 22 A CB 0.291 19.305 19.000 0.022 0.000 0.995 22 A HN 1.787 nan 8.150 nan 0.000 0.501 23 V N 3.580 123.537 119.914 0.071 0.000 2.398 23 V HA 0.546 4.666 4.120 0.000 0.000 0.286 23 V C -0.033 176.101 176.094 0.066 0.000 1.026 23 V CA -0.711 61.656 62.300 0.110 0.000 0.868 23 V CB 0.986 32.906 31.823 0.161 0.000 0.982 23 V HN 1.128 nan 8.190 nan 0.000 0.443 24 N N 4.306 123.039 118.700 0.055 0.000 2.418 24 N HA 0.217 4.957 4.740 0.000 0.000 0.283 24 N C 1.301 176.827 175.510 0.026 0.000 1.267 24 N CA 0.052 53.120 53.050 0.030 0.000 0.975 24 N CB 0.365 38.862 38.487 0.018 0.000 1.167 24 N HN 0.817 nan 8.380 nan 0.000 0.581 25 S N -1.329 114.380 115.700 0.016 0.000 2.481 25 S HA -0.222 4.248 4.470 0.000 0.000 0.253 25 S C 1.216 175.822 174.600 0.011 0.000 0.998 25 S CA 1.006 59.214 58.200 0.014 0.000 0.972 25 S CB -0.442 62.763 63.200 0.008 0.000 0.751 25 S HN 0.643 nan 8.310 nan 0.000 0.515 26 R N -0.643 119.862 120.500 0.008 0.000 2.419 26 R HA 0.311 4.651 4.340 0.000 0.000 0.235 26 R C 1.402 177.697 176.300 -0.009 0.000 0.899 26 R CA 0.471 56.568 56.100 -0.006 0.000 1.048 26 R CB 0.666 30.956 30.300 -0.017 0.000 1.182 26 R HN 0.532 nan 8.270 nan 0.000 0.544 27 G N 1.591 110.404 108.800 0.021 0.000 2.163 27 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 27 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 27 G C -0.429 174.525 174.900 0.090 0.000 0.991 27 G CA -0.346 44.788 45.100 0.056 0.000 0.653 27 G HN 0.324 nan 8.290 nan 0.000 0.518 28 E N -0.141 120.071 120.200 0.021 0.000 2.204 28 E HA 0.711 5.061 4.350 0.000 0.000 0.276 28 E C -0.171 176.427 176.600 -0.005 0.000 0.974 28 E CA -0.892 55.443 56.400 -0.110 0.000 0.815 28 E CB 1.202 30.817 29.700 -0.143 0.000 1.119 28 E HN 0.568 nan 8.360 nan 0.000 0.393 29 F N -1.693 118.240 119.950 -0.029 0.000 2.613 29 F HA 0.695 5.222 4.527 0.000 0.000 0.314 29 F C -0.614 175.151 175.800 -0.057 0.000 1.075 29 F CA -1.069 56.903 58.000 -0.047 0.000 0.945 29 F CB 1.380 40.338 39.000 -0.069 0.000 1.310 29 F HN 0.117 nan 8.300 nan 0.000 0.467 30 T N 0.882 115.526 114.554 0.151 0.000 2.855 30 T HA 0.806 5.156 4.350 0.000 0.000 0.281 30 T C -0.121 174.646 174.700 0.112 0.000 1.007 30 T CA -0.557 61.585 62.100 0.069 0.000 1.009 30 T CB 1.573 70.454 68.868 0.022 0.000 0.983 30 T HN 1.129 nan 8.240 nan 0.000 0.455 31 G N 0.823 109.658 108.800 0.057 0.000 2.725 31 G HA2 0.732 4.692 3.960 0.000 0.000 0.288 31 G HA3 0.732 4.692 3.960 0.000 0.000 0.288 31 G C -0.856 174.054 174.900 0.017 0.000 1.399 31 G CA -0.793 44.319 45.100 0.019 0.000 0.859 31 G HN 0.842 nan 8.290 nan 0.000 0.479 32 T N -2.659 111.914 114.554 0.032 0.000 2.908 32 T HA 0.676 5.026 4.350 0.000 0.000 0.290 32 T C -1.587 173.190 174.700 0.128 0.000 1.034 32 T CA -0.759 61.384 62.100 0.073 0.000 1.010 32 T CB 2.165 71.068 68.868 0.058 0.000 1.068 32 T HN 0.711 nan 8.240 nan 0.000 0.481 33 Y N 1.758 122.081 120.300 0.040 0.000 2.322 33 Y HA 0.565 5.115 4.550 0.000 0.000 0.324 33 Y C -1.525 174.489 175.900 0.190 0.000 1.027 33 Y CA -1.536 56.620 58.100 0.093 0.000 1.179 33 Y CB 0.958 39.458 38.460 0.066 0.000 1.136 33 Y HN 0.699 nan 8.280 nan 0.000 0.449 34 I N 5.420 