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 2c9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPKLVSSTPA EGSEGAAPAK IELHFSENLV TQFSGAKLVM TAMPXXXXXP DATA SEQUENCE MAVKAAVSGG GDPKTMVITP ASPLTAGTYK VDWRAVSSDT FPITGSVTFK DATA SEQUENCE VK 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.390 175.328 0.103 0.000 0.993 1 H CA 0.000 56.118 56.048 0.116 0.000 1.023 1 H CB 0.000 29.839 29.762 0.128 0.000 1.292 2 P HA 0.245 nan 4.420 nan 0.000 0.281 2 P C -0.778 176.667 177.300 0.242 0.000 1.249 2 P CA -0.581 62.594 63.100 0.126 0.000 0.810 2 P CB 1.416 33.152 31.700 0.060 0.000 1.008 3 K N 1.904 122.436 120.400 0.220 0.000 2.259 3 K HA 0.447 4.787 4.320 0.034 0.000 0.249 3 K C -0.394 176.337 176.600 0.217 0.000 0.942 3 K CA -1.315 55.124 56.287 0.254 0.000 0.816 3 K CB 1.103 33.691 32.500 0.145 0.000 1.155 3 K HN 0.342 nan 8.250 nan 0.000 0.428 4 L N 2.212 123.496 121.223 0.101 0.000 2.410 4 L HA 0.024 4.384 4.340 0.034 0.000 0.273 4 L C 0.587 177.356 176.870 -0.168 0.000 1.144 4 L CA 0.399 55.040 54.840 -0.332 0.000 0.863 4 L CB 0.738 42.551 42.059 -0.410 0.000 1.140 4 L HN 0.545 nan 8.230 nan 0.000 0.463 5 V N 2.624 122.400 119.914 -0.230 0.000 3.212 5 V HA 0.286 4.426 4.120 0.034 0.000 0.244 5 V C 0.520 176.546 176.094 -0.113 0.000 1.151 5 V CA 1.011 63.241 62.300 -0.116 0.000 1.119 5 V CB 0.165 31.937 31.823 -0.085 0.000 0.838 5 V HN 0.939 nan 8.190 nan 0.000 0.470 6 S N -0.580 115.031 115.700 -0.149 0.000 2.615 6 S HA 0.666 5.157 4.470 0.034 0.000 0.268 6 S C -0.804 173.751 174.600 -0.076 0.000 1.146 6 S CA -0.015 58.132 58.200 -0.089 0.000 0.818 6 S CB 2.098 65.250 63.200 -0.080 0.000 1.111 6 S HN 0.662 nan 8.310 nan 0.000 0.465 7 S N -0.193 115.483 115.700 -0.039 0.000 2.550 7 S HA 0.818 5.308 4.470 0.034 0.000 0.270 7 S C -1.333 173.242 174.600 -0.042 0.000 1.145 7 S CA -0.722 57.439 58.200 -0.064 0.000 0.852 7 S CB 1.666 64.801 63.200 -0.108 0.000 1.119 7 S HN 1.000 nan 8.310 nan 0.000 0.465 8 T N 3.503 118.015 114.554 -0.071 0.000 2.847 8 T HA 0.620 4.990 4.350 0.034 0.000 0.291 8 T C -2.931 171.642 174.700 -0.212 0.000 0.998 8 T CA -1.101 60.935 62.100 -0.106 0.000 0.967 8 T CB 1.527 70.363 68.868 -0.054 0.000 0.954 8 T HN 0.497 nan 8.240 nan 0.000 0.441 9 P HA 0.417 nan 4.420 nan 0.000 0.272 9 P C -0.561 176.652 177.300 -0.145 0.000 1.240 9 P CA -0.556 62.377 63.100 -0.278 0.000 0.791 9 P CB 0.432 31.839 31.700 -0.488 0.000 0.978 10 A N 0.713 123.496 122.820 -0.061 0.000 2.304 10 A HA 0.261 4.601 4.320 0.034 0.000 0.271 10 A C 0.317 177.938 177.584 0.061 0.000 1.091 10 A CA -0.262 51.773 52.037 -0.003 0.000 0.812 10 A CB -0.384 18.616 19.000 0.001 0.000 1.056 10 A HN 0.522 nan 8.150 nan 0.000 0.489 11 E N 0.456 120.707 120.200 0.085 0.000 2.694 11 E HA 0.303 4.673 4.350 0.034 0.000 0.250 11 E C 1.161 177.827 176.600 0.110 0.000 0.963 11 E CA 1.682 58.157 56.400 0.124 0.000 0.949 11 E CB -0.414 29.351 29.700 0.108 0.000 0.911 11 E HN 1.757 nan 8.360 nan 0.000 0.500 12 G N 3.256 112.141 108.800 0.141 0.000 2.159 12 G HA2 -0.298 3.683 3.960 0.034 0.000 0.256 12 G HA3 -0.298 3.683 3.960 0.034 0.000 0.256 12 G C 0.211 175.178 174.900 0.111 0.000 0.977 12 G CA 0.427 45.593 45.100 0.112 0.000 0.652 12 G