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 3ila_1_G DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVLXX QLKLCLAAEG XXXRLCFLEP TXXXXXXPPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LANXXXXXXX XXXXXXHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXXL AFDVGLQEDA TGEACWWTMH PAXXQRSEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTXXGELQV DASFMQTLWN MNPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.691 176.000 -0.514 0.000 1.003 12 Q CA 0.000 55.557 55.803 -0.411 0.000 1.022 12 Q CB 0.000 28.637 28.738 -0.168 0.000 1.108 13 F N 0.739 120.687 119.950 -0.004 0.000 2.507 13 F HA 0.584 5.112 4.527 0.000 0.000 0.327 13 F C 0.480 176.269 175.800 -0.020 0.000 1.068 13 F CA -0.818 57.172 58.000 -0.017 0.000 0.965 13 F CB 0.987 39.974 39.000 -0.021 0.000 1.192 13 F HN 0.287 nan 8.300 nan 0.000 0.476 14 L N 2.250 123.569 121.223 0.161 0.000 2.312 14 L HA 0.820 5.161 4.340 0.000 0.000 0.281 14 L C 0.345 177.250 176.870 0.057 0.000 1.070 14 L CA -0.348 54.535 54.840 0.072 0.000 0.805 14 L CB 0.836 42.909 42.059 0.022 0.000 1.174 14 L HN 0.849 nan 8.230 nan 0.000 0.434 15 R N 0.665 121.202 120.500 0.061 0.000 2.869 15 R HA 0.711 5.051 4.340 0.000 0.000 0.263 15 R C -0.205 176.117 176.300 0.036 0.000 1.066 15 R CA -0.208 55.929 56.100 0.061 0.000 0.960 15 R CB 0.726 31.105 30.300 0.130 0.000 1.221 15 R HN 0.679 nan 8.270 nan 0.000 0.474 16 T N -0.333 114.220 114.554 -0.001 0.000 2.900 16 T HA 0.323 4.673 4.350 0.000 0.000 0.307 16 T C -0.172 174.436 174.700 -0.154 0.000 1.065 16 T CA 0.671 62.729 62.100 -0.070 0.000 1.105 16 T CB 0.630 69.442 68.868 -0.093 0.000 0.979 16 T HN 0.798 nan 8.240 nan 0.000 0.544 17 D N -0.811 119.515 120.400 -0.124 0.000 3.006 17 D HA -0.124 4.516 4.640 0.000 0.000 0.205 17 D C -0.795 175.499 176.300 -0.011 0.000 1.075 17 D CA 0.935 54.874 54.000 -0.101 0.000 1.000 17 D CB -1.190 39.479 40.800 -0.218 0.000 1.097 17 D HN 0.718 nan 8.370 nan 0.000 0.426 18 D N 1.520 121.925 120.400 0.008 0.000 2.343 18 D HA 0.147 4.787 4.640 0.000 0.000 0.255 18 D C 0.428 176.736 176.300 0.012 0.000 1.187 18 D CA 0.414 54.429 54.000 0.026 0.000 0.875 18 D CB 0.459 41.278 40.800 0.032 0.000 1.136 18 D HN 0.091 nan 8.370 nan 0.000 0.469 19 E N 1.746 121.951 120.200 0.007 0.000 1.932 19 E HA 0.214 4.564 4.350 0.000 0.000 0.275 19 E C -0.162 176.443 176.600 0.008 0.000 1.159 19 E CA -0.434 55.963 56.400 -0.005 0.000 0.905 19 E CB 0.531 30.217 29.700 -0.023 0.000 1.059 19 E HN 0.256 nan 8.360 nan 0.000 0.400 20 V N 0.328 120.259 119.914 0.028 0.000 2.881 20 V HA 0.666 4.786 4.120 0.000 0.000 0.316 20 V C 0.124 176.260 176.094 0.070 0.000 1.070 20 V CA -1.046 61.277 62.300 0.038 0.000 0.976 20 V CB 1.607 33.447 31.823 0.029 0.000 1.038 20 V HN 0.258 nan 8.190 nan 0.000 0.446 21 V N 0.886 120.836 119.914 0.060 0.000 2.628 21 V HA 0.724 4.845 4.120 0.000 0.000 0.306 21 V C -0.517 175.622 176.094 0.074 0.000 1.045 21 V CA -0.830 61.522 62.300 0.086 0.000 0.905 21 V CB 1.301 33.161 31.823 0.062 0.000 0.997 21 V HN 0.765 nan 8.190 nan 0.000 0.436 22 L N 3.941 125.206 121.223 0.071 0.000 2.257 22 L HA 0.697 5.038 4.340 0.000 0.000 0.290 22 L C 0.543 177.576 176.870 0.273 0.000 1.044 22 L CA 0.757 55.653 54.840 0.094 0.000 0.810 22 L CB 1.061 43.017 42.059 -0.172 0.000 1.193 22 L HN 1.083 nan 8.230 nan 0.000 0.425 23 Q N 2.267 122.239 119.800 0.287 0.000 2.377 23 Q HA 0.767 5.107 4.340 0.000 0.000 0.271 23 Q C -0.586 175.440 176.000 0.044 0.000 1.077 23 Q CA -0.604 55.305 55.803 0.177 0.000 0.820 23 Q CB 1.999 30.780 28.738 0.073 0.000 1.347 23 Q HN 0.879 nan 8.270 nan 0.000 0.444 24 C N -1.345 117.825 119.300 -0.217 0.000 2.898 24 C HA 1.055 5.516 4.460 0.000 0.000 0.304 24 C C 0.656 175.466 174.990 -0.301 0.000 1.237 24 C CA -0.281 58.440 59.018 -0.496 0.000 1.529 24 C CB 1.351 28.355 27.740 -1.226 0.000 2.021 24 C HN 1.405 nan 8.230 nan 0.000 0.474 25 S N 0.605 116.146 115.700 -0.265 0.000 2.585 25 S HA 0.906 5.376 4.470 0.000 0.000 0.277 25 S C -0.165 174.334 174.600 -0.169 0.000 1.241 25 S CA 0.027 58.126 58.200 -0.169 0.000 1.041 25 S CB 0.650 63.776 63.200 -0.124 0.000 0.987 25 S HN 2.428 nan 8.310 nan 0.000 0.512 26 A N 1.466 124.216 122.820 -0.117 0.000 2.566 26 A HA 0.754 5.074 4.320 0.000 0.000 0.297 26 A C -0.266 177.280 177.584 -0.063 0.000 1.059 26 A CA -0.179 51.800 52.037 -0.097 0.000 0.691 26 A CB 0.695 19.633 19.000 -0.104 0.000 1.282 26 A HN 1.392 nan 8.150 nan 0.000 0.401 27 T N -0.156 114.368 114.554 -0.050 0.000 2.781 27 T HA 0.593 4.943 4.350 0.000 0.000 0.305 27 T C -0.560 174.124 174.700 -0.027 0.000 1.001 27 T CA -0.519 61.560 62.100 -0.034 0.000 0.950 27 T CB 0.393 69.244 68.868 -0.029 0.000 0.955 27 T HN 0.797 nan 8.240 nan 0.000 0.471 28 V N 6.154 126.055 119.914 -0.023 0.000 2.378 28 V HA 0.510 4.630 4.120 0.000 0.000 0.288 28 V C 0.388 176.475 176.094 -0.011 0.000 1.016 28 V CA -0.933 61.357 62.300 -0.016 0.000 0.840 28 V CB 0.431 32.246 31.823 -0.014 0.000 0.994 28 V HN 1.059 nan 8.190 nan 0.000 0.431 33 L N 1.070 122.274 121.223 -0.032 0.000 2.381 33 L HA 0.974 5.314 4.340 0.000 0.000 0.268 33 L C 