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 1w4v_1_B DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.290 175.328 -0.064 0.000 0.993 -2 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 -2 H CB 0.000 29.690 29.762 -0.120 0.000 1.292 -1 G N 0.219 109.108 108.800 0.148 0.000 2.572 -1 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 -1 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 -1 G C 0.643 175.593 174.900 0.085 0.000 1.133 -1 G CA 0.836 45.986 45.100 0.082 0.000 0.791 -1 G HN 0.315 nan 8.290 nan 0.000 0.538 0 S N -0.170 115.595 115.700 0.108 0.000 2.565 0 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 0 S C 1.768 176.503 174.600 0.225 0.000 1.309 0 S CA 0.259 58.539 58.200 0.133 0.000 1.043 0 S CB 1.145 64.419 63.200 0.122 0.000 0.939 0 S HN 0.337 nan 8.310 nan 0.000 0.504 1 T N 0.306 114.969 114.554 0.181 0.000 3.113 1 T HA 0.136 4.486 4.350 -0.000 0.000 0.256 1 T C 0.682 175.448 174.700 0.110 0.000 1.131 1 T CA 0.540 62.752 62.100 0.188 0.000 1.074 1 T CB -0.511 68.419 68.868 0.105 0.000 0.944 1 T HN 0.686 nan 8.240 nan 0.000 0.516 2 T N 0.332 114.937 114.554 0.085 0.000 2.886 2 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 2 T C -0.993 173.701 174.700 -0.010 0.000 1.012 2 T CA -1.060 60.944 62.100 -0.159 0.000 0.982 2 T CB 1.677 70.471 68.868 -0.124 0.000 1.018 2 T HN 0.436 nan 8.240 nan 0.000 0.451 3 F N -0.614 119.308 119.950 -0.047 0.000 2.770 3 F HA 0.600 5.127 4.527 -0.000 0.000 0.313 3 F C -1.180 174.591 175.800 -0.048 0.000 1.154 3 F CA -1.445 56.524 58.000 -0.051 0.000 0.923 3 F CB 0.675 39.651 39.000 -0.040 0.000 1.301 3 F HN 0.420 nan 8.300 nan 0.000 0.449 4 N N 2.003 120.828 118.700 0.208 0.000 2.472 4 N HA 0.321 5.060 4.740 -0.000 0.000 0.277 4 N C -0.608 175.030 175.510 0.214 0.000 1.081 4 N CA -0.336 52.799 53.050 0.142 0.000 0.973 4 N CB 1.567 40.115 38.487 0.101 0.000 1.105 4 N HN 0.461 nan 8.380 nan 0.000 0.470 5 I N 2.765 123.410 120.570 0.125 0.000 2.452 5 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 5 I C 1.629 177.774 176.117 0.046 0.000 1.079 5 I CA 0.213 61.553 61.300 0.066 0.000 1.387 5 I CB 0.842 38.799 38.000 -0.071 0.000 1.404 5 I HN 0.351 nan 8.210 nan 0.000 0.522 6 Q N 4.082 123.960 119.800 0.130 0.000 2.297 6 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 6 Q C -0.203 175.972 176.000 0.292 0.000 0.931 6 Q CA 0.745 56.665 55.803 0.194 0.000 0.885 6 Q CB 0.554 29.368 28.738 0.126 0.000 0.991 6 Q HN 0.868 nan 8.270 nan 0.000 0.498 7 D N -3.433 117.130 120.400 0.271 0.000 2.792 7 D HA 0.209 4.849 4.640 -0.000 0.000 0.335 7 D C 0.778 177.215 176.300 0.228 0.000 1.353 7 D CA -0.083 54.081 54.000 0.273 0.000 0.839 7 D CB -0.285 40.605 40.800 0.150 0.000 1.396 7 D HN -0.094 nan 8.370 nan 0.000 0.479 8 G N -0.509 108.403 108.800 0.187 0.000 2.480 8 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 8 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 8 G C -0.881 174.131 174.900 0.187 0.000 1.200 8 G CA 1.238 46.444 45.100 0.177 0.000 0.782 8 G HN 0.481 nan 8.290 nan 0.000 0.554 9 P HA -0.076 nan 4.420 nan 0.000 0.216 9 P C 1.192 178.548 177.300 0.095 0.000 1.150 9 P CA 1.538 64.699 63.100 0.101 0.000 0.843 9 P CB 0.036 31.776 31.700 0.066 0.000 0.787 10 D N -2.017 118.446 120.400 0.106 0.000 2.178 10 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 10 D C 1.608 177.961 176.300 0.089 0.000 0.974 10 D CA 0.707 54.748 54.000 0.067 0.000 0.841 10 D CB -0.668 40.181 40.800 0.083 0.000 0.953 10 D HN 0.022 nan 8.370 nan 0.000 0.478 11 F N 0.733 120.696 119.950 0.021 0.000 2.146 11 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 11 F C 2.340 178.166 175.800 0.044 0.000 1.096 11 F CA 1.311 59.327 58.000 0.027 0.000 1.275 11 F CB -0.235 38.784 39.000 0.031 0.000 1.008 11 F HN -0.081 nan 8.300 nan 0.000 0.480 12 Q N 0.624 