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 1b12_1_A DATA FIRST_RESID 77 DATA SEQUENCE RSFIYEPFQI PSGSMMPTLL IGDFILVEKF AYGIKDPIYQ KTLIETGHPK DATA SEQUENCE RGDIVVFKYP EDPKLDYIKR AVGLPGDKVT YDPVSKELTI QPGcSSGQAc DATA SEQUENCE ENALPVTYSN VEPSDFVQTF SRRNGGEATS GFFEVPKNET KENGIRLSER DATA SEQUENCE KETLGDVTHR ILTVPIAQDQ VGMYYQQPGQ QLATWIVPPG QYFMMGDNRD DATA SEQUENCE NSADSRYWGF VPEANLVGRA TAIWMSFDXX XXXXXXGLRL SRIGGIH 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 77 R HA 0.000 nan 4.340 nan 0.000 0.208 77 R C 0.000 176.111 176.300 -0.315 0.000 0.893 77 R CA 0.000 55.964 56.100 -0.226 0.000 0.921 77 R CB 0.000 30.089 30.300 -0.352 0.000 0.687 78 S N 2.688 118.204 115.700 -0.307 0.000 2.520 78 S HA 0.582 5.052 4.470 0.000 0.000 0.324 78 S C -0.311 174.133 174.600 -0.260 0.000 1.069 78 S CA -0.718 57.366 58.200 -0.193 0.000 1.121 78 S CB 0.315 63.467 63.200 -0.080 0.000 0.971 78 S HN 0.303 nan 8.310 nan 0.000 0.463 79 F N 2.377 122.353 119.950 0.043 0.000 2.371 79 F HA 0.526 5.053 4.527 -0.000 0.000 0.329 79 F C 0.580 176.338 175.800 -0.070 0.000 1.107 79 F CA -1.306 56.664 58.000 -0.050 0.000 1.137 79 F CB 0.701 39.602 39.000 -0.164 0.000 1.214 79 F HN 0.394 nan 8.300 nan 0.000 0.536 80 I N 2.667 123.227 120.570 -0.017 0.000 2.404 80 I HA 0.265 4.435 4.170 0.000 0.000 0.293 80 I C -0.843 175.102 176.117 -0.288 0.000 0.992 80 I CA -1.186 60.090 61.300 -0.041 0.000 1.149 80 I CB 1.011 39.007 38.000 -0.006 0.000 1.315 80 I HN 0.452 nan 8.210 nan 0.000 0.446 81 Y N 3.507 123.815 120.300 0.013 0.000 2.409 81 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 81 Y C 0.360 176.249 175.900 -0.018 0.000 1.033 81 Y CA -0.677 57.402 58.100 -0.035 0.000 1.094 81 Y CB 1.773 40.171 38.460 -0.104 0.000 1.210 81 Y HN 0.501 nan 8.280 nan 0.000 0.456 82 E N 5.162 125.427 120.200 0.108 0.000 2.263 82 E HA 0.415 4.765 4.350 0.000 0.000 0.268 82 E C -3.042 173.585 176.600 0.045 0.000 0.884 82 E CA -2.537 53.892 56.400 0.049 0.000 0.766 82 E CB 2.347 32.065 29.700 0.030 0.000 1.196 82 E HN 0.241 nan 8.360 nan 0.000 0.416 83 P HA 0.339 nan 4.420 nan 0.000 0.279 83 P C -1.090 175.961 177.300 -0.415 0.000 1.252 83 P CA -0.376 62.609 63.100 -0.192 0.000 0.811 83 P CB 0.828 32.450 31.700 -0.130 0.000 1.035 84 F N -0.587 119.066 119.950 -0.495 0.000 2.581 84 F HA 0.299 4.826 4.527 0.000 0.000 0.311 84 F C 0.624 176.270 175.800 -0.258 0.000 1.113 84 F CA -0.552 57.282 58.000 -0.277 0.000 0.935 84 F CB 2.283 41.185 39.000 -0.164 0.000 1.232 84 F HN 0.189 nan 8.300 nan 0.000 0.445 85 Q N 3.233 123.131 119.800 0.164 0.000 2.306 85 Q HA 0.476 4.816 4.340 0.000 0.000 0.241 85 Q C -0.887 175.212 176.000 0.165 0.000 0.948 85 Q CA -0.572 55.390 55.803 0.264 0.000 0.886 85 Q CB 1.673 30.557 28.738 0.243 0.000 1.227 85 Q HN 0.340 nan 8.270 nan 0.000 0.457 86 I N 4.194 124.843 120.570 0.131 0.000 2.388 86 I HA 0.155 4.325 4.170 0.000 0.000 0.281 86 I C -1.746 174.389 176.117 0.030 0.000 1.046 86 I CA -2.250 59.079 61.300 0.049 0.000 1.187 86 I CB 0.812 38.825 38.000 0.023 0.000 1.351 86 I HN 0.502 nan 8.210 nan 0.000 0.472 87 P HA 0.107 nan 4.420 nan 0.000 0.252 87 P C 0.211 177.496 177.300 -0.024 0.000 1.218 87 P CA 0.343 63.443 63.100 0.000 0.000 0.807 87 P CB 0.956 32.658 31.700 0.004 0.000 1.072 88 S N -0.642 115.023 115.700 -0.059 0.000 2.600 88 S HA 0.568 5.038 4.470 0.000 0.000 0.300 88 S C 1.053 175.589 174.600 -0.108 0.000 1.087 88 S CA -0.385 57.773 58.200 -0.069 0.000 0.965 88 S CB 1.669 64.800 63.200 -0.115 0.000 1.089 88 S HN 0.032 nan 8.310 nan 0.000 0.496 89 G N 0.621 109.361 108.800 -0.100 0.000 3.314 89 G HA2 0.067 4.027 3.960 0.000 0.000 0.238 89 G HA3 0.067 4.027 3.960 0.000 0.000 0.238 89 G C 1.070 175.763 174.900 -0.345 0.000 1.184 89 G CA 0.253 45.168 45.100 -0.309 0.000 0.806 89 G HN 0.713 nan 8.290 nan 0.000 0.536 90 S N -0.301 115.271 115.700 -0.213 0.000 2.507 90 S HA 0.063 4.533 4.470 0.000 0.000 0.235 90 S C 1.723 176.219 174.600 -0.172 0.000 0.988 90 S CA 0.457 58.550 58.200 -0.179 0.000 0.944 90 S CB -0.114 62.993 63.200 -0.156 0.000 0.762 90 S HN 0.140 nan 8.310 nan 0.000 0.526 91 M N 0.921 120.406 119.600 -0.192 0.000 2.475 91 M HA 0.445 4.925 4.480 0.000 0.000 0.283 91 M C -0.086 176.105 176.300 -0.182 0.000 1.165 91 M CA 0.013 55.220 55.300 -0.155 0.000 0.976 91 M CB -0.550 31.970 32.600 -0.134 0.000 1.428 91 M HN 0.392 nan 8.290 nan 0.000 0.495 92 M N 2.166 121.596 119.600 -0.283 0.000 2.245 92 M HA 0.059 4.539 4.480 0.000 0.000 0.330 92 M C -1.104 175.076 176.300 -0.201 0.000 1.098 92 M CA -0.608 54.480 55.300 -0.354 0.000 1.172 92 M CB 0.406 32.606 32.600 -0.668 0.000 1.467 92 M HN -0.147 nan 8.290 nan 0.000 0.454 93 P HA 0.048 nan 4.420 nan 0.000 0.255 93 P C 0.663 177.919 177.300 -0.072 0.000 1.248 93 P CA 0.688 63.721 63.100 -0.112 0.000 0.807 93 P CB -0.031 31.745 31.700 0.127 0.000 1.150 94 T N 0.606 115.118 114.554 -0.072 0.000 2.684 94 T HA -0.051 4.299 4.350 0.000 0.000 0.267 94 T C 0.955 175.588 174.700 -0.112 0.000 1.036 94 T CA 1.119 63.168 62.100 -0.085 0.000 1.148 94 T CB -0.323 68.512 68.868 -0.055 0.000 0.863 94 T HN 0.103 nan 8.240 nan 0.000 0.436 95 L N 1.153 122.305 121.223 -0.118 0.000 2.385 95 L HA 0.542 4.882 4.340 0.000 0.000 0.273 95 L C -0.818 175.970 176.870 -0.137 0.000 0.990 95 L CA -0.748 54.030 54.840 -0.103 0.000 0.821 95 L CB 2.129 44.131 42.059 -0.094 0.000 1.279 95 L HN 0.071 nan 8.230 nan 0.000 0.412 96 L N 2.968 124.133 121.223 -0.096 0.000 2.334 96 L HA 0.543 4.883 4.340 0.000 0.000 0.270 96 L C 0.050 176.882 176.870 -0.063 0.000 1.018 96 L CA -0.974 53.793 54.840 -0.123 0.000 0.811 96 L CB 2.251 44.275 42.059 -0.058 0.000 1.271 96 L HN 0.441 nan 8.230 nan 0.000 0.443 97 I N 1.656 122.179 120.570 -0.078 0.000 2.752 97 I HA 0.005 4.175 4.170 0.000 0.000 0.289 97 I C 1.235 177.372 176.117 0.034 0.000 1.197 97 I CA 1.404 62.691 61.300 -0.022 0.000 1.432 97 I CB 0.351 38.340 38.000 -0.018 0.000 1.359 97 I HN 0.990 nan 8.210 nan 0.000 0.571 98 G N 3.991 112.835 108.800 0.073 0.000 2.232 98 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 98 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 98 G C 0.073 175.094 174.900 0.202 0.000 0.996 98 G CA -0.444 44.737 45.100 0.135 0.000 0.626 98 G HN 0.562 nan 8.290 nan 0.000 0.509 99 D N -0.195 120.298 120.400 0.156 0.000 2.362 99 D HA 0.529 5.169 4.640 0.000 0.000 0.242 99 D C -0.481 176.001 176.300 0.304 0.000 1.132 99 D CA 0.304 54.421 54.000 0.196 0.000 0.907 99 D CB 0.815 41.679 40.800 0.106 0.000 1.195 99 D HN 0.097 nan 8.370 nan 0.000 0.429 100 F N 2.733 122.778 119.950 0.159 0.000 2.496 100 F HA 0.350 4.877 4.527 0.000 0.000 0.341 100 F C -0.398 175.542 175.800 0.234 0.000 1.134 100 F CA -0.896 57.213 58.000 0.182 0.000 0.968 100 F CB 0.398 39.506 39.000 0.180 0.000 1.205 100 F HN 0.219 nan 8.300 nan 0.000 0.436 101 I N 3.281 123.819 120.570 -0.053 0.000 2.947 101 I HA 0.667 4.837 4.170 0.000 0.000 0.314 101 I C -1.710 174.372 176.117 -0.059 0.000 1.028 101 I CA -1.233 60.066 61.300 -0.002 0.000 1.077 101 I CB 1.784 39.779 38.000 -0.009 0.000 1.274 101 I HN 0.466 nan 8.210 nan 0.000 0.485 102 L N 3.587 124.798 121.223 -0.020 0.000 2.329 102 L HA 0.668 5.008 4.340 0.000 0.000 0.279 102 L C -0.778 176.087 176.870 -0.008 0.000 1.014 102 L CA -0.486 54.321 54.840 -0.056 0.000 0.814 102 L CB 1.704 43.612 42.059 -0.252 0.000 1.257 102 L HN 0.518 nan 8.230 nan 0.000 0.424 103 V N 4.016 123.963 119.914 0.055 0.000 2.588 103 V HA 0.414 4.534 4.120 0.000 0.000 0.304 103 V C -0.443 175.583 176.094 -0.112 0.000 1.042 103 V CA -0.778 61.504 62.300 -0.029 0.000 0.877 103 V CB 1.867 33.695 31.823 0.010 0.000 0.996 103 V HN 0.784 nan 8.190 nan 0.000 0.425 104 E N 4.371 124.392 120.200 -0.298 0.000 2.081 104 E HA 0.311 4.661 4.350 0.000 0.000 0.281 104 E C -0.324 175.954 176.600 -0.537 0.000 0.986 104 E CA -0.589 55.445 56.400 -0.610 0.000 0.796 104 E CB 0.655 30.003 29.700 -0.586 0.000 1.085 104 E HN 0.528 nan 8.360 nan 0.000 0.398 105 K N 3.379 123.539 120.400 -0.399 0.000 2.485 105 K HA -0.007 4.313 4.320 0.000 0.000 0.277 105 K C 0.378 176.855 176.600 -0.205 0.000 0.990 105 K CA -0.075 56.056 56.287 -0.261 0.000 0.994 105 K CB 0.431 32.879 32.500 -0.087 0.000 0.906 105 K HN 0.531 nan 8.250 nan 