0.440 177.284 176.870 -0.043 0.000 0.997 33 L CA -1.078 53.744 54.840 -0.030 0.000 0.818 33 L CB 2.231 44.276 42.059 -0.023 0.000 1.310 33 L HN 0.944 nan 8.230 nan 0.000 0.416 34 K N 4.191 124.571 120.400 -0.033 0.000 2.253 34 K HA 0.698 5.019 4.320 0.000 0.000 0.277 34 K C -0.949 175.635 176.600 -0.027 0.000 1.053 34 K CA -0.308 55.955 56.287 -0.039 0.000 0.892 34 K CB 0.487 32.972 32.500 -0.025 0.000 1.102 34 K HN 0.555 nan 8.250 nan 0.000 0.469 35 L N 2.459 123.655 121.223 -0.045 0.000 2.265 35 L HA 0.390 4.730 4.340 0.000 0.000 0.289 35 L C -0.407 176.484 176.870 0.034 0.000 1.033 35 L CA -1.050 53.782 54.840 -0.013 0.000 0.814 35 L CB 1.373 43.411 42.059 -0.034 0.000 1.203 35 L HN 0.696 nan 8.230 nan 0.000 0.423 36 C N 3.771 123.105 119.300 0.055 0.000 2.388 36 C HA 0.393 4.853 4.460 0.000 0.000 0.362 36 C C 0.423 175.461 174.990 0.080 0.000 1.266 36 C CA -0.866 58.202 59.018 0.084 0.000 2.028 36 C CB 0.883 28.653 27.740 0.050 0.000 2.440 36 C HN 0.544 nan 8.230 nan 0.000 0.547 37 L N 3.719 125.015 121.223 0.122 0.000 2.418 37 L HA 0.518 4.859 4.340 0.000 0.000 0.274 37 L C 0.333 177.193 176.870 -0.017 0.000 1.135 37 L CA 0.692 55.556 54.840 0.041 0.000 0.870 37 L CB 0.005 42.029 42.059 -0.059 0.000 1.154 37 L HN 0.892 nan 8.230 nan 0.000 0.462 38 A N 4.407 127.068 122.820 -0.265 0.000 2.413 38 A HA 0.992 5.312 4.320 0.000 0.000 0.307 38 A C -1.163 175.994 177.584 -0.710 0.000 1.087 38 A CA -0.065 51.667 52.037 -0.509 0.000 0.750 38 A CB 1.660 20.167 19.000 -0.821 0.000 1.296 38 A HN 1.114 nan 8.150 nan 0.000 0.423 39 A N 0.057 122.653 122.820 -0.373 0.000 2.520 39 A HA 0.812 5.132 4.320 0.000 0.000 0.298 39 A C -0.587 176.982 177.584 -0.024 0.000 1.051 39 A CA 0.336 52.259 52.037 -0.189 0.000 0.690 39 A CB 1.171 20.024 19.000 -0.246 0.000 1.281 39 A HN 1.878 nan 8.150 nan 0.000 0.402 40 E N 0.853 121.158 120.200 0.175 0.000 2.129 40 E HA 0.631 4.981 4.350 0.000 0.000 0.268 40 E C 0.222 176.821 176.600 -0.000 0.000 0.900 40 E CA -0.313 56.161 56.400 0.123 0.000 0.755 40 E CB 1.518 31.337 29.700 0.197 0.000 1.117 40 E HN 1.847 nan 8.360 nan 0.000 0.410 46 L N 0.534 121.806 121.223 0.082 0.000 2.464 46 L HA 0.508 4.849 4.340 0.000 0.000 0.264 46 L C 0.595 177.566 176.870 0.169 0.000 1.199 46 L CA -0.660 54.246 54.840 0.110 0.000 0.818 46 L CB 1.229 43.354 42.059 0.110 0.000 1.102 46 L HN 0.737 nan 8.230 nan 0.000 0.473 47 C N 1.762 121.144 119.300 0.137 0.000 2.604 47 C HA 0.522 4.982 4.460 0.000 0.000 0.396 47 C C 0.150 175.281 174.990 0.236 0.000 1.282 47 C CA -0.500 58.587 59.018 0.114 0.000 2.292 47 C CB -0.311 27.434 27.740 0.009 0.000 2.633 47 C HN 0.624 nan 8.230 nan 0.000 0.620 48 F N 0.110 120.092 119.950 0.053 0.000 2.726 48 F HA 0.868 5.396 4.527 0.001 0.000 0.324 48 F C -1.441 174.406 175.800 0.078 0.000 1.140 48 F CA -1.445 56.589 58.000 0.057 0.000 0.964 48 F CB 0.714 39.740 39.000 0.042 0.000 1.399 48 F HN 0.217 nan 8.300 nan 0.000 0.491 49 L N 1.011 122.364 121.223 0.216 0.000 2.346 49 L HA 0.798 5.138 4.340 0.000 0.000 0.274 49 L C -0.387 176.578 176.870 0.158 0.000 1.007 49 L CA -0.769 54.136 54.840 0.107 0.000 0.818 49 L CB 1.832 43.959 42.059 0.113 0.000 1.284 49 L HN 0.944 nan 8.230 nan 0.000 0.424 50 E N 3.087 123.337 120.200 0.082 0.000 2.145 50 E HA 0.615 4.965 4.350 0.000 0.000 0.262 50 E C -2.813 173.824 176.600 0.061 0.000 0.883 50 E CA -1.877 54.582 56.400 0.099 0.000 0.748 50 E CB 1.182 30.931 29.700 0.081 0.000 1.140 50 E HN 0.320 nan 8.360 nan 0.000 0.417 51 P HA 0.448 nan 4.420 nan 0.000 0.279 51 P C 0.313 177.629 177.300 0.027 0.000 1.239 51 P CA 0.157 63.276 63.100 0.032 0.000 0.789 51 P CB 1.473 33.190 31.700 0.028 0.000 0.933 60 P HA -0.079 nan 4.420 nan 0.000 0.216 60 P C -0.235 177.080 177.300 0.024 0.000 1.154 60 P CA 1.676 64.794 63.100 0.029 0.000 0.865 60 P CB 0.120 31.846 31.700 0.044 0.000 0.789 61 D N -2.826 117.591 120.400 0.028 0.000 2.736 61 D HA 0.225 4.865 4.640 0.000 0.000 0.243 61 D C 0.672 176.972 176.300 -0.001 0.000 1.304 61 D CA -0.479 53.530 54.000 0.016 0.000 0.934 61 D CB 0.960 41.776 40.800 0.027 0.000 1.382 61 D HN 0.002 nan 8.370 nan 0.000 0.571 62 L N 1.493 122.705 121.223 -0.019 0.000 2.418 62 L HA 0.358 4.698 4.340 0.000 0.000 0.218 62 L C 2.547 179.369 176.870 -0.080 0.000 1.125 62 L CA 1.570 56.386 54.840 -0.040 0.000 0.835 62 L CB -1.143 40.894 42.059 -0.036 0.000 0.953 62 L HN 0.709 nan 8.230 nan 0.000 0.454 63 A N 0.298 123.071 122.820 -0.078 0.000 1.883 63 A HA 0.010 4.331 4.320 0.000 0.000 0.217 63 A C 2.482 179.951 177.584 -0.191 0.000 1.186 63 A CA 2.915 54.878 52.037 -0.123 0.000 0.624 63 A CB -0.927 18.023 19.000 -0.083 0.000 0.822 63 A HN 1.397 nan 8.150 nan 0.000 0.444 64 I N -2.088 118.421 120.570 -0.102 0.000 2.928 64 I HA -0.039 4.131 4.170 0.000 0.000 0.266 64 I C 2.382 178.441 176.117 -0.097 0.000 1.234 64 I CA 1.719 62.993 61.300 -0.043 0.000 1.483 64 I CB -1.882 36.172 38.000 0.091 0.000 1.097 64 I HN 0.549 nan 8.210 nan 0.000 0.455 65 C N -0.898 118.316 119.300 -0.145 0.000 2.551 65 C HA 0.231 4.691 4.460 0.000 0.000 0.277 65 C C 1.722 176.612 174.990 -0.168 0.000 