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 1eya_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMVFRL LLVDIPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.770 176.870 -0.167 0.000 1.165 7 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 7 L CB 0.000 42.078 42.059 0.032 0.000 0.961 8 H N 0.939 120.083 119.070 0.123 0.000 2.600 8 H HA 0.450 5.007 4.556 0.001 0.000 0.357 8 H C -1.002 174.392 175.328 0.110 0.000 1.106 8 H CA -0.749 55.359 56.048 0.099 0.000 1.193 8 H CB 2.475 32.303 29.762 0.109 0.000 1.594 8 H HN 0.300 nan 8.280 nan 0.000 0.526 9 K N 2.247 122.753 120.400 0.177 0.000 2.205 9 K HA 0.299 4.620 4.320 0.001 0.000 0.279 9 K C -0.161 176.510 176.600 0.118 0.000 1.027 9 K CA -0.319 56.019 56.287 0.084 0.000 0.932 9 K CB 1.265 33.720 32.500 -0.075 0.000 1.032 9 K HN 0.556 nan 8.250 nan 0.000 0.466 10 E N 3.650 123.941 120.200 0.151 0.000 2.222 10 E HA 0.277 4.628 4.350 0.001 0.000 0.267 10 E C -2.487 174.203 176.600 0.150 0.000 0.884 10 E CA -2.338 54.180 56.400 0.197 0.000 0.764 10 E CB 1.829 31.774 29.700 0.409 0.000 1.169 10 E HN 0.337 nan 8.360 nan 0.000 0.413 11 P HA 0.156 nan 4.420 nan 0.000 0.271 11 P C -1.175 176.201 177.300 0.125 0.000 1.218 11 P CA -0.005 63.145 63.100 0.083 0.000 0.780 11 P CB 1.128 32.860 31.700 0.054 0.000 0.901 12 A N 2.164 125.031 122.820 0.078 0.000 2.564 12 A HA 0.800 5.121 4.320 0.001 0.000 0.288 12 A C -0.965 176.645 177.584 0.044 0.000 1.164 12 A CA -0.456 51.633 52.037 0.086 0.000 0.712 12 A CB 1.121 20.141 19.000 0.033 0.000 1.303 12 A HN 0.416 nan 8.150 nan 0.000 0.418 13 T N 1.147 115.731 114.554 0.051 0.000 2.841 13 T HA 0.468 4.819 4.350 0.001 0.000 0.285 13 T C -0.482 174.237 174.700 0.032 0.000 0.991 13 T CA -0.365 61.757 62.100 0.035 0.000 0.966 13 T CB 1.098 69.990 68.868 0.041 0.000 0.962 13 T HN 0.735 nan 8.240 nan 0.000 0.438 14 L N 3.955 125.187 121.223 0.016 0.000 2.578 14 L HA 0.196 4.537 4.340 0.001 0.000 0.279 14 L C 0.542 177.431 176.870 0.032 0.000 1.227 14 L CA 0.781 55.631 54.840 0.017 0.000 0.900 14 L CB -0.124 41.938 42.059 0.006 0.000 1.144 14 L HN 0.766 nan 8.230 nan 0.000 0.496 15 I N 2.574 123.170 120.570 0.043 0.000 3.136 15 I HA 0.187 4.358 4.170 0.001 0.000 0.262 15 I C 0.265 176.404 176.117 0.036 0.000 1.132 15 I CA -0.020 61.307 61.300 0.045 0.000 1.450 15 I CB 0.173 38.210 38.000 0.061 0.000 1.315 15 I HN 0.642 nan 8.210 nan 0.000 0.460 16 K N 0.885 121.308 120.400 0.039 0.000 2.589 16 K HA 0.591 4.912 4.320 0.001 0.000 0.265 16 K C -1.743 174.876 176.600 0.032 0.000 0.935 16 K CA -0.581 55.725 56.287 0.031 0.000 0.850 16 K CB 1.824 34.342 32.500 0.031 0.000 1.372 16 K HN 0.004 nan 8.250 nan 0.000 0.420 17 A N 3.944 126.777 122.820 0.022 0.000 2.301 17 A HA 0.487 4.807 4.320 0.001 0.000 0.298 17 A C 0.296 177.893 177.584 0.022 0.000 1.185 17 A CA -0.584 51.467 52.037 0.022 0.000 0.830 17 A CB 0.172 19.180 19.000 0.014 0.000 1.112 17 A HN 0.753 nan 8.150 nan 0.000 0.508 18 I N 0.470 121.054 120.570 0.024 0.000 3.081 18 I HA 0.171 4.341 4.170 0.001 0.000 0.274 18 I C 0.262 176.386 176.117 0.012 0.000 1.178 18 I CA 0.924 62.235 61.300 0.018 0.000 1.460 18 I CB 0.312 38.322 38.000 0.017 0.000 1.137 18 I HN 0.638 nan 8.210 nan 0.000 0.443 19 D N -2.305 118.103 120.400 0.013 0.000 2.738 19 D HA 0.253 4.894 4.640 0.001 0.000 0.308 19 D C 0.671 176.981 176.300 0.017 0.000 1.311 19 D CA 0.173 54.177 54.000 0.008 0.000 0.799 19 D CB 0.674 41.469 40.800 -0.007 0.000 1.332 19 D HN -0.101 nan 8.370 nan 0.000 0.441 20 G N -0.200 108.608 108.800 0.013 0.000 2.432 20 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 20 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 20 G C 0.700 175.610 174.900 0.016 0.000 1.135 20 G CA 1.608 46.723 45.100 0.026 0.000 0.767 20 G HN 0.544 nan 8.290 nan 0.000 0.550 21 D N -1.671 118.727 120.400 -0.002 0.000 2.469 21 D HA 0.159 4.800 4.640 0.001 0.000 0.213 21 D C 0.280 176.583 176.300 0.006 0.000 1.135 21 D CA -0.064 53.932 54.000 -0.006 0.000 0.834 21 D CB 0.160 40.944 40.800 -0.027 0.000 1.009 21 D HN 0.015 nan 8.370 nan 0.000 0.507 22 T N 0.402 114.964 114.554 0.014 0.000 2.928 22 T HA 0.554 4.905 4.350 0.001 0.000 0.296 22 T C -0.772 173.955 174.700 0.044 0.000 1.000 22 T CA -0.726 61.393 62.100 0.031 0.000 0.989 22 T CB 2.179 71.055 68.868 0.014 0.000 1.005 22 T HN 0.142 nan 8.240 nan 0.000 0.442 23 V N 0.635 120.595 119.914 0.076 0.000 2.876 23 V HA 0.796 4.917 4.120 0.001 0.000 0.312 23 V C -0.940 175.235 176.094 0.133 0.000 1.085 23 V CA -1.006 61.339 62.300 0.075 0.000 0.945 23 V CB 2.257 34.103 31.823 0.039 0.000 1.017 23 V HN 0.641 nan 8.190 nan 0.000 0.428 24 K N 3.861 