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 1kpv_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK TVYWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.109 176.000 0.182 0.000 1.003 2 Q CA 0.000 55.914 55.803 0.185 0.000 1.022 2 Q CB 0.000 28.826 28.738 0.147 0.000 1.108 3 K N 1.621 122.175 120.400 0.258 0.000 2.443 3 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 3 K C -0.811 175.904 176.600 0.193 0.000 0.933 3 K CA -0.706 55.697 56.287 0.195 0.000 0.792 3 K CB 2.277 34.884 32.500 0.177 0.000 1.185 3 K HN 0.352 nan 8.250 nan 0.000 0.425 4 T N 4.350 118.974 114.554 0.117 0.000 2.869 4 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 4 T C -2.192 172.499 174.700 -0.014 0.000 0.987 4 T CA -1.254 60.881 62.100 0.059 0.000 1.109 4 T CB 0.513 69.415 68.868 0.056 0.000 0.932 4 T HN 0.355 nan 8.240 nan 0.000 0.518 5 P HA 0.135 nan 4.420 nan 0.000 0.275 5 P C -0.586 176.665 177.300 -0.081 0.000 1.227 5 P CA -0.548 62.481 63.100 -0.118 0.000 0.781 5 P CB 0.652 32.148 31.700 -0.340 0.000 0.906 6 Q N 2.193 121.950 119.800 -0.072 0.000 2.261 6 Q HA 0.439 4.779 4.340 -0.000 0.000 0.252 6 Q C -0.056 175.910 176.000 -0.057 0.000 0.915 6 Q CA -0.246 55.524 55.803 -0.054 0.000 0.915 6 Q CB 1.204 29.908 28.738 -0.057 0.000 1.204 6 Q HN 0.480 nan 8.270 nan 0.000 0.421 7 I N 2.512 123.073 120.570 -0.015 0.000 2.410 7 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 7 I C -0.303 175.865 176.117 0.085 0.000 1.009 7 I CA -0.401 60.904 61.300 0.009 0.000 1.111 7 I CB 1.459 39.448 38.000 -0.019 0.000 1.262 7 I HN 0.288 nan 8.210 nan 0.000 0.443 8 Q N 5.517 125.417 119.800 0.166 0.000 2.330 8 Q HA 0.633 4.973 4.340 -0.000 0.000 0.269 8 Q C -1.271 174.930 176.000 0.336 0.000 1.022 8 Q CA -0.771 55.203 55.803 0.285 0.000 0.796 8 Q CB 3.399 32.358 28.738 0.368 0.000 1.271 8 Q HN 0.408 nan 8.270 nan 0.000 0.450 9 V N 3.786 123.885 119.914 0.309 0.000 2.448 9 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 9 V C -1.083 175.229 176.094 0.364 0.000 1.025 9 V CA -0.792 61.612 62.300 0.173 0.000 0.859 9 V CB 0.357 32.267 31.823 0.145 0.000 0.988 9 V HN 0.734 nan 8.190 nan 0.000 0.431 10 Y N 1.652 121.999 120.300 0.078 0.000 2.604 10 Y HA 0.761 5.311 4.550 -0.000 0.000 0.331 10 Y C -0.270 175.607 175.900 -0.038 0.000 1.158 10 Y CA -1.180 57.004 58.100 0.139 0.000 1.056 10 Y CB 1.007 39.539 38.460 0.120 0.000 1.330 10 Y HN 0.561 nan 8.280 nan 0.000 0.457 11 S N 1.161 116.993 115.700 0.220 0.000 2.654 11 S HA 0.454 4.924 4.470 -0.000 0.000 0.283 11 S C 0.804 175.494 174.600 0.149 0.000 1.180 11 S CA -0.559 57.693 58.200 0.087 0.000 1.021 11 S CB 2.125 65.474 63.200 0.249 0.000 1.018 11 S HN 0.966 nan 8.310 nan 0.000 0.532 12 R N 0.883 121.398 120.500 0.024 0.000 2.081 12 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 12 R C 0.243 176.402 176.300 -0.235 0.000 1.131 12 R CA 1.595 57.618 56.100 -0.130 0.000 0.960 12 R CB -0.447 29.696 30.300 -0.261 0.000 0.856 12 R HN 0.818 nan 8.270 nan 0.000 0.436 13 H N -0.732 118.396 119.070 0.097 0.000 2.621 13 H HA 0.387 4.943 4.556 -0.000 0.000 0.360 13 H C -2.306 173.096 175.328 0.124 0.000 1.163 13 H CA -2.819 53.278 56.048 0.081 0.000 1.194 13 H CB 1.329 31.115 29.762 0.040 0.000 1.649 13 H HN -0.009 nan 8.280 nan 0.000 0.532 14 P HA 0.012 nan 4.420 nan 0.000 0.264 14 P C -2.368 