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 2o20_1_A DATA FIRST_RESID 62 DATA SEQUENCE RTTTVGVILP TITSTYFAAI TRGVDDIASM YKYNMILANS DNDVEKEEKV DATA SEQUENCE LETFLSKQVD GIVYMGSSLD EKIRTSLKNS RTPVVLVGTI DGDKEIPSVN DATA SEQUENCE IDYHLAAYQS TKKLIDSGNK KIAYIMGSLK DVENTERMVG YQEALLEANI DATA SEQUENCE EFDENLVFEG NYSYEQGKAL AERLLERGAT SAVVSHDTVA VGLLSAMMDK DATA SEQUENCE GVKVPEDFEI ISGANSPITQ YTYPTLTSVN QPLYDLGAVA MRLLTKLMLK DATA SEQUENCE EDVEQNQLVL DHEIFSRRST K 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 62 R HA 0.000 nan 4.340 nan 0.000 0.208 62 R C 0.000 176.293 176.300 -0.011 0.000 0.893 62 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 62 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 63 T N 1.911 116.463 114.554 -0.004 0.000 2.907 63 T HA 0.143 4.493 4.350 -0.001 0.000 0.298 63 T C 0.517 175.192 174.700 -0.041 0.000 1.017 63 T CA 0.123 62.228 62.100 0.008 0.000 1.118 63 T CB 1.259 70.148 68.868 0.035 0.000 0.948 63 T HN 0.370 nan 8.240 nan 0.000 0.531 64 T N 4.018 118.516 114.554 -0.093 0.000 2.902 64 T HA 0.228 4.578 4.350 -0.001 0.000 0.301 64 T C 0.390 174.970 174.700 -0.199 0.000 1.012 64 T CA 0.133 62.066 62.100 -0.278 0.000 1.151 64 T CB 0.150 68.563 68.868 -0.759 0.000 0.946 64 T HN 0.566 nan 8.240 nan 0.000 0.542 65 T N 3.365 117.809 114.554 -0.183 0.000 2.824 65 T HA 0.536 4.885 4.350 -0.001 0.000 0.282 65 T C -0.447 174.150 174.700 -0.172 0.000 0.993 65 T CA -0.579 61.441 62.100 -0.133 0.000 0.967 65 T CB 1.357 70.156 68.868 -0.114 0.000 0.960 65 T HN 0.322 nan 8.240 nan 0.000 0.441 66 V N 2.303 122.129 119.914 -0.147 0.000 2.495 66 V HA 0.739 4.858 4.120 -0.001 0.000 0.298 66 V C 0.616 176.545 176.094 -0.275 0.000 1.031 66 V CA -0.836 61.369 62.300 -0.159 0.000 0.871 66 V CB 1.908 33.704 31.823 -0.046 0.000 0.988 66 V HN 1.038 nan 8.190 nan 0.000 0.432 67 G N 3.327 111.858 108.800 -0.449 0.000 2.322 67 G HA2 0.571 4.531 3.960 -0.001 0.000 0.309 67 G HA3 0.571 4.531 3.960 -0.001 0.000 0.309 67 G C -0.880 173.910 174.900 -0.183 0.000 1.121 67 G CA -0.321 44.267 45.100 -0.854 0.000 0.886 67 G HN 0.557 nan 8.290 nan 0.000 0.447 68 V N 4.053 123.985 119.914 0.031 0.000 2.409 68 V HA 0.427 4.546 4.120 -0.001 0.000 0.291 68 V C -0.038 176.199 176.094 0.238 0.000 1.020 68 V CA -0.599 61.784 62.300 0.138 0.000 0.848 68 V CB 1.302 33.156 31.823 0.051 0.000 0.990 68 V HN 0.618 nan 8.190 nan 0.000 0.430 69 I N 6.680 127.346 120.570 0.161 0.000 2.378 69 I HA 0.675 4.844 4.170 -0.001 0.000 0.291 69 I C -0.433 175.555 176.117 -0.215 0.000 0.992 69 I CA -0.562 60.739 61.300 0.002 0.000 1.154 69 I CB 1.554 39.560 38.000 0.010 0.000 1.315 69 I HN 0.579 nan 8.210 nan 0.000 0.448 70 L N 3.853 124.932 121.223 -0.240 0.000 2.469 70 L HA 0.656 4.996 4.340 -0.001 0.000 0.256 70 L C -2.647 173.981 176.870 -0.404 0.000 1.006 70 L CA -1.697 52.899 54.840 -0.407 0.000 0.832 70 L CB 1.881 43.784 42.059 -0.261 0.000 1.421 70 L HN 0.098 nan 8.230 nan 0.000 0.410 71 P HA -0.054 nan 4.420 nan 0.000 0.215 71 P C 0.121 177.320 177.300 -0.169 0.000 1.157 71 P CA 1.321 64.207 63.100 -0.357 0.000 0.863 71 P CB 0.184 31.641 31.700 -0.406 0.000 0.787 72 T N -2.405 112.087 114.554 -0.104 0.000 3.291 72 T HA 0.257 4.606 4.350 -0.001 0.000 0.344 72 T C 0.661 175.402 174.700 0.068 0.000 1.293 72 T CA -0.658 61.443 62.100 0.001 0.000 1.108 72 T CB 0.343 69.230 68.868 0.031 0.000 1.231 72 T HN -0.046 nan 8.240 nan 0.000 0.474 73 I N 2.315 122.916 120.570 0.051 0.000 2.850 73 I HA 0.069 4.239 4.170 -0.001 0.000 0.266 73 I C 2.018 178.186 176.117 0.084 0.000 1.257 73 I CA 1.644 62.987 61.300 0.072 0.000 1.465 73 I CB -0.718 37.310 38.000 0.048 0.000 1.091 73 I HN 0.687 nan 8.210 nan 0.000 0.467 74 T N -1.890 112.712 114.554 0.080 0.000 3.118 74 T HA 0.033 4.383 4.350 -0.001 0.000 0.260 74 T C 1.045 175.809 174.700 0.107 0.000 1.139 74 T CA 0.340 62.487 62.100 0.079 0.000 1.085 74 T CB -0.427 68.475 68.868 0.056 0.000 0.934 74 T HN 0.367 nan 8.240 nan 0.000 0.518 75 S N 2.104 117.901 115.700 0.162 0.000 2.505 75 S HA 0.245 4.714 4.470 -0.001 0.000 0.276 75 S C 1.663 176.354 174.600 0.152 0.000 1.274 75 S CA -0.027 58.294 58.200 0.201 0.000 1.053 75 S CB 0.875 64.310 63.200 0.392 0.000 0.919 75 S HN 0.565 nan 8.310 nan 0.000 0.490 76 T N 3.328 117.944 114.554 0.105 0.000 2.915 76 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 76 T C 1.452 176.168 174.700 0.027 0.000 1.071 76 T CA 1.098 63.234 62.100 0.060 0.000 1.132 76 T CB -0.600 68.286 68.868 0.030 0.000 0.878 76 T HN 0.772 nan 8.240 nan 0.000 0.479 77 Y N 1.241 121.470 120.300 -0.119 0.000 2.092 77 Y HA 0.027 4.576 4.550 -0.001 0.000 0.282 77 Y C 1.854 177.592 175.900 -0.269 0.000 1.126 77 Y CA 1.328 59.263 58.100 -0.275 0.000 1.111 77 Y CB -0.490 37.678 38.460 -0.488 0.000 0.987 77 Y HN 0.189 nan 8.280 nan 0.000 0.489 78 F N -0.138 119.899 119.950 0.146 0.000 2.259 78 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 78 F C 2.529 178.313 175.800 -0.026 0.000 1.088 78 F CA 0.988 59.015 58.000 0.044 0.000 1.358 78 F CB -1.207 37.858 39.000 0.107 0.000 1.040 78 F HN 0.153 nan 8.300 nan 0.000 0.505 79 A N 0.097 123.006 122.820 0.148 0.000 1.933 79 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 79 A C 2.438 180.038 177.584 0.027 0.000 1.175 79 A CA 1.640 53.726 52.037 0.082 0.000 0.628 79 A CB -1.194 17.854 19.000 0.080 0.000 0.814 79 A HN 0.288 nan 8.150 nan 0.000 0.444 80 A N 0.143 122.951 122.820 -0.019 0.000 1.877 80 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 80 A C 2.112 179.662 177.584 -0.057 0.000 1.186 80 A CA 1.504 53.523 52.037 -0.029 0.000 0.620 80 A CB -0.609 18.338 19.000 -0.087 0.000 0.822 80 A HN 0.498 nan 8.150 nan 0.000 0.443 81 I N -0.409 120.080 120.570 -0.135 0.000 2.179 81 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 81 I C 2.561 178.617 176.117 -0.102 0.000 1.088 81 I CA 1.815 63.031 61.300 -0.140 0.000 1.357 81 I CB -0.868 37.050 38.000 -0.137 0.000 1.051 81 I HN 0.241 nan 8.210 nan 0.000 0.409 82 T N 0.272 114.806 114.554 -0.034 0.000 2.759 82 T HA -0.231 4.119 4.350 -0.001 0.000 0.269 82 T C 1.978 176.643 174.700 -0.059 0.000 1.042 82 T CA 1.490 63.575 62.100 -0.025 0.000 1.140 82 T CB -0.302 68.579 68.868 0.022 0.000 0.864 82 T HN 0.175 nan 8.240 nan 0.000 0.455 83 R N 1.517 121.990 120.500 -0.045 0.000 2.096 83 R HA 0.025 4.365 4.340 -0.001 0.000 0.235 83 R C 2.525 178.718 176.300 -0.178 0.000 1.127 83 R CA 1.874 57.961 56.100 -0.022 0.000 0.968 83 R CB -1.241 29.116 30.300 0.095 0.000 0.861 83 R HN 0.397 nan 8.270 nan 0.000 0.440 84 G N -0.305 108.213 108.800 -0.470 0.000 2.418 84 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 84 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 84 G C 1.456 176.067 174.900 -0.482 0.000 1.158 84 G CA 1.041 45.552 45.100 -0.982 0.000 0.771 84 G HN 0.236 nan 8.290 nan 0.000 0.545 85 V N 1.204 120.953 119.914 -0.275 0.000 2.255 85 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 85 V C 2.437 178.446 176.094 -0.143 0.000 1.051 85 V CA 2.427 64.629 62.300 -0.163 0.000 1.018 85 V CB -0.609 31.164 31.823 -0.084 0.000 0.641 85 V HN 0.452 nan 8.190 nan 0.000 0.445 86 D N -0.235 120.097 120.400 -0.113 0.000 2.117 86 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 86 D C 1.766 178.006 176.300 -0.100 0.000 0.987 86 D CA 1.345 55.298 54.000 -0.078 0.000 0.829 86 D CB -0.119 40.658 40.800 -0.039 0.000 0.961 86 D HN 0.404 nan 8.370 nan 0.000 0.460 87 D N -0.308 120.028 120.400 -0.106 0.000 2.123 87 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 87 D C 2.005 178.196 176.300 -0.182 0.000 0.992 87 D CA 0.619 54.570 54.000 -0.081 0.000 0.833 87 D CB -0.097 40.724 40.800 0.034 0.000 0.954 87 D HN 0.278 nan 8.370 nan 0.000 0.455 88 I N 0.961 121.369 120.570 -0.269 0.000 2.202 88 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 88 I C 2.474 178.204 176.117 -0.645 0.000 1.091 88 I CA 0.702 61.709 61.300 -0.488 0.000 1.368 88 I CB -1.503 36.246 38.000 -0.418 0.000 1.058 88 I HN -0.107 nan 8.210 nan 0.000 0.410 89 A N 0.483 123.093 122.820 -0.350 0.000 1.908 89 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 89 A C 2.599 180.044 177.584 -0.233 0.000 1.181 89 A CA 2.306 54.201 52.037 -0.236 0.000 0.627 89 A CB -0.870 18.116 19.000 -0.022 0.000 0.818 89 A HN 0.436 nan 8.150 nan 0.000 0.445 90 S N -1.101 114.495 115.700 -0.174 0.000 2.368 90 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 90 S C 1.960 176.479 174.600 -0.134 0.000 1.030 90 S CA 1.838 59.971 58.200 -0.112 0.000 0.999 90 S CB -0.331 62.826 63.200 -0.071 0.000 0.844 90 S HN 0.566 nan 8.310 nan 0.000 0.459 91 M N 0.589 120.056 119.600 -0.223 0.000 2.213 91 M HA -0.054 4.425 4.480 -0.001 0.000 0.263 91 M C 0.671 176.959 176.300 -0.021 0.000 1.062 91 M CA 1.527 56.734 55.300 -0.155 0.000 1.105 91 M CB -0.392 32.070 32.600 -0.230 0.000 1.385 91 M HN 0.284 nan 8.290 nan 0.000 0.417 92 Y N 0.124 120.235 120.300 -0.314 0.000 2.468 92 Y HA 0.299 4.848 4.550 -0.000 0.000 0.268 92 Y C 0.515 176.195 175.900 -0.365 0.000 1.177 92 Y CA -0.699 57.117 58.100 -0.475 0.000 1.265 92 Y CB -0.610 37.239 38.460 -1.019 0.000 1.103 92 Y HN 0.150 nan 8.280 nan 0.000 0.522 93 K N -0.426 119.939 120.400 -0.059 0.000 3.071 93 K HA -0.232 4.088 4.320 -0.001 0.000 0.265 93 K C -1.084 175.624 176.600 0.180 0.000 1.060 93 K CA 0.514 56.827 56.287 0.043 0.000 0.767 93 K CB -2.206 30.334 32.500 0.067 0.000 1.241 93 K HN 0.270 nan 8.250 nan 0.000 0.486 94 Y N 0.916 121.247 120.300 0.052 0.000 2.301 94 Y HA 0.210 4.760 4.550 -0.000 0.000 0.325 94 Y C 1.282 177.181 175.900 -0.003 0.000 1.203 94 Y CA -1.551 56.567 58.100 0.029 0.000 1.255 94 Y CB 0.499 38.981 38.460 0.037 0.000 1.232 94 Y HN 0.054 nan 8.280 nan 0.000 0.501 95 N N 2.614 121.397 