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 2pie_1_A DATA FIRST_RESID 9 DATA SEQUENCE GAHMAGGRSW CLRRVGMSAG WLLLEDGCEV TVGRGFGVTY QLVSKICPLM DATA SEQUENCE ISRNHCVLKQ NPEGQWTIMD NKSLNGVWLN RARLEPLRVY SIHQGDYIQL DATA SEQUENCE GVPLENKENA EYEYEVTEED WETIYPCLSP KN 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 9 G C 0.000 174.845 174.900 -0.092 0.000 0.946 9 G CA 0.000 45.055 45.100 -0.076 0.000 0.502 10 A N -0.429 122.324 122.820 -0.112 0.000 2.488 10 A HA 0.747 5.049 4.320 -0.029 0.000 0.295 10 A C -0.915 176.607 177.584 -0.103 0.000 1.045 10 A CA -0.625 51.360 52.037 -0.087 0.000 0.703 10 A CB 0.786 19.773 19.000 -0.022 0.000 1.271 10 A HN 0.876 nan 8.150 nan 0.000 0.400 11 H N 2.546 121.615 119.070 -0.001 0.000 2.848 11 H HA 0.129 4.668 4.556 -0.029 0.000 0.341 11 H C 1.467 176.781 175.328 -0.024 0.000 1.060 11 H CA -0.072 55.971 56.048 -0.008 0.000 1.444 11 H CB 0.636 30.404 29.762 0.010 0.000 1.446 11 H HN 0.643 nan 8.280 nan 0.000 0.583 12 M N 2.174 121.816 119.600 0.069 0.000 2.149 12 M HA -0.194 4.268 4.480 -0.029 0.000 0.261 12 M C 2.259 178.511 176.300 -0.081 0.000 1.064 12 M CA 1.498 56.760 55.300 -0.063 0.000 1.102 12 M CB -0.912 31.599 32.600 -0.148 0.000 1.369 12 M HN 0.832 nan 8.290 nan 0.000 0.408 13 A N -0.268 122.577 122.820 0.041 0.000 2.019 13 A HA 0.001 4.304 4.320 -0.029 0.000 0.219 13 A C 2.163 179.904 177.584 0.262 0.000 1.164 13 A CA 1.728 53.880 52.037 0.191 0.000 0.644 13 A CB -1.155 17.925 19.000 0.133 0.000 0.805 13 A HN 0.555 nan 8.150 nan 0.000 0.449 14 G N -0.490 108.412 108.800 0.171 0.000 3.124 14 G HA2 0.395 4.338 3.960 -0.029 0.000 0.212 14 G HA3 0.395 4.338 3.960 -0.029 0.000 0.212 14 G C 0.714 175.696 174.900 0.136 0.000 1.181 14 G CA 0.488 45.682 45.100 0.155 0.000 0.803 14 G HN 0.698 nan 8.290 nan 0.000 0.529 15 G N -0.277 108.600 108.800 0.129 0.000 2.621 15 G HA2 0.528 4.471 3.960 -0.029 0.000 0.271 15 G HA3 0.528 4.471 3.960 -0.029 0.000 0.271 15 G C -0.187 174.803 174.900 0.149 0.000 1.236 15 G CA -0.654 44.500 45.100 0.090 0.000 0.958 15 G HN 0.176 nan 8.290 nan 0.000 0.512 16 R N -1.103 119.458 120.500 0.102 0.000 2.854 16 R HA 0.732 5.055 4.340 -0.029 0.000 0.271 16 R C -1.140 175.218 176.300 0.095 0.000 0.994 16 R CA -0.637 55.517 56.100 0.089 0.000 0.945 16 R CB 2.070 32.377 30.300 0.013 0.000 1.194 16 R HN 0.511 nan 8.270 nan 0.000 0.476 17 S N 0.076 115.824 115.700 0.080 0.000 2.537 17 S HA 0.358 4.810 4.470 -0.029 0.000 0.271 17 S C -1.361 173.232 174.600 -0.011 0.000 1.148 17 S CA -0.834 57.433 58.200 0.111 0.000 0.868 17 S CB 1.242 64.581 63.200 0.231 0.000 1.115 17 S HN 0.420 nan 8.310 nan 0.000 0.461 18 W N 1.795 123.122 121.300 0.045 0.000 2.150 18 W HA 0.493 5.137 4.660 -0.027 0.000 0.341 18 W C 0.668 177.091 176.519 -0.160 0.000 1.276 18 W CA 0.070 57.352 57.345 -0.105 0.000 1.238 18 W CB 0.497 29.777 29.460 -0.299 0.000 1.128 18 W HN 0.875 nan 8.180 nan 0.000 0.581 19 C N 0.696 120.043 119.300 0.079 0.000 3.321 19 C HA 0.697 5.140 4.460 -0.029 0.000 0.329 19 C C -1.159 173.776 174.990 -0.093 0.000 1.394 19 C CA -1.571 57.440 59.018 -0.012 0.000 1.291 19 C CB 0.467 28.275 27.740 0.114 0.000 1.606 19 C HN 0.561 nan 8.230 nan 0.000 0.463 20 L N 2.341 123.468 121.223 -0.162 0.000 2.264 20 L HA 0.531 4.853 4.340 -0.029 0.000 0.287 20 L C 0.483 177.258 176.870 -0.159 0.000 1.039 20 L CA -0.209 54.510 54.840 -0.201 0.000 0.829 20 L CB 0.693 42.476 42.059 -0.460 0.000 1.211 20 L HN 0.807 nan 8.230 nan 0.000 0.427 21 R N 3.195 123.483 120.500 -0.355 0.000 2.267 21 R HA 0.215 4.538 4.340 -0.029 0.000 0.319 21 R C 0.029 175.990 176.300 -0.564 0.000 1.067 21 R CA -0.735 54.761 56.100 -1.008 0.000 0.936 21 R CB 0.661 30.265 30.300 -1.160 0.000 1.006 21 R HN 0.425 nan 8.270 nan 0.000 0.452 22 R N 3.830 123.997 120.500 -0.554 0.000 2.421 22 R HA 0.065 4.388 4.340 -0.029 0.000 0.305 22 R C -0.887 175.278 176.300 -0.225 0.000 1.039 22 R CA -0.081 55.880 56.100 -0.233 0.000 1.003 22 R CB 0.544 30.878 30.300 0.056 0.000 0.959 22 R HN 0.421 nan 8.270 nan 0.000 0.427 23 V N 5.609 125.394 119.914 -0.215 0.000 2.585 23 V HA 0.232 4.335 4.120 -0.029 0.000 0.296 23 V C 1.568 177.611 176.094 -0.086 0.000 1.035 23 V CA 1.301 63.533 62.300 -0.114 0.000 1.084 23 V CB 0.815 32.592 31.823 -0.077 0.000 0.953 23 V HN 1.044 nan 8.190 nan 0.000 0.483 24 G N 4.225 113.002 108.800 -0.038 0.000 2.179 24 G HA2 -0.254 3.688 3.960 -0.029 0.000 0.260 24 G HA3 -0.254 3.688 3.960 -0.029 0.000 0.260 24 G C -0.183 174.725 174.900 0.013 0.000 0.977 24 G CA 0.519 45.605 45.100 -0.023 0.000 0.641 24 G