175.054 177.300 0.203 0.000 1.193 14 P CA -0.819 62.401 63.100 0.199 0.000 0.763 14 P CB -0.121 31.658 31.700 0.133 0.000 0.810 15 P HA 0.115 nan 4.420 nan 0.000 0.271 15 P C -0.656 176.722 177.300 0.130 0.000 1.220 15 P CA 0.361 63.614 63.100 0.254 0.000 0.768 15 P CB 0.871 32.844 31.700 0.455 0.000 0.848 16 E N 2.370 122.609 120.200 0.066 0.000 2.216 16 E HA 0.213 4.563 4.350 -0.000 0.000 0.260 16 E C -0.453 176.152 176.600 0.010 0.000 0.880 16 E CA -0.896 55.522 56.400 0.030 0.000 0.765 16 E CB 1.052 30.754 29.700 0.003 0.000 1.174 16 E HN 0.365 nan 8.360 nan 0.000 0.417 17 N N 1.222 119.940 118.700 0.029 0.000 2.357 17 N HA 0.002 4.742 4.740 -0.000 0.000 0.257 17 N C 1.078 176.585 175.510 -0.004 0.000 1.250 17 N CA 1.486 54.551 53.050 0.025 0.000 0.862 17 N CB 0.892 39.404 38.487 0.041 0.000 1.066 17 N HN 0.927 nan 8.380 nan 0.000 0.468 18 G N 0.955 109.744 108.800 -0.018 0.000 2.199 18 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 18 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 18 G C 0.217 175.086 174.900 -0.052 0.000 0.982 18 G CA 0.413 45.497 45.100 -0.027 0.000 0.632 18 G HN 0.631 nan 8.290 nan 0.000 0.529 19 K N 1.322 121.676 120.400 -0.077 0.000 2.265 19 K HA 0.545 4.865 4.320 -0.000 0.000 0.267 19 K C -2.525 173.990 176.600 -0.143 0.000 0.994 19 K CA -2.300 53.931 56.287 -0.093 0.000 0.860 19 K CB 1.691 34.141 32.500 -0.084 0.000 1.099 19 K HN -0.022 nan 8.250 nan 0.000 0.448 20 P HA 0.043 nan 4.420 nan 0.000 0.267 20 P C -0.894 176.339 177.300 -0.112 0.000 1.200 20 P CA -0.053 62.972 63.100 -0.124 0.000 0.772 20 P CB 0.586 32.252 31.700 -0.057 0.000 0.855 21 N N 1.393 120.009 118.700 -0.140 0.000 3.344 21 N HA 0.519 5.259 4.740 -0.000 0.000 0.296 21 N C -1.687 173.896 175.510 0.123 0.000 1.571 21 N CA -0.472 52.568 53.050 -0.018 0.000 0.844 21 N CB 1.179 39.529 38.487 -0.228 0.000 1.718 21 N HN 0.126 nan 8.380 nan 0.000 0.589 22 I N 1.557 122.251 120.570 0.207 0.000 2.569 22 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 22 I C -1.025 175.088 176.117 -0.007 0.000 1.088 22 I CA -0.747 60.635 61.300 0.136 0.000 1.047 22 I CB 2.393 40.399 38.000 0.009 0.000 1.237 22 I HN 0.305 nan 8.210 nan 0.000 0.421 23 L N 7.341 128.362 121.223 -0.336 0.000 2.295 23 L HA 0.544 4.883 4.340 -0.000 0.000 0.285 23 L C -0.676 175.889 176.870 -0.508 0.000 1.035 23 L CA 0.008 54.386 54.840 -0.771 0.000 0.806 23 L CB 0.979 42.121 42.059 -1.528 0.000 1.214 23 L HN 0.499 nan 8.230 nan 0.000 0.426 24 N N 3.317 121.653 118.700 -0.606 0.000 2.314 24 N HA 0.383 5.123 4.740 -0.000 0.000 0.304 24 N C -1.574 173.592 175.510 -0.572 0.000 1.073 24 N CA -0.384 52.302 53.050 -0.607 0.000 0.822 24 N CB 2.117 39.967 38.487 -1.060 0.000 1.280 24 N HN 0.565 nan 8.380 nan 0.000 0.489 25 c N 3.602 122.030 118.600 -0.285 0.000 2.356 25 c HA 0.391 4.961 4.570 -0.000 0.000 0.324 25 c C -0.988 173.154 174.090 0.087 0.000 1.167 25 c CA -0.662 55.602 56.329 -0.107 0.000 1.420 25 c CB -1.378 41.078 42.510 -0.090 0.000 2.036 25 c HN 0.654 nan 8.230 nan 0.000 0.435 26 Y N 5.446 125.769 120.300 0.038 0.000 2.353 26 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 26 Y C -0.355 175.610 175.900 0.108 0.000 0.972 26 Y CA -0.496 57.692 58.100 0.146 0.000 1.157 26 Y CB 1.285 39.938 38.460 0.321 0.000 1.157 26 Y HN 0.519 nan 8.280 nan 0.000 0.495 27 