120.524 119.800 0.166 0.000 2.050 12 Q HA -0.235 4.104 4.340 -0.000 0.000 0.202 12 Q C 1.855 177.834 176.000 -0.036 0.000 0.980 12 Q CA 2.303 58.148 55.803 0.071 0.000 0.840 12 Q CB -0.570 28.234 28.738 0.109 0.000 0.898 12 Q HN 0.515 nan 8.270 nan 0.000 0.424 13 D N -0.744 119.635 120.400 -0.035 0.000 2.084 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 13 D C 1.481 177.716 176.300 -0.108 0.000 0.985 13 D CA 1.374 55.336 54.000 -0.063 0.000 0.826 13 D CB 0.046 40.812 40.800 -0.058 0.000 0.978 13 D HN 0.244 nan 8.370 nan 0.000 0.456 14 R N -0.741 119.674 120.500 -0.142 0.000 2.280 14 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 14 R C 1.526 177.763 176.300 -0.106 0.000 0.935 14 R CA 0.214 56.222 56.100 -0.152 0.000 1.033 14 R CB 0.811 30.940 30.300 -0.285 0.000 0.964 14 R HN 0.179 nan 8.270 nan 0.000 0.489 15 V N -0.954 118.787 119.914 -0.289 0.000 3.097 15 V HA -0.030 4.090 4.120 -0.000 0.000 0.223 15 V C 1.977 177.884 176.094 -0.313 0.000 1.199 15 V CA 0.404 62.451 62.300 -0.422 0.000 1.260 15 V CB -0.070 31.157 31.823 -0.993 0.000 1.155 15 V HN -0.099 nan 8.190 nan 0.000 0.509 16 V N 1.347 121.063 119.914 -0.330 0.000 2.407 16 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 16 V C 1.713 177.769 176.094 -0.062 0.000 1.055 16 V CA 2.005 64.238 62.300 -0.113 0.000 1.049 16 V CB -0.725 31.099 31.823 0.003 0.000 0.662 16 V HN 0.554 nan 8.190 nan 0.000 0.455 17 N N -0.192 118.465 118.700 -0.071 0.000 2.314 17 N HA 0.081 4.821 4.740 -0.000 0.000 0.200 17 N C 0.651 176.133 175.510 -0.047 0.000 1.135 17 N CA 0.165 53.188 53.050 -0.045 0.000 0.835 17 N CB 0.310 38.776 38.487 -0.036 0.000 0.989 17 N HN 0.351 nan 8.380 nan 0.000 0.478 18 S N 0.511 116.177 115.700 -0.057 0.000 2.549 18 S HA 0.055 4.525 4.470 -0.000 0.000 0.283 18 S C 1.189 175.776 174.600 -0.022 0.000 1.320 18 S CA -0.147 58.032 58.200 -0.036 0.000 1.058 18 S CB 0.949 64.132 63.200 -0.029 0.000 0.882 18 S HN 0.178 nan 8.310 nan 0.000 0.498 19 E N 1.754 121.946 120.200 -0.014 0.000 2.435 19 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 19 E C 0.748 177.346 176.600 -0.003 0.000 1.029 19 E CA 0.441 56.836 56.400 -0.008 0.000 0.865 19 E CB 0.252 29.948 29.700 -0.008 0.000 0.833 19 E HN 0.816 nan 8.360 nan 0.000 0.510 20 T N -0.705 113.850 114.554 0.002 0.000 2.950 20 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 20 T C -2.750 171.948 174.700 -0.003 0.000 1.035 20 T CA -2.402 59.700 62.100 0.004 0.000 1.028 20 T CB 1.909 70.788 68.868 0.017 0.000 1.109 20 T HN -0.272 nan 8.240 nan 0.000 0.514 21 P HA 0.308 nan 4.420 nan 0.000 0.269 21 P C -0.910 176.382 177.300 -0.013 0.000 1.209 21 P CA -0.325 62.764 63.100 -0.017 0.000 0.776 21 P CB 0.491 32.174 31.700 -0.029 0.000 0.876 22 V N 2.928 122.830 119.914 -0.020 0.000 2.656 22 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 22 V C 0.193 176.278 176.094 -0.015 0.000 1.051 22 V CA -0.842 61.441 62.300 -0.028 0.000 0.893 22 V CB 2.377 34.168 31.823 -0.053 0.000 0.999 22 V HN 0.234 nan 8.190 nan 0.000 0.426 23 V N 4.914 124.819 119.914 -0.015 0.000 2.394 23 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 23 V C -0.229 175.825 176.094 -0.067 0.000 1.031 23 V CA -0.432 61.886 62.300 0.029 0.000 0.881 23 V CB 1.874 33.763 31.823 0.110 0.000 0.982 23 V HN 0.639 nan 8.190 nan 0.000 0.451 24 V N 4.102 123.982 119.914 -0.057 0.000 2.357 24 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 24 V C -0.419 175.603 176.094 -0.121 0.000 1.018 24 V CA -0.556 61.667 62.300 -0.129 0.000 0.841 24 V CB 1.709 33.482 31.823 -0.083 0.000 0.991 24 V HN 0.921 nan 8.190 nan 0.000 0.437 25 D N 4.418 124.704 120.400 -0.190 0.000 2.427 25 D HA 0.366 5.006 4.640 -0.000 0.000 0.226 25 D C -0.783 175.455 176.300 -0.103 0.000 1.076 25 D CA -0.318 53.617 54.000 -0.108 0.000 0.849 25 D CB 0.556 41.289 40.800 -0.111 0.000 1.052 25 D HN 0.261 nan 8.370 nan 0.000 0.515 26 F N 5.085 125.006 119.950 -0.048 0.000 2.413 26 F HA 0.261 4.788 4.527 -0.000 0.000 0.359 26 F C 1.025 176.797 175.800 -0.046 0.000 1.122 26 F CA -0.293 57.673 58.000 -0.057 0.000 1.160 26 F CB 0.565 39.515 39.000 -0.084 0.000 1.146 26 F HN 0.396 nan 8.300 nan 0.000 0.514 27 H N 1.479 120.531 119.070 -0.030 0.000 2.906 27 H HA 0.955 5.511 4.556 0.000 0.000 0.337 27 H C -1.640 173.536 175.328 -0.253 0.000 1.257 27 H CA -1.514 54.450 56.048 -0.141 0.000 1.192 27 H CB 1.523 31.201 29.762 -0.139 0.000 1.912 27 H HN 0.583 nan 8.280 nan 0.000 0.573 28 A N 0.499 123.041 122.820 -0.463 0.000 2.606 28 A HA 0.250 4.570 4.320 -0.000 0.000 0.293 28 A C 0.358 177.619 177.584 -0.539 0.000 1.082 28 A CA -0.739 50.849 52.037 -0.749 0.000 0.685 28 A CB 1.958 19.980 19.000 -1.631 0.000 1.284 28 A HN 0.612 nan 8.150 nan 0.000 0.408 29 Q N 0.660 120.221 119.800 -0.399 0.000 2.224 29 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 29 Q C 1.366 177.336 176.000 -0.050 0.000 0.970 29 Q CA 1.745 57.474 55.803 -0.123 0.000 0.865 29 Q CB -0.102 28.633 28.738 -0.005 0.000 0.922 29 Q HN 0.949 nan 8.270 nan 0.000 0.445 30 W N -0.801 120.523 121.300 0.039 0.000 3.180 30 W HA 0.252 4.912 4.660 0.000 0.000 0.254 30 W C 0.232 176.771 176.519 0.034 0.000 1.318 30 W CA -0.763 56.600 57.345 0.030 0.000 1.608 30 W CB -0.547 28.925 29.460 0.020 0.000 1.124 30 W HN -0.022 nan 8.180 nan 0.000 0.694 31 C N 3.425 122.687 119.300 -0.064 0.000 2.225 31 C HA 0.609 5.069 4.460 -0.000 0.000 0.328 31 C C 2.053 177.058 174.990 0.025 0.000 1.187 31 C CA 0.364 59.376 59.018 -0.011 0.000 1.665 31 C CB -0.073 27.489 27.740 -0.296 0.000 2.253 31 C HN 0.461 nan 8.230 nan 0.000 0.497 32 G N 6.385 115.234 108.800 0.081 0.000 2.480 32 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 32 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 32 G C -0.613 174.305 174.900 0.031 0.000 1.200 32 G CA 1.110 46.242 45.100 0.053 0.000 0.782 32 G HN 0.632 nan 8.290 nan 0.000 0.554 33 P HA -0.049 nan 4.420 nan 0.000 0.217 33 P C 1.785 179.092 177.300 0.012 0.000 1.148 33 P CA 0.986 64.103 63.100 0.027 0.000 0.828 33 P CB -0.156 31.569 31.700 0.041 0.000 0.783 34 C N -0.502 118.798 119.300 0.000 0.000 2.419 34 C HA -0.101 4.359 4.460 -0.000 0.000 0.281 34 C C 2.312 177.279 174.990 -0.038 0.000 1.336 34 C CA 0.719 59.727 59.018 -0.017 0.000 1.770 34 C CB -1.423 26.303 27.740 -0.023 0.000 1.929 34 C HN 0.326 nan 8.230 nan 0.000 0.509 35 K N 0.616 120.999 120.400 -0.028 0.000 2.209 35 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 35 K C 1.522 178.104 176.600 -0.030 0.000 1.048 35 K CA 1.142 57.410 56.287 -0.032 0.000 0.940 35 K CB -0.128 32.363 32.500 -0.015 0.000 0.729 35 K HN 0.540 nan 8.250 nan 0.000 0.451 36 I N 0.004 120.563 120.570 -0.019 0.000 2.385 36 I HA -0.168 4.002 4.170 -0.000 0.000 0.244 36 I C 2.104 178.207 176.117 -0.023 0.000 1.089 36 I CA 0.329 61.618 61.300 -0.018 0.000 1.410 36 I CB -0.090 37.904 38.000 -0.010 0.000 1.117 36 I HN -0.003 nan 8.210 nan 0.000 0.429 37 L N 1.063 122.278 121.223 -0.013 0.000 2.046 37 L HA -0.036 4.303 4.340 -0.000 0.000 0.208 37 L C 2.256 179.112 176.870 -0.022 0.000 1.077 37 L CA 2.151 56.990 54.840 -0.002 0.000 0.747 37 L CB -1.081 41.002 42.059 0.040 0.000 0.896 37 L HN 0.222 nan 8.230 nan 0.000 0.432 38 G N -0.493 108.273 108.800 -0.056 0.000 2.433 38 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 38 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 38 G C -0.665 174.179 174.900 -0.092 0.000 1.186 38 G CA 0.843 45.880 45.100 -0.106 0.000 0.779 38 G HN 0.384 nan 8.290 nan 0.000 0.543 39 P HA -0.025 nan 4.420 nan 0.000 0.217 39 P C 1.827 179.098 177.300 -0.047 0.000 1.150 39 P CA 1.013 64.074 63.100 -0.064 0.000 0.832 39 P CB -0.037 31.631 31.700 -0.054 