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 1qsn_1_A DATA FIRST_RESID 49 DATA SEQUENCE LDFDILTNDG THRNMKLLID LKNIFSRQLP KMPKEYIVKL VFDRHHESMV DATA SEQUENCE ILKNKQKVIG GICFRQYKPQ RFAEVAFLAV TANEQVRGYG TRLMNKFKDH DATA SEQUENCE MQKQNIEYLL TYADNFAIGY FKKQGFTKEH RMPQEKWKGY IKDYDGGTLM DATA SEQUENCE ECYIHPYVDY GR 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 49 L HA 0.000 nan 4.340 nan 0.000 0.249 49 L C 0.000 176.742 176.870 -0.214 0.000 1.165 49 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 49 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 50 D N 3.345 123.579 120.400 -0.277 0.000 2.228 50 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 50 D C -0.775 175.294 176.300 -0.385 0.000 0.995 50 D CA -0.062 53.836 54.000 -0.171 0.000 0.903 50 D CB 1.936 42.696 40.800 -0.066 0.000 1.205 50 D HN 0.175 nan 8.370 nan 0.000 0.459 51 F N 1.469 121.420 119.950 0.002 0.000 2.359 51 F HA 0.220 4.747 4.527 -0.000 0.000 0.370 51 F C 0.090 175.898 175.800 0.013 0.000 1.077 51 F CA -0.786 57.222 58.000 0.013 0.000 1.136 51 F CB 0.917 39.941 39.000 0.040 0.000 1.387 51 F HN -0.129 nan 8.300 nan 0.000 0.468 52 D N 2.341 122.797 120.400 0.093 0.000 2.269 52 D HA 0.353 4.992 4.640 -0.000 0.000 0.244 52 D C 0.090 176.423 176.300 0.055 0.000 0.992 52 D CA -0.413 53.627 54.000 0.067 0.000 0.894 52 D CB 2.389 43.206 40.800 0.029 0.000 1.248 52 D HN 0.070 nan 8.370 nan 0.000 0.468 53 I N 1.707 122.301 120.570 0.040 0.000 2.452 53 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 53 I C 0.134 176.269 176.117 0.031 0.000 1.079 53 I CA -0.382 60.944 61.300 0.044 0.000 1.387 53 I CB 0.171 38.195 38.000 0.040 0.000 1.404 53 I HN 0.173 nan 8.210 nan 0.000 0.522 54 L N 8.073 129.305 121.223 0.015 0.000 2.255 54 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 54 L C 0.280 177.132 176.870 -0.030 0.000 1.046 54 L CA 0.187 55.017 54.840 -0.017 0.000 0.816 54 L CB 0.789 42.820 42.059 -0.046 0.000 1.197 54 L HN 0.529 nan 8.230 nan 0.000 0.427 55 T N 3.688 118.233 114.554 -0.015 0.000 2.832 55 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 55 T C 0.309 174.996 174.700 -0.021 0.000 0.968 55 T CA -0.162 61.929 62.100 -0.014 0.000 1.107 55 T CB 0.315 69.185 68.868 0.004 0.000 0.916 55 T HN 0.508 nan 8.240 nan 0.000 0.517 56 N N 3.062 121.746 118.700 -0.026 0.000 2.868 56 N HA 0.072 4.812 4.740 -0.000 0.000 0.252 56 N C 0.061 175.579 175.510 0.014 0.000 1.130 56 N CA -0.824 52.224 53.050 -0.003 0.000 1.026 56 N CB 0.196 38.678 38.487 -0.010 0.000 1.335 56 N HN 0.567 nan 8.380 nan 0.000 0.516 57 D N 1.222 121.628 120.400 0.010 0.000 2.424 57 D HA 0.182 4.822 4.640 -0.000 0.000 0.220 57 D C 1.043 177.339 176.300 -0.006 0.000 1.150 57 D CA -0.175 53.827 54.000 0.003 0.000 0.831 57 D CB -0.512 40.289 40.800 0.001 0.000 0.981 57 D HN 0.392 nan 8.370 nan 0.000 0.500 58 G N 0.681 109.481 108.800 0.000 0.000 2.179 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 58 G C 0.398 175.245 174.900 -0.089 0.000 1.010 58 G CA 0.766 45.846 45.100 -0.033 0.000 0.736 58 G HN 0.792 nan 8.290 nan 0.000 0.513 59 T N -3.704 110.811 114.554 -0.065 0.000 2.929 59 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 59 T C 1.274 175.925 174.700 -0.082 0.000 1.014 59 T CA -0.127 61.919 62.100 -0.090 0.000 1.051 59 T CB 1.384 70.243 68.868 -0.016 0.000 1.028 59 T HN 0.201 nan 8.240 nan 0.000 0.485 60 H N 0.898 119.974 119.070 0.011 0.000 2.352 60 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 60 H C 2.387 177.721 175.328 0.010 0.000 1.097 60 H CA 2.122 58.175 56.048 0.009 0.000 1.311 60 H CB -0.000 29.763 29.762 0.002 0.000 1.377 60 H HN 0.690 nan 8.280 nan 0.000 0.504 61 R N 0.973 121.549 120.500 0.127 0.000 2.070 61 R HA -0.105 4.234 4.340 -0.000 0.000 0.233 61 R C 1.946 178.270 176.300 0.040 0.000 1.137 61 R CA 1.740 57.879 56.100 0.066 0.000 0.945 61 R CB -0.080 30.247 30.300 0.045 0.000 0.845 61 R HN 0.400 nan 8.270 nan 0.000 0.430 62 N N -0.509 118.210 118.700 0.030 0.000 2.216 62 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 62 N C 1.731 177.262 175.510 0.036 0.000 1.017 62 N CA 1.031 54.091 53.050 0.017 0.000 0.861 62 N CB -0.006 38.486 38.487 0.008 0.000 0.986 62 N HN 0.208 nan 8.380 nan 0.000 0.428 63 M N 