0.000 0.488 106 F N 1.278 121.237 119.950 0.014 0.000 2.234 106 F HA -0.052 4.475 4.527 0.000 0.000 0.299 106 F C 1.442 177.325 175.800 0.138 0.000 1.087 106 F CA 0.523 58.553 58.000 0.050 0.000 1.340 106 F CB -0.188 38.801 39.000 -0.019 0.000 1.031 106 F HN 0.503 nan 8.300 nan 0.000 0.500 107 A N 0.074 123.033 122.820 0.232 0.000 2.409 107 A HA 0.466 4.786 4.320 0.000 0.000 0.267 107 A C -0.865 176.792 177.584 0.123 0.000 1.127 107 A CA -0.175 51.920 52.037 0.096 0.000 0.795 107 A CB -0.846 18.173 19.000 0.031 0.000 1.061 107 A HN 0.392 nan 8.150 nan 0.000 0.502 108 Y N 0.025 120.289 120.300 -0.060 0.000 2.644 108 Y HA 0.800 5.350 4.550 -0.000 0.000 0.338 108 Y C 0.189 175.969 175.900 -0.199 0.000 1.119 108 Y CA -1.081 56.905 58.100 -0.189 0.000 1.060 108 Y CB 0.762 38.949 38.460 -0.454 0.000 1.294 108 Y HN 0.749 nan 8.280 nan 0.000 0.472 109 G N 1.137 109.876 108.800 -0.101 0.000 2.400 109 G HA2 0.630 4.590 3.960 0.000 0.000 0.333 109 G HA3 0.630 4.590 3.960 0.000 0.000 0.333 109 G C -1.869 172.984 174.900 -0.077 0.000 1.143 109 G CA -0.984 44.037 45.100 -0.131 0.000 0.914 109 G HN 0.943 nan 8.290 nan 0.000 0.480 110 I N 0.082 120.597 120.570 -0.092 0.000 2.619 110 I HA 0.450 4.620 4.170 0.000 0.000 0.292 110 I C -0.670 175.404 176.117 -0.072 0.000 1.100 110 I CA -1.104 60.161 61.300 -0.058 0.000 1.043 110 I CB 2.103 40.093 38.000 -0.017 0.000 1.239 110 I HN 0.335 nan 8.210 nan 0.000 0.420 111 K N 5.561 125.904 120.400 -0.096 0.000 2.316 111 K HA 0.196 4.516 4.320 0.000 0.000 0.289 111 K C -0.581 175.993 176.600 -0.044 0.000 1.070 111 K CA -0.596 55.630 56.287 -0.103 0.000 0.928 111 K CB 0.517 32.853 32.500 -0.273 0.000 1.039 111 K HN 0.464 nan 8.250 nan 0.000 0.480 112 D N 3.440 123.841 120.400 0.001 0.000 2.346 112 D HA 0.021 4.661 4.640 0.000 0.000 0.236 112 D C -2.220 174.106 176.300 0.043 0.000 1.259 112 D CA -1.443 52.569 54.000 0.019 0.000 0.898 112 D CB 0.404 41.221 40.800 0.029 0.000 1.178 112 D HN 0.241 nan 8.370 nan 0.000 0.457 113 P HA -0.116 nan 4.420 nan 0.000 0.261 113 P C 0.069 177.422 177.300 0.089 0.000 1.158 113 P CA -0.007 63.122 63.100 0.049 0.000 0.758 113 P CB 0.178 31.898 31.700 0.034 0.000 0.763 114 I N 6.074 126.706 120.570 0.104 0.000 2.472 114 I HA 0.086 4.256 4.170 0.000 0.000 0.305 114 I C -0.184 176.108 176.117 0.291 0.000 1.196 114 I CA -0.112 61.307 61.300 0.198 0.000 1.613 114 I CB -2.117 35.957 38.000 0.124 0.000 1.501 114 I HN 0.285 nan 8.210 nan 0.000 0.754 115 Y N 4.938 125.239 120.300 0.001 0.000 2.380 115 Y HA 0.340 4.890 4.550 -0.000 0.000 0.320 115 Y C -0.320 175.578 175.900 -0.002 0.000 1.272 115 Y CA -1.037 57.063 58.100 -0.001 0.000 1.165 115 Y CB 0.356 38.816 38.460 -0.000 0.000 1.319 115 Y HN 0.467 nan 8.280 nan 0.000 0.443 116 Q N 3.562 123.506 119.800 0.240 0.000 2.339 116 Q HA 0.453 4.793 4.340 0.000 0.000 0.193 116 Q C -0.718 175.384 176.000 0.170 0.000 0.998 116 Q CA -0.052 55.848 55.803 0.161 0.000 0.847 116 Q CB 0.634 29.418 28.738 0.077 0.000 0.988 116 Q HN 0.551 nan 8.270 nan 0.000 0.558 117 K N 1.553 122.014 120.400 0.102 0.000 2.521 117 K HA 0.383 4.703 4.320 0.000 0.000 0.248 117 K C -1.365 175.254 176.600 0.032 0.000 0.978 117 K CA -0.188 56.126 56.287 0.045 0.000 0.947 117 K CB 1.874 34.388 32.500 0.024 0.000 1.165 117 K HN 0.063 nan 8.250 nan 0.000 0.445 118 T N 4.158 118.726 114.554 0.022 0.000 2.752 118 T HA 0.213 4.563 4.350 0.000 0.000 0.295 118 T C 0.189 174.870 174.700 -0.032 0.000 0.923 118 T CA -0.138 61.957 62.100 -0.009 0.000 1.112 118 T CB 0.121 68.984 68.868 -0.009 0.000 0.884 118 T HN 0.245 nan 8.240 nan 0.000 0.525 119 L N 3.857 125.048 121.223 -0.053 0.000 2.334 119 L HA 0.576 4.916 4.340 0.000 0.000 0.275 119 L C -0.382 176.409 176.870 -0.131 0.000 1.036 119 L CA -1.177 53.618 54.840 -0.075 0.000 0.807 119 L CB 1.239 43.257 42.059 -0.068 0.000 1.231 119 L HN 0.445 nan 8.230 nan 0.000 0.438 120 I N 2.036 122.518 120.570 -0.148 0.000 2.330 120 I HA 0.271 4.441 4.170 0.000 0.000 0.289 120 I C 0.118 176.057 176.117 -0.298 0.000 1.001 120 I CA -0.128 61.040 61.300 -0.220 0.000 1.193 120 I CB 1.179 39.092 38.000 -0.145 0.000 1.345 120 I HN 0.452 nan 8.210 nan 0.000 0.461 121 E N 3.801 123.661 120.200 -0.567 0.000 2.264 121 E HA 0.669 5.019 4.350 0.000 0.000 0.260 121 E C -0.805 175.425 176.600 -0.617 0.000 0.961 121 E CA -0.675 55.354 56.400 -0.618 0.000 0.834 121 E CB 1.993 31.193 29.700 -0.833 0.000 1.230 121 E HN 0.370 nan 8.360 nan 0.000 0.412 122 T N 0.374 114.738 114.554 -0.316 0.000 2.881 122 T HA 0.493 4.843 4.350 0.000 0.000 0.291 122 T C 0.108 174.698 174.700 -0.183 0.000 0.990 122 T CA -0.771 61.234 62.100 -0.158 0.000 0.976 122 T CB 1.580 70.369 68.868 -0.130 0.000 0.970 122 T HN 0.525 nan 8.240 nan 0.000 0.438 123 G N 1.514 110.364 108.800 0.084 0.000 2.563 123 G HA2 0.552 4.512 3.960 0.000 0.000 0.283 123 G HA3 0.552 4.512 3.960 0.000 0.000 0.283 123 G C -0.834 173.768 174.900 -0.496 0.000 1.309 123 G CA -0.364 44.733 45.100 -0.004 0.000 1.022 123 G HN 0.722 nan 8.290 nan 0.000 0.501 124 H N -1.061 118.013 119.070 0.007 0.000 2.895 124 H HA 0.343 4.899 4.556 0.000 0.000 0.373 124 H C -2.297 172.895 175.328 -0.228 0.000 1.174 124 H CA -1.255 54.620 56.048 -0.288 0.000 1.144 124 H CB 1.533 31.254 29.762 -0.069 0.000 1.793 124 H HN 0.231 nan 8.280 nan 0.000 0.551 125 P HA 0.128 nan 4.420 nan 0.000 0.269 125 P C -0.280 177.059 177.300 0.065 0.000 1.209 125 P CA -0.020 63.024 63.100 -0.093 0.000 0.776 125 P CB 1.113 32.583 31.700 -0.383 0.000 0.876 126 K N 1.580 122.034 120.400 0.091 0.000 2.123 126 K HA 0.374 4.694 4.320 0.000 0.000 0.248 126 K C 0.283 176.930 176.600 0.078 0.000 0.969 126 K CA -0.973 55.367 56.287 0.087 0.000 0.882 126 K CB 1.345 33.887 32.500 0.071 0.000 1.080 126 K HN 0.334 nan 8.250 nan 0.000 0.441 127 R N 0.271 120.817 120.500 0.077 0.000 2.538 127 R HA -0.039 4.301 4.340 0.000 0.000 0.282 127 R C 0.652 176.981 176.300 0.049 0.000 1.009 127 R CA 1.707 57.849 56.100 0.071 0.000 1.063 127 R CB -0.126 30.211 30.300 0.063 0.000 0.945 127 R HN 0.926 nan 8.270 nan 0.000 0.414 128 G N 2.855 111.676 108.800 0.034 0.000 2.217 128 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 128 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 128 G C -0.261 174.621 174.900 -0.030 0.000 0.990 128 G CA 0.195 45.292 45.100 -0.006 0.000 0.627 128 G HN 0.670 nan 8.290 nan 0.000 0.522 129 D N 0.465 120.867 120.400 0.004 0.000 2.423 129 D HA 0.374 5.014 4.640 0.000 0.000 0.238 129 D C 1.054 177.343 176.300 -0.019 0.000 1.142 129 D CA 0.184 54.186 54.000 0.003 0.000 0.884 129 D CB 0.648 41.480 40.800 0.052 0.000 1.199 129 D HN 0.354 nan 8.370 nan 0.000 0.438 130 I N 1.809 122.357 120.570 -0.036 0.000 2.325 130 I HA 0.147 4.317 4.170 0.000 0.000 0.291 130 I C -0.159 175.944 176.117 -0.023 0.000 1.019 130 I CA -0.481 60.792 61.300 -0.046 0.000 1.302 130 I CB 0.991 38.946 38.000 -0.075 0.000 1.401 130 I HN -0.119 nan 8.210 nan 0.000 0.485 131 V N 7.176 127.110 119.914 0.033 0.000 2.735 131 V HA 0.401 4.521 4.120 0.000 0.000 0.310 131 V C -0.106 176.055 176.094 0.111 0.000 1.061 131 V CA -0.761 61.596 62.300 0.096 0.000 0.913 131 V CB 2.364 34.297 31.823 0.183 0.000 1.005 131 V HN 0.348 nan 8.190 nan 0.000 0.428 132 V N 5.371 125.268 119.914 -0.028 0.000 2.427 132 V HA 0.676 4.796 4.120 0.000 0.000 0.286 132 V C -0.427 175.701 176.094 0.056 0.000 1.034 132 V CA -0.314 61.862 62.300 -0.206 0.000 0.893 132 V CB 0.948 32.397 31.823 -0.623 0.000 0.982 132 V HN 0.813 nan 8.190 nan 0.000 0.452 133 F N 1.392 121.326 119.950 -0.026 0.000 2.662 133 F HA 0.695 5.222 4.527 0.000 0.000 0.312 133 F C -0.668 175.143 175.800 0.019 0.000 1.113 133 F CA -1.668 56.347 58.000 0.025 0.000 0.951 133 F CB 1.507 40.536 39.000 0.050 0.000 1.344 133 F HN 0.213 nan 8.300 nan 0.000 0.462 134 K N 1.631 122.112 120.400 0.135 0.000 2.312 134 K HA 0.140 4.460 4.320 0.000 0.000 0.287 134 K C -1.186 175.429 176.600 0.025 0.000 1.062 134 K CA -0.667 55.625 56.287 0.008 0.000 0.934 134 K CB 0.615 33.132 32.500 0.028 0.000 1.027 134 K HN 0.663 nan 8.250 nan 0.000 0.478 135 Y N 5.721 125.776 120.300 -0.409 0.000 2.815 135 Y HA -0.034 4.516 4.550 0.000 0.000 0.346 135 Y C -1.835 173.775 175.900 -0.483 0.000 1.267 135 Y CA -1.882 55.809 