1.349 65 C CA -0.643 58.312 59.018 -0.106 0.000 1.750 65 C CB -1.071 26.645 27.740 -0.040 0.000 2.058 65 C HN 0.783 nan 8.230 nan 0.000 0.518 66 C N 2.499 121.623 119.300 -0.293 0.000 2.651 66 C HA 0.433 4.894 4.460 0.000 0.000 0.410 66 C C -0.546 174.160 174.990 -0.474 0.000 1.372 66 C CA 0.081 58.939 59.018 -0.267 0.000 1.707 66 C CB -2.023 25.574 27.740 -0.237 0.000 2.501 66 C HN 0.466 nan 8.230 nan 0.000 0.598 67 F N 3.721 123.592 119.950 -0.133 0.000 2.532 67 F HA 0.505 5.032 4.527 0.000 0.000 0.321 67 F C 0.807 176.541 175.800 -0.109 0.000 1.089 67 F CA -0.308 57.616 58.000 -0.126 0.000 0.926 67 F CB 2.075 41.007 39.000 -0.114 0.000 1.168 67 F HN 0.610 nan 8.300 nan 0.000 0.459 68 T N 1.033 115.627 114.554 0.067 0.000 2.824 68 T HA 0.596 4.946 4.350 0.000 0.000 0.280 68 T C -0.514 174.204 174.700 0.030 0.000 0.995 68 T CA -0.822 61.288 62.100 0.016 0.000 1.009 68 T CB 1.069 69.914 68.868 -0.038 0.000 0.955 68 T HN 0.454 nan 8.240 nan 0.000 0.452 69 L N 3.161 124.390 121.223 0.010 0.000 2.401 69 L HA 0.260 4.600 4.340 0.000 0.000 0.283 69 L C 1.736 178.602 176.870 -0.006 0.000 1.151 69 L CA -0.274 54.567 54.840 0.001 0.000 0.942 69 L CB 0.077 42.135 42.059 -0.002 0.000 1.283 69 L HN 0.898 nan 8.230 nan 0.000 0.442 70 E N 2.604 122.808 120.200 0.007 0.000 2.016 70 E HA -0.068 4.282 4.350 0.000 0.000 0.190 70 E C 0.772 177.389 176.600 0.029 0.000 0.985 70 E CA 1.275 57.688 56.400 0.021 0.000 0.802 70 E CB 0.366 30.116 29.700 0.083 0.000 0.762 70 E HN 0.620 nan 8.360 nan 0.000 0.448 71 Q N -0.182 119.644 119.800 0.042 0.000 2.331 71 Q HA 0.516 4.856 4.340 0.000 0.000 0.272 71 Q C -1.108 175.034 176.000 0.237 0.000 1.062 71 Q CA -0.371 55.522 55.803 0.150 0.000 0.806 71 Q CB 1.993 30.900 28.738 0.281 0.000 1.312 71 Q HN 0.090 nan 8.270 nan 0.000 0.431 72 S N 1.822 117.667 115.700 0.242 0.000 2.707 72 S HA 0.804 5.275 4.470 0.000 0.000 0.312 72 S C -0.973 173.813 174.600 0.309 0.000 1.116 72 S CA -0.260 58.109 58.200 0.281 0.000 1.078 72 S CB -0.288 62.999 63.200 0.145 0.000 0.997 72 S HN 0.632 nan 8.310 nan 0.000 0.477 73 L N 3.144 124.546 121.223 0.298 0.000 2.301 73 L HA 0.658 4.998 4.340 0.000 0.000 0.264 73 L C 0.661 177.486 176.870 -0.075 0.000 1.016 73 L CA -1.003 53.898 54.840 0.102 0.000 0.821 73 L CB 2.206 44.208 42.059 -0.095 0.000 1.346 73 L HN 0.702 nan 8.230 nan 0.000 0.429 74 S N -0.205 115.316 115.700 -0.299 0.000 2.634 74 S HA 0.378 4.848 4.470 0.000 0.000 0.261 74 S C 1.116 175.555 174.600 -0.268 0.000 1.271 74 S CA -0.042 57.868 58.200 -0.483 0.000 0.985 74 S CB 1.016 63.939 63.200 -0.462 0.000 0.968 74 S HN 0.561 nan 8.310 nan 0.000 0.568 75 V N 0.597 120.383 119.914 -0.213 0.000 2.358 75 V HA -0.018 4.102 4.120 0.000 0.000 0.246 75 V C 3.073 179.077 176.094 -0.150 0.000 1.047 75 V CA 2.700 64.911 62.300 -0.149 0.000 1.035 75 V CB -2.052 29.720 31.823 -0.086 0.000 0.658 75 V HN 1.055 nan 8.190 nan 0.000 0.452 76 R N -0.092 120.326 120.500 -0.136 0.000 2.115 76 R HA 0.356 4.696 4.340 0.000 0.000 0.226 76 R C 2.394 178.616 176.300 -0.130 0.000 1.100 76 R CA 2.002 58.034 56.100 -0.114 0.000 0.980 76 R CB -1.276 28.971 30.300 -0.087 0.000 0.875 76 R HN 1.091 nan 8.270 nan 0.000 0.445 77 A N 0.416 123.144 122.820 -0.152 0.000 1.970 77 A HA 0.178 4.498 4.320 0.000 0.000 0.216 77 A C 2.281 179.737 177.584 -0.212 0.000 1.170 77 A CA 1.308 53.254 52.037 -0.152 0.000 0.645 77 A CB -0.237 18.685 19.000 -0.131 0.000 0.816 77 A HN 0.453 nan 8.150 nan 0.000 0.447 78 L N -0.370 120.680 121.223 -0.288 0.000 2.027 78 L HA -0.083 4.257 4.340 0.000 0.000 0.206 78 L C 2.782 179.443 176.870 -0.347 0.000 1.074 78 L CA 2.898 57.471 54.840 -0.444 0.000 0.745 78 L CB -1.129 40.598 42.059 -0.554 0.000 0.898 78 L HN 0.468 nan 8.230 nan 0.000 0.433 79 Q N -0.416 119.238 119.800 -0.243 0.000 2.119 79 Q HA -0.228 4.112 4.340 0.000 0.000 0.201 79 Q C 2.109 178.021 176.000 -0.146 0.000 0.972 79 Q CA 1.920 57.614 55.803 -0.180 0.000 0.847 79 Q CB -1.009 27.648 28.738 -0.135 0.000 0.903 79 Q HN 0.760 nan 8.270 nan 0.000 0.433 80 E N -0.571 119.547 120.200 -0.135 0.000 2.107 80 E HA -0.056 4.294 4.350 0.000 0.000 0.191 80 E C 2.503 179.042 176.600 -0.103 0.000 0.982 80 E CA 1.578 57.916 56.400 -0.103 0.000 0.809 80 E CB -0.249 29.399 29.700 -0.087 0.000 0.756 80 E HN 0.725 nan 8.360 nan 0.000 0.459 81 M N 0.868 120.388 119.600 -0.134 0.000 2.200 81 M HA 0.115 4.595 4.480 0.000 0.000 0.265 81 M C 2.747 178.980 176.300 -0.111 0.000 1.066 81 M CA 1.929 57.158 55.300 -0.118 0.000 1.127 81 M CB -1.862 30.650 32.600 -0.146 0.000 1.379 81 M HN 0.251 nan 8.290 nan 0.000 0.420 82 L N -0.230 120.902 121.223 -0.152 0.000 2.141 82 L HA 0.492 4.833 4.340 0.000 0.000 0.209 82 L C 2.701 179.522 176.870 -0.082 0.000 1.094 82 L CA 2.288 57.055 54.840 -0.122 0.000 0.763 82 L CB -2.282 39.678 42.059 -0.165 0.000 0.908 82 L HN 0.930 nan 8.230 nan 0.000 0.437 83 A N -0.606 122.164 122.820 -0.082 0.000 2.209 83 A HA 0.089 4.409 4.320 0.000 0.000 0.212 83 A C 1.307 178.863 177.584 -0.047 0.000 1.158 83 A CA 0.556 52.556 52.037 -0.061 0.000 0.742 83 A CB -0.597 18.366 19.000 -0.061 0.000 0.790 