0.000 0.787 40 R N -0.240 120.236 120.500 -0.039 0.000 2.073 40 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 40 R C 2.067 178.352 176.300 -0.026 0.000 1.134 40 R CA 1.398 57.479 56.100 -0.031 0.000 0.952 40 R CB -1.099 29.182 30.300 -0.030 0.000 0.850 40 R HN 0.060 nan 8.270 nan 0.000 0.433 41 L N 1.401 122.612 121.223 -0.021 0.000 2.056 41 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 41 L C 2.120 178.975 176.870 -0.025 0.000 1.078 41 L CA 1.990 56.827 54.840 -0.006 0.000 0.749 41 L CB -0.627 41.443 42.059 0.018 0.000 0.901 41 L HN 0.306 nan 8.230 nan 0.000 0.433 42 E N -0.568 119.602 120.200 -0.051 0.000 2.110 42 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 42 E C 2.248 178.822 176.600 -0.043 0.000 0.988 42 E CA 1.300 57.661 56.400 -0.064 0.000 0.804 42 E CB -0.073 29.575 29.700 -0.087 0.000 0.745 42 E HN 0.494 nan 8.360 nan 0.000 0.458 43 K N 0.011 120.390 120.400 -0.035 0.000 2.057 43 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 43 K C 2.140 178.724 176.600 -0.026 0.000 1.049 43 K CA 1.609 57.881 56.287 -0.025 0.000 0.931 43 K CB -0.029 32.457 32.500 -0.023 0.000 0.714 43 K HN 0.163 nan 8.250 nan 0.000 0.440 44 M N 0.143 119.729 119.600 -0.024 0.000 2.159 44 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 44 M C 2.082 178.366 176.300 -0.028 0.000 1.063 44 M CA 1.129 56.415 55.300 -0.024 0.000 1.110 44 M CB -0.058 32.536 32.600 -0.009 0.000 1.374 44 M HN -0.004 nan 8.290 nan 0.000 0.411 45 V N 0.488 120.390 119.914 -0.020 0.000 2.295 45 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 45 V C 2.675 178.754 176.094 -0.025 0.000 1.049 45 V CA 2.037 64.324 62.300 -0.021 0.000 1.024 45 V CB -1.176 30.629 31.823 -0.029 0.000 0.648 45 V HN 0.528 nan 8.190 nan 0.000 0.447 46 A N -0.139 122.671 122.820 -0.017 0.000 1.927 46 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 46 A C 2.213 179.787 177.584 -0.016 0.000 1.185 46 A CA 2.377 54.426 52.037 0.019 0.000 0.639 46 A CB -0.573 18.442 19.000 0.025 0.000 0.820 46 A HN 0.583 nan 8.150 nan 0.000 0.451 47 K N -0.587 119.750 120.400 -0.105 0.000 2.360 47 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 47 K C 1.738 178.045 176.600 -0.488 0.000 1.046 47 K CA 1.150 57.266 56.287 -0.285 0.000 0.945 47 K CB -0.038 32.361 32.500 -0.169 0.000 0.750 47 K HN 0.490 nan 8.250 nan 0.000 0.464 48 Q N -0.155 119.497 119.800 -0.248 0.000 2.425 48 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 48 Q C -0.429 175.528 176.000 -0.073 0.000 0.933 48 Q CA 0.417 56.121 55.803 -0.164 0.000 0.939 48 Q CB 0.014 28.714 28.738 -0.063 0.000 1.044 48 Q HN 0.510 nan 8.270 nan 0.000 0.513 49 H N -0.586 118.490 119.070 0.010 0.000 2.713 49 H HA -0.241 4.314 4.556 -0.001 0.000 0.311 49 H C 0.903 176.240 175.328 0.015 0.000 1.175 49 H CA 0.026 56.081 56.048 0.012 0.000 1.143 49 H CB -1.279 28.488 29.762 0.009 0.000 1.434 49 H HN 0.577 nan 8.280 nan 0.000 0.418 50 G N -0.580 108.289 108.800 0.116 0.000 2.184 50 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.206 50 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.206 50 G C 0.936 175.866 174.900 0.050 0.000 0.995 50 G CA 0.262 45.410 45.100 0.079 0.000 0.651 50 G HN 0.463 nan 8.290 nan 0.000 0.511 51 K N -0.568 119.854 120.400 0.036 0.000 2.366 51 K HA 0.453 4.772 4.320 -0.000 0.000 0.198 51 K C 0.690 177.296 176.600 0.010 0.000 1.044 51 K CA 1.173 57.470 56.287 0.017 0.000 0.973 51 K CB 0.782 33.285 32.500 0.005 0.000 0.767 51 K HN 0.516 nan 8.250 nan 0.000 0.475 52 V N 0.063 119.986 119.914 0.015 0.000 3.204 52 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 52 V C -1.763 174.342 176.094 0.018 0.000 1.328 52 V CA -0.971 61.335 62.300 0.010 0.000 1.035 52 V CB 2.304 34.129 31.823 0.003 0.000 1.095 52 V HN -0.092 nan 8.190 nan 0.000 0.442 53 V N 3.004 122.925 119.914 0.010 0.000 3.001 