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 3i9d_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR GHGK 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 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.709 31.700 0.016 0.000 0.726 3 R N 1.458 121.967 120.500 0.015 0.000 0.882 3 R HA 0.612 4.952 4.340 -0.000 0.000 0.048 3 R C 0.240 176.547 176.300 0.011 0.000 0.434 3 R CA 1.230 57.340 56.100 0.015 0.000 2.152 3 R CB -0.999 29.314 30.300 0.021 0.000 0.480 3 R HN 0.508 nan 8.270 nan 0.000 0.799 4 S N -1.960 113.747 115.700 0.012 0.000 2.586 4 S HA 0.456 4.926 4.470 -0.000 0.000 0.277 4 S C -2.211 172.395 174.600 0.011 0.000 1.131 4 S CA -0.786 57.420 58.200 0.009 0.000 0.848 4 S CB 0.530 63.734 63.200 0.007 0.000 1.091 4 S HN 0.188 nan 8.310 nan 0.000 0.453 5 L N 3.995 125.224 121.223 0.009 0.000 2.301 5 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 5 L C 0.559 177.434 176.870 0.008 0.000 1.022 5 L CA 0.374 55.219 54.840 0.009 0.000 0.854 5 L CB 0.574 42.638 42.059 0.008 0.000 1.226 5 L HN 0.955 nan 8.230 nan 0.000 0.429 6 K N 1.531 121.937 120.400 0.010 0.000 2.644 6 K HA 0.059 4.379 4.320 -0.000 0.000 0.156 6 K C 0.352 176.958 176.600 0.011 0.000 1.957 6 K CA 0.066 56.358 56.287 0.009 0.000 1.331 6 K CB 1.203 33.707 32.500 0.007 0.000 2.145 6 K HN 0.474 nan 8.250 nan 0.000 0.574 7 K N -0.187 120.220 120.400 0.013 0.000 2.328 7 K HA 0.703 5.023 4.320 -0.000 0.000 0.305 7 K C 0.499 177.113 176.600 0.024 0.000 0.963 7 K CA -0.207 56.090 56.287 0.018 0.000 0.930 7 K CB 0.640 33.148 32.500 0.013 0.000 3.478 7 K HN 0.061 nan 8.250 nan 0.000 1.191 8 G N -0.320 108.497 108.800 0.028 0.000 2.587 8 G HA2 0.031 3.991 3.960 -0.000 0.000 0.212 8 G HA3 0.031 3.991 3.960 -0.000 0.000 0.212 8 G C 0.277 175.219 174.900 0.071 0.000 1.327 8 G CA 0.865 45.988 45.100 0.040 0.000 0.898 8 G HN 1.952 nan 8.290 nan 0.000 0.551 9 V N -3.502 116.465 119.914 0.088 0.000 6.086 9 V HA 0.200 4.320 4.120 -0.000 0.000 0.331 9 V C 0.578 176.852 176.094 0.299 0.000 0.467 9 V CA 1.907 64.287 62.300 0.133 0.000 0.678 9 V CB -2.158 29.722 31.823 0.096 0.000 0.318 9 V HN 2.972 nan 8.190 nan 0.000 1.180 10 F N -1.883 118.069 119.950 0.004 0.000 2.183 10 F HA 0.164 4.691 4.527 0.000 0.000 0.318 10 F C -0.422 175.382 175.800 0.006 0.000 0.517 10 F CA 0.732 58.736 58.000 0.007 0.000 0.912 10 F CB -0.639 38.366 39.000 0.008 0.000 4.135 10 F HN 1.781 nan 8.300 nan 0.000 0.137 11 V N 2.541 121.615 119.914 -1.400 0.000 2.818 11 V HA 0.547 4.667 4.120 -0.000 0.000 0.283 11 V C -1.410 173.888 176.094 -1.325 0.000 1.366 11 V CA 0.412 62.016 62.300 -1.159 0.000 0.934 11 V CB 1.582 33.147 31.823 -0.430 0.000 1.100 11 V HN 1.227 nan 8.190 nan 0.000 0.447 12 D N 4.202 123.961 120.400 -1.068 0.000 3.554 12 D HA 0.016 4.656 4.640 -0.000 0.000 0.120 12 D C 0.765 177.150 176.300 0.142 0.000 0.818 12 D CA 0.571 54.312 54.000 -0.431 0.000 2.049 12 D CB 