124.327 120.400 0.111 0.000 2.240 24 K HA 0.692 5.013 4.320 0.001 0.000 0.271 24 K C -1.399 175.287 176.600 0.143 0.000 1.018 24 K CA -0.384 55.988 56.287 0.142 0.000 0.874 24 K CB 1.108 33.664 32.500 0.094 0.000 1.098 24 K HN 0.862 nan 8.250 nan 0.000 0.458 25 L N 2.881 124.239 121.223 0.225 0.000 2.333 25 L HA 0.529 4.870 4.340 0.001 0.000 0.263 25 L C -0.351 176.664 176.870 0.242 0.000 1.014 25 L CA -1.263 53.685 54.840 0.179 0.000 0.820 25 L CB 1.820 43.921 42.059 0.069 0.000 1.352 25 L HN 0.450 nan 8.230 nan 0.000 0.421 26 M N 2.283 121.993 119.600 0.184 0.000 2.063 26 M HA 0.332 4.812 4.480 0.001 0.000 0.348 26 M C -1.554 174.898 176.300 0.253 0.000 1.180 26 M CA -0.127 55.287 55.300 0.189 0.000 1.059 26 M CB 0.339 33.007 32.600 0.113 0.000 1.544 26 M HN 0.370 nan 8.290 nan 0.000 0.447 27 Y N 4.432 124.835 120.300 0.172 0.000 2.331 27 Y HA 0.397 4.948 4.550 0.001 0.000 0.334 27 Y C 0.032 176.031 175.900 0.165 0.000 0.960 27 Y CA -0.986 57.233 58.100 0.198 0.000 1.130 27 Y CB 1.020 39.711 38.460 0.384 0.000 1.164 27 Y HN 0.809 nan 8.280 nan 0.000 0.458 28 K N 4.775 124.956 120.400 -0.366 0.000 3.035 28 K HA -0.236 4.085 4.320 0.001 0.000 0.262 28 K C 0.941 177.471 176.600 -0.116 0.000 1.024 28 K CA 1.192 57.285 56.287 -0.325 0.000 0.748 28 K CB -1.433 30.758 32.500 -0.516 0.000 1.247 28 K HN 1.373 nan 8.250 nan 0.000 0.482 29 G N -0.812 107.967 108.800 -0.036 0.000 2.225 29 G HA2 -0.361 3.599 3.960 0.001 0.000 0.254 29 G HA3 -0.361 3.599 3.960 0.001 0.000 0.254 29 G C -0.209 174.713 174.900 0.036 0.000 0.988 29 G CA 0.670 45.772 45.100 0.004 0.000 0.625 29 G HN 0.537 nan 8.290 nan 0.000 0.527 30 Q N 0.537 120.376 119.800 0.064 0.000 2.387 30 Q HA 0.720 5.061 4.340 0.001 0.000 0.273 30 Q C -3.264 172.819 176.000 0.138 0.000 1.089 30 Q CA -2.326 53.528 55.803 0.086 0.000 0.824 30 Q CB 2.361 31.144 28.738 0.074 0.000 1.367 30 Q HN 0.160 nan 8.270 nan 0.000 0.443 31 P HA 0.289 nan 4.420 nan 0.000 0.269 31 P C -0.710 176.681 177.300 0.153 0.000 1.209 31 P CA -0.011 63.169 63.100 0.134 0.000 0.776 31 P CB 0.547 32.302 31.700 0.092 0.000 0.876 32 M N 1.133 120.846 119.600 0.189 0.000 2.490 32 M HA 0.240 4.721 4.480 0.001 0.000 0.286 32 M C -1.805 174.584 176.300 0.148 0.000 1.185 32 M CA -0.864 54.516 55.300 0.133 0.000 0.912 32 M CB 2.087 34.777 32.600 0.150 0.000 1.744 32 M HN -0.118 nan 8.290 nan 0.000 0.494 33 V N 3.787 123.704 119.914 0.005 0.000 2.407 33 V HA 0.481 4.602 4.120 0.001 0.000 0.278 33 V C -0.923 175.091 176.094 -0.132 0.000 1.037 33 V CA -0.213 62.107 62.300 0.034 0.000 0.900 33 V CB 1.086 32.919 31.823 0.016 0.000 0.983 33 V HN 0.574 nan 8.190 nan 0.000 0.459 34 F N 3.661 123.608 119.950 -0.004 0.000 2.443 34 F HA 0.707 5.235 4.527 0.001 0.000 0.335 34 F C 0.309 176.086 175.800 -0.037 0.000 1.104 34 F CA -0.753 57.224 58.000 -0.038 0.000 1.013 34 F CB 1.686 40.624 39.000 -0.103 0.000 1.136 34 F HN 0.361 nan 8.300 nan 0.000 0.470 35 R N 2.826 123.386 120.500 0.100 0.000 2.255 35 R HA 0.522 4.863 4.340 0.001 0.000 0.326 35 R C -1.514 174.805 176.300 0.031 0.000 0.986 35 R CA -0.644 55.483 56.100 0.046 0.000 0.847 35 R CB 0.416 30.725 30.300 0.015 0.000 1.111 35 R HN 0.531 nan 8.270 nan 0.000 0.452 36 L N 5.542 126.771 121.223 0.010 0.000 2.562 36 L HA 0.108 4.448 4.340 0.001 0.000 0.271 36 L C 0.149 176.993 176.870 -0.043 0.000 1.167 36 L CA 0.661 55.487 54.840 -0.022 0.000 0.917 36 L CB -0.076 41.977 42.059 -0.011 0.000 1.187 36 L HN 0.625 nan 8.230 nan 0.000 0.482 37 L N 5.486 126.640 121.223 -0.115 0.000 2.485 37 L HA 0.001 4.342 4.340 0.001 0.000 0.275 37 L C 1.108 177.975 176.870 -0.005 0.000 1.207 37 L CA -0.232 54.532 54.840 -0.127 0.000 0.855 37 L CB 0.183 41.983 42.059 -0.431 0.000 1.114 37 L HN 0.590 nan 8.230 nan 0.000 0.485 38 L N 1.902 123.150 121.223 0.042 0.000 4.232 38 L HA -0.208 4.132 4.340 0.001 0.000 0.415 38 L C -0.286 176.612 176.870 0.047 0.000 1.168 38 L CA 0.276 55.165 54.840 0.083 0.000 0.966 38 L CB -1.638 40.520 42.059 0.164 0.000 2.052 38 L HN 0.519 nan 8.230 nan 0.000 0.887 39 V N -4.115 115.808 119.914 0.015 0.000 2.680 39 V HA 0.853 4.974 4.120 0.001 0.000 0.309 39 V C -0.393 175.678 176.094 -0.040 0.000 1.052 39 V CA -0.583 61.710 62.300 -0.011 0.000 0.908 39 V CB 2.400 34.217 31.823 -0.010 0.000 1.001 39 V HN 0.146 nan 8.190 nan 0.000 0.431 40 D N 3.420 123.782 120.400 -0.063 0.000 2.453 40 D HA 0.548 5.189 4.640 0.001 0.000 0.238 40 D C -0.773 175.465 176.300 -0.103 0.000 1.088 40 D CA -0.196 53.751 54.000 -0.087 0.000 0.854 40 D CB 1.207 41.938 40.800 -0.114 0.000 1.076 40 D HN 0.744 nan 8.370 nan 0.000 0.533 41 I N 3.394 123.905 120.570 -0.099 0.000 2.863 41 I HA 