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 1d1q_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEKPKISVAF IALGNFCRSP MAEAIFKHEV EKANLENRFN KIDSFGTSNY DATA SEQUENCE HVGESPDHRT VSICKQHGVK INHKGKQIKT KHFDEYDYII GMDESNINNL DATA SEQUENCE KKIQPEGSKA KVCLFGDWNT NDGTVQTIIE DPWYGDIQDF EYNFKQITYF DATA SEQUENCE SKQFLKKEL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.011 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 3 E N 2.698 122.892 120.200 -0.011 0.000 2.400 3 E HA 0.105 4.457 4.350 0.004 0.000 0.195 3 E C -0.309 176.283 176.600 -0.013 0.000 1.012 3 E CA 0.634 57.028 56.400 -0.010 0.000 0.875 3 E CB 0.320 30.016 29.700 -0.008 0.000 0.859 3 E HN 0.098 nan 8.360 nan 0.000 0.498 4 K N 1.742 122.130 120.400 -0.019 0.000 2.682 4 K HA 0.245 4.567 4.320 0.004 0.000 0.189 4 K C -2.581 173.995 176.600 -0.039 0.000 1.062 4 K CA -2.014 54.255 56.287 -0.030 0.000 0.997 4 K CB 0.632 33.113 32.500 -0.031 0.000 1.405 4 K HN 0.085 nan 8.250 nan 0.000 0.588 5 P HA 0.073 nan 4.420 nan 0.000 0.269 5 P C -0.352 176.913 177.300 -0.060 0.000 1.215 5 P CA -0.205 62.874 63.100 -0.035 0.000 0.780 5 P CB 1.086 32.773 31.700 -0.022 0.000 0.898 6 K N 1.969 122.337 120.400 -0.053 0.000 2.339 6 K HA 0.250 4.573 4.320 0.004 0.000 0.286 6 K C 0.271 176.840 176.600 -0.051 0.000 1.050 6 K CA -0.504 55.738 56.287 -0.075 0.000 0.956 6 K CB 0.306 32.791 32.500 -0.026 0.000 0.990 6 K HN 0.352 nan 8.250 nan 0.000 0.475 7 I N 1.764 122.267 120.570 -0.111 0.000 2.532 7 I HA 0.121 4.293 4.170 0.004 0.000 0.292 7 I C 0.520 176.768 176.117 0.219 0.000 1.014 7 I CA -0.276 61.054 61.300 0.051 0.000 1.340 7 I CB 1.363 39.387 38.000 0.041 0.000 1.422 7 I HN 0.425 nan 8.210 nan 0.000 0.528 8 S N 4.086 119.928 115.700 0.237 0.000 2.478 8 S HA 0.696 5.168 4.470 0.004 0.000 0.312 8 S C -0.488 174.331 174.600 0.365 0.000 1.094 8 S CA -0.534 57.809 58.200 0.238 0.000 1.081 8 S CB 1.872 65.052 63.200 -0.032 0.000 1.007 8 S HN 0.302 nan 8.310 nan 0.000 0.475 9 V N 2.320 122.409 119.914 0.292 0.000 2.588 9 V HA 0.854 4.976 4.120 0.004 0.000 0.304 9 V C -0.337 175.552 176.094 -0.342 0.000 1.042 9 V CA -0.745 61.483 62.300 -0.121 0.000 0.877 9 V CB 1.706 33.135 31.823 -0.657 0.000 0.996 9 V HN 0.943 nan 8.190 nan 0.000 0.425 10 A N 4.419 126.841 122.820 -0.662 0.000 2.319 10 A HA 0.878 5.201 4.320 0.004 0.000 0.310 10 A C -1.112 176.029 177.584 -0.739 0.000 1.152 10 A CA -0.362 51.232 52.037 -0.739 0.000 0.783 10 A CB 0.658 18.961 19.000 -1.161 0.000 1.184 10 A HN 0.627 nan 8.150 nan 0.000 0.474 11 F N 3.144 122.888 119.950 -0.344 0.000 2.408 11 F HA 0.529 5.058 4.527 0.003 0.000 0.344 11 F C 0.279 175.973 175.800 -0.176 0.000 1.112 11 F CA -0.438 57.357 58.000 -0.341 0.000 1.096 11 F CB 1.359 40.108 39.000 -0.418 0.000 1.129 11 F HN 0.292 nan 8.300 nan 0.000 0.486 12 I N 2.743 123.330 120.570 0.029 0.000 2.509 12 I HA 0.724 4.897 4.170 0.004 0.000 0.293 12 I C 0.002 176.159 176.117 0.067 0.000 1.020 12 I CA -0.649 60.676 61.300 0.041 0.000 1.088 12 I CB 1.012 39.003 38.000 -0.016 0.000 1.267 12 I HN 0.700 nan 8.210 nan 0.000 0.430 13 A N 4.258 127.124 122.820 0.077 0.000 2.973 13 A HA 0.675 4.997 4.320 0.004 0.000 0.267 13 A C 0.269 177.904 177.584 0.085 0.000 1.210 13 A CA -0.322 51.763 52.037 0.079 0.000 0.749 13 A CB 0.588 19.633 19.000 0.074 0.000 1.373 13 A HN 0.556 nan 8.150 nan 0.000 0.585 14 L N -0.640 120.637 121.223 0.090 0.000 2.121 14 L HA 0.332 4.675 4.340 0.004 0.000 0.200 14 L C 1.934 178.875 176.870 0.119 0.000 1.077 14 L CA 2.913 57.812 54.840 0.097 0.000 0.766 14 L CB -0.701 41.422 42.059 0.106 0.000 0.931 14 L HN 0.730 nan 8.230 nan 0.000 0.452 15 G N -1.532 107.358 108.800 0.149 0.000 2.838 15 G HA2 -0.086 3.877 3.960 0.004 0.000 0.210 15 G HA3 -0.086 3.877 3.960 0.004 0.000 0.210 15 G C 0.508 175.542 174.900 0.223 0.000 1.153 15 G CA 0.306 45.541 45.100 0.224 0.000 0.778 15 G HN 0.637 nan 8.290 nan 0.000 0.539 16 N N -1.598 117.210 118.700 0.181 0.000 2.727 16 N HA -0.239 4.504 4.740 0.004 0.000 0.251 16 N C 0.126 175.804 175.510 0.279 0.000 1.040 16 N CA 0.466 53.628 53.050 0.187 0.000 0.712 16 N CB -0.701 37.916 38.487 0.216 0.000 0.912 16 N HN 0.307 nan 8.380 nan 0.000 0.545 17 F N -1.096 118.851 119.950 -0.004 0.000 2.557 17 F HA 0.334 4.863 4.527 0.004 0.000 0.300 17 F C 1.627 177.449 175.800 0.037 0.000 0.867 17 F CA 0.727 58.693 58.000 -0.058 0.000 1.085 17 F CB 0.138 38.886 39.000 -0.421 0.000 0.907 17 F HN 0.290 nan 8.300 nan 0.000 0.700 18 C N 0.657 120.021 119.300 0.106 0.000 2.992 18 C HA 0.229 4.691 4.460 0.004 0.000 0.277 18 C C 2.535 177.554 174.990 0.048 0.000 1.564 18 C CA 0.353 59.440 59.018 0.114 0.000 1.722 18 C CB -0.705 27.142 27.740 0.177 0.000 1.895 18 C HN 0.299 nan 8.230 nan 0.000 0.701 19 R N 2.170 122.677 120.500 0.011 0.000 2.062 19 R HA -0.081 4.262 4.340 0.004 0.000 0.229 19 R C 2.386 178.656 176.300 -0.050 0.000 1.128 19 R CA 1.861 57.946 56.100 -0.025 0.000 0.960 19 R CB -0.509 29.783 30.300 -0.013 0.000 0.855 19 R HN 0.682 nan 8.270 nan 0.000 0.432 20 S N 0.770 116.453 115.700 -0.029 0.000 2.383 20 S HA 0.003 4.476 4.470 0.004 0.000 0.227 20 S C -0.983 173.507 174.600 -0.184 0.000 1.026 20 S CA 0.650 58.805 58.200 -0.074 0.000 0.981 20 S CB -1.052 62.146 63.200 -0.003 0.000 0.818 20 S HN 0.088 nan 8.310 nan 0.000 0.472 21 P HA -0.030 nan 4.420 nan 0.000 0.217 21 P C 1.809 178.982 177.300 -0.212 0.000 1.150 21 P CA 0.972 63.895 63.100 -0.295 0.000 0.832 21 P CB -0.132 31.474 31.700 -0.156 0.000 0.787 22 M N -0.735 118.778 