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 1vou_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRPSAGSHHN DKLHFKKGDT VIVLSGKHKG QTGKVLLALP RDQKVVVEGV DATA SEQUENCE NVITKNVKPS MTNPQGGQEQ RELALHASKV ALVDPETGKA TRVRKQIVDG DATA SEQUENCE KKVRVAVASG KTI 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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.635 122.137 120.500 0.003 0.000 2.423 3 R HA 0.413 4.753 4.340 0.000 0.000 0.293 3 R C -2.290 174.013 176.300 0.005 0.000 1.196 3 R CA -1.429 54.673 56.100 0.004 0.000 1.262 3 R CB 0.638 30.942 30.300 0.006 0.000 1.116 3 R HN 0.247 nan 8.270 nan 0.000 0.566 4 P HA -0.071 nan 4.420 nan 0.000 0.253 4 P C 0.007 177.312 177.300 0.008 0.000 1.170 4 P CA 0.708 63.809 63.100 0.001 0.000 0.806 4 P CB 0.747 32.443 31.700 -0.007 0.000 0.775 5 S N 2.633 118.341 115.700 0.014 0.000 4.640 5 S HA 0.389 4.859 4.470 0.000 0.000 0.157 5 S C 1.549 176.169 174.600 0.033 0.000 0.963 5 S CA 0.949 59.163 58.200 0.025 0.000 1.235 5 S CB -0.786 62.428 63.200 0.024 0.000 1.848 5 S HN 0.309 nan 8.310 nan 0.000 0.751 6 A N 0.849 123.688 122.820 0.030 0.000 2.710 6 A HA -0.138 4.182 4.320 0.000 0.000 0.309 6 A C 1.958 179.555 177.584 0.022 0.000 4.150 6 A CA 2.854 54.907 52.037 0.026 0.000 0.983 6 A CB -2.175 16.833 19.000 0.013 0.000 0.655 6 A HN 2.350 nan 8.150 nan 0.000 0.407 7 G N -3.386 105.400 108.800 -0.023 0.000 2.245 7 G HA2 0.159 4.119 3.960 0.000 0.000 0.130 7 G HA3 0.159 4.119 3.960 0.000 0.000 0.130 7 G C 0.727 175.495 174.900 -0.219 0.000 1.040 7 G CA 1.217 46.228 45.100 -0.149 0.000 0.713 7 G HN 2.154 nan 8.290 nan 0.000 0.488 8 S N -1.035 114.635 115.700 -0.050 0.000 2.607 8 S HA 0.081 4.551 4.470 0.000 0.000 0.224 8 S C 1.134 175.765 174.600 0.052 0.000 0.969 8 S CA 1.110 59.307 58.200 -0.006 0.000 0.927 8 S CB -0.046 63.165 63.200 0.019 0.000 0.772 8 S HN 0.667 nan 8.310 nan 0.000 0.533 9 H N 0.408 119.445 119.070 -0.054 0.000 2.568 9 H HA 0.320 4.876 4.556 0.000 0.000 0.302 9 H C 0.984 176.314 175.328 0.002 0.000 1.065 9 H CA -0.221 55.814 56.048 -0.022 0.000 1.140 9 H CB -0.356 29.401 29.762 -0.009 0.000 1.474 9 H HN 0.588 nan 8.280 nan 0.000 0.545 10 H N -0.154 118.807 119.070 -0.181 0.000 2.740 10 H HA 0.207 4.763 4.556 0.000 0.000 0.265 10 H C -0.367 174.884 175.328 -0.129 0.000 0.978 10 H CA 0.257 56.193 56.048 -0.187 0.000 1.198 10 H CB 0.136 29.689 29.762 -0.349 0.000 1.467 10 H HN 0.287 nan 8.280 nan 0.000 0.511 11 N N 1.502 120.102 118.700 -0.166 0.000 3.351 11 N HA -0.198 4.542 4.740 0.000 0.000 0.282 11 N C -1.474 173.957 175.510 -0.132 0.000 1.898 11 N CA 0.761 53.714 53.050 -0.160 0.000 2.037 11 N CB -0.757 37.613 38.487 -0.195 0.000 0.724 11 N HN 0.388 nan 8.380 nan 0.000 0.535 12 D N 2.053 122.424 120.400 -0.048 0.000 2.426 12 D HA 0.046 4.686 4.640 0.000 0.000 0.271 12 D C 0.200 176.499 176.300 -0.003 0.000 1.376 12 D CA 0.881 54.879 54.000 -0.005 0.000 1.149 12 D CB 0.079 40.886 40.800 0.013 0.000 1.118 12 D HN 0.428 nan 8.370 nan 0.000 0.529 13 K N 2.108 122.508 120.400 0.000 0.000 2.646 13 K HA 0.004 4.324 4.320 0.000 0.000 0.177 13 K C 0.774 177.410 176.600 0.059 0.000 1.222 13 K CA -0.170 56.127 56.287 0.018 0.000 1.138 13 K CB 0.476 32.964 32.500 -0.019 0.000 0.955 13 K HN 0.169 nan 8.250 nan 0.000 0.524 14 L N -0.600 120.680 121.223 0.096 0.000 2.675 14 L HA 0.165 4.505 4.340 0.000 0.000 0.239 14 L C 0.792 177.819 176.870 0.261 0.000 1.151 14 L CA 1.467 56.402 54.840 0.157 0.000 0.905 14 L CB -1.720 40.449 42.059 0.183 0.000 1.057 14 L HN 0.514 nan 8.230 nan 0.000 0.435 15 H N -0.715 118.418 119.070 0.105 0.000 5.008 15 H HA -0.339 4.217 4.556 0.000 0.000 0.076 15 H C 0.322 175.749 175.328 0.166 0.000 0.562 15 H CA 0.935 57.051 56.048 0.113 0.000 1.089 15 H CB -1.841 27.982 29.762 0.100 0.000 0.500 15 H HN 0.425 nan 8.280 nan 0.000 0.725 16 F N 2.118 122.023 119.950 -0.075 