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 2g3v_1_A DATA FIRST_RESID 21 DATA SEQUENCE KLIESLQENE LLNTDEKKKI IDQIKTXHDF FKQXHTNKGA LDKVLRNYXK DATA SEQUENCE DYRAVIKSIG VDKFKKVYRL LESETXELLH AIAENPNFLF SKFDRSILGI DATA SEQUENCE FLPFFSKPIX FKXSIREXDS QIELYGTKLP LLKLFVXTDE EXNFYANLKT DATA SEQUENCE IEQYNDYVRD L 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.633 176.600 0.055 0.000 0.988 21 K CA 0.000 56.310 56.287 0.038 0.000 0.838 21 K CB 0.000 32.524 32.500 0.039 0.000 1.064 22 L N 3.459 124.739 121.223 0.095 0.000 2.583 22 L HA 0.395 4.735 4.340 -0.000 0.000 0.239 22 L C 0.736 177.677 176.870 0.119 0.000 1.347 22 L CA -0.233 54.690 54.840 0.138 0.000 1.246 22 L CB -0.118 42.071 42.059 0.217 0.000 1.496 22 L HN 0.280 nan 8.230 nan 0.000 0.413 23 I N -0.918 119.676 120.570 0.040 0.000 3.793 23 I HA -0.034 4.136 4.170 -0.000 0.000 0.315 23 I C 1.885 178.001 176.117 -0.001 0.000 1.275 23 I CA 0.072 61.359 61.300 -0.022 0.000 1.214 23 I CB 0.118 38.099 38.000 -0.033 0.000 1.018 23 I HN 0.456 nan 8.210 nan 0.000 0.439 24 E N 1.318 121.543 120.200 0.041 0.000 2.015 24 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 24 E C 2.389 179.028 176.600 0.066 0.000 0.991 24 E CA 1.885 58.313 56.400 0.048 0.000 0.802 24 E CB -0.299 29.437 29.700 0.059 0.000 0.759 24 E HN 0.496 nan 8.360 nan 0.000 0.447 25 S N 1.156 116.931 115.700 0.125 0.000 2.400 25 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 25 S C 1.775 176.444 174.600 0.114 0.000 1.025 25 S CA 0.741 59.060 58.200 0.198 0.000 0.993 25 S CB -0.456 62.986 63.200 0.403 0.000 0.808 25 S HN 0.150 nan 8.310 nan 0.000 0.478 26 L N 0.754 121.954 121.223 -0.038 0.000 2.939 26 L HA 0.372 4.712 4.340 -0.000 0.000 0.239 26 L C 1.293 178.105 176.870 -0.097 0.000 1.325 26 L CA 0.052 54.761 54.840 -0.219 0.000 1.170 26 L CB -0.126 41.683 42.059 -0.417 0.000 1.538 26 L HN 0.292 nan 8.230 nan 0.000 0.452 27 Q N -0.087 119.700 119.800 -0.022 0.000 1.892 27 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 27 Q C 0.840 176.852 176.000 0.019 0.000 0.726 27 Q CA 0.122 55.922 55.803 -0.005 0.000 0.853 27 Q CB 0.813 29.550 28.738 -0.002 0.000 1.211 27 Q HN 0.396 nan 8.270 nan 0.000 0.420 28 E N -0.224 119.998 120.200 0.038 0.000 2.753 28 E HA 0.059 4.409 4.350 -0.000 0.000 0.218 28 E C -0.626 176.012 176.600 0.063 0.000 0.956 28 E CA -0.207 56.220 56.400 0.045 0.000 1.244 28 E CB -0.250 29.476 29.700 0.042 0.000 1.114 28 E HN 0.279 nan 8.360 nan 0.000 0.530 29 N N 2.206 120.958 118.700 0.087 0.000 2.525 29 N HA 0.017 4.756 4.740 -0.000 0.000 0.271 29 N C 0.113 175.681 175.510 0.097 0.000 1.194 29 N CA 0.029 53.149 53.050 0.117 0.000 0.964 29 N CB 1.417 40.021 38.487 0.195 0.000 1.126 29 N HN 0.293 nan 8.380 nan 0.000 0.452 30 E N 1.404 121.647 120.200 0.073 0.000 2.518 30 E HA 0.444 4.794 4.350 -0.000 0.000 0.241 30 E C -0.263 176.335 176.600 -0.002 0.000 0.899 30 E CA -1.028 55.393 56.400 0.035 0.000 0.888 30 E CB 0.923 30.629 29.700 0.011 0.000 1.426 30 E HN 0.394 nan 8.360 nan 0.000 0.401 31 L N 0.526 121.701 121.223 -0.080 0.000 2.439 31 L HA 0.262 4.602 4.340 -0.000 0.000 0.261 31 L C 0.022 176.794 176.870 -0.163 0.000 1.153 31 L CA -0.646 54.063 54.840 -0.217 0.000 0.808 31 L CB 0.468 42.349 42.059 -0.296 0.000 1.126 31 L HN 0.327 nan 8.230 nan 0.000 0.460 32 L N 2.358 123.456 121.223 -0.209 0.000 2.265 32 L HA 0.210 4.550 4.340 -0.000 0.000 0.288 32 L C -0.118 176.674 176.870 -0.129 0.000 1.058 32 L CA -0.651 54.114 54.840 -0.126 0.000 0.809 32 L CB 1.104 43.102 42.059 -0.103 0.000 1.179 32 L HN 0.680 nan 8.230 nan 0.000 0.429 33 N N 0.853 119.502 118.700 -0.086 0.000 2.467 33 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 33 N C 0.841 176.315 175.510 -0.060 0.000 1.234 33 N CA -0.413 52.593 53.050 -0.073 0.000 0.952 33 N CB 0.501 38.957 38.487 -0.052 0.000 1.158 33 N HN 0.463 nan 8.380 nan 0.000 0.463 34 T N -0.303 114.220 114.554 -0.053 0.000 2.635 34 T HA -0.256 4.094 4.350 -0.000 0.000 0.265 34 T C 0.778 175.458 174.700 -0.034 0.000 1.058 34 T CA 2.025 64.101 62.100 -0.041 0.000 1.162 34 T CB -0.486 68.362 68.868 -0.032 0.000 0.859 34 T HN 0.598 nan 8.240 nan 0.000 0.449 35 D N 0.628 121.010 120.400 -0.030 0.000 2.149 35 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 35 D C 2.263 178.548 176.300 -0.025 0.000 0.972 35 D CA 0.891 54.876 54.000 -0.025 0.000 0.835 35 D CB -0.204 40.583 40.800 -0.021 0.000 0.966 35 D HN 0.579 nan 8.370 nan 0.000 0.476 36 E N 0.833 121.017 120.200 -0.027 0.000 2.150 36 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 36 E C 2.002 178.587 176.600 -0.025 0.000 0.985 36 E CA 0.602 56.989 56.400 -0.023 0.000 0.814 36 E CB 0.107 29.793 29.700 -0.024 0.000 0.752 36 E HN 0.177 nan 8.360 nan 0.000 0.466 37 K N 1.522 121.902 120.400 -0.033 0.000 2.002 37 