V N 6.553 126.437 119.914 -0.050 0.000 2.357 27 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 27 V C -0.082 175.920 176.094 -0.153 0.000 1.018 27 V CA -0.383 61.849 62.300 -0.113 0.000 0.841 27 V CB 1.185 32.931 31.823 -0.129 0.000 0.991 27 V HN 0.873 nan 8.190 nan 0.000 0.437 28 T N 0.923 115.328 114.554 -0.249 0.000 2.865 28 T HA 0.579 4.929 4.350 -0.000 0.000 0.294 28 T C -0.271 174.211 174.700 -0.363 0.000 1.119 28 T CA -0.639 61.103 62.100 -0.595 0.000 1.007 28 T CB 1.852 70.045 68.868 -1.126 0.000 1.225 28 T HN 0.592 nan 8.240 nan 0.000 0.515 29 Q N -0.098 119.315 119.800 -0.645 0.000 2.475 29 Q HA -0.157 4.183 4.340 -0.000 0.000 0.280 29 Q C -0.794 175.209 176.000 0.005 0.000 1.234 29 Q CA 0.672 56.337 55.803 -0.230 0.000 0.873 29 Q CB -2.264 26.387 28.738 -0.145 0.000 1.256 29 Q HN 0.714 nan 8.270 nan 0.000 0.475 30 F N -2.236 117.683 119.950 -0.051 0.000 2.523 30 F HA 0.899 5.426 4.527 0.000 0.000 0.329 30 F C -0.064 175.897 175.800 0.268 0.000 1.061 30 F CA -1.080 56.905 58.000 -0.026 0.000 0.967 30 F CB 1.578 40.372 39.000 -0.343 0.000 1.218 30 F HN 0.031 nan 8.300 nan 0.000 0.480 31 H N 1.233 120.537 119.070 0.390 0.000 3.140 31 H HA 0.287 4.843 4.556 -0.000 0.000 0.336 31 H C -3.110 172.495 175.328 0.461 0.000 1.142 31 H CA -1.258 55.038 56.048 0.415 0.000 1.308 31 H CB 3.068 32.998 29.762 0.280 0.000 1.970 31 H HN 0.519 nan 8.280 nan 0.000 0.521 32 P HA 0.141 nan 4.420 nan 0.000 0.275 32 P C -2.236 175.124 177.300 0.101 0.000 1.266 32 P CA -1.133 62.049 63.100 0.137 0.000 0.793 32 P CB 1.010 32.781 31.700 0.117 0.000 1.074 33 P HA -0.116 nan 4.420 nan 0.000 0.221 33 P C 0.630 177.940 177.300 0.017 0.000 1.150 33 P CA 1.254 64.045 63.100 -0.514 0.000 0.800 33 P CB -0.433 30.611 31.700 -1.093 0.000 0.787 34 H N 0.873 119.908 119.070 -0.058 0.000 3.070 34 H HA 0.330 4.885 4.556 -0.000 0.000 0.313 34 H C -0.124 175.224 175.328 0.034 0.000 0.997 34 H CA 0.400 56.427 56.048 -0.034 0.000 1.438 34 H CB -0.669 29.052 29.762 -0.068 0.000 1.455 34 H HN 0.011 nan 8.280 nan 0.000 0.575 35 I N 3.513 123.944 120.570 -0.232 0.000 2.882 35 I HA 0.230 4.400 4.170 -0.000 0.000 0.298 35 I C -1.401 174.548 176.117 -0.282 0.000 1.462 35 I CA -0.671 60.453 61.300 -0.294 0.000 1.000 35 I CB 1.894 39.678 38.000 -0.360 0.000 1.340 35 I HN 0.671 nan 8.210 nan 0.000 0.462 36 E N 6.308 126.353 120.200 -0.259 0.000 2.199 36 E HA 0.631 4.981 4.350 -0.000 0.000 0.265 36 E C -1.711 174.795 176.600 -0.157 0.000 0.882 36 E CA -0.613 55.682 56.400 -0.175 0.000 0.759 36 E CB 1.792 31.400 29.700 -0.154 0.000 1.148 36 E HN 0.451 nan 8.360 nan 0.000 0.412 37 I N 3.615 124.111 120.570 -0.123 0.000 2.499 37 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 37 I C -0.602 175.462 176.117 -0.089 0.000 1.048 37 I CA -0.552 60.679 61.300 -0.114 0.000 1.062 37 I CB 1.943 39.878 38.000 -0.108 0.000 1.238 37 I HN 0.400 nan 8.210 nan 0.000 0.426 38 Q N 6.539 126.286 119.800 -0.089 0.000 2.323 38 Q HA 0.613 4.953 4.340 -0.000 0.000 0.271 38 Q C -1.222 174.726 176.000 -0.087 0.000 1.048 38 Q CA -0.799 54.956 55.803 -0.079 0.000 0.792 38 Q CB 3.390 32.084 28.738 -0.072 0.000 1.280 38 Q HN 0.564 nan 8.270 nan 0.000 0.441 39 M N 3.276 122.827 119.600 -0.083 0.000 2.264 39 M HA 0.518 4.998 4.480 -0.000 0.000 0.352 39 M C -0.834 175.430 176.300 -0.061 0.000 1.173 