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 3g04_1_C DATA FIRST_RESID 30 DATA SEQUENCE EcHQEEDFRV TcKDIQRIPS LPPSTQTLKL IETHLRTIPS HAFSNLPNIS DATA SEQUENCE RIYVSIDVTL QQLESHSFYN LSKVTHIEIR NTRNLTYIDP DALKELPLLK DATA SEQUENCE FLGIFNTGLK MFPDLTKVYS TDIFFILEIT DNPYMTSIPV NAFQGLCNET DATA SEQUENCE LTLKLYNNGF TSVQGYAFNG TKLDAVYLNK NKYLTVIDKD AFGGVYSGPS DATA SEQUENCE LLDVSQTSVT ALPSKGLEHL KELIARNT 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.647 176.600 0.078 0.000 1.382 30 E CA 0.000 56.436 56.400 0.061 0.000 0.976 30 E CB 0.000 29.727 29.700 0.046 0.000 0.812 31 c N 4.290 122.942 118.600 0.088 0.000 2.330 31 c HA 0.491 5.061 4.570 0.001 0.000 0.344 31 c C -0.142 174.035 174.090 0.145 0.000 1.273 31 c CA -0.572 55.819 56.329 0.104 0.000 1.879 31 c CB 0.265 42.827 42.510 0.086 0.000 2.376 31 c HN 0.648 nan 8.230 nan 0.000 0.534 32 H N 2.399 121.487 119.070 0.030 0.000 2.466 32 H HA 0.332 4.889 4.556 0.001 0.000 0.338 32 H C -0.639 174.702 175.328 0.022 0.000 1.091 32 H CA -0.307 55.754 56.048 0.022 0.000 1.207 32 H CB 1.157 30.927 29.762 0.014 0.000 1.466 32 H HN 0.757 nan 8.280 nan 0.000 0.493 33 Q N 3.938 123.505 119.800 -0.389 0.000 2.256 33 Q HA 0.202 4.542 4.340 0.001 0.000 0.254 33 Q C -0.769 174.890 176.000 -0.570 0.000 0.916 33 Q CA -0.496 55.102 55.803 -0.342 0.000 0.932 33 Q CB 1.018 29.655 28.738 -0.168 0.000 1.207 33 Q HN 0.728 nan 8.270 nan 0.000 0.426 34 E N 1.883 121.889 120.200 -0.324 0.000 2.412 34 E HA 0.367 4.717 4.350 0.001 0.000 0.255 34 E C 0.633 177.120 176.600 -0.188 0.000 0.933 34 E CA -0.162 56.092 56.400 -0.244 0.000 0.823 34 E CB 0.142 29.762 29.700 -0.133 0.000 1.352 34 E HN 0.608 nan 8.360 nan 0.000 0.406 35 E N 1.095 121.203 120.200 -0.152 0.000 2.095 35 E HA -0.241 4.110 4.350 0.001 0.000 0.212 35 E C 0.643 177.064 176.600 -0.299 0.000 1.044 35 E CA 2.305 58.597 56.400 -0.180 0.000 0.857 35 E CB -0.761 28.867 29.700 -0.120 0.000 0.764 35 E HN 0.514 nan 8.360 nan 0.000 0.462 36 D N -0.601 119.650 120.400 -0.249 0.000 2.930 36 D HA 0.381 5.021 4.640 0.001 0.000 0.304 36 D C -0.781 175.419 176.300 -0.166 0.000 1.298 36 D CA -0.526 53.283 54.000 -0.318 0.000 0.949 36 D CB -0.625 40.132 40.800 -0.072 0.000 1.013 36 D HN 0.314 nan 8.370 nan 0.000 0.510 37 F N -0.171 119.769 119.950 -0.018 0.000 3.004 37 F HA -0.289 4.238 4.527 0.001 0.000 0.264 37 F C 0.661 176.455 175.800 -0.009 0.000 0.979 37 F CA 0.365 58.357 58.000 -0.013 0.000 0.896 37 F CB -1.795 37.203 39.000 -0.003 0.000 0.813 37 F HN 0.151 nan 8.300 nan 0.000 0.804 38 R N 0.819 121.353 120.500 0.057 0.000 2.360 38 R HA 0.712 5.053 4.340 0.001 0.000 0.318 38 R C -1.178 175.129 176.300 0.012 0.000 0.950 38 R CA -0.645 55.482 56.100 0.045 0.000 0.837 38 R CB 1.462 31.769 30.300 0.013 0.000 1.165 38 R HN 0.072 nan 8.270 nan 0.000 0.458 39 V N 3.526 123.465 119.914 0.042 0.000 2.459 39 V HA 0.412 4.532 4.120 0.001 0.000 0.295 39 V C -0.251 175.878 176.094 0.058 0.000 1.029 39 V CA -0.555 61.766 62.300 0.035 0.000 0.874 39 V CB 2.097 33.951 31.823 0.052 0.000 0.985 39 V HN 0.763 nan 8.190 nan 0.000 0.438 40 T N 3.834 118.426 114.554 0.064 0.000 2.792 40 T HA 0.462 4.812 4.350 0.001 0.000 0.280 40 T C -0.540 174.216 174.700 0.093 0.000 0.990 40 T CA -0.262 61.887 62.100 0.082 0.000 0.960 40 T CB 0.942 69.861 68.868 0.085 0.000 0.939 40 T HN 0.707 nan 8.240 nan 0.000 0.439 41 c N 3.804 122.456 118.600 0.086 0.000 2.455 41 c HA 0.720 5.290 4.570 0.001 0.000 0.320 41 c C 0.022 174.152 174.090 0.067 0.000 1.226 41 c CA -1.059 55.319 56.329 0.083 0.000 1.569 41 c CB 0.830 43.394 42.510 0.090 0.000 2.200 41 c HN 0.841 nan 8.230 nan 0.000 0.491 42 K N 1.624 122.059 120.400 0.060 0.000 2.435 42 K HA 0.446 4.766 4.320 0.001 0.000 0.251 42 K C -0.430 176.204 176.600 0.055 0.000 0.954 42 K CA -0.583 55.729 56.287 0.042 0.000 0.820 42 K CB 1.642 34.163 32.500 0.035 0.000 1.292 42 K HN 0.751 nan 8.250 nan 0.000 0.436 43 D N -0.281 120.150 120.400 0.051 0.000 2.394 43 D HA -0.211 4.429 4.640 0.001 0.000 0.169 43 D C 0.552 176.960 176.300 0.180 0.000 1.214 43 D CA 1.655 55.745 54.000 0.150 0.000 1.131 43 D CB -1.435 39.448 40.800 0.139 0.000 1.157 43 D HN 0.677 nan 8.370 nan 0.000 0.455 44 I N -0.857 119.779 120.570 0.110 0.000 2.872 44 I HA -0.021 4.150 4.170 0.001 0.000 0.291 44 I C 1.281 177.471 176.117 0.121 0.000 1.216 44 I CA 0.458 61.819 61.300 0.102 0.000 1.424 44 I CB 0.293 38.342 38.000 0.082 0.000 1.351 44 I HN -0.105 nan 8.210 nan 0.000 0.592 45 Q N 3.088 122.949 119.800 0.103 0.000 2.281 45 Q HA 0.325 4.666 4.340 0.001 0.000 0.215 45 Q C 0.056 176.099 176.000 0.071 0.000 0.867 45 Q CA -0.002 55.861 55.803 0.100 0.000 0.940 45 Q CB 0.733 29.520 28.738 0.082 0.000 1.111 45 Q HN 0.622 nan 8.270 nan 0.000 0.513 46 R N 0.886 121.423 120.500 0.061 0.000 2.584 46 R HA 0.300 4.640 4.340 0.001 0.000 0.276 46 R C -1.224 175.104 176.300 0.047 0.000 1.046 46 R CA -0.593 55.534 56.100 0.044 0.000 0.906 46 R CB 1.320 31.640 30.300 0.034 0.000 1.215 46 R HN 0.043 nan 8.270 nan 0.000 0.449 47 I N 5.908 126.500 120.570 0.037 0.000 2.581 47 I HA 0.120 4.291 4.170 0.001 0.000 0.285 47 I C -1.515 174.627 176.117 0.041 0.000 1.129 47 I CA -1.200 60.128 61.300 0.048 0.000 1.397 47 I CB 0.064 38.080 38.000 0.027 0.000 1.399 47 I HN 0.440 nan 8.210 nan 0.000 0.537 48 P HA 0.184 nan 4.420 nan 0.000 0.279 48 P C -0.505 176.822 177.300 0.046 0.000 1.282 48 P CA -0.565 62.562 63.100 0.046 0.000 0.788 48 P CB 0.471 32.202 31.700 0.052 0.000 1.139 49 S N -0.008 115.715 115.700 0.040 0.000 2.481 49 S HA 0.194 4.665 4.470 0.001 0.000 0.282 49 S C 0.451 175.080 174.600 0.050 0.000 1.243 49 S CA -0.235 57.989 58.200 0.039 0.000 1.078 49 S CB -0.809 62.410 63.200 0.031 0.000 0.916 49 S HN 0.214 nan 8.310 nan 0.000 0.495 50 L N 4.199 125.457 121.223 0.059 0.000 2.344 50 L HA 0.464 4.804 4.340 0.001 0.000 0.272 50 L C -2.187 174.719 176.870 0.060 0.000 1.035 50 L CA -2.599 52.282 54.840 0.068 0.000 0.807 50 L CB 0.462 42.575 42.059 0.091 0.000 1.237 50 L HN 0.317 nan 8.230 nan 0.000 0.442 51 P HA 0.051 nan 4.420 nan 0.000 0.263 51 P C -2.029 175.305 177.300 0.056 0.000 1.195 51 P CA -0.948 62.188 63.100 0.059 0.000 0.762 51 P CB 0.075 31.817 31.700 0.071 0.000 0.799 52 P HA -0.121 nan 4.420 nan 0.000 0.226 52 P C 0.769 178.076 177.300 0.011 0.000 1.146 52 P CA 1.204 64.320 63.100 0.027 0.000 0.773 52 P CB 0.091 31.801 31.700 0.017 0.000 0.772 53 S N -1.415 114.301 115.700 0.027 0.000 2.593 53 S HA 0.032 4.503 4.470 0.001 0.000 0.217 53 S C 0.657 175.265 174.600 0.012 0.000 0.966 53 S CA 0.212 58.405 58.200 -0.012 0.000 0.914 53 S CB -0.654 62.593 63.200 0.077 0.000 0.776 53 S HN 0.228 nan 8.310 nan 0.000 0.523 54 T N 2.879 117.471 114.554 0.062 0.000 2.829 54 T HA 0.057 4.407 4.350 0.001 0.000 0.293 54 T C 0.971 175.699 174.700 0.047 0.000 0.970 54 T CA 0.355 62.506 62.100 0.086 0.000 1.168 54 T CB 0.729 69.640 68.868 0.072 0.000 0.911 54 T HN 0.379 nan 8.240 nan 0.000 0.535 55 Q N 1.368 121.217 119.800 0.082 0.000 2.394 55 Q HA 0.103 4.444 4.340 0.001 0.000 0.218 55 Q C 0.342 176.375 176.000 0.055 0.000 0.907 55 Q CA 0.513 56.347 55.803 0.051 0.000 0.919 55 Q CB 0.754 29.536 28.738 0.073 0.000 1.051 55 Q HN 0.509 nan 8.270 nan 0.000 0.538 56 T N 1.187 115.790 114.554 0.082 0.000 2.812 56 T HA 0.474 4.825 4.350 0.001 0.000 0.282 56 T C -1.543 173.200 174.700 0.071 0.000 0.990 56 T CA -0.439 61.712 62.100 0.084 0.000 0.960 56 T CB 1.513 70.459 68.868 0.129 0.000 0.948 56 T HN -0.069 nan 8.240 nan 0.000 0.438 57 L N 3.867 125.112 121.223 0.036 0.000 2.349 57 L HA 0.603 4.943 4.340 0.001 0.000 0.278 57 L C -0.798 176.131 176.870 0.097 0.000 0.996 57 L CA -0.408 54.452 54.840 0.032 0.000 0.825 57 L CB 1.056 43.078 42.059 -0.061 0.000 1.243 57 L HN 0.457 nan 8.230 nan 0.000 0.412 58 K N 6.336 126.810 120.400 0.125 0.000 2.425 58 K HA 0.526 4.847 4.320 0.001 0.000 0.259 58 K C -1.237 175.434 176.600 0.118 0.000 0.978 