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 1j2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 2.155 122.531 120.400 -0.040 0.000 2.379 2 K HA 0.449 4.769 4.320 0.000 0.000 0.284 2 K C -0.532 176.133 176.600 0.110 0.000 1.044 2 K CA 0.239 56.519 56.287 -0.012 0.000 0.974 2 K CB 0.620 33.023 32.500 -0.163 0.000 0.962 2 K HN 0.439 nan 8.250 nan 0.000 0.474 3 I N 4.768 125.380 120.570 0.070 0.000 2.354 3 I HA 0.202 4.372 4.170 0.000 0.000 0.286 3 I C -0.159 175.966 176.117 0.013 0.000 1.007 3 I CA -0.681 60.649 61.300 0.050 0.000 1.167 3 I CB 0.880 38.883 38.000 0.005 0.000 1.320 3 I HN 0.511 nan 8.210 nan 0.000 0.458 4 L N 7.180 128.404 121.223 0.001 0.000 2.367 4 L HA 0.351 4.691 4.340 0.000 0.000 0.275 4 L C -0.542 176.278 176.870 -0.084 0.000 1.129 4 L CA -0.299 54.467 54.840 -0.124 0.000 0.839 4 L CB 1.228 43.037 42.059 -0.416 0.000 1.133 4 L HN 0.252 nan 8.230 nan 0.000 0.453 5 V N 6.979 126.848 119.914 -0.075 0.000 2.326 5 V HA 0.363 4.483 4.120 0.000 0.000 0.281 5 V C 0.104 176.311 176.094 0.189 0.000 1.015 5 V CA -0.346 61.987 62.300 0.056 0.000 0.823 5 V CB 1.363 33.189 31.823 0.005 0.000 1.009 5 V HN 0.522 nan 8.190 nan 0.000 0.436 6 I N 5.046 125.740 120.570 0.206 0.000 2.339 6 I HA 0.420 4.590 4.170 0.000 0.000 0.290 6 I C -0.243 176.037 176.117 0.271 0.000 0.994 6 I CA -0.490 60.978 61.300 0.281 0.000 1.191 6 I CB 1.522 39.660 38.000 0.230 0.000 1.343 6 I HN 0.458 nan 8.210 nan 0.000 0.458 7 Q N 5.118 125.078 119.800 0.267 0.000 2.271 7 Q HA 0.431 4.771 4.340 0.000 0.000 0.258 7 Q C 0.308 176.386 176.000 0.129 0.000 0.936 7 Q CA -0.412 55.514 55.803 0.204 0.000 0.909 7 Q CB 2.222 31.069 28.738 0.182 0.000 1.253 7 Q HN 0.823 nan 8.270 nan 0.000 0.440 8 G N 3.076 111.934 108.800 0.096 0.000 2.570 8 G HA2 0.256 4.216 3.960 0.000 0.000 0.276 8 G HA3 0.256 4.216 3.960 0.000 0.000 0.276 8 G C -1.925 172.935 174.900 -0.067 0.000 1.346 8 G CA -0.894 44.228 45.100 0.036 0.000 1.034 8 G HN 0.336 nan 8.290 nan 0.000 0.512 9 P HA -0.223 nan 4.420 nan 0.000 0.229 9 P C 1.052 178.258 177.300 -0.157 0.000 1.054 9 P CA 1.010 63.955 63.100 -0.258 0.000 1.010 9 P CB 0.063 31.445 31.700 -0.530 0.000 0.624 10 N N -0.255 118.342 118.700 -0.170 0.000 2.831 10 N HA -0.130 4.610 4.740 0.000 0.000 0.203 10 N C 1.287 176.700 175.510 -0.162 0.000 1.419 10 N CA 0.563 53.521 53.050 -0.153 0.000 0.977 10 N CB -0.681 37.712 38.487 -0.157 0.000 1.109 10 N HN 0.272 nan 8.380 nan 0.000 0.450 11 L N 0.399 121.547 121.223 -0.125 0.000 2.376 11 L HA -0.117 4.223 4.340 0.000 0.000 0.219 11 L C 1.986 178.777 176.870 -0.131 0.000 1.133 11 L CA 0.725 55.500 54.840 -0.109 0.000 0.816 11 L CB -0.330 41.710 42.059 -0.031 0.000 0.933 11 L HN 0.389 nan 8.230 nan 0.000 0.449 12 N N -0.877 117.747 118.700 -0.126 0.000 2.354 12 N HA -0.129 4.611 4.740 0.000 0.000 0.179 12 N C 1.577 177.010 175.510 -0.128 0.000 1.021 12 N CA 0.384 53.356 53.050 -0.129 0.000 0.887 12 N CB -0.019 38.403 38.487 -0.108 0.000 0.974 12 N HN 0.178 nan 8.380 nan 0.000 0.437 13 M N 1.238 120.752 119.600 -0.143 0.000 2.633 13 M HA 0.223 4.703 4.480 0.000 0.000 0.226 13 M C -0.032 176.219 176.300 -0.081 0.000 1.137 13 M CA -0.112 55.102 55.300 -0.143 0.000 1.020 13 M CB -0.835 31.650 32.600 -0.192 0.000 1.675 13 M HN 0.219 nan 8.290 nan 0.000 0.500 14 L N 0.399 121.552 121.223 -0.117 0.000 2.540 14 L HA 0.129 4.469 4.340 0.000 0.000 0.276 14 L C 1.389 178.253 176.870 -0.011 0.000 1.212 14 L CA 0.693 55.464 54.840 -0.115 0.000 0.893 14 L CB 0.140 42.135 42.059 -0.107 0.000 1.138 14 L HN 0.657 nan 8.230 nan 0.000 0.491 15 G N 1.589 110.391 108.800 0.002 0.000 2.428 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.199 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.199 15 G C 0.663 175.524 174.900 -0.065 0.000 1.005 15 G CA -0.016 45.080 45.100 -0.006 0.000 0.671 15 G HN 0.704 nan 8.290 nan 0.000 0.485 16 H N 0.617 119.645 119.070 -0.070 0.000 2.654 16 H HA 0.422 4.978 4.556 0.000 0.000 0.264 16 H C 1.778 177.071 175.328 -0.058 0.000 0.954 16 H CA 0.281 56.296 56.048 -0.056 0.000 1.199 16 H CB 0.323 30.048 29.762 -0.062 0.000 1.446 16 H HN 0.351 nan 8.280 nan 0.000 0.516 17 R N 1.032 121.543 120.500 0.019 0.000 2.726 17 R HA 0.050 4.390 4.340 0.000 0.000 0.272 17 R C -0.499 175.841 176.300 0.067 0.000 1.097 17 R CA -0.590 55.492 56.100 -0.030 0.000 1.198 17 R CB 0.302 30.426 30.300 -0.294 0.000 1.114 17 R HN 0.160 nan 8.270 nan 0.000 0.550 18 D N 2.969 123.453 120.400 0.140 0.000 2.520 18 D HA -0.045 4.595 4.640 0.000 0.000 0.243 18 D C -1.413 174.978 176.300 0.151 0.000 1.160 18 D CA -0.763 53.322 54.000 0.141 0.000 0.877 18 D CB 0.499 41.390 40.800 0.152 0.000 1.150 18 D HN 0.273 nan 8.370 nan 0.000 0.494 19 P HA -0.057 nan 4.420 nan 0.000 0.233 19 P C 0.814 178.141 177.300 0.046 0.000 1.167 19 P CA 0.581 63.717 63.100 0.061 0.000 0.770 19 P CB 0.499 32.214 31.700 0.026 0.000 0.837 20 R N -0.887 119.635 120.500 0.038 0.000 2.240 20 R HA 0.195 4.535 4.340 0.000 0.000 0.203 20 R C 2.158 178.439 176.300 -0.032 0.000 1.011 20 R CA 0.545 56.646 56.100 0.002 0.000 1.007 20 R CB -0.167 30.131 30.300 -0.003 0.000 0.911 20 R HN 0.271 nan 8.270 nan 0.000 0.468 21 L N -1.971 119.235 121.223 -0.029 0.000 2.435 21 L HA 0.118 4.458 4.340 0.000 0.000 0.195 21 L C 0.866 177.550 176.870 -0.311 0.000 1.072 21 L CA 0.535 55.241 54.840 -0.223 0.000 0.833 21 L CB 0.098 41.948 42.059 -0.349 0.000 1.081 21 L HN 0.090 nan 8.230 nan 0.000 0.485 