83 A HN 0.735 nan 8.150 nan 0.000 0.472 99 R N 2.180 122.720 120.500 0.067 0.000 2.599 99 R HA 0.374 4.715 4.340 0.000 0.000 0.295 99 R C -0.780 175.521 176.300 0.000 0.000 0.963 99 R CA -0.524 55.593 56.100 0.029 0.000 0.883 99 R CB 1.724 32.034 30.300 0.016 0.000 1.171 99 R HN 0.489 nan 8.270 nan 0.000 0.450 100 T N 4.643 119.176 114.554 -0.036 0.000 2.884 100 T HA 0.176 4.526 4.350 0.000 0.000 0.298 100 T C 0.011 174.614 174.700 -0.161 0.000 0.998 100 T CA -0.384 61.673 62.100 -0.071 0.000 1.124 100 T CB 0.502 69.307 68.868 -0.104 0.000 0.931 100 T HN 0.249 nan 8.240 nan 0.000 0.531 101 L N 3.815 124.951 121.223 -0.144 0.000 2.416 101 L HA 0.375 4.716 4.340 0.000 0.000 0.272 101 L C -0.040 176.651 176.870 -0.297 0.000 1.161 101 L CA 0.456 55.167 54.840 -0.215 0.000 0.845 101 L CB 0.093 42.069 42.059 -0.138 0.000 1.119 101 L HN 0.466 nan 8.230 nan 0.000 0.464 102 L N 3.110 124.093 121.223 -0.400 0.000 2.381 102 L HA 0.414 4.754 4.340 0.000 0.000 0.268 102 L C -0.903 175.904 176.870 -0.104 0.000 0.997 102 L CA -1.101 53.577 54.840 -0.271 0.000 0.818 102 L CB 1.319 43.229 42.059 -0.248 0.000 1.310 102 L HN 0.298 nan 8.230 nan 0.000 0.416 103 Y N 1.709 122.029 120.300 0.034 0.000 2.677 103 Y HA 0.279 4.829 4.550 0.000 0.000 0.335 103 Y C 1.286 177.215 175.900 0.047 0.000 1.162 103 Y CA 1.599 59.721 58.100 0.037 0.000 1.483 103 Y CB 0.327 38.818 38.460 0.052 0.000 1.209 103 Y HN 0.868 nan 8.280 nan 0.000 0.528 104 G N 1.333 110.191 108.800 0.097 0.000 2.428 104 G HA2 -0.223 3.737 3.960 0.000 0.000 0.199 104 G HA3 -0.223 3.737 3.960 0.000 0.000 0.199 104 G C -0.103 174.806 174.900 0.015 0.000 1.005 104 G CA -0.556 44.551 45.100 0.011 0.000 0.671 104 G HN 0.629 nan 8.290 nan 0.000 0.485 105 H N 1.283 120.334 119.070 -0.032 0.000 2.757 105 H HA 0.614 5.170 4.556 0.000 0.000 0.370 105 H C 0.790 176.142 175.328 0.039 0.000 1.172 105 H CA 1.149 57.198 56.048 0.002 0.000 1.426 105 H CB 1.164 30.932 29.762 0.009 0.000 1.438 105 H HN 0.627 nan 8.280 nan 0.000 0.612 106 A N 3.051 125.979 122.820 0.180 0.000 2.276 106 A HA 0.507 4.827 4.320 0.000 0.000 0.316 106 A C -0.107 177.754 177.584 0.461 0.000 1.229 106 A CA -0.703 51.501 52.037 0.277 0.000 0.851 106 A CB -0.293 18.822 19.000 0.192 0.000 1.165 106 A HN 0.699 nan 8.150 nan 0.000 0.513 107 I N 0.105 120.914 120.570 0.397 0.000 2.607 107 I HA 0.772 4.942 4.170 0.000 0.000 0.305 107 I C -0.802 175.351 176.117 0.060 0.000 0.995 107 I CA -1.133 60.325 61.300 0.262 0.000 1.148 107 I CB 1.644 39.717 38.000 0.121 0.000 1.323 107 I HN 0.433 nan 8.210 nan 0.000 0.461 108 L N 5.723 126.805 121.223 -0.235 0.000 2.316 108 L HA 0.538 4.878 4.340 0.000 0.000 0.280 108 L C -1.241 175.545 176.870 -0.140 0.000 1.006 108 L CA -0.260 54.263 54.840 -0.529 0.000 0.836 108 L CB 1.161 42.558 42.059 -1.102 0.000 1.221 108 L HN 0.613 nan 8.230 nan 0.000 0.418 109 L N 5.449 126.646 121.223 -0.043 0.000 2.255 109 L HA 0.529 4.870 4.340 0.000 0.000 0.289 109 L C 0.115 177.101 176.870 0.194 0.000 1.046 109 L CA -0.297 54.560 54.840 0.028 0.000 0.816 109 L CB 1.034 42.978 42.059 -0.190 0.000 1.197 109 L HN 0.590 nan 8.230 nan 0.000 0.427 110 R N 3.048 123.632 120.500 0.140 0.000 2.255 110 R HA 0.216 4.557 4.340 0.000 0.000 0.326 110 R C -0.083 176.198 176.300 -0.032 0.000 0.986 110 R CA -0.642 55.398 56.100 -0.100 0.000 0.847 110 R CB 0.651 30.726 30.300 -0.375 0.000 1.111 110 R HN 0.576 nan 8.270 nan 0.000 0.452 111 H N 3.010 121.944 119.070 -0.228 0.000 2.928 111 H HA -0.016 4.540 4.556 0.000 0.000 0.338 111 H C 0.291 175.369 175.328 -0.418 0.000 1.047 111 H CA 0.906 56.605 56.048 -0.581 0.000 1.435 111 H CB 1.496 30.997 29.762 -0.435 0.000 1.428 111 H HN 0.838 nan 8.280 nan 0.000 0.590 112 A N 4.016 126.331 122.820 -0.842 0.000 1.975 112 A HA -0.040 4.281 4.320 0.000 0.000 0.215 112 A C 2.340 179.670 177.584 -0.424 0.000 1.170 112 A CA 1.380 53.109 52.037 -0.512 0.000 0.656 112 A CB -0.967 17.776 19.000 -0.428 0.000 0.821 112 A HN 0.988 nan 8.150 nan 0.000 0.449 113 H N -0.495 118.222 119.070 -0.589 0.000 2.294 113 H HA 0.045 4.602 4.556 0.000 0.000 0.306 113 H C 2.547 177.837 175.328 -0.065 0.000 1.065 113 H CA 2.205 58.103 56.048 -0.249 0.000 1.343 113 H CB -0.784 28.882 29.762 -0.161 0.000 1.396 113 H HN 0.728 nan 8.280 nan 0.000 0.506 114 S N -1.305 114.459 115.700 0.107 0.000 2.548 114 S HA 0.327 4.797 4.470 0.000 0.000 0.215 114 S C 1.808 176.411 174.600 0.005 0.000 0.976 114 S CA 1.421 59.668 58.200 0.079 0.000 0.908 114 S CB -0.052 63.203 63.200 0.093 0.000 0.781 114 S HN 1.685 nan 8.310 nan 0.000 0.519 115 R N 0.171 120.639 120.500 -0.054 0.000 3.770 115 R HA -0.173 4.167 4.340 0.000 0.000 0.305 115 R C 0.142 176.309 176.300 -0.222 0.000 1.184 115 R CA 1.700 57.709 56.100 -0.151 0.000 0.823 115 R CB -3.048 27.186 30.300 -0.110 0.000 1.285 115 R HN 0.694 nan 8.270 nan 0.000 0.499 116 M N -1.544 117.960 119.600 -0.160 0.000 2.679 116 M HA 0.776 5.257 4.480 0.000 0.000 0.287 116 M C -0.036 176.101 176.300 -0.271 0.000 1.202 116 M CA -1.053 54.156 55.300 -0.151 0.000 0.911 116 M CB 1.427 34.020 32.600 -0.013 0.000 1.556 116 M HN 