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 3hqj_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIVGVGIDLV SIPDFAEQVD XXXXXXXXTF TPGERRDASX XXXSAARHLA DATA SEQUENCE ARWAAKEAVI KAWSGSRFAQ RPMXXXXIHR DIEVVTDMWG RPRVRLTGAI DATA SEQUENCE AEYLADVTIH VSLTHEGDTA AAVAILEAP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.922 174.900 0.037 0.000 0.946 2 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 I N 1.052 121.641 120.570 0.031 0.000 2.496 3 I HA 0.162 4.334 4.170 0.004 0.000 0.285 3 I C 1.459 177.603 176.117 0.045 0.000 1.080 3 I CA -0.349 60.976 61.300 0.041 0.000 1.404 3 I CB 1.638 39.654 38.000 0.027 0.000 1.403 3 I HN 0.216 nan 8.210 nan 0.000 0.539 4 V N 5.273 125.227 119.914 0.066 0.000 2.379 4 V HA 0.198 4.320 4.120 0.004 0.000 0.243 4 V C 0.966 177.097 176.094 0.061 0.000 1.035 4 V CA 1.388 63.735 62.300 0.078 0.000 1.035 4 V CB -0.301 31.598 31.823 0.127 0.000 0.673 4 V HN 0.977 nan 8.190 nan 0.000 0.457 5 G N -1.593 107.247 108.800 0.065 0.000 2.506 5 G HA2 0.508 4.471 3.960 0.004 0.000 0.292 5 G HA3 0.508 4.471 3.960 0.004 0.000 0.292 5 G C -2.195 172.735 174.900 0.050 0.000 1.425 5 G CA 0.126 45.255 45.100 0.047 0.000 0.788 5 G HN 0.064 nan 8.290 nan 0.000 0.490 6 V N -0.733 119.202 119.914 0.034 0.000 2.925 6 V HA 0.986 5.109 4.120 0.004 0.000 0.311 6 V C 0.097 176.207 176.094 0.026 0.000 1.104 6 V CA 0.417 62.736 62.300 0.031 0.000 0.954 6 V CB 2.075 33.909 31.823 0.019 0.000 1.022 6 V HN 1.828 nan 8.190 nan 0.000 0.427 7 G N 4.208 113.023 108.800 0.024 0.000 2.660 7 G HA2 0.771 4.733 3.960 0.004 0.000 0.294 7 G HA3 0.771 4.733 3.960 0.004 0.000 0.294 7 G C -1.906 173.002 174.900 0.013 0.000 1.369 7 G CA -0.533 44.577 45.100 0.017 0.000 0.912 7 G HN 0.944 nan 8.290 nan 0.000 0.479 8 I N -0.050 120.528 120.570 0.012 0.000 2.865 8 I HA 0.702 4.875 4.170 0.004 0.000 0.302 8 I C -2.006 174.121 176.117 0.017 0.000 1.140 8 I CA -0.857 60.451 61.300 0.013 0.000 1.021 8 I CB 2.787 40.795 38.000 0.014 0.000 1.233 8 I HN 0.512 nan 8.210 nan 0.000 0.427 9 D N 5.143 125.556 120.400 0.021 0.000 2.927 9 D HA 0.479 5.121 4.640 0.004 0.000 0.219 9 D C -1.726 174.602 176.300 0.047 0.000 1.248 9 D CA -0.223 53.799 54.000 0.037 0.000 0.861 9 D CB 2.055 42.873 40.800 0.029 0.000 1.677 9 D HN 0.378 nan 8.370 nan 0.000 0.511 10 L N 2.398 123.658 121.223 0.062 0.000 2.317 10 L HA 0.743 5.086 4.340 0.004 0.000 0.281 10 L C -0.626 176.301 176.870 0.095 0.000 1.024 10 L CA -1.094 53.784 54.840 0.064 0.000 0.810 10 L CB 1.872 43.963 42.059 0.054 0.000 1.240 10 L HN 0.176 nan 8.230 nan 0.000 0.427 11 V N 1.508 121.472 119.914 0.085 0.000 2.577 11 V HA 0.209 4.331 4.120 0.004 0.000 0.303 11 V C 0.038 176.177 176.094 0.075 0.000 1.042 11 V CA -0.592 61.769 62.300 0.101 0.000 0.872 11 V CB 1.976 33.844 31.823 0.075 0.000 0.998 11 V HN 0.799 nan 8.190 nan 0.000 0.423 12 S N 4.495 120.251 115.700 0.092 0.000 2.465 12 S HA 0.296 4.768 4.470 0.004 0.000 0.280 12 S C 1.195 175.857 174.600 0.104 0.000 1.232 12 S CA -0.367 57.880 58.200 0.079 0.000 1.066 12 S CB 0.056 63.298 63.200 0.071 0.000 0.929 12 S HN 0.527 nan 8.310 nan 0.000 0.494 13 I N 6.806 127.419 120.570 0.072 0.000 2.142 13 I HA -0.061 4.111 4.170 0.004 0.000 0.240 13 I C -0.691 175.487 176.117 0.101 0.000 1.078 13 I CA 0.803 62.151 61.300 0.080 0.000 1.343 13 I CB -1.183 36.828 38.000 0.018 0.000 1.046 13 I HN 0.509 nan 8.210 nan 0.000 0.405 14 P HA -0.128 nan 4.420 nan 0.000 0.217 14 P C 0.947 178.270 177.300 0.038 0.000 1.150 14 P CA 1.473 64.596 63.100 0.038 0.000 0.832 14 P CB -0.122 31.590 31.700 0.020 0.000 0.787 15 D N -1.244 119.186 120.400 0.051 0.000 2.144 15 D HA -0.140 4.502 4.640 0.004 0.000 