1.385 121.023 119.600 0.063 0.000 2.159 63 M HA -0.105 4.374 4.480 -0.000 0.000 0.263 63 M C 2.083 178.456 176.300 0.121 0.000 1.063 63 M CA 1.264 56.640 55.300 0.127 0.000 1.110 63 M CB -0.891 31.764 32.600 0.091 0.000 1.374 63 M HN 0.090 nan 8.290 nan 0.000 0.411 64 K N 0.564 121.012 120.400 0.079 0.000 2.097 64 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 64 K C 1.915 178.530 176.600 0.025 0.000 1.050 64 K CA 0.946 57.267 56.287 0.056 0.000 0.938 64 K CB 0.015 32.543 32.500 0.046 0.000 0.718 64 K HN 0.297 nan 8.250 nan 0.000 0.442 65 L N 0.714 121.941 121.223 0.006 0.000 2.109 65 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 65 L C 2.292 179.123 176.870 -0.066 0.000 1.086 65 L CA 0.306 55.124 54.840 -0.037 0.000 0.760 65 L CB -0.334 41.699 42.059 -0.043 0.000 0.910 65 L HN 0.200 nan 8.230 nan 0.000 0.437 66 L N -0.115 121.078 121.223 -0.050 0.000 2.093 66 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 66 L C 2.428 179.273 176.870 -0.042 0.000 1.085 66 L CA 1.829 56.583 54.840 -0.144 0.000 0.755 66 L CB -0.726 41.172 42.059 -0.268 0.000 0.904 66 L HN 0.244 nan 8.230 nan 0.000 0.435 67 I N -0.414 120.235 120.570 0.132 0.000 2.252 67 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 67 I C 2.129 178.258 176.117 0.020 0.000 1.102 67 I CA 0.949 62.346 61.300 0.163 0.000 1.385 67 I CB -0.307 37.774 38.000 0.134 0.000 1.064 67 I HN 0.209 nan 8.210 nan 0.000 0.414 68 D N 0.901 121.286 120.400 -0.025 0.000 2.123 68 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 68 D C 2.138 178.353 176.300 -0.142 0.000 0.992 68 D CA 1.102 55.062 54.000 -0.068 0.000 0.833 68 D CB -0.273 40.486 40.800 -0.069 0.000 0.954 68 D HN 0.204 nan 8.370 nan 0.000 0.455 69 L N 1.152 122.246 121.223 -0.214 0.000 2.093 69 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 69 L C 2.055 178.595 176.870 -0.551 0.000 1.085 69 L CA 1.492 56.075 54.840 -0.427 0.000 0.755 69 L CB -0.466 41.317 42.059 -0.461 0.000 0.904 69 L HN -0.049 nan 8.230 nan 0.000 0.435 70 K N 0.785 121.020 120.400 -0.275 0.000 2.097 70 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 70 K C 1.575 178.149 176.600 -0.042 0.000 1.049 70 K CA 1.928 58.161 56.287 -0.091 0.000 0.933 70 K CB -0.381 32.174 32.500 0.092 0.000 0.717 70 K HN 0.535 nan 8.250 nan 0.000 0.442 71 N N 0.311 118.978 118.700 -0.055 0.000 2.244 71 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 71 N C 2.016 177.505 175.510 -0.034 0.000 1.016 71 N CA 0.906 53.939 53.050 -0.028 0.000 0.866 71 N CB -0.016 38.456 38.487 -0.025 0.000 0.980 71 N HN 0.156 nan 8.380 nan 0.000 0.430 72 I N 0.280 120.793 120.570 -0.094 0.000 2.252 72 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 72 I C 1.631 177.783 176.117 0.059 0.000 1.102 72 I CA 1.093 62.356 61.300 -0.060 0.000 1.385 72 I CB -0.263 37.654 38.000 -0.139 0.000 1.064 72 I HN 0.156 nan 8.210 nan 0.000 0.414 73 F N 1.076 120.983 119.950 -0.072 0.000 2.095 73 F HA -0.311 4.216 4.527 -0.001 0.000 0.298 73 F C 3.019 178.735 175.800 -0.140 0.000 1.104 73 F CA 1.320 59.245 58.000 -0.124 0.000 1.232 73 F CB -0.390 38.459 39.000 -0.253 0.000 0.987 73 F HN 0.201 nan 8.300 nan 0.000 0.475 74 S N 0.525 116.271 115.700 0.076 0.000 2.356 74 S HA -0.272 4.198 4.470 -0.000 0.000 0.223 74 S C 1.919 176.530 174.600 0.019 0.000 1.032 74 S CA 1.196 59.400 58.200 0.006 0.000 1.005 74 S CB -0.618 62.582 63.200 -0.000 0.000 0.867 74 S HN 0.216 nan 8.310 nan 0.000 0.449 75 R N 1.484 121.998 120.500 0.025 0.000 2.105 75 R HA 0.017 4.357 4.340 -0.000 0.000 0.239 75 R C 2.238 178.554 176.300 0.026 0.000 1.135 75 R CA 1.778 57.889 56.100 0.018 0.000 0.967 75 R CB -0.849 29.458 30.300 0.012 0.000 0.861 75 R HN 0.435 nan 8.270 nan 0.000 0.442 76 Q N -0.459 119.371 119.800 0.050 0.000 2.398 76 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 76 Q C 0.056 176.089 176.000 0.054 0.000 0.932 76 Q CA 0.549 56.384 55.803 0.054 0.000 0.916 76 Q CB 0.586 29.377 28.738 0.089 0.000 1.024 76 Q HN 0.331 nan 8.270 nan 0.000 0.504 77 L N 2.526 123.775 121.223 0.044 0.000 2.679 77 L HA 0.219 4.559 4.340 -0.000 0.000 0.238 77 L C -1.533 175.350 176.870 0.021 0.000 1.330 77 L CA -1.084 53.778 54.840 0.037 0.000 0.935 77 L CB 1.171 43.235 42.059 0.008 0.000 1.243 