22 Y N 0.379 120.683 120.300 0.008 0.000 2.507 22 Y HA 0.436 4.986 4.550 0.000 0.000 0.254 22 Y C 1.551 177.455 175.900 0.007 0.000 1.171 22 Y CA 0.011 58.120 58.100 0.014 0.000 1.238 22 Y CB -0.342 38.129 38.460 0.018 0.000 1.148 22 Y HN 0.231 nan 8.280 nan 0.000 0.525 23 G N 1.714 110.585 108.800 0.117 0.000 2.581 23 G HA2 -0.342 3.618 3.960 0.000 0.000 0.291 23 G HA3 -0.342 3.618 3.960 0.000 0.000 0.291 23 G C -0.143 174.794 174.900 0.062 0.000 1.277 23 G CA 0.396 45.536 45.100 0.067 0.000 0.959 23 G HN 0.191 nan 8.290 nan 0.000 0.554 24 M N 0.299 119.919 119.600 0.034 0.000 2.182 24 M HA 0.634 5.114 4.480 0.000 0.000 0.285 24 M C -0.518 175.785 176.300 0.006 0.000 0.956 24 M CA -0.132 55.175 55.300 0.012 0.000 0.878 24 M CB 1.737 34.335 32.600 -0.003 0.000 1.373 24 M HN 0.457 nan 8.290 nan 0.000 0.393 25 V N -0.179 119.740 119.914 0.008 0.000 3.012 25 V HA 0.705 4.825 4.120 0.000 0.000 0.307 25 V C -0.148 175.925 176.094 -0.035 0.000 1.166 25 V CA -0.852 61.441 62.300 -0.012 0.000 0.974 25 V CB 2.622 34.445 31.823 -0.000 0.000 1.040 25 V HN 0.708 nan 8.190 nan 0.000 0.428 26 T N 0.489 115.002 114.554 -0.068 0.000 2.943 26 T HA 0.506 4.856 4.350 0.000 0.000 0.284 26 T C 0.995 175.582 174.700 -0.189 0.000 1.015 26 T CA -0.611 61.428 62.100 -0.102 0.000 1.042 26 T CB 1.467 70.281 68.868 -0.089 0.000 1.055 26 T HN 0.537 nan 8.240 nan 0.000 0.500 27 L N 0.486 121.560 121.223 -0.248 0.000 2.447 27 L HA -0.115 4.225 4.340 0.000 0.000 0.225 27 L C 1.202 177.657 176.870 -0.691 0.000 1.148 27 L CA 1.576 56.142 54.840 -0.457 0.000 0.808 27 L CB -0.353 41.459 42.059 -0.413 0.000 0.928 27 L HN 0.740 nan 8.230 nan 0.000 0.448 28 D N -0.987 119.176 120.400 -0.395 0.000 2.269 28 D HA -0.122 4.518 4.640 0.000 0.000 0.220 28 D C 2.029 178.193 176.300 -0.225 0.000 0.962 28 D CA 0.694 54.508 54.000 -0.311 0.000 0.884 28 D CB -0.042 40.660 40.800 -0.164 0.000 1.023 28 D HN 0.398 nan 8.370 nan 0.000 0.484 29 Q N 0.496 120.197 119.800 -0.164 0.000 2.181 29 Q HA -0.121 4.219 4.340 0.000 0.000 0.205 29 Q C 2.169 178.102 176.000 -0.112 0.000 0.980 29 Q CA 0.722 56.463 55.803 -0.104 0.000 0.862 29 Q CB 0.121 28.815 28.738 -0.073 0.000 0.905 29 Q HN 0.271 nan 8.270 nan 0.000 0.429 30 I N -0.071 120.387 120.570 -0.186 0.000 2.500 30 I HA -0.205 3.965 4.170 0.000 0.000 0.252 30 I C 1.516 177.526 176.117 -0.178 0.000 1.142 30 I CA 1.608 62.793 61.300 -0.192 0.000 1.451 30 I CB -0.341 37.495 38.000 -0.273 0.000 1.093 30 I HN 0.308 nan 8.210 nan 0.000 0.430 31 H N 0.901 119.735 119.070 -0.394 0.000 2.428 31 H HA -0.125 4.431 4.556 0.000 0.000 0.296 31 H C 1.944 177.088 175.328 -0.307 0.000 1.062 31 H CA 1.392 57.052 56.048 -0.647 0.000 1.350 31 H CB 0.381 29.413 29.762 -1.217 0.000 1.403 31 H HN 0.543 nan 8.280 nan 0.000 0.533 32 E N 0.699 120.863 120.200 -0.060 0.000 2.216 32 E HA -0.111 4.239 4.350 0.000 0.000 0.192 32 E C 1.958 178.599 176.600 0.069 0.000 0.988 32 E CA 0.652 57.064 56.400 0.020 0.000 0.834 32 E CB -0.098 29.603 29.700 0.002 0.000 0.772 32 E HN 0.350 nan 8.360 nan 0.000 0.479 33 I N 0.832 121.431 120.570 0.049 0.000 2.546 33 I HA -0.088 4.082 4.170 0.000 0.000 0.255 33 I C 2.047 178.257 176.117 0.155 0.000 1.163 33 I CA 1.207 62.560 61.300 0.087 0.000 1.457 33 I CB -0.111 37.918 38.000 0.048 0.000 1.092 33 I HN 0.084 nan 8.210 nan 0.000 0.434 34 M N -0.690 119.003 119.600 0.155 0.000 2.394 34 M HA -0.160 4.320 4.480 0.000 0.000 0.264 34 M C 2.031 178.510 176.300 0.297 0.000 1.073 34 M CA 1.153 56.592 55.300 0.232 0.000 1.111 34 M CB -0.061 32.709 32.600 0.283 0.000 1.401 34 M HN 0.279 nan 8.290 nan 0.000 0.448 35 Q N -0.046 119.903 119.800 0.248 0.000 1.984 35 Q HA -0.080 4.260 4.340 0.000 0.000 0.196 35 Q C 2.051 178.154 176.000 0.171 0.000 0.975 35 Q CA 2.259 58.186 55.803 0.207 0.000 0.827 35 Q CB -0.607 28.237 28.738 0.176 0.000 0.894 35 Q HN 0.548 nan 8.270 nan 0.000 0.438 36 T N -1.549 113.097 114.554 0.153 0.000 3.052 36 T HA -0.137 4.213 4.350 0.000 0.000 0.270 36 T C 1.448 176.243 174.700 0.159 0.000 1.147 36 T CA 0.978 63.153 62.100 0.124 0.000 1.089 36 T CB -0.379 68.553 68.868 0.108 0.000 0.875 36 T HN 0.227 nan 8.240 nan 0.000 0.541 37 F N 2.013 121.996 119.950 0.056 0.000 2.274 37 F HA 0.210 4.737 4.527 0.000 0.000 0.288 37 F C 2.228 178.055 175.800 0.045 0.000 1.069 37 F CA 0.726 58.757 58.000 0.051 0.000 1.343 37 F CB -0.061 38.978 39.000 0.065 0.000 1.089 37 F HN 0.104 nan 8.300 nan 0.000 0.517 38 V N -1.518 118.474 119.914 0.129 0.000 2.951 38 V HA -0.022 4.098 4.120 0.000 0.000 0.255 38 V C 2.142 178.226 176.094 -0.016 0.000 1.088 38 V CA 1.620 63.935 62.300 0.024 0.000 1.109 38 V CB -0.832 31.055 31.823 0.107 0.000 0.724 38 V HN 0.236 nan 8.190 nan 0.000 0.471 39 K N 0.335 120.745 120.400 0.016 0.000 2.031 39 K HA -0.103 4.217 4.320 0.000 0.000 0.205 39 K C 2.401 178.982 176.600 -0.031 0.000 1.049 39 K CA 1.610 57.901 56.287 0.007 0.000 0.939 39 K CB -0.448 32.073 32.500 0.036 0.000 0.717 39 K HN 0.524 nan 8.250 nan 0.000 0.438 40 Q N 0.589 120.356 119.800 -0.056 0.000 1.917 40 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 40 Q C 0.191 176.114 176.000 -0.129 0.000 0.988 40 Q CA 1.919 57.672 55.803 -0.083 0.000 0.851 40 Q CB -0.959 27.724 28.738 -0.092 0.000 0.916 40 Q HN 0.327 nan 8.270 nan 0.000 0.424 41 G N 3.242 111.899 108.800 -0.238 0.000 2.404 41 G HA2 0.003 3.963 3.960 0.000 0.000 0.289 41 G HA3 0.003 3.963 3.960 0.000 0.000 0.289 41 G C -0.328 174.482 