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 2iks_1_B DATA FIRST_RESID 60 DATA SEQUENCE RTRSIGLVIP DLENTSYTRI ANYLERQARQ RGYQLLIACS EDQPDNEXRC DATA SEQUENCE IEHLLQRQVD AIIVSTSLPP EHPFYQRWAN DPFPIVALDR ALDREHFTSV DATA SEQUENCE VGADQDDAEX LAEELRKFPA ETVLYLGALP ELSVSFLREQ GFRTAWKDDP DATA SEQUENCE REVHFLYANS YEREAAAQLF EKWLETHPXP QALFTTSFAL LQGVXDVTLR DATA SEQUENCE RDGKLPSDLA IATFGDNELL DFLQCPVLAV AQRHRDVAER VLEIVLASLD DATA SEQUENCE XXXKPKPGLT RIKRNLYRRG VLSR 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 60 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.317 176.300 0.028 0.000 0.893 60 R CA 0.000 56.132 56.100 0.054 0.000 0.921 60 R CB 0.000 30.322 30.300 0.037 0.000 0.687 61 T N -0.172 114.406 114.554 0.040 0.000 3.054 61 T HA 0.197 4.548 4.350 0.001 0.000 0.255 61 T C 0.695 175.376 174.700 -0.031 0.000 1.035 61 T CA 0.030 62.139 62.100 0.016 0.000 0.941 61 T CB -0.000 68.896 68.868 0.046 0.000 1.026 61 T HN 0.666 nan 8.240 nan 0.000 0.533 62 R N 1.313 121.769 120.500 -0.075 0.000 3.333 62 R HA -0.172 4.169 4.340 0.001 0.000 0.256 62 R C -0.674 175.570 176.300 -0.093 0.000 1.010 62 R CA 0.723 56.630 56.100 -0.320 0.000 0.680 62 R CB -1.936 28.085 30.300 -0.465 0.000 1.102 62 R HN 0.771 nan 8.270 nan 0.000 0.440 63 S N -0.477 115.317 115.700 0.156 0.000 2.595 63 S HA 0.835 5.306 4.470 0.001 0.000 0.281 63 S C -0.266 174.474 174.600 0.234 0.000 1.117 63 S CA -1.100 57.226 58.200 0.210 0.000 0.873 63 S CB 2.519 65.787 63.200 0.113 0.000 1.108 63 S HN 0.208 nan 8.310 nan 0.000 0.477 64 I N 1.279 121.951 120.570 0.170 0.000 2.534 64 I HA 0.533 4.704 4.170 0.001 0.000 0.288 64 I C 0.543 176.700 176.117 0.067 0.000 1.077 64 I CA -0.800 60.550 61.300 0.084 0.000 1.051 64 I CB 2.161 40.165 38.000 0.007 0.000 1.234 64 I HN 0.942 nan 8.210 nan 0.000 0.425 65 G N 5.244 114.081 108.800 0.063 0.000 2.444 65 G HA2 0.548 4.509 3.960 0.001 0.000 0.268 65 G HA3 0.548 4.509 3.960 0.001 0.000 0.268 65 G C -1.223 173.696 174.900 0.031 0.000 1.203 65 G CA -0.246 44.890 45.100 0.060 0.000 0.835 65 G HN 0.436 nan 8.290 nan 0.000 0.543 66 L N 2.670 123.911 121.223 0.030 0.000 2.406 66 L HA 0.563 4.904 4.340 0.001 0.000 0.270 66 L C -0.825 176.049 176.870 0.007 0.000 0.982 66 L CA -0.620 54.230 54.840 0.017 0.000 0.843 66 L CB 2.160 44.232 42.059 0.022 0.000 1.225 66 L HN 0.270 nan 8.230 nan 0.000 0.412 67 V N 6.887 126.799 119.914 -0.003 0.000 2.328 67 V HA 0.544 4.665 4.120 0.001 0.000 0.278 67 V C 0.191 176.238 176.094 -0.077 0.000 1.021 67 V CA -0.322 61.965 62.300 -0.022 0.000 0.838 67 V CB 0.918 32.749 31.823 0.013 0.000 0.999 67 V HN 0.734 nan 8.190 nan 0.000 0.447 68 I N 2.322 122.805 120.570 -0.145 0.000 3.042 68 I HA 0.609 4.780 4.170 0.001 0.000 0.310 68 I C -2.364 173.550 176.117 -0.339 0.000 1.117 68 I CA -2.614 58.485 61.300 -0.335 0.000 1.003 68 I CB 2.249 39.986 38.000 -0.439 0.000 1.228 68 I HN 0.184 nan 8.210 nan 0.000 0.443 69 P HA -0.107 nan 4.420 nan 0.000 0.214 69 P C -0.979 176.204 177.300 -0.196 0.000 1.163 69 P CA 1.612 64.543 63.100 -0.281 0.000 0.889 69 P CB -0.113 31.423 31.700 -0.274 0.000 0.790 70 D N -4.461 115.808 120.400 -0.218 0.000 2.671 70 D HA 0.171 4.812 4.640 0.001 0.000 0.273 70 D C -0.866 175.400 176.300 -0.055 0.000 1.264 70 D CA -0.664 53.278 54.000 -0.097 0.000 0.788 70 D CB -0.089 40.684 40.800 -0.045 0.000 1.324 70 D HN -0.212 nan 8.370 nan 0.000 0.424 71 L N 0.523 121.734 121.223 -0.019 0.000 3.036 71 L HA 0.365 4.705 4.340 0.001 0.000 0.237 71 L C 0.955 177.834 176.870 0.016 0.000 1.319 71 L CA 0.017 54.862 54.840 0.009 0.000 1.112 71 L CB -0.178 41.879 42.059 -0.003 0.000 1.480 71 L HN 0.461 nan 8.230 nan 0.000 0.506 72 E N -0.534 119.683 120.200 0.029 0.000 2.306 72 E HA 0.055 4.406 4.350 0.001 0.000 0.201 72 E C 0.648 177.276 176.600 0.046 0.000 0.874 72 E CA -0.239 56.177 56.400 0.027 0.000 0.972 72 E CB 0.521 30.234 29.700 0.021 0.000 0.957 72 E HN 0.316 nan 8.360 nan 0.000 0.492 73 N N 1.952 120.706 118.700 0.090 0.000 2.411 73 N HA -0.050 4.691 4.740 0.001 0.000 0.265 73 N C 0.412 175.967 175.510 0.075 0.000 1.266 73 N CA 0.561 53.682 53.050 0.117 0.000 0.889 73 N CB 1.164 39.803 38.487 0.252 0.000 1.069 73 N HN -0.045 nan 8.380 nan 0.000 0.476 74 T N 1.517 116.079 114.554 0.013 0.000 3.007 74 T HA -0.141 4.209 4.350 0.001 0.000 0.270 74 T C 1.906 176.535 174.700 -0.117 0.000 1.107 74 T CA 1.318 63.386 62.100 -0.054 0.000 1.118 74 T CB -0.052 68.773 68.868 -0.072 0.000 0.889 74 T HN 0.652 nan 8.240 nan 0.000 0.506 75 S N 0.549 116.203 115.700 -0.076 0.000 2.348 75 S HA -0.144 4.326 4.470 0.001 0.000 0.221 75 S C 1.808 176.324 174.600 -0.140 0.000 1.033 75 S CA 1.014 59.153 58.200 -0.102 0.000 1.010 75 S CB -0.527 62.544 63.200 -0.216 0.000 0.891 75 S HN 0.523 nan 8.310 nan 0.000 0.442 76 Y N 2.322 122.630 120.300 0.013 0.000 2.263 76 Y HA -0.009 4.542 4.550 0.001 0.000 0.292 76 Y C 3.206 179.092 175.900 -0.023 0.000 1.130 76 Y CA 1.459 59.564 58.100 0.008 0.000 1.179 76 Y CB -1.257 37.204 38.460 0.002 0.000 0.998 76 Y HN 0.593 nan 8.280 nan 0.000 0.532 77 T N -1.634 112.972 114.554 0.085 0.000 2.821 77 T HA -0.139 4.212 4.350 0.001 0.000 0.267 77 T C 2.002 176.656 174.700 -0.077 0.000 1.046 77 T CA 0.953 63.052 62.100 -0.002 0.000 1.139 77 T CB -0.104 68.743 68.868 -0.034 0.000 0.871 77 T HN 0.114 nan 8.240 nan 0.000 0.454 78 R N 0.906 121.312 120.500 -0.157 0.000 2.066 78 R HA 0.101 4.442 4.340 0.001 0.000 0.232 78 R C 2.514 178.811 176.300 -0.006 0.000 1.131 78 R CA 0.942 56.901 56.100 -0.235 0.000 0.955 78 R CB -0.841 29.074 30.300 -0.643 0.000 0.851 78 R HN 0.405 nan 8.270 nan 0.000 0.432 79 I N 1.136 121.765 120.570 0.098 0.000 2.208 79 I HA -0.205 3.966 4.170 0.001 0.000 0.245 79 I C 2.515 178.713 176.117 0.135 0.000 1.097 79 I CA 1.337 62.753 61.300 0.193 0.000 1.363 79 I CB -1.543 36.558 38.000 0.168 0.000 1.051 79 I HN 0.061 nan 8.210 nan 0.000 0.413 80 A N 1.039 123.910 122.820 0.085 0.000 1.883 80 A HA -0.294 4.027 4.320 0.001 0.000 0.217 80 A C 2.194 179.779 177.584 0.002 0.000 1.186 80 A CA 2.314 54.381 52.037 0.050 0.000 0.624 80 A CB -1.080 17.943 19.000 0.039 0.000 0.822 80 A HN 0.489 nan 8.150 nan 0.000 0.444 81 N N -1.233 117.421 118.700 -0.076 0.000 2.036 81 N HA -0.222 4.519 4.740 0.001 0.000 0.195 81 N C 1.523 176.928 175.510 -0.176 0.000 1.037 81 N CA 2.369 55.305 53.050 -0.189 0.000 0.855 81 N CB -0.497 37.769 38.487 -0.369 0.000 1.033 81 N HN 0.521 nan 8.380 nan 0.000 0.423 82 Y N 0.345 120.653 120.300 0.013 0.000 2.242 82 Y HA 0.051 4.602 4.550 0.001 0.000 0.291 82 Y C 2.184 178.095 175.900 0.018 0.000 1.137 82 Y CA 0.665 58.777 58.100 0.019 0.000 1.181 82 Y CB -0.459 38.020 38.460 0.032 0.000 0.989 82 Y HN 0.084 nan 8.280 nan 0.000 0.527 83 L N -0.264 121.054 121.223 0.159 0.000 2.046 83 L HA -0.207 4.134 4.340 0.001 0.000 0.208 83 L C 2.660 179.569 176.870 0.065 0.000 1.077 83 L CA 1.580 56.475 54.840 0.091 0.000 0.747 83 L CB -0.476 41.623 42.059 0.068 0.000 0.896 83 L HN 0.209 nan 8.230 nan 0.000 0.432 84 E N 0.784 121.013 120.200 0.049 0.000 2.058 84 E HA -0.291 4.060 4.350 0.001 0.000 0.194 84 E C 2.272 178.899 176.600 0.045 0.000 0.997 84 E CA 1.666 58.088 56.400 0.037 0.000 0.801 84 E CB 0.001 29.708 29.700 0.011 0.000 0.746 84 E HN 0.339 nan 8.360 nan 0.000 0.450 85 R N 0.109 120.637 120.500 0.048 0.000 2.073 85 R HA -0.132 4.209 4.340 0.001 0.000 0.234 85 R C 2.621 178.964 176.300 0.072 0.000 1.134 85 R CA 1.953 58.087 56.100 0.057 0.000 0.952 85 R CB -0.055 30.288 30.300 0.071 0.000 0.850 85 R HN 0.199 nan 8.270 nan 0.000 0.433 86 Q N -0.523 119.327 119.800 0.084 0.000 2.079 86 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 86 Q C 2.154 178.192 176.000 0.062 0.000 0.974 86 Q CA 1.518 57.362 55.803 0.068 0.000 0.840 86 Q CB -0.097 28.678 28.738 0.061 0.000 0.898 86 Q HN 0.440 nan 8.270 nan 0.000 0.430 87 A N 1.526 124.383 122.820 0.062 0.000 1.877 87 A HA -0.232 4.089 4.320 0.001 0.000 0.216 87 A C 2.060 179.731 177.584 0.145 0.000 1.186 87 A CA 1.648 53.740 52.037 0.091 0.000 0.620 87 A CB -0.569 18.479 19.000 0.081 0.000 0.822 87 A HN 0.280 nan 8.150 nan 0.000 0.443 88 R N -0.367 120.193 120.500 0.100 0.000 2.096 88 R HA -0.172 4.169 4.340 0.001 0.000 0.235 88 R C 2.121 178.467 176.300 0.076 0.000 1.127 88 R CA 1.813 57.962 56.100 0.082 0.000 0.968 88 R CB -0.347 29.985 30.300 0.054 0.000 0.861 88 R HN 0.649 nan 8.270 nan 0.000 0.440 89 Q N -0.381 119.463 119.800 0.073 0.000 2.364 89 Q HA -0.077 4.264 4.340 0.001 0.000 0.209 89 Q C 1.270 177.316 176.000 0.076 0.000 0.977 89 Q CA 1.070 56.910 55.803 0.063 0.000 0.885 89 Q CB 0.196 28.967 28.738 0.055 0.000 0.941 89 Q HN 0.273 nan 8.270 nan 0.000 0.464 90 R N -1.271 119.301 120.500 0.119 0.000 2.509 90 R HA 0.132 4.473 4.340 0.001 0.000 0.300 90 R C 0.410 176.820 176.300 0.183 0.000 0.985 90 R CA 0.427 56.626 56.100 0.166 0.000 1.092 90 R CB 0.918 31.343 30.300 0.208 0.000 1.237 90 R HN 0.298 nan 8.270 nan 0.000 0.546 91 G N 0.425 109.285 108.800 