0.000 2.647 16 F HA 0.153 4.680 4.527 0.000 0.000 0.363 16 F C 1.263 176.971 175.800 -0.152 0.000 1.130 16 F CA 1.945 59.860 58.000 -0.142 0.000 1.351 16 F CB 0.337 39.323 39.000 -0.024 0.000 1.026 16 F HN 0.400 nan 8.300 nan 0.000 0.607 17 K N 1.919 121.917 120.400 -0.670 0.000 1.874 17 K HA 0.308 4.628 4.320 0.000 0.000 0.303 17 K C -1.022 175.242 176.600 -0.559 0.000 0.934 17 K CA -1.054 54.948 56.287 -0.474 0.000 0.681 17 K CB 0.462 32.749 32.500 -0.355 0.000 3.365 17 K HN 0.214 nan 8.250 nan 0.000 1.184 18 K N 1.171 121.345 120.400 -0.376 0.000 2.274 18 K HA 0.354 4.674 4.320 0.000 0.000 0.262 18 K C -0.964 175.486 176.600 -0.250 0.000 0.961 18 K CA 0.160 56.282 56.287 -0.274 0.000 0.833 18 K CB 1.164 33.573 32.500 -0.153 0.000 1.102 18 K HN 0.703 nan 8.250 nan 0.000 0.436 19 G N 3.844 112.514 108.800 -0.217 0.000 3.292 19 G HA2 -0.112 3.848 3.960 0.000 0.000 0.636 19 G HA3 -0.112 3.848 3.960 0.000 0.000 0.636 19 G C -1.142 173.673 174.900 -0.142 0.000 1.069 19 G CA -0.143 44.875 45.100 -0.136 0.000 0.890 19 G HN 0.712 nan 8.290 nan 0.000 0.427 20 D N 0.077 120.443 120.400 -0.057 0.000 2.722 20 D HA 0.586 5.226 4.640 0.000 0.000 0.231 20 D C -0.379 175.988 176.300 0.111 0.000 1.218 20 D CA 0.074 54.093 54.000 0.032 0.000 0.753 20 D CB 1.287 42.126 40.800 0.064 0.000 1.471 20 D HN 0.347 nan 8.370 nan 0.000 0.455 21 T N 1.480 116.094 114.554 0.099 0.000 2.772 21 T HA 0.659 5.009 4.350 0.000 0.000 0.288 21 T C -0.008 174.743 174.700 0.084 0.000 0.994 21 T CA -0.466 61.682 62.100 0.080 0.000 0.951 21 T CB 0.853 69.749 68.868 0.047 0.000 0.933 21 T HN 0.397 nan 8.240 nan 0.000 0.447 22 V N 1.169 121.126 119.914 0.071 0.000 3.165 22 V HA 0.754 4.874 4.120 0.000 0.000 0.309 22 V C -1.072 175.030 176.094 0.013 0.000 1.267 22 V CA -1.197 61.127 62.300 0.040 0.000 1.067 22 V CB 1.603 33.439 31.823 0.021 0.000 1.082 22 V HN 0.573 nan 8.190 nan 0.000 0.451 23 I N 0.602 121.171 120.570 -0.002 0.000 3.540 23 I HA 0.864 5.034 4.170 0.000 0.000 0.288 23 I C 0.108 176.212 176.117 -0.021 0.000 1.169 23 I CA -0.698 60.598 61.300 -0.007 0.000 1.038 23 I CB 1.609 39.608 38.000 -0.002 0.000 1.338 23 I HN 0.917 nan 8.210 nan 0.000 0.507 24 V N -0.547 119.358 119.914 -0.014 0.000 3.167 24 V HA 0.742 4.862 4.120 0.000 0.000 0.310 24 V C -0.862 175.225 176.094 -0.011 0.000 1.207 24 V CA -0.472 61.817 62.300 -0.019 0.000 1.059 24 V CB 2.886 34.708 31.823 -0.001 0.000 1.079 24 V HN 0.661 nan 8.190 nan 0.000 0.446 25 L N -0.079 121.132 121.223 -0.020 0.000 3.155 25 L HA 0.527 4.867 4.340 0.000 0.000 0.227 25 L C 1.499 178.347 176.870 -0.037 0.000 1.287 25 L CA 0.837 55.663 54.840 -0.022 0.000 1.500 25 L CB 0.477 42.520 42.059 -0.027 0.000 1.649 25 L HN 1.415 nan 8.230 nan 0.000 0.487 26 S N -0.309 115.362 115.700 -0.047 0.000 2.868 26 S HA -0.160 4.310 4.470 0.000 0.000 0.270 26 S C 0.549 175.109 174.600 -0.067 0.000 1.300 26 S CA 2.331 60.493 58.200 -0.062 0.000 1.362 26 S CB -1.216 61.929 63.200 -0.091 0.000 1.685 26 S HN 2.415 nan 8.310 nan 0.000 0.682 27 G N -0.286 108.476 108.800 -0.063 0.000 2.566 27 G HA2 0.323 4.283 3.960 0.000 0.000 0.599 27 G HA3 0.323 4.283 3.960 0.000 0.000 0.599 27 G C -0.094 174.712 174.900 -0.155 0.000 1.292 27 G CA 0.735 45.785 45.100 -0.084 0.000 0.922 27 G HN 1.451 nan 8.290 nan 0.000 0.514 28 K N -2.784 117.495 120.400 -0.201 0.000 4.378 28 K HA -0.266 4.054 4.320 0.000 0.000 0.416 28 K C 1.309 177.632 176.600 -0.462 0.000 0.469 28 K CA 3.389 59.439 56.287 -0.396 0.000 1.807 28 K CB -1.692 30.444 32.500 -0.606 0.000 0.965 28 K HN 1.111 nan 8.250 nan 0.000 0.530 29 H N -1.761 117.295 119.070 -0.024 0.000 2.654 29 H HA 0.311 4.867 4.556 0.000 0.000 0.170 29 H C 0.660 175.976 175.328 -0.020 0.000 1.045 29 H CA 0.635 56.670 56.048 -0.021 0.000 1.178 29 H CB 0.001 29.748 29.762 -0.024 0.000 1.162 29 H HN 0.162 nan 8.280 nan 0.000 0.399 30 K N 