77 L HN -0.097 nan 8.230 nan 0.000 0.484 78 P HA -0.203 nan 4.420 nan 0.000 0.218 78 P C 0.953 178.262 177.300 0.015 0.000 1.146 78 P CA 1.301 64.410 63.100 0.015 0.000 0.813 78 P CB 0.337 32.044 31.700 0.012 0.000 0.778 79 K N -1.588 118.825 120.400 0.022 0.000 2.525 79 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 79 K C 0.900 177.508 176.600 0.013 0.000 1.029 79 K CA 0.090 56.386 56.287 0.015 0.000 1.029 79 K CB -0.244 32.267 32.500 0.018 0.000 0.814 79 K HN 0.155 nan 8.250 nan 0.000 0.503 80 M N 1.305 120.921 119.600 0.026 0.000 2.209 80 M HA 0.218 4.698 4.480 -0.000 0.000 0.355 80 M C -2.500 173.826 176.300 0.044 0.000 1.171 80 M CA -2.542 52.788 55.300 0.051 0.000 1.069 80 M CB 1.195 33.834 32.600 0.066 0.000 1.622 80 M HN -0.276 nan 8.290 nan 0.000 0.459 81 P HA 0.071 nan 4.420 nan 0.000 0.266 81 P C -0.120 177.235 177.300 0.092 0.000 1.215 81 P CA 0.091 63.230 63.100 0.065 0.000 0.763 81 P CB 0.531 32.269 31.700 0.062 0.000 0.806 82 K N 4.107 124.535 120.400 0.047 0.000 2.113 82 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 82 K C 1.679 178.312 176.600 0.055 0.000 1.047 82 K CA 1.424 57.729 56.287 0.030 0.000 0.928 82 K CB 0.036 32.547 32.500 0.018 0.000 0.716 82 K HN 0.484 nan 8.250 nan 0.000 0.446 83 E N -0.020 120.225 120.200 0.075 0.000 2.268 83 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 83 E C 1.696 178.382 176.600 0.143 0.000 0.995 83 E CA 0.999 57.450 56.400 0.084 0.000 0.836 83 E CB -0.382 29.360 29.700 0.071 0.000 0.763 83 E HN 0.517 nan 8.360 nan 0.000 0.491 84 Y N 1.400 121.723 120.300 0.038 0.000 2.286 84 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 84 Y C 2.187 178.154 175.900 0.112 0.000 1.124 84 Y CA 1.033 59.179 58.100 0.077 0.000 1.178 84 Y CB -0.146 38.363 38.460 0.083 0.000 1.010 84 Y HN -0.077 nan 8.280 nan 0.000 0.536 85 I N -1.238 119.324 120.570 -0.015 0.000 2.226 85 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 85 I C 2.226 178.341 176.117 -0.003 0.000 1.100 85 I CA 1.167 62.337 61.300 -0.216 0.000 1.374 85 I CB -0.594 37.194 38.000 -0.354 0.000 1.057 85 I HN 0.039 nan 8.210 nan 0.000 0.413 86 V N 1.168 121.131 119.914 0.082 0.000 2.332 86 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 86 V C 2.568 178.806 176.094 0.240 0.000 1.055 86 V CA 2.068 64.507 62.300 0.231 0.000 1.038 86 V CB -0.663 31.226 31.823 0.110 0.000 0.651 86 V HN 0.420 nan 8.190 nan 0.000 0.450 87 K N -0.194 120.255 120.400 0.082 0.000 2.002 87 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 87 K C 2.134 178.707 176.600 -0.044 0.000 1.048 87 K CA 1.679 57.989 56.287 0.038 0.000 0.930 87 K CB -0.203 32.313 32.500 0.026 0.000 0.714 87 K HN 0.368 nan 8.250 nan 0.000 0.438 88 L N 0.549 121.645 121.223 -0.212 0.000 2.005 88 L HA -0.163 4.176 4.340 -0.000 0.000 0.207 88 L C 2.461 179.104 176.870 -0.379 0.000 1.072 88 L CA 0.974 55.509 54.840 -0.508 0.000 0.744 88 L CB -0.609 41.063 42.059 -0.646 0.000 0.895 88 L HN 0.071 nan 8.230 nan 0.000 0.433 89 V N -0.275 119.574 119.914 -0.108 0.000 2.324 89 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 89 V C 1.863 177.757 176.094 -0.333 0.000 1.060 89 V CA 1.989 64.193 62.300 -0.161 0.000 1.042 89 V CB -0.606 31.107 31.823 -0.183 0.000 0.650 89 V HN 0.284 nan 8.190 nan 0.000 0.450 90 F N 0.025 119.949 119.950 -0.043 0.000 2.693 90 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 90 F C 0.971 176.745 175.800 -0.043 0.000 1.097 90 F CA -0.975 57.004 58.000 -0.036 0.000 1.330 90 F CB -0.324 38.656 39.000 -0.034 0.000 1.067 90 F HN 0.310 nan 8.300 nan 0.000 0.565 91 D N 0.515 120.955 120.400 0.067 0.000 2.383 91 D HA 0.023 4.662 4.640 -0.000 0.000 0.248 91 D C 1.455 177.755 176.300 0.001 0.000 1.170 91 D CA -0.629 53.394 54.000 0.038 0.000 0.977 91 D CB 0.572 41.394 40.800 0.037 0.000 1.120 91 D HN 0.319 nan 8.370 nan 0.000 0.481 92 R N -0.222 120.206 120.500 -0.120 0.000 2.285 92 R HA -0.087 4.252 4.340 -0.000 0.000 0.213 92 R C 0.717 176.860 176.300 -0.262 0.000 1.068 92 R CA 0.972 56.940 56.100 -0.221 0.000 1.004 92 R CB -0.427 29.682 30.300 -0.319 0.000 0.873 92 R HN 0.449 nan 8.270 nan 0.000 0.467 93 H N -0.791 118.315 119.070 0.061 0.000 2.654 93 H HA 0.198 4.753 4.556 -0.000 0.000 0.264 93 H C -0.065 