0.200 15 D C 1.799 178.112 176.300 0.022 0.000 0.978 15 D CA 0.897 54.914 54.000 0.029 0.000 0.833 15 D CB -0.627 40.194 40.800 0.035 0.000 0.961 15 D HN 0.123 nan 8.370 nan 0.000 0.470 16 F N 2.151 122.065 119.950 -0.061 0.000 2.134 16 F HA -0.149 4.379 4.527 0.001 0.000 0.299 16 F C 2.366 178.113 175.800 -0.087 0.000 1.097 16 F CA 1.342 59.284 58.000 -0.096 0.000 1.264 16 F CB -0.186 38.772 39.000 -0.071 0.000 1.001 16 F HN -0.104 nan 8.300 nan 0.000 0.479 17 A N -0.188 122.662 122.820 0.051 0.000 1.883 17 A HA -0.288 4.034 4.320 0.004 0.000 0.217 17 A C 2.219 179.725 177.584 -0.129 0.000 1.186 17 A CA 2.016 54.035 52.037 -0.031 0.000 0.624 17 A CB -1.067 17.945 19.000 0.019 0.000 0.822 17 A HN 0.572 nan 8.150 nan 0.000 0.444 18 E N -0.958 119.177 120.200 -0.108 0.000 2.072 18 E HA -0.211 4.141 4.350 0.004 0.000 0.191 18 E C 2.158 178.654 176.600 -0.173 0.000 0.985 18 E CA 1.060 57.392 56.400 -0.112 0.000 0.801 18 E CB -0.107 29.549 29.700 -0.073 0.000 0.750 18 E HN 0.567 nan 8.360 nan 0.000 0.452 19 Q N 0.034 119.684 119.800 -0.251 0.000 2.124 19 Q HA -0.131 4.212 4.340 0.004 0.000 0.202 19 Q C 2.447 178.219 176.000 -0.380 0.000 0.977 19 Q CA 1.711 57.322 55.803 -0.319 0.000 0.850 19 Q CB -0.172 28.326 28.738 -0.401 0.000 0.901 19 Q HN 0.456 nan 8.270 nan 0.000 0.429 20 V N -2.816 116.795 119.914 -0.505 0.000 3.129 20 V HA 0.077 4.200 4.120 0.004 0.000 0.259 20 V C 0.392 176.362 176.094 -0.207 0.000 1.116 20 V CA 0.605 62.670 62.300 -0.391 0.000 1.127 20 V CB 0.016 31.570 31.823 -0.448 0.000 0.742 20 V HN 0.145 nan 8.190 nan 0.000 0.474 31 F N 3.375 123.432 119.950 0.178 0.000 2.480 31 F HA 0.693 5.222 4.527 0.003 0.000 0.329 31 F C 1.074 176.938 175.800 0.106 0.000 1.091 31 F CA -0.604 57.489 58.000 0.155 0.000 0.972 31 F CB 1.787 40.884 39.000 0.162 0.000 1.150 31 F HN 0.185 nan 8.300 nan 0.000 0.467 32 T N -0.376 114.341 114.554 0.273 0.000 2.828 32 T HA 0.247 4.600 4.350 0.004 0.000 0.290 32 T C -1.992 172.799 174.700 0.152 0.000 1.019 32 T CA -1.661 60.539 62.100 0.167 0.000 1.031 32 T CB 1.307 70.247 68.868 0.119 0.000 1.001 32 T HN 0.284 nan 8.240 nan 0.000 0.531 33 P HA -0.012 nan 4.420 nan 0.000 0.215 33 P C 1.823 179.160 177.300 0.062 0.000 1.153 33 P CA 1.479 64.622 63.100 0.072 0.000 0.853 33 P CB -0.557 31.173 31.700 0.050 0.000 0.788 34 G N 0.297 109.135 108.800 0.063 0.000 2.459 34 G HA2 -0.275 3.688 3.960 0.004 0.000 0.217 34 G HA3 -0.275 3.688 3.960 0.004 0.000 0.217 34 G C 1.477 176.416 174.900 0.064 0.000 1.183 34 G CA 0.825 45.956 45.100 0.052 0.000 0.776 34 G HN 0.281 nan 8.290 nan 0.000 0.552 35 E N 0.140 120.405 120.200 0.109 0.000 2.058 35 E HA -0.139 4.214 4.350 0.004 0.000 0.194 35 E C 2.762 179.398 176.600 0.059 0.000 0.997 35 E CA 0.882 57.361 56.400 0.132 0.000 0.801 35 E CB -0.139 29.732 29.700 0.285 0.000 0.746 35 E HN 0.314 nan 8.360 nan 0.000 0.450 36 R N 0.481 121.017 120.500 0.059 0.000 2.081 36 R HA -0.131 4.212 4.340 0.004 0.000 0.235 36 R C 2.475 178.766 176.300 -0.015 0.000 1.131 36 R CA 1.497 57.594 56.100 -0.005 0.000 0.960 36 R CB -0.231 30.087 30.300 0.030 0.000 0.856 36 R HN 0.056 nan 8.270 nan 0.000 0.436 37 R N 0.958 121.459 120.500 0.002 0.000 2.080 37 R HA -0.181 4.161 4.340 0.004 0.000 0.236 37 R C 1.313 177.592 176.300 -0.036 0.000 1.137 37 R CA 2.254 58.346 56.100 -0.014 0.000 0.943 37 R CB -0.248 30.050 30.300 -0.005 0.000 0.846 37 R HN 0.120 nan 8.270 nan 0.000 0.431 38 D N 0.176 120.559 120.400 -0.028 0.000 2.149 38 D HA -0.144 4.498 4.640 0.004 0.000 0.198 38 D C 1.705 177.934 176.300 -0.118 0.000 0.990 38 D CA 1.650 55.617 54.000 -0.054 0.000 0.839 38 D CB -0.275 40.518 40.800 -0.011 0.000 0.948 38 D HN 0.474 nan 