119.600 -0.145 0.000 2.132 22 M HA -0.131 4.352 4.480 0.004 0.000 0.263 22 M C 1.911 178.059 176.300 -0.255 0.000 1.065 22 M CA 1.983 57.202 55.300 -0.135 0.000 1.122 22 M CB -0.434 32.132 32.600 -0.058 0.000 1.365 22 M HN -0.114 nan 8.290 nan 0.000 0.411 23 A N 0.251 122.868 122.820 -0.338 0.000 1.877 23 A HA -0.256 4.067 4.320 0.004 0.000 0.216 23 A C 1.970 179.073 177.584 -0.801 0.000 1.186 23 A CA 2.105 53.762 52.037 -0.633 0.000 0.620 23 A CB -1.008 17.502 19.000 -0.817 0.000 0.822 23 A HN 0.723 nan 8.150 nan 0.000 0.443 24 E N -0.038 119.843 120.200 -0.533 0.000 2.051 24 E HA -0.153 4.199 4.350 0.004 0.000 0.192 24 E C 2.156 178.660 176.600 -0.159 0.000 0.991 24 E CA 1.217 57.466 56.400 -0.251 0.000 0.799 24 E CB -0.308 29.279 29.700 -0.187 0.000 0.748 24 E HN 0.501 nan 8.360 nan 0.000 0.449 25 A N 1.191 123.908 122.820 -0.171 0.000 1.883 25 A HA -0.171 4.151 4.320 0.004 0.000 0.217 25 A C 2.226 179.752 177.584 -0.096 0.000 1.186 25 A CA 1.576 53.554 52.037 -0.099 0.000 0.624 25 A CB -0.684 18.267 19.000 -0.083 0.000 0.822 25 A HN 0.367 nan 8.150 nan 0.000 0.444 26 I N -2.199 118.260 120.570 -0.186 0.000 2.252 26 I HA -0.206 3.966 4.170 0.004 0.000 0.245 26 I C 2.342 178.387 176.117 -0.121 0.000 1.102 26 I CA 1.427 62.594 61.300 -0.223 0.000 1.385 26 I CB -0.309 37.415 38.000 -0.460 0.000 1.064 26 I HN 0.417 nan 8.210 nan 0.000 0.414 27 F N 1.952 121.718 119.950 -0.306 0.000 2.134 27 F HA -0.226 4.304 4.527 0.005 0.000 0.299 27 F C 2.440 178.112 175.800 -0.214 0.000 1.097 27 F CA 1.736 59.578 58.000 -0.264 0.000 1.264 27 F CB -0.195 38.620 39.000 -0.309 0.000 1.001 27 F HN -0.154 nan 8.300 nan 0.000 0.479 28 K N -1.139 119.224 120.400 -0.061 0.000 2.057 28 K HA -0.269 4.054 4.320 0.004 0.000 0.207 28 K C 2.051 178.574 176.600 -0.129 0.000 1.049 28 K CA 1.760 57.977 56.287 -0.116 0.000 0.931 28 K CB -0.552 31.934 32.500 -0.023 0.000 0.714 28 K HN 0.382 nan 8.250 nan 0.000 0.440 29 H N 1.307 120.281 119.070 -0.161 0.000 2.319 29 H HA -0.091 4.467 4.556 0.004 0.000 0.299 29 H C 1.811 177.037 175.328 -0.171 0.000 1.092 29 H CA 1.733 57.705 56.048 -0.126 0.000 1.302 29 H CB 0.232 29.943 29.762 -0.085 0.000 1.373 29 H HN 0.123 nan 8.280 nan 0.000 0.497 30 E N -0.058 120.014 120.200 -0.214 0.000 2.150 30 E HA -0.101 4.252 4.350 0.004 0.000 0.193 30 E C 2.567 178.952 176.600 -0.358 0.000 0.985 30 E CA 0.918 57.138 56.400 -0.300 0.000 0.814 30 E CB -0.274 29.248 29.700 -0.297 0.000 0.752 30 E HN 0.380 nan 8.360 nan 0.000 0.466 31 V N 1.442 121.078 119.914 -0.463 0.000 2.358 31 V HA -0.242 3.881 4.120 0.004 0.000 0.246 31 V C 2.113 178.083 176.094 -0.207 0.000 1.047 31 V CA 1.861 63.932 62.300 -0.382 0.000 1.035 31 V CB -0.400 31.108 31.823 -0.525 0.000 0.658 31 V HN 0.223 nan 8.190 nan 0.000 0.452 32 E N -0.131 119.943 120.200 -0.210 0.000 2.072 32 E HA -0.214 4.139 4.350 0.004 0.000 0.191 32 E C 2.284 178.782 176.600 -0.170 0.000 0.985 32 E CA 1.149 57.457 56.400 -0.154 0.000 0.801 32 E CB -0.158 29.456 29.700 -0.142 0.000 0.750 32 E HN 0.524 nan 8.360 nan 0.000 0.452 33 K N 0.206 120.454 120.400 -0.254 0.000 2.147 33 K HA -0.071 4.252 4.320 0.004 0.000 0.205 33 K C 1.766 178.285 176.600 -0.135 0.000 1.049 33 K CA 1.136 57.292 56.287 -0.219 0.000 0.936 33 K CB 0.025 32.358 32.500 -0.279 0.000 0.722 33 K HN 0.044 nan 8.250 nan 0.000 0.446 34 A N 0.757 123.500 122.820 -0.128 0.000 2.307 34 A HA 0.059 4.382 4.320 0.004 0.000 0.218 34 A C -0.182 177.375 177.584 -0.046 0.000 1.228 34 A CA 0.011 52.001 52.037 -0.078 0.000 0.857 34 A CB -0.405 18.550 19.000 -0.075 0.000 0.897 34 A HN 0.492 nan 8.150 nan 0.000 0.495 35 N N -1.399 117.271 118.700 -0.050 0.000 2.735 35 N HA -0.157 4.585 4.740 0.004 0.000 0.248 35 N C 0.028 175.544 175.510 0.010 0.000 1.083 35 N CA 0.712 53.750 53.050 -0.021 0.000 0.703 35 N CB -1.431 37.046 38.487 -0.017 0.000 1.005 35 N HN 0.517 nan 8.380 nan 0.000 0.550 36 L N -0.390 120.851 121.223 0.030 0.000 2.818 36 L HA 0.175 4.518 4.340 0.004 0.000 0.243 36 L C 1.433 178.426 176.870 0.205 0.000 1.185 36 L CA -0.185 54.722 54.840 0.111 0.000 0.988 36 L CB 0.175 42.337 42.059 0.172 0.000 1.292 36 L HN 0.134 nan 8.230 nan 0.000 0.519 37 E N 1.117 121.394 120.200 0.129 0.000 2.097 37 E HA -0.242 4.110 4.350 0.004 0.000 0.196 37 E C 1.816 178.519 176.600 0.173 0.000 1.000 37 E CA 1.682 58.177 56.400 0.158 0.000 0.804 37 E CB -0.228 29.517 29.700 0.075 0.000 0.740 37 E HN 0.574 nan 8.360 nan 0.000 0.454 38 N N 0.489 119.248 118.700 0.098 0.000 2.430 38 N HA -0.179 4.563 4.740 0.004 0.000 0.186 38 N C 1.075 176.594 175.510 0.014 0.000 1.032 38 N CA 0.737 53.818 53.050 0.052 0.000 0.893 38 N CB -0.050 38.453 38.487 0.026 0.000 0.957 38 N HN 0.072 nan 8.380 nan 0.000 0.442 39 R N -0.214 120.280 120.500 -0.009 0.000 2.317 39 R HA 0.237 4.579 4.340 0.004 0.000 0.208 39 R C -0.366 175.592 176.300 -0.570 0.000 0.914 39 R CA 0.009 55.950 56.100 -0.265 0.000 1.060 39 R CB -0.153 29.936 30.300 -0.352 0.000 1.015 39 R HN 0.204 nan 8.270 nan 0.000 0.498 40 F N -0.289 119.706 119.950 0.075 0.000 2.540 40 F HA 0.260 4.789 4.527 0.004 0.000 0.317 40 F C 1.264 177.104 175.800 0.067 0.000 1.104 40 F CA -1.020 57.038 58.000 0.096 0.000 0.913 40 F CB 1.448 40.523 39.000 0.125 0.000 1.170 40 F HN -0.220 nan 8.300 nan 0.000 0.450 41 N N 2.085 120.915 118.700 0.217 0.000 2.358 41 N HA 0.111 4.854 4.740 0.004 0.000 0.209 41 N C -0.528 175.070 175.510 0.148 0.000 1.033 41 N CA 1.018 54.142 53.050 0.124 0.000 1.021 41 N CB 0.262 38.780 38.487 0.051 0.000 1.244 41 