0.093 40.650 40.800 -0.405 0.000 0.392 12 D HN 0.798 nan 8.370 nan 0.000 0.914 13 D N -0.356 120.180 120.400 0.228 0.000 2.276 13 D HA -0.320 4.320 4.640 -0.000 0.000 0.200 13 D C 1.387 177.904 176.300 0.363 0.000 1.004 13 D CA 1.449 55.654 54.000 0.342 0.000 0.898 13 D CB -0.132 40.796 40.800 0.213 0.000 0.906 13 D HN 0.505 nan 8.370 nan 0.000 0.457 14 H N 1.898 121.058 119.070 0.150 0.000 2.734 14 H HA -0.221 4.335 4.556 -0.000 0.000 0.206 14 H C 2.460 177.856 175.328 0.113 0.000 0.991 14 H CA 1.993 58.112 56.048 0.118 0.000 1.539 14 H CB -1.166 28.671 29.762 0.124 0.000 2.056 14 H HN 0.324 nan 8.280 nan 0.000 1.035 15 L N -1.198 120.203 121.223 0.297 0.000 2.021 15 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 15 L C 2.552 179.482 176.870 0.100 0.000 1.074 15 L CA 1.958 56.890 54.840 0.154 0.000 0.760 15 L CB -1.192 40.946 42.059 0.133 0.000 0.889 15 L HN 0.264 nan 8.230 nan 0.000 0.433 16 L N 0.604 121.899 121.223 0.119 0.000 1.997 16 L HA -0.312 4.028 4.340 -0.000 0.000 0.227 16 L C 2.770 179.667 176.870 0.045 0.000 1.087 16 L CA 2.565 57.422 54.840 0.027 0.000 0.797 16 L CB -1.010 41.087 42.059 0.062 0.000 0.902 16 L HN 0.543 nan 8.230 nan 0.000 0.441 17 E N -0.120 120.132 120.200 0.086 0.000 2.017 17 E HA -0.327 4.023 4.350 -0.000 0.000 0.193 17 E C 2.247 178.867 176.600 0.032 0.000 0.997 17 E CA 1.840 58.274 56.400 0.057 0.000 0.804 17 E CB -0.224 29.515 29.700 0.065 0.000 0.757 17 E HN 0.532 nan 8.360 nan 0.000 0.448 18 K N 0.493 120.914 120.400 0.035 0.000 2.211 18 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 18 K C 1.886 178.481 176.600 -0.008 0.000 1.047 18 K CA 1.457 57.749 56.287 0.009 0.000 0.935 18 K CB -0.348 32.160 32.500 0.014 0.000 0.728 18 K HN 0.075 nan 8.250 nan 0.000 0.452 19 V N 0.772 120.688 119.914 0.003 0.000 2.788 19 V HA -0.062 4.058 4.120 -0.000 0.000 0.251 19 V C 2.156 178.260 176.094 0.018 0.000 1.068 19 V CA 1.089 63.387 62.300 -0.004 0.000 1.090 19 V CB -0.344 31.486 31.823 0.012 0.000 0.710 19 V HN 0.242 nan 8.190 nan 0.000 0.467 20 L N 0.730 121.962 121.223 0.014 0.000 2.046 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 20 L C 2.704 179.586 176.870 0.019 0.000 1.077 20 L CA 2.207 57.057 54.840 0.017 0.000 0.747 20 L CB -0.608 41.459 42.059 0.012 0.000 0.896 20 L HN 0.549 nan 8.230 nan 0.000 0.432 21 E N 0.133 120.338 120.200 0.010 0.000 2.072 21 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 21 E C 2.106 178.713 176.600 0.011 0.000 0.985 21 E CA 1.105 57.509 56.400 0.006 0.000 0.801 21 E CB -0.419 29.280 29.700 -0.003 0.000 0.750 21 E HN 0.189 nan 8.360 nan 0.000 0.452 22 L N 1.653 122.876 121.223 -0.001 0.000 2.127 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 22 L C 1.937 178.874 176.870 0.111 0.000 1.089 22 L CA 1.697 56.537 54.840 0.001 0.000 0.757 22 L CB -1.078 40.890 42.059 -0.152 0.000 0.899 22 L HN 0.281 nan 8.230 nan 0.000 0.434 23 N N -0.647 