8.370 nan 0.000 0.460 39 A N 0.398 123.170 122.820 -0.079 0.000 2.014 39 A HA 0.006 4.328 4.320 0.004 0.000 0.218 39 A C 1.476 179.006 177.584 -0.089 0.000 1.163 39 A CA 1.029 53.020 52.037 -0.077 0.000 0.652 39 A CB -0.163 18.813 19.000 -0.040 0.000 0.808 39 A HN 0.331 nan 8.150 nan 0.000 0.449 46 A N 1.984 124.847 122.820 0.072 0.000 1.972 46 A HA 0.449 4.771 4.320 0.004 0.000 0.219 46 A C 2.382 180.001 177.584 0.058 0.000 1.169 46 A CA 1.718 53.809 52.037 0.091 0.000 0.635 46 A CB -1.202 17.806 19.000 0.014 0.000 0.810 46 A HN 1.218 nan 8.150 nan 0.000 0.446 47 A N 0.198 123.033 122.820 0.025 0.000 1.883 47 A HA -0.227 4.096 4.320 0.004 0.000 0.217 47 A C 2.203 179.780 177.584 -0.011 0.000 1.186 47 A CA 1.994 54.067 52.037 0.061 0.000 0.624 47 A CB -0.606 18.432 19.000 0.064 0.000 0.822 47 A HN 0.604 nan 8.150 nan 0.000 0.444 48 R N -0.966 119.442 120.500 -0.154 0.000 2.133 48 R HA -0.285 4.057 4.340 0.004 0.000 0.245 48 R C 2.021 178.113 176.300 -0.347 0.000 1.137 48 R CA 2.550 58.430 56.100 -0.366 0.000 0.947 48 R CB -0.577 29.290 30.300 -0.722 0.000 0.865 48 R HN 0.740 nan 8.270 nan 0.000 0.437 49 H N -0.335 118.679 119.070 -0.093 0.000 2.363 49 H HA -0.008 4.552 4.556 0.006 0.000 0.301 49 H C 2.074 177.400 175.328 -0.003 0.000 1.074 49 H CA 1.655 57.704 56.048 0.002 0.000 1.354 49 H CB -0.027 29.721 29.762 -0.024 0.000 1.397 49 H HN 0.154 nan 8.280 nan 0.000 0.516 50 L N 0.064 121.290 121.223 0.004 0.000 2.046 50 L HA -0.158 4.184 4.340 0.004 0.000 0.208 50 L C 2.735 179.520 176.870 -0.142 0.000 1.077 50 L CA 0.822 55.577 54.840 -0.142 0.000 0.747 50 L CB -0.475 41.454 42.059 -0.216 0.000 0.896 50 L HN 0.359 nan 8.230 nan 0.000 0.432 51 A N 0.101 122.698 122.820 -0.371 0.000 1.908 51 A HA -0.215 4.108 4.320 0.004 0.000 0.218 51 A C 2.501 179.975 177.584 -0.183 0.000 1.181 51 A CA 1.907 53.539 52.037 -0.674 0.000 0.627 51 A CB -0.724 18.053 19.000 -0.373 0.000 0.818 51 A HN 0.415 nan 8.150 nan 0.000 0.445 52 A N -0.550 122.268 122.820 -0.003 0.000 1.969 52 A HA -0.093 4.229 4.320 0.004 0.000 0.218 52 A C 2.210 179.858 177.584 0.106 0.000 1.169 52 A CA 1.433 53.514 52.037 0.072 0.000 0.635 52 A CB -0.374 18.704 19.000 0.131 0.000 0.810 52 A HN 0.547 nan 8.150 nan 0.000 0.445 53 R N -1.580 119.030 120.500 0.182 0.000 2.092 53 R HA -0.124 4.218 4.340 0.004 0.000 0.231 53 R C 2.120 178.600 176.300 0.299 0.000 1.119 53 R CA 1.308 57.573 56.100 0.275 0.000 0.970 53 R CB -0.346 30.206 30.300 0.420 0.000 0.864 53 R HN 0.833 nan 8.270 nan 0.000 0.440 54 W N 1.422 122.815 121.300 0.156 0.000 2.335 54 W HA -0.221 4.442 4.660 0.004 0.000 0.311 54 W C 1.937 178.466 176.519 0.018 0.000 1.213 54 W CA 1.802 59.172 57.345 0.042 0.000 1.274 54 W CB -0.252 29.139 29.460 -0.114 0.000 1.148 54 W HN 0.176 nan 8.180 nan 0.000 0.498 55 A N 0.885 123.754 122.820 0.081 0.000 1.908 55 A HA -0.137 4.186 4.320 0.004 0.000 0.218 55 A C 2.149 179.702 177.584 -0.051 0.000 1.181 55 A CA 2.845 54.886 52.037 0.007 0.000 0.627 55 A CB -1.316 17.709 19.000 0.041 0.000 0.818 55 A HN 0.339 nan 8.150 nan 0.000 0.445 56 A N -0.207 122.601 122.820 -0.019 0.000 1.873 56 A HA -0.144 4.178 4.320 0.004 0.000 0.215 56 A C 2.096 179.637 177.584 -0.071 0.000 1.186 56 A CA 1.817 53.841 52.037 -0.022 0.000 0.616 56 A CB -0.438 18.573 19.000 0.018 0.000 0.823 56 A HN 0.551 nan 8.150 nan 0.000 0.442 57 K N -0.175 120.154 120.400 -0.118 0.000 2.032 57 K HA -0.149 4.174 4.320 0.004 0.000 0.209 57 K C 1.970 178.425 176.600 -0.242 0.000 1.048 57 K CA 1.502 57.677 56.287 -0.186 0.000 0.927 57 K CB -0.169 32.204 32.500 -0.212 0.000 0.712 57 K HN 0.436 nan 8.250 nan 0.000 0.441 58 E N 0.582 120.592 120.200 -0.317 0.000 