0.100 0.000 2.143 91 G HA2 -0.314 3.647 3.960 0.001 0.000 0.249 91 G HA3 -0.314 3.647 3.960 0.001 0.000 0.249 91 G C -0.373 174.461 174.900 -0.110 0.000 0.981 91 G CA -0.016 45.074 45.100 -0.016 0.000 0.665 91 G HN 0.285 nan 8.290 nan 0.000 0.528 92 Y N -0.224 120.084 120.300 0.013 0.000 2.361 92 Y HA 0.623 5.173 4.550 0.001 0.000 0.332 92 Y C 0.526 176.435 175.900 0.015 0.000 1.101 92 Y CA -0.757 57.351 58.100 0.014 0.000 1.137 92 Y CB 1.735 40.202 38.460 0.012 0.000 1.207 92 Y HN 0.169 nan 8.280 nan 0.000 0.463 93 Q N 2.895 122.784 119.800 0.150 0.000 2.314 93 Q HA 0.401 4.741 4.340 0.001 0.000 0.259 93 Q C -1.775 174.295 176.000 0.117 0.000 0.951 93 Q CA -0.712 55.151 55.803 0.101 0.000 0.909 93 Q CB 1.094 29.864 28.738 0.054 0.000 1.236 93 Q HN 0.670 nan 8.270 nan 0.000 0.444 94 L N 4.705 125.981 121.223 0.089 0.000 2.331 94 L HA 0.355 4.696 4.340 0.001 0.000 0.278 94 L C -1.281 175.622 176.870 0.056 0.000 1.106 94 L CA -0.003 54.879 54.840 0.070 0.000 0.824 94 L CB 0.652 42.743 42.059 0.053 0.000 1.142 94 L HN 0.717 nan 8.230 nan 0.000 0.443 95 L N 6.805 128.063 121.223 0.057 0.000 2.283 95 L HA 0.442 4.783 4.340 0.001 0.000 0.281 95 L C -0.213 176.682 176.870 0.042 0.000 1.033 95 L CA 0.203 55.072 54.840 0.049 0.000 0.848 95 L CB 0.784 42.880 42.059 0.060 0.000 1.226 95 L HN 0.446 nan 8.230 nan 0.000 0.429 96 I N 2.876 123.464 120.570 0.030 0.000 2.395 96 I HA 0.557 4.727 4.170 0.001 0.000 0.289 96 I C 0.411 176.540 176.117 0.020 0.000 1.023 96 I CA -0.280 61.032 61.300 0.020 0.000 1.350 96 I CB 1.257 39.264 38.000 0.011 0.000 1.409 96 I HN 0.648 nan 8.210 nan 0.000 0.507 97 A N 6.051 128.880 122.820 0.015 0.000 2.353 97 A HA 0.565 4.886 4.320 0.001 0.000 0.299 97 A C -0.972 176.604 177.584 -0.013 0.000 1.089 97 A CA -0.404 51.644 52.037 0.019 0.000 0.736 97 A CB 1.003 20.032 19.000 0.048 0.000 1.195 97 A HN 0.767 nan 8.150 nan 0.000 0.447 98 C N 2.217 121.505 119.300 -0.021 0.000 2.307 98 C HA 0.496 4.956 4.460 0.001 0.000 0.340 98 C C 1.898 176.858 174.990 -0.050 0.000 1.275 98 C CA 0.209 59.195 59.018 -0.053 0.000 1.811 98 C CB 0.607 28.316 27.740 -0.052 0.000 2.372 98 C HN 0.985 nan 8.230 nan 0.000 0.531 99 S N 0.794 116.449 115.700 -0.076 0.000 2.503 99 S HA 0.042 4.513 4.470 0.001 0.000 0.217 99 S C 0.566 175.125 174.600 -0.068 0.000 0.999 99 S CA 0.199 58.356 58.200 -0.071 0.000 0.914 99 S CB -0.398 62.751 63.200 -0.085 0.000 0.782 99 S HN 0.858 nan 8.310 nan 0.000 0.520 100 E N 0.911 121.068 120.200 -0.072 0.000 2.722 100 E HA -0.225 4.126 4.350 0.001 0.000 0.265 100 E C -0.498 176.069 176.600 -0.055 0.000 1.081 100 E CA 0.568 56.934 56.400 -0.057 0.000 0.781 100 E CB -1.777 27.899 29.700 -0.039 0.000 1.372 100 E HN 0.497 nan 8.360 nan 0.000 0.423 101 D N -0.300 120.056 120.400 -0.073 0.000 2.911 101 D HA -0.166 4.475 4.640 0.001 0.000 0.227 101 D C -0.575 175.693 176.300 -0.054 0.000 1.164 101 D CA 1.279 55.243 54.000 -0.060 0.000 0.782 101 D CB -0.274 40.504 40.800 -0.036 0.000 1.094 101 D HN 0.294 nan 8.370 nan 0.000 0.425 102 Q N -0.789 118.972 119.800 -0.065 0.000 2.314 102 Q HA 0.288 4.628 4.340 0.001 0.000 0.259 102 Q C -1.580 174.358 176.000 -0.103 0.000 0.951 102 Q CA -1.630 54.131 55.803 -0.069 0.000 0.909 102 Q CB 1.658 30.361 28.738 -0.059 0.000 1.236 102 Q HN 0.044 nan 8.270 nan 0.000 0.444 103 P HA -0.182 nan 4.420 nan 0.000 0.215 103 P C 0.484 177.646 177.300 -0.229 0.000 1.157 103 P CA 1.287 64.272 63.100 -0.191 0.000 0.874 103 P CB 0.493 32.076 31.700 -0.194 0.000 0.790 104 D N -1.320 118.980 120.400 -0.167 0.000 2.117 104 D HA -0.138 4.503 4.640 0.001 0.000 0.197 104 D C 1.714 177.917 176.300 -0.163 0.000 0.987 104 D CA 1.029 54.933 54.000 -0.160 0.000 0.829 104 D CB -0.970 39.771 40.800 -0.098 0.000 0.961 104 D HN 0.074 nan 8.370 nan 0.000 0.460 105 N N 0.906 119.531 118.700 -0.125 0.000 2.069 105 N HA -0.126 4.614 4.740 0.001 0.000 0.191 105 N C 0.963 176.391 175.510 -0.137 0.000 1.031 105 N CA 0.539 53.526 53.050 -0.106 0.000 0.852 105 N CB -0.282 38.161 38.487 -0.073 0.000 1.018 105 N HN 0.440 nan 8.380 nan 0.000 0.423 109 C N 1.784 120.931 119.300 -0.256 0.000 2.429 109 C HA -0.026 4.435 4.460 0.001 0.000 0.277 109 C C 2.524 177.515 174.990 0.001 0.000 1.262 109 C CA 0.609 59.579 59.018 -0.080 0.000 1.733 109 C CB -0.754 26.981 27.740 -0.008 0.000 2.010 109 C HN 0.352 nan 8.230 nan 0.000 0.483 110 I N 1.265 121.853 120.570 0.029 0.000 2.127 110 I HA -0.211 3.960 4.170 0.001 0.000 0.241 110 I C 2.610 178.802 176.117 0.124 0.000 1.075 110 I CA 1.893 63.271 61.300 0.130 0.000 1.334 110 I CB -1.647 36.535 38.000 0.304 0.000 1.040 110 I HN 0.544 nan 8.210 nan 0.000 0.405 111 E N 0.547 120.812 120.200 0.108 0.000 2.058 111 E HA -0.262 4.089 4.350 0.001 0.000 0.194 111 E C 2.218 178.895 176.600 0.128 0.000 0.997 111 E CA 1.620 58.085 56.400 0.107 0.000 0.801 111 E CB -0.263 29.475 29.700 0.063 0.000 0.746 111 E HN 0.603 nan 8.360 nan 0.000 0.450 112 H N 0.211 119.322 119.070 0.070 0.000 2.319 112 H HA -0.135 4.421 4.556 0.001 0.000 0.299 112 H C 2.385 177.742 175.328 0.048 0.000 1.092 112 H CA 1.438 57.515 56.048 0.048 0.000 1.302 112 H CB -0.012 29.771 29.762 0.037 0.000 1.373 112 H HN 0.194 nan 8.280 nan 0.000 0.497 113 L N 0.361 121.696 121.223 0.187 0.000 2.093 113 L HA -0.181 4.160 4.340 0.001 0.000 0.208 113 L C 2.366 179.298 176.870 0.103 0.000 1.085 113 L CA 0.668 55.587 54.840 0.131 0.000 0.755 113 L CB -0.325 41.807 42.059 0.122 0.000 0.904 113 L HN 0.284 nan 8.230 nan 0.000 0.435 114 L N -0.621 120.648 121.223 0.076 0.000 2.042 114 L HA -0.245 4.096 4.340 0.001 0.000 0.210 114 L C 2.812 179.702 176.870 0.035 0.000 1.076 114 L CA 1.232 56.078 54.840 0.010 0.000 0.749 114 L CB -0.674 41.381 42.059 -0.005 0.000 0.893 114 L HN 0.412 nan 8.230 nan 0.000 0.432 115 Q N 0.946 120.789 119.800 0.071 0.000 2.112 115 Q HA -0.233 4.107 4.340 0.001 0.000 0.206 115 Q C 2.127 178.159 176.000 0.054 0.000 0.987 115 Q CA 1.694 57.535 55.803 0.065 0.000 0.858 115 Q CB -0.051 28.740 28.738 0.087 0.000 0.905 115 Q HN 0.470 nan 8.270 nan 0.000 0.420 116 R N 0.172 120.710 120.500 0.064 0.000 2.339 116 R HA -0.020 4.321 4.340 0.001 0.000 0.199 116 R C 0.226 176.564 176.300 0.063 0.000 1.018 116 R CA 0.304 56.439 56.100 0.057 0.000 1.036 116 R CB -0.002 30.334 30.300 0.061 0.000 0.899 116 R HN 0.378 nan 8.270 nan 0.000 0.473 117 Q N -0.034 119.805 119.800 0.065 0.000 2.468 117 Q HA -0.129 4.211 4.340 0.001 0.000 0.289 117 Q C -0.059 176.017 176.000 0.126 0.000 1.299 117 Q CA 0.584 56.434 55.803 0.078 0.000 0.838 117 Q CB -1.877 26.898 28.738 0.063 0.000 1.195 117 Q HN 0.320 nan 8.270 nan 0.000 0.456 118 V N -2.770 117.238 119.914 0.156 0.000 2.999 118 V HA -0.003 4.117 4.120 0.001 0.000 0.307 118 V C 1.184 177.460 176.094 0.303 0.000 1.084 118 V CA 0.449 62.869 62.300 0.200 0.000 1.155 118 V CB 0.926 32.865 31.823 0.193 0.000 0.975 118 V HN 0.145 nan 8.190 nan 0.000 0.490 119 D N 1.959 122.498 120.400 0.231 0.000 2.289 119 D HA 0.392 5.033 4.640 0.001 0.000 0.207 119 D C 0.637 176.929 176.300 -0.015 0.000 0.966 119 D CA 1.658 55.782 54.000 0.207 0.000 0.868 119 D CB 0.695 41.611 40.800 0.192 0.000 0.943 119 D HN 1.061 nan 8.370 nan 0.000 0.514 120 A N -0.328 122.419 122.820 -0.122 0.000 2.586 120 A HA 0.632 4.953 4.320 0.001 0.000 0.291 120 A C -1.685 175.769 177.584 -0.218 0.000 1.062 120 A CA -0.642 51.084 52.037 -0.519 0.000 0.666 120 A CB 0.900 19.685 19.000 -0.359 0.000 1.281 120 A HN -0.008 nan 8.150 nan 0.000 0.421 121 I N 0.756 121.173 120.570 -0.255 0.000 2.582 121 I HA 0.448 4.618 4.170 0.001 0.000 0.292 121 I C -1.112 174.949 176.117 -0.092 0.000 1.066 121 I CA -0.452 60.805 61.300 -0.071 0.000 1.053 121 I CB 2.072 40.090 38.000 0.029 0.000 1.241 121 I HN 0.526 nan 8.210 nan 0.000 0.421 122 I N 6.448 126.986 120.570 -0.053 0.000 2.354 122 I HA 0.489 4.660 4.170 0.001 0.000 0.292 122 I C -0.619 175.478 176.117 -0.034 0.000 0.989 122 I CA -0.752 60.520 61.300 -0.048 0.000 1.188 122 I CB 1.938 39.922 38.000 -0.027 0.000 1.342 122 I HN 0.222 nan 8.210 nan 0.000 0.457 123 V N 5.356 125.233 119.914 -0.062 0.000 2.760 123 V HA 0.471 4.592 4.120 0.001 0.000 0.309 123 V C -0.629 175.431 176.094 -0.056 0.000 1.077 123 V CA -0.233 62.032 62.300 -0.059 0.000 0.910 123 V CB 2.348 34.122 31.823 -0.082 0.000 1.008 123 V HN 0.723 nan 8.190 nan 0.000 0.424 124 S N 4.731 120.417 115.700 -0.023 0.000 2.434 124 S HA 0.409 4.879 4.470 0.001 0.000 0.318 124 S C -0.055 174.530 174.600 -0.026 0.000 1.062 124 S CA -0.047 58.159 58.200 0.010 0.000 1.116 124 S CB 0.405 63.676 63.200 0.119 0.000 0.977 124 S HN 1.051 nan 8.310 nan 0.000 0.480 125 T N 2.739 117.274 114.554 -0.031 0.000 2.910 125 T HA 0.299 4.650 4.350 0.001 0.000 0.293 125 T C 1.305 176.005 174.700 0.000 0.000 1.015 125 T CA -0.069 62.028 62.100 -0.005 0.000 1.094 125 T CB 0.716 69.586 68.868 0.003 0.000 0.968 125 T HN 0.747 nan 8.240 nan 0.000 0.521 126 S N 3.683 119.377 115.700 -0.010 0.000 2.540 126 S HA 0.331 4.802 4.470 