53 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 53 V C -0.665 175.355 176.094 -0.123 0.000 1.099 53 V CA -0.816 61.483 62.300 -0.002 0.000 0.989 53 V CB 2.029 33.934 31.823 0.138 0.000 1.040 53 V HN 1.112 nan 8.190 nan 0.000 0.434 54 M N 3.303 122.718 119.600 -0.309 0.000 2.190 54 M HA 0.823 5.302 4.480 -0.000 0.000 0.312 54 M C -0.593 175.208 176.300 -0.832 0.000 0.990 54 M CA -0.666 54.399 55.300 -0.392 0.000 0.927 54 M CB 1.523 33.961 32.600 -0.270 0.000 1.571 54 M HN 1.154 nan 8.290 nan 0.000 0.427 55 A N 5.703 128.155 122.820 -0.613 0.000 2.256 55 A HA 0.549 4.869 4.320 -0.000 0.000 0.317 55 A C -0.902 176.476 177.584 -0.343 0.000 1.318 55 A CA -0.671 51.017 52.037 -0.581 0.000 0.894 55 A CB 0.437 19.313 19.000 -0.206 0.000 1.165 55 A HN 0.868 nan 8.150 nan 0.000 0.525 56 K N 1.488 121.715 120.400 -0.288 0.000 2.201 56 K HA 0.520 4.839 4.320 -0.000 0.000 0.278 56 K C -1.003 175.536 176.600 -0.103 0.000 1.027 56 K CA -0.364 55.834 56.287 -0.147 0.000 0.909 56 K CB 1.831 34.249 32.500 -0.136 0.000 1.062 56 K HN 0.378 nan 8.250 nan 0.000 0.465 57 V N 3.019 122.827 119.914 -0.178 0.000 2.349 57 V HA 0.045 4.165 4.120 -0.000 0.000 0.284 57 V C -0.424 175.440 176.094 -0.383 0.000 1.014 57 V CA -0.941 61.130 62.300 -0.383 0.000 0.826 57 V CB 1.291 32.601 31.823 -0.856 0.000 1.009 57 V HN 0.742 nan 8.190 nan 0.000 0.431 58 D N 3.941 124.169 120.400 -0.286 0.000 2.344 58 D HA 0.113 4.753 4.640 -0.000 0.000 0.253 58 D C 1.126 177.352 176.300 -0.123 0.000 1.255 58 D CA 0.096 53.814 54.000 -0.471 0.000 0.894 58 D CB 1.232 41.916 40.800 -0.193 0.000 1.067 58 D HN 0.562 nan 8.370 nan 0.000 0.492 59 I N 3.463 123.945 120.570 -0.147 0.000 2.248 59 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 59 I C 1.168 177.331 176.117 0.078 0.000 1.107 59 I CA 1.287 62.636 61.300 0.083 0.000 1.373 59 I CB 0.321 38.387 38.000 0.110 0.000 1.055 59 I HN 0.338 nan 8.210 nan 0.000 0.418 60 D N 0.392 120.806 120.400 0.023 0.000 2.347 60 D HA -0.091 4.548 4.640 -0.000 0.000 0.215 60 D C 1.022 177.314 176.300 -0.013 0.000 0.976 60 D CA 0.777 54.812 54.000 0.058 0.000 0.884 60 D CB -0.092 40.775 40.800 0.112 0.000 0.915 60 D HN 0.470 nan 8.370 nan 0.000 0.526 61 D N -0.552 119.804 120.400 -0.072 0.000 2.369 61 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 61 D C 0.394 176.272 176.300 -0.703 0.000 1.077 61 D CA 0.207 54.043 54.000 -0.272 0.000 0.842 61 D CB 0.469 41.125 40.800 -0.240 0.000 0.947 61 D HN 0.336 nan 8.370 nan 0.000 0.509 62 H N -0.047 119.027 119.070 0.006 0.000 3.038 62 H HA 0.139 4.695 4.556 -0.000 0.000 0.223 62 H C 0.960 176.315 175.328 0.045 0.000 1.400 62 H CA -0.066 55.989 56.048 0.013 0.000 1.153 62 H CB 0.246 29.999 29.762 -0.014 0.000 2.234 62 H HN -0.138 nan 8.280 nan 0.000 0.541 63 T N 0.883 115.469 114.554 0.053 0.000 2.653 63 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 63 T C 1.950 176.687 174.700 0.063 0.000 1.035 63 T CA 2.153 64.288 62.100 0.058 0.000 1.154 63 T CB -0.044 68.838 68.868 0.022 0.000 0.862 63 T HN 0.620 nan 8.240 nan 0.000 0.441 64 D N 1.573 122.003 120.400 0.051 0.000 2.133 64 D HA -0.153 4.487 4.640 -0.000 0.000 0.192 64 D C 1.945 178.275 176.300 0.049 0.000 1.001 64 D CA 1.156 55.179 54.000 0.038 0.000 0.844 64 D CB -0.689 40.130 40.800 0.032 0.000 0.944 64 D HN 0.251 nan 8.370 nan 0.000 0.447 65 L N 0.708 121.989 121.223 0.097 0.000 2.179 65 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 65 L C 2.771 179.790 176.870 0.248 0.000 1.096 65 L CA 1.197 56.115 54.840 0.131 0.000 0.779 65 L CB -1.561 40.526 42.059 0.048 0.000 0.922 65 L HN 0.181 nan 8.230 nan 0.000 0.443 66 A N -0.236 122.706 122.820 0.204 0.000 1.930 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 66 A C 2.333 179.898 177.584 -0.032 0.000 1.175 66 A CA 1.216 53.254 52.037 0.002 0.000 0.627 66 A