N HN 0.522 nan 8.380 nan 0.000 0.523 42 K N 0.082 120.565 120.400 0.138 0.000 2.207 42 K HA 0.508 4.830 4.320 0.004 0.000 0.255 42 K C -0.858 175.883 176.600 0.236 0.000 0.941 42 K CA -0.451 55.924 56.287 0.147 0.000 0.825 42 K CB 2.430 34.962 32.500 0.054 0.000 1.119 42 K HN 0.233 nan 8.250 nan 0.000 0.430 43 I N 2.391 123.075 120.570 0.189 0.000 2.468 43 I HA 0.294 4.466 4.170 0.004 0.000 0.285 43 I C -0.900 175.278 176.117 0.100 0.000 1.039 43 I CA -0.533 60.844 61.300 0.129 0.000 1.074 43 I CB 1.667 39.731 38.000 0.106 0.000 1.228 43 I HN 0.534 nan 8.210 nan 0.000 0.436 44 D N 3.326 123.755 120.400 0.048 0.000 2.592 44 D HA 0.582 5.224 4.640 0.004 0.000 0.263 44 D C -1.033 175.160 176.300 -0.179 0.000 1.132 44 D CA -0.282 53.669 54.000 -0.080 0.000 0.996 44 D CB 2.579 43.322 40.800 -0.095 0.000 1.442 44 D HN 0.479 nan 8.370 nan 0.000 0.486 45 S N -0.346 115.119 115.700 -0.391 0.000 2.548 45 S HA 0.851 5.323 4.470 0.004 0.000 0.286 45 S C -1.243 173.062 174.600 -0.491 0.000 1.098 45 S CA -0.610 57.398 58.200 -0.318 0.000 0.930 45 S CB 1.474 64.451 63.200 -0.373 0.000 1.070 45 S HN 0.364 nan 8.310 nan 0.000 0.480 46 F N -0.276 119.626 119.950 -0.079 0.000 2.754 46 F HA 0.862 5.392 4.527 0.004 0.000 0.320 46 F C 0.626 176.425 175.800 -0.002 0.000 1.156 46 F CA -0.526 57.459 58.000 -0.025 0.000 0.950 46 F CB 1.691 40.616 39.000 -0.126 0.000 1.388 46 F HN 1.019 nan 8.300 nan 0.000 0.485 47 G N -0.886 108.069 108.800 0.259 0.000 2.574 47 G HA2 0.485 4.448 3.960 0.004 0.000 0.299 47 G HA3 0.485 4.448 3.960 0.004 0.000 0.299 47 G C 0.143 175.100 174.900 0.094 0.000 1.298 47 G CA -0.165 45.022 45.100 0.145 0.000 0.952 47 G HN 0.746 nan 8.290 nan 0.000 0.477 48 T N -2.032 112.553 114.554 0.051 0.000 2.942 48 T HA 0.063 4.416 4.350 0.004 0.000 0.265 48 T C 1.602 176.271 174.700 -0.051 0.000 1.062 48 T CA 1.233 63.345 62.100 0.020 0.000 1.139 48 T CB -0.273 68.612 68.868 0.029 0.000 0.883 48 T HN 0.902 nan 8.240 nan 0.000 0.468 49 S N 2.458 118.085 115.700 -0.121 0.000 2.707 49 S HA 0.390 4.862 4.470 0.004 0.000 0.276 49 S C 0.605 175.015 174.600 -0.318 0.000 1.179 49 S CA -0.563 57.404 58.200 -0.388 0.000 0.992 49 S CB 0.932 63.674 63.200 -0.763 0.000 1.030 49 S HN 0.472 nan 8.310 nan 0.000 0.554 50 N N -0.516 117.903 118.700 -0.469 0.000 2.234 50 N HA 0.072 4.815 4.740 0.004 0.000 0.227 50 N C 0.438 175.834 175.510 -0.190 0.000 1.151 50 N CA -0.357 52.562 53.050 -0.217 0.000 0.865 50 N CB -0.915 37.491 38.487 -0.136 0.000 1.066 50 N HN 0.781 nan 8.380 nan 0.000 0.515 51 Y N 0.306 120.539 120.300 -0.111 0.000 2.384 51 Y HA -0.088 4.463 4.550 0.003 0.000 0.289 51 Y C 1.102 176.620 175.900 -0.636 0.000 1.152 51 Y CA 0.853 58.758 58.100 -0.325 0.000 1.258 51 Y CB -0.039 38.213 38.460 -0.346 0.000 0.979 51 Y HN 0.305 nan 8.280 nan 0.000 0.549 52 H N -1.406 117.646 119.070 -0.031 0.000 2.575 52 H HA 0.224 4.782 4.556 0.004 0.000 0.256 52 H C -0.193 175.127 175.328 -0.015 0.000 1.162 52 H CA -0.223 55.757 56.048 -0.113 0.000 0.969 52 H CB 0.175 29.787 29.762 -0.250 0.000 1.796 52 H HN -0.062 nan 8.280 nan 0.000 0.607 53 V N 1.027 120.964 119.914 0.038 0.000 2.557 53 V HA 0.095 4.217 4.120 0.004 0.000 0.301 53 V C 1.479 177.592 176.094 0.032 0.000 1.026 53 V CA 1.758 64.083 62.300 0.041 0.000 1.137 53 V CB 0.748 32.582 31.823 0.018 0.000 0.917 53 V HN 0.894 nan 8.190 nan 0.000 0.484 54 G N 3.905 112.720 108.800 0.025 0.000 2.199 54 G HA2 -0.207 3.755 3.960 0.004 0.000 0.254 54 G HA3 -0.207 3.755 3.960 0.004 0.000 0.254 54 G C 0.052 174.979 174.900 0.045 0.000 0.982 54 G CA 0.241 45.350 45.100 0.016 0.000 0.632 54 G HN 0.674 nan 8.290 nan 0.000 0.529 55 E N 0.728 120.988 120.200 0.101 0.000 2.248 55 E HA 0.598 4.951 4.350 0.004 0.000 0.272 55 E C 0.113 176.845 176.600 0.220 0.000 1.008 55 E CA -0.368 56.139 56.400 0.179 0.000 0.856 55 E CB 1.334 31.192 29.700 0.263 0.000 1.120 55 E HN 0.125 nan 8.360 nan 0.000 0.397 56 S N 2.008 117.836 115.700 0.214 0.000 2.600 56 S HA 0.192 4.665 4.470 0.004 0.000 0.265 56 S C -2.134 172.608 174.600 0.237 0.000 1.325 56 S CA -1.141 57.165 58.200 0.176 0.000 1.002 56 S CB 0.325 63.596 63.200 0.117 0.000 0.921 56 S HN 0.320 nan 8.310 nan 0.000 0.554 57 P HA 0.027 nan 4.420 nan 0.000 0.271 57 P C -0.367 176.656 177.300 -0.462 0.000 1.233 57 P CA -0.430 62.599 63.100 -0.119 0.000 0.789 57 P CB 0.297 31.958 31.700 -0.064 0.000 0.951 58 D N 0.476 120.216 120.400 -1.099 0.000 2.525 58 D HA -0.118 4.524 4.640 0.004 0.000 0.235 58 D C 1.285 177.325 176.300 -0.434 0.000 1.137 58 D CA 0.352 53.757 54.000 -0.992 0.000 0.868 58 D CB 0.490 40.825 40.800 -0.774 0.000 1.180 58 D HN 0.543 nan 8.370 nan 0.000 0.465 59 H N 3.481 122.379 119.070 -0.287 0.000 2.426 59 H HA -0.133 4.425 4.556 0.004 0.000 0.298 59 H C 1.703 176.849 175.328 -0.303 0.000 1.107 59 H CA 1.549 57.467 56.048 -0.217 0.000 1.298 59 H CB 0.018 29.694 29.762 -0.143 0.000 1.377 59 H HN 0.366 nan 8.280 nan 0.000 0.519 60 R N -0.113 119.727 120.500 -1.100 0.000 2.090 60 R HA -0.032 4.311 4.340 0.004 0.000 0.228 60 R C 2.280 178.148 176.300 -0.718 0.000 1.110 60 R CA 1.565 56.988 56.100 -1.129 0.000 0.973 60 R CB -0.175 28.951 30.300 -1.956 0.000 0.869 60 R HN 0.359 nan 8.270 nan 0.000 0.440 61 T N 0.567 114.832 114.554 -0.482 0.000 2.777 61 T HA -0.083 4.269 4.350 0.004 0.000 0.266 61 T C 1.917 176.565 174.700 -0.086 0.000 1.040 61 T CA 1.227 63.283 62.100 -0.072 0.000 1.141 61 T CB -0.043 68.841 68.868 0.026 0.000 0.868 61 T HN -0.016 nan 8.240 nan 0.000 0.444 62 V N 1.260 