58.100 -0.681 0.000 1.604 135 Y CB 0.293 38.068 38.460 -1.142 0.000 1.218 135 Y HN 0.574 nan 8.280 nan 0.000 0.527 136 P HA -0.238 nan 4.420 nan 0.000 0.216 136 P C 0.932 177.784 177.300 -0.746 0.000 1.157 136 P CA 2.345 65.080 63.100 -0.608 0.000 0.880 136 P CB 0.263 31.674 31.700 -0.481 0.000 0.791 137 E N -1.780 117.640 120.200 -1.300 0.000 2.478 137 E HA -0.085 4.265 4.350 0.000 0.000 0.198 137 E C 0.048 176.286 176.600 -0.603 0.000 1.046 137 E CA 0.462 56.324 56.400 -0.895 0.000 0.870 137 E CB -0.101 29.078 29.700 -0.869 0.000 0.818 137 E HN 0.115 nan 8.360 nan 0.000 0.527 138 D N -1.569 118.460 120.400 -0.619 0.000 2.881 138 D HA 0.077 4.717 4.640 0.000 0.000 0.238 138 D C -2.425 173.785 176.300 -0.150 0.000 1.368 138 D CA -1.446 52.429 54.000 -0.208 0.000 0.871 138 D CB 0.627 41.426 40.800 -0.001 0.000 1.516 138 D HN -0.225 nan 8.370 nan 0.000 0.544 139 P HA -0.124 nan 4.420 nan 0.000 0.227 139 P C 0.939 178.210 177.300 -0.049 0.000 1.145 139 P CA 0.863 63.901 63.100 -0.103 0.000 0.769 139 P CB 0.241 31.890 31.700 -0.085 0.000 0.769 140 K N -1.592 118.787 120.400 -0.035 0.000 2.366 140 K HA 0.025 4.345 4.320 0.000 0.000 0.198 140 K C 0.276 176.878 176.600 0.003 0.000 1.044 140 K CA 0.447 56.727 56.287 -0.010 0.000 0.973 140 K CB -0.041 32.455 32.500 -0.006 0.000 0.767 140 K HN 0.169 nan 8.250 nan 0.000 0.475 141 L N 1.328 122.549 121.223 -0.003 0.000 2.325 141 L HA 0.247 4.587 4.340 0.000 0.000 0.278 141 L C -0.554 176.299 176.870 -0.028 0.000 1.023 141 L CA -0.395 54.450 54.840 0.008 0.000 0.811 141 L CB 1.498 43.563 42.059 0.010 0.000 1.249 141 L HN -0.153 nan 8.230 nan 0.000 0.431 142 D N 1.464 121.881 120.400 0.028 0.000 2.233 142 D HA 0.386 5.026 4.640 0.000 0.000 0.240 142 D C -0.799 175.487 176.300 -0.022 0.000 1.074 142 D CA 0.088 54.065 54.000 -0.038 0.000 0.838 142 D CB 0.935 41.792 40.800 0.096 0.000 1.124 142 D HN 0.119 nan 8.370 nan 0.000 0.475 143 Y N 1.168 121.083 120.300 -0.642 0.000 2.534 143 Y HA 0.576 5.126 4.550 0.000 0.000 0.329 143 Y C 0.196 175.647 175.900 -0.748 0.000 1.154 143 Y CA -1.208 56.468 58.100 -0.707 0.000 1.192 143 Y CB 1.181 39.112 38.460 -0.881 0.000 1.275 143 Y HN 0.215 nan 8.280 nan 0.000 0.491 144 I N 3.469 123.861 120.570 -0.296 0.000 2.468 144 I HA 0.370 4.540 4.170 0.000 0.000 0.285 144 I C -0.621 175.493 176.117 -0.006 0.000 1.039 144 I CA -0.656 60.538 61.300 -0.176 0.000 1.074 144 I CB 1.314 39.180 38.000 -0.224 0.000 1.228 144 I HN 0.382 nan 8.210 nan 0.000 0.436 145 K N 4.707 125.216 120.400 0.183 0.000 2.466 145 K HA 0.548 4.868 4.320 0.000 0.000 0.277 145 K C -1.026 175.617 176.600 0.070 0.000 1.039 145 K CA -1.056 55.319 56.287 0.146 0.000 0.904 145 K CB 2.274 34.940 32.500 0.277 0.000 1.506 145 K HN 0.451 nan 8.250 nan 0.000 0.441 146 R N 0.368 120.861 120.500 -0.011 0.000 2.346 146 R HA 0.457 4.797 4.340 0.000 0.000 0.311 146 R C -0.706 175.577 176.300 -0.028 0.000 0.983 146 R CA -0.277 55.787 56.100 -0.061 0.000 0.880 146 R CB 1.219 31.415 30.300 -0.174 0.000 1.100 146 R HN 0.709 nan 8.270 nan 0.000 0.453 147 A N 4.965 127.781 122.820 -0.008 0.000 2.671 147 A HA 0.163 4.483 4.320 0.000 0.000 0.306 147 A C 1.086 178.712 177.584 0.071 0.000 1.473 147 A CA -0.496 51.561 52.037 0.034 0.000 1.155 147 A CB -0.154 18.860 19.000 0.023 0.000 1.123 147 A HN 0.748 nan 8.150 nan 0.000 0.545 148 V N 0.989 120.957 119.914 0.090 0.000 3.052 148 V HA 0.348 4.468 4.120 0.000 0.000 0.254 148 V C 0.899 177.074 176.094 0.134 0.000 1.100 148 V CA 0.884 63.250 62.300 0.110 0.000 1.112 148 V CB -0.542 31.357 31.823 0.126 0.000 0.738 148 V HN 0.740 nan 8.190 nan 0.000 0.469 149 G N 0.746 109.660 108.800 0.190 0.000 2.544 149 G HA2 0.674 4.634 3.960 0.000 0.000 0.313 149 G HA3 0.674 4.634 3.960 0.000 0.000 0.313 149 G C -1.093 173.890 174.900 0.138 0.000 1.316 149 G CA -0.659 44.530 45.100 0.149 0.000 0.944 149 G HN 0.259 nan 8.290 nan 0.000 0.489 150 L N 2.220 123.470 121.223 0.045 0.000 2.332 150 L HA 0.435 4.775 4.340 0.000 0.000 0.269 150 L C -2.100 174.653 176.870 -0.195 0.000 1.016 150 L CA -2.315 52.493 54.840 -0.053 0.000 0.809 150 L CB 2.434 44.496 42.059 0.006 0.000 1.280 150 L HN 0.248 nan 8.230 nan 0.000 0.447 151 P HA -0.043 nan 4.420 nan 0.000 0.259 151 P C 0.648 177.827 177.300 -0.202 0.000 1.163 151 P CA 1.279 64.176 63.100 -0.338 0.000 0.760 151 P CB 0.391 31.871 31.700 -0.367 0.000 0.762 152 G N 2.397 111.088 108.800 -0.181 0.000 2.234 152 G HA2 -0.196 3.764 3.960 0.000 0.000 0.235 152 G HA3 -0.196 3.764 3.960 0.000 0.000 0.235 152 G C -0.009 174.842 174.900 -0.082 0.000 0.997 152 G CA -0.298 44.731 45.100 -0.119 0.000 0.623 152 G HN 0.491 nan 8.290 nan 0.000 0.514 153 D N 0.946 121.301 120.400 -0.075 0.000 2.414 153 D HA 0.414 5.054 4.640 0.000 0.000 0.242 153 D C 0.494 176.779 176.300 -0.025 0.000 1.129 153 D CA 0.325 54.302 54.000 -0.039 0.000 0.885 153 D CB 1.163 41.950 40.800 -0.022 0.000 1.198 153 D HN 0.457 nan 8.370 nan 0.000 0.437 154 K N 1.616 122.008 120.400 -0.012 0.000 2.263 154 K HA 0.381 4.701 4.320 0.000 0.000 0.272 154 K C -1.335 175.266 176.600 0.002 0.000 1.033 154 K CA -0.598 55.689 56.287 0.001 0.000 0.884 154 K CB 0.677 33.174 32.500 -0.006 0.000 1.107 154 K HN 0.100 nan 8.250 nan 0.000 0.460 155 V N 3.868 123.784 119.914 0.003 0.000 2.417 155 V HA 0.348 4.468 4.120 0.000 0.000 0.291 155 V C -0.418 175.723 176.094 0.078 0.000 1.024 155 V CA -0.598 61.687 62.300 -0.025 0.000 0.861 155 V CB 1.792 33.436 31.823 -0.299 0.000 0.985 155 V HN 0.842 nan 8.190 nan 0.000 0.436 156 T N 4.552 119.166 114.554 0.099 0.000 2.848 156 T HA 0.510 4.860 4.350 0.000 0.000 0.285 156 T C -1.461 173.395 174.700 0.259 0.000 0.995 156 T CA -0.368 61.803 62.100 0.117 0.000 0.970 156 T CB 1.286 70.174 68.868 0.033 0.000 0.976 156 T HN 0.505 nan 8.240 nan 0.000 0.441 157 Y N 2.718 123.119 120.300 0.170 0.000 2.328 157 Y HA 0.425 4.974 4.550 -0.000 0.000 0.336 157 Y C -0.618 175.368 175.900 0.144 0.000 0.960 157 Y CA -1.570 56.649 58.100 0.198 0.000 1.134 157 Y CB 1.143 39.791 38.460 0.314 0.000 1.166 157 Y HN 0.513 nan 8.280 nan 0.000 0.464 158 D N 8.447 128.652 120.400 -0.323 0.000 2.380 158 D HA 0.254 4.894 4.640 0.000 0.000 0.230 158 D C -2.082 173.875 176.300 -0.573 0.000 1.154 158 D CA -2.342 51.474 54.000 -0.307 0.000 0.859 158 D CB 1.937 42.604 40.800 -0.222 0.000 1.045 158 D HN 0.344 nan 8.370 nan 0.000 0.495 159 P HA -0.085 nan 4.420 nan 0.000 0.226 159 P C 1.399 178.605 177.300 -0.156 0.000 1.153 159 P CA 0.288 63.258 63.100 -0.216 0.000 0.777 159 P CB 0.541 32.247 31.700 0.010 0.000 0.794 160 V N 0.464 120.285 119.914 -0.154 0.000 2.300 160 V HA -0.139 3.981 4.120 0.000 0.000 0.241 160 V C 2.499 178.520 176.094 -0.123 0.000 1.034 160 V CA 2.393 64.631 62.300 -0.103 0.000 1.021 160 V CB -1.492 30.282 31.823 -0.082 0.000 0.662 160 V HN 0.246 nan 8.190 nan 0.000 0.458 161 S N -0.939 114.660 115.700 -0.169 0.000 2.489 161 S HA -0.048 4.422 4.470 0.000 0.000 0.228 161 S C 0.925 175.381 174.600 -0.239 0.000 0.995 161 S CA 0.321 58.413 58.200 -0.180 0.000 0.934 161 S CB -0.396 62.694 63.200 -0.184 0.000 0.771 161 S HN 0.592 nan 8.310 nan 0.000 0.522 162 K N 1.045 121.254 120.400 -0.318 0.000 3.150 162 K HA -0.148 4.172 4.320 0.000 0.000 0.267 162 K C -0.935 175.513 176.600 -0.253 0.000 1.028 162 K CA 0.857 56.957 56.287 -0.312 0.000 0.753 162 K CB -1.697 30.790 32.500 -0.022 0.000 1.288 162 K HN 0.688 nan 8.250 nan 0.000 0.473 163 E N 0.255 120.234 120.200 -0.368 0.000 2.288 163 E HA 0.456 4.806 4.350 0.000 0.000 0.268 163 E C -0.390 176.282 176.600 0.120 0.000 0.885 163 E CA -0.947 55.300 56.400 -0.255 0.000 0.767 163 E CB 1.836 31.253 29.700 -0.471 0.000 1.220 163 E HN 0.072 nan 8.360 nan 0.000 0.427 164 L N 1.228 122.696 121.223 0.410 0.000 2.343 164 L HA 0.454 4.794 4.340 0.000 0.000 0.275 164 L C -0.116 176.912 176.870 0.262 0.000 1.056 164 L CA -0.218 54.851 54.840 0.382 0.000 0.804 164 L CB 1.663 43.945 42.059 0.371 0.000 1.203 164 L HN 0.465 nan 8.230 nan 0.000 0.440 165 T N 3.627 118.288 114.554 0.178 0.000 2.841 165 T HA 0.634 4.984 4.350 0.000 0.000 0.285 165 T C -0.546 174.206 174.700 0.087 0.000 0.991 165 T CA -0.291 61.879 62.100 0.117 0.000 0.966 165 T CB 1.150 70.064 68.868 0.077 0.000 0.962 165 T HN 0.252 nan 8.240 