CB -0.470 18.541 19.000 0.018 0.000 0.815 66 A HN 0.324 nan 8.150 nan 0.000 0.443 67 I N -0.549 120.023 120.570 0.002 0.000 2.091 67 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 67 I C 2.626 178.707 176.117 -0.060 0.000 1.061 67 I CA 2.084 63.368 61.300 -0.026 0.000 1.317 67 I CB -0.429 37.562 38.000 -0.015 0.000 1.031 67 I HN 0.557 nan 8.210 nan 0.000 0.401 68 E N 0.499 120.651 120.200 -0.079 0.000 2.085 68 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 68 E C 1.566 177.946 176.600 -0.367 0.000 0.994 68 E CA 1.671 57.930 56.400 -0.235 0.000 0.801 68 E CB -0.061 29.461 29.700 -0.297 0.000 0.743 68 E HN 0.555 nan 8.360 nan 0.000 0.453 69 Y N 0.405 120.668 120.300 -0.062 0.000 2.493 69 Y HA 0.219 4.769 4.550 0.000 0.000 0.275 69 Y C -0.208 175.606 175.900 -0.143 0.000 1.183 69 Y CA 0.200 58.253 58.100 -0.078 0.000 1.258 69 Y CB 0.474 38.901 38.460 -0.055 0.000 1.108 69 Y HN 0.004 nan 8.280 nan 0.000 0.521 70 E N -0.264 119.905 120.200 -0.051 0.000 2.320 70 E HA -0.171 4.179 4.350 -0.000 0.000 0.234 70 E C -0.966 175.568 176.600 -0.111 0.000 1.183 70 E CA 0.123 56.483 56.400 -0.066 0.000 0.713 70 E CB -1.549 28.127 29.700 -0.040 0.000 1.226 70 E HN 0.052 nan 8.360 nan 0.000 0.382 71 V N 1.814 121.606 119.914 -0.204 0.000 2.385 71 V HA 0.121 4.241 4.120 -0.000 0.000 0.269 71 V C 1.211 177.215 176.094 -0.150 0.000 1.043 71 V CA 0.813 62.937 62.300 -0.293 0.000 0.906 71 V CB 1.452 32.849 31.823 -0.711 0.000 0.995 71 V HN 0.437 nan 8.190 nan 0.000 0.467 72 S N 2.661 118.310 115.700 -0.085 0.000 2.603 72 S HA 0.701 5.171 4.470 -0.000 0.000 0.232 72 S C 0.270 174.884 174.600 0.023 0.000 1.016 72 S CA 0.256 58.443 58.200 -0.022 0.000 0.976 72 S CB 0.647 63.838 63.200 -0.016 0.000 0.921 72 S HN 1.124 nan 8.310 nan 0.000 0.516 73 A N 0.800 123.632 122.820 0.020 0.000 2.608 73 A HA 0.741 5.061 4.320 -0.000 0.000 0.292 73 A C -0.948 176.668 177.584 0.053 0.000 1.066 73 A CA -0.482 51.602 52.037 0.079 0.000 0.676 73 A CB 1.051 20.088 19.000 0.062 0.000 1.277 73 A HN 1.055 nan 8.150 nan 0.000 0.413 74 V N -1.593 118.375 119.914 0.089 0.000 3.001 74 V HA 0.918 5.037 4.120 -0.000 0.000 0.314 74 V C -2.851 173.267 176.094 0.040 0.000 1.099 74 V CA -2.326 59.991 62.300 0.028 0.000 0.989 74 V CB 1.494 33.274 31.823 -0.072 0.000 1.040 74 V HN 0.775 nan 8.190 nan 0.000 0.434 75 P HA 0.422 nan 4.420 nan 0.000 0.275 75 P C -0.450 176.846 177.300 -0.006 0.000 1.228 75 P CA 0.220 63.333 63.100 0.022 0.000 0.786 75 P CB 0.881 32.602 31.700 0.035 0.000 0.927 76 T N 1.202 115.743 114.554 -0.022 0.000 2.886 76 T HA 0.424 4.774 4.350 -0.000 0.000 0.292 76 T C -0.715 173.894 174.700 -0.152 0.000 1.012 76 T CA -0.405 61.623 62.100 -0.121 0.000 0.982 76 T CB 1.225 70.020 68.868 -0.123 0.000 1.018 76 T HN 0.075 nan 8.240 nan 0.000 0.451 77 V N 4.651 124.269 119.914 -0.493 0.000 2.487 77 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 77 V C -0.594 175.314 176.094 -0.309 0.000 1.028 77 V CA -0.826 61.165 62.300 -0.515 0.000 0.860 77 V CB 1.543 32.718 31.823 -1.081 0.000 0.991 77 V HN 0.699 nan 8.190 nan 0.000 0.427 78 L N 4.174 125.377 121.223 -0.032 0.000 2.307 78 L HA 0.813 5.153 4.340 -0.000 0.000 0.284 78 L C 0.437 177.385 176.870 0.131 0.000 1.023 78 L CA -0.587 54.294 54.840 0.069 0.000 0.810 78 L CB 1.760 43.857 42.059 0.063 0.000 1.231 78 L HN 0.715 nan 8.230 nan 0.000 0.423 79 A N 5.330 128.271 122.820 0.202 0.000 2.331 79 A HA 0.831 5.151 4.320 -0.000 0.000 0.283 79 A C -0.314 177.291 177.584 0.036 0.000 1.142 79 A CA -0.324 51.769 52.037 0.095 0.000 0.812 79 A CB 0.646 19.603 19.000 -0.072 0.000 1.074 79 A HN 0.771 nan 8.150 nan 0.000 0.497 80 M N 2.199 121.804 119.600 0.008 0.000 2.518 80 M HA 0.502 4.982 4.480 -0.000 0.000 0.300 80 M C -0.605 175.691 176.300 -0.007 0.000 1.175 80 M CA -0.590 54.715 55.300 0.009 0.000 0.890 