HN 1.098 nan 8.290 nan 0.000 0.531 13 S N -0.383 115.397 115.700 0.132 0.000 2.592 13 S HA 0.640 5.131 4.470 0.034 0.000 0.271 13 S C -0.169 174.519 174.600 0.147 0.000 1.326 13 S CA -0.034 58.229 58.200 0.105 0.000 1.024 13 S CB 1.817 65.053 63.200 0.061 0.000 0.921 13 S HN 0.481 nan 8.310 nan 0.000 0.527 14 E N 0.485 120.749 120.200 0.106 0.000 2.246 14 E HA 0.662 5.033 4.350 0.034 0.000 0.266 14 E C 0.030 176.681 176.600 0.085 0.000 0.880 14 E CA -0.977 55.492 56.400 0.114 0.000 0.762 14 E CB 1.986 31.737 29.700 0.084 0.000 1.180 14 E HN 0.910 nan 8.360 nan 0.000 0.416 15 G N 1.149 110.007 108.800 0.096 0.000 2.450 15 G HA2 0.534 4.514 3.960 0.034 0.000 0.273 15 G HA3 0.534 4.514 3.960 0.034 0.000 0.273 15 G C -1.199 173.741 174.900 0.067 0.000 1.221 15 G CA -0.230 44.907 45.100 0.062 0.000 0.900 15 G HN 0.582 nan 8.290 nan 0.000 0.483 16 A N -0.472 122.371 122.820 0.038 0.000 2.448 16 A HA 0.672 5.012 4.320 0.034 0.000 0.239 16 A C 1.059 178.661 177.584 0.030 0.000 1.080 16 A CA 0.858 52.915 52.037 0.033 0.000 0.779 16 A CB -0.186 18.822 19.000 0.014 0.000 1.026 16 A HN 2.318 nan 8.150 nan 0.000 0.499 17 A N 2.514 125.352 122.820 0.030 0.000 2.524 17 A HA 0.508 4.849 4.320 0.034 0.000 0.250 17 A C -1.733 175.830 177.584 -0.034 0.000 1.078 17 A CA -0.858 51.187 52.037 0.013 0.000 0.761 17 A CB -0.708 18.300 19.000 0.013 0.000 1.012 17 A HN 0.689 nan 8.150 nan 0.000 0.500 18 P HA 0.319 nan 4.420 nan 0.000 0.275 18 P C 0.595 177.844 177.300 -0.084 0.000 1.228 18 P CA 0.116 63.146 63.100 -0.117 0.000 0.786 18 P CB 1.414 32.976 31.700 -0.229 0.000 0.927 19 A N 3.428 126.208 122.820 -0.066 0.000 2.014 19 A HA -0.046 4.294 4.320 0.034 0.000 0.218 19 A C 0.894 178.447 177.584 -0.051 0.000 1.163 19 A CA 1.269 53.278 52.037 -0.047 0.000 0.652 19 A CB -0.490 18.488 19.000 -0.036 0.000 0.808 19 A HN 0.732 nan 8.150 nan 0.000 0.449 20 K N -1.770 118.588 120.400 -0.071 0.000 2.575 20 K HA 0.674 5.014 4.320 0.034 0.000 0.279 20 K C -1.772 174.764 176.600 -0.107 0.000 0.969 20 K CA -0.829 55.417 56.287 -0.068 0.000 0.868 20 K CB 0.980 33.450 32.500 -0.050 0.000 1.457 20 K HN -0.016 nan 8.250 nan 0.000 0.426 21 I N 1.422 121.934 120.570 -0.097 0.000 2.378 21 I HA 0.269 4.459 4.170 0.034 0.000 0.291 21 I C -0.699 175.348 176.117 -0.118 0.000 0.992 21 I CA -0.505 60.717 61.300 -0.130 0.000 1.154 21 I CB 1.875 39.825 38.000 -0.084 0.000 1.315 21 I HN 0.525 nan 8.210 nan 0.000 0.448 22 E N 6.905 127.009 120.200 -0.161 0.000 2.187 22 E HA 0.607 4.978 4.350 0.034 0.000 0.268 22 E C -1.263 175.112 176.600 -0.375 0.000 0.896 22 E CA -0.714 55.532 56.400 -0.257 0.000 0.766 22 E CB 2.393 31.943 29.700 -0.249 0.000 1.142 22 E HN 0.420 nan 8.360 nan 0.000 0.408 23 L N 3.683 124.629 121.223 -0.462 0.000 2.313 23 L HA 0.432 4.793 4.340 0.034 0.000 0.283 23 L C -0.379 176.004 176.870 -0.811 0.000 1.013 23 L CA -0.818 53.668 54.840 -0.592 0.000 0.816 23 L CB 1.059 42.844 42.059 -0.457 0.000 1.236 23 L HN 0.454 nan 8.230 nan 0.000 0.419 24 H N 3.662 122.361 119.070 -0.619 0.000 2.505 24 H HA 0.475 5.050 4.556 0.031 0.000 0.338 24 H C -0.976 173.939 175.328 -0.690 0.000 1.057 24 H CA -0.369 55.415 56.048 -0.440 0.000 1.202 24 H CB 1.820 31.432 29.762 -0.250 0.000 1.466 24 H HN 0.312 nan 8.280 nan 0.000 0.499 25 F N 0.075 119.996 119.950 -0.048 0.000 2.557 25 F HA 0.123 4.668 4.527 0.030 0.000 0.336 25 F C 1.719 177.499 175.800 -0.032 0.000 1.058 25 F CA -0.752 57.199 58.000 -0.082 0.000 0.988 25 F CB 1.435 40.366 39.000 -0.116 0.000 1.275 25 F HN 0.457 nan 8.300 nan 0.000 0.488 26 S N -1.674 114.129 115.700 0.170 0.000 2.496 26 S HA 0.156 4.646 4.470 0.034 0.000 0.224 26 S C 0.109 174.749 174.600 0.066 0.000 0.996 26 S CA 0.272 58.518 58.200 0.078 0.000 0.927 26 S CB -0.321 62.904 63.200 0.042 0.000 0.774 26 S HN 0.654 nan 8.310 nan 0.000 0.524 27 E N 1.038 121.292 120.200 0.090 0.000 2.369 27 E HA 0.391 4.761 4.350 0.034 0.000 0.270 27 E C -1.328 175.305 176.600 0.056 0.000 0.909 27 E CA -1.101 55.331 56.400 0.054 0.000 0.775 27 E CB 0.884 30.605 29.700 0.035 0.000 1.270 27 E HN 0.096 nan 8.360 nan 0.000 0.445 28 N N 1.583 120.306 118.700 0.039 0.000 2.454 28 N HA 0.067 4.828 4.740 0.034 0.000 0.260 28 N C -0.495 175.022 175.510 0.012 0.000 1.218 28 N CA 0.379 53.447 53.050 0.030 0.000 0.904 28 N CB 0.315 38.818 38.487 0.026 0.000 1.065 28 N HN 0.313 nan 8.380 nan 0.000 0.462 29 L N 1.446 122.664 121.223 -0.009 0.000 2.350 29 L HA 0.275 4.635 4.340 0.034 0.000 0.275 29 L C 0.153 177.018 176.870 -0.009 0.000 1.099 29 L CA -0.928 53.886 54.840 -0.043 0.000 0.808 29 L CB 0.883 42.882 42.059 -0.100 0.000 1.149 29 L HN 0.126 nan 8.230 nan 0.000 0.442 30 V N 1.911 121.837 119.914 0.020 0.000 2.389 30 V HA 0.012 4.152 4.120 0.034 0.000 0.264 30 V C 1.337 177.416 176.094 -0.026 0.000 1.049 30 V CA 0.082 62.400 62.300 0.029 0.000 0.932 30 V CB 0.856 32.770 31.823 0.152 0.000 1.011 30 V HN 1.015 nan 8.190 nan 0.000 0.475 31 T N 1.593 116.102 114.554 -0.075 0.000 2.867 31 T HA -0.240 4.130 4.350 0.034 0.000 0.268 31 T C 1.588 176.200 174.700 -0.146 0.000 1.057 31 T CA 1.399 63.448 62.100 -0.085 0.000 1.136 31 T CB -0.209 68.617 68.868 -0.070 0.000 0.874 31 T HN 0.745 nan 8.240 nan 0.000 0.466 32 Q N 0.365 119.984 119.800 -0.301 0.000 2.291 32 Q HA 0.005 4.366 4.340 0.034 0.000 0.206 32 Q C 1.452 177.186 176.000 -0.443 0.000 0.976 32 Q CA 1.197 56.734 55.803 -0.443 0.000 0.875 32 Q CB -0.693 27.664 28.738 -0.635 0.000 0.927 32 Q HN 0.669 nan 8.270 nan 0.000 0.450 33 F N 0.478 120.421 119.950 -0.012 0.000 2.704 33 F HA 0.329 4.876 4.527 0.033 0.000 0.304 33 F C 0.435 176.231 175.800 -0.005 0.000 1.094 33 F CA -0.818 57.176 58.000 -0.010 0.000 1.275 33 F CB 0.973 39.963 39.000 -0.016 0.000 1.073 33 F HN -0.131 nan 8.300 nan 0.000 0.586 34 S N 0.087 115.856 115.700 0.114 0.000 2.525 34 S HA 0.784 5.274 4.470 0.034 0.000 0.290 34 S C 0.285 174.921 174.600 0.060 0.000 1.152 34 S CA -0.455 57.784 58.200 0.065 0.000 1.072 34 S CB 1.649 64.839 63.200 -0.017 0.000 1.027 34 S HN 0.335 nan 8.310 nan 0.000 0.500 35 G N 0.154 109.010 108.800 0.095 0.000 2.554 35 G HA2 0.764 4.745 3.960 0.034 0.000 0.306 35 G HA3 0.764 4.745 3.960 0.034 0.000 0.306 35 G C -1.958 173.039 174.900 0.162 0.000 1.320 35 G CA -0.126 45.035 45.100 0.102 0.000 0.800 35 G HN 1.028 nan 8.290 nan 0.000 0.481 36 A N -0.514 122.393 122.820 0.145 0.000 2.604 36 A HA 0.847 5.187 4.320 0.034 0.000 0.295 36 A C -1.214 