0.001 0.000 0.218 126 S C 0.403 174.983 174.600 -0.033 0.000 0.977 126 S CA -0.496 57.688 58.200 -0.026 0.000 0.918 126 S CB -0.238 62.930 63.200 -0.053 0.000 0.806 126 S HN 0.559 nan 8.310 nan 0.000 0.496 127 L N 2.526 123.739 121.223 -0.017 0.000 2.360 127 L HA 0.575 4.916 4.340 0.001 0.000 0.271 127 L C -2.258 174.646 176.870 0.057 0.000 1.057 127 L CA -2.642 52.175 54.840 -0.037 0.000 0.803 127 L CB 1.140 43.150 42.059 -0.081 0.000 1.207 127 L HN 0.033 nan 8.230 nan 0.000 0.445 128 P HA 0.227 nan 4.420 nan 0.000 0.276 128 P C -2.304 175.095 177.300 0.165 0.000 1.261 128 P CA -1.500 61.673 63.100 0.121 0.000 0.800 128 P CB 0.185 31.960 31.700 0.125 0.000 1.066 129 P HA -0.264 nan 4.420 nan 0.000 0.229 129 P C 1.098 178.520 177.300 0.203 0.000 1.147 129 P CA 2.286 65.477 63.100 0.151 0.000 0.949 129 P CB -0.038 31.740 31.700 0.130 0.000 0.786 130 E N -3.936 116.387 120.200 0.206 0.000 2.606 130 E HA -0.012 4.339 4.350 0.001 0.000 0.224 130 E C 0.521 177.221 176.600 0.165 0.000 0.930 130 E CA -0.081 56.416 56.400 0.160 0.000 1.125 130 E CB -0.643 29.129 29.700 0.120 0.000 1.123 130 E HN 0.342 nan 8.360 nan 0.000 0.522 131 H N 3.958 123.110 119.070 0.137 0.000 2.848 131 H HA 0.082 4.639 4.556 0.001 0.000 0.341 131 H C -1.436 173.993 175.328 0.169 0.000 1.060 131 H CA -0.758 55.374 56.048 0.140 0.000 1.444 131 H CB 1.584 31.434 29.762 0.148 0.000 1.446 131 H HN -0.046 nan 8.280 nan 0.000 0.583 132 P HA -0.141 nan 4.420 nan 0.000 0.234 132 P C 1.458 178.820 177.300 0.103 0.000 1.167 132 P CA 0.459 63.526 63.100 -0.055 0.000 0.763 132 P CB -0.138 31.465 31.700 -0.162 0.000 0.835 133 F N 0.688 120.751 119.950 0.188 0.000 2.075 133 F HA -0.212 4.316 4.527 0.001 0.000 0.297 133 F C 1.992 177.818 175.800 0.043 0.000 1.113 133 F CA 1.694 59.747 58.000 0.088 0.000 1.218 133 F CB -0.860 38.154 39.000 0.023 0.000 0.984 133 F HN -0.225 nan 8.300 nan 0.000 0.472 134 Y N 0.291 120.799 120.300 0.346 0.000 2.516 134 Y HA -0.088 4.463 4.550 0.001 0.000 0.291 134 Y C 2.336 178.480 175.900 0.406 0.000 1.131 134 Y CA 0.627 58.950 58.100 0.372 0.000 1.281 134 Y CB -0.823 37.713 38.460 0.128 0.000 1.013 134 Y HN 0.115 nan 8.280 nan 0.000 0.554 135 Q N 0.420 120.425 119.800 0.342 0.000 2.308 135 Q HA -0.252 4.089 4.340 0.001 0.000 0.209 135 Q C 2.583 178.572 176.000 -0.017 0.000 0.985 135 Q CA 1.679 57.595 55.803 0.190 0.000 0.881 135 Q CB -0.652 28.140 28.738 0.089 0.000 0.917 135 Q HN 0.677 nan 8.270 nan 0.000 0.443 136 R N 0.257 120.606 120.500 -0.252 0.000 2.117 136 R HA -0.150 4.191 4.340 0.001 0.000 0.243 136 R C 1.606 177.552 176.300 -0.590 0.000 1.143 136 R CA 1.675 57.376 56.100 -0.664 0.000 0.968 136 R CB -1.319 28.140 30.300 -1.401 0.000 0.863 136 R HN 0.439 nan 8.270 nan 0.000 0.444 137 W N -0.663 120.711 121.300 0.123 0.000 3.239 137 W HA 0.505 5.166 4.660 0.001 0.000 0.368 137 W C 2.001 178.536 176.519 0.026 0.000 1.154 137 W CA -0.509 56.931 57.345 0.157 0.000 1.860 137 W CB -0.323 29.341 29.460 0.341 0.000 1.094 137 W HN 0.541 nan 8.180 nan 0.000 0.643 138 A N 1.654 124.516 122.820 0.069 0.000 1.892 138 A HA -0.218 4.103 4.320 0.001 0.000 0.218 138 A C 1.411 178.792 177.584 -0.339 0.000 1.188 138 A CA 1.615 53.461 52.037 -0.319 0.000 0.631 138 A CB -0.493 18.217 19.000 -0.482 0.000 0.822 138 A HN 0.136 nan 8.150 nan 0.000 0.447 139 N N 0.329 118.923 118.700 -0.176 0.000 2.541 139 N HA 0.141 4.882 4.740 0.001 0.000 0.297 139 N C -1.372 174.132 175.510 -0.009 0.000 1.503 139 N CA -0.058 52.940 53.050 -0.086 0.000 0.919 139 N CB 0.490 38.929 38.487 -0.080 0.000 1.305 139 N HN 0.540 nan 8.380 nan 0.000 0.501 140 D N 0.156 120.587 120.400 0.051 0.000 2.342 140 D HA 0.315 4.956 4.640 0.001 0.000 0.243 140 D C -1.624 174.774 176.300 0.162 0.000 1.019 140 D CA -1.666 52.417 54.000 0.139 0.000 0.864 140 D CB 2.948 43.911 40.800 0.272 0.000 1.315 140 D HN -0.090 nan 8.370 nan 0.000 0.468 141 P HA 0.013 nan 4.420 nan 0.000 0.222 141 P C 0.400 177.808 177.300 0.181 0.000 1.147 141 P CA 0.239 63.422 63.100 0.139 0.000 0.790 141 P CB -0.015 31.761 31.700 0.126 0.000 0.780 142 F N 2.648 122.671 119.950 0.122 0.000 2.533 142 F HA 0.209 4.737 4.527 0.001 0.000 0.378 142 F C -2.158 173.674 175.800 0.053 0.000 1.070 142 F CA -2.848 55.207 58.000 0.093 0.000 1.172 142 F CB 0.036 39.112 39.000 0.127 0.000 1.085 142 F HN -0.111 nan 8.300 nan 0.000 0.552 143 P HA 0.278 nan 4.420 nan 0.000 0.282 143 P C -0.770 176.258 177.300 -0.453 0.000 1.274 143 P CA 0.115 62.984 63.100 -0.384 0.000 0.770 143 P CB 0.694 32.213 31.700 -0.302 0.000 0.867 144 I N 3.678 124.191 120.570 -0.096 0.000 2.410 144 I HA 0.288 4.459 4.170 0.001 0.000 0.286 144 I C -0.521 175.628 176.117 0.052 0.000 1.009 144 I CA -0.966 60.319 61.300 -0.025 0.000 1.111 144 I CB 1.927 39.985 38.000 0.096 0.000 1.262 144 I HN -0.025 nan 8.210 nan 0.000 0.443 145 V N 5.600 125.486 119.914 -0.047 0.000 2.417 145 V HA 0.584 4.705 4.120 0.001 0.000 0.291 145 V C 0.438 176.492 176.094 -0.066 0.000 1.024 145 V CA -0.647 61.640 62.300 -0.023 0.000 0.861 145 V CB 1.647 33.446 31.823 -0.041 0.000 0.985 145 V HN 0.804 nan 8.190 nan 0.000 0.436 146 A N 4.849 127.633 122.820 -0.061 0.000 2.327 146 A HA 0.793 5.114 4.320 0.001 0.000 0.283 146 A C -0.807 176.759 177.584 -0.030 0.000 1.127 146 A CA -0.273 51.710 52.037 -0.089 0.000 0.810 146 A CB 0.767 19.701 19.000 -0.111 0.000 1.066 146 A HN 0.848 nan 8.150 nan 0.000 0.492 147 L N 1.919 123.135 121.223 -0.011 0.000 2.356 147 L HA 0.553 4.894 4.340 0.001 0.000 0.277 147 L C 0.137 177.038 176.870 0.052 0.000 0.996 147 L CA 0.293 55.152 54.840 0.032 0.000 0.822 147 L CB 0.960 43.063 42.059 0.074 0.000 1.256 147 L HN 0.931 nan 8.230 nan 0.000 0.413 148 D N 1.296 121.715 120.400 0.032 0.000 3.821 148 D HA -0.278 4.363 4.640 0.001 0.000 0.204 148 D C 0.438 176.751 176.300 0.022 0.000 1.303 148 D CA 2.100 56.116 54.000 0.026 0.000 2.340 148 D CB -0.375 40.460 40.800 0.058 0.000 1.233 148 D HN 0.611 nan 8.370 nan 0.000 0.420 149 R N 1.556 122.073 120.500 0.029 0.000 2.294 149 R HA 0.669 5.010 4.340 0.001 0.000 0.319 149 R C -0.605 175.690 176.300 -0.008 0.000 0.984 149 R CA 0.197 56.305 56.100 0.013 0.000 0.861 149 R CB 1.380 31.692 30.300 0.019 0.000 1.104 149 R HN 0.203 nan 8.270 nan 0.000 0.451 150 A N 5.147 127.970 122.820 0.005 0.000 2.388 150 A HA 0.374 4.695 4.320 0.001 0.000 0.257 150 A C -0.416 177.155 177.584 -0.021 0.000 1.095 150 A CA -0.470 51.569 52.037 0.003 0.000 0.791 150 A CB 0.276 19.298 19.000 0.036 0.000 1.029 150 A HN 0.736 nan 8.150 nan 0.000 0.489 151 L N 0.685 121.872 121.223 -0.060 0.000 2.400 151 L HA 0.258 4.598 4.340 0.001 0.000 0.264 151 L C 0.415 177.348 176.870 0.104 0.000 1.061 151 L CA -0.960 53.810 54.840 -0.117 0.000 0.799 151 L CB 0.689 42.427 42.059 -0.535 0.000 1.240 151 L HN 0.794 nan 8.230 nan 0.000 0.461 152 D N 0.594 121.127 120.400 0.222 0.000 2.662 152 D HA -0.106 4.534 4.640 0.001 0.000 0.237 152 D C 1.035 177.518 176.300 0.304 0.000 1.154 152 D CA 0.573 54.764 54.000 0.317 0.000 0.861 152 D CB 0.670 41.739 40.800 0.450 0.000 1.146 152 D HN 0.329 nan 8.370 nan 0.000 0.518 153 R N 2.768 123.363 120.500 0.158 0.000 2.241 153 R HA -0.076 4.265 4.340 0.001 0.000 0.224 153 R C 1.471 177.778 176.300 0.012 0.000 1.101 153 R CA 0.769 56.925 56.100 0.093 0.000 0.995 153 R CB 0.136 30.468 30.300 0.054 0.000 0.870 153 R HN 0.471 nan 8.270 nan 0.000 0.463 154 E N -0.433 119.725 120.200 -0.071 0.000 2.285 154 E HA -0.076 4.275 4.350 0.001 0.000 0.194 154 E C 0.990 177.276 176.600 -0.524 0.000 0.997 154 E CA 0.972 57.172 56.400 -0.333 0.000 0.845 154 E CB 0.246 29.653 29.700 -0.488 0.000 0.782 154 E HN 0.556 nan 8.360 nan 0.000 0.491 155 H N -2.240 116.826 119.070 -0.006 0.000 3.400 155 H HA 0.224 4.781 4.556 0.001 0.000 0.251 155 H C -0.051 174.979 175.328 -0.497 0.000 1.040 155 H CA 0.073 55.963 56.048 -0.264 0.000 1.175 155 H CB 0.686 30.221 29.762 -0.378 0.000 1.487 155 H HN -0.042 nan 8.280 nan 0.000 0.505 156 F N 0.857 120.886 119.950 0.132 0.000 2.577 156 F HA 0.409 4.937 4.527 0.001 0.000 0.318 156 F C 0.366 176.183 175.800 0.028 0.000 1.065 156 F CA -0.828 57.217 58.000 0.074 0.000 0.929 156 F CB 1.718 40.752 39.000 0.056 0.000 1.237 156 F HN -0.341 nan 8.300 nan 0.000 0.468 157 T N 1.243 115.912 114.554 0.193 0.000 2.799 157 T HA 0.509 4.860 4.350 0.001 0.000 0.286 157 T C -0.591 174.162 174.700 0.087 0.000 0.973 157 T CA -0.612 61.548 62.100 0.100 0.000 1.035 157 T CB 0.888 69.787 68.868 0.051 0.000 0.932 157 T HN 0.487 nan 8.240 nan 0.000 0.469 158 S N 2.166 117.902 115.700 0.060 0.000 2.519 158 S HA 0.467 4.938 4.470 0.001 0.000 0.309 158 S C -0.260 174.352 174.600 0.020 0.000 1.100 158 S CA -0.788 57.431 58.200 0.031 0.000 1.059 158 S CB 1.465 64.683 63.200 0.031 0.000 1.008 158 S HN 0.494 nan 8.310 nan 0.000 0.478 159 V N 4.404 124.323 119.914 0.009 0.000 2.334 159 V HA 0.488 4.609 4.120 0.001 0.000 0.267 159 V C 0.281 176.377 176.094 0.003 0.000 1.040 159 V CA -0.400 61.903 62.300 