80 M CB 2.594 35.191 32.600 -0.004 0.000 1.710 80 M HN 0.566 nan 8.290 nan 0.000 0.453 81 K N 1.863 122.267 120.400 0.007 0.000 2.523 81 K HA 0.324 4.644 4.320 -0.000 0.000 0.257 81 K C -0.989 175.617 176.600 0.010 0.000 0.932 81 K CA -0.412 55.874 56.287 -0.002 0.000 0.812 81 K CB 1.781 34.276 32.500 -0.007 0.000 1.326 81 K HN 0.864 nan 8.250 nan 0.000 0.433 82 N N 1.489 120.191 118.700 0.003 0.000 2.702 82 N HA -0.265 4.475 4.740 -0.000 0.000 0.255 82 N C 0.648 176.173 175.510 0.024 0.000 0.983 82 N CA 1.542 54.597 53.050 0.009 0.000 0.768 82 N CB -1.036 37.457 38.487 0.009 0.000 0.918 82 N HN 1.048 nan 8.380 nan 0.000 0.540 83 G N -1.453 107.365 108.800 0.029 0.000 2.175 83 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 83 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 83 G C -0.461 174.514 174.900 0.125 0.000 0.982 83 G CA 0.503 45.645 45.100 0.070 0.000 0.641 83 G HN 0.527 nan 8.290 nan 0.000 0.527 84 D N -0.573 119.893 120.400 0.110 0.000 2.671 84 D HA 0.514 5.154 4.640 -0.000 0.000 0.232 84 D C 0.187 176.566 176.300 0.132 0.000 1.114 84 D CA -0.427 53.654 54.000 0.136 0.000 0.858 84 D CB 2.154 43.004 40.800 0.084 0.000 1.544 84 D HN 0.105 nan 8.370 nan 0.000 0.471 85 V N 1.851 121.866 119.914 0.170 0.000 2.446 85 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 85 V C 1.534 177.679 176.094 0.085 0.000 1.030 85 V CA 0.028 62.409 62.300 0.135 0.000 1.033 85 V CB 0.856 32.788 31.823 0.182 0.000 0.993 85 V HN 0.529 nan 8.190 nan 0.000 0.477 86 V N 0.230 120.176 119.914 0.053 0.000 3.645 86 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 86 V C 0.283 176.388 176.094 0.018 0.000 1.356 86 V CA 0.480 62.794 62.300 0.024 0.000 1.051 86 V CB 0.702 32.521 31.823 -0.006 0.000 0.828 86 V HN 0.753 nan 8.190 nan 0.000 0.441 87 D N -0.105 120.323 120.400 0.046 0.000 2.665 87 D HA 0.561 5.200 4.640 -0.000 0.000 0.287 87 D C -1.430 175.009 176.300 0.233 0.000 1.266 87 D CA -0.416 53.652 54.000 0.114 0.000 0.830 87 D CB 2.690 43.482 40.800 -0.013 0.000 1.356 87 D HN 0.340 nan 8.370 nan 0.000 0.437 88 K N 0.591 121.194 120.400 0.338 0.000 2.578 88 K HA 0.552 4.872 4.320 -0.000 0.000 0.269 88 K C -1.808 174.950 176.600 0.265 0.000 0.941 88 K CA -0.721 55.693 56.287 0.212 0.000 0.847 88 K CB 1.274 33.838 32.500 0.108 0.000 1.397 88 K HN 0.328 nan 8.250 nan 0.000 0.422 89 F N -0.090 119.873 119.950 0.022 0.000 2.662 89 F HA 0.782 5.309 4.527 0.000 0.000 0.312 89 F C -1.872 173.895 175.800 -0.055 0.000 1.113 89 F CA -1.053 56.915 58.000 -0.053 0.000 0.951 89 F CB 1.333 40.234 39.000 -0.165 0.000 1.344 89 F HN 0.087 nan 8.300 nan 0.000 0.462 90 V N 1.484 121.529 119.914 0.218 0.000 2.709 90 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 90 V C 0.293 176.512 176.094 0.209 0.000 1.062 90 V CA -0.078 62.290 62.300 0.113 0.000 0.901 90 V CB 0.764 32.618 31.823 0.052 0.000 1.003 90 V HN 1.684 nan 8.190 nan 0.000 0.425 91 G N 3.810 112.708 108.800 0.163 0.000 2.660 91 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.247 91 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.247 91 G C -0.717 174.285 174.900 0.170 0.000 1.328 91 G CA -0.416 44.765 45.100 0.134 0.000 0.884 91 G HN 0.782 nan 8.290 nan 0.000 0.531 92 I N 0.842 121.455 120.570 0.073 0.000 2.720 92 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 92 I C 0.556 176.619 176.117 -0.091 0.000 1.090 92 I CA -0.148 61.163 61.300 0.019 0.000 1.384 92 I CB 1.007 39.007 38.000 -0.001 0.000 1.420 92 I HN 0.300 nan 8.210 nan 0.000 0.575 93 K N 3.174 123.462 120.400 -0.186 0.000 2.426 93 K HA 0.342 4.662 4.320 -0.000 0.000 0.251 93 K C -1.248 175.243 176.600 -0.182 0.000 0.941 93 K CA -0.844 55.268 56.287 -0.292 0.000 0.808 93 K CB 2.002 34.126 32.500 -0.627 0.000 1.265 93 K HN 0.636 nan 8.250 nan 0.000 0.432 94 D N -0.158 120.155 120.400 -0.145 0.000 