39 M CA -0.406 54.843 55.300 -0.085 0.000 1.075 39 M CB 0.977 33.515 32.600 -0.103 0.000 1.621 39 M HN 0.344 nan 8.290 nan 0.000 0.457 40 L N 2.596 123.785 121.223 -0.057 0.000 2.386 40 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 40 L C -0.518 176.318 176.870 -0.058 0.000 0.993 40 L CA -0.766 54.039 54.840 -0.059 0.000 0.819 40 L CB 2.207 44.209 42.059 -0.094 0.000 1.294 40 L HN 0.631 nan 8.230 nan 0.000 0.414 41 K N 3.079 123.412 120.400 -0.112 0.000 2.450 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.257 41 K C -0.415 176.056 176.600 -0.215 0.000 0.953 41 K CA -0.491 55.603 56.287 -0.322 0.000 0.844 41 K CB 0.814 33.167 32.500 -0.245 0.000 1.103 41 K HN 0.645 nan 8.250 nan 0.000 0.429 42 N N 3.204 121.777 118.700 -0.213 0.000 2.716 42 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 42 N C 0.535 176.022 175.510 -0.038 0.000 1.033 42 N CA 1.559 54.558 53.050 -0.085 0.000 0.727 42 N CB -1.292 37.145 38.487 -0.084 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -1.207 107.577 108.800 -0.028 0.000 2.184 43 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 43 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 43 G C 0.012 174.895 174.900 -0.029 0.000 0.975 43 G CA 0.921 46.014 45.100 -0.013 0.000 0.642 43 G HN 0.657 nan 8.290 nan 0.000 0.536 44 K N 0.667 121.042 120.400 -0.041 0.000 2.221 44 K HA 0.481 4.801 4.320 -0.000 0.000 0.258 44 K C 0.515 177.093 176.600 -0.037 0.000 0.944 44 K CA -0.900 55.367 56.287 -0.033 0.000 0.823 44 K CB 0.876 33.359 32.500 -0.028 0.000 1.113 44 K HN 0.122 nan 8.250 nan 0.000 0.431 45 K N 4.700 125.081 120.400 -0.032 0.000 2.489 45 K HA 0.008 4.328 4.320 -0.000 0.000 0.278 45 K C -0.516 176.070 176.600 -0.023 0.000 1.000 45 K CA 0.124 56.391 56.287 -0.033 0.000 1.012 45 K CB 0.326 32.807 32.500 -0.031 0.000 0.903 45 K HN 0.537 nan 8.250 nan 0.000 0.485 46 I N 7.744 128.301 120.570 -0.022 0.000 2.352 46 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 46 I C -1.581 174.524 176.117 -0.020 0.000 1.036 46 I CA -2.129 59.166 61.300 -0.009 0.000 1.336 46 I CB 1.227 39.228 38.000 0.001 0.000 1.407 46 I HN 0.619 nan 8.210 nan 0.000 0.497 47 P HA 0.159 nan 4.420 nan 0.000 0.277 47 P C -0.752 176.533 177.300 -0.025 0.000 1.240 47 P CA -0.406 62.683 63.100 -0.019 0.000 0.798 47 P CB 0.857 32.551 31.700 -0.010 0.000 0.979 48 K N -1.133 119.248 120.400 -0.033 0.000 3.117 48 K HA -0.082 4.238 4.320 -0.000 0.000 0.269 48 K C -0.094 176.464 176.600 -0.070 0.000 1.098 48 K CA 0.055 56.317 56.287 -0.042 0.000 0.785 48 K CB -2.113 30.370 32.500 -0.028 0.000 1.242 48 K HN 0.250 nan 8.250 nan 0.000 0.491 49 V N 1.292 121.155 119.914 -0.084 0.000 2.715 49 V HA 0.037 4.157 4.120 -0.000 0.000 0.299 49 V C 0.711 176.700 176.094 -0.174 0.000 1.054 49 V CA -0.031 62.191 62.300 -0.131 0.000 1.077 49 V CB 1.378 33.133 31.823 -0.114 0.000 0.972 49 V HN 0.247 nan 8.190 nan 0.000 0.484 50 E N 5.001 125.012 120.200 -0.314 0.000 2.197 50 E HA 0.384 4.734 4.350 -0.000 0.000 0.281 50 E C -0.722 175.686 176.600 -0.321 0.000 0.995 50 E CA -0.503 55.682 56.400 -0.358 0.000 0.808 50 E CB 0.911 30.275 29.700 -0.561 0.000 1.093 50 E HN 0.449 nan 8.360 nan 0.000 0.394 51 M N 3.359 122.882 119.600 -0.129 0.000 2.209 51 M HA 0.402 4.882 4.480 -0.000 0.000 0.355 51 M C -0.452 175.877 176.300 0.048 0.000 1.171 51 