58 K CA -0.334 56.046 56.287 0.154 0.000 0.883 58 K CB 1.232 33.800 32.500 0.114 0.000 1.110 58 K HN 0.563 nan 8.250 nan 0.000 0.436 59 L N 6.602 127.905 121.223 0.132 0.000 2.314 59 L HA 0.453 4.793 4.340 0.001 0.000 0.275 59 L C -0.152 176.768 176.870 0.084 0.000 1.068 59 L CA -0.655 54.252 54.840 0.112 0.000 0.894 59 L CB -0.159 41.986 42.059 0.143 0.000 1.275 59 L HN 0.525 nan 8.230 nan 0.000 0.432 60 I N -0.558 120.044 120.570 0.054 0.000 2.433 60 I HA 0.453 4.624 4.170 0.001 0.000 0.292 60 I C -0.023 176.089 176.117 -0.009 0.000 1.001 60 I CA -0.568 60.747 61.300 0.024 0.000 1.119 60 I CB 1.641 39.651 38.000 0.016 0.000 1.289 60 I HN 0.555 nan 8.210 nan 0.000 0.438 61 E N 2.125 122.300 120.200 -0.043 0.000 2.476 61 E HA -0.195 4.156 4.350 0.001 0.000 0.251 61 E C -0.066 176.401 176.600 -0.222 0.000 1.130 61 E CA 0.909 57.245 56.400 -0.108 0.000 0.736 61 E CB -0.995 28.675 29.700 -0.051 0.000 1.298 61 E HN 0.996 nan 8.360 nan 0.000 0.400 62 T N -2.495 111.935 114.554 -0.206 0.000 2.849 62 T HA 0.372 4.723 4.350 0.001 0.000 0.276 62 T C 0.398 174.831 174.700 -0.445 0.000 0.971 62 T CA -0.660 61.321 62.100 -0.199 0.000 0.949 62 T CB 1.046 69.900 68.868 -0.022 0.000 1.093 62 T HN 0.205 nan 8.240 nan 0.000 0.545 63 H N 0.428 119.533 119.070 0.058 0.000 2.716 63 H HA 0.325 4.881 4.556 0.001 0.000 0.230 63 H C -0.835 174.525 175.328 0.052 0.000 1.401 63 H CA -0.331 55.748 56.048 0.052 0.000 1.168 63 H CB -0.114 29.672 29.762 0.041 0.000 1.935 63 H HN 0.371 nan 8.280 nan 0.000 0.538 64 L N 0.972 122.265 121.223 0.117 0.000 2.281 64 L HA 0.315 4.656 4.340 0.001 0.000 0.285 64 L C 1.933 178.861 176.870 0.095 0.000 1.074 64 L CA -0.182 54.718 54.840 0.100 0.000 0.817 64 L CB 1.656 43.770 42.059 0.091 0.000 1.168 64 L HN 0.173 nan 8.230 nan 0.000 0.434 65 R N 1.099 121.648 120.500 0.083 0.000 2.092 65 R HA -0.008 4.332 4.340 0.001 0.000 0.231 65 R C 0.130 176.472 176.300 0.069 0.000 1.119 65 R CA 0.967 57.111 56.100 0.072 0.000 0.970 65 R CB 0.311 30.645 30.300 0.055 0.000 0.864 65 R HN 0.651 nan 8.270 nan 0.000 0.440 66 T N 0.049 114.640 114.554 0.063 0.000 2.909 66 T HA 0.386 4.736 4.350 0.001 0.000 0.299 66 T C -1.044 173.687 174.700 0.053 0.000 1.073 66 T CA -0.670 61.465 62.100 0.059 0.000 0.999 66 T CB 1.693 70.585 68.868 0.040 0.000 1.098 66 T HN -0.060 nan 8.240 nan 0.000 0.477 67 I N 4.674 125.283 120.570 0.065 0.000 2.281 67 I HA 0.294 4.465 4.170 0.001 0.000 0.293 67 I C -2.216 173.867 176.117 -0.058 0.000 1.085 67 I CA -2.849 58.462 61.300 0.019 0.000 1.257 67 I CB 0.260 38.340 38.000 0.134 0.000 1.430 67 I HN 0.278 nan 8.210 nan 0.000 0.489 68 P HA 0.071 nan 4.420 nan 0.000 0.272 68 P C -0.006 177.221 177.300 -0.121 0.000 1.240 68 P CA -0.318 62.727 63.100 -0.092 0.000 0.791 68 P CB 0.385 32.033 31.700 -0.088 0.000 0.978 69 S N 1.076 116.750 115.700 -0.044 0.000 2.546 69 S HA -0.049 4.422 4.470 0.001 0.000 0.290 69 S C 0.425 175.045 174.600 0.033 0.000 1.290 69 S CA 0.054 58.249 58.200 -0.009 0.000 1.069 69 S CB -0.847 62.405 63.200 0.087 0.000 0.846 69 S HN 0.612 nan 8.310 nan 0.000 0.495 70 H N 0.383 119.435 119.070 -0.030 0.000 2.820 70 H HA -0.244 4.312 4.556 0.001 0.000 0.295 70 H C 1.567 176.767 175.328 -0.214 0.000 1.187 70 H CA 0.701 56.715 56.048 -0.057 0.000 1.144 70 H CB -1.914 27.857 29.762 0.016 0.000 1.354 70 H HN 0.905 nan 8.280 nan 0.000 0.395 71 A N 0.169 122.746 122.820 -0.404 0.000 1.958 71 A HA -0.157 4.164 4.320 0.001 0.000 0.221 71 A C 1.567 178.718 177.584 -0.723 0.000 1.178 71 A CA 2.031 53.616 52.037 -0.754 0.000 0.642 71 A CB -0.457 17.712 19.000 -1.385 0.000 0.816 71 A HN 0.266 nan 8.150 nan 0.000 0.453 72 F N -1.211 118.681 119.950 -0.096 0.000 2.683 72 F HA 0.264 4.791 4.527 0.001 0.000 0.306 72 F C 1.869 177.652 175.800 -0.029 0.000 1.102 72 F CA 0.021 57.976 58.000 -0.075 0.000 1.244 72 F CB -0.314 38.607 39.000 -0.131 0.000 1.029 72 F HN -0.021 nan 8.300 nan 0.000 0.545 73 S N 0.295 116.058 115.700 0.105 0.000 2.469 73 S HA -0.163 4.307 4.470 0.001 0.000 0.238 73 S C 1.973 176.613 174.600 0.068 0.000 0.998 73 S CA 0.934 59.199 58.200 0.109 0.000 0.957 73 S CB -0.270 63.041 63.200 0.184 0.000 0.764 73 S HN 0.353 nan 8.310 nan 0.000 0.514 74 N N 1.244 119.982 118.700 0.062 0.000 2.223 74 N HA 0.017 4.757 4.740 0.001 0.000 0.185 74 N C 0.072 175.608 175.510 0.044 0.000 1.016 74 N CA 0.696 53.773 53.050 0.045 0.000 0.863 74 N CB -0.257 38.258 38.487 0.047 0.000 0.983 74 N HN 0.380 nan 8.380 nan 0.000 0.429 75 L N 2.162 123.423 121.223 0.064 0.000 2.270 75 L HA 0.281 4.621 4.340 0.001 0.000 0.286 75 L C -1.270 175.613 176.870 0.022 0.000 1.059 75 L CA -1.299 53.568 54.840 0.046 0.000 0.839 75 L CB 1.363 43.462 42.059 0.068 0.000 1.221 75 L HN -0.030 nan 8.230 nan 0.000 0.431 76 P HA -0.122 nan 4.420 nan 0.000 0.220 76 P C 0.142 177.426 177.300 -0.026 0.000 1.148 76 P CA 1.155 64.247 63.100 -0.013 0.000 0.803 76 P CB 0.062 31.750 31.700 -0.021 0.000 0.782 77 N N -0.881 117.796 118.700 -0.040 0.000 2.401 77 N HA 0.203 4.944 4.740 0.001 0.000 0.264 77 N C -0.060 175.430 175.510 -0.033 0.000 1.238 77 N CA -0.533 52.488 53.050 -0.050 0.000 0.889 77 N CB -0.431 38.001 38.487 -0.091 0.000 1.196 77 N HN -0.002 nan 8.380 nan 0.000 0.511 78 I N 1.651 122.211 120.570 -0.016 0.000 2.598 78 I HA 0.017 4.187 4.170 0.001 0.000 0.284 78 I C 0.920 177.030 176.117 -0.013 0.000 1.140 78 I CA 0.338 61.627 61.300 -0.018 0.000 1.420 78 I CB 0.650 38.632 38.000 -0.030 0.000 1.387 78 I HN 0.410 nan 8.210 nan 0.000 0.553 79 S N 6.577 122.276 115.700 -0.002 0.000 2.651 79 S HA 0.407 4.878 4.470 0.001 0.000 0.259 79 S C 0.414 175.039 174.600 0.042 0.000 1.073 79 S CA -0.564 57.653 58.200 0.028 0.000 1.090 79 S CB 0.284 63.515 63.200 0.052 0.000 1.042 79 S HN 0.604 nan 8.310 nan 0.000 0.581 80 R N 0.549 121.046 120.500 -0.005 0.000 2.538 80 R HA 0.684 5.024 4.340 0.001 0.000 0.292 80 R C -1.748 174.408 176.300 -0.240 0.000 1.008 80 R CA -0.388 55.656 56.100 -0.093 0.000 0.896 80 R CB 1.886 32.208 30.300 0.035 0.000 1.187 80 R HN 0.240 nan 8.270 nan 0.000 0.440 81 I N 2.999 123.311 120.570 -0.431 0.000 2.466 81 I HA 0.386 4.557 4.170 0.001 0.000 0.289 81 I C -1.257 174.571 176.117 -0.481 0.000 1.026 81 I CA -0.903 60.179 61.300 -0.362 0.000 1.078 81 I CB 1.593 39.424 38.000 -0.282 0.000 1.249 81 I HN 0.488 nan 8.210 nan 0.000 0.429 82 Y N 5.023 125.351 120.300 0.046 0.000 2.338 82 Y HA 0.510 5.061 4.550 0.001 0.000 0.333 82 Y C -0.401 175.551 175.900 0.086 0.000 0.968 82 Y CA -0.995 57.149 58.100 0.073 0.000 1.123 82 Y CB 2.043 40.534 38.460 0.051 0.000 1.165 82 Y HN 0.128 nan 8.280 nan 0.000 0.452 83 V N 3.722 123.785 119.914 0.248 0.000 2.313 83 V HA 0.529 4.650 4.120 0.001 0.000 0.278 83 V C -0.643 175.550 176.094 0.166 0.000 1.017 83 V CA -0.643 61.775 62.300 0.197 0.000 0.823 83 V CB 0.833 32.778 31.823 0.204 0.000 1.010 83 V HN 0.796 nan 8.190 nan 0.000 0.443 84 S N 3.958 119.731 115.700 0.122 0.000 2.557 84 S HA 0.799 5.269 4.470 0.001 0.000 0.291 84 S C -0.321 174.303 174.600 0.040 0.000 1.116 84 S CA -0.870 57.378 58.200 0.079 0.000 0.992 84 S CB 1.367 64.595 63.200 0.048 0.000 1.028 84 S HN 0.773 nan 8.310 nan 0.000 0.484 85 I N 0.113 120.704 120.570 0.035 0.000 6.793 85 I HA -0.170 4.001 4.170 0.001 0.000 0.126 85 I C -0.723 175.384 176.117 -0.016 0.000 1.828 85 I CA 0.453 61.761 61.300 0.012 0.000 2.046 85 I CB -1.200 36.799 38.000 -0.003 0.000 3.541 85 I HN 0.782 nan 8.210 nan 0.000 0.172 86 D N 3.315 123.718 120.400 0.006 0.000 2.461 86 D HA 0.424 5.064 4.640 0.001 0.000 0.240 86 D C 0.952 177.266 176.300 0.024 0.000 1.094 86 D CA -0.318 53.668 54.000 -0.023 0.000 0.868 86 D CB 1.754 42.563 40.800 0.016 0.000 1.062 86 D HN 0.216 nan 8.370 nan 0.000 0.530 87 V N 1.788 121.718 119.914 0.027 0.000 3.461 87 V HA 0.028 4.149 4.120 0.001 0.000 0.267 87 V C 1.358 177.521 176.094 0.115 0.000 1.186 87 V CA 0.990 63.341 62.300 0.085 0.000 1.154 87 V CB -0.322 31.565 31.823 0.107 0.000 0.802 87 V HN 0.398 nan 8.190 nan 0.000 0.474 88 T N 0.663 115.299 114.554 0.136 0.000 3.039 88 T HA 0.290 4.640 4.350 0.001 0.000 0.250 88 T C 0.650 175.411 174.700 0.102 0.000 1.052 88 T CA 0.039 62.224 62.100 0.140 0.000 1.125 88 T CB -0.109 68.880 68.868 0.203 0.000 0.908 88 T HN 0.351 nan 8.240 nan 0.000 0.473 89 L N 2.917 124.197 121.223 0.094 0.000 2.640 89 L HA -0.036 4.305 4.340 0.001 0.000 0.280 89 L C 0.942 177.864 176.870 0.087 0.000 1.229 89 L CA 0.836 55.731 54.840 0.091 0.000 0.919 89 L CB 0.194 42.311 42.059 0.096 0.000 1.168 89 L HN 0.200 nan 8.230 nan 0.000 0.496 90 Q N 2.966 122.817 119.800 0.085 0.000 2.477 90 Q HA 0.250 4.591 4.340 0.001 0.000 0.252 90 Q C -0.339 175.723 176.000 0.104 0.000 0.869 90 Q CA 0.172 56.025 55.803 0.083 0.000 0.969 90 Q CB 0.758 29.536 28.738 0.067 0.000 1.144 90 Q HN 0.712 nan 8.270 nan 0.000 0.577 91 Q N 0.541 120.406 119.800 0.108 0.000 2.379 91 Q HA 0.434 4.775 4.340 0.001 0.000 0.278 91 Q C -1.677 174.392 176.000 0.114 0.000 1.068 91 Q CA -0.721 55.160 55.803 0.131 0.000 0.816 91 Q CB 2.392 31.229 28.738 0.165 0.000 1.387 91 Q HN -0.005 nan 8.270 nan 0.000 0.413 92 L N 2.468 123.753 121.223 0.103 0.000 2.264 92 L HA 0.273 4.613 4.340 0.001 0.000 0.289 92 L C 0.308 177.229 176.870 0.085 0.000 1.044 92 L CA 0.001 54.916 54.840 0.125 0.000 0.807 92 L CB 0.877 43.030 42.059 0.157 0.000 1.192 92 L HN 0.466 nan 8.230 nan 0.000 0.425 93 E N 0.908 121.151 120.200 0.071 0.000 2.376 93 E HA 0.233 4.583 4.350 0.001 0.000 0.254 93 E C 0.104 176.711 176.600 0.012 0.000 1.213 93 E CA -0.272 56.153 56.400 0.041 0.000 0.945 93 E CB 0.629 30.340 29.700 0.018 0.000 1.057 93 E HN 0.598 nan 8.360 nan 0.000 0.479 94 S N -0.089 115.589 115.700 -0.037 0.000 2.558 94 S HA -0.074 4.397 4.470 0.001 0.000 0.291 94 S C 0.298 174.843 174.600 -0.091 0.000 1.306 94 S CA 0.185 58.308 58.200 -0.128 0.000 1.056 94 S CB -0.151 62.890 63.200 -0.266 0.000 0.836 94 S HN 0.733 nan 8.310 nan 0.000 0.504 95 H N 0.075 119.066 119.070 -0.131 0.000 3.047 95 H HA -0.204 4.353 4.556 0.001 0.000 0.263 95 H C 1.493 176.694 175.328 -0.211 0.000 1.168 95 H CA 0.518 56.434 56.048 -0.220 0.000 1.152 95 H CB -2.081 27.375 29.762 -0.510 0.000 1.278 95 H HN 0.877 nan 8.280 nan 0.000 0.339 96 S N -0.242 115.469 115.700 0.019 0.000 2.402 96 S HA -0.103 4.368 4.470 0.001 0.000 0.229 96 S C 0.641 175.102 174.600 -0.232 0.000 1.021 96 S CA 0.997 59.124 58.200 -0.122 0.000 0.974 96 S CB 0.135 63.330 63.200 -0.009 0.000 0.800 96 S HN 0.337 nan 8.310 nan 0.000 0.484 97 F N 1.394 121.424 119.950 0.134 0.000 2.542 97 F HA 0.472 5.000 4.527 0.001 0.000 0.323 97 F C -0.548 175.344 175.800 0.154 0.000 1.411 97 F CA -1.295 56.806 58.000 0.168 0.000 1.124 97 F CB 0.606 39.684 39.000 0.130 0.000 1.331 97 F HN 0.184 nan 8.300 nan 0.000 0.560 98 Y N 1.019 121.350 120.300 0.053 0.000 2.409 98 Y HA 0.434 4.985 4.550 0.001 0.000 0.343 98 Y C 0.716 176.591 175.900 -0.042 0.000 0.973 98 Y CA -1.553 56.525 58.100 -0.036 0.000 1.064 98 Y CB 1.066 39.391 38.460 -0.225 0.000 1.207 98 Y HN 0.312 nan 8.280 nan 0.000 0.452 99 N N 3.522 121.825 118.700 -0.662 0.000 2.735 99 N HA -0.213 4.528 4.740 0.001 0.000 0.248 99 N C -1.660 173.701 175.510 -0.249 0.000 1.083 99 N CA 1.134 53.812 53.050 -0.620 0.000 0.703 99 N CB -1.118 36.732 38.487 -1.061 0.000 1.005 99 N HN 0.738 nan 8.380 nan 0.000 0.550 100 L N 1.017 122.180 121.223 -0.101 0.000 2.302 100 L HA 0.212 4.552 4.340 0.001 0.000 0.285 100 L C 1.686 178.548 176.870 -0.014 0.000 1.090 100 L CA -0.012 54.814 54.840 -0.023 0.000 0.866 100 L CB 0.785 42.870 42.059 0.044 0.000 1.244 100 L HN 0.243 nan 8.230 nan 0.000 0.435 101 S N 1.149 116.833 115.700 -0.028 0.000 2.489 101 S HA -0.037 4.434 4.470 0.001 0.000 0.228 101 S C 1.359 175.961 174.600 0.003 0.000 0.995 101 S CA 0.379 58.570 58.200 -0.015 0.000 0.934 101 S CB 0.036 63.221 63.200 -0.026 0.000 0.771 101 S HN 0.628 nan 8.310 nan 0.000 0.522 102 K N 0.704 121.106 120.400 0.004 0.000 2.353 102 K HA 0.317 4.638 4.320 0.001 0.000 0.195 102 K C 0.154 176.767 176.600 0.021 0.000 1.031 102 K CA -0.029 56.264 56.287 0.010 0.000 1.079 102 K CB 0.831 33.331 32.500 0.001 0.000 0.857 102 K HN 0.311 nan 8.250 nan 0.000 0.535 103 V N 2.780 122.708 119.914 0.023 0.000 2.521 103 V HA -0.021 4.099 4.120 0.001 0.000 0.286 103 V C 0.960 177.063 176.094 0.016 0.000 1.034 103 V CA 0.724 63.040 62.300 0.027 0.000 1.045 103 V CB 1.083 32.925 31.823 0.033 0.000 0.974 103 V HN 0.438 nan 8.190 nan 0.000 0.480 104 T N 2.641 117.199 114.554 0.006 0.000 2.990 104 T HA 0.307 4.657 4.350 0.001 0.000 0.249 104 T C 0.314 174.765 174.700 -0.416 0.000 1.039 104 T CA 0.302 62.313 62.100 -0.149 0.000 1.036 104 T CB -0.076 68.727 68.868 -0.108 0.000 0.994 104 T HN 0.771 nan 8.240 nan 0.000 0.489 105 H N -0.121 118.952 119.070 0.005 0.000 2.877 105 H HA 0.692 5.249 4.556 0.001 0.000 0.347 105 H C -1.295 173.939 175.328 -0.157 0.000 1.042 105 H CA -0.718 55.329 56.048 -0.002 0.000 1.276 105 H CB 1.641 31.438 29.762 0.058 0.000 1.681 105 H HN 0.168 nan 8.280 nan 0.000 0.521 106 I N 2.458 123.004 120.570 -0.040 0.000 2.499 106 I HA 0.308 4.479 4.170 0.001 0.000 0.288 106 I C -0.720 175.351 176.117 -0.075 0.000 1.048 106 I CA -0.446 60.758 61.300 -0.160 0.000 1.062 106 I CB 2.191 40.056 38.000 -0.224 0.000 1.238 106 I HN 0.512 nan 8.210 nan 0.000 0.426 107 E N 6.697 126.897 120.200 0.001 0.000 2.256 107 E HA 0.598 4.949 4.350 0.001 0.000 0.268 107 E C -1.276 175.439 176.600 0.191 0.000 0.877 107 E CA -0.701 55.843 56.400 0.239 0.000 0.757 107 E CB 3.286 33.347 29.700 0.601 0.000 1.183 107 E HN 0.412 nan 8.360 nan 0.000 0.418 108 I N 2.881 123.547 120.570 0.159 0.000 2.411 108 I HA 0.376 4.547 4.170 0.001 0.000 0.284 108 I C -0.356 175.903 176.117 0.237 0.000 1.012 108 I CA -0.417 60.968 61.300 0.142 0.000 1.119 108 I CB 1.329 39.345 38.000 0.025 0.000 1.261 108 I HN 0.216 nan 8.210 nan 0.000 0.448 109 R N 5.186 125.826 120.500 0.233 0.000 2.575 109 R HA 0.452 4.793 4.340 0.001 0.000 0.293 109 R C -0.651 175.730 176.300 0.135 0.000 0.983 109 R CA -0.581 55.661 56.100 0.237 0.000 0.887 109 R CB 1.053 31.450 30.300 0.161 0.000 1.184 109 R HN 0.631 nan 8.270 nan 0.000 0.445 110 N N 1.501 120.275 118.700 0.125 0.000 2.726 110 N HA -0.151 4.590 4.740 0.001 0.000 0.253 110 N C -1.533 174.025 175.510 0.079 0.000 1.059 110 N CA 1.760 54.860 53.050 0.084 0.000 0.701 110 N CB -0.541 37.977 38.487 0.051 0.000 0.899 110 N HN 0.732 nan 8.380 nan 0.000 0.548 111 T N -2.982 111.626 114.554 0.090 0.000 3.317 111 T HA 0.356 4.706 4.350 0.001 0.000 0.361 111 T C 0.964 175.720 174.700 0.093 0.000 1.499 111 T CA -0.850 61.302 62.100 0.086 0.000 1.529 111 T CB 0.763 69.684 68.868 0.088 0.000 0.997 111 T HN 0.190 nan 8.240 nan 0.000 0.624 112 R N 0.952 121.509 120.500 0.095 0.000 2.235 112 R HA 0.057 4.398 4.340 0.001 0.000 0.213 112 R C 1.266 177.634 176.300 0.112 0.000 1.059 112 R CA 0.474 56.644 56.100 0.117 0.000 0.997 112 R CB -0.080 30.290 30.300 0.116 0.000 0.884 112 R HN 0.350 nan 8.270 nan 0.000 0.462 113 N N 0.638 119.391 118.700 0.089 0.000 2.412 113 N HA -0.021 4.720 4.740 0.001 0.000 0.184 113 N C -0.184 175.371 175.510 0.074 0.000 1.101 113 N CA 0.083 53.176 53.050 0.072 0.000 0.881 113 N CB 0.155 38.683 38.487 0.068 0.000 0.969 113 N HN 0.019 nan 8.380 nan 0.000 0.459 114 L N 1.389 122.663 121.223 0.085 0.000 2.456 114 L HA 0.121 4.462 4.340 0.001 0.000 0.277 114 L C 1.132 178.056 176.870 0.089 0.000 1.124 114 L CA 0.603 55.494 54.840 0.085 0.000 0.880 114 L CB 0.288 42.393 42.059 0.078 0.000 1.192 114 L HN 0.124 nan 8.230 nan 0.000 0.463 115 T N 1.760 116.374 114.554 0.099 0.000 2.971 115 T HA 0.193 4.544 4.350 0.001 0.000 0.252 115 T C -0.075 174.738 174.700 0.188 0.000 1.022 115 T CA 0.040 62.206 62.100 0.109 0.000 0.980 115 T CB -0.099 68.806 68.868 0.063 0.000 1.044 115 T HN 0.394 nan 8.240 nan 0.000 0.501 