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 2eb1_1_C DATA FIRST_RESID 2 DATA SEQUENCE NHLISGFENF EKKINYRFKN KAYLLQAFTH ASYHYNTITD CYQRLEFLGD DATA SEQUENCE AILDYLITKH LYEDPRQHSP GVLTDLRSAL VNNTIFASLA VKYDYHKYFK DATA SEQUENCE AVSPELFHVI DDFVQFQLEK XXXXXXXXXX XXXXXXXXXX EDIEVPKAMG DATA SEQUENCE DIFESLAGAI YMDSGMSLET VWQVYYPMMR PLIEKFSAN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.446 175.510 -0.106 0.000 1.280 2 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 2 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 H N 1.673 120.697 119.070 -0.077 0.000 2.400 3 H HA -0.087 4.469 4.556 -0.000 0.000 0.295 3 H C 2.093 177.346 175.328 -0.125 0.000 1.118 3 H CA 1.883 57.878 56.048 -0.089 0.000 1.256 3 H CB -0.399 29.320 29.762 -0.072 0.000 1.365 3 H HN 0.184 nan 8.280 nan 0.000 0.502 4 L N 0.528 121.438 121.223 -0.522 0.000 2.156 4 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 4 L C 1.895 178.449 176.870 -0.526 0.000 1.095 4 L CA 0.973 55.575 54.840 -0.396 0.000 0.770 4 L CB -0.128 41.706 42.059 -0.375 0.000 0.914 4 L HN 0.489 nan 8.230 nan 0.000 0.439 5 I N -4.755 115.457 120.570 -0.596 0.000 3.941 5 I HA 0.178 4.348 4.170 -0.000 0.000 0.335 5 I C 0.985 176.659 176.117 -0.738 0.000 1.402 5 I CA -0.309 60.382 61.300 -1.015 0.000 1.112 5 I CB 0.270 37.943 38.000 -0.545 0.000 1.043 5 I HN -0.087 nan 8.210 nan 0.000 0.395 6 S N 2.008 117.448 115.700 -0.434 0.000 2.546 6 S HA 0.370 4.840 4.470 -0.000 0.000 0.290 6 S C 1.480 176.026 174.600 -0.090 0.000 1.262 6 S CA 0.864 58.950 58.200 -0.189 0.000 1.083 6 S CB -0.170 62.965 63.200 -0.109 0.000 0.859 6 S HN 1.068 nan 8.310 nan 0.000 0.495 7 G N 4.562 113.381 108.800 0.032 0.000 2.176 7 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 7 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 7 G C 0.689 175.817 174.900 0.379 0.000 0.979 7 G CA 0.400 45.610 45.100 0.183 0.000 0.641 7 G HN 0.724 nan 8.290 nan 0.000 0.530 8 F N 1.573 121.555 119.950 0.052 0.000 2.365 8 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 8 F C 2.776 178.563 175.800 -0.021 0.000 1.090 8 F CA 1.135 59.108 58.000 -0.045 0.000 1.408 8 F CB 0.115 39.078 39.000 -0.061 0.000 1.060 8 F HN 0.477 nan 8.300 nan 0.000 0.534 9 E N 1.168 121.489 120.200 0.202 0.000 2.153 9 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 9 E C 0.994 177.644 176.600 0.083 0.000 0.988 9 E CA 1.630 58.101 56.400 0.118 0.000 0.811 9 E CB -0.985 28.767 29.700 0.088 0.000 0.746 9 E HN 0.530 nan 8.360 nan 0.000 0.466 10 N N 0.111 118.884 118.700 0.121 0.000 2.188 10 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 10 N C 1.698 177.234 175.510 0.042 0.000 1.018 10 N CA 1.094 54.216 53.050 0.119 0.000 0.858 10 N CB -0.371 38.252 38.487 0.225 0.000 0.989 10 N HN 0.129 nan 8.380 nan 0.000 0.426 11 F N 2.131 121.874 119.950 -0.345 0.000 2.134 11 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 11 F C 2.100 177.763 175.800 -0.228 0.000 1.097 11 F CA 1.344 58.999 58.000 -0.575 0.000 1.264 11 F CB 0.072 38.264 39.000 -1.348 0.000 1.001 11 F HN 0.031 nan 8.300 nan 0.000 0.479 12 E N 0.028 120.131 120.200 -0.161 0.000 2.160 12 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 12 E C 2.149 178.663 176.600 -0.143 0.000 0.991 12 E CA 1.093 57.428 56.400 -0.108 0.000 0.810 12 E CB -0.150 29.583 29.700 0.056 0.000 0.742 12 E HN 0.387 nan 8.360 nan 0.000 0.466 13 K N 0.923 121.263 120.400 -0.101 0.000 2.031 13 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 13 K C 2.136 178.682 176.600 -0.090 0.000 1.049 13 K CA 0.948 57.194 56.287 -0.068 0.000 0.939 13 K CB 0.000 32.489 32.500 -0.019 0.000 0.717 13 K HN -0.150 nan 8.250 nan 0.000 0.438 14 K N 1.572 121.900 120.400 -0.120 0.000 2.113 14 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 14 K C 1.809 178.343 176.600 -0.111 0.000 1.047 14 K CA 1.664 57.902 56.287 -0.082 0.000 0.928 14 K CB -0.143 32.339 32.500 -0.030 0.000 0.716 14 K HN 0.361 nan 8.250 nan 0.000 0.446 15 I N -3.833 116.552 120.570 -0.309 0.000 3.968 15 I HA 0.256 4.426 4.170 -0.000 0.000 0.328 15 I C -0.035 175.991 176.117 -0.152 0.000 1.290 15 I CA -0.069 61.066 61.300 -0.274 0.000 1.163 15 I CB -0.043 37.655 38.000 -0.503 0.000 1.024 15 I HN 0.091 nan 8.210 nan 0.000 0.413 16 N N 1.402 120.036 118.700 -0.109 0.000 2.780 16 N HA -0.294 4.446 4.740 -0.000 0.000 0.247 16 N C -1.039 174.486 175.510 0.024 0.000 1.076 16 N CA 0.767 53.790 53.050 -0.046 0.000 0.688 16 N CB -1.490 36.975 38.487 -0.037 0.000 0.957 16 N HN 0.784 nan 8.380 nan 0.000 0.551 17 Y N -0.082 120.140 120.300 -0.131 0.000 2.399 17 Y HA 0.444 4.994 4.550 -0.000 0.000 0.327 17 Y C -0.650 175.206 175.900 -0.073 0.000 1.111 17 Y CA -1.069 56.954 58.100 -0.130 0.000 1.047 17 Y CB 1.014 39.365 38.460 -0.183 0.000 1.259 17 Y HN 0.213 nan 8.280 nan 0.000 0.434 18 R N 6.365 126.437 120.500 -0.714 0.000 2.295 18 R HA 0.483 4.823 4.340 -0.000 0.000 0.324 18 R C -1.664 174.283 176.300 -0.589 0.000 0.968 18 R CA -0.380 55.485 56.100 -0.392 0.000 0.837 18 R CB 0.488 30.647 30.300 -0.235 0.000 1.133 18 R HN 0.596 nan 8.270 nan 0.000 0.450 19 F N 3.892 123.723 119.950 -0.199 0.000 2.484 19 F HA 0.128 4.654 4.527 -0.000 0.000 0.360 19 F C 1.466 177.264 175.800 -0.005 0.000 1.101 19 F CA 0.247 58.249 58.000 0.003 0.000 1.251 19 F CB 1.268 40.393 39.000 0.209 0.000 1.132 19 F HN 0.579 nan 8.300 nan 0.000 0.570 20 K N 1.140 121.630 120.400 0.149 0.000 2.103 20 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 20 K C 0.358 177.080 176.600 0.203 0.000 1.052 20 K CA 0.973 57.340 56.287 0.133 0.000 0.945 20 K CB -0.049 32.516 32.500 0.108 0.000 0.722 20 K HN 0.356 nan 8.250 nan 0.000 0.443 21 N N 0.758 119.659 118.700 0.336 0.000 2.531 21 N HA 0.107 4.847 4.740 -0.000 0.000 0.268 21 N C -0.454 175.218 175.510 0.269 0.000 1.023 21 N CA -0.146 53.047 53.050 0.238 0.000 0.896 21 N CB 1.353 39.938 38.487 0.163 0.000 1.233 21 N HN -0.236 nan 8.380 nan 0.000 0.512 22 K N 1.794 122.292 120.400 0.163 0.000 2.442 22 