125.972 120.570 -0.031 0.000 2.276 34 I HA 0.150 4.320 4.170 0.000 0.000 0.290 34 I C 0.701 176.811 176.117 -0.012 0.000 1.109 34 I CA -0.158 61.176 61.300 0.058 0.000 1.229 34 I CB 0.768 38.772 38.000 0.007 0.000 1.452 34 I HN 0.607 nan 8.210 nan 0.000 0.497 35 T N 3.959 118.743 114.554 0.384 0.000 2.946 35 T HA 0.157 4.507 4.350 0.000 0.000 0.312 35 T C 1.237 176.024 174.700 0.144 0.000 1.066 35 T CA 0.336 62.706 62.100 0.451 0.000 1.138 35 T CB 0.666 69.862 68.868 0.546 0.000 1.014 35 T HN 0.710 nan 8.240 nan 0.000 0.544 36 A N 4.206 127.077 122.820 0.086 0.000 2.238 36 A HA 0.516 4.836 4.320 0.000 0.000 0.210 36 A C 0.723 178.307 177.584 -0.000 0.000 1.179 36 A CA 0.047 52.094 52.037 0.017 0.000 0.827 36 A CB 0.335 19.333 19.000 -0.004 0.000 0.856 36 A HN 0.699 nan 8.150 nan 0.000 0.488 37 V N -2.146 117.772 119.914 0.006 0.000 3.159 37 V HA 0.838 4.958 4.120 0.000 0.000 0.308 37 V C -0.625 175.420 176.094 -0.082 0.000 1.190 37 V CA 0.113 62.392 62.300 -0.036 0.000 1.037 37 V CB 2.090 33.898 31.823 -0.025 0.000 1.060 37 V HN 0.946 nan 8.190 nan 0.000 0.437 38 A N 2.064 124.827 122.820 -0.095 0.000 2.573 38 A HA 0.540 4.860 4.320 0.000 0.000 0.310 38 A C -0.143 177.391 177.584 -0.085 0.000 1.142 38 A CA 0.279 52.242 52.037 -0.123 0.000 0.620 38 A CB 0.355 19.329 19.000 -0.044 0.000 1.382 38 A HN 0.653 nan 8.150 nan 0.000 0.545 39 D N 0.054 120.413 120.400 -0.068 0.000 2.201 39 D HA 0.040 4.680 4.640 0.000 0.000 0.209 39 D C -0.348 175.940 176.300 -0.020 0.000 0.961 39 D CA 1.173 55.145 54.000 -0.045 0.000 0.861 39 D CB 0.006 40.772 40.800 -0.056 0.000 0.997 39 D HN 0.388 nan 8.370 nan 0.000 0.486 40 N N 1.342 120.048 118.700 0.010 0.000 2.816 40 N HA 0.187 4.927 4.740 0.000 0.000 0.236 40 N C -1.998 173.468 175.510 -0.073 0.000 1.076 40 N CA -1.399 51.646 53.050 -0.009 0.000 0.902 40 N CB 1.770 40.271 38.487 0.023 0.000 1.149 40 N HN -0.094 nan 8.380 nan 0.000 0.506 41 P HA -0.122 nan 4.420 nan 0.000 0.216 41 P C 1.526 178.730 177.300 -0.161 0.000 1.153 41 P CA 1.139 64.159 63.100 -0.133 0.000 0.858 41 P CB 0.245 31.895 31.700 -0.084 0.000 0.789 42 G N -0.410 108.325 108.800 -0.109 0.000 2.517 42 G HA2 -0.292 3.669 3.960 0.000 0.000 0.222 42 G HA3 -0.292 3.669 3.960 0.000 0.000 0.222 42 G C 1.489 176.303 174.900 -0.143 0.000 1.109 42 G CA 0.960 46.000 45.100 -0.100 0.000 0.746 42 G HN 0.273 nan 8.290 nan 0.000 0.576 43 N N -0.015 118.562 118.700 -0.205 0.000 2.392 43 N HA 0.113 4.854 4.740 0.000 0.000 0.177 43 N C 1.047 176.209 175.510 -0.580 0.000 1.066 43 N CA -0.203 52.699 53.050 -0.247 0.000 0.895 43 N CB 0.283 38.722 38.487 -0.080 0.000 0.988 43 N HN 0.303 nan 8.380 nan 0.000 0.457 44 I N 1.775 121.822 120.570 -0.871 0.000 2.993 44 I HA -0.159 4.011 4.170 0.000 0.000 0.301 44 I C 0.541 176.350 176.117 -0.514 0.000 1.229 44 I CA 0.783 61.369 61.300 -1.189 0.000 1.435 44 I CB 0.168 37.800 38.000 -0.614 0.000 1.328 44 I HN 0.131 nan 8.210 nan 0.000 0.584 45 T N 3.404 117.831 114.554 -0.212 0.000 2.853 45 T HA 0.378 4.728 4.350 0.000 0.000 0.311 45 T C -0.445 174.415 174.700 0.267 0.000 1.307 45 T CA -1.057 61.105 62.100 0.103 0.000 1.019 45 T CB 1.070 70.052 68.868 