121.094 119.914 -0.133 0.000 2.343 62 V HA -0.153 3.970 4.120 0.004 0.000 0.247 62 V C 2.682 178.732 176.094 -0.073 0.000 1.051 62 V CA 1.751 64.006 62.300 -0.075 0.000 1.036 62 V CB -0.786 31.003 31.823 -0.057 0.000 0.654 62 V HN 0.412 nan 8.190 nan 0.000 0.451 63 S N -0.083 115.548 115.700 -0.115 0.000 2.368 63 S HA -0.118 4.355 4.470 0.004 0.000 0.225 63 S C 1.944 176.491 174.600 -0.089 0.000 1.030 63 S CA 1.317 59.457 58.200 -0.100 0.000 0.999 63 S CB -0.266 62.858 63.200 -0.126 0.000 0.844 63 S HN 0.373 nan 8.310 nan 0.000 0.459 64 I N 1.296 121.813 120.570 -0.087 0.000 2.179 64 I HA -0.169 4.003 4.170 0.004 0.000 0.242 64 I C 2.476 178.585 176.117 -0.012 0.000 1.088 64 I CA 0.860 62.139 61.300 -0.034 0.000 1.357 64 I CB -1.589 36.426 38.000 0.025 0.000 1.051 64 I HN 0.344 nan 8.210 nan 0.000 0.409 65 C N 0.641 119.951 119.300 0.017 0.000 2.413 65 C HA -0.198 4.265 4.460 0.004 0.000 0.276 65 C C 2.915 177.905 174.990 -0.001 0.000 1.236 65 C CA 1.008 60.056 59.018 0.050 0.000 1.735 65 C CB -0.912 26.854 27.740 0.044 0.000 2.031 65 C HN 0.469 nan 8.230 nan 0.000 0.474 66 K N 0.559 120.943 120.400 -0.027 0.000 2.057 66 K HA -0.244 4.078 4.320 0.004 0.000 0.207 66 K C 2.248 178.804 176.600 -0.073 0.000 1.049 66 K CA 1.592 57.854 56.287 -0.042 0.000 0.931 66 K CB -0.350 32.124 32.500 -0.043 0.000 0.714 66 K HN 0.589 nan 8.250 nan 0.000 0.440 67 Q N -0.399 119.338 119.800 -0.105 0.000 2.170 67 Q HA -0.191 4.152 4.340 0.004 0.000 0.203 67 Q C 1.057 176.874 176.000 -0.305 0.000 0.976 67 Q CA 1.384 57.068 55.803 -0.200 0.000 0.858 67 Q CB 0.054 28.646 28.738 -0.243 0.000 0.907 67 Q HN 0.551 nan 8.270 nan 0.000 0.433 68 H N -1.661 117.242 119.070 -0.278 0.000 2.551 68 H HA 0.164 4.723 4.556 0.005 0.000 0.271 68 H C 0.744 175.981 175.328 -0.151 0.000 0.984 68 H CA 0.565 56.443 56.048 -0.283 0.000 1.164 68 H CB 0.861 30.275 29.762 -0.581 0.000 1.437 68 H HN 0.520 nan 8.280 nan 0.000 0.550 69 G N 1.495 110.273 108.800 -0.036 0.000 2.176 69 G HA2 -0.268 3.694 3.960 0.004 0.000 0.252 69 G HA3 -0.268 3.694 3.960 0.004 0.000 0.252 69 G C 0.049 174.913 174.900 -0.061 0.000 1.024 69 G CA 0.369 45.456 45.100 -0.022 0.000 0.755 69 G HN 0.213 nan 8.290 nan 0.000 0.507 70 V N 0.499 120.353 119.914 -0.099 0.000 2.350 70 V HA 0.369 4.491 4.120 0.004 0.000 0.276 70 V C 0.726 176.793 176.094 -0.045 0.000 1.028 70 V CA -0.854 61.336 62.300 -0.182 0.000 0.860 70 V CB 1.413 33.130 31.823 -0.176 0.000 0.990 70 V HN 0.398 nan 8.190 nan 0.000 0.453 71 K N 4.903 125.301 120.400 -0.002 0.000 2.401 71 K HA 0.495 4.818 4.320 0.004 0.000 0.278 71 K C -0.442 176.163 176.600 0.009 0.000 1.018 71 K CA 0.327 56.623 56.287 0.017 0.000 0.981 71 K CB 0.864 33.386 32.500 0.038 0.000 0.933 71 K HN 0.647 nan 8.250 nan 0.000 0.477 72 I N 2.092 122.669 120.570 0.011 0.000 2.610 72 I HA 0.291 4.463 4.170 0.004 0.000 0.289 72 I C -1.833 174.304 176.117 0.033 0.000 1.163 72 I CA -0.559 60.749 61.300 0.013 0.000 1.044 72 I CB 1.621 39.622 38.000 0.001 0.000 1.251 72 I HN 0.613 nan 8.210 nan 0.000 0.424 73 N N 5.619 124.352 118.700 0.056 0.000 2.572 73 N HA 0.448 5.190 4.740 0.004 0.000 0.287 73 N C -1.931 173.653 175.510 0.123 0.000 1.136 73 N CA -0.396 52.694 53.050 0.067 0.000 0.900 73 N CB 1.055 39.568 38.487 0.044 0.000 1.484 73 N HN 0.794 nan 8.380 nan 0.000 0.526 74 H N 1.003 120.070 119.070 -0.004 0.000 3.079 74 H HA 0.512 5.070 4.556 0.004 0.000 0.356 74 H C -1.511 173.826 175.328 0.015 0.000 1.221 74 H CA -0.509 55.532 56.048 -0.012 0.000 1.185 74 H CB 1.065 30.810 29.762 -0.028 0.000 1.882 74 H HN 0.145 nan 8.280 nan 0.000 0.543 75 K N 2.338 122.357 120.400 -0.635 0.000 2.345 75 K HA 0.410 4.732 4.320 0.004 0.000 0.255 75 K C -0.000 176.317 176.600 -0.470 0.000 0.934 75 K CA -0.438 55.647 56.287 -0.336 0.000 0.801 75 K CB 1.865 34.249 32.500 -0.195 0.000 1.137 75 K HN 0.881 nan 8.250 nan 0.000 0.424 76 G N 3.117 111.874 108.800 -0.073 0.000 2.287 76 G HA2 -0.008 3.954 3.960 0.004 0.000 0.235 76 G HA3 -0.008 3.954 3.960 0.004 0.000 0.235 76 G C -0.182 174.726 174.900 0.013 0.000 1.258 76 G CA 0.161 45.303 45.100 0.071 0.000 0.884 76 G HN 0.612 nan 8.290 nan 0.000 0.518 77 K N 1.318 121.768 120.400 0.083 0.000 2.532 77 K HA 0.478 4.800 4.320 0.004 0.000 0.265 77 K C -1.129 175.637 176.600 0.275 0.000 0.948 77 K CA -0.999 55.361 56.287 0.122 0.000 0.842 77 K CB 1.968 34.493 32.500 0.043 0.000 1.392 77 K HN 0.478 nan 8.250 nan 0.000 0.436 78 Q N 2.139 122.112 119.800 0.289 0.000 2.257 78 Q HA 0.298 4.640 4.340 0.004 0.000 0.255 78 Q C -0.812 175.360 176.000 0.286 0.000 0.920 78 Q CA -0.932 55.019 55.803 0.247 0.000 0.927 78 Q CB 1.218 30.022 28.738 0.111 0.000 1.229 78 Q HN 0.651 nan 8.270 nan 0.000 0.433 79 I N 3.793 124.430 120.570 0.112 0.000 2.634 79 I HA 0.122 4.295 4.170 0.004 0.000 0.284 79 I C -0.871 175.307 176.117 0.102 0.000 1.124 79 I CA 0.447 61.657 61.300 -0.150 0.000 1.417 79 I CB 0.320 38.135 38.000 -0.308 0.000 1.396 79 I HN 0.513 nan 8.210 nan 0.000 0.571 80 K N 4.219 124.761 120.400 0.237 0.000 2.400 80 K HA 0.377 4.699 4.320 0.004 0.000 0.246 80 K C 0.815 177.488 176.600 0.122 0.000 0.995 80 K CA -0.675 55.629 56.287 0.028 0.000 0.840 80 K CB 1.359 33.732 32.500 -0.213 0.000 1.293 80 K HN 0.580 nan 8.250 nan 0.000 0.445 81 T N 1.297 115.895 114.554 0.072 0.000 2.737 81 T HA -0.192 4.161 4.350 0.004 0.000 0.269 81 T C 1.585 176.370 174.700 0.141 0.000 1.040 81 T CA 2.000 64.143 62.100 0.071 0.000 1.142 81 T CB -0.040 68.773 68.868 -0.092 0.000 0.861 81 T HN 0.601 nan 