nan 0.000 0.438 166 I N 3.049 123.659 120.570 0.067 0.000 2.466 166 I HA 0.375 4.545 4.170 0.000 0.000 0.289 166 I C -0.385 175.748 176.117 0.027 0.000 1.026 166 I CA -0.751 60.575 61.300 0.043 0.000 1.078 166 I CB 2.266 40.294 38.000 0.047 0.000 1.249 166 I HN 0.418 nan 8.210 nan 0.000 0.429 167 Q N 7.087 126.895 119.800 0.013 0.000 2.454 167 Q HA 0.370 4.710 4.340 0.000 0.000 0.255 167 Q C -2.531 173.466 176.000 -0.004 0.000 1.034 167 Q CA -1.883 53.923 55.803 0.005 0.000 0.736 167 Q CB 1.835 30.574 28.738 0.001 0.000 1.210 167 Q HN 0.265 nan 8.270 nan 0.000 0.500 168 P HA -0.065 nan 4.420 nan 0.000 0.267 168 P C 0.690 177.978 177.300 -0.020 0.000 1.200 168 P CA 0.715 63.807 63.100 -0.013 0.000 0.772 168 P CB 0.550 32.246 31.700 -0.007 0.000 0.855 169 G N 1.970 110.751 108.800 -0.032 0.000 2.296 169 G HA2 -0.294 3.666 3.960 0.000 0.000 0.282 169 G HA3 -0.294 3.666 3.960 0.000 0.000 0.282 169 G C 0.392 175.273 174.900 -0.031 0.000 1.014 169 G CA 0.160 45.239 45.100 -0.036 0.000 0.812 169 G HN 0.740 nan 8.290 nan 0.000 0.508 170 c N 2.039 120.621 118.600 -0.029 0.000 2.572 170 c HA 0.697 5.267 4.570 0.000 0.000 0.428 170 c C 1.677 175.750 174.090 -0.029 0.000 1.269 170 c CA 0.141 56.455 56.329 -0.025 0.000 1.640 170 c CB -1.333 41.166 42.510 -0.018 0.000 1.977 170 c HN 0.832 nan 8.230 nan 0.000 0.571 171 S N -0.123 115.555 115.700 -0.037 0.000 2.575 171 S HA 0.153 4.623 4.470 0.000 0.000 0.237 171 S C 0.679 175.258 174.600 -0.034 0.000 0.975 171 S CA -0.172 58.002 58.200 -0.042 0.000 0.960 171 S CB -0.021 63.141 63.200 -0.063 0.000 0.822 171 S HN 0.551 nan 8.310 nan 0.000 0.472 172 S N 0.903 116.586 115.700 -0.028 0.000 2.754 172 S HA 0.544 5.014 4.470 0.000 0.000 0.247 172 S C 1.205 175.794 174.600 -0.019 0.000 1.031 172 S CA -0.141 58.045 58.200 -0.023 0.000 1.014 172 S CB 0.412 63.599 63.200 -0.023 0.000 0.918 172 S HN 0.956 nan 8.310 nan 0.000 0.519 173 G N 2.811 111.599 108.800 -0.019 0.000 2.166 173 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 173 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 173 G C 0.121 175.010 174.900 -0.018 0.000 0.986 173 G CA 0.429 45.518 45.100 -0.018 0.000 0.683 173 G HN 0.598 nan 8.290 nan 0.000 0.527 174 Q N 0.017 119.806 119.800 -0.018 0.000 2.354 174 Q HA 0.629 4.969 4.340 0.000 0.000 0.244 174 Q C 0.166 176.156 176.000 -0.017 0.000 0.969 174 Q CA -0.080 55.713 55.803 -0.017 0.000 0.885 174 Q CB 1.155 29.883 28.738 -0.016 0.000 1.241 174 Q HN 1.125 nan 8.270 nan 0.000 0.461 175 A N 2.607 125.418 122.820 -0.015 0.000 2.671 175 A HA 0.355 4.675 4.320 0.000 0.000 0.306 175 A C 0.472 178.048 177.584 -0.013 0.000 1.473 175 A CA -0.657 51.370 52.037 -0.015 0.000 1.155 175 A CB -1.195 17.796 19.000 -0.014 0.000 1.123 175 A HN 0.787 nan 8.150 nan 0.000 0.545 176 c N 1.032 119.624 118.600 -0.013 0.000 2.605 176 c HA 0.532 5.102 4.570 0.000 0.000 0.404 176 c C 0.889 174.974 174.090 -0.008 0.000 1.284 176 c CA -0.492 55.830 56.329 -0.011 0.000 2.199 176 c CB 0.122 42.625 42.510 -0.011 0.000 2.647 176 c HN 0.857 nan 8.230 nan 0.000 0.604 177 E N 0.440 120.637 120.200 -0.006 0.000 2.485 177 E HA 0.017 4.367 4.350 0.000 0.000 0.213 177 E C 0.402 177.002 176.600 -0.001 0.000 0.923 177 E CA -0.228 56.170 56.400 -0.004 0.000 1.054 177 E CB 0.112 29.810 29.700 -0.004 0.000 1.077 177 E HN 0.869 nan 8.360 nan 0.000 0.509 178 N N 1.780 120.479 118.700 -0.002 0.000 2.371 178 N HA 0.192 4.932 4.740 0.000 0.000 0.243 178 N C -0.471 175.042 175.510 0.004 0.000 1.287 178 N CA 0.218 53.268 53.050 0.000 0.000 0.911 178 N CB 1.114 39.600 38.487 -0.002 0.000 1.142 178 N HN -0.062 nan 8.380 nan 0.000 0.451 179 A N 0.476 123.300 122.820 0.007 0.000 2.530 179 A HA 0.363 4.683 4.320 0.000 0.000 0.297 179 A C -0.955 176.637 177.584 0.015 0.000 1.059 179 A CA -0.839 51.206 52.037 0.013 0.000 0.782 179 A CB 0.505 19.515 19.000 0.016 0.000 1.301 179 A HN 0.682 nan 8.150 nan 0.000 0.394 180 L N 3.292 124.526 121.223 0.018 0.000 2.485 180 L HA 0.464 4.804 4.340 0.000 0.000 0.275 180 L C -2.166 174.715 176.870 0.019 0.000 1.207 180 L CA -0.741 54.110 54.840 0.018 0.000 0.855 180 L CB 0.203 42.276 42.059 0.023 0.000 1.114 180 L HN 0.459 nan 8.230 nan 0.000 0.485 181 P HA 0.154 nan 4.420 nan 0.000 0.270 181 P C -1.389 175.909 177.300 -0.004 0.000 1.242 181 P CA 0.034 63.138 63.100 0.006 0.000 0.768 181 P CB 0.726 32.426 31.700 0.001 0.000 0.820 182 V N 4.137 124.051 119.914 0.000 0.000 2.447 182 V HA 0.438 4.558 4.120 0.000 0.000 0.292 182 V C 0.153 176.210 176.094 -0.061 0.000 1.021 182 V CA -0.394 61.881 62.300 -0.042 0.000 0.850 182 V CB 1.778 33.621 31.823 0.033 0.000 1.005 182 V HN 0.594 nan 8.190 nan 0.000 0.426 183 T N 1.414 115.857 114.554 -0.185 0.000 2.907 183 T HA 0.811 5.161 4.350 0.000 0.000 0.292 183 T C -1.175 173.325 174.700 -0.332 0.000 1.043 183 T CA -0.732 61.297 62.100 -0.118 0.000 1.003 183 T CB 1.969 70.809 68.868 -0.047 0.000 1.084 183 T HN 0.260 nan 8.240 nan 0.000 0.483 184 Y N 0.804 121.107 120.300 0.005 0.000 2.446 184 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 184 Y C 1.018 176.918 175.900 -0.000 0.000 0.984 184 Y CA -0.853 57.246 58.100 -0.002 0.000 1.058 184 Y CB 2.222 40.687 38.460 0.008 0.000 1.220 184 Y HN 1.023 nan 8.280 nan 0.000 0.455 185 S N 0.904 116.681 115.700 0.128 0.000 2.686 185 S HA 0.376 4.846 4.470 0.000 0.000 0.270 185 S C -0.401 174.256 174.600 0.096 0.000 1.194 185 S CA -0.950 57.299 58.200 0.081 0.000 0.990 185 S CB 0.477 63.705 63.200 0.046 0.000 1.029 185 S HN 0.635 nan 8.310 nan 0.000 0.560 186 N N 0.111 118.850 118.700 0.064 0.000 2.492 186 N HA 0.278 5.018 4.740 0.000 0.000 0.260 186 N C -0.708 174.837 175.510 0.057 0.000 1.215 186 N CA -0.258 52.825 53.050 0.055 0.000 0.923 186 N CB 0.375 38.886 38.487 0.040 0.000 1.092 186 N HN 0.495 nan 8.380 nan 0.000 0.448 187 V N 2.205 122.150 119.914 0.052 0.000 2.655 187 V HA 0.084 4.204 4.120 0.000 0.000 0.300 187 V C 0.404 176.528 176.094 0.049 0.000 1.044 187 V CA 0.368 62.700 62.300 0.054 0.000 1.095 187 V CB 0.279 32.129 31.823 0.044 0.000 0.952 187 V HN 0.596 nan 8.190 nan 0.000 0.485 188 E N 4.478 124.712 120.200 0.056 0.000 2.367 188 E HA 0.438 4.788 4.350 0.000 0.000 0.273 188 E C -2.795 173.841 176.600 0.059 0.000 0.903 188 E CA -2.236 54.194 56.400 0.050 0.000 0.764 188 E CB 2.096 31.823 29.700 0.045 0.000 1.252 188 E HN 0.323 nan 8.360 nan 0.000 0.446 189 P HA 0.001 nan 4.420 nan 0.000 0.268 189 P C -0.140 177.198 177.300 0.062 0.000 1.204 189 P CA 0.221 63.357 63.100 0.060 0.000 0.768 189 P CB 0.613 32.340 31.700 0.045 0.000 0.842 190 S N 1.345 117.099 115.700 0.089 0.000 2.713 190 S HA 0.251 4.721 4.470 0.000 0.000 0.277 190 S C 0.707 175.311 174.600 0.007 0.000 1.168 190 S CA -0.411 57.845 58.200 0.093 0.000 0.994 190 S CB 0.612 63.938 63.200 0.210 0.000 1.054 190 S HN 0.320 nan 8.310 nan 0.000 0.555 191 D N -0.303 120.007 120.400 -0.150 0.000 2.363 191 D HA 0.183 4.823 4.640 0.000 0.000 0.220 191 D C -0.493 175.496 176.300 -0.517 0.000 0.994 191 D CA 0.644 54.407 54.000 -0.393 0.000 0.890 191 D CB -0.148 40.280 40.800 -0.619 0.000 0.906 191 D HN 0.406 nan 8.370 nan 0.000 0.530 192 F N 0.216 120.225 119.950 0.098 0.000 2.458 192 F HA 0.368 4.895 4.527 0.000 0.000 0.330 192 F C 0.401 176.308 175.800 0.177 0.000 1.082 192 F CA -0.988 57.099 58.000 0.144 0.000 0.995 192 F CB 1.625 40.706 39.000 0.136 0.000 1.170 192 F HN -0.427 nan 8.300 nan 0.000 0.478 193 V N 2.234 122.398 119.914 0.416 0.000 2.540 193 V HA 0.361 4.481 4.120 0.000 0.000 0.302 193 V C -0.627 175.691 176.094 0.374 0.000 1.035 193 V CA -0.865 61.626 62.300 0.318 0.000 0.873 193 V CB 1.679 33.626 31.823 0.208 0.000 0.992 193 V HN 0.763 nan 8.190 nan 0.000 0.428 194 Q N 3.064 123.045 119.800 0.301 0.000 2.290 194 Q HA 0.567 4.907 4.340 0.000 0.000 0.259 194 Q C -0.141 175.920 176.000 0.102 0.000 0.941 194 Q CA -0.470 55.435 55.803 0.169 0.000 0.912 194 Q CB 1.602 30.462 28.738 0.203 0.000 1.244 194 Q HN 0.930 nan 8.270 nan 0.000 0.441 195 T N 0.701 115.267 114.554 0.020 0.000 2.944 195 T HA 0.733 5.083 4.350 0.000 0.000 0.284 195 T C -0.428 174.236 174.700 -0.060 0.000 1.010 195 T CA -0.684 61.327 62.100 -0.149 0.000 1.025 195 T CB 0.660 69.493 68.868 -0.059 0.000 1.079 195 T HN 0.427 