0.189 0.000 1.264 45 T HN 0.375 nan 8.240 nan 0.000 0.497 46 L N 2.358 123.695 121.223 0.189 0.000 2.640 46 L HA 0.214 4.554 4.340 0.000 0.000 0.280 46 L C 0.092 177.117 176.870 0.258 0.000 1.229 46 L CA 0.495 55.458 54.840 0.206 0.000 0.919 46 L CB 0.317 42.450 42.059 0.124 0.000 1.168 46 L HN 0.827 nan 8.230 nan 0.000 0.496 47 S N 5.607 121.489 115.700 0.302 0.000 2.532 47 S HA 0.586 5.056 4.470 0.000 0.000 0.301 47 S C -2.329 172.333 174.600 0.103 0.000 1.083 47 S CA -1.108 57.219 58.200 0.212 0.000 1.025 47 S CB 2.052 65.402 63.200 0.251 0.000 1.056 47 S HN 0.474 nan 8.310 nan 0.000 0.494 48 P HA 0.467 nan 4.420 nan 0.000 0.276 48 P C -1.128 176.139 177.300 -0.054 0.000 1.261 48 P CA -0.651 62.448 63.100 -0.001 0.000 0.800 48 P CB 0.823 32.516 31.700 -0.011 0.000 1.066 49 L N 0.241 121.440 121.223 -0.040 0.000 2.482 49 L HA 0.583 4.923 4.340 0.000 0.000 0.263 49 L C -1.927 174.916 176.870 -0.046 0.000 0.957 49 L CA -0.841 53.970 54.840 -0.047 0.000 0.836 49 L CB 1.630 43.644 42.059 -0.076 0.000 1.324 49 L HN 0.243 nan 8.230 nan 0.000 0.406 50 L N 4.661 125.860 121.223 -0.041 0.000 2.476 50 L HA 0.820 5.160 4.340 0.000 0.000 0.269 50 L C -0.353 176.405 176.870 -0.187 0.000 0.965 50 L CA -0.305 54.447 54.840 -0.146 0.000 0.845 50 L CB 1.978 43.966 42.059 -0.118 0.000 1.259 50 L HN 0.863 nan 8.230 nan 0.000 0.403 51 G N 3.738 112.136 108.800 -0.671 0.000 2.788 51 G HA2 0.790 4.750 3.960 0.000 0.000 0.293 51 G HA3 0.790 4.750 3.960 0.000 0.000 0.293 51 G C -1.610 172.705 174.900 -0.975 0.000 1.392 51 G CA -0.479 44.220 45.100 -0.669 0.000 0.810 51 G HN 0.385 nan 8.290 nan 0.000 0.508 52 I N 0.350 120.701 120.570 -0.364 0.000 2.610 52 I HA 0.333 4.504 4.170 0.000 0.000 0.289 52 I C -0.759 175.496 176.117 0.230 0.000 1.163 52 I CA -0.789 60.444 61.300 -0.110 0.000 1.044 52 I CB 2.331 40.267 38.000 -0.107 0.000 1.251 52 I HN 0.741 nan 8.210 nan 0.000 0.424 53 Q N 4.614 124.622 119.800 0.348 0.000 2.348 53 Q HA 0.549 4.889 4.340 0.000 0.000 0.271 53 Q C -0.835 175.248 176.000 0.138 0.000 1.067 53 Q CA -0.846 55.159 55.803 0.336 0.000 0.839 53 Q CB 2.122 31.061 28.738 0.335 0.000 1.354 53 Q HN 0.505 nan 8.270 nan 0.000 0.447 58 R N 1.385 121.945 120.500 0.100 0.000 2.159 58 R HA 0.073 4.413 4.340 0.000 0.000 0.237 58 R C 0.524 176.847 176.300 0.038 0.000 1.131 58 R CA 1.341 57.479 56.100 0.063 0.000 0.982 58 R CB 0.061 30.397 30.300 0.061 0.000 0.868 58 R HN 0.147 nan 8.270 nan 0.000 0.453 59 A N -0.593 122.250 122.820 0.038 0.000 2.294 59 A HA 0.266 4.586 4.320 0.000 0.000 0.330 59 A C 0.851 178.445 177.584 0.016 0.000 1.133 59 A CA -0.310 51.731 52.037 0.008 0.000 0.836 59 A CB 1.224 20.204 19.000 -0.034 0.000 1.190 59 A HN 0.252 nan 8.150 nan 0.000 0.492 60 S N -0.079 115.623 115.700 0.004 0.000 2.501 60 S HA 0.037 4.507 4.470 0.000 0.000 0.220 60 S C 0.434 175.031 174.600 -0.005 0.000 0.997 60 S CA 0.437 58.644 58.200 0.012 0.000 0.919 60 S CB -0.064 63.146 63.200 0.018 0.000 0.778 60 S HN 0.672 nan 8.310 nan 0.000 0.523 61 Q N 2.600 122.371 119.800 -0.049 0.000 2.815 61 Q HA 0.370 4.710 4.340 0.000 0.000 0.329 61 Q C -2.782 173.131 176.000 -0.145 0.000 1.037 61 Q CA -2.081 