0.383 4.554 4.170 0.001 0.000 0.311 41 I C -1.984 174.066 176.117 -0.112 0.000 1.026 41 I CA -2.850 58.388 61.300 -0.103 0.000 1.077 41 I CB 2.467 40.420 38.000 -0.078 0.000 1.262 41 I HN 0.256 nan 8.210 nan 0.000 0.461 42 P HA 0.127 nan 4.420 nan 0.000 0.260 42 P C -0.769 176.468 177.300 -0.105 0.000 1.651 42 P CA -0.333 62.712 63.100 -0.090 0.000 1.139 42 P CB -0.164 31.513 31.700 -0.038 0.000 1.756 43 E N 1.989 122.088 120.200 -0.167 0.000 3.056 43 E HA -0.136 4.215 4.350 0.001 0.000 0.264 43 E C 0.436 176.942 176.600 -0.157 0.000 0.899 43 E CA 1.060 57.321 56.400 -0.232 0.000 0.966 43 E CB 0.211 29.600 29.700 -0.517 0.000 0.913 43 E HN 0.390 nan 8.360 nan 0.000 0.522 44 T N 3.069 117.566 114.554 -0.096 0.000 3.026 44 T HA 0.106 4.457 4.350 0.001 0.000 0.245 44 T C 0.448 175.144 174.700 -0.005 0.000 1.004 44 T CA -0.176 61.899 62.100 -0.041 0.000 1.069 44 T CB 0.214 69.068 68.868 -0.023 0.000 1.005 44 T HN 0.232 nan 8.240 nan 0.000 0.472 45 K N 2.186 122.586 120.400 -0.000 0.000 2.142 45 K HA 0.295 4.616 4.320 0.001 0.000 0.250 45 K C -1.161 175.530 176.600 0.151 0.000 1.148 45 K CA -0.019 56.294 56.287 0.043 0.000 1.040 45 K CB 0.009 32.520 32.500 0.018 0.000 1.569 45 K HN 0.297 nan 8.250 nan 0.000 0.361 46 H N 0.599 119.646 119.070 -0.037 0.000 2.985 46 H HA 0.331 4.888 4.556 0.001 0.000 0.360 46 H C -1.722 173.588 175.328 -0.030 0.000 1.221 46 H CA -1.527 54.498 56.048 -0.038 0.000 1.121 46 H CB 1.411 31.152 29.762 -0.034 0.000 1.854 46 H HN 0.322 nan 8.280 nan 0.000 0.551 47 P HA 0.039 nan 4.420 nan 0.000 0.323 47 P C -0.388 176.892 177.300 -0.032 0.000 1.435 47 P CA -0.191 62.853 63.100 -0.093 0.000 0.853 47 P CB 0.399 32.005 31.700 -0.157 0.000 2.066 48 K N 0.698 121.075 120.400 -0.038 0.000 2.054 48 K HA 0.001 4.321 4.320 0.001 0.000 0.242 48 K C 0.537 177.146 176.600 0.015 0.000 1.157 48 K CA 0.193 56.474 56.287 -0.009 0.000 1.079 48 K CB -0.133 32.358 32.500 -0.014 0.000 1.331 48 K HN 0.122 nan 8.250 nan 0.000 0.317 49 K N 0.664 121.091 120.400 0.046 0.000 2.521 49 K HA 0.109 4.430 4.320 0.001 0.000 0.213 49 K C 0.284 176.909 176.600 0.041 0.000 1.223 49 K CA 0.611 56.943 56.287 0.076 0.000 1.013 49 K CB 0.553 33.168 32.500 0.191 0.000 1.017 49 K HN 0.540 nan 8.250 nan 0.000 0.591 50 G N 2.361 111.178 108.800 0.027 0.000 2.393 50 G HA2 -0.238 3.723 3.960 0.001 0.000 0.299 50 G HA3 -0.238 3.723 3.960 0.001 0.000 0.299 50 G C 0.499 175.400 174.900 0.002 0.000 0.990 50 G CA 0.919 46.025 45.100 0.009 0.000 1.118 50 G HN 1.206 nan 8.290 nan 0.000 0.513 51 V N -3.872 116.048 119.914 0.009 0.000 2.083 51 V HA -0.218 3.903 4.120 0.001 0.000 0.189 51 V C 0.090 176.167 176.094 -0.027 0.000 2.191 51 V CA 1.808 64.102 62.300 -0.010 0.000 2.383 51 V CB -0.738 31.075 31.823 -0.017 0.000 1.198 51 V HN 1.849 nan 8.190 nan 0.000 0.366 52 E N -0.868 119.307 120.200 -0.042 0.000 2.366 52 E HA 0.543 4.893 4.350 0.001 0.000 0.278 52 E C -0.729 175.844 176.600 -0.046 0.000 0.923 52 E CA -0.518 55.855 56.400 -0.046 0.000 0.761 52 E CB 1.718 31.380 29.700 -0.064 0.000 1.231 52 E HN 1.007 nan 8.360 nan 0.000 0.443 53 K N 3.089 123.461 120.400 -0.046 0.000 2.366 53 K HA -0.069 4.252 4.320 0.001 0.000 0.279 53 K C -0.851 175.770 176.600 0.034 0.000 1.098 53 K CA 0.819 57.058 56.287 -0.079 0.000 1.087 53 K CB -0.124 32.346 32.500 -0.049 0.000 0.901 53 K HN 0.697 nan 8.250 nan 0.000 0.463 54 Y N 1.049 121.303 120.300 -0.077 0.000 4.168 54 Y HA -0.289 4.261 4.550 0.001 0.000 0.342 54 Y C 1.659 177.514 175.900 -0.075 0.000 1.201 54 Y CA 1.276 59.327 58.100 -0.082 0.000 1.722 54 Y CB -1.851 36.538 38.460 -0.117 0.000 0.841 54 Y HN 0.784 nan 8.280 nan 0.000 0.405 55 G N 0.561 109.388 108.800 0.046 0.000 2.513 55 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 55 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 55 G C -0.671 174.233 174.900 0.006 0.000 1.160 55 G CA 1.748 46.850 45.100 0.002 0.000 0.767 55 G HN 0.425 nan 8.290 nan 0.000 0.571 56 P HA 0.075 nan 4.420 nan 0.000 0.223 56 P C 1.238 178.556 177.300 0.030 0.000 1.151 56 P CA 0.980 64.082 63.100 0.004 0.000 0.787 56 P CB 0.195 31.886 31.700 -0.016 0.000 0.788 57 E N -0.264 119.964 120.200 0.047 0.000 2.170 57 E HA 0.014 4.365 4.350 0.001 0.000 0.191 57 E C 2.130 178.797 176.600 0.111 0.000 0.981 57 E CA 1.016 57.471 56.400 0.090 0.000 0.830 57 E CB -1.065 28.711 29.700 0.126 0.000 0.775 57 E HN 0.103 nan 8.360 nan 0.000 0.470 58 A N 0.425 123.287 122.820 0.070 0.000 1.898 58 A HA -0.189 4.132 4.320 0.001 0.000 0.216 58 A C 2.298 179.943 177.584 0.102 0.000 1.181 58 A CA 1.803 53.868 52.037 0.047 0.000 0.620 58 A CB -0.790 18.201 19.000 -0.015 0.000 0.819 58 A HN 0.255 