nan 8.240 nan 0.000 0.516 196 F N -0.992 118.957 119.950 -0.001 0.000 2.565 196 F HA 0.738 5.265 4.527 0.000 0.000 0.313 196 F C 0.127 175.924 175.800 -0.005 0.000 1.091 196 F CA -1.434 56.557 58.000 -0.015 0.000 0.915 196 F CB 1.435 40.428 39.000 -0.012 0.000 1.208 196 F HN 0.648 nan 8.300 nan 0.000 0.453 197 S N 1.154 116.954 115.700 0.166 0.000 2.580 197 S HA 0.338 4.808 4.470 0.000 0.000 0.274 197 S C 0.554 175.241 174.600 0.145 0.000 1.329 197 S CA -0.706 57.552 58.200 0.096 0.000 1.036 197 S CB 0.435 63.674 63.200 0.064 0.000 0.919 197 S HN 0.638 nan 8.310 nan 0.000 0.515 198 R N 3.519 124.081 120.500 0.103 0.000 3.351 198 R HA 0.151 4.491 4.340 0.000 0.000 0.296 198 R C -0.134 176.206 176.300 0.066 0.000 1.427 198 R CA -0.173 55.992 56.100 0.109 0.000 1.257 198 R CB -0.518 29.836 30.300 0.091 0.000 1.378 198 R HN 0.593 nan 8.270 nan 0.000 0.610 199 R N 1.462 121.997 120.500 0.058 0.000 2.976 199 R HA -0.120 4.220 4.340 0.000 0.000 0.354 199 R C 0.025 176.343 176.300 0.031 0.000 0.794 199 R CA 0.340 56.463 56.100 0.038 0.000 1.085 199 R CB -0.701 29.619 30.300 0.034 0.000 0.896 199 R HN 0.452 nan 8.270 nan 0.000 0.393 200 N N 1.628 120.343 118.700 0.026 0.000 2.701 200 N HA -0.311 4.429 4.740 0.000 0.000 0.252 200 N C 0.892 176.414 175.510 0.021 0.000 1.002 200 N CA 0.431 53.493 53.050 0.021 0.000 0.758 200 N CB -0.501 37.996 38.487 0.016 0.000 0.937 200 N HN 1.011 nan 8.380 nan 0.000 0.538 201 G N -2.416 106.401 108.800 0.029 0.000 2.397 201 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 201 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 201 G C 0.554 175.470 174.900 0.026 0.000 1.077 201 G CA 0.071 45.187 45.100 0.027 0.000 0.649 201 G HN 0.731 nan 8.290 nan 0.000 0.511 202 G N -0.033 108.779 108.800 0.020 0.000 2.489 202 G HA2 0.578 4.538 3.960 0.000 0.000 0.271 202 G HA3 0.578 4.538 3.960 0.000 0.000 0.271 202 G C -0.320 174.593 174.900 0.023 0.000 1.427 202 G CA 0.453 45.557 45.100 0.006 0.000 1.057 202 G HN 0.574 nan 8.290 nan 0.000 0.532 203 E N -2.017 118.179 120.200 -0.008 0.000 2.367 203 E HA 0.647 4.997 4.350 0.000 0.000 0.273 203 E C -0.697 175.918 176.600 0.024 0.000 0.903 203 E CA -0.544 55.865 56.400 0.016 0.000 0.764 203 E CB 2.365 31.943 29.700 -0.204 0.000 1.252 203 E HN 0.739 nan 8.360 nan 0.000 0.446 204 A N 1.278 124.154 122.820 0.093 0.000 2.465 204 A HA 0.501 4.821 4.320 0.000 0.000 0.292 204 A C -0.514 177.128 177.584 0.097 0.000 1.041 204 A CA -0.742 51.332 52.037 0.062 0.000 0.718 204 A CB 1.547 20.573 19.000 0.044 0.000 1.266 204 A HN 0.438 nan 8.150 nan 0.000 0.403 205 T N 1.299 115.885 114.554 0.053 0.000 2.905 205 T HA 0.238 4.588 4.350 0.000 0.000 0.299 205 T C 1.299 175.982 174.700 -0.029 0.000 1.024 205 T CA 1.113 63.217 62.100 0.006 0.000 1.151 205 T CB 0.015 68.829 68.868 -0.090 0.000 0.987 205 T HN 1.550 nan 8.240 nan 0.000 0.535 206 S N 2.805 118.482 115.700 -0.039 0.000 2.559 206 S HA 0.582 5.052 4.470 0.000 0.000 0.226 206 S C 0.877 175.436 174.600 -0.069 0.000 1.000 206 S CA 0.093 58.283 58.200 -0.017 0.000 0.948 206 S CB 0.356 63.581 63.200 0.042 0.000 0.870 206 S HN 1.367 nan 8.310 nan 0.000 0.497 207 G N 0.403 109.045 108.800 -0.263 0.000 2.369 207 G HA2 0.341 4.301 3.960 0.000 0.000 0.307 207 G HA3 0.341 4.301 3.960 0.000 0.000 0.307 207 G C -1.815 172.652 174.900 -0.721 0.000 1.327 207 G CA -1.124 43.697 45.100 -0.465 0.000 0.963 207 G HN 0.163 nan 8.290 nan 0.000 0.590 208 F N -0.443 119.282 119.950 -0.375 0.000 2.520 208 F HA 0.854 5.381 4.527 -0.000 0.000 0.322 208 F C -0.237 175.268 175.800 -0.491 0.000 1.103 208 F CA -0.693 57.175 58.000 -0.220 0.000 0.926 208 F CB 2.179 41.072 39.000 -0.177 0.000 1.154 208 F HN 0.363 nan 8.300 nan 0.000 0.453 209 F N 0.393 120.555 119.950 0.354 0.000 2.565 209 F HA 0.344 4.871 4.527 -0.000 0.000 0.313 209 F C -0.190 175.785 175.800 0.291 0.000 1.091 209 F CA -1.081 57.077 58.000 0.263 0.000 0.915 209 F CB 1.999 41.072 39.000 0.121 0.000 1.208 209 F HN 0.385 nan 8.300 nan 0.000 0.453 210 E N 2.388 122.796 120.200 0.346 0.000 2.152 210 E HA 0.555 4.905 4.350 0.000 0.000 0.285 210 E C -1.579 175.057 176.600 0.060 0.000 1.043 210 E CA -0.277 56.141 56.400 0.031 0.000 0.839 210 E CB 0.863 30.536 29.700 -0.044 0.000 1.069 210 E HN 0.445 nan 8.360 nan 0.000 0.399 211 V N 6.348 126.262 119.914 0.001 0.000 2.588 211 V HA 0.346 4.466 4.120 0.000 0.000 0.304 211 V C -2.230 173.848 176.094 -0.027 0.000 1.042 211 V CA -2.158 60.150 62.300 0.014 0.000 0.877 211 V CB 1.682 33.531 31.823 0.042 0.000 0.996 211 V HN 0.795 nan 8.190 nan 0.000 0.425 212 P HA 0.086 nan 4.420 nan 0.000 0.265 212 P C 0.594 177.882 177.300 -0.019 0.000 1.187 212 P CA 0.144 63.228 63.100 -0.026 0.000 0.766 212 P CB 0.512 32.201 31.700 -0.018 0.000 0.820 213 K N 2.186 122.574 120.400 -0.021 0.000 2.360 213 K HA -0.134 4.186 4.320 0.000 0.000 0.201 213 K C 1.193 177.793 176.600 -0.001 0.000 1.046 213 K CA 1.176 57.458 56.287 -0.009 0.000 0.945 213 K CB -0.278 32.217 32.500 -0.008 0.000 0.750 213 K HN 0.539 nan 8.250 nan 0.000 0.464 214 N N 0.819 119.517 118.700 -0.004 0.000 2.314 214 N HA -0.023 4.717 4.740 0.000 0.000 0.200 214 N C -0.402 175.106 175.510 -0.003 0.000 1.135 214 N CA 0.173 53.222 53.050 -0.001 0.000 0.835 214 N CB 0.290 38.775 38.487 -0.003 0.000 0.989 214 N HN 0.174 nan 8.380 nan 0.000 0.478 215 E N -0.284 119.913 120.200 -0.004 0.000 2.320 215 E HA 0.457 4.807 4.350 0.000 0.000 0.264 215 E C -0.577 176.019 176.600 -0.006 0.000 0.923 215 E CA -0.893 55.502 56.400 -0.009 0.000 0.796 215 E CB 1.817 31.508 29.700 -0.015 0.000 1.262 215 E HN 0.289 nan 8.360 nan 0.000 0.428 216 T N -1.542 113.003 114.554 -0.015 0.000 2.901 216 T HA 0.581 4.931 4.350 0.000 0.000 0.293 216 T C -0.774 173.900 174.700 -0.044 0.000 1.084 216 T CA -1.001 61.089 62.100 -0.016 0.000 1.008 216 T CB 2.043 70.905 68.868 -0.010 0.000 1.170 216 T HN 0.345 nan 8.240 nan 0.000 0.509 217 K N 0.720 121.085 120.400 -0.058 0.000 2.378 217 K HA 0.463 4.783 4.320 0.000 0.000 0.252 217 K C -0.825 175.698 176.600 -0.127 0.000 0.931 217 K CA -0.585 55.634 56.287 -0.113 0.000 0.794 217 K CB 2.095 34.504 32.500 -0.152 0.000 1.181 217 K HN 0.702 nan 8.250 nan 0.000 0.425 218 E N 2.375 122.491 120.200 -0.139 0.000 2.398 218 E HA 0.045 4.394 4.350 0.000 0.000 0.263 218 E C -0.522 175.931 176.600 -0.245 0.000 1.046 218 E CA 0.785 57.103 56.400 -0.137 0.000 0.908 218 E CB 0.303 29.940 29.700 -0.104 0.000 0.963 218 E HN 0.618 nan 8.360 nan 0.000 0.431 219 N N 1.533 120.066 118.700 -0.278 0.000 2.740 219 N HA -0.168 4.572 4.740 0.000 0.000 0.248 219 N C -0.767 173.997 175.510 -1.244 0.000 1.062 219 N CA 1.382 54.016 53.050 -0.693 0.000 0.704 219 N CB -1.250 36.922 38.487 -0.524 0.000 0.968 219 N HN 0.489 nan 8.380 nan 0.000 0.547 220 G N -0.516 107.918 108.800 -0.610 0.000 2.659 220 G HA2 0.686 4.646 3.960 0.000 0.000 0.296 220 G HA3 0.686 4.646 3.960 0.000 0.000 0.296 220 G C -1.125 173.796 174.900 0.036 0.000 1.369 220 G CA -0.615 44.282 45.100 -0.338 0.000 0.937 220 G HN 0.172 nan 8.290 nan 0.000 0.485 221 I N 0.427 121.121 120.570 0.207 0.000 2.436 221 I HA 0.667 4.837 4.170 0.000 0.000 0.289 221 I C 0.100 176.334 176.117 0.195 0.000 1.010 221 I CA -1.413 60.026 61.300 0.232 0.000 1.098 221 I CB 1.841 40.018 38.000 0.295 0.000 1.266 221 I HN 0.464 nan 8.210 nan 0.000 0.434 222 R N 7.156 127.749 120.500 0.154 0.000 2.449 222 R HA 0.383 4.723 4.340 0.000 0.000 0.296 222 R C -1.329 175.072 176.300 0.168 0.000 1.047 222 R CA 0.150 56.340 56.100 0.151 0.000 1.018 222 R CB 0.014 30.378 30.300 0.106 0.000 0.962 222 R HN 0.720 nan 8.270 nan 0.000 0.428 223 L N 3.020 124.367 121.223 0.208 0.000 2.418 223 L HA 0.302 4.642 4.340 0.000 0.000 0.265 223 L C 0.321 177.286 176.870 0.159 0.000 1.143 223 L CA -0.439 54.520 54.840 0.200 0.000 0.809 223 L CB 1.407 43.614 42.059 0.246 0.000 1.124 223 L HN 0.703 nan 8.230 nan 0.000 0.456 224 S N 0.701 116.482 115.700 0.136 0.000 2.654 224 S HA 0.442 4.912 4.470 0.000 0.000 0.283 224 S C -0.521 174.149 174.600 0.118 0.000 1.180 224 S CA -0.657 57.610 58.200 0.111 0.000 1.021 224 S CB 1.888 65.141 63.200 0.090 0.000 1.018 224 S HN 0.585 nan 8.310 nan 0.000 0.532 225 E N 0.935 121.198 120.200 0.105 0.000 2.356 225 E HA 0.599 