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_B DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVLXE QLKLCLAAEX XXXRLCFLEP TSXXXXXXPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LANTXXXXXX XXXXXGHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXXL AFDVGLQEDA TGEACWWTMH PASXXXSEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTAXXELQV DASFMQTLWN MNP 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 0.000 175.604 176.000 -0.660 0.000 1.003 12 Q CA 0.000 55.498 55.803 -0.509 0.000 1.022 12 Q CB 0.000 28.605 28.738 -0.222 0.000 1.108 13 F N 0.512 120.459 119.950 -0.005 0.000 2.598 13 F HA 0.584 5.123 4.527 0.020 0.000 0.327 13 F C 0.377 176.163 175.800 -0.023 0.000 1.057 13 F CA -0.987 57.003 58.000 -0.016 0.000 0.957 13 F CB 1.074 40.058 39.000 -0.025 0.000 1.278 13 F HN 0.306 nan 8.300 nan 0.000 0.484 14 L N 2.792 124.114 121.223 0.165 0.000 2.319 14 L HA 0.454 4.779 4.340 -0.024 0.000 0.280 14 L C 0.084 176.990 176.870 0.059 0.000 1.099 14 L CA -0.201 54.682 54.840 0.072 0.000 0.828 14 L CB 0.569 42.643 42.059 0.025 0.000 1.150 14 L HN 0.585 nan 8.230 nan 0.000 0.442 15 R N 0.837 121.367 120.500 0.050 0.000 2.902 15 R HA 0.496 4.822 4.340 -0.024 0.000 0.258 15 R C -0.251 176.068 176.300 0.032 0.000 1.071 15 R CA -0.807 55.317 56.100 0.040 0.000 1.024 15 R CB 1.786 32.116 30.300 0.049 0.000 1.184 15 R HN 0.636 nan 8.270 nan 0.000 0.492 16 T N -1.239 113.336 114.554 0.034 0.000 2.856 16 T HA 0.080 4.415 4.350 -0.024 0.000 0.306 16 T C 0.054 174.775 174.700 0.035 0.000 1.062 16 T CA -0.319 61.806 62.100 0.041 0.000 1.083 16 T CB 0.346 69.247 68.868 0.055 0.000 0.984 16 T HN 0.687 nan 8.240 nan 0.000 0.542 17 D N -1.222 119.198 120.400 0.034 0.000 3.046 17 D HA -0.122 4.504 4.640 -0.024 0.000 0.210 17 D C -0.642 175.668 176.300 0.017 0.000 1.124 17 D CA 1.357 55.372 54.000 0.024 0.000 0.986 17 D CB -1.576 39.237 40.800 0.023 0.000 1.118 17 D HN 0.723 nan 8.370 nan 0.000 0.416 18 D N 1.075 121.487 120.400 0.020 0.000 2.350 18 D HA 0.232 4.858 4.640 -0.024 0.000 0.249 18 D C 0.507 176.815 176.300 0.015 0.000 1.119 18 D CA 0.273 54.282 54.000 0.017 0.000 0.886 18 D CB 0.512 41.324 40.800 0.021 0.000 1.195 18 D HN 0.134 nan 8.370 nan 0.000 0.437 19 E N 0.904 121.108 120.200 0.007 0.000 2.130 19 E HA 0.382 4.718 4.350 -0.024 0.000 0.284 19 E C -0.353 176.257 176.600 0.017 0.000 1.018 19 E CA -0.687 55.714 56.400 0.003 0.000 0.817 19 E CB 1.191 30.880 29.700 -0.018 0.000 1.078 19 E HN 0.245 nan 8.360 nan 0.000 0.396 20 V N 0.015 119.954 119.914 0.041 0.000 3.001 20 V HA 0.713 4.819 4.120 -0.024 0.000 0.314 20 V C -0.234 175.916 176.094 0.094 0.000 1.099 20 V CA -1.102 61.230 62.300 0.054 0.000 0.989 20 V CB 1.726 33.576 31.823 0.044 0.000 1.040 20 V HN 0.373 nan 8.190 nan 0.000 0.434 21 V N 0.689 120.652 119.914 0.082 0.000 2.448 21 V HA 0.702 4.808 4.120 -0.024 0.000 0.295 21 V C -0.504 175.651 176.094 0.101 0.000 1.025 21 V CA -0.718 61.651 62.300 0.115 0.000 0.859 21 V CB 1.092 32.960 31.823 0.075 0.000 0.988 21 V HN 0.790 nan 8.190 nan 0.000 0.431 22 L N 4.741 126.025 121.223 0.101 0.000 2.325 22 L HA 0.617 4.943 4.340 -0.024 0.000 0.284 22 L C 0.728 177.754 176.870 0.261 0.000 1.089 22 L CA 1.148 56.048 54.840 0.099 0.000 0.836 22 L CB 0.639 42.599 42.059 -0.164 0.000 1.184 22 L HN 1.064 nan 8.230 nan 0.000 0.444 23 Q N 2.609 122.561 119.800 0.254 0.000 2.342 23 Q HA 0.762 5.088 4.340 -0.024 0.000 0.267 23 Q C -0.401 175.625 176.000 0.044 0.000 1.038 23 Q CA -0.505 55.388 55.803 0.150 0.000 0.832 23 Q CB 2.016 30.795 28.738 0.068 0.000 1.323 23 Q HN 0.881 nan 8.270 nan 0.000 0.448 24 C N -2.031 117.169 119.300 -0.168 0.000 3.259 24 C HA 1.108 5.554 4.460 -0.024 0.000 0.328 24 C C 0.318 175.156 174.990 -0.252 0.000 1.425 24 C CA -0.237 58.549 59.018 -0.387 0.000 1.465 24 C CB 1.461 28.614 27.740 -0.979 0.000 1.890 24 C HN 1.680 nan 8.230 nan 0.000 0.450 25 S N -0.381 115.168 115.700 -0.253 0.000 2.548 25 S HA 0.957 5.413 4.470 -0.024 0.000 0.276 25 S C -0.720 173.784 174.600 -0.160 0.000 1.129 25 S CA 0.049 58.152 58.200 -0.162 0.000 0.931 25 S CB 1.231 64.366 63.200 -0.108 0.000 1.068 25 S HN 2.338 nan 8.310 nan 0.000 0.480 26 A N 1.453 124.201 122.820 -0.121 0.000 2.435 26 A HA 0.892 5.198 4.320 -0.024 0.000 0.304 26 A C -0.203 177.341 177.584 -0.065 0.000 1.064 26 A CA -0.622 51.355 52.037 -0.100 0.000 0.727 26 A CB 1.057 19.993 19.000 -0.107 0.000 1.284 26 A HN 0.694 nan 8.150 nan 0.000 0.415 27 T N 2.023 116.546 114.554 -0.052 0.000 2.743 27 T HA 0.485 4.821 4.350 -0.024 0.000 0.293 27 T C 1.249 175.931 174.700 -0.028 0.000 0.945 27 T CA 0.434 62.513 62.100 -0.036 0.000 1.030 27 T CB 1.032 69.882 68.868 -0.029 0.000 0.912 27 T HN 1.105 nan 8.240 nan 0.000 0.483 28 V N 4.510 124.410 119.914 -0.023 0.000 2.599 28 V HA 0.426 4.532 4.120 -0.024 0.000 0.237 28 V C 1.053 177.140 176.094 -0.012 0.000 1.081 28 V CA 0.761 63.051 62.300 -0.017 0.000 1.107 28 V CB -0.564 31.250 31.823 -0.016 0.000 0.808 28 V HN 0.678 nan 8.190 nan 0.000 0.486 32 Q N 0.062 119.848 119.800 -0.022 0.000 2.398 32 Q HA 0.848 5.174 4.340 -0.024 0.000 0.251 32 Q C 0.413 176.395 