nan 8.150 nan 0.000 0.442 59 S N -0.321 115.419 115.700 0.066 0.000 2.368 59 S HA -0.054 4.417 4.470 0.001 0.000 0.225 59 S C 2.173 176.822 174.600 0.081 0.000 1.030 59 S CA 1.608 59.845 58.200 0.061 0.000 0.999 59 S CB -0.466 62.752 63.200 0.030 0.000 0.844 59 S HN 0.813 nan 8.310 nan 0.000 0.459 60 A N 0.299 123.172 122.820 0.089 0.000 1.930 60 A HA 0.034 4.355 4.320 0.001 0.000 0.217 60 A C 1.939 179.580 177.584 0.094 0.000 1.175 60 A CA 1.387 53.469 52.037 0.076 0.000 0.627 60 A CB -0.996 18.046 19.000 0.069 0.000 0.815 60 A HN 0.662 nan 8.150 nan 0.000 0.443 61 F N 1.172 121.123 119.950 0.002 0.000 2.046 61 F HA -0.198 4.330 4.527 0.002 0.000 0.297 61 F C 2.617 178.413 175.800 -0.008 0.000 1.123 61 F CA 2.521 60.520 58.000 -0.001 0.000 1.199 61 F CB -0.631 38.371 39.000 0.002 0.000 0.972 61 F HN 0.212 nan 8.300 nan 0.000 0.474 62 T N 0.539 115.245 114.554 0.255 0.000 2.665 62 T HA -0.302 4.048 4.350 0.001 0.000 0.268 62 T C 1.956 176.659 174.700 0.004 0.000 1.035 62 T CA 1.952 64.124 62.100 0.120 0.000 1.151 62 T CB -0.434 68.500 68.868 0.111 0.000 0.862 62 T HN 0.262 nan 8.240 nan 0.000 0.438 63 K N 0.693 121.099 120.400 0.011 0.000 2.032 63 K HA -0.193 4.128 4.320 0.001 0.000 0.209 63 K C 2.212 178.782 176.600 -0.050 0.000 1.048 63 K CA 1.359 57.638 56.287 -0.013 0.000 0.927 63 K CB -0.018 32.484 32.500 0.003 0.000 0.712 63 K HN -0.012 nan 8.250 nan 0.000 0.441 64 K N 0.768 121.119 120.400 -0.082 0.000 2.032 64 K HA -0.130 4.191 4.320 0.001 0.000 0.209 64 K C 2.032 178.541 176.600 -0.152 0.000 1.048 64 K CA 1.854 58.069 56.287 -0.120 0.000 0.927 64 K CB -0.402 32.000 32.500 -0.162 0.000 0.712 64 K HN 0.265 nan 8.250 nan 0.000 0.441 65 M N 0.273 119.737 119.600 -0.227 0.000 2.108 65 M HA -0.176 4.305 4.480 0.001 0.000 0.261 65 M C 1.783 178.017 176.300 -0.110 0.000 1.066 65 M CA 1.720 56.894 55.300 -0.210 0.000 1.107 65 M CB 0.037 32.484 32.600 -0.255 0.000 1.356 65 M HN 0.068 nan 8.290 nan 0.000 0.406 66 V N -3.664 116.204 119.914 -0.077 0.000 2.725 66 V HA -0.043 4.078 4.120 0.001 0.000 0.247 66 V C 1.651 177.722 176.094 -0.039 0.000 1.058 66 V CA 1.342 63.613 62.300 -0.048 0.000 1.080 66 V CB -0.986 30.815 31.823 -0.036 0.000 0.713 66 V HN 0.446 nan 8.190 nan 0.000 0.465 67 E N 1.250 121.426 120.200 -0.040 0.000 2.106 67 E HA -0.139 4.212 4.350 0.001 0.000 0.192 67 E C 1.477 178.058 176.600 -0.031 0.000 0.984 67 E CA 1.361 57.744 56.400 -0.029 0.000 0.806 67 E CB -0.100 29.584 29.700 -0.026 0.000 0.750 67 E HN 0.602 nan 8.360 nan 0.000 0.458 68 N N 0.086 118.760 118.700 -0.044 0.000 2.398 68 N HA 0.071 4.812 4.740 0.001 0.000 0.188 68 N C -0.364 175.125 175.510 -0.035 0.000 1.122 68 N CA 0.135 53.161 53.050 -0.040 0.000 0.866 68 N CB 0.532 38.987 38.487 -0.053 0.000 0.970 68 N HN 0.020 nan 8.380 nan 0.000 0.462 69 A N 0.455 123.255 122.820 -0.032 0.000 2.302 69 A HA 0.280 4.601 4.320 0.001 0.000 0.285 69 A C 1.198 178.774 177.584 -0.014 0.000 1.105 69 A CA -0.374 51.649 52.037 -0.024 0.000 0.816 69 A CB 1.185 20.172 19.000 -0.021 0.000 1.067 69 A HN 0.012 nan 8.150 nan 0.000 0.489 70 K N 0.049 120.444 120.400 -0.009 0.000 2.137 70 K HA 0.017 4.338 4.320 0.001 0.000 0.202 70 K C -0.159 176.441 176.600 -0.000 0.000 1.052 70 K CA 1.096 57.380 56.287 -0.005 0.000 0.961 70 K CB 0.025 32.523 32.500 -0.004 0.000 0.741 70 K HN 0.589 nan 8.250 nan 0.000 0.452 71 K N 1.319 121.721 120.400 0.003 0.000 2.507 71 K HA 0.333 4.653 4.320 0.001 0.000 0.252 71 K C -1.040 175.568 176.600 0.014 0.000 0.943 71 K CA -0.413 55.879 56.287 0.008 0.000 0.808 71 K CB 2.106 34.611 32.500 0.008 0.000 1.142 71 K HN -0.113 nan 8.250 nan 0.000 0.426 72 I N 3.058 123.634 120.570 0.010 0.000 2.331 72 I HA 0.278 4.448 4.170 0.001 0.000 0.292 72 I C 0.082 176.209 176.117 0.018 0.000 0.998 72 I CA -0.309 60.996 61.300 0.008 0.000 1.267 72 I CB 1.227 39.215 38.000 -0.020 0.000 1.386 72 I HN 0.635 nan 8.210 nan 0.000 0.476 73 E N 4.243 124.473 120.200 0.051 0.000 2.277 73 E HA 0.626 4.977 4.350 0.001 0.000 0.266 73 E C -1.250 175.378 176.600 0.046 0.000 0.901 73 E CA -0.783 55.648 56.400 0.052 0.000 0.782 73 E CB 3.223 32.947 29.700 0.040 0.000 1.228 73 E HN 0.244 nan 8.360 nan 0.000 0.424 74 V N 1.580 121.473 119.914 -0.036 0.000 2.581 74 V HA 0.298 4.418 4.120 0.001 0.000 0.303 74 V C -0.635 175.440 176.094 -0.032 0.000 1.041 74 V CA -0.480 61.705 62.300 -0.191 0.000 0.907 74 V CB 1.794 33.246 31.823 -0.617 0.000 0.994 74 V HN 0.672 nan 8.190 nan 0.000 0.442 75 E N 3.587 123.801 120.200 0.023 0.000 2.267 75 E HA 0.414 4.765 4.350 0.001 0.000 0.248 75 E C -1.346 175.329 176.600 0.124 0.000 0.899 75 E CA -0.530 55.991 56.400 0.202 0.000 0.764 