53.640 55.803 -0.137 0.000 1.002 61 Q CB 1.264 29.863 28.738 -0.232 0.000 1.274 61 Q HN 0.427 nan 8.270 nan 0.000 0.452 62 P HA 0.019 nan 4.420 nan 0.000 0.275 62 P C 0.038 177.378 177.300 0.066 0.000 1.228 62 P CA -0.069 63.052 63.100 0.036 0.000 0.786 62 P CB 1.185 32.967 31.700 0.138 0.000 0.927 63 T N 2.193 116.778 114.554 0.053 0.000 2.899 63 T HA 0.562 4.912 4.350 0.000 0.000 0.295 63 T C -0.363 174.471 174.700 0.223 0.000 1.033 63 T CA 0.072 62.185 62.100 0.021 0.000 1.084 63 T CB -0.420 68.433 68.868 -0.025 0.000 0.979 63 T HN 0.372 nan 8.240 nan 0.000 0.532 64 F N -0.295 119.712 119.950 0.095 0.000 2.711 64 F HA 0.822 5.350 4.527 0.000 0.000 0.313 64 F C -0.278 175.590 175.800 0.112 0.000 1.141 64 F CA -1.256 56.829 58.000 0.141 0.000 0.941 64 F CB 1.089 40.190 39.000 0.169 0.000 1.349 64 F HN 0.725 nan 8.300 nan 0.000 0.464 65 G N 0.427 109.439 108.800 0.352 0.000 2.659 65 G HA2 0.729 4.689 3.960 0.000 0.000 0.296 65 G HA3 0.729 4.689 3.960 0.000 0.000 0.296 65 G C -2.125 172.993 174.900 0.364 0.000 1.369 65 G CA -0.881 44.335 45.100 0.193 0.000 0.937 65 G HN 1.124 nan 8.290 nan 0.000 0.485 66 F N -1.458 118.648 119.950 0.260 0.000 2.715 66 F HA 0.884 5.411 4.527 0.000 0.000 0.318 66 F C -0.635 175.226 175.800 0.102 0.000 1.141 66 F CA -1.337 56.740 58.000 0.129 0.000 0.950 66 F CB 1.657 40.772 39.000 0.192 0.000 1.374 66 F HN 0.443 nan 8.300 nan 0.000 0.477 67 T N 1.644 116.364 114.554 0.277 0.000 2.879 67 T HA 0.598 4.948 4.350 0.000 0.000 0.290 67 T C -1.271 173.448 174.700 0.032 0.000 0.993 67 T CA -0.537 61.608 62.100 0.074 0.000 0.975 67 T CB 1.653 70.506 68.868 -0.025 0.000 0.981 67 T HN 0.594 nan 8.240 nan 0.000 0.439 68 V N 4.578 124.400 119.914 -0.153 0.000 2.427 68 V HA 0.445 4.565 4.120 0.000 0.000 0.286 68 V C 0.418 176.113 176.094 -0.665 0.000 1.034 68 V CA -0.956 61.055 62.300 -0.481 0.000 0.893 68 V CB 1.561 32.780 31.823 -1.007 0.000 0.982 68 V HN 0.795 nan 8.190 nan 0.000 0.452 69 N N 4.339 122.742 118.700 -0.495 0.000 2.546 69 N HA 0.208 4.948 4.740 0.000 0.000 0.238 69 N C -0.820 174.476 175.510 -0.357 0.000 0.984 69 N CA -0.558 52.259 53.050 -0.387 0.000 0.935 69 N CB 0.671 39.047 38.487 -0.184 0.000 1.122 69 N HN 0.705 nan 8.380 nan 0.000 0.510 70 W N 4.054 125.240 121.300 -0.190 0.000 2.812 70 W HA 0.057 4.717 4.660 0.000 0.000 0.376 70 W C 1.405 177.706 176.519 -0.362 0.000 1.309 70 W CA -0.734 56.374 57.345 -0.394 0.000 1.479 70 W CB 0.288 29.350 29.460 -0.663 0.000 1.595 70 W HN 0.386 nan 8.180 nan 0.000 0.508 71 K N 2.342 122.767 120.400 0.041 0.000 2.616 71 K HA -0.081 4.239 4.320 0.000 0.000 0.192 71 K C 0.690 177.392 176.600 0.170 0.000 1.031 71 K CA 0.753 57.098 56.287 0.096 0.000 1.004 71 K CB -0.388 32.203 32.500 0.152 0.000 0.810 71 K HN 0.579 nan 8.250 nan 0.000 0.497 72 F N -2.865 117.179 119.950 0.157 0.000 2.838 72 F HA 0.396 4.923 4.527 0.000 0.000 0.329 72 F C -0.076 175.769 175.800 0.074 0.000 1.116 72 F CA -0.864 57.195 58.000 0.098 0.000 1.155 72 F CB -0.093 38.956 39.000 0.083 0.000 1.106 72 F HN -0.088 nan 8.300 nan 0.000 0.538 73 S N -0.904 114.656 115.700 -0.233 0.000 2.685 73 S HA 0.380 4.850 4.470 0.000 0.000 0.282 