118.700 0.138 0.000 2.518 95 N HA 0.293 5.032 4.740 -0.001 0.000 0.266 95 N C -0.679 174.844 175.510 0.022 0.000 1.196 95 N CA -0.226 52.855 53.050 0.052 0.000 0.947 95 N CB 0.524 39.018 38.487 0.013 0.000 1.098 95 N HN 0.295 nan 8.380 nan 0.000 0.450 96 M N 2.529 122.130 119.600 0.002 0.000 2.253 96 M HA 0.418 4.897 4.480 -0.001 0.000 0.314 96 M C -1.048 175.229 176.300 -0.039 0.000 1.019 96 M CA -0.342 54.944 55.300 -0.023 0.000 0.932 96 M CB 1.415 34.013 32.600 -0.004 0.000 1.606 96 M HN 0.424 nan 8.290 nan 0.000 0.430 97 I N 4.349 124.865 120.570 -0.090 0.000 2.355 97 I HA 0.438 4.607 4.170 -0.001 0.000 0.288 97 I C -0.614 175.515 176.117 0.019 0.000 0.999 97 I CA -0.645 60.624 61.300 -0.051 0.000 1.163 97 I CB 1.839 39.768 38.000 -0.118 0.000 1.316 97 I HN 0.557 nan 8.210 nan 0.000 0.454 98 L N 6.603 127.873 121.223 0.079 0.000 2.309 98 L HA 0.869 5.209 4.340 -0.001 0.000 0.282 98 L C -0.410 176.548 176.870 0.147 0.000 1.036 98 L CA -0.184 54.722 54.840 0.111 0.000 0.806 98 L CB 1.386 43.479 42.059 0.058 0.000 1.220 98 L HN 0.750 nan 8.230 nan 0.000 0.429 99 A N 4.331 127.242 122.820 0.152 0.000 2.374 99 A HA 0.533 4.853 4.320 -0.001 0.000 0.305 99 A C -1.321 176.257 177.584 -0.009 0.000 1.053 99 A CA -0.814 51.262 52.037 0.065 0.000 0.726 99 A CB 1.030 20.042 19.000 0.020 0.000 1.229 99 A HN 0.741 nan 8.150 nan 0.000 0.431 100 N N 1.817 120.499 118.700 -0.028 0.000 2.419 100 N HA 0.163 4.903 4.740 -0.001 0.000 0.264 100 N C 1.020 176.482 175.510 -0.079 0.000 1.031 100 N CA 0.468 53.483 53.050 -0.058 0.000 0.951 100 N CB 1.748 40.214 38.487 -0.034 0.000 1.101 100 N HN 0.754 nan 8.380 nan 0.000 0.488 101 S N 0.633 116.265 115.700 -0.113 0.000 2.478 101 S HA -0.042 4.428 4.470 -0.001 0.000 0.222 101 S C 0.376 174.922 174.600 -0.090 0.000 1.008 101 S CA 0.097 58.234 58.200 -0.105 0.000 0.928 101 S CB 0.120 63.248 63.200 -0.121 0.000 0.781 101 S HN 0.545 nan 8.310 nan 0.000 0.518 102 D N 1.882 122.225 120.400 -0.096 0.000 2.882 102 D HA -0.230 4.410 4.640 -0.001 0.000 0.229 102 D C -0.090 176.158 176.300 -0.088 0.000 1.167 102 D CA 1.143 55.096 54.000 -0.079 0.000 0.759 102 D CB -2.262 38.507 40.800 -0.052 0.000 1.088 102 D HN 0.765 nan 8.370 nan 0.000 0.425 103 N N -0.362 118.270 118.700 -0.112 0.000 2.714 103 N HA -0.214 4.525 4.740 -0.001 0.000 0.250 103 N C -0.627 174.841 175.510 -0.070 0.000 1.117 103 N CA 1.146 54.135 53.050 -0.101 0.000 0.719 103 N CB -0.313 38.096 38.487 -0.130 0.000 1.081 103 N HN 0.366 nan 8.380 nan 0.000 0.557 104 D N 0.201 120.566 120.400 -0.058 0.000 2.329 104 D HA 0.267 4.906 4.640 -0.001 0.000 0.232 104 D C 1.048 177.327 176.300 -0.035 0.000 1.088 104 D CA -0.471 53.501 54.000 -0.046 0.000 0.835 104 D CB 1.396 42.169 40.800 -0.045 0.000 1.078 104 D HN -0.085 nan 8.370 nan 0.000 0.495 105 V N 4.421 124.318 119.914 -0.029 0.000 2.407 105 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 105 V C 2.170 178.246 176.094 -0.030 0.000 1.055 105 V CA 1.576 63.863 62.300 -0.023 0.000 1.049 105 V CB -0.429 31.381 31.823 -0.023 0.000 0.662 105 V HN 0.620 nan 8.190 nan 0.000 0.455 106 E N 0.060 120.241 120.200 -0.032 0.000 2.077 106 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 106 E C 2.280 178.854 176.600 -0.042 0.000 0.989 106 E CA 1.261 57.641 56.400 -0.034 0.000 0.800 106 E CB -0.158 29.524 29.700 -0.030 0.000 0.746 106 E HN 0.514 nan 8.360 nan 0.000 0.452 107 K N 1.156 121.529 120.400 -0.045 0.000 2.057 107 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 107 K C 1.951 178.506 176.600 -0.075 0.000 1.049 107 K CA 1.326 57.579 56.287 -0.058 0.000 0.931 107 K CB 0.076 32.542 32.500 -0.056 0.000 0.714 107 K HN 0.085 nan 8.250 nan 0.000 0.440 108 E N 0.462 120.627 120.200 -0.058 0.000 2.085 108 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 108 E C 1.961 178.513 176.600 -0.080 0.000 0.994 108 E CA 1.452 57.820 56.400 -0.054 0.000 0.801 108 E CB -0.005 29.708 29.700 0.021 0.000 0.743 108 E HN 0.395 nan 8.360 nan 0.000 0.453 109 E N 0.764 120.926 120.200 -0.063 0.000 2.085 109 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 109 E C 2.086 178.639 176.600 -0.079 0.000 0.994 109 E CA 1.017 57.379 56.400 -0.064 0.000 0.801 109 E CB -0.043 29.629 29.700 -0.047 0.000 0.743 109 E HN 0.082 nan 8.360 nan 0.000 0.453 110 K N 0.750 121.102 120.400 -0.081 0.000 2.057 110 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 110 K C 2.092 178.614 176.600 -0.130 0.000 1.050 110 K CA 0.838 57.076 56.287 -0.082 0.000 0.935 110 K CB 0.072 32.533 32.500 -0.066 0.000 0.715 110 K HN -0.059 nan 8.250 nan 0.000 0.439 111 V N 1.806 121.600 119.914 -0.199 0.000 2.287 111 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 111 V C 2.289 178.062 176.094 -0.535 0.000 1.053 111 V CA 1.720 63.787 62.300 -0.389 0.000 1.027 111 V CB -0.363 31.186 31.823 -0.457 0.000 0.646 111 V HN 0.347 nan 8.190 nan 0.000 0.447 112 L N -0.450 120.563 121.223 -0.351 0.000 2.083 112 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 112 L C 2.571 179.408 176.870 -0.054 0.000 1.083 112 L CA 1.721 56.443 54.840 -0.196 0.000 0.752 112 L CB -0.663 41.348 42.059 -0.080 0.000 0.899 112 L HN 0.415 nan 8.230 nan 0.000 0.433 113 E N -0.503 119.662 120.200 -0.059 0.000 2.077 113 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 113 E C 2.090 178.702 176.600 0.021 0.000 0.989 113 E CA 1.800 58.194 56.400 -0.011 0.000 0.800 113 E CB -0.170 29.517 29.700 -0.021 0.000 0.746 113 E HN 0.434 nan 8.360 nan 0.000 0.452 114 T N 0.988 115.542 114.554 -0.000 0.000 2.708 114 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 114 T C 1.467 176.294 174.700 0.211 0.000 1.037 114 T CA 0.994 63.133 62.100 0.066 0.000 1.146 114 T CB -0.294 68.591 68.868 0.029 0.000 0.865 114 T HN 0.063 nan 8.240 nan 0.000 0.435 115 F N 0.939 120.892 119.950 0.005 0.000 2.126 115 F HA -0.004 4.523 4.527 -0.001 0.000 0.299 115 F C 2.186 177.987 175.800 0.001 0.000 1.096 115 F CA 0.093 58.096 58.000 0.005 0.000 1.255 115 F CB -1.381 37.626 39.000 0.011 0.000 0.997 115 F HN 0.083 nan 8.300 nan 0.000 0.479 116 L N 0.358 121.702 121.223 0.201 0.000 2.017 116 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 116 L C 2.720 179.632 176.870 0.070 0.000 1.073 116 L CA 2.140 57.041 54.840 0.101 0.000 0.745 116 L CB -0.989 41.111 42.059 0.069 0.000 0.894 116 L HN 0.213 nan 8.230 nan 0.000 0.432 117 S N -1.383 114.360 115.700 0.071 0.000 2.399 117 S HA -0.162 4.308 4.470 -0.001 0.000 0.231 117 S C 1.809 176.437 174.600 0.047 0.000 1.022 117 S CA 0.870 59.100 58.200 0.050 0.000 0.983 117 S CB -0.488 62.739 63.200 0.044 0.000 0.803 117 S HN 0.379 nan 8.310 nan 0.000 0.480 118 K N 1.075 121.514 120.400 0.065 0.000 2.487 118 K HA 0.165 4.484 4.320 -0.001 0.000 0.192 118 K C 0.268 176.873 176.600 0.008 0.000 1.027 118 K CA 0.222 56.532 56.287 0.038 0.000 1.054 118 K CB -0.547 31.982 32.500 0.048 0.000 0.824 118 K HN 0.677 nan 8.250 nan 0.000 0.510 119 Q N 0.334 120.143 119.800 0.015 0.000 2.463 119 Q HA -0.143 4.197 4.340 -0.001 0.000 0.299 119 Q C 0.112 176.089 176.000 -0.038 0.000 1.353 119 Q CA 0.407 56.207 55.803 -0.006 0.000 0.828 119 Q CB -2.250 26.482 28.738 -0.010 0.000 1.157 119 Q HN 0.291 nan 8.270 nan 0.000 0.436 120 V N -2.735 117.144 119.914 -0.058 0.000 2.999 120 V HA 0.017 4.137 4.120 -0.001 0.000 0.307 120 V C 1.042 177.080 176.094 -0.093 0.000 1.084 120 V CA 0.528 62.753 62.300 -0.126 0.000 1.155 120 V CB 1.163 32.834 31.823 -0.253 0.000 0.975 120 V HN 0.261 nan 8.190 nan 0.000 0.490 121 D N 2.503 122.831 120.400 -0.120 0.000 2.366 121 D HA 0.288 4.928 4.640 -0.001 0.000 0.205 121 D C 0.710 176.956 176.300 -0.089 0.000 1.022 121 D CA 1.414 55.349 54.000 -0.107 0.000 0.868 121 D CB 1.108 41.814 40.800 -0.156 0.000 0.953 121 D HN 0.970 nan 8.370 nan 0.000 0.514 122 G N 0.297 109.040 108.800 -0.094 0.000 2.632 122 G HA2 0.550 4.510 3.960 -0.001 0.000 0.292 122 G HA3 0.550 4.510 3.960 -0.001 0.000 0.292 122 G C -1.630 173.242 174.900 -0.047 0.000 1.465 122 G CA -0.640 44.429 45.100 -0.051 0.000 0.824 122 G HN -0.024 nan 8.290 nan 0.000 0.509 123 I N 0.423 121.006 120.570 0.022 0.000 2.545 123 I HA 0.461 4.631 4.170 -0.001 0.000 0.292 123 I C -0.451 175.731 176.117 0.108 0.000 1.040 123 I CA -1.193 60.155 61.300 0.079 0.000 1.068 123 I CB 2.532 40.645 38.000 0.188 0.000 1.251 123 I HN 0.197 nan 8.210 nan 0.000 0.424 124 V N 5.905 125.887 119.914 0.115 0.000 2.370 124 V HA 0.279 4.398 4.120 -0.001 0.000 0.283 124 V C -0.998 175.200 176.094 0.173 0.000 1.023 124 V CA -0.670 61.705 62.300 0.124 0.000 0.857 124 V CB 1.305 33.169 31.823 0.069 0.000 0.985 124 V HN 0.502 nan 8.190 nan 0.000 0.443 125 Y N 5.948 126.297 120.300 0.081 0.000 2.328 125 Y HA 0.747 5.297 4.550 -0.000 0.000 0.337 125 Y C -0.258 175.687 175.900 0.075 0.000 0.966 125 Y CA -0.672 57.470 58.100 0.070 0.000 1.136 125 Y CB 1.603 40.099 38.460 0.059 0.000 1.170 125 Y HN 0.609 nan 8.280 nan 0.000 0.470 126 M N 4.934 124.155 119.600 -0.631 0.000 2.535 126 M HA 0.755 5.235 4.480 -0.001 0.000 0.314 126 M C -0.316 175.474 176.300 -0.849 0.000 1.153 126 M CA -0.608 54.434 55.300 -0.429 0.000 0.924 126 M CB 2.569 35.072 32.600 -0.161 0.000 1.710 126 M HN 0.870 nan 8.290 nan 0.000 0.451 127 G N -0.221 108.379 108.800 -0.333 0.000 2.356 127 G HA2 0.270 4.230 3.960 -0.001 0.000 0.294 127 G HA3 0.270 4.230 3.960 -0.001 0.000 0.294 127 G C 0.113 175.095 174.900 0.137 0.000 1.423 127 G CA -0.091 44.870 45.100 -0.233 0.000 0.806 127 G HN 0.738 nan 8.290 nan 0.000 0.527 128 S N -0.888 114.874 115.700 0.104 0.000 2.359 128 S HA 0.167 4.636 4.470 -0.001 0.000 0.224 128 S C 1.225 175.929 174.600 0.174 0.000 1.035 128 S CA 1.993 60.288 58.200 0.158 0.000 1.018 128 S CB -0.454 62.707 63.200 -0.065 0.000 0.876 128 S HN 2.338 nan 