176.000 -0.031 0.000 0.999 32 Q CA -0.091 55.694 55.803 -0.030 0.000 0.874 32 Q CB 0.438 29.157 28.738 -0.031 0.000 1.215 32 Q HN 2.276 nan 8.270 nan 0.000 0.470 33 L N 0.355 121.556 121.223 -0.035 0.000 2.326 33 L HA 0.988 5.313 4.340 -0.024 0.000 0.278 33 L C 0.652 177.494 176.870 -0.046 0.000 1.092 33 L CA -0.532 54.288 54.840 -0.033 0.000 0.810 33 L CB 0.042 42.084 42.059 -0.028 0.000 1.153 33 L HN 1.115 nan 8.230 nan 0.000 0.439 34 K N 3.945 124.323 120.400 -0.036 0.000 2.234 34 K HA 0.789 5.095 4.320 -0.024 0.000 0.277 34 K C -0.869 175.711 176.600 -0.033 0.000 1.038 34 K CA -0.320 55.941 56.287 -0.042 0.000 0.888 34 K CB 0.683 33.166 32.500 -0.027 0.000 1.091 34 K HN 0.809 nan 8.250 nan 0.000 0.467 35 L N 2.130 123.321 121.223 -0.054 0.000 2.356 35 L HA 0.558 4.884 4.340 -0.024 0.000 0.277 35 L C -0.301 176.569 176.870 -0.001 0.000 0.996 35 L CA -1.137 53.685 54.840 -0.030 0.000 0.822 35 L CB 1.777 43.806 42.059 -0.051 0.000 1.256 35 L HN 0.885 nan 8.230 nan 0.000 0.413 36 C N 1.830 121.154 119.300 0.039 0.000 2.382 36 C HA 0.607 5.053 4.460 -0.024 0.000 0.327 36 C C 0.095 175.134 174.990 0.082 0.000 1.250 36 C CA -1.289 57.780 59.018 0.085 0.000 1.707 36 C CB 0.911 28.690 27.740 0.066 0.000 2.272 36 C HN 0.713 nan 8.230 nan 0.000 0.506 37 L N 3.232 124.545 121.223 0.149 0.000 2.534 37 L HA 0.457 4.783 4.340 -0.024 0.000 0.271 37 L C 0.399 177.276 176.870 0.011 0.000 1.178 37 L CA 0.844 55.728 54.840 0.075 0.000 0.907 37 L CB -0.206 41.857 42.059 0.007 0.000 1.164 37 L HN 1.020 nan 8.230 nan 0.000 0.482 38 A N 4.588 127.245 122.820 -0.272 0.000 2.374 38 A HA 0.991 5.297 4.320 -0.024 0.000 0.317 38 A C -0.919 176.218 177.584 -0.745 0.000 1.094 38 A CA -0.025 51.698 52.037 -0.525 0.000 0.765 38 A CB 1.586 20.087 19.000 -0.832 0.000 1.268 38 A HN 1.161 nan 8.150 nan 0.000 0.438 39 A N 0.062 122.625 122.820 -0.429 0.000 2.572 39 A HA 0.912 5.218 4.320 -0.024 0.000 0.295 39 A C -0.391 177.113 177.584 -0.134 0.000 1.072 39 A CA 0.367 52.227 52.037 -0.295 0.000 0.691 39 A CB 1.000 19.765 19.000 -0.393 0.000 1.291 39 A HN 1.889 nan 8.150 nan 0.000 0.404 46 L N 0.883 122.155 121.223 0.081 0.000 2.464 46 L HA 0.511 4.836 4.340 -0.024 0.000 0.264 46 L C 0.404 177.360 176.870 0.143 0.000 1.199 46 L CA -0.724 54.176 54.840 0.100 0.000 0.818 46 L CB 1.248 43.364 42.059 0.096 0.000 1.102 46 L HN 0.746 nan 8.230 nan 0.000 0.473 47 C N 2.360 121.728 119.300 0.113 0.000 2.435 47 C HA 0.468 4.913 4.460 -0.024 0.000 0.375 47 C C 0.322 175.409 174.990 0.162 0.000 1.281 47 C CA -0.825 58.239 59.018 0.077 0.000 1.963 47 C CB -0.892 26.849 27.740 0.002 0.000 2.490 47 C HN 0.576 nan 8.230 nan 0.000 0.557 48 F N 1.175 121.151 119.950 0.043 0.000 2.629 48 F HA 0.915 5.429 4.527 -0.021 0.000 0.386 48 F C -0.909 174.932 175.800 0.068 0.000 1.135 48 F CA -1.601 56.427 58.000 0.047 0.000 1.116 48 F CB 0.564 39.581 39.000 0.029 0.000 1.426 48 F HN 0.207 nan 8.300 nan 0.000 0.501 49 L N 0.876 122.228 121.223 0.215 0.000 2.404 49 L HA 0.587 4.913 4.340 -0.024 0.000 0.272 49 L C -0.390 176.575 176.870 0.158 0.000 0.980 49 L CA -0.656 54.240 54.840 0.094 0.000 0.836 49 L CB 1.585 43.702 42.059 0.097 0.000 1.238 49 L HN 0.910 nan 8.230 nan 0.000 0.408 50 E N 4.463 124.710 120.200 0.078 0.000 2.130 50 E HA 0.565 4.900 4.350 -0.024 0.000 0.284 50 E C -2.714 173.925 176.600 0.064 0.000 1.018 50 E CA -1.777 54.691 56.400 0.113 0.000 0.817 50 E CB 0.356 30.111 29.700 0.092 0.000 1.078 50 E HN 0.287 nan 8.360 nan 0.000 0.396 51 P HA 0.315 nan 4.420 nan 0.000 0.274 51 P C -0.055 177.260 177.300 0.025 0.000 1.246 51 P CA -0.242 62.877 63.100 0.031 0.000 0.795 51 P CB 1.134 32.850 31.700 0.027 0.000 1.006 52 T N -2.733 111.828 114.554 0.013 0.000 2.918 52 T HA 0.612 4.948 4.350 -0.024 0.000 0.286 52 T C 0.233 174.937 174.700 0.006 0.000 1.026 52 T CA -0.661 61.445 62.100 0.010 0.000 1.031 52 T CB 0.770 69.641 68.868 0.006 0.000 1.046 52 T HN 0.409 nan 8.240 nan 0.000 0.479 61 D N -1.079 119.334 120.400 0.021 0.000 2.966 61 D HA 0.440 5.066 4.640 -0.024 0.000 0.222 61 D C 0.934 177.222 176.300 -0.018 0.000 1.292 61 D CA -0.647 53.353 54.000 -0.000 0.000 0.907 61 D CB 0.516 41.313 40.800 -0.005 0.000 1.621 61 D HN 0.296 nan 8.370 nan 0.000 0.557 62 L N 1.181 122.389 121.223 -0.025 0.000 2.291 62 L HA 0.403 4.729 4.340 -0.024 0.000 0.214 62 L C 2.334 179.159 176.870 -0.075 0.000 1.120 62 L CA 1.832 56.650 54.840 -0.038 0.000 0.799 62 L CB -1.426 40.617 42.059 -0.027 0.000 0.925 62 L HN 0.741 nan 8.230 nan 0.000 0.446 63 A N 0.025 122.799 122.820 -0.077 0.000 1.933 63 A HA 0.074 4.380 4.320 -0.024 0.000 0.218 63 A C 2.462 179.920 177.584 -0.209 0.000 1.175 63 A CA 2.785 54.760 52.037 -0.102 0.000 0.628 63 A CB -0.838 18.130 19.000 -0.053 0.000 0.814 63 A HN 1.385 nan 8.150 nan 0.000 0.444 64 I N -2.674 117.786 120.570 -0.184 0.000 3.226 64 I HA 0.016 4.171 4.170 -0.024 0.000 0.277 64 I C 2.347 178.408 176.117 -0.095 0.000 1.243 64 I CA 1.484 62.704 61.300 -0.134 0.000 1.459 64 I CB -1.619 36.351 38.000 -0.050 0.000 1.093 64 I HN 0.497 nan 8.210 nan 0.000 0.453 65 C N -0.490 118.734 119.300 -0.127 0.000 2.634 65 C HA 0.276 