K HA 0.062 4.381 4.320 -0.000 0.000 0.198 22 K C 1.635 178.232 176.600 -0.005 0.000 1.044 22 K CA 1.038 57.375 56.287 0.083 0.000 0.948 22 K CB 0.018 32.578 32.500 0.099 0.000 0.762 22 K HN 0.627 nan 8.250 nan 0.000 0.472 23 A N 0.005 122.788 122.820 -0.062 0.000 1.948 23 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 23 A C 1.773 179.298 177.584 -0.098 0.000 1.177 23 A CA 1.395 53.354 52.037 -0.130 0.000 0.636 23 A CB -0.740 18.103 19.000 -0.262 0.000 0.815 23 A HN 0.415 nan 8.150 nan 0.000 0.449 24 Y N -1.473 118.867 120.300 0.066 0.000 2.263 24 Y HA -0.090 4.459 4.550 -0.000 0.000 0.292 24 Y C 2.274 178.119 175.900 -0.092 0.000 1.130 24 Y CA 0.757 58.910 58.100 0.089 0.000 1.179 24 Y CB -0.161 38.476 38.460 0.296 0.000 0.998 24 Y HN 0.367 nan 8.280 nan 0.000 0.532 25 L N 0.037 121.053 121.223 -0.346 0.000 2.017 25 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 25 L C 2.187 179.058 176.870 0.002 0.000 1.073 25 L CA 1.446 55.969 54.840 -0.529 0.000 0.745 25 L CB -1.046 40.453 42.059 -0.932 0.000 0.894 25 L HN 0.266 nan 8.230 nan 0.000 0.432 26 L N -0.262 121.072 121.223 0.185 0.000 2.012 26 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 26 L C 2.583 179.605 176.870 0.252 0.000 1.073 26 L CA 2.325 57.380 54.840 0.359 0.000 0.748 26 L CB -0.983 41.207 42.059 0.219 0.000 0.891 26 L HN 0.602 nan 8.230 nan 0.000 0.431 27 Q N -0.746 119.159 119.800 0.175 0.000 2.084 27 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 27 Q C 2.108 178.240 176.000 0.219 0.000 0.978 27 Q CA 1.804 57.720 55.803 0.188 0.000 0.844 27 Q CB -0.254 28.595 28.738 0.186 0.000 0.898 27 Q HN 0.675 nan 8.270 nan 0.000 0.426 28 A N -0.383 122.520 122.820 0.139 0.000 2.019 28 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 28 A C 1.384 178.920 177.584 -0.079 0.000 1.164 28 A CA 1.034 53.071 52.037 0.001 0.000 0.644 28 A CB -0.515 18.375 19.000 -0.185 0.000 0.805 28 A HN 0.510 nan 8.150 nan 0.000 0.449 29 F N -0.507 119.531 119.950 0.147 0.000 2.695 29 F HA 0.133 4.660 4.527 -0.000 0.000 0.303 29 F C 0.420 176.355 175.800 0.225 0.000 1.091 29 F CA 0.114 58.221 58.000 0.179 0.000 1.300 29 F CB 0.562 39.555 39.000 -0.011 0.000 1.071 29 F HN -0.107 nan 8.300 nan 0.000 0.578 30 T N 0.770 115.562 114.554 0.396 0.000 2.762 30 T HA 0.066 4.416 4.350 -0.000 0.000 0.303 30 T C -0.189 174.663 174.700 0.255 0.000 0.977 30 T CA -0.229 62.021 62.100 0.250 0.000 0.961 30 T CB -0.021 68.975 68.868 0.214 0.000 0.944 30 T HN 0.153 nan 8.240 nan 0.000 0.481 31 H N 2.451 121.561 119.070 0.066 0.000 2.679 31 H HA 0.295 4.851 4.556 -0.000 0.000 0.369 31 H C 1.333 176.628 175.328 -0.055 0.000 1.178 31 H CA -0.086 55.949 56.048 -0.022 0.000 1.419 31 H CB 1.089 30.855 29.762 0.005 0.000 1.458 31 H HN 0.681 nan 8.280 nan 0.000 0.605 32 A N 2.716 125.110 122.820 -0.710 0.000 2.024 32 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 32 A C 2.337 179.874 177.584 -0.077 0.000 1.164 32 A CA 1.854 53.665 52.037 -0.376 0.000 0.643 32 A CB -0.715 18.015 19.000 -0.450 0.000 0.806 32 A HN 0.749 nan 8.150 nan 0.000 0.451 33 S N -2.487 113.304 115.700 0.152 0.000 2.561 33 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 33 S C 0.591 175.356 174.600 0.276 0.000 0.977 33 S CA 0.081 58.445 58.200 0.273 0.000 0.926 33 S CB -0.490 62.954 63.200 0.406 0.000 0.769 33 S HN 0.457 nan 8.310 nan 0.000 0.533 34 Y N 5.086 125.455 120.300 0.114 0.000 2.632 34 Y HA 0.199 4.749 4.550 -0.000 0.000 0.336 34 Y C 1.609 177.490 175.900 -0.031 0.000 1.237 34 Y CA -1.440 56.697 58.100 0.061 0.000 1.595 34 Y CB -0.500 38.013 38.460 0.088 0.000 1.508 34 Y HN 0.407 nan 8.280 nan 0.000 0.480 35 H N 1.515 120.379 119.070 -0.344 0.000 2.555 35 H HA -0.111 4.445 4.556 -0.000 0.000 0.269 35 H C 0.516 175.586 175.328 -0.430 0.000 0.988 35 H CA 0.867 56.710 56.048 -0.341 0.000 1.178 35 H CB -0.424 29.130 29.762 -0.348 0.000 1.373 35 H HN 0.662 nan 8.280 nan 0.000 0.588 36 Y N 1.830 121.590 120.300 -0.900 0.000 2.421 36 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 36 Y C 1.205 176.972 175.900 -0.221 0.000 1.136 36 Y CA 0.579 58.327 58.100 -0.588 0.000 1.255 36 Y CB -0.064 37.931 38.460 -0.775 0.000 0.991 36 Y HN 0.296 nan 8.280 nan 0.000 0.552 37 N N 0.812 119.519 118.700 0.012 0.000 2.415 37 N HA 0.043 4.782 4.740 -0.000 0.000 0.246 37 N C -0.165 175.392 175.510 0.079 0.000 1.078 37 N CA 0.033 53.167 53.050 0.141 0.000 0.942 37 N CB 0.387 39.045 38.487 0.285 0.000 1.140 37 N HN 0.084 nan 8.380 nan 0.000 0.501 38 T N 1.348 115.942 114.554 0.066 0.000 3.355 38 T HA 0.190 4.540 4.350 -0.000 0.000 0.276 38 T C 0.543 175.268 174.700 0.043 0.000 1.003 38 T CA -0.449 61.680 62.100 0.048 0.000 0.943 38 T CB -0.069 68.823 68.868 0.041 0.000 1.158 38 T HN 0.479 nan 8.240 nan 0.000 0.513 39 I N 1.356 121.952 120.570 0.044 0.000 4.338 39 I HA 0.337 4.507 4.170 -0.000 0.000 0.315 39 I C 0.530 176.661 176.117 0.023 0.000 1.262 39 I CA 0.630 61.946 61.300 0.027 0.000 1.298 39 I CB 1.108 39.117 38.000 0.015 0.000 1.257 39 I HN 0.457 nan 8.210 nan 0.000 0.444 40 T N -1.868 112.709 114.554 0.039 0.000 2.940 40 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 40 T C -0.103 174.631 174.700 0.057 0.000 1.045 40 T CA -0.750 61.376 62.100 0.044 0.000 1.018 40 T CB 1.542 70.442 68.868 0.053 0.000 1.151 40 T HN -0.044 nan 8.240 nan 0.000 0.529 41 D N -0.167 120.268 120.400 0.059 0.000 2.369 41 D HA 0.216 4.856 4.640 -0.000 0.000 0.241 41 D C 0.957 177.294 176.300 0.062 0.000 1.271 41 D CA -0.477 53.554 54.000 0.051 0.000 0.942 41 D CB 0.868 41.699 40.800 0.053 0.000 1.129 41 D HN 0.939 nan 8.370 nan 0.000 0.476 42 C N 0.600 119.909 119.300 0.015 0.000 2.560 42 C HA 0.268 4.728 4.460 -0.000 0.000 0.334 42 C C 1.962 176.967 174.990 0.025 0.000 1.404 42 C CA -0.574 58.428 59.018 -0.026 0.000 2.410 42 C CB -1.035 26.596 27.740 -0.182 0.000 2.268 42 C HN 0.681 nan 8.230 nan 0.000 0.673 43 Y N -0.667 119.685 120.300 0.086 0.000 2.616 43 Y HA 0.115 4.665 4.550 -0.000 0.000 0.296 43 