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 2hgp_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.110 63.100 0.016 0.000 0.800 2 P CB 0.000 31.706 31.700 0.011 0.000 0.726 3 R N 0.882 121.401 120.500 0.033 0.000 3.348 3 R HA 0.154 4.494 4.340 0.000 0.000 0.158 3 R C -0.245 176.080 176.300 0.042 0.000 0.857 3 R CA 1.451 57.578 56.100 0.046 0.000 0.759 3 R CB -0.980 29.357 30.300 0.062 0.000 1.107 3 R HN 0.735 nan 8.270 nan 0.000 0.271 4 S N 1.793 117.522 115.700 0.048 0.000 2.545 4 S HA 0.458 4.928 4.470 0.000 0.000 0.259 4 S C -0.743 173.885 174.600 0.046 0.000 1.092 4 S CA -1.100 57.125 58.200 0.042 0.000 1.054 4 S CB 0.852 64.072 63.200 0.032 0.000 1.146 4 S HN 0.486 nan 8.310 nan 0.000 0.447 5 L N 3.669 124.921 121.223 0.049 0.000 2.448 5 L HA 0.385 4.725 4.340 0.000 0.000 0.257 5 L C 0.763 177.659 176.870 0.044 0.000 1.504 5 L CA -0.893 53.979 54.840 0.052 0.000 0.852 5 L CB 0.666 42.770 42.059 0.074 0.000 1.051 5 L HN 0.717 nan 8.230 nan 0.000 0.518 6 K N 1.006 121.425 120.400 0.032 0.000 2.387 6 K HA -0.292 4.028 4.320 0.000 0.000 0.175 6 K C 0.028 176.645 176.600 0.029 0.000 0.685 6 K CA 1.928 58.231 56.287 0.026 0.000 0.957 6 K CB -0.417 32.094 32.500 0.018 0.000 0.476 6 K HN 0.381 nan 8.250 nan 0.000 0.940 7 K N 0.928 121.345 120.400 0.028 0.000 2.404 7 K HA 0.384 4.704 4.320 0.000 0.000 0.257 7 K C -0.461 176.165 176.600 0.043 0.000 1.026 7 K CA 0.123 56.429 56.287 0.031 0.000 0.951 7 K CB 1.676 34.190 32.500 0.023 0.000 1.203 7 K HN 0.662 nan 8.250 nan 0.000 0.446 8 G N 1.748 110.578 108.800 0.049 0.000 2.636 8 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 8 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 8 G C -0.006 174.951 174.900 0.096 0.000 1.018 8 G CA -0.752 44.387 45.100 0.065 0.000 1.308 8 G HN 0.407 nan 8.290 nan 0.000 0.514 9 V N 3.321 123.290 119.914 0.091 0.000 2.539 9 V HA 0.143 4.263 4.120 0.000 0.000 0.300 9 V C 1.393 177.592 176.094 0.175 0.000 1.019 9 V CA 0.166 62.538 62.300 0.121 0.000 1.160 9 V CB -0.045 31.833 31.823 0.091 0.000 0.901 9 V HN 0.573 nan 8.190 nan 0.000 0.481 10 F N 5.671 125.637 119.950 0.026 0.000 2.532 10 F HA 0.314 4.841 4.527 0.000 0.000 0.323 10 F C 0.965 176.780 175.800 0.025 0.000 1.234 10 F CA 0.190 58.205 58.000 0.025 0.000 1.323 10 F CB 0.863 39.882 39.000 0.030 0.000 1.183 10 F HN 0.197 nan 8.300 nan 0.000 0.589 11 V N 1.737 121.373 119.914 -0.464 0.000 3.823 11 V HA 0.077 4.197 4.120 0.000 0.000 0.511 11 V C -1.095 174.711 176.094 -0.479 0.000 1.722 11 V CA -0.488 61.619 62.300 -0.321 0.000 2.032 11 V CB -0.912 30.797 31.823 -0.189 0.000 1.128 11 V HN 0.887 nan 8.190 nan 0.000 0.581 12 D N 1.399 121.220 120.400 -0.967 0.000 8.353 12 D HA -0.233 4.407 4.640 