0.775 121.249 120.400 0.123 0.000 3.426 30 K HA -0.130 4.190 4.320 0.000 0.000 0.315 30 K C 0.230 176.857 176.600 0.044 0.000 1.293 30 K CA 0.864 57.182 56.287 0.052 0.000 0.955 30 K CB -1.520 30.995 32.500 0.025 0.000 1.238 30 K HN 0.698 nan 8.250 nan 0.000 0.441 31 G N 1.249 110.084 108.800 0.057 0.000 4.566 31 G HA2 0.398 4.358 3.960 0.000 0.000 0.307 31 G HA3 0.398 4.358 3.960 0.000 0.000 0.307 31 G C -0.958 173.937 174.900 -0.007 0.000 1.383 31 G CA -0.176 44.937 45.100 0.022 0.000 0.910 31 G HN 0.095 nan 8.290 nan 0.000 0.538 32 Q N 0.470 120.262 119.800 -0.014 0.000 3.068 32 Q HA 0.256 4.596 4.340 0.000 0.000 0.209 32 Q C -0.402 175.580 176.000 -0.031 0.000 0.802 32 Q CA -0.390 55.384 55.803 -0.048 0.000 0.848 32 Q CB 0.429 29.102 28.738 -0.107 0.000 1.459 32 Q HN 0.101 nan 8.270 nan 0.000 0.455 33 T N 2.619 117.160 114.554 -0.022 0.000 2.800 33 T HA 0.322 4.672 4.350 0.000 0.000 0.266 33 T C 0.695 175.392 174.700 -0.005 0.000 0.939 33 T CA 0.545 62.640 62.100 -0.008 0.000 1.199 33 T CB -0.251 68.616 68.868 -0.001 0.000 0.899 33 T HN 0.663 nan 8.240 nan 0.000 0.555 34 G N 3.238 112.034 108.800 -0.006 0.000 2.414 34 G HA2 0.422 4.382 3.960 0.000 0.000 0.236 34 G HA3 0.422 4.382 3.960 0.000 0.000 0.236 34 G C -0.027 174.901 174.900 0.047 0.000 1.293 34 G CA -0.391 44.709 45.100 0.001 0.000 0.869 34 G HN 0.694 nan 8.290 nan 0.000 0.556 35 K N 0.184 120.629 120.400 0.075 0.000 2.670 35 K HA 0.648 4.968 4.320 0.000 0.000 0.289 35 K C 0.327 176.997 176.600 0.115 0.000 1.045 35 K CA -0.215 56.138 56.287 0.110 0.000 0.834 35 K CB -0.096 32.440 32.500 0.060 0.000 1.531 35 K HN 1.220 nan 8.250 nan 0.000 0.376 36 V N -1.501 118.461 119.914 0.080 0.000 0.690 36 V HA -0.339 3.781 4.120 0.000 0.000 0.092 36 V C 0.294 176.426 176.094 0.062 0.000 0.776 36 V CA 1.082 63.406 62.300 0.040 0.000 3.098 36 V CB -1.889 29.950 31.823 0.027 0.000 0.186 36 V HN 1.130 nan 8.190 nan 0.000 0.079 37 L N -1.893 119.360 121.223 0.050 0.000 0.587 37 L HA -0.186 4.154 4.340 0.000 0.000 0.356 37 L C 0.628 177.513 176.870 0.025 0.000 0.984 37 L CA 1.074 55.953 54.840 0.066 0.000 1.223 37 L CB -0.855 41.290 42.059 0.143 0.000 0.012 37 L HN 0.761 nan 8.230 nan 0.000 0.092 38 L N 0.445 121.689 121.223 0.036 0.000 2.575 38 L HA 0.370 4.710 4.340 0.000 0.000 0.228 38 L C 1.250 178.145 176.870 0.042 0.000 1.075 38 L CA 1.557 56.403 54.840 0.010 0.000 0.867 38 L CB -0.542 41.520 42.059 0.006 0.000 1.097 38 L HN 1.021 nan 8.230 nan 0.000 0.485 39 A N 0.603 123.483 122.820 0.099 0.000 3.277 39 A HA -0.202 4.118 4.320 0.000 0.000 0.654 39 A C -0.320 177.310 177.584 0.078 0.000 0.495 39 A CA 0.322 52.436 52.037 0.128 0.000 0.233 39 A CB -1.299 17.823 19.000 0.202 0.000 3.774 39 A HN 0.229 nan 8.150 nan 0.000 0.535 40 L N 1.000 122.270 121.223 0.078 0.000 2.490 40 L HA 0.381 4.721 4.340 0.000 0.000 0.256 40 L C -2.233 174.669 176.870 0.054 0.000 1.089 40 L CA -1.695 53.178 54.840 0.054 0.000 0.916 40 L CB 1.646 43.732 42.059 0.046 0.000 1.188 40 L HN 0.654 nan 8.230 nan 0.000 0.476 41 P HA -0.054 nan 4.420 nan 0.000 0.267 41 P C -0.079 177.242 177.300 0.036 0.000 1.200 41 P CA -0.045 63.084 63.100 0.048 0.000 0.772 41 P CB 0.716 32.440 31.700 0.040 0.000 0.855 42 R N 1.956 122.475 120.500 0.032 0.000 2.496 42 R HA -0.223 4.117 4.340 0.000 0.000 0.326 42 R C -0.861 175.454 176.300 0.025 0.000 1.032 42 R CA 1.003 57.117 56.100 0.024 0.000 0.827 42 R CB -2.151 28.161 30.300 0.020 0.000 2.368 42 R HN 0.819 nan 8.270 nan 0.000 0.490 43 D N 1.328 121.743 120.400 0.025 0.000 6.013 43 D HA -0.214 4.426 4.640 0.000 0.000 0.242 43 D C -0.798 175.521 176.300 0.032 0.000 1.609 43 D CA 2.082 56.096 54.000 0.023 0.000 1.473 43 D CB 0.215 41.027 40.800 0.020 0.000 0.711 43 D HN 0.761 nan 8.370 nan 0.000 0.388 44 Q N 1.972 121.794 119.800 0.037 0.000 2.340 44 Q HA 0.654 4.994 4.340 0.000 0.000 0.268 44 Q C -0.948 175.085 176.000 0.055 0.000 1.031 44 Q CA -1.121 54.714 55.803 0.053 0.000 0.804 44 Q CB 1.977 30.760 28.738 0.075 0.000 1.286 44 Q HN 0.166 nan 8.270 nan 0.000 0.448 45 K N 2.029 122.461 120.400 0.053 0.000 2.207 45 K HA 0.738 5.058 4.320 0.000 0.000 0.255 45 K C -1.381 175.251 176.600 0.052 0.000 0.941 45 K CA -0.901 55.415 56.287 0.049 0.000 0.825 45 K CB 2.246 34.769 32.500 0.038 0.000 1.119 45 K HN 0.564 nan 8.250 nan 0.000 0.430 46 V N 2.338 122.279 119.914 0.045 0.000 2.950 46 V HA 0.260 4.380 4.120 0.000 0.000 0.295 46 V C -0.957 175.150 176.094 0.022 0.000 1.297 46 V CA -0.537 61.785 62.300 0.037 0.000 0.962 46 V CB 2.027 33.870 31.823 0.033 0.000 1.081 46 V HN 0.553 nan 8.190 nan 0.000 0.432 47 V N 5.986 125.911 119.914 0.018 0.000 3.193 47 V HA 0.389 4.509 4.120 0.000 0.000 0.237 47 V C 1.023 177.114 176.094 -0.005 0.000 1.447 47 V CA 1.535 63.842 62.300 0.011 0.000 1.227 47 V CB 0.872 32.704 31.823 0.014 0.000 1.040 47 V HN 1.955 nan 8.190 nan 0.000 0.458 48 V N 1.084 120.997 119.914 -0.002 0.000 3.715 48 V HA -0.358 3.762 4.120 0.000 0.000 0.483 48 V C 1.238 177.310 176.094 -0.038 0.000 1.513 48 V CA 2.069 64.361 62.300 -0.013 0.000 2.204 48 V CB -0.373 31.439 31.823 -0.019 0.000 2.201 48 V HN 0.796 nan 8.190 nan 0.000 0.510 49 E N 0.603 120.769 120.200 -0.057 0.000 2.463 49 E HA 0.161 4.511 4.350 0.000 0.000 0.191 49 E C 1.462 177.964 176.600 -0.164 0.000 1.083 49 E CA 0.563 56.914 56.400 -0.082 0.000 0.872 49 E CB -0.105 29.555 29.700 -0.068 0.000 0.966 49 E HN 0.897 nan 8.360 nan 0.000 0.491 50 G N 1.557 110.237 108.800 -0.200 0.000 2.806 50 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 50 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 50 G C 0.744 175.277 174.900 -0.612 0.000 1.331 50 G CA 0.375 45.197 45.100 -0.463 0.000 0.807 50 G HN 0.290 nan 8.290 nan 0.000 0.644 51 V N 1.721 121.573 119.914 -0.104 0.000 2.389 51 V HA 0.281 4.401 4.120 0.000 0.000 0.264 51 V C -0.179 175.931 176.094 0.027 0.000 1.049 51 V CA -0.597 61.767 62.300 0.107 0.000 0.932 51 V CB 0.146 32.089 31.823 0.199 0.000 1.011 51 V HN 0.412 nan 8.190 nan 0.000 0.475 52 N N 6.094 124.810 118.700 0.026 0.000 2.671 52 N HA 0.170 4.910 4.740 0.000 0.000 0.274 52 N C 0.085 175.609 175.510 0.023 0.000 1.188 52 N CA -0.527 52.529 53.050 0.010 0.000 1.065 52 N CB 0.665 39.156 38.487 0.006 0.000 1.415 52 N HN 0.616 nan 8.380 nan 0.000 0.511 53 V N 1.761 121.687 119.914 0.020 0.000 3.681 53 V HA 0.135 4.255 4.120 0.000 0.000 0.298 53 V C 0.734 176.836 176.094 0.012 0.000 1.097 53 V CA 0.148 62.459 62.300 0.018 0.000 1.125 53 V CB 0.439 32.272 31.823 0.016 0.000 1.140 53 V HN 0.437 nan 8.190 nan 0.000 0.476 54 I N 0.322 120.899 120.570 0.011 0.000 2.608 54 I HA 0.257 4.427 4.170 0.000 0.000 0.280 54 I C -0.815 175.307 176.117 0.007 0.000 1.186 54 I CA 0.064 61.368 61.300 0.008 0.000 1.081 54 I CB 1.826 39.831 38.000 0.008 0.000 1.272 54 I HN 0.664 nan 8.210 nan 0.000 0.460 55 T N 3.891 118.449 114.554 0.006 0.000 3.583 55 T HA 0.199 4.549 4.350 0.000 0.000 0.266 55 T C -0.261 174.442 174.700 0.005 0.000 1.296 55 T CA -0.788 61.316 62.100 0.006 0.000 1.668 55 T CB 0.129 69.001 68.868 0.007 0.000 0.832 55 T HN 0.190 nan 8.240 nan 0.000 0.649 56 K N 2.701 123.104 120.400 0.004 0.000 2.440 56 K HA 0.046 4.366 4.320 0.000 0.000 0.275 56 K C 0.405 177.007 176.600 0.003 0.000 1.082 56 K CA 0.380 56.669 56.287 0.003 0.000 1.135 56 K CB 0.139 32.640 32.500 0.003 0.000 0.864 56 K HN 0.589 nan 8.250 nan 0.000 0.479 57 N N 0.561 119.263 118.700 0.003 0.000 2.445 57 N HA 0.120 4.860 4.740 0.000 0.000 0.264 57 N C 0.986 176.497 175.510 0.003 0.000 1.227 57 N CA -0.706 52.346 53.050 0.003 0.000 0.963 57 N CB 0.922 39.411 38.487 0.003 0.000 1.188 57 N HN 0.284 nan 8.380 nan 0.000 0.491 58 V N -0.084 119.832 119.914 0.002 0.000 4.164 58 V HA 0.149 4.269 4.120 0.000 0.000 