M CA -0.450 54.837 55.300 -0.021 0.000 1.069 51 M CB 0.510 33.117 32.600 0.011 0.000 1.622 51 M HN 0.750 nan 8.290 nan 0.000 0.459 52 S N 0.455 116.236 115.700 0.135 0.000 2.672 52 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 52 S C -0.763 173.951 174.600 0.190 0.000 1.171 52 S CA -0.872 57.427 58.200 0.165 0.000 0.817 52 S CB 1.636 64.978 63.200 0.237 0.000 1.150 52 S HN 0.784 nan 8.310 nan 0.000 0.478 53 D N 0.323 120.814 120.400 0.152 0.000 2.708 53 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 53 D C -0.328 176.099 176.300 0.211 0.000 1.146 53 D CA 0.827 54.922 54.000 0.159 0.000 0.662 53 D CB -0.786 40.115 40.800 0.170 0.000 1.059 53 D HN 0.640 nan 8.370 nan 0.000 0.428 54 M N 1.347 121.053 119.600 0.177 0.000 2.188 54 M HA 0.160 4.640 4.480 -0.000 0.000 0.354 54 M C 0.297 176.670 176.300 0.123 0.000 1.342 54 M CA 0.560 55.983 55.300 0.206 0.000 1.117 54 M CB 0.845 33.571 32.600 0.209 0.000 1.670 54 M HN 0.227 nan 8.290 nan 0.000 0.466 55 S N 5.333 121.106 115.700 0.123 0.000 2.643 55 S HA 0.818 5.288 4.470 -0.000 0.000 0.270 55 S C -1.102 173.451 174.600 -0.079 0.000 1.166 55 S CA -0.918 57.212 58.200 -0.117 0.000 0.815 55 S CB 1.705 64.794 63.200 -0.184 0.000 1.139 55 S HN 0.704 nan 8.310 nan 0.000 0.472 56 F N 0.119 119.967 119.950 -0.171 0.000 2.588 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 56 F C 0.160 175.754 175.800 -0.344 0.000 1.069 56 F CA -0.768 57.056 58.000 -0.294 0.000 0.931 56 F CB 1.340 40.036 39.000 -0.506 0.000 1.260 56 F HN 0.841 nan 8.300 nan 0.000 0.465 57 S N 0.570 116.220 115.700 -0.083 0.000 2.671 57 S HA 0.265 4.735 4.470 -0.000 0.000 0.272 57 S C 1.011 175.445 174.600 -0.276 0.000 1.174 57 S CA -0.236 57.831 58.200 -0.222 0.000 1.004 57 S CB 1.146 64.272 63.200 -0.123 0.000 1.077 57 S HN 0.962 nan 8.310 nan 0.000 0.553 58 K N 0.177 120.395 120.400 -0.305 0.000 2.211 58 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 58 K C 0.721 177.010 176.600 -0.517 0.000 1.047 58 K CA 1.826 57.861 56.287 -0.419 0.000 0.935 58 K CB -0.700 31.647 32.500 -0.255 0.000 0.728 58 K HN 0.722 nan 8.250 nan 0.000 0.452 59 D N -0.990 119.235 120.400 -0.292 0.000 2.325 59 D HA -0.095 4.545 4.640 -0.000 0.000 0.225 59 D C -0.312 175.972 176.300 -0.025 0.000 1.096 59 D CA -0.231 53.679 54.000 -0.151 0.000 0.844 59 D CB -0.504 40.287 40.800 -0.016 0.000 0.925 59 D HN 0.548 nan 8.370 nan 0.000 0.513 60 W N 0.244 121.504 121.300 -0.066 0.000 1.828 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.253 60 W C 0.425 176.831 176.519 -0.188 0.000 1.019 60 W CA 0.498 57.722 57.345 -0.201 0.000 0.447 60 W CB -2.558 26.740 29.460 -0.270 0.000 2.033 60 W HN 0.188 nan 8.180 nan 0.000 1.268 61 S N 0.470 116.242 115.700 0.120 0.000 2.585 61 S HA 0.528 4.998 4.470 -0.000 0.000 0.273 61 S C -0.188 174.393 174.600 -0.032 0.000 1.339 61 S CA -0.542 57.734 58.200 0.125 0.000 1.028 61 S CB 0.768 64.046 63.200 0.131 0.000 0.906 61 S HN 0.070 nan 8.310 nan 0.000 0.528 62 F N 1.307 121.121 119.950 -0.227 0.000 2.375 62 F HA 0.514 5.041 4.527 0.000 0.000 0.333 62 F C -0.076 175.476 175.800 -0.414 0.000 1.104 62 F CA -0.309 57.437 58.000 -0.424 0.000 1.149 62 F CB 0.663 39.026 39.000 -1.062 0.000 1.190 62 F HN 0.513 nan 8.300 nan 0.000 0.533 63 Y N 2.813 123.064 120.300 -0.081 0.000 2.477 63 