0.004 0.000 0.866 159 V CB 0.433 32.254 31.823 -0.002 0.000 1.019 159 V HN 0.749 nan 8.190 nan 0.000 0.468 160 V N 2.643 122.560 119.914 0.005 0.000 3.155 160 V HA 1.016 5.137 4.120 0.001 0.000 0.313 160 V C 0.534 176.629 176.094 0.002 0.000 1.162 160 V CA -0.491 61.811 62.300 0.004 0.000 1.048 160 V CB 1.672 33.503 31.823 0.013 0.000 1.092 160 V HN 0.744 nan 8.190 nan 0.000 0.447 161 G N -0.484 108.317 108.800 0.003 0.000 2.572 161 G HA2 0.556 4.516 3.960 0.001 0.000 0.261 161 G HA3 0.556 4.516 3.960 0.001 0.000 0.261 161 G C 0.180 175.100 174.900 0.034 0.000 1.197 161 G CA -0.260 44.849 45.100 0.015 0.000 0.870 161 G HN 1.803 nan 8.290 nan 0.000 0.548 162 A N 0.702 123.552 122.820 0.050 0.000 3.293 162 A HA 0.396 4.717 4.320 0.001 0.000 0.282 162 A C 0.922 178.576 177.584 0.117 0.000 1.394 162 A CA -0.250 51.827 52.037 0.067 0.000 1.118 162 A CB -0.113 18.916 19.000 0.048 0.000 1.133 162 A HN 0.507 nan 8.150 nan 0.000 0.627 163 D N -0.017 120.458 120.400 0.125 0.000 2.149 163 D HA -0.215 4.426 4.640 0.001 0.000 0.198 163 D C 1.889 178.334 176.300 0.241 0.000 0.990 163 D CA 1.716 55.835 54.000 0.198 0.000 0.839 163 D CB 0.024 40.867 40.800 0.072 0.000 0.948 163 D HN 0.724 nan 8.370 nan 0.000 0.460 164 Q N 0.155 120.060 119.800 0.175 0.000 2.050 164 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 164 Q C 1.161 177.282 176.000 0.201 0.000 0.980 164 Q CA 1.431 57.351 55.803 0.195 0.000 0.840 164 Q CB 0.153 28.986 28.738 0.158 0.000 0.898 164 Q HN 0.147 nan 8.270 nan 0.000 0.424 165 D N 0.471 120.963 120.400 0.154 0.000 2.144 165 D HA -0.134 4.507 4.640 0.001 0.000 0.200 165 D C 1.440 177.825 176.300 0.140 0.000 0.978 165 D CA 1.078 55.152 54.000 0.124 0.000 0.833 165 D CB -0.232 40.616 40.800 0.080 0.000 0.961 165 D HN 0.303 nan 8.370 nan 0.000 0.470 166 D N 0.550 121.048 120.400 0.163 0.000 2.097 166 D HA -0.095 4.546 4.640 0.001 0.000 0.195 166 D C 2.017 178.449 176.300 0.220 0.000 0.989 166 D CA 1.277 55.354 54.000 0.129 0.000 0.827 166 D CB -0.305 40.563 40.800 0.113 0.000 0.966 166 D HN 0.140 nan 8.370 nan 0.000 0.456 167 A N 0.874 123.983 122.820 0.482 0.000 1.933 167 A HA -0.149 4.171 4.320 0.001 0.000 0.218 167 A C 1.406 179.281 177.584 0.484 0.000 1.175 167 A CA 0.873 53.337 52.037 0.711 0.000 0.628 167 A CB -0.417 19.062 19.000 0.799 0.000 0.814 167 A HN 0.279 nan 8.150 nan 0.000 0.444 171 A N 0.167 123.316 122.820 0.548 0.000 1.972 171 A HA -0.159 4.162 4.320 0.001 0.000 0.219 171 A C 1.965 179.731 177.584 0.303 0.000 1.169 171 A CA 2.005 54.329 52.037 0.478 0.000 0.635 171 A CB -0.459 18.603 19.000 0.103 0.000 0.810 171 A HN 0.598 nan 8.150 nan 0.000 0.446 172 E N 0.300 120.583 120.200 0.138 0.000 2.106 172 E HA -0.154 4.197 4.350 0.001 0.000 0.192 172 E C 1.798 178.411 176.600 0.021 0.000 0.984 172 E CA 1.460 57.851 56.400 -0.015 0.000 0.806 172 E CB -0.165 29.522 29.700 -0.022 0.000 0.750 172 E HN 0.514 nan 8.360 nan 0.000 0.458 173 E N 0.118 120.391 120.200 0.121 0.000 2.106 173 E HA -0.132 4.219 4.350 0.001 0.000 0.192 173 E C 2.100 178.885 176.600 0.308 0.000 0.984 173 E CA 0.683 57.178 56.400 0.158 0.000 0.806 173 E CB -0.471 29.330 29.700 0.169 0.000 0.750 173 E HN 0.289 nan 8.360 nan 0.000 0.458 174 L N 1.370 122.834 121.223 0.400 0.000 2.083 174 L HA -0.104 4.236 4.340 0.001 0.000 0.209 174 L C 2.405 179.586 176.870 0.518 0.000 1.083 174 L CA 1.608 56.777 54.840 0.548 0.000 0.752 174 L CB -0.295 42.140 42.059 0.627 0.000 0.899 174 L HN -0.049 nan 8.230 nan 0.000 0.433 175 R N -0.370 120.256 120.500 0.210 0.000 2.200 175 R HA -0.177 4.164 4.340 0.001 0.000 0.234 175 R C 2.008 178.200 176.300 -0.180 0.000 1.127 175 R CA 1.368 57.252 56.100 -0.360 0.000 0.989 175 R CB -0.065 29.628 30.300 -1.012 0.000 0.869 175 R HN 0.411 nan 8.270 nan 0.000 0.459 176 K N -0.680 119.681 120.400 -0.065 0.000 2.365 176 K HA -0.046 4.274 4.320 0.001 0.000 0.199 176 K C -0.121 176.354 176.600 -0.209 0.000 1.045 176 K CA 0.341 56.525 56.287 -0.172 0.000 0.962 176 K CB 0.082 32.437 32.500 -0.242 0.000 0.759 176 K HN 0.012 nan 8.250 nan 0.000 0.469 177 F N 2.577 122.547 119.950 0.034 0.000 2.412 177 F HA 0.133 4.661 4.527 0.001 0.000 0.348 177 F C -1.642 174.204 175.800 0.076 0.000 1.102 177 F CA -2.746 55.295 58.000 0.067 0.000 1.196 177 F CB 0.270 39.335 39.000 0.108 0.000 1.144 177 F HN -0.073 nan 8.300 nan 0.000 0.541 178 P HA 0.358 nan 4.420 nan 0.000 0.276 178 P C -1.343 176.085 177.300 0.213 0.000 1.243 178 P CA -0.113 63.084 63.100 0.163 0.000 0.768 178 P CB 1.142 32.911 31.700 0.115 0.000 0.856 179 A N 2.536 125.482 122.820 0.210 0.000 2.518 179 A HA 0.226 4.547 4.320 0.001 0.000 0.295 179 A C 0.679 178.393 177.584 0.217 0.000 1.052 179 A CA -0.521 51.649 52.037 0.222 0.000 0.824 179 A CB 0.832 19.997 19.000 0.274 0.000 1.325 179 A HN 0.540 nan 8.150 nan 0.000 0.394 180 E N 1.587 121.898 120.200 0.185 0.000 2.086 180 E HA 0.007 4.358 4.350 0.001 0.000 0.190 180 E C 0.085 176.813 176.600 0.214 0.000 0.975 180 E CA 1.308 57.814 56.400 0.177 0.000 0.813 180 E CB 0.247 30.033 29.700 0.144 0.000 0.768 180 E HN 0.605 nan 8.360 nan 0.000 0.457 181 T N 1.560 116.253 114.554 0.231 0.000 2.770 181 T HA 0.393 4.744 4.350 0.001 0.000 0.297 181 T C -0.920 173.947 174.700 0.279 0.000 0.997 181 T CA -0.512 61.767 62.100 0.298 0.000 0.949 181 T CB 1.604 70.645 68.868 0.290 0.000 0.941 181 T HN -0.128 nan 8.240 nan 0.000 0.457 182 V N 5.046 125.123 119.914 0.270 0.000 2.417 182 V HA 0.562 4.683 4.120 0.001 0.000 0.291 182 V C -0.534 175.591 176.094 0.053 0.000 1.024 182 V CA -0.937 61.438 62.300 0.123 0.000 0.861 182 V CB 1.636 33.460 31.823 0.001 0.000 0.985 182 V HN 0.638 nan 8.190 nan 0.000 0.436 183 L N 5.547 126.725 121.223 -0.075 0.000 2.333 183 L HA 0.571 4.912 4.340 0.001 0.000 0.280 183 L C -1.190 175.455 176.870 -0.375 0.000 1.004 183 L CA -0.467 54.215 54.840 -0.263 0.000 0.820 183 L CB 1.400 43.201 42.059 -0.429 0.000 1.247 183 L HN 0.653 nan 8.230 nan 0.000 0.416 184 Y N 5.943 125.827 120.300 -0.692 0.000 2.353 184 Y HA 0.618 5.169 4.550 0.001 0.000 0.340 184 Y C -1.376 174.181 175.900 -0.572 0.000 0.972 184 Y CA -0.770 56.883 58.100 -0.746 0.000 1.157 184 Y CB 1.410 39.059 38.460 -1.351 0.000 1.157 184 Y HN 0.645 nan 8.280 nan 0.000 0.495 185 L N 7.238 128.104 121.223 -0.597 0.000 2.319 185 L HA 0.856 5.197 4.340 0.001 0.000 0.281 185 L C -0.266 176.270 176.870 -0.557 0.000 1.005 185 L CA 0.007 54.539 54.840 -0.513 0.000 0.828 185 L CB 0.969 42.748 42.059 -0.467 0.000 1.227 185 L HN 0.761 nan 8.230 nan 0.000 0.415 186 G N 2.996 111.448 108.800 -0.579 0.000 3.211 186 G HA2 0.922 4.883 3.960 0.001 0.000 0.262 186 G HA3 0.922 4.883 3.960 0.001 0.000 0.262 186 G C -1.698 172.995 174.900 -0.345 0.000 1.352 186 G CA -0.267 44.568 45.100 -0.442 0.000 1.004 186 G HN 0.987 nan 8.290 nan 0.000 0.559 187 A N -1.550 121.150 122.820 -0.201 0.000 2.606 187 A HA 0.662 4.983 4.320 0.001 0.000 0.293 187 A C -0.286 177.210 177.584 -0.146 0.000 1.082 187 A CA -0.610 51.243 52.037 -0.307 0.000 0.685 187 A CB 0.601 19.002 19.000 -0.998 0.000 1.284 187 A HN 1.640 nan 8.150 nan 0.000 0.408 188 L N 0.010 121.178 121.223 -0.092 0.000 3.826 188 L HA -0.152 4.188 4.340 0.001 0.000 0.566 188 L C -1.348 175.506 176.870 -0.027 0.000 1.217 188 L CA 0.173 54.984 54.840 -0.047 0.000 0.823 188 L CB -1.015 41.044 42.059 0.001 0.000 1.381 188 L HN 0.724 nan 8.230 nan 0.000 0.825 189 P HA -0.153 nan 4.420 nan 0.000 0.225 189 P C 0.993 178.243 177.300 -0.083 0.000 1.148 189 P CA 1.201 64.056 63.100 -0.410 0.000 0.779 189 P CB 0.262 31.344 31.700 -1.030 0.000 0.780 190 E N -0.481 119.707 120.200 -0.020 0.000 2.481 190 E HA 0.090 4.441 4.350 0.001 0.000 0.195 190 E C 0.909 177.645 176.600 0.227 0.000 1.047 190 E CA 0.063 56.510 56.400 0.077 0.000 0.867 190 E CB 0.082 29.795 29.700 0.021 0.000 0.858 190 E HN 0.394 nan 8.360 nan 0.000 0.513 191 L N 0.702 122.045 121.223 0.200 0.000 2.395 191 L HA 0.081 4.422 4.340 0.001 0.000 0.269 191 L C 1.842 178.733 176.870 0.035 0.000 1.133 191 L CA -0.228 54.718 54.840 0.178 0.000 0.812 191 L CB 1.253 43.382 42.059 0.116 0.000 1.125 191 L HN -0.018 nan 8.230 nan 0.000 0.452 192 S N 1.592 117.242 115.700 -0.084 0.000 2.372 192 S HA -0.204 4.266 4.470 0.001 0.000 0.227 192 S C 1.728 175.602 174.600 -1.210 0.000 1.044 192 S CA 1.954 59.484 58.200 -1.117 0.000 1.050 192 S CB -0.067 62.998 63.200 -0.225 0.000 0.901 192 S HN 0.568 nan 8.310 nan 0.000 0.447 193 V N 1.022 120.649 119.914 -0.478 0.000 2.392 193 V HA -0.154 3.967 4.120 0.001 0.000 0.249 193 V C 2.171 178.102 176.094 -0.272 0.000 1.059 193 V CA 2.686 64.792 62.300 -0.324 0.000 1.051 193 V CB -0.775 30.916 31.823 -0.221 0.000 0.658 193 V HN 0.601 nan 8.190 nan 0.000 0.455 194 S N 0.998 116.604 115.700 -0.157 0.000 2.357 194 S HA -0.103 4.368 4.470 0.001 0.000 0.221 194 S C 1.696 176.357 174.600 0.103 0.000 1.031 194 S CA 1.674 59.934 58.200 0.101 0.000 0.982 194 S CB -0.554 62.788 63.200 0.237 0.000 0.853 194 S HN 0.865 nan 8.310 