0.000 0.000 0.247 12 D C 0.679 176.785 176.300 -0.324 0.000 2.195 12 D CA 1.708 55.331 54.000 -0.629 0.000 1.953 12 D CB 0.280 41.034 40.800 -0.075 0.000 0.942 12 D HN 0.584 nan 8.370 nan 0.000 0.667 13 D N 0.125 120.411 120.400 -0.191 0.000 2.346 13 D HA -0.030 4.610 4.640 0.000 0.000 0.206 13 D C 1.447 177.727 176.300 -0.034 0.000 1.001 13 D CA 0.491 54.425 54.000 -0.110 0.000 0.871 13 D CB 0.226 40.967 40.800 -0.098 0.000 0.943 13 D HN 0.512 nan 8.370 nan 0.000 0.518 14 H N 0.066 119.130 119.070 -0.010 0.000 2.426 14 H HA -0.121 4.435 4.556 0.000 0.000 0.298 14 H C 2.022 177.362 175.328 0.021 0.000 1.107 14 H CA 1.718 57.783 56.048 0.029 0.000 1.298 14 H CB 0.161 29.963 29.762 0.068 0.000 1.377 14 H HN 0.362 nan 8.280 nan 0.000 0.519 15 L N -1.767 119.523 121.223 0.111 0.000 2.115 15 L HA -0.003 4.337 4.340 0.000 0.000 0.200 15 L C 2.262 179.124 176.870 -0.012 0.000 1.094 15 L CA 0.305 55.167 54.840 0.037 0.000 0.769 15 L CB -1.056 41.002 42.059 -0.002 0.000 0.931 15 L HN -0.124 nan 8.230 nan 0.000 0.455 16 L N 1.298 122.491 121.223 -0.050 0.000 2.017 16 L HA -0.330 4.010 4.340 0.000 0.000 0.234 16 L C 2.859 179.700 176.870 -0.049 0.000 1.097 16 L CA 2.641 57.442 54.840 -0.065 0.000 0.816 16 L CB -1.666 40.334 42.059 -0.098 0.000 0.914 16 L HN 0.764 nan 8.230 nan 0.000 0.444 17 E N -0.249 119.922 120.200 -0.047 0.000 2.149 17 E HA -0.350 4.000 4.350 0.000 0.000 0.215 17 E C 2.058 178.639 176.600 -0.032 0.000 1.055 17 E CA 2.399 58.775 56.400 -0.040 0.000 0.870 17 E CB -0.537 29.136 29.700 -0.045 0.000 0.764 17 E HN 0.373 nan 8.360 nan 0.000 0.463 18 K N 0.501 120.889 120.400 -0.021 0.000 2.031 18 K HA -0.004 4.316 4.320 0.000 0.000 0.205 18 K C 2.165 178.737 176.600 -0.048 0.000 1.049 18 K CA 1.244 57.516 56.287 -0.024 0.000 0.939 18 K CB -0.784 31.713 32.500 -0.006 0.000 0.717 18 K HN 0.165 nan 8.250 nan 0.000 0.438 19 V N 0.758 120.641 119.914 -0.052 0.000 2.278 19 V HA -0.220 3.900 4.120 0.000 0.000 0.251 19 V C 1.669 177.714 176.094 -0.082 0.000 1.062 19 V CA 1.745 64.000 62.300 -0.074 0.000 1.038 19 V CB -0.291 31.499 31.823 -0.055 0.000 0.646 19 V HN 0.381 nan 8.190 nan 0.000 0.447 20 L N 0.139 121.326 121.223 -0.060 0.000 2.341 20 L HA 0.008 4.348 4.340 0.000 0.000 0.185 20 L C 2.185 179.022 176.870 -0.055 0.000 1.091 20 L CA 1.612 56.420 54.840 -0.053 0.000 0.899 20 L CB -0.489 41.545 42.059 -0.041 0.000 1.357 20 L HN 0.726 nan 8.230 nan 0.000 0.535 21 E N -0.799 119.375 120.200 -0.044 0.000 3.780 21 E HA -0.461 3.889 4.350 0.000 0.000 0.213 21 E C 1.700 178.271 176.600 -0.048 0.000 1.128 21 E CA 2.554 58.930 56.400 -0.040 0.000 1.859 21 E CB -1.661 28.019 29.700 -0.032 0.000 1.756 21 E HN 0.656 nan 8.360 nan 0.000 0.308 22 L N 2.088 