175.158 175.328 -0.175 0.000 0.954 93 H CA 0.015 56.029 56.048 -0.058 0.000 1.199 93 H CB 0.126 29.830 29.762 -0.097 0.000 1.446 93 H HN 0.271 nan 8.280 nan 0.000 0.516 94 H N 0.691 119.731 119.070 -0.050 0.000 2.496 94 H HA 0.425 4.981 4.556 -0.000 0.000 0.342 94 H C 0.114 175.274 175.328 -0.281 0.000 1.170 94 H CA -0.218 55.731 56.048 -0.165 0.000 1.274 94 H CB 1.491 31.178 29.762 -0.126 0.000 1.538 94 H HN 0.146 nan 8.280 nan 0.000 0.542 95 E N 0.173 120.101 120.200 -0.454 0.000 2.393 95 E HA 0.575 4.925 4.350 -0.000 0.000 0.273 95 E C -1.030 175.191 176.600 -0.633 0.000 0.918 95 E CA -1.025 55.028 56.400 -0.579 0.000 0.773 95 E CB 2.449 31.684 29.700 -0.774 0.000 1.275 95 E HN 0.410 nan 8.360 nan 0.000 0.451 96 S N 1.465 117.017 115.700 -0.246 0.000 2.538 96 S HA 0.467 4.937 4.470 -0.000 0.000 0.288 96 S C -0.966 173.722 174.600 0.146 0.000 1.108 96 S CA -0.693 57.505 58.200 -0.003 0.000 0.971 96 S CB 1.284 64.470 63.200 -0.023 0.000 1.041 96 S HN 0.506 nan 8.310 nan 0.000 0.483 97 M N 4.748 124.517 119.600 0.282 0.000 2.167 97 M HA 0.611 5.091 4.480 -0.000 0.000 0.333 97 M C -0.959 175.427 176.300 0.144 0.000 1.030 97 M CA -0.709 54.723 55.300 0.220 0.000 0.963 97 M CB 0.701 33.465 32.600 0.272 0.000 1.589 97 M HN 0.570 nan 8.290 nan 0.000 0.431 98 V N 3.299 123.252 119.914 0.065 0.000 2.881 98 V HA 0.629 4.749 4.120 -0.000 0.000 0.316 98 V C -0.447 175.599 176.094 -0.080 0.000 1.070 98 V CA -0.817 61.476 62.300 -0.012 0.000 0.976 98 V CB 1.803 33.581 31.823 -0.076 0.000 1.038 98 V HN 0.861 nan 8.190 nan 0.000 0.446 99 I N 3.451 123.918 120.570 -0.172 0.000 2.291 99 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 99 I C -0.713 175.189 176.117 -0.359 0.000 1.050 99 I CA -0.307 60.737 61.300 -0.427 0.000 1.245 99 I CB 1.219 38.981 38.000 -0.397 0.000 1.405 99 I HN 0.415 nan 8.210 nan 0.000 0.478 100 L N 7.851 128.856 121.223 -0.364 0.000 2.272 100 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 100 L C -0.033 176.680 176.870 -0.261 0.000 1.032 100 L CA -0.222 54.471 54.840 -0.246 0.000 0.810 100 L CB 1.114 43.072 42.059 -0.168 0.000 1.205 100 L HN 0.447 nan 8.230 nan 0.000 0.422 101 K N 4.545 124.818 120.400 -0.211 0.000 2.240 101 K HA 0.314 4.633 4.320 -0.000 0.000 0.271 101 K C -0.074 176.459 176.600 -0.112 0.000 1.018 101 K CA -0.257 55.922 56.287 -0.180 0.000 0.874 101 K CB 0.369 32.766 32.500 -0.172 0.000 1.098 101 K HN 0.671 nan 8.250 nan 0.000 0.458 102 N N 3.765 122.411 118.700 -0.090 0.000 2.776 102 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 102 N C -1.124 174.354 175.510 -0.054 0.000 1.111 102 N CA 1.260 54.275 53.050 -0.057 0.000 0.711 102 N CB -0.925 37.536 38.487 -0.044 0.000 1.065 102 N HN 0.880 nan 8.380 nan 0.000 0.556 103 K N -1.264 119.096 120.400 -0.066 0.000 3.035 103 K HA -0.320 4.000 4.320 -0.000 0.000 0.262 103 K C 1.180 177.751 176.600 -0.048 0.000 1.024 103 K CA 1.729 57.983 56.287 -0.055 0.000 0.748 103 K CB -1.267 31.213 32.500 -0.035 0.000 1.247 103 K HN 0.864 nan 8.250 nan 0.000 0.482 104 Q N -1.801 117.965 119.800 -0.058 0.000 1.773 104 Q HA 0.102 4.442 4.340 -0.000 0.000 0.185 104 Q C -0.107 175.859 176.000 -0.057 0.000 0.660 104 Q CA -0.565 55.209 55.803 -0.048 0.000 0.761 104 Q CB 0.374 29.091 28.738 -0.036 0.000 1.213 104 Q HN 0.165 nan 8.270 nan 0.000 0.399 105 K N 1.996 122.354 120.400 -0.071 0.000 2.265 105 K HA 0.515 4.835 4.320 -0.000 0.000 0.267 105 K C -1.037 175.500 176.600 -0.105 0.000 0.994 105 K CA -0.522 55.719 56.287 -0.077 0.000 0.860 105 K CB 1.974 34.434 32.500 -0.067 0.000 1.099 105 K HN 0.020 nan 8.250 nan 0.000 0.448 106 V N 6.949 126.801 119.914 -0.103 0.000 2.530 106 V HA 0.130 4.250 4.120 -0.000 0.000 0.282 106 V C 0.948 176.968 176.094 -0.124 0.000 1.048 106 V CA -0.083 62.140 62.300 -0.128 0.000 0.997 106 V CB 0.889 32.633 31.823 -0.132 0.000 0.987 106 V HN 0.824 nan 8.190 nan 0.000 0.477 107 I N 1.494 121.978 120.570 -0.144 0.000 4.147 107 I HA 0.780 4.949 4.170 -0.000 0.000 0.329 107 I C 0.538 176.612 176.117 -0.072 0.000 1.424 107 I CA 0.036 61.272 61.300 -0.106 0.000 1.127 107 I CB 0.692 38.614 38.000 -0.130 0.000 1.128 107 I HN 0.678 nan 8.210 nan 0.000 0.417 108 G N -0.127 108.615 108.800 -0.096 0.000 2.313 108 