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 37 K C 2.182 178.766 176.600 -0.027 0.000 1.048 37 K CA 1.480 57.749 56.287 -0.031 0.000 0.930 37 K CB 0.038 32.516 32.500 -0.036 0.000 0.714 37 K HN -0.184 nan 8.250 nan 0.000 0.438 38 K N 1.702 122.085 120.400 -0.029 0.000 2.103 38 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 38 K C 1.890 178.471 176.600 -0.032 0.000 1.048 38 K CA 1.706 57.974 56.287 -0.031 0.000 0.930 38 K CB -0.181 32.301 32.500 -0.029 0.000 0.716 38 K HN 0.139 nan 8.250 nan 0.000 0.444 39 K N 0.184 120.568 120.400 -0.026 0.000 2.074 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 39 K C 1.843 178.428 176.600 -0.026 0.000 1.048 39 K CA 1.647 57.921 56.287 -0.023 0.000 0.926 39 K CB -0.113 32.378 32.500 -0.015 0.000 0.713 39 K HN 0.124 nan 8.250 nan 0.000 0.444 40 I N 1.408 121.964 120.570 -0.023 0.000 2.202 40 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 40 I C 2.408 178.498 176.117 -0.044 0.000 1.091 40 I CA 1.317 62.603 61.300 -0.022 0.000 1.368 40 I CB -0.907 37.086 38.000 -0.013 0.000 1.058 40 I HN 0.234 nan 8.210 nan 0.000 0.410 41 I N 1.040 121.580 120.570 -0.050 0.000 2.208 41 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 41 I C 2.134 178.194 176.117 -0.095 0.000 1.097 41 I CA 1.498 62.754 61.300 -0.073 0.000 1.363 41 I CB -0.559 37.403 38.000 -0.063 0.000 1.051 41 I HN 0.207 nan 8.210 nan 0.000 0.413 42 D N 0.400 120.754 120.400 -0.077 0.000 2.178 42 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 42 D C 2.178 178.414 176.300 -0.107 0.000 0.974 42 D CA 1.029 54.979 54.000 -0.083 0.000 0.841 42 D CB -0.258 40.508 40.800 -0.058 0.000 0.953 42 D HN 0.426 nan 8.370 nan 0.000 0.478 43 Q N -0.100 119.639 119.800 -0.102 0.000 2.119 43 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 43 Q C 2.366 178.229 176.000 -0.228 0.000 0.972 43 Q CA 0.633 56.353 55.803 -0.139 0.000 0.847 43 Q CB 0.070 28.761 28.738 -0.079 0.000 0.903 43 Q HN 0.339 nan 8.270 nan 0.000 0.433 44 I N 0.370 120.824 120.570 -0.192 0.000 2.315 44 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 44 I C 2.311 178.266 176.117 -0.270 0.000 1.117 44 I CA 0.886 62.034 61.300 -0.254 0.000 1.404 44 I CB -0.142 37.728 38.000 -0.217 0.000 1.071 44 I HN 0.066 nan 8.210 nan 0.000 0.419 45 K N 1.009 121.281 120.400 -0.213 0.000 2.057 45 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 45 K C 1.009 177.517 176.600 -0.153 0.000 1.050 45 K CA 1.049 57.230 56.287 -0.176 0.000 0.935 45 K CB -0.493 31.918 32.500 -0.150 0.000 0.715 45 K HN 0.158 nan 8.250 nan 0.000 0.439 49 D N 1.076 121.444 120.400 -0.053 0.000 2.149 49 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 49 D C 1.838 178.088 176.300 -0.082 0.000 0.972 49 D CA 0.927 54.905 54.000 -0.037 0.000 0.835 49 D CB -0.296 40.521 40.800 0.028 0.000 0.966 49 D HN 0.237 nan 8.370 nan 0.000 0.476 50 F N 1.510 121.317 119.950 -0.237 0.000 2.075 50 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 50 F C 1.967 177.692 175.800 -0.126 0.000 1.113 50 F CA 1.215 59.120 58.000 -0.159 0.000 1.218 50 F CB -0.365 38.600 39.000 -0.057 0.000 0.984 50 F HN -0.226 nan 8.300 nan 0.000 0.472 51 F N 1.275 121.177 119.950 -0.079 0.000 2.069 51 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 51 F C 2.596 178.149 175.800 -0.411 0.000 1.113 51 F CA 1.726 59.620 58.000 -0.177 0.000 1.214 51 F CB -1.654 37.407 39.000 0.102 0.000 0.978 51 F HN 0.025 nan 8.300 nan 0.000 0.474 52 K N -0.022 120.226 120.400 -0.253 0.000 2.063 52 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 52 K C 1.347 177.545 176.600 -0.671 0.000 1.048 52 K CA 1.021 56.991 56.287 -0.528 0.000 0.928 52 K CB -0.085 32.228 32.500 -0.312 0.000 0.713 52 K HN 0.133 nan 8.250 nan 0.000 0.442 56 T N 0.215 114.698 114.554 -0.118 0.000 3.044 56 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 56 T C 0.606 175.281 174.700 -0.042 0.000 1.073 56 T CA 0.577 62.680 62.100 0.005 0.000 1.125 56 T CB -0.082 68.730 68.868 -0.093 0.000 0.908 56 T HN 0.340 nan 8.240 nan 0.000 0.480 57 N N 1.099 119.735 118.700 -0.107 0.000 2.392 57 N HA 0.277 5.017 4.740 -0.000 0.000 0.283 57 N C 0.407 175.871 175.510 -0.077 0.000 1.003 57 N CA -0.131 52.866 53.050 -0.089 0.000 0.892 57 N CB 2.051 40.463 38.487 -0.125 0.000 1.193 57 N HN -0.005 nan 8.380 nan 0.000 0.487 58 K N 2.094 122.470 120.400 -0.041 0.000 2.166 58 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 58 K C 1.739 178.317 176.600 -0.036 0.000 1.052 58 K CA 0.929 57.201 56.287 -0.025 0.000 0.969 58 K CB -0.249 32.250 32.500 -0.001 0.000 0.761 58 K HN 0.649 nan 8.250 nan 0.000 0.459 59 G N 0.387 109.164 108.800 -0.039 0.000 2.418 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 59 G C 1.552 176.411 174.900 -0.067 0.000 1.158 59 G CA 0.909 45.985 45.100 -0.041 0.000 0.771 59 G HN 0.390 nan 8.290 nan 0.000 0.545 