0.262 58 V C 0.264 176.359 176.094 0.002 0.000 0.858 58 V CA 0.300 62.601 62.300 0.002 0.000 0.792 58 V CB -0.220 31.605 31.823 0.002 0.000 1.143 58 V HN 0.923 nan 8.190 nan 0.000 0.368 59 K N -1.799 118.602 120.400 0.002 0.000 3.302 59 K HA 0.384 4.704 4.320 0.000 0.000 0.186 59 K C -2.887 173.714 176.600 0.001 0.000 1.232 59 K CA -0.963 55.325 56.287 0.001 0.000 0.756 59 K CB 0.182 32.683 32.500 0.001 0.000 1.076 59 K HN 0.457 nan 8.250 nan 0.000 0.544 60 P HA -0.032 nan 4.420 nan 0.000 0.211 60 P C 0.286 177.587 177.300 0.001 0.000 1.119 60 P CA 0.495 63.596 63.100 0.001 0.000 0.815 60 P CB 0.175 31.876 31.700 0.001 0.000 0.550 61 S N -3.522 112.179 115.700 0.001 0.000 2.976 61 S HA 0.199 4.669 4.470 0.000 0.000 0.252 61 S C 0.790 175.391 174.600 0.001 0.000 0.940 61 S CA -0.433 57.767 58.200 0.001 0.000 1.283 61 S CB -0.390 62.811 63.200 0.001 0.000 1.194 61 S HN 0.150 nan 8.310 nan 0.000 0.662 62 M N 1.370 120.971 119.600 0.001 0.000 2.226 62 M HA -0.020 4.460 4.480 0.000 0.000 0.261 62 M C 1.731 178.031 176.300 0.001 0.000 1.095 62 M CA 2.252 57.553 55.300 0.001 0.000 1.100 62 M CB -0.001 32.600 32.600 0.001 0.000 1.240 62 M HN 0.272 nan 8.290 nan 0.000 0.444 63 T N -2.531 112.023 114.554 0.001 0.000 3.310 63 T HA 0.043 4.393 4.350 0.000 0.000 0.266 63 T C 0.819 175.520 174.700 0.001 0.000 0.842 63 T CA 0.468 62.569 62.100 0.001 0.000 0.815 63 T CB -0.766 68.103 68.868 0.001 0.000 1.247 63 T HN 0.479 nan 8.240 nan 0.000 0.697 64 N N 2.251 120.952 118.700 0.001 0.000 2.106 64 N HA 0.094 4.834 4.740 0.000 0.000 0.188 64 N C -1.812 173.699 175.510 0.001 0.000 1.029 64 N CA 0.974 54.025 53.050 0.001 0.000 0.848 64 N CB -0.646 37.842 38.487 0.002 0.000 1.007 64 N HN 0.335 nan 8.380 nan 0.000 0.423 65 P HA -0.198 nan 4.420 nan 0.000 0.169 65 P C -0.454 176.847 177.300 0.001 0.000 0.878 65 P CA 0.983 64.084 63.100 0.001 0.000 0.999 65 P CB 0.058 31.759 31.700 0.001 0.000 1.234 66 Q N 1.110 120.911 119.800 0.001 0.000 1.741 66 Q HA 0.109 4.449 4.340 0.000 0.000 0.146 66 Q C 1.058 177.059 176.000 0.001 0.000 0.581 66 Q CA 1.706 57.510 55.803 0.001 0.000 0.892 66 Q CB -0.096 28.643 28.738 0.001 0.000 1.003 66 Q HN 0.426 nan 8.270 nan 0.000 0.237 67 G N -0.378 108.423 108.800 0.002 0.000 1.929 67 G HA2 0.262 4.222 3.960 0.000 0.000 0.219 67 G HA3 0.262 4.222 3.960 0.000 0.000 0.219 67 G C 0.747 175.648 174.900 0.002 0.000 2.200 67 G CA 0.970 46.072 45.100 0.002 0.000 1.552 67 G HN 1.452 nan 8.290 nan 0.000 0.498 68 G N -0.982 107.819 108.800 0.002 0.000 2.214 68 G HA2 0.410 4.370 3.960 0.000 0.000 0.200 68 G HA3 0.410 4.370 3.960 0.000 0.000 0.200 68 G C 0.090 174.991 174.900 0.002 0.000 1.126 68 G CA 0.873 45.974 45.100 0.002 0.000 1.284 68 G HN 1.837 nan 8.290 nan 0.000 0.493 69 Q N 0.365 120.167 119.800 0.002 0.000 2.334 69 Q HA 0.031 4.371 4.340 0.000 0.000 0.279 69 Q C -0.416 175.585 176.000 0.001 0.000 1.265 69 Q CA 1.389 57.194 55.803 0.003 0.000 0.685 69 Q CB -1.740 26.999 28.738 0.003 0.000 1.101 69 Q HN 1.401 nan 8.270 nan 0.000 0.390 70 E N -1.255 118.946 120.200 0.001 0.000 2.405 70 E HA 0.311 4.661 4.350 0.000 0.000 0.283 70 E C -1.361 175.239 176.600 0.000 0.000 1.140 70 E CA -0.904 55.495 56.400 -0.001 0.000 0.904 70 E CB 0.879 30.578 29.700 -0.003 0.000 1.209 70 E HN 0.148 nan 8.360 nan 0.000 0.428 71 Q N -0.010 119.790 119.800 -0.001 0.000 2.397 71 Q HA -0.225 4.115 4.340 0.000 0.000 0.339 71 Q C -1.002 175.001 176.000 0.005 0.000 1.314 71 Q CA 1.442 57.246 55.803 0.002 0.000 0.927 71 Q CB -0.627 28.112 28.738 0.002 0.000 1.037 71 Q HN 0.632 nan 8.270 nan 0.000 0.305 72 R N 0.887 121.392 120.500 0.007 0.000 2.709 72 R HA 0.303 4.643 4.340 0.000 0.000 0.270 72 R C -1.481 174.826 176.300 0.013 0.000 1.038 72 R CA -0.585 55.521 56.100 0.010 0.000 0.872 72 R CB 1.204 31.509 30.300 0.009 0.000 1.259 72 R HN 0.336 nan 8.270 nan 0.000 0.473 73 E N 