nan 0.000 0.458 195 F N 2.090 122.108 119.950 0.113 0.000 2.186 195 F HA 0.165 4.692 4.527 0.001 0.000 0.299 195 F C 1.763 177.623 175.800 0.101 0.000 1.090 195 F CA 0.436 58.483 58.000 0.079 0.000 1.307 195 F CB -1.166 37.847 39.000 0.022 0.000 1.019 195 F HN 0.024 nan 8.300 nan 0.000 0.489 196 L N 0.379 121.572 121.223 -0.050 0.000 2.042 196 L HA -0.162 4.179 4.340 0.001 0.000 0.210 196 L C 2.830 179.800 176.870 0.167 0.000 1.076 196 L CA 1.637 56.538 54.840 0.102 0.000 0.749 196 L CB -0.707 41.320 42.059 -0.054 0.000 0.893 196 L HN 0.103 nan 8.230 nan 0.000 0.432 197 R N -0.274 120.307 120.500 0.134 0.000 2.075 197 R HA -0.177 4.164 4.340 0.001 0.000 0.232 197 R C 2.253 178.808 176.300 0.425 0.000 1.126 197 R CA 1.325 57.587 56.100 0.270 0.000 0.963 197 R CB -0.283 30.064 30.300 0.078 0.000 0.858 197 R HN 0.387 nan 8.270 nan 0.000 0.435 198 E N 0.629 121.055 120.200 0.376 0.000 2.077 198 E HA -0.282 4.069 4.350 0.001 0.000 0.193 198 E C 2.031 178.763 176.600 0.220 0.000 0.989 198 E CA 1.328 57.878 56.400 0.251 0.000 0.800 198 E CB 0.165 29.926 29.700 0.101 0.000 0.746 198 E HN 0.104 nan 8.360 nan 0.000 0.452 199 Q N 0.040 119.971 119.800 0.218 0.000 2.079 199 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 199 Q C 1.940 178.061 176.000 0.202 0.000 0.974 199 Q CA 1.962 57.872 55.803 0.179 0.000 0.840 199 Q CB -0.792 28.052 28.738 0.177 0.000 0.898 199 Q HN 0.320 nan 8.270 nan 0.000 0.430 200 G N -0.177 108.772 108.800 0.248 0.000 2.459 200 G HA2 -0.305 3.656 3.960 0.001 0.000 0.217 200 G HA3 -0.305 3.656 3.960 0.001 0.000 0.217 200 G C 1.337 176.393 174.900 0.260 0.000 1.183 200 G CA 0.807 46.059 45.100 0.254 0.000 0.776 200 G HN 0.466 nan 8.290 nan 0.000 0.552 201 F N 1.563 121.598 119.950 0.142 0.000 2.069 201 F HA -0.068 4.460 4.527 0.001 0.000 0.298 201 F C 2.946 178.825 175.800 0.132 0.000 1.113 201 F CA 1.918 59.930 58.000 0.019 0.000 1.214 201 F CB -0.126 38.761 39.000 -0.189 0.000 0.978 201 F HN -0.011 nan 8.300 nan 0.000 0.474 202 R N -0.593 120.100 120.500 0.321 0.000 2.096 202 R HA -0.129 4.212 4.340 0.001 0.000 0.235 202 R C 2.126 178.510 176.300 0.140 0.000 1.127 202 R CA 1.804 58.050 56.100 0.245 0.000 0.968 202 R CB -0.902 29.507 30.300 0.180 0.000 0.861 202 R HN 0.296 nan 8.270 nan 0.000 0.440 203 T N 0.926 115.549 114.554 0.115 0.000 2.684 203 T HA -0.178 4.172 4.350 0.001 0.000 0.267 203 T C 1.935 176.660 174.700 0.041 0.000 1.036 203 T CA 1.597 63.743 62.100 0.076 0.000 1.148 203 T CB -0.264 68.652 68.868 0.080 0.000 0.863 203 T HN 0.395 nan 8.240 nan 0.000 0.436 204 A N 0.040 122.878 122.820 0.029 0.000 1.972 204 A HA -0.074 4.247 4.320 0.001 0.000 0.219 204 A C 1.630 179.124 177.584 -0.150 0.000 1.169 204 A CA 1.090 53.097 52.037 -0.049 0.000 0.635 204 A CB -0.794 18.188 19.000 -0.031 0.000 0.810 204 A HN 0.686 nan 8.150 nan 0.000 0.446 205 W N 0.696 121.829 121.300 -0.278 0.000 3.330 205 W HA 0.189 4.850 4.660 0.001 0.000 0.348 205 W C 1.975 178.446 176.519 -0.081 0.000 1.205 205 W CA 0.178 57.386 57.345 -0.227 0.000 1.841 205 W CB 0.335 29.572 29.460 -0.372 0.000 1.084 205 W HN 0.477 nan 8.180 nan 0.000 0.665 206 K N -0.340 120.110 120.400 0.083 0.000 2.063 206 K HA -0.157 4.164 4.320 0.001 0.000 0.208 206 K C 0.305 176.935 176.600 0.051 0.000 1.048 206 K CA 1.772 58.103 56.287 0.073 0.000 0.928 206 K CB -0.352 32.174 32.500 0.043 0.000 0.713 206 K HN 0.051 nan 8.250 nan 0.000 0.442 207 D N 1.105 121.509 120.400 0.007 0.000 2.368 207 D HA 0.054 4.695 4.640 0.001 0.000 0.218 207 D C -0.397 175.896 176.300 -0.011 0.000 1.112 207 D CA 0.058 54.056 54.000 -0.003 0.000 0.834 207 D CB 0.091 40.876 40.800 -0.024 0.000 0.953 207 D HN 0.259 nan 8.370 nan 0.000 0.505 208 D N 1.840 122.237 120.400 -0.005 0.000 2.308 208 D HA 0.057 4.697 4.640 0.001 0.000 0.251 208 D C -1.255 175.098 176.300 0.088 0.000 1.127 208 D CA -1.460 52.535 54.000 -0.008 0.000 0.876 208 D CB 2.418 43.161 40.800 -0.094 0.000 1.176 208 D HN -0.063 nan 8.370 nan 0.000 0.446 209 P HA -0.001 nan 4.420 nan 0.000 0.229 209 P C 0.118 177.494 177.300 0.127 0.000 1.160 209 P CA 0.316 63.467 63.100 0.085 0.000 0.777 209 P CB 0.483 32.217 31.700 0.057 0.000 0.814 210 R N 1.156 121.769 120.500 0.188 0.000 2.438 210 R HA 0.235 4.575 4.340 0.001 0.000 0.287 210 R C 0.265 176.687 176.300 0.202 0.000 1.077 210 R CA -0.142 56.089 56.100 0.217 0.000 1.034 210 R CB 0.504 30.997 30.300 0.321 0.000 0.993 210 R HN 0.192 nan 8.270 nan 0.000 0.459 211 E N 1.902 122.171 120.200 0.114 0.000 2.194 211 E HA 0.129 4.480 4.350 0.001 0.000 0.284 211 E C -0.614 175.957 176.600 -0.047 0.000 1.035 211 E CA -0.428 56.004 56.400 0.054 0.000 0.836 211 E CB 1.461 31.162 29.700 0.003 0.000 1.070 211 E HN 0.200 nan 8.360 nan 0.000 0.401 212 V N 3.843 123.730 119.914 -0.044 0.000 2.546 212 V HA 0.063 4.184 4.120 0.001 0.000 0.284 212 V C -0.184 175.715 176.094 -0.325 0.000 1.050 212 V CA -0.409 61.733 62.300 -0.264 0.000 0.981 212 V CB 0.569 32.116 31.823 -0.461 0.000 0.990 212 V HN 0.662 nan 8.190 nan 0.000 0.474 213 H N 4.141 123.105 119.070 -0.177 0.000 2.620 213 H HA 0.447 5.004 4.556 0.001 0.000 0.313 213 H C -0.783 174.358 175.328 -0.311 0.000 1.075 213 H CA 0.109 56.133 56.048 -0.040 0.000 1.397 213 H CB 0.441 30.300 29.762 0.162 0.000 1.446 213 H HN 0.489 nan 8.280 nan 0.000 0.493 214 F N 3.033 123.010 119.950 0.045 0.000 2.436 214 F HA 0.345 4.873 4.527 0.002 0.000 0.340 214 F C -0.532 175.245 175.800 -0.038 0.000 1.113 214 F CA -0.862 57.102 58.000 -0.060 0.000 1.022 214 F CB 1.234 40.184 39.000 -0.084 0.000 1.128 214 F HN 0.299 nan 8.300 nan 0.000 0.466 215 L N 4.544 125.737 121.223 -0.049 0.000 2.438 215 L HA 0.538 4.879 4.340 0.001 0.000 0.270 215 L C -2.028 174.704 176.870 -0.230 0.000 0.972 215 L CA -0.783 53.994 54.840 -0.106 0.000 0.831 215 L CB 1.284 43.147 42.059 -0.327 0.000 1.273 215 L HN 0.467 nan 8.230 nan 0.000 0.405 216 Y N 3.652 123.961 120.300 0.016 0.000 2.326 216 Y HA 0.760 5.311 4.550 0.002 0.000 0.331 216 Y C 0.466 176.334 175.900 -0.055 0.000 0.962 216 Y CA -0.371 57.719 58.100 -0.017 0.000 1.167 216 Y CB 2.012 40.474 38.460 0.004 0.000 1.148 216 Y HN 0.792 nan 8.280 nan 0.000 0.463 217 A N 2.115 124.940 122.820 0.007 0.000 2.287 217 A HA 0.207 4.528 4.320 0.001 0.000 0.273 217 A C 0.919 178.482 177.584 -0.034 0.000 1.091 217 A CA -0.361 51.656 52.037 -0.033 0.000 0.817 217 A CB 0.299 19.236 19.000 -0.105 0.000 1.069 217 A HN 0.897 nan 8.150 nan 0.000 0.492 218 N N -0.424 118.258 118.700 -0.031 0.000 2.521 218 N HA 0.021 4.762 4.740 0.001 0.000 0.188 218 N C -0.061 175.418 175.510 -0.053 0.000 1.146 218 N CA 0.831 53.864 53.050 -0.029 0.000 0.893 218 N CB -0.213 38.270 38.487 -0.007 0.000 0.975 218 N HN 0.746 nan 8.380 nan 0.000 0.451 219 S N -2.408 113.233 115.700 -0.099 0.000 2.595 219 S HA 0.277 4.748 4.470 0.001 0.000 0.270 219 S C -1.410 173.099 174.600 -0.152 0.000 1.145 219 S CA -1.069 57.078 58.200 -0.088 0.000 0.825 219 S CB -0.080 63.119 63.200 -0.003 0.000 1.107 219 S HN 0.021 nan 8.310 nan 0.000 0.461 220 Y N 1.104 121.401 120.300 -0.005 0.000 2.623 220 Y HA 0.466 5.016 4.550 0.001 0.000 0.341 220 Y C 0.565 176.443 175.900 -0.037 0.000 1.292 220 Y CA 0.123 58.206 58.100 -0.028 0.000 1.840 220 Y CB -0.255 38.191 38.460 -0.024 0.000 1.865 220 Y HN 0.589 nan 8.280 nan 0.000 0.440 221 E N 0.202 120.426 120.200 0.041 0.000 2.308 221 E HA 0.259 4.610 4.350 0.001 0.000 0.275 221 E C 0.483 177.061 176.600 -0.037 0.000 0.890 221 E CA -0.825 55.581 56.400 0.010 0.000 0.754 221 E CB 1.951 31.657 29.700 0.009 0.000 1.207 221 E HN 0.385 nan 8.360 nan 0.000 0.426 222 R N 2.438 122.904 120.500 -0.057 0.000 2.112 222 R HA -0.260 4.080 4.340 0.001 0.000 0.242 222 R C 1.770 178.032 176.300 -0.063 0.000 1.137 222 R CA 2.352 58.398 56.100 -0.090 0.000 0.944 222 R CB 0.096 30.336 30.300 -0.100 0.000 0.857 222 R HN 0.676 nan 8.270 nan 0.000 0.435 223 E N -0.582 119.595 120.200 -0.039 0.000 2.077 223 E HA -0.184 4.166 4.350 0.001 0.000 0.193 223 E C 1.804 178.395 176.600 -0.015 0.000 0.989 223 E CA 1.146 57.532 56.400 -0.022 0.000 0.800 223 E CB -0.106 29.586 29.700 -0.014 0.000 0.746 223 E HN 0.515 nan 8.360 nan 0.000 0.452 224 A N 1.213 124.020 122.820 -0.020 0.000 1.877 224 A HA -0.113 4.208 4.320 0.001 0.000 0.216 224 A C 2.416 179.988 177.584 -0.020 0.000 1.186 224 A CA 1.834 53.860 52.037 -0.017 0.000 0.620 224 A CB -0.877 18.107 19.000 -0.026 0.000 0.822 224 A HN 0.411 nan 8.150 nan 0.000 0.443 225 A N -0.094 122.698 122.820 -0.047 0.000 1.908 225 A HA 0.116 4.436 4.320 0.001 0.000 0.218 225 A C 2.529 180.115 177.584 0.002 0.000 1.181 225 A CA 2.303 54.303 52.037 -0.061 0.000 0.627 225 A CB -1.113 17.809 19.000 -0.130 0.000 0.818 225 A HN 1.108 nan 8.150 nan 0.000 0.445 226 A N -0.714 122.108 122.820 0.003 0.000 1.883 226 A HA -0.257 4.063 4.320 0.001 0.000 0.217 226 A C 2.148 179.788 177.584 0.094 0.000 1.186 226 A CA 1.800 53.874 52.037 0.062 0.000 0.624 226 A CB -0.669 18.345 19.000 0.023 0.000 0.822 226 A