60 A N 0.554 123.317 122.820 -0.094 0.000 1.883 60 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 60 A C 2.368 179.839 177.584 -0.189 0.000 1.186 60 A CA 1.795 53.747 52.037 -0.141 0.000 0.624 60 A CB -0.496 18.394 19.000 -0.183 0.000 0.822 60 A HN 0.510 nan 8.150 nan 0.000 0.444 61 L N 0.214 121.323 121.223 -0.189 0.000 2.056 61 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 61 L C 1.878 178.671 176.870 -0.128 0.000 1.078 61 L CA 2.854 57.571 54.840 -0.205 0.000 0.749 61 L CB -0.689 41.291 42.059 -0.132 0.000 0.901 61 L HN 0.505 nan 8.230 nan 0.000 0.433 62 D N -0.864 119.505 120.400 -0.052 0.000 2.149 62 D HA -0.242 4.398 4.640 -0.000 0.000 0.201 62 D C 2.242 178.515 176.300 -0.045 0.000 0.972 62 D CA 1.143 55.158 54.000 0.026 0.000 0.835 62 D CB -0.092 40.743 40.800 0.058 0.000 0.966 62 D HN 0.359 nan 8.370 nan 0.000 0.476 63 K N -0.129 120.219 120.400 -0.086 0.000 2.148 63 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 63 K C 1.703 178.245 176.600 -0.096 0.000 1.050 63 K CA 0.886 57.115 56.287 -0.097 0.000 0.942 63 K CB 0.113 32.569 32.500 -0.073 0.000 0.724 63 K HN 0.070 nan 8.250 nan 0.000 0.446 64 V N 1.560 121.381 119.914 -0.154 0.000 2.488 64 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 64 V C 2.223 178.186 176.094 -0.219 0.000 1.046 64 V CA 1.144 63.274 62.300 -0.283 0.000 1.053 64 V CB -0.223 31.336 31.823 -0.440 0.000 0.679 64 V HN 0.305 nan 8.190 nan 0.000 0.458 65 L N -0.486 120.662 121.223 -0.126 0.000 2.141 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 65 L C 2.733 179.720 176.870 0.196 0.000 1.094 65 L CA 1.478 56.329 54.840 0.018 0.000 0.763 65 L CB -0.470 41.622 42.059 0.056 0.000 0.908 65 L HN 0.253 nan 8.230 nan 0.000 0.437 66 R N -0.391 120.101 120.500 -0.014 0.000 2.115 66 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 66 R C 1.609 177.918 176.300 0.014 0.000 1.100 66 R CA 0.855 56.830 56.100 -0.208 0.000 0.980 66 R CB -0.103 29.885 30.300 -0.520 0.000 0.875 66 R HN 0.430 nan 8.270 nan 0.000 0.445 67 N N -0.791 117.973 118.700 0.106 0.000 2.325 67 N HA 0.025 4.765 4.740 -0.000 0.000 0.182 67 N C 0.018 175.711 175.510 0.306 0.000 1.088 67 N CA 0.458 53.614 53.050 0.177 0.000 0.879 67 N CB 0.527 39.120 38.487 0.176 0.000 0.983 67 N HN 0.161 nan 8.380 nan 0.000 0.471 71 D N 0.652 121.089 120.400 0.061 0.000 2.408 71 D HA 0.097 4.737 4.640 -0.000 0.000 0.261 71 D C 0.073 176.461 176.300 0.148 0.000 1.190 71 D CA -0.453 53.606 54.000 0.097 0.000 0.910 71 D CB 0.676 41.500 40.800 0.040 0.000 1.097 71 D HN 0.194 nan 8.370 nan 0.000 0.522 72 Y N 5.105 125.447 120.300 0.070 0.000 2.145 72 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 72 Y C 2.299 178.235 175.900 0.058 0.000 1.145 72 Y CA 1.935 60.074 58.100 0.064 0.000 1.148 72 Y CB 0.045 38.539 38.460 0.056 0.000 0.981 72 Y HN 0.370 nan 8.280 nan 0.000 0.507 73 R N 0.604 121.153 120.500 0.082 0.000 2.222 73 R HA -0.352 3.988 4.340 -0.000 0.000 0.235 73 R C 2.297 178.530 176.300 -0.111 0.000 1.112 73 R CA 2.586 58.673 56.100 -0.022 0.000 0.897 73 R CB -1.156 29.178 30.300 0.058 0.000 0.882 73 R HN 0.512 nan 8.270 nan 0.000 0.429 74 A N -0.086 122.709 122.820 -0.041 0.000 1.972 74 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 74 A C 2.361 179.927 177.584 -0.030 0.000 1.169 74 A CA 1.637 53.657 52.037 -0.028 0.000 0.635 74 A CB -0.346 18.654 19.000 -0.001 0.000 0.810 74 A HN 0.316 nan 8.150 nan 0.000 0.446 75 V N 1.210 121.105 119.914 -0.032 0.000 2.343 75 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 75 V C 2.471 178.570 176.094 0.009 0.000 1.051 75 V CA 1.954 64.279 62.300 0.040 0.000 1.036 75 V CB -0.955 30.933 31.823 0.108 0.000 0.654 75 V HN 0.775 nan 8.190 nan 0.000 0.451 76 I N -2.383 118.091 120.570 -0.160 0.000 2.493 76 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 76 I C 2.356 178.437 176.117 -0.061 0.000 1.160 76 I CA 1.448 62.667 61.300 -0.136 0.000 1.445 76 I CB -0.555 37.264 38.000 -0.301 0.000 1.086 76 I HN 0.148 nan 8.210 nan 0.000 0.433 77 K N 1.581 121.945 120.400 -0.060 0.000 2.078 77 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 77 K C 2.328 178.919 176.600 -0.015 0.000 1.043 77 K CA 1.279 57.547 56.287 -0.031 0.000 0.960 77 K CB -0.369 32.113 32.500 -0.030 0.000 0.761 77 K HN 0.285 nan 8.250 nan 0.000 0.448 78 S N 1.212 116.907 115.700 -0.010 0.000 2.371 78 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 78 S C 2.150 176.744 174.600 -0.010 0.000 1.029 78 S CA 1.058 59.255 58.200 -0.006 0.000 0.978 78 S CB -0.044 63.156 63.200 0.001 0.000 0.833 78 S HN 0.176 nan 8.310 nan 0.000 0.466 79 I N -0.107 120.467 120.570 0.006 0.000 3.136 79 I HA 0.337 4.507 4.170 -0.000 0.000 0.262 79 I C 1.069 177.187 176.117 0.000 0.000 1.132 79 I CA 0.379 61.661 61.300 -0.030 0.000 1.450 79 I CB -0.373 37.579 38.000 -0.080 0.000 1.315 79 I HN 0.414 nan 8.210 nan 0.000 0.460 80 G N 1.380 110.233 108.800 0.089 0.000 2.721 80 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 80 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 80 G C 0.368 175.403 174.900 0.225 0.000 1.236 80 G CA -0.240 44.923 45.100 0.105 0.000 0.786 80 G HN 0.395 nan 8.290 nan 0.000 0.616 81 V N -1.063 118.976 119.914 0.208 0.000 2.594 81 V HA -0.073 4.047 4.120 -0.000 0.000 0.253 81 V C 2.358 178.577 176.094 0.208 0.000 1.069 81 V CA 2.777 65.231 62.300 0.257 0.000 1.082 81 V CB -0.878 31.032 31.823 0.146 0.000 0.680 81 V HN 0.985 nan 8.190 nan 0.000 0.469 82 D N 0.742 121.213 120.400 0.117 0.000 2.144 82 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 82 D C 2.087 178.411 176.300 0.041 0.000 0.984 82 D CA 1.648 55.689 54.000 0.068 0.000 0.834 82 D CB -0.352 40.468 40.800 0.033 0.000 0.955 82 D HN 0.514 nan 8.370 nan 0.000 0.465 83 K N -0.925 119.475 120.400 -0.000 0.000 2.186 83 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 83 K C 1.500 178.019 176.600 -0.134 0.000 1.052 83 K CA 0.333 56.555 56.287 -0.108 0.000 0.965 83 K CB -0.059 32.315 32.500 -0.209 0.000 0.746 83 K HN 0.059 nan 8.250 nan 0.000 0.457 84 F N 1.670 121.635 119.950 0.026 0.000 2.146 84 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 84 F C 2.330 178.206 175.800 0.128 0.000 1.096 84 F CA 1.325 59.362 58.000 0.063 0.000 1.275 84 F CB -0.188 38.926 39.000 0.191 0.000 1.008 84 F HN -0.062 nan 8.300 nan 0.000 0.480 85 K N 0.523 121.120 120.400 0.328 0.000 2.152 85 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 85 K C 2.221 178.912 176.600 0.151 0.000 1.048 85 K CA 1.402 57.847 56.287 0.264 0.000 0.933 85 K CB -0.094 32.508 32.500 0.169 0.000 0.721 85 K HN 0.118 nan 8.250 nan 0.000 0.447 86 K N 0.481 120.903 120.400 0.037 0.000 1.985 86 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 86 K C 1.959 178.492 176.600 -0.111 0.000 1.047 86 K CA 1.902 58.163 56.287 -0.043 0.000 0.932 86 K CB -0.158 32.299 32.500 -0.072 0.000 0.716 86 K HN 0.143 nan 8.250 nan 0.000 0.439 87 V N -1.050 118.712 119.914 -0.255 0.000 2.392 87 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 87 V C 2.032 177.846 176.094 -0.467 0.000 1.059 87 V CA 1.486 63.502 62.300 -0.474 0.000 1.051 87 V CB -1.272 29.985 31.823 -0.943 0.000 0.658 87 V HN 0.247 nan 8.190 nan 0.000 0.455 88 Y N 1.343 121.513 120.300 -0.217 0.000 2.352 88 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 88 Y C 2.839 178.769 175.900 0.050 0.000 1.136 88 Y CA 1.495 59.509 58.100 -0.144 0.000 1.227 88 Y CB -0.481 37.960 38.460 -0.033 0.000 0.991 88 Y HN 0.204 nan 8.280 nan 0.000 0.545 89 R N -0.930 119.672 120.500 0.170 0.000 2.075 89 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 89 R C 2.005 178.327 176.300 0.037 0.000 1.126 89 R CA 1.231 57.360 56.100 0.047 0.000 0.963 89 R CB -0.654 29.555 30.300 -0.153 0.000 0.858 89 R HN 0.267 nan 8.270 nan 0.000 0.435 90 L N 0.582 121.800 121.223 -0.008 0.000 2.240 90 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 90 L C 1.784 178.688 176.870 0.056 0.000 1.106 90 L CA 1.157 56.004 54.840 0.012 0.000 0.793 90 L CB -0.086 41.959 42.059 -0.023 0.000 0.927 90 L HN 0.040 nan 8.230 nan 0.000 0.446 91 L N -0.598 120.603 121.223 -0.037 0.000 2.131 91 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 91 L C 2.486 179.460 176.870 0.174 0.000 1.087 91 L CA 1.508 56.310 54.840 -0.063 0.000 0.767 91 L CB -0.891 40.717 42.059 -0.751 0.000 0.917 91 L HN 0.392 nan 8.230 nan 0.000 0.441 92 E N -0.814 119.508 120.200 0.203 0.000 2.077 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 92 E C 2.096 178.826 176.600 0.217 0.000 0.989 92 E CA 1.392 57.911 56.400 0.198 0.000 0.800 92 E CB 0.190 29.976 29.700 0.143 0.000 0.746 92 E HN 0.435 nan 8.360 nan 0.000 0.452 93 S N 0.961 116.779 115.700 0.197 0.000 2.348 93 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 93 S C 1.715 176.465 174.600 0.250 0.000 1.033 93 S CA 1.236 59.556 58.200 0.200 0.000 1.010 93 S CB -0.240 63.047 63.200 0.144 0.000 0.891 93 S HN 0.297 nan 8.310 nan 0.000 0.442 94 E N 1.358 121.740 120.200 0.304 0.000 2.110 94 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 94 E C 1.565 178.379 176.600 0.357 0.000 0.988 94 E CA 0.944 57.610 56.400 0.444 0.000 0.804 94 E CB -1.194 28.882 29.700 0.627 0.000 0.745 94 E HN 0.724 nan 8.360 nan 0.000 0.458 98 L N 1.149 122.272 121.223 -0.167 0.000 2.046 98 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 98 L C 1.836 178.497 176.870 -0.349 0.000 1.077 98 L CA 1.707 56.198 54.840 -0.581 0.000 0.747 98 L CB -0.621 40.805 42.059 -1.055 0.000 0.896 98 L HN 0.363 nan 8.230 nan 0.000 0.432 99 L N -0.393 120.638 121.223 -0.319 0.000 2.042 99 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 99 L C 2.735 179.429 