116 Y N 0.614 120.922 120.300 0.013 0.000 2.441 116 Y HA 0.622 5.172 4.550 0.001 0.000 0.334 116 Y C -2.003 173.901 175.900 0.008 0.000 1.061 116 Y CA -2.223 55.880 58.100 0.006 0.000 1.032 116 Y CB 1.491 39.952 38.460 0.001 0.000 1.266 116 Y HN 0.096 nan 8.280 nan 0.000 0.441 117 I N 5.755 125.972 120.570 -0.588 0.000 2.382 117 I HA 0.202 4.373 4.170 0.001 0.000 0.286 117 I C -0.404 175.242 176.117 -0.784 0.000 1.002 117 I CA -0.856 60.166 61.300 -0.463 0.000 1.135 117 I CB 1.334 39.170 38.000 -0.274 0.000 1.288 117 I HN 0.600 nan 8.210 nan 0.000 0.448 118 D N 8.762 128.881 120.400 -0.469 0.000 2.493 118 D HA 0.007 4.647 4.640 0.001 0.000 0.240 118 D C -1.680 174.491 176.300 -0.216 0.000 1.142 118 D CA -1.003 52.837 54.000 -0.267 0.000 0.872 118 D CB 1.725 42.521 40.800 -0.007 0.000 1.173 118 D HN 0.236 nan 8.370 nan 0.000 0.467 119 P HA -0.113 nan 4.420 nan 0.000 0.220 119 P C 0.145 177.393 177.300 -0.088 0.000 1.144 119 P CA 1.089 64.117 63.100 -0.120 0.000 0.800 119 P CB 0.221 31.881 31.700 -0.066 0.000 0.772 120 D N -1.822 118.531 120.400 -0.078 0.000 2.388 120 D HA 0.190 4.831 4.640 0.001 0.000 0.221 120 D C 1.483 177.792 176.300 0.015 0.000 1.133 120 D CA 0.072 54.040 54.000 -0.054 0.000 0.831 120 D CB 0.258 40.973 40.800 -0.141 0.000 0.962 120 D HN 0.105 nan 8.370 nan 0.000 0.502 121 A N 0.460 123.289 122.820 0.014 0.000 1.897 121 A HA 0.011 4.331 4.320 0.001 0.000 0.215 121 A C 1.201 178.907 177.584 0.203 0.000 1.181 121 A CA 0.628 52.732 52.037 0.112 0.000 0.620 121 A CB -0.123 18.934 19.000 0.096 0.000 0.821 121 A HN 0.187 nan 8.150 nan 0.000 0.443 122 L N 1.063 122.347 121.223 0.102 0.000 2.283 122 L HA 0.393 4.734 4.340 0.001 0.000 0.281 122 L C -0.263 176.653 176.870 0.077 0.000 1.033 122 L CA -0.363 54.533 54.840 0.095 0.000 0.848 122 L CB 0.753 42.791 42.059 -0.036 0.000 1.226 122 L HN 0.474 nan 8.230 nan 0.000 0.429 123 K N 2.248 122.753 120.400 0.174 0.000 2.578 123 K HA 0.359 4.679 4.320 0.001 0.000 0.269 123 K C -1.029 175.726 176.600 0.259 0.000 0.941 123 K CA -0.828 55.565 56.287 0.176 0.000 0.847 123 K CB 1.663 34.274 32.500 0.185 0.000 1.397 123 K HN 0.151 nan 8.250 nan 0.000 0.422 124 E N 1.542 121.871 120.200 0.216 0.000 2.252 124 E HA -0.163 4.188 4.350 0.001 0.000 0.199 124 E C -1.122 175.524 176.600 0.076 0.000 1.352 124 E CA 0.731 57.234 56.400 0.171 0.000 0.682 124 E CB -1.216 28.542 29.700 0.097 0.000 1.142 124 E HN 0.566 nan 8.360 nan 0.000 0.367 125 L N 1.112 122.395 121.223 0.100 0.000 2.506 125 L HA 0.213 4.554 4.340 0.001 0.000 0.247 125 L C -1.065 175.864 176.870 0.097 0.000 1.141 125 L CA -1.545 53.346 54.840 0.084 0.000 0.973 125 L CB 0.879 42.997 42.059 0.099 0.000 1.319 125 L HN -0.052 nan 8.230 nan 0.000 0.455 126 P HA -0.144 nan 4.420 nan 0.000 0.218 126 P C 1.280 178.633 177.300 0.090 0.000 1.149 126 P CA 1.186 64.339 63.100 0.088 0.000 0.817 126 P CB 0.546 32.281 31.700 0.058 0.000 0.785 127 L N -1.546 119.721 121.223 0.072 0.000 2.592 127 L HA 0.123 4.464 4.340 0.001 0.000 0.227 127 L C 1.084 177.992 176.870 0.063 0.000 1.127 127 L CA -0.595 54.283 54.840 0.064 0.000 0.884 127 L CB -0.318 41.764 42.059 0.039 0.000 1.065 127 L HN -0.011 nan 8.230 nan 0.000 0.457 128 L N 1.703 122.989 121.223 0.105 0.000 2.534 128 L HA -0.075 4.266 4.340 0.001 0.000 0.271 128 L C 1.237 178.184 176.870 0.128 0.000 1.178 128 L CA 0.874 55.780 54.840 0.111 0.000 0.907 128 L CB 0.334 42.523 42.059 0.216 0.000 1.164 128 L HN 0.199 nan 8.230 nan 0.000 0.482 129 K N 3.998 124.294 120.400 -0.175 0.000 2.399 129 K HA 0.191 4.512 4.320 0.001 0.000 0.196 129 K C 0.000 176.194 176.600 -0.677 0.000 1.117 129 K CA -0.206 55.888 56.287 -0.323 0.000 0.965 129 K CB 0.272 32.675 32.500 -0.163 0.000 0.983 129 K HN 0.315 nan 8.250 nan 0.000 0.531 130 F N 1.851 121.405 119.950 -0.661 0.000 2.547 130 F HA 0.523 5.051 4.527 0.001 0.000 0.316 130 F C -1.845 173.801 175.800 -0.256 0.000 1.121 130 F CA -1.655 56.060 58.000 -0.475 0.000 0.911 130 F CB 2.134 41.084 39.000 -0.084 0.000 1.179 130 F HN -0.077 nan 8.300 nan 0.000 0.443 131 L N 5.753 126.417 121.223 -0.932 0.000 2.404 131 L HA 0.862 5.203 4.340 0.001 0.000 0.272 131 L C -0.972 175.353 176.870 -0.909 0.000 0.980 131 L CA -0.180 54.298 54.840 -0.603 0.000 0.836 131 L CB 1.741 43.707 42.059 -0.155 0.000 1.238 131 L HN 0.703 nan 8.230 nan 0.000 0.408 132 G N 5.844 114.244 108.800 -0.666 0.000 2.544 132 G HA2 0.651 4.612 3.960 0.001 0.000 0.313 132 G HA3 0.651 4.612 3.960 0.001 0.000 0.313 132 G C -1.165 173.445 174.900 -0.485 0.000 1.316 132 G CA -0.371 44.370 45.100 -0.599 0.000 0.944 132 G HN 0.558 nan 8.290 nan 0.000 0.489 133 I N 2.339 122.465 120.570 -0.740 0.000 2.420 133 I HA 0.370 4.541 4.170 0.001 0.000 0.282 133 I C -1.091 174.726 176.117 -0.500 0.000 1.019 133 I CA -0.484 60.555 61.300 -0.435 0.000 1.130 133 I CB 1.095 38.910 38.000 -0.308 0.000 1.262 133 I HN 0.254 nan 8.210 nan 0.000 0.454 134 F N 3.948 123.903 119.950 0.008 0.000 2.507 134 F HA 0.369 4.897 4.527 0.001 0.000 0.325 134 F C 0.846 176.656 175.800 0.016 0.000 1.116 134 F CA -1.009 57.004 58.000 0.022 0.000 0.930 134 F CB 1.278 40.301 39.000 0.039 0.000 1.146 134 F HN 0.493 nan 8.300 nan 0.000 0.447 135 N N 2.034 120.842 118.700 0.180 0.000 2.614 135 N HA -0.204 4.536 4.740 0.001 0.000 0.276 135 N C -1.129 174.438 175.510 0.096 0.000 1.119 135 N CA 0.404 53.521 53.050 0.111 0.000 0.742 135 N CB -0.124 38.428 38.487 0.109 0.000 0.900 135 N HN 0.740 nan 8.380 nan 0.000 0.549 136 T N 0.001 114.599 114.554 0.073 0.000 2.916 136 T HA 0.553 4.903 4.350 0.001 0.000 0.292 136 T C 1.081 175.863 174.700 0.136 0.000 1.064 136 T CA 0.177 62.329 62.100 0.087 0.000 1.011 136 T CB 1.581 70.478 68.868 0.049 0.000 1.152 136 T HN 0.343 nan 8.240 nan 0.000 0.510 137 G N 1.454 110.360 108.800 0.177 0.000 3.371 137 G HA2 0.284 4.245 3.960 0.001 0.000 0.248 137 G HA3 0.284 4.245 3.960 0.001 0.000 0.248 137 G C 0.370 175.415 174.900 0.241 0.000 1.161 137 G CA -0.182 45.098 45.100 0.299 0.000 0.796 137 G HN 0.583 nan 8.290 nan 0.000 0.539 138 L N 0.688 122.008 121.223 0.163 0.000 2.540 138 L HA 0.084 4.425 4.340 0.001 0.000 0.276 138 L C 1.582 178.550 176.870 0.165 0.000 1.212 138 L CA -0.067 54.843 54.840 0.118 0.000 0.893 138 L CB 0.867 42.950 42.059 0.040 0.000 1.138 138 L HN 0.075 nan 8.230 nan 0.000 0.491 139 K N 3.702 124.188 120.400 0.143 0.000 2.262 139 K HA 0.131 4.451 4.320 0.001 0.000 0.200 139 K C 0.320 177.012 176.600 0.152 0.000 1.049 139 K CA 0.819 57.194 56.287 0.147 0.000 0.979 139 K CB 0.351 32.905 32.500 0.090 0.000 0.773 139 K HN 0.641 nan 8.250 nan 0.000 0.474 140 M N -1.832 117.852 119.600 0.140 0.000 2.727 140 M HA 0.369 4.850 4.480 0.001 0.000 0.300 140 M C -0.458 175.924 176.300 0.137 0.000 1.246 140 M CA -0.966 54.425 55.300 0.152 0.000 0.835 140 M CB 1.039 33.716 32.600 0.129 0.000 1.755 140 M HN -0.290 nan 8.290 nan 0.000 0.473 141 F N 2.416 122.375 119.950 0.016 0.000 2.529 141 F HA 0.348 4.875 4.527 0.001 0.000 0.365 141 F C -1.965 173.776 175.800 -0.099 0.000 1.102 141 F CA -0.931 57.052 58.000 -0.028 0.000 1.271 141 F CB 0.429 39.367 39.000 -0.104 0.000 1.120 141 F HN 0.343 nan 8.300 nan 0.000 0.579 142 P HA -0.003 nan 4.420 nan 0.000 0.268 142 P C -1.133 176.089 177.300 -0.131 0.000 1.205 142 P CA -0.148 62.788 63.100 -0.274 0.000 0.771 142 P CB 0.450 31.922 31.700 -0.379 0.000 0.858 143 D N 2.340 122.662 120.400 -0.130 0.000 2.339 143 D HA 0.065 4.706 4.640 0.001 0.000 0.256 143 D C 0.226 176.447 176.300 -0.130 0.000 1.214 143 D CA 0.154 54.088 54.000 -0.109 0.000 0.877 143 D CB 0.272 41.007 40.800 -0.108 0.000 1.111 143 D HN 0.262 nan 8.370 nan 0.000 0.478 144 L N 3.091 124.236 121.223 -0.132 0.000 3.014 144 L HA 0.112 4.452 4.340 0.001 0.000 0.263 144 L C 1.825 178.578 176.870 -0.194 0.000 1.207 144 L CA -0.167 54.584 54.840 -0.148 0.000 1.017 144 L CB 0.342 42.339 42.059 -0.104 0.000 1.360 144 L HN 0.287 nan 8.230 nan 