4.722 4.460 -0.024 0.000 0.268 65 C C 1.617 176.552 174.990 -0.091 0.000 1.322 65 C CA -0.636 58.345 59.018 -0.062 0.000 1.737 65 C CB -1.200 26.532 27.740 -0.012 0.000 1.976 65 C HN 0.781 nan 8.230 nan 0.000 0.547 66 C N 2.122 121.273 119.300 -0.249 0.000 2.576 66 C HA 0.519 4.965 4.460 -0.024 0.000 0.401 66 C C -0.486 174.243 174.990 -0.436 0.000 1.314 66 C CA -0.087 58.797 59.018 -0.223 0.000 1.855 66 C CB -1.829 25.792 27.740 -0.198 0.000 2.537 66 C HN 0.463 nan 8.230 nan 0.000 0.578 67 F N 3.037 122.923 119.950 -0.107 0.000 2.561 67 F HA 0.540 5.052 4.527 -0.025 0.000 0.321 67 F C 0.720 176.464 175.800 -0.093 0.000 1.065 67 F CA -0.346 57.593 58.000 -0.102 0.000 0.934 67 F CB 2.110 41.056 39.000 -0.090 0.000 1.215 67 F HN 0.546 nan 8.300 nan 0.000 0.471 68 T N 0.828 115.439 114.554 0.094 0.000 2.779 68 T HA 0.533 4.869 4.350 -0.024 0.000 0.280 68 T C -0.522 174.209 174.700 0.052 0.000 0.987 68 T CA -0.769 61.353 62.100 0.037 0.000 0.966 68 T CB 0.818 69.675 68.868 -0.019 0.000 0.933 68 T HN 0.417 nan 8.240 nan 0.000 0.442 69 L N 3.240 124.487 121.223 0.039 0.000 2.505 69 L HA 0.210 4.536 4.340 -0.024 0.000 0.279 69 L C 1.831 178.726 176.870 0.041 0.000 1.211 69 L CA -0.206 54.654 54.840 0.033 0.000 1.059 69 L CB -0.232 41.843 42.059 0.028 0.000 1.340 69 L HN 0.849 nan 8.230 nan 0.000 0.447 70 E N 2.249 122.476 120.200 0.045 0.000 2.046 70 E HA -0.086 4.250 4.350 -0.024 0.000 0.190 70 E C 0.597 177.244 176.600 0.078 0.000 0.982 70 E CA 0.833 57.270 56.400 0.061 0.000 0.800 70 E CB 0.427 30.186 29.700 0.098 0.000 0.756 70 E HN 0.627 nan 8.360 nan 0.000 0.449 71 Q N -0.170 119.679 119.800 0.081 0.000 2.340 71 Q HA 0.335 4.661 4.340 -0.024 0.000 0.276 71 Q C -1.902 174.276 176.000 0.297 0.000 1.048 71 Q CA -0.598 55.317 55.803 0.186 0.000 0.832 71 Q CB 2.214 31.117 28.738 0.275 0.000 1.373 71 Q HN 0.055 nan 8.270 nan 0.000 0.409 72 S N 3.505 119.383 115.700 0.297 0.000 2.532 72 S HA 0.786 5.242 4.470 -0.024 0.000 0.299 72 S C -1.416 173.333 174.600 0.248 0.000 1.105 72 S CA -0.419 57.972 58.200 0.317 0.000 1.018 72 S CB 0.642 63.964 63.200 0.203 0.000 1.021 72 S HN 0.563 nan 8.310 nan 0.000 0.483 73 L N 2.949 124.267 121.223 0.159 0.000 2.393 73 L HA 0.575 4.901 4.340 -0.024 0.000 0.260 73 L C 0.223 176.911 176.870 -0.303 0.000 1.002 73 L CA -0.904 53.877 54.840 -0.099 0.000 0.818 73 L CB 2.532 44.391 42.059 -0.333 0.000 1.369 73 L HN 0.774 nan 8.230 nan 0.000 0.412 74 S N 0.008 115.379 115.700 -0.549 0.000 2.614 74 S HA 0.248 4.704 4.470 -0.024 0.000 0.265 74 S C 1.131 175.495 174.600 -0.394 0.000 1.303 74 S CA -0.770 56.978 58.200 -0.754 0.000 1.000 74 S CB 1.406 64.200 63.200 -0.676 0.000 0.935 74 S HN 0.338 nan 8.310 nan 0.000 0.551 75 V N 1.956 121.696 119.914 -0.290 0.000 2.282 75 V HA -0.233 3.873 4.120 -0.024 0.000 0.249 75 V C 3.436 179.412 176.094 -0.198 0.000 1.057 75 V CA 2.761 64.943 62.300 -0.198 0.000 1.032 75 V CB -2.132 29.623 31.823 -0.113 0.000 0.645 75 V HN 0.973 nan 8.190 nan 0.000 0.447 76 R N -0.087 120.308 120.500 -0.175 0.000 2.092 76 R HA 0.083 4.408 4.340 -0.024 0.000 0.231 76 R C 2.297 178.498 176.300 -0.165 0.000 1.119 76 R CA 1.894 57.907 56.100 -0.145 0.000 0.970 76 R CB -1.437 28.798 30.300 -0.109 0.000 0.864 76 R HN 0.647 nan 8.270 nan 0.000 0.440 77 A N 0.531 123.231 122.820 -0.199 0.000 1.969 77 A HA 0.098 4.404 4.320 -0.024 0.000 0.218 77 A C 2.338 179.770 177.584 -0.253 0.000 1.169 77 A CA 1.503 53.422 52.037 -0.197 0.000 0.635 77 A CB -0.315 18.569 19.000 -0.193 0.000 0.810 77 A HN 0.497 nan 8.150 nan 0.000 0.445 78 L N -0.632 120.384 121.223 -0.344 0.000 2.072 78 L HA -0.041 4.284 4.340 -0.024 0.000 0.205 78 L C 2.820 179.492 176.870 -0.330 0.000 1.079 78 L CA 2.715 57.272 54.840 -0.472 0.000 0.752 78 L CB -1.035 40.636 42.059 -0.647 0.000 0.906 78 L HN 0.463 nan 8.230 nan 0.000 0.436 79 Q N -0.294 119.359 119.800 -0.245 0.000 2.170 79 Q HA -0.261 4.065 4.340 -0.024 0.000 0.203 79 Q C 2.213 178.130 176.000 -0.139 0.000 0.976 79 Q CA 1.914 57.612 55.803 -0.175 0.000 0.858 79 Q CB -0.968 27.687 28.738 -0.139 0.000 0.907 79 Q HN 0.770 nan 8.270 nan 0.000 0.433 80 E N -0.444 119.674 120.200 -0.136 0.000 2.076 80 E HA -0.127 4.209 4.350 -0.024 0.000 0.190 80 E C 2.159 178.700 176.600 -0.099 0.000 0.979 80 E CA 1.415 57.753 56.400 -0.103 0.000 0.807 80 E CB -0.068 29.577 29.700 -0.092 0.000 0.761 80 E HN 0.762 nan 8.360 nan 0.000 0.454 81 M N -0.340 119.187 119.600 -0.123 0.000 2.319 81 M HA 0.004 4.470 4.480 -0.024 0.000 0.265 81 M C 1.586 177.832 176.300 -0.090 0.000 1.068 81 M CA 1.439 56.678 55.300 -0.101 0.000 1.118 81 M CB -0.137 32.397 32.600 -0.110 0.000 1.395 81 M HN 0.032 nan 8.290 nan 0.000 0.435 82 L N 0.296 121.449 121.223 -0.118 0.000 2.240 82 L HA 0.094 4.420 4.340 -0.024 0.000 0.211 82 L C 2.756 179.586 176.870 -0.067 0.000 1.106 82 L CA 0.799 55.585 54.840 -0.090 0.000 0.793 82 L CB -0.820 41.168 42.059 -0.118 0.000 0.927 82 L HN 0.539 nan 8.230 nan 0.000 0.446 83 A N -0.543 122.234 122.820 -0.071 0.000 2.067 83 A HA -0.037 4.269 4.320 -0.024 0.000 0.217 83 A C 0.712 178.270 177.584 -0.043 0.000 1.156 83 A CA 0.660 52.664 52.037 -0.055 0.000 0.683 83 A CB -0.283 18.682 19.000 -0.058 0.000 0.808 83 A HN 0.346 nan 8.150 nan 0.000 0.455 84 N N 1.680 120.353 118.700 -0.045 0.000 2.767 84 N HA 0.276 5.002 4.740 -0.024 0.000 0.238 84 N C -0.259 175.235 175.510 -0.026 0.000 1.083 84 N CA 0.450 53.480 53.050 -0.034 0.000 0.964 84 N CB 0.701 39.167 38.487 -0.035 0.000 1.252 84 N HN 0.521 nan 8.380 nan 0.000 0.512 98 H N 0.941 120.029 119.070 0.029 0.000 2.645 98 H HA 0.838 5.380 4.556 -0.024 0.000 0.257 98 H C 0.111 175.456 175.328 0.029 0.000 1.269 98 H CA -0.533 55.533 56.048 0.030 0.000 1.409 98 H CB 0.162 29.941 29.762 0.029 0.000 1.434 98 H HN 0.494 nan 8.280 nan 0.000 0.505 99 R N 1.642 122.159 120.500 0.029 0.000 2.312 99 R HA 0.365 4.691 4.340 -0.024 0.000 0.311 99 R C -0.263 176.038 176.300 0.001 0.000 1.004 99 R CA -0.610 55.500 56.100 0.016 0.000 0.902 99 R CB 1.307 31.623 30.300 0.027 0.000 1.073 99 R HN 0.607 nan 8.270 nan 0.000 0.457 100 T N 4.086 118.623 114.554 -0.029 0.000 2.902 100 T HA 0.052 4.388 4.350 -0.024 0.000 0.301 100 T C 0.234 174.861 174.700 -0.120 0.000 1.012 100 T CA -0.230 61.829 62.100 -0.068 0.000 1.151 100 T CB 0.228 69.004 68.868 -0.154 0.000 0.946 100 T HN 0.098 nan 8.240 nan 0.000 0.542 101 L N 4.078 125.234 121.223 -0.112 0.000 2.349 101 L HA 0.411 4.737 4.340 -0.024 0.000 0.275 101 L C 0.050 176.747 176.870 -0.287 0.000 1.115 101 L CA 0.315 55.059 54.840 -0.161 0.000 0.820 101 L CB 0.377 42.368 42.059 -0.113 0.000 1.135 101 L HN 0.512 nan 8.230 nan 0.000 0.445 102 L N 3.229 124.228 121.223 -0.374 0.000 2.346 102 L HA 0.438 4.764 4.340 -0.024 0.000 0.274 102 L C -0.812 175.884 176.870 -0.290 0.000 1.007 102 L CA -0.986 53.609 54.840 -0.407 0.000 0.818 102 L CB 1.344 43.044 42.059 -0.598 0.000 1.284 102 L HN 0.327 nan 8.230 nan 0.000 0.424 103 Y N 1.298 121.547 120.300 -0.085 0.000 2.620 103 Y HA 0.293 4.821 4.550 -0.038 0.000 0.330 103 Y C 1.335 177.229 175.900 -0.009 0.000 1.186 103 Y CA 1.572 59.650 58.100 -0.037 0.000 1.467 103 Y CB 0.658 39.118 38.460 -0.001 0.000 1.262 103 Y HN 0.838 nan 8.280 nan 0.000 0.550 104 G N 0.910 109.754 108.800 0.074 0.000 2.349 104 G HA2 -0.262 3.684 3.960 -0.024 0.000 0.213 104 G HA3 -0.262 3.684 3.960 -0.024 0.000 0.213 104 G C -0.077 174.874 174.900 0.085 0.000 1.044 104 G CA -0.284 44.843 45.100 0.044 0.000 0.633 104 G HN 0.666 nan 8.290 nan 0.000 0.506 105 H N 1.567 120.606 119.070 -0.051 0.000 2.771 105 H HA 0.624 5.168 4.556 -0.020 0.000 0.364 105 H C 0.863 176.192 175.328 0.003 0.000 1.133 105 H CA 0.808 56.839 56.048 -0.029 0.000 1.423 105 H CB 1.051 30.800 29.762 -0.022 0.000 1.425 105 H HN 0.726 nan 8.280 nan 0.000 0.606 106 A N 3.044 125.937 122.820 0.122 0.000 2.301 106 A HA 0.565 4.870 4.320 -0.024 0.000 0.312 106 A C 0.001 177.834 177.584 0.415 0.000 1.182 106 A CA -0.670 51.503 52.037 0.227 0.000 0.826 106 A CB -0.030 19.067 19.000 0.163 0.000 1.134 106 A HN 0.713 nan 8.150 nan 0.000 0.501 107 I N -0.534 120.280 120.570 0.406 0.000 2.863 107 I HA 0.792 4.947 4.170 -0.024 0.000 0.311 107 I C -0.935 175.274 176.117 0.154 0.000 1.026 107 I CA -1.208 60.278 61.300 0.310 0.000 1.077 107 I CB 1.733 39.818 38.000 0.142 0.000 1.262 107 I HN 0.440 nan 8.210 nan 0.000 0.461 108 L N 4.438 125.590 121.223 -0.119 0.000 2.342 108 L HA 0.534 4.860 4.340 -0.024 0.000 0.276 108 L C -1.294 175.529 176.870 -0.077 0.000 0.997 108 L CA -0.279 54.325 54.840 -0.392 0.000 0.838 108 L CB 1.252 42.771 42.059 -0.900 0.000 1.224 108 L HN 0.582 nan 8.230 nan 0.000 0.416 109 L N 5.385 126.611 121.223 0.005 0.000 2.259 109 L HA 0.519 4.845 4.340 -0.024 0.000 0.288 109 L C 0.167 177.156 176.870 0.199 0.000 1.051 109 L CA -0.252 54.618 54.840 0.049 0.000 0.824 109 L CB 0.897 42.842 42.059 -0.189 0.000 1.206 109 L HN 0.577 nan 8.230 nan 0.000 0.429 110 R N 2.738 123.309 120.500 0.119 0.000 2.229 110 R HA 0.175 4.501 4.340 -0.024 0.000 0.328 110 R C -0.073 176.203 176.300 -0.039 0.000 1.009 110 R CA -0.631 55.386 56.100 -0.139 0.000 0.864 110 R CB 0.558 30.632 30.300 -0.375 0.000 1.085 110 R HN 0.549 nan 8.270 nan 0.000 0.453 111 H N 4.049 122.989 119.070 -0.216 0.000 3.145 111 H HA 0.005 4.546 4.556 -0.024 0.000 0.263 111 H C 0.629 175.747 175.328 -0.352 0.000 1.057 111 H CA 0.586 56.320 56.048 -0.523 0.000 1.477 111 H CB 1.176 30.676 29.762 -0.438 0.000 1.529 111 H HN 0.868 nan 8.280 nan 0.000 0.508 112 A N 5.305 127.786 122.820 -0.564 0.000 1.978 112 A HA -0.207 4.099 4.320 -0.024 0.000 0.220 112 A C 2.248 179.648 177.584 -0.306 0.000 1.170 112 A CA 1.407 53.231 52.037 -0.355 0.000 0.636 112 A CB -0.532 18.296 19.000 -0.287 0.000 0.810 112 A HN 0.902 nan 8.150 nan 0.000 0.448 113 H N -0.597 118.156 119.070 -0.528 0.000 2.317 113 H HA -0.006 4.536 4.556 -0.024 0.000 0.304 113 H C 2.382 177.639 175.328 -0.119 0.000 1.067 113 H CA 1.812 57.683 56.048 -0.295 0.000 1.352 113 H CB -0.073 29.511 29.762 -0.295 0.000 1.398 113 H HN 0.490 nan 8.280 nan 0.000 0.510 114 S N -0.145 115.651 115.700 0.160 0.000 2.528 114 S HA 0.198 4.654 4.470 -0.024 0.000 0.219 114 S C 1.761 176.366 174.600 0.009 0.000 0.985 114 S CA 1.381 59.676 58.200 0.157 0.000 0.914 114 S CB -0.264 63.096 63.200 0.268 0.000 0.776 114 S HN 0.706 nan 8.310 nan 0.000 0.526 115 R N -0.683 119.771 120.500 -0.077 0.000 4.000 115 R HA -0.196 4.130 4.340 -0.024 0.000 0.362 115 R C 0.425 176.592 176.300 -0.222 0.000 1.183 115 R CA 1.724 57.731 56.100 -0.155 0.000 1.011 115 R CB -2.912 27.326 30.300 -0.103 0.000 1.501 115 R HN 0.640 nan 8.270 nan 0.000 0.553 116 M N -1.391 118.126 119.600 -0.138 0.000 2.369 116 M HA 0.759 5.225 4.480 -0.024 0.000 0.291 116 M C -0.015 176.148 176.300 -0.228 0.000 1.178 116 M CA -0.852 54.390 55.300 -0.097 0.000 0.996 116 M CB 1.278 33.898 32.600 0.033 0.000 1.472 116 M HN 0.261 nan 8.290 nan 0.000 0.496 117 Y N 0.298 120.649 120.300 0.084 0.000 2.429 117 Y HA 0.443 4.979 4.550 -0.024 0.000 0.342 117 Y C -0.521 175.459 175.900 0.133 0.000 1.004 117 Y CA -0.937 57.220 58.100 0.095 0.000 1.075 117 Y CB 1.297 39.766 38.460 0.014 0.000 1.214 117 Y HN 0.425 nan 8.280 nan 0.000 0.455 118 L N 3.994 125.404 121.223 0.311 0.000 2.477 118 L HA 0.345 4.671 4.340 -0.024 0.000 0.272 118 L C 0.029 177.146 176.870 0.412 0.000 1.157 118 L CA 0.615 55.595 54.840 0.232 0.000 0.889 118 L CB -0.181 41.823 42.059 -0.092 0.000 1.158 118 L HN 0.742 nan 8.230 nan 0.000 0.473 119 S N 3.590 119.513 115.700 0.372 0.000 2.661 119 S HA 0.460 4.916 4.470 -0.024 0.000 0.285 119 S C -0.793 174.013 174.600 0.343 0.000 1.138 119 S CA -0.942 57.450 58.200 0.321 0.000 0.855 119 S CB 1.318 64.609 63.200 0.152 0.000 1.136 119 S HN 0.726 nan 8.310 nan 0.000 0.484 120 C N 3.239 122.590 119.300 0.085 0.000 2.203 120 C HA 0.574 5.019 4.460 -0.024 0.000 0.325 120 C C 0.147 175.193 174.990 0.093 0.000 1.156 120 C CA -0.790 58.266 59.018 0.063 0.000 1.597 120 C CB -2.295 25.302 27.740 -0.238 0.000 2.148 120 C HN 0.746 nan 8.230 nan 0.000 0.472 121 L N 4.968 126.296 121.223 0.175 0.000 2.472 121 L HA 0.260 4.586 4.340 -0.024 0.000 0.260 121 L C 1.969 178.990 176.870 0.252 0.000 1.209 121 L CA 0.048 54.985 54.840 0.162 0.000 0.817 121 L CB 0.606 42.743 42.059 0.129 0.000 1.106 121 L HN 0.777 nan 8.230 nan 0.000 0.479 122 T N -3.936 110.725 114.554 0.178 0.000 3.023 122 T HA -0.051 4.285 4.350 -0.024 0.000 0.266 122 T C 0.881 175.608 174.700 0.045 0.000 1.093 122 T CA 0.413 62.636 62.100 0.206 0.000 1.129 122 T CB -0.634 68.307 68.868 0.122 0.000 0.899 122 T HN 0.739 nan 8.240 nan 0.000 0.491 123 T N 1.902 116.454 114.554 -0.003 0.000 2.853 123 T HA 0.425 4.761 4.350 -0.024 0.000 0.298 123 T C 0.325 174.884 174.700 -0.234 0.000 0.978 123 T CA -0.685 61.361 62.100 -0.091 0.000 1.152 123 T CB 0.734 69.583 68.868 -0.031 0.000 0.914 123 T HN 0.220 nan 8.240 nan 0.000 0.539 132 A N -0.449 122.440 122.820 0.115 0.000 2.346 132 A HA 0.788 5.094 4.320 -0.024 0.000 0.252 132 A C -0.465 177.225 177.584 0.177 0.000 1.089 132 A CA -0.110 52.020 52.037 0.155 0.000 0.797 132 A CB 0.176 19.256 19.000 0.134 0.000 1.047 132 A HN 0.921 nan 8.150 nan 0.000 0.494 133 F N -0.191 119.761 119.950 0.003 0.000 2.532 133 F HA 0.275 4.788 4.527 -0.024 0.000 0.321 133 F C 0.013 175.848 175.800 0.058 0.000 1.089 133 F CA -0.616 57.393 58.000 0.016 0.000 0.926 133 F CB 1.992 40.982 39.000 -0.016 0.000 1.168 133 F HN 0.503 nan 8.300 nan 0.000 0.459 134 D N 2.284 122.776 120.400 0.152 0.000 2.389 134 D HA 0.228 4.854 4.640 -0.024 0.000 0.247 134 D C -0.544 175.867 176.300 0.185 0.000 1.128 134 D CA 0.323 54.404 54.000 0.135 0.000 0.884 134 D CB 1.705 42.548 40.800 0.072 0.000 1.194 134 D HN 0.030 nan 8.370 nan 0.000 0.441 135 V N 1.954 121.968 119.914 0.167 0.000 2.398 135 V HA 0.733 4.839 4.120 -0.024 0.000 0.286 135 V C 0.882 177.048 176.094 0.119 0.000 1.026 135 V CA -0.433 61.968 62.300 0.170 0.000 0.868 135 V CB 1.457 33.355 31.823 0.126 0.000 0.982 135 V HN 0.657 nan 8.190 nan 0.000 0.443 136 G N 3.396 112.271 108.800 0.126 0.000 2.788 136 G HA2 0.686 4.632 3.960 -0.024 0.000 0.293 136 G HA3 0.686 4.632 3.960 -0.024 0.000 0.293 136 G C -1.333 173.625 174.900 0.096 0.000 1.392 136 G CA -0.980 44.176 45.100 0.093 0.000 0.810 136 G HN 0.556 nan 8.290 nan 0.000 0.508 137 L N 0.028 121.288 121.223 0.061 0.000 2.418 137 L HA 0.544 4.869 4.340 -0.024 0.000 0.265 137 L C 0.231 177.158 176.870 0.095 0.000 1.143 137 L CA -0.378 54.500 54.840 0.064 0.000 0.809 137 L CB 1.445 43.494 42.059 -0.016 0.000 1.124 137 L HN 0.472 nan 8.230 nan 0.000 0.456 138 Q N 0.690 120.571 119.800 0.134 0.000 2.274 138 Q HA 0.179 4.505 4.340 -0.024 0.000 0.268 138 Q C -0.012 176.095 176.000 0.178 0.000 1.015 138 Q CA -0.419 55.468 55.803 0.140 0.000 0.775 138 Q CB 2.024 30.847 28.738 0.142 0.000 1.256 138 Q HN 0.633 nan 8.270 nan 0.000 0.442 139 E N 1.509 121.785 120.200 0.128 0.000 2.077 139 E HA -0.134 4.202 4.350 -0.024 0.000 0.193 139 E C -0.193 176.500 176.600 0.155 0.000 0.989 139 E CA 0.813 57.292 56.400 0.132 0.000 0.800 139 E CB 0.250 30.000 29.700 0.083 0.000 0.746 139 E HN 0.474 nan 8.360 nan 0.000 0.452 140 D N -0.917 119.543 120.400 0.100 0.000 2.351 140 D HA 0.141 4.767 4.640 -0.024 0.000 0.251 140 D C 0.012 176.292 176.300 -0.035 0.000 1.137 140 D CA 0.006 54.032 54.000 0.043 0.000 0.879 140 D CB 1.494 42.309 40.800 0.024 0.000 1.181 