HN 0.666 nan 8.150 nan 0.000 0.444 227 Q N -1.329 118.503 119.800 0.052 0.000 2.084 227 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 227 Q C 2.123 178.164 176.000 0.068 0.000 0.978 227 Q CA 1.486 57.318 55.803 0.049 0.000 0.844 227 Q CB -0.307 28.448 28.738 0.029 0.000 0.898 227 Q HN 0.578 nan 8.270 nan 0.000 0.426 228 L N -0.129 121.140 121.223 0.075 0.000 2.072 228 L HA -0.108 4.233 4.340 0.001 0.000 0.205 228 L C 2.010 178.976 176.870 0.159 0.000 1.079 228 L CA 1.469 56.365 54.840 0.093 0.000 0.752 228 L CB -0.507 41.586 42.059 0.057 0.000 0.906 228 L HN 0.125 nan 8.230 nan 0.000 0.436 229 F N 0.599 120.545 119.950 -0.006 0.000 2.146 229 F HA -0.181 4.347 4.527 0.001 0.000 0.298 229 F C 2.482 178.355 175.800 0.121 0.000 1.096 229 F CA 1.959 59.970 58.000 0.018 0.000 1.275 229 F CB -0.355 38.603 39.000 -0.071 0.000 1.008 229 F HN 0.285 nan 8.300 nan 0.000 0.480 230 E N 0.166 120.376 120.200 0.017 0.000 2.070 230 E HA -0.340 4.011 4.350 0.001 0.000 0.197 230 E C 2.227 178.790 176.600 -0.061 0.000 1.004 230 E CA 1.742 58.097 56.400 -0.075 0.000 0.805 230 E CB -0.164 29.540 29.700 0.006 0.000 0.744 230 E HN 0.271 nan 8.360 nan 0.000 0.451 231 K N -0.114 120.296 120.400 0.017 0.000 2.057 231 K HA -0.195 4.126 4.320 0.001 0.000 0.207 231 K C 1.675 178.314 176.600 0.064 0.000 1.049 231 K CA 1.675 57.983 56.287 0.036 0.000 0.931 231 K CB -0.553 31.986 32.500 0.066 0.000 0.714 231 K HN 0.304 nan 8.250 nan 0.000 0.440 232 W N 0.810 122.048 121.300 -0.103 0.000 2.338 232 W HA -0.143 4.518 4.660 0.001 0.000 0.304 232 W C 1.194 177.656 176.519 -0.095 0.000 1.212 232 W CA 1.472 58.768 57.345 -0.081 0.000 1.264 232 W CB -0.111 29.262 29.460 -0.145 0.000 1.142 232 W HN 0.043 nan 8.180 nan 0.000 0.512 233 L N 0.620 121.781 121.223 -0.103 0.000 2.353 233 L HA -0.189 4.152 4.340 0.001 0.000 0.220 233 L C 2.207 178.942 176.870 -0.225 0.000 1.133 233 L CA 1.298 55.987 54.840 -0.251 0.000 0.798 233 L CB -0.732 41.138 42.059 -0.314 0.000 0.922 233 L HN 0.080 nan 8.230 nan 0.000 0.445 234 E N -0.375 119.724 120.200 -0.168 0.000 2.160 234 E HA -0.200 4.151 4.350 0.001 0.000 0.195 234 E C 1.606 178.082 176.600 -0.205 0.000 0.991 234 E CA 1.813 58.125 56.400 -0.147 0.000 0.810 234 E CB 0.036 29.679 29.700 -0.095 0.000 0.742 234 E HN 0.587 nan 8.360 nan 0.000 0.466 235 T N -3.001 111.370 114.554 -0.304 0.000 3.058 235 T HA 0.121 4.472 4.350 0.001 0.000 0.278 235 T C 0.282 174.510 174.700 -0.787 0.000 0.974 235 T CA -0.473 61.358 62.100 -0.450 0.000 0.893 235 T CB 0.234 68.850 68.868 -0.419 0.000 1.138 235 T HN -0.002 nan 8.240 nan 0.000 0.529 236 H N 1.705 120.334 119.070 -0.735 0.000 2.747 236 H HA 0.511 5.068 4.556 0.001 0.000 0.371 236 H C -2.643 172.301 175.328 -0.641 0.000 1.161 236 H CA -1.735 53.742 56.048 -0.952 0.000 1.167 236 H CB 2.366 30.817 29.762 -2.184 0.000 1.732 236 H HN 0.130 nan 8.280 nan 0.000 0.544 240 Q N -0.020 119.877 119.800 0.160 0.000 2.356 240 Q HA 0.584 4.924 4.340 0.001 0.000 0.205 240 Q C 0.509 176.578 176.000 0.115 0.000 0.901 240 Q CA 0.816 56.697 55.803 0.130 0.000 0.938 240 Q CB 0.604 29.427 28.738 0.143 0.000 1.081 240 Q HN 0.640 nan 8.270 nan 0.000 0.517 241 A N 0.672 123.570 122.820 0.130 0.000 2.398 241 A HA 0.688 5.009 4.320 0.001 0.000 0.301 241 A C -1.764 175.857 177.584 0.061 0.000 1.041 241 A CA -0.646 51.462 52.037 0.119 0.000 0.711 241 A CB 1.154 20.308 19.000 0.256 0.000 1.240 241 A HN 0.148 nan 8.150 nan 0.000 0.420 242 L N 2.176 123.406 121.223 0.011 0.000 2.381 242 L HA 0.816 5.157 4.340 0.001 0.000 0.274 242 L C -1.742 175.118 176.870 -0.017 0.000 0.988 242 L CA -0.486 54.309 54.840 -0.074 0.000 0.824 242 L CB 1.420 43.380 42.059 -0.165 0.000 1.263 242 L HN 0.620 nan 8.230 nan 0.000 0.410 243 F N 4.127 123.925 119.950 -0.253 0.000 2.402 243 F HA 0.699 5.227 4.527 0.001 0.000 0.355 243 F C -0.220 175.298 175.800 -0.471 0.000 1.123 243 F CA -0.136 57.706 58.000 -0.262 0.000 1.021 243 F CB 1.520 40.375 39.000 -0.243 0.000 1.160 243 F HN 0.647 nan 8.300 nan 0.000 0.451 244 T N 0.531 114.727 114.554 -0.598 0.000 2.807 244 T HA 0.268 4.618 4.350 0.001 0.000 0.279 244 T C 0.731 175.162 174.700 -0.449 0.000 0.993 244 T CA -0.188 61.622 62.100 -0.483 0.000 0.970 244 T CB 1.395 70.069 68.868 -0.324 0.000 0.950 244 T HN 0.617 nan 8.240 nan 0.000 0.441 245 T N -0.984 113.367 114.554 -0.338 0.000 3.148 245 T HA 0.289 4.640 4.350 0.001 0.000 0.253 245 T C 0.723 175.336 174.700 -0.145 0.000 1.134 245 T CA 0.182 62.127 62.100 -0.258 0.000 1.051 245 T CB -0.397 68.385 68.868 -0.142 0.000 0.959 245 T HN 1.022 nan 8.240 nan 0.000 0.525 246 S N -0.711 114.974 115.700 -0.025 0.000 2.537 246 S HA 0.481 4.952 4.470 0.001 0.000 0.271 246 S C -0.082 174.555 174.600 0.063 0.000 1.148 246 S CA -0.898 57.329 58.200 0.045 0.000 0.868 246 S CB 0.801 64.036 63.200 0.057 0.000 1.115 246 S HN -0.010 nan 8.310 nan 0.000 0.461 247 F N 3.341 123.273 119.950 -0.030 0.000 2.216 247 F HA 0.146 4.674 4.527 0.001 0.000 0.300 247 F C 2.313 178.083 175.800 -0.050 0.000 1.085 247 F CA 1.897 59.868 58.000 -0.049 0.000 1.326 247 F CB -0.771 38.206 39.000 -0.039 0.000 1.027 247 F HN 0.851 nan 8.300 nan 0.000 0.497 248 A N 0.690 123.426 122.820 -0.140 0.000 1.908 248 A HA -0.163 4.158 4.320 0.001 0.000 0.218 248 A C 2.331 179.778 177.584 -0.227 0.000 1.181 248 A CA 1.923 53.840 52.037 -0.199 0.000 0.627 248 A CB -1.156 17.825 19.000 -0.031 0.000 0.818 248 A HN 0.487 nan 8.150 nan 0.000 0.445 249 L N -1.245 119.882 121.223 -0.159 0.000 2.056 249 L HA -0.154 4.187 4.340 0.001 0.000 0.207 249 L C 2.551 179.245 176.870 -0.293 0.000 1.078 249 L CA 1.168 55.890 54.840 -0.197 0.000 0.749 249 L CB -0.624 41.329 42.059 -0.177 0.000 0.901 249 L HN 0.458 nan 8.230 nan 0.000 0.433 250 L N -0.073 120.955 121.223 -0.325 0.000 2.042 250 L HA -0.247 4.094 4.340 0.001 0.000 0.210 250 L C 2.584 179.207 176.870 -0.411 0.000 1.076 250 L CA 1.745 56.371 54.840 -0.357 0.000 0.749 250 L CB -0.551 41.352 42.059 -0.261 0.000 0.893 250 L HN 0.245 nan 8.230 nan 0.000 0.432 251 Q N -0.659 118.808 119.800 -0.556 0.000 2.112 251 Q HA -0.185 4.155 4.340 0.001 0.000 0.206 251 Q C 2.094 177.933 176.000 -0.270 0.000 0.987 251 Q CA 1.540 57.069 55.803 -0.456 0.000 0.858 251 Q CB -0.625 27.815 28.738 -0.497 0.000 0.905 251 Q HN 0.720 nan 8.270 nan 0.000 0.420 252 G N 0.382 109.038 108.800 -0.240 0.000 2.408 252 G HA2 -0.097 3.864 3.960 0.001 0.000 0.217 252 G HA3 -0.097 3.864 3.960 0.001 0.000 0.217 252 G C 0.896 175.703 174.900 -0.155 0.000 1.150 252 G CA 0.257 45.265 45.100 -0.153 0.000 0.776 252 G HN 0.110 nan 8.290 nan 0.000 0.542 256 V N 1.585 121.547 119.914 0.081 0.000 2.358 256 V HA -0.168 3.953 4.120 0.001 0.000 0.246 256 V C 2.329 178.504 176.094 0.135 0.000 1.047 256 V CA 2.570 64.955 62.300 0.142 0.000 1.035 256 V CB -0.645 31.362 31.823 0.307 0.000 0.658 256 V HN 0.261 nan 8.190 nan 0.000 0.452 257 T N 0.372 115.020 114.554 0.157 0.000 2.737 257 T HA -0.084 4.267 4.350 0.001 0.000 0.265 257 T C 1.913 176.655 174.700 0.069 0.000 1.038 257 T CA 1.414 63.594 62.100 0.134 0.000 1.144 257 T CB -0.276 68.668 68.868 0.128 0.000 0.866 257 T HN 0.269 nan 8.240 nan 0.000 0.434 258 L N 0.182 121.429 121.223 0.041 0.000 2.093 258 L HA -0.064 4.276 4.340 0.001 0.000 0.208 258 L C 2.862 179.746 176.870 0.023 0.000 1.085 258 L CA 1.166 56.020 54.840 0.024 0.000 0.755 258 L CB -0.321 41.742 42.059 0.007 0.000 0.904 258 L HN 0.079 nan 8.230 nan 0.000 0.435 259 R N -0.251 120.264 120.500 0.025 0.000 2.092 259 R HA -0.082 4.259 4.340 0.001 0.000 0.231 259 R C 2.314 178.627 176.300 0.022 0.000 1.119 259 R CA 1.133 57.245 56.100 0.020 0.000 0.970 259 R CB -0.383 29.928 30.300 0.018 0.000 0.864 259 R HN 0.194 nan 8.270 nan 0.000 0.440 260 R N 0.025 120.544 120.500 0.032 0.000 2.062 260 R HA -0.042 4.298 4.340 0.001 0.000 0.231 260 R C 0.807 177.122 176.300 0.025 0.000 1.136 260 R CA 1.782 57.898 56.100 0.027 0.000 0.948 260 R CB 0.032 30.352 30.300 0.034 0.000 0.845 260 R HN 0.195 nan 8.270 nan 0.000 0.430 261 D N -2.165 118.254 120.400 0.032 0.000 2.407 261 D HA 0.158 4.799 4.640 0.001 0.000 0.208 261 D C 0.985 177.301 176.300 0.025 0.000 1.083 261 D CA 0.819 54.837 54.000 0.030 0.000 0.844 261 D CB 1.042 41.866 40.800 0.039 0.000 0.967 261 D HN 0.399 nan 8.370 nan 0.000 0.506 262 G N 1.880 110.693 108.800 0.023 0.000 2.189 262 G HA2 -0.329 3.632 3.960 0.001 0.000 0.267 262 G HA3 -0.329 3.632 3.960 0.001 0.000 0.267 262 G C 0.381 175.293 174.900 0.020 0.000 0.975 262 G CA 1.234 46.345 45.100 0.018 0.000 0.644 262 G HN 0.550 nan 8.290 nan 0.000 0.537 263 K N -1.306 119.110 120.400 0.025 0.000 2.578 263 K HA 0.752 5.073 4.320 0.001 0.000 0.287 263 K C -0.527 176.093 176.600 0.032 0.000 1.010 263 K CA -1.382 54.922 56.287 0.027 0.000 0.889 263 K CB 0.920 33.437 32.500 0.028 0.000 1.514 263 K HN 0.131 nan 8.250 nan 0.000 0.424 264 L N 0.921 122.162 121.223 0.031 0.000 2.399 264 L HA 0.461 4.802 4.340 0.001 0.000 0.266 264 L C -2.122 174.770 176.870 