2.110 58 E HA -0.184 4.168 4.350 0.004 0.000 0.193 58 E C 2.117 178.652 176.600 -0.107 0.000 0.988 58 E CA 1.254 57.516 56.400 -0.230 0.000 0.804 58 E CB -0.195 29.357 29.700 -0.247 0.000 0.745 58 E HN 0.351 nan 8.360 nan 0.000 0.458 59 A N 1.123 123.896 122.820 -0.078 0.000 1.902 59 A HA -0.125 4.198 4.320 0.004 0.000 0.217 59 A C 2.628 180.201 177.584 -0.018 0.000 1.181 59 A CA 1.324 53.343 52.037 -0.030 0.000 0.623 59 A CB -0.650 18.340 19.000 -0.015 0.000 0.818 59 A HN 0.124 nan 8.150 nan 0.000 0.443 60 V N 0.206 120.097 119.914 -0.037 0.000 2.295 60 V HA -0.273 3.850 4.120 0.004 0.000 0.246 60 V C 2.428 178.531 176.094 0.016 0.000 1.049 60 V CA 2.071 64.362 62.300 -0.016 0.000 1.024 60 V CB -0.690 31.103 31.823 -0.050 0.000 0.648 60 V HN 0.577 nan 8.190 nan 0.000 0.447 61 I N -0.464 120.085 120.570 -0.035 0.000 2.163 61 I HA -0.287 3.885 4.170 0.004 0.000 0.243 61 I C 2.566 178.709 176.117 0.043 0.000 1.085 61 I CA 1.737 63.039 61.300 0.002 0.000 1.347 61 I CB -0.429 37.507 38.000 -0.108 0.000 1.044 61 I HN 0.253 nan 8.210 nan 0.000 0.408 62 K N 0.669 121.075 120.400 0.010 0.000 2.057 62 K HA -0.132 4.191 4.320 0.004 0.000 0.207 62 K C 2.278 178.895 176.600 0.028 0.000 1.049 62 K CA 1.440 57.734 56.287 0.012 0.000 0.931 62 K CB -0.243 32.262 32.500 0.008 0.000 0.714 62 K HN 0.324 nan 8.250 nan 0.000 0.440 63 A N 0.650 123.501 122.820 0.052 0.000 1.902 63 A HA -0.193 4.129 4.320 0.004 0.000 0.217 63 A C 1.903 179.557 177.584 0.116 0.000 1.181 63 A CA 1.296 53.376 52.037 0.072 0.000 0.623 63 A CB -0.743 18.304 19.000 0.078 0.000 0.818 63 A HN 0.561 nan 8.150 nan 0.000 0.443 64 W N 0.442 121.723 121.300 -0.033 0.000 2.413 64 W HA -0.071 4.591 4.660 0.003 0.000 0.315 64 W C 2.727 179.227 176.519 -0.031 0.000 1.186 64 W CA 1.584 58.909 57.345 -0.033 0.000 1.326 64 W CB -0.717 28.710 29.460 -0.054 0.000 1.153 64 W HN 0.251 nan 8.180 nan 0.000 0.489 65 S N -0.040 115.549 115.700 -0.185 0.000 2.370 65 S HA -0.134 4.338 4.470 0.004 0.000 0.226 65 S C 2.113 176.556 174.600 -0.262 0.000 1.033 65 S CA 1.888 59.860 58.200 -0.380 0.000 1.011 65 S CB -1.202 61.895 63.200 -0.173 0.000 0.852 65 S HN 0.398 nan 8.310 nan 0.000 0.457 66 G N 0.743 109.474 108.800 -0.115 0.000 2.475 66 G HA2 -0.244 3.719 3.960 0.004 0.000 0.220 66 G HA3 -0.244 3.719 3.960 0.004 0.000 0.220 66 G C 1.605 176.475 174.900 -0.050 0.000 1.125 66 G CA 1.445 46.521 45.100 -0.041 0.000 0.755 66 G HN 0.770 nan 8.290 nan 0.000 0.565 67 S N -0.265 115.362 115.700 -0.122 0.000 2.555 67 S HA 0.097 4.569 4.470 0.004 0.000 0.230 67 S C 1.579 176.092 174.600 -0.144 0.000 0.978 67 S CA 0.130 58.267 58.200 -0.106 0.000 0.934 67 S CB -0.001 63.153 63.200 -0.076 0.000 0.766 67 S HN 0.431 nan 8.310 nan 0.000 0.533 68 R N 0.388 120.752 120.500 -0.228 0.000 2.791 68 R HA 0.318 4.660 4.340 0.004 0.000 0.357 68 R C -0.808 175.430 176.300 -0.103 0.000 1.173 68 R CA -0.577 55.386 56.100 -0.228 0.000 1.060 68 R CB -0.221 29.800 30.300 -0.465 0.000 1.406 68 R HN 0.390 nan 8.270 nan 0.000 0.580 69 F N 1.915 121.775 119.950 -0.149 0.000 2.623 69 F HA -0.095 4.434 4.527 0.003 0.000 0.386 69 F C 1.259 177.006 175.800 -0.088 0.000 1.068 69 F CA 1.433 59.370 58.000 -0.104 0.000 1.265 69 F CB 0.488 39.443 39.000 -0.077 0.000 1.026 69 F HN 0.516 nan 8.300 nan 0.000 0.568 70 A N 2.988 125.481 122.820 -0.546 0.000 3.153 70 A HA -0.281 4.042 4.320 0.004 0.000 0.265 70 A C 0.397 177.869 177.584 -0.187 0.000 1.212 70 A CA 1.316 53.133 52.037 -0.367 0.000 1.018 70 A CB -2.349 16.537 19.000 -0.190 0.000 1.130 70 A HN 0.775 nan 8.150 nan 0.000 0.873 71 Q N -0.881 118.816 119.800 -0.171 0.000 2.266 71 Q HA 0.522 4.864 4.340 0.004 0.000 0.261 71 Q