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 108 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 108 G C -1.029 173.847 174.900 -0.040 0.000 1.356 108 G CA -0.126 44.954 45.100 -0.033 0.000 0.833 108 G HN 0.610 nan 8.290 nan 0.000 0.552 109 G N -1.461 107.381 108.800 0.069 0.000 2.322 109 G HA2 0.615 4.575 3.960 -0.000 0.000 0.295 109 G HA3 0.615 4.575 3.960 -0.000 0.000 0.295 109 G C -1.989 173.102 174.900 0.319 0.000 1.369 109 G CA 0.052 45.223 45.100 0.118 0.000 0.821 109 G HN 1.579 nan 8.290 nan 0.000 0.536 110 I N -0.351 120.406 120.570 0.312 0.000 2.569 110 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 110 I C -0.818 175.517 176.117 0.363 0.000 1.088 110 I CA -0.845 60.640 61.300 0.309 0.000 1.047 110 I CB 1.595 39.597 38.000 0.003 0.000 1.237 110 I HN 0.802 nan 8.210 nan 0.000 0.421 111 C N 8.394 127.918 119.300 0.373 0.000 2.329 111 C HA 0.822 5.282 4.460 -0.000 0.000 0.329 111 C C -0.530 174.571 174.990 0.186 0.000 1.275 111 C CA -0.418 58.760 59.018 0.266 0.000 1.726 111 C CB -0.119 27.850 27.740 0.381 0.000 2.291 111 C HN 0.670 nan 8.230 nan 0.000 0.514 112 F N 3.367 123.352 119.950 0.059 0.000 2.664 112 F HA 0.761 5.287 4.527 -0.000 0.000 0.317 112 F C -0.751 175.043 175.800 -0.011 0.000 1.108 112 F CA -1.218 56.806 58.000 0.039 0.000 0.957 112 F CB 1.211 40.265 39.000 0.090 0.000 1.365 112 F HN 0.622 nan 8.300 nan 0.000 0.475 113 R N 1.704 122.245 120.500 0.070 0.000 2.502 113 R HA 0.369 4.708 4.340 -0.000 0.000 0.300 113 R C -1.579 174.764 176.300 0.071 0.000 0.984 113 R CA -0.514 55.459 56.100 -0.211 0.000 0.882 113 R CB 1.832 31.768 30.300 -0.607 0.000 1.180 113 R HN 0.948 nan 8.270 nan 0.000 0.444 114 Q N 3.140 122.953 119.800 0.021 0.000 2.243 114 Q HA 0.185 4.524 4.340 -0.000 0.000 0.252 114 Q C -1.162 174.696 176.000 -0.236 0.000 0.909 114 Q CA -0.280 55.559 55.803 0.061 0.000 0.922 114 Q CB 1.553 30.358 28.738 0.112 0.000 1.215 114 Q HN 0.540 nan 8.270 nan 0.000 0.427 115 Y N 1.889 122.039 120.300 -0.250 0.000 2.836 115 Y HA 0.175 4.724 4.550 -0.001 0.000 0.359 115 Y C 0.858 176.504 175.900 -0.423 0.000 1.060 115 Y CA -0.491 57.346 58.100 -0.438 0.000 1.161 115 Y CB 0.341 38.243 38.460 -0.931 0.000 1.225 115 Y HN 0.589 nan 8.280 nan 0.000 0.621 116 K N 0.661 120.971 120.400 -0.150 0.000 2.032 116 K HA -0.230 4.090 4.320 -0.000 0.000 0.218 116 K C -0.728 175.799 176.600 -0.122 0.000 1.054 116 K CA 2.269 58.490 56.287 -0.110 0.000 0.941 116 K CB -1.201 31.259 32.500 -0.067 0.000 0.720 116 K HN 0.402 nan 8.250 nan 0.000 0.449 117 P HA -0.182 nan 4.420 nan 0.000 0.216 117 P C 0.956 178.174 177.300 -0.138 0.000 1.153 117 P CA 1.475 64.516 63.100 -0.097 0.000 0.858 117 P CB 0.064 31.724 31.700 -0.066 0.000 0.789 118 Q N -1.601 118.037 119.800 -0.270 0.000 2.378 118 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 118 Q C 0.194 176.112 176.000 -0.136 0.000 0.954 118 Q CA 0.353 55.986 55.803 -0.282 0.000 0.901 118 Q CB -0.302 28.060 28.738 -0.626 0.000 0.981 118 Q HN 0.107 nan 8.270 nan 0.000 0.483 119 R N -0.445 119.958 120.500 -0.162 0.000 3.418 119 R HA -0.154 4.186 4.340 -0.000 0.000 0.274 119 R C -1.144 175.225 176.300 0.114 0.000 1.108 119 R CA 0.766 56.848 56.100 -0.030 0.000 0.741 119 R CB -2.719 27.597 30.300 0.028 0.000 1.223 119 R HN 0.311 nan 8.270 nan 0.000 0.434 120 F N -2.658 117.340 119.950 0.080 0.000 2.668 120 F HA 0.862 5.388 4.527 -0.001 0.000 0.309 120 F C -1.151 174.746 175.800 0.162 0.000 1.117 120 F CA -1.146 56.915 58.000 0.101 0.000 0.951 120 F CB 1.383 40.431 39.000 0.081 0.000 1.323 120 F HN 0.010 nan 8.300 nan 0.000 0.451 121 A N 1.273 124.408 122.820 0.525 0.000 2.454 121 A HA 0.691 5.011 4.320 -0.000 0.000 0.302 121 A C -1.514 176.352 177.584 0.470 0.000 1.079 121 A CA -0.706 51.633 52.037 0.503 0.000 0.731 121 A CB 1.758 20.988 19.000 0.384 0.000 1.299 121 A HN 0.963 nan 8.150 nan 0.000 0.413 122 E N 1.237 121.715 120.200 0.463 0.000 2.179 122 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 122 E C -1.313 175.427 176.600 0.234 0.000 0.945 122 E CA -0.573 55.997 56.400 0.284 0.000 0.792 122 E CB 1.573 31.442 29.700 0.282 0.000 1.125 122 E HN 0.411 nan 8.360 nan 0.000 0.397 123 V N 4.418 124.399 119.914 0.112 0.000 2.455 123 V HA 0.185 4.305 4.120 -0.000 0.000 0.273 123 V C 0.900 176.938 176.094 -0.094 0.000 1.045 123 V CA 0.424 62.739 62.300 0.025 0.000 0.976 123 V CB 0.676 32.450 31.823 -0.082 0.000 0.993 123 V HN 0.912 nan 8.190 nan 0.000 0.475 124 A N 5.259 127.982 122.820 -0.162 0.000 1.859 124 A HA 0.425 4.744 4.320 -0.000 0.000 0.212 124 A C 0.458 177.471 177.584 -0.952 0.000 1.238 124 A CA 0.856 52.551 52.037 -0.568 0.000 0.613 124 A CB 0.109 18.778 19.000 -0.551 0.000 0.904 124 A HN 0.608 nan 8.150 nan 0.000 0.457 125 F N -1.826 117.974 119.950 -0.250 0.000 2.588 125 F HA 0.638 5.165 4.527 -0.000 0.000 0.310 125 F C -0.791 174.752 175.800 -0.428 0.000 1.082 125 F CA -1.013 56.639 58.000 -0.581 0.000 0.929 125 F CB 2.250 40.377 39.000 -1.454 0.000 1.254 125 F HN 0.141 nan 8.300 nan 0.000 0.455 126 L N 2.647 123.846 121.223 -0.039 0.000 2.470 126 L HA 0.973 5.313 4.340 -0.000 0.000 0.268 126 L C -1.373 175.647 176.870 0.251 0.000 0.964 126 L CA -0.370 54.586 54.840 0.193 0.000 0.839 126 L CB 1.610 43.789 42.059 0.201 0.000 1.276 126 L HN 0.828 nan 8.230 nan 0.000 0.403 127 A N 3.642 126.708 122.820 0.410 0.000 2.597 127 A HA 0.802 5.122 4.320 -0.000 0.000 0.292 127 A C -2.021 175.690 177.584 0.211 0.000 1.057 127 A CA -0.511 51.701 52.037 0.292 0.000 0.674 127 A CB 1.594 20.819 19.000 0.376 0.000 1.278 127 A HN 0.640 nan 8.150 nan 0.000 0.416 128 V N 0.753 120.749 119.914 0.137 0.000 2.656 128 V HA 0.592 4.712 4.120 -0.000 0.000 0.307 128 V C 0.721 176.861 176.094 0.077 0.000 1.051 128 V CA -0.397 61.972 62.300 0.114 0.000 0.893 128 V CB 1.880 33.793 31.823 0.150 0.000 0.999 128 V HN 1.087 nan 8.190 nan 0.000 0.426 129 T N 3.455 118.039 114.554 0.050 0.000 2.934 129 T HA 0.219 4.569 4.350 -0.000 0.000 0.306 129 T C 1.463 176.186 174.700 0.039 0.000 1.042 129 T CA 0.551 62.669 62.100 0.029 0.000 1.145 129 T CB 0.939 69.811 68.868 0.006 0.000 0.982 129 T HN 1.011 nan 8.240 nan 0.000 0.544 130 A N 5.106 127.939 122.820 0.022 0.000 1.896 130 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 130 A C 2.060 179.654 177.584 0.017 0.000 1.206 130 A CA 2.258 54.302 52.037 0.013 0.000 0.647 130 A CB -0.721 18.280 19.000 0.001 0.000 0.828 130 A HN 0.991 nan 8.150 nan 0.000 0.455 131 N N -0.768 117.944 118.700 0.021 0.000 2.571 131 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 131 N C 0.313 175.853 175.510 0.048 0.000 1.154 131 N CA 0.902 53.966 53.050 0.025 0.000 0.907 131 N CB -0.021 38.477 38.487 0.019 0.000 0.977 131 N HN 0.570 nan 8.380 nan 0.000 0.449 132 E N 0.109 120.355 120.200 0.076 0.000 2.676 132 E HA 0.134 4.484 4.350 -0.000 0.000 0.222 132 E C -0.135 176.537 176.600 0.121 0.000 0.968 132 E CA -0.131 56.359 56.400 0.150 0.000 1.090 132 E CB 0.741 30.584 29.700 0.238 0.000 1.066 132 E HN 0.490 nan 8.360 nan 0.000 0.496 133 Q N 0.217 120.050 119.800 0.055 0.000 2.382 133 Q HA 0.191 4.531 4.340 -0.000 0.000 0.229 133 Q C 0.526 176.509 176.000 -0.029 0.000 1.006 133 Q CA -0.158 55.661 55.803 0.026 0.000 0.916 133 Q CB 1.406 30.149 28.738 0.008 0.000 1.235 133 Q HN -0.127 nan 8.270 nan 0.000 0.512 134 V N 0.684 120.579 119.914 -0.031 0.000 5.767 134 V HA -0.305 3.815 4.120 -0.000 0.000 0.311 134 V C 0.318 176.347 176.094 -0.109 0.000 0.532 134 V CA 1.554 63.825 62.300 -0.048 0.000 0.659 134 V CB -2.006 29.795 31.823 -0.036 0.000 0.353 134 V HN 0.898 nan 8.190 nan 0.000 1.082 135 R N -0.494 119.880 120.500 -0.210 0.000 2.538 135 R HA 0.462 4.802 4.340 -0.000 0.000 0.372 135 R C 1.516 177.578 176.300 -0.397 0.000 0.950 135 R CA 0.384 56.262 56.100 -0.369 0.000 1.168 135 R CB 1.393 31.313 30.300 -0.633 0.000 1.542 135 R HN 1.048 nan 8.270 nan 0.000 0.536 136 G N 0.678 109.366 108.800 -0.186 0.000 2.176 136 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.253 136 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.253 136 G C 0.647 175.619 174.900 0.120 0.000 0.979 136 G CA 0.383 45.465 45.100 -0.030 0.000 0.641 136 G HN 0.431 nan 8.290 nan 0.000 0.530 137 Y N 0.358 120.745 120.300 0.145 0.000 2.145 137 Y HA -0.023 4.527 4.550 -0.000 0.000 0.286 137 Y C 3.099 179.144 175.900 0.241 0.000 1.145 137 Y CA 0.904 59.127 58.100 0.205 0.000 1.148 137 Y CB -0.327 38.219 38.460 0.144 0.000 0.981 137 Y HN 0.316 nan 8.280 nan 0.000 0.507 138 G N -0.600 108.413 108.800 0.355 0.000 2.442 138 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 138 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 138 G C 1.635 176.712 174.900 0.295 0.000 1.141 138 G CA 1.627 46.912 45.100 0.308 0.000 0.763 138 G HN 0.290 nan 8.290 nan 0.000 0.554 139 T N 0.326 115.027 114.554 0.244 0.000 2.857 139 T HA -0.026 4.323 4.350 -0.000 0.000 0.266 139 T C 2.499 177.286 174.700 0.144 0.000 1.048 139 T CA 0.909 63.115 62.100 0.177 0.000 1.139 139 T CB -0.090 68.849 68.868 0.118 0.000 0.874 139 T HN 0.244 nan 8.240 nan 0.000 0.455 140 R N 0.294 120.887 120.500 0.155 0.000 2.115 140 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 140 R C 2.297 178.518 176.300 -0.131 0.000 1.111 140 R CA 0.737 56.851 56.100 0.024 0.000 0.976 140 R CB -0.422 29.948 30.300 0.117 0.000 0.870 140 R HN 0.224 nan 8.270 nan 0.000 0.445 141 L N 0.388 121.696 121.223 0.142 0.000 2.027 141 L HA -0.115 4.224 4.340 -0.000 0.000 0.206 141 L C 2.205 179.181 176.870 0.175 0.000 1.074 141 L CA 1.706 56.672 54.840 0.211 0.000 0.745 141 L CB -0.406 41.892 42.059 0.399 0.000 0.898 141 L HN 0.090 nan 8.230 nan 0.000 0.433 142 M N 0.015 119.748 119.600 0.221 0.000 2.159 142 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 142 M C 1.891 178.317 176.300 0.211 0.000 1.063 142 M CA 1.647 57.118 55.300 0.285 0.000 1.110 142 M CB -0.758 32.022 32.600 0.300 0.000 1.374 142 M HN 0.357 nan 8.290 nan 0.000 0.411 143 N N 0.111 118.875 118.700 0.108 0.000 2.142 143 N HA -0.138 4.601 4.740 -0.000 0.000 0.186 143 N C 1.674 177.193 175.510 0.015 0.000 1.023 143 N CA 1.113 54.202 53.050 0.065 0.000 0.852 143 N CB -0.396 38.110 38.487 0.032 0.000 0.998 143 N HN 0.411 nan 8.380 nan 0.000 0.424 144 K N 0.511 120.870 120.400 -0.068 0.000 2.097 144 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 144 K C 1.984 178.615 176.600 0.051 0.000 1.049 144 K CA 0.535 56.770 56.287 -0.087 0.000 0.933 144 K CB -0.459 31.865 32.500 -0.293 0.000 0.717 144 K HN 0.207 nan 8.250 nan 0.000 0.442 145 F N 2.155 122.079 119.950 -0.043 0.000 2.134 145 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 145 F C 2.105 177.852 175.800 -0.088 0.000 1.097 145 F CA 1.488 59.450 58.000 -0.062 0.000 1.264 145 F CB 0.124 39.097 39.000 -0.046 0.000 1.001 145 F HN -0.087 nan 8.300 nan 0.000 0.479 146 K N -0.046 120.196 120.400 -0.264 0.000 2.097 146 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 146 K C 1.698 178.066 176.600 -0.386 0.000 1.049 146 K CA 1.832 57.818 56.287 -0.501 0.000 0.933 146 K CB -0.450 31.746 32.500 -0.506 0.000 0.717 146 K HN 0.351 nan 8.250 nan 0.000 0.442 147 D N 0.414 120.730 120.400 -0.139 0.000 2.084 147 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 147 D C 2.018 178.267 176.300 -0.086 0.000 0.990 147 D CA 1.205 55.183 54.000 -0.036 0.000 0.826 147 D CB 0.011 40.826 40.800 0.025 0.000 0.971 147 D HN 0.244 nan 8.370 nan 0.000 0.453 148 H N -0.283 118.681 119.070 -0.176 0.000 2.352 148 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 148 H C 1.883 177.058 175.328 -0.255 0.000 1.097 148 H CA 1.324 57.276 56.048 -0.162 0.000 1.311 148 H CB -0.040 29.661 29.762 -0.102 0.000 1.377 148 H HN 0.198 nan 8.280 nan 0.000 0.504 149 M N 0.768 120.079 119.600 -0.481 0.000 2.159 149 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 149 M C 2.465 178.524 176.300 -0.401 0.000 1.063 149 M CA 1.290 56.265 55.300 -0.543 0.000 1.110 149 M CB -1.095 31.065 32.600 -0.734 0.000 1.374 149 M HN 0.437 nan 8.290 nan 0.000 0.411 150 Q N 0.729 120.322 119.800 -0.345 0.000 2.096 150 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 150 Q C 1.811 177.691 176.000 -0.201 0.000 0.982 150 Q CA 1.690 57.347 55.803 -0.243 0.000 0.850 150 Q CB 0.073 28.732 28.738 -0.132 0.000 0.901 150 Q HN 0.451 nan 8.270 nan 0.000 0.422 151 K N -0.323 119.953 120.400 -0.207 0.000 2.211 151 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 151 K C 1.814 178.285 176.600 -0.214 0.000 1.050 151 K CA 0.781 56.962 56.287 -0.177 0.000 0.945 151 K CB 0.189 32.598 32.500 -0.151 0.000 0.732 151 K HN 0.216 nan 8.250 nan 0.000 0.451 152 Q N 0.589 120.203 119.800 -0.309 0.000 2.415 152 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 152 Q C -0.182 175.716 