75 E CB 0.853 30.848 29.700 0.492 0.000 1.227 75 E HN 0.476 nan 8.360 nan 0.000 0.421 76 F N 2.114 122.175 119.950 0.185 0.000 2.450 76 F HA 0.105 4.632 4.527 0.001 0.000 0.339 76 F C 1.339 177.226 175.800 0.145 0.000 1.146 76 F CA 0.306 58.383 58.000 0.129 0.000 1.267 76 F CB 0.530 39.597 39.000 0.110 0.000 1.178 76 F HN 0.493 nan 8.300 nan 0.000 0.585 77 D N 0.776 121.347 120.400 0.285 0.000 2.496 77 D HA 0.133 4.774 4.640 0.001 0.000 0.283 77 D C 0.816 177.206 176.300 0.151 0.000 1.214 77 D CA -0.199 53.932 54.000 0.220 0.000 1.089 77 D CB 0.825 41.725 40.800 0.167 0.000 1.141 77 D HN 0.561 nan 8.370 nan 0.000 0.580 78 K N -0.551 119.900 120.400 0.086 0.000 2.367 78 K HA 0.240 4.560 4.320 0.001 0.000 0.194 78 K C 1.002 177.614 176.600 0.020 0.000 1.027 78 K CA -0.411 55.902 56.287 0.043 0.000 1.075 78 K CB 0.333 32.843 32.500 0.016 0.000 0.845 78 K HN 0.222 nan 8.250 nan 0.000 0.529 79 G N 1.408 110.219 108.800 0.019 0.000 2.485 79 G HA2 0.037 3.998 3.960 0.001 0.000 0.260 79 G HA3 0.037 3.998 3.960 0.001 0.000 0.260 79 G C -0.744 174.138 174.900 -0.029 0.000 1.459 79 G CA -0.603 44.483 45.100 -0.024 0.000 1.060 79 G HN 0.257 nan 8.290 nan 0.000 0.546 80 Q N -0.846 118.907 119.800 -0.080 0.000 2.337 80 Q HA 0.233 4.574 4.340 0.001 0.000 0.270 80 Q C 0.853 176.866 176.000 0.022 0.000 1.002 80 Q CA 0.239 56.005 55.803 -0.061 0.000 0.888 80 Q CB 1.229 29.889 28.738 -0.130 0.000 1.222 80 Q HN 0.406 nan 8.270 nan 0.000 0.400 81 R N 0.109 120.620 120.500 0.019 0.000 2.334 81 R HA 0.061 4.402 4.340 0.001 0.000 0.212 81 R C 0.095 176.462 176.300 0.112 0.000 0.897 81 R CA 0.462 56.606 56.100 0.073 0.000 1.056 81 R CB 0.779 30.959 30.300 -0.199 0.000 1.046 81 R HN 0.716 nan 8.270 nan 0.000 0.513 82 T N -1.855 112.743 114.554 0.073 0.000 2.900 82 T HA 0.339 4.690 4.350 0.001 0.000 0.303 82 T C -0.838 173.934 174.700 0.119 0.000 1.142 82 T CA -1.191 60.953 62.100 0.073 0.000 1.007 82 T CB 2.227 71.105 68.868 0.016 0.000 1.156 82 T HN -0.010 nan 8.240 nan 0.000 0.490 83 D N 0.684 121.157 120.400 0.121 0.000 2.511 83 D HA 0.259 4.900 4.640 0.001 0.000 0.276 83 D C 1.290 177.614 176.300 0.040 0.000 1.220 83 D CA -0.963 53.120 54.000 0.139 0.000 1.077 83 D CB 0.670 41.543 40.800 0.122 0.000 1.126 83 D HN 0.757 nan 8.370 nan 0.000 0.583 84 K N -1.109 119.253 120.400 -0.062 0.000 2.439 84 K HA -0.112 4.209 4.320 0.001 0.000 0.197 84 K C 0.618 177.008 176.600 -0.350 0.000 1.041 84 K CA 0.863 57.008 56.287 -0.237 0.000 0.970 84 K CB -0.460 31.828 32.500 -0.353 0.000 0.773 84 K HN 0.377 nan 8.250 nan 0.000 0.479 85 Y N 0.700 121.002 120.300 0.003 0.000 2.468 85 Y HA 0.257 4.808 4.550 0.001 0.000 0.268 85 Y C 1.370 177.264 175.900 -0.010 0.000 1.177 85 Y CA 0.110 58.207 58.100 -0.004 0.000 1.265 85 Y CB 0.805 39.260 38.460 -0.008 0.000 1.103 85 Y HN 0.345 nan 8.280 nan 0.000 0.522 86 G N 0.803 109.651 108.800 0.080 0.000 2.159 86 G HA2 -0.292 3.669 3.960 0.001 0.000 0.256 86 G HA3 -0.292 3.669 3.960 0.001 0.000 0.256 86 G C 0.249 175.157 174.900 0.012 0.000 0.977 86 G CA -0.379 44.744 45.100 0.038 0.000 0.652 86 G HN 0.336 nan 8.290 nan 0.000 0.531 87 R N 0.404 120.923 120.500 0.032 0.000 2.410 87 R HA 0.516 4.857 4.340 0.001 0.000 0.288 87 R C 1.084 177.322 176.300 -0.103 0.000 1.051 87 R CA 0.018 56.088 56.100 -0.050 0.000 1.021 87 R CB 0.918 31.218 30.300 -0.001 0.000 1.032 87 R HN 0.276 nan 8.270 nan 0.000 0.481 88 G N 2.395 110.989 108.800 -0.344 0.000 2.491 88 G HA2 0.260 4.221 3.960 0.001 0.000 0.242 88 G HA3 0.260 4.221 3.960 0.001 0.000 0.242 88 G C -0.333 174.547 174.900 -0.033 0.000 1.266 88 G CA -0.569 44.360 45.100 -0.284 0.000 0.844 88 G HN 0.364 nan 8.290 nan 0.000 0.571 89 L N 1.749 123.076 121.223 0.173 0.000 2.295 89 L HA 0.664 5.005 4.340 0.001 0.000 0.281 89 L C 0.341 177.223 176.870 0.020 0.000 1.018 89 L CA -0.424 54.481 54.840 0.109 0.000 0.841 89 L CB 1.163 43.316 42.059 0.156 0.000 1.218 89 L HN 0.721 nan 8.230 nan 0.000 0.424 90 A N 2.460 125.206 122.820 -0.123 0.000 2.599 90 A HA 0.732 5.053 4.320 0.001 0.000 0.290 90 A C -1.900 175.462 177.584 -0.371 0.000 1.101 90 A CA -0.537 51.306 52.037 -0.323 0.000 0.674 90 A CB 1.039 19.765 19.000 -0.456 0.000 1.277 90 A HN 0.410 nan 8.150 nan 0.000 0.419 91 Y N 0.266 120.539 120.300 -0.044 0.000 2.336 91 Y HA 0.529 5.079 4.550 0.001 0.000 0.335 91 Y C 0.429 176.206 175.900 -0.205 0.000 1.046 91 Y CA -0.144 57.898 58.100 -0.098 0.000 1.198 91 Y CB 1.019 39.486 38.460 0.011 0.000 1.182 91 Y HN 0.604 nan 8.280 nan 0.000 0.502 92 I N 4.015 124.490 120.570 -0.159 0.000 2.392 92 I HA 0.418 4.589 4.170 0.001 0.000 0.295 92 I C -1.577 174.361 176.117 -0.299 0.000 0.985 