174.900 -0.151 0.000 1.074 41 G CA -0.404 44.559 45.100 -0.229 0.000 1.210 41 G HN 0.338 nan 8.290 nan 0.000 0.434 42 N N 2.137 120.782 118.700 -0.091 0.000 2.381 42 N HA -0.013 4.727 4.740 0.000 0.000 0.288 42 N C -0.299 175.181 175.510 -0.049 0.000 1.346 42 N CA 0.741 53.757 53.050 -0.057 0.000 0.970 42 N CB 0.530 38.993 38.487 -0.039 0.000 1.351 42 N HN 0.394 nan 8.380 nan 0.000 0.488 43 L N 2.280 123.478 121.223 -0.041 0.000 2.406 43 L HA 0.190 4.530 4.340 0.000 0.000 0.270 43 L C 0.462 177.328 176.870 -0.007 0.000 0.982 43 L CA -1.001 53.826 54.840 -0.022 0.000 0.843 43 L CB 1.711 43.760 42.059 -0.017 0.000 1.225 43 L HN 0.315 nan 8.230 nan 0.000 0.412 44 D N 3.485 123.882 120.400 -0.006 0.000 2.738 44 D HA 0.033 4.673 4.640 0.000 0.000 0.226 44 D C -0.128 176.171 176.300 -0.001 0.000 1.070 44 D CA -0.016 53.982 54.000 -0.004 0.000 1.153 44 D CB 0.144 40.940 40.800 -0.006 0.000 1.141 44 D HN 0.198 nan 8.370 nan 0.000 0.459 45 V N -1.545 118.372 119.914 0.005 0.000 2.407 45 V HA 0.512 4.632 4.120 0.000 0.000 0.291 45 V C -0.659 175.434 176.094 -0.001 0.000 1.018 45 V CA -1.080 61.224 62.300 0.007 0.000 0.842 45 V CB 1.410 33.248 31.823 0.025 0.000 0.996 45 V HN -0.077 nan 8.190 nan 0.000 0.426 46 E N 5.915 126.104 120.200 -0.018 0.000 2.081 46 E HA 0.611 4.961 4.350 0.000 0.000 0.281 46 E C -0.556 176.007 176.600 -0.061 0.000 0.986 46 E CA -0.329 56.052 56.400 -0.032 0.000 0.796 46 E CB 1.301 30.978 29.700 -0.038 0.000 1.085 46 E HN 0.840 nan 8.360 nan 0.000 0.398 47 L N 0.141 121.298 121.223 -0.110 0.000 2.309 47 L HA 0.590 4.930 4.340 0.000 0.000 0.282 47 L C 0.181 176.793 176.870 -0.431 0.000 1.036 47 L CA -0.589 54.108 54.840 -0.239 0.000 0.806 47 L CB 1.104 42.994 42.059 -0.282 0.000 1.220 47 L HN 0.329 nan 8.230 nan 0.000 0.429 48 E N 1.781 121.751 120.200 -0.383 0.000 2.214 48 E HA 0.529 4.879 4.350 0.000 0.000 0.274 48 E C -1.652 174.615 176.600 -0.554 0.000 0.977 48 E CA -0.718 55.483 56.400 -0.331 0.000 0.827 48 E CB 1.117 30.819 29.700 0.004 0.000 1.130 48 E HN 0.557 nan 8.360 nan 0.000 0.394 49 F N 3.132 123.073 119.950 -0.016 0.000 2.469 49 F HA 0.507 5.034 4.527 0.000 0.000 0.332 49 F C -0.508 175.371 175.800 0.132 0.000 1.103 49 F CA -0.754 57.195 58.000 -0.085 0.000 0.979 49 F CB 1.287 40.060 39.000 -0.378 0.000 1.137 49 F HN 0.336 nan 8.300 nan 0.000 0.463 50 F N 3.903 123.958 119.950 0.176 0.000 2.588 50 F HA 0.440 4.967 4.527 0.000 0.000 0.318 50 F C -1.457 174.438 175.800 0.159 0.000 1.155 50 F CA -0.318 57.762 58.000 0.133 0.000 0.967 50 F CB 1.404 40.441 39.000 0.061 0.000 1.236 50 F HN 0.406 nan 8.300 nan 0.000 0.455 51 Q N 4.651 124.130 119.800 -0.535 0.000 2.305 51 Q HA 0.597 4.937 4.340 0.000 0.000 0.271 51 Q C -1.621 174.087 176.000 -0.487 0.000 1.046 51 Q CA -0.378 55.226 55.803 -0.332 0.000 0.798 51 Q CB 2.462 31.148 28.738 -0.087 0.000 1.286 51 Q HN 0.911 nan 8.270 nan 0.000 0.435 52 T N 0.207 114.626 114.554 -0.226 0.000 2.868 52 T HA 0.510 4.861 4.350 0.000 0.000 0.306 52 T C -0.010 174.781 174.700 0.152 0.000 1.224 52 T CA -0.723 61.360 62.100 -0.029 0.000 1.012 52 T CB 1.028 69.936 68.868 0.067 0.000 1.221 52 T HN 0.500 nan 8.240 nan 0.000 0.499 53 N N -0.250 118.613 118.700 0.272 0.000 2.230 53 N HA 0.251 4.991 4.740 0.000 0.000 0.202 53 N C -1.097 174.578 175.510 0.275 0.000 1.119 53 N CA -0.011 53.140 53.050 0.169 0.000 0.851 53 N CB 0.072 38.582 38.487 0.038 0.000 0.990 53 N HN 0.498 nan 8.380 nan 0.000 0.497 54 F N 0.822 120.925 119.950 0.255 0.000 2.443 54 F HA 0.249 4.776 4.527 0.000 0.000 0.335 54 F C 1.834 177.757 175.800 0.205 0.000 1.104 54 F CA -1.171 56.958 58.000 0.214 0.000 1.013 54 F CB 1.698 40.769 39.000 0.118 0.000 1.136 54 F HN -0.060 nan 8.300 nan 0.000 0.470 55 E N 2.014 122.212 120.200 -0.002 0.000 2.107 55 E HA -0.067 4.283 4.350 0.000 0.000 0.191 55 E C 2.106 178.705 176.600 -0.001 0.000 0.982 55 E CA 1.210 57.423 56.400 -0.312 0.000 0.809 55 E CB -0.087 29.185 29.700 -0.713 0.000 0.756 55 E HN 0.933 nan 8.360 nan 0.000 0.459 56 G N 0.761 109.620 108.800 0.099 0.000 2.402 56 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 56 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 56 G C 1.367 176.343 174.900 0.126 0.000 1.162 56 G CA 0.750 45.913 45.100 0.106 0.000 0.777 56 G HN 0.291 nan 8.290 nan 0.000 0.539 57 E N -0.162 120.165 120.200 0.211 0.000 2.110 57 E HA -0.041 4.309 4.350 0.000 0.000 0.193 57 E C 2.490 179.252 176.600 0.269 0.000 0.988 57 E CA 0.409 56.948 56.400 0.232 0.000 0.804 57 E CB -0.104 29.777 29.700 0.301 0.000 0.745 57 E HN 0.467 nan 8.360 nan 0.000 0.458 58 I N 0.712 121.462 120.570 0.300 0.000 2.179 58 I HA -0.285 3.885 4.170 0.000 0.000 0.242 58 I C 2.322 178.485 176.117 0.076 0.000 1.088 58 I CA 1.092 62.542 61.300 0.250 0.000 1.357 58 I CB -0.271 37.889 38.000 0.267 0.000 1.051 58 I HN 0.154 nan 8.210 nan 0.000 0.409 59 I N 0.653 121.253 120.570 0.051 0.000 2.163 59 I HA -0.330 3.840 4.170 0.000 0.000 0.243 59 I C 2.203 178.299 176.117 -0.035 0.000 1.085 59 I CA 1.424 62.723 61.300 -0.001 0.000 1.347 59 I CB -0.500 37.496 38.000 -0.008 0.000 1.044 59 I HN 0.248 nan 8.210 nan 0.000 0.408 60 D N 0.901 121.282 120.400 -0.032 0.000 2.103 60 D HA -0.232 4.409 4.640 0.000 0.000 0.190 60 D C 2.067 178.283 176.300 -0.139 0.000 0.997 60 D CA 1.384 55.344 54.000 -0.067 0.000 0.833 60 D CB -0.296 40.471 40.800 -0.054 0.000 0.961 60 D HN 0.037 nan 8.370 nan 0.000 0.447 61 K N 0.656 120.916 120.400 -0.235 0.000 2.034 61 K HA -0.152 4.168 4.320 0.000 0.000 0.214 61 K C 2.030 178.452 176.600 -0.296 0.000 1.051 61 K CA 0.824 56.862 56.287 -0.414 0.000 0.931 61 K CB -0.545 31.501 32.500 -0.756 0.000 0.715 61 K HN 0.096 nan 8.250 nan 0.000 0.446 62 I N 1.117 121.573 120.570 -0.190 0.000 2.151 62 I HA -0.327 3.843 4.170 0.000 0.000 0.243 62 I C 2.200 178.239 176.117 -0.129 0.000 1.080 62 I CA 1.689 62.900 61.300 -0.148 0.000 1.339 62 I CB -1.341 36.614 38.000 -0.076 0.000 1.039 62 I HN 0.394 nan 8.210 nan 0.000 0.409 63 Q N 0.533 120.274 119.800 -0.099 0.000 2.124 63 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 63 Q C 1.930 177.894 176.000 -0.060 0.000 0.977 63 Q CA 1.389 57.152 55.803 -0.067 0.000 0.850 63 Q CB -0.184 28.523 28.738 -0.051 0.000 0.901 63 Q HN 0.638 nan 8.270 nan 0.000 0.429 64 E N 0.313 120.463 120.200 -0.084 0.000 2.409 64 E HA -0.067 4.283 4.350 0.000 0.000 0.198 64 E C 1.634 178.251 176.600 0.030 0.000 1.024 64 E CA 0.563 56.945 56.400 -0.031 0.000 0.861 64 E CB 0.058 29.730 29.700 -0.046 0.000 0.788 64 E HN 0.125 nan 8.360 nan 0.000 0.521 65 S N 0.973 116.630 115.700 -0.072 0.000 2.515 65 S HA -0.074 4.396 4.470 0.000 0.000 0.231 65 S C 2.020 176.664 174.600 0.074 0.000 0.987 65 S CA 0.749 58.934 58.200 -0.025 0.000 0.936 65 S CB -0.000 63.069 63.200 -0.217 0.000 0.766 65 S HN 0.331 nan 8.310 nan 0.000 0.528 66 V N -0.050 119.885 119.914 0.033 0.000 3.444 66 V HA 0.204 4.324 4.120 0.000 0.000 0.271 66 V C 1.644 177.765 176.094 0.044 0.000 1.188 66 V CA 0.690 63.007 62.300 0.029 0.000 1.168 66 V CB -1.555 30.273 31.823 0.007 0.000 0.810 66 V HN 0.300 nan 8.190 nan 0.000 0.500 67 G N 0.797 109.644 108.800 0.078 0.000 2.620 67 G HA2 0.097 4.057 3.960 0.000 0.000 0.180 67 G HA3 0.097 4.057 3.960 0.000 0.000 0.180 67 G C 1.118 176.037 174.900 0.031 0.000 1.545 67 G CA 1.366 46.497 45.100 0.051 0.000 0.866 67 G HN 0.599 nan 8.290 nan 0.000 0.432 68 S N -1.171 114.536 115.700 0.011 0.000 2.323 68 S HA 0.025 4.495 4.470 0.000 0.000 0.233 68 S C 1.496 176.064 174.600 -0.054 0.000 0.898 68 S CA 0.527 58.721 58.200 -0.010 0.000 1.321 68 S CB -0.202 62.984 63.200 -0.023 0.000 0.921 68 S HN 0.534 nan 8.310 nan 0.000 0.398 69 D N 1.143 121.452 120.400 -0.152 0.000 2.203 69 D HA -0.145 4.495 4.640 0.000 0.000 0.199 69 D C 0.063 176.177 176.300 -0.311 0.000 0.997 69 D CA 1.308 55.130 54.000 -0.298 0.000 0.863 69 D CB -0.267 40.230 40.800 -0.505 0.000 0.928 69 D HN 0.477 nan 8.370 nan 0.000 0.458 70 Y N 0.261 120.538 120.300 -0.038 0.000 2.323 70 Y HA 0.305 4.855 4.550 0.000 0.000 0.331 70 Y C 1.350 177.231 175.900 -0.031 0.000 1.092 70 Y CA -0.509 57.566 58.100 -0.041 0.000 1.150 70 Y CB 1.415 39.846 38.460 -0.049 0.000 1.200 70 Y HN -0.259 nan 8.280 nan 0.000 0.472 71 E N 1.403 121.683 120.200 0.134 0.000 2.601 71 E HA 0.315 4.665 4.350 0.000 0.000 0.219 71 E C 0.120 176.751 176.600 0.051 0.000 0.964 71 E CA -0.309 56.132 56.400 0.068 0.000 1.050 71 E CB 1.070 30.793 29.700 0.038 0.000 1.068 71 E HN 0.852 nan 8.360 nan 0.000 0.496 72 G N 0.744 109.579 108.800 0.058 0.000 2.519 72 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 72 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 72 G C -1.677 173.224 174.900 0.002 0.000 1.507 72 G CA -0.794 44.320 45.100 0.023 0.000 0.806 72 G HN 0.013 nan 8.290 nan 0.000 0.523 73 I N 0.802 121.363 120.570 -0.015 0.000 2.534 73 I HA 0.427 4.597 4.170 0.000 0.000 0.288 73 I C -0.613 175.501 176.117 -0.005 0.000 1.077 73 I CA -0.744 60.537 61.300 -0.031 0.000 1.051 73 I CB 2.331 40.294 38.000 -0.061 0.000 1.234 73 I HN 0.254 nan 8.210 nan 0.000 0.425 74 I N 6.955 127.537 120.570 0.020 0.000 2.330 74 I HA 0.500 4.670 4.170 0.000 0.000 0.289 74 I C -0.515 175.641 176.117 0.065 0.000 1.001 74 I CA -0.426 60.898 61.300 0.040 0.000 1.193 74 I CB 1.765 39.825 38.000 0.100 0.000 1.345 74 I HN 0.467 nan 8.210 nan 0.000 0.461 75 I N 6.575 127.153 120.570 0.013 0.000 2.730 75 I HA 0.435 4.605 4.170 0.000 0.000 0.298 75 I C -1.206 174.880 176.117 -0.052 0.000 1.089 75 I CA -0.540 60.781 61.300 0.035 0.000 1.041 75 I CB 2.291 40.312 38.000 0.035 0.000 1.235 75 I HN 0.495 nan 8.210 nan 0.000 0.423 76 N N 8.074 126.778 118.700 0.005 0.000 2.746 76 N HA 0.387 5.127 4.740 0.000 0.000 0.250 76 N C -2.275 173.232 175.510 -0.005 0.000 1.146 76 N CA -2.225 50.766 53.050 -0.098 0.000 0.828 76 N CB 1.514 40.015 38.487 0.024 0.000 1.158 76 N HN 0.337 nan 8.380 nan 0.000 0.519 77 P HA 0.071 nan 4.420 nan 0.000 0.239 77 P C 0.931 178.263 177.300 0.053 0.000 1.184 77 P CA 0.715 63.870 63.100 0.092 0.000 0.760 77 P CB 0.072 31.848 31.700 0.127 0.000 0.884 78 G N 1.115 109.940 108.800 0.041 0.000 2.582 78 G HA2 -0.359 3.601 3.960 0.000 0.000 0.288 78 G HA3 -0.359 3.601 3.960 0.000 0.000 0.288 78 G C 1.223 176.129 174.900 0.010 0.000 1.247 78 G CA 0.622 45.755 45.100 0.055 0.000 0.972 78 G HN 0.356 nan 8.290 nan 0.000 0.557 79 A N -1.413 121.380 122.820 -0.046 0.000 2.084 79 A HA 0.194 4.514 4.320 0.000 0.000 0.221 79 A C 2.111 179.756 177.584 0.103 0.000 1.161 79 A CA 2.563 54.637 52.037 0.060 0.000 0.653 79 A CB -0.463 18.544 19.000 0.012 0.000 0.802 79 A HN 0.849 nan 8.150 nan 0.000 0.457 80 F N 0.959 120.926 119.950 0.029 0.000 2.604 80 F HA -0.047 4.480 4.527 0.000 0.000 0.298 80 F C 2.540 178.335 175.800 -0.009 0.000 1.131 80 F CA 0.573 58.592 58.000 0.032 0.000 1.457 80 F CB -0.885 38.143 39.000 0.048 0.000 1.095 80 F HN 0.315 nan 8.300 nan 0.000 