176.447 177.584 0.130 0.000 1.067 36 A CA -0.542 51.605 52.037 0.182 0.000 0.683 36 A CB 2.059 21.195 19.000 0.226 0.000 1.281 36 A HN 0.768 nan 8.150 nan 0.000 0.407 37 K N 0.681 121.158 120.400 0.128 0.000 2.378 37 K HA 0.653 4.993 4.320 0.034 0.000 0.252 37 K C -1.882 174.790 176.600 0.119 0.000 0.931 37 K CA -0.694 55.653 56.287 0.100 0.000 0.794 37 K CB 1.776 34.319 32.500 0.072 0.000 1.181 37 K HN 0.634 nan 8.250 nan 0.000 0.425 38 L N 5.372 126.666 121.223 0.118 0.000 2.296 38 L HA 0.501 4.861 4.340 0.034 0.000 0.286 38 L C -1.252 175.697 176.870 0.132 0.000 1.023 38 L CA -0.476 54.452 54.840 0.147 0.000 0.812 38 L CB 1.548 43.701 42.059 0.157 0.000 1.223 38 L HN 0.393 nan 8.230 nan 0.000 0.421 39 V N 2.882 122.869 119.914 0.122 0.000 2.735 39 V HA 0.577 4.718 4.120 0.034 0.000 0.310 39 V C -0.248 175.848 176.094 0.003 0.000 1.061 39 V CA -0.900 61.437 62.300 0.060 0.000 0.913 39 V CB 1.711 33.542 31.823 0.013 0.000 1.005 39 V HN 0.920 nan 8.190 nan 0.000 0.428 40 M N 4.131 123.665 119.600 -0.110 0.000 2.108 40 M HA 0.351 4.851 4.480 0.034 0.000 0.354 40 M C 0.969 177.101 176.300 -0.279 0.000 1.229 40 M CA -0.031 55.016 55.300 -0.421 0.000 1.081 40 M CB 1.698 34.046 32.600 -0.420 0.000 1.606 40 M HN 1.073 nan 8.290 nan 0.000 0.467 41 T N 1.286 115.661 114.554 -0.299 0.000 3.037 41 T HA 0.582 4.952 4.350 0.034 0.000 0.251 41 T C 0.311 174.911 174.700 -0.168 0.000 1.079 41 T CA 0.226 62.218 62.100 -0.180 0.000 1.067 41 T CB 0.176 68.962 68.868 -0.137 0.000 0.948 41 T HN 0.690 nan 8.240 nan 0.000 0.496 42 A N 0.770 123.457 122.820 -0.222 0.000 2.605 42 A HA 0.749 5.089 4.320 0.034 0.000 0.294 42 A C -1.386 176.092 177.584 -0.177 0.000 1.062 42 A CA -1.080 50.860 52.037 -0.160 0.000 0.682 42 A CB 1.244 20.173 19.000 -0.119 0.000 1.278 42 A HN 0.311 nan 8.150 nan 0.000 0.410 43 M N 1.573 121.105 119.600 -0.114 0.000 2.530 43 M HA 0.479 4.980 4.480 0.034 0.000 0.307 43 M C -2.086 174.184 176.300 -0.049 0.000 1.161 43 M CA -1.591 53.658 55.300 -0.085 0.000 0.903 43 M CB 1.156 33.716 32.600 -0.067 0.000 1.711 43 M HN 0.654 nan 8.290 nan 0.000 0.451 51 M N 1.529 121.101 119.600 -0.046 0.000 2.243 51 M HA 0.684 5.185 4.480 0.034 0.000 0.324 51 M C 0.214 176.513 176.300 -0.001 0.000 1.031 51 M CA -0.712 54.575 55.300 -0.022 0.000 0.949 51 M CB 2.357 34.943 32.600 -0.024 0.000 1.615 51 M HN 0.602 nan 8.290 nan 0.000 0.430 52 A N 3.153 125.981 122.820 0.014 0.000 2.498 52 A HA 0.447 4.787 4.320 0.034 0.000 0.239 52 A C -0.215 177.401 177.584 0.053 0.000 1.068 52 A CA -0.221 51.838 52.037 0.036 0.000 0.766 52 A CB 0.153 19.172 19.000 0.031 0.000 1.003 52 A HN 0.655 nan 8.150 nan 0.000 0.497 53 V N 3.430 123.393 119.914 0.082 0.000 2.417 53 V HA 0.246 4.387 4.120 0.034 0.000 0.291 53 V C 0.477 176.616 176.094 0.076 0.000 1.024 53 V CA -0.805 61.554 62.300 0.098 0.000 0.861 53 V CB 1.483 33.406 31.823 0.166 0.000 0.985 53 V HN 0.976 nan 8.190 nan 0.000 0.436 54 K N 3.447 123.883 120.400 0.060 0.000 2.453 54 K HA 0.464 4.804 4.320 0.034 0.000 0.280 54 K C -0.198 176.430 176.600 0.047 0.000 1.045 54 K CA 0.386 56.701 56.287 0.047 0.000 1.059 54 K CB 0.245 32.767 32.500 0.037 0.000 0.901 54 K HN 0.948 nan 8.250 nan 0.000 0.475 55 