0.000 0.560 145 T N -0.204 114.233 114.554 -0.195 0.000 3.007 145 T HA -0.026 4.325 4.350 0.001 0.000 0.270 145 T C 1.510 175.965 174.700 -0.408 0.000 1.107 145 T CA 1.146 63.114 62.100 -0.220 0.000 1.118 145 T CB 0.009 68.789 68.868 -0.148 0.000 0.889 145 T HN 0.148 nan 8.240 nan 0.000 0.506 146 K N 0.397 120.521 120.400 -0.461 0.000 2.501 146 K HA 0.303 4.624 4.320 0.001 0.000 0.204 146 K C 1.512 177.736 176.600 -0.626 0.000 1.067 146 K CA 0.039 55.885 56.287 -0.734 0.000 1.060 146 K CB 0.613 32.965 32.500 -0.247 0.000 0.873 146 K HN 0.182 nan 8.250 nan 0.000 0.540 147 V N 0.186 119.841 119.914 -0.431 0.000 2.295 147 V HA -0.234 3.886 4.120 0.001 0.000 0.246 147 V C 0.447 176.495 176.094 -0.076 0.000 1.049 147 V CA 1.378 63.563 62.300 -0.191 0.000 1.024 147 V CB -0.900 30.823 31.823 -0.167 0.000 0.648 147 V HN 0.364 nan 8.190 nan 0.000 0.447 148 Y N 0.189 120.476 120.300 -0.022 0.000 3.305 148 Y HA -0.196 4.355 4.550 0.001 0.000 0.212 148 Y C 1.060 176.959 175.900 -0.002 0.000 1.248 148 Y CA 0.396 58.491 58.100 -0.008 0.000 1.359 148 Y CB -2.381 36.090 38.460 0.018 0.000 1.407 148 Y HN 0.303 nan 8.280 nan 0.000 0.572 149 S N 0.415 116.164 115.700 0.081 0.000 2.549 149 S HA 0.272 4.743 4.470 0.001 0.000 0.286 149 S C 1.320 175.988 174.600 0.113 0.000 1.314 149 S CA 0.289 58.551 58.200 0.103 0.000 1.062 149 S CB 0.662 63.925 63.200 0.104 0.000 0.865 149 S HN 0.544 nan 8.310 nan 0.000 0.498 150 T N 1.100 115.726 114.554 0.120 0.000 3.105 150 T HA 0.189 4.539 4.350 0.001 0.000 0.253 150 T C 0.188 174.959 174.700 0.118 0.000 1.047 150 T CA -0.276 61.885 62.100 0.102 0.000 0.944 150 T CB -0.384 68.529 68.868 0.074 0.000 1.016 150 T HN 0.658 nan 8.240 nan 0.000 0.544 151 D N 1.486 121.984 120.400 0.162 0.000 2.443 151 D HA 0.125 4.765 4.640 0.001 0.000 0.239 151 D C 1.529 177.943 176.300 0.189 0.000 1.136 151 D CA -0.112 53.996 54.000 0.180 0.000 0.879 151 D CB 0.571 41.509 40.800 0.230 0.000 1.195 151 D HN 0.430 nan 8.370 nan 0.000 0.443 152 I N 0.604 121.281 120.570 0.180 0.000 2.830 152 I HA 0.132 4.303 4.170 0.001 0.000 0.263 152 I C 0.225 176.517 176.117 0.291 0.000 1.230 152 I CA 0.607 62.022 61.300 0.193 0.000 1.480 152 I CB -0.075 38.019 38.000 0.158 0.000 1.095 152 I HN 0.212 nan 8.210 nan 0.000 0.455 153 F N 1.495 121.521 119.950 0.126 0.000 2.971 153 F HA 0.418 4.946 4.527 0.001 0.000 0.373 153 F C -0.794 175.106 175.800 0.166 0.000 1.288 153 F CA -1.207 56.872 58.000 0.132 0.000 1.204 153 F CB 0.814 39.867 39.000 0.089 0.000 1.852 153 F HN -0.125 nan 8.300 nan 0.000 0.624 154 F N 5.225 125.119 119.950 -0.094 0.000 2.443 154 F HA 0.581 5.109 4.527 0.001 0.000 0.353 154 F C -0.421 175.319 175.800 -0.100 0.000 1.101 154 F CA -0.228 57.750 58.000 -0.036 0.000 1.226 154 F CB 0.583 39.566 39.000 -0.029 0.000 1.140 154 F HN 0.160 nan 8.300 nan 0.000 0.557 155 I N 7.604 128.011 120.570 -0.270 0.000 2.382 155 I HA 0.242 4.413 4.170 0.001 0.000 0.286 155 I C -1.200 174.866 176.117 -0.086 0.000 1.002 155 I CA -0.983 60.324 61.300 0.011 0.000 1.135 155 I CB 1.628 39.783 38.000 0.259 0.000 1.288 155 I HN 0.405 nan 8.210 nan 0.000 0.448 156 L N 7.188 128.506 121.223 0.158 0.000 2.282 156 L HA 0.473 4.813 4.340 0.001 0.000 0.288 156 L C -0.350 176.546 176.870 0.045 0.000 1.033 156 L CA 0.102 55.004 54.840 0.104 0.000 0.807 156 L CB 1.329 43.567 42.059 0.297 0.000 1.209 156 L HN 0.602 nan 8.230 nan 0.000 0.423 157 E N 5.384 125.479 120.200 -0.175 0.000 2.185 157 E HA 0.497 4.847 4.350 0.001 0.000 0.261 157 E C -1.523 174.902 176.600 -0.291 0.000 0.879 157 E CA -0.408 55.945 56.400 -0.078 0.000 0.756 157 E CB 1.087 30.846 29.700 0.098 0.000 1.152 157 E HN 0.680 nan 8.360 nan 0.000 0.416 158 I N 4.404 124.915 120.570 -0.099 0.000 2.420 158 I HA 0.315 4.485 4.170 0.001 0.000 0.282 158 I C -0.767 175.330 176.117 -0.034 0.000 1.019 158 I CA -0.415 60.798 61.300 -0.144 0.000 1.130 158 I CB 1.941 39.928 38.000 -0.022 0.000 1.262 158 I HN 0.452 nan 8.210 nan 0.000 0.454 159 T N 3.585 118.060 114.554 -0.132 0.000 2.916 159 T HA 0.256 4.607 4.350 0.001 0.000 0.298 159 T C -0.580 174.154 174.700 0.057 0.000 1.031 159 T CA -0.373 61.756 62.100 0.049 0.000 0.993 159 T CB 1.632 70.603 68.868 0.171 0.000 1.045 159 T HN 0.583 nan 8.240 nan 0.000 0.454 160 D N 2.239 122.671 120.400 0.053 0.000 2.716 160 D HA -0.132 4.509 4.640 0.001 0.000 0.239 160 D C -0.411 175.872 176.300 -0.028 0.000 1.125 160 D CA 0.702 54.717 54.000 0.024 0.000 0.681 160 D CB -0.984 39.862 40.800 0.077 0.000 1.070 160 D HN 0.505 nan 8.370 nan 0.000 0.432 161 N N 0.636 119.282 118.700 -0.089 0.000 2.707 161 N HA 0.191 4.932 4.740 0.001 0.000 0.235 161 N C -1.860 173.538 175.510 -0.187 0.000 1.028 161 N CA -1.163 51.823 53.050 -0.107 0.000 0.906 161 N CB 1.673 40.112 38.487 -0.080 0.000 1.131 161 N HN 0.010 nan 8.380 nan 0.000 0.509 162 P HA -0.033 nan 4.420 nan 0.000 0.225 162 P C 0.397 177.457 177.300 -0.401 0.000 1.156 162 P CA 0.985 63.846 63.100 -0.398 0.000 0.787 162 P CB 0.105 31.454 31.700 -0.585 0.000 0.802 163 Y N -2.174 118.126 120.300 0.000 0.000 2.457 163 Y HA 0.320 4.870 4.550 0.001 0.000 0.263 163 Y C 1.420 177.344 175.900 0.040 0.000 1.164 163 Y CA -0.400 57.708 58.100 0.014 0.000 1.274 163 Y CB -0.685 37.787 38.460 0.020 0.000 1.097 163 Y HN -0.097 nan 8.280 nan 0.000 0.523 164 M N 1.732 121.409 119.600 0.129 0.000 2.220 164 M HA 0.041 4.521 4.480 0.001 0.000 0.343 164 M C 0.870 177.326 176.300 0.261 0.000 1.470 164 M CA 0.240 55.657 55.300 0.195 0.000 1.161 164 M CB 0.464 33.164 32.600 0.165 0.000 1.737 164 M HN 0.318 nan 8.290 nan 0.000 0.464 165 T N -0.401 114.330 114.554 0.295 0.000 3.069 165 T HA 0.254 4.604 4.350 0.001 0.000 0.252 165 T C 0.419 175.304 174.700 0.309 0.000 1.053 165 T CA -0.253 62.007 62.100 0.267 0.000 0.964 165 T CB 0.231 69.189 68.868 0.150 0.000 1.005 165 T HN 0.514 nan 8.240 nan 0.000 0.532 166 S N -0.275 115.622 115.700 0.327 0.000 2.547 166 S HA 0.612 5.083 4.470 0.001 0.000 0.270 166 S C -1.764 172.629 174.600 -0.345 0.000 1.150 166 S CA -0.929 57.277 58.200 0.010 0.000 0.850 166 S CB 1.141 64.316 63.200 -0.040 0.000 1.118 166 S HN 0.370 nan 8.310 nan 0.000 0.461 167 I N 4.763 124.913 120.570 -0.701 0.000 2.307 167 I HA 0.362 4.533 4.170 0.001 0.000 0.289 167 I C -2.015 173.642 176.117 -0.767 0.000 1.021 167 I CA -2.091 58.577 61.300 -1.054 0.000 1.224 167 I CB 1.628 38.936 38.000 -1.154 0.000 1.376 167 I HN 0.431 nan 8.210 nan 0.000 0.470 168 P HA 0.110 nan 4.420 nan 0.000 0.277 168 P C -0.308 176.711 177.300 -0.469 0.000 1.271 168 P CA -0.313 62.515 63.100 -0.453 0.000 0.795 168 P CB 0.679 32.182 31.700 -0.328 0.000 1.101 169 V N -2.309 117.426 119.914 -0.297 0.000 2.814 169 V HA -0.039 4.081 4.120 0.001 0.000 0.307 169 V C 0.634 176.568 176.094 -0.267 0.000 1.089 169 V CA 0.205 62.369 62.300 -0.228 0.000 1.212 169 V CB -1.696 30.052 31.823 -0.125 0.000 0.912 169 V HN 0.774 nan 8.190 nan 0.000 0.497 170 N N 1.251 119.814 118.700 -0.229 0.000 2.693 170 N HA -0.270 4.471 4.740 0.001 0.000 0.249 170 N C 1.240 176.554 175.510 -0.326 0.000 1.119 170 N CA 0.649 53.576 53.050 -0.205 0.000 0.717 170 N CB -0.925 37.481 38.487 -0.135 0.000 1.071 170 N HN 1.155 nan 8.380 nan 0.000 0.555 171 A N -0.473 121.987 122.820 -0.601 0.000 2.032 171 A HA -0.105 4.215 4.320 0.001 0.000 0.221 171 A C 1.261 178.316 177.584 -0.883 0.000 1.165 171 A CA 1.540 53.023 52.037 -0.925 0.000 0.645 171 A CB -0.324 17.668 19.000 -1.680 0.000 0.807 171 A HN 0.463 nan 8.150 nan 0.000 0.453 172 F N -1.566 118.296 119.950 -0.147 0.000 2.746 172 F HA 0.274 4.801 4.527 0.001 0.000 0.320 172 F C 0.774 176.515 175.800 -0.098 0.000 1.097 172 F CA -0.505 57.438 58.000 -0.096 0.000 1.195 172 F CB 0.042 39.009 39.000 -0.055 0.000 1.056 172 F HN 0.146 nan 8.300 nan 0.000 0.562 173 Q N 1.307 121.113 119.800 0.010 0.000 2.286 173 Q HA 0.394 4.734 4.340 0.001 0.000 0.265 173 Q C 1.151 177.145 176.000 -0.011 0.000 1.080 