HN 0.575 nan 8.290 nan 0.000 0.533 25 M N -0.227 119.417 119.600 0.073 0.000 2.575 25 M HA 0.516 4.978 4.480 -0.029 0.000 0.284 25 M C 0.636 177.105 176.300 0.281 0.000 1.253 25 M CA -0.148 55.224 55.300 0.119 0.000 0.861 25 M CB 2.388 35.040 32.600 0.087 0.000 1.733 25 M HN 0.369 nan 8.290 nan 0.000 0.462 26 S N -0.309 115.479 115.700 0.146 0.000 2.526 26 S HA 0.759 5.211 4.470 -0.029 0.000 0.247 26 S C -0.228 174.275 174.600 -0.163 0.000 1.076 26 S CA -0.363 57.844 58.200 0.012 0.000 1.105 26 S CB -0.216 62.935 63.200 -0.081 0.000 0.793 26 S HN 0.740 nan 8.310 nan 0.000 0.458 27 A N -0.345 122.474 122.820 -0.001 0.000 2.609 27 A HA 0.824 5.127 4.320 -0.029 0.000 0.291 27 A C 0.729 178.427 177.584 0.191 0.000 1.096 27 A CA -0.298 51.727 52.037 -0.020 0.000 0.684 27 A CB 0.290 19.286 19.000 -0.006 0.000 1.282 27 A HN 1.416 nan 8.150 nan 0.000 0.412 28 G N -1.241 107.652 108.800 0.155 0.000 2.153 28 G HA2 -0.222 3.721 3.960 -0.029 0.000 0.252 28 G HA3 -0.222 3.721 3.960 -0.029 0.000 0.252 28 G C -0.040 175.075 174.900 0.357 0.000 0.994 28 G CA 0.692 45.932 45.100 0.233 0.000 0.698 28 G HN 1.020 nan 8.290 nan 0.000 0.521 29 W N -0.169 121.131 121.300 0.000 0.000 2.150 29 W HA 0.656 5.299 4.660 -0.029 0.000 0.341 29 W C 0.763 177.157 176.519 -0.208 0.000 1.276 29 W CA -0.862 56.469 57.345 -0.023 0.000 1.238 29 W CB 0.261 29.701 29.460 -0.033 0.000 1.128 29 W HN 0.088 nan 8.180 nan 0.000 0.581 30 L N 4.067 125.228 121.223 -0.103 0.000 2.325 30 L HA 0.351 4.674 4.340 -0.029 0.000 0.281 30 L C -0.321 176.452 176.870 -0.162 0.000 1.004 30 L CA -1.300 53.214 54.840 -0.543 0.000 0.823 30 L CB 1.057 42.656 42.059 -0.767 0.000 1.236 30 L HN 0.117 nan 8.230 nan 0.000 0.415 31 L N 4.524 125.791 121.223 0.074 0.000 2.380 31 L HA 0.268 4.591 4.340 -0.029 0.000 0.273 31 L C -0.326 176.597 176.870 0.088 0.000 1.138 31 L CA 0.354 55.308 54.840 0.189 0.000 0.832 31 L CB 0.662 42.925 42.059 0.340 0.000 1.124 31 L HN 0.458 nan 8.230 nan 0.000 0.454 32 L N 5.534 126.703 121.223 -0.089 0.000 2.360 32 L HA 0.375 4.697 4.340 -0.029 0.000 0.265 32 L C 0.182 177.045 176.870 -0.012 0.000 1.066 32 L CA -0.262 54.313 54.840 -0.442 0.000 0.929 32 L CB 0.492 41.774 42.059 -1.295 0.000 1.306 32 L HN 0.647 nan 8.230 nan 0.000 0.434 33 E N 1.921 122.257 120.200 0.226 0.000 2.316 33 E HA -0.000 4.332 4.350 -0.029 0.000 0.275 33 E C -0.413 176.466 176.600 0.466 0.000 1.029 33 E CA -0.651 55.927 56.400 0.298 0.000 0.871 33 E CB 0.965 30.786 29.700 0.202 0.000 1.022 33 E HN 0.388 nan 8.360 nan 0.000 0.418 34 D N 2.903 123.539 120.400 0.392 0.000 2.533 34 D HA 0.075 4.698 4.640 -0.029 0.000 0.236 34 D C 0.898 177.296 176.300 0.165 0.000 1.137 34 D CA 2.016 56.209 54.000 0.323 0.000 0.867 34 D CB 0.313 41.244 40.800 0.219 0.000 1.170 34 D HN 0.682 nan 8.370 nan 0.000 0.474 35 G N 2.289 111.117 108.800 0.046 0.000 2.179 35 G HA2 -0.265 3.677 3.960 -0.029 0.000 0.260 35 G HA3 -0.265 3.677 3.960 -0.029 0.000 0.260 35 G C 0.297 175.208 174.900 0.018 0.000 0.977 35 G CA 0.252 45.344 45.100 -0.014 0.000 0.641 35 G HN 0.674 nan 8.290 nan 0.000 0.533 36 C N 0.334 119.702 119.300 0.112 0.000 2.454 36 C HA 0.705 5.148 4.460 -0.029 0.000 0.336 36 C C 0.357 175.454 174.990 0.178 0.000 1.189 36 C CA -0.881 58.221 59.018 0.140 0.000 1.877 36 C CB 1.665 29.514 27.740 0.181 0.000 2.348 36 C HN 0.493 nan 8.230 nan 0.000 0.508 37 E N 0.937 121.210 120.200 0.122 0.000 2.109 37 E HA 0.438 4.771 4.350 -0.029 0.000 0.278 37 E C -1.213 175.469 176.600 0.136 0.000 0.954 37 E CA -0.185 56.292 56.400 0.129 0.000 0.779 37 E CB 1.393 31.131 29.700 0.063 0.000 1.093 37 E HN 0.408 nan 8.360 nan 0.000 0.401 38 V N 3.672 123.695 119.914 0.182 0.000 2.328 38 V HA 0.222 4.325 4.120 -0.029 0.000 0.278 38 V C 0.303 176.466 176.094 0.116 0.000 1.021 38 V CA -0.662 61.726 62.300 0.146 0.000 0.838 38 V CB 1.187 33.117 31.823 0.178 0.000 0.999 38 V HN 0.739 nan 8.190 nan 0.000 0.447 39 T N 2.412 117.016 114.554 0.083 0.000 2.902 39 T HA 0.824 5.157 4.350 -0.029 0.000 0.283 39 T C -0.626 174.126 174.700 0.086 0.000 1.009 39 T CA -0.705 61.439 62.100 0.073 0.000 1.051 39 T CB 1.888 70.787 68.868 0.051 0.000 0.999 39 T HN 0.299 nan 8.240 nan 0.000 0.474 40 V N 1.424 121.382 119.914 0.073 0.000 2.760 40 V HA 0.925 5.028 4.120 -0.029 0.000 0.309 40 V C 0.506 176.627 176.094 0.045 0.000 1.077 40 V CA -0.200 62.133 62.300 0.055 0.000 0.910 40 V CB 1.450 33.269 31.823 -0.007 0.000 1.008 40 V HN 1.497 nan 8.190 nan 0.000 0.424 41 G N 3.663 112.469 108.800 0.009 0.000 2.342 41 G HA2 0.385 4.328 3.960 -0.029 0.000 