Y C 2.189 178.140 175.900 0.086 0.000 1.154 43 Y CA 1.102 59.258 58.100 0.093 0.000 1.325 43 Y CB -1.385 37.140 38.460 0.109 0.000 1.007 43 Y HN 0.731 nan 8.280 nan 0.000 0.542 44 Q N 0.664 120.509 119.800 0.076 0.000 2.124 44 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 44 Q C 2.251 178.358 176.000 0.178 0.000 0.977 44 Q CA 1.529 57.417 55.803 0.142 0.000 0.850 44 Q CB -0.148 28.572 28.738 -0.030 0.000 0.901 44 Q HN 0.548 nan 8.270 nan 0.000 0.429 45 R N 0.190 120.767 120.500 0.128 0.000 2.092 45 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 45 R C 2.263 178.689 176.300 0.210 0.000 1.119 45 R CA 0.831 57.014 56.100 0.138 0.000 0.970 45 R CB -0.119 30.239 30.300 0.096 0.000 0.864 45 R HN 0.261 nan 8.270 nan 0.000 0.440 46 L N 0.338 121.680 121.223 0.199 0.000 2.093 46 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 46 L C 2.571 179.523 176.870 0.137 0.000 1.085 46 L CA 1.265 56.205 54.840 0.166 0.000 0.755 46 L CB -0.494 41.666 42.059 0.167 0.000 0.904 46 L HN 0.318 nan 8.230 nan 0.000 0.435 47 E N 0.533 120.853 120.200 0.201 0.000 2.085 47 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 47 E C 2.215 178.908 176.600 0.154 0.000 0.994 47 E CA 1.480 57.980 56.400 0.168 0.000 0.801 47 E CB -0.199 29.663 29.700 0.270 0.000 0.743 47 E HN 0.411 nan 8.360 nan 0.000 0.453 48 F N 0.898 120.881 119.950 0.055 0.000 2.091 48 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 48 F C 2.135 177.921 175.800 -0.023 0.000 1.103 48 F CA 1.458 59.471 58.000 0.022 0.000 1.228 48 F CB -0.176 38.837 39.000 0.023 0.000 0.984 48 F HN 0.155 nan 8.300 nan 0.000 0.477 49 L N 0.631 121.852 121.223 -0.004 0.000 2.044 49 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 49 L C 2.505 179.206 176.870 -0.281 0.000 1.075 49 L CA 2.137 56.858 54.840 -0.199 0.000 0.747 49 L CB -1.518 40.493 42.059 -0.079 0.000 0.903 49 L HN 0.196 nan 8.230 nan 0.000 0.435 50 G N -1.052 107.635 108.800 -0.189 0.000 2.422 50 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 50 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 50 G C 1.378 176.160 174.900 -0.196 0.000 1.146 50 G CA 0.842 45.803 45.100 -0.232 0.000 0.769 50 G HN 0.487 nan 8.290 nan 0.000 0.547 51 D N 1.460 121.789 120.400 -0.118 0.000 2.106 51 D HA -0.108 4.532 4.640 -0.000 0.000 0.191 51 D C 2.716 178.963 176.300 -0.088 0.000 0.997 51 D CA 1.669 55.648 54.000 -0.034 0.000 0.834 51 D CB -0.551 40.232 40.800 -0.029 0.000 0.956 51 D HN 0.239 nan 8.370 nan 0.000 0.448 52 A N 0.340 123.036 122.820 -0.207 0.000 1.930 52 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 52 A C 2.698 180.183 177.584 -0.165 0.000 1.175 52 A CA 1.110 53.027 52.037 -0.200 0.000 0.627 52 A CB -0.739 18.082 19.000 -0.299 0.000 0.815 52 A HN 0.388 nan 8.150 nan 0.000 0.443 53 I N -0.227 120.199 120.570 -0.240 0.000 2.151 53 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 53 I C 2.388 178.420 176.117 -0.141 0.000 1.080 53 I CA 1.400 62.564 61.300 -0.226 0.000 1.339 53 I CB -0.327 37.456 38.000 -0.361 0.000 1.039 53 I HN 0.308 nan 8.210 nan 0.000 0.409 54 L N -0.186 120.949 121.223 -0.147 0.000 2.093 54 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 54 L C 2.268 179.137 176.870 -0.002 0.000 1.085 54 L CA 1.122 55.914 54.840 -0.080 0.000 0.755 54 L CB -0.663 41.375 42.059 -0.035 0.000 0.904 54 L HN 0.272 nan 8.230 nan 0.000 0.435 55 D N -0.468 119.951 120.400 0.033 0.000 2.117 55 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 55 D C 1.991 178.283 176.300 -0.013 0.000 0.987 55 D CA 1.228 55.247 54.000 0.031 0.000 0.829 55 D CB -0.023 40.788 40.800 0.019 0.000 0.961 55 D HN 0.348 nan 8.370 nan 0.000 0.460 56 Y N 0.805 121.014 120.300 -0.153 0.000 2.114 56 Y HA -0.170 4.379 4.550 -0.000 0.000 0.284 56 Y C 2.264 178.007 175.900 -0.262 0.000 1.143 56 Y CA 1.497 59.486 58.100 -0.186 0.000 1.135 56 Y CB -0.269 38.073 38.460 -0.198 0.000 0.980 56 Y HN -0.064 nan 8.280 nan 0.000 0.499 57 L N -0.238 120.660 121.223 -0.542 0.000 2.093 57 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 57 L C 2.350 178.669 176.870 -0.919 0.000 1.085 57 L CA 1.262 55.496 54.840 -1.010 0.000 0.755 57 L CB -0.433 40.915 42.059 -1.185 0.000 0.904 57 L HN 0.325 nan 8.230 nan 0.000 0.435 58 I N -0.880 119.407 120.570 -0.472 0.000 2.286 58 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 58 I C 2.515 178.606 176.117 -0.044 0.000 1.104 58 I CA 1.210 62.445 61.300 -0.108 0.000 1.397 58 I CB -0.413 37.658 38.000 0.118 0.000 1.072 58 I HN 0.185 nan 8.210 nan 0.000 0.417 59 T N 0.646 115.133 114.554 -0.112 0.000 2.684 59 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 59 T C 1.957 176.601 174.700 -0.092 0.000 1.036 59 T CA 1.692 63.753 62.100 -0.065 0.000 1.148 59 T CB -0.192 68.629 68.868 -0.078 0.000 0.863 59 T HN 0.283 nan 8.240 nan 0.000 0.436 60 K N -0.209 120.008 120.400 -0.305 0.000 2.026 60 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 60 K C 2.258 178.793 176.600 -0.109 0.000 1.048 60 K CA 1.830 57.929 56.287 -0.313 0.000 0.929 60 K CB -0.258 31.835 32.500 -0.679 0.000 0.713 60 K HN 0.421 nan 8.250 nan 0.000 0.439 61 H N 0.500 119.459 119.070 -0.184 0.000 2.319 61 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 61 H C 1.899 177.285 175.328 0.095 0.000 1.097 61 H CA 2.196 58.243 56.048 -0.002 0.000 1.285 61 H CB -0.119 29.730 29.762 0.145 0.000 1.368 61 H HN 0.163 nan 8.280 nan 0.000 0.495 62 L N -1.061 120.246 121.223 0.141 0.000 2.093 62 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 62 L C 2.163 179.123 176.870 0.150 0.000 1.085 62 L CA 1.363 56.309 54.840 0.177 0.000 0.755 62 L CB -0.478 41.694 42.059 0.188 0.000 0.904 62 L HN 0.377 nan 8.230 nan 0.000 0.435 63 Y N 0.903 121.198 120.300 -0.009 0.000 2.263 63 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 63 Y C 2.290 178.153 175.900 -0.061 0.000 1.130 63 Y CA 1.455 59.544 58.100 -0.019 0.000 1.179 63 Y CB 0.097 38.534 38.460 -0.039 0.000 0.998 63 Y HN 0.164 nan 8.280 nan 0.000 0.532 64 