4.949 4.350 0.000 0.000 0.275 225 E C -1.092 175.563 176.600 0.092 0.000 0.904 225 E CA -0.828 55.636 56.400 0.107 0.000 0.757 225 E CB 1.364 31.135 29.700 0.118 0.000 1.232 225 E HN 0.769 nan 8.360 nan 0.000 0.442 226 R N 1.731 122.286 120.500 0.093 0.000 2.747 226 R HA 0.486 4.826 4.340 0.000 0.000 0.272 226 R C -1.420 174.917 176.300 0.062 0.000 1.032 226 R CA -1.108 55.046 56.100 0.090 0.000 0.896 226 R CB 1.084 31.459 30.300 0.126 0.000 1.253 226 R HN 0.256 nan 8.270 nan 0.000 0.461 227 K N 0.616 121.035 120.400 0.032 0.000 2.138 227 K HA 0.226 4.546 4.320 0.000 0.000 0.263 227 K C -1.041 175.469 176.600 -0.150 0.000 0.965 227 K CA -0.596 55.650 56.287 -0.069 0.000 0.868 227 K CB 1.868 34.337 32.500 -0.052 0.000 1.083 227 K HN 0.544 nan 8.250 nan 0.000 0.443 228 E N 1.977 121.945 120.200 -0.387 0.000 2.176 228 E HA 0.214 4.564 4.350 0.000 0.000 0.267 228 E C -1.280 175.035 176.600 -0.475 0.000 0.893 228 E CA -0.593 55.443 56.400 -0.606 0.000 0.761 228 E CB 1.438 30.832 29.700 -0.510 0.000 1.133 228 E HN 0.386 nan 8.360 nan 0.000 0.409 229 T N 5.446 119.759 114.554 -0.402 0.000 2.758 229 T HA 0.343 4.693 4.350 0.000 0.000 0.285 229 T C -0.185 174.433 174.700 -0.136 0.000 0.981 229 T CA -0.498 61.490 62.100 -0.186 0.000 0.965 229 T CB 0.340 69.130 68.868 -0.131 0.000 0.927 229 T HN 0.402 nan 8.240 nan 0.000 0.448 230 L N 4.013 125.223 121.223 -0.021 0.000 2.272 230 L HA 0.503 4.843 4.340 0.000 0.000 0.284 230 L C 1.408 178.289 176.870 0.018 0.000 1.045 230 L CA -0.367 54.483 54.840 0.016 0.000 0.842 230 L CB 0.229 42.335 42.059 0.078 0.000 1.224 230 L HN 0.989 nan 8.230 nan 0.000 0.430 231 G N 3.974 112.777 108.800 0.005 0.000 2.675 231 G HA2 -0.423 3.537 3.960 0.000 0.000 0.312 231 G HA3 -0.423 3.537 3.960 0.000 0.000 0.312 231 G C 0.335 175.238 174.900 0.005 0.000 1.186 231 G CA 0.755 45.861 45.100 0.009 0.000 0.965 231 G HN 0.887 nan 8.290 nan 0.000 0.548 232 D N -0.365 120.043 120.400 0.013 0.000 2.501 232 D HA 0.448 5.088 4.640 0.000 0.000 0.224 232 D C 0.270 176.582 176.300 0.020 0.000 1.202 232 D CA 0.047 54.053 54.000 0.011 0.000 0.829 232 D CB 0.714 41.521 40.800 0.011 0.000 1.023 232 D HN 0.563 nan 8.370 nan 0.000 0.499 233 V N 0.777 120.710 119.914 0.033 0.000 2.370 233 V HA 0.437 4.557 4.120 0.000 0.000 0.283 233 V C 0.109 176.249 176.094 0.076 0.000 1.023 233 V CA -0.461 61.874 62.300 0.057 0.000 0.857 233 V CB 1.548 33.413 31.823 0.070 0.000 0.985 233 V HN 0.141 nan 8.190 nan 0.000 0.443 234 T N 5.026 119.621 114.554 0.067 0.000 2.797 234 T HA 0.710 5.060 4.350 0.000 0.000 0.279 234 T C -0.581 174.184 174.700 0.108 0.000 0.991 234 T CA -0.364 61.757 62.100 0.034 0.000 0.979 234 T CB 0.863 69.729 68.868 -0.004 0.000 0.943 234 T HN 1.058 nan 8.240 nan 0.000 0.444 235 H N 0.122 119.196 119.070 0.007 0.000 2.990 235 H HA 0.723 5.279 4.556 -0.000 0.000 0.336 235 H C -0.889 174.461 175.328 0.037 0.000 1.306 235 H CA -1.330 54.735 56.048 0.027 0.000 1.118 235 H CB 1.117 30.890 29.762 0.019 0.000 1.856 235 H HN 0.350 nan 8.280 nan 0.000 0.538 236 R N 0.496 121.048 120.500 0.087 0.000 2.573 236 R HA 0.621 4.961 4.340 0.000 0.000 0.272 236 R C -0.342 176.034 176.300 0.127 0.000 1.009 236 R CA -0.758 55.367 56.100 0.041 0.000 1.059 236 R CB 1.372 31.726 30.300 0.091 0.000 1.112 236 R HN 0.721 nan 8.270 nan 0.000 0.517 237 I N -1.754 118.869 120.570 0.089 0.000 2.969 237 I HA 0.527 4.697 4.170 0.000 0.000 0.307 237 I C -1.212 174.970 176.117 0.108 0.000 1.149 237 I CA -1.216 60.164 61.300 0.134 0.000 1.008 237 I CB 2.009 40.117 38.000 0.180 0.000 1.232 237 I HN 0.312 nan 8.210 nan 0.000 0.435 238 L N 2.781 124.058 121.223 0.089 0.000 2.362 238 L HA 0.712 5.052 4.340 0.000 0.000 0.271 238 L C -0.341 176.592 176.870 0.103 0.000 1.002 238 L CA -0.522 54.372 54.840 0.090 0.000 0.818 238 L CB 2.370 44.455 42.059 0.044 0.000 1.298 238 L HN 0.863 nan 8.230 nan 0.000 0.420 239 T N -1.052 113.572 114.554 0.118 0.000 2.907 239 T HA 0.617 4.967 4.350 0.000 0.000 0.292 239 T C -0.549 174.230 174.700 0.132 0.000 1.043 239 T CA -0.749 61.426 62.100 0.124 0.000 1.003 239 T CB 2.152 71.087 68.868 0.111 0.000 1.084 239 T HN 0.142 nan 8.240 nan 0.000 0.483 240 V N 4.339 124.336 119.914 0.137 0.000 2.318 240 V HA 0.297 4.417 4.120 0.000 0.000 0.271 240 V C -1.160 175.000 176.094 0.110 0.000 1.030 240 V CA -1.836 60.549 62.300 0.141 0.000 0.844 240 V CB 1.056 32.968 31.823 0.148 0.000 1.015 240 V HN 0.809 nan 8.190 nan 0.000 0.460 241 P HA -0.122 nan 4.420 nan 0.000 0.226 241 P C 1.041 178.377 177.300 0.061 0.000 1.146 241 P CA 1.170 64.315 63.100 0.075 0.000 0.773 241 P CB 0.227 31.971 31.700 0.073 0.000 0.772 242 I N -5.124 115.483 120.570 0.063 0.000 3.928 242 I HA 0.509 4.679 4.170 0.000 0.000 0.335 242 I C 0.554 176.688 176.117 0.028 0.000 1.325 242 I CA -0.643 60.680 61.300 0.038 0.000 1.107 242 I CB 0.181 38.198 38.000 0.028 0.000 1.014 242 I HN -0.250 nan 8.210 nan 0.000 0.400 243 A N 1.200 124.049 122.820 0.049 0.000 2.354 243 A HA 0.809 5.129 4.320 0.000 0.000 0.321 243 A C -0.780 176.847 177.584 0.070 0.000 1.125 243 A CA -0.513 51.556 52.037 0.055 0.000 0.799 243 A CB 1.668 20.712 19.000 0.073 0.000 1.293 243 A HN 0.440 nan 8.150 nan 0.000 0.452 244 Q N 0.648 120.494 119.800 0.077 0.000 2.320 244 Q HA 0.356 4.696 4.340 0.000 0.000 0.272 244 Q C -1.709 174.365 176.000 0.123 0.000 1.023 244 Q CA -0.711 55.146 55.803 0.090 0.000 0.855 244 Q CB 1.640 30.404 28.738 0.044 0.000 1.367 244 Q HN 0.752 nan 8.270 nan 0.000 0.406 245 D N 2.539 123.057 120.400 0.196 0.000 2.449 245 D HA 0.003 4.643 4.640 0.000 0.000 0.236 245 D C -0.542 175.809 176.300 0.085 0.000 1.149 245 D CA 0.656 54.810 54.000 0.257 0.000 0.878 245 D CB 0.710 41.778 40.800 0.448 0.000 1.198 245 D HN 0.375 nan 8.370 nan 0.000 0.446 246 Q N 1.195 121.044 119.800 0.082 0.000 2.456 246 Q HA 0.176 4.516 4.340 0.000 0.000 0.234 246 Q C 0.905 176.772 176.000 -0.221 0.000 1.061 246 Q CA -0.442 55.346 55.803 -0.026 0.000 0.896 246 Q CB 1.285 30.047 28.738 0.039 0.000 1.233 246 Q HN 0.250 nan 8.270 nan 0.000 0.506 247 V N 2.159 121.808 119.914 -0.443 0.000 2.546 247 V HA -0.262 3.858 4.120 0.000 0.000 0.254 247 V C 1.913 177.733 176.094 -0.458 0.000 1.076 247 V CA 2.300 64.076 62.300 -0.874 0.000 1.087 247 V CB -0.514 30.999 31.823 -0.518 0.000 0.674 247 V HN 0.985 nan 8.190 nan 0.000 0.470 248 G N -1.151 107.535 108.800 -0.191 0.000 2.559 248 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 248 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 248 G C 1.317 176.243 174.900 0.044 0.000 1.126 248 G CA 0.388 45.455 45.100 -0.055 0.000 0.778 248 G HN 0.519 nan 8.290 nan 0.000 0.543 249 M N -0.160 119.503 119.600 0.104 0.000 2.356 249 M HA 0.321 4.801 4.480 0.000 0.000 0.262 249 M C -0.287 176.310 176.300 0.494 0.000 1.097 249 M CA -0.426 55.044 55.300 0.284 0.000 0.991 249 M CB 0.527 33.311 32.600 0.308 0.000 1.450 249 M HN -0.041 nan 8.290 nan 0.000 0.495 250 Y N 0.003 120.425 120.300 0.203 0.000 2.385 250 Y HA -0.010 4.540 4.550 -0.000 0.000 0.346 250 Y C 0.152 176.185 175.900 0.221 0.000 1.270 250 Y CA -1.103 57.080 58.100 0.138 0.000 1.472 250 Y CB -0.156 38.397 38.460 0.156 0.000 1.354 250 Y HN 0.091 nan 8.280 nan 0.000 0.611 251 Y N 2.493 122.985 120.300 0.320 0.000 2.377 251 Y HA 0.246 4.796 4.550 0.000 0.000 0.330 251 Y C -0.194 175.922 175.900 0.360 0.000 1.108 251 Y CA -0.822 57.434 58.100 0.260 0.000 1.308 251 Y CB 0.393 38.923 38.460 0.118 0.000 1.216 251 Y HN 0.567 nan 8.280 nan 0.000 0.518 252 Q N 6.276 125.751 119.800 -0.542 0.000 2.333 252 Q HA 0.228 4.568 4.340 0.000 0.000 0.265 252 Q C -1.052 174.477 176.000 -0.785 0.000 0.989 252 Q CA -0.821 54.679 55.803 -0.506 0.000 0.842 252 Q CB 1.100 29.713 28.738 -0.209 0.000 1.262 252 Q HN 0.873 nan 8.270 nan 0.000 0.451 253 Q N 4.728 124.177 119.800 -0.584 0.000 2.314 253 Q HA 0.287 4.627 4.340 0.000 0.000 0.258 253 Q C -2.204 173.765 176.000 -0.050 0.000 0.954 253 Q CA -1.755 53.944 55.803 -0.174 0.000 0.890 253 Q CB 0.753 29.621 28.738 0.216 0.000 1.210 253 Q HN 0.392 nan 8.270 nan 0.000 0.410 254 P HA -0.026 nan 4.420 nan 0.000 0.262 254 P C 0.150 177.462 177.300 0.019 0.000 1.182 254 P CA 1.368 64.490 63.100 0.036 0.000 0.761 254 P CB 0.467 32.214 31.700 0.078 0.000 