0.297 41 G HA3 0.385 4.328 3.960 -0.029 0.000 0.297 41 G C -0.252 174.621 174.900 -0.045 0.000 1.313 41 G CA -0.140 44.967 45.100 0.011 0.000 0.830 41 G HN 0.775 nan 8.290 nan 0.000 0.506 42 R N -0.573 119.896 120.500 -0.050 0.000 2.334 42 R HA 0.388 4.710 4.340 -0.029 0.000 0.216 42 R C 1.045 177.226 176.300 -0.197 0.000 0.905 42 R CA 0.586 56.626 56.100 -0.100 0.000 1.064 42 R CB 0.353 30.611 30.300 -0.069 0.000 1.046 42 R HN 0.685 nan 8.270 nan 0.000 0.508 43 G N 0.192 108.894 108.800 -0.164 0.000 2.563 43 G HA2 0.229 4.171 3.960 -0.029 0.000 0.283 43 G HA3 0.229 4.171 3.960 -0.029 0.000 0.283 43 G C -0.464 174.293 174.900 -0.238 0.000 1.309 43 G CA -0.775 44.176 45.100 -0.248 0.000 1.022 43 G HN 0.128 nan 8.290 nan 0.000 0.501 44 F N -0.167 119.798 119.950 0.025 0.000 2.776 44 F HA 0.217 4.728 4.527 -0.027 0.000 0.300 44 F C 2.441 178.249 175.800 0.014 0.000 1.116 44 F CA 0.439 58.451 58.000 0.020 0.000 1.375 44 F CB 0.417 39.428 39.000 0.018 0.000 1.109 44 F HN 0.464 nan 8.300 nan 0.000 0.585 45 G N -0.080 108.816 108.800 0.160 0.000 2.939 45 G HA2 0.211 4.154 3.960 -0.029 0.000 0.210 45 G HA3 0.211 4.154 3.960 -0.029 0.000 0.210 45 G C 0.533 175.468 174.900 0.058 0.000 1.160 45 G CA 0.514 45.672 45.100 0.098 0.000 0.770 45 G HN 0.123 nan 8.290 nan 0.000 0.543 46 V N -2.252 117.691 119.914 0.048 0.000 3.036 46 V HA 0.473 4.576 4.120 -0.029 0.000 0.308 46 V C 1.418 177.508 176.094 -0.006 0.000 1.070 46 V CA 0.175 62.492 62.300 0.027 0.000 1.056 46 V CB 0.901 32.744 31.823 0.033 0.000 1.084 46 V HN 0.048 nan 8.190 nan 0.000 0.471 47 T N 0.960 115.491 114.554 -0.038 0.000 2.708 47 T HA -0.025 4.307 4.350 -0.029 0.000 0.266 47 T C 0.087 174.588 174.700 -0.331 0.000 1.037 47 T CA 2.083 64.072 62.100 -0.185 0.000 1.146 47 T CB -0.421 68.326 68.868 -0.201 0.000 0.865 47 T HN 0.678 nan 8.240 nan 0.000 0.435 48 Y N 1.124 121.431 120.300 0.012 0.000 2.338 48 Y HA 0.452 4.983 4.550 -0.032 0.000 0.328 48 Y C 0.073 175.963 175.900 -0.017 0.000 0.965 48 Y CA -1.382 56.721 58.100 0.004 0.000 1.208 48 Y CB 1.142 39.594 38.460 -0.014 0.000 1.132 48 Y HN 0.018 nan 8.280 nan 0.000 0.469 49 Q N 4.516 124.397 119.800 0.136 0.000 2.314 49 Q HA 0.437 4.760 4.340 -0.029 0.000 0.257 49 Q C -1.223 174.801 176.000 0.040 0.000 0.975 49 Q CA -0.419 55.415 55.803 0.050 0.000 0.933 49 Q CB 0.688 29.445 28.738 0.031 0.000 1.195 49 Q HN 0.712 nan 8.270 nan 0.000 0.426 50 L N 4.106 125.304 121.223 -0.042 0.000 2.326 50 L HA 0.433 4.756 4.340 -0.029 0.000 0.278 50 L C -0.619 176.251 176.870 -0.001 0.000 1.092 50 L CA -0.774 54.011 54.840 -0.092 0.000 0.810 50 L CB 1.339 43.129 42.059 -0.448 0.000 1.153 50 L HN 0.398 nan 8.230 nan 0.000 0.439 51 V N 2.236 122.213 119.914 0.105 0.000 2.443 51 V HA 0.250 4.353 4.120 -0.029 0.000 0.293 51 V C -0.130 176.070 176.094 0.177 0.000 1.021 51 V CA -0.382 61.981 62.300 0.105 0.000 0.848 51 V CB 1.733 33.602 31.823 0.075 0.000 0.998 51 V HN 0.795 nan 8.190 nan 0.000 0.424 52 S N 3.766 119.566 115.700 0.166 0.000 2.437 52 S HA 0.388 4.841 4.470 -0.029 0.000 0.305 52 S C 0.835 175.473 174.600 0.063 0.000 1.109 52 S CA -0.582 57.698 58.200 0.133 0.000 1.099 52 S CB 1.399 64.697 63.200 0.162 0.000 1.004 52 S HN 0.832 nan 8.310 nan 0.000 0.475 53 K N 4.265 124.685 120.400 0.032 0.000 2.076 53 K HA 0.064 4.366 4.320 -0.029 0.000 0.204 53 K C 1.537 178.139 176.600 0.004 0.000 1.051 53 K CA 1.185 57.482 56.287 0.016 0.000 0.949 53 K CB -0.170 32.334 32.500 0.007 0.000 0.726 53 K HN 0.795 nan 8.250 nan 0.000 0.443 54 I N 0.095 120.656 120.570 -0.015 0.000 2.252 54 I HA -0.216 3.937 4.170 -0.029 0.000 0.245 54 I C 1.089 177.200 176.117 -0.010 0.000 1.102 54 I CA 0.533 61.818 61.300 -0.026 0.000 1.385 54 I CB 0.170 38.133 38.000 -0.061 0.000 1.064 54 I HN 0.217 nan 8.210 nan 0.000 0.414 55 C N 1.287 120.591 119.300 0.006 0.000 3.384 55 C HA 0.338 4.781 4.460 -0.029 0.000 0.294 55 C C -1.546 173.475 174.990 0.052 0.000 1.062 55 C CA -1.249 57.784 59.018 0.025 0.000 1.325 55 C CB -0.138 27.614 27.740 0.021 0.000 1.793 55 C HN 0.088 nan 8.230 nan 0.000 0.563 56 P HA -0.087 nan 4.420 nan 0.000 0.216 56 P C 0.832 178.165 177.300 0.055 0.000 1.150 56 P CA 1.601 64.732 63.100 0.051 0.000 0.843 56 P CB 0.142 31.863 31.700 0.035 0.000 0.787 57 L N -2.739 118.515 121.223 0.053 0.000 2.872 57 L HA 0.285 4.607 4.340 -0.029 0.000 0.245 57 L C 1.802 178.717 176.870 0.074 0.000 1.211 57 L CA -0.233 54.639 54.840 0.054 0.000 1.013 57 L CB -0.301 41.783 42.059 0.041 0.000 1.326 57 L HN -0.035 nan 8.230 nan 0.000 0.525 58 M N 0.433 120.089 119.600 