123.278 121.223 -0.056 0.000 2.127 22 L HA -0.128 4.212 4.340 0.000 0.000 0.211 22 L C 2.385 179.203 176.870 -0.086 0.000 1.089 22 L CA 1.943 56.744 54.840 -0.065 0.000 0.757 22 L CB -0.485 41.532 42.059 -0.070 0.000 0.899 22 L HN 0.313 nan 8.230 nan 0.000 0.434 23 N N 0.145 118.785 118.700 -0.100 0.000 2.635 23 N HA -0.152 4.588 4.740 0.000 0.000 0.191 23 N C 1.338 176.802 175.510 -0.077 0.000 1.155 23 N CA 0.819 53.795 53.050 -0.123 0.000 0.927 23 N CB 0.189 38.605 38.487 -0.119 0.000 0.976 23 N HN 0.547 nan 8.380 nan 0.000 0.448 24 A N 1.987 124.771 122.820 -0.059 0.000 1.824 24 A HA -0.136 4.184 4.320 0.000 0.000 0.215 24 A C 1.614 179.176 177.584 -0.038 0.000 1.244 24 A CA 1.380 53.393 52.037 -0.040 0.000 0.604 24 A CB -0.587 18.393 19.000 -0.033 0.000 0.900 24 A HN 0.406 nan 8.150 nan 0.000 0.455 25 K N 0.544 120.921 120.400 -0.038 0.000 2.773 25 K HA 0.352 4.672 4.320 0.000 0.000 0.222 25 K C 0.897 177.473 176.600 -0.040 0.000 0.985 25 K CA 0.802 57.069 56.287 -0.033 0.000 1.126 25 K CB -1.550 30.931 32.500 -0.031 0.000 0.919 25 K HN 1.248 nan 8.250 nan 0.000 0.487 26 G N -0.399 108.373 108.800 -0.048 0.000 2.509 26 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 26 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 26 G C -0.149 174.700 174.900 -0.085 0.000 1.152 26 G CA 0.234 45.302 45.100 -0.053 0.000 0.951 26 G HN 0.487 nan 8.290 nan 0.000 0.559 27 E N -0.781 119.375 120.200 -0.074 0.000 3.446 27 E HA 0.700 5.050 4.350 0.000 0.000 0.229 27 E C 0.793 177.348 176.600 -0.075 0.000 0.740 27 E CA -0.108 56.237 56.400 -0.093 0.000 1.531 27 E CB 1.062 30.713 29.700 -0.082 0.000 1.891 27 E HN 0.717 nan 8.360 nan 0.000 0.383 28 K N -0.582 119.772 120.400 -0.077 0.000 1.223 28 K HA -0.013 4.307 4.320 0.000 0.000 0.086 28 K C -0.379 176.172 176.600 -0.080 0.000 2.287 28 K CA 0.398 56.644 56.287 -0.068 0.000 0.941 28 K CB -0.060 32.405 32.500 -0.058 0.000 2.528 28 K HN 0.588 nan 8.250 nan 0.000 0.317 29 R N -0.309 120.133 120.500 -0.096 0.000 4.097 29 R HA -0.112 4.228 4.340 0.000 0.000 0.348 29 R C -0.722 175.519 176.300 -0.098 0.000 0.241 29 R CA 0.574 56.608 56.100 -0.109 0.000 1.138 29 R CB -1.134 29.093 30.300 -0.123 0.000 1.130 29 R HN 0.201 nan 8.270 nan 0.000 0.496 30 L N 1.816 122.979 121.223 -0.100 0.000 3.505 30 L HA -0.178 4.162 4.340 0.000 0.000 0.392 30 L C -0.301 176.483 176.870 -0.143 0.000 1.042 30 L CA 0.696 55.466 54.840 -0.118 0.000 0.788 30 L CB -0.047 41.940 42.059 -0.119 0.000 1.235 30 L HN 0.246 nan 8.230 nan 0.000 0.694 31 I N 6.756 127.231 120.570 -0.159 0.000 2.697 31 I HA 0.063 4.233 4.170 0.000 0.000 0.279 31 I C 0.496 176.447 176.117 -0.277 0.000 1.171 31 I CA -0.540 60.661 61.300 -0.165 0.000 1.135 31 I