C 0.286 176.199 176.000 -0.145 0.000 0.985 71 Q CA -0.889 54.835 55.803 -0.131 0.000 0.873 71 Q CB 1.338 30.005 28.738 -0.119 0.000 1.306 71 Q HN 0.479 nan 8.270 nan 0.000 0.447 72 R N 2.234 122.671 120.500 -0.105 0.000 2.522 72 R HA 0.092 4.435 4.340 0.004 0.000 0.284 72 R C -2.145 174.086 176.300 -0.115 0.000 1.032 72 R CA -1.075 54.969 56.100 -0.094 0.000 1.049 72 R CB 0.116 30.383 30.300 -0.056 0.000 0.956 72 R HN 0.358 nan 8.270 nan 0.000 0.422 73 P HA -0.044 nan 4.420 nan 0.000 0.268 73 P C -0.603 176.636 177.300 -0.101 0.000 1.208 73 P CA 0.296 63.312 63.100 -0.141 0.000 0.777 73 P CB 0.628 32.270 31.700 -0.097 0.000 0.875 80 H N 1.580 120.599 119.070 -0.085 0.000 2.387 80 H HA -0.078 4.481 4.556 0.005 0.000 0.299 80 H C 1.914 177.169 175.328 -0.123 0.000 1.090 80 H CA 1.818 57.773 56.048 -0.155 0.000 1.332 80 H CB -0.111 29.548 29.762 -0.172 0.000 1.386 80 H HN 0.339 nan 8.280 nan 0.000 0.516 81 R N 0.815 121.339 120.500 0.041 0.000 2.152 81 R HA -0.104 4.238 4.340 0.004 0.000 0.232 81 R C 0.978 177.280 176.300 0.004 0.000 1.117 81 R CA 1.128 57.242 56.100 0.023 0.000 0.981 81 R CB 0.175 30.500 30.300 0.043 0.000 0.870 81 R HN 0.259 nan 8.270 nan 0.000 0.451 82 D N -0.002 120.384 120.400 -0.025 0.000 2.349 82 D HA 0.002 4.644 4.640 0.004 0.000 0.224 82 D C 0.023 176.288 176.300 -0.059 0.000 1.029 82 D CA 0.550 54.527 54.000 -0.039 0.000 0.879 82 D CB 0.343 41.112 40.800 -0.051 0.000 0.906 82 D HN 0.162 nan 8.370 nan 0.000 0.528 83 I N 1.754 122.284 120.570 -0.068 0.000 2.412 83 I HA 0.197 4.370 4.170 0.004 0.000 0.279 83 I C 0.265 176.367 176.117 -0.025 0.000 1.063 83 I CA -0.306 60.951 61.300 -0.071 0.000 1.193 83 I CB 0.840 38.769 38.000 -0.118 0.000 1.370 83 I HN -0.190 nan 8.210 nan 0.000 0.479 84 E N 5.388 125.586 120.200 -0.003 0.000 2.156 84 E HA 0.401 4.753 4.350 0.004 0.000 0.279 84 E C -1.119 175.507 176.600 0.043 0.000 0.965 84 E CA -0.586 55.836 56.400 0.037 0.000 0.789 84 E CB 2.117 31.841 29.700 0.040 0.000 1.098 84 E HN 0.291 nan 8.360 nan 0.000 0.397 85 V N 5.533 125.494 119.914 0.078 0.000 2.389 85 V HA 0.122 4.244 4.120 0.004 0.000 0.264 85 V C 0.032 176.172 176.094 0.076 0.000 1.049 85 V CA -0.450 61.895 62.300 0.076 0.000 0.932 85 V CB 0.950 32.835 31.823 0.103 0.000 1.011 85 V HN 0.470 nan 8.190 nan 0.000 0.475 86 V N 4.962 124.910 119.914 0.056 0.000 2.539 86 V HA 0.552 4.675 4.120 0.004 0.000 0.292 86 V C 0.520 176.648 176.094 0.057 0.000 1.045 86 V CA -0.360 61.972 62.300 0.052 0.000 0.945 86 V CB 2.004 33.850 31.823 0.039 0.000 0.993 86 V HN 0.984 nan 8.190 nan 0.000 0.464 87 T N -0.058 114.530 114.554 0.056 0.000 2.856 87 T HA 0.601 4.953 4.350 0.004 0.000 0.283 87 T C -0.515 174.223 174.700 0.064 0.000 1.008 87 T CA -0.880 61.258 62.100 0.064 0.000 0.997 87 T CB 1.808 70.711 68.868 0.058 0.000 0.992 87 T HN 0.735 nan 8.240 nan 0.000 0.454 88 D N 2.216 122.679 120.400 0.104 0.000 2.478 88 D HA 0.201 4.844 4.640 0.004 0.000 0.274 88 D C 1.392 177.721 176.300 0.049 0.000 1.234 88 D CA -0.985 53.092 54.000 0.128 0.000 1.069 88 D CB 0.320 41.277 40.800 0.262 0.000 1.113 88 D HN 0.518 nan 8.370 nan 0.000 0.571 89 M N -1.290 118.256 119.600 -0.090 0.000 2.460 89 M HA 0.006 4.489 4.480 0.004 0.000 0.263 89 M C 0.702 176.697 176.300 -0.509 0.000 1.071 89 M CA 0.871 55.904 55.300 -0.445 0.000 1.096 89 M CB -0.020 32.060 32.600 -0.867 0.000 1.408 89 M HN 0.412 nan 8.290 nan 0.000 0.463 90 W N -0.123 121.182 121.300 0.008 0.000 3.278 90 W HA 0.331 4.993 4.660 0.003 0.000 0.308 90 W C 1.135 177.662 176.519 0.015 0.000 1.253 90 W CA 0.556 57.907 57.345 0.011 0.000 1.759 90 W CB -0.018 29.449 29.460 0.011 0.000 1.093 90 W HN 0.482 nan 8.180 nan 0.000 