73 S C 0.008 174.568 174.600 -0.067 0.000 1.159 73 S CA -0.736 57.379 58.200 -0.141 0.000 0.833 73 S CB 1.645 64.681 63.200 -0.274 0.000 1.151 73 S HN 0.224 nan 8.310 nan 0.000 0.485 74 E N 0.774 120.951 120.200 -0.038 0.000 2.463 74 E HA 0.127 4.477 4.350 0.000 0.000 0.191 74 E C 0.291 176.883 176.600 -0.013 0.000 1.083 74 E CA 0.127 56.515 56.400 -0.020 0.000 0.872 74 E CB 0.146 29.837 29.700 -0.016 0.000 0.966 74 E HN 0.630 nan 8.360 nan 0.000 0.491 75 S N -1.032 114.671 115.700 0.005 0.000 2.671 75 S HA 0.574 5.044 4.470 0.000 0.000 0.299 75 S C -0.275 174.459 174.600 0.223 0.000 1.116 75 S CA -0.702 57.537 58.200 0.065 0.000 0.912 75 S CB 2.581 65.787 63.200 0.011 0.000 1.130 75 S HN -0.129 nan 8.310 nan 0.000 0.501 76 T N 1.688 116.344 114.554 0.170 0.000 2.916 76 T HA 0.672 5.023 4.350 0.000 0.000 0.298 76 T C -1.195 173.544 174.700 0.065 0.000 1.031 76 T CA -0.457 61.663 62.100 0.034 0.000 0.993 76 T CB 1.811 70.642 68.868 -0.061 0.000 1.045 76 T HN 0.737 nan 8.240 nan 0.000 0.454 77 T N 2.442 116.946 114.554 -0.084 0.000 2.824 77 T HA 0.649 4.999 4.350 0.000 0.000 0.282 77 T C -0.145 174.399 174.700 -0.262 0.000 0.993 77 T CA -0.709 61.319 62.100 -0.120 0.000 0.967 77 T CB 1.243 70.095 68.868 -0.026 0.000 0.960 77 T HN 0.591 nan 8.240 nan 0.000 0.441 78 V N 0.657 120.418 119.914 -0.254 0.000 2.581 78 V HA 0.838 4.958 4.120 0.000 0.000 0.303 78 V C -1.191 174.684 176.094 -0.366 0.000 1.041 78 V CA -1.044 61.123 62.300 -0.221 0.000 0.907 78 V CB 1.116 32.869 31.823 -0.118 0.000 0.994 78 V HN 0.746 nan 8.190 nan 0.000 0.442 79 F N 2.299 122.029 119.950 -0.366 0.000 2.507 79 F HA 0.785 5.312 4.527 0.000 0.000 0.325 79 F C 0.646 176.203 175.800 -0.405 0.000 1.116 79 F CA -0.204 57.559 58.000 -0.396 0.000 0.930 79 F CB 2.466 40.916 39.000 -0.917 0.000 1.146 79 F HN 0.879 nan 8.300 nan 0.000 0.447 80 T N -0.274 114.230 114.554 -0.084 0.000 2.916 80 T HA 0.996 5.346 4.350 0.000 0.000 0.292 80 T C -0.238 174.267 174.700 -0.326 0.000 1.064 80 T CA -0.556 61.389 62.100 -0.257 0.000 1.011 80 T CB 2.081 70.824 68.868 -0.207 0.000 1.152 80 T HN 1.077 nan 8.240 nan 0.000 0.510 81 G N -0.127 108.243 108.800 -0.718 0.000 2.367 81 G HA2 0.444 4.404 3.960 0.000 0.000 0.272 81 G HA3 0.444 4.404 3.960 0.000 0.000 0.272 81 G C -2.107 172.301 174.900 -0.821 0.000 1.271 81 G CA -0.668 44.114 45.100 -0.531 0.000 0.893 81 G HN 0.917 nan 8.290 nan 0.000 0.485 82 Q N -1.262 118.382 119.800 -0.261 0.000 2.397 82 Q HA 0.554 4.894 4.340 0.000 0.000 0.275 82 Q C -0.999 175.073 176.000 0.120 0.000 1.090 82 Q CA -0.727 54.988 55.803 -0.146 0.000 0.809 82 Q CB 2.502 31.010 28.738 -0.383 0.000 1.362 82 Q HN 0.874 nan 8.270 nan 0.000 0.431 83 c N 4.469 123.130 118.600 0.101 0.000 2.499 83 c HA 0.611 5.181 4.570 0.000 0.000 0.386 83 c C -0.853 173.160 174.090 -0.129 0.000 1.293 83 c CA -0.250 56.122 56.329 0.072 0.000 1.884 83 c CB -1.266 41.272 42.510 0.047 0.000 2.509 83 c HN 0.727 nan 8.230 nan 0.000 0.566 84 F N 4.776 124.807 119.950 0.135 0.000 2.639 84 F HA 0.800 5.327 4.527 0.000 0.000 0.339 84 F C 0.493 176.358 175.800 0.109 0.000 1.071 84 F CA -0.793 57.270 58.000 0.106 0.000 0.994 84 F CB 