173 Q CA 0.962 56.773 55.803 0.014 0.000 0.906 173 Q CB 0.267 28.998 28.738 -0.012 0.000 1.227 173 Q HN 0.622 nan 8.270 nan 0.000 0.409 174 G N 3.333 112.151 108.800 0.030 0.000 2.175 174 G HA2 -0.283 3.677 3.960 0.001 0.000 0.244 174 G HA3 -0.283 3.677 3.960 0.001 0.000 0.244 174 G C 0.284 175.086 174.900 -0.164 0.000 0.982 174 G CA 0.257 45.356 45.100 -0.001 0.000 0.641 174 G HN 0.647 nan 8.290 nan 0.000 0.527 175 L N 0.230 121.369 121.223 -0.140 0.000 2.056 175 L HA 0.479 4.820 4.340 0.001 0.000 0.207 175 L C 1.317 178.012 176.870 -0.293 0.000 1.078 175 L CA 2.165 56.855 54.840 -0.251 0.000 0.749 175 L CB -0.091 41.828 42.059 -0.233 0.000 0.901 175 L HN 0.840 nan 8.230 nan 0.000 0.433 176 C N -1.067 118.137 119.300 -0.159 0.000 2.985 176 C HA 0.360 4.821 4.460 0.001 0.000 0.332 176 C C 1.279 176.288 174.990 0.031 0.000 1.164 176 C CA -0.942 58.005 59.018 -0.118 0.000 1.347 176 C CB 0.924 28.532 27.740 -0.220 0.000 1.764 176 C HN 0.433 nan 8.230 nan 0.000 0.489 177 N N 1.401 120.140 118.700 0.066 0.000 2.376 177 N HA 0.084 4.824 4.740 0.001 0.000 0.177 177 N C 0.846 176.403 175.510 0.079 0.000 1.024 177 N CA 1.091 54.191 53.050 0.083 0.000 0.893 177 N CB 0.380 38.912 38.487 0.075 0.000 0.980 177 N HN 0.785 nan 8.380 nan 0.000 0.439 178 E N -0.736 119.512 120.200 0.081 0.000 2.989 178 E HA 0.248 4.599 4.350 0.001 0.000 0.182 178 E C -0.331 176.314 176.600 0.075 0.000 0.730 178 E CA -0.370 56.082 56.400 0.086 0.000 1.204 178 E CB -0.480 29.285 29.700 0.109 0.000 1.863 178 E HN -0.167 nan 8.360 nan 0.000 0.366 179 T N 1.778 116.378 114.554 0.077 0.000 2.901 179 T HA 0.324 4.675 4.350 0.001 0.000 0.301 179 T C -0.242 174.402 174.700 -0.093 0.000 1.012 179 T CA -0.106 62.001 62.100 0.011 0.000 1.135 179 T CB 0.132 69.039 68.868 0.065 0.000 0.936 179 T HN 0.105 nan 8.240 nan 0.000 0.539 180 L N 3.420 124.568 121.223 -0.126 0.000 2.381 180 L HA 0.555 4.896 4.340 0.001 0.000 0.274 180 L C -0.350 176.407 176.870 -0.190 0.000 0.988 180 L CA -0.140 54.630 54.840 -0.117 0.000 0.824 180 L CB 2.008 44.022 42.059 -0.076 0.000 1.263 180 L HN 0.591 nan 8.230 nan 0.000 0.410 181 T N 6.111 120.553 114.554 -0.186 0.000 2.794 181 T HA 0.623 4.974 4.350 0.001 0.000 0.280 181 T C -0.452 174.275 174.700 0.046 0.000 0.987 181 T CA -0.270 61.784 62.100 -0.076 0.000 0.993 181 T CB 0.901 69.742 68.868 -0.045 0.000 0.939 181 T HN 0.447 nan 8.240 nan 0.000 0.449 182 L N 3.742 125.006 121.223 0.067 0.000 2.319 182 L HA 0.495 4.835 4.340 0.001 0.000 0.281 182 L C 0.093 177.137 176.870 0.290 0.000 1.005 182 L CA -0.723 54.179 54.840 0.104 0.000 0.828 182 L CB 1.196 43.215 42.059 -0.066 0.000 1.227 182 L HN 0.413 nan 8.230 nan 0.000 0.415 183 K N 5.801 126.398 120.400 0.328 0.000 2.354 183 K HA 0.490 4.811 4.320 0.001 0.000 0.257 183 K C -0.709 176.127 176.600 0.392 0.000 1.062 183 K CA -0.202 56.348 56.287 0.438 0.000 0.971 183 K CB 1.019 33.796 32.500 0.461 0.000 1.305 183 K HN 0.527 nan 8.250 nan 0.000 0.449 184 L N 4.076 125.480 121.223 0.302 0.000 2.709 184 L HA 0.346 4.686 4.340 0.001 0.000 0.236 184 L C -0.826 176.177 176.870 0.222 0.000 1.266 184 L CA -0.845 54.199 54.840 0.339 0.000 0.987 184 L CB -0.317 42.030 42.059 0.480 0.000 1.306 184 L HN 0.460 nan 8.230 nan 0.000 0.467 185 Y N 0.768 121.161 120.300 0.155 0.000 2.304 185 Y HA 0.101 4.652 4.550 0.001 0.000 0.328 185 Y C 1.377 177.293 175.900 0.026 0.000 1.123 185 Y CA -0.034 58.127 58.100 0.102 0.000 1.218 185 Y CB 0.624 39.137 38.460 0.089 0.000 1.207 185 Y HN 0.482 nan 8.280 nan 0.000 0.495 186 N N 2.506 121.277 118.700 0.119 0.000 2.714 186 N HA -0.296 4.444 4.740 0.001 0.000 0.253 186 N C -0.971 174.490 175.510 -0.081 0.000 1.024 186 N CA -0.153 52.916 53.050 0.032 0.000 0.726 186 N CB -0.564 37.973 38.487 0.084 0.000 0.908 186 N HN 0.705 nan 8.380 nan 0.000 0.542 187 N N -0.850 117.701 118.700 -0.249 0.000 2.725 187 N HA 0.301 5.041 4.740 0.001 0.000 0.312 187 N C 1.289 176.561 175.510 -0.397 0.000 1.295 187 N CA 0.194 52.956 53.050 -0.480 0.000 0.914 187 N CB 0.318 38.170 38.487 -1.059 0.000 1.177 187 N HN 0.232 nan 8.380 nan 0.000 0.601 188 G N -0.323 108.246 108.800 -0.385 0.000 2.985 188 G HA2 0.065 4.026 3.960 0.001 0.000 0.209 188 G HA3 0.065 4.026 3.960 0.001 0.000 0.209 188 G C -0.085 174.857 174.900 0.070 0.000 1.165 188 G CA -0.190 44.863 45.100 -0.078 0.000 0.776 188 G HN 0.300 nan 8.290 nan 0.000 0.541 189 F N 1.309 121.342 119.950 0.137 0.000 2.580 189 F HA 0.093 4.621 4.527 0.001 0.000 0.398 189 F C 1.698 177.569 175.800 0.118 0.000 1.023 189 F CA 0.087 58.152 58.000 0.108 0.000 1.188 189 F CB -0.010 39.044 39.000 0.089 0.000 1.005 189 F HN -0.149 nan 8.300 nan 0.000 0.546 190 T N 0.576 115.296 114.554 0.277 0.000 3.010 190 T HA 0.042 4.393 4.350 0.001 0.000 0.252 190 T C 0.719 175.500 174.700 0.136 0.000 1.047 190 T CA 1.036 63.247 62.100 0.184 0.000 1.140 190 T CB 0.053 68.993 68.868 0.119 0.000 0.885 190 T HN 0.609 nan 8.240 nan 0.000 0.464 191 S N 0.018 115.777 115.700 0.098 0.000 2.661 191 S HA 0.729 5.200 4.470 0.001 0.000 0.285 191 S C -1.288 173.261 174.600 -0.086 0.000 1.138 191 S CA -0.827 57.384 58.200 0.017 0.000 0.855 191 S CB 2.194 65.390 63.200 -0.007 0.000 1.136 191 S HN -0.053 nan 8.310 nan 0.000 0.484 192 V N 2.011 121.855 119.914 -0.115 0.000 2.443 192 V HA 0.423 4.543 4.120 0.001 0.000 0.293 192 V C -0.120 175.855 176.094 -0.199 0.000 1.021 192 V CA -0.557 61.602 62.300 -0.234 0.000 0.848 192 V CB 1.091 32.815 31.823 -0.166 0.000 0.998 192 V HN 0.930 nan 8.190 nan 0.000 0.424 193 Q N 1.848 121.493 119.800 -0.258 0.000 2.407 193 Q HA 0.468 4.808 4.340 0.001 0.000 0.214 193 Q C 0.886 176.781 176.000 -0.174 0.000 1.043 193 Q CA -0.088 55.606 55.803 -0.183 0.000 0.983 193 Q CB 0.768 29.398 28.738 -0.181 0.000 1.211 193 Q HN 0.919 nan 8.270 nan 0.000 0.564 194 G N -0.089 108.658 108.800 -0.088 0.000 2.340 194 G HA2 0.051 4.012 3.960 0.001 0.000 0.245 194 G HA3 0.051 4.012 3.960 0.001 0.000 0.245 194 G C -0.846 174.072 174.900 0.029 0.000 1.294 194 G CA 0.028 45.097 45.100 -0.052 0.000 0.896 194 G HN 0.772 nan 8.290 nan 0.000 0.522 195 Y N -0.703 119.524 120.300 -0.121 0.000 4.409 195 Y HA -0.338 4.213 4.550 0.001 0.000 0.228 195 Y C 2.269 178.022 175.900 -0.244 0.000 1.108 195 Y CA 0.690 58.709 58.100 -0.135 0.000 1.955 195 Y CB -1.737 36.661 38.460 -0.103 0.000 1.615 195 Y HN 0.794 nan 8.280 nan 0.000 0.665 196 A N -0.324 122.303 122.820 -0.322 0.000 1.958 196 A HA -0.176 4.144 4.320 0.001 0.000 0.221 196 A C 1.412 178.616 177.584 -0.633 0.000 1.178 196 A CA 2.184 53.837 52.037 -0.639 0.000 0.642 196 A CB -0.656 17.752 19.000 -0.986 0.000 0.816 196 A HN 0.479 nan 8.150 nan 0.000 0.453 197 F N -0.306 119.530 119.950 -0.190 0.000 2.647 197 F HA 0.254 4.781 4.527 0.001 0.000 0.300 197 F C 0.704 176.456 175.800 -0.081 0.000 1.106 197 F CA -1.082 56.852 58.000 -0.109 0.000 1.313 197 F CB -0.392 38.418 39.000 -0.316 0.000 1.007 197 F HN 0.069 nan 8.300 nan 0.000 0.536 198 N N 1.378 120.109 118.700 0.051 0.000 2.407 198 N HA 0.084 4.824 4.740 0.001 0.000 0.250 198 N C 1.230 176.676 175.510 -0.107 0.000 1.236 198 N CA 1.459 54.520 53.050 0.018 0.000 0.879 198 N CB 0.699 39.238 38.487 0.087 0.000 1.088 198 N HN 0.514 nan 8.380 nan 0.000 0.450 199 G N 1.355 109.925 108.800 -0.382 0.000 2.221 199 G HA2 -0.237 3.724 3.960 0.001 0.000 0.265 199 G HA3 -0.237 3.724 3.960 0.001 0.000 0.265 199 G C 0.164 174.862 174.900 -0.337 0.000 1.041 199 G CA 0.800 45.483 45.100 -0.694 0.000 0.807 199 G HN 0.810 nan 8.290 nan 0.000 0.502 200 T N -0.451 113.956 114.554 -0.245 0.000 2.912 200 T HA 0.635 4.986 4.350 0.001 0.000 0.288 200 T C -0.169 174.575 174.700 0.073 0.000 1.030 200 T CA -0.647 61.461 62.100 0.013 0.000 1.020 200 T CB 0.880 69.791 68.868 0.071 0.000 1.056 200 T HN 0.174 nan 8.240 nan 0.000 0.480 201 K N 4.249 124.714 120.400 0.108 0.000 2.530 201 K HA 0.414 4.735 4.320 0.001 0.000 0.230 201 K C -0.864 175.747 