0.220 nan 8.290 nan 0.000 0.511 117 Y N 0.380 120.719 120.300 0.065 0.000 2.377 117 Y HA 0.423 4.974 4.550 0.000 0.000 0.339 117 Y C -0.401 175.565 175.900 0.109 0.000 1.011 117 Y CA -0.875 57.269 58.100 0.073 0.000 1.093 117 Y CB 1.275 39.728 38.460 -0.012 0.000 1.201 117 Y HN 0.430 nan 8.280 nan 0.000 0.455 118 L N 4.536 125.930 121.223 0.284 0.000 2.565 118 L HA 0.255 4.595 4.340 0.000 0.000 0.275 118 L C 0.006 177.086 176.870 0.349 0.000 1.137 118 L CA 0.512 55.463 54.840 0.184 0.000 0.915 118 L CB -0.547 41.412 42.059 -0.166 0.000 1.232 118 L HN 0.677 nan 8.230 nan 0.000 0.473 119 S N 3.844 119.726 115.700 0.304 0.000 2.600 119 S HA 0.486 4.956 4.470 0.000 0.000 0.300 119 S C -0.514 174.271 174.600 0.309 0.000 1.087 119 S CA -0.964 57.401 58.200 0.275 0.000 0.965 119 S CB 1.419 64.689 63.200 0.117 0.000 1.089 119 S HN 0.714 nan 8.310 nan 0.000 0.496 120 C N 3.858 123.221 119.300 0.105 0.000 2.303 120 C HA 0.590 5.050 4.460 0.000 0.000 0.341 120 C C 0.178 175.136 174.990 -0.053 0.000 1.244 120 C CA -0.735 58.308 59.018 0.042 0.000 1.765 120 C CB -2.006 25.583 27.740 -0.253 0.000 2.379 120 C HN 0.813 nan 8.230 nan 0.000 0.530 121 L N 5.065 126.292 121.223 0.007 0.000 2.468 121 L HA 0.425 4.765 4.340 0.000 0.000 0.254 121 L C 1.792 178.543 176.870 -0.199 0.000 1.171 121 L CA 0.432 55.247 54.840 -0.042 0.000 0.809 121 L CB 0.490 42.574 42.059 0.041 0.000 1.155 121 L HN 0.852 nan 8.230 nan 0.000 0.473 122 T N -1.594 112.843 114.554 -0.195 0.000 3.107 122 T HA 0.106 4.456 4.350 0.000 0.000 0.249 122 T C 0.687 175.362 174.700 -0.041 0.000 1.096 122 T CA 0.421 62.323 62.100 -0.330 0.000 1.012 122 T CB -0.420 68.326 68.868 -0.204 0.000 0.977 122 T HN 0.645 nan 8.240 nan 0.000 0.527 123 T N -0.683 113.945 114.554 0.123 0.000 2.902 123 T HA 0.664 5.014 4.350 0.000 0.000 0.283 123 T C 0.128 175.031 174.700 0.338 0.000 1.009 123 T CA -0.646 61.587 62.100 0.221 0.000 1.051 123 T CB 1.626 70.565 68.868 0.119 0.000 0.999 123 T HN 0.036 nan 8.240 nan 0.000 0.474 132 A N 0.251 122.830 122.820 -0.402 0.000 2.407 132 A HA 0.579 4.899 4.320 0.000 0.000 0.248 132 A C -0.684 176.624 177.584 -0.460 0.000 1.082 132 A CA 0.326 52.108 52.037 -0.424 0.000 0.785 132 A CB -0.137 18.755 19.000 -0.180 0.000 1.020 132 A HN 0.042 nan 8.150 nan 0.000 0.489 133 F N 0.419 120.346 119.950 -0.039 0.000 2.483 133 F HA 0.360 4.887 4.527 0.001 0.000 0.329 133 F C 0.498 176.321 175.800 0.038 0.000 1.064 133 F CA -0.650 57.349 58.000 -0.001 0.000 0.986 133 F CB 1.127 40.118 39.000 -0.016 0.000 1.218 133 F HN 0.498 nan 8.300 nan 0.000 0.484 134 D N 0.516 121.076 120.400 0.266 0.000 2.358 134 D HA 0.391 5.031 4.640 0.000 0.000 0.244 134 D C -0.716 175.695 176.300 0.184 0.000 1.163 134 D CA 0.047 54.156 54.000 0.182 0.000 0.945 134 D CB 1.627 42.512 40.800 0.142 0.000 1.152 134 D HN 0.070 nan 8.370 nan 0.000 0.451 135 V N 0.953 120.962 119.914 0.158 0.000 2.407 135 V HA 0.678 4.798 4.120 0.000 0.000 0.291 135 V C 0.763 176.924 176.094 0.112 0.000 1.018 135 V CA -0.379 62.016 62.300 0.158 0.000 0.842 135 V CB 1.331 33.236 31.823 0.137 0.000 0.996 135 V HN 0.674 nan 8.190 nan 0.000 0.426 136 G N 4.067 112.933 108.800 0.111 0.000 3.247 136 G HA2 0.774 4.734 3.960 0.000 0.000 0.199 136 G HA3 0.774 4.734 3.960 0.000 0.000 0.199 136 G C -1.366 173.582 174.900 0.081 0.000 1.172 136 G CA -0.751 44.398 45.100 0.082 0.000 0.844 136 G HN 0.487 nan 8.290 nan 0.000 0.619 137 L N 0.472 121.729 121.223 0.056 0.000 2.346 137 L HA 0.714 5.055 4.340 0.000 0.000 0.276 137 L C 0.418 177.333 176.870 0.074 0.000 1.006 137 L CA -0.848 54.027 54.840 0.059 0.000 0.817 137 L CB 1.801 43.850 42.059 -0.017 0.000 1.272 137 L HN 0.722 nan 8.230 nan 0.000 0.421 138 Q N 0.847 120.717 119.800 0.116 0.000 2.256 138 Q HA 0.534 4.874 4.340 0.000 0.000 0.257 138 Q C 0.555 176.650 176.000 0.158 0.000 0.936 138 Q CA 0.090 55.962 55.803 0.115 0.000 0.903 138 Q CB 1.218 30.019 28.738 0.104 0.000 1.263 138 Q HN 0.832 nan 8.270 nan 0.000 0.440 139 E N 0.644 120.912 120.200 0.113 0.000 2.077 139 E HA 0.163 4.514 4.350 0.000 0.000 0.193 139 E C 0.892 177.610 176.600 0.197 0.000 0.989 139 E CA 1.766 58.237 56.400 0.119 0.000 0.800 139 E CB -0.595 29.148 29.700 0.072 0.000 0.746 139 E HN 1.264 nan 8.360 nan 0.000 0.452 140 D N -1.980 118.513 120.400 0.154 0.000 2.433 140 D HA 0.737 5.377 4.640 0.000 0.000 0.236 140 D C -0.088 176.165 176.300 -0.079 0.000 1.026 140 D CA -0.161 53.903 54.000 0.106 0.000 0.884 140 D CB 1.663 42.490 40.800 0.045 0.000 1.384 140 D HN 0.780 nan 8.370 nan 0.000 0.477 141 A N 1.379 123.954 122.820 -0.408 0.000 3.118 141 A HA 0.552 4.872 4.320 0.000 0.000 0.256 141 A C 0.711 178.182 177.584 -0.189 0.000 1.667 141 A CA 0.339 52.000 52.037 -0.626 0.000 1.338 141 A CB -1.370 16.923 19.000 -1.178 0.000 1.127 141 A HN 0.889 nan 8.150 nan 0.000 0.634 142 T N -2.048 112.458 114.554 -0.081 0.000 2.912 142 T HA 0.774 5.124 4.350 0.000 0.000 0.288 142 T C 0.430 175.142 174.700 0.021 0.000 1.030 142 T CA -0.061 62.036 62.100 -0.005 0.000 1.020 142 T CB 1.591 70.452 68.868 -0.012 0.000 1.056 142 T HN 2.077 nan 8.240 nan 0.000 