92 I CA -0.825 60.366 61.300 -0.182 0.000 1.221 92 I CB 0.700 38.601 38.000 -0.164 0.000 1.366 92 I HN 0.474 nan 8.210 nan 0.000 0.467 93 Y N 6.028 126.299 120.300 -0.049 0.000 2.335 93 Y HA 0.647 5.198 4.550 0.001 0.000 0.338 93 Y C 0.249 176.123 175.900 -0.043 0.000 0.977 93 Y CA -0.772 57.306 58.100 -0.036 0.000 1.114 93 Y CB 1.956 40.399 38.460 -0.029 0.000 1.182 93 Y HN 0.602 nan 8.280 nan 0.000 0.463 94 A N 2.817 125.683 122.820 0.077 0.000 2.277 94 A HA 0.476 4.796 4.320 0.001 0.000 0.318 94 A C -0.398 177.210 177.584 0.040 0.000 1.339 94 A CA -0.705 51.351 52.037 0.030 0.000 0.875 94 A CB -0.088 18.901 19.000 -0.018 0.000 1.158 94 A HN 0.897 nan 8.150 nan 0.000 0.514 95 D N 2.132 122.554 120.400 0.037 0.000 2.686 95 D HA -0.217 4.424 4.640 0.001 0.000 0.235 95 D C 1.226 177.552 176.300 0.043 0.000 1.160 95 D CA 2.447 56.463 54.000 0.027 0.000 0.645 95 D CB -1.206 39.598 40.800 0.007 0.000 1.039 95 D HN 1.817 nan 8.370 nan 0.000 0.423 96 G N -0.881 107.965 108.800 0.078 0.000 2.205 96 G HA2 -0.354 3.606 3.960 0.001 0.000 0.261 96 G HA3 -0.354 3.606 3.960 0.001 0.000 0.261 96 G C 0.365 175.374 174.900 0.183 0.000 0.980 96 G CA 0.643 45.796 45.100 0.088 0.000 0.632 96 G HN 0.463 nan 8.290 nan 0.000 0.533 97 K N 0.771 121.263 120.400 0.152 0.000 2.185 97 K HA 0.560 4.881 4.320 0.001 0.000 0.269 97 K C 0.123 176.745 176.600 0.037 0.000 0.987 97 K CA -0.843 55.503 56.287 0.099 0.000 0.865 97 K CB 0.910 33.432 32.500 0.037 0.000 1.090 97 K HN 0.249 nan 8.250 nan 0.000 0.450 98 M N 5.644 125.191 119.600 -0.089 0.000 2.146 98 M HA 0.009 4.490 4.480 0.001 0.000 0.352 98 M C 0.753 176.928 176.300 -0.209 0.000 1.343 98 M CA -0.165 54.876 55.300 -0.433 0.000 1.115 98 M CB 1.016 33.275 32.600 -0.568 0.000 1.657 98 M HN 0.405 nan 8.290 nan 0.000 0.471 99 V N 4.784 124.585 119.914 -0.189 0.000 2.490 99 V HA -0.275 3.845 4.120 0.001 0.000 0.250 99 V C 1.588 177.678 176.094 -0.006 0.000 1.061 99 V CA 2.027 64.306 62.300 -0.035 0.000 1.064 99 V CB -1.153 30.658 31.823 -0.019 0.000 0.670 99 V HN 0.828 nan 8.190 nan 0.000 0.461 100 N N 0.456 119.121 118.700 -0.059 0.000 2.069 100 N HA -0.210 4.531 4.740 0.001 0.000 0.191 100 N C 1.907 177.413 175.510 -0.007 0.000 1.031 100 N CA 1.745 54.794 53.050 -0.002 0.000 0.852 100 N CB -0.309 38.225 38.487 0.079 0.000 1.018 100 N HN 0.611 nan 8.380 nan 0.000 0.423 101 E N 0.350 120.525 120.200 -0.043 0.000 2.047 101 E HA -0.106 4.245 4.350 0.001 0.000 0.191 101 E C 1.909 178.502 176.600 -0.010 0.000 0.987 101 E CA 0.937 57.314 56.400 -0.038 0.000 0.799 101 E CB -0.105 29.549 29.700 -0.077 0.000 0.752 101 E HN 0.353 nan 8.360 nan 0.000 0.449 102 A N 1.363 124.202 122.820 0.032 0.000 1.892 102 A HA -0.216 4.105 4.320 0.001 0.000 0.218 102 A C 2.245 179.826 177.584 -0.005 0.000 1.188 102 A CA 1.446 53.556 52.037 0.121 0.000 0.631 102 A CB -0.851 18.327 19.000 0.296 0.000 0.822 102 A HN 0.321 nan 8.150 nan 0.000 0.447 103 L N -0.722 120.473 121.223 -0.048 0.000 2.083 103 L HA -0.174 4.167 4.340 0.001 0.000 0.209 103 L C 2.532 179.270 176.870 -0.219 0.000 1.083 103 L CA 1.197 55.866 54.840 -0.285 0.000 0.752 103 L CB -0.355 41.623 42.059 -0.135 0.000 0.899 103 L HN 0.290 nan 8.230 nan 0.000 0.433 104 V N -0.832 119.027 119.914 -0.092 0.000 2.323 104 V HA -0.198 3.923 4.120 0.001 0.000 0.244 104 V C 2.570 178.647 176.094 -0.028 0.000 1.041 104 V CA 1.350 63.629 62.300 -0.036 0.000 1.025 104 V CB -0.558 31.265 31.823 -0.000 0.000 0.656 104 V HN 0.365 nan 8.190 nan 0.000 0.451 105 R N 0.847 121.323 120.500 -0.040 0.000 2.117 105 R HA -0.197 4.144 4.340 0.001 0.000 0.243 105 R C 2.066 178.342 176.300 -0.040 0.000 1.143 105 R CA 1.705 57.787 56.100 -0.030 0.000 0.968 105 R CB -0.698 29.595 30.300 -0.012 0.000 0.863 105 R HN 0.493 nan 8.270 nan 0.000 0.444 106 Q N -1.027 118.712 119.800 -0.101 0.000 2.403 106 Q HA 0.186 4.527 4.340 0.001 0.000 0.203 106 Q C 0.497 176.414 176.000 -0.139 0.000 0.932 106 Q CA 0.858 56.573 55.803 -0.147 0.000 0.945 106 Q CB 0.240 28.763 28.738 -0.357 0.000 1.045 106 Q HN 0.525 nan 8.270 nan 0.000 0.511 107 G N 0.016 108.776 108.800 -0.066 0.000 2.160 107 G HA2 -0.256 3.704 3.960 0.001 0.000 0.251 107 G HA3 -0.256 3.704 3.960 0.001 0.000 0.251 107 G C 0.311 175.074 174.900 -0.229 0.000 1.008 107 G CA 0.556 45.661 45.100 0.008 0.000 0.724 107 G HN 0.405 nan 8.290 nan 0.000 0.514 108 L N -0.431 120.630 121.223 -0.270 0.000 2.667 108 L HA 0.655 4.995 4.340 0.001 0.000 0.232 108 L C 1.089 177.818 176.870 -0.235 0.000 1.138 108 L CA 0.609 55.268 54.840 -0.300 0.000 0.921 108 L CB 0.173 42.022 42.059 -0.350 0.000 1.180 108 L HN 0.629 nan 8.230 nan 0.000 0.487 109 A N -0.310 