0.093 0.000 2.123 58 M HA 0.027 4.490 4.480 -0.029 0.000 0.263 58 M C 0.844 177.243 176.300 0.166 0.000 1.069 58 M CA 1.736 57.108 55.300 0.121 0.000 1.133 58 M CB 0.244 32.918 32.600 0.124 0.000 1.356 58 M HN -0.078 nan 8.290 nan 0.000 0.415 59 I N 1.302 121.963 120.570 0.152 0.000 2.474 59 I HA 0.124 4.277 4.170 -0.029 0.000 0.287 59 I C 0.369 176.613 176.117 0.213 0.000 1.048 59 I CA -0.066 61.339 61.300 0.174 0.000 1.383 59 I CB 0.508 38.495 38.000 -0.021 0.000 1.412 59 I HN 0.180 nan 8.210 nan 0.000 0.531 60 S N 5.882 121.816 115.700 0.390 0.000 2.593 60 S HA 0.235 4.687 4.470 -0.029 0.000 0.269 60 S C 1.429 176.086 174.600 0.096 0.000 1.334 60 S CA -0.513 57.776 58.200 0.149 0.000 1.015 60 S CB 0.936 64.138 63.200 0.003 0.000 0.912 60 S HN 0.485 nan 8.310 nan 0.000 0.541 61 R N 1.285 121.805 120.500 0.032 0.000 2.103 61 R HA -0.091 4.232 4.340 -0.029 0.000 0.242 61 R C -0.199 176.111 176.300 0.017 0.000 1.142 61 R CA 1.351 57.451 56.100 -0.000 0.000 0.960 61 R CB -0.181 30.113 30.300 -0.010 0.000 0.858 61 R HN 0.516 nan 8.270 nan 0.000 0.439 62 N N -0.720 117.998 118.700 0.029 0.000 2.573 62 N HA 0.097 4.820 4.740 -0.029 0.000 0.262 62 N C -0.511 175.028 175.510 0.049 0.000 1.029 62 N CA -0.166 52.908 53.050 0.040 0.000 0.882 62 N CB 1.459 39.961 38.487 0.024 0.000 1.204 62 N HN 0.133 nan 8.380 nan 0.000 0.519 63 H N 0.769 119.837 119.070 -0.003 0.000 2.406 63 H HA 0.334 4.893 4.556 0.005 0.000 0.304 63 H C 0.226 175.559 175.328 0.008 0.000 1.042 63 H CA 0.728 56.778 56.048 0.003 0.000 1.360 63 H CB 0.518 30.277 29.762 -0.004 0.000 1.448 63 H HN 0.637 nan 8.280 nan 0.000 0.553 64 C N -0.920 118.491 119.300 0.185 0.000 3.318 64 C HA 0.756 5.198 4.460 -0.029 0.000 0.322 64 C C -1.175 173.865 174.990 0.083 0.000 1.398 64 C CA -1.057 58.035 59.018 0.122 0.000 1.339 64 C CB 1.564 29.397 27.740 0.155 0.000 1.668 64 C HN 0.096 nan 8.230 nan 0.000 0.462 65 V N 1.533 121.491 119.914 0.073 0.000 2.638 65 V HA 0.661 4.763 4.120 -0.029 0.000 0.306 65 V C -0.692 175.457 176.094 0.091 0.000 1.052 65 V CA -0.280 62.064 62.300 0.074 0.000 0.885 65 V CB 1.483 33.342 31.823 0.060 0.000 0.999 65 V HN 0.825 nan 8.190 nan 0.000 0.424 66 L N 5.296 126.594 121.223 0.125 0.000 2.346 66 L HA 0.833 5.156 4.340 -0.029 0.000 0.276 66 L C -0.297 176.772 176.870 0.332 0.000 1.006 66 L CA -0.176 54.788 54.840 0.206 0.000 0.817 66 L CB 1.781 43.930 42.059 0.151 0.000 1.272 66 L HN 0.841 nan 8.230 nan 0.000 0.421 67 K N 1.566 122.151 120.400 0.309 0.000 2.587 67 K HA 0.465 4.767 4.320 -0.029 0.000 0.276 67 K C -1.606 174.821 176.600 -0.289 0.000 0.956 67 K CA -1.031 55.289 56.287 0.055 0.000 0.857 67 K CB 1.313 33.812 32.500 -0.003 0.000 1.431 67 K HN 0.423 nan 8.250 nan 0.000 0.420 68 Q N 1.801 121.144 119.800 -0.762 0.000 2.314 68 Q HA 0.118 4.440 4.340 -0.029 0.000 0.258 68 Q C -0.082 175.703 176.000 -0.359 0.000 0.954 68 Q CA -0.582 54.782 55.803 -0.732 0.000 0.890 68 Q CB 0.797 28.984 28.738 -0.917 0.000 1.210 68 Q HN 0.670 nan 8.270 nan 0.000 0.410 69 N N 2.234 120.772 118.700 -0.270 0.000 2.347 69 N HA 0.121 4.844 4.740 -0.029 0.000 0.253 69 N C -2.171 173.246 175.510 -0.155 0.000 1.274 69 N CA -1.617 51.331 53.050 -0.170 0.000 0.941 69 N CB -0.256 38.154 38.487 -0.128 0.000 1.200 69 N HN 0.156 nan 8.380 nan 0.000 0.514 70 P HA -0.104 nan 4.420 nan 0.000 0.222 70 P C 0.258 177.507 177.300 -0.085 0.000 1.142 70 P CA 1.332 64.378 63.100 -0.091 0.000 0.788 70 P CB 0.120 31.779 31.700 -0.068 0.000 0.767 71 E N -1.895 118.252 120.200 -0.089 0.000 2.489 71 E HA 0.168 4.501 4.350 -0.029 0.000 0.193 71 E C 1.168 177.711 176.600 -0.094 0.000 1.057 71 E CA 0.412 56.767 56.400 -0.074 0.000 0.866 71 E CB -0.219 29.449 29.700 -0.054 0.000 0.916 71 E HN 0.176 nan 8.360 nan 0.000 0.500 72 G N 2.100 110.809 108.800 -0.151 0.000 2.157 72 G HA2 -0.293 3.650 3.960 -0.029 0.000 0.239 72 G HA3 -0.293 3.650 3.960 -0.029 0.000 0.239 72 G C 0.167 174.903 174.900 -0.274 0.000 0.982 72 G CA 0.246 45.227 45.100 -0.198 0.000 0.650 72 G HN 0.259 nan 8.290 nan 0.000 0.527 73 Q N -0.074 119.574 119.800 -0.254 0.000 2.256 73 Q HA 0.551 4.874 4.340 -0.029 0.000 0.254 73 Q C 0.140 175.918 176.000 -0.370 0.000 0.916 73 Q CA -0.823 54.824 55.803 -0.260 0.000 0.932 73 Q CB 0.315 28.966 28.738 -0.144 0.000 1.207 73 Q HN 0.306 nan 8.270 nan 0.000 0.426 74 W N 2.755 123.839 121.300 -0.360 0.000 2.193 74 W HA 0.257 4.897 4.660 -0.034 0.000 0.338 74 W C 0.486 176.836 176.519 -0.281 0.000 1.310 74 W CA 0.429 57.571 57.345 -0.339 0.000 1.243 74 W CB 0.739 29.905 29.460 -0.489 0.000 1.165 