1.571 121.780 120.200 0.014 0.000 2.408 73 E HA 0.333 4.683 4.350 0.000 0.000 0.259 73 E C -0.202 176.409 176.600 0.019 0.000 1.110 73 E CA 0.019 56.429 56.400 0.017 0.000 0.929 73 E CB 0.763 30.474 29.700 0.017 0.000 0.971 73 E HN 0.409 nan 8.360 nan 0.000 0.438 74 L N 0.213 121.449 121.223 0.022 0.000 3.147 74 L HA 0.689 5.029 4.340 0.000 0.000 0.188 74 L C -0.958 175.927 176.870 0.026 0.000 1.446 74 L CA 0.647 55.501 54.840 0.023 0.000 1.094 74 L CB -0.029 42.047 42.059 0.027 0.000 1.795 74 L HN 0.630 nan 8.230 nan 0.000 0.559 75 A N -1.550 121.287 122.820 0.028 0.000 4.989 75 A HA 0.604 4.924 4.320 0.000 0.000 0.238 75 A C -1.637 175.965 177.584 0.031 0.000 0.962 75 A CA 0.027 52.087 52.037 0.037 0.000 0.608 75 A CB -0.209 18.813 19.000 0.036 0.000 1.893 75 A HN 0.846 nan 8.150 nan 0.000 0.923 76 L N 2.069 123.313 121.223 0.034 0.000 3.177 76 L HA -0.155 4.185 4.340 0.000 0.000 0.640 76 L C 1.024 177.842 176.870 -0.087 0.000 1.018 76 L CA 0.773 55.583 54.840 -0.050 0.000 1.288 76 L CB -2.067 39.946 42.059 -0.078 0.000 1.594 76 L HN 1.116 nan 8.230 nan 0.000 0.796 77 H N 1.674 120.688 119.070 -0.094 0.000 1.867 77 H HA 0.564 5.120 4.556 0.000 0.000 0.245 77 H C 1.291 176.521 175.328 -0.163 0.000 1.689 77 H CA 0.085 56.061 56.048 -0.120 0.000 1.398 77 H CB -0.437 29.230 29.762 -0.158 0.000 1.767 77 H HN 0.575 nan 8.280 nan 0.000 0.577 78 A N 0.084 122.796 122.820 -0.180 0.000 3.188 78 A HA 0.149 4.469 4.320 0.000 0.000 0.158 78 A C 0.728 178.080 177.584 -0.386 0.000 1.832 78 A CA 1.375 53.273 52.037 -0.231 0.000 1.046 78 A CB -1.107 17.855 19.000 -0.063 0.000 1.770 78 A HN 1.382 nan 8.150 nan 0.000 0.817 79 S N -1.537 114.025 115.700 -0.230 0.000 3.436 79 S HA -0.147 4.323 4.470 0.000 0.000 0.393 79 S C 0.174 174.670 174.600 -0.174 0.000 0.914 79 S CA 1.369 59.465 58.200 -0.174 0.000 1.317 79 S CB -1.484 61.576 63.200 -0.233 0.000 0.920 79 S HN 0.843 nan 8.310 nan 0.000 0.564 80 K N -0.116 120.212 120.400 -0.121 0.000 2.813 80 K HA 0.503 4.823 4.320 0.000 0.000 0.255 80 K C -0.232 176.331 176.600 -0.061 0.000 2.037 80 K CA 0.550 56.779 56.287 -0.097 0.000 1.111 80 K CB 0.439 32.875 32.500 -0.107 0.000 2.355 80 K HN 0.630 nan 8.250 nan 0.000 0.363 81 V N 1.899 121.775 119.914 -0.062 0.000 2.637 81 V HA 0.487 4.607 4.120 0.000 0.000 0.274 81 V C -1.009 175.057 176.094 -0.048 0.000 1.004 81 V CA -0.737 61.539 62.300 -0.039 0.000 0.894 81 V CB 1.209 33.017 31.823 -0.025 0.000 1.046 81 V HN 0.554 nan 8.190 nan 0.000 0.467 82 A N 4.127 126.923 122.820 -0.039 0.000 2.284 82 A HA 1.013 5.333 4.320 0.000 0.000 0.317 82 A C 0.059 177.654 177.584 0.019 0.000 1.120 82 A CA -0.616 51.400 52.037 -0.035 0.000 0.900 82 A CB 0.758 19.726 19.000 -0.053 0.000 1.319 82 A HN 0.715 nan 8.150 nan 0.000 0.494 83 L N -1.917 119.342 121.223 0.061 0.000 7.103 83 L HA -0.226 4.114 4.340 0.000 0.000 0.158 83 L C 0.574 177.478 176.870 0.057 0.000 1.238 83 L CA 1.513 56.402 54.840 0.082 0.000 1.517 83 L CB -2.329 39.777 42.059 0.078 0.000 2.647 83 L HN 1.700 nan 8.230 nan 0.000 1.080 84 V N -0.495 119.450 119.914 0.051 0.000 3.708 84 V HA -0.211 3.909 4.120 0.000 0.000 0.505 84 V C 1.221 177.337 176.094 0.037 0.000 0.682 84 V CA 1.109 63.431 62.300 0.037 0.000 2.034 84 V CB -0.833 31.005 31.823 0.026 0.000 2.447 84 V HN 1.010 nan 8.190 nan 0.000 0.509 85 D N 5.029 125.450 120.400 0.035 0.000 2.097 85 D HA -0.029 4.611 4.640 0.000 0.000 0.195 85 D C 0.244 176.559 176.300 0.024 0.000 0.989 85 D CA 2.198 56.216 54.000 0.031 0.000 0.827 85 D CB -0.464 40.353 40.800 0.027 0.000 0.966 85 D HN 0.610 nan 8.370 nan 0.000 0.456 86 P HA -0.039 nan 4.420 nan 0.000 0.202 86 P C 0.734 178.043 177.300 0.015 0.000 1.149 86 P CA 1.839 64.948 63.100 0.015 0.000 0.931 86 P CB 0.205 31.913 31.700 0.014 0.000 0.762 87 E N -4.347 115.861 120.200 0.014 0.000 2.094 87 E HA 0.025 4.375 4.350 0.000 0.000 