176.870 -0.295 0.000 1.076 99 L CA 1.822 56.463 54.840 -0.331 0.000 0.749 99 L CB -1.367 40.420 42.059 -0.453 0.000 0.893 99 L HN 0.448 nan 8.230 nan 0.000 0.432 100 H N -1.179 117.812 119.070 -0.133 0.000 2.389 100 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 100 H C 2.108 177.355 175.328 -0.136 0.000 1.081 100 H CA 1.188 57.173 56.048 -0.105 0.000 1.345 100 H CB -0.266 29.456 29.762 -0.067 0.000 1.393 100 H HN 0.350 nan 8.280 nan 0.000 0.520 101 A N 1.365 124.129 122.820 -0.095 0.000 1.892 101 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 101 A C 2.673 180.084 177.584 -0.289 0.000 1.188 101 A CA 1.557 53.420 52.037 -0.289 0.000 0.631 101 A CB -0.928 17.727 19.000 -0.575 0.000 0.822 101 A HN 0.304 nan 8.150 nan 0.000 0.447 102 I N -0.374 120.073 120.570 -0.205 0.000 2.163 102 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 102 I C 3.000 179.100 176.117 -0.029 0.000 1.085 102 I CA 1.187 62.463 61.300 -0.040 0.000 1.347 102 I CB -0.418 37.571 38.000 -0.019 0.000 1.044 102 I HN 0.398 nan 8.210 nan 0.000 0.408 103 A N 0.439 123.236 122.820 -0.039 0.000 1.858 103 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 103 A C 2.194 179.779 177.584 0.002 0.000 1.190 103 A CA 2.009 54.041 52.037 -0.008 0.000 0.617 103 A CB -0.631 18.382 19.000 0.022 0.000 0.827 103 A HN 0.396 nan 8.150 nan 0.000 0.443 104 E N 0.377 120.576 120.200 -0.002 0.000 2.472 104 E HA -0.077 4.273 4.350 -0.000 0.000 0.200 104 E C -0.746 175.853 176.600 -0.002 0.000 1.046 104 E CA 0.777 57.176 56.400 -0.003 0.000 0.871 104 E CB -0.331 29.364 29.700 -0.008 0.000 0.806 104 E HN 0.723 nan 8.360 nan 0.000 0.533 105 N N -0.530 118.162 118.700 -0.012 0.000 2.710 105 N HA 0.169 4.909 4.740 -0.000 0.000 0.244 105 N C -2.429 173.106 175.510 0.041 0.000 1.321 105 N CA -1.115 51.944 53.050 0.015 0.000 0.758 105 N CB 1.815 40.292 38.487 -0.017 0.000 1.284 105 N HN -0.144 nan 8.380 nan 0.000 0.530 106 P HA -0.268 nan 4.420 nan 0.000 0.219 106 P C 0.219 177.582 177.300 0.104 0.000 1.161 106 P CA 1.573 64.713 63.100 0.066 0.000 0.909 106 P CB 0.109 31.845 31.700 0.060 0.000 0.793 107 N N -2.431 116.350 118.700 0.136 0.000 2.571 107 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 107 N C 0.108 175.697 175.510 0.131 0.000 1.154 107 N CA -0.375 52.812 53.050 0.228 0.000 0.907 107 N CB -0.427 38.167 38.487 0.179 0.000 0.977 107 N HN 0.131 nan 8.380 nan 0.000 0.449 108 F N 1.541 121.354 119.950 -0.228 0.000 2.472 108 F HA 0.186 4.713 4.527 -0.000 0.000 0.364 108 F C 0.396 176.134 175.800 -0.103 0.000 1.090 108 F CA -0.176 57.555 58.000 -0.449 0.000 1.188 108 F CB 0.165 38.873 39.000 -0.487 0.000 1.105 108 F HN -0.044 nan 8.300 nan 0.000 0.536 109 L N 7.498 128.496 121.223 -0.375 0.000 3.296 109 L HA -0.280 4.060 4.340 -0.000 0.000 0.512 109 L C 0.091 176.951 176.870 -0.016 0.000 1.304 109 L CA -0.175 54.567 54.840 -0.163 0.000 0.911 109 L CB -1.990 40.040 42.059 -0.048 0.000 1.851 109 L HN 0.659 nan 8.230 nan 0.000 0.764 110 F N 0.809 120.617 119.950 -0.236 0.000 2.149 110 F HA 0.022 4.549 4.527 -0.000 0.000 0.294 110 F C 1.807 177.501 175.800 -0.176 0.000 1.095 110 F CA 1.500 59.352 58.000 -0.247 0.000 1.276 110 F CB 0.389 39.096 39.000 -0.488 0.000 1.023 110 F HN 0.423 nan 8.300 nan 0.000 0.480 111 S N -1.183 114.505 115.700 -0.021 0.000 2.823 111 S HA 0.339 4.809 4.470 -0.000 0.000 0.316 111 S C 0.690 175.344 174.600 0.091 0.000 1.116 111 S CA -0.717 57.498 58.200 0.026 0.000 0.911 111 S CB 1.607 64.927 63.200 0.201 0.000 1.276 111 S HN 0.106 nan 8.310 nan 0.000 0.565 112 K N -0.603 119.869 120.400 0.121 0.000 2.366 112 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 112 K C 1.450 178.158 176.600 0.180 0.000 1.044 112 K CA 0.634 56.990 56.287 0.115 0.000 0.973 112 K CB -0.376 32.182 32.500 0.096 0.000 0.767 112 K HN 0.552 nan 8.250 nan 0.000 0.475 113 F N 2.739 122.771 119.950 0.136 0.000 2.269 113 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 113 F C 1.288 177.181 175.800 0.154 0.000 1.082 113 F CA 1.370 59.465 58.000 0.158 0.000 1.360 113 F CB 0.015 39.150 39.000 0.224 0.000 1.041 113 F HN 0.012 nan 8.300 nan 0.000 0.512 114 D N 0.202 120.646 120.400 0.073 0.000 2.350 114 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 114 D C 2.009 178.252 176.300 -0.095 0.000 0.968 114 D CA 0.561 54.523 54.000 -0.064 0.000 0.894 114 D CB -0.344 40.448 40.800 -0.014 0.000 0.909 114 D HN 0.403 nan 8.370 nan 0.000 0.520 115 R N 0.720 121.186 120.500 -0.057 0.000 2.341 115 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 115 R C 2.096 178.374 176.300 -0.037 0.000 1.082 115 R CA 0.763 56.852 56.100 -0.018 0.000 1.017 115 R CB -0.148 30.159 30.300 0.011 0.000 0.860 115 R HN 0.143 nan 8.270 nan 0.000 0.473 116 S N 0.009 115.614 115.700 -0.158 0.000 2.522 116 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 