8.310 nan 0.000 0.448 129 S N -0.447 115.346 115.700 0.155 0.000 2.567 129 S HA 0.581 5.050 4.470 -0.001 0.000 0.270 129 S C -1.338 173.354 174.600 0.153 0.000 1.152 129 S CA -1.051 57.238 58.200 0.149 0.000 0.835 129 S CB 1.157 64.409 63.200 0.088 0.000 1.115 129 S HN 0.423 nan 8.310 nan 0.000 0.459 130 L N 2.527 123.793 121.223 0.072 0.000 2.342 130 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 130 L C 0.036 176.864 176.870 -0.071 0.000 1.095 130 L CA 0.222 54.998 54.840 -0.106 0.000 0.843 130 L CB -0.127 41.818 42.059 -0.191 0.000 1.201 130 L HN 0.886 nan 8.230 nan 0.000 0.445 131 D N 2.197 122.558 120.400 -0.066 0.000 2.400 131 D HA -0.061 4.579 4.640 -0.001 0.000 0.238 131 D C 1.075 177.337 176.300 -0.063 0.000 1.157 131 D CA 0.140 54.112 54.000 -0.046 0.000 0.889 131 D CB 1.110 41.889 40.800 -0.035 0.000 1.199 131 D HN 0.659 nan 8.370 nan 0.000 0.436 132 E N 1.934 122.109 120.200 -0.042 0.000 2.118 132 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 132 E C 1.405 177.976 176.600 -0.047 0.000 0.992 132 E CA 1.570 57.945 56.400 -0.041 0.000 0.804 132 E CB 0.118 29.802 29.700 -0.027 0.000 0.741 132 E HN 0.463 nan 8.360 nan 0.000 0.458 133 K N -0.156 120.217 120.400 -0.045 0.000 2.103 133 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 133 K C 1.889 178.453 176.600 -0.061 0.000 1.048 133 K CA 1.299 57.559 56.287 -0.045 0.000 0.930 133 K CB -0.136 32.341 32.500 -0.038 0.000 0.716 133 K HN 0.203 nan 8.250 nan 0.000 0.444 134 I N 0.846 121.365 120.570 -0.086 0.000 2.353 134 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 134 I C 2.275 178.311 176.117 -0.135 0.000 1.119 134 I CA 1.142 62.367 61.300 -0.126 0.000 1.417 134 I CB -1.002 36.880 38.000 -0.196 0.000 1.078 134 I HN 0.168 nan 8.210 nan 0.000 0.421 135 R N 0.495 120.920 120.500 -0.125 0.000 2.103 135 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 135 R C 2.273 178.539 176.300 -0.058 0.000 1.142 135 R CA 2.293 58.339 56.100 -0.090 0.000 0.960 135 R CB -0.199 30.060 30.300 -0.069 0.000 0.858 135 R HN 0.329 nan 8.270 nan 0.000 0.439 136 T N -0.034 114.491 114.554 -0.049 0.000 2.857 136 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 136 T C 1.878 176.561 174.700 -0.029 0.000 1.048 136 T CA 1.512 63.592 62.100 -0.033 0.000 1.139 136 T CB -0.145 68.706 68.868 -0.028 0.000 0.874 136 T HN 0.455 nan 8.240 nan 0.000 0.455 137 S N 2.130 117.810 115.700 -0.035 0.000 2.382 137 S HA -0.033 4.437 4.470 -0.001 0.000 0.228 137 S C 2.060 176.651 174.600 -0.015 0.000 1.027 137 S CA 0.906 59.091 58.200 -0.025 0.000 0.991 137 S CB -0.813 62.368 63.200 -0.032 0.000 0.823 137 S HN 0.395 nan 8.310 nan 0.000 0.469 138 L N 1.385 122.595 121.223 -0.022 0.000 2.044 138 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 138 L C 2.802 179.669 176.870 -0.005 0.000 1.075 138 L CA 1.544 56.379 54.840 -0.009 0.000 0.747 138 L CB -0.579 41.467 42.059 -0.023 0.000 0.903 138 L HN 0.300 nan 8.230 nan 0.000 0.435 139 K N 1.263 121.656 120.400 -0.013 0.000 2.032 139 K HA -0.292 4.028 4.320 -0.001 0.000 0.218 139 K C 1.853 178.450 176.600 -0.004 0.000 1.054 139 K CA 2.519 58.801 56.287 -0.009 0.000 0.941 139 K CB -0.257 32.235 32.500 -0.013 0.000 0.720 139 K HN 0.449 nan 8.250 nan 0.000 0.449 140 N N -0.122 118.575 118.700 -0.005 0.000 2.381 140 N HA -0.145 4.595 4.740 -0.001 0.000 0.182 140 N C 1.474 176.985 175.510 0.003 0.000 1.025 140 N CA 1.798 54.847 53.050 -0.002 0.000 0.888 140 N CB -0.243 38.242 38.487 -0.004 0.000 0.965 140 N HN 0.314 nan 8.380 nan 0.000 0.438 141 S N -0.107 115.597 115.700 0.006 0.000 2.439 141 S HA 0.084 4.553 4.470 -0.001 0.000 0.224 141 S C 0.915 175.522 174.600 0.012 0.000 1.029 141 S CA 0.088 58.297 58.200 0.013 0.000 0.946 141 S CB -0.296 62.919 63.200 0.025 0.000 0.797 141 S HN 0.342 nan 8.310 nan 0.000 0.504 142 R N 0.662 121.167 120.500 0.009 0.000 3.953 142 R HA -0.108 4.231 4.340 -0.001 0.000 0.340 142 R C -0.724 175.582 176.300 0.009 0.000 1.195 142 R CA 0.988 57.092 56.100 0.008 0.000 0.929 142 R CB -2.972 27.331 30.300 0.004 0.000 1.402 142 R HN 0.467 nan 8.270 nan 0.000 0.540 143 T N 2.600 117.164 114.554 0.016 0.000 2.870 143 T HA 0.234 4.583 4.350 -0.001 0.000 0.300 143 T C -1.980 172.731 174.700 0.018 0.000 0.989 143 T CA -0.836 61.274 62.100 0.017 0.000 1.139 143 T CB 0.839 69.727 68.868 0.032 0.000 0.920 143 T HN -0.049 nan 8.240 nan 0.000 0.537 144 P HA 0.245 nan 4.420 nan 0.000 0.265 144 P C -0.895 176.425 177.300 0.032 0.000 1.193 144 P CA -0.201 62.909 63.100 0.017 0.000 0.765 144 P CB 0.478 32.182 31.700 0.008 0.000 0.823 145 V N 4.219 124.158 119.914 0.042 0.000 2.888 145 V HA 0.544 4.663 4.120 -0.001 0.000 0.309 145 V C -1.288 174.848 176.094 0.070 0.000 1.114 145 V CA -0.750 61.588 62.300 0.064 0.000 0.940 145 V CB 2.601 34.464 31.823 0.065 0.000 1.021 145 V HN 0.181 nan 8.190 nan 0.000 0.426 146 V N 6.967 126.936 119.914 0.092 0.000 2.531 146 V HA 0.516 4.636 4.120 -0.001 0.000 0.301 146 V C -0.230 175.950 176.094 0.143 0.000 1.034 146 V CA -0.642 61.717 62.300 0.098 0.000 0.865 146 V CB 1.657 33.529 31.823 0.081 0.000 0.995 146 V HN 0.794 nan 8.190 nan 0.000 0.424 147 L N 4.533 125.847 121.223 0.152 0.000 2.350 147 L HA 0.678 5.017 4.340 -0.001 0.000 0.275 147 L C -0.235 176.745 176.870 0.183 0.000 1.099 147 L CA -0.561 54.409 54.840 0.216 0.000 0.808 147 L CB 1.532 43.716 42.059 0.209 0.000 1.149 147 L HN 0.457 nan 8.230 nan 0.000 0.442 148 V N 2.631 122.666 119.914 0.202 0.000 2.483 148 V HA 0.656 4.776 4.120 -0.001 0.000 0.297 148 V C 0.622 176.865 176.094 0.248 0.000 1.027 148 V CA 0.585 62.990 62.300 0.174 0.000 0.855 148 V CB 1.203 33.093 31.823 0.112 0.000 0.995 148 V HN 0.971 nan 8.190 nan 0.000 0.424 149 G N 4.252 113.213 108.800 0.267 0.000 2.162 149 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.260 149 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.260 149 G C 0.379 175.494 174.900 0.358 0.000 0.976 149 G CA 0.712 46.036 45.100 0.374 0.000 0.655 149 G HN 1.404 nan 8.290 nan 0.000 0.533 150 T N -0.730 114.007 114.554 0.305 0.000 2.864 150 T HA 0.707 5.057 4.350 -0.001 0.000 0.299 150 T C -0.976 173.856 174.700 0.219 0.000 1.166 150 T CA -0.543 61.706 62.100 0.249 0.000 1.007 150 T CB 1.481 70.505 68.868 0.260 0.000 1.219 150 T HN 0.577 nan 8.240 nan 0.000 0.506 151 I N 2.590 123.261 120.570 0.169 0.000 2.465 151 I HA 0.346 4.516 4.170 -0.001 0.000 0.291 151 I C -0.716 175.454 176.117 0.089 0.000 1.014 151 I CA -0.969 60.413 61.300 0.137 0.000 1.093 151 I CB 2.011 40.101 38.000 0.150 0.000 1.267 151 I HN 0.612 nan 8.210 nan 0.000 0.431 152 D N 4.311 124.752 120.400 0.068 0.000 2.401 152 D HA 0.107 4.746 4.640 -0.001 0.000 0.254 152 D C 1.359 177.680 176.300 0.036 0.000 1.192 152 D CA 0.367 54.389 54.000 0.036 0.000 0.885 152 D CB 1.676 42.492 40.800 0.026 0.000 1.147 152 D HN 0.683 nan 8.370 nan 0.000 0.478 153 G N 3.610 112.425 108.800 0.025 0.000 2.503 153 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.221 153 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.221 153 G C 1.075 175.987 174.900 0.019 0.000 1.131 153 G CA 0.583 45.696 45.100 0.022 0.000 0.756 153 G HN 0.605 nan 8.290 nan 0.000 0.572 154 D N 0.612 121.020 120.400 0.014 0.000 2.347 154 D HA 0.023 4.662 4.640 -0.001 0.000 0.215 154 D C 0.767 177.077 176.300 0.016 0.000 0.976 154 D CA 0.454 54.461 54.000 0.012 0.000 0.884 154 D CB 0.115 40.918 40.800 0.005 0.000 0.915 154 D HN 0.144 nan 8.370 nan 0.000 0.526 155 K N 0.278 120.693 120.400 0.023 0.000 3.129 155 K HA -0.206 4.114 4.320 -0.001 0.000 0.273 155 K C 0.516 177.130 176.600 0.024 0.000 1.123 155 K CA 0.600 56.904 56.287 0.029 0.000 0.800 155 K CB -2.075 30.442 32.500 0.027 0.000 1.238 155 K HN 0.467 nan 8.250 nan 0.000 0.492 156 E N -0.244 119.968 120.200 0.020 0.000 2.290 156 E HA 0.178 4.528 4.350 -0.001 0.000 0.199 156 E C 0.757 177.369 176.600 0.019 0.000 0.912 156 E CA -0.130 56.280 56.400 0.016 0.000 0.924 156 E CB 0.337 30.043 29.700 0.010 0.000 0.901 156 E HN 0.275 nan 8.360 nan 0.000 0.487 157 I N 4.142 124.724 120.570 0.020 0.000 2.471 157 I HA 0.102 4.271 4.170 -0.001 0.000 0.286 157 I C -2.255 173.885 176.117 0.039 0.000 1.079 157 I CA -2.187 59.128 61.300 0.024 0.000 1.398 157 I CB 0.267 38.276 38.000 0.015 0.000 1.403 157 I HN -0.245 nan 8.210 nan 0.000 0.530 158 P HA -0.002 nan 4.420 nan 0.000 0.266 158 P C -0.714 176.626 177.300 0.067 0.000 1.193 158 P CA 0.145 63.275 63.100 0.050 0.000 0.770 158 P CB 0.575 32.304 31.700 0.047 0.000 0.836 159 S N 0.603 116.345 115.700 0.071 0.000 2.570 159 S HA 0.663 5.132 4.470 -0.001 0.000 0.270 159 S C -1.307 173.341 174.600 0.079 0.000 1.149 159 S CA -0.760 57.494 58.200 0.091 0.000 0.837 159 S CB 1.081 64.346 63.200 0.108 0.000 1.124 159 S HN 0.079 nan 8.310 nan 0.000 0.465 160 V N 2.544 122.511 119.914 0.089 0.000 2.483 160 V HA 0.674 4.793 4.120 -0.001 0.000 0.297 160 V C -0.672 175.470 176.094 0.081 0.000 1.027 160 V CA -0.539 61.800 62.300 0.067 0.000 0.855 160 V CB 1.242 33.094 31.823 0.049 0.000 0.995 160 V HN 0.966 nan 8.190 nan 0.000 0.424 161 N N 2.472 121.197 118.700 0.042 0.000 2.825 161 N HA 0.587 5.327 4.740 -0.001 0.000 0.253 161 N C -0.715 174.711 175.510 -0.140 0.000 1.426 161 N CA -0.631 52.413 53.050 -0.010 0.000 0.851 161 N CB 2.947 41.454 38.487 0.033 0.000 1.470 161 N HN 0.710 nan 8.380 nan 0.000 0.517 162 I N -1.798 118.575 120.570 -0.329 0.000 3.156 162 I HA 0.344 4.514 4.170 -0.001 0.000 0.306 162 I C 0.357 176.167 176.117 -0.511 0.000 1.048 162 I CA -0.273 60.823 61.300 -0.341 0.000 1.207 162 I CB 0.447 38.277 38.000 -0.283 0.000 1.456 162 I HN 0.248 nan 8.210 nan 0.000 0.616 163 D N 1.326 121.585 120.400 -0.235 0.000 2.402 163 D HA 0.122 4.762 4.640 -0.001 0.000 0.235 163 D C 0.442 