0.480 143 G N 2.001 110.818 108.800 0.029 0.000 2.782 143 G HA2 -0.162 3.798 3.960 0.000 0.000 0.228 143 G HA3 -0.162 3.798 3.960 0.000 0.000 0.228 143 G C 0.066 175.002 174.900 0.059 0.000 1.372 143 G CA 0.202 45.307 45.100 0.009 0.000 0.862 143 G HN 0.800 nan 8.290 nan 0.000 0.547 144 E N 0.116 120.313 120.200 -0.005 0.000 2.442 144 E HA 0.381 4.731 4.350 0.000 0.000 0.195 144 E C 2.691 179.272 176.600 -0.032 0.000 1.030 144 E CA 1.331 57.729 56.400 -0.004 0.000 0.869 144 E CB -0.101 29.545 29.700 -0.091 0.000 0.857 144 E HN 0.958 nan 8.360 nan 0.000 0.505 145 A N 0.330 123.102 122.820 -0.080 0.000 1.978 145 A HA -0.226 4.095 4.320 0.000 0.000 0.220 145 A C 2.081 179.545 177.584 -0.199 0.000 1.170 145 A CA 1.342 53.276 52.037 -0.171 0.000 0.636 145 A CB -0.854 18.073 19.000 -0.122 0.000 0.810 145 A HN 0.434 nan 8.150 nan 0.000 0.448 146 C N -3.035 116.214 119.300 -0.085 0.000 2.468 146 C HA 0.035 4.495 4.460 0.000 0.000 0.277 146 C C 0.817 175.669 174.990 -0.229 0.000 1.400 146 C CA -1.051 57.893 59.018 -0.124 0.000 1.770 146 C CB -1.525 26.071 27.740 -0.240 0.000 1.905 146 C HN 0.670 nan 8.230 nan 0.000 0.519 147 W N -0.413 120.736 121.300 -0.252 0.000 2.376 147 W HA 0.474 5.134 4.660 0.000 0.000 0.322 147 W C -0.552 175.727 176.519 -0.401 0.000 1.160 147 W CA -0.372 56.869 57.345 -0.173 0.000 1.218 147 W CB 0.271 29.658 29.460 -0.121 0.000 1.205 147 W HN 0.152 nan 8.180 nan 0.000 0.559 148 W N 1.595 123.006 121.300 0.186 0.000 2.883 148 W HA 0.484 5.144 4.660 0.000 0.000 0.335 148 W C -0.336 176.265 176.519 0.136 0.000 1.083 148 W CA -1.036 56.373 57.345 0.106 0.000 1.233 148 W CB 1.469 30.927 29.460 -0.003 0.000 1.412 148 W HN 0.154 nan 8.180 nan 0.000 0.490 149 T N 0.151 114.911 114.554 0.343 0.000 2.867 149 T HA 0.744 5.094 4.350 0.000 0.000 0.282 149 T C -0.210 174.607 174.700 0.195 0.000 1.000 149 T CA -0.850 61.386 62.100 0.227 0.000 1.042 149 T CB 1.063 70.057 68.868 0.211 0.000 0.973 149 T HN 0.349 nan 8.240 nan 0.000 0.465 150 M N 2.683 122.296 119.600 0.021 0.000 2.318 150 M HA 0.472 4.952 4.480 0.000 0.000 0.347 150 M C -0.724 175.488 176.300 -0.147 0.000 1.175 150 M CA -0.461 54.876 55.300 0.062 0.000 1.075 150 M CB 0.930 33.569 32.600 0.063 0.000 1.614 150 M HN 0.780 nan 8.290 nan 0.000 0.456 151 H N 0.918 120.209 119.070 0.368 0.000 2.930 151 H HA 0.464 5.020 4.556 0.000 0.000 0.371 151 H C -2.532 172.918 175.328 0.204 0.000 1.169 151 H CA -1.273 54.956 56.048 0.303 0.000 1.157 151 H CB 1.620 31.513 29.762 0.218 0.000 1.789 151 H HN 0.391 nan 8.280 nan 0.000 0.547 152 P HA 0.286 nan 4.420 nan 0.000 0.275 152 P C -0.649 176.622 177.300 -0.047 0.000 1.266 152 P CA -0.393 62.530 63.100 -0.294 0.000 0.793 152 P CB 1.019 32.369 31.700 -0.584 0.000 1.074 157 R N 0.822 121.291 120.500 -0.052 0.000 2.404 157 R HA 0.907 5.247 4.340 0.000 0.000 0.291 157 R C 0.462 176.656 176.300 -0.175 0.000 1.025 157 R CA 0.647 56.684 56.100 -0.103 0.000 0.991 157 R CB 0.497 30.678 30.300 -0.200 0.000 1.053 157 R HN 1.824 nan 8.270 nan 0.000 0.479 158 S N 0.148 115.777 115.700 -0.118 0.000 2.677 158 S HA 0.630 5.101 4.470 0.000 0.000 0.304 158 S C -0.093 174.495 174.600 -0.020 0.000 1.108 158 S CA -0.659 57.500 58.200 -0.068 0.000 0.944 158 S CB 1.036 64.239 63.200 0.004 0.000 1.127 158 S HN 0.815 nan 8.310 nan 0.000 0.511 159 E N -0.119 120.105 120.200 0.040 0.000 2.384 159 E HA 0.455 4.805 4.350 0.000 0.000 0.266 159 E C 1.231 177.918 176.600 0.145 0.000 1.012 159 E CA 1.734 58.212 56.400 0.130 0.000 0.901 159 E CB 0.151 29.924 29.700 0.122 0.000 0.967 159 E HN 1.358 nan 8.360 nan 0.000 0.435 160 G N 3.712 112.628 108.800 0.194 0.000 2.284 160 G HA2 -0.290 3.670 3.960 0.000 0.000 0.230 160 G HA3 -0.290 3.670 3.960 0.000 0.000 0.230 160 G C 0.083 175.060 174.900 0.128 0.000 1.021 160 G CA 0.169 45.358 45.100 0.148 0.000 0.619 160 G HN 0.566 nan 8.290 nan 0.000 0.510 161 E N 1.698 122.008 120.200 0.182 0.000 2.404 161 E HA 0.486 4.837 4.350 0.000 0.000 0.261 161 E C 0.858 177.538 176.600 0.134 0.000 1.074 161 E CA 0.315 56.815 56.400 0.166 0.000 0.917 161 E CB 0.357 30.192 29.700 0.224 0.000 0.965 161 E HN 0.668 nan 8.360 nan 0.000 0.433 162 K N 1.276 121.665 120.400 -0.018 0.000 2.382 162 K HA 0.140 4.460 4.320 0.000 0.000 0.275 162 K C -0.201 176.388 176.600 -0.018 0.000 1.009 162 K CA -0.314 55.887 56.287 -0.144 0.000 0.970 162 K CB 0.296 32.498 32.500 -0.498 0.000 0.934 162 K HN 0.318 nan 8.250 nan 0.000 0.479 163 V N 2.769 122.570 119.914 -0.187 0.000 2.415 163 V HA 0.459 4.579 4.120 0.000 0.000 0.267 163 V C 1.234 177.389 176.094 0.102 0.000 1.042 163 V CA -0.186 61.952 62.300 -0.270 0.000 1.000 163 V CB -0.112 31.449 31.823 -0.437 0.000 1.015 163 V HN 1.071 nan 8.190 nan 0.000 0.478 164 R N 3.918 124.533 120.500 0.191 0.000 2.531 164 R HA 0.594 4.934 4.340 0.000 0.000 0.273 164 R C -0.216 176.110 176.300 0.043 0.000 1.070 164 R CA -0.431 55.743 56.100 0.122 0.000 1.112 164 R CB 0.409 30.761 30.300 0.088 0.000 1.049 164 R HN 0.575 nan 8.270 nan 0.000 0.508 165 V N 1.848 121.746 119.914 -0.027 0.000 2.479 165 V HA 0.455 4.576 4.120 0.000 0.000 0.281 165 V C 