2.411 94 D HA 0.052 4.692 4.640 -0.000 0.000 0.251 94 D C 0.703 176.947 176.300 -0.093 0.000 1.201 94 D CA -0.130 53.812 54.000 -0.095 0.000 0.996 94 D CB 0.719 41.477 40.800 -0.070 0.000 1.101 94 D HN 0.465 nan 8.370 nan 0.000 0.504 95 E N -0.716 119.447 120.200 -0.062 0.000 2.110 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 95 E C 1.207 177.780 176.600 -0.044 0.000 0.988 95 E CA 1.258 57.628 56.400 -0.049 0.000 0.804 95 E CB -0.022 29.658 29.700 -0.034 0.000 0.745 95 E HN 0.456 nan 8.360 nan 0.000 0.458 96 D N 0.754 121.128 120.400 -0.043 0.000 2.104 96 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 96 D C 1.983 178.260 176.300 -0.038 0.000 0.994 96 D CA 1.150 55.130 54.000 -0.034 0.000 0.830 96 D CB -0.203 40.579 40.800 -0.031 0.000 0.959 96 D HN 0.249 nan 8.370 nan 0.000 0.452 97 Q N -0.094 119.663 119.800 -0.071 0.000 2.046 97 Q HA -0.043 4.296 4.340 -0.000 0.000 0.200 97 Q C 2.557 178.507 176.000 -0.085 0.000 0.975 97 Q CA 0.702 56.445 55.803 -0.099 0.000 0.836 97 Q CB -0.081 28.550 28.738 -0.178 0.000 0.896 97 Q HN 0.300 nan 8.270 nan 0.000 0.428 98 L N 0.519 121.678 121.223 -0.108 0.000 2.083 98 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 98 L C 2.493 179.403 176.870 0.067 0.000 1.083 98 L CA 1.153 55.969 54.840 -0.039 0.000 0.752 98 L CB -0.437 41.589 42.059 -0.054 0.000 0.899 98 L HN 0.330 nan 8.230 nan 0.000 0.433 99 E N 0.684 120.898 120.200 0.024 0.000 2.038 99 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 99 E C 2.250 178.881 176.600 0.051 0.000 1.000 99 E CA 1.399 57.817 56.400 0.031 0.000 0.803 99 E CB -0.045 29.658 29.700 0.004 0.000 0.750 99 E HN 0.429 nan 8.360 nan 0.000 0.448 100 A N 0.563 123.412 122.820 0.048 0.000 1.908 100 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 100 A C 2.062 179.701 177.584 0.093 0.000 1.181 100 A CA 1.547 53.615 52.037 0.052 0.000 0.627 100 A CB -1.005 18.017 19.000 0.037 0.000 0.818 100 A HN 0.550 nan 8.150 nan 0.000 0.445 101 F N 0.480 120.422 119.950 -0.013 0.000 2.102 101 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 101 F C 1.925 177.747 175.800 0.037 0.000 1.105 101 F CA 1.792 59.808 58.000 0.027 0.000 1.239 101 F CB -0.183 38.849 39.000 0.053 0.000 0.991 101 F HN 0.142 nan 8.300 nan 0.000 0.474 102 L N 0.010 121.325 121.223 0.153 0.000 2.093 102 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 102 L C 2.390 179.243 176.870 -0.028 0.000 1.085 102 L CA 1.423 56.287 54.840 0.041 0.000 0.755 102 L CB -0.696 41.415 42.059 0.087 0.000 0.904 102 L HN 0.070 nan 8.230 nan 0.000 0.435 103 K N 0.296 120.689 120.400 -0.010 0.000 2.097 103 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 103 K C 2.122 178.691 176.600 -0.051 0.000 1.049 103 K CA 1.198 57.469 56.287 -0.026 0.000 0.933 103 K CB -0.048 32.445 32.500 -0.012 0.000 0.717 103 K HN 0.246 nan 8.250 nan 0.000 0.442 104 K N 0.595 120.951 120.400 -0.073 0.000 2.097 104 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 104 K C 2.085 178.604 176.600 -0.136 0.000 1.049 104 K CA 0.958 57.186 56.287 -0.099 0.000 0.933 104 K CB -0.110 32.321 32.500 -0.116 0.000 0.717 104 K HN 0.032 nan 8.250 nan 0.000 0.442 105 L N 1.048 122.154 121.223 -0.195 0.000 2.068 105 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 105 L C 1.865 178.676 176.870 -0.098 0.000 1.076 105 L CA 1.456 56.187 54.840 -0.182 0.000 0.753 105 L CB -0.106 41.801 42.059 -0.252 0.000 0.910 105 L HN 0.075 nan 8.230 nan 0.000 0.439 106 I N -0.444 120.082 120.570 -0.073 0.000 2.406 106 I HA 0.161 4.331 4.170 -0.000 0.000 0.249 106 I C 1.287 177.383 176.117 -0.035 0.000 1.122 106 I CA 0.638 61.911 61.300 -0.044 0.000 1.431 106 I CB -0.672 37.309 38.000 -0.031 0.000 1.087 106 I HN 0.473 nan 8.210 nan 0.000 0.424 107 G N 0.000 108.778 108.800 -0.037 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925