176.660 176.300 -0.137 0.000 1.226 163 D CA 0.048 53.974 54.000 -0.123 0.000 0.918 163 D CB 0.154 40.989 40.800 0.059 0.000 1.043 163 D HN 0.531 nan 8.370 nan 0.000 0.506 164 Y N 1.983 122.315 120.300 0.052 0.000 2.242 164 Y HA -0.169 4.381 4.550 -0.001 0.000 0.291 164 Y C 2.411 178.364 175.900 0.089 0.000 1.137 164 Y CA 0.967 59.083 58.100 0.028 0.000 1.181 164 Y CB -0.552 37.923 38.460 0.025 0.000 0.989 164 Y HN 0.613 nan 8.280 nan 0.000 0.527 165 H N 0.298 119.471 119.070 0.172 0.000 2.289 165 H HA -0.191 4.364 4.556 -0.001 0.000 0.296 165 H C 2.223 177.649 175.328 0.162 0.000 1.091 165 H CA 2.049 58.176 56.048 0.132 0.000 1.274 165 H CB -0.543 29.272 29.762 0.088 0.000 1.364 165 H HN 0.354 nan 8.280 nan 0.000 0.490 166 L N 1.044 122.518 121.223 0.418 0.000 2.046 166 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 166 L C 2.731 179.826 176.870 0.374 0.000 1.077 166 L CA 2.166 57.243 54.840 0.395 0.000 0.747 166 L CB -1.283 40.968 42.059 0.320 0.000 0.896 166 L HN 0.342 nan 8.230 nan 0.000 0.432 167 A N -0.597 122.319 122.820 0.161 0.000 1.902 167 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 167 A C 2.446 180.131 177.584 0.168 0.000 1.181 167 A CA 1.801 53.846 52.037 0.013 0.000 0.623 167 A CB -1.131 17.658 19.000 -0.352 0.000 0.818 167 A HN 0.568 nan 8.150 nan 0.000 0.443 168 A N -1.393 121.561 122.820 0.224 0.000 1.902 168 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 168 A C 2.134 179.898 177.584 0.300 0.000 1.181 168 A CA 1.651 53.877 52.037 0.315 0.000 0.623 168 A CB -0.854 18.280 19.000 0.224 0.000 0.818 168 A HN 0.753 nan 8.150 nan 0.000 0.443 169 Y N 0.587 120.984 120.300 0.161 0.000 2.097 169 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 169 Y C 2.519 178.507 175.900 0.146 0.000 1.152 169 Y CA 2.479 60.666 58.100 0.144 0.000 1.136 169 Y CB -0.557 37.999 38.460 0.161 0.000 0.975 169 Y HN 0.426 nan 8.280 nan 0.000 0.498 170 Q N -0.473 119.413 119.800 0.143 0.000 2.124 170 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 170 Q C 2.413 178.405 176.000 -0.013 0.000 0.977 170 Q CA 1.933 57.761 55.803 0.041 0.000 0.850 170 Q CB -0.197 28.678 28.738 0.229 0.000 0.901 170 Q HN 0.439 nan 8.270 nan 0.000 0.429 171 S N 0.088 115.817 115.700 0.048 0.000 2.355 171 S HA -0.119 4.350 4.470 -0.001 0.000 0.222 171 S C 2.066 176.656 174.600 -0.017 0.000 1.031 171 S CA 1.574 59.785 58.200 0.019 0.000 0.993 171 S CB -0.356 62.859 63.200 0.025 0.000 0.859 171 S HN 0.410 nan 8.310 nan 0.000 0.453 172 T N 1.879 116.445 114.554 0.019 0.000 2.746 172 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 172 T C 1.801 176.450 174.700 -0.085 0.000 1.039 172 T CA 1.238 63.358 62.100 0.032 0.000 1.142 172 T CB -0.179 68.790 68.868 0.169 0.000 0.866 172 T HN 0.373 nan 8.240 nan 0.000 0.444 173 K N 1.173 121.444 120.400 -0.215 0.000 2.147 173 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 173 K C 2.336 178.858 176.600 -0.130 0.000 1.049 173 K CA 1.185 57.326 56.287 -0.243 0.000 0.936 173 K CB -0.061 32.172 32.500 -0.445 0.000 0.722 173 K HN 0.213 nan 8.250 nan 0.000 0.446 174 K N 0.728 121.070 120.400 -0.097 0.000 2.057 174 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 174 K C 2.001 178.566 176.600 -0.059 0.000 1.049 174 K CA 1.265 57.517 56.287 -0.058 0.000 0.931 174 K CB -0.040 32.439 32.500 -0.035 0.000 0.714 174 K HN 0.138 nan 8.250 nan 0.000 0.440 175 L N 0.672 121.855 121.223 -0.066 0.000 2.093 175 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 175 L C 2.377 179.208 176.870 -0.065 0.000 1.085 175 L CA 0.884 55.680 54.840 -0.073 0.000 0.755 175 L CB -0.362 41.647 42.059 -0.083 0.000 0.904 175 L HN 0.203 nan 8.230 nan 0.000 0.435 176 I N 0.179 120.713 120.570 -0.061 0.000 2.163 176 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 176 I C 1.931 178.020 176.117 -0.046 0.000 1.085 176 I CA 1.392 62.659 61.300 -0.054 0.000 1.347 176 I CB -0.382 37.581 38.000 -0.061 0.000 1.044 176 I HN 0.266 nan 8.210 nan 0.000 0.408 177 D N 0.133 120.504 120.400 -0.048 0.000 2.264 177 D HA -0.094 4.546 4.640 -0.001 0.000 0.208 177 D C 2.061 178.342 176.300 -0.032 0.000 0.966 177 D CA 1.296 55.275 54.000 -0.036 0.000 0.864 177 D CB -0.082 40.698 40.800 -0.034 0.000 0.933 177 D HN 0.351 nan 8.370 nan 0.000 0.499 178 S N -1.461 114.215 115.700 -0.039 0.000 2.634 178 S HA 0.385 4.854 4.470 -0.001 0.000 0.221 178 S C 1.537 176.114 174.600 -0.038 0.000 0.952 178 S CA 0.321 58.499 58.200 -0.037 0.000 0.930 178 S CB 0.571 63.745 63.200 -0.044 0.000 0.780 178 S HN 0.246 nan 8.310 nan 0.000 0.498 179 G N 1.287 110.064 108.800 -0.037 0.000 2.184 179 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.206 179 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.206 179 G C -0.265 174.612 174.900 -0.038 0.000 0.995 179 G CA -0.504 44.576 45.100 -0.032 0.000 0.651 179 G HN 0.499 nan 8.290 nan 0.000 0.511 180 N N 0.747 119.416 118.700 -0.051 0.000 2.497 180 N HA 0.340 5.080 4.740 -0.001 0.000 0.271 180 N C 0.735 176.222 175.510 -0.039 0.000 1.142 180 N CA 0.111 53.126 53.050 -0.058 0.000 0.965 180 N CB 1.210 39.643 38.487 -0.090 0.000 1.077 180 N HN 0.119 nan 8.380 nan 0.000 0.462 181 K N 1.372 121.755 120.400 -0.029 0.000 2.399 181 K HA 0.151 4.470 4.320 -0.001 0.000 0.196 181 K C -0.012 176.584 176.600 -0.006 0.000 1.117 181 K CA 0.609 56.886 56.287 -0.017 0.000 0.965 181 K CB 0.763 33.256 32.500 -0.012 0.000 0.983 181 K HN 0.384 nan 8.250 nan 0.000 0.531 182 K N 1.481 121.880 120.400 -0.001 0.000 2.464 182 K HA 0.432 4.751 4.320 -0.001 0.000 0.252 182 K C -0.752 175.867 176.600 0.032 0.000 1.000 182 K CA -0.194 56.107 56.287 0.025 0.000 0.951 182 K CB 1.152 33.672 32.500 0.034 0.000 1.183 182 K HN -0.087 nan 8.250 nan 0.000 0.445 183 I N 2.608 123.228 120.570 0.082 0.000 2.382 183 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 183 I C 0.039 176.296 176.117 0.234 0.000 1.002 183 I CA -0.679 60.688 61.300 0.111 0.000 1.135 183 I CB 1.808 39.891 38.000 0.139 0.000 1.288 183 I HN 0.529 nan 8.210 nan 0.000 0.448 184 A N 6.130 129.048 122.820 0.162 0.000 2.340 184 A HA 0.457 4.777 4.320 -0.001 0.000 0.268 184 A C -1.289 176.329 177.584 0.056 0.000 1.100 184 A CA -0.045 52.121 52.037 0.214 0.000 0.803 184 A CB 0.347 19.523 19.000 0.293 0.000 1.043 184 A HN 0.692 nan 8.150 nan 0.000 0.488 185 Y N 1.469 121.701 120.300 -0.115 0.000 2.326 185 Y HA 0.548 5.098 4.550 -0.000 0.000 0.331 185 Y C -0.558 175.317 175.900 -0.040 0.000 0.962 185 Y CA -0.477 57.471 58.100 -0.253 0.000 1.167 185 Y CB 1.336 39.344 38.460 -0.752 0.000 1.148 185 Y HN 0.540 nan 8.280 nan 0.000 0.463 186 I N 7.822 128.487 120.570 0.158 0.000 2.321 186 I HA 0.413 4.583 4.170 -0.001 0.000 0.291 186 I C -0.282 175.942 176.117 0.179 0.000 0.998 186 I CA -0.354 61.047 61.300 0.169 0.000 1.227 186 I CB 0.910 38.930 38.000 0.033 0.000 1.368 186 I HN 0.621 nan 8.210 nan 0.000 0.466 187 M N 4.119 123.792 119.600 0.122 0.000 2.704 187 M HA 0.795 5.274 4.480 -0.001 0.000 0.284 187 M C 0.075 176.303 176.300 -0.119 0.000 1.275 187 M CA -0.768 54.562 55.300 0.049 0.000 0.811 187 M CB 1.415 34.026 32.600 0.018 0.000 1.741 187 M HN 0.403 nan 8.290 nan 0.000 0.458 188 G N 0.216 108.901 108.800 -0.191 0.000 2.485 188 G HA2 0.301 4.261 3.960 -0.001 0.000 0.260 188 G HA3 0.301 4.261 3.960 -0.001 0.000 0.260 188 G C -0.628 174.216 174.900 -0.093 0.000 1.459 188 G CA -0.472 44.368 45.100 -0.432 0.000 1.060 188 G HN 0.821 nan 8.290 nan 0.000 0.546 189 S N -1.044 114.720 115.700 0.107 0.000 2.525 189 S HA 0.029 4.499 4.470 -0.001 0.000 0.285 189 S C 1.298 175.923 174.600 0.043 0.000 1.283 189 S CA -0.729 57.537 58.200 0.110 0.000 1.072 189 S CB 0.410 63.710 63.200 0.167 0.000 0.867 189 S HN 0.369 nan 8.310 nan 0.000 0.492 190 L N 5.342 126.575 121.223 0.017 0.000 2.622 190 L HA 0.175 4.514 4.340 -0.001 0.000 0.233 190 L C 1.925 178.797 176.870 0.004 0.000 1.156 190 L CA 1.410 56.246 54.840 -0.005 0.000 0.866 190 L CB -0.762 41.291 42.059 -0.010 0.000 0.980 190 L HN 0.708 nan 8.230 nan 0.000 0.448 191 K N -0.735 119.677 120.400 0.021 0.000 2.366 191 K HA -0.009 4.311 4.320 -0.001 0.000 0.198 191 K C -0.127 176.485 176.600 0.019 0.000 1.044 191 K CA 0.179 56.477 56.287 0.019 0.000 0.973 191 K CB 0.133 32.648 32.500 0.025 0.000 0.767 191 K HN 0.282 nan 8.250 nan 0.000 0.475 192 D N 0.483 120.897 120.400 0.023 0.000 2.225 192 D HA 0.018 4.658 4.640 -0.001 0.000 0.248 192 D C 1.265 177.558 176.300 -0.013 0.000 1.096 192 D CA -0.233 53.778 54.000 0.017 0.000 0.863 192 D CB 1.974 42.797 40.800 0.038 0.000 1.156 192 D HN -0.311 nan 8.370 nan 0.000 0.450 193 V N 2.671 122.584 119.914 -0.002 0.000 2.324 193 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 193 V C 2.382 178.456 176.094 -0.034 0.000 1.060 193 V CA 2.334 64.636 62.300 0.003 0.000 1.042 193 V CB -0.718 31.130 31.823 0.041 0.000 0.650 193 V HN 0.703 nan 8.190 nan 0.000 0.450 194 E N 0.677 120.799 120.200 -0.130 0.000 2.097 194 E HA -0.287 4.063 4.350 -0.001 0.000 0.196 194 E C 1.803 178.227 176.600 -0.295 0.000 1.000 194 E CA 1.945 58.096 56.400 -0.415 0.000 0.804 194 E CB -0.442 28.701 29.700 -0.928 0.000 0.740 194 E HN 0.633 nan 8.360 nan 0.000 0.454 195 N N 0.263 118.850 118.700 -0.187 0.000 2.290 195 N HA -0.042 4.698 4.740 -0.001 0.000 0.179 195 N C 1.797 177.226 175.510 -0.134 0.000 1.016 195 N CA 1.607 54.562 53.050 -0.158 0.000 0.871 195 N CB -0.341 38.080 38.487 -0.110 0.000 0.987 195 N HN 0.242 nan 8.380 nan 0.000 0.431 196 T N 1.874 116.380 114.554 -0.081 0.000 2.788 196 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 196 T C 1.595 176.263 174.700 -0.053 0.000 1.044 196 T CA 1.006 63.070 62.100 -0.061 0.000 1.139 196 T CB -0.017 68.836 68.868 -0.026 0.000 0.867 196 T HN 0.205 nan 8.240 nan 0.000 