140 D HN 0.048 nan 8.370 nan 0.000 0.448 141 A N 2.782 125.511 122.820 -0.152 0.000 2.275 141 A HA 0.127 4.433 4.320 -0.024 0.000 0.212 141 A C 0.947 178.386 177.584 -0.242 0.000 1.201 141 A CA 0.240 51.996 52.037 -0.467 0.000 0.843 141 A CB -0.275 18.356 19.000 -0.615 0.000 0.873 141 A HN 0.572 nan 8.150 nan 0.000 0.492 142 T N -2.810 111.688 114.554 -0.094 0.000 2.918 142 T HA 0.596 4.932 4.350 -0.024 0.000 0.283 142 T C 0.428 175.131 174.700 0.005 0.000 1.001 142 T CA -0.001 62.089 62.100 -0.015 0.000 1.041 142 T CB 1.358 70.224 68.868 -0.004 0.000 1.028 142 T HN 1.854 nan 8.240 nan 0.000 0.511 143 G N 0.928 109.752 108.800 0.040 0.000 2.619 143 G HA2 -0.107 3.838 3.960 -0.024 0.000 0.686 143 G HA3 -0.107 3.838 3.960 -0.024 0.000 0.686 143 G C 0.063 175.011 174.900 0.080 0.000 1.256 143 G CA -0.209 44.909 45.100 0.031 0.000 0.826 143 G HN 0.723 nan 8.290 nan 0.000 0.619 144 E N 0.136 120.350 120.200 0.023 0.000 2.358 144 E HA 0.091 4.427 4.350 -0.024 0.000 0.195 144 E C 2.704 179.277 176.600 -0.045 0.000 1.010 144 E CA 0.933 57.341 56.400 0.013 0.000 0.856 144 E CB 0.015 29.673 29.700 -0.071 0.000 0.795 144 E HN 0.784 nan 8.360 nan 0.000 0.504 145 A N 0.798 123.567 122.820 -0.084 0.000 1.972 145 A HA -0.173 4.133 4.320 -0.024 0.000 0.219 145 A C 2.319 179.772 177.584 -0.219 0.000 1.169 145 A CA 0.952 52.880 52.037 -0.181 0.000 0.635 145 A CB -0.654 18.295 19.000 -0.084 0.000 0.810 145 A HN 0.372 nan 8.150 nan 0.000 0.446 146 C N -2.753 116.479 119.300 -0.114 0.000 2.435 146 C HA -0.025 4.421 4.460 -0.024 0.000 0.279 146 C C 0.918 175.760 174.990 -0.247 0.000 1.321 146 C CA -0.948 57.971 59.018 -0.165 0.000 1.752 146 C CB -1.610 25.911 27.740 -0.366 0.000 1.959 146 C HN 0.679 nan 8.230 nan 0.000 0.500 147 W N -0.615 120.558 121.300 -0.212 0.000 2.376 147 W HA 0.474 5.118 4.660 -0.026 0.000 0.322 147 W C -0.644 175.655 176.519 -0.367 0.000 1.160 147 W CA -0.417 56.844 57.345 -0.140 0.000 1.218 147 W CB 0.253 29.645 29.460 -0.113 0.000 1.205 147 W HN 0.153 nan 8.180 nan 0.000 0.559 148 W N 1.780 123.184 121.300 0.172 0.000 2.900 148 W HA 0.427 5.074 4.660 -0.022 0.000 0.336 148 W C -0.274 176.300 176.519 0.091 0.000 1.064 148 W CA -1.112 56.277 57.345 0.073 0.000 1.237 148 W CB 1.231 30.673 29.460 -0.031 0.000 1.391 148 W HN 0.175 nan 8.180 nan 0.000 0.468 149 T N 0.302 115.013 114.554 0.261 0.000 2.856 149 T HA 0.664 5.000 4.350 -0.024 0.000 0.292 149 T C -0.079 174.687 174.700 0.110 0.000 0.980 149 T CA -0.687 61.500 62.100 0.144 0.000 1.091 149 T CB 0.862 69.792 68.868 0.103 0.000 0.936 149 T HN 0.358 nan 8.240 nan 0.000 0.503 150 M N 2.991 122.579 119.600 -0.020 0.000 2.188 150 M HA 0.402 4.868 4.480 -0.024 0.000 0.357 150 M C -0.603 175.638 176.300 -0.097 0.000 1.204 150 M CA -0.384 54.933 55.300 0.029 0.000 1.095 150 M CB 0.753 33.359 32.600 0.009 0.000 1.604 150 M HN 0.752 nan 8.290 nan 0.000 0.464 151 H N 1.599 120.870 119.070 0.335 0.000 2.717 151 H HA 0.435 4.976 4.556 -0.024 0.000 0.366 151 H C -2.508 172.977 175.328 0.260 0.000 1.132 151 H CA -1.682 54.551 56.048 0.308 0.000 1.180 151 H CB 1.554 31.459 29.762 0.239 0.000 1.678 151 H HN 0.364 nan 8.280 nan 0.000 0.537 152 P HA 0.027 nan 4.420 nan 0.000 0.267 152 P C -0.035 177.289 177.300 0.041 0.000 1.205 152 P CA 0.092 63.117 63.100 -0.126 0.000 0.765 152 P CB 0.947 32.425 31.700 -0.370 0.000 0.828 153 A N 2.000 124.854 122.820 0.057 0.000 2.067 153 A HA 0.331 4.637 4.320 -0.024 0.000 0.217 153 A C 1.313 178.908 177.584 0.018 0.000 1.156 153 A CA 1.931 54.005 52.037 0.062 0.000 0.683 153 A CB -0.818 18.228 19.000 0.077 0.000 0.808 153 A HN 0.622 nan 8.150 nan 0.000 0.455 159 E N 1.577 121.779 120.200 0.004 0.000 2.292 159 E HA 0.494 4.830 4.350 -0.024 0.000 0.265 159 E C 1.100 177.760 176.600 0.101 0.000 1.093 159 E CA 1.703 58.157 56.400 0.090 0.000 0.922 159 E CB 0.112 29.881 29.700 0.115 0.000 1.001 159 E HN 1.101 nan 8.360 nan 0.000 0.444 160 G N 3.849 112.734 108.800 0.142 0.000 2.480 160 G HA2 -0.195 3.751 3.960 -0.024 0.000 0.193 160 G HA3 -0.195 3.751 3.960 -0.024 0.000 0.193 160 G C 0.130 175.067 174.900 0.062 0.000 1.004 160 G CA -0.270 44.883 45.100 0.088 0.000 0.696 160 G HN 0.514 nan 8.290 nan 0.000 0.478 161 E N 1.045 121.324 120.200 0.132 0.000 2.391 161 E HA 0.423 4.759 4.350 -0.024 0.000 0.255 161 E C 0.132 176.793 176.600 0.103 0.000 1.187 161 E CA -0.189 56.284 56.400 0.122 0.000 0.941 161 E CB 0.615 30.416 29.700 0.168 0.000 1.010 161 E HN 0.264 nan 8.360 nan 0.000 0.458 162 K N 0.520 120.888 120.400 -0.053 0.000 2.295 162 K HA 0.167 4.473 4.320 -0.024 0.000 0.270 162 K C -0.744 175.823 176.600 -0.055 0.000 1.011 162 K CA -0.384 55.762 56.287 -0.236 0.000 0.953 162 K CB 0.835 32.896 32.500 -0.732 0.000 0.956 162 K HN 0.160 nan 8.250 nan 0.000 0.477 163 V N 4.105 123.882 119.914 -0.228 0.000 2.389 163 V HA 0.146 4.252 4.120 -0.024 0.000 0.264 163 V C 0.525 176.701 176.094 0.136 0.000 1.049 163 V CA -0.384 61.766 62.300 -0.251 0.000 0.932 163 V CB 0.476 31.997 31.823 -0.504 0.000 1.011 163 V HN 0.634 nan 8.190 nan 0.000 0.475 164 R N 2.850 123.500 120.500 0.250 0.000 2.582 164 R HA 0.412 4.738 4.340 -0.024 0.000 0.271 164 R C -0.484 175.877 176.300 0.102 0.000 1.078 164 R CA -0.509 55.723 56.100 0.220 0.000 1.127 164 R CB 1.125 31.528 30.300 0.171 0.000 1.038 164 R HN 0.558 nan 8.270 nan 0.000 0.500 165 V N 2.879 122.813 119.914 0.033 0.000 2.450 165 V HA 0.170 4.276 4.120 -0.024 0.000 0.281 165 V C 1.294 177.403 176.094 0.024 0.000 1.019 165 V CA 1.682 63.993 62.300 0.017 0.000 1.062 165 V CB 0.585 32.397 31.823 -0.018 0.000 0.979 165 V HN 1.131 nan 8.190 nan 0.000 0.477 166 G N 4.109 112.934 108.800 0.041 0.000 2.195 166 G HA2 -0.180 3.766 3.960 -0.024 0.000 0.224 166 G HA3 -0.180 3.766 3.960 -0.024 0.000 0.224 166 G C -0.070 174.870 174.900 0.066 0.000 0.990 166 G CA -0.100 45.026 45.100 0.043 0.000 0.639 166 G HN 0.656 nan 8.290 nan 0.000 0.514 167 D N 2.022 122.480 120.400 0.097 0.000 2.414 167 D HA 0.412 5.038 4.640 -0.024 0.000 0.242 167 D C 0.135 176.520 176.300 0.142 0.000 1.129 167 D CA 0.135 54.219 54.000 0.139 0.000 0.885 167 D CB 0.648 41.584 40.800 0.227 0.000 1.198 167 D HN 0.206 nan 8.370 nan 0.000 0.437 168 D N 1.903 122.382 120.400 0.131 0.000 2.308 168 D HA 0.301 4.927 4.640 -0.024 0.000 0.251 168 D C 0.080 176.493 176.300 0.188 0.000 1.127 168 D CA -0.097 53.980 54.000 0.129 0.000 0.876 168 D CB 0.927 41.773 40.800 0.077 0.000 1.176 168 D HN 0.203 nan 8.370 nan 0.000 0.446 169 L N 1.069 122.428 121.223 0.226 0.000 2.350 169 L HA 0.529 4.855 4.340 -0.024 0.000 0.260 169 L C -0.373 176.688 176.870 0.318 0.000 1.015 169 L CA -1.215 53.799 54.840 0.290 0.000 0.821 169 L CB 1.933 44.161 42.059 0.282 0.000 1.370 169 L HN 0.064 nan 8.230 nan 0.000 0.416 170 I N 2.500 123.277 120.570 0.345 0.000 2.359 170 I HA 0.362 4.518 4.170 -0.024 0.000 0.294 170 I C -0.506 175.856 176.117 0.409 0.000 0.987 170 I CA -0.396 61.144 61.300 0.400 0.000 1.225 170 I CB 1.660 39.902 38.000 0.403 0.000 1.366 170 I HN 0.382 nan 8.210 nan 0.000 0.466 171 L N 7.231 128.681 121.223 0.379 0.000 2.295 171 L HA 0.406 4.732 4.340 -0.024 0.000 0.281 171 L C -0.206 176.912 176.870 0.413 0.000 1.018 171 L CA -0.317 54.691 54.840 0.280 0.000 0.841 171 L CB 1.506 43.524 42.059 -0.069 0.000 1.218 171 L HN 0.212 nan 8.230 nan 0.000 0.424 172 V N 1.881 122.047 119.914 0.421 0.000 2.394 172 V HA 0.360 4.466 4.120 -0.024 0.000 0.282 172 V C 0.514 176.721 176.094 0.187 0.000 1.031 172 V CA -0.600 61.851 62.300 0.251 0.000 0.881 172 V CB 1.699 33.610 31.823 0.147 0.000 0.982 172 V HN 0.736 nan 8.190 nan 0.000 0.451 173 S N 3.518 119.194 115.700 -0.039 0.000 2.510 173 S HA 0.147 4.603 4.470 -0.024 0.000 0.279 173 S C 1.071 175.463 174.600 -0.346 0.000 1.284 173 S CA -0.532 57.349 58.200 -0.532 0.000 1.059 173 S CB 1.122 63.898 63.200 -0.706 0.000 0.901 173 S HN 0.482 nan 8.310 nan 0.000 0.491 174 V N 5.328 125.036 119.914 -0.343 0.000 2.427 174 V HA -0.118 3.988 4.120 -0.024 0.000 0.248 174 V C 2.530 178.499 176.094 -0.208 0.000 1.051 174 V CA 2.109 64.292 62.300 -0.194 0.000 1.048 174 V CB -1.005 30.745 31.823 -0.121 0.000 0.666 174 V HN 0.998 nan 8.190 nan 0.000 0.456 175 S N 0.863 116.397 115.700 -0.276 0.000 2.377 175 S HA -0.115 4.340 4.470 -0.024 0.000 0.223 175 S C 1.919 176.367 174.600 -0.253 0.000 1.030 175 S CA 1.222 59.283 58.200 -0.231 0.000 0.970 175 S CB -0.369 62.694 63.200 -0.230 0.000 0.830 175 S HN 0.679 nan 8.310 nan 0.000 0.473 176 S N 0.333 115.825 115.700 -0.346 0.000 2.523 176 S HA 0.296 4.752 4.470 -0.024 0.000 0.217 176 S C 0.262 174.675 174.600 -0.313 0.000 0.996 176 S CA 0.129 58.078 58.200 -0.419 0.000 0.921 176 S CB -0.456 62.314 63.200 -0.717 0.000 0.829 176 S HN 0.507 nan 8.310 nan 0.000 0.495 177 E N 0.430 120.480 120.200 -0.249 0.000 2.586 177 E HA -0.193 4.143 4.350 -0.024 0.000 0.259 177 E C -0.422 176.051 176.600 -0.213 0.000 1.107 177 E CA 0.390 56.690 56.400 -0.166 0.000 0.754 177 E CB -1.232 28.436 29.700 -0.053 0.000 1.335 177 E HN 0.630 nan 8.360 nan 0.000 0.411 178 R N -0.127 120.160 120.500 -0.355 0.000 2.711 178 R HA 0.467 4.793 4.340 -0.024 0.000 0.284 178 R C -0.643 175.529 176.300 -0.214 0.000 0.968 178 R CA -0.816 55.014 56.100 -0.451 0.000 0.924 178 R CB 0.953 30.902 30.300 -0.586 0.000 1.162 178 R HN -0.016 nan 8.270 nan 0.000 0.465 179 Y N 1.345 121.691 120.300 0.077 0.000 2.346 179 Y HA 0.108 4.643 4.550 -0.025 0.000 0.330 179 Y C 0.508 176.567 175.900 0.265 0.000 1.178 179 Y CA -0.571 57.653 58.100 0.206 0.000 1.331 179 Y CB 0.389 38.978 38.460 0.215 0.000 1.253 179 Y HN 0.328 nan 8.280 nan 0.000 0.529 180 L N 4.762 126.247 121.223 0.437 0.000 2.530 180 L HA 0.096 4.422 4.340 -0.024 0.000 0.273 180 L C -0.606 176.606 176.870 0.570 0.000 1.141 180 L CA 0.439 55.450 54.840 0.285 0.000 0.905 180 L CB -0.742 41.150 42.059 -0.278 0.000 1.202 180 L HN 0.645 nan 8.230 nan 0.000 0.473 181 H N 4.070 123.367 119.070 0.379 0.000 2.495 181 H HA 0.534 5.075 4.556 -0.024 0.000 0.348 181 H C -1.197 174.307 175.328 0.294 0.000 1.113 181 H CA -0.876 55.371 56.048 0.331 0.000 1.195 181 H CB 1.531 31.431 29.762 0.229 0.000 1.521 181 H HN 0.599 nan 8.280 nan 0.000 0.509 182 L N 4.825 125.770 121.223 -0.463 0.000 2.257 182 L HA 0.449 4.774 4.340 -0.024 0.000 0.290 182 