116 S C 1.762 176.337 174.600 -0.042 0.000 0.986 116 S CA 0.386 58.489 58.200 -0.163 0.000 0.929 116 S CB -0.167 62.782 63.200 -0.420 0.000 0.769 116 S HN 0.245 nan 8.310 nan 0.000 0.529 117 I N 1.203 121.793 120.570 0.034 0.000 2.546 117 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 117 I C 2.111 178.388 176.117 0.266 0.000 1.163 117 I CA 0.826 62.250 61.300 0.208 0.000 1.457 117 I CB -0.395 37.786 38.000 0.302 0.000 1.092 117 I HN 0.289 nan 8.210 nan 0.000 0.434 118 L N 0.616 121.975 121.223 0.227 0.000 2.131 118 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 118 L C 2.624 179.644 176.870 0.251 0.000 1.092 118 L CA 1.335 56.361 54.840 0.310 0.000 0.759 118 L CB -1.111 41.065 42.059 0.196 0.000 0.903 118 L HN 0.320 nan 8.230 nan 0.000 0.435 119 G N 0.191 109.070 108.800 0.132 0.000 2.501 119 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 119 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 119 G C 1.539 176.480 174.900 0.067 0.000 1.114 119 G CA 0.493 45.651 45.100 0.098 0.000 0.757 119 G HN 0.358 nan 8.290 nan 0.000 0.559 120 I N -0.785 119.744 120.570 -0.069 0.000 2.500 120 I HA 0.015 4.185 4.170 -0.000 0.000 0.252 120 I C 1.795 177.805 176.117 -0.178 0.000 1.142 120 I CA 0.654 61.815 61.300 -0.232 0.000 1.451 120 I CB -0.042 37.582 38.000 -0.627 0.000 1.093 120 I HN 0.123 nan 8.210 nan 0.000 0.430 121 F N -0.942 119.261 119.950 0.421 0.000 2.622 121 F HA 0.080 4.607 4.527 -0.000 0.000 0.288 121 F C 1.926 178.045 175.800 0.531 0.000 1.120 121 F CA 0.032 58.344 58.000 0.520 0.000 1.423 121 F CB -0.620 38.732 39.000 0.588 0.000 1.127 121 F HN -0.147 nan 8.300 nan 0.000 0.588 122 L N 1.150 122.674 121.223 0.500 0.000 2.043 122 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 122 L C -0.513 176.544 176.870 0.312 0.000 1.075 122 L CA 2.038 57.130 54.840 0.421 0.000 0.752 122 L CB -2.288 39.935 42.059 0.274 0.000 0.891 122 L HN 0.002 nan 8.230 nan 0.000 0.432 123 P HA -0.143 nan 4.420 nan 0.000 0.223 123 P C 0.955 178.092 177.300 -0.272 0.000 1.144 123 P CA 1.329 64.337 63.100 -0.154 0.000 0.783 123 P CB -0.018 31.450 31.700 -0.385 0.000 0.771 124 F N -4.380 115.744 119.950 0.290 0.000 2.688 124 F HA 0.322 4.849 4.527 -0.000 0.000 0.310 124 F C 1.412 177.703 175.800 0.818 0.000 1.098 124 F CA -0.203 58.044 58.000 0.412 0.000 1.228 124 F CB 0.002 39.067 39.000 0.109 0.000 1.042 124 F HN -0.155 nan 8.300 nan 0.000 0.557 125 F N -0.688 119.641 119.950 0.631 0.000 2.581 125 F HA 0.336 4.863 4.527 -0.000 0.000 0.278 125 F C 1.150 177.083 175.800 0.222 0.000 1.000 125 F CA -0.048 58.214 58.000 0.436 0.000 1.230 125 F CB -0.192 39.021 39.000 0.355 0.000 1.008 125 F HN -0.253 nan 8.300 nan 0.000 0.695 126 S N 1.930 117.680 115.700 0.083 0.000 2.510 126 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 126 S C 1.203 175.739 174.600 -0.107 0.000 1.284 126 S CA -0.309 57.827 58.200 -0.108 0.000 1.059 126 S CB 0.847 64.076 63.200 0.048 0.000 0.901 126 S HN 0.492 nan 8.310 nan 0.000 0.491 127 K N 4.577 124.736 120.400 -0.401 0.000 2.057 127 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 127 K C -1.053 175.415 176.600 -0.219 0.000 1.049 127 K CA 1.397 57.310 56.287 -0.624 0.000 0.931 127 K CB -0.934 30.971 32.500 -0.990 0.000 0.714 127 K HN 0.500 nan 8.250 nan 0.000 0.440 128 P HA -0.130 nan 4.420 nan 0.000 0.215 128 P C 0.560 177.901 177.300 0.068 0.000 1.157 128 P CA 0.778 63.864 63.100 -0.023 0.000 0.863 128 P CB 0.036 31.711 31.700 -0.041 0.000 0.787 135 I N 1.263 121.842 120.570 0.015 0.000 2.113 135 I HA -0.094 4.076 4.170 -0.000 0.000 0.238 135 I C 2.798 178.927 176.117 0.020 0.000 1.070 135 I CA 1.480 62.800 61.300 0.033 0.000 1.332 135 I CB -1.525 36.488 38.000 0.022 0.000 1.044 135 I HN 0.664 nan 8.210 nan 0.000 0.402 136 R N 1.026 121.530 120.500 0.006 0.000 2.096 136 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 136 R C 1.134 177.435 176.300 0.002 0.000 1.139 136 R CA 0.622 56.722 56.100 -0.000 0.000 0.952 136 R CB -0.826 29.472 30.300 -0.003 0.000 0.854 136 R HN 0.553 nan 8.270 nan 0.000 0.436 140 S N 0.160 115.861 115.700 0.001 0.000 2.406 140 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 140 S C 1.903 176.541 174.600 0.063 0.000 1.020 140 S CA 1.277 59.489 58.200 0.020 0.000 0.965 140 S CB -0.168 63.041 63.200 0.016 0.000 0.798 140 S HN 0.331 nan 8.310 nan 0.000 0.488 141 Q N 0.930 120.777 119.800 0.078 0.000 2.084 141 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 141 Q C 2.099 178.271 176.000 0.287 0.000 0.978 141 Q CA 1.637 57.540 55.803 0.167 0.000 0.844 141 Q CB -0.293 28.468 28.738 0.040 0.000 0.898 141 Q HN 0.670 nan 8.270 nan 0.000 0.426 142 I N 0.390 121.064 120.570 0.174 0.000 2.226 142 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 142 I C 2.285 178.432 176.117 