A N 3.114 125.961 122.820 0.044 0.000 2.566 55 A HA 0.635 4.976 4.320 0.034 0.000 0.297 55 A C -1.372 176.233 177.584 0.035 0.000 1.059 55 A CA -0.680 51.382 52.037 0.041 0.000 0.691 55 A CB 1.498 20.530 19.000 0.054 0.000 1.282 55 A HN 0.756 nan 8.150 nan 0.000 0.401 56 A N 0.996 123.832 122.820 0.026 0.000 2.331 56 A HA 0.662 5.002 4.320 0.034 0.000 0.283 56 A C -0.352 177.246 177.584 0.024 0.000 1.142 56 A CA -0.291 51.759 52.037 0.021 0.000 0.812 56 A CB 0.401 19.408 19.000 0.012 0.000 1.074 56 A HN 1.458 nan 8.150 nan 0.000 0.497 57 V N 2.466 122.395 119.914 0.025 0.000 2.487 57 V HA 0.696 4.836 4.120 0.034 0.000 0.298 57 V C 0.041 176.145 176.094 0.015 0.000 1.028 57 V CA -0.058 62.259 62.300 0.028 0.000 0.860 57 V CB 1.404 33.255 31.823 0.046 0.000 0.991 57 V HN 1.206 nan 8.190 nan 0.000 0.427 58 S N 2.475 118.180 115.700 0.009 0.000 2.607 58 S HA 0.814 5.305 4.470 0.034 0.000 0.273 58 S C -0.061 174.538 174.600 -0.002 0.000 1.148 58 S CA -0.406 57.794 58.200 -0.000 0.000 0.833 58 S CB 1.602 64.800 63.200 -0.004 0.000 1.130 58 S HN 1.138 nan 8.310 nan 0.000 0.470 59 G N -0.228 108.569 108.800 -0.006 0.000 2.491 59 G HA2 0.490 4.471 3.960 0.034 0.000 0.242 59 G HA3 0.490 4.471 3.960 0.034 0.000 0.242 59 G C 0.475 175.372 174.900 -0.005 0.000 1.266 59 G CA -0.119 44.979 45.100 -0.004 0.000 0.844 59 G HN 0.996 nan 8.290 nan 0.000 0.571 60 G N -0.083 108.715 108.800 -0.004 0.000 2.510 60 G HA2 0.438 4.418 3.960 0.034 0.000 0.280 60 G HA3 0.438 4.418 3.960 0.034 0.000 0.280 60 G C 1.405 176.309 174.900 0.007 0.000 1.386 60 G CA 0.309 45.406 45.100 -0.005 0.000 1.047 60 G HN 0.939 nan 8.290 nan 0.000 0.527 61 G N -0.230 108.578 108.800 0.013 0.000 2.513 61 G HA2 -0.135 3.845 3.960 0.034 0.000 0.219 61 G HA3 -0.135 3.845 3.960 0.034 0.000 0.219 61 G C 0.671 175.582 174.900 0.018 0.000 1.160 61 G CA 1.595 46.703 45.100 0.015 0.000 0.767 61 G HN 0.826 nan 8.290 nan 0.000 0.571 62 D N -0.625 119.794 120.400 0.030 0.000 2.299 62 D HA 0.261 4.921 4.640 0.034 0.000 0.243 62 D C -2.041 174.281 176.300 0.036 0.000 0.982 62 D CA -1.781 52.238 54.000 0.033 0.000 0.924 62 D CB 2.358 43.182 40.800 0.040 0.000 1.238 62 D HN 0.025 nan 8.370 nan 0.000 0.484 63 P HA -0.082 nan 4.420 nan 0.000 0.228 63 P C 0.635 177.964 177.300 0.048 0.000 1.151 63 P CA 0.829 63.947 63.100 0.029 0.000 0.770 63 P CB 0.214 31.927 31.700 0.021 0.000 0.786 64 K N -0.909 119.537 120.400 0.076 0.000 2.404 64 K HA 0.146 4.486 4.320 0.034 0.000 0.194 64 K C 0.228 176.939 176.600 0.185 0.000 1.023 64 K CA 0.320 56.685 56.287 0.131 0.000 1.094 64 K CB 0.272 32.845 32.500 0.122 0.000 0.841 64 K HN 0.080 nan 8.250 nan 0.000 0.523 65 T N 1.196 115.815 114.554 0.108 0.000 2.829 65 T HA 0.424 4.794 4.350 0.034 0.000 0.280 65 T C -0.771 173.940 174.700 0.018 0.000 0.999 65 T CA -0.510 61.599 62.100 0.015 0.000 0.983 65 T CB 1.873 70.726 68.868 -0.025 0.000 0.968 65 T HN -0.008 nan 8.240 nan 0.000 0.446 66 M N 3.197 122.800 119.600 0.004 0.000 2.383 66 M HA 0.611 5.111 4.480 0.034 0.000 0.325 66 M C -1.518 174.752 176.300 -0.050 0.000 1.092 66 M CA -0.761 54.551 55.300 0.020 0.000 0.961 66 M CB 1.489 34.159 32.600 0.116 0.000 1.672 66 M HN 0.332 nan 8.290 nan 0.000 