122.396 122.820 -0.189 0.000 2.608 109 A HA 0.681 5.002 4.320 0.001 0.000 0.292 109 A C -1.253 176.288 177.584 -0.072 0.000 1.066 109 A CA -0.779 51.174 52.037 -0.139 0.000 0.676 109 A CB 1.353 20.295 19.000 -0.096 0.000 1.277 109 A HN 0.028 nan 8.150 nan 0.000 0.413 110 K N 0.032 120.386 120.400 -0.077 0.000 2.139 110 K HA 0.657 4.978 4.320 0.001 0.000 0.243 110 K C -0.671 175.932 176.600 0.005 0.000 0.983 110 K CA -0.702 55.594 56.287 0.016 0.000 0.890 110 K CB 1.735 34.207 32.500 -0.048 0.000 1.090 110 K HN 0.331 nan 8.250 nan 0.000 0.445 111 V N 2.387 122.321 119.914 0.033 0.000 2.455 111 V HA 0.257 4.378 4.120 0.001 0.000 0.273 111 V C 0.235 176.289 176.094 -0.066 0.000 1.045 111 V CA -0.508 61.794 62.300 0.004 0.000 0.976 111 V CB 0.638 32.476 31.823 0.025 0.000 0.993 111 V HN 0.887 nan 8.190 nan 0.000 0.475 112 A N 5.267 128.045 122.820 -0.071 0.000 2.346 112 A HA 0.552 4.873 4.320 0.001 0.000 0.252 112 A C -0.361 177.165 177.584 -0.096 0.000 1.089 112 A CA -0.273 51.678 52.037 -0.144 0.000 0.797 112 A CB 0.057 19.028 19.000 -0.049 0.000 1.047 112 A HN 0.708 nan 8.150 nan 0.000 0.494 113 Y N -0.096 120.237 120.300 0.054 0.000 2.550 113 Y HA 0.267 4.817 4.550 0.001 0.000 0.343 113 Y C 0.963 176.920 175.900 0.095 0.000 1.245 113 Y CA -0.132 58.009 58.100 0.068 0.000 1.462 113 Y CB -0.034 38.465 38.460 0.065 0.000 1.340 113 Y HN 0.316 nan 8.280 nan 0.000 0.604 114 V N 2.871 122.938 119.914 0.255 0.000 2.843 114 V HA -0.108 4.013 4.120 0.001 0.000 0.305 114 V C -0.535 175.714 176.094 0.259 0.000 1.065 114 V CA -0.088 62.336 62.300 0.207 0.000 1.116 114 V CB 0.104 32.014 31.823 0.146 0.000 0.968 114 V HN 0.638 nan 8.190 nan 0.000 0.487 115 Y N 4.479 124.828 120.300 0.081 0.000 2.376 115 Y HA 0.396 4.947 4.550 0.001 0.000 0.340 115 Y C 0.552 176.479 175.900 0.044 0.000 0.965 115 Y CA -1.742 56.395 58.100 0.062 0.000 1.078 115 Y CB 1.124 39.620 38.460 0.061 0.000 1.193 115 Y HN 0.651 nan 8.280 nan 0.000 0.452 116 K N 4.716 124.843 120.400 -0.455 0.000 3.264 116 K HA -0.238 4.083 4.320 0.001 0.000 0.267 116 K C 0.920 177.398 176.600 -0.204 0.000 0.886 116 K CA 1.264 57.291 56.287 -0.434 0.000 0.665 116 K CB -1.769 30.289 32.500 -0.737 0.000 1.447 116 K HN 1.401 nan 8.250 nan 0.000 0.464 117 G N -0.171 108.575 108.800 -0.090 0.000 2.176 117 G HA2 -0.282 3.678 3.960 0.001 0.000 0.253 117 G HA3 -0.282 3.678 3.960 0.001 0.000 0.253 117 G C -0.076 174.824 174.900 -0.000 0.000 0.979 117 G CA 0.090 45.168 45.100 -0.037 0.000 0.641 117 G HN 0.383 nan 8.290 nan 0.000 0.530 118 N N 1.446 120.156 118.700 0.016 0.000 2.807 118 N HA 0.333 5.074 4.740 0.001 0.000 0.259 118 N C 0.717 176.296 175.510 0.115 0.000 1.149 118 N CA 0.532 53.623 53.050 0.068 0.000 1.042 118 N CB 0.572 39.103 38.487 0.074 0.000 1.367 118 N HN 0.743 nan 8.380 nan 0.000 0.516 119 N N -1.550 117.215 118.700 0.107 0.000 2.232 119 N HA 0.028 4.769 4.740 0.001 0.000 0.240 119 N C 0.651 176.208 175.510 0.079 0.000 1.307 119 N CA -0.304 52.815 53.050 0.116 0.000 0.859 119 N CB -0.090 38.445 38.487 0.080 0.000 1.260 119 N HN -0.101 nan 8.380 nan 0.000 0.501 120 T N -0.299 114.275 114.554 0.032 0.000 2.699 120 T HA -0.146 4.205 4.350 0.001 0.000 0.268 120 T C 0.454 175.021 174.700 -0.222 0.000 1.036 120 T CA 1.433 63.441 62.100 -0.153 0.000 1.147 120 T CB -0.320 68.356 68.868 -0.321 0.000 0.862 120 T HN 0.418 nan 8.240 nan 0.000 0.446 121 H N 0.406 119.475 119.070 -0.002 0.000 2.507 121 H HA 0.306 4.863 4.556 0.001 0.000 0.294 121 H C 1.801 177.128 175.328 -0.002 0.000 1.064 121 H CA -0.189 55.791 56.048 -0.113 0.000 1.138 121 H CB 0.011 29.506 29.762 -0.445 0.000 1.515 121 H HN 0.559 nan 8.280 nan 0.000 0.547 122 E N 0.790 121.071 120.200 0.135 0.000 2.107 122 E HA -0.185 4.166 4.350 0.001 0.000 0.191 122 E C 1.731 178.375 176.600 0.073 0.000 0.982 122 E CA 0.677 57.145 56.400 0.114 0.000 0.809 122 E CB 0.516 30.277 29.700 0.101 0.000 0.756 122 E HN 0.154 nan 8.360 nan 0.000 0.459 123 Q N 0.929 120.763 119.800 0.058 0.000 2.050 123 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 123 Q C 2.273 178.288 176.000 0.026 0.000 0.980 123 Q CA 1.393 57.217 55.803 0.035 0.000 0.840 123 Q CB -0.539 28.216 28.738 0.028 0.000 0.898 123 Q HN 0.394 nan 8.270 nan 0.000 0.424 124 L N -0.540 120.703 121.223 0.035 0.000 2.043 124 L HA -0.172 4.169 4.340 0.001 0.000 0.212 124 L C 1.967 178.836 176.870 -0.001 0.000 1.075 124 L CA 1.684 56.529 54.840 0.010 0.000 0.752 124 L CB -0.411 41.646 42.059 -0.003 0.000 0.891 124 L HN 0.316 nan 8.230 nan 0.000 0.432 125 L N -0.992 120.243 121.223 0.021 0.000 2.072 125 L HA -0.094 4.247 4.340 0.001 0.000 0.205 125 L C 2.807 179.684 176.870 