0.648 91 G N 1.735 110.636 108.800 0.169 0.000 2.143 91 G HA2 -0.313 3.649 3.960 0.004 0.000 0.249 91 G HA3 -0.313 3.649 3.960 0.004 0.000 0.249 91 G C 0.367 175.344 174.900 0.130 0.000 0.981 91 G CA -0.389 44.782 45.100 0.118 0.000 0.665 91 G HN 0.227 nan 8.290 nan 0.000 0.528 92 R N 1.228 121.824 120.500 0.161 0.000 2.489 92 R HA 0.366 4.708 4.340 0.004 0.000 0.287 92 R C -2.179 174.176 176.300 0.093 0.000 1.053 92 R CA -0.935 55.234 56.100 0.116 0.000 1.036 92 R CB 0.631 30.999 30.300 0.115 0.000 0.966 92 R HN 0.232 nan 8.270 nan 0.000 0.432 93 P HA 0.244 nan 4.420 nan 0.000 0.288 93 P C -1.096 176.235 177.300 0.051 0.000 1.267 93 P CA -0.483 62.655 63.100 0.062 0.000 0.815 93 P CB 1.406 33.139 31.700 0.055 0.000 0.989 94 R N 1.866 122.392 120.500 0.043 0.000 2.584 94 R HA 0.437 4.779 4.340 0.004 0.000 0.276 94 R C -1.462 174.846 176.300 0.014 0.000 1.046 94 R CA -0.801 55.314 56.100 0.024 0.000 0.906 94 R CB 2.047 32.361 30.300 0.024 0.000 1.215 94 R HN 0.215 nan 8.270 nan 0.000 0.449 95 V N 4.492 124.401 119.914 -0.008 0.000 2.498 95 V HA 0.405 4.527 4.120 0.004 0.000 0.279 95 V C 0.247 176.326 176.094 -0.025 0.000 1.048 95 V CA -0.258 62.033 62.300 -0.016 0.000 0.967 95 V CB 1.307 33.111 31.823 -0.032 0.000 0.988 95 V HN 0.620 nan 8.190 nan 0.000 0.473 96 R N 5.182 125.672 120.500 -0.017 0.000 2.480 96 R HA 0.607 4.949 4.340 0.004 0.000 0.306 96 R C -1.484 174.796 176.300 -0.033 0.000 0.958 96 R CA -0.678 55.408 56.100 -0.023 0.000 0.861 96 R CB 1.200 31.497 30.300 -0.006 0.000 1.171 96 R HN 0.686 nan 8.270 nan 0.000 0.445 97 L N 3.539 124.732 121.223 -0.049 0.000 2.343 97 L HA 0.531 4.874 4.340 0.004 0.000 0.275 97 L C 0.456 177.297 176.870 -0.049 0.000 1.056 97 L CA -0.656 54.146 54.840 -0.063 0.000 0.804 97 L CB 1.850 43.853 42.059 -0.093 0.000 1.203 97 L HN 0.825 nan 8.230 nan 0.000 0.440 98 T N -1.503 113.024 114.554 -0.046 0.000 2.831 98 T HA 0.827 5.179 4.350 0.004 0.000 0.287 98 T C 0.262 174.940 174.700 -0.036 0.000 1.070 98 T CA -0.128 61.951 62.100 -0.034 0.000 1.010 98 T CB 1.708 70.565 68.868 -0.017 0.000 1.264 98 T HN 1.034 nan 8.240 nan 0.000 0.532 99 G N 0.493 109.278 108.800 -0.025 0.000 2.569 99 G HA2 0.098 4.061 3.960 0.004 0.000 0.259 99 G HA3 0.098 4.061 3.960 0.004 0.000 0.259 99 G C 1.060 175.954 174.900 -0.010 0.000 1.263 99 G CA 0.666 45.757 45.100 -0.014 0.000 0.928 99 G HN 1.727 nan 8.290 nan 0.000 0.572 100 A N -0.863 121.975 122.820 0.030 0.000 1.897 100 A HA 0.203 4.525 4.320 0.004 0.000 0.215 100 A C 2.571 180.283 177.584 0.212 0.000 1.181 100 A CA 3.198 55.304 52.037 0.115 0.000 0.620 100 A CB -0.588 18.550 19.000 0.230 0.000 0.821 100 A HN 1.711 nan 8.150 nan 0.000 0.443 101 I N -1.303 119.307 120.570 0.068 0.000 2.454 101 I HA -0.063 4.110 4.170 0.004 0.000 0.254 101 I C 2.274 178.313 176.117 -0.130 0.000 1.156 101 I CA 1.307 62.552 61.300 -0.092 0.000 1.433 101 I CB -0.975 36.869 38.000 -0.260 0.000 1.082 101 I HN 0.139 nan 8.210 nan 0.000 0.432 102 A N 0.783 123.547 122.820 -0.092 0.000 1.969 102 A HA -0.147 4.175 4.320 0.004 0.000 0.218 102 A C 2.269 179.783 177.584 -0.116 0.000 1.169 102 A CA 1.601 53.575 52.037 -0.105 0.000 0.635 102 A CB -0.642 18.312 19.000 -0.077 0.000 0.810 102 A HN 0.599 nan 8.150 nan 0.000 0.445 103 E N -1.054 119.068 120.200 -0.130 0.000 2.015 103 E HA -0.198 4.154 4.350 0.004 0.000 0.191 103 E C 1.841 178.298 176.600 -0.237 0.000 0.991 103 E CA 1.518 57.792 56.400 -0.210 0.000 0.802 103 E CB -0.396 29.109 29.700 -0.324 0.000 0.759 103 E HN 0.788 nan 8.360 nan 0.000 0.447 104 Y N 0.613 120.789 120.300 -0.206 0.000 2.207 104 Y HA -0.139 4.413 4.550 0.005 0.000 0.287 104 Y C 1.918 177.656 175.900 -0.270 