1.743 177.837 176.094 -0.000 0.000 1.031 165 V CA 1.662 63.953 62.300 -0.014 0.000 1.038 165 V CB 0.706 32.505 31.823 -0.041 0.000 0.981 165 V HN 1.532 nan 8.190 nan 0.000 0.478 166 G N 4.044 112.859 108.800 0.024 0.000 2.176 166 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 166 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 166 G C -0.181 174.749 174.900 0.051 0.000 0.986 166 G CA -0.111 45.006 45.100 0.029 0.000 0.643 166 G HN 0.679 nan 8.290 nan 0.000 0.522 167 D N 1.685 122.134 120.400 0.082 0.000 2.341 167 D HA 0.450 5.091 4.640 0.000 0.000 0.245 167 D C 0.087 176.467 176.300 0.135 0.000 1.106 167 D CA -0.142 53.933 54.000 0.124 0.000 0.905 167 D CB 0.731 41.657 40.800 0.210 0.000 1.202 167 D HN 0.151 nan 8.370 nan 0.000 0.426 168 D N 1.577 122.048 120.400 0.119 0.000 2.348 168 D HA 0.222 4.863 4.640 0.000 0.000 0.253 168 D C 0.129 176.536 176.300 0.178 0.000 1.161 168 D CA 0.017 54.085 54.000 0.113 0.000 0.876 168 D CB 0.849 41.682 40.800 0.055 0.000 1.160 168 D HN 0.202 nan 8.370 nan 0.000 0.459 169 L N 1.333 122.688 121.223 0.220 0.000 2.279 169 L HA 0.551 4.891 4.340 0.000 0.000 0.262 169 L C -0.121 176.925 176.870 0.293 0.000 1.019 169 L CA -1.166 53.848 54.840 0.290 0.000 0.823 169 L CB 1.856 44.089 42.059 0.290 0.000 1.358 169 L HN 0.097 nan 8.230 nan 0.000 0.432 170 I N 2.679 123.446 120.570 0.328 0.000 2.382 170 I HA 0.321 4.491 4.170 0.000 0.000 0.286 170 I C -0.805 175.575 176.117 0.438 0.000 1.002 170 I CA -0.361 61.152 61.300 0.355 0.000 1.135 170 I CB 1.700 39.881 38.000 0.301 0.000 1.288 170 I HN 0.328 nan 8.210 nan 0.000 0.448 171 L N 7.524 128.995 121.223 0.413 0.000 2.265 171 L HA 0.437 4.778 4.340 0.000 0.000 0.289 171 L C -0.077 177.122 176.870 0.548 0.000 1.033 171 L CA -0.349 54.714 54.840 0.370 0.000 0.814 171 L CB 1.522 43.601 42.059 0.033 0.000 1.203 171 L HN 0.233 nan 8.230 nan 0.000 0.423 172 V N 1.786 122.032 119.914 0.553 0.000 2.448 172 V HA 0.393 4.514 4.120 0.000 0.000 0.295 172 V C 0.324 176.570 176.094 0.253 0.000 1.025 172 V CA -0.770 61.759 62.300 0.382 0.000 0.859 172 V CB 1.664 33.649 31.823 0.270 0.000 0.988 172 V HN 0.734 nan 8.190 nan 0.000 0.431 173 S N 3.158 118.853 115.700 -0.008 0.000 2.516 173 S HA 0.151 4.621 4.470 0.000 0.000 0.282 173 S C 1.125 175.558 174.600 -0.278 0.000 1.286 173 S CA -0.498 57.388 58.200 -0.523 0.000 1.066 173 S CB 0.997 63.786 63.200 -0.685 0.000 0.884 173 S HN 0.513 nan 8.310 nan 0.000 0.491 174 V N 5.489 125.246 119.914 -0.263 0.000 2.515 174 V HA -0.129 3.991 4.120 0.000 0.000 0.250 174 V C 2.510 178.514 176.094 -0.150 0.000 1.058 174 V CA 2.020 64.240 62.300 -0.133 0.000 1.064 174 V CB -1.196 30.578 31.823 -0.081 0.000 0.675 174 V HN 0.983 nan 8.190 nan 0.000 0.461 175 S N 1.338 116.911 115.700 -0.212 0.000 2.345 175 S HA -0.142 4.328 4.470 0.000 0.000 0.219 175 S C 1.986 176.494 174.600 -0.152 0.000 1.031 175 S CA 1.344 59.435 58.200 -0.180 0.000 0.984 175 S CB -0.592 62.479 63.200 -0.216 0.000 0.874 175 S HN 0.685 nan 8.310 nan 0.000 0.451 176 S N 0.308 115.903 115.700 -0.174 0.000 2.524 176 S HA 0.280 4.751 4.470 0.000 0.000 0.215 176 S C 0.519 175.091 174.600 -0.046 0.000 0.986 176 S CA 0.342 58.491 58.200 -0.086 0.000 0.911 176 S CB -0.490 62.673 63.200 -0.063 0.000 0.805 176 S HN 0.543 nan 8.310 nan 0.000 0.501 177 E N -0.051 120.091 120.200 -0.097 0.000 3.370 177 E HA -0.207 4.144 4.350 0.000 0.000 0.291 177 E C -0.180 176.290 176.600 -0.215 0.000 0.916 177 E CA 0.550 56.886 56.400 -0.107 0.000 0.981 177 E CB -1.087 28.591 29.700 -0.036 0.000 1.498 177 E HN 0.644 nan 8.360 nan 0.000 0.452 178 R N -0.310 120.069 120.500 -0.202 0.000 2.532 178 R HA 0.446 4.786 4.340 0.000 0.000 0.272 178 R C -0.343 175.858 176.300 -0.164 0.000 1.032 178 R CA -0.440 55.497 56.100 -0.272 0.000 1.089 178 R CB 0.573 30.759 30.300 -0.189 0.000 1.098 178 R HN -0.045 nan 8.270 nan 0.000 0.526 179 Y N 0.745 121.145 120.300 0.167 0.000 2.320 179 Y HA 0.210 4.760 4.550 0.000 0.000 0.324 179 Y C 0.243 176.337 175.900 0.323 0.000 1.190 179 Y CA -0.911 57.349 58.100 0.266 0.000 1.215 179 Y CB 0.535 39.134 38.460 0.232 0.000 1.221 179 Y HN 0.313 nan 8.280 nan 0.000 0.486 180 L N 4.079 125.585 121.223 0.471 0.000 2.530 180 L HA 0.119 4.459 4.340 0.000 0.000 0.273 180 L C -0.678 176.529 176.870 0.561 0.000 1.141 180 L CA 0.462 55.447 54.840 0.241 0.000 0.905 180 L CB -0.851 40.966 42.059 -0.404 0.000 1.202 180 L HN 0.656 nan 8.230 nan 0.000 0.473 181 H N 3.883 123.168 119.070 0.360 0.000 2.495 181 H HA 0.505 5.061 4.556 0.000 0.000 0.348 181 H C -1.087 174.413 175.328 0.286 0.000 1.113 181 H CA -0.937 55.304 56.048 0.322 0.000 1.195 181 H CB 1.505 31.398 29.762 0.218 0.000 1.521 181 H HN 0.595 nan 8.280 nan 0.000 0.509 182 L N 4.698 125.660 121.223 -0.435 0.000 2.278 182 L HA 0.442 4.782 4.340 0.000 0.000 0.287 182 L C -0.807 175.652 176.870 -0.685 0.000 1.072 182 L CA 0.183 54.780 54.840 -0.406 0.000 0.819 182 L CB 0.285 42.139 42.059 -0.343 0.000 1.176 182 L HN 0.705 nan 8.230 nan 0.000 0.435 183 S N 2.147 117.697 115.700 -0.251 0.000 2.566 183 S HA 0.914 5.385 4.470 0.000 0.000 0.298 