118.119 118.700 0.111 0.000 2.124 23 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 23 N C 0.991 176.535 175.510 0.057 0.000 1.045 23 N CA 0.775 53.887 53.050 0.104 0.000 0.846 23 N CB -0.087 38.440 38.487 0.065 0.000 1.020 23 N HN 0.260 nan 8.380 nan 0.000 0.432 24 A N 1.184 124.026 122.820 0.036 0.000 3.051 24 A HA 0.155 4.475 4.320 -0.000 0.000 0.257 24 A C -0.067 177.530 177.584 0.022 0.000 1.785 24 A CA 0.602 52.652 52.037 0.023 0.000 1.420 24 A CB -0.663 18.346 19.000 0.015 0.000 1.063 24 A HN 0.379 nan 8.150 nan 0.000 0.630 25 K N -0.133 120.284 120.400 0.028 0.000 1.911 25 K HA 0.088 4.408 4.320 -0.000 0.000 0.431 25 K C 0.497 177.120 176.600 0.039 0.000 1.827 25 K CA 0.693 56.994 56.287 0.024 0.000 0.818 25 K CB -1.340 31.168 32.500 0.015 0.000 1.680 25 K HN 0.806 nan 8.250 nan 0.000 0.343 26 G N 2.153 110.978 108.800 0.042 0.000 1.940 26 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.544 26 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.544 26 G C 0.297 175.238 174.900 0.069 0.000 1.222 26 G CA 1.491 46.626 45.100 0.058 0.000 1.086 26 G HN 0.835 nan 8.290 nan 0.000 0.519 27 E N -1.448 118.787 120.200 0.058 0.000 3.925 27 E HA -0.334 4.016 4.350 -0.000 0.000 0.197 27 E C 0.377 177.030 176.600 0.088 0.000 1.179 27 E CA 1.449 57.881 56.400 0.053 0.000 2.268 27 E CB -1.066 28.653 29.700 0.031 0.000 1.806 27 E HN 1.407 nan 8.360 nan 0.000 0.369 28 K N 1.052 121.519 120.400 0.112 0.000 4.685 28 K HA -0.143 4.177 4.320 -0.000 0.000 0.926 28 K C -0.487 176.144 176.600 0.050 0.000 1.632 28 K CA 1.191 57.579 56.287 0.168 0.000 1.408 28 K CB -0.824 31.881 32.500 0.341 0.000 2.811 28 K HN 0.503 nan 8.250 nan 0.000 0.212 29 R N 3.028 123.505 120.500 -0.039 0.000 2.120 29 R HA 0.628 4.968 4.340 -0.000 0.000 0.117 29 R C 0.670 176.948 176.300 -0.036 0.000 1.688 29 R CA -0.419 55.662 56.100 -0.032 0.000 1.540 29 R CB -0.131 30.142 30.300 -0.045 0.000 1.245 29 R HN 0.539 nan 8.270 nan 0.000 0.482 30 L N -1.250 119.944 121.223 -0.049 0.000 2.171 30 L HA 0.727 5.067 4.340 -0.000 0.000 0.253 30 L C -0.527 176.304 176.870 -0.064 0.000 1.054 30 L CA -1.292 53.523 54.840 -0.041 0.000 0.927 30 L CB 1.148 43.192 42.059 -0.024 0.000 1.513 30 L HN 0.806 nan 8.230 nan 0.000 0.471 31 I N 0.210 120.744 120.570 -0.061 0.000 2.775 31 I HA 0.189 4.359 4.170 -0.000 0.000 0.273 31 I C -0.574 175.478 176.117 -0.108 0.000 1.552 31 I CA -0.193 61.065 61.300 -0.070 0.000 1.187 31 I CB 1.096 39.056 38.000 -0.066 0.000 1.565 31 I HN 0.808 nan 8.210 nan 0.000 0.413 32 K N 3.262 123.562 120.400 -0.167 0.000 2.332 32 K HA 0.673 4.993 4.320 -0.000 0.000 0.246 32 K C -0.096 176.323 176.600 -0.301 0.000 1.066 32 K CA 0.135 56.176 56.287 -0.409 0.000 0.898 32 K CB 0.754 32.895 32.500 -0.598 0.000 1.192 32 K HN 0.623 nan 8.250 nan 0.000 0.509 33 T N -1.713 112.509 114.554 -0.554 0.000 2.820 33 T HA 0.192 4.542 4.350 -0.000 0.000 0.326 33 T C -1.866 172.722 174.700 -0.187 0.000 1.856 33 T CA -0.724 61.321 62.100 -0.092 0.000 1.023 33 T CB 0.176 69.056 68.868 0.021 0.000 1.810 33 T HN 0.678 nan 8.240 nan 0.000 0.514 34 W N 1.962 123.317 121.300 0.091 0.000 1.578 34 W HA 0.376 5.036 4.660 -0.000 0.000 0.264 34 W C 0.618 177.203 176.519 0.109 0.000 0.867 34 W CA -0.518 56.918 57.345 0.152 0.000 1.833 34 W CB 0.741 30.257 29.460 0.094 0.000 1.008 34 W HN 0.621 nan 8.180 nan 0.000 0.460 35 S N 1.750 117.596 115.700 0.243 0.000 2.252 35 S HA 0.169 4.639 4.470 -0.000 0.000 0.180 35 S C 1.335 176.017 174.600 0.136 0.000 1.534 35 S CA -0.526 57.758 58.200 0.140 0.000 1.141 35 S CB -0.016 63.224 63.200 0.067 0.000 1.122 35 S HN 0.340 nan 8.310 nan 0.000 0.475 36 R N 2.324 122.908 120.500 0.140 0.000 2.276 36 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 36 R C 1.615 177.982 176.300 0.112 0.000 1.017 36 R CA 0.506 56.682 56.100 0.128 0.000 1.010 36 R CB -0.424 29.946 30.300 0.116 0.000 0.900 36 R HN 0.522 nan 8.270 nan 0.000 0.469 37 R N 1.407 121.957 120.500 0.085 0.000 2.339 37 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 37 R C 0.226 176.561 176.300 0.058 0.000 1.018 37 R CA 0.656 56.785 56.100 0.048 0.000 1.036 37 R CB 0.011 30.309 30.300 -0.003 0.000 0.899 37 R HN 0.244 nan 8.270 nan 0.000 0.473 38 S N -0.998 114.788 115.700 0.143 0.000 2.738 38 S HA 0.467 4.937 4.470 -0.000 0.000 0.284 38 S C 0.210 175.001 174.600 0.318 0.000 1.146 38 S CA -0.698 57.701 58.200 0.332 0.000 0.997 38 S CB 1.852 65.362 63.200 0.517 0.000 1.081 38 S HN 0.092 nan 8.310 nan 0.000 0.553 39 T N 0.372 115.172 114.554 0.410 0.000 2.847 39 T HA 0.698 5.048 4.350 -0.000 0.000 0.237 39 T C -0.155 174.568 174.700 0.039 0.000 1.049 39 T CA -0.498 61.706 62.100 0.174 0.000 1.107 39 T CB -0.048 68.904 68.868 0.141 0.000 2.638 39 T HN 0.772 nan 8.240 nan 0.000 0.487 40 I N -0.052 120.473 120.570 -0.076 0.000 2.951 40 I HA 0.387 4.557 4.170 -0.000 0.000 0.304 40 I C -0.672 175.353 176.117 -0.153 0.000 1.550 40 I CA -1.111 60.110 61.300 -0.132 0.000 0.947 40 I CB 1.046 38.993 38.000 -0.089 0.000 1.351 40 I HN 0.658 nan 8.210 nan 0.000 0.548 41 V N 0.625 120.448 119.914 -0.151 0.000 2.001 41 V HA -0.236 3.884 4.120 -0.000 0.000 0.117 41 V C -2.097 173.925 176.094 -0.120 0.000 2.527 41 V CA 0.920 63.144 62.300 -0.127 0.000 1.915 41 V CB -2.016 29.739 31.823 -0.115 0.000 1.201 41 V HN 0.834 nan 8.190 nan 0.000 0.430 42 P HA 0.041 nan 4.420 nan 0.000 0.239 42 P C 0.373 177.626 177.300 -0.079 0.000 1.184 42 P CA 1.538 64.589 63.100 -0.082 0.000 0.760 42 P CB -0.261 31.400 31.700 -0.065 0.000 0.884 43 E N -0.063 120.090 120.200 -0.078 0.000 2.674 43 E HA 0.245 4.595 4.350 -0.000 0.000 0.240 43 E C 0.271 176.846 176.600 -0.041 0.000 1.213 43 E CA -0.128 56.238 56.400 -0.057 0.000 1.357 43 E CB -0.133 29.540 29.700 -0.045 0.000 1.467 43 E HN 0.278 nan 8.360 nan 0.000 0.448 44 M N -0.591 118.976 119.600 -0.055 0.000 1.961 44 M HA -0.060 4.420 4.480 -0.000 0.000 0.415 44 M C 1.495 177.747 176.300 -0.080 0.000 0.843 44 M CA 0.336 55.625 55.300 -0.019 0.000 1.157 44 M CB 0.305 32.876 32.600 -0.047 0.000 2.358 44 M HN 0.070 nan 8.290 nan 0.000 0.818 45 V N -0.708 119.130 119.914 -0.127 0.000 2.352 45 V HA -0.240 3.880 4.120 -0.000 0.000 0.263 45 V C 1.584 177.548 176.094 -0.217 0.000 1.103 45 V CA 2.544 64.739 62.300 -0.174 0.000 1.099 45 V CB -1.781 29.958 31.823 -0.140 0.000 0.685 45 V HN 0.601 nan 8.190 nan 0.000 0.455 46 G N -2.148 106.537 108.800 -0.191 0.000 3.062 46 G HA2 0.202 4.162 3.960 -0.000 0.000 0.228 46 G HA3 0.202 4.162 3.960 -0.000 0.000 0.228 46 G C 0.411 175.337 174.900 0.043 0.000 1.094 46 G CA -0.180 44.864 45.100 -0.092 0.000 0.782 46 G HN 0.600 nan 8.290 nan 0.000 0.541 47 H N 0.886 119.994 119.070 0.063 0.000 2.505 47 H HA 0.416 4.972 4.556 -0.000 0.000 0.355 47 H C 0.096 175.484 175.328 0.100 0.000 1.179 47 H CA 0.314 56.409 56.048 0.077 0.000 1.343 47 H CB 1.365 31.139 29.762 0.021 0.000 1.501 47 H HN 0.104 nan 8.280 nan 0.000 0.569 48 T N 0.612 115.317 114.554 0.252 0.000 2.772 48 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 48 T C 0.282 175.022 174.700 0.066 0.000 0.994 48 T CA -0.806 61.389 62.100 0.157 0.000 0.951 48 T CB 0.026 68.975 68.868 0.136 0.000 0.933 48 T HN 0.322 nan 8.240 nan 0.000 0.447 49 I N 2.118 122.712 120.570 0.041 0.000 2.562 49 I HA 0.651 4.821 4.170 -0.000 0.000 0.301 49 I C 0.299 176.413 176.117 -0.004 0.000 1.003 49 I CA -1.598 59.703 61.300 0.001 0.000 1.127 49 I CB 1.926 39.926 38.000 0.001 0.000 1.304 49 I HN 0.798 nan 8.210 nan 0.000 0.446 50 A N 5.623 128.411 122.820 -0.053 0.000 2.341 50 A HA 0.596 4.916 4.320 -0.000 0.000 0.326 50 A C -0.211 177.343 177.584 -0.049 0.000 1.402 50 A CA -0.455 51.558 52.037 -0.040 0.000 0.957 50 A CB 0.085 19.040 19.000 -0.076 0.000 1.151 50 A HN 0.462 nan 8.150 nan 0.000 0.533 51 V N 1.840 121.778 119.914 0.039 0.000 3.051 51 V HA 0.072 4.192 4.120 -0.000 0.000 0.306 51 V C -0.223 175.966 176.094 0.159 0.000 1.083 51 V CA 0.096 62.441 62.300 0.075 0.000 1.104 51 V CB 0.847 32.728 31.823 0.096 0.000 1.027 51 V HN 0.719 nan 8.190 nan 0.000 0.483 52 Y N 3.438 123.729 120.300 -0.016 0.000 2.345 52 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 52 Y C 0.861 176.755 175.900 -0.010 0.000 0.959 52 Y CA -1.578 56.490 58.100 -0.053 0.000 1.204 52 Y CB 1.068 39.398 38.460 -0.217 0.000 1.135 52 Y HN 0.760 nan 8.280 nan 0.000 0.477 53 N N 2.371 120.803 118.700 -0.445 0.000 2.467 53 N HA 0.209 4.949 4.740 -0.000 0.000 0.184 53 N C 1.252 176.443 175.510 -0.531 0.000 1.106 53 N CA 0.844 53.678 53.050 -0.360 0.000 0.892 53 N CB 0.508 38.860 38.487 -0.225 0.000 0.969 53 N HN 0.864 nan 8.380 nan 0.000 0.454 54 G N -0.310 107.746 108.800 -1.239 0.000 2.284 54 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.201 54 