1.083 40.139 39.000 0.093 0.000 1.341 84 F HN 0.310 nan 8.300 nan 0.000 0.498 90 K N 0.608 121.055 120.400 0.079 0.000 2.400 90 K HA 0.807 5.127 4.320 0.000 0.000 0.246 90 K C -0.253 176.432 176.600 0.143 0.000 0.995 90 K CA -1.071 55.270 56.287 0.089 0.000 0.840 90 K CB 2.029 34.570 32.500 0.068 0.000 1.293 90 K HN 0.302 nan 8.250 nan 0.000 0.445 91 E N 0.316 120.616 120.200 0.167 0.000 2.360 91 E HA 0.305 4.655 4.350 0.000 0.000 0.269 91 E C -1.032 175.787 176.600 0.365 0.000 1.022 91 E CA -0.550 56.018 56.400 0.281 0.000 0.887 91 E CB 1.434 31.340 29.700 0.344 0.000 0.990 91 E HN 0.372 nan 8.360 nan 0.000 0.426 92 V N 4.821 124.966 119.914 0.385 0.000 2.932 92 V HA 0.438 4.558 4.120 0.000 0.000 0.307 92 V C -1.824 174.498 176.094 0.380 0.000 1.147 92 V CA -0.717 61.812 62.300 0.382 0.000 0.951 92 V CB 1.527 33.519 31.823 0.282 0.000 1.031 92 V HN 0.533 nan 8.190 nan 0.000 0.426 93 L N 6.506 127.937 121.223 0.348 0.000 2.345 93 L HA 0.620 4.961 4.340 0.000 0.000 0.274 93 L C -0.347 176.795 176.870 0.452 0.000 0.999 93 L CA -0.753 54.298 54.840 0.352 0.000 0.849 93 L CB 1.624 43.736 42.059 0.089 0.000 1.220 93 L HN 0.510 nan 8.230 nan 0.000 0.422 94 K N 3.151 123.819 120.400 0.446 0.000 2.211 94 K HA 0.587 4.907 4.320 0.000 0.000 0.275 94 K C -0.037 176.755 176.600 0.320 0.000 1.024 94 K CA -0.236 56.260 56.287 0.348 0.000 0.887 94 K CB 2.108 34.754 32.500 0.243 0.000 1.084 94 K HN 0.698 nan 8.250 nan 0.000 0.463 95 T N 0.330 115.093 114.554 0.348 0.000 2.956 95 T HA 0.593 4.943 4.350 0.000 0.000 0.312 95 T C -0.158 174.738 174.700 0.327 0.000 1.151 95 T CA -0.944 61.337 62.100 0.301 0.000 1.024 95 T CB 1.254 70.400 68.868 0.463 0.000 1.140 95 T HN 0.358 nan 8.240 nan 0.000 0.473 96 M N 2.566 122.272 119.600 0.176 0.000 2.705 96 M HA 0.733 5.213 4.480 0.000 0.000 0.311 96 M C -0.880 175.451 176.300 0.051 0.000 1.214 96 M CA -0.859 54.482 55.300 0.069 0.000 0.920 96 M CB 2.237 34.811 32.600 -0.045 0.000 1.687 96 M HN 0.846 nan 8.290 nan 0.000 0.481 97 W N 0.826 122.113 121.300 -0.021 0.000 3.047 97 W HA 0.767 5.427 4.660 0.000 0.000 0.341 97 W C -2.810 173.600 176.519 -0.182 0.000 1.225 97 W CA -0.995 56.206 57.345 -0.239 0.000 1.150 97 W CB 0.892 29.972 29.460 -0.633 0.000 1.470 97 W HN 0.516 nan 8.180 nan 0.000 0.578 98 L N 3.075 124.485 121.223 0.312 0.000 2.409 98 L HA 0.451 4.791 4.340 0.000 0.000 0.272 98 L C -0.911 176.108 176.870 0.248 0.000 0.980 98 L CA -0.968 54.036 54.840 0.274 0.000 0.826 98 L CB 1.885 43.983 42.059 0.066 0.000 1.268 98 L HN 0.321 nan 8.230 nan 0.000 0.407 99 L N 3.786 125.191 121.223 0.303 0.000 2.313 99 L HA 0.630 4.970 4.340 0.000 0.000 0.283 99 L C -0.443 176.471 176.870 0.074 0.000 1.013 99 L CA -0.302 54.596 54.840 0.096 0.000 0.816 99 L CB 1.348 43.375 42.059 -0.053 0.000 1.236 99 L HN 0.549 nan 8.230 nan 0.000 0.419 100 R N 3.238 123.764 120.500 0.044 0.000 2.265 100 R HA 0.628 4.968 4.340 0.000 0.000 0.328 100 R C -0.930 175.367 176.300 -0.004 0.000 0.969 100 R CA -0.090 56.017 56.100 0.011 0.000 0.832 100 R CB 0.996 31.296 30.300 0.000 0.000 1.139 100 R HN 0.804 nan 8.270 nan 0.000 0.457 101 S N 1.681 117.361 115.700 -0.034 0.000 