E N 0.175 120.417 120.200 0.070 0.000 2.481 64 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 64 E C 0.181 176.689 176.600 -0.153 0.000 1.047 64 E CA 0.069 56.451 56.400 -0.030 0.000 0.867 64 E CB -0.060 29.627 29.700 -0.022 0.000 0.858 64 E HN 0.400 nan 8.360 nan 0.000 0.513 65 D N 1.463 121.746 120.400 -0.195 0.000 2.458 65 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 65 D C -1.458 174.699 176.300 -0.237 0.000 1.146 65 D CA -1.474 52.395 54.000 -0.218 0.000 0.877 65 D CB 1.225 41.929 40.800 -0.160 0.000 1.176 65 D HN -0.055 nan 8.370 nan 0.000 0.461 66 P HA -0.110 nan 4.420 nan 0.000 0.223 66 P C 0.923 178.106 177.300 -0.195 0.000 1.144 66 P CA 0.731 63.738 63.100 -0.156 0.000 0.783 66 P CB 0.168 31.811 31.700 -0.095 0.000 0.771 67 R N -0.506 119.824 120.500 -0.283 0.000 2.328 67 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 67 R C 0.393 176.488 176.300 -0.342 0.000 1.056 67 R CA 0.244 56.157 56.100 -0.311 0.000 1.016 67 R CB -0.537 29.535 30.300 -0.379 0.000 0.872 67 R HN 0.103 nan 8.270 nan 0.000 0.471 68 Q N 1.193 120.774 119.800 -0.365 0.000 2.443 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.337 68 Q C -0.894 174.990 176.000 -0.193 0.000 1.401 68 Q CA 0.845 56.486 55.803 -0.270 0.000 0.943 68 Q CB -1.747 26.882 28.738 -0.181 0.000 1.177 68 Q HN 0.501 nan 8.270 nan 0.000 0.394 69 H N -0.236 118.784 119.070 -0.083 0.000 3.038 69 H HA 0.071 4.627 4.556 -0.000 0.000 0.338 69 H C 1.248 176.544 175.328 -0.054 0.000 1.041 69 H CA 0.962 56.981 56.048 -0.048 0.000 1.394 69 H CB 0.485 30.232 29.762 -0.025 0.000 1.357 69 H HN 0.526 nan 8.280 nan 0.000 0.600 70 S N 3.016 118.779 115.700 0.104 0.000 2.589 70 S HA 0.041 4.511 4.470 -0.000 0.000 0.265 70 S C -1.599 173.030 174.600 0.048 0.000 1.342 70 S CA -1.144 57.084 58.200 0.047 0.000 1.005 70 S CB 1.107 64.327 63.200 0.033 0.000 0.909 70 S HN 0.326 nan 8.310 nan 0.000 0.555 71 P HA -0.002 nan 4.420 nan 0.000 0.215 71 P C 1.771 179.084 177.300 0.022 0.000 1.153 71 P CA 1.730 64.851 63.100 0.035 0.000 0.853 71 P CB -0.576 31.142 31.700 0.029 0.000 0.788 72 G N -0.379 108.429 108.800 0.013 0.000 2.440 72 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 72 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 72 G C 1.643 176.536 174.900 -0.012 0.000 1.154 72 G CA 0.825 45.925 45.100 0.000 0.000 0.767 72 G HN 0.174 nan 8.290 nan 0.000 0.552 73 V N 0.798 120.708 119.914 -0.008 0.000 2.379 73 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 73 V C 2.913 178.957 176.094 -0.083 0.000 1.044 73 V CA 1.247 63.519 62.300 -0.046 0.000 1.036 73 V CB -0.381 31.424 31.823 -0.029 0.000 0.664 73 V HN 0.339 nan 8.190 nan 0.000 0.453 74 L N -0.271 120.937 121.223 -0.026 0.000 2.013 74 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 74 L C 2.635 179.500 176.870 -0.007 0.000 1.073 74 L CA 2.150 56.987 54.840 -0.004 0.000 0.753 74 L CB -0.985 41.113 42.059 0.065 0.000 0.890 74 L HN 0.345 nan 8.230 nan 0.000 0.432 75 T N -1.124 113.426 114.554 -0.006 0.000 2.777 75 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 75 T C 1.459 176.139 174.700 -0.034 0.000 1.040 75 T CA 1.455 63.548 62.100 -0.011 0.000 1.141 75 T CB -0.197 68.666 68.868 -0.009 0.000 0.868 75 T HN 0.309 nan 8.240 nan 0.000 0.444 76 D N 0.982 121.351 120.400 -0.051 0.000 2.117 76 D HA 0.027 4.667 4.640 -0.000 0.000 0.198 76 D C 2.157 178.400 176.300 -0.094 0.000 0.982 76 D CA 0.662 54.616 54.000 -0.077 0.000 0.828 76 D CB -0.346 40.404 40.800 -0.082 0.000 0.967 76 D HN 0.305 nan 8.370 nan 0.000 0.464 77 L N 0.302 121.477 121.223 -0.081 0.000 2.046 77 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 77 L C 2.622 179.499 176.870 0.012 0.000 1.077 77 L CA 0.946 55.760 54.840 -0.044 0.000 0.747 77 L CB -0.276 41.749 42.059 -0.057 0.000 0.896 77 L HN -0.037 nan 8.230 nan 0.000 0.432 78 R N -0.083 120.424 120.500 0.011 0.000 2.073 78 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 78 R C 2.404 178.701 176.300 -0.005 0.000 1.134 78 R CA 1.863 57.982 56.100 0.030 0.000 0.952 78 R CB -0.136 30.179 30.300 0.024 0.000 0.850 78 R HN 0.194 nan 8.270 nan 0.000 0.433 79 S N 0.256 115.931 115.700 -0.042 0.000 2.383 79 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 79 S C 1.914 176.454 174.600 -0.101 0.000 1.030 79 S CA 1.189 59.344 58.200 -0.074 0.000 1.002 79 S CB -0.178 62.974 63.200 -0.080 0.000 0.829 79 S HN 0.586 nan 8.310 nan 0.000 0.467 80 A N 0.561 123.306 122.820 -0.125 0.000 2.014 80 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 80 A C 1.921 179.504 177.584 -0.001 0.000 1.163 80 A CA 0.841 52.755 52.037 -0.205 0.000 0.652 80 A CB -0.328 18.353 19.000 -0.532 0.000 0.808 80 A HN 0.467 nan 8.150 nan 0.000 0.449 81 L N -1.135 120.145 121.223 0.095 0.000 2.515 81 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 81 L C -0.191 176.736 176.870 0.095 0.000 1.079 81 L CA 0.123 55.094 54.840 0.219 0.000 0.857 81 L CB 0.731 42.968 42.059 0.296 0.000 1.050 81 L HN 0.062 nan 8.230 nan 0.000 0.476 82 V N 1.887 121.755 119.914 -0.076 0.000 2.266 82 V HA 0.316 4.436 4.120 -0.000 0.000 0.266 82 V C -1.035 174.790 176.094 -0.449 0.000 1.036 82 V CA -0.547 61.568 62.300 -0.309 0.000 0.828 82 V CB 0.259 32.043 31.823 -0.065 0.000 1.081 82 V HN 0.510 nan 8.190 nan 0.000 0.449 83 N N 0.745 119.039 118.700 -0.677 0.000 2.591 83 N HA 0.254 4.994 4.740 -0.000 0.000 0.263 83 N C 0.563 175.751 175.510 -0.536 0.000 1.308 83 N CA -0.896 51.877 53.050 -0.463 0.000 0.837 83 N CB 0.915 39.262 38.487 -0.233 0.000 1.548 83 N HN -0.028 nan 8.380 nan 0.000 0.493 84 N N 0.003 118.525 118.700 -0.297 0.000 2.223 84 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 84 N C 0.465 175.902 175.510 -0.121 0.000 1.016 84 N CA 1.817 54.769 53.050 -0.163 0.000 0.863 84 N CB -0.068 38.364 38.487 -0.092 0.000 0.983 84 N HN 0.694 nan 8.380 nan 0.000 0.429 85 T N 1.779 116.260 114.554 -0.121 0.000 2.737 85 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 85 T C 2.005 176.711 