0.254 87 E C -0.229 176.377 176.600 0.010 0.000 1.086 87 E CA 0.673 57.080 56.400 0.012 0.000 1.741 87 E CB -0.201 29.504 29.700 0.009 0.000 3.572 87 E HN 0.290 nan 8.360 nan 0.000 0.995 88 T N -1.781 112.779 114.554 0.009 0.000 2.831 88 T HA 0.697 5.047 4.350 0.000 0.000 0.287 88 T C 0.626 175.332 174.700 0.009 0.000 1.070 88 T CA -0.373 61.732 62.100 0.008 0.000 1.010 88 T CB 1.371 70.243 68.868 0.005 0.000 1.264 88 T HN 0.830 nan 8.240 nan 0.000 0.532 89 G N 0.898 109.703 108.800 0.008 0.000 2.999 89 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 89 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 89 G C -0.632 174.274 174.900 0.010 0.000 1.551 89 G CA -0.195 44.910 45.100 0.008 0.000 1.126 89 G HN 1.408 nan 8.290 nan 0.000 0.603 90 K N -1.427 118.978 120.400 0.008 0.000 7.076 90 K HA 0.091 4.411 4.320 0.000 0.000 0.747 90 K C 0.849 177.455 176.600 0.010 0.000 2.505 90 K CA 1.142 57.433 56.287 0.008 0.000 1.814 90 K CB -1.603 30.902 32.500 0.008 0.000 2.142 90 K HN 2.250 nan 8.250 nan 0.000 0.274 91 A N 2.411 125.235 122.820 0.007 0.000 2.311 91 A HA 0.558 4.878 4.320 0.000 0.000 0.269 91 A C 1.437 179.026 177.584 0.008 0.000 1.514 91 A CA 1.602 53.644 52.037 0.008 0.000 0.827 91 A CB -0.073 18.927 19.000 0.000 0.000 1.358 91 A HN 1.202 nan 8.150 nan 0.000 0.549 92 T N -4.491 110.063 114.554 -0.000 0.000 3.265 92 T HA 0.166 4.516 4.350 0.000 0.000 0.263 92 T C 0.709 175.379 174.700 -0.051 0.000 0.862 92 T CA 0.068 62.164 62.100 -0.007 0.000 0.900 92 T CB -0.306 68.576 68.868 0.024 0.000 1.260 92 T HN 0.503 nan 8.240 nan 0.000 0.547 93 R N 2.066 122.519 120.500 -0.079 0.000 2.842 93 R HA 0.383 4.723 4.340 0.000 0.000 0.260 93 R C -1.151 175.098 176.300 -0.085 0.000 1.495 93 R CA 0.229 56.252 56.100 -0.129 0.000 1.024 93 R CB -0.786 29.439 30.300 -0.124 0.000 1.147 93 R HN 0.301 nan 8.270 nan 0.000 0.553 94 V N 3.669 123.536 119.914 -0.077 0.000 2.925 94 V HA 0.534 4.654 4.120 0.000 0.000 0.311 94 V C -0.864 175.201 176.094 -0.049 0.000 1.104 94 V CA -1.117 61.155 62.300 -0.048 0.000 0.954 94 V CB 2.480 34.286 31.823 -0.029 0.000 1.022 94 V HN 0.680 nan 8.190 nan 0.000 0.427 95 R N 1.618 122.098 120.500 -0.033 0.000 2.548 95 R HA 0.588 4.928 4.340 0.000 0.000 0.280 95 R C -1.037 175.256 176.300 -0.012 0.000 1.061 95 R CA -0.926 55.159 56.100 -0.024 0.000 0.915 95 R CB 1.786 32.070 30.300 -0.027 0.000 1.210 95 R HN 0.510 nan 8.270 nan 0.000 0.442 96 K N 1.990 122.387 120.400 -0.005 0.000 2.518 96 K HA -0.095 4.225 4.320 0.000 0.000 0.276 96 K C 0.037 176.636 176.600 -0.002 0.000 0.974 96 K CA 0.382 56.668 56.287 -0.002 0.000 0.986 96 K CB 0.592 33.093 32.500 0.002 0.000 0.901 96 K HN 0.685 nan 8.250 nan 0.000 0.497 97 Q N 2.914 122.713 119.800 -0.002 0.000 3.254 97 Q HA 0.131 4.471 4.340 0.000 0.000 0.315 97 Q C 0.012 176.012 176.000 0.000 0.000 1.405 97 Q CA 0.334 56.137 55.803 -0.001 0.000 0.966 97 Q CB -0.333 28.404 28.738 -0.002 0.000 1.706 97 Q HN 0.511 nan 8.270 nan 0.000 0.525 98 I N -0.200 120.371 120.570 0.002 0.000 4.026 98 I HA 0.081 4.251 4.170 0.000 0.000 0.324 98 I C -0.077 176.042 176.117 0.004 0.000 1.474 98 I CA -0.610 60.692 61.300 0.003 0.000 1.107 98 I CB 0.483 38.485 38.000 0.004 0.000 1.345 98 I HN 0.225 nan 8.210 nan 0.000 0.531 99 V N 0.311 120.227 119.914 0.003 0.000 0.691 99 V HA -0.411 3.709 4.120 0.000 0.000 0.092 99 V C 0.368 176.466 176.094 0.008 0.000 0.772 99 V CA 1.191 63.494 62.300 0.005 0.000 3.098 99 V CB -1.388 30.437 31.823 0.004 0.000 0.184 99 V HN 0.674 nan 8.190 nan 0.000 0.072 100 D N 0.435 120.840 120.400 0.009 0.000 2.737 100 D HA -0.112 4.528 4.640 0.000 0.000 0.238 100 D C 0.915 177.226 176.300 0.018 0.000 1.157 100 D CA 1.557 55.564 54.000 0.011 0.000 0.694 100 D CB -1.373 39.433 40.800 0.010 0.000 1.021 100 D HN 1.336 nan 8.370 nan 0.000 0.420 101 G N 1.002 109.813 108.800 0.019 0.000 2.470 101 