8.240 nan 0.000 0.456 82 K N 0.751 121.133 120.400 -0.030 0.000 2.209 82 K HA -0.152 4.170 4.320 0.004 0.000 0.204 82 K C 1.677 178.300 176.600 0.038 0.000 1.048 82 K CA 1.701 57.962 56.287 -0.043 0.000 0.940 82 K CB -0.521 31.896 32.500 -0.137 0.000 0.729 82 K HN 0.498 nan 8.250 nan 0.000 0.451 83 H N -0.694 118.446 119.070 0.117 0.000 2.521 83 H HA -0.018 4.540 4.556 0.004 0.000 0.286 83 H C 1.018 176.384 175.328 0.062 0.000 1.034 83 H CA 0.978 57.059 56.048 0.054 0.000 1.278 83 H CB -0.092 29.549 29.762 -0.201 0.000 1.386 83 H HN 0.160 nan 8.280 nan 0.000 0.567 84 F N 0.039 120.046 119.950 0.095 0.000 2.546 84 F HA -0.098 4.431 4.527 0.004 0.000 0.298 84 F C 1.519 177.350 175.800 0.053 0.000 1.120 84 F CA 1.026 59.061 58.000 0.058 0.000 1.456 84 F CB 0.117 39.120 39.000 0.005 0.000 1.088 84 F HN 0.153 nan 8.300 nan 0.000 0.572 85 D N -0.880 119.636 120.400 0.193 0.000 2.398 85 D HA 0.044 4.687 4.640 0.004 0.000 0.210 85 D C 1.305 177.633 176.300 0.047 0.000 1.094 85 D CA 0.344 54.404 54.000 0.099 0.000 0.839 85 D CB 0.126 40.965 40.800 0.066 0.000 0.963 85 D HN 0.261 nan 8.370 nan 0.000 0.506 86 E N -1.104 119.129 120.200 0.055 0.000 2.511 86 E HA 0.097 4.450 4.350 0.004 0.000 0.209 86 E C -0.519 175.879 176.600 -0.336 0.000 0.986 86 E CA 0.033 56.370 56.400 -0.105 0.000 0.974 86 E CB 0.964 30.614 29.700 -0.083 0.000 1.030 86 E HN 0.259 nan 8.360 nan 0.000 0.490 87 Y N 0.131 120.411 120.300 -0.034 0.000 2.499 87 Y HA 0.196 4.749 4.550 0.005 0.000 0.347 87 Y C 0.795 176.657 175.900 -0.064 0.000 0.987 87 Y CA -0.980 57.089 58.100 -0.052 0.000 1.044 87 Y CB 1.606 39.991 38.460 -0.125 0.000 1.245 87 Y HN -0.180 nan 8.280 nan 0.000 0.461 88 D N 0.938 121.408 120.400 0.117 0.000 2.213 88 D HA -0.057 4.586 4.640 0.004 0.000 0.205 88 D C -0.648 175.513 176.300 -0.232 0.000 0.961 88 D CA 1.495 55.458 54.000 -0.061 0.000 0.853 88 D CB 0.368 41.152 40.800 -0.027 0.000 0.967 88 D HN 0.371 nan 8.370 nan 0.000 0.496 89 Y N -0.186 120.150 120.300 0.060 0.000 2.406 89 Y HA 0.457 5.009 4.550 0.003 0.000 0.340 89 Y C -0.112 175.673 175.900 -0.192 0.000 0.975 89 Y CA -0.664 57.436 58.100 -0.001 0.000 1.056 89 Y CB 2.160 40.645 38.460 0.042 0.000 1.210 89 Y HN -0.297 nan 8.280 nan 0.000 0.448 90 I N 5.514 126.048 120.570 -0.061 0.000 2.437 90 I HA 0.369 4.542 4.170 0.004 0.000 0.279 90 I C -0.956 175.076 176.117 -0.142 0.000 1.028 90 I CA -0.364 60.775 61.300 -0.268 0.000 1.142 90 I CB 0.830 38.572 38.000 -0.430 0.000 1.266 90 I HN 0.495 nan 8.210 nan 0.000 0.461 91 I N 5.626 126.050 120.570 -0.244 0.000 2.307 91 I HA 0.382 4.555 4.170 0.004 0.000 0.289 91 I C 0.912 177.011 176.117 -0.030 0.000 1.021 91 I CA -0.350 60.875 61.300 -0.124 0.000 1.224 91 I CB 1.288 39.053 38.000 -0.393 0.000 1.376 91 I HN 0.500 nan 8.210 nan 0.000 0.470 92 G N 5.372 114.211 108.800 0.065 0.000 2.504 92 G HA2 0.375 4.338 3.960 0.004 0.000 0.288 92 G HA3 0.375 4.338 3.960 0.004 0.000 0.288 92 G C 0.679 175.676 174.900 0.161 0.000 1.182 92 G CA -0.563 44.592 45.100 0.093 0.000 0.894 92 G HN 0.461 nan 8.290 nan 0.000 0.521 93 M N 0.017 119.705 119.600 0.147 0.000 2.325 93 M HA 0.174 4.657 4.480 0.004 0.000 0.265 93 M C 0.414 176.804 176.300 0.150 0.000 1.094 93 M CA 0.854 56.259 55.300 0.176 0.000 1.161 93 M CB -0.846 31.832 32.600 0.132 0.000 1.358 93 M HN 0.733 nan 8.290 nan 0.000 0.446 94 D N -1.428 119.041 120.400 0.114 0.000 2.636 94 D HA 0.213 4.855 4.640 0.004 0.000 0.275 94 D C 0.459 176.807 176.300 0.080 0.000 1.130 94 D CA -0.493 53.565 54.000 0.096 0.000 1.031 94 D CB 0.769 41.624 40.800 0.091 0.000 1.451 94 D HN -0.206 nan 8.370 nan 0.000 0.505 95 E N -0.181 120.060 120.200 0.068 0.000 2.204 95 E HA -0.138 4.214 4.350 0.004 0.000 0.194 95 E C 1.834 178.468 176.600 0.056 0.000 0.989 95 E CA 1.465 57.898 56.400 0.056 0.000 0.824 95 E CB -0.297 29.430 29.700 0.046 0.000 0.756 95 E HN 0.578 nan 8.360 nan 0.000 0.477 96 S N 1.050 116.787 115.700 0.061 0.000 2.383 96 S HA -0.161 4.312 4.470 0.004 0.000 0.227 96 S C 1.672 176.309 174.600 0.062 0.000 1.026 96 S CA 1.311 59.547 58.200 0.060 0.000 0.981 96 S CB -0.496 62.743 63.200 0.065 0.000 0.818 96 S HN 0.274 nan 8.310 nan 0.000 0.472 97 N N 1.494 120.236 118.700 0.069 0.000 2.084 97 N HA -0.007 4.736 4.740 0.004 0.000 0.190 97 N C 1.633 177.185 175.510 0.070 0.000 1.030 97 N CA 1.472 54.564 53.050 0.070 0.000 0.849 97 N CB -0.293 38.239 38.487 0.075 0.000 1.012 97 N HN 0.280 nan 8.380 nan 0.000 0.423 98 I N 1.781 122.392 120.570 0.069 0.000 2.163 98 I HA -0.288 3.885 4.170 0.004 0.000 0.243 98 I C 2.241 178.395 176.117 0.061 0.000 1.085 98 I CA 1.228 62.569 61.300 0.068 0.000 1.347 98 I CB -1.578 36.458 38.000 0.059 0.000 1.044 98 I HN 0.348 nan 8.210 nan 0.000 0.408 99 N N 1.385 120.115 118.700 0.050 0.000 2.036 99 N HA -0.243 4.500 4.740 0.004 0.000 0.195 99 N C 1.535 177.068 175.510 0.038 0.000 1.037 99 N CA 1.740 54.814 53.050 0.039 0.000 0.855 99 N CB -0.052 38.456 38.487 0.035 0.000 1.033 99 N HN 0.359 nan 8.380 nan 0.000 0.423 100 N N 1.045 119.773 118.700 0.047 0.000 2.120 100 N HA -0.090 4.652 4.740 0.004 0.000 0.188 100 N C 2.010 177.557 175.510 0.062 0.000 1.024 100 N CA 0.607 53.684 53.050 0.045 0.000 0.852 100 N CB -0.450 38.066 38.487 0.049 0.000 1.003 100 N HN 0.341 nan 8.380 nan 0.000 0.424 101 L N 1.170 122.455 121.223 0.103 0.000 2.046 101 L HA -0.127 4.216 4.340 0.004 0.000 0.208 101 L C 2.185 179.129 176.870 0.124 0.000 1.077 101 L CA 1.202 56.163 54.840 0.203 0.000 0.747 101 L CB -0.241 41.952 42.059 0.224 