174.700 0.011 0.000 1.038 85 T CA 0.488 62.551 62.100 -0.060 0.000 1.144 85 T CB 0.056 68.903 68.868 -0.035 0.000 0.866 85 T HN 0.153 nan 8.240 nan 0.000 0.434 86 I N 0.733 121.299 120.570 -0.005 0.000 2.208 86 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 86 I C 2.169 178.323 176.117 0.062 0.000 1.097 86 I CA 1.488 62.823 61.300 0.059 0.000 1.363 86 I CB -1.167 36.890 38.000 0.094 0.000 1.051 86 I HN 0.331 nan 8.210 nan 0.000 0.413 87 F N 0.985 120.827 119.950 -0.181 0.000 2.134 87 F HA -0.244 4.283 4.527 0.000 0.000 0.299 87 F C 2.669 178.195 175.800 -0.456 0.000 1.097 87 F CA 0.709 58.455 58.000 -0.424 0.000 1.264 87 F CB -0.249 38.690 39.000 -0.102 0.000 1.001 87 F HN 0.078 nan 8.300 nan 0.000 0.479 88 A N 0.321 123.117 122.820 -0.039 0.000 1.902 88 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 88 A C 2.263 179.898 177.584 0.085 0.000 1.181 88 A CA 2.092 54.073 52.037 -0.094 0.000 0.623 88 A CB -1.111 17.723 19.000 -0.278 0.000 0.818 88 A HN 0.445 nan 8.150 nan 0.000 0.443 89 S N 0.041 115.850 115.700 0.181 0.000 2.368 89 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 89 S C 1.939 176.560 174.600 0.035 0.000 1.030 89 S CA 1.563 59.888 58.200 0.209 0.000 0.999 89 S CB -0.752 62.549 63.200 0.169 0.000 0.844 89 S HN 0.451 nan 8.310 nan 0.000 0.459 90 L N 1.433 122.566 121.223 -0.149 0.000 2.056 90 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 90 L C 3.279 180.050 176.870 -0.164 0.000 1.078 90 L CA 1.089 55.800 54.840 -0.215 0.000 0.749 90 L CB -0.970 40.711 42.059 -0.631 0.000 0.901 90 L HN 0.486 nan 8.230 nan 0.000 0.433 91 A N -0.245 122.324 122.820 -0.418 0.000 1.892 91 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 91 A C 2.362 180.047 177.584 0.168 0.000 1.188 91 A CA 2.108 53.889 52.037 -0.426 0.000 0.631 91 A CB -0.950 17.836 19.000 -0.356 0.000 0.822 91 A HN 0.193 nan 8.150 nan 0.000 0.447 92 V N 0.175 120.217 119.914 0.213 0.000 2.427 92 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 92 V C 2.556 178.844 176.094 0.324 0.000 1.051 92 V CA 2.329 64.835 62.300 0.344 0.000 1.048 92 V CB -0.539 31.392 31.823 0.180 0.000 0.666 92 V HN 0.748 nan 8.190 nan 0.000 0.456 93 K N -0.642 119.872 120.400 0.191 0.000 2.147 93 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 93 K C 1.391 177.974 176.600 -0.028 0.000 1.049 93 K CA 1.664 57.983 56.287 0.053 0.000 0.936 93 K CB -0.156 32.348 32.500 0.007 0.000 0.722 93 K HN 0.553 nan 8.250 nan 0.000 0.446 94 Y N 1.119 121.583 120.300 0.274 0.000 2.625 94 Y HA 0.107 4.657 4.550 -0.000 0.000 0.285 94 Y C -0.372 175.863 175.900 0.558 0.000 1.168 94 Y CA -0.266 58.065 58.100 0.385 0.000 1.250 94 Y CB 0.572 39.304 38.460 0.454 0.000 1.130 94 Y HN 0.163 nan 8.280 nan 0.000 0.526 95 D N -2.266 118.460 120.400 0.545 0.000 3.076 95 D HA -0.302 4.338 4.640 -0.000 0.000 0.218 95 D C 0.764 177.326 176.300 0.436 0.000 1.156 95 D CA 0.904 55.109 54.000 0.342 0.000 0.921 95 D CB -1.668 39.330 40.800 0.330 0.000 1.113 95 D HN 0.534 nan 8.370 nan 0.000 0.418 96 Y N 0.034 120.604 120.300 0.449 0.000 2.207 96 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 96 Y C 2.730 178.818 175.900 0.314 0.000 1.156 96 Y CA 1.636 59.998 58.100 0.437 0.000 1.182 96 Y CB -0.175 38.586 38.460 0.501 0.000 0.979 96 Y HN 0.483 nan 8.280 nan 0.000 0.521 97 H N -0.068 119.246 119.070 0.406 0.000 2.489 97 H HA -0.088 4.467 4.556 -0.000 0.000 0.293 97 H C 1.173 176.626 175.328 0.208 0.000 1.066 97 H CA 1.266 57.485 56.048 0.284 0.000 1.305 97 H CB -0.387 29.508 29.762 0.221 0.000 1.386 97 H HN 0.343 nan 8.280 nan 0.000 0.551 98 K N 0.056 120.216 120.400 -0.401 0.000 2.432 98 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 98 K C 0.385 176.531 176.600 -0.757 0.000 1.038 98 K CA 0.617 56.558 56.287 -0.577 0.000 0.986 98 K CB 0.238 32.255 32.500 -0.804 0.000 0.782 98 K HN 0.393 nan 8.250 nan 0.000 0.485 99 Y N -1.308 118.810 120.300 -0.304 0.000 2.500 99 Y HA 0.189 4.739 4.550 -0.000 0.000 0.246 99 Y C 0.324 176.005 175.900 -0.365 0.000 1.146 99 Y CA -1.134 56.635 58.100 -0.552 0.000 1.230 99 Y CB 0.159 37.780 38.460 -1.398 0.000 1.214 99 Y HN -0.096 nan 8.280 nan 0.000 0.526 100 F N 3.505 123.458 119.950 0.005 0.000 2.578 100 F HA 0.175 4.702 4.527 -0.000 0.000 0.381 100 F C 0.096 176.025 175.800 0.215 0.000 1.069 100 F CA -0.164 58.006 58.000 0.282 0.000 1.231 100 F CB 0.513 39.709 39.000 0.327 0.000 1.086 100 F HN -0.233 nan 8.300 nan 0.000 0.564 101 K N 6.484 126.644 120.400 -0.400 0.000 2.339 101 K HA 0.730 5.050 4.320 -0.000 0.000 0.264 101 K C -0.879 175.315 176.600 -0.676 0.000 0.986 101 K CA -0.560 55.326 56.287 -0.668 0.000 0.866 101 K CB 1.446 33.296 32.500 -1.083 0.000 1.103 101 K HN 0.695 nan 8.250 nan 0.000 0.441 102 A N 1.541 124.246 122.820 -0.192 0.000 2.610 102 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 102 A C -1.399 176.476 177.584 0.485 0.000 1.086 102 A CA -0.673 51.410 52.037 0.077 0.000 0.677 102 A CB 1.599 20.351 19.000 -0.414 0.000 1.278 102 A HN 0.227 nan 8.150 nan 0.000 0.414 103 V N 1.733 121.891 119.914 0.406 0.000 2.289 103 V HA 0.708 4.827 4.120 -0.000 0.000 0.272 103 V C -0.119 176.146 176.094 0.285 0.000 1.026 103 V CA 0.179 62.707 62.300 0.381 0.000 0.807 103 V CB 0.556 32.578 31.823 0.332 0.000 1.044 103 V HN 1.187 nan 8.190 nan 0.000 0.443 104 S N 5.718 121.609 115.700 0.318 0.000 2.428 104 S HA 0.392 4.862 4.470 -0.000 0.000 0.269 104 S C -2.407 172.370 174.600 0.296 0.000 1.026 104 S CA -0.477 57.855 58.200 0.220 0.000 1.019 104 S CB 2.062 65.319 63.200 0.095 0.000 1.191 104 S HN 0.348 nan 8.310 nan 0.000 0.429 105 P HA -0.104 nan 4.420 nan 0.000 0.215 105 P C 1.383 178.835 177.300 0.253 0.000 1.153 105 P CA 1.054 64.309 63.100 0.259 0.000 0.853 105 P CB 0.200 31.997 31.700 0.163 0.000 0.788 106 E N -0.619 119.694 120.200 0.188 0.000 2.058 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 106 E C 1.862 178.544 176.600 0.137 0.000 0.997 106 E CA 0.982 57.489 56.400 0.177 0.000 0.801 106 E