176.600 0.017 0.000 1.002 201 K CA -0.384 55.960 56.287 0.095 0.000 1.014 201 K CB 0.968 33.546 32.500 0.130 0.000 1.286 201 K HN 0.450 nan 8.250 nan 0.000 0.480 202 L N 1.765 122.979 121.223 -0.015 0.000 2.325 202 L HA 0.232 4.573 4.340 0.001 0.000 0.279 202 L C 0.848 177.685 176.870 -0.055 0.000 1.054 202 L CA -0.328 54.474 54.840 -0.063 0.000 0.804 202 L CB 1.050 43.049 42.059 -0.100 0.000 1.200 202 L HN 0.530 nan 8.230 nan 0.000 0.436 203 D N 1.367 121.727 120.400 -0.066 0.000 2.589 203 D HA 0.269 4.910 4.640 0.001 0.000 0.262 203 D C -0.064 176.202 176.300 -0.056 0.000 1.410 203 D CA 0.415 54.404 54.000 -0.018 0.000 1.044 203 D CB 0.437 41.267 40.800 0.051 0.000 1.016 203 D HN 0.534 nan 8.370 nan 0.000 0.349 204 A N 0.367 123.155 122.820 -0.053 0.000 2.330 204 A HA 0.633 4.953 4.320 0.001 0.000 0.327 204 A C -1.141 176.296 177.584 -0.245 0.000 1.155 204 A CA -0.505 51.425 52.037 -0.178 0.000 0.803 204 A CB 1.627 20.570 19.000 -0.094 0.000 1.208 204 A HN 0.131 nan 8.150 nan 0.000 0.477 205 V N 2.985 122.660 119.914 -0.398 0.000 2.407 205 V HA 0.335 4.456 4.120 0.001 0.000 0.291 205 V C -1.483 174.391 176.094 -0.367 0.000 1.018 205 V CA -0.298 61.840 62.300 -0.270 0.000 0.842 205 V CB 0.763 32.457 31.823 -0.215 0.000 0.996 205 V HN 0.760 nan 8.190 nan 0.000 0.426 206 Y N 5.063 125.349 120.300 -0.024 0.000 2.356 206 Y HA 0.513 5.064 4.550 0.001 0.000 0.334 206 Y C 0.620 176.416 175.900 -0.172 0.000 0.958 206 Y CA -0.613 57.412 58.100 -0.126 0.000 1.196 206 Y CB 1.477 39.834 38.460 -0.172 0.000 1.137 206 Y HN 0.484 nan 8.280 nan 0.000 0.485 207 L N 2.727 123.945 121.223 -0.008 0.000 2.818 207 L HA 0.234 4.575 4.340 0.001 0.000 0.243 207 L C -0.241 176.610 176.870 -0.033 0.000 1.185 207 L CA -0.412 54.453 54.840 0.042 0.000 0.988 207 L CB -0.398 41.734 42.059 0.123 0.000 1.292 207 L HN 0.601 nan 8.230 nan 0.000 0.519 208 N N 1.433 120.016 118.700 -0.196 0.000 2.345 208 N HA -0.036 4.705 4.740 0.001 0.000 0.243 208 N C 0.700 176.180 175.510 -0.050 0.000 1.246 208 N CA 0.323 53.290 53.050 -0.139 0.000 0.863 208 N CB 0.173 38.554 38.487 -0.177 0.000 1.096 208 N HN 0.045 nan 8.380 nan 0.000 0.446 209 K N -1.146 119.269 120.400 0.025 0.000 3.547 209 K HA -0.207 4.114 4.320 0.001 0.000 0.309 209 K C -0.924 175.672 176.600 -0.006 0.000 1.324 209 K CA 0.556 56.866 56.287 0.039 0.000 0.988 209 K CB -1.327 31.249 32.500 0.127 0.000 1.261 209 K HN 0.622 nan 8.250 nan 0.000 0.444 210 N N 2.432 121.137 118.700 0.007 0.000 2.739 210 N HA -0.001 4.740 4.740 0.001 0.000 0.266 210 N C 1.248 176.738 175.510 -0.033 0.000 1.168 210 N CA 0.376 53.433 53.050 0.011 0.000 1.055 210 N CB 0.633 39.200 38.487 0.134 0.000 1.393 210 N HN 0.405 nan 8.380 nan 0.000 0.514 211 K N 0.057 120.347 120.400 -0.183 0.000 2.288 211 K HA -0.096 4.224 4.320 0.001 0.000 0.201 211 K C 0.312 176.705 176.600 -0.345 0.000 1.048 211 K CA 1.073 57.169 56.287 -0.317 0.000 0.956 211 K CB -0.048 32.166 32.500 -0.476 0.000 0.746 211 K HN 0.271 nan 8.250 nan 0.000 0.461 212 Y N 1.042 121.364 120.300 0.037 0.000 2.466 212 Y HA 0.201 4.751 4.550 0.001 0.000 0.272 212 Y C 0.401 176.342 175.900 0.068 0.000 1.169 212 Y CA -1.066 57.061 58.100 0.045 0.000 1.285 212 Y CB 0.125 38.607 38.460 0.037 0.000 1.078 212 Y HN -0.002 nan 8.280 nan 0.000 0.523 213 L N 0.956 122.282 121.223 0.173 0.000 2.515 213 L HA 0.125 4.465 4.340 0.001 0.000 0.281 213 L C 0.919 177.859 176.870 0.116 0.000 1.131 213 L CA 0.781 55.720 54.840 0.166 0.000 0.905 213 L CB 0.101 42.265 42.059 0.175 0.000 1.246 213 L HN 0.117 nan 8.230 nan 0.000 0.463 214 T N 3.405 118.026 114.554 0.111 0.000 2.866 214 T HA 0.123 4.473 4.350 0.001 0.000 0.250 214 T C 0.341 175.079 174.700 0.063 0.000 1.033 214 T CA 1.038 63.187 62.100 0.082 0.000 1.145 214 T CB 0.116 69.031 68.868 0.078 0.000 0.866 214 T HN 0.456 nan 8.240 nan 0.000 0.434 215 V N -0.261 119.688 119.914 0.059 0.000 2.604 215 V HA 0.676 4.797 4.120 0.001 0.000 0.305 215 V C -1.038 175.083 176.094 0.044 0.000 1.043 215 V CA -1.318 61.008 62.300 0.044 0.000 0.888 215 V CB 1.714 33.556 31.823 0.030 0.000 0.995 215 V HN 0.254 nan 8.190 nan 0.000 0.429 216 I N 4.140 124.740 120.570 0.051 0.000 2.354 216 I HA 0.327 4.497 4.170 0.001 0.000 0.286 216 I C 0.245 176.391 176.117 0.048 0.000 1.007 216 I CA -0.288 61.049 61.300 0.062 0.000 1.167 216 I CB 1.278 39.353 38.000 0.124 0.000 1.320 216 I HN 0.821 nan 8.210 nan 0.000 0.458 217 D N 6.295 126.702 120.400 0.012 0.000 2.472 217 D HA -0.054 4.586 4.640 0.001 0.000 0.237 217 D C 1.110 177.415 176.300 0.009 0.000 1.141 217 D CA 0.135 54.133 54.000 -0.003 0.000 0.875 217 D CB 1.231 42.009 40.800 -0.037 0.000 1.192 217 D HN 0.602 nan 8.370 nan 0.000 0.450 218 K N 2.402 122.803 120.400 0.001 0.000 2.160 218 K HA -0.185 4.136 4.320 0.001 0.000 0.206 218 K C 0.740 177.320 176.600 -0.034 0.000 1.047 218 K CA 1.370 57.656 56.287 -0.002 0.000 0.930 218 K CB 0.108 32.605 32.500 -0.005 0.000 0.720 218 K HN 0.290 nan 8.250 nan 0.000 0.450 219 D N 0.555 120.896 120.400 -0.097 0.000 2.328 219 D HA 0.155 4.795 4.640 0.001 0.000 0.221 219 D C 1.588 177.675 176.300 -0.356 0.000 1.072 219 D CA 0.521 54.348 54.000 -0.288 0.000 0.850 219 D CB 0.399 40.977 40.800 -0.369 0.000 0.922 219 D HN 0.349 nan 8.370 nan 0.000 0.516 220 A N 0.342 123.086 122.820 -0.127 0.000 1.927 220 A HA -0.200 4.120 4.320 0.001 0.000 0.220 220 A C 1.369 178.854 177.584 -0.164 0.000 1.185 220 A CA 1.177 53.129 52.037 -0.143 0.000 0.639 220 A CB -0.636 18.346 19.000 -0.030 0.000 0.820 220 A HN 0.205 nan 8.150 nan 0.000 0.451 221 F N 0.008 119.946 119.950 -0.020 0.000 2.647 221 F HA 0.340 4.868 4.527 0.001 0.000 0.300 221 F C 1.485 177.224 175.800 -0.103 0.000 1.106 221 F CA -0.366 57.632 58.000 -0.003 0.000 1.313 221 F CB -0.058 38.891 39.000 -0.085 0.000 1.007 221 F HN 0.200 nan 8.300 nan 0.000 0.536 222 G N -0.446 108.242 108.800 -0.188 0.000 2.441 222 G HA2 0.381 4.341 3.960 0.001 0.000 0.243 222 G HA3 0.381 4.341 3.960 0.001 0.000 0.243 222 G C 1.087 175.995 174.900 0.013 0.000 1.281 222 G CA 0.279 45.225 45.100 -0.257 0.000 0.854 222 G HN 0.611 nan 8.290 nan 0.000 0.560 223 G N -0.044 108.831 108.800 0.125 0.000 2.205 223 G HA2 -0.246 3.715 3.960 0.001 0.000 0.261 223 G HA3 -0.246 3.715 3.960 0.001 0.000 0.261 223 G C 0.528 175.359 174.900 -0.115 0.000 0.980 223 G CA 0.268 45.415 45.100 0.079 0.000 0.632 223 G HN 1.287 nan 8.290 nan 0.000 0.533 224 V N 1.615 121.510 119.914 -0.031 0.000 2.557 224 V HA 0.130 4.251 4.120 0.001 0.000 0.301 224 V C 1.695 177.776 176.094 -0.021 0.000 1.026 224 V CA 0.577 62.847 62.300 -0.051 0.000 1.137 224 V CB 0.252 32.128 31.823 0.088 0.000 0.917 224 V HN 0.302 nan 8.190 nan 0.000 0.484 225 Y N 2.745 123.088 120.300 0.071 0.000 2.184 225 Y HA 0.004 4.555 4.550 0.001 0.000 0.290 225 Y C 1.493 177.386 175.900 -0.012 0.000 1.129 225 Y CA 0.873 58.996 58.100 0.039 0.000 1.144 225 Y CB -0.179 38.300 38.460 0.032 0.000 0.995 225 Y HN 0.759 nan 8.280 nan 0.000 0.513 226 S N -1.710 114.054 115.700 0.106 0.000 2.570 226 S HA 0.686 5.156 4.470 0.001 0.000 0.270 226 S C -0.042 174.510 174.600 -0.080 0.000 1.149 226 S CA -0.516 57.641 58.200 -0.072 0.000 0.837 226 S CB 1.833 64.996 63.200 -0.062 0.000 1.124 226 S HN 0.935 nan 8.310 nan 0.000 0.465 227 G N 1.364 110.057 108.800 -0.178 0.000 2.750 227 G HA2 -0.041 3.920 3.960 0.001 0.000 0.228 227 G HA3 -0.041 3.920 3.960 0.001 0.000 0.228 227 G C -3.100 171.785 174.900 -0.026 0.000 1.367 227 G CA -0.350 44.699 45.100 -0.085 0.000 0.871 227 G HN 0.855 nan 8.290 nan 0.000 0.560 228 P HA 0.285 nan 4.420 nan 0.000 0.274 228 P C 0.928 178.173 177.300 -0.093 0.000 1.231 228 P CA 0.585 63.620 63.100 -0.108 0.000 0.790 228 P CB 1.403 33.000 31.700 -0.172 0.000 0.951 229 S N 1.563 117.217 115.700 -0.076 0.000 2.470 229 S HA 0.089 4.560 4.470 0.001 0.000 0.225 229 S C 0.577 175.128 174.600 -0.083 0.000 1.006 229 S CA 0.288 58.456 58.200 -0.053 0.000 