183 S C -0.059 174.537 174.600 -0.007 0.000 1.083 183 S CA -0.178 57.983 58.200 -0.066 0.000 0.978 183 S CB 1.586 64.853 63.200 0.111 0.000 1.073 183 S HN 0.851 nan 8.310 nan 0.000 0.491 188 E N 0.237 120.452 120.200 0.026 0.000 2.961 188 E HA 0.793 5.143 4.350 0.000 0.000 0.254 188 E C 0.034 176.655 176.600 0.035 0.000 1.192 188 E CA -0.605 55.811 56.400 0.028 0.000 1.069 188 E CB -0.102 29.615 29.700 0.028 0.000 1.338 188 E HN 0.635 nan 8.360 nan 0.000 0.596 189 L N 1.497 122.745 121.223 0.042 0.000 2.407 189 L HA 0.533 4.873 4.340 0.000 0.000 0.282 189 L C 0.901 177.815 176.870 0.073 0.000 1.110 189 L CA -0.105 54.761 54.840 0.044 0.000 0.863 189 L CB -0.248 41.838 42.059 0.045 0.000 1.207 189 L HN 0.836 nan 8.230 nan 0.000 0.454 190 Q N 2.796 122.632 119.800 0.061 0.000 2.297 190 Q HA 0.757 5.097 4.340 0.000 0.000 0.269 190 Q C -0.854 175.199 176.000 0.088 0.000 1.051 190 Q CA -0.656 55.199 55.803 0.087 0.000 0.869 190 Q CB 2.938 31.724 28.738 0.080 0.000 1.346 190 Q HN 0.398 nan 8.270 nan 0.000 0.457 191 V N 1.724 121.709 119.914 0.118 0.000 2.525 191 V HA 0.697 4.818 4.120 0.000 0.000 0.299 191 V C -1.838 174.339 176.094 0.139 0.000 1.034 191 V CA -0.037 62.345 62.300 0.136 0.000 0.863 191 V CB 1.500 33.408 31.823 0.142 0.000 0.999 191 V HN 1.182 nan 8.190 nan 0.000 0.423 192 D N 5.871 126.379 120.400 0.180 0.000 2.758 192 D HA 0.732 5.372 4.640 0.000 0.000 0.279 192 D C -0.593 175.851 176.300 0.240 0.000 1.111 192 D CA -0.548 53.568 54.000 0.194 0.000 1.109 192 D CB 2.133 43.038 40.800 0.175 0.000 1.428 192 D HN 0.818 nan 8.370 nan 0.000 0.586 193 A N -0.089 122.858 122.820 0.211 0.000 2.323 193 A HA 0.615 4.935 4.320 0.000 0.000 0.305 193 A C -0.224 177.365 177.584 0.007 0.000 1.275 193 A CA -0.292 51.862 52.037 0.196 0.000 0.804 193 A CB 0.165 19.313 19.000 0.247 0.000 1.152 193 A HN 0.720 nan 8.150 nan 0.000 0.487 194 S N 0.746 116.424 115.700 -0.036 0.000 2.851 194 S HA 0.764 5.234 4.470 0.000 0.000 0.317 194 S C -0.094 174.323 174.600 -0.305 0.000 1.144 194 S CA -0.492 57.530 58.200 -0.297 0.000 0.862 194 S CB 0.390 63.474 63.200 -0.193 0.000 1.259 194 S HN 0.357 nan 8.310 nan 0.000 0.564 195 F N 0.571 120.550 119.950 0.049 0.000 2.776 195 F HA 0.415 4.942 4.527 0.000 0.000 0.300 195 F C 0.908 176.817 175.800 0.182 0.000 1.116 195 F CA -0.305 57.776 58.000 0.135 0.000 1.375 195 F CB -0.134 38.901 39.000 0.059 0.000 1.109 195 F HN 0.131 nan 8.300 nan 0.000 0.585 196 M N 1.568 121.216 119.600 0.079 0.000 2.250 196 M HA 0.221 4.701 4.480 0.000 0.000 0.344 196 M C 0.037 176.337 176.300 -0.001 0.000 1.150 196 M CA -0.084 55.151 55.300 -0.109 0.000 1.147 196 M CB 0.676 32.944 32.600 -0.553 0.000 1.498 196 M HN 0.240 nan 8.290 nan 0.000 0.461 197 Q N 0.600 120.374 119.800 -0.043 0.000 2.340 197 Q HA 0.683 5.023 4.340 0.000 0.000 0.268 197 Q C -1.364 174.693 176.000 0.095 0.000 1.031 197 Q CA -0.746 55.008 55.803 -0.081 0.000 0.804 197 Q CB 1.487 29.819 28.738 -0.677 0.000 1.286 197 Q HN 0.581 nan 8.270 nan 0.000 0.448 198 T N 2.941 117.616 114.554 0.202 0.000 2.855 198 T HA 0.463 4.813 4.350 0.000 0.000 0.281 198 T C -0.033 174.625 174.700 -0.071 0.000 1.007 198 T CA -0.742 61.359 62.100 0.001 0.000 1.009 198 T CB 0.837 69.618 68.868 -0.144 0.000 0.983 198 T HN 0.461 nan 8.240 nan 0.000 0.455 199 L N 2.354 123.457 121.223 -0.201 0.000 2.331 199 L HA 0.456 4.796 4.340 0.000 0.000 0.278 199 L C -0.840 175.847 176.870 -0.306 0.000 1.106 199 L CA -0.463 54.307 54.840 -0.117 0.000 0.824 199 L CB 0.537 42.550 42.059 -0.076 0.000 1.142 199 L HN 0.613 nan 8.230 nan 0.000 0.443 200 W N 2.039 123.347 121.300 0.014 0.000 2.761 200 W HA 0.411 5.071 4.660 0.000 0.000 0.340 200 W C -0.420 176.101 176.519 0.004 0.000 1.072 200 W CA -0.432 56.907 57.345 -0.009 0.000 1.215 200 W CB 1.526 30.963 29.460 -0.038 0.000 1.420 200 W HN 0.348 nan 8.180 nan 0.000 0.519 201 N N 2.091 120.932 118.700 0.234 0.000 2.362 201 N HA 0.567 5.307 4.740 0.000 0.000 0.298 201 N C -0.900 174.688 175.510 0.130 0.000 1.048 201 N CA -0.735 52.401 53.050 0.143 0.000 0.858 201 N CB 1.343 39.877 38.487 0.079 0.000 1.218 201 N HN 0.214 nan 8.380 nan 0.000 0.488 202 M N 1.377 121.027 119.600 0.084 0.000 2.131 202 M HA 0.320 4.800 4.480 0.000 0.000 0.345 202 M C -0.023 176.299 176.300 0.037 0.000 1.060 202 M CA -0.465 54.863 55.300 0.048 0.000 1.011 202 M CB 0.326 32.937 32.600 0.019 0.000 1.328 202 M HN 0.681 nan 8.290 nan 0.000 0.396 203 N N 4.333 123.056 118.700 0.038 0.000 2.455 203 N HA 0.623 5.363 4.740 0.000 0.000 0.280 203 N C -2.829 172.694 175.510 0.021 0.000 1.055 203 N CA -1.576 51.490 53.050 0.026 0.000 0.961 203 N CB 0.376 38.878 38.487 0.024 0.000 1.121 203 N HN 0.252 nan 8.380 nan 0.000 0.476 204 P HA 0.621 nan 4.420 nan 0.000 0.276 204 P C 1.180 178.484 177.300 0.006 0.000 1.261 204 P CA 1.019 64.126 63.100 0.012 0.000 0.800 204 P CB 0.256 31.963 31.700 0.011 0.000 1.066 205 I N 0.000 120.572 120.570 0.003 0.000 2.984 205 I HA 0.000 4.170 4.170 0.000 0.000 0.288 205 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 205 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494