CB -0.629 29.142 29.700 0.118 0.000 0.746 106 E HN -0.041 nan 8.360 nan 0.000 0.450 107 L N 0.122 121.385 121.223 0.066 0.000 2.017 107 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 107 L C 2.037 178.875 176.870 -0.053 0.000 1.073 107 L CA 1.700 56.503 54.840 -0.062 0.000 0.745 107 L CB -0.832 41.107 42.059 -0.200 0.000 0.894 107 L HN 0.211 nan 8.230 nan 0.000 0.432 108 F N -1.049 119.001 119.950 0.166 0.000 2.293 108 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 108 F C 2.677 178.588 175.800 0.186 0.000 1.086 108 F CA 1.645 59.753 58.000 0.180 0.000 1.375 108 F CB -0.710 38.398 39.000 0.180 0.000 1.045 108 F HN 0.374 nan 8.300 nan 0.000 0.516 109 H N -0.599 118.607 119.070 0.226 0.000 2.326 109 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 109 H C 2.235 177.628 175.328 0.109 0.000 1.081 109 H CA 1.686 57.823 56.048 0.149 0.000 1.334 109 H CB -0.049 29.779 29.762 0.111 0.000 1.385 109 H HN 0.064 nan 8.280 nan 0.000 0.504 110 V N 1.414 121.282 119.914 -0.078 0.000 2.343 110 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 110 V C 2.739 178.809 176.094 -0.040 0.000 1.051 110 V CA 1.853 64.057 62.300 -0.161 0.000 1.036 110 V CB -0.507 31.230 31.823 -0.143 0.000 0.654 110 V HN 0.402 nan 8.190 nan 0.000 0.451 111 I N 0.081 120.658 120.570 0.011 0.000 2.127 111 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 111 I C 2.366 178.560 176.117 0.128 0.000 1.075 111 I CA 1.774 63.111 61.300 0.060 0.000 1.334 111 I CB -0.568 37.473 38.000 0.069 0.000 1.040 111 I HN 0.314 nan 8.210 nan 0.000 0.405 112 D N 0.890 121.391 120.400 0.170 0.000 2.116 112 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 112 D C 1.798 178.169 176.300 0.119 0.000 0.998 112 D CA 1.497 55.593 54.000 0.158 0.000 0.836 112 D CB -0.462 40.462 40.800 0.208 0.000 0.951 112 D HN 0.309 nan 8.370 nan 0.000 0.449 113 D N -0.626 119.837 120.400 0.104 0.000 2.144 113 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 113 D C 1.794 178.167 176.300 0.121 0.000 0.978 113 D CA 0.312 54.362 54.000 0.084 0.000 0.833 113 D CB -0.409 40.385 40.800 -0.010 0.000 0.961 113 D HN 0.225 nan 8.370 nan 0.000 0.470 114 F N 0.768 120.698 119.950 -0.033 0.000 2.163 114 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 114 F C 2.111 177.928 175.800 0.028 0.000 1.094 114 F CA 0.802 58.791 58.000 -0.018 0.000 1.290 114 F CB -0.002 38.949 39.000 -0.082 0.000 1.017 114 F HN -0.228 nan 8.300 nan 0.000 0.483 115 V N 0.550 120.455 119.914 -0.015 0.000 2.343 115 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 115 V C 2.336 178.360 176.094 -0.116 0.000 1.051 115 V CA 2.164 64.369 62.300 -0.159 0.000 1.036 115 V CB -0.822 30.883 31.823 -0.196 0.000 0.654 115 V HN 0.394 nan 8.190 nan 0.000 0.451 116 Q N 0.208 119.993 119.800 -0.025 0.000 2.020 116 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 116 Q C 1.979 177.967 176.000 -0.020 0.000 0.982 116 Q CA 2.308 58.109 55.803 -0.003 0.000 0.838 116 Q CB -0.789 27.977 28.738 0.047 0.000 0.899 116 Q HN 0.579 nan 8.270 nan 0.000 0.423 117 F N 0.457 120.318 119.950 -0.149 0.000 2.192 117 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 117 F C 1.900 177.561 175.800 -0.232 0.000 1.079 117 F CA 1.674 59.574 58.000 -0.167 0.000 1.303 117 F CB 0.048 38.952 39.000 -0.161 0.000 1.024 117 F HN 0.188 nan 8.300 nan 0.000 0.494 118 Q N 0.090 119.747 119.800 -0.237 0.000 2.187 118 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 118 Q C 2.440 178.285 176.000 -0.257 0.000 0.957 118 Q CA 1.057 56.669 55.803 -0.318 0.000 0.857 118 Q CB -0.290 28.220 28.738 -0.381 0.000 0.929 118 Q HN 0.486 nan 8.270 nan 0.000 0.453 119 L N 0.586 121.692 121.223 -0.195 0.000 2.109 119 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 119 L C 1.881 178.653 176.870 -0.163 0.000 1.086 119 L CA 0.945 55.699 54.840 -0.142 0.000 0.760 119 L CB -0.170 41.836 42.059 -0.087 0.000 0.910 119 L HN 0.172 nan 8.230 nan 0.000 0.437 120 E N -0.338 119.737 120.200 -0.207 0.000 2.472 120 E HA -0.108 4.242 4.350 -0.000 0.000 0.200 120 E C 0.762 177.186 176.600 -0.294 0.000 1.046 120 E CA 0.502 56.765 56.400 -0.229 0.000 0.871 120 E CB 0.232 29.788 29.700 -0.241 0.000 0.806 120 E HN 0.226 nan 8.360 nan 0.000 0.533 143 D N -1.198 119.151 120.400 -0.085 0.000 2.597 143 D HA 0.279 4.919 4.640 -0.000 0.000 0.261 143 D C 0.641 176.840 176.300 -0.168 0.000 1.023 143 D CA 0.045 53.990 54.000 -0.091 0.000 0.927 143 D CB 0.676 41.452 40.800 -0.039 0.000 1.168 143 D HN 0.365 nan 8.370 nan 0.000 0.491 144 I N 1.768 122.130 120.570 -0.347 0.000 2.752 144 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 144 I C 0.145 176.131 176.117 -0.218 0.000 1.188 144 I CA 0.139 61.211 61.300 -0.380 0.000 1.427 144 I CB 0.792 38.269 38.000 -0.871 0.000 1.365 144 I HN -0.030 nan 8.210 nan 0.000 0.585 145 E N 5.849 125.957 120.200 -0.154 0.000 2.259 145 E HA 0.249 4.598 4.350 -0.000 0.000 0.281 145 E C -1.210 175.292 176.600 -0.163 0.000 1.037 145 E CA -0.605 55.713 56.400 -0.136 0.000 0.854 145 E CB 0.794 30.418 29.700 -0.126 0.000 1.051 145 E HN 0.455 nan 8.360 nan 0.000 0.409 146 V N 7.657 127.440 119.914 -0.218 0.000 2.461 146 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 146 V C -1.936 173.896 176.094 -0.438 0.000 1.047 146 V CA -1.480 60.554 62.300 -0.443 0.000 0.955 146 V CB 1.008 32.627 31.823 -0.341 0.000 0.988 146 V HN 0.706 nan 8.190 nan 0.000 0.471 147 P HA 0.249 nan 4.420 nan 0.000 0.277 147 P C 0.371 177.474 177.300 -0.329 0.000 1.354 147 P CA -0.316 62.552 63.100 -0.386 0.000 0.891 147 P CB 0.629 32.095 31.700 -0.390 0.000 1.058 148 K N 2.589 122.869 120.400 -0.200 0.000 2.152 148 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 148 K C 1.940 178.489 176.600 -0.085 0.000 1.048 148 K CA 1.697 57.912 56.287 -0.120 0.000 0.933 148 K CB -0.360 32.112 32.500 -0.047 0.000 0.721 148 K HN 0.418 nan 8.250 nan 0.000 0.447 149 A N 1.145 123.911 122.820 -0.091 0.000 2.019 149 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 