CB 0.739 38.680 38.000 -0.099 0.000 1.445 31 I HN 0.650 nan 8.210 nan 0.000 0.541 32 K N 2.295 122.412 120.400 -0.472 0.000 3.609 32 K HA -0.164 4.157 4.320 0.000 0.000 0.225 32 K C 0.478 176.533 176.600 -0.907 0.000 0.828 32 K CA 0.235 55.946 56.287 -0.961 0.000 1.127 32 K CB -1.497 30.106 32.500 -1.495 0.000 1.599 32 K HN 0.641 nan 8.250 nan 0.000 0.352 33 T N -1.616 112.667 114.554 -0.452 0.000 2.848 33 T HA -0.119 4.231 4.350 0.000 0.000 0.340 33 T C 0.507 175.085 174.700 -0.203 0.000 1.091 33 T CA -0.063 61.911 62.100 -0.210 0.000 1.123 33 T CB 0.482 69.294 68.868 -0.093 0.000 1.042 33 T HN 0.643 nan 8.240 nan 0.000 0.544 34 W N -0.100 121.244 121.300 0.073 0.000 4.359 34 W HA 0.280 4.940 4.660 0.000 0.000 0.200 34 W C 1.551 178.096 176.519 0.044 0.000 1.068 34 W CA 0.019 57.416 57.345 0.086 0.000 1.787 34 W CB -0.261 29.199 29.460 -0.000 0.000 0.717 34 W HN 0.634 nan 8.180 nan 0.000 0.930 35 S N 3.501 119.323 115.700 0.202 0.000 3.700 35 S HA 0.111 4.581 4.470 0.000 0.000 0.192 35 S C 1.267 175.927 174.600 0.100 0.000 1.430 35 S CA -0.472 57.794 58.200 0.110 0.000 0.999 35 S CB -0.338 62.877 63.200 0.025 0.000 1.411 35 S HN 0.189 nan 8.310 nan 0.000 0.491 36 R N 1.672 122.232 120.500 0.100 0.000 2.425 36 R HA 0.040 4.380 4.340 0.000 0.000 0.206 36 R C 0.735 177.070 176.300 0.058 0.000 1.117 36 R CA 0.042 56.173 56.100 0.052 0.000 1.098 36 R CB -0.503 29.829 30.300 0.053 0.000 0.843 36 R HN 0.290 nan 8.270 nan 0.000 0.480 37 R N 1.368 121.921 120.500 0.089 0.000 2.341 37 R HA 0.032 4.372 4.340 0.000 0.000 0.213 37 R C 0.921 177.286 176.300 0.109 0.000 1.082 37 R CA 0.503 56.671 56.100 0.113 0.000 1.017 37 R CB -0.686 29.703 30.300 0.149 0.000 0.860 37 R HN 0.350 nan 8.270 nan 0.000 0.473 38 S N -0.330 115.398 115.700 0.047 0.000 2.614 38 S HA -0.017 4.453 4.470 0.000 0.000 0.251 38 S C 0.165 174.770 174.600 0.008 0.000 1.388 38 S CA 0.414 58.607 58.200 -0.012 0.000 0.973 38 S CB 0.525 63.679 63.200 -0.077 0.000 0.926 38 S HN 0.240 nan 8.310 nan 0.000 0.580 39 T N 2.731 117.272 114.554 -0.021 0.000 3.418 39 T HA 0.334 4.684 4.350 0.000 0.000 0.315 39 T C 0.055 174.723 174.700 -0.053 0.000 1.447 39 T CA -0.371 61.737 62.100 0.014 0.000 1.641 39 T CB -0.580 68.316 68.868 0.048 0.000 0.904 39 T HN 0.567 nan 8.240 nan 0.000 0.640 40 I N 2.207 122.710 120.570 -0.111 0.000 3.288 40 I HA -0.074 4.096 4.170 0.000 0.000 0.319 40 I C 0.713 176.767 176.117 -0.106 0.000 1.188 40 I CA 0.526 61.741 61.300 -0.141 0.000 1.443 40 I CB -0.087 37.780 38.000 -0.222 0.000 1.290 40 I HN 0.236 nan 8.210 nan 0.000 0.560 41 V N 0.247 120.112 119.914 -0.082 0.000 3.187 41 V HA 0.425 4.545 4.120 0.000 0.000 0.303 41 V C -2.405 173.669 176.094 -0.033 0.000 1.529 41 V