0.000 0.896 101 L HN 0.111 nan 8.230 nan 0.000 0.432 102 K N 0.015 120.455 120.400 0.067 0.000 2.211 102 K HA -0.160 4.162 4.320 0.004 0.000 0.203 102 K C 2.019 178.584 176.600 -0.058 0.000 1.050 102 K CA 1.086 57.377 56.287 0.008 0.000 0.945 102 K CB 0.002 32.513 32.500 0.019 0.000 0.732 102 K HN 0.249 nan 8.250 nan 0.000 0.451 103 K N 0.704 121.078 120.400 -0.043 0.000 2.296 103 K HA -0.023 4.300 4.320 0.004 0.000 0.200 103 K C 1.868 178.400 176.600 -0.114 0.000 1.048 103 K CA 0.843 57.093 56.287 -0.063 0.000 0.966 103 K CB 0.132 32.614 32.500 -0.031 0.000 0.754 103 K HN 0.304 nan 8.250 nan 0.000 0.466 104 I N -2.282 118.190 120.570 -0.164 0.000 4.057 104 I HA 0.077 4.250 4.170 0.004 0.000 0.334 104 I C 0.496 176.269 176.117 -0.573 0.000 1.308 104 I CA -0.462 60.686 61.300 -0.253 0.000 1.125 104 I CB 0.166 38.083 38.000 -0.140 0.000 1.034 104 I HN -0.111 nan 8.210 nan 0.000 0.401 105 Q N 4.738 124.109 119.800 -0.716 0.000 2.244 105 Q HA 0.223 4.566 4.340 0.004 0.000 0.278 105 Q C -2.085 173.600 176.000 -0.526 0.000 1.093 105 Q CA -1.697 53.487 55.803 -1.033 0.000 0.916 105 Q CB 0.576 29.015 28.738 -0.498 0.000 1.159 105 Q HN 0.252 nan 8.270 nan 0.000 0.384 106 P HA 0.072 nan 4.420 nan 0.000 0.275 106 P C -0.669 176.549 177.300 -0.136 0.000 1.228 106 P CA -0.209 62.758 63.100 -0.221 0.000 0.786 106 P CB 0.837 32.445 31.700 -0.154 0.000 0.927 107 E N 0.810 120.954 120.200 -0.094 0.000 2.384 107 E HA 0.208 4.560 4.350 0.004 0.000 0.266 107 E C 1.429 178.007 176.600 -0.037 0.000 1.012 107 E CA 1.140 57.504 56.400 -0.059 0.000 0.901 107 E CB 0.152 29.823 29.700 -0.049 0.000 0.967 107 E HN 0.813 nan 8.360 nan 0.000 0.435 108 G N 3.063 111.850 108.800 -0.022 0.000 2.179 108 G HA2 -0.315 3.647 3.960 0.004 0.000 0.260 108 G HA3 -0.315 3.647 3.960 0.004 0.000 0.260 108 G C 0.347 175.249 174.900 0.004 0.000 0.977 108 G CA 0.634 45.728 45.100 -0.010 0.000 0.641 108 G HN 0.641 nan 8.290 nan 0.000 0.533 109 S N -0.032 115.678 115.700 0.017 0.000 2.585 109 S HA 0.473 4.946 4.470 0.004 0.000 0.273 109 S C 1.401 176.037 174.600 0.060 0.000 1.339 109 S CA 0.420 58.654 58.200 0.057 0.000 1.028 109 S CB 1.627 64.897 63.200 0.118 0.000 0.906 109 S HN 0.901 nan 8.310 nan 0.000 0.528 110 K N 1.028 121.460 120.400 0.053 0.000 2.217 110 K HA 0.119 4.441 4.320 0.004 0.000 0.202 110 K C 0.802 177.407 176.600 0.009 0.000 1.051 110 K CA 0.814 57.112 56.287 0.020 0.000 0.952 110 K CB -0.442 32.059 32.500 0.001 0.000 0.736 110 K HN 0.688 nan 8.250 nan 0.000 0.453 111 A N 2.245 125.099 122.820 0.057 0.000 2.511 111 A HA 0.030 4.353 4.320 0.004 0.000 0.242 111 A C -0.403 177.194 177.584 0.022 0.000 1.069 111 A CA -0.161 51.888 52.037 0.020 0.000 0.763 111 A CB 0.119 19.121 19.000 0.004 0.000 1.001 111 A HN 0.447 nan 8.150 nan 0.000 0.498 112 K N 3.036 123.403 120.400 -0.054 0.000 2.253 112 K HA 0.461 4.784 4.320 0.004 0.000 0.277 112 K C -1.138 175.508 176.600 0.078 0.000 1.053 112 K CA -0.470 55.815 56.287 -0.003 0.000 0.892 112 K CB 0.798 33.259 32.500 -0.065 0.000 1.102 112 K HN 0.386 nan 8.250 nan 0.000 0.469 113 V N 5.708 125.684 119.914 0.103 0.000 2.455 113 V HA 0.198 4.320 4.120 0.004 0.000 0.273 113 V C -0.027 176.136 176.094 0.116 0.000 1.045 113 V CA -0.416 61.951 62.300 0.112 0.000 0.976 113 V CB -0.021 31.895 31.823 0.154 0.000 0.993 113 V HN 1.010 nan 8.190 nan 0.000 0.475 114 C N 4.719 124.107 119.300 0.146 0.000 3.291 114 C HA 0.739 5.201 4.460 0.004 0.000 0.316 114 C C -0.656 174.435 174.990 0.168 0.000 1.391 114 C CA -1.232 57.874 59.018 0.146 0.000 1.394 114 C CB 1.173 29.026 27.740 0.188 0.000 1.744 114 C HN 0.587 nan 8.230 nan 0.000 0.461 115 L N 1.399 122.700 121.223 0.129 0.000 2.312 115 L HA 0.383 4.725 4.340 0.004 0.000 0.281 115 L C 0.714 177.768 176.870 0.306 0.000 1.070 115 L CA -0.914 54.019 54.840 0.155 0.000 0.805 115 L CB 0.375 42.467 42.059 0.056 0.000 1.174 115 L HN 0.839 nan 8.230 nan 0.000 0.434 116 F N 2.673 122.726 119.950 0.171 0.000 2.161 116 F HA -0.176 4.353 4.527 0.003 0.000 0.300 116 F C 1.789 177.507 175.800 -0.138 0.000 1.089 116 F CA 0.917 59.069 58.000 0.254 0.000 1.282 116 F CB 0.311 39.475 39.000 0.274 0.000 1.010 116 F HN 0.756 nan 8.300 nan 0.000 0.485 117 G N -0.651 107.944 108.800 -0.341 0.000 2.708 117 G HA2 -0.219 3.744 3.960 0.004 0.000 0.210 117 G HA3 -0.219 3.744 3.960 0.004 0.000 0.210 117 G C 0.944 175.548 174.900 -0.494 0.000 1.141 117 G CA 0.555 45.086 45.100 -0.947 0.000 0.788 117 G HN 0.275 nan 8.290 nan 0.000 0.531 118 D N -0.175 120.062 120.400 -0.272 0.000 2.264 118 D HA -0.051 4.592 4.640 0.004 0.000 0.208 118 D C 1.476 177.501 176.300 -0.457 0.000 0.966 118 D CA 0.422 54.192 54.000 -0.383 0.000 0.864 118 D CB -0.040 40.420 40.800 -0.567 0.000 0.933 118 D HN 0.526 nan 8.370 nan 0.000 0.499 119 W N 1.286 122.504 121.300 -0.136 0.000 3.353 119 W HA 0.124 4.787 4.660 0.006 0.000 0.304 119 W C 0.860 177.409 176.519 0.050 0.000 1.273 119 W CA -0.709 56.634 57.345 -0.004 0.000 1.773 119 W CB -0.530 29.017 29.460 0.145 0.000 1.095 119 W HN -0.127 nan 8.180 nan 0.000 0.676 120 N N 0.845 119.568 118.700 0.039 0.000 2.453 120 N HA -0.064 4.679 4.740 0.004 0.000 0.253 120 N C 1.334 177.000 175.510 0.259 0.000 1.252 120 N CA 1.017 54.246 53.050 0.299 0.000 0.917 120 N CB 1.240 39.812 38.487 0.142 0.000 1.117 120 N HN -0.053 nan 8.380 nan 0.000 0.442 121 T N -1.312 113.455 114.554 0.355 0.000 3.057 121 T HA 0.080 4.432 4.350 0.004 0.000 0.254 121 T C 0.259 175.047 174.700 0.146 0.000 1.094 121 T CA -0.029 62.212 62.100 