0.454 197 E N 1.251 121.443 120.200 -0.013 0.000 2.077 197 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 197 E C 2.452 179.030 176.600 -0.036 0.000 0.989 197 E CA 0.940 57.372 56.400 0.054 0.000 0.800 197 E CB -0.209 29.594 29.700 0.172 0.000 0.746 197 E HN 0.481 nan 8.360 nan 0.000 0.452 198 R N 0.065 120.504 120.500 -0.102 0.000 2.081 198 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 198 R C 2.404 178.496 176.300 -0.346 0.000 1.131 198 R CA 1.592 57.550 56.100 -0.236 0.000 0.960 198 R CB -0.343 29.728 30.300 -0.381 0.000 0.856 198 R HN 0.091 nan 8.270 nan 0.000 0.436 199 M N 0.574 119.995 119.600 -0.298 0.000 2.108 199 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 199 M C 1.907 178.127 176.300 -0.134 0.000 1.066 199 M CA 1.629 56.810 55.300 -0.197 0.000 1.107 199 M CB -0.054 32.458 32.600 -0.148 0.000 1.356 199 M HN -0.055 nan 8.290 nan 0.000 0.406 200 V N 0.007 119.814 119.914 -0.179 0.000 2.295 200 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 200 V C 2.514 178.394 176.094 -0.357 0.000 1.049 200 V CA 1.996 64.166 62.300 -0.217 0.000 1.024 200 V CB -2.038 29.708 31.823 -0.130 0.000 0.648 200 V HN 0.681 nan 8.190 nan 0.000 0.447 201 G N -1.203 107.252 108.800 -0.575 0.000 2.459 201 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.217 201 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.217 201 G C 1.541 176.478 174.900 0.061 0.000 1.183 201 G CA 1.344 46.219 45.100 -0.374 0.000 0.776 201 G HN 0.535 nan 8.290 nan 0.000 0.552 202 Y N 1.421 121.690 120.300 -0.052 0.000 2.081 202 Y HA -0.265 4.285 4.550 -0.001 0.000 0.280 202 Y C 3.086 179.021 175.900 0.059 0.000 1.163 202 Y CA 2.528 60.666 58.100 0.064 0.000 1.135 202 Y CB -0.553 37.937 38.460 0.049 0.000 0.970 202 Y HN 0.337 nan 8.280 nan 0.000 0.498 203 Q N -0.238 119.532 119.800 -0.050 0.000 2.096 203 Q HA -0.271 4.069 4.340 -0.001 0.000 0.204 203 Q C 2.331 178.283 176.000 -0.081 0.000 0.982 203 Q CA 1.913 57.615 55.803 -0.169 0.000 0.850 203 Q CB -0.336 28.254 28.738 -0.246 0.000 0.901 203 Q HN 0.697 nan 8.270 nan 0.000 0.422 204 E N 0.462 120.660 120.200 -0.003 0.000 2.077 204 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 204 E C 1.918 178.630 176.600 0.186 0.000 0.989 204 E CA 1.051 57.507 56.400 0.094 0.000 0.800 204 E CB -0.084 29.695 29.700 0.132 0.000 0.746 204 E HN 0.337 nan 8.360 nan 0.000 0.452 205 A N 1.377 124.328 122.820 0.218 0.000 1.877 205 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 205 A C 2.282 179.857 177.584 -0.015 0.000 1.186 205 A CA 1.306 53.392 52.037 0.082 0.000 0.620 205 A CB -0.717 18.220 19.000 -0.104 0.000 0.822 205 A HN 0.324 nan 8.150 nan 0.000 0.443 206 L N -1.185 119.980 121.223 -0.096 0.000 2.017 206 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 206 L C 2.597 179.443 176.870 -0.038 0.000 1.073 206 L CA 1.334 56.108 54.840 -0.111 0.000 0.745 206 L CB -0.659 41.279 42.059 -0.201 0.000 0.894 206 L HN 0.446 nan 8.230 nan 0.000 0.432 207 L N 0.405 121.617 121.223 -0.019 0.000 2.042 207 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 207 L C 2.546 179.429 176.870 0.022 0.000 1.076 207 L CA 1.926 56.768 54.840 0.005 0.000 0.749 207 L CB -0.615 41.446 42.059 0.004 0.000 0.893 207 L HN 0.314 nan 8.230 nan 0.000 0.432 208 E N -0.721 119.508 120.200 0.048 0.000 2.153 208 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 208 E C 1.703 178.325 176.600 0.037 0.000 0.988 208 E CA 0.998 57.436 56.400 0.063 0.000 0.811 208 E CB -0.115 29.663 29.700 0.130 0.000 0.746 208 E HN 0.576 nan 8.360 nan 0.000 0.466 209 A N 0.450 123.281 122.820 0.018 0.000 2.275 209 A HA 0.089 4.409 4.320 -0.001 0.000 0.212 209 A C 0.322 177.906 177.584 -0.001 0.000 1.201 209 A CA 0.461 52.500 52.037 0.002 0.000 0.843 209 A CB -0.469 18.522 19.000 -0.015 0.000 0.873 209 A HN 0.522 nan 8.150 nan 0.000 0.492 210 N N -1.170 117.531 118.700 0.003 0.000 2.725 210 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 210 N C -0.648 174.861 175.510 -0.002 0.000 1.103 210 N CA 0.707 53.759 53.050 0.003 0.000 0.707 210 N CB -1.345 37.145 38.487 0.004 0.000 1.043 210 N HN 0.596 nan 8.380 nan 0.000 0.553 211 I N 1.137 121.701 120.570 -0.009 0.000 2.331 211 I HA 0.113 4.282 4.170 -0.001 0.000 0.292 211 I C 0.640 176.756 176.117 -0.002 0.000 0.998 211 I CA -0.498 60.794 61.300 -0.013 0.000 1.267 211 I CB 0.913 38.895 38.000 -0.031 0.000 1.386 211 I HN 0.073 nan 8.210 nan 0.000 0.476 212 E N 5.388 125.592 120.200 0.007 0.000 2.376 212 E HA 0.036 4.385 4.350 -0.001 0.000 0.266 212 E C -0.573 176.056 176.600 0.048 0.000 1.009 212 E CA -0.291 56.128 56.400 0.032 0.000 0.902 212 E CB 0.661 30.372 29.700 0.018 0.000 0.972 212 E HN 0.321 nan 8.360 nan 0.000 0.439 213 F N 3.340 123.259 119.950 -0.052 0.000 2.538 213 F HA 0.047 4.574 4.527 -0.001 0.000 0.371 213 F C 0.002 175.799 175.800 -0.006 0.000 1.087 213 F CA 0.041 58.014 58.000 -0.046 0.000 1.250 213 F CB 0.537 39.514 39.000 -0.038 0.000 1.110 213 F HN 0.286 nan 8.300 nan 0.000 0.570 214 D N 5.063 124.966 120.400 -0.829 0.000 2.542 214 D HA 0.111 4.751 4.640 -0.001 0.000 0.252 214 D C 0.646 176.368 176.300 -0.963 0.000 1.222 214 D CA -0.354 53.236 54.000 -0.684 0.000 0.895 214 D CB 1.066 41.691 40.800 -0.292 0.000 1.207 214 D HN 0.752 nan 8.370 nan 0.000 0.558 215 E N 2.414 122.112 120.200 -0.836 0.000 2.267 215 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 215 E C 0.375 176.768 176.600 -0.345 0.000 0.998 215 E CA 1.007 57.123 56.400 -0.474 0.000 0.830 215 E CB -0.289 29.331 29.700 -0.133 0.000 0.751 215 E HN 0.444 nan 8.360 nan 0.000 0.491 216 N N 0.320 118.828 118.700 -0.320 0.000 2.550 216 N HA 0.033 4.772 4.740 -0.001 0.000 0.186 216 N C 1.058 176.318 175.510 -0.418 0.000 1.110 216 N CA 0.288 53.149 53.050 -0.315 0.000 0.912 216 N CB 0.101 38.480 38.487 -0.179 0.000 0.968 216 N HN 0.188 nan 8.380 nan 0.000 0.448 217 L N 0.525 121.558 121.223 -0.316 0.000 2.628 217 L HA 0.213 4.553 4.340 -0.001 0.000 0.229 217 L C -0.370 176.385 176.870 -0.192 0.000 1.137 217 L CA -0.078 54.673 54.840 -0.149 0.000 0.909 217 L CB 0.574 42.675 42.059 0.069 0.000 1.137 217 L HN -0.056 nan 8.230 nan 0.000 0.470 218 V N 0.235 119.916 119.914 -0.389 0.000 2.370 218 V HA 0.297 4.416 4.120 -0.001 0.000 0.283 218 V C -0.600 175.218 176.094 -0.460 0.000 1.023 218 V CA -0.275 61.881 62.300 -0.240 0.000 0.857 218 V CB 1.251 33.035 31.823 -0.065 0.000 0.985 218 V HN 0.000 nan 8.190 nan 0.000 0.443 219 F N 3.529 123.475 119.950 -0.006 0.000 2.366 219 F HA 0.466 4.993 4.527 -0.000 0.000 0.366 219 F C 0.456 176.241 175.800 -0.025 0.000 1.096 219 F CA -0.536 57.456 58.000 -0.014 0.000 1.060 219 F CB 1.212 40.201 39.000 -0.018 0.000 1.282 219 F HN 0.584 nan 8.300 nan 0.000 0.450 220 E N 1.769 122.018 120.200 0.080 0.000 2.250 220 E HA 0.603 4.952 4.350 -0.001 0.000 0.269 220 E C 0.832 177.447 176.600 0.024 0.000 1.018 220 E CA -0.411 56.005 56.400 0.027 0.000 0.873 220 E CB 1.641 31.343 29.700 0.005 0.000 1.134 220 E HN 0.797 nan 8.360 nan 0.000 0.403 221 G N 2.456 111.244 108.800 -0.020 0.000 2.149 221 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.235 221 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.235 221 G C -0.692 174.183 174.900 -0.042 0.000 1.018 221 G CA -0.010 45.112 45.100 0.037 0.000 0.728 221 G HN 0.557 nan 8.290 nan 0.000 0.508 222 N N -0.371 118.159 118.700 -0.284 0.000 2.424 222 N HA 0.599 5.339 4.740 -0.001 0.000 0.271 222 N C 0.055 175.166 175.510 -0.666 0.000 0.985 222 N CA -0.285 52.600 53.050 -0.275 0.000 0.921 222 N CB 1.282 39.683 38.487 -0.145 0.000 1.149 222 N HN 0.237 nan 8.380 nan 0.000 0.492 223 Y N -0.691 119.477 120.300 -0.221 0.000 2.494 223 Y HA 0.075 4.625 4.550 -0.001 0.000 0.271 223 Y C 1.197 176.994 175.900 -0.172 0.000 1.113 223 Y CA -0.276 57.599 58.100 -0.374 0.000 1.240 223 Y CB 0.531 38.818 38.460 -0.288 0.000 1.268 223 Y HN 0.401 nan 8.280 nan 0.000 0.510 224 S N -1.163 114.574 115.700 0.061 0.000 2.638 224 S HA 0.158 4.627 4.470 -0.001 0.000 0.298 224 S C 0.635 175.298 174.600 0.104 0.000 1.111 224 S CA -0.645 57.613 58.200 0.096 0.000 1.027 224 S CB 1.235 64.496 63.200 0.102 0.000 1.064 224 S HN 0.317 nan 8.310 nan 0.000 0.525 225 Y N 2.076 122.381 120.300 0.008 0.000 2.062 225 Y HA -0.266 4.284 4.550 -0.001 0.000 0.276 225 Y C 2.012 177.906 175.900 -0.010 0.000 1.189 225 Y CA 2.700 60.801 58.100 0.001 0.000 1.130 225 Y CB -0.577 37.891 38.460 0.014 0.000 0.959 225 Y HN 0.858 nan 8.280 nan 0.000 0.499 226 E N 0.083 120.340 120.200 0.094 0.000 2.077 226 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 226 E C 2.230 178.784 176.600 -0.076 0.000 0.989 226 E CA 1.823 58.212 56.400 -0.018 0.000 0.800 226 E CB -0.328 29.412 29.700 0.067 0.000 0.746 226 E HN 0.641 nan 8.360 nan 0.000 0.452 227 Q N -0.342 119.434 119.800 -0.039 0.000 2.084 227 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 227 Q C 2.344 178.278 176.000 -0.111 0.000 0.978 227 Q CA 1.292 57.061 55.803 -0.056 0.000 0.844 227 Q CB -0.335 28.387 28.738 -0.025 0.000 0.898 227 Q HN 0.432 nan 8.270 nan 0.000 0.426 228 G N 1.318 110.039 108.800 -0.132 0.000 2.446 228 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 228 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 228 G C 1.299 176.062 174.900 -0.228 0.000 1.168 228 G CA 0.722 45.718 45.100 -0.173 0.000 0.771 228 G HN 0.186 nan 8.290 nan 0.000 0.551 229 K N 0.451 120.679 120.400 -0.287 0.000 2.063 229 K HA -0.032 4.288 4.320 -0.001 0.000 0.208 229 K C 2.875 179.352 176.600 -0.204 0.000 1.048 229 K CA 1.111 57.229 56.287 -0.282 0.000 0.928 229 K CB -0.234 32.062 32.500 -0.341 0.000 0.713 229 K HN 0.284 nan 8.250 nan 0.000 0.442 230 A N 0.863 123.583 122.820 -0.166 0.000 2.066 230 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 