CA -1.588 60.672 62.300 -0.066 0.000 1.042 41 V CB 0.458 32.248 31.823 -0.056 0.000 1.089 41 V HN 0.530 nan 8.190 nan 0.000 0.471 42 P HA -0.351 nan 4.420 nan 0.000 0.253 42 P C 1.513 178.832 177.300 0.032 0.000 0.872 42 P CA 2.263 65.363 63.100 0.000 0.000 1.093 42 P CB -0.220 31.480 31.700 -0.000 0.000 0.776 43 E N -0.040 120.191 120.200 0.051 0.000 2.355 43 E HA -0.270 4.080 4.350 0.000 0.000 0.209 43 E C 1.537 178.292 176.600 0.258 0.000 1.050 43 E CA 2.013 58.484 56.400 0.118 0.000 0.843 43 E CB -0.725 29.013 29.700 0.063 0.000 0.742 43 E HN 0.389 nan 8.360 nan 0.000 0.489 44 M N 0.556 120.252 119.600 0.160 0.000 2.629 44 M HA -0.054 4.426 4.480 0.000 0.000 0.257 44 M C 0.605 176.960 176.300 0.093 0.000 1.071 44 M CA 0.216 55.649 55.300 0.222 0.000 1.077 44 M CB -0.030 32.609 32.600 0.066 0.000 1.423 44 M HN -0.188 nan 8.290 nan 0.000 0.508 45 V N 2.089 121.994 119.914 -0.015 0.000 2.409 45 V HA 0.186 4.306 4.120 0.000 0.000 0.270 45 V C 1.093 176.882 176.094 -0.508 0.000 1.019 45 V CA 0.533 62.739 62.300 -0.158 0.000 1.066 45 V CB -0.763 31.028 31.823 -0.052 0.000 1.021 45 V HN 0.764 nan 8.190 nan 0.000 0.476 46 G N 4.318 112.854 108.800 -0.440 0.000 2.520 46 G HA2 -0.143 3.817 3.960 0.000 0.000 0.264 46 G HA3 -0.143 3.817 3.960 0.000 0.000 0.264 46 G C -0.312 174.354 174.900 -0.390 0.000 1.140 46 G CA -0.279 44.692 45.100 -0.216 0.000 1.012 46 G HN 0.870 nan 8.290 nan 0.000 0.511 47 H N -1.190 118.075 119.070 0.325 0.000 2.966 47 H HA 0.743 5.299 4.556 0.000 0.000 0.330 47 H C -0.381 174.930 175.328 -0.028 0.000 1.292 47 H CA -0.163 55.884 56.048 -0.001 0.000 1.127 47 H CB 1.429 31.189 29.762 -0.004 0.000 1.863 47 H HN 0.211 nan 8.280 nan 0.000 0.543 48 T N 2.298 116.843 114.554 -0.014 0.000 2.841 48 T HA 0.654 5.004 4.350 0.000 0.000 0.283 48 T C 0.294 174.974 174.700 -0.034 0.000 1.000 48 T CA -0.728 61.351 62.100 -0.034 0.000 0.977 48 T CB 0.915 69.701 68.868 -0.136 0.000 0.979 48 T HN 0.539 nan 8.240 nan 0.000 0.446 49 I N -1.077 119.473 120.570 -0.034 0.000 2.913 49 I HA 0.891 5.061 4.170 0.000 0.000 0.302 49 I C -0.982 175.061 176.117 -0.123 0.000 1.246 49 I CA -1.712 59.531 61.300 -0.094 0.000 1.010 49 I CB 2.007 39.958 38.000 -0.082 0.000 1.259 49 I HN 0.649 nan 8.210 nan 0.000 0.434 50 A N 4.605 127.274 122.820 -0.251 0.000 2.316 50 A HA 0.624 4.944 4.320 0.000 0.000 0.311 50 A C -0.175 177.301 177.584 -0.180 0.000 1.339 50 A CA -0.502 51.375 52.037 -0.268 0.000 0.960 50 A CB 0.047 18.696 19.000 -0.585 0.000 1.152 50 A HN 0.540 nan 8.150 nan 0.000 0.547 51 V N 3.278 123.189 119.914 -0.005 0.000 2.508 51 V HA 0.018 4.138 4.120 0.000 0.000 0.281 51 V C -0.111 176.100 176.094 0.196 0.000 1.041 51 V CA -0.061 62.274 62.300 0.058 