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.201 54 G C 0.797 175.323 174.900 -0.623 0.000 0.998 54 G CA 0.256 44.865 45.100 -0.818 0.000 0.651 54 G HN 0.447 nan 8.290 nan 0.000 0.489 55 K N 0.290 120.305 120.400 -0.642 0.000 2.344 55 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 55 K C 0.883 177.466 176.600 -0.028 0.000 1.132 55 K CA 1.254 57.427 56.287 -0.190 0.000 0.935 55 K CB 0.250 32.669 32.500 -0.135 0.000 1.089 55 K HN 0.666 nan 8.250 nan 0.000 0.496 56 Q N -1.062 118.637 119.800 -0.169 0.000 2.829 56 Q HA 0.194 4.534 4.340 -0.000 0.000 0.296 56 Q C -1.511 174.460 176.000 -0.049 0.000 0.893 56 Q CA -1.024 54.771 55.803 -0.013 0.000 0.772 56 Q CB 0.465 29.184 28.738 -0.031 0.000 1.489 56 Q HN 0.028 nan 8.270 nan 0.000 0.420 57 H N 1.234 120.385 119.070 0.135 0.000 3.004 57 H HA 0.309 4.865 4.556 -0.000 0.000 0.267 57 H C 0.083 175.410 175.328 -0.003 0.000 1.165 57 H CA -0.107 55.945 56.048 0.007 0.000 1.450 57 H CB 0.436 30.123 29.762 -0.125 0.000 1.488 57 H HN 0.498 nan 8.280 nan 0.000 0.478 58 V N 2.698 122.673 119.914 0.102 0.000 2.488 58 V HA 0.277 4.397 4.120 -0.000 0.000 0.277 58 V C -2.200 173.937 176.094 0.071 0.000 1.046 58 V CA -2.125 60.216 62.300 0.068 0.000 0.986 58 V CB 1.253 33.107 31.823 0.051 0.000 0.989 58 V HN 0.435 nan 8.190 nan 0.000 0.475 59 P HA 0.214 nan 4.420 nan 0.000 0.269 59 P C -0.415 176.930 177.300 0.074 0.000 1.252 59 P CA 0.165 63.299 63.100 0.057 0.000 0.780 59 P CB 0.996 32.722 31.700 0.044 0.000 0.829 60 V N 5.533 125.494 119.914 0.078 0.000 2.630 60 V HA 0.320 4.440 4.120 -0.000 0.000 0.305 60 V C -0.300 175.872 176.094 0.130 0.000 1.046 60 V CA -0.702 61.652 62.300 0.090 0.000 0.934 60 V CB 1.522 33.376 31.823 0.050 0.000 1.003 60 V HN 0.425 nan 8.190 nan 0.000 0.451 61 Y N 4.576 124.857 120.300 -0.032 0.000 2.364 61 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 61 Y C -0.558 175.286 175.900 -0.093 0.000 0.975 61 Y CA -1.634 56.442 58.100 -0.040 0.000 1.089 61 Y CB 1.197 39.646 38.460 -0.019 0.000 1.192 61 Y HN 0.432 nan 8.280 nan 0.000 0.454 62 I N 4.237 124.501 120.570 -0.510 0.000 2.793 62 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 62 I C 0.186 175.858 176.117 -0.742 0.000 0.998 62 I CA -0.531 60.441 61.300 -0.548 0.000 1.140 62 I CB 1.421 39.229 38.000 -0.319 0.000 1.327 62 I HN 0.721 nan 8.210 nan 0.000 0.491 63 T N 0.615 114.892 114.554 -0.461 0.000 3.128 63 T HA 0.172 4.522 4.350 -0.000 0.000 0.363 63 T C 0.658 175.245 174.700 -0.188 0.000 1.610 63 T CA -0.434 61.464 62.100 -0.336 0.000 1.126 63 T CB 0.885 69.554 68.868 -0.332 0.000 1.416 63 T HN 0.809 nan 8.240 nan 0.000 0.480 64 E N 3.074 123.195 120.200 -0.132 0.000 2.233 64 E HA -0.396 3.954 4.350 -0.000 0.000 0.210 64 E C 1.390 177.964 176.600 -0.045 0.000 1.046 64 E CA 2.496 58.848 56.400 -0.081 0.000 0.844 64 E CB -0.953 28.712 29.700 -0.059 0.000 0.741 64 E HN 0.882 nan 8.360 nan 0.000 0.465 65 N N 1.445 