0.438 67 V N 5.315 125.210 119.914 -0.032 0.000 2.495 67 V HA 0.529 4.670 4.120 0.034 0.000 0.298 67 V C -0.778 175.310 176.094 -0.010 0.000 1.031 67 V CA -0.698 61.576 62.300 -0.044 0.000 0.871 67 V CB 1.881 33.679 31.823 -0.041 0.000 0.988 67 V HN 0.685 nan 8.190 nan 0.000 0.432 68 I N 3.303 123.868 120.570 -0.007 0.000 2.362 68 I HA 0.463 4.653 4.170 0.034 0.000 0.289 68 I C 0.197 176.315 176.117 0.003 0.000 0.994 68 I CA 0.139 61.449 61.300 0.017 0.000 1.158 68 I CB 2.003 40.034 38.000 0.052 0.000 1.315 68 I HN 0.550 nan 8.210 nan 0.000 0.451 69 T N 7.249 121.806 114.554 0.007 0.000 2.821 69 T HA 0.395 4.765 4.350 0.034 0.000 0.307 69 T C -2.518 172.187 174.700 0.009 0.000 1.034 69 T CA -1.452 60.647 62.100 -0.001 0.000 0.953 69 T CB 0.894 69.759 68.868 -0.004 0.000 0.968 69 T HN 0.184 nan 8.240 nan 0.000 0.462 70 P HA 0.175 nan 4.420 nan 0.000 0.266 70 P C 0.578 177.887 177.300 0.014 0.000 1.195 70 P CA -0.176 62.932 63.100 0.014 0.000 0.768 70 P CB 0.548 32.246 31.700 -0.002 0.000 0.838 71 A N 2.340 125.173 122.820 0.022 0.000 2.015 71 A HA -0.005 4.335 4.320 0.034 0.000 0.219 71 A C 0.801 178.395 177.584 0.018 0.000 1.163 71 A CA 1.470 53.519 52.037 0.019 0.000 0.646 71 A CB -0.321 18.692 19.000 0.022 0.000 0.806 71 A HN 0.557 nan 8.150 nan 0.000 0.448 72 S N -0.833 114.880 115.700 0.022 0.000 2.632 72 S HA 0.578 5.068 4.470 0.034 0.000 0.289 72 S C -2.951 171.661 174.600 0.020 0.000 1.115 72 S CA -1.181 57.032 58.200 0.022 0.000 0.889 72 S CB 1.383 64.600 63.200 0.028 0.000 1.116 72 S HN 0.061 nan 8.310 nan 0.000 0.486 73 P HA 0.124 nan 4.420 nan 0.000 0.265 73 P C -0.862 176.453 177.300 0.026 0.000 1.187 73 P CA -0.074 63.034 63.100 0.014 0.000 0.766 73 P CB 0.192 31.902 31.700 0.017 0.000 0.820 74 L N 2.416 123.642 121.223 0.004 0.000 2.410 74 L HA 0.132 4.492 4.340 0.034 0.000 0.273 74 L C 1.396 178.330 176.870 0.107 0.000 1.152 74 L CA -0.179 54.669 54.840 0.013 0.000 0.855 74 L CB 0.051 41.992 42.059 -0.197 0.000 1.129 74 L HN 0.494 nan 8.230 nan 0.000 0.463 75 T N 0.676 115.347 114.554 0.194 0.000 2.828 75 T HA 0.490 4.861 4.350 0.034 0.000 0.290 75 T C 0.400 175.234 174.700 0.224 0.000 1.019 75 T CA -0.844 61.355 62.100 0.166 0.000 1.031 75 T CB 1.249 70.190 68.868 0.121 0.000 1.001 75 T HN 0.669 nan 8.240 nan 0.000 0.531 76 A N 0.918 123.822 122.820 0.140 0.000 2.540 76 A HA 0.606 4.946 4.320 0.034 0.000 0.239 76 A C 1.047 178.688 177.584 0.094 0.000 1.061 76 A CA 0.369 52.483 52.037 0.128 0.000 0.758 76 A CB -1.048 17.996 19.000 0.073 0.000 0.991 76 A HN 1.947 nan 8.150 nan 0.000 0.502 77 G N 0.296 109.149 108.800 0.088 0.000 2.352 77 G HA2 0.439 4.419 3.960 0.034 0.000 0.283 77 G HA3 0.439 4.419 3.960 0.034 0.000 0.283 77 G C -0.713 174.120 174.900 -0.112 0.000 1.308 77 G CA -0.148 44.908 45.100 -0.074 0.000 0.892 77 G HN 0.990 nan 8.290 nan 0.000 0.504 78 T N 0.624 115.002 114.554 -0.294 0.000 2.824 78 T HA 0.690 5.060 4.350 0.034 0.000 0.280 78 T C -1.238 173.126 174.700 -0.560 0.000 0.995 78 T CA 0.089 62.025 62.100 -0.273 0.000 1.009 78 T CB 1.049 69.814 68.868 -0.171 0.000 0.955 78 T HN 0.402 nan 8.240 nan 0.000 0.452 79 Y N 1.155 121.185 120.300 -0.450 0.000 2.524 79 Y HA 0.623 5.192 4.550 0.032 