0.000 1.016 51 V CB 0.138 31.997 31.823 0.060 0.000 0.984 51 V HN 0.699 nan 8.190 nan 0.000 0.478 52 Y N 5.595 125.924 120.300 0.048 0.000 2.383 52 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 52 Y C 0.997 176.918 175.900 0.035 0.000 0.986 52 Y CA -1.619 56.496 58.100 0.026 0.000 1.175 52 Y CB 0.942 39.367 38.460 -0.057 0.000 1.152 52 Y HN 0.818 nan 8.280 nan 0.000 0.511 53 N N 2.442 120.819 118.700 -0.538 0.000 2.251 53 N HA 0.310 5.050 4.740 0.000 0.000 0.217 53 N C 0.987 176.153 175.510 -0.573 0.000 1.124 53 N CA 0.432 53.239 53.050 -0.404 0.000 0.843 53 N CB 0.854 39.220 38.487 -0.202 0.000 1.024 53 N HN 0.814 nan 8.380 nan 0.000 0.501 54 G N 0.235 108.294 108.800 -1.235 0.000 2.352 54 G HA2 -0.280 3.680 3.960 0.000 0.000 0.204 54 G HA3 -0.280 3.680 3.960 0.000 0.000 0.204 54 G C 0.627 175.249 174.900 -0.464 0.000 1.004 54 G CA 0.246 44.939 45.100 -0.678 0.000 0.648 54 G HN 0.449 nan 8.290 nan 0.000 0.491 55 K N -0.716 119.388 120.400 -0.493 0.000 2.611 55 K HA 0.207 4.527 4.320 0.000 0.000 0.209 55 K C -0.262 176.440 176.600 0.169 0.000 1.658 55 K CA 0.051 56.368 56.287 0.051 0.000 1.080 55 K CB 0.350 32.858 32.500 0.013 0.000 1.430 55 K HN 0.251 nan 8.250 nan 0.000 0.596 56 Q N 0.568 120.330 119.800 -0.063 0.000 2.306 56 Q HA 0.262 4.602 4.340 0.000 0.000 0.265 56 Q C -1.077 175.036 176.000 0.189 0.000 1.022 56 Q CA -0.450 55.394 55.803 0.069 0.000 0.853 56 Q CB 1.565 30.311 28.738 0.013 0.000 1.327 56 Q HN 0.156 nan 8.270 nan 0.000 0.449 57 H N 1.219 120.384 119.070 0.158 0.000 2.683 57 H HA 0.274 4.830 4.556 0.000 0.000 0.270 57 H C -0.534 174.804 175.328 0.018 0.000 1.201 57 H CA -0.583 55.507 56.048 0.069 0.000 1.277 57 H CB 0.416 30.160 29.762 -0.030 0.000 1.400 57 H HN 0.319 nan 8.280 nan 0.000 0.504 58 V N 3.002 123.005 119.914 0.148 0.000 2.439 58 V HA 0.322 4.442 4.120 0.000 0.000 0.271 58 V C -2.329 173.792 176.094 0.045 0.000 1.040 58 V CA -1.912 60.435 62.300 0.079 0.000 1.002 58 V CB 0.998 32.861 31.823 0.067 0.000 1.000 58 V HN 0.421 nan 8.190 nan 0.000 0.477 59 P HA 0.248 nan 4.420 nan 0.000 0.271 59 P C -0.352 176.974 177.300 0.045 0.000 1.380 59 P CA 0.084 63.190 63.100 0.010 0.000 0.992 59 P CB 1.017 32.720 31.700 0.006 0.000 1.230 60 V N 5.680 125.626 119.914 0.053 0.000 2.532 60 V HA 0.289 4.409 4.120 0.000 0.000 0.295 60 V C -0.121 176.075 176.094 0.169 0.000 1.041 60 V CA -0.788 61.576 62.300 0.107 0.000 0.926 60 V CB 1.735 33.621 31.823 0.104 0.000 0.992 60 V HN 0.452 nan 8.190 nan 0.000 0.457 61 Y N 5.045 125.362 120.300 0.029 0.000 2.350 61 Y HA 0.640 5.190 4.550 0.000 0.000 0.338 61 Y C -0.376 175.539 175.900 0.026 0.000 0.961 61 Y CA -1.018 57.094 58.100 0.019 0.000 1.100 61 Y CB 1.664 40.130 38.460 0.010 