0.574 81 S N -1.239 114.468 115.700 0.011 0.000 2.474 81 S HA -0.140 4.330 4.470 0.000 0.000 0.235 81 S C 1.418 175.937 174.600 -0.135 0.000 0.997 81 S CA 1.015 59.170 58.200 -0.075 0.000 0.949 81 S CB -0.717 62.432 63.200 -0.086 0.000 0.766 81 S HN 0.470 nan 8.310 nan 0.000 0.517 82 H N 1.162 120.343 119.070 0.186 0.000 2.592 82 H HA 0.222 4.778 4.556 0.000 0.000 0.265 82 H C 1.952 177.352 175.328 0.120 0.000 0.955 82 H CA 1.395 57.472 56.048 0.049 0.000 1.175 82 H CB -0.039 29.761 29.762 0.063 0.000 1.433 82 H HN 0.726 nan 8.280 nan 0.000 0.537 83 T N -3.069 111.711 114.554 0.377 0.000 2.989 83 T HA 0.076 4.426 4.350 0.000 0.000 0.250 83 T C 1.186 176.094 174.700 0.348 0.000 0.981 83 T CA -0.127 62.222 62.100 0.415 0.000 0.980 83 T CB -0.154 68.871 68.868 0.261 0.000 1.133 83 T HN 0.031 nan 8.240 nan 0.000 0.489 84 S N 1.844 117.698 115.700 0.257 0.000 2.498 84 S HA 0.271 4.741 4.470 0.000 0.000 0.314 84 S C 1.123 175.716 174.600 -0.011 0.000 1.141 84 S CA -0.666 57.575 58.200 0.069 0.000 1.087 84 S CB -0.425 62.790 63.200 0.025 0.000 1.178 84 S HN 0.482 nan 8.310 nan 0.000 0.533 85 I N 5.276 125.725 120.570 -0.200 0.000 2.928 85 I HA 0.206 4.376 4.170 0.000 0.000 0.266 85 I C 1.891 177.919 176.117 -0.149 0.000 1.234 85 I CA 1.398 62.506 61.300 -0.319 0.000 1.483 85 I CB -0.405 37.305 38.000 -0.483 0.000 1.097 85 I HN 0.593 nan 8.210 nan 0.000 0.455 86 A N 1.150 123.905 122.820 -0.109 0.000 1.929 86 A HA -0.019 4.301 4.320 0.000 0.000 0.216 86 A C 2.281 179.836 177.584 -0.049 0.000 1.176 86 A CA 1.867 53.858 52.037 -0.077 0.000 0.628 86 A CB -0.915 18.038 19.000 -0.079 0.000 0.816 86 A HN 0.532 nan 8.150 nan 0.000 0.444 87 I N -0.409 120.142 120.570 -0.032 0.000 2.439 87 I HA -0.189 3.981 4.170 0.000 0.000 0.251 87 I C 2.882 179.006 176.117 0.012 0.000 1.139 87 I CA 0.809 62.111 61.300 0.003 0.000 1.438 87 I CB -0.249 37.777 38.000 0.043 0.000 1.085 87 I HN 0.350 nan 8.210 nan 0.000 0.427 88 A N 0.567 123.394 122.820 0.012 0.000 1.933 88 A HA -0.220 4.100 4.320 0.000 0.000 0.218 88 A C 1.942 179.524 177.584 -0.004 0.000 1.175 88 A CA 1.875 53.926 52.037 0.022 0.000 0.628 88 A CB -0.472 18.545 19.000 0.028 0.000 0.814 88 A HN 0.303 nan 8.150 nan 0.000 0.444 89 D N 0.079 120.462 120.400 -0.028 0.000 2.117 89 D HA -0.034 4.606 4.640 0.000 0.000 0.198 89 D C 2.271 178.558 176.300 -0.021 0.000 0.982 89 D CA 1.495 55.477 54.000 -0.030 0.000 0.828 89 D CB -0.449 40.325 40.800 -0.043 0.000 0.967 89 D HN 0.399 nan 8.370 nan 0.000 0.464 90 A N 0.835 123.643 122.820 -0.020 0.000 1.908 90 A HA -0.148 4.172 4.320 0.000 0.000 0.218 90 A C 2.323 179.897 177.584 -0.017 0.000 1.181 90 A CA 0.912 52.937 52.037 -0.020 0.000 0.627 90 A CB -0.772 18.216 19.000 -0.021 0.000 0.818 90 A HN 0.236 nan 8.150 nan 0.000 0.445 91 I N -0.840 119.725 120.570 -0.007 0.000 2.756 91 I HA -0.245 3.925 4.170 0.000 0.000 0.262 91 I C 2.383 178.497 176.117 -0.005 0.000 1.225 91 I CA 1.048 62.345 61.300 -0.004 0.000 1.472 91 I CB -0.220 37.786 38.000 0.011 0.000 1.094 91 I HN 0.388 nan 8.210 nan 0.000 0.454 92 M N -0.427 119.169 119.600 -0.006 0.000 2.394 92 M HA -0.009 4.471 4.480 0.000 0.000 0.266 92 M C 2.106 178.400 176.300 -0.010 0.000 1.098 92 M CA 1.137 56.433 55.300 -0.006 0.000 1.149 92 M CB -0.011 32.586 32.600 -0.005 0.000 1.369 92 M HN 0.166 nan 8.290 nan 0.000 0.450 93 L N 0.224 121.439 121.223 -0.013 0.000 2.217 93 L HA 0.089 4.429 4.340 0.000 0.000 0.211 93 L C 1.354 178.215 176.870 -0.014 0.000 1.107 93 L CA -0.287 54.544 54.840 -0.014 0.000 0.783 93 L CB -0.950 41.099 42.059 -0.016 0.000 0.919 93 L HN 0.142 nan 8.230 nan 0.000 0.442 94 A N 0.691 123.501 122.820 -0.018 0.000 2.477 94 A HA 0.382 4.702 4.320 0.000 0.000 0.246 94 A C 0.970 178.546 177.584 -0.013 0.000 1.078 94 A CA 0.383 52.409 52.037 -0.019 0.000 0.770 94 A CB 0.173 19.157 19.000 -0.028 0.000 1.011 94 A HN 0.315 nan 8.150 nan 0.000 0.494 95 G N 1.434 110.229 108.800 -0.008 0.000 4.178 95 G HA2 0.468 4.428 3.960 0.000 0.000 0.287 95 G HA3 0.468 4.428 3.960 0.000 0.000 0.287 95 G C -0.020 174.877 174.900 -0.005 0.000 1.293 95 G CA -0.106 44.990 45.100 -0.006 0.000 1.393 95 G HN 0.561 nan 8.290 nan 0.000 0.623 96 K N -0.157 120.238 120.400 -0.008 0.000 2.536 96 K HA 0.582 4.902 4.320 0.000 0.000 0.269 96 K C -2.823 173.770 176.600 -0.011 0.000 0.965 96 K CA -1.868 54.416 56.287 -0.006 0.000 0.860 96 K CB 2.199 34.701 32.500 0.003 0.000 1.423 96 K HN -0.156 nan 8.250 nan 0.000 0.438 97 P HA 0.183 nan 4.420 nan 0.000 0.271 97 P C -1.219 176.075 177.300 -0.011 0.000 1.220 97 P CA -0.432 62.661 63.100 -0.012 0.000 0.768 97 P CB 0.674 32.368 31.700 -0.010 0.000 0.848 98 V N 5.464 125.371 119.914 -0.012 0.000 2.487 98 V HA 0.419 4.539 4.120 0.000 0.000 0.298 98 V C 0.087 176.174 176.094 -0.011 0.000 1.028 98 V CA -0.466 61.826 62.300 -0.012 0.000 0.860 98 V CB 1.681 33.498 31.823 -0.011 0.000 0.991 98 V HN 0.400 nan 8.190 nan 0.000 0.427 99 I N 3.562 124.122 120.570 -0.017 0.000 2.406 99 I HA 0.439 4.609 4.170 0.000 0.000 0.290 99 I C 0.031 176.117 176.117 -0.053 0.000 0.999 99 I CA -0.457 60.827 61.300 -0.027 0.000 1.124 99 I CB 1.990 39.972 38.000 -0.029 0.000 1.289 99 I HN 0.673 nan 8.210 nan 0.000 0.441 100 E N 5.858 126.026 120.200 -0.054 0.000 2.259 100 E HA 0.476 4.826 4.350 0.000 0.000 0.281 100 E C -1.496 174.992 176.600 -0.187 0.000 1.027 100 E CA -0.475 55.858 56.400 -0.111 0.000 0.838 100 E CB 1.392 31.062 29.700 -0.050 0.000 1.066 