120.126 118.700 -0.031 0.000 2.348 65 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 65 N C 1.417 176.973 175.510 0.077 0.000 1.019 65 N CA 1.201 54.263 53.050 0.019 0.000 0.880 65 N CB -0.463 38.038 38.487 0.024 0.000 0.965 65 N HN 0.412 nan 8.380 nan 0.000 0.437 66 M N -1.022 118.606 119.600 0.047 0.000 3.106 66 M HA 0.406 4.886 4.480 -0.000 0.000 0.213 66 M C -0.350 175.963 176.300 0.022 0.000 1.117 66 M CA -0.506 54.883 55.300 0.149 0.000 0.900 66 M CB 1.385 34.007 32.600 0.038 0.000 1.339 66 M HN -0.217 nan 8.290 nan 0.000 0.542 67 V N 0.810 120.724 119.914 0.001 0.000 2.649 67 V HA 0.060 4.180 4.120 -0.000 0.000 0.248 67 V C 2.155 178.202 176.094 -0.079 0.000 1.054 67 V CA 2.292 64.556 62.300 -0.060 0.000 1.073 67 V CB 0.011 31.797 31.823 -0.061 0.000 0.699 67 V HN 0.895 nan 8.190 nan 0.000 0.463 68 G N -1.841 106.875 108.800 -0.141 0.000 2.656 68 G HA2 0.009 3.969 3.960 -0.000 0.000 0.211 68 G HA3 0.009 3.969 3.960 -0.000 0.000 0.211 68 G C 0.549 175.365 174.900 -0.141 0.000 1.137 68 G CA -0.247 44.745 45.100 -0.179 0.000 0.802 68 G HN 0.526 nan 8.290 nan 0.000 0.527 69 H N 2.464 121.623 119.070 0.148 0.000 3.046 69 H HA 0.092 4.648 4.556 -0.000 0.000 0.303 69 H C 0.494 176.000 175.328 0.296 0.000 1.002 69 H CA 0.075 56.273 56.048 0.250 0.000 1.460 69 H CB 0.691 30.703 29.762 0.417 0.000 1.493 69 H HN 0.092 nan 8.280 nan 0.000 0.559 70 K N 2.872 123.453 120.400 0.302 0.000 2.296 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.259 70 K C 1.756 178.546 176.600 0.316 0.000 1.000 70 K CA -0.189 56.244 56.287 0.244 0.000 0.844 70 K CB 0.469 33.080 32.500 0.185 0.000 1.008 70 K HN 0.525 nan 8.250 nan 0.000 0.532 71 L N 0.367 121.727 121.223 0.229 0.000 2.068 71 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 71 L C 2.309 179.337 176.870 0.264 0.000 1.076 71 L CA 1.588 56.561 54.840 0.222 0.000 0.753 71 L CB -0.729 41.419 42.059 0.149 0.000 0.910 71 L HN 0.901 nan 8.230 nan 0.000 0.439 72 G N -0.615 108.296 108.800 0.184 0.000 2.527 72 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 72 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 72 G C 1.267 176.218 174.900 0.084 0.000 1.117 72 G CA 0.381 45.555 45.100 0.122 0.000 0.759 72 G HN 0.432 nan 8.290 nan 0.000 0.556 73 E N -0.807 119.460 120.200 0.113 0.000 2.502 73 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 73 E C 0.153 176.460 176.600 -0.488 0.000 1.062 73 E CA 0.034 56.328 56.400 -0.176 0.000 0.867 73 E CB 0.040 29.583 29.700 -0.260 0.000 0.888 73 E HN 0.611 nan 8.360 nan 0.000 0.510 74 F N -0.101 119.857 119.950 0.013 0.000 2.835 74 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 74 F C 0.149 175.954 175.800 0.009 0.000 1.202 74 F CA -0.455 57.550 58.000 0.007 0.000 1.240 74 F CB 1.450 40.459 39.000 0.016 0.000 1.005 74 F HN -0.164 nan 8.300 nan 0.000 0.507 75 A N 0.467 123.345 122.820 0.097 0.000 3.277 75 A HA 0.515 4.835 4.320 -0.000 0.000 0.281 75 A C -2.730 174.855 177.584 0.002 0.000 1.179 75 A CA -1.156 50.915 52.037 0.056 0.000 0.879 75 A CB -0.301 18.741 19.000 0.069 0.000 1.374 75 A HN -0.011 nan 8.150 nan 0.000 0.590 76 P HA 0.015 nan 4.420 nan 0.000 0.261 76 P C 1.238 178.515 177.300 -0.039 0.000 1.158 76 P CA 0.788 63.868 63.100 -0.033 0.000 0.758 76 P CB 0.749 32.432 31.700 -0.027 0.000 0.763 77 T N 2.521 117.048 114.554 -0.044 0.000 2.701 77 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 77 T C 1.480 176.150 174.700 -0.050 0.000 1.040 77 T CA 0.914 62.980 62.100 -0.056 0.000 1.147 77 T CB -0.101 68.739 68.868 -0.048 0.000 0.865 77 T HN 0.363 nan 8.240 nan 0.000 0.426 78 R N 1.524 122.004 120.500 -0.034 0.000 0.828 78 R HA 0.098 4.438 4.340 -0.000 0.000 0.058 78 R C 0.280 176.580 176.300 0.001 0.000 0.432 78 R CA 0.865 56.955 56.100 -0.017 0.000 2.121 78 R CB -1.284 29.010 30.300 -0.010 0.000 0.470 78 R HN 0.350 nan 8.270 nan 0.000 0.799 79 T N -1.204 113.372 114.554 0.037 0.000 3.711 79 T HA 0.012 4.362 4.350 -0.000 0.000 0.249 79 T C -1.032 173.740 174.700 0.120 0.000 0.625 79 T CA -0.126 62.002 62.100 0.047 0.000 0.936 79 T CB -0.932 67.949 68.868 0.023 0.000 1.352 79 T HN 0.574 nan 8.240 nan 0.000 0.480 80 Y N 3.409 123.684 120.300 -0.042 0.000 2.678 80 Y HA 0.538 5.088 4.550 0.000 0.000 0.274 80 Y C 1.488 177.362 175.900 -0.043 0.000 1.114 80 Y CA 1.588 59.657 58.100 -0.053 0.000 1.274 80 Y CB 0.132 38.547 38.460 -0.076 0.000 1.438 80 Y HN 0.786 nan 8.280 nan 0.000 0.493 81 R N -0.554 119.724 120.500 -0.370 0.000 3.895 81 R HA -0.199 4.141 4.340 -0.000 0.000 0.431 81 R C 0.436 176.198 176.300 -0.897 0.000 0.241 81 R CA 1.479 57.314 56.100 -0.441 0.000 1.369 81 R CB -1.770 28.383 30.300 -0.246 0.000 1.017 81 R HN 0.643 nan 8.270 nan 0.000 0.556 82 G N -2.711 105.752 108.800 -0.562 0.000 2.642 82 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 82 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 82 G C -0.074 174.671 174.900 -0.259 0.000 1.345 82 G CA 0.298 45.117 45.100 -0.470 0.000 1.043 82 G HN 0.687 nan 8.290 nan 0.000 0.528 83 H N -1.754 117.254 119.070 -0.103 0.000 2.408 83 H HA 0.164 4.720 4.556 -0.000 0.000 0.271 83 H C 2.113 177.446 175.328 0.008 0.000 0.957 83 H CA 0.342 56.411 56.048 0.036 0.000 1.170 83 H CB 0.963 30.806 29.762 0.135 0.000 1.458 83 H HN 0.566 nan 8.280 nan 0.000 0.491 84 G N 1.229 110.093 108.800 0.107 0.000 3.591 84 G HA2 0.097 4.057 3.960 -0.000 0.000 0.282 84 G HA3 0.097 4.057 3.960 -0.000 0.000 0.282 84 G C 0.060 174.965 174.900 0.009 0.000 1.238 84 G CA -0.195 44.923 45.100 0.029 0.000 0.993 84 G HN -0.039 nan 8.290 nan 0.000 0.542 85 K N 0.000 120.403 120.400 0.004 0.000 2.780 85 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 85 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 85 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 85 K HN 0.000 nan 8.250 nan 0.000 0.543