0.000 1.179 61 Y HN 0.650 nan 8.280 nan 0.000 0.454 62 I N 5.482 126.259 120.570 0.345 0.000 2.488 62 I HA 0.441 4.611 4.170 0.000 0.000 0.299 62 I C -0.939 175.117 176.117 -0.102 0.000 0.984 62 I CA 0.000 61.357 61.300 0.095 0.000 1.250 62 I CB 1.528 39.592 38.000 0.106 0.000 1.389 62 I HN 0.655 nan 8.210 nan 0.000 0.488 63 T N 5.585 120.076 114.554 -0.105 0.000 2.900 63 T HA 0.197 4.547 4.350 0.000 0.000 0.295 63 T C 0.288 174.952 174.700 -0.059 0.000 1.044 63 T CA -0.385 61.624 62.100 -0.151 0.000 0.995 63 T CB 1.925 70.666 68.868 -0.212 0.000 1.072 63 T HN 0.815 nan 8.240 nan 0.000 0.473 64 E N 2.414 122.577 120.200 -0.062 0.000 2.592 64 E HA -0.395 3.955 4.350 0.000 0.000 0.223 64 E C 1.469 178.073 176.600 0.008 0.000 0.839 64 E CA 2.439 58.824 56.400 -0.027 0.000 1.008 64 E CB -0.331 29.354 29.700 -0.025 0.000 1.096 64 E HN 0.824 nan 8.360 nan 0.000 0.512 65 N N 1.257 119.968 118.700 0.018 0.000 2.661 65 N HA -0.209 4.531 4.740 0.000 0.000 0.196 65 N C 1.655 177.250 175.510 0.142 0.000 1.129 65 N CA 2.042 55.127 53.050 0.058 0.000 0.938 65 N CB -0.560 37.948 38.487 0.036 0.000 0.966 65 N HN 0.501 nan 8.380 nan 0.000 0.450 66 M N -3.394 116.293 119.600 0.144 0.000 2.300 66 M HA 0.243 4.723 4.480 0.000 0.000 0.313 66 M C 0.947 177.487 176.300 0.400 0.000 0.988 66 M CA -0.269 55.194 55.300 0.272 0.000 1.012 66 M CB 0.294 32.961 32.600 0.111 0.000 1.586 66 M HN -0.184 nan 8.290 nan 0.000 0.562 67 V N 2.330 122.348 119.914 0.174 0.000 2.215 67 V HA -0.147 3.973 4.120 0.000 0.000 0.246 67 V C 1.722 177.823 176.094 0.011 0.000 1.047 67 V CA 2.323 64.684 62.300 0.101 0.000 0.999 67 V CB -1.356 30.466 31.823 -0.001 0.000 0.635 67 V HN 0.674 nan 8.190 nan 0.000 0.450 68 G N 1.895 110.546 108.800 -0.248 0.000 2.588 68 G HA2 0.349 4.309 3.960 0.000 0.000 0.297 68 G HA3 0.349 4.309 3.960 0.000 0.000 0.297 68 G C -0.251 174.260 174.900 -0.649 0.000 0.874 68 G CA 0.169 45.055 45.100 -0.357 0.000 1.607 68 G HN 0.626 nan 8.290 nan 0.000 0.486 69 H N 0.331 119.569 119.070 0.280 0.000 3.037 69 H HA 0.175 4.731 4.556 0.000 0.000 0.336 69 H C -0.437 175.107 175.328 0.360 0.000 1.323 69 H CA -1.128 55.164 56.048 0.407 0.000 1.159 69 H CB 1.319 31.402 29.762 0.535 0.000 1.882 69 H HN 0.426 nan 8.280 nan 0.000 0.535 70 K N 2.898 123.550 120.400 0.421 0.000 2.166 70 K HA -0.024 4.296 4.320 0.000 0.000 0.258 70 K C 1.022 177.774 176.600 0.254 0.000 1.207 70 K CA 0.005 56.452 56.287 0.265 0.000 1.227 70 K CB -0.599 32.035 32.500 0.224 0.000 0.872 70 K HN 0.504 nan 8.250 nan 0.000 0.426 71 L N 2.982 124.114 121.223 -0.152 0.000 2.244 71 L HA -0.429 3.911 4.340 0.000 0.000 0.239 71 L C 2.267 179.130 176.870 -0.013 0.000 1.131 71 L CA 1.975 56.569 54.840 -0.409 0.000 