0.000 0.344 79 Y C 0.248 175.886 175.900 -0.436 0.000 1.012 79 Y CA -1.112 56.675 58.100 -0.521 0.000 1.068 79 Y CB 1.996 39.913 38.460 -0.906 0.000 1.249 79 Y HN 0.412 nan 8.280 nan 0.000 0.468 80 K N 1.383 121.747 120.400 -0.060 0.000 2.397 80 K HA 0.705 5.046 4.320 0.034 0.000 0.253 80 K C -2.044 174.625 176.600 0.115 0.000 0.932 80 K CA -0.651 55.648 56.287 0.019 0.000 0.795 80 K CB 1.534 34.034 32.500 0.000 0.000 1.159 80 K HN 0.505 nan 8.250 nan 0.000 0.424 81 V N 4.073 124.109 119.914 0.202 0.000 2.328 81 V HA 0.201 4.341 4.120 0.034 0.000 0.278 81 V C -0.709 175.523 176.094 0.230 0.000 1.021 81 V CA -0.810 61.643 62.300 0.254 0.000 0.838 81 V CB 1.155 33.187 31.823 0.347 0.000 0.999 81 V HN 0.756 nan 8.190 nan 0.000 0.447 82 D N 5.859 126.345 120.400 0.143 0.000 2.249 82 D HA 0.354 5.014 4.640 0.034 0.000 0.246 82 D C -0.273 176.111 176.300 0.140 0.000 1.114 82 D CA -0.002 54.019 54.000 0.035 0.000 0.854 82 D CB 1.222 42.017 40.800 -0.008 0.000 1.132 82 D HN 0.656 nan 8.370 nan 0.000 0.461 83 W N 1.524 122.891 121.300 0.112 0.000 2.882 83 W HA 0.650 5.320 4.660 0.017 0.000 0.345 83 W C -0.746 175.832 176.519 0.099 0.000 1.125 83 W CA -1.117 56.304 57.345 0.127 0.000 1.167 83 W CB 1.554 31.144 29.460 0.217 0.000 1.431 83 W HN 0.151 nan 8.180 nan 0.000 0.543 84 R N 1.551 122.311 120.500 0.433 0.000 2.538 84 R HA 0.620 4.980 4.340 0.034 0.000 0.292 84 R C -1.472 174.985 176.300 0.261 0.000 1.008 84 R CA -0.389 55.886 56.100 0.292 0.000 0.896 84 R CB 1.898 32.274 30.300 0.128 0.000 1.187 84 R HN 0.689 nan 8.270 nan 0.000 0.440 85 A N 3.689 126.647 122.820 0.231 0.000 2.356 85 A HA 0.672 5.012 4.320 0.034 0.000 0.310 85 A C -1.302 176.291 177.584 0.015 0.000 1.075 85 A CA -0.578 51.401 52.037 -0.096 0.000 0.746 85 A CB 1.794 20.445 19.000 -0.583 0.000 1.221 85 A HN 0.406 nan 8.150 nan 0.000 0.443 86 V N 1.492 121.408 119.914 0.003 0.000 2.638 86 V HA 0.701 4.842 4.120 0.034 0.000 0.306 86 V C 0.316 176.447 176.094 0.062 0.000 1.052 86 V CA -0.320 62.024 62.300 0.073 0.000 0.885 86 V CB 1.739 33.638 31.823 0.126 0.000 0.999 86 V HN 1.019 nan 8.190 nan 0.000 0.424 87 S N 1.868 117.618 115.700 0.084 0.000 2.786 87 S HA 0.404 4.894 4.470 0.034 0.000 0.302 87 S C 1.498 176.150 174.600 0.087 0.000 1.080 87 S CA 0.302 58.547 58.200 0.075 0.000 0.925 87 S CB 1.675 64.916 63.200 0.068 0.000 1.325 87 S HN 1.013 nan 8.310 nan 0.000 0.576 88 S N 0.735 116.481 115.700 0.076 0.000 2.474 88 S HA -0.109 4.382 4.470 0.034 0.000 0.235 88 S C 0.948 175.584 174.600 0.061 0.000 0.997 88 S CA 1.473 59.713 58.200 0.067 0.000 0.949 88 S CB -0.780 62.453 63.200 0.055 0.000 0.766 88 S HN 0.786 nan 8.310 nan 0.000 0.517 89 D N 1.086 121.544 120.400 0.096 0.000 2.349 89 D HA 0.004 4.664 4.640 0.034 0.000 0.224 89 D C 1.288 177.582 176.300 -0.010 0.000 1.029 89 D CA 1.045 55.116 54.000 0.118 0.000 0.879 89 D CB -0.745 40.214 40.800 0.265 0.000 0.906 89 D HN 0.601 nan 8.370 nan 0.000 0.528 90 T N -4.253 110.271 114.554 -0.050 0.000 7.013 90 T HA -0.259 4.111 4.350 0.034 0.000 0.288 90 T C 0.009 174.544 174.700 -0.276 0.000 2.146 90 T CA 0.441 62.411 62.100 -0.216 0.000 3.498 90 T CB -2.913 65.746 68.868 -0.348 0.000 1.517 90 T HN 0.201 nan 8.240 