0.000 1.156 104 Y CA 0.842 58.798 58.100 -0.239 0.000 1.182 104 Y CB -0.076 38.100 38.460 -0.472 0.000 0.979 104 Y HN -0.012 nan 8.280 nan 0.000 0.521 105 L N -0.552 120.546 121.223 -0.209 0.000 2.848 105 L HA 0.295 4.637 4.340 0.004 0.000 0.240 105 L C 1.990 178.793 176.870 -0.112 0.000 1.232 105 L CA -0.092 54.627 54.840 -0.202 0.000 1.031 105 L CB -0.345 41.524 42.059 -0.317 0.000 1.338 105 L HN 0.148 nan 8.230 nan 0.000 0.509 106 A N 0.286 123.053 122.820 -0.089 0.000 1.915 106 A HA -0.252 4.071 4.320 0.004 0.000 0.220 106 A C 1.652 179.208 177.584 -0.047 0.000 1.198 106 A CA 2.230 54.226 52.037 -0.069 0.000 0.647 106 A CB -0.223 18.738 19.000 -0.066 0.000 0.825 106 A HN 0.400 nan 8.150 nan 0.000 0.456 107 D N -1.252 119.131 120.400 -0.028 0.000 2.349 107 D HA 0.232 4.875 4.640 0.004 0.000 0.214 107 D C -0.171 176.121 176.300 -0.012 0.000 1.063 107 D CA 0.065 54.056 54.000 -0.015 0.000 0.847 107 D CB 0.331 41.131 40.800 0.000 0.000 0.933 107 D HN 0.157 nan 8.370 nan 0.000 0.513 108 V N 1.243 121.143 119.914 -0.023 0.000 2.465 108 V HA 0.195 4.317 4.120 0.004 0.000 0.279 108 V C 0.670 176.734 176.094 -0.050 0.000 1.045 108 V CA -0.262 62.028 62.300 -0.017 0.000 0.938 108 V CB 1.672 33.490 31.823 -0.008 0.000 0.986 108 V HN -0.059 nan 8.190 nan 0.000 0.467 109 T N 6.703 121.224 114.554 -0.054 0.000 2.806 109 T HA 0.575 4.927 4.350 0.004 0.000 0.290 109 T C -0.119 174.456 174.700 -0.208 0.000 0.966 109 T CA -0.000 62.014 62.100 -0.143 0.000 1.060 109 T CB 0.503 69.289 68.868 -0.136 0.000 0.927 109 T HN 0.376 nan 8.240 nan 0.000 0.485 110 I N 3.456 123.866 120.570 -0.266 0.000 2.378 110 I HA 0.339 4.512 4.170 0.004 0.000 0.291 110 I C -0.310 175.606 176.117 -0.334 0.000 0.992 110 I CA -0.828 60.349 61.300 -0.205 0.000 1.154 110 I CB 1.167 39.103 38.000 -0.107 0.000 1.315 110 I HN 0.665 nan 8.210 nan 0.000 0.448 111 H N 4.621 123.693 119.070 0.003 0.000 2.466 111 H HA 0.639 5.197 4.556 0.004 0.000 0.338 111 H C -0.532 174.797 175.328 0.001 0.000 1.091 111 H CA -0.663 55.386 56.048 0.002 0.000 1.207 111 H CB 1.900 31.663 29.762 0.002 0.000 1.466 111 H HN 0.378 nan 8.280 nan 0.000 0.493 112 V N 0.080 120.056 119.914 0.102 0.000 3.102 112 V HA 0.846 4.969 4.120 0.004 0.000 0.312 112 V C -0.380 175.742 176.094 0.047 0.000 1.135 112 V CA -0.721 61.613 62.300 0.057 0.000 1.022 112 V CB 2.183 34.024 31.823 0.029 0.000 1.056 112 V HN 0.693 nan 8.190 nan 0.000 0.436 113 S N 1.495 117.211 115.700 0.026 0.000 2.536 113 S HA 0.870 5.342 4.470 0.004 0.000 0.271 113 S C -1.711 172.884 174.600 -0.008 0.000 1.134 113 S CA -0.455 57.751 58.200 0.010 0.000 0.897 113 S CB 1.500 64.704 63.200 0.006 0.000 1.094 113 S HN 0.854 nan 8.310 nan 0.000 0.473 114 L N 2.279 123.485 121.223 -0.029 0.000 2.341 114 L HA 0.854 5.196 4.340 0.004 0.000 0.267 114 L C 0.145 176.928 176.870 -0.145 0.000 1.009 114 L CA -0.191 54.609 54.840 -0.067 0.000 0.819 114 L CB 2.107 44.134 42.059 -0.053 0.000 1.323 114 L HN 0.767 nan 8.230 nan 0.000 0.425 115 T N 0.184 114.620 114.554 -0.197 0.000 2.889 115 T HA 0.746 5.098 4.350 0.004 0.000 0.315 115 T C -1.948 172.578 174.700 -0.290 0.000 1.291 115 T CA -0.592 61.344 62.100 -0.273 0.000 1.028 115 T CB 0.650 69.449 68.868 -0.114 0.000 1.235 115 T HN 0.757 nan 8.240 nan 0.000 0.491 116 H N 0.733 119.792 119.070 -0.018 0.000 2.966 116 H HA 0.783 5.341 4.556 0.003 0.000 0.347 116 H C -1.131 174.178 175.328 -0.032 0.000 1.048 116 H CA -0.908 55.114 56.048 -0.042 0.000 1.295 116 H CB 1.256 30.959 29.762 -0.098 0.000 1.744 116 H HN 0.520 nan 8.280 nan 0.000 0.513 117 E N 2.515 122.780 120.200 0.109 0.000 2.260 117 E HA 0.495 4.847 4.350 0.004 0.000 0.266 117 E C 0.863 