2.632 101 S HA 0.311 4.781 4.470 0.000 0.000 0.271 101 S C -0.507 174.061 174.600 -0.052 0.000 1.260 101 S CA -0.622 57.549 58.200 -0.049 0.000 1.010 101 S CB 1.357 64.515 63.200 -0.071 0.000 0.965 101 S HN 0.688 nan 8.310 nan 0.000 0.534 102 S N 1.485 117.157 115.700 -0.046 0.000 2.537 102 S HA 0.506 4.976 4.470 0.000 0.000 0.275 102 S C -0.060 174.507 174.600 -0.055 0.000 1.272 102 S CA -0.763 57.412 58.200 -0.043 0.000 1.050 102 S CB -0.149 63.034 63.200 -0.029 0.000 0.961 102 S HN 0.609 nan 8.310 nan 0.000 0.496 103 V N 2.871 122.750 119.914 -0.057 0.000 3.193 103 V HA 0.626 4.746 4.120 0.000 0.000 0.320 103 V C 0.662 176.738 176.094 -0.031 0.000 1.112 103 V CA -0.866 61.400 62.300 -0.057 0.000 1.026 103 V CB 1.318 33.092 31.823 -0.083 0.000 1.128 103 V HN 0.873 nan 8.190 nan 0.000 0.452 104 N N 0.164 118.852 118.700 -0.019 0.000 2.414 104 N HA 0.121 4.861 4.740 0.000 0.000 0.177 104 N C -0.351 175.159 175.510 0.001 0.000 1.062 104 N CA 0.720 53.766 53.050 -0.007 0.000 0.890 104 N CB 0.542 39.028 38.487 -0.002 0.000 1.070 104 N HN 0.955 nan 8.380 nan 0.000 0.454 105 D N -0.224 120.179 120.400 0.006 0.000 2.481 105 D HA 0.223 4.863 4.640 0.000 0.000 0.244 105 D C 0.833 177.147 176.300 0.022 0.000 1.057 105 D CA -0.611 53.400 54.000 0.018 0.000 0.848 105 D CB 1.942 42.760 40.800 0.029 0.000 1.388 105 D HN -0.136 nan 8.370 nan 0.000 0.475 106 I N 2.487 123.073 120.570 0.026 0.000 2.423 106 I HA -0.056 4.114 4.170 0.000 0.000 0.254 106 I C 1.758 177.915 176.117 0.066 0.000 1.151 106 I CA 1.589 62.909 61.300 0.034 0.000 1.421 106 I CB 0.007 38.025 38.000 0.029 0.000 1.079 106 I HN 0.629 nan 8.210 nan 0.000 0.431 107 G N -0.591 108.257 108.800 0.081 0.000 2.509 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 107 G C 0.897 175.940 174.900 0.239 0.000 1.124 107 G CA 0.715 45.895 45.100 0.134 0.000 0.776 107 G HN 0.370 nan 8.290 nan 0.000 0.547 108 D N -0.557 119.933 120.400 0.150 0.000 2.342 108 D HA 0.120 4.760 4.640 0.000 0.000 0.221 108 D C 1.444 177.619 176.300 -0.208 0.000 1.101 108 D CA -0.084 53.965 54.000 0.082 0.000 0.837 108 D CB 0.385 41.185 40.800 0.000 0.000 0.938 108 D HN 0.127 nan 8.370 nan 0.000 0.508 109 D N 0.108 120.492 120.400 -0.027 0.000 2.123 109 D HA -0.147 4.493 4.640 0.000 0.000 0.200 109 D C 1.894 178.103 176.300 -0.151 0.000 0.976 109 D CA 0.740 54.690 54.000 -0.082 0.000 0.831 109 D CB -0.116 40.697 40.800 0.022 0.000 0.974 109 D HN 0.332 nan 8.370 nan 0.000 0.469 110 W N 1.965 123.267 121.300 0.004 0.000 2.296 110 W HA -0.292 4.368 4.660 0.000 0.000 0.282 110 W C 0.916 177.439 176.519 0.007 0.000 1.207 110 W CA 1.555 58.902 57.345 0.004 0.000 1.183 110 W CB -1.033 28.429 29.460 0.003 0.000 1.135 110 W HN 0.255 nan 8.180 nan 0.000 0.557 111 K N -0.064 119.728 120.400 -1.013 0.000 2.374 111 K HA 0.575 4.895 4.320 0.000 0.000 0.202 111 K C 1.689 177.997 176.600 -0.486 0.000 1.040 111 K CA 0.620 56.306 56.287 -1.003 0.000 1.085 111 K CB -0.154 31.177 32.500 -1.949 0.000 0.873 111 K HN -0.070 nan 8.250 nan 0.000 0.539 112 A N 1.060 123.677 122.820 -0.339 0.000 2.259 112 A HA 0.110 4.430 4.320 0.000 0.000 0.208 112 A C 0.039 177.561 177.584 -0.104 