100 E HN 0.350 nan 8.360 nan 0.000 0.401 101 V N 5.534 125.240 119.914 -0.346 0.000 2.540 101 V HA 0.307 4.427 4.120 0.000 0.000 0.302 101 V C -0.775 175.004 176.094 -0.524 0.000 1.035 101 V CA -0.757 61.292 62.300 -0.418 0.000 0.873 101 V CB 1.771 33.171 31.823 -0.705 0.000 0.992 101 V HN 0.725 nan 8.190 nan 0.000 0.428 102 H N 5.275 124.296 119.070 -0.081 0.000 2.658 102 H HA 0.419 4.975 4.556 0.000 0.000 0.337 102 H C 0.568 175.901 175.328 0.008 0.000 1.009 102 H CA -0.499 55.545 56.048 -0.007 0.000 1.231 102 H CB 2.266 32.036 29.762 0.014 0.000 1.508 102 H HN 0.483 nan 8.280 nan 0.000 0.517 103 L N 1.525 122.849 121.223 0.168 0.000 1.989 103 L HA -0.134 4.206 4.340 0.000 0.000 0.211 103 L C 1.452 178.327 176.870 0.008 0.000 1.071 103 L CA 1.555 56.475 54.840 0.133 0.000 0.749 103 L CB -0.273 41.909 42.059 0.205 0.000 0.890 103 L HN 0.557 nan 8.230 nan 0.000 0.431 104 T N -3.061 111.461 114.554 -0.054 0.000 2.824 104 T HA 0.101 4.451 4.350 0.000 0.000 0.277 104 T C -0.004 174.630 174.700 -0.110 0.000 0.975 104 T CA -0.744 61.261 62.100 -0.158 0.000 0.966 104 T CB 1.150 69.864 68.868 -0.257 0.000 1.054 104 T HN 0.157 nan 8.240 nan 0.000 0.533 105 N N 0.518 119.123 118.700 -0.160 0.000 2.469 105 N HA 0.236 4.976 4.740 0.000 0.000 0.239 105 N C 1.384 176.796 175.510 -0.162 0.000 1.053 105 N CA -0.733 52.220 53.050 -0.161 0.000 0.937 105 N CB 0.188 38.564 38.487 -0.185 0.000 1.163 105 N HN 0.714 nan 8.380 nan 0.000 0.509 106 I N 0.538 121.003 120.570 -0.176 0.000 3.083 106 I HA -0.103 4.067 4.170 0.000 0.000 0.273 106 I C 1.333 177.335 176.117 -0.191 0.000 1.297 106 I CA 0.475 61.652 61.300 -0.204 0.000 1.452 106 I CB -0.037 37.810 38.000 -0.254 0.000 1.078 106 I HN 0.504 nan 8.210 nan 0.000 0.484 107 Q N 1.899 121.605 119.800 -0.157 0.000 2.331 107 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 107 Q C 1.697 177.610 176.000 -0.144 0.000 0.944 107 Q CA 1.178 56.898 55.803 -0.138 0.000 0.892 107 Q CB 0.302 28.976 28.738 -0.108 0.000 0.983 107 Q HN 0.703 nan 8.270 nan 0.000 0.482 108 A N 0.706 123.435 122.820 -0.151 0.000 2.842 108 A HA 0.324 4.644 4.320 0.000 0.000 0.298 108 A C 0.348 177.836 177.584 -0.160 0.000 1.293 108 A CA -0.238 51.713 52.037 -0.144 0.000 0.959 108 A CB 0.116 19.038 19.000 -0.131 0.000 1.119 108 A HN 0.037 nan 8.150 nan 0.000 0.564 109 R N -0.587 119.795 120.500 -0.197 0.000 3.288 109 R HA 0.427 4.767 4.340 0.000 0.000 0.245 109 R C -0.905 175.210 176.300 -0.308 0.000 1.436 109 R CA -1.061 54.903 56.100 -0.227 0.000 1.036 109 R CB 0.254 30.419 30.300 -0.225 0.000 1.500 109 R HN 0.322 nan 8.270 nan 0.000 0.493 110 E N 1.466 121.401 120.200 -0.442 0.000 2.467 110 E HA -0.115 4.235 4.350 0.000 0.000 0.264 110 E C 0.393 176.589 176.600 -0.672 0.000 1.020 110 E CA 0.186 56.184 56.400 -0.670 0.000 0.945 110 E CB 0.458 29.404 29.700 -1.256 0.000 0.942 110 E HN 0.415 nan 8.360 nan 0.000 0.449 111 E N 1.666 121.580 120.200 -0.476 0.000 2.171 111 E HA -0.216 4.134 4.350 0.000 0.000 0.197 111 E C 0.931 177.367 176.600 -0.273 0.000 0.997 111 E CA 1.269 57.497 56.400 -0.288 0.000 0.810 111 E CB -0.172 29.446 29.700 -0.137 0.000 0.738 111 E HN 0.649 nan 8.360 nan 0.000 0.467 112 F N -1.770 118.093 119.950 -0.146 0.000 2.795 112 F HA 0.325 4.852 4.527 0.000 0.000 0.303 112 F C 1.320 176.887 175.800 -0.387 0.000 1.186 112 F CA 0.028 57.920 58.000 -0.180 0.000 1.415 112 F CB -0.052 38.888 39.000 -0.101 0.000 1.106 112 F HN -0.138 nan 8.300 nan 0.000 0.558 113 R N 0.125 120.303 120.500 -0.536 0.000 2.446 113 R HA 0.178 4.518 4.340 0.000 0.000 0.254 113 R C 1.615 177.575 176.300 -0.566 0.000 0.918 113 R CA -0.107 55.449 56.100 -0.906 0.000 1.069 113 R CB 0.195 30.135 30.300 -0.599 0.000 1.194 113 R HN 0.270 nan 8.270 nan 0.000 0.534 114 K N 1.205 121.405 120.400 -0.332 0.000 2.057 114 K HA -0.074 4.246 4.320 0.000 0.000 0.206 114 K C 0.975 177.508 176.600 -0.111 0.000 1.050 114 K CA 0.855 57.026 56.287 -0.193 0.000 0.935 114 K CB -0.091 32.316 32.500 -0.154 0.000 0.715 114 K HN 0.109 nan 8.250 nan 0.000 0.439 115 N N 0.939 119.583 118.700 -0.092 0.000 2.498 115 N HA -0.018 4.722 4.740 0.000 0.000 0.287 115 N C -1.492 174.061 175.510 0.072 0.000 1.097 115 N CA 0.176 53.191 53.050 -0.058 0.000 0.973 115 N CB 1.778 40.170 38.487 -0.158 0.000 1.153 115 N HN -0.186 nan 8.380 nan 0.000 0.472 116 S N 3.227 118.941 115.700 0.023 0.000 2.774 116 S HA 0.312 4.782 4.470 0.000 0.000 0.297 116 S C 0.083 174.730 174.600 0.079 0.000 1.143 116 S CA -0.642 57.599 58.200 0.067 0.000 1.090 116 S CB 0.140 63.407 63.200 0.112 0.000 1.019 116 S HN 0.511 nan 8.310 nan 0.000 0.482 117 Y N 2.882 123.233 120.300 0.085 0.000 2.163 117 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 117 Y C 3.031 178.961 175.900 0.050 0.000 1.136 117 Y CA 1.939 60.075 58.100 0.062 0.000 1.147 117 Y CB -1.047 37.446 38.460 0.056 0.000 0.987 117 Y HN 0.791 nan 8.280 nan 0.000 0.509 118 T N -3.065 111.627 114.554 0.230 0.000 2.708 118 T HA -0.129 4.221 4.350 0.000 0.000 0.266 118 T C 2.385 177.151 174.700 0.110 0.000 1.037 118 T CA 1.319 63.502 62.100 0.139 0.000 1.146 118 T CB -1.226 67.713 68.868 0.119 0.000 0.865 118 T HN 0.340 nan 8.240 nan 0.000 0.435 119 G N 1.228 110.103 108.800 0.124 0.000 2.462 119 G HA2 0.073 4.033 3.960 0.000 0.000 0.220 119 G HA3 0.073 4.033 3.960 0.000 0.000 0.220 119 G C 1.764 176.715 174.900 0.085 0.000 1.121 119 G CA 0.679 45.844 45.100 0.109 0.000 0.758 119 G HN 0.801 nan 8.290 