L C -0.688 175.757 176.870 -0.708 0.000 1.044 182 L CA -0.040 54.539 54.840 -0.435 0.000 0.810 182 L CB 0.444 42.276 42.059 -0.379 0.000 1.193 182 L HN 0.723 nan 8.230 nan 0.000 0.425 183 S N 2.493 118.003 115.700 -0.317 0.000 2.593 183 S HA 0.901 5.357 4.470 -0.024 0.000 0.297 183 S C -0.329 174.254 174.600 -0.030 0.000 1.112 183 S CA -0.619 57.519 58.200 -0.102 0.000 1.043 183 S CB 1.690 64.948 63.200 0.096 0.000 1.054 183 S HN 0.665 nan 8.310 nan 0.000 0.516 184 T N 0.935 115.499 114.554 0.016 0.000 2.916 184 T HA 0.847 5.183 4.350 -0.024 0.000 0.298 184 T C -0.415 174.305 174.700 0.033 0.000 1.031 184 T CA -0.565 61.544 62.100 0.015 0.000 0.993 184 T CB 1.514 70.382 68.868 0.001 0.000 1.045 184 T HN 1.175 nan 8.240 nan 0.000 0.454 189 L N 1.959 123.197 121.223 0.025 0.000 2.462 189 L HA 0.593 4.918 4.340 -0.024 0.000 0.283 189 L C 0.929 177.827 176.870 0.046 0.000 1.166 189 L CA 0.159 55.011 54.840 0.020 0.000 0.964 189 L CB 0.493 42.559 42.059 0.012 0.000 1.294 189 L HN 0.639 nan 8.230 nan 0.000 0.449 190 Q N 2.333 122.160 119.800 0.045 0.000 2.301 190 Q HA 0.689 5.014 4.340 -0.024 0.000 0.267 190 Q C -0.745 175.299 176.000 0.074 0.000 1.035 190 Q CA -0.616 55.233 55.803 0.075 0.000 0.856 190 Q CB 2.896 31.681 28.738 0.078 0.000 1.337 190 Q HN 0.316 nan 8.270 nan 0.000 0.450 191 V N 2.081 122.063 119.914 0.114 0.000 2.384 191 V HA 0.678 4.784 4.120 -0.024 0.000 0.287 191 V C -1.438 174.747 176.094 0.153 0.000 1.020 191 V CA 0.140 62.528 62.300 0.148 0.000 0.850 191 V CB 1.198 33.142 31.823 0.201 0.000 0.987 191 V HN 1.165 nan 8.190 nan 0.000 0.436 192 D N 5.769 126.287 120.400 0.197 0.000 2.846 192 D HA 0.803 5.429 4.640 -0.024 0.000 0.273 192 D C -0.617 175.846 176.300 0.273 0.000 1.145 192 D CA -0.279 53.852 54.000 0.219 0.000 1.091 192 D CB 1.933 42.861 40.800 0.213 0.000 1.364 192 D HN 0.758 nan 8.370 nan 0.000 0.613 193 A N -0.171 122.810 122.820 0.269 0.000 2.466 193 A HA 0.638 4.944 4.320 -0.024 0.000 0.291 193 A C -0.358 177.299 177.584 0.123 0.000 1.234 193 A CA -0.339 51.842 52.037 0.240 0.000 0.752 193 A CB 0.143 19.284 19.000 0.235 0.000 1.153 193 A HN 0.733 nan 8.150 nan 0.000 0.458 194 S N 0.629 116.383 115.700 0.089 0.000 2.823 194 S HA 0.778 5.234 4.470 -0.024 0.000 0.316 194 S C -0.131 174.398 174.600 -0.118 0.000 1.116 194 S CA -0.436 57.711 58.200 -0.089 0.000 0.911 194 S CB 0.446 63.601 63.200 -0.074 0.000 1.276 194 S HN 0.354 nan 8.310 nan 0.000 0.565 195 F N 0.500 120.534 119.950 0.141 0.000 2.765 195 F HA 0.460 4.972 4.527 -0.025 0.000 0.302 195 F C 0.765 176.690 175.800 0.208 0.000 1.111 195 F CA -0.187 57.976 58.000 0.272 0.000 1.359 195 F CB -0.222 38.870 39.000 0.155 0.000 1.097 195 F HN 0.192 nan 8.300 nan 0.000 0.577 196 M N 1.504 121.149 119.600 0.076 0.000 2.157 196 M HA 0.228 4.694 4.480 -0.024 0.000 0.354 196 M C 0.073 176.334 176.300 -0.066 0.000 1.170 196 M CA -0.472 54.747 55.300 -0.135 0.000 1.060 196 M CB 1.228 33.605 32.600 -0.372 0.000 1.615 196 M HN 0.154 nan 8.290 nan 0.000 0.460 197 Q N 1.778 121.458 119.800 -0.199 0.000 2.382 197 Q HA 0.581 4.907 4.340 -0.024 0.000 0.229 197 Q C -1.035 175.039 176.000 0.123 0.000 1.006 197 Q CA -0.422 55.278 55.803 -0.172 0.000 0.916 197 Q CB 0.933 29.366 28.738 -0.508 0.000 1.235 197 Q HN 0.553 nan 8.270 nan 0.000 0.512 198 T N 0.993 115.659 114.554 0.186 0.000 2.956 198 T HA 0.404 4.740 4.350 -0.024 0.000 0.312 198 T C -0.693 174.015 174.700 0.014 0.000 1.151 198 T CA -0.834 61.292 62.100 0.044 0.000 1.024 198 T CB 0.863 69.712 68.868 -0.031 0.000 1.140 198 T HN 0.483 nan 8.240 nan 0.000 0.473 199 L N 2.341 123.472 121.223 -0.154 0.000 2.265 199 L HA 0.524 4.850 4.340 -0.024 0.000 0.288 199 L C -1.001 175.737 176.870 -0.219 0.000 1.058 199 L CA -0.531 54.271 54.840 -0.063 0.000 0.809 199 L CB 0.396 42.429 42.059 -0.044 0.000 1.179 199 L HN 0.593 nan 8.230 nan 0.000 0.429 200 W N 2.275 123.588 121.300 0.022 0.000 2.632 200 W HA 0.401 5.043 4.660 -0.029 0.000 0.328 200 W C -0.209 176.314 176.519 0.006 0.000 1.044 200 W CA -0.442 56.900 57.345 -0.005 0.000 1.225 200 W CB 1.266 30.703 29.460 -0.038 0.000 1.396 200 W HN 0.361 nan 8.180 nan 0.000 0.499 201 N N 2.511 121.337 118.700 0.211 0.000 2.430 201 N HA 0.472 5.198 4.740 -0.024 0.000 0.292 201 N C -0.611 174.976 175.510 0.129 0.000 1.051 201 N CA -0.552 52.581 53.050 0.138 0.000 0.917 201 N CB 0.948 39.483 38.487 0.080 0.000 1.164 201 N HN 0.217 nan 8.380 nan 0.000 0.484 202 M N 1.136 120.788 119.600 0.087 0.000 2.289 202 M HA 0.280 4.746 4.480 -0.024 0.000 0.354 202 M C 0.163 176.489 176.300 0.044 0.000 1.210 202 M CA -0.491 54.840 55.300 0.051 0.000 1.174 202 M CB -0.091 32.521 32.600 0.019 0.000 1.297 202 M HN 0.628 nan 8.290 nan 0.000 0.423 203 N N 3.869 122.597 118.700 0.047 0.000 2.419 203 N HA 0.573 5.299 4.740 -0.024 0.000 0.264 203 N C -2.846 172.680 175.510 0.028 0.000 1.031 203 N CA -1.547 51.524 53.050 0.035 0.000 0.951 203 N CB 0.173 38.680 38.487 0.033 0.000 1.101 203 N HN 0.217 nan 8.380 nan 0.000 0.488 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.108 63.100 0.014 0.000 0.800 204 P CB 0.000 31.706 31.700 0.009 0.000 0.726