230 A C 1.944 179.435 177.584 -0.155 0.000 1.157 230 A CA 0.939 52.898 52.037 -0.131 0.000 0.670 230 A CB -0.331 18.616 19.000 -0.089 0.000 0.804 230 A HN 0.168 nan 8.150 nan 0.000 0.453 231 L N -1.165 119.937 121.223 -0.203 0.000 2.240 231 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 231 L C 2.979 179.659 176.870 -0.316 0.000 1.106 231 L CA 0.591 55.256 54.840 -0.291 0.000 0.793 231 L CB -0.422 41.421 42.059 -0.360 0.000 0.927 231 L HN 0.424 nan 8.230 nan 0.000 0.446 232 A N 0.393 123.046 122.820 -0.278 0.000 1.884 232 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 232 A C 2.198 179.630 177.584 -0.254 0.000 1.197 232 A CA 2.285 54.137 52.037 -0.308 0.000 0.637 232 A CB -0.499 18.328 19.000 -0.289 0.000 0.827 232 A HN 0.369 nan 8.150 nan 0.000 0.450 233 E N -0.171 119.918 120.200 -0.185 0.000 2.150 233 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 233 E C 2.142 178.679 176.600 -0.104 0.000 0.985 233 E CA 1.260 57.582 56.400 -0.130 0.000 0.814 233 E CB -0.212 29.432 29.700 -0.094 0.000 0.752 233 E HN 0.632 nan 8.360 nan 0.000 0.466 234 R N -0.550 119.876 120.500 -0.123 0.000 2.081 234 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 234 R C 2.213 178.483 176.300 -0.050 0.000 1.131 234 R CA 1.260 57.319 56.100 -0.069 0.000 0.960 234 R CB -0.388 29.868 30.300 -0.074 0.000 0.856 234 R HN 0.151 nan 8.270 nan 0.000 0.436 235 L N 0.600 121.720 121.223 -0.172 0.000 2.046 235 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 235 L C 2.202 179.090 176.870 0.031 0.000 1.077 235 L CA 1.578 56.380 54.840 -0.065 0.000 0.747 235 L CB -0.487 41.494 42.059 -0.130 0.000 0.896 235 L HN 0.151 nan 8.230 nan 0.000 0.432 236 L N -0.512 120.684 121.223 -0.044 0.000 2.046 236 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 236 L C 2.571 179.451 176.870 0.017 0.000 1.077 236 L CA 1.589 56.422 54.840 -0.013 0.000 0.747 236 L CB -0.788 41.227 42.059 -0.073 0.000 0.896 236 L HN 0.458 nan 8.230 nan 0.000 0.432 237 E N 0.028 120.232 120.200 0.007 0.000 2.204 237 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 237 E C 1.792 178.419 176.600 0.045 0.000 0.990 237 E CA 0.752 57.164 56.400 0.021 0.000 0.821 237 E CB -0.172 29.536 29.700 0.013 0.000 0.750 237 E HN 0.397 nan 8.360 nan 0.000 0.477 238 R N 0.183 120.727 120.500 0.074 0.000 2.310 238 R HA 0.073 4.412 4.340 -0.001 0.000 0.202 238 R C 1.105 177.453 176.300 0.081 0.000 0.933 238 R CA 0.706 56.860 56.100 0.089 0.000 1.054 238 R CB 0.417 30.809 30.300 0.153 0.000 0.985 238 R HN 0.472 nan 8.270 nan 0.000 0.489 239 G N 0.935 109.781 108.800 0.077 0.000 2.153 239 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.252 239 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.252 239 G C 0.319 175.279 174.900 0.101 0.000 0.994 239 G CA 0.322 45.467 45.100 0.076 0.000 0.698 239 G HN 0.538 nan 8.290 nan 0.000 0.521 240 A N 0.212 123.122 122.820 0.150 0.000 2.520 240 A HA 0.613 4.933 4.320 -0.001 0.000 0.245 240 A C 1.524 179.234 177.584 0.209 0.000 1.072 240 A CA 1.520 53.664 52.037 0.178 0.000 0.761 240 A CB 0.259 19.415 19.000 0.260 0.000 1.004 240 A HN 1.549 nan 8.150 nan 0.000 0.499 241 T N -1.147 113.403 114.554 -0.007 0.000 3.054 241 T HA 0.406 4.756 4.350 -0.001 0.000 0.255 241 T C 0.435 174.675 174.700 -0.766 0.000 1.035 241 T CA 0.538 62.548 62.100 -0.150 0.000 0.941 241 T CB -0.559 68.259 68.868 -0.083 0.000 1.026 241 T HN 1.595 nan 8.240 nan 0.000 0.533 242 S N -0.301 114.870 115.700 -0.881 0.000 2.587 242 S HA 0.795 5.264 4.470 -0.001 0.000 0.269 242 S C -1.648 172.636 174.600 -0.528 0.000 1.154 242 S CA -0.660 56.925 58.200 -1.026 0.000 0.824 242 S CB 1.409 64.314 63.200 -0.491 0.000 1.118 242 S HN 1.015 nan 8.310 nan 0.000 0.462 243 A N 0.863 123.483 122.820 -0.333 0.000 2.488 243 A HA 0.733 5.053 4.320 -0.001 0.000 0.298 243 A C -1.049 176.420 177.584 -0.191 0.000 1.044 243 A CA -0.729 51.238 52.037 -0.116 0.000 0.693 243 A CB 1.516 20.561 19.000 0.074 0.000 1.272 243 A HN 1.299 nan 8.150 nan 0.000 0.402 244 V N 1.738 121.446 119.914 -0.342 0.000 2.509 244 V HA 0.559 4.679 4.120 -0.001 0.000 0.284 244 V C -0.188 175.555 176.094 -0.586 0.000 1.047 244 V CA -0.422 61.552 62.300 -0.543 0.000 0.952 244 V CB 1.331 32.603 31.823 -0.919 0.000 0.988 244 V HN 0.657 nan 8.190 nan 0.000 0.469 245 V N 3.623 123.334 119.914 -0.339 0.000 2.525 245 V HA 0.254 4.374 4.120 -0.001 0.000 0.299 245 V C 0.963 177.004 176.094 -0.089 0.000 1.034 245 V CA 0.185 62.385 62.300 -0.166 0.000 0.863 245 V CB 1.686 33.458 31.823 -0.084 0.000 0.999 245 V HN 1.018 nan 8.190 nan 0.000 0.423 246 S N 2.760 118.468 115.700 0.013 0.000 2.383 246 S HA -0.040 4.430 4.470 -0.001 0.000 0.227 246 S C 0.675 175.152 174.600 -0.205 0.000 1.026 246 S CA 0.847 59.029 58.200 -0.030 0.000 0.981 246 S CB -0.231 62.977 63.200 0.013 0.000 0.818 246 S HN 0.767 nan 8.310 nan 0.000 0.472 247 H N 1.294 120.293 119.070 -0.117 0.000 2.476 247 H HA 0.309 4.864 4.556 -0.001 0.000 0.328 247 H C -0.044 175.231 175.328 -0.089 0.000 1.073 247 H CA -0.549 55.417 56.048 -0.137 0.000 1.229 247 H CB 1.528 31.206 29.762 -0.140 0.000 1.432 247 H HN 0.212 nan 8.280 nan 0.000 0.477 248 D N 1.633 122.031 120.400 -0.004 0.000 2.149 248 D HA -0.154 4.486 4.640 -0.001 0.000 0.198 248 D C 2.021 178.348 176.300 0.046 0.000 0.990 248 D CA 1.891 55.892 54.000 0.001 0.000 0.839 248 D CB -0.157 40.631 40.800 -0.021 0.000 0.948 248 D HN 0.674 nan 8.370 nan 0.000 0.460 249 T N -0.771 113.831 114.554 0.080 0.000 2.684 249 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 249 T C 2.247 177.026 174.700 0.132 0.000 1.036 249 T CA 1.371 63.546 62.100 0.124 0.000 1.148 249 T CB -0.858 68.086 68.868 0.127 0.000 0.863 249 T HN 0.013 nan 8.240 nan 0.000 0.436 250 V N 2.261 122.219 119.914 0.073 0.000 2.358 250 V HA -0.024 4.096 4.120 -0.001 0.000 0.246 250 V C 3.256 179.341 176.094 -0.015 0.000 1.047 250 V CA 1.461 63.767 62.300 0.010 0.000 1.035 250 V CB -1.468 30.341 31.823 -0.023 0.000 0.658 250 V HN 0.692 nan 8.190 nan 0.000 0.452 251 A N -0.053 122.769 122.820 0.004 0.000 1.902 251 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 251 A C 2.404 179.990 177.584 0.002 0.000 1.181 251 A CA 2.040 54.071 52.037 -0.010 0.000 0.623 251 A CB -0.699 18.295 19.000 -0.011 0.000 0.818 251 A HN 0.326 nan 8.150 nan 0.000 0.443 252 V N 0.019 119.963 119.914 0.050 0.000 2.287 252 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 252 V C 2.836 178.963 176.094 0.055 0.000 1.053 252 V CA 2.048 64.410 62.300 0.103 0.000 1.027 252 V CB -1.531 30.408 31.823 0.194 0.000 0.646 252 V HN 0.617 nan 8.190 nan 0.000 0.447 253 G N -0.233 108.536 108.800 -0.052 0.000 2.446 253 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 253 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 253 G C 1.593 176.319 174.900 -0.290 0.000 1.168 253 G CA 1.256 46.087 45.100 -0.449 0.000 0.771 253 G HN 0.440 nan 8.290 nan 0.000 0.551 254 L N 0.363 121.476 121.223 -0.184 0.000 2.017 254 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 254 L C 2.637 179.410 176.870 -0.163 0.000 1.073 254 L CA 1.800 56.531 54.840 -0.180 0.000 0.745 254 L CB -0.536 41.441 42.059 -0.137 0.000 0.894 254 L HN 0.260 nan 8.230 nan 0.000 0.432 255 L N -1.437 119.731 121.223 -0.093 0.000 2.046 255 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 255 L C 2.414 179.244 176.870 -0.066 0.000 1.077 255 L CA 1.855 56.660 54.840 -0.059 0.000 0.747 255 L CB -0.339 41.713 42.059 -0.011 0.000 0.896 255 L HN 0.310 nan 8.230 nan 0.000 0.432 256 S N 0.072 115.735 115.700 -0.062 0.000 2.356 256 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 256 S C 2.089 176.637 174.600 -0.086 0.000 1.032 256 S CA 1.204 59.378 58.200 -0.043 0.000 1.005 256 S CB -0.539 62.651 63.200 -0.016 0.000 0.867 256 S HN 0.682 nan 8.310 nan 0.000 0.449 257 A N 1.798 124.529 122.820 -0.148 0.000 1.902 257 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 257 A C 2.133 179.625 177.584 -0.153 0.000 1.181 257 A CA 1.351 53.295 52.037 -0.155 0.000 0.623 257 A CB -0.525 18.358 19.000 -0.195 0.000 0.818 257 A HN 0.344 nan 8.150 nan 0.000 0.443 258 M N -1.087 118.401 119.600 -0.186 0.000 2.086 258 M HA -0.111 4.369 4.480 -0.001 0.000 0.261 258 M C 2.212 178.446 176.300 -0.111 0.000 1.067 258 M CA 1.392 56.571 55.300 -0.202 0.000 1.116 258 M CB -1.124 31.314 32.600 -0.270 0.000 1.348 258 M HN 0.334 nan 8.290 nan 0.000 0.407 259 M N 0.031 119.588 119.600 -0.071 0.000 2.117 259 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 259 M C 1.518 177.803 176.300 -0.026 0.000 1.065 259 M CA 1.500 56.783 55.300 -0.028 0.000 1.114 259 M CB -1.485 31.116 32.600 0.001 0.000 1.361 259 M HN 0.167 nan 8.290 nan 0.000 0.408 260 D N 0.333 120.711 120.400 -0.036 0.000 2.264 260 D HA -0.087 4.553 4.640 -0.001 0.000 0.208 260 D C 1.705 177.982 176.300 -0.039 0.000 0.966 260 D CA 0.921 54.903 54.000 -0.030 0.000 0.864 260 D CB -0.082 40.698 40.800 -0.034 0.000 0.933 260 D HN 0.378 nan 8.370 nan 0.000 0.499 261 K N -0.558 119.807 120.400 -0.058 0.000 2.459 261 K HA 0.148 4.468 4.320 -0.001 0.000 0.193 261 K C 1.148 177.723 176.600 -0.042 0.000 1.030 261 K CA 0.506 56.758 56.287 -0.058 0.000 1.026 261 K CB 0.507 32.955 32.500 -0.087 0.000 0.809 261 K HN 0.095 nan 8.250 nan 0.000 0.504 262 G N 1.347 110.128 108.800 -0.032 0.000 2.143 262 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 262 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 262 G C 0.117 175.008 174.900 -0.015 0.000 0.991 262 G CA -0.066 45.024 45.100 -0.016 0.000 0.689 262 G HN 0.113 nan 8.290 nan 0.000 0.522 263 V N 0.745 120.640 119.914 -0.031 0.000 2.572 263 V HA 0.211 4.331 4.120 -0.001 0.000 0.291 263 V C 1.065 177.166 176.094 0.010 0.000 1.039 263 V CA 