149 A C 2.047 179.475 177.584 -0.260 0.000 1.164 149 A CA 1.273 53.264 52.037 -0.077 0.000 0.644 149 A CB -0.306 18.667 19.000 -0.044 0.000 0.805 149 A HN 0.136 nan 8.150 nan 0.000 0.449 150 M N -0.695 118.728 119.600 -0.295 0.000 2.175 150 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 150 M C 2.314 178.543 176.300 -0.118 0.000 1.063 150 M CA 1.432 56.591 55.300 -0.234 0.000 1.119 150 M CB -1.855 30.619 32.600 -0.210 0.000 1.377 150 M HN 0.460 nan 8.290 nan 0.000 0.415 151 G N 0.465 109.218 108.800 -0.078 0.000 2.418 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 151 G C 1.146 176.127 174.900 0.135 0.000 1.158 151 G CA 0.848 46.002 45.100 0.091 0.000 0.771 151 G HN 0.367 nan 8.290 nan 0.000 0.545 152 D N 0.739 121.148 120.400 0.016 0.000 2.144 152 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 152 D C 2.591 178.764 176.300 -0.211 0.000 0.984 152 D CA 1.087 55.069 54.000 -0.030 0.000 0.834 152 D CB -0.217 40.596 40.800 0.022 0.000 0.955 152 D HN 0.611 nan 8.370 nan 0.000 0.465 153 I N -2.958 117.443 120.570 -0.282 0.000 3.059 153 I HA 0.030 4.200 4.170 -0.000 0.000 0.270 153 I C 2.131 178.269 176.117 0.035 0.000 1.238 153 I CA 0.253 61.391 61.300 -0.271 0.000 1.478 153 I CB -0.422 37.410 38.000 -0.280 0.000 1.097 153 I HN -0.217 nan 8.210 nan 0.000 0.455 154 F N 2.587 122.458 119.950 -0.132 0.000 2.134 154 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 154 F C 2.407 178.160 175.800 -0.078 0.000 1.097 154 F CA 1.888 59.810 58.000 -0.130 0.000 1.264 154 F CB 0.118 38.927 39.000 -0.318 0.000 1.001 154 F HN 0.079 nan 8.300 nan 0.000 0.479 155 E N -0.365 119.816 120.200 -0.032 0.000 2.047 155 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 155 E C 2.321 178.845 176.600 -0.127 0.000 0.987 155 E CA 1.564 57.891 56.400 -0.121 0.000 0.799 155 E CB -0.288 29.433 29.700 0.036 0.000 0.752 155 E HN 0.443 nan 8.360 nan 0.000 0.449 156 S N 1.288 116.936 115.700 -0.086 0.000 2.382 156 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 156 S C 2.066 176.631 174.600 -0.059 0.000 1.027 156 S CA 0.585 58.754 58.200 -0.053 0.000 0.991 156 S CB -0.351 62.808 63.200 -0.068 0.000 0.823 156 S HN 0.189 nan 8.310 nan 0.000 0.469 157 L N 1.320 122.498 121.223 -0.075 0.000 2.083 157 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 157 L C 2.960 179.841 176.870 0.019 0.000 1.083 157 L CA 1.676 56.525 54.840 0.014 0.000 0.752 157 L CB -1.298 40.840 42.059 0.132 0.000 0.899 157 L HN 0.504 nan 8.230 nan 0.000 0.433 158 A N -0.049 122.650 122.820 -0.201 0.000 1.883 158 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 158 A C 2.318 179.774 177.584 -0.213 0.000 1.186 158 A CA 1.741 53.513 52.037 -0.443 0.000 0.624 158 A CB -1.293 17.178 19.000 -0.882 0.000 0.822 158 A HN 0.499 nan 8.150 nan 0.000 0.444 159 G N -0.587 108.120 108.800 -0.154 0.000 2.440 159 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 159 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 159 G C 1.737 176.663 174.900 0.043 0.000 1.154 159 G CA 1.602 46.661 45.100 -0.068 0.000 0.767 159 G HN 0.834 nan 8.290 nan 0.000 0.552 160 A N 0.821 123.693 122.820 0.088 0.000 1.877 160 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 160 A C 2.407 180.118 177.584 0.212 0.000 1.186 160 A CA 1.354 53.519 52.037 0.213 0.000 0.620 160 A CB -0.379 18.823 19.000 0.336 0.000 0.822 160 A HN 0.374 nan 8.150 nan 0.000 0.443 161 I N -1.964 118.661 120.570 0.091 0.000 2.286 161 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 161 I C 2.460 178.478 176.117 -0.164 0.000 1.115 161 I CA 1.780 62.928 61.300 -0.254 0.000 1.392 161 I CB -0.427 37.282 38.000 -0.484 0.000 1.065 161 I HN 0.555 nan 8.210 nan 0.000 0.418 162 Y N 1.151 121.328 120.300 -0.206 0.000 2.128 162 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 162 Y C 2.606 178.393 175.900 -0.188 0.000 1.154 162 Y CA 1.741 59.736 58.100 -0.175 0.000 1.149 162 Y CB -0.017 38.350 38.460 -0.154 0.000 0.976 162 Y HN 0.009 nan 8.280 nan 0.000 0.505 163 M N -0.239 119.280 119.600 -0.135 0.000 2.132 163 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 163 M C 1.824 177.842 176.300 -0.470 0.000 1.065 163 M CA 1.828 56.880 55.300 -0.413 0.000 1.122 163 M CB -1.179 30.991 32.600 -0.718 0.000 1.365 163 M HN 0.340 nan 8.290 nan 0.000 0.411 164 D N 0.430 120.632 120.400 -0.331 0.000 2.219 164 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 164 D C 1.652 177.962 176.300 0.017 0.000 0.970 164 D CA 1.350 55.351 54.000 0.001 0.000 0.851 164 D CB 0.204 41.161 40.800 0.262 0.000 0.943 164 D HN 0.339 nan 8.370 nan 0.000 0.488 165 S N -1.431 114.226 115.700 -0.072 0.000 2.634 165 S HA 0.321 4.791 4.470 -0.000 0.000 0.221 165 S C 1.449 175.982 174.600 -0.112 0.000 0.952 165 S CA 0.232 58.402 58.200 -0.049 0.000 0.930 165 S CB 0.072 63.237 63.200 -0.059 0.000 0.780 165 S HN 0.395 nan 8.310 nan 0.000 0.498 166 G N 1.847 110.550 108.800 -0.161 0.000 2.212 166 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.255 166 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.255 166 G C 0.282 174.992 174.900 -0.316 0.000 1.062 166 G CA -0.161 44.829 45.100 -0.183 0.000 0.815 166 G HN 0.766 nan 8.290 nan 0.000 0.497 167 M N -1.060 118.176 119.600 -0.607 0.000 2.297 167 M HA -0.169 4.311 4.480 -0.000 0.000 0.200 167 M C 0.644 176.518 176.300 -0.711 0.000 0.414 167 M CA 1.172 55.728 55.300 -1.239 0.000 0.449 167 M CB -1.691 30.385 32.600 -0.874 0.000 1.436 167 M HN 0.884 nan 8.290 nan 0.000 0.912 168 S N 0.280 115.733 115.700 -0.412 0.000 2.404 168 S HA 0.508 4.978 4.470 -0.000 0.000 0.309 168 S C 0.953 175.579 174.600 0.043 0.000 1.076 168 S CA -0.784 57.341 58.200 -0.126 0.000 1.095 168 S CB 0.661 63.815 63.200 -0.078 0.000 0.972 168 S HN 0.519 nan 8.310 nan 0.000 0.484 169 L N 3.964 125.265 121.223 0.130 0.000 2.083 169 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 169 L C 2.648 179.601 176.870 0.138 0.000 1.083 169 L CA 1.598 56.540 54.840 0.170 0.000 0.752 169 L CB -0.334 