74 W HN 0.695 nan 8.180 nan 0.000 0.566 75 T N 1.407 116.018 114.554 0.094 0.000 2.883 75 T HA 0.750 5.082 4.350 -0.029 0.000 0.296 75 T C -1.227 173.537 174.700 0.106 0.000 1.117 75 T CA -0.952 61.175 62.100 0.045 0.000 1.006 75 T CB 1.896 70.763 68.868 -0.002 0.000 1.191 75 T HN 0.442 nan 8.240 nan 0.000 0.508 76 I N 1.735 122.362 120.570 0.095 0.000 2.785 76 I HA 0.732 4.885 4.170 -0.029 0.000 0.302 76 I C -1.291 174.907 176.117 0.136 0.000 1.069 76 I CA -1.471 59.887 61.300 0.097 0.000 1.045 76 I CB 2.054 40.088 38.000 0.058 0.000 1.236 76 I HN 0.890 nan 8.210 nan 0.000 0.429 77 M N 5.831 125.496 119.600 0.109 0.000 2.378 77 M HA 0.346 4.809 4.480 -0.029 0.000 0.289 77 M C -2.042 174.303 176.300 0.076 0.000 1.136 77 M CA -0.478 54.892 55.300 0.116 0.000 0.917 77 M CB 1.761 34.408 32.600 0.078 0.000 1.669 77 M HN 0.611 nan 8.290 nan 0.000 0.461 78 D N 3.081 123.516 120.400 0.059 0.000 2.339 78 D HA 0.130 4.753 4.640 -0.029 0.000 0.256 78 D C -0.378 175.911 176.300 -0.019 0.000 1.214 78 D CA 0.452 54.455 54.000 0.004 0.000 0.877 78 D CB 0.426 41.201 40.800 -0.041 0.000 1.111 78 D HN 0.590 nan 8.370 nan 0.000 0.478 79 N N 3.662 122.340 118.700 -0.036 0.000 3.259 79 N HA 0.019 4.742 4.740 -0.029 0.000 0.308 79 N C -0.454 175.013 175.510 -0.071 0.000 1.334 79 N CA -0.092 52.936 53.050 -0.036 0.000 1.202 79 N CB -0.539 37.941 38.487 -0.013 0.000 1.485 79 N HN 0.432 nan 8.380 nan 0.000 0.549 80 K N -0.706 119.649 120.400 -0.075 0.000 3.035 80 K HA -0.188 4.115 4.320 -0.029 0.000 0.262 80 K C -0.266 176.258 176.600 -0.127 0.000 1.024 80 K CA 0.664 56.903 56.287 -0.081 0.000 0.748 80 K CB -2.075 30.395 32.500 -0.051 0.000 1.247 80 K HN 0.597 nan 8.250 nan 0.000 0.482 81 S N -0.192 115.374 115.700 -0.222 0.000 2.573 81 S HA 0.143 4.596 4.470 -0.029 0.000 0.277 81 S C 1.199 175.685 174.600 -0.189 0.000 1.346 81 S CA -0.509 57.478 58.200 -0.356 0.000 1.034 81 S CB 1.345 63.988 63.200 -0.928 0.000 0.879 81 S HN 0.325 nan 8.310 nan 0.000 0.528 82 L N 1.697 122.850 121.223 -0.116 0.000 2.027 82 L HA 0.061 4.383 4.340 -0.029 0.000 0.206 82 L C 1.663 178.544 176.870 0.019 0.000 1.074 82 L CA 1.770 56.594 54.840 -0.027 0.000 0.745 82 L CB -0.875 41.190 42.059 0.010 0.000 0.898 82 L HN 0.770 nan 8.230 nan 0.000 0.433 83 N N -0.066 118.680 118.700 0.076 0.000 2.236 83 N HA 0.263 4.986 4.740 -0.029 0.000 0.196 83 N C 0.551 176.230 175.510 0.283 0.000 1.114 83 N CA 0.823 53.986 53.050 0.188 0.000 0.859 83 N CB 0.606 39.228 38.487 0.226 0.000 0.982 83 N HN 0.437 nan 8.380 nan 0.000 0.493 84 G N 0.091 108.976 108.800 0.141 0.000 2.662 84 G HA2 -0.140 3.803 3.960 -0.029 0.000 0.686 84 G HA3 -0.140 3.803 3.960 -0.029 0.000 0.686 84 G C -1.230 173.817 174.900 0.245 0.000 1.271 84 G CA -0.832 44.285 45.100 0.029 0.000 0.816 84 G HN -0.005 nan 8.290 nan 0.000 0.608 85 V N 1.035 120.949 119.914 0.000 0.000 2.656 85 V HA 0.799 4.901 4.120 -0.029 0.000 0.307 85 V C -0.314 175.745 176.094 -0.058 0.000 1.051 85 V CA -0.671 61.709 62.300 0.134 0.000 0.893 85 V CB 2.142 34.012 31.823 0.079 0.000 0.999 85 V HN 0.730 nan 8.190 nan 0.000 0.426 86 W N 4.649 125.960 121.300 0.018 0.000 2.656 86 W HA 0.604 5.252 4.660 -0.020 0.000 0.327 86 W C -1.197 175.311 176.519 -0.018 0.000 1.041 86 W CA -0.763 56.572 57.345 -0.017 0.000 1.229 86 W CB 2.318 31.781 29.460 0.006 0.000 1.397 86 W HN 0.386 nan 8.180 nan 0.000 0.479 87 L N 5.776 127.072 121.223 0.122 0.000 2.298 87 L HA 0.370 4.692 4.340 -0.029 0.000 0.284 87 L C 0.275 177.221 176.870 0.127 0.000 1.013 87 L CA -0.330 54.553 54.840 0.072 0.000 0.824 87 L CB 0.578 42.589 42.059 -0.080 0.000 1.221 87 L HN 0.465 nan 8.230 nan 0.000 0.418 88 N N 5.011 123.814 118.700 0.173 0.000 2.688 88 N HA -0.263 4.459 4.740 -0.029 0.000 0.258 88 N C -0.262 175.343 175.510 0.158 0.000 1.016 88 N CA 1.239 54.393 53.050 0.174 0.000 0.747 88 N CB -0.847 37.728 38.487 0.146 0.000 0.895 88 N HN 0.894 nan 8.380 nan 0.000 0.543 89 R N -3.487 117.122 120.500 0.182 0.000 3.209 89 R HA -0.090 4.233 4.340 -0.029 0.000 0.252 89 R C -0.666 175.818 176.300 0.307 0.000 0.958 89 R CA 1.258 57.465 56.100 0.179 0.000 0.651 89 R CB -2.291 28.047 30.300 0.063 0.000 1.142 89 R HN 0.809 nan 8.270 nan 0.000 0.441 90 A N 0.859 123.978 122.820 0.499 0.000 2.547 90 A HA 0.592 4.894 4.320 -0.029 0.000 0.298 90 A C -0.759 176.743 177.584 -0.137 0.000 1.062 90 A CA -0.749 51.446 52.037 0.264 0.000 0.748 90 A CB 1.356 20.409 19.000 0.089 0.000 1.288 90 A HN 0.451 nan 8.150 nan 0.000 0.396 91 R N 2.061 122.260 120.500 -0.502 0.000 2.347 91 R HA 0.527 4.849 4.340 -0.029 0.000 0.304 91 R C -0.638 175.331 176.300 -0.552 0.000 1.072 91 R CA -0.089 55.390 56.100 -1.035 0.000 0.980 91 R CB -0.086 29.697 30.300 -0.863 0.000 0.986 91 R HN 0.628 nan 8.270 nan 0.000 0.448 92 L N 3.871 124.757 121.223 -0.562 0.000 2.417 92 L HA 0.212 4.534 4.340 -0.029 0.000 0.268 92 L C 0.466 177.232 176.870 -0.174 0.000 1.158 92 L CA -0.181 54.399 54.840 -0.434 0.000 0.819 92 L CB 0.867 42.641 42.059 -0.474 0.000 1.112 92 L HN 0.617 nan 8.230 nan 0.000 0.458 93 E N 3.385 123.628 120.200 0.071 0.000 2.324 93 E HA 0.152 4.484 4.350 -0.029 0.000 0.271 93 E C -2.231 174.410 176.600 0.067 0.000 1.028 93 E CA -1.845 54.594 56.400 0.066 0.000 0.890 93 E CB 0.350 30.113 29.700 0.105 0.000 1.004 93 E HN 0.302 nan 8.360 nan 0.000 0.431 94 P HA -0.101 nan 4.420 nan 0.000 0.262 94 P C 0.281 177.588 177.300 0.012 0.000 1.182 94 P CA 0.635 63.729 63.100 -0.009 0.000 0.761 94 P CB 0.358 32.036 31.700 -0.036 0.000 0.795 95 L N -1.704 119.530 121.223 0.019 0.000 5.081 95 L HA -0.283 4.039 4.340 -0.029 0.000 0.423 95 L C 0.980 177.853 176.870 0.004 0.000 1.019 95 L CA 0.589 55.435 54.840 0.010 0.000 1.223 95 L CB -1.068 40.986 42.059 -0.008 0.000 1.940 95 L HN 0.489 nan 8.230 nan 0.000 0.675 96 R N 1.188 121.700 120.500 0.020 0.000 2.490 96 R HA 0.464 4.787 4.340 -0.029 0.000 0.280 96 R C -0.197 176.046 176.300 -0.095 0.000 1.077 96 R CA -0.299 55.746 56.100 -0.092 0.000 1.065 96 R CB 1.032 31.227 30.300 -0.175 0.000 1.003 96 R HN -0.014 nan 8.270 nan 0.000 0.470 97 V N 5.685 125.485 119.914 -0.190 0.000 2.432 97 V HA 0.234 4.337 4.120 -0.029 0.000 0.275 97 V C -0.864 175.091 176.094 -0.231 0.000 1.043 97 V CA -0.241 61.998 62.300 -0.102 0.000 0.925 97 V CB 0.783 32.558 31.823 -0.081 0.000 0.985 97 V HN 0.636 nan 8.190 nan 0.000 0.466 98 Y N 1.841 122.125 120.300 -0.027 0.000 2.350 98 Y HA 0.423 4.951 4.550 -0.037 0.000 0.338 98 Y C 0.800 176.667 175.900 -0.056 0.000 0.961 98 Y CA -0.508 57.576 58.100 -0.027 0.000 1.100 98 Y CB 1.955 40.406 38.460 -0.015 0.000 1.179 98 Y HN 0.579 nan 8.280 nan 0.000 0.454 99 S N 4.685 120.418 115.700 0.055 0.000 2.562 99 S HA 0.437 4.889 4.470 -0.029 0.000 0.281 99 S C -0.197 174.266 174.600 -0.229 0.000 1.333 99 S CA -0.470 57.663 58.200 -0.110 0.000 1.052 99 S CB -0.072 63.061 63.200 -0.113 0.000 0.884 99 S HN 0.566 nan 8.310 nan 0.000 0.506 100 I N 0.402 120.732 120.570 -0.400 0.000 2.509 100 I HA 0.709 4.862 4.170 -0.029 0.000 0.293 100 I C -0.864 174.886 176.117 -0.613 0.000 1.020 100 I CA -0.873 60.208 61.300 -0.366 0.000 1.088 100 I CB 1.617 39.522 38.000 -0.158 0.000 1.267 100 I HN 0.541 nan 8.210 nan 0.000 0.430 101 H N 1.757 120.807 119.070 -0.033 0.000 2.834 101 H HA 0.403 4.942 4.556 -0.028 0.000 0.369 101 H C -0.804 174.599 175.328 0.124 0.000 1.174 101 H CA -0.794 55.263 56.048 0.015 0.000 1.165 101 H CB 1.266 31.058 29.762 0.051 0.000 1.820 101 H HN 0.619 nan 8.280 nan 0.000 0.558 102 Q N 0.774 120.838 119.800 0.439 0.000 2.308 102 Q HA 0.174 4.496 4.340 -0.029 0.000 0.313 102 Q C 1.035 177.123 176.000 0.147 0.000 1.075 102 Q CA 1.538 57.552 55.803 0.352 0.000 0.995 102 Q CB -0.286 28.629 28.738 0.295 0.000 1.107 102 Q HN 0.943 nan 8.270 nan 0.000 0.380 103 G N 3.299 112.110 108.800 0.018 0.000 2.195 103 G HA2 -0.229 3.713 3.960 -0.029 0.000 0.246 103 G HA3 -0.229 3.713 3.960 -0.029 0.000 0.246 103 G C -0.316 174.446 174.900 -0.230 0.000 0.984 103 G CA 0.002 45.037 45.100 -0.109 0.000 0.633 103 G HN 0.680 nan 8.290 nan 0.000 0.525 104 D N -0.041 120.283 120.400 -0.126 0.000 2.399 104 D HA 0.492 5.114 4.640 -0.029 0.000 0.241 104 D C 0.104 176.220 176.300 -0.306 0.000 1.133 104 D CA 0.433 54.379 54.000 -0.090 0.000 0.890 104 D CB 0.356 41.165 40.800 0.015 0.000 1.201 104 D HN 0.262 nan 8.370 nan 0.000 0.432 105 Y N 0.452 120.785 120.300 0.056 0.000 2.377 105 Y HA 0.480 5.011 4.550 -0.031 0.000 0.339 105 Y C 0.292 176.237 175.900 0.075 0.000 1.011 105 Y CA -0.695 57.434 58.100 0.050 0.000 1.093 105 Y CB 1.266 39.740 38.460 0.024 0.000 1.201 105 Y HN 0.101 nan 8.280 nan 0.000 0.455 106 I N 3.040 123.752 120.570 0.235 0.000 2.436 106 I HA 0.303 4.455 4.170 -0.029 0.000 0.289 106 I C -0.754 175.521 176.117 0.262 0.000 1.010 106 I CA -0.733 60.699 61.300 0.220 0.000 1.098 106 I CB 1.890 39.991 38.000 0.168 0.000 1.266 106 I HN 0.506 nan 8.210 nan 0.000 0.434 107 Q N 7.198 127.150 119.800 0.253 0.000 2.322 107 Q HA 0.589 4.911 4.340 -0.029 0.000 0.265 107 Q C -1.797 174.372 176.000 0.282 0.000 0.985 107 Q CA -0.722 55.210 55.803 0.215 0.000 0.849 107 Q CB 1.754 30.569 28.738 0.128 0.000 