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 63 Y C -0.445 175.536 175.900 0.135 0.000 0.981 63 Y CA -1.473 56.600 58.100 -0.044 0.000 1.033 63 Y CB 2.039 40.448 38.460 -0.085 0.000 1.245 63 Y HN 0.437 nan 8.280 nan 0.000 0.455 64 I N 3.092 123.828 120.570 0.276 0.000 2.787 64 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 64 I C -2.182 174.161 176.117 0.377 0.000 1.365 64 I CA -0.940 60.564 61.300 0.339 0.000 1.029 64 I CB 2.000 40.190 38.000 0.317 0.000 1.313 64 I HN 0.551 nan 8.210 nan 0.000 0.431 65 L N 6.920 128.389 121.223 0.409 0.000 2.322 65 L HA 0.874 5.214 4.340 -0.000 0.000 0.281 65 L C -0.605 176.400 176.870 0.225 0.000 1.014 65 L CA -0.030 55.041 54.840 0.386 0.000 0.815 65 L CB 1.530 43.786 42.059 0.327 0.000 1.247 65 L HN 0.622 nan 8.230 nan 0.000 0.421 66 A N 3.622 126.524 122.820 0.136 0.000 2.304 66 A HA 0.772 5.092 4.320 -0.000 0.000 0.323 66 A C -1.251 176.348 177.584 0.025 0.000 1.195 66 A CA -0.282 51.767 52.037 0.019 0.000 0.826 66 A CB 0.318 19.297 19.000 -0.035 0.000 1.184 66 A HN 1.002 nan 8.150 nan 0.000 0.496 67 H N -1.203 117.810 119.070 -0.095 0.000 3.016 67 H HA 0.864 5.420 4.556 -0.000 0.000 0.362 67 H C -0.768 174.486 175.328 -0.123 0.000 1.233 67 H CA -0.302 55.657 56.048 -0.148 0.000 1.124 67 H CB 1.790 31.468 29.762 -0.140 0.000 1.850 67 H HN 0.588 nan 8.280 nan 0.000 0.549 68 T N 0.435 114.958 114.554 -0.052 0.000 2.932 68 T HA 0.238 4.588 4.350 -0.000 0.000 0.318 68 T C -1.255 173.446 174.700 0.000 0.000 1.265 68 T CA -0.847 61.215 62.100 -0.063 0.000 1.036 68 T CB 1.501 70.304 68.868 -0.110 0.000 1.209 68 T HN 0.742 nan 8.240 nan 0.000 0.484 69 E N 2.185 122.418 120.200 0.054 0.000 2.373 69 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 69 E C -0.771 175.939 176.600 0.183 0.000 1.032 69 E CA -0.210 56.255 56.400 0.108 0.000 0.889 69 E CB 0.675 30.419 29.700 0.074 0.000 0.984 69 E HN 0.468 nan 8.360 nan 0.000 0.425 70 F N -1.486 118.399 119.950 -0.109 0.000 2.703 70 F HA 0.356 4.883 4.527 -0.000 0.000 0.308 70 F C -1.351 174.397 175.800 -0.087 0.000 1.126 70 F CA -1.070 56.859 58.000 -0.120 0.000 0.959 70 F CB 1.149 39.970 39.000 -0.298 0.000 1.297 70 F HN 0.069 nan 8.300 nan 0.000 0.441 71 T N 5.215 119.631 114.554 -0.230 0.000 2.821 71 T HA 0.457 4.807 4.350 -0.000 0.000 0.307 71 T C -2.687 171.835 174.700 -0.296 0.000 1.034 71 T CA -1.134 60.758 62.100 -0.347 0.000 0.953 71 T CB 1.114 69.913 68.868 -0.115 0.000 0.968 71 T HN 0.487 nan 8.240 nan 0.000 0.462 72 P HA 0.211 nan 4.420 nan 0.000 0.269 72 P C -0.234 177.130 177.300 0.107 0.000 1.215 72 P CA -0.162 62.932 63.100 -0.010 0.000 0.780 72 P CB 0.616 32.360 31.700 0.074 0.000 0.898 73 T N -3.275 111.412 114.554 0.222 0.000 2.887 73 T HA 0.247 4.597 4.350 -0.000 0.000 0.292 73 T C 0.957 175.755 174.700 0.163 0.000 1.087 73 T CA -0.706 61.483 62.100 0.148 0.000 1.009 73 T CB 1.733 70.676 68.868 0.125 0.000 1.203 73 T HN 0.435 nan 8.240 nan 0.000 0.518 74 E N -0.009 120.254 120.200 0.106 0.000 2.204 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 74 E C 1.806 178.462 176.600 0.094 0.000 0.990 74 E CA 1.789 58.242 56.400 0.089 0.000 0.821 74 E CB -0.125 29.608 29.700 0.054 0.000 0.750 74 E HN 0.832 nan 8.360 nan 0.000 0.477 75 T N -1.816 112.794 114.554 0.093 0.000 3.031 75 T HA 0.002 4.352 4.350 -0.000 0.000 0.254 75 T C 0.568 175.323 