0.236 0.000 1.088 121 T CB -0.118 68.924 68.868 0.291 0.000 0.934 121 T HN 0.652 nan 8.240 nan 0.000 0.497 122 N N 2.252 121.031 118.700 0.132 0.000 2.741 122 N HA -0.139 4.604 4.740 0.004 0.000 0.250 122 N C -0.118 175.429 175.510 0.062 0.000 1.115 122 N CA 1.212 54.307 53.050 0.075 0.000 0.724 122 N CB -1.571 36.948 38.487 0.053 0.000 1.090 122 N HN 0.822 nan 8.380 nan 0.000 0.558 123 D N -0.585 119.860 120.400 0.075 0.000 2.328 123 D HA 0.212 4.854 4.640 0.004 0.000 0.226 123 D C 1.442 177.761 176.300 0.031 0.000 1.066 123 D CA 0.923 54.961 54.000 0.063 0.000 0.861 123 D CB -0.325 40.535 40.800 0.100 0.000 0.912 123 D HN 0.509 nan 8.370 nan 0.000 0.521 124 G N -0.503 108.303 108.800 0.010 0.000 2.195 124 G HA2 -0.359 3.604 3.960 0.004 0.000 0.246 124 G HA3 -0.359 3.604 3.960 0.004 0.000 0.246 124 G C 1.202 176.080 174.900 -0.036 0.000 0.984 124 G CA 0.610 45.709 45.100 -0.003 0.000 0.633 124 G HN 0.379 nan 8.290 nan 0.000 0.525 125 T N -0.371 114.122 114.554 -0.101 0.000 2.737 125 T HA 0.276 4.629 4.350 0.004 0.000 0.265 125 T C 1.241 175.823 174.700 -0.197 0.000 1.038 125 T CA 1.967 63.964 62.100 -0.172 0.000 1.144 125 T CB -0.140 68.541 68.868 -0.312 0.000 0.866 125 T HN 1.530 nan 8.240 nan 0.000 0.434 126 V N -1.489 118.252 119.914 -0.288 0.000 3.078 126 V HA 0.602 4.724 4.120 0.004 0.000 0.311 126 V C -1.136 174.967 176.094 0.015 0.000 1.138 126 V CA -1.483 60.720 62.300 -0.162 0.000 1.007 126 V CB 2.120 33.639 31.823 -0.507 0.000 1.045 126 V HN -0.131 nan 8.190 nan 0.000 0.432 127 Q N 0.716 120.618 119.800 0.171 0.000 2.299 127 Q HA 0.384 4.727 4.340 0.004 0.000 0.246 127 Q C 1.110 177.269 176.000 0.264 0.000 0.935 127 Q CA 0.282 56.203 55.803 0.197 0.000 0.887 127 Q CB 1.741 30.626 28.738 0.245 0.000 1.223 127 Q HN 0.976 nan 8.270 nan 0.000 0.439 128 T N 1.094 115.771 114.554 0.204 0.000 2.777 128 T HA 0.005 4.357 4.350 0.004 0.000 0.266 128 T C 0.981 175.779 174.700 0.163 0.000 1.040 128 T CA 0.630 62.830 62.100 0.165 0.000 1.141 128 T CB 0.157 69.046 68.868 0.036 0.000 0.868 128 T HN 0.339 nan 8.240 nan 0.000 0.444 129 I N 2.082 122.743 120.570 0.153 0.000 2.416 129 I HA 0.238 4.410 4.170 0.004 0.000 0.288 129 I C 0.163 176.388 176.117 0.180 0.000 1.051 129 I CA -0.792 60.594 61.300 0.144 0.000 1.375 129 I CB 0.573 38.639 38.000 0.109 0.000 1.407 129 I HN 0.179 nan 8.210 nan 0.000 0.516 130 I N 6.719 127.398 120.570 0.183 0.000 2.260 130 I HA 0.101 4.273 4.170 0.004 0.000 0.297 130 I C 0.762 176.942 176.117 0.105 0.000 1.143 130 I CA -0.253 61.134 61.300 0.144 0.000 1.271 130 I CB -0.078 38.024 38.000 0.170 0.000 1.461 130 I HN 0.503 nan 8.210 nan 0.000 0.530 131 E N 4.156 124.420 120.200 0.106 0.000 2.373 131 E HA -0.016 4.336 4.350 0.004 0.000 0.267 131 E C -0.140 176.488 176.600 0.046 0.000 1.032 131 E CA -0.434 56.018 56.400 0.088 0.000 0.889 131 E CB 0.720 30.480 29.700 0.100 0.000 0.984 131 E HN 0.354 nan 8.360 nan 0.000 0.425 132 D N 4.054 124.491 120.400 0.063 0.000 2.451 132 D HA -0.042 4.601 4.640 0.004 0.000 0.254 132 D C -1.483 174.833 176.300 0.028 0.000 1.204 132 D CA -1.349 52.684 54.000 0.056 0.000 0.896 132 D CB 0.779 41.653 40.800 0.123 0.000 1.136 132 D HN 0.194 nan 8.370 nan 0.000 0.499 133 P HA -0.007 nan 4.420 nan 0.000 0.255 133 P C 1.658 178.913 177.300 -0.074 0.000 1.248 133 P CA -0.208 62.736 63.100 -0.260 0.000 0.807 133 P CB -0.040 31.110 31.700 -0.916 0.000 1.150 134 W N 1.185 122.406 121.300 -0.130 0.000 2.290 134 W HA -0.258 4.404 4.660 0.004 0.000 0.323 134 W C 0.709 177.149 176.519 -0.132 0.000 1.260 134 W CA 1.371 58.657 57.345 -0.098 0.000 1.266 134 W CB -0.812 28.521 29.460 -0.213 0.000 1.149 134 W HN -0.016 nan 8.180 nan 0.000 0.482 135 Y N -0.014 120.357 120.300 0.118 0.000 2.471 135 Y HA 0.167 4.719 4.550 0.004 0.000 0.286 135 Y C 1.679 177.578 175.900 -0.002 0.000 1.188 135 Y CA 0.234 58.343 58.100 0.015 0.000 1.286 135 Y CB -0.268 38.267 38.460 0.125 0.000 1.072 135 Y HN -0.149 nan 8.280 nan 0.000 0.517 136 G N -0.275 108.593 108.800 0.114 0.000 2.945 136 G HA2 0.356 4.318 3.960 0.004 0.000 0.156 136 G HA3 0.356 4.318 3.960 0.004 0.000 0.156 136 G C -0.897 174.054 174.900 0.085 0.000 1.375 136 G CA -0.074 45.083 45.100 0.095 0.000 1.039 136 G HN 0.204 nan 8.290 nan 0.000 0.586 137 D N -2.520 117.951 120.400 0.118 0.000 2.837 137 D HA 0.262 4.904 4.640 0.004 0.000 0.294 137 D C 1.046 177.475 176.300 0.216 0.000 1.158 137 D CA -0.850 53.218 54.000 0.114 0.000 1.073 137 D CB 0.501 41.327 40.800 0.044 0.000 1.419 137 D HN 0.214 nan 8.370 nan 0.000 0.584 138 I N 0.051 120.672 120.570 0.084 0.000 2.399 138 I HA -0.264 3.909 4.170 0.004 0.000 0.254 138 I C 1.982 178.195 176.117 0.161 0.000 1.146 138 I CA 1.782 63.125 61.300 0.071 0.000 1.412 138 I CB -0.412 37.555 38.000 -0.055 0.000 1.076 138 I HN 0.321 nan 8.210 nan 0.000 0.432 139 Q N -0.352 119.520 119.800 0.120 0.000 2.119 139 Q HA -0.190 4.153 4.340 0.004 0.000 0.201 139 Q C 1.667 177.760 176.000 0.155 0.000 0.972 139 Q CA 1.571 57.439 55.803 0.109 0.000 0.847 139 Q CB -0.295 28.477 28.738 0.056 0.000 0.903 139 Q HN 0.591 nan 8.270 nan 0.000 0.433 140 D N 0.122 120.616 120.400 0.157 0.000 2.178 140 D HA -0.106 4.536 4.640 0.004 0.000 0.202 140 D C 1.631 177.987 176.300 0.094 0.000 0.974 140 D CA 0.926 54.996 54.000 0.115 0.000 0.841 140 D CB -0.108 40.714 40.800 0.037 0.000 0.953 140 D HN 0.179 nan 8.370 nan 0.000 0.478 141 F N 1.168 121.148 119.950 0.051 0.000 2.163 141 F HA -0.087 4.444 4.527 0.006 0.000 0.297 141 F C 2.510 178.349 175.800 