0.795 255 G N 1.157 109.952 108.800 -0.009 0.000 2.199 255 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 255 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 255 G C 0.031 174.906 174.900 -0.042 0.000 0.982 255 G CA -0.255 44.834 45.100 -0.017 0.000 0.632 255 G HN 0.537 nan 8.290 nan 0.000 0.529 256 Q N 0.463 120.220 119.800 -0.071 0.000 2.348 256 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 256 Q C 0.576 176.478 176.000 -0.162 0.000 1.067 256 Q CA -0.516 55.214 55.803 -0.121 0.000 0.839 256 Q CB 1.381 30.026 28.738 -0.154 0.000 1.354 256 Q HN 0.796 nan 8.270 nan 0.000 0.447 257 Q N 0.240 119.936 119.800 -0.174 0.000 2.396 257 Q HA 0.462 4.802 4.340 0.000 0.000 0.221 257 Q C -0.278 175.567 176.000 -0.260 0.000 1.025 257 Q CA -0.560 55.140 55.803 -0.172 0.000 0.946 257 Q CB 0.502 29.156 28.738 -0.140 0.000 1.224 257 Q HN 0.435 nan 8.270 nan 0.000 0.539 258 L N 0.811 121.908 121.223 -0.210 0.000 2.485 258 L HA 0.121 4.461 4.340 0.000 0.000 0.275 258 L C 0.767 177.461 176.870 -0.294 0.000 1.207 258 L CA 0.932 55.643 54.840 -0.216 0.000 0.855 258 L CB 0.218 42.203 42.059 -0.124 0.000 1.114 258 L HN 1.104 nan 8.230 nan 0.000 0.485 259 A N 1.752 124.312 122.820 -0.435 0.000 3.021 259 A HA -0.165 4.155 4.320 0.000 0.000 0.257 259 A C 0.471 177.483 177.584 -0.952 0.000 1.277 259 A CA 1.207 52.901 52.037 -0.571 0.000 1.012 259 A CB -2.200 16.825 19.000 0.041 0.000 1.147 259 A HN 0.672 nan 8.150 nan 0.000 0.861 260 T N 0.423 114.280 114.554 -1.162 0.000 2.881 260 T HA 0.603 4.953 4.350 0.000 0.000 0.290 260 T C -0.713 173.523 174.700 -0.774 0.000 1.000 260 T CA -0.311 61.382 62.100 -0.679 0.000 0.978 260 T CB 1.251 69.925 68.868 -0.322 0.000 0.997 260 T HN 0.562 nan 8.240 nan 0.000 0.443 261 W N 2.754 124.004 121.300 -0.083 0.000 3.032 261 W HA 0.535 5.195 4.660 0.000 0.000 0.335 261 W C -1.248 175.289 176.519 0.030 0.000 1.154 261 W CA -0.980 56.388 57.345 0.038 0.000 1.204 261 W CB 1.523 31.014 29.460 0.051 0.000 1.416 261 W HN 0.295 nan 8.180 nan 0.000 0.521 262 I N 3.022 123.785 120.570 0.323 0.000 2.355 262 I HA 0.171 4.341 4.170 0.000 0.000 0.288 262 I C 0.177 176.276 176.117 -0.030 0.000 0.999 262 I CA -1.154 60.208 61.300 0.103 0.000 1.163 262 I CB 0.893 38.913 38.000 0.034 0.000 1.316 262 I HN -0.054 nan 8.210 nan 0.000 0.454 263 V N 9.362 129.202 119.914 -0.123 0.000 2.479 263 V HA 0.125 4.245 4.120 0.000 0.000 0.281 263 V C -1.902 173.899 176.094 -0.487 0.000 1.031 263 V CA -0.996 61.048 62.300 -0.426 0.000 1.038 263 V CB 0.354 32.055 31.823 -0.203 0.000 0.981 263 V HN 0.570 nan 8.190 nan 0.000 0.478 264 P HA 0.239 nan 4.420 nan 0.000 0.272 264 P C -2.615 174.480 177.300 -0.341 0.000 1.240 264 P CA -1.411 61.432 63.100 -0.428 0.000 0.791 264 P CB -0.079 31.370 31.700 -0.419 0.000 0.978 265 P HA 0.050 nan 4.420 nan 0.000 0.266 265 P C 0.806 177.965 177.300 -0.235 0.000 1.195 265 P CA 1.179 64.147 63.100 -0.220 0.000 0.768 265 P CB 0.014 31.624 31.700 -0.150 0.000 0.838 266 G N 0.954 109.590 108.800 -0.273 0.000 2.187 266 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 266 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 266 G C -0.032 174.723 174.900 -0.242 0.000 1.000 266 G CA 0.042 45.008 45.100 -0.224 0.000 0.718 266 G HN 0.598 nan 8.290 nan 0.000 0.519 267 Q N -1.830 117.702 119.800 -0.447 0.000 2.528 267 Q HA 0.753 5.093 4.340 0.000 0.000 0.289 267 Q C -1.236 174.352 176.000 -0.687 0.000 1.091 267 Q CA -0.937 54.660 55.803 -0.343 0.000 0.797 267 Q CB 1.827 30.431 28.738 -0.223 0.000 1.466 267 Q HN 0.293 nan 8.270 nan 0.000 0.436 268 Y N -0.320 119.976 120.300 -0.005 0.000 2.524 268 Y HA 0.469 5.019 4.550 0.000 0.000 0.347 268 Y C -1.213 174.757 175.900 0.118 0.000 1.005 268 Y CA -0.837 57.275 58.100 0.020 0.000 1.025 268 Y CB 1.636 40.051 38.460 -0.074 0.000 1.275 268 Y HN 0.541 nan 8.280 nan 0.000 0.460 269 F N 4.570 124.588 119.950 0.112 0.000 2.388 269 F HA 0.580 5.107 4.527 -0.000 0.000 0.358 269 F C -0.941 174.779 175.800 -0.132 0.000 1.122 269 F CA -0.831 57.145 58.000 -0.041 0.000 1.056 269 F CB 0.570 39.540 39.000 -0.050 0.000 1.155 269 F HN 0.277 nan 8.300 nan 0.000 0.461 270 M N 7.379 126.654 119.600 -0.540 0.000 2.404 270 M HA 0.490 4.970 4.480 0.000 0.000 0.338 270 M C -0.874 175.145 176.300 -0.468 0.000 1.150 270 M CA -0.315 54.766 55.300 -0.364 0.000 1.016 270 M CB 1.851 34.269 32.600 -0.302 0.000 1.672 270 M HN 0.618 nan 8.290 nan 0.000 0.448 271 M N 0.805 120.274 119.600 -0.218 0.000 2.378 271 M HA 0.531 5.011 4.480 0.000 0.000 0.289 271 M C 0.106 176.348 176.300 -0.097 0.000 1.136 271 M CA -0.626 54.550 55.300 -0.208 0.000 0.917 271 M CB 2.797 35.298 32.600 -0.165 0.000 1.669 271 M HN 0.830 nan 8.290 nan 0.000 0.461 272 G N 0.523 109.273 108.800 -0.084 0.000 2.444 272 G HA2 0.244 4.204 3.960 0.000 0.000 0.268 272 G HA3 0.244 4.204 3.960 0.000 0.000 0.268 272 G C -0.017 174.864 174.900 -0.032 0.000 1.203 272 G CA -0.408 44.658 45.100 -0.056 0.000 0.835 272 G HN 0.779 nan 8.290 nan 0.000 0.543 273 D N -0.010 120.372 120.400 -0.029 0.000 2.264 273 D HA -0.095 4.545 4.640 0.000 0.000 0.208 273 D C 0.960 177.276 176.300 0.026 0.000 0.966 273 D CA 0.725 54.750 54.000 0.041 0.000 0.864 273 D CB 0.220 41.048 40.800 0.047 0.000 0.933 273 D HN 0.324 nan 8.370 nan 0.000 0.499 274 N N 1.413 120.086 118.700 -0.044 0.000 3.034 274 N HA 0.011 4.751 4.740 0.000 0.000 0.265 274 N C 0.883 176.398 175.510 0.009 0.000 1.166 274 N CA -0.147 52.866 53.050 -0.062 0.000 1.081 274 N CB 0.077 38.451 38.487 -0.189 0.000 1.378 274 N HN -0.128 nan 8.380 nan 0.000 0.520 275 R N 0.552 121.089 120.500 0.063 0.000 2.170 275 R HA -0.105 4.235 4.340 0.000 0.000 0.242 275 R C -0.013 176.366 176.300 0.131 0.000 1.145 275 R CA 1.117 57.274 56.100 0.095 0.000 0.984 275 R CB 0.095 30.491 30.300 0.160 0.000 0.869 275 R HN 0.537 nan 8.270 nan 0.000 0.455 276 D N -0.301 120.183 120.400 0.140 0.000 2.369 276 D HA 0.053 4.693 4.640 0.000 0.000 0.211 276 D C -0.002 176.382 176.300 0.140 0.000 1.077 276 D CA 0.144 54.243 54.000 0.164 0.000 0.842 276 D CB 0.275 41.173 40.800 0.162 0.000 0.947 276 D HN 0.096 nan 8.370 nan 0.000 0.509 277 N N 0.498 119.265 118.700 0.112 0.000 2.642 277 N HA 0.043 4.783 4.740 0.000 0.000 0.308 277 N C -1.095 174.439 175.510 0.039 0.000 1.914 277 N CA 0.042 53.155 53.050 0.105 0.000 0.893 277 N CB 1.423 40.024 38.487 0.190 0.000 1.322 277 N HN -0.176 nan 8.380 nan 0.000 0.490 278 S N 0.248 115.974 115.700 0.043 0.000 2.720 278 S HA 0.572 5.042 4.470 0.000 0.000 0.278 278 S C -0.965 173.676 174.600 0.068 0.000 1.172 278 S CA -0.447 57.762 58.200 0.015 0.000 1.019 278 S CB 0.804 63.997 63.200 -0.011 0.000 1.049 278 S HN 0.284 nan 8.310 nan 0.000 0.483 279 A N 4.616 127.481 122.820 0.074 0.000 2.666 279 A HA 0.569 4.889 4.320 0.000 0.000 0.312 279 A C 0.123 177.903 177.584 0.326 0.000 1.471 279 A CA -0.361 51.790 52.037 0.190 0.000 1.134 279 A CB -0.488 18.639 19.000 0.212 0.000 1.129 279 A HN 0.880 nan 8.150 nan 0.000 0.539 280 D N 0.325 120.698 120.400 -0.045 0.000 2.726 280 D HA 0.302 4.942 4.640 0.000 0.000 0.241 280 D C 1.052 176.318 176.300 -1.724 0.000 1.150 280 D CA 0.063 53.717 54.000 -0.576 0.000 1.089 280 D CB -0.282 40.286 40.800 -0.387 0.000 1.260 280 D HN 0.042 nan 8.370 nan 0.000 0.637 281 S N -1.162 113.401 115.700 -1.894 0.000 2.420 281 S HA -0.149 4.321 4.470 0.000 0.000 0.237 281 S C 1.738 175.311 174.600 -1.712 0.000 1.023 281 S CA 0.998 57.916 58.200 -2.136 0.000 0.991 281 S CB -0.427 61.235 63.200 -2.563 0.000 0.792 281 S HN 0.321 nan 8.310 nan 0.000 0.488 282 R N -0.491 119.136 120.500 -1.456 0.000 2.127 282 R HA -0.109 4.231 4.340 0.000 0.000 0.238 282 R C 1.557 177.328 176.300 -0.881 0.000 1.134 282 R CA 1.567 56.908 56.100 -1.266 0.000 0.975 282 R CB -0.259 29.181 30.300 -1.433 0.000 0.865 282 R HN 0.497 nan 8.270 nan 0.000 0.447 283 Y N -1.644 118.390 120.300 -0.444 0.000 2.503 283 Y HA 0.003 4.553 4.550 -0.000 0.000 0.277 283 Y C 1.678 177.629 175.900 0.084 0.000 1.102 283 Y CA 0.177 58.249 58.100 -0.048 0.000 1.261 283 Y CB 0.257 38.741 38.460 0.041 0.000 1.096 283 Y HN 0.233 nan 8.280 nan 0.000 0.546 284 W N -1.013 120.328 121.300 0.068 0.000 2.518 284 W HA 0.667 5.327 4.660 -0.000 0.000 0.352 284 W C 0.342 176.613 