0.050 0.000 1.100 142 I CA 1.106 62.454 61.300 0.081 0.000 1.374 142 I CB -0.211 37.717 38.000 -0.120 0.000 1.057 142 I HN 0.250 nan 8.210 nan 0.000 0.413 143 E N 1.187 121.406 120.200 0.031 0.000 2.051 143 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 143 E C 1.996 178.626 176.600 0.050 0.000 0.991 143 E CA 1.283 57.693 56.400 0.016 0.000 0.799 143 E CB -0.329 29.372 29.700 0.001 0.000 0.748 143 E HN 0.257 nan 8.360 nan 0.000 0.449 144 L N -0.331 120.946 121.223 0.090 0.000 1.990 144 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 144 L C 2.073 178.986 176.870 0.072 0.000 1.072 144 L CA 1.912 56.796 54.840 0.073 0.000 0.755 144 L CB -0.819 41.296 42.059 0.093 0.000 0.889 144 L HN 0.303 nan 8.230 nan 0.000 0.432 145 Y N -0.336 119.973 120.300 0.015 0.000 2.128 145 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 145 Y C 2.442 178.310 175.900 -0.053 0.000 1.154 145 Y CA 1.618 59.714 58.100 -0.006 0.000 1.149 145 Y CB -0.869 37.594 38.460 0.006 0.000 0.976 145 Y HN 0.334 nan 8.280 nan 0.000 0.505 146 G N -1.230 107.624 108.800 0.089 0.000 2.462 146 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 146 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 146 G C 1.647 176.543 174.900 -0.007 0.000 1.121 146 G CA 1.676 46.782 45.100 0.009 0.000 0.758 146 G HN 0.483 nan 8.290 nan 0.000 0.559 147 T N -1.694 112.855 114.554 -0.009 0.000 3.010 147 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 147 T C 2.149 176.824 174.700 -0.041 0.000 1.047 147 T CA 0.851 62.937 62.100 -0.024 0.000 1.140 147 T CB 0.028 68.883 68.868 -0.021 0.000 0.885 147 T HN 0.247 nan 8.240 nan 0.000 0.464 148 K N 0.478 120.838 120.400 -0.067 0.000 2.005 148 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 148 K C 2.187 178.732 176.600 -0.092 0.000 1.044 148 K CA 0.665 56.895 56.287 -0.096 0.000 0.942 148 K CB -0.440 31.968 32.500 -0.154 0.000 0.727 148 K HN 0.069 nan 8.250 nan 0.000 0.439 149 L N 1.437 122.600 121.223 -0.100 0.000 2.021 149 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 149 L C -1.019 175.837 176.870 -0.023 0.000 1.074 149 L CA 2.053 56.856 54.840 -0.061 0.000 0.760 149 L CB -1.316 40.736 42.059 -0.012 0.000 0.889 149 L HN 0.100 nan 8.230 nan 0.000 0.433 150 P HA -0.165 nan 4.420 nan 0.000 0.215 150 P C 0.604 177.897 177.300 -0.012 0.000 1.157 150 P CA 1.302 64.399 63.100 -0.006 0.000 0.874 150 P CB 0.049 31.743 31.700 -0.011 0.000 0.790 151 L N -0.740 120.468 121.223 -0.024 0.000 2.701 151 L HA 0.252 4.592 4.340 -0.000 0.000 0.237 151 L C 0.699 177.546 176.870 -0.039 0.000 1.204 151 L CA -0.040 54.785 54.840 -0.026 0.000 1.109 151 L CB 0.262 42.306 42.059 -0.025 0.000 1.409 151 L HN -0.009 nan 8.230 nan 0.000 0.428 152 L N 0.045 121.243 121.223 -0.042 0.000 3.923 152 L HA 0.222 4.562 4.340 -0.000 0.000 0.374 152 L C 0.565 177.396 176.870 -0.065 0.000 1.137 152 L CA 0.239 55.040 54.840 -0.065 0.000 1.351 152 L CB 0.275 42.276 42.059 -0.097 0.000 1.720 152 L HN 0.107 nan 8.230 nan 0.000 0.634 153 K N 2.163 122.541 120.400 -0.036 0.000 4.166 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.276 153 K C -0.222 176.343 176.600 -0.059 0.000 0.808 153 K CA 0.760 57.037 56.287 -0.017 0.000 0.717 153 K CB -1.915 30.584 32.500 -0.001 0.000 1.774 153 K HN 0.379 nan 8.250 nan 0.000 0.427 154 L N 1.197 122.338 121.223 -0.137 0.000 2.418 154 L HA 0.207 4.547 4.340 -0.000 0.000 0.265 154 L C 1.252 177.965 176.870 -0.261 0.000 1.143 154 L CA -0.434 54.170 54.840 -0.392 0.000 0.809 154 L CB 0.055 41.642 42.059 -0.786 0.000 1.124 154 L HN 0.412 nan 8.230 nan 0.000 0.456 155 F N -0.659 119.349 119.950 0.097 0.000 2.825 155 F HA -0.245 4.282 4.527 -0.000 0.000 0.358 155 F C 0.379 176.158 175.800 -0.035 0.000 0.639 155 F CA 0.144 58.155 58.000 0.018 0.000 1.153 155 F CB -2.370 36.655 39.000 0.041 0.000 1.610 155 F HN 0.135 nan 8.300 nan 0.000 0.305 159 D N 0.415 120.859 120.400 0.074 0.000 2.123 159 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 159 D C 1.662 178.020 176.300 0.098 0.000 0.992 159 D CA 1.875 55.921 54.000 0.076 0.000 0.833 159 D CB 0.024 40.857 40.800 0.055 0.000 0.954 159 D HN 0.811 nan 8.370 nan 0.000 0.455 160 E N 0.751 121.007 120.200 0.094 0.000 2.058 160 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 160 E C 0.549 177.242 176.600 0.156 0.000 0.997 160 E CA 0.819 57.282 56.400 0.105 0.000 0.801 160 E CB 0.202 29.951 29.700 0.082 0.000 0.746 160 E HN 0.350 nan 8.360 nan 0.000 0.450 164 F N 2.418 122.338 119.950 -0.049 0.000 2.027 164 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 164 F C 2.171 177.823 175.800 -0.246 0.000 1.129 164 F CA 1.910 59.789 58.000 -0.203 0.000 1.195 164 F CB -0.666 38.126 39.000 -0.346 0.000 0.960 164 F HN 0.086 nan 8.300 nan 0.000 0.485 165 Y N 0.439 120.631 120.300 -0.179 0.000 2.256 165 