0.037 0.000 1.114 264 L CA -2.293 52.566 54.840 0.032 0.000 0.804 264 L CB 0.714 42.784 42.059 0.018 0.000 1.146 264 L HN 0.521 nan 8.230 nan 0.000 0.451 265 P HA 0.133 nan 4.420 nan 0.000 0.271 265 P C 0.153 177.476 177.300 0.039 0.000 1.218 265 P CA -0.169 62.959 63.100 0.046 0.000 0.780 265 P CB 0.840 32.576 31.700 0.060 0.000 0.901 266 S N 0.316 116.040 115.700 0.041 0.000 2.368 266 S HA -0.151 4.320 4.470 0.001 0.000 0.225 266 S C 1.045 175.673 174.600 0.046 0.000 1.030 266 S CA 1.423 59.648 58.200 0.041 0.000 0.999 266 S CB -0.594 62.632 63.200 0.043 0.000 0.844 266 S HN 0.615 nan 8.310 nan 0.000 0.459 267 D N 1.164 121.597 120.400 0.054 0.000 2.845 267 D HA 0.316 4.957 4.640 0.001 0.000 0.235 267 D C -0.936 175.401 176.300 0.061 0.000 1.158 267 D CA -0.140 53.900 54.000 0.067 0.000 0.990 267 D CB -0.502 40.343 40.800 0.075 0.000 1.094 267 D HN 0.058 nan 8.370 nan 0.000 0.486 268 L N 0.972 122.212 121.223 0.030 0.000 2.470 268 L HA 0.720 5.061 4.340 0.001 0.000 0.268 268 L C -1.592 175.231 176.870 -0.077 0.000 0.964 268 L CA -0.798 54.044 54.840 0.004 0.000 0.839 268 L CB 1.850 43.913 42.059 0.007 0.000 1.276 268 L HN 0.028 nan 8.230 nan 0.000 0.403 269 A N 6.122 128.858 122.820 -0.140 0.000 2.318 269 A HA 0.834 5.155 4.320 0.001 0.000 0.324 269 A C -0.820 176.634 177.584 -0.216 0.000 1.170 269 A CA -0.418 51.402 52.037 -0.361 0.000 0.810 269 A CB 0.529 19.032 19.000 -0.828 0.000 1.198 269 A HN 0.686 nan 8.150 nan 0.000 0.484 270 I N 1.881 122.330 120.570 -0.202 0.000 2.404 270 I HA 0.582 4.753 4.170 0.001 0.000 0.293 270 I C 0.376 176.431 176.117 -0.104 0.000 0.992 270 I CA -0.366 60.859 61.300 -0.126 0.000 1.149 270 I CB 2.067 40.003 38.000 -0.107 0.000 1.315 270 I HN 0.696 nan 8.210 nan 0.000 0.446 271 A N 4.173 126.948 122.820 -0.076 0.000 2.343 271 A HA 0.810 5.131 4.320 0.001 0.000 0.316 271 A C -0.510 176.901 177.584 -0.288 0.000 1.104 271 A CA -0.487 51.493 52.037 -0.094 0.000 0.768 271 A CB 1.739 20.803 19.000 0.107 0.000 1.213 271 A HN 0.612 nan 8.150 nan 0.000 0.456 272 T N 1.434 115.843 114.554 -0.242 0.000 2.900 272 T HA 0.622 4.973 4.350 0.001 0.000 0.303 272 T C -1.055 173.552 174.700 -0.154 0.000 1.142 272 T CA -0.320 61.653 62.100 -0.211 0.000 1.007 272 T CB 0.294 69.134 68.868 -0.046 0.000 1.156 272 T HN 0.330 nan 8.240 nan 0.000 0.490 273 F N 1.849 121.663 119.950 -0.228 0.000 2.444 273 F HA 0.502 5.030 4.527 0.001 0.000 0.331 273 F C 1.712 177.483 175.800 -0.049 0.000 1.167 273 F CA 0.886 58.818 58.000 -0.113 0.000 1.262 273 F CB 0.614 39.552 39.000 -0.105 0.000 1.196 273 F HN 0.911 nan 8.300 nan 0.000 0.583 274 G N 2.068 110.923 108.800 0.091 0.000 2.303 274 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 274 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 274 G C -0.367 174.439 174.900 -0.156 0.000 1.106 274 G CA -0.287 44.830 45.100 0.028 0.000 0.900 274 G HN 0.862 nan 8.290 nan 0.000 0.495 275 D N 0.759 121.065 120.400 -0.157 0.000 2.601 275 D HA 0.303 4.944 4.640 0.001 0.000 0.229 275 D C 0.922 176.997 176.300 -0.375 0.000 1.140 275 D CA 1.495 55.336 54.000 -0.266 0.000 0.862 275 D CB 0.362 41.013 40.800 -0.249 0.000 1.192 275 D HN 0.714 nan 8.370 nan 0.000 0.480 276 N N 1.508 119.942 118.700 -0.444 0.000 2.927 276 N HA 0.080 4.821 4.740 0.001 0.000 0.248 276 N C -0.216 175.130 175.510 -0.274 0.000 1.443 276 N CA -0.707 52.107 53.050 -0.395 0.000 0.870 276 N CB 0.788 38.947 38.487 -0.547 0.000 1.444 276 N HN 0.409 nan 8.380 nan 0.000 0.519 277 E N -0.104 119.997 120.200 -0.166 0.000 2.418 277 E HA -0.069 4.281 4.350 0.001 0.000 0.197 277 E C 1.468 178.150 176.600 0.136 0.000 1.026 277 E CA 0.340 56.716 56.400 -0.040 0.000 0.862 277 E CB 0.009 29.710 29.700 0.003 0.000 0.799 277 E HN 0.401 nan 8.360 nan 0.000 0.518 278 L N 0.843 122.109 121.223 0.072 0.000 2.131 278 L HA -0.157 4.184 4.340 0.001 0.000 0.210 278 L C 1.910 178.948 176.870 0.281 0.000 1.092 278 L CA 1.441 56.395 54.840 0.190 0.000 0.759 278 L CB -0.192 41.922 42.059 0.092 0.000 0.903 278 L HN 0.099 nan 8.230 nan 0.000 0.435 279 L N -0.798 120.476 121.223 0.085 0.000 2.201 279 L HA -0.162 4.178 4.340 0.001 0.000 0.212 279 L C 2.044 178.943 176.870 0.048 0.000 1.105 279 L CA 0.830 55.703 54.840 0.055 0.000 0.775 279 L CB -0.899 41.136 42.059 -0.040 0.000 0.913 279 L HN 0.287 nan 8.230 nan 0.000 0.440 280 D N 0.285 120.686 120.400 0.002 0.000 2.221 280 D HA -0.176 4.465 4.640 0.001 0.000 0.204 280 D C 1.983 178.171 176.300 -0.188 0.000 0.982 280 D CA 1.445 55.357 54.000 -0.146 0.000 0.857 280 D CB -0.067 40.553 40.800 -0.300 0.000 0.934 280 D HN 0.314 nan 8.370 nan 0.000 0.475 281 F N 0.762 120.701 119.950 -0.019 0.000 2.456 281 F HA 0.066 4.594 4.527 0.001 0.000 0.298 281 F C 1.299 177.097 175.800 -0.003 0.000 1.104 281 F CA 0.090 58.085 58.000 -0.008 0.000 1.435 281 F CB -0.291 38.705 39.000 -0.006 0.000 1.078 281 F HN -0.194 nan 8.300 nan 0.000 0.546 282 L N 1.565 122.885 121.223 0.162 0.000 2.453 282 L HA 0.025 4.366 4.340 0.001 0.000 0.272 282 L C 0.708 177.611 176.870 0.055 0.000 1.182 282 L CA -0.148 54.749 54.840 0.095 0.000 0.858 282 L CB 0.295 42.394 42.059 0.067 0.000 1.120 282 L HN 0.065 nan 8.230 nan 0.000 0.474 283 Q N 3.129 122.958 119.800 0.048 0.000 2.399 283 Q HA 0.202 4.543 4.340 0.001 0.000 0.307 283 Q C -0.355 175.660 176.000 0.025 0.000 0.933 283 Q CA -0.091 55.733 55.803 0.036 0.000 0.995 283 Q CB 0.396 29.158 28.738 0.040 0.000 1.191 283 Q HN 0.770 nan 8.270 nan 0.000 0.426 284 C N -3.306 116.002 119.300 0.014 0.000 3.291 284 C HA 0.798 5.259 4.460 0.001 0.000 0.316 284 C C -3.006 171.970 174.990 -0.023 0.000 1.391 284 C CA -2.608 56.409 59.018 -0.003 0.000 1.394 284 C CB 1.596 29.326 27.740 -0.016 0.000 1.744 284 C HN 0.079 nan 8.230 nan 0.000 0.461 285 P HA 0.435 nan 4.420 nan 0.000 0.271 285 P C -0.866 176.346 177.300 -0.147 0.000 1.216 285 P CA 0.107 63.154 63.100 -0.088 0.000 0.771 285 P CB 0.689 32.276 31.700 -0.189 0.000 0.864 286 V N 4.659 124.530 119.914 -0.072 0.000 2.709 286 V HA 0.423 4.544 4.120 0.001 0.000 0.308 286 V C -0.173 175.911 176.094 -0.017 0.000 1.062 286 V CA -0.569 61.694 62.300 -0.062 0.000 0.901 286 V CB 1.943 33.750 31.823 -0.028 0.000 1.003 286 V HN 0.337 nan 8.190 nan 0.000 0.425 287 L N 3.720 124.932 121.223 -0.018 0.000 2.365 287 L HA 0.977 5.317 4.340 0.001 0.000 0.273 287 L C -0.032 176.830 176.870 -0.013 0.000 1.000 287 L CA -0.413 54.443 54.840 0.026 0.000 0.819 287 L CB 2.016 44.117 42.059 0.070 0.000 1.284 287 L HN 0.811 nan 8.230 nan 0.000 0.418 288 A N 2.219 125.043 122.820 0.007 0.000 2.556 288 A HA 0.882 5.202 4.320 0.001 0.000 0.294 288 A C -1.046 176.526 177.584 -0.021 0.000 1.091 288 A CA -0.621 51.391 52.037 -0.042 0.000 0.704 288 A CB 2.083 21.055 19.000 -0.045 0.000 1.300 288 A HN 0.496 nan 8.150 nan 0.000 0.406 289 V N -1.761 118.058 119.914 -0.159 0.000 2.769 289 V HA 0.999 5.120 4.120 0.001 0.000 0.312 289 V C 0.023 176.076 176.094 -0.067 0.000 1.058 289 V CA -0.283 61.913 62.300 -0.173 0.000 0.952 289 V CB 1.129 32.683 31.823 -0.449 0.000 1.019 289 V HN 2.144 nan 8.190 nan 0.000 0.445 290 A N 2.671 125.513 122.820 0.037 0.000 2.475 290 A HA 0.684 5.005 4.320 0.001 0.000 0.301 290 A C -0.533 177.011 177.584 -0.067 0.000 1.059 290 A CA -0.894 51.176 52.037 0.055 0.000 0.710 290 A CB 1.566 20.710 19.000 0.241 0.000 1.288 290 A HN 0.917 nan 8.150 nan 0.000 0.408 291 Q N 0.719 120.397 119.800 -0.203 0.000 2.395 291 Q HA 0.165 4.506 4.340 0.001 0.000 0.271 291 Q C -0.273 175.417 176.000 -0.517 0.000 1.026 291 Q CA 0.242 55.811 55.803 -0.390 0.000 0.900 291 Q CB 0.788 29.205 28.738 -0.534 0.000 1.266 291 Q HN 0.557 nan 8.270 nan 0.000 0.430 292 R N 2.100 122.399 120.500 -0.335 0.000 3.235 292 R HA 0.065 4.406 4.340 0.001 0.000 0.232 292 R C 0.344 176.503 176.300 -0.236 0.000 1.475 292 R CA -0.069 55.888 56.100 -0.238 0.000 1.405 292 R CB -0.067 30.142 30.300 -0.151 0.000 1.266 292 R HN 0.693 nan 8.270 nan 0.000 0.650 293 H N 0.333 119.382 119.070 -0.034 0.000 2.352 293 H HA -0.160 4.397 4.556 0.001 0.000 0.299 293 H C 2.226 177.494 175.328 -0.098 0.000 1.097 293 H CA 1.539 57.594 56.048 0.012 0.000 1.311 293 H CB 0.192 30.062 29.762 0.180 0.000 1.377 293 H HN 0.273 nan 8.280 nan 0.000 0.504 294 R N 0.793 121.088 120.500 -0.341 0.000 2.081 294 R HA -0.147 4.194 4.340 0.001 0.000 0.235 294 R C 1.130 177.275 176.300 -0.258 0.000 1.131 294 R CA 1.768 57.468 56.100 -0.667 0.000 0.960 294 R CB -0.074 29.572 30.300 -1.090 0.000 0.856 294 R HN 0.346 nan 8.270 nan 0.000 0.436 295 D N -0.092 120.194 120.400 -0.189 0.000 2.144 295 D HA -0.107 4.534 4.640 0.001 0.000 0.200 295 D C 1.938 178.193 176.300 -0.076 0.000 0.978 295 D CA 0.857 54.786 54.000 -0.118 0.000 0.833 295 D CB -0.025 40.710 40.800 -0.108 0.000 0.961 295 D HN 0.051 nan 8.370 nan 0.000 0.470 296 V N 1.286 121.161 119.914 -0.066 0.000 2.295 296 V HA -0.237 3.884 4.120 0.001 0.000 0.246 296 V C 2.532 178.624 176.094 -0.003 0.000 1.049 296 V CA 1.837 64.118 62.300 -0.031 0.000 1.024 296 V CB -0.842 30.966 31.823 -0.024 0.000 0.648 296 V HN 0.182 nan 8.190 nan 0.000 0.447 297 A N -0.407 122.428 122.820 0.024 0.000 1.883 297 A HA -0.303 4.018 4.320 0.001 0.000 0.217 297 A C 2.301 179.891 177.584 0.010 0.000 1.186 297 A CA 2.158 54.225 52.037 0.050 0.000 0.624 297 A CB -0.595 18.481 19.000 0.127 0.000 0.822 297 A HN 0.640 nan 8.150 nan 0.000 0.444 298 E N -0.648 119.542 120.200 -0.016 0.000 2.058 298 E HA -0.286 4.065 4.350 0.001 0.000 0.194 298 E C 2.259 178.841 176.600 -0.030 0.000 0.997 298 E CA 1.534 57.918 56.400 -0.027 0.000 0.801 298 E CB -0.102 29.571 29.700 -0.044 0.000 0.746 298 E HN 0.454 nan 8.360 nan 0.000 0.450 299 R N 0.213 120.695 120.500 -0.031 0.000 2.081 299 R HA -0.105 4.236 4.340 0.001 0.000 0.235 299 R C 2.244 178.527 176.300 -0.028 0.000 1.131 299 R CA 1.467 57.549 56.100 -0.029 0.000 0.960 299 R CB -0.690 29.593 30.300 -0.027 0.000 0.856 299 R HN 0.112 nan 8.270 nan 0.000 0.436 300 V N 0.649 120.549 119.914 -0.023 0.000 2.295 300 V HA -0.218 3.903 4.120 0.001 0.000 0.246 300 V C 2.184 178.250 176.094 -0.048 0.000 1.049 300 V CA 1.812 64.097 62.300 -0.026 0.000 1.024 300 V CB -0.544 31.273 31.823 -0.009 0.000 0.648 300 V HN 0.320 nan 8.190 nan 0.000 0.447 301 L N 0.001 121.194 121.223 -0.051 0.000 2.056 301 L HA -0.120 4.220 4.340 0.001 0.000 0.207 301 L C 2.386 179.201 176.870 -0.093 0.000 1.078 301 L CA 1.821 56.609 54.840 -0.087 0.000 0.749 301 L CB -0.695 41.316 42.059 -0.079 0.000 0.901 301 L HN 0.364 nan 8.230 nan 0.000 0.433 302 E N -0.294 119.869 120.200 -0.062 0.000 2.086 302 E HA -0.295 4.056 4.350 0.001 0.000 0.200 302 E C 2.208 178.774 176.600 -0.055 0.000 1.012 302 E CA 2.096 58.465 56.400 -0.052 0.000 0.812 302 E CB -0.337 29.341 29.700 -0.037 0.000 0.743 302 E HN 0.562 nan 8.360 nan 0.000 0.453 303 I N 0.436 120.975 120.570 -0.052 0.000 2.202 303 I HA -0.247 3.924 4.170 0.001 0.000 0.242 303 I C 2.398 178.474 176.117 -0.068 0.000 1.091 303 I CA 0.707 61.979 61.300 -0.047 0.000 1.368 303 I CB -0.208 37.772 38.000 -0.033 0.000 1.058 303 I HN -0.013 nan 8.210 nan 0.000 0.410 304 V N 1.120 120.977 119.914 -0.095 0.000 2.261 304 V HA -0.280 3.841 4.120 0.001 0.000 0.246 304 V C 2.393 178.404 176.094 -0.138 0.000 1.047 304 V CA 1.817 64.037 62.300 -0.134 0.000 1.015 304 V CB -0.535 31.184 31.823 -0.173 0.000 0.642 304 V HN 0.359 nan 8.190 nan 0.000 0.446 305 L N 0.018 121.154 121.223 -0.146 0.000 2.046 305 L HA -0.155 4.186 4.340 0.001 0.000 0.208 305 L C 2.725 179.560 176.870 -0.058 0.000 1.077 305 L CA 1.570 56.337 54.840 -0.120 0.000 0.747 305 L CB -0.852 41.133 42.059 -0.123 0.000 0.896 305 L HN 0.369 nan 8.230 nan 0.000 0.432 306 A N -0.505 122.285 122.820 -0.050 0.000 1.902 306 A HA -0.175 4.145 4.320 0.001 0.000 0.217 306 A C 2.517 180.084 177.584 -0.027 0.000 1.181 306 A CA 1.964 53.983 52.037 -0.030 0.000 0.623 306 A CB -0.557 18.427 19.000 -0.026 0.000 0.818 306 A HN 0.372 nan 8.150 nan 0.000 0.443 307 S N 0.011 115.686 115.700 -0.042 0.000 2.370 307 S HA -0.120 4.351 4.470 0.001 0.000 0.226 307 S C 1.818 176.397 174.600 -0.034 0.000 1.033 307 S CA 1.541 59.716 58.200 -0.042 0.000 1.011 307 S CB -0.462 62.697 63.200 -0.068 0.000 0.852 307 S HN 0.515 nan 8.310 nan 0.000 0.457 308 L N 0.638 121.836 121.223 -0.041 0.000 2.093 308 L HA -0.028 4.313 4.340 0.001 0.000 0.208 308 L C 0.581 177.461 176.870 0.017 0.000 1.085 308 L CA 0.801 55.637 54.840 -0.008 0.000 0.755 308 L CB -0.239 41.823 42.059 0.005 0.000 0.904 308 L HN 0.273 nan 8.230 nan 0.000 0.435 314 P HA 0.311 nan 4.420 nan 0.000 0.269 314 P C -0.609 176.686 177.300 -0.007 0.000 1.215 314 P CA -0.413 62.681 63.100 -0.009 0.000 0.780 314 P CB 0.532 32.225 31.700 -0.011 0.000 0.898 315 K N 3.142 123.539 120.400 -0.005 0.000 2.350 315 K HA 0.184 4.504 4.320 0.001 0.000 0.279 315 K C -1.912 174.688 176.600 -0.000 0.000 1.027 315 K CA -1.235 55.048 56.287 -0.006 0.000 0.969 315 K CB -0.133 32.364 32.500 -0.005 0.000 0.954 315 K HN 0.452 nan 8.250 nan 0.000 0.474 316 P HA 0.131 nan 4.420 nan 0.000 0.272 316 P C 0.059 177.368 177.300 0.014 0.000 1.230 316 P CA -0.022 63.081 63.100 0.006 0.000 0.788 316 P CB 0.933 32.614 31.700 -0.033 0.000 0.949 317 G N 0.135 108.961 108.800 0.042 0.000 2.354 317 G HA2 0.039 3.999 3.960 0.001 0.000 0.582 317 G HA3 0.039 3.999 3.960 0.001 0.000 0.582 317 G C -1.499 173.428 174.900 0.045 0.000 1.316 317 G CA -0.970 44.153 45.100 0.039 0.000 0.995 317 G HN 0.488 nan 8.290 nan 0.000 0.573 318 L N 0.502 121.749 121.223 0.040 0.000 2.326 318 L HA 0.642 4.982 4.340 0.001 0.000 0.278 318 L C 0.717 177.602 176.870 0.026 0.000 1.092 318 L CA -0.415 54.447 54.840 0.037 0.000 0.810 318 L CB 1.468 43.551 42.059 0.040 0.000 1.153 318 L HN 0.695 nan 8.230 nan 0.000 0.439 319 T N 3.838 118.404 114.554 0.020 0.000 2.824 319 T HA 0.492 4.843 4.350 0.001 0.000 0.282 319 T C -0.423 174.282 174.700 0.009 0.000 0.993 319 T CA -0.644 61.463 62.100 0.012 0.000 0.967 319 T CB 0.787 69.658 68.868 0.006 0.000 0.960 319 T HN 0.585 nan 8.240 nan 0.000 0.441 320 R N 4.118 124.623 120.500 0.007 0.000 2.514 320 R HA 0.645 4.986 4.340 0.001 0.000 0.301 320 R C -0.690 175.607 176.300 -0.005 0.000 0.962 320 R CA -0.787 55.317 56.100 0.006 0.000 0.882 320 R CB 1.845 32.155 30.300 0.017 0.000 1.143 320 R HN 0.567 nan 8.270 nan 0.000 0.452 321 I N 2.881 123.443 120.570 -0.014 0.000 2.389 321 I HA 0.285 4.456 4.170 0.001 0.000 0.288 321 I C 0.008 176.106 176.117 -0.031 0.000 0.999 321 I CA -0.803 60.480 61.300 -0.029 0.000 1.129 321 I CB 1.852 39.826 38.000 -0.044 0.000 1.288 321 I HN 0.343 nan 8.210 nan 0.000 0.444 322 K N 5.326 125.707 120.400 -0.032 0.000 2.180 322 K HA 0.390 4.710 4.320 0.001 0.000 0.251 322 K C -0.050 176.513 176.600 -0.061 0.000 1.014 322 K CA -0.485 55.783 56.287 -0.031 0.000 0.913 322 K CB 0.750 33.232 32.500 -0.030 0.000 1.008 322 K HN 0.472 nan 8.250 nan 0.000 0.490 323 R N 0.830 121.290 120.500 -0.066 0.000 2.543 323 R HA 0.159 4.500 4.340 0.001 0.000 0.268 323 R C -0.106 176.117 176.300 -0.128 0.000 1.067 323 R CA -0.439 55.599 56.100 -0.103 0.000 1.142 323 R CB 0.615 30.844 30.300 -0.119 0.000 1.110 323 R HN 0.611 nan 8.270 nan 0.000 0.549 324 N N 0.298 118.904 118.700 -0.157 0.000 2.509 324 N HA 0.233 4.974 4.740 0.001 0.000 0.287 324 N C -1.148 174.175 175.510 -0.312 0.000 1.121 324 N CA -0.560 52.333 53.050 -0.261 0.000 0.977 324 N CB 1.034 39.304 38.487 -0.361 0.000 1.167 324 N HN 0.147 nan 8.380 nan 0.000 0.476 325 L N 2.518 123.527 121.223 -0.355 0.000 2.317 325 L HA 0.464 4.804 4.340 0.001 0.000 0.281 325 L C -1.615 175.008 176.870 -0.412 0.000 1.024 325 L CA -0.375 54.306 54.840 -0.264 0.000 0.810 325 L CB 0.461 42.438 42.059 -0.137 0.000 1.240 325 L HN 0.457 nan 8.230 nan 0.000 0.427 326 Y N 3.723 123.986 120.300 -0.061 0.000 2.446 326 Y HA 0.627 5.177 4.550 0.001 0.000 0.345 326 Y C -0.291 175.591 175.900 -0.029 0.000 0.984 326 Y CA -0.997 57.075 58.100 -0.046 0.000 1.058 326 Y CB 1.503 39.929 38.460 -0.056 0.000 1.220 326 Y HN 0.371 nan 8.280 nan 0.000 0.455 327 R N 3.665 124.246 120.500 0.135 0.000 2.265 327 R HA 0.600 4.940 4.340 0.001 0.000 0.319 327 R C -0.284 176.063 176.300 0.077 0.000 1.006 327 R CA -0.708 55.449 56.100 0.095 0.000 0.880 327 R CB 1.442 31.791 30.300 0.082 0.000 1.077 327 R HN 0.718 nan 8.270 nan 0.000 0.454 328 R N 0.431 120.960 120.500 0.047 0.000 3.045 328 R HA 0.544 4.885 4.340 0.001 0.000 0.245 328 R C 0.531 176.834 176.300 0.004 0.000 1.333 328 R CA -0.281 55.824 56.100 0.010 0.000 1.036 328 R CB 0.661 30.954 30.300 -0.012 0.000 1.340 328 R HN 0.715 nan 8.270 nan 0.000 0.488 329 G N 0.037 108.832 108.800 -0.009 0.000 2.594 329 G HA2 -0.352 3.609 3.960 0.001 0.000 0.297 329 G HA3 -0.352 3.609 3.960 0.001 0.000 0.297 329 G C 0.844 175.743 174.900 -0.001 0.000 1.273 329 G CA 0.937 46.036 45.100 -0.002 0.000 0.974 329 G HN 0.717 nan 8.290 nan 0.000 0.552 330 V N -1.653 118.269 119.914 0.013 0.000 3.078 330 V HA 0.129 4.250 4.120 0.001 0.000 0.265 330 V C 2.674 178.791 176.094 0.040 0.000 1.122 330 V CA 2.436 64.750 62.300 0.023 0.000 1.141 330 V CB -0.347 31.497 31.823 0.035 0.000 0.735 330 V HN 0.653 nan 8.190 nan 0.000 0.498 331 L N 2.259 123.514 121.223 0.053 0.000 2.362 331 L HA -0.026 4.315 4.340 0.001 0.000 0.219 331 L C 2.781 179.678 176.870 0.046 0.000 1.134 331 L CA 2.000 56.885 54.840 0.076 0.000 0.807 331 L CB -1.019 41.107 42.059 0.112 0.000 0.927 331 L HN 0.741 nan 8.230 nan 0.000 0.447 332 S N -1.520 114.192 115.700 0.021 0.000 2.515 332 S HA 0.047 4.518 4.470 0.001 0.000 0.231 332 S C 1.372 175.972 174.600 0.000 0.000 0.987 332 S CA 0.491 58.694 58.200 0.005 0.000 0.936 332 S CB -0.616 62.571 63.200 -0.022 0.000 0.766 332 S HN 0.407 nan 8.310 nan 0.000 0.528 333 R N 0.000 120.504 120.500 0.007 0.000 2.786 333 R HA 0.000 4.341 4.340 0.001 0.000 0.208 333 R CA 0.000 56.103 56.100 0.005 0.000 0.921 333 R CB 0.000 30.302 30.300 0.004 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535