176.519 -0.414 0.000 0.952 284 W CA 0.052 57.363 57.345 -0.057 0.000 1.624 284 W CB -0.113 29.371 29.460 0.040 0.000 1.135 284 W HN 0.141 nan 8.180 nan 0.000 0.540 285 G N 2.230 110.718 108.800 -0.519 0.000 2.548 285 G HA2 -0.194 3.766 3.960 0.000 0.000 0.208 285 G HA3 -0.194 3.766 3.960 0.000 0.000 0.208 285 G C -0.977 173.489 174.900 -0.723 0.000 1.308 285 G CA -0.692 43.844 45.100 -0.941 0.000 0.924 285 G HN 0.061 nan 8.290 nan 0.000 0.540 286 F N -0.474 119.386 119.950 -0.151 0.000 2.370 286 F HA 0.593 5.120 4.527 -0.000 0.000 0.324 286 F C 1.034 176.840 175.800 0.010 0.000 1.116 286 F CA -0.779 57.179 58.000 -0.070 0.000 1.123 286 F CB 1.414 40.401 39.000 -0.022 0.000 1.238 286 F HN 0.276 nan 8.300 nan 0.000 0.536 287 V N 3.012 123.036 119.914 0.184 0.000 2.347 287 V HA 0.320 4.440 4.120 0.000 0.000 0.280 287 V C -2.270 173.903 176.094 0.131 0.000 1.021 287 V CA -2.055 60.280 62.300 0.058 0.000 0.847 287 V CB 1.143 32.819 31.823 -0.245 0.000 0.990 287 V HN 0.497 nan 8.190 nan 0.000 0.444 288 P HA 0.117 nan 4.420 nan 0.000 0.271 288 P C 0.893 178.271 177.300 0.130 0.000 1.218 288 P CA -0.269 62.883 63.100 0.087 0.000 0.780 288 P CB 0.578 32.305 31.700 0.045 0.000 0.901 289 E N 2.274 122.569 120.200 0.158 0.000 2.209 289 E HA -0.231 4.119 4.350 0.000 0.000 0.196 289 E C 1.556 178.212 176.600 0.093 0.000 0.993 289 E CA 1.325 57.831 56.400 0.176 0.000 0.819 289 E CB -0.775 29.052 29.700 0.213 0.000 0.745 289 E HN 0.392 nan 8.360 nan 0.000 0.477 290 A N 1.642 124.507 122.820 0.075 0.000 2.024 290 A HA -0.191 4.129 4.320 0.000 0.000 0.220 290 A C 1.623 179.249 177.584 0.071 0.000 1.164 290 A CA 1.691 53.764 52.037 0.060 0.000 0.643 290 A CB -0.538 18.485 19.000 0.039 0.000 0.806 290 A HN 0.233 nan 8.150 nan 0.000 0.451 291 N N -0.406 118.344 118.700 0.083 0.000 2.467 291 N HA 0.150 4.890 4.740 0.000 0.000 0.184 291 N C 0.046 175.662 175.510 0.176 0.000 1.106 291 N CA 0.118 53.236 53.050 0.112 0.000 0.892 291 N CB -0.235 38.322 38.487 0.117 0.000 0.969 291 N HN 0.467 nan 8.380 nan 0.000 0.454 292 L N 0.394 121.710 121.223 0.155 0.000 2.416 292 L HA 0.083 4.423 4.340 0.000 0.000 0.272 292 L C 1.081 178.122 176.870 0.286 0.000 1.161 292 L CA -0.276 54.698 54.840 0.224 0.000 0.845 292 L CB 0.984 43.072 42.059 0.050 0.000 1.119 292 L HN -0.059 nan 8.230 nan 0.000 0.464 293 V N 1.657 121.741 119.914 0.283 0.000 2.743 293 V HA 0.419 4.539 4.120 0.000 0.000 0.237 293 V C 0.836 176.960 176.094 0.051 0.000 1.113 293 V CA 0.967 63.369 62.300 0.171 0.000 1.141 293 V CB 0.656 32.543 31.823 0.107 0.000 0.873 293 V HN 0.983 nan 8.190 nan 0.000 0.486 294 G N -0.377 108.340 108.800 -0.139 0.000 2.430 294 G HA2 0.479 4.439 3.960 0.000 0.000 0.300 294 G HA3 0.479 4.439 3.960 0.000 0.000 0.300 294 G C -1.638 172.804 174.900 -0.763 0.000 1.330 294 G CA -0.780 43.834 45.100 -0.809 0.000 0.813 294 G HN 0.126 nan 8.290 nan 0.000 0.487 295 R N 0.060 120.062 120.500 -0.830 0.000 2.387 295 R HA 0.673 5.013 4.340 0.000 0.000 0.314 295 R C 0.215 176.352 176.300 -0.272 0.000 0.958 295 R CA -0.276 55.574 56.100 -0.416 0.000 0.846 295 R CB 1.319 31.409 30.300 -0.350 0.000 1.147 295 R HN 0.909 nan 8.270 nan 0.000 0.447 296 A N 2.662 125.372 122.820 -0.183 0.000 2.488 296 A HA 0.154 4.474 4.320 0.000 0.000 0.249 296 A C 0.953 178.475 177.584 -0.104 0.000 1.083 296 A CA 0.209 52.163 52.037 -0.137 0.000 0.768 296 A CB 0.423 19.352 19.000 -0.119 0.000 1.017 296 A HN 0.955 nan 8.150 nan 0.000 0.496 297 T N -1.120 113.385 114.554 -0.082 0.000 2.955 297 T HA 0.596 4.946 4.350 0.000 0.000 0.251 297 T C 0.376 175.041 174.700 -0.060 0.000 1.002 297 T CA 0.732 62.790 62.100 -0.069 0.000 0.970 297 T CB 0.050 68.887 68.868 -0.052 0.000 1.091 297 T HN 1.974 nan 8.240 nan 0.000 0.495 298 A N 0.464 123.251 122.820 -0.053 0.000 2.586 298 A HA 0.682 5.002 4.320 0.000 0.000 0.291 298 A C -1.800 175.800 177.584 0.027 0.000 1.062 298 A CA -0.965 51.056 52.037 -0.027 0.000 0.666 298 A CB 0.653 19.606 19.000 -0.080 0.000 1.281 298 A HN 0.345 nan 8.150 nan 0.000 0.421 299 I N 1.541 122.157 120.570 0.076 0.000 2.307 299 I HA 0.155 4.325 4.170 0.000 0.000 0.289 299 I C 0.360 176.633 176.117 0.261 0.000 1.021 299 I CA -0.171 61.217 61.300 0.146 0.000 1.224 299 I CB 1.218 39.282 38.000 0.106 0.000 1.376 299 I HN 0.905 nan 8.210 nan 0.000 0.470 300 W N 7.559 128.931 121.300 0.120 0.000 2.523 300 W HA 0.211 4.871 4.660 -0.000 0.000 0.278 300 W C 0.320 176.966 176.519 0.213 0.000 1.236 300 W CA 0.464 57.909 57.345 0.166 0.000 1.306 300 W CB 0.463 30.057 29.460 0.224 0.000 1.101 300 W HN 0.256 nan 8.180 nan 0.000 0.577 301 M N -0.487 119.377 119.600 0.440 0.000 2.732 301 M HA 0.247 4.727 4.480 0.000 0.000 0.272 301 M C -1.335 175.128 176.300 0.272 0.000 1.203 301 M CA -0.288 55.164 55.300 0.253 0.000 0.841 301 M CB 1.599 34.344 32.600 0.242 0.000 1.685 301 M HN -0.340 nan 8.290 nan 0.000 0.492 302 S N 0.965 116.709 115.700 0.073 0.000 2.562 302 S HA 0.861 5.331 4.470 0.000 0.000 0.274 302 S C -2.153 172.365 174.600 -0.137 0.000 1.160 302 S CA -0.356 57.911 58.200 0.111 0.000 0.933 302 S CB 0.967 64.197 63.200 0.050 0.000 1.100 302 S HN 0.404 nan 8.310 nan 0.000 0.468 303 F N 2.383 122.343 119.950 0.018 0.000 2.581 303 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 303 F C 0.026 175.833 175.800 0.012 0.000 1.113 303 F CA -0.812 57.188 58.000 -0.001 0.000 0.935 303 F CB 1.939 40.920 39.000 -0.032 0.000 1.232 303 F HN 0.590 nan 8.300 nan 0.000 0.445 314 L N 1.633 122.767 121.223 -0.148 0.000 2.525 314 L HA 0.294 4.634 4.340 0.000 0.000 0.278 314 L C 0.660 177.380 176.870 -0.249 0.000 1.218 314 L CA 0.355 54.951 54.840 -0.406 0.000 0.878 314 L CB 0.469 42.311 42.059 -0.362 0.000 1.127 314 L HN 0.061 nan 8.230 nan 0.000 0.492 315 R N 4.718 125.050 120.500 -0.281 0.000 2.724 315 R HA 0.227 4.567 4.340 0.000 0.000 0.284 315 R C 0.674 176.901 176.300 -0.121 0.000 1.481 315 R CA -0.312 55.710 56.100 -0.130 0.000 1.652 315 R CB 0.479 30.744 30.300 -0.059 0.000 1.175 315 R HN 0.674 nan 8.270 nan 0.000 0.613 316 L N 0.135 121.285 121.223 -0.122 0.000 2.265 316 L HA -0.155 4.185 4.340 0.000 0.000 0.215 316 L C 2.210 179.067 176.870 -0.022 0.000 1.117 316 L CA 1.347 56.139 54.840 -0.080 0.000 0.782 316 L CB -0.390 41.624 42.059 -0.074 0.000 0.914 316 L HN 0.445 nan 8.230 nan 0.000 0.441 317 S N -0.224 115.468 115.700 -0.012 0.000 2.474 317 S HA -0.127 4.343 4.470 0.000 0.000 0.235 317 S C 1.926 176.552 174.600 0.044 0.000 0.997 317 S CA 0.526 58.736 58.200 0.017 0.000 0.949 317 S CB -0.250 62.961 63.200 0.019 0.000 0.766 317 S HN 0.462 nan 8.310 nan 0.000 0.517 318 R N 0.244 120.765 120.500 0.035 0.000 2.276 318 R HA 0.368 4.708 4.340 0.000 0.000 0.196 318 R C 0.140 176.484 176.300 0.073 0.000 0.961 318 R CA 0.028 56.162 56.100 0.056 0.000 1.024 318 R CB -0.142 30.184 30.300 0.043 0.000 0.940 318 R HN 0.448 nan 8.270 nan 0.000 0.480 319 I N 1.052 121.664 120.570 0.070 0.000 2.618 319 I HA 0.079 4.249 4.170 0.000 0.000 0.284 319 I C 1.042 177.221 176.117 0.103 0.000 1.146 319 I CA 0.589 61.952 61.300 0.104 0.000 1.425 319 I CB 0.871 38.931 38.000 0.101 0.000 1.383 319 I HN 0.303 nan 8.210 nan 0.000 0.562 320 G N 4.123 112.989 108.800 0.110 0.000 2.292 320 G HA2 0.144 4.104 3.960 0.000 0.000 0.194 320 G HA3 0.144 4.104 3.960 0.000 0.000 0.194 320 G C -0.355 174.596 174.900 0.084 0.000 1.329 320 G CA -0.359 44.795 45.100 0.090 0.000 1.100 320 G HN 0.861 nan 8.290 nan 0.000 0.470 321 G N -0.732 108.132 108.800 0.106 0.000 2.562 321 G HA2 0.566 4.526 3.960 0.000 0.000 0.275 321 G HA3 0.566 4.526 3.960 0.000 0.000 0.275 321 G C -0.184 174.799 174.900 0.138 0.000 1.196 321 G CA -0.531 44.633 45.100 0.107 0.000 0.908 321 G HN 0.736 nan 8.290 nan 0.000 0.524 322 I N 1.925 122.538 120.570 0.073 0.000 2.336 322 I HA 0.343 4.513 4.170 0.000 0.000 0.292 322 I C 0.269 176.415 176.117 0.049 0.000 0.991 322 I CA -0.641 60.650 61.300 -0.015 0.000 1.227 322 I CB 1.048 39.027 38.000 -0.035 0.000 1.366 322 I HN 0.656 nan 8.210 nan 0.000 0.466 323 H N 0.000 119.086 119.070 0.027 0.000 2.539 323 H HA 0.000 4.556 4.556 0.000 0.000 0.296 323 H CA 0.000 56.071 56.048 0.039 0.000 1.023 323 H CB 0.000 29.782 29.762 0.033 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496