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 165 Y C 2.619 178.356 175.900 -0.273 0.000 1.155 165 Y CA 1.348 59.285 58.100 -0.272 0.000 1.203 165 Y CB -1.353 37.142 38.460 0.060 0.000 0.980 165 Y HN 0.230 nan 8.280 nan 0.000 0.530 166 A N 0.054 122.866 122.820 -0.013 0.000 1.933 166 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 166 A C 1.925 179.441 177.584 -0.114 0.000 1.175 166 A CA 2.116 54.136 52.037 -0.028 0.000 0.628 166 A CB -0.662 18.341 19.000 0.006 0.000 0.814 166 A HN 0.475 nan 8.150 nan 0.000 0.444 167 N N -0.626 117.940 118.700 -0.223 0.000 2.415 167 N HA 0.163 4.903 4.740 -0.000 0.000 0.176 167 N C 0.179 175.489 175.510 -0.332 0.000 1.042 167 N CA -0.088 52.819 53.050 -0.239 0.000 0.902 167 N CB -0.357 37.999 38.487 -0.219 0.000 0.986 167 N HN 0.440 nan 8.380 nan 0.000 0.447 168 L N 0.943 121.828 121.223 -0.563 0.000 2.667 168 L HA -0.174 4.166 4.340 -0.000 0.000 0.296 168 L C 1.294 177.997 176.870 -0.278 0.000 1.252 168 L CA 0.609 55.067 54.840 -0.636 0.000 0.891 168 L CB 0.430 41.854 42.059 -1.057 0.000 1.141 168 L HN 0.178 nan 8.230 nan 0.000 0.501 169 K N 0.632 120.954 120.400 -0.130 0.000 2.485 169 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 169 K C 0.401 177.119 176.600 0.196 0.000 1.352 169 K CA 0.698 57.019 56.287 0.056 0.000 0.953 169 K CB 0.960 33.465 32.500 0.008 0.000 1.387 169 K HN 0.795 nan 8.250 nan 0.000 0.512 170 T N -1.641 113.023 114.554 0.184 0.000 2.906 170 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 170 T C 1.374 176.283 174.700 0.348 0.000 1.075 170 T CA -0.810 61.432 62.100 0.237 0.000 1.005 170 T CB 1.406 70.352 68.868 0.129 0.000 1.136 170 T HN 0.013 nan 8.240 nan 0.000 0.498 171 I N -0.655 120.101 120.570 0.311 0.000 2.756 171 I HA -0.002 4.168 4.170 -0.000 0.000 0.262 171 I C 2.013 178.290 176.117 0.266 0.000 1.225 171 I CA 0.714 62.218 61.300 0.339 0.000 1.472 171 I CB -0.641 37.479 38.000 0.199 0.000 1.094 171 I HN 0.485 nan 8.210 nan 0.000 0.454 172 E N 1.575 121.884 120.200 0.182 0.000 2.015 172 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 172 E C 2.112 178.797 176.600 0.142 0.000 0.991 172 E CA 1.674 58.152 56.400 0.130 0.000 0.802 172 E CB -0.578 29.176 29.700 0.091 0.000 0.759 172 E HN 0.606 nan 8.360 nan 0.000 0.447 173 Q N 0.597 120.485 119.800 0.147 0.000 2.030 173 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 173 Q C 2.149 178.288 176.000 0.231 0.000 0.986 173 Q CA 1.647 57.540 55.803 0.150 0.000 0.843 173 Q CB -0.921 27.870 28.738 0.089 0.000 0.904 173 Q HN 0.327 nan 8.270 nan 0.000 0.420 174 Y N 1.079 121.452 120.300 0.123 0.000 2.081 174 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 174 Y C 1.870 177.888 175.900 0.197 0.000 1.163 174 Y CA 2.326 60.538 58.100 0.186 0.000 1.135 174 Y CB -0.593 37.986 38.460 0.198 0.000 0.970 174 Y HN 0.307 nan 8.280 nan 0.000 0.498 175 N N 0.420 119.208 118.700 0.147 0.000 2.205 175 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 175 N C 1.194 176.660 175.510 -0.074 0.000 1.015 175 N CA 1.662 54.700 53.050 -0.019 0.000 0.862 175 N CB -0.372 38.141 38.487 0.043 0.000 0.986 175 N HN 0.522 nan 8.380 nan 0.000 0.429 176 D N -0.718 119.684 120.400 0.004 0.000 2.183 176 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 176 D C 1.764 178.043 176.300 -0.036 0.000 0.962 176 D CA 0.303 54.294 54.000 -0.014 0.000 0.849 176 D CB -0.493 40.326 40.800 0.030 0.000 0.978 176 D HN 0.281 nan 8.370 nan 0.000 0.488 177 Y N 1.475 121.702 120.300 -0.122 0.000 2.207 177 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 177 Y C 2.144 177.884 175.900 -0.266 0.000 1.156 177 Y CA 1.203 59.197 58.100 -0.177 0.000 1.182 177 Y CB -0.129 38.264 38.460 -0.112 0.000 0.979 177 Y HN -0.125 nan 8.280 nan 0.000 0.521 178 V N 0.143 119.879 119.914 -0.296 0.000 2.725 178 V HA -0.054 4.066 4.120 -0.000 0.000 0.247 178 V C 2.429 178.343 176.094 -0.300 0.000 1.058 178 V CA 1.594 63.678 62.300 -0.361 0.000 1.080 178 V CB -0.421 31.121 31.823 -0.469 0.000 0.713 178 V HN 0.407 nan 8.190 nan 0.000 0.465 179 R N 0.214 120.562 120.500 -0.253 0.000 2.127 179 R HA -0.222 4.117 4.340 -0.000 0.000 0.238 179 R C 1.869 178.069 176.300 -0.166 0.000 1.134 179 R CA 2.103 58.089 56.100 -0.191 0.000 0.975 179 R CB -0.424 29.794 30.300 -0.136 0.000 0.865 179 R HN 0.706 nan 8.270 nan 0.000 0.447 180 D N -0.115 120.168 120.400 -0.194 0.000 2.378 180 D HA -0.029 4.611 4.640 -0.000 0.000 0.227 180 D C 0.269 176.442 176.300 -0.210 0.000 1.012 180 D CA 0.226 54.112 54.000 -0.191 0.000 0.905 180 D CB 0.087 40.752 40.800 -0.224 0.000 0.895 180 D HN 0.185 nan 8.370 nan 0.000 0.532 181 L N 0.000 121.091 121.223 -0.220 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 181 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 181 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502