0.184 62.472 62.300 -0.019 0.000 1.055 263 V CB 1.172 32.954 31.823 -0.069 0.000 0.969 263 V HN 0.355 nan 8.190 nan 0.000 0.482 264 K N 3.981 124.401 120.400 0.033 0.000 2.349 264 K HA 0.416 4.736 4.320 -0.001 0.000 0.289 264 K C -0.851 175.786 176.600 0.062 0.000 1.064 264 K CA -0.209 56.103 56.287 0.041 0.000 0.947 264 K CB 0.976 33.498 32.500 0.037 0.000 1.007 264 K HN 0.448 nan 8.250 nan 0.000 0.478 265 V N 5.966 125.909 119.914 0.049 0.000 2.409 265 V HA 0.204 4.324 4.120 -0.001 0.000 0.291 265 V C -1.572 174.528 176.094 0.010 0.000 1.020 265 V CA -1.295 61.036 62.300 0.051 0.000 0.848 265 V CB 1.653 33.505 31.823 0.047 0.000 0.990 265 V HN 0.747 nan 8.190 nan 0.000 0.430 266 P HA 0.193 nan 4.420 nan 0.000 0.268 266 P C 0.629 177.935 177.300 0.010 0.000 1.329 266 P CA 0.028 63.132 63.100 0.006 0.000 0.899 266 P CB 0.819 32.507 31.700 -0.020 0.000 1.378 267 E N 0.659 120.872 120.200 0.021 0.000 2.077 267 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 267 E C 1.183 177.796 176.600 0.022 0.000 0.989 267 E CA 1.475 57.885 56.400 0.017 0.000 0.800 267 E CB -0.251 29.461 29.700 0.021 0.000 0.746 267 E HN 0.245 nan 8.360 nan 0.000 0.452 268 D N -1.943 118.488 120.400 0.050 0.000 2.454 268 D HA 0.137 4.777 4.640 -0.001 0.000 0.214 268 D C -0.630 175.748 176.300 0.130 0.000 1.088 268 D CA 0.139 54.182 54.000 0.071 0.000 0.855 268 D CB 0.638 41.484 40.800 0.077 0.000 1.025 268 D HN 0.009 nan 8.370 nan 0.000 0.502 269 F N 1.385 121.321 119.950 -0.024 0.000 2.573 269 F HA 0.287 4.814 4.527 -0.001 0.000 0.316 269 F C -0.914 174.863 175.800 -0.038 0.000 1.148 269 F CA -0.677 57.304 58.000 -0.031 0.000 0.940 269 F CB 1.847 40.824 39.000 -0.039 0.000 1.214 269 F HN -0.383 nan 8.300 nan 0.000 0.448 270 E N 6.033 125.997 120.200 -0.393 0.000 2.227 270 E HA 0.677 5.027 4.350 -0.001 0.000 0.268 270 E C -1.223 175.238 176.600 -0.233 0.000 0.907 270 E CA -0.932 55.338 56.400 -0.217 0.000 0.786 270 E CB 3.107 32.687 29.700 -0.201 0.000 1.191 270 E HN 0.466 nan 8.360 nan 0.000 0.411 271 I N 2.665 123.196 120.570 -0.064 0.000 2.569 271 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 271 I C -0.859 175.227 176.117 -0.052 0.000 1.088 271 I CA -0.593 60.691 61.300 -0.025 0.000 1.047 271 I CB 1.663 39.703 38.000 0.067 0.000 1.237 271 I HN 0.329 nan 8.210 nan 0.000 0.421 272 I N 4.324 124.846 120.570 -0.080 0.000 2.406 272 I HA 0.341 4.510 4.170 -0.001 0.000 0.290 272 I C 0.213 176.279 176.117 -0.084 0.000 0.999 272 I CA -0.236 61.021 61.300 -0.071 0.000 1.124 272 I CB 2.028 39.983 38.000 -0.075 0.000 1.289 272 I HN 0.515 nan 8.210 nan 0.000 0.441 273 S N 3.154 118.820 115.700 -0.056 0.000 2.707 273 S HA 0.552 5.022 4.470 -0.001 0.000 0.276 273 S C 1.022 175.588 174.600 -0.058 0.000 1.179 273 S CA -0.024 58.141 58.200 -0.058 0.000 0.992 273 S CB 1.480 64.654 63.200 -0.043 0.000 1.030 273 S HN 0.802 nan 8.310 nan 0.000 0.554 274 G N -0.428 108.334 108.800 -0.063 0.000 2.833 274 G HA2 0.455 4.415 3.960 -0.001 0.000 0.210 274 G HA3 0.455 4.415 3.960 -0.001 0.000 0.210 274 G C 0.643 175.519 174.900 -0.040 0.000 1.139 274 G CA 0.547 45.613 45.100 -0.057 0.000 0.771 274 G HN 0.869 nan 8.290 nan 0.000 0.535 275 A N -0.176 122.621 122.820 -0.037 0.000 2.295 275 A HA 0.380 4.700 4.320 -0.001 0.000 0.193 275 A C 0.959 178.512 177.584 -0.052 0.000 1.512 275 A CA 0.886 52.933 52.037 0.017 0.000 1.103 275 A CB -0.018 19.081 19.000 0.165 0.000 1.331 275 A HN 0.426 nan 8.150 nan 0.000 0.501 276 N N 0.500 119.141 118.700 -0.098 0.000 2.754 276 N HA -0.162 4.578 4.740 -0.001 0.000 0.248 276 N C 0.144 175.565 175.510 -0.149 0.000 1.093 276 N CA 0.896 53.840 53.050 -0.175 0.000 0.699 276 N CB -1.906 36.368 38.487 -0.355 0.000 1.016 276 N HN 0.820 nan 8.380 nan 0.000 0.552 277 S N -1.516 114.135 115.700 -0.082 0.000 2.580 277 S HA 0.321 4.791 4.470 -0.001 0.000 0.266 277 S C -1.031 173.469 174.600 -0.167 0.000 1.354 277 S CA -0.462 57.686 58.200 -0.087 0.000 1.008 277 S CB 0.953 64.148 63.200 -0.008 0.000 0.898 277 S HN 0.066 nan 8.310 nan 0.000 0.555 278 P HA -0.156 nan 4.420 nan 0.000 0.216 278 P C 1.548 178.387 177.300 -0.768 0.000 1.150 278 P CA 1.359 64.260 63.100 -0.331 0.000 0.843 278 P CB -0.392 31.191 31.700 -0.195 0.000 0.787 279 I N -2.776 117.403 120.570 -0.652 0.000 2.700 279 I HA -0.155 4.015 4.170 -0.001 0.000 0.261 279 I C 1.616 177.499 176.117 -0.390 0.000 1.219 279 I CA 1.874 62.750 61.300 -0.707 0.000 1.463 279 I CB -1.564 36.307 38.000 -0.216 0.000 1.092 279 I HN -0.041 nan 8.210 nan 0.000 0.452 280 T N -1.613 112.783 114.554 -0.262 0.000 3.007 280 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 280 T C 1.669 176.326 174.700 -0.073 0.000 1.107 280 T CA 1.095 63.123 62.100 -0.122 0.000 1.118 280 T CB -0.389 68.423 68.868 -0.094 0.000 0.889 280 T HN 0.598 nan 8.240 nan 0.000 0.506 281 Q N -0.838 118.889 119.800 -0.121 0.000 2.392 281 Q HA 0.141 4.481 4.340 -0.001 0.000 0.203 281 Q C 0.780 176.938 176.000 0.263 0.000 0.917 281 Q CA 0.210 56.048 55.803 0.059 0.000 0.939 281 Q CB 0.187 28.975 28.738 0.083 0.000 1.063 281 Q HN 0.584 nan 8.270 nan 0.000 0.516 282 Y N 0.317 120.651 120.300 0.057 0.000 2.482 282 Y HA 0.072 4.622 4.550 -0.001 0.000 0.270 282 Y C 1.271 177.217 175.900 0.077 0.000 1.152 282 Y CA -0.054 58.082 58.100 0.060 0.000 1.292 282 Y CB -0.225 38.261 38.460 0.043 0.000 1.070 282 Y HN -0.062 nan 8.280 nan 0.000 0.528 283 T N -2.472 112.215 114.554 0.222 0.000 2.922 283 T HA 0.432 4.781 4.350 -0.001 0.000 0.285 283 T C -1.156 173.649 174.700 0.175 0.000 1.005 283 T CA -0.543 61.656 62.100 0.166 0.000 1.061 283 T CB 1.872 70.802 68.868 0.104 0.000 1.007 283 T HN 0.106 nan 8.240 nan 0.000 0.502 284 Y N 3.111 123.453 120.300 0.071 0.000 2.331 284 Y HA 0.453 5.003 4.550 -0.000 0.000 0.334 284 Y C -2.290 173.637 175.900 0.045 0.000 0.960 284 Y CA -2.377 55.756 58.100 0.055 0.000 1.130 284 Y CB 1.517 40.005 38.460 0.046 0.000 1.164 284 Y HN 0.609 nan 8.280 nan 0.000 0.458 285 P HA 0.059 nan 4.420 nan 0.000 0.268 285 P C -0.420 176.679 177.300 -0.334 0.000 1.205 285 P CA -0.076 62.577 63.100 -0.746 0.000 0.771 285 P CB 0.576 32.023 31.700 -0.421 0.000 0.858 286 T N 0.301 114.673 114.554 -0.304 0.000 2.900 286 T HA 0.284 4.634 4.350 -0.001 0.000 0.307 286 T C 0.445 175.108 174.700 -0.062 0.000 1.065 286 T CA -0.678 61.377 62.100 -0.075 0.000 1.105 286 T CB 0.207 69.079 68.868 0.006 0.000 0.979 286 T HN 0.203 nan 8.240 nan 0.000 0.544 287 L N 2.722 123.933 121.223 -0.020 0.000 2.265 287 L HA 0.261 4.601 4.340 -0.001 0.000 0.288 287 L C 0.947 177.818 176.870 0.002 0.000 1.058 287 L CA -0.685 54.145 54.840 -0.017 0.000 0.809 287 L CB 0.794 42.843 42.059 -0.016 0.000 1.179 287 L HN 0.812 nan 8.230 nan 0.000 0.429 288 T N 2.054 116.610 114.554 0.003 0.000 2.934 288 T HA 0.142 4.492 4.350 -0.001 0.000 0.306 288 T C 0.146 174.856 174.700 0.017 0.000 1.042 288 T CA 0.297 62.413 62.100 0.027 0.000 1.145 288 T CB 0.655 69.529 68.868 0.011 0.000 0.982 288 T HN 0.586 nan 8.240 nan 0.000 0.544 289 S N 1.882 117.606 115.700 0.040 0.000 2.541 289 S HA 0.450 4.920 4.470 -0.001 0.000 0.271 289 S C -0.485 174.131 174.600 0.027 0.000 1.133 289 S CA -0.825 57.375 58.200 0.001 0.000 0.876 289 S CB 1.138 64.307 63.200 -0.052 0.000 1.105 289 S HN 0.467 nan 8.310 nan 0.000 0.470 290 V N 4.150 124.074 119.914 0.015 0.000 2.617 290 V HA 0.097 4.216 4.120 -0.001 0.000 0.304 290 V C 0.555 176.627 176.094 -0.037 0.000 1.040 290 V CA 0.116 62.438 62.300 0.036 0.000 1.149 290 V CB 0.202 32.026 31.823 0.002 0.000 0.914 290 V HN 0.814 nan 8.190 nan 0.000 0.487 291 N N 4.675 123.357 118.700 -0.030 0.000 2.462 291 N HA 0.213 4.953 4.740 -0.001 0.000 0.242 291 N C -0.359 175.131 175.510 -0.032 0.000 1.010 291 N CA -0.266 52.678 53.050 -0.176 0.000 0.939 291 N CB 0.666 38.889 38.487 -0.441 0.000 1.127 291 N HN 0.716 nan 8.380 nan 0.000 0.509 292 Q N 3.550 123.322 119.800 -0.046 0.000 2.267 292 Q HA 0.262 4.602 4.340 -0.001 0.000 0.255 292 Q C -2.023 173.950 176.000 -0.045 0.000 0.923 292 Q CA -1.853 53.943 55.803 -0.012 0.000 0.925 292 Q CB 1.319 30.073 28.738 0.027 0.000 1.195 292 Q HN 0.541 nan 8.270 nan 0.000 0.417 293 P HA 0.017 nan 4.420 nan 0.000 0.244 293 P C 0.148 177.436 177.300 -0.021 0.000 1.769 293 P CA 0.218 63.316 63.100 -0.004 0.000 1.102 293 P CB 0.042 31.760 31.700 0.030 0.000 1.937 294 L N 1.128 122.311 121.223 -0.066 0.000 2.017 294 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 294 L C 2.450 179.281 176.870 -0.066 0.000 1.073 294 L CA 1.648 56.402 54.840 -0.143 0.000 0.745 294 L CB -1.064 40.852 42.059 -0.238 0.000 0.894 294 L HN 0.166 nan 8.230 nan 0.000 0.432 295 Y N 1.254 121.492 120.300 -0.102 0.000 2.128 295 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 295 Y C 2.330 178.198 175.900 -0.053 0.000 1.154 295 Y CA 2.000 60.058 58.100 -0.070 0.000 1.149 295 Y CB -0.139 38.290 38.460 -0.052 0.000 0.976 295 Y HN 0.234 nan 8.280 nan 0.000 0.505 296 D N 0.081 120.551 120.400 0.118 0.000 2.144 296 D HA -0.165 4.475 4.640 -0.001 0.000 0.200 296 D C 2.330 178.610 176.300 -0.034 0.000 0.978 296 D CA 1.273 55.303 54.000 0.050 0.000 0.833 296 D CB -0.449 40.403 40.800 0.087 0.000 0.961 296 D HN 0.407 nan 8.370 nan 0.000 0.470 297 L N 0.646 121.844 121.223 -0.041 0.000 2.013 297 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 297 L C 2.564 179.395 176.870 -0.065 0.000 1.073 297 L CA 1.704 56.518 54.840 -0.042 0.000 0.753 297 L CB -0.815 41.215 42.059 -0.049 0.000 0.890 297 L HN 0.117 nan 8.230 nan 0.000 0.432 298 G N -0.897 107.825 108.800 -0.129 0.000 2.404 298 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.215 298 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.215 298 G C 1.750 176.540 174.900 -0.183 0.000 1.174 298 G CA 0.774 