1.274 107 Q HN 0.624 nan 8.270 nan 0.000 0.449 108 L N 4.173 125.526 121.223 0.216 0.000 2.287 108 L HA 0.665 4.988 4.340 -0.029 0.000 0.287 108 L C 0.703 177.665 176.870 0.154 0.000 1.022 108 L CA -0.194 54.718 54.840 0.119 0.000 0.814 108 L CB 1.142 43.112 42.059 -0.148 0.000 1.217 108 L HN 1.036 nan 8.230 nan 0.000 0.420 109 G N 2.683 111.672 108.800 0.315 0.000 2.642 109 G HA2 -0.086 3.856 3.960 -0.029 0.000 0.231 109 G HA3 -0.086 3.856 3.960 -0.029 0.000 0.231 109 G C -0.633 174.383 174.900 0.193 0.000 1.338 109 G CA -0.290 44.989 45.100 0.298 0.000 0.883 109 G HN 0.965 nan 8.290 nan 0.000 0.570 110 V N -3.632 116.323 119.914 0.069 0.000 3.040 110 V HA 0.879 4.981 4.120 -0.029 0.000 0.312 110 V C -2.566 173.473 176.094 -0.092 0.000 1.115 110 V CA -1.867 60.374 62.300 -0.097 0.000 0.998 110 V CB 1.866 33.654 31.823 -0.059 0.000 1.042 110 V HN 0.868 nan 8.190 nan 0.000 0.433 111 P HA 0.333 nan 4.420 nan 0.000 0.269 111 P C -0.245 177.010 177.300 -0.075 0.000 1.209 111 P CA -0.072 62.959 63.100 -0.115 0.000 0.776 111 P CB 0.400 32.016 31.700 -0.139 0.000 0.876 112 L N 1.253 122.440 121.223 -0.061 0.000 2.479 112 L HA 0.179 4.502 4.340 -0.029 0.000 0.248 112 L C 1.086 177.928 176.870 -0.045 0.000 1.205 112 L CA -0.560 54.254 54.840 -0.043 0.000 0.817 112 L CB -0.058 41.978 42.059 -0.039 0.000 1.162 112 L HN 0.368 nan 8.230 nan 0.000 0.486 113 E N 1.037 121.217 120.200 -0.033 0.000 2.465 113 E HA -0.113 4.219 4.350 -0.029 0.000 0.260 113 E C 0.229 176.806 176.600 -0.038 0.000 0.980 113 E CA 0.279 56.660 56.400 -0.032 0.000 0.927 113 E CB 0.023 29.710 29.700 -0.022 0.000 0.934 113 E HN 0.511 nan 8.360 nan 0.000 0.459 114 N N 1.841 120.517 118.700 -0.040 0.000 2.741 114 N HA -0.160 4.562 4.740 -0.029 0.000 0.251 114 N C -1.483 173.996 175.510 -0.051 0.000 1.112 114 N CA 0.949 53.974 53.050 -0.042 0.000 0.750 114 N CB -0.303 38.163 38.487 -0.035 0.000 1.119 114 N HN 0.272 nan 8.380 nan 0.000 0.561 115 K N 0.406 120.769 120.400 -0.061 0.000 2.270 115 K HA 0.238 4.541 4.320 -0.029 0.000 0.255 115 K C 0.947 177.495 176.600 -0.086 0.000 0.936 115 K CA -0.552 55.691 56.287 -0.073 0.000 0.809 115 K CB 1.598 34.051 32.500 -0.078 0.000 1.131 115 K HN 0.237 nan 8.250 nan 0.000 0.427 116 E N 1.722 121.868 120.200 -0.090 0.000 2.107 116 E HA -0.068 4.265 4.350 -0.029 0.000 0.191 116 E C -0.322 176.203 176.600 -0.124 0.000 0.982 116 E CA 0.925 57.265 56.400 -0.101 0.000 0.809 116 E CB 0.432 30.076 29.700 -0.095 0.000 0.756 116 E HN 0.397 nan 8.360 nan 0.000 0.459 117 N N -0.298 118.325 118.700 -0.128 0.000 2.240 117 N HA 0.321 5.043 4.740 -0.029 0.000 0.302 117 N C -1.087 174.336 175.510 -0.145 0.000 1.106 117 N CA -0.278 52.684 53.050 -0.147 0.000 0.778 117 N CB 1.818 40.217 38.487 -0.148 0.000 1.431 117 N HN 0.066 nan 8.380 nan 0.000 0.479 118 A N 0.358 123.086 122.820 -0.153 0.000 2.466 118 A HA 0.015 4.317 4.320 -0.029 0.000 0.238 118 A C 1.392 178.880 177.584 -0.159 0.000 1.074 118 A CA -0.019 51.941 52.037 -0.128 0.000 0.774 118 A CB 0.153 19.096 19.000 -0.094 0.000 1.015 118 A HN 0.885 nan 8.150 nan 0.000 0.498 119 E N 0.625 120.710 120.200 -0.193 0.000 2.038 119 E HA -0.188 4.144 4.350 -0.029 0.000 0.195 119 E C -0.501 175.827 176.600 -0.452 0.000 1.000 119 E CA 1.277 57.460 56.400 -0.363 0.000 0.803 119 E CB -0.155 29.245 29.700 -0.500 0.000 0.750 119 E HN 0.724 nan 8.360 nan 0.000 0.448 120 Y N 0.992 121.200 120.300 -0.154 0.000 2.676 120 Y HA 0.275 4.809 4.550 -0.026 0.000 0.338 120 Y C -0.270 175.444 175.900 -0.309 0.000 1.057 120 Y CA -0.504 57.444 58.100 -0.252 0.000 1.314 120 Y CB 0.709 39.121 38.460 -0.081 0.000 1.164 120 Y HN -0.001 nan 8.280 nan 0.000 0.509 121 E N 2.930 122.913 120.200 -0.362 0.000 2.199 121 E HA 0.434 4.766 4.350 -0.029 0.000 0.269 121 E C -1.759 174.554 176.600 -0.478 0.000 0.899 121 E CA -0.788 55.460 56.400 -0.254 0.000 0.772 121 E CB 1.282 30.900 29.700 -0.137 0.000 1.155 121 E HN 0.493 nan 8.360 nan 0.000 0.408 122 Y N 0.947 121.280 120.300 0.054 0.000 2.512 122 Y HA 0.273 4.804 4.550 -0.031 0.000 0.348 122 Y C -0.108 175.771 175.900 -0.035 0.000 0.990 122 Y CA -0.964 57.117 58.100 -0.032 0.000 1.033 122 Y CB 1.817 40.229 38.460 -0.081 0.000 1.259 122 Y HN 0.443 nan 8.280 nan 0.000 0.461 123 E N 1.674 121.851 120.200 -0.039 0.000 2.197 123 E HA 0.463 4.796 4.350 -0.029 0.000 0.281 123 E C -1.373 175.094 176.600 -0.222 0.000 0.995 123 E CA -0.653 55.542 56.400 -0.341 0.000 0.808 123 E CB 1.332 30.793 29.700 -0.398 0.000 1.093 123 E HN 0.498 nan 8.360 nan 0.000 0.394 124 V N 4.298 124.095 119.914 -0.195 0.000 2.427 124 V HA 0.228 4.331 4.120 -0.029 0.000 0.268 124 V C 0.373 176.498 176.094 0.052 0.000 1.046 124 V CA 0.228 62.499 62.300 -0.047 0.000 0.970 124 V CB 0.900 32.710 31.823 -0.021 0.000 1.001 124 V HN 0.688 nan 8.190 nan 0.000 0.476 125 T N 4.087 118.700 114.554 0.099 0.000 2.889 125 T HA 0.360 4.693 4.350 -0.029 0.000 0.315 125 T C -1.205 173.385 174.700 -0.183 0.000 1.291 125 T CA -0.605 61.484 62.100 -0.018 0.000 1.028 125 T CB 1.850 70.636 68.868 -0.136 0.000 1.235 125 T HN 0.805 nan 8.240 nan 0.000 0.491 126 E N 2.528 122.388 120.200 -0.566 0.000 2.113 126 E HA 0.462 4.794 4.350 -0.029 0.000 0.273 126 E C -0.674 175.721 176.600 -0.342 0.000 0.924 126 E CA -0.352 55.578 56.400 -0.784 0.000 0.764 126 E CB 0.758 29.598 29.700 -1.433 0.000 1.104 126 E HN 0.574 nan 8.360 nan 0.000 0.406 127 E N 2.674 122.774 120.200 -0.168 0.000 2.410 127 E HA 0.216 4.549 4.350 -0.029 0.000 0.269 127 E C -1.321 175.305 176.600 0.043 0.000 0.937 127 E CA -1.075 55.309 56.400 -0.027 0.000 0.793 127 E CB 1.326 31.068 29.700 0.071 0.000 1.314 127 E HN 0.445 nan 8.360 nan 0.000 0.447 128 D N 1.249 121.690 120.400 0.068 0.000 2.455 128 D HA -0.078 4.545 4.640 -0.029 0.000 0.241 128 D C 0.459 176.877 176.300 0.197 0.000 1.138 128 D CA 0.079 54.151 54.000 0.120 0.000 0.877 128 D CB 0.487 41.339 40.800 0.087 0.000 1.187 128 D HN 0.452 nan 8.370 nan 0.000 0.451 129 W N 2.937 124.282 121.300 0.074 0.000 2.321 129 W HA -0.239 4.403 4.660 -0.031 0.000 0.306 129 W C 1.130 177.764 176.519 0.192 0.000 1.217 129 W CA 1.121 58.540 57.345 0.123 0.000 1.257 129 W CB 0.195 29.720 29.460 0.108 0.000 1.145 129 W HN 0.527 nan 8.180 nan 0.000 0.509 130 E N -0.456 119.814 120.200 0.117 0.000 2.160 130 E HA -0.205 4.127 4.350 -0.029 0.000 0.195 130 E C 2.024 178.486 176.600 -0.230 0.000 0.991 130 E CA 2.069 58.482 56.400 0.022 0.000 0.810 130 E CB -0.356 29.397 29.700 0.087 0.000 0.742 130 E HN 0.225 nan 8.360 nan 0.000 0.466 131 T N 0.998 115.455 114.554 -0.163 0.000 2.812 131 T HA -0.045 4.287 4.350 -0.029 0.000 0.264 131 T C 1.987 176.436 174.700 -0.417 0.000 1.042 131 T CA 0.695 62.666 62.100 -0.215 0.000 1.140 131 T CB -0.034 68.824 68.868 -0.018 0.000 0.870 131 T HN 0.096 nan 8.240 nan 0.000 0.445 132 I N 0.684 121.061 120.570 -0.322 0.000 2.277 132 I HA -0.101 4.051 4.170 -0.029 0.000 0.243 132 I C 2.392 178.115 176.117 -0.657 0.000 1.094 132 I CA 1.231 62.319 61.300 -0.353 0.000 1.393 132 I CB -0.430 37.588 38.000 0.029 0.000 1.078 132 I HN 0.368 nan 8.210 nan 0.000 0.417 133 Y N 1.558 121.316 120.300 -0.903 0.000 2.224 133 Y HA -0.063 4.470 4.550 -0.030 0.000 0.289 133 Y C -0.728 174.846 175.900 -0.544 0.000 1.146 133 Y CA 0.662 58.194 58.100 -0.947 0.000 1.182 133 Y CB -2.656 34.933 38.460 -1.450 0.000 0.983 133 Y HN 0.142 nan 8.280 nan 0.000 0.524 134 P HA -0.010 nan 4.420 nan 0.000 0.230 134 P C 0.599 177.570 177.300 -0.547 0.000 1.158 134 P CA 1.318 63.979 63.100 -0.731 0.000 0.769 134 P CB -0.061 31.169 31.700 -0.783 0.000 0.807 135 C N -2.027 116.837 119.300 -0.727 0.000 2.906 135 C HA 0.265 4.707 4.460 -0.029 0.000 0.274 135 C C 1.034 175.715 174.990 -0.514 0.000 1.257 135 C CA -0.560 57.952 59.018 -0.843 0.000 1.695 135 C CB -1.207 25.385 27.740 -1.913 0.000 1.958 135 C HN 0.125 nan 8.230 nan 0.000 0.619 136 L N 1.717 122.769 121.223 -0.284 0.000 2.426 136 L HA 0.159 4.482 4.340 -0.029 0.000 0.271 136 L C 0.878 177.768 176.870 0.034 0.000 1.169 136 L CA 0.393 55.210 54.840 -0.038 0.000 0.836 136 L CB 0.563 42.660 42.059 0.064 0.000 1.112 136 L HN 0.175 nan 8.230 nan 0.000 0.465 137 S N 4.551 120.301 115.700 0.084 0.000 2.560 137 S HA 0.176 4.629 4.470 -0.029 0.000 0.284 137 S C -2.020 172.736 174.600 0.260 0.000 1.327 137 S CA -1.178 57.111 58.200 0.147 0.000 1.055 137 S CB 0.459 63.730 63.200 0.118 0.000 0.868 137 S HN 0.384 nan 8.310 nan 0.000 0.506 138 P HA 0.122 nan 4.420 nan 0.000 0.269 138 P C -0.663 176.776 177.300 0.231 0.000 1.209 138 P CA -0.277 62.937 63.100 0.191 0.000 0.776 138 P CB 0.374 32.149 31.700 0.125 0.000 0.876 139 K N 2.303 122.772 120.400 0.115 0.000 2.295 139 K HA 0.117 4.419 4.320 -0.029 0.000 0.270 139 K C 0.658 177.245 176.600 -0.021 0.000 1.011 139 K CA -0.177 56.060 56.287 -0.083 0.000 0.953 139 K CB 0.318 32.749 32.500 -0.114 0.000 0.956 139 K HN 0.479 nan 8.250 nan 0.000 0.477 140 N N 0.000 118.665 118.700 -0.059 0.000 1.763 140 N HA 0.000 4.723 4.740 -0.029 0.000 0.220 140 N CA 0.000 53.058 53.050 0.013 0.000 0.885 140 N CB 0.000 38.502 38.487 0.025 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667