nan 0.000 0.559 120 A N 0.262 123.139 122.820 0.095 0.000 2.206 120 A HA 0.577 4.897 4.320 0.000 0.000 0.211 120 A C 2.460 180.084 177.584 0.066 0.000 1.158 120 A CA 1.576 53.661 52.037 0.080 0.000 0.761 120 A CB -0.191 18.867 19.000 0.097 0.000 0.801 120 A HN 0.569 nan 8.150 nan 0.000 0.473 121 A N -1.029 121.831 122.820 0.066 0.000 1.956 121 A HA 0.210 4.530 4.320 0.000 0.000 0.212 121 A C 1.283 178.884 177.584 0.029 0.000 1.188 121 A CA 0.629 52.692 52.037 0.044 0.000 0.675 121 A CB -0.749 18.276 19.000 0.042 0.000 0.845 121 A HN 0.481 nan 8.150 nan 0.000 0.455 122 C N -0.966 118.352 119.300 0.031 0.000 2.767 122 C HA 0.397 4.857 4.460 0.000 0.000 0.353 122 C C 2.391 177.389 174.990 0.014 0.000 1.376 122 C CA 0.057 59.085 59.018 0.017 0.000 2.284 122 C CB 0.006 27.756 27.740 0.017 0.000 2.535 122 C HN 0.598 nan 8.230 nan 0.000 0.745 123 G N -0.138 108.665 108.800 0.004 0.000 2.395 123 G HA2 0.410 4.370 3.960 0.000 0.000 0.214 123 G HA3 0.410 4.370 3.960 0.000 0.000 0.214 123 G C 0.565 175.469 174.900 0.007 0.000 1.177 123 G CA 1.012 46.112 45.100 0.000 0.000 0.794 123 G HN 1.085 nan 8.290 nan 0.000 0.532 124 G N -1.847 106.958 108.800 0.008 0.000 2.680 124 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 124 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 124 G C -2.040 172.873 174.900 0.021 0.000 1.355 124 G CA -0.383 44.726 45.100 0.014 0.000 0.903 124 G HN 0.361 nan 8.290 nan 0.000 0.474 125 V N 0.427 120.364 119.914 0.038 0.000 2.760 125 V HA 0.575 4.695 4.120 0.000 0.000 0.309 125 V C -0.661 175.482 176.094 0.081 0.000 1.077 125 V CA -0.546 61.791 62.300 0.061 0.000 0.910 125 V CB 1.841 33.724 31.823 0.098 0.000 1.008 125 V HN 0.661 nan 8.190 nan 0.000 0.424 126 I N 5.502 126.124 120.570 0.086 0.000 2.545 126 I HA 0.721 4.891 4.170 0.000 0.000 0.292 126 I C -0.488 175.741 176.117 0.187 0.000 1.040 126 I CA -0.532 60.858 61.300 0.149 0.000 1.068 126 I CB 1.938 39.977 38.000 0.065 0.000 1.251 126 I HN 0.734 nan 8.210 nan 0.000 0.424 127 M N 3.279 123.012 119.600 0.222 0.000 2.465 127 M HA 0.756 5.236 4.480 0.000 0.000 0.284 127 M C 0.099 176.306 176.300 -0.156 0.000 1.212 127 M CA -0.252 55.109 55.300 0.101 0.000 0.910 127 M CB 2.393 35.032 32.600 0.064 0.000 1.725 127 M HN 0.727 nan 8.290 nan 0.000 0.477 128 G N 1.509 110.205 108.800 -0.174 0.000 2.399 128 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 128 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 128 G C -0.441 174.249 174.900 -0.350 0.000 1.096 128 G CA -0.022 44.853 45.100 -0.375 0.000 0.650 128 G HN 0.771 nan 8.290 nan 0.000 0.512 129 F N 3.375 123.319 119.950 -0.011 0.000 2.466 129 F HA 0.546 5.073 4.527 0.000 0.000 0.363 129 F C 1.787 177.596 175.800 0.015 0.000 1.109 129 F CA -0.020 57.978 58.000 -0.004 0.000 1.161 129 F CB 0.340 39.337 39.000 -0.006 0.000 1.117 129 F HN 0.369 nan 8.300 nan 0.000 0.539 130 G N 4.475 113.361 108.800 0.143 0.000 1.876 130 G HA2 -0.179 3.781 3.960 0.000 0.000 0.432 130 G HA3 -0.179 3.781 3.960 0.000 0.000 0.432 130 G C -0.945 174.068 174.900 0.188 0.000 1.334 130 G CA 0.055 45.230 45.100 0.124 0.000 1.071 130 G HN 0.512 nan 8.290 nan 0.000 0.435 131 P HA -0.088 nan 4.420 nan 0.000 0.221 131 P C 1.990 179.415 177.300 0.208 0.000 1.145 131 P CA 0.624 63.840 63.100 0.194 0.000 0.795 131 P CB -0.110 31.638 31.700 0.080 0.000 0.775 132 L N 0.074 121.379 121.223 0.138 0.000 2.349 132 L HA -0.069 4.271 4.340 0.000 0.000 0.220 132 L C 2.019 178.911 176.870 0.037 0.000 1.130 132 L CA 2.026 56.904 54.840 0.064 0.000 0.791 132 L CB -1.647 40.447 42.059 0.059 0.000 0.918 132 L HN -0.018 nan 8.230 nan 0.000 0.444 133 G N -0.738 108.143 108.800 0.136 0.000 2.422 133 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 133 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 133 G C 1.191 176.051 174.900 -0.066 0.000 1.146 133 G CA 0.869 45.991 45.100 0.036 0.000 0.769 133 G HN 0.471 nan 8.290 nan 0.000 0.547 134 Y N 1.113 121.393 120.300 -0.033 0.000 2.314 134 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 134 Y C 2.732 178.541 175.900 -0.152 0.000 1.129 134 Y CA 0.978 59.054 58.100 -0.040 0.000 1.201 134 Y CB -0.253 38.228 38.460 0.034 0.000 0.999 134 Y HN 0.099 nan 8.280 nan 0.000 0.541 135 N N -0.129 118.487 118.700 -0.140 0.000 2.188 135 N HA -0.141 4.599 4.740 0.000 0.000 0.184 135 N C 1.724 176.947 175.510 -0.478 0.000 1.018 135 N CA 1.408 54.073 53.050 -0.643 0.000 0.858 135 N CB -0.419 37.458 38.487 -1.018 0.000 0.989 135 N HN 0.381 nan 8.380 nan 0.000 0.426 136 M N 0.287 119.718 119.600 -0.281 0.000 2.159 136 M HA -0.069 4.411 4.480 0.000 0.000 0.263 136 M C 2.150 178.380 176.300 -0.116 0.000 1.063 136 M CA 1.415 56.595 55.300 -0.200 0.000 1.110 136 M CB -0.215 32.228 32.600 -0.263 0.000 1.374 136 M HN 0.136 nan 8.290 nan 0.000 0.411 137 A N 0.433 123.193 122.820 -0.100 0.000 1.898 137 A HA -0.104 4.216 4.320 0.000 0.000 0.216 137 A C 2.116 179.701 177.584 0.001 0.000 1.181 137 A CA 1.295 53.302 52.037 -0.051 0.000 0.620 137 A CB -0.858 18.105 19.000 -0.062 0.000 0.819 137 A HN 0.427 nan 8.150 nan 0.000 0.442 138 L N -1.152 120.081 121.223 0.016 0.000 2.012 138 L HA -0.238 4.103 4.340 0.000 0.000 0.210 138 L C 2.850 179.811 176.870 0.152 0.000 1.073 138 L CA 1.889 56.793 54.840 0.107 0.000 0.748 138 L CB -0.432 41.732 42.059 0.176 0.000 0.891 138 L HN 0.564 nan 8.230 nan 0.000 0.431 139 M N -0.298 119.402 119.600 0.166 0.000 2.180 139 M HA -0.291 4.189 