41.823 42.059 0.163 0.000 0.899 169 L HN 0.742 nan 8.230 nan 0.000 0.433 170 E N -0.099 120.167 120.200 0.111 0.000 2.077 170 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 170 E C 1.919 178.593 176.600 0.124 0.000 0.989 170 E CA 1.826 58.304 56.400 0.130 0.000 0.800 170 E CB 0.042 29.796 29.700 0.090 0.000 0.746 170 E HN 0.365 nan 8.360 nan 0.000 0.452 171 T N 0.520 115.113 114.554 0.065 0.000 2.746 171 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 171 T C 1.931 176.627 174.700 -0.007 0.000 1.039 171 T CA 1.311 63.424 62.100 0.022 0.000 1.142 171 T CB -0.200 68.655 68.868 -0.021 0.000 0.866 171 T HN 0.044 nan 8.240 nan 0.000 0.444 172 V N 0.257 120.183 119.914 0.020 0.000 2.287 172 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 172 V C 2.013 178.230 176.094 0.204 0.000 1.053 172 V CA 1.457 63.773 62.300 0.026 0.000 1.027 172 V CB -0.641 31.177 31.823 -0.009 0.000 0.646 172 V HN 0.670 nan 8.190 nan 0.000 0.447 173 W N 0.249 121.545 121.300 -0.007 0.000 2.402 173 W HA -0.168 4.492 4.660 -0.000 0.000 0.286 173 W C 2.490 179.058 176.519 0.081 0.000 1.221 173 W CA 1.119 58.490 57.345 0.043 0.000 1.257 173 W CB 0.057 29.526 29.460 0.014 0.000 1.120 173 W HN 0.356 nan 8.180 nan 0.000 0.551 174 Q N -0.358 119.509 119.800 0.112 0.000 2.135 174 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 174 Q C 1.976 177.950 176.000 -0.044 0.000 0.981 174 Q CA 1.898 57.709 55.803 0.013 0.000 0.856 174 Q CB -0.310 28.453 28.738 0.042 0.000 0.902 174 Q HN 0.182 nan 8.270 nan 0.000 0.425 175 V N -1.064 118.834 119.914 -0.027 0.000 2.446 175 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 175 V C 1.402 177.386 176.094 -0.184 0.000 1.039 175 V CA 1.423 63.667 62.300 -0.092 0.000 1.045 175 V CB -0.411 31.357 31.823 -0.092 0.000 0.681 175 V HN 0.325 nan 8.190 nan 0.000 0.459 176 Y N -1.490 118.672 120.300 -0.230 0.000 2.397 176 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 176 Y C 2.351 177.958 175.900 -0.488 0.000 1.115 176 Y CA 1.422 59.355 58.100 -0.277 0.000 1.208 176 Y CB -0.197 38.206 38.460 -0.096 0.000 1.046 176 Y HN 0.241 nan 8.280 nan 0.000 0.552 177 Y N 1.700 121.452 120.300 -0.912 0.000 2.114 177 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 177 Y C -0.891 174.655 175.900 -0.590 0.000 1.165 177 Y CA 1.503 58.856 58.100 -1.245 0.000 1.148 177 Y CB -1.259 36.255 38.460 -1.576 0.000 0.972 177 Y HN 0.050 nan 8.280 nan 0.000 0.504 178 P HA -0.203 nan 4.420 nan 0.000 0.218 178 P C 1.432 178.492 177.300 -0.399 0.000 1.148 178 P CA 2.115 64.919 63.100 -0.493 0.000 0.822 178 P CB -0.184 31.345 31.700 -0.284 0.000 0.784 179 M N -2.432 116.905 119.600 -0.438 0.000 2.254 179 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 179 M C 2.013 178.204 176.300 -0.182 0.000 1.066 179 M CA 1.588 56.643 55.300 -0.409 0.000 1.123 179 M CB -0.562 31.607 32.600 -0.718 0.000 1.388 179 M HN -0.053 nan 8.290 nan 0.000 0.425 180 M N -0.902 118.573 119.600 -0.208 0.000 2.501 180 M HA 0.001 4.481 4.480 -0.000 0.000 0.261 180 M C 2.154 178.346 176.300 -0.180 0.000 1.129 180 M CA 0.614 55.866 55.300 -0.079 0.000 1.126 180 M CB -0.478 32.170 32.600 0.080 0.000 1.359 180 M HN 0.265 nan 8.290 nan 0.000 0.471 181 R N 1.546 121.787 120.500 -0.433 0.000 2.113 181 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 181 R C -0.943 175.229 176.300 -0.212 0.000 1.142 181 R CA 1.985 57.810 56.100 -0.458 0.000 0.953 181 R CB -1.394 28.414 30.300 -0.820 0.000 0.860 181 R HN 0.152 nan 8.270 nan 0.000 0.438 182 P HA -0.159 nan 4.420 nan 0.000 0.215 182 P C 1.218 178.408 177.300 -0.183 0.000 1.157 182 P CA 1.431 64.446 63.100 -0.142 0.000 0.874 182 P CB -0.063 31.571 31.700 -0.111 0.000 0.790 183 L N -1.922 119.168 121.223 -0.221 0.000 2.179 183 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 183 L C 2.414 179.063 176.870 -0.367 0.000 1.096 183 L CA 0.871 55.448 54.840 -0.439 0.000 0.779 183 L CB -0.612 41.202 42.059 -0.408 0.000 0.922 183 L HN -0.088 nan 8.230 nan 0.000 0.443 184 I N -0.162 120.354 120.570 -0.090 0.000 2.179 184 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 184 I C 2.459 178.632 176.117 0.094 0.000 1.088 184 I CA 1.443 62.798 61.300 0.091 0.000 1.357 184 I CB -0.212 37.901 38.000 0.189 0.000 1.051 184 I HN 0.264 nan 8.210 nan 0.000 0.409 185 E N 0.608 120.834 120.200 0.044 0.000 2.077 185 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 185 E C 2.164 178.782 176.600 0.031 0.000 0.989 185 E CA 1.194 57.633 56.400 0.065 0.000 0.800 185 E CB -0.083 29.641 29.700 0.039 0.000 0.746 185 E HN 0.354 nan 8.360 nan 0.000 0.452 186 K N 0.603 120.963 120.400 -0.067 0.000 2.026 186 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 186 K C 1.934 178.572 176.600 0.063 0.000 1.048 186 K CA 1.306 57.553 56.287 -0.066 0.000 0.929 186 K CB -0.162 32.217 32.500 -0.203 0.000 0.713 186 K HN 0.093 nan 8.250 nan 0.000 0.439 187 F N 0.536 120.513 119.950 0.045 0.000 2.234 187 F HA -0.129 4.398 4.527 0.000 0.000 0.299 187 F C 2.470 178.285 175.800 0.025 0.000 1.087 187 F CA 0.266 58.284 58.000 0.029 0.000 1.340 187 F CB 0.049 39.065 39.000 0.026 0.000 1.031 187 F HN 0.071 nan 8.300 nan 0.000 0.500 188 S N -0.029 115.805 115.700 0.224 0.000 2.447 188 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 188 S C 2.039 176.736 174.600 0.161 0.000 1.006 188 S CA 0.835 59.137 58.200 0.170 0.000 0.957 188 S CB -0.211 63.126 63.200 0.229 0.000 0.773 188 S HN 0.364 nan 8.310 nan 0.000 0.507 189 A N 0.814 123.716 122.820 0.136 0.000 2.132 189 A HA 0.219 4.539 4.320 -0.000 0.000 0.213 189 A C 0.923 178.563 177.584 0.094 0.000 1.154 189 A CA 0.243 52.343 52.037 0.106 0.000 0.753 189 A CB -0.011 19.037 19.000 0.081 0.000 0.826 189 A HN 0.352 nan 8.150 nan 0.000 0.469 190 N N 0.000 118.766 118.700 0.109 0.000 1.763 190 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 190 N CA 0.000 53.102 53.050 0.087 0.000 0.885 190 N CB 0.000 38.554 38.487 0.112 0.000 1.341 190 N HN 0.000 nan 8.380 nan 0.000 0.667