0.011 0.000 1.079 125 L CA 1.003 55.856 54.840 0.022 0.000 0.752 125 L CB -0.680 41.417 42.059 0.064 0.000 0.906 125 L HN 0.334 nan 8.230 nan 0.000 0.436 126 R N 0.346 120.854 120.500 0.013 0.000 2.115 126 R HA -0.125 4.216 4.340 0.001 0.000 0.230 126 R C 2.131 178.410 176.300 -0.034 0.000 1.111 126 R CA 0.885 56.981 56.100 -0.006 0.000 0.976 126 R CB -0.210 30.091 30.300 0.002 0.000 0.870 126 R HN 0.388 nan 8.270 nan 0.000 0.445 127 K N 0.352 120.735 120.400 -0.027 0.000 2.026 127 K HA -0.048 4.273 4.320 0.001 0.000 0.208 127 K C 2.106 178.672 176.600 -0.056 0.000 1.048 127 K CA 1.371 57.633 56.287 -0.043 0.000 0.929 127 K CB -0.156 32.326 32.500 -0.030 0.000 0.713 127 K HN 0.094 nan 8.250 nan 0.000 0.439 128 A N 1.399 124.194 122.820 -0.043 0.000 1.978 128 A HA -0.244 4.077 4.320 0.001 0.000 0.220 128 A C 2.004 179.548 177.584 -0.067 0.000 1.170 128 A CA 1.673 53.683 52.037 -0.046 0.000 0.636 128 A CB -0.407 18.575 19.000 -0.030 0.000 0.810 128 A HN 0.398 nan 8.150 nan 0.000 0.448 129 E N -0.338 119.821 120.200 -0.069 0.000 2.107 129 E HA -0.061 4.289 4.350 0.001 0.000 0.191 129 E C 2.180 178.616 176.600 -0.273 0.000 0.982 129 E CA 0.787 57.124 56.400 -0.104 0.000 0.809 129 E CB -0.198 29.478 29.700 -0.039 0.000 0.756 129 E HN 0.558 nan 8.360 nan 0.000 0.459 130 A N 0.858 123.546 122.820 -0.220 0.000 1.902 130 A HA -0.233 4.087 4.320 0.001 0.000 0.217 130 A C 2.120 179.550 177.584 -0.257 0.000 1.181 130 A CA 1.602 53.480 52.037 -0.265 0.000 0.623 130 A CB -0.557 18.342 19.000 -0.169 0.000 0.818 130 A HN 0.212 nan 8.150 nan 0.000 0.443 131 Q N -0.004 119.691 119.800 -0.175 0.000 2.061 131 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 131 Q C 2.151 178.055 176.000 -0.160 0.000 0.984 131 Q CA 2.355 58.077 55.803 -0.136 0.000 0.846 131 Q CB -0.786 27.900 28.738 -0.086 0.000 0.902 131 Q HN 0.570 nan 8.270 nan 0.000 0.421 132 A N 0.220 122.933 122.820 -0.179 0.000 1.933 132 A HA -0.203 4.118 4.320 0.001 0.000 0.218 132 A C 2.097 179.492 177.584 -0.315 0.000 1.175 132 A CA 1.741 53.687 52.037 -0.151 0.000 0.628 132 A CB -0.518 18.462 19.000 -0.034 0.000 0.814 132 A HN 0.372 nan 8.150 nan 0.000 0.444 133 K N -0.390 119.589 120.400 -0.702 0.000 2.026 133 K HA -0.148 4.173 4.320 0.001 0.000 0.208 133 K C 2.219 178.612 176.600 -0.345 0.000 1.048 133 K CA 1.565 57.326 56.287 -0.876 0.000 0.929 133 K CB -0.156 31.698 32.500 -1.077 0.000 0.713 133 K HN 0.385 nan 8.250 nan 0.000 0.439 134 K N 0.882 121.121 120.400 -0.269 0.000 2.097 134 K HA -0.163 4.157 4.320 0.001 0.000 0.206 134 K C 1.247 177.792 176.600 -0.092 0.000 1.049 134 K CA 1.531 57.728 56.287 -0.150 0.000 0.933 134 K CB 0.110 32.534 32.500 -0.127 0.000 0.717 134 K HN 0.255 nan 8.250 nan 0.000 0.442 135 E N 0.417 120.566 120.200 -0.085 0.000 2.489 135 E HA -0.009 4.342 4.350 0.001 0.000 0.193 135 E C -0.617 175.981 176.600 -0.003 0.000 1.057 135 E CA -0.017 56.361 56.400 -0.036 0.000 0.866 135 E CB 0.216 29.899 29.700 -0.029 0.000 0.916 135 E HN 0.154 nan 8.360 nan 0.000 0.500 136 K N 1.082 121.485 120.400 0.004 0.000 3.278 136 K HA -0.198 4.123 4.320 0.001 0.000 0.270 136 K C -0.517 176.140 176.600 0.095 0.000 0.955 136 K CA 0.248 56.581 56.287 0.077 0.000 0.723 136 K CB -1.548 30.987 32.500 0.057 0.000 1.382 136 K HN 0.275 nan 8.250 nan 0.000 0.461 137 L N 1.301 122.596 121.223 0.120 0.000 2.349 137 L HA 0.092 4.432 4.340 0.001 0.000 0.275 137 L C 1.591 178.466 176.870 0.010 0.000 1.115 137 L CA -0.239 54.648 54.840 0.078 0.000 0.820 137 L CB 0.663 42.761 42.059 0.066 0.000 1.135 137 L HN 0.411 nan 8.230 nan 0.000 0.445 138 N N 2.460 121.099 118.700 -0.102 0.000 1.574 138 N HA -0.371 4.370 4.740 0.001 0.000 0.142 138 N C 1.230 176.212 175.510 -0.881 0.000 0.334 138 N CA 2.852 55.645 53.050 -0.428 0.000 1.233 138 N CB -0.801 37.411 38.487 -0.458 0.000 1.379 138 N HN 0.799 nan 8.380 nan 0.000 0.418 139 I N -3.013 116.911 120.570 -1.078 0.000 2.916 139 I HA -0.039 4.132 4.170 0.001 0.000 0.267 139 I C 1.456 177.155 176.117 -0.697 0.000 1.263 139 I CA 1.226 61.930 61.300 -0.993 0.000 1.471 139 I CB -0.553 36.853 38.000 -0.991 0.000 1.089 139 I HN 0.322 nan 8.210 nan 0.000 0.468 140 W N 1.737 122.901 121.300 -0.227 0.000 3.239 140 W HA 0.343 5.004 4.660 0.001 0.000 0.348 140 W C 1.707 178.179 176.519 -0.078 0.000 1.183 140 W CA -0.095 57.176 57.345 -0.123 0.000 1.819 140 W CB -0.219 29.175 29.460 -0.109 0.000 1.091 140 W HN 0.128 nan 8.180 nan 0.000 0.629 141 S N 0.000 115.739 115.700 0.065 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.247 58.200 0.078 0.000 1.107 141 S CB 0.000 63.255 63.200 0.092 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517