0.066 0.000 1.094 141 F CA 0.784 58.804 58.000 0.032 0.000 1.290 141 F CB -0.179 38.803 39.000 -0.030 0.000 1.017 141 F HN -0.142 nan 8.300 nan 0.000 0.483 142 E N -0.363 119.992 120.200 0.259 0.000 2.077 142 E HA -0.278 4.075 4.350 0.004 0.000 0.193 142 E C 2.080 178.806 176.600 0.211 0.000 0.989 142 E CA 1.401 57.918 56.400 0.195 0.000 0.800 142 E CB -0.722 29.070 29.700 0.154 0.000 0.746 142 E HN 0.457 nan 8.360 nan 0.000 0.452 143 Y N 1.049 121.390 120.300 0.069 0.000 2.200 143 Y HA -0.127 4.425 4.550 0.003 0.000 0.290 143 Y C 1.770 177.668 175.900 -0.003 0.000 1.137 143 Y CA 1.877 59.991 58.100 0.023 0.000 1.163 143 Y CB -0.419 38.041 38.460 -0.000 0.000 0.988 143 Y HN 0.103 nan 8.280 nan 0.000 0.518 144 N N -0.075 118.597 118.700 -0.046 0.000 2.104 144 N HA -0.241 4.501 4.740 0.004 0.000 0.190 144 N C 1.833 177.233 175.510 -0.183 0.000 1.024 144 N CA 1.640 54.597 53.050 -0.156 0.000 0.853 144 N CB -1.031 37.403 38.487 -0.090 0.000 1.008 144 N HN 0.485 nan 8.380 nan 0.000 0.424 145 F N 2.018 121.843 119.950 -0.208 0.000 2.095 145 F HA -0.192 4.337 4.527 0.004 0.000 0.298 145 F C 2.385 177.995 175.800 -0.317 0.000 1.104 145 F CA 1.573 59.414 58.000 -0.266 0.000 1.232 145 F CB -0.071 38.733 39.000 -0.326 0.000 0.987 145 F HN -0.049 nan 8.300 nan 0.000 0.475 146 K N 0.060 120.434 120.400 -0.043 0.000 2.026 146 K HA -0.245 4.077 4.320 0.004 0.000 0.208 146 K C 2.084 178.421 176.600 -0.438 0.000 1.048 146 K CA 1.950 58.146 56.287 -0.152 0.000 0.929 146 K CB -0.275 32.170 32.500 -0.092 0.000 0.713 146 K HN 0.432 nan 8.250 nan 0.000 0.439 147 Q N 0.373 119.767 119.800 -0.676 0.000 2.020 147 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 147 Q C 2.257 177.658 176.000 -0.999 0.000 0.982 147 Q CA 1.934 57.166 55.803 -0.950 0.000 0.838 147 Q CB -0.171 28.085 28.738 -0.804 0.000 0.899 147 Q HN 0.385 nan 8.270 nan 0.000 0.423 148 I N 0.320 120.524 120.570 -0.610 0.000 2.226 148 I HA -0.276 3.896 4.170 0.004 0.000 0.245 148 I C 2.247 178.098 176.117 -0.442 0.000 1.100 148 I CA 1.174 62.208 61.300 -0.443 0.000 1.374 148 I CB -0.358 37.468 38.000 -0.290 0.000 1.057 148 I HN 0.234 nan 8.210 nan 0.000 0.413 149 T N -0.207 114.041 114.554 -0.510 0.000 2.746 149 T HA -0.254 4.098 4.350 0.004 0.000 0.267 149 T C 1.772 176.323 174.700 -0.249 0.000 1.039 149 T CA 1.532 63.402 62.100 -0.383 0.000 1.142 149 T CB -0.450 68.188 68.868 -0.383 0.000 0.866 149 T HN 0.330 nan 8.240 nan 0.000 0.444 150 Y N 0.893 120.930 120.300 -0.438 0.000 2.097 150 Y HA -0.149 4.403 4.550 0.004 0.000 0.282 150 Y C 1.917 177.680 175.900 -0.228 0.000 1.152 150 Y CA 1.435 59.322 58.100 -0.356 0.000 1.136 150 Y CB -0.537 37.620 38.460 -0.504 0.000 0.975 150 Y HN 0.280 nan 8.280 nan 0.000 0.498 151 F N -1.333 118.518 119.950 -0.166 0.000 2.234 151 F HA -0.218 4.312 4.527 0.005 0.000 0.299 151 F C 2.516 178.198 175.800 -0.197 0.000 1.087 151 F CA 0.673 58.463 58.000 -0.350 0.000 1.340 151 F CB -0.447 37.875 39.000 -1.131 0.000 1.031 151 F HN -0.043 nan 8.300 nan 0.000 0.500 152 S N 0.476 116.211 115.700 0.057 0.000 2.356 152 S HA -0.185 4.288 4.470 0.004 0.000 0.223 152 S C 1.844 176.534 174.600 0.150 0.000 1.032 152 S CA 1.261 59.666 58.200 0.342 0.000 1.005 152 S CB -0.250 63.072 63.200 0.204 0.000 0.867 152 S HN 0.328 nan 8.310 nan 0.000 0.449 153 K N 0.851 121.240 120.400 -0.019 0.000 2.057 153 K HA -0.063 4.260 4.320 0.004 0.000 0.207 153 K C 2.446 179.041 176.600 -0.008 0.000 1.049 153 K CA 1.004 57.256 56.287 -0.059 0.000 0.931 153 K CB -0.140 32.272 32.500 -0.147 0.000 0.714 153 K HN 0.242 nan 8.250 nan 0.000 0.440 154 Q N 0.166 119.962 119.800 -0.006 0.000 2.084 154 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 154 Q C 2.022 178.117 176.000 0.160 0.000 0.978 154 Q CA 1.412 57.271 55.803 0.094 0.000 0.844 154 Q CB -0.379 28.484 28.738 0.208 0.000 0.898 154 Q HN 0.349 nan 8.270 nan 0.000 0.426 155 F N 1.187 121.080 119.950 -0.094 0.000 2.102 155 F HA -0.206 4.323 4.527 0.003 0.000 0.298 155 F C 2.062 177.801 175.800 -0.101 0.000 1.105 155 F CA 1.111 58.853 58.000 -0.430 0.000 1.239 155 F CB -0.125 38.584 39.000 -0.485 0.000 0.991 155 F HN -0.028 nan 8.300 nan 0.000 0.474 156 L N 0.462 121.891 121.223 0.343 0.000 2.083 156 L HA -0.240 4.103 4.340 0.004 0.000 0.209 156 L C 2.445 179.366 176.870 0.084 0.000 1.083 156 L CA 1.976 56.962 54.840 0.243 0.000 0.752 156 L CB -0.780 41.353 42.059 0.124 0.000 0.899 156 L HN 0.182 nan 8.230 nan 0.000 0.433 157 K N -0.037 120.395 120.400 0.054 0.000 2.155 157 K HA -0.108 4.215 4.320 0.004 0.000 0.203 157 K C 2.024 178.642 176.600 0.031 0.000 1.052 157 K CA 0.999 57.306 56.287 0.033 0.000 0.948 157 K CB 0.218 32.734 32.500 0.026 0.000 0.728 157 K HN 0.048 nan 8.250 nan 0.000 0.448 158 K N 0.067 120.489 120.400 0.036 0.000 2.284 158 K HA 0.047 4.369 4.320 0.004 0.000 0.198 158 K C 1.368 177.968 176.600 -0.000 0.000 1.048 158 K CA 0.619 56.945 56.287 0.066 0.000 0.987 158 K CB 0.522 33.160 32.500 0.229 0.000 0.800 158 K HN 0.194 nan 8.250 nan 0.000 0.486 159 E N 0.533 120.626 120.200 -0.177 0.000 2.415 159 E HA 0.159 4.511 4.350 0.004 0.000 0.197 159 E C 1.093 177.626 176.600 -0.112 0.000 1.007 159 E CA 0.094 56.354 56.400 -0.233 0.000 0.890 159 E CB 0.451 29.652 29.700 -0.832 0.000 0.891 159 E HN 0.176 nan 8.360 nan 0.000 0.496 160 L N 0.000 121.179 121.223 -0.073 0.000 2.949 160 L HA 0.000 4.343 4.340 0.004 0.000 0.249 160 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 160 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502