0.854 71 L CB -1.455 40.482 42.059 -0.204 0.000 0.951 71 L HN 1.005 nan 8.230 nan 0.000 0.449 72 G N 0.251 109.121 108.800 0.117 0.000 2.703 72 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 72 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 72 G C 1.064 176.135 174.900 0.285 0.000 1.183 72 G CA 1.318 46.521 45.100 0.172 0.000 0.775 72 G HN 0.766 nan 8.290 nan 0.000 0.615 73 E N 0.073 120.509 120.200 0.394 0.000 2.482 73 E HA 0.060 4.410 4.350 0.000 0.000 0.200 73 E C 0.638 177.361 176.600 0.204 0.000 1.147 73 E CA 0.178 56.725 56.400 0.245 0.000 0.912 73 E CB -0.311 29.438 29.700 0.081 0.000 0.938 73 E HN 0.509 nan 8.360 nan 0.000 0.519 74 F N 0.980 120.949 119.950 0.033 0.000 2.661 74 F HA 0.440 4.967 4.527 0.000 0.000 0.306 74 F C 0.549 176.363 175.800 0.025 0.000 1.094 74 F CA -0.832 57.187 58.000 0.031 0.000 1.254 74 F CB 0.863 39.891 39.000 0.047 0.000 1.040 74 F HN 0.071 nan 8.300 nan 0.000 0.562 75 A N 1.789 124.732 122.820 0.205 0.000 2.569 75 A HA 0.594 4.914 4.320 0.000 0.000 0.282 75 A C -2.369 175.253 177.584 0.063 0.000 1.165 75 A CA -1.297 50.807 52.037 0.110 0.000 0.747 75 A CB 0.439 19.495 19.000 0.093 0.000 1.215 75 A HN -0.080 nan 8.150 nan 0.000 0.431 76 P HA 0.019 nan 4.420 nan 0.000 0.272 76 P C 0.317 177.617 177.300 0.001 0.000 1.225 76 P CA 0.596 63.707 63.100 0.019 0.000 0.800 76 P CB 0.703 32.411 31.700 0.014 0.000 0.894 77 T N -1.605 112.946 114.554 -0.005 0.000 3.488 77 T HA 0.182 4.532 4.350 0.000 0.000 0.312 77 T C 0.351 175.041 174.700 -0.016 0.000 0.931 77 T CA -0.305 61.780 62.100 -0.025 0.000 0.982 77 T CB -0.049 68.800 68.868 -0.033 0.000 1.198 77 T HN 0.410 nan 8.240 nan 0.000 0.545 78 R N -0.183 120.318 120.500 0.001 0.000 3.404 78 R HA 0.740 5.080 4.340 0.000 0.000 0.243 78 R C -1.026 175.290 176.300 0.028 0.000 1.474 78 R CA -0.846 55.262 56.100 0.014 0.000 1.018 78 R CB 0.637 30.951 30.300 0.024 0.000 1.568 78 R HN 0.045 nan 8.270 nan 0.000 0.498 79 T N 0.988 115.575 114.554 0.055 0.000 3.894 79 T HA 0.100 4.450 4.350 0.000 0.000 0.196 79 T C -1.888 172.887 174.700 0.125 0.000 0.537 79 T CA -0.462 61.677 62.100 0.064 0.000 0.894 79 T CB -0.321 68.569 68.868 0.037 0.000 1.332 79 T HN 0.473 nan 8.240 nan 0.000 0.505 80 Y N 2.797 123.092 120.300 -0.007 0.000 2.654 80 Y HA 0.784 5.334 4.550 0.000 0.000 0.328 80 Y C 0.902 176.798 175.900 -0.006 0.000 1.174 80 Y CA -1.266 56.830 58.100 -0.006 0.000 1.293 80 Y CB 0.685 39.141 38.460 -0.007 0.000 1.464 80 Y HN 0.610 nan 8.280 nan 0.000 0.559 81 R N 0.000 119.869 120.500 -1.052 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.616 56.100 -0.807 0.000 0.921 81 R CB 0.000 29.704 30.300 -0.994 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535