4.480 0.000 0.000 0.260 139 M C 2.461 178.809 176.300 0.081 0.000 1.071 139 M CA 2.417 57.819 55.300 0.170 0.000 1.096 139 M CB -0.290 32.396 32.600 0.143 0.000 1.276 139 M HN 0.295 nan 8.290 nan 0.000 0.426 140 A N 0.431 123.272 122.820 0.036 0.000 1.896 140 A HA -0.315 4.005 4.320 0.000 0.000 0.220 140 A C 2.108 179.706 177.584 0.024 0.000 1.206 140 A CA 2.595 54.642 52.037 0.017 0.000 0.647 140 A CB -0.973 18.023 19.000 -0.007 0.000 0.828 140 A HN 0.730 nan 8.150 nan 0.000 0.455 141 M N 0.405 120.023 119.600 0.030 0.000 2.065 141 M HA -0.150 4.330 4.480 0.000 0.000 0.259 141 M C 2.099 178.420 176.300 0.035 0.000 1.069 141 M CA 2.557 57.875 55.300 0.030 0.000 1.110 141 M CB -0.752 31.869 32.600 0.036 0.000 1.328 141 M HN 0.547 nan 8.290 nan 0.000 0.405 142 V N -0.988 118.957 119.914 0.052 0.000 2.490 142 V HA -0.187 3.933 4.120 0.000 0.000 0.250 142 V C 2.223 178.338 176.094 0.035 0.000 1.061 142 V CA 2.367 64.694 62.300 0.046 0.000 1.064 142 V CB -1.563 30.294 31.823 0.057 0.000 0.670 142 V HN 0.682 nan 8.190 nan 0.000 0.461 143 N N 0.426 119.147 118.700 0.035 0.000 2.396 143 N HA 0.030 4.770 4.740 0.000 0.000 0.180 143 N C 1.609 177.131 175.510 0.020 0.000 1.028 143 N CA 1.552 54.618 53.050 0.027 0.000 0.893 143 N CB -0.049 38.454 38.487 0.027 0.000 0.967 143 N HN 0.647 nan 8.380 nan 0.000 0.440 144 I N 0.112 120.691 120.570 0.015 0.000 2.429 144 I HA -0.121 4.049 4.170 0.000 0.000 0.247 144 I C 2.070 178.190 176.117 0.005 0.000 1.099 144 I CA 0.332 61.634 61.300 0.004 0.000 1.422 144 I CB -0.090 37.909 38.000 -0.003 0.000 1.112 144 I HN 0.013 nan 8.210 nan 0.000 0.430 145 L N 0.797 122.027 121.223 0.012 0.000 2.083 145 L HA -0.205 4.135 4.340 0.000 0.000 0.209 145 L C 2.842 179.725 176.870 0.021 0.000 1.083 145 L CA 1.349 56.198 54.840 0.014 0.000 0.752 145 L CB -0.670 41.400 42.059 0.019 0.000 0.899 145 L HN 0.250 nan 8.230 nan 0.000 0.433 146 A N -0.299 122.535 122.820 0.023 0.000 1.858 146 A HA -0.249 4.071 4.320 0.000 0.000 0.216 146 A C 2.161 179.767 177.584 0.037 0.000 1.190 146 A CA 1.691 53.745 52.037 0.028 0.000 0.617 146 A CB -0.495 18.520 19.000 0.025 0.000 0.827 146 A HN 0.408 nan 8.150 nan 0.000 0.443 147 E N -1.389 118.832 120.200 0.034 0.000 2.516 147 E HA 0.046 4.396 4.350 0.000 0.000 0.199 147 E C 1.593 178.228 176.600 0.059 0.000 1.069 147 E CA 0.234 56.663 56.400 0.048 0.000 0.876 147 E CB -0.098 29.622 29.700 0.033 0.000 0.843 147 E HN 0.656 nan 8.360 nan 0.000 0.530 148 M N -0.876 118.748 119.600 0.040 0.000 2.567 148 M HA 0.038 4.518 4.480 0.000 0.000 0.261 148 M C 1.995 178.352 176.300 0.094 0.000 1.180 148 M CA 0.425 55.744 55.300 0.031 0.000 1.143 148 M CB 0.458 33.048 32.600 -0.015 0.000 1.319 148 M HN -0.162 nan 8.290 nan 0.000 0.490 149 K N 0.381 120.827 120.400 0.077 0.000 2.400 149 K HA 0.144 4.464 4.320 0.000 0.000 0.194 149 K C 1.344 177.996 176.600 0.087 0.000 1.033 149 K CA 0.568 56.900 56.287 0.076 0.000 1.021 149 K CB 0.305 32.833 32.500 0.046 0.000 0.808 149 K HN 0.219 nan 8.250 nan 0.000 0.505 150 A N -0.015 122.867 122.820 0.103 0.000 2.238 150 A HA 0.049 4.369 4.320 0.000 0.000 0.210 150 A C 1.386 179.048 177.584 0.130 0.000 1.179 150 A CA 0.097 52.189 52.037 0.091 0.000 0.827 150 A CB -0.213 18.833 19.000 0.077 0.000 0.856 150 A HN 0.445 nan 8.150 nan 0.000 0.488 151 F N -0.432 119.520 119.950 0.004 0.000 2.602 151 F HA 0.175 4.702 4.527 0.000 0.000 0.284 151 F C 2.011 177.814 175.800 0.003 0.000 1.111 151 F CA 1.005 59.008 58.000 0.004 0.000 1.405 151 F CB -0.067 38.936 39.000 0.005 0.000 1.121 151 F HN 0.281 nan 8.300 nan 0.000 0.603 152 Q N 0.613 120.601 119.800 0.314 0.000 1.990 152 Q HA -0.249 4.091 4.340 0.000 0.000 0.200 152 Q C 2.151 178.191 176.000 0.068 0.000 0.980 152 Q CA 2.217 58.141 55.803 0.202 0.000 0.832 152 Q CB -0.352 28.472 28.738 0.142 0.000 0.897 152 Q HN 0.605 nan 8.270 nan 0.000 0.427 153 E N -0.856 119.369 120.200 0.043 0.000 2.285 153 E HA -0.076 4.274 4.350 0.000 0.000 0.194 153 E C 1.639 178.222 176.600 -0.029 0.000 0.997 153 E CA 0.605 57.009 56.400 0.007 0.000 0.845 153 E CB -0.021 29.686 29.700 0.012 0.000 0.782 153 E HN 0.458 nan 8.360 nan 0.000 0.491 154 A N 0.575 123.364 122.820 -0.053 0.000 2.070 154 A HA -0.129 4.191 4.320 0.000 0.000 0.220 154 A C 1.431 178.923 177.584 -0.152 0.000 1.159 154 A CA 0.948 52.923 52.037 -0.103 0.000 0.656 154 A CB -0.046 18.873 19.000 -0.136 0.000 0.800 154 A HN 0.264 nan 8.150 nan 0.000 0.453 155 Q N -1.419 118.275 119.800 -0.175 0.000 2.628 155 Q HA 0.302 4.642 4.340 0.000 0.000 0.397 155 Q C 0.374 176.328 176.000 -0.077 0.000 0.916 155 Q CA -0.104 55.599 55.803 -0.166 0.000 1.071 155 Q CB 0.609 29.181 28.738 -0.275 0.000 1.367 155 Q HN 0.610 nan 8.270 nan 0.000 0.404 156 K N -0.269 120.100 120.400 -0.053 0.000 2.631 156 K HA 0.125 4.445 4.320 0.000 0.000 0.200 156 K C 0.418 177.003 176.600 -0.025 0.000 1.481 156 K CA 0.289 56.560 56.287 -0.026 0.000 1.087 156 K CB 0.682 33.175 32.500 -0.012 0.000 1.502 156 K HN 0.119 nan 8.250 nan 0.000 0.560 157 N N 1.294 119.976 118.700 -0.031 0.000 2.314 157 N HA 0.045 4.785 4.740 0.000 0.000 0.200 157 N C -0.497 174.995 175.510 -0.030 0.000 1.135 157 N CA 0.009 53.043 53.050 -0.026 0.000 0.835 157 N CB 0.362 38.834 38.487 -0.024 0.000 0.989 157 N HN 0.171 nan 8.380 nan 0.000 0.478 158 N N 0.000 118.678 118.700 -0.037 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 158 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667