177.488 176.600 0.042 0.000 0.887 117 E CA 0.250 56.691 56.400 0.068 0.000 0.777 117 E CB 1.066 30.792 29.700 0.043 0.000 1.205 117 E HN 1.054 nan 8.360 nan 0.000 0.414 118 G N 4.807 113.623 108.800 0.027 0.000 2.622 118 G HA2 -0.407 3.556 3.960 0.004 0.000 0.307 118 G HA3 -0.407 3.556 3.960 0.004 0.000 0.307 118 G C 0.578 175.483 174.900 0.009 0.000 1.226 118 G CA 0.652 45.759 45.100 0.013 0.000 0.997 118 G HN 0.782 nan 8.290 nan 0.000 0.551 119 D N 0.394 120.802 120.400 0.013 0.000 2.336 119 D HA 0.294 4.936 4.640 0.004 0.000 0.229 119 D C 0.884 177.199 176.300 0.025 0.000 1.061 119 D CA 1.223 55.232 54.000 0.015 0.000 0.875 119 D CB -0.041 40.769 40.800 0.017 0.000 0.904 119 D HN 0.493 nan 8.370 nan 0.000 0.525 120 T N 0.246 114.819 114.554 0.031 0.000 2.841 120 T HA 0.706 5.059 4.350 0.004 0.000 0.285 120 T C -0.576 174.153 174.700 0.048 0.000 0.991 120 T CA -0.717 61.405 62.100 0.037 0.000 0.966 120 T CB 1.795 70.683 68.868 0.034 0.000 0.962 120 T HN 0.234 nan 8.240 nan 0.000 0.438 121 A N 2.277 125.124 122.820 0.044 0.000 2.320 121 A HA 1.004 5.327 4.320 0.004 0.000 0.334 121 A C -0.248 177.353 177.584 0.029 0.000 1.147 121 A CA -0.693 51.373 52.037 0.049 0.000 0.820 121 A CB 0.987 20.011 19.000 0.039 0.000 1.218 121 A HN 1.141 nan 8.150 nan 0.000 0.482 122 A N -0.239 122.586 122.820 0.008 0.000 2.566 122 A HA 0.971 5.293 4.320 0.004 0.000 0.292 122 A C -0.490 177.090 177.584 -0.006 0.000 1.112 122 A CA -0.049 51.993 52.037 0.008 0.000 0.707 122 A CB 1.366 20.370 19.000 0.006 0.000 1.302 122 A HN 2.578 nan 8.150 nan 0.000 0.409 123 A N -0.523 122.298 122.820 0.002 0.000 2.594 123 A HA 0.795 5.118 4.320 0.004 0.000 0.295 123 A C -1.488 176.097 177.584 0.002 0.000 1.071 123 A CA -0.214 51.821 52.037 -0.003 0.000 0.685 123 A CB 1.316 20.317 19.000 0.000 0.000 1.285 123 A HN 2.215 nan 8.150 nan 0.000 0.405 124 V N 0.198 120.115 119.914 0.004 0.000 2.876 124 V HA 0.918 5.041 4.120 0.004 0.000 0.312 124 V C -0.364 175.741 176.094 0.020 0.000 1.085 124 V CA 0.188 62.494 62.300 0.010 0.000 0.945 124 V CB 1.778 33.606 31.823 0.009 0.000 1.017 124 V HN 2.170 nan 8.190 nan 0.000 0.428 125 A N 6.457 129.293 122.820 0.025 0.000 2.449 125 A HA 0.917 5.240 4.320 0.004 0.000 0.302 125 A C -1.299 176.318 177.584 0.056 0.000 1.048 125 A CA -0.610 51.451 52.037 0.041 0.000 0.708 125 A CB 1.543 20.558 19.000 0.025 0.000 1.274 125 A HN 0.819 nan 8.150 nan 0.000 0.410 126 I N 2.046 122.671 120.570 0.092 0.000 2.466 126 I HA 0.343 4.515 4.170 0.004 0.000 0.289 126 I C -1.326 174.878 176.117 0.144 0.000 1.026 126 I CA -0.673 60.691 61.300 0.107 0.000 1.078 126 I CB 1.850 39.910 38.000 0.101 0.000 1.249 126 I HN 0.390 nan 8.210 nan 0.000 0.429 127 L N 5.943 127.233 121.223 0.111 0.000 2.309 127 L HA 0.505 4.848 4.340 0.004 0.000 0.282 127 L C -0.055 176.882 176.870 0.111 0.000 1.036 127 L CA -0.147 54.754 54.840 0.100 0.000 0.806 127 L CB 1.274 43.398 42.059 0.108 0.000 1.220 127 L HN 0.584 nan 8.230 nan 0.000 0.429 128 E N 2.402 122.664 120.200 0.104 0.000 2.275 128 E HA 0.800 5.152 4.350 0.004 0.000 0.270 128 E C -1.578 175.064 176.600 0.070 0.000 0.882 128 E CA -0.600 55.863 56.400 0.104 0.000 0.758 128 E CB 2.013 31.817 29.700 0.174 0.000 1.195 128 E HN 0.697 nan 8.360 nan 0.000 0.419 129 A N 4.100 126.958 122.820 0.063 0.000 2.548 129 A HA 0.904 5.227 4.320 0.004 0.000 0.262 129 A C -2.546 175.063 177.584 0.041 0.000 1.271 129 A CA -1.033 51.033 52.037 0.049 0.000 0.839 129 A CB 0.852 19.887 19.000 0.059 0.000 1.381 129 A HN 0.595 nan 8.150 nan 0.000 0.468 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.116 63.100 0.026 0.000 0.800 130 P CB 0.000 31.712 31.700 0.020 0.000 0.726