0.000 1.201 112 A CA 0.200 52.119 52.037 -0.197 0.000 0.824 112 A CB -0.166 18.743 19.000 -0.152 0.000 0.838 112 A HN 0.224 nan 8.150 nan 0.000 0.485 113 T N 0.507 115.013 114.554 -0.081 0.000 2.840 113 T HA 0.478 4.828 4.350 0.000 0.000 0.287 113 T C -0.309 174.403 174.700 0.021 0.000 0.991 113 T CA -0.453 61.639 62.100 -0.014 0.000 0.964 113 T CB 1.328 70.194 68.868 -0.004 0.000 0.954 113 T HN 0.393 nan 8.240 nan 0.000 0.438 114 R N 1.288 121.838 120.500 0.084 0.000 2.668 114 R HA 0.823 5.163 4.340 0.000 0.000 0.279 114 R C -0.910 175.507 176.300 0.195 0.000 0.976 114 R CA -0.830 55.357 56.100 0.146 0.000 0.978 114 R CB 2.021 32.455 30.300 0.223 0.000 1.133 114 R HN 0.398 nan 8.270 nan 0.000 0.484 115 V N 1.173 121.070 119.914 -0.028 0.000 2.823 115 V HA 0.903 5.023 4.120 0.000 0.000 0.312 115 V C -0.374 175.075 176.094 -1.075 0.000 1.072 115 V CA -0.029 62.017 62.300 -0.424 0.000 0.937 115 V CB 1.776 33.449 31.823 -0.249 0.000 1.013 115 V HN 0.938 nan 8.190 nan 0.000 0.430 116 G N 3.807 111.304 108.800 -2.172 0.000 2.894 116 G HA2 0.679 4.639 3.960 0.000 0.000 0.164 116 G HA3 0.679 4.639 3.960 0.000 0.000 0.164 116 G C -1.325 172.881 174.900 -1.157 0.000 1.180 116 G CA 0.168 44.280 45.100 -1.645 0.000 0.997 116 G HN 1.674 nan 8.290 nan 0.000 0.572 117 Y N -1.770 118.136 120.300 -0.656 0.000 2.732 117 Y HA 0.748 5.298 4.550 0.000 0.000 0.342 117 Y C -1.424 174.733 175.900 0.429 0.000 1.203 117 Y CA -1.441 56.614 58.100 -0.076 0.000 1.092 117 Y CB 0.725 39.157 38.460 -0.047 0.000 1.345 117 Y HN 0.677 nan 8.280 nan 0.000 0.458 118 N N 0.210 119.310 118.700 0.667 0.000 2.823 118 N HA 0.757 5.497 4.740 0.000 0.000 0.251 118 N C -2.206 173.633 175.510 0.548 0.000 1.392 118 N CA -0.761 52.615 53.050 0.543 0.000 0.864 118 N CB 2.717 41.558 38.487 0.590 0.000 1.481 118 N HN 0.698 nan 8.380 nan 0.000 0.508 119 I N 1.524 122.278 120.570 0.308 0.000 2.500 119 I HA 0.406 4.576 4.170 0.000 0.000 0.286 119 I C -1.433 174.788 176.117 0.173 0.000 1.063 119 I CA -0.326 61.167 61.300 0.321 0.000 1.062 119 I CB 1.206 39.349 38.000 0.240 0.000 1.223 119 I HN 0.339 nan 8.210 nan 0.000 0.435 120 F N 3.371 123.460 119.950 0.231 0.000 2.492 120 F HA 0.654 5.181 4.527 0.000 0.000 0.327 120 F C 0.320 176.334 175.800 0.357 0.000 1.079 120 F CA -0.442 57.708 58.000 0.249 0.000 0.967 120 F CB 2.421 41.504 39.000 0.138 0.000 1.169 120 F HN 0.212 nan 8.300 nan 0.000 0.472 121 T N 2.259 117.164 114.554 0.585 0.000 2.909 121 T HA 0.415 4.765 4.350 0.000 0.000 0.299 121 T C -0.257 174.649 174.700 0.342 0.000 1.073 121 T CA -1.041 61.337 62.100 0.462 0.000 0.999 121 T CB 1.625 70.625 68.868 0.219 0.000 1.098 121 T HN 0.395 nan 8.240 nan 0.000 0.477 122 R N 0.845 121.322 120.500 -0.039 0.000 2.861 122 R HA 0.466 4.806 4.340 0.000 0.000 0.268 122 R C -0.314 175.860 176.300 -0.211 0.000 1.027 122 R CA -0.497 55.312 56.100 -0.485 0.000 1.163 122 R CB 0.240 30.174 30.300 -0.610 0.000 1.060 122 R HN 0.408 nan 8.270 nan 0.000 0.483 123 L N 0.000 121.073 121.223 -0.249 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.759 54.840 -0.134 0.000 0.813 123 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502