174.700 0.091 0.000 1.060 75 T CA -0.153 61.992 62.100 0.076 0.000 1.135 75 T CB -0.002 68.895 68.868 0.048 0.000 0.896 75 T HN -0.109 nan 8.240 nan 0.000 0.472 76 D N 3.566 124.043 120.400 0.129 0.000 2.424 76 D HA 0.259 4.899 4.640 -0.000 0.000 0.244 76 D C 0.371 176.752 176.300 0.136 0.000 1.134 76 D CA 0.513 54.558 54.000 0.075 0.000 0.881 76 D CB 1.365 42.228 40.800 0.105 0.000 1.191 76 D HN 0.582 nan 8.370 nan 0.000 0.445 77 T N -0.449 114.104 114.554 -0.003 0.000 2.888 77 T HA 0.648 4.998 4.350 -0.000 0.000 0.284 77 T C -0.672 173.997 174.700 -0.052 0.000 1.017 77 T CA -0.774 61.424 62.100 0.163 0.000 1.022 77 T CB 0.992 69.978 68.868 0.196 0.000 1.013 77 T HN 0.211 nan 8.240 nan 0.000 0.465 78 Y N -0.124 120.379 120.300 0.338 0.000 2.524 78 Y HA 0.749 5.299 4.550 0.000 0.000 0.347 78 Y C 0.159 176.097 175.900 0.062 0.000 1.005 78 Y CA -0.937 57.246 58.100 0.139 0.000 1.025 78 Y CB 2.433 40.891 38.460 -0.004 0.000 1.275 78 Y HN 1.208 nan 8.280 nan 0.000 0.460 79 A N 0.526 123.339 122.820 -0.013 0.000 2.602 79 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 79 A C -1.880 175.605 177.584 -0.165 0.000 1.114 79 A CA -0.759 51.135 52.037 -0.239 0.000 0.683 79 A CB 1.348 19.879 19.000 -0.781 0.000 1.281 79 A HN 0.832 nan 8.150 nan 0.000 0.416 80 c N 0.596 119.096 118.600 -0.166 0.000 2.364 80 c HA 0.809 5.379 4.570 -0.000 0.000 0.324 80 c C -0.118 173.893 174.090 -0.130 0.000 1.234 80 c CA -0.442 55.811 56.329 -0.126 0.000 1.417 80 c CB 0.229 42.684 42.510 -0.093 0.000 2.101 80 c HN 0.880 nan 8.230 nan 0.000 0.466 81 R N 4.602 125.030 120.500 -0.121 0.000 2.387 81 R HA 0.810 5.150 4.340 -0.000 0.000 0.314 81 R C -1.569 174.669 176.300 -0.104 0.000 0.958 81 R CA -0.317 55.718 56.100 -0.108 0.000 0.846 81 R CB 1.373 31.613 30.300 -0.101 0.000 1.147 81 R HN 0.637 nan 8.270 nan 0.000 0.447 82 V N 4.526 124.377 119.914 -0.104 0.000 2.656 82 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 82 V C -0.708 175.321 176.094 -0.109 0.000 1.051 82 V CA -0.919 61.304 62.300 -0.129 0.000 0.893 82 V CB 2.060 33.785 31.823 -0.163 0.000 0.999 82 V HN 0.745 nan 8.190 nan 0.000 0.426 83 K N 4.026 124.352 120.400 -0.123 0.000 2.323 83 K HA 0.616 4.935 4.320 -0.000 0.000 0.259 83 K C -1.055 175.488 176.600 -0.095 0.000 0.947 83 K CA -0.705 55.522 56.287 -0.101 0.000 0.819 83 K CB 2.017 34.449 32.500 -0.114 0.000 1.109 83 K HN 0.821 nan 8.250 nan 0.000 0.429 84 H N 1.552 120.515 119.070 -0.179 0.000 3.012 84 H HA 0.105 4.660 4.556 -0.000 0.000 0.367 84 H C -0.471 174.804 175.328 -0.089 0.000 1.211 84 H CA -0.464 55.478 56.048 -0.177 0.000 1.139 84 H CB 2.288 31.933 29.762 -0.196 0.000 1.838 84 H HN 0.558 nan 8.280 nan 0.000 0.550 85 D N 1.234 121.277 120.400 -0.594 0.000 2.263 85 D HA -0.131 4.508 4.640 -0.000 0.000 0.208 85 D C 1.859 178.081 176.300 -0.129 0.000 0.971 85 D CA 1.561 55.381 54.000 -0.299 0.000 0.867 85 D CB 0.130 40.761 40.800 -0.282 0.000 0.929 85 D HN 0.522 nan 8.370 nan 0.000 0.492 86 S N -1.041 114.657 115.700 -0.003 0.000 2.515 86 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 86 S C 0.892 175.546 174.600 0.090 0.000 0.987 86 S CA 0.180 58.463 58.200 0.137 0.000 0.936 86 S CB -0.042 63.345 63.200 0.311 0.000 0.766 86 S HN 0.093 nan 8.310 nan 0.000 0.528 87 M N 0.577 120.217 119.600 0.067 0.000 2.383 87 M HA 0.588 5.068 