0.934 229 S CB -0.385 62.804 63.200 -0.017 0.000 0.778 229 S HN 0.432 nan 8.310 nan 0.000 0.517 230 L N 0.463 121.605 121.223 -0.135 0.000 2.526 230 L HA 0.759 5.100 4.340 0.001 0.000 0.263 230 L C -1.881 174.831 176.870 -0.264 0.000 0.943 230 L CA -1.186 53.547 54.840 -0.179 0.000 0.859 230 L CB 1.948 43.907 42.059 -0.166 0.000 1.313 230 L HN 0.251 nan 8.230 nan 0.000 0.406 231 L N 4.245 125.325 121.223 -0.239 0.000 2.381 231 L HA 0.726 5.067 4.340 0.001 0.000 0.274 231 L C -1.542 175.219 176.870 -0.182 0.000 0.988 231 L CA 0.071 54.771 54.840 -0.234 0.000 0.824 231 L CB 1.684 43.610 42.059 -0.222 0.000 1.263 231 L HN 0.713 nan 8.230 nan 0.000 0.410 232 D N 3.278 123.572 120.400 -0.177 0.000 2.481 232 D HA 0.354 4.994 4.640 0.001 0.000 0.246 232 D C 0.158 176.446 176.300 -0.020 0.000 1.109 232 D CA -0.165 53.796 54.000 -0.065 0.000 0.845 232 D CB 1.885 42.700 40.800 0.026 0.000 1.160 232 D HN 0.386 nan 8.370 nan 0.000 0.534 233 V N 1.054 120.966 119.914 -0.003 0.000 3.214 233 V HA 0.351 4.472 4.120 0.001 0.000 0.330 233 V C 0.557 176.664 176.094 0.021 0.000 1.403 233 V CA -0.535 61.776 62.300 0.018 0.000 1.143 233 V CB -0.261 31.577 31.823 0.026 0.000 1.098 233 V HN 0.318 nan 8.190 nan 0.000 0.463 234 S N 1.589 117.305 115.700 0.026 0.000 2.561 234 S HA 0.080 4.551 4.470 0.001 0.000 0.294 234 S C 0.657 175.274 174.600 0.028 0.000 1.294 234 S CA 0.997 59.217 58.200 0.033 0.000 1.055 234 S CB 0.221 63.454 63.200 0.055 0.000 0.819 234 S HN 0.921 nan 8.310 nan 0.000 0.503 235 Q N 0.009 119.822 119.800 0.020 0.000 2.451 235 Q HA -0.243 4.097 4.340 0.001 0.000 0.305 235 Q C 0.163 176.158 176.000 -0.009 0.000 1.345 235 Q CA 1.007 56.813 55.803 0.006 0.000 0.854 235 Q CB -1.619 27.130 28.738 0.018 0.000 1.162 235 Q HN 0.937 nan 8.270 nan 0.000 0.440 236 T N -5.240 109.313 114.554 -0.001 0.000 2.678 236 T HA 0.668 5.019 4.350 0.001 0.000 0.260 236 T C 0.358 175.058 174.700 -0.001 0.000 0.932 236 T CA -0.079 62.021 62.100 0.001 0.000 1.043 236 T CB 1.862 70.752 68.868 0.035 0.000 1.413 236 T HN -0.005 nan 8.240 nan 0.000 0.568 237 S N 0.701 116.412 115.700 0.019 0.000 2.711 237 S HA 0.350 4.820 4.470 0.001 0.000 0.247 237 S C 0.254 174.876 174.600 0.037 0.000 1.079 237 S CA -0.489 57.727 58.200 0.025 0.000 1.050 237 S CB -0.083 63.139 63.200 0.036 0.000 0.885 237 S HN 0.882 nan 8.310 nan 0.000 0.498 238 V N 1.475 121.412 119.914 0.038 0.000 2.488 238 V HA 0.496 4.617 4.120 0.001 0.000 0.277 238 V C 0.861 176.970 176.094 0.026 0.000 1.046 238 V CA 0.117 62.440 62.300 0.039 0.000 0.986 238 V CB 0.976 32.828 31.823 0.048 0.000 0.989 238 V HN 0.420 nan 8.190 nan 0.000 0.475 239 T N 2.273 116.841 114.554 0.024 0.000 2.990 239 T HA 0.629 4.979 4.350 0.001 0.000 0.250 239 T C 0.599 175.306 174.700 0.011 0.000 1.041 239 T CA 0.476 62.585 62.100 0.016 0.000 1.010 239 T CB 0.313 69.191 68.868 0.017 0.000 1.003 239 T HN 1.548 nan 8.240 nan 0.000 0.499 240 A N 0.896 123.725 122.820 0.015 0.000 2.449 240 A HA 0.791 5.111 4.320 0.001 0.000 0.302 240 A C -1.364 176.227 177.584 0.013 0.000 1.048 240 A CA -0.864 51.178 52.037 0.009 0.000 0.708 240 A CB 1.353 20.359 19.000 0.009 0.000 1.274 240 A HN 0.363 nan 8.150 nan 0.000 0.410 241 L N 2.802 124.025 121.223 -0.002 0.000 2.346 241 L HA 0.536 4.877 4.340 0.001 0.000 0.274 241 L C -1.925 174.936 176.870 -0.015 0.000 1.007 241 L CA -1.963 52.874 54.840 -0.004 0.000 0.818 241 L CB 2.195 44.230 42.059 -0.040 0.000 1.284 241 L HN 0.592 nan 8.230 nan 0.000 0.424 242 P HA 0.019 nan 4.420 nan 0.000 0.266 242 P C 0.277 177.547 177.300 -0.051 0.000 1.195 242 P CA -0.012 63.090 63.100 0.003 0.000 0.768 242 P CB 1.303 33.049 31.700 0.077 0.000 0.838 243 S N 1.689 117.362 115.700 -0.045 0.000 2.345 243 S HA -0.083 4.387 4.470 0.001 0.000 0.219 243 S C 0.835 175.384 174.600 -0.084 0.000 1.031 243 S CA 0.827 58.988 58.200 -0.065 0.000 0.984 243 S CB -0.361 62.812 63.200 -0.046 0.000 0.874 243 S HN 0.667 nan 8.310 nan 0.000 0.451 244 K N -0.467 119.898 120.400 -0.057 0.000 2.218 244 K HA 0.498 4.819 4.320 0.001 0.000 0.276 244 K C 0.921 177.490 176.600 -0.051 0.000 1.022 244 K CA 0.294 56.547 56.287 -0.056 0.000 0.946 244 K CB 0.696 33.177 32.500 -0.032 0.000 1.000 244 K HN 0.283 nan 8.250 nan 0.000 0.468 245 G N 2.065 110.827 108.800 -0.063 0.000 2.241 245 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 245 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 245 G C 0.422 175.207 174.900 -0.192 0.000 0.998 245 G CA 0.294 45.372 45.100 -0.037 0.000 0.621 245 G HN 0.542 nan 8.290 nan 0.000 0.519 246 L N 0.449 121.511 121.223 -0.268 0.000 2.910 246 L HA 0.411 4.751 4.340 0.001 0.000 0.252 246 L C 1.502 178.231 176.870 -0.234 0.000 1.195 246 L CA 0.458 55.099 54.840 -0.332 0.000 1.003 246 L CB 0.792 42.600 42.059 -0.419 0.000 1.328 246 L HN 0.345 nan 8.230 nan 0.000 0.540 247 E N -0.457 119.599 120.200 -0.241 0.000 2.444 247 E HA -0.022 4.329 4.350 0.001 0.000 0.191 247 E C 0.839 177.284 176.600 -0.258 0.000 1.041 247 E CA 0.020 56.285 56.400 -0.226 0.000 0.883 247 E CB 0.190 29.766 29.700 -0.208 0.000 1.024 247 E HN 0.533 nan 8.360 nan 0.000 0.470 248 H N -0.402 118.608 119.070 -0.101 0.000 2.524 248 H HA 0.193 4.750 4.556 0.001 0.000 0.280 248 H C -0.038 175.230 175.328 -0.100 0.000 1.018 248 H CA -0.274 55.725 56.048 -0.082 0.000 1.165 248 H CB 0.408 30.129 29.762 -0.068 0.000 1.411 248 H HN 0.092 nan 8.280 nan 0.000 0.569 249 L N 2.530 123.725 121.223 -0.048 0.000 2.454 249 L HA 0.002 4.343 4.340 0.001 0.000 0.284 249 L C 1.606 178.443 176.870 -0.055 0.000 1.139 249 L CA 0.064 54.854 54.840 -0.084 0.000 0.911 249 L CB 0.509 42.485 42.059 -0.138 0.000 1.262 249 L HN 0.379 nan 8.230 nan 0.000 0.453 250 K N 3.291 123.668 120.400 -0.038 0.000 2.097 250 K HA -0.030 4.290 4.320 0.001 0.000 0.205 250 K C 0.454 177.032 176.600 -0.036 0.000 1.050 250 K CA 1.153 57.424 56.287 -0.027 0.000 0.938 250 K CB 0.377 32.869 32.500 -0.013 0.000 0.718 250 K HN 0.551 nan 8.250 nan 0.000 0.442 251 E N 0.028 120.195 120.200 -0.054 0.000 2.321 251 E HA 0.277 4.628 4.350 0.001 0.000 0.281 251 E C -2.209 174.343 176.600 -0.080 0.000 0.910 251 E CA -0.818 55.550 56.400 -0.053 0.000 0.770 251 E CB 1.432 31.111 29.700 -0.035 0.000 1.225 251 E HN 0.137 nan 8.360 nan 0.000 0.417 252 L N 5.359 126.540 121.223 -0.069 0.000 2.386 252 L HA 0.646 4.987 4.340 0.001 0.000 0.271 252 L C -1.751 175.091 176.870 -0.047 0.000 0.993 252 L CA -0.399 54.394 54.840 -0.078 0.000 0.819 252 L CB 1.504 43.512 42.059 -0.085 0.000 1.294 252 L HN 0.539 nan 8.230 nan 0.000 0.414 253 I N 4.808 125.352 120.570 -0.042 0.000 2.498 253 I HA 0.744 4.915 4.170 0.001 0.000 0.290 253 I C -0.355 175.758 176.117 -0.006 0.000 1.032 253 I CA -0.659 60.635 61.300 -0.010 0.000 1.073 253 I CB 2.078 40.089 38.000 0.018 0.000 1.251 253 I HN 0.783 nan 8.210 nan 0.000 0.426 254 A N 6.272 129.094 122.820 0.002 0.000 3.307 254 A HA 0.551 4.872 4.320 0.001 0.000 0.289 254 A C -0.405 177.186 177.584 0.012 0.000 1.138 254 A CA -0.607 51.434 52.037 0.006 0.000 0.860 254 A CB 0.329 19.327 19.000 -0.003 0.000 1.318 254 A HN 0.757 nan 8.150 nan 0.000 0.551 255 R N 0.900 121.412 120.500 0.021 0.000 2.674 255 R HA 0.527 4.868 4.340 0.001 0.000 0.266 255 R C -0.132 176.181 176.300 0.021 0.000 1.016 255 R CA -1.052 55.061 56.100 0.021 0.000 1.062 255 R CB 0.514 30.831 30.300 0.029 0.000 1.142 255 R HN 0.523 nan 8.270 nan 0.000 0.517 256 N N 1.106 119.816 118.700 0.017 0.000 2.699 256 N HA -0.174 4.567 4.740 0.001 0.000 0.256 256 N C -0.189 175.326 175.510 0.008 0.000 0.993 256 N CA 1.491 54.549 53.050 0.013 0.000 0.759 256 N CB -1.029 37.469 38.487 0.018 0.000 0.906 256 N HN 0.821 nan 8.380 nan 0.000 0.541 257 T N 0.000 114.558 114.554 0.006 0.000 3.816 257 T HA 0.000 4.351 4.350 0.001 0.000 0.228 257 T CA 0.000 62.101 62.100 0.002 0.000 1.349 257 T CB 0.000 68.872 68.868 0.006 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658