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 101 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 101 G C 1.495 176.420 174.900 0.042 0.000 1.121 101 G CA 1.027 46.144 45.100 0.029 0.000 0.766 101 G HN 0.588 nan 8.290 nan 0.000 0.553 102 K N 0.768 121.185 120.400 0.028 0.000 2.286 102 K HA -0.158 4.162 4.320 0.000 0.000 0.203 102 K C 0.667 177.283 176.600 0.027 0.000 1.045 102 K CA 1.538 57.839 56.287 0.022 0.000 0.935 102 K CB -0.246 32.260 32.500 0.009 0.000 0.737 102 K HN 0.493 nan 8.250 nan 0.000 0.460 103 K N 0.254 120.678 120.400 0.041 0.000 3.230 103 K HA 0.118 4.438 4.320 0.000 0.000 0.193 103 K C -0.472 176.165 176.600 0.061 0.000 1.300 103 K CA -0.390 55.928 56.287 0.052 0.000 0.750 103 K CB -0.132 32.375 32.500 0.011 0.000 1.138 103 K HN 0.016 nan 8.250 nan 0.000 0.524 104 V N -0.666 119.293 119.914 0.075 0.000 2.872 104 V HA 0.220 4.340 4.120 0.000 0.000 0.307 104 V C 0.925 177.054 176.094 0.058 0.000 1.072 104 V CA -0.264 62.065 62.300 0.047 0.000 1.148 104 V CB 0.838 32.676 31.823 0.026 0.000 0.954 104 V HN 0.625 nan 8.190 nan 0.000 0.490 105 R N 1.878 122.400 120.500 0.036 0.000 2.257 105 R HA 0.324 4.664 4.340 0.000 0.000 0.195 105 R C -0.128 176.189 176.300 0.030 0.000 0.921 105 R CA 0.009 56.134 56.100 0.042 0.000 1.069 105 R CB 0.781 31.099 30.300 0.030 0.000 1.115 105 R HN 0.644 nan 8.270 nan 0.000 0.571 106 V N 2.293 122.215 119.914 0.014 0.000 2.432 106 V HA 0.308 4.428 4.120 0.000 0.000 0.271 106 V C 0.694 176.787 176.094 -0.002 0.000 1.046 106 V CA -0.518 61.787 62.300 0.008 0.000 0.945 106 V CB 0.913 32.740 31.823 0.006 0.000 0.992 106 V HN 0.250 nan 8.190 nan 0.000 0.471 107 A N 5.631 128.453 122.820 0.003 0.000 2.372 107 A HA 0.669 4.989 4.320 0.000 0.000 0.271 107 A C 0.873 178.455 177.584 -0.004 0.000 1.470 107 A CA 0.275 52.311 52.037 -0.003 0.000 0.827 107 A CB 0.061 19.068 19.000 0.012 0.000 1.405 107 A HN 1.171 nan 8.150 nan 0.000 0.536 108 V N -2.496 117.417 119.914 -0.003 0.000 3.930 108 V HA 0.370 4.490 4.120 0.000 0.000 0.279 108 V C 1.855 177.949 176.094 0.001 0.000 1.009 108 V CA 0.536 62.835 62.300 -0.002 0.000 1.018 108 V CB -1.223 30.600 31.823 -0.000 0.000 1.220 108 V HN 1.446 nan 8.190 nan 0.000 0.448 109 A N -0.309 122.512 122.820 0.001 0.000 1.834 109 A HA -0.149 4.171 4.320 0.000 0.000 0.216 109 A C 2.201 179.788 177.584 0.005 0.000 1.203 109 A CA 2.565 54.603 52.037 0.002 0.000 0.621 109 A CB -1.296 17.705 19.000 0.002 0.000 0.841 109 A HN 1.264 nan 8.150 nan 0.000 0.446 110 S N 0.070 115.774 115.700 0.006 0.000 2.767 110 S HA 0.405 4.875 4.470 0.000 0.000 0.253 110 S C 0.647 175.254 174.600 0.012 0.000 1.082 110 S CA 0.209 58.414 58.200 0.008 0.000 1.148 110 S CB -1.333 61.872 63.200 0.008 0.000 0.808 110 S HN 0.779 nan 8.310 nan 0.000 0.466 111 G N 0.837 109.644 108.800 0.011 0.000 2.511 111 G HA2 0.487 4.447 3.960 0.000 0.000 0.316 111 G HA3 0.487 4.447 3.960 0.000 0.000 0.316 111 G C -0.876 174.035 174.900 0.019 0.000 1.210 111 G CA -0.724 44.386 45.100 0.016 0.000 0.969 111 G HN 0.461 nan 8.290 nan 0.000 0.492 112 K N -1.471 118.944 120.400 0.026 0.000 2.281 112 K HA 0.488 4.808 4.320 0.000 0.000 0.242 112 K C -0.159 176.458 176.600 0.029 0.000 0.971 112 K CA -0.593 55.710 56.287 0.027 0.000 0.834 112 K CB 2.006 34.525 32.500 0.033 0.000 1.181 112 K HN 0.343 nan 8.250 nan 0.000 0.435 113 T N 2.808 117.376 114.554 0.024 0.000 3.264 113 T HA 0.317 4.667 4.350 0.000 0.000 0.257 113 T C -0.587 174.130 174.700 0.028 0.000 0.976 113 T CA -0.296 61.818 62.100 0.024 0.000 0.908 113 T CB -0.769 68.109 68.868 0.016 0.000 1.082 113 T HN 0.469 nan 8.240 nan 0.000 0.567 114 I N 0.000 120.591 120.570 0.035 0.000 2.984 114 I HA 0.000 4.170 4.170 0.000 0.000 0.288 114 I CA 0.000 61.319 61.300 0.032 0.000 1.566 114 I CB 0.000 38.010 38.000 0.017 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494