45.779 45.100 -0.158 0.000 0.780 298 G HN 0.481 nan 8.290 nan 0.000 0.537 299 A N 0.073 122.734 122.820 -0.264 0.000 1.898 299 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 299 A C 2.597 180.130 177.584 -0.085 0.000 1.181 299 A CA 1.795 53.703 52.037 -0.215 0.000 0.620 299 A CB -0.646 18.219 19.000 -0.225 0.000 0.819 299 A HN 0.249 nan 8.150 nan 0.000 0.442 300 V N -0.122 119.763 119.914 -0.048 0.000 2.343 300 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 300 V C 3.050 179.151 176.094 0.010 0.000 1.051 300 V CA 1.852 64.150 62.300 -0.002 0.000 1.036 300 V CB -1.187 30.641 31.823 0.008 0.000 0.654 300 V HN 0.618 nan 8.190 nan 0.000 0.451 301 A N -0.552 122.268 122.820 0.001 0.000 1.877 301 A HA -0.289 4.031 4.320 -0.001 0.000 0.216 301 A C 2.166 179.769 177.584 0.032 0.000 1.186 301 A CA 2.484 54.535 52.037 0.023 0.000 0.620 301 A CB -0.564 18.451 19.000 0.024 0.000 0.822 301 A HN 0.455 nan 8.150 nan 0.000 0.443 302 M N -0.186 119.418 119.600 0.007 0.000 2.117 302 M HA -0.087 4.393 4.480 -0.001 0.000 0.262 302 M C 2.060 178.413 176.300 0.088 0.000 1.065 302 M CA 1.526 56.843 55.300 0.029 0.000 1.114 302 M CB -0.510 32.065 32.600 -0.041 0.000 1.361 302 M HN 0.390 nan 8.290 nan 0.000 0.408 303 R N -0.722 119.823 120.500 0.075 0.000 2.105 303 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 303 R C 2.106 178.477 176.300 0.118 0.000 1.135 303 R CA 1.632 57.814 56.100 0.137 0.000 0.967 303 R CB -0.914 29.450 30.300 0.106 0.000 0.861 303 R HN 0.367 nan 8.270 nan 0.000 0.442 304 L N 0.859 122.130 121.223 0.081 0.000 2.056 304 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 304 L C 2.033 178.948 176.870 0.074 0.000 1.078 304 L CA 1.420 56.301 54.840 0.068 0.000 0.749 304 L CB -0.509 41.583 42.059 0.054 0.000 0.901 304 L HN 0.087 nan 8.230 nan 0.000 0.433 305 L N -0.786 120.487 121.223 0.083 0.000 2.046 305 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 305 L C 2.327 179.258 176.870 0.100 0.000 1.077 305 L CA 2.356 57.244 54.840 0.080 0.000 0.747 305 L CB -1.079 41.026 42.059 0.077 0.000 0.896 305 L HN 0.343 nan 8.230 nan 0.000 0.432 306 T N -0.199 114.457 114.554 0.170 0.000 2.635 306 T HA -0.252 4.098 4.350 -0.001 0.000 0.267 306 T C 1.861 176.629 174.700 0.113 0.000 1.040 306 T CA 1.988 64.221 62.100 0.222 0.000 1.156 306 T CB -0.211 68.865 68.868 0.347 0.000 0.863 306 T HN 0.382 nan 8.240 nan 0.000 0.430 307 K N 0.747 121.198 120.400 0.085 0.000 2.032 307 K HA -0.027 4.293 4.320 -0.001 0.000 0.209 307 K C 2.333 178.954 176.600 0.034 0.000 1.048 307 K CA 1.159 57.475 56.287 0.048 0.000 0.927 307 K CB -0.494 32.032 32.500 0.042 0.000 0.712 307 K HN 0.324 nan 8.250 nan 0.000 0.441 308 L N 0.469 121.714 121.223 0.036 0.000 2.046 308 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 308 L C 2.555 179.431 176.870 0.009 0.000 1.077 308 L CA 1.226 56.080 54.840 0.023 0.000 0.747 308 L CB -0.431 41.643 42.059 0.026 0.000 0.896 308 L HN 0.234 nan 8.230 nan 0.000 0.432 309 M N -0.704 118.899 119.600 0.005 0.000 2.319 309 M HA -0.130 4.350 4.480 -0.001 0.000 0.265 309 M C 1.925 178.210 176.300 -0.025 0.000 1.068 309 M CA 1.363 56.647 55.300 -0.027 0.000 1.118 309 M CB -0.079 32.480 32.600 -0.069 0.000 1.395 309 M HN 0.256 nan 8.290 nan 0.000 0.435 310 L N -0.010 121.210 121.223 -0.004 0.000 2.558 310 L HA 0.018 4.358 4.340 -0.001 0.000 0.225 310 L C 0.517 177.385 176.870 -0.004 0.000 1.128 310 L CA 0.171 55.008 54.840 -0.003 0.000 0.868 310 L CB -0.188 41.875 42.059 0.006 0.000 1.006 310 L HN 0.298 nan 8.230 nan 0.000 0.454 311 K N 0.358 120.757 120.400 -0.001 0.000 3.129 311 K HA -0.183 4.136 4.320 -0.001 0.000 0.273 311 K C -0.303 176.299 176.600 0.003 0.000 1.123 311 K CA 0.571 56.858 56.287 0.000 0.000 0.800 311 K CB -1.673 30.825 32.500 -0.003 0.000 1.238 311 K HN 0.495 nan 8.250 nan 0.000 0.492 312 E N 1.309 121.513 120.200 0.006 0.000 2.343 312 E HA 0.092 4.441 4.350 -0.001 0.000 0.269 312 E C -0.032 176.574 176.600 0.010 0.000 1.047 312 E CA -0.633 55.772 56.400 0.007 0.000 0.874 312 E CB 0.711 30.416 29.700 0.008 0.000 1.033 312 E HN 0.035 nan 8.360 nan 0.000 0.409 313 D N 1.407 121.812 120.400 0.008 0.000 2.414 313 D HA 0.089 4.729 4.640 -0.001 0.000 0.242 313 D C -0.697 175.610 176.300 0.012 0.000 1.129 313 D CA 0.214 54.220 54.000 0.009 0.000 0.885 313 D CB 1.354 42.158 40.800 0.007 0.000 1.198 313 D HN 0.001 nan 8.370 nan 0.000 0.437 314 V N 4.454 124.377 119.914 0.014 0.000 2.357 314 V HA -0.008 4.112 4.120 -0.001 0.000 0.281 314 V C 1.315 177.418 176.094 0.015 0.000 1.015 314 V CA -0.680 61.630 62.300 0.017 0.000 0.827 314 V CB 1.432 33.268 31.823 0.021 0.000 1.018 314 V HN 0.493 nan 8.190 nan 0.000 0.432 315 E N 4.047 124.255 120.200 0.013 0.000 2.028 315 E HA -0.278 4.072 4.350 -0.001 0.000 0.217 315 E C 0.845 177.453 176.600 0.013 0.000 1.039 315 E CA 1.324 57.731 56.400 0.012 0.000 0.882 315 E CB 0.013 29.719 29.700 0.011 0.000 0.794 315 E HN 0.728 nan 8.360 nan 0.000 0.488 316 Q N 1.838 121.647 119.800 0.015 0.000 2.325 316 Q HA 0.163 4.503 4.340 -0.001 0.000 0.262 316 Q C -0.219 175.794 176.000 0.022 0.000 0.968 316 Q CA -0.315 55.498 55.803 0.017 0.000 0.877 316 Q CB 0.810 29.557 28.738 0.015 0.000 1.253 316 Q HN 0.293 nan 8.270 nan 0.000 0.448 317 N N 2.929 121.644 118.700 0.024 0.000 2.205 317 N HA -0.005 4.735 4.740 -0.001 0.000 0.201 317 N C -0.721 174.811 175.510 0.036 0.000 1.128 317 N CA -0.012 53.056 53.050 0.030 0.000 0.867 317 N CB 0.735 39.239 38.487 0.029 0.000 0.996 317 N HN 0.420 nan 8.380 nan 0.000 0.503 318 Q N 1.337 121.157 119.800 0.033 0.000 2.563 318 Q HA 0.326 4.666 4.340 -0.001 0.000 0.232 318 Q C -0.544 175.476 176.000 0.033 0.000 1.106 318 Q CA -0.115 55.711 55.803 0.040 0.000 0.913 318 Q CB 1.310 30.071 28.738 0.039 0.000 1.175 318 Q HN 0.364 nan 8.270 nan 0.000 0.540 319 L N 1.527 122.771 121.223 0.035 0.000 2.326 319 L HA 0.450 4.790 4.340 -0.001 0.000 0.278 319 L C 0.022 176.904 176.870 0.020 0.000 1.092 319 L CA -0.787 54.069 54.840 0.027 0.000 0.810 319 L CB 1.058 43.134 42.059 0.029 0.000 1.153 319 L HN 0.088 nan 8.230 nan 0.000 0.439 320 V N 4.977 124.897 119.914 0.010 0.000 2.444 320 V HA 0.399 4.519 4.120 -0.001 0.000 0.294 320 V C 0.168 176.263 176.094 0.003 0.000 1.022 320 V CA -0.475 61.823 62.300 -0.003 0.000 0.850 320 V CB 1.786 33.606 31.823 -0.005 0.000 0.992 320 V HN 0.524 nan 8.190 nan 0.000 0.426 321 L N 3.095 124.318 121.223 0.000 0.000 2.360 321 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 321 L C -0.005 176.886 176.870 0.035 0.000 1.057 321 L CA -0.827 54.022 54.840 0.015 0.000 0.803 321 L CB 1.266 43.334 42.059 0.015 0.000 1.207 321 L HN 0.517 nan 8.230 nan 0.000 0.445 322 D N 0.526 120.943 120.400 0.029 0.000 2.372 322 D HA 0.183 4.822 4.640 -0.001 0.000 0.243 322 D C -0.114 176.223 176.300 0.061 0.000 1.121 322 D CA 0.221 54.229 54.000 0.013 0.000 0.898 322 D CB 0.633 41.422 40.800 -0.019 0.000 1.202 322 D HN 0.469 nan 8.370 nan 0.000 0.428 323 H N -1.370 117.711 119.070 0.018 0.000 2.864 323 H HA 0.676 5.232 4.556 -0.001 0.000 0.354 323 H C -0.449 174.923 175.328 0.074 0.000 1.208 323 H CA -0.808 55.260 56.048 0.034 0.000 1.191 323 H CB 2.150 31.922 29.762 0.016 0.000 1.889 323 H HN 0.540 nan 8.280 nan 0.000 0.574 324 E N 0.764 121.071 120.200 0.179 0.000 2.460 324 E HA 0.512 4.862 4.350 -0.001 0.000 0.277 324 E C -1.298 175.493 176.600 0.318 0.000 1.010 324 E CA -1.054 55.451 56.400 0.176 0.000 0.838 324 E CB 2.145 31.948 29.700 0.172 0.000 1.448 324 E HN 0.488 nan 8.360 nan 0.000 0.462 325 I N 1.199 121.933 120.570 0.274 0.000 2.354 325 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 325 I C -0.997 175.338 176.117 0.363 0.000 0.989 325 I CA -0.861 60.602 61.300 0.272 0.000 1.188 325 I CB 0.771 38.871 38.000 0.167 0.000 1.342 325 I HN 0.359 nan 8.210 nan 0.000 0.457 326 F N 4.133 124.101 119.950 0.029 0.000 2.391 326 F HA 0.280 4.807 4.527 -0.000 0.000 0.359 326 F C 0.730 176.533 175.800 0.005 0.000 1.122 326 F CA -0.514 57.495 58.000 0.015 0.000 1.120 326 F CB 1.198 40.206 39.000 0.013 0.000 1.142 326 F HN 0.291 nan 8.300 nan 0.000 0.483 327 S N 5.397 121.166 115.700 0.115 0.000 2.465 327 S HA 0.616 5.086 4.470 -0.001 0.000 0.279 327 S C 0.386 175.015 174.600 0.049 0.000 1.201 327 S CA -0.609 57.626 58.200 0.058 0.000 1.053 327 S CB 0.804 64.013 63.200 0.015 0.000 0.953 327 S HN 0.560 nan 8.310 nan 0.000 0.488 328 R N 1.327 121.850 120.500 0.038 0.000 3.315 328 R HA 0.487 4.826 4.340 -0.001 0.000 0.239 328 R C 0.567 176.855 176.300 -0.020 0.000 1.532 328 R CA -1.041 55.072 56.100 0.021 0.000 1.033 328 R CB 0.257 30.578 30.300 0.035 0.000 1.586 328 R HN 0.300 nan 8.270 nan 0.000 0.512 329 R N 0.714 121.174 120.500 -0.067 0.000 2.276 329 R HA 0.001 4.341 4.340 -0.001 0.000 0.203 329 R C 1.597 177.832 176.300 -0.108 0.000 1.017 329 R CA 1.011 57.041 56.100 -0.117 0.000 1.010 329 R CB -0.216 29.915 30.300 -0.281 0.000 0.900 329 R HN 0.605 nan 8.270 nan 0.000 0.469 330 S N -0.419 115.233 115.700 -0.080 0.000 2.593 330 S HA 0.009 4.479 4.470 -0.001 0.000 0.217 330 S C 0.740 175.316 174.600 -0.039 0.000 0.966 330 S CA -0.215 57.953 58.200 -0.054 0.000 0.914 330 S CB -0.076 63.102 63.200 -0.037 0.000 0.776 330 S HN 0.243 nan 8.310 nan 0.000 0.523 331 T N -0.999 113.532 114.554 -0.039 0.000 2.908 331 T HA 0.568 4.918 4.350 -0.001 0.000 0.290 331 T C -0.514 174.166 174.700 -0.033 0.000 1.034 331 T CA -1.034 61.042 62.100 -0.041 0.000 1.010 331 T CB 1.774 70.620 68.868 -0.037 0.000 1.068 331 T HN 0.092 nan 8.240 nan 0.000 0.481 332 K N 0.000 120.379 120.400 -0.035 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 332 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 332 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543