nan 0.000 1.113 91 F N 4.350 124.292 119.950 -0.013 0.000 2.472 91 F HA 0.488 5.039 4.527 0.039 0.000 0.364 91 F C -1.621 174.175 175.800 -0.006 0.000 1.090 91 F CA -1.916 56.067 58.000 -0.028 0.000 1.188 91 F CB 0.826 39.800 39.000 -0.044 0.000 1.105 91 F HN 0.028 nan 8.300 nan 0.000 0.536 92 P HA 0.184 nan 4.420 nan 0.000 0.281 92 P C -0.700 176.669 177.300 0.115 0.000 1.252 92 P CA -0.065 63.090 63.100 0.092 0.000 0.778 92 P CB 1.265 32.982 31.700 0.029 0.000 0.895 93 I N 3.484 124.151 120.570 0.162 0.000 2.441 93 I HA 0.376 4.566 4.170 0.034 0.000 0.295 93 I C 0.925 177.128 176.117 0.144 0.000 0.994 93 I CA -0.392 61.024 61.300 0.193 0.000 1.144 93 I CB 1.605 39.818 38.000 0.354 0.000 1.314 93 I HN 0.375 nan 8.210 nan 0.000 0.445 94 T N 1.630 116.113 114.554 -0.118 0.000 2.908 94 T HA 0.955 5.325 4.350 0.034 0.000 0.290 94 T C -0.136 173.953 174.700 -1.018 0.000 1.034 94 T CA -0.812 60.985 62.100 -0.506 0.000 1.010 94 T CB 2.665 71.358 68.868 -0.292 0.000 1.068 94 T HN 0.933 nan 8.240 nan 0.000 0.481 95 G N 0.024 107.774 108.800 -1.749 0.000 2.548 95 G HA2 0.601 4.581 3.960 0.034 0.000 0.301 95 G HA3 0.601 4.581 3.960 0.034 0.000 0.301 95 G C -1.599 172.684 174.900 -1.028 0.000 1.349 95 G CA -0.851 43.484 45.100 -1.274 0.000 0.792 95 G HN 0.855 nan 8.290 nan 0.000 0.481 96 S N -1.687 113.831 115.700 -0.303 0.000 2.569 96 S HA 0.772 5.263 4.470 0.034 0.000 0.280 96 S C -0.992 173.753 174.600 0.242 0.000 1.111 96 S CA -0.499 57.691 58.200 -0.017 0.000 0.887 96 S CB 2.069 65.252 63.200 -0.028 0.000 1.095 96 S HN 0.810 nan 8.310 nan 0.000 0.476 97 V N 2.162 122.255 119.914 0.299 0.000 2.638 97 V HA 0.596 4.737 4.120 0.034 0.000 0.306 97 V C -0.454 175.796 176.094 0.261 0.000 1.052 97 V CA -0.540 61.936 62.300 0.293 0.000 0.885 97 V CB 2.149 34.168 31.823 0.327 0.000 0.999 97 V HN 0.926 nan 8.190 nan 0.000 0.424 98 T N 5.831 120.516 114.554 0.218 0.000 2.823 98 T HA 0.843 5.213 4.350 0.034 0.000 0.279 98 T C -0.750 174.103 174.700 0.255 0.000 0.998 98 T CA -0.260 61.928 62.100 0.146 0.000 0.994 98 T CB 1.120 70.031 68.868 0.071 0.000 0.960 98 T HN 0.617 nan 8.240 nan 0.000 0.448 99 F N -0.391 119.631 119.950 0.119 0.000 2.686 99 F HA 0.816 5.361 4.527 0.030 0.000 0.311 99 F C -1.346 174.547 175.800 0.154 0.000 1.128 99 F CA -1.498 56.566 58.000 0.107 0.000 0.946 99 F CB 1.416 40.463 39.000 0.079 0.000 1.336 99 F HN 0.243 nan 8.300 nan 0.000 0.457 100 K N 1.411 121.988 120.400 0.295 0.000 2.259 100 K HA 0.758 5.098 4.320 0.034 0.000 0.252 100 K C -1.657 175.131 176.600 0.313 0.000 0.936 100 K CA -1.158 55.255 56.287 0.210 0.000 0.810 100 K CB 2.792 35.365 32.500 0.121 0.000 1.143 100 K HN 0.536 nan 8.250 nan 0.000 0.427 101 V N 3.858 123.945 119.914 0.288 0.000 2.417 101 V HA 0.263 4.404 4.120 0.034 0.000 0.291 101 V C -0.285 175.904 176.094 0.158 0.000 1.024 101 V CA -0.735 61.713 62.300 0.246 0.000 0.861 101 V CB 1.120 33.116 31.823 0.288 0.000 0.985 101 V HN 0.755 nan 8.190 nan 0.000 0.436 102 K N 0.000 120.469 120.400 0.115 0.000 2.780 102 K HA 0.000 4.340 4.320 0.034 0.000 0.191 102 K CA 0.000 56.334 56.287 0.078 0.000 0.838 102 K CB 0.000 32.541 32.500 0.068 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543