4.480 -0.000 0.000 0.325 87 M C 1.048 177.354 176.300 0.010 0.000 1.092 87 M CA -0.392 54.931 55.300 0.037 0.000 0.961 87 M CB 2.044 34.665 32.600 0.035 0.000 1.672 87 M HN 0.125 nan 8.290 nan 0.000 0.438 88 A N 1.966 124.792 122.820 0.008 0.000 1.898 88 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 88 A C 0.708 178.289 177.584 -0.005 0.000 1.181 88 A CA 1.300 53.338 52.037 0.001 0.000 0.620 88 A CB 0.050 19.052 19.000 0.004 0.000 0.819 88 A HN 0.775 nan 8.150 nan 0.000 0.442 89 E N -0.336 119.863 120.200 -0.002 0.000 2.244 89 E HA 0.442 4.792 4.350 -0.000 0.000 0.266 89 E C -2.759 173.834 176.600 -0.012 0.000 0.914 89 E CA -2.397 53.999 56.400 -0.006 0.000 0.794 89 E CB 0.651 30.351 29.700 0.000 0.000 1.210 89 E HN 0.058 nan 8.360 nan 0.000 0.414 90 P HA 0.035 nan 4.420 nan 0.000 0.267 90 P C -0.607 176.678 177.300 -0.024 0.000 1.200 90 P CA 0.194 63.275 63.100 -0.031 0.000 0.772 90 P CB 0.516 32.194 31.700 -0.037 0.000 0.855 91 K N 1.445 121.825 120.400 -0.034 0.000 2.265 91 K HA 0.391 4.711 4.320 -0.000 0.000 0.267 91 K C -0.870 175.706 176.600 -0.040 0.000 0.994 91 K CA -0.321 55.951 56.287 -0.025 0.000 0.860 91 K CB 0.610 33.096 32.500 -0.024 0.000 1.099 91 K HN 0.320 nan 8.250 nan 0.000 0.448 92 T N 3.342 117.880 114.554 -0.026 0.000 2.756 92 T HA 0.288 4.638 4.350 -0.000 0.000 0.290 92 T C -0.882 173.790 174.700 -0.048 0.000 0.985 92 T CA -0.553 61.504 62.100 -0.072 0.000 0.955 92 T CB 1.023 69.849 68.868 -0.070 0.000 0.930 92 T HN 0.247 nan 8.240 nan 0.000 0.451 93 V N 4.912 124.775 119.914 -0.085 0.000 2.357 93 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 93 V C -0.714 175.356 176.094 -0.040 0.000 1.018 93 V CA -1.020 61.281 62.300 0.002 0.000 0.841 93 V CB 0.508 32.350 31.823 0.031 0.000 0.991 93 V HN 0.779 nan 8.190 nan 0.000 0.437 94 Y N 2.573 122.931 120.300 0.096 0.000 2.309 94 Y HA 0.231 4.781 4.550 -0.000 0.000 0.327 94 Y C 0.230 176.261 175.900 0.218 0.000 1.172 94 Y CA -0.019 58.167 58.100 0.144 0.000 1.280 94 Y CB 0.748 39.271 38.460 0.105 0.000 1.234 94 Y HN 0.756 nan 8.280 nan 0.000 0.512 95 W N 5.187 126.601 121.300 0.190 0.000 2.308 95 W HA 0.087 4.747 4.660 -0.000 0.000 0.324 95 W C -0.468 176.162 176.519 0.185 0.000 1.387 95 W CA -0.806 56.630 57.345 0.152 0.000 1.250 95 W CB 0.177 29.713 29.460 0.126 0.000 1.257 95 W HN 0.409 nan 8.180 nan 0.000 0.554 96 D N 6.291 126.636 120.400 -0.092 0.000 2.473 96 D HA 0.106 4.746 4.640 -0.000 0.000 0.226 96 D C 1.493 177.451 176.300 -0.570 0.000 1.089 96 D CA -0.407 53.437 54.000 -0.259 0.000 0.883 96 D CB 0.585 41.353 40.800 -0.053 0.000 1.029 96 D HN 0.628 nan 8.370 nan 0.000 0.517 97 R N 1.926 121.869 120.500 -0.928 0.000 2.285 97 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 97 R C -0.268 175.840 176.300 -0.320 0.000 1.068 97 R CA 0.629 56.186 56.100 -0.906 0.000 1.004 97 R CB 0.204 29.856 30.300 -1.079 0.000 0.873 97 R HN 0.139 nan 8.270 nan 0.000 0.467 98 D N 0.531 120.797 120.400 -0.223 0.000 2.369 98 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 98 D C 0.793 177.060 176.300 -0.055 0.000 1.077 98 D CA -0.094 53.843 54.000 -0.106 0.000 0.842 98 D CB 0.189 40.935 40.800 -0.090 0.000 0.947 98 D HN 0.226 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.571 119.600 -0.049 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411