176.000 -0.170 0.000 0.946 152 Q CA 0.219 55.869 55.803 -0.255 0.000 0.951 152 Q CB 0.064 28.608 28.738 -0.324 0.000 1.026 152 Q HN 0.263 nan 8.270 nan 0.000 0.510 153 N N 0.144 118.743 118.700 -0.168 0.000 2.780 153 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 153 N C -1.229 174.201 175.510 -0.134 0.000 1.102 153 N CA 0.195 53.164 53.050 -0.135 0.000 0.697 153 N CB -0.877 37.553 38.487 -0.096 0.000 1.028 153 N HN 0.103 nan 8.380 nan 0.000 0.554 154 I N 0.953 121.419 120.570 -0.172 0.000 2.336 154 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 154 I C 1.537 177.535 176.117 -0.197 0.000 0.991 154 I CA -0.102 61.113 61.300 -0.142 0.000 1.227 154 I CB 1.500 39.410 38.000 -0.150 0.000 1.366 154 I HN 0.313 nan 8.210 nan 0.000 0.466 155 E N 5.049 125.165 120.200 -0.140 0.000 2.276 155 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 155 E C -0.728 175.583 176.600 -0.481 0.000 0.983 155 E CA 0.671 56.884 56.400 -0.312 0.000 0.861 155 E CB 0.543 30.125 29.700 -0.196 0.000 0.817 155 E HN 0.560 nan 8.360 nan 0.000 0.485 156 Y N -0.483 119.816 120.300 -0.001 0.000 2.534 156 Y HA 0.423 4.973 4.550 -0.000 0.000 0.345 156 Y C -0.703 175.174 175.900 -0.039 0.000 1.031 156 Y CA -0.979 57.105 58.100 -0.028 0.000 1.022 156 Y CB 1.648 40.110 38.460 0.003 0.000 1.292 156 Y HN -0.179 nan 8.280 nan 0.000 0.459 157 L N 4.146 125.390 121.223 0.034 0.000 2.322 157 L HA 0.654 4.993 4.340 -0.000 0.000 0.281 157 L C -0.996 175.908 176.870 0.056 0.000 1.014 157 L CA -0.672 54.206 54.840 0.064 0.000 0.815 157 L CB 1.678 43.740 42.059 0.005 0.000 1.247 157 L HN 0.461 nan 8.230 nan 0.000 0.421 158 L N 2.004 123.258 121.223 0.052 0.000 2.354 158 L HA 0.762 5.101 4.340 -0.000 0.000 0.269 158 L C -0.357 176.427 176.870 -0.143 0.000 1.005 158 L CA -0.347 54.399 54.840 -0.157 0.000 0.819 158 L CB 2.460 44.256 42.059 -0.437 0.000 1.311 158 L HN 0.534 nan 8.230 nan 0.000 0.423 159 T N 0.511 114.869 114.554 -0.326 0.000 3.012 159 T HA 0.435 4.785 4.350 -0.000 0.000 0.330 159 T C -1.426 172.975 174.700 -0.499 0.000 1.321 159 T CA -0.379 61.457 62.100 -0.440 0.000 1.067 159 T CB 0.771 69.170 68.868 -0.781 0.000 1.235 159 T HN 0.257 nan 8.240 nan 0.000 0.479 160 Y N 1.843 121.980 120.300 -0.272 0.000 2.301 160 Y HA 0.641 5.191 4.550 -0.000 0.000 0.325 160 Y C 0.727 176.499 175.900 -0.213 0.000 1.203 160 Y CA 0.053 58.039 58.100 -0.191 0.000 1.255 160 Y CB 1.382 39.775 38.460 -0.112 0.000 1.232 160 Y HN 0.839 nan 8.280 nan 0.000 0.501 161 A N 2.252 125.085 122.820 0.023 0.000 2.556 161 A HA 0.685 5.005 4.320 -0.000 0.000 0.294 161 A C -1.820 175.779 177.584 0.026 0.000 1.091 161 A CA -0.568 51.472 52.037 0.006 0.000 0.704 161 A CB 1.941 20.950 19.000 0.016 0.000 1.300 161 A HN 0.603 nan 8.150 nan 0.000 0.406 162 D N -0.336 120.057 120.400 -0.013 0.000 2.736 162 D HA 0.442 5.082 4.640 -0.000 0.000 0.223 162 D C 0.430 176.716 176.300 -0.024 0.000 1.231 162 D CA 0.264 54.263 54.000 -0.003 0.000 0.818 162 D CB 1.089 41.892 40.800 0.005 0.000 1.587 162 D HN 0.798 nan 8.370 nan 0.000 0.463 163 N N -0.151 118.561 118.700 0.021 0.000 1.156 163 N HA -0.403 4.337 4.740 -0.000 0.000 0.125 163 N C 1.304 176.849 175.510 0.058 0.000 0.726 163 N CA 2.022 55.111 53.050 0.064 0.000 0.887 163 N CB -1.052 37.506 38.487 0.118 0.000 1.163 163 N HN 0.499 nan 8.380 nan 0.000 0.564 164 F N 0.648 120.625 119.950 0.045 0.000 2.126 164 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 164 F C 2.246 178.089 175.800 0.072 0.000 1.096 164 F CA 1.649 59.677 58.000 0.047 0.000 1.255 164 F CB -0.851 38.161 39.000 0.020 0.000 0.997 164 F HN 0.375 nan 8.300 nan 0.000 0.479 165 A N 1.390 123.378 122.820 -1.387 0.000 2.032 165 A HA -0.148 4.171 4.320 -0.000 0.000 0.221 165 A C 2.332 179.794 177.584 -0.204 0.000 1.165 165 A CA 2.021 53.415 52.037 -1.072 0.000 0.645 165 A CB -1.369 17.234 19.000 -0.662 0.000 0.807 165 A HN 0.646 nan 8.150 nan 0.000 0.453 166 I N -0.699 119.820 120.570 -0.085 0.000 2.163 166 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 166 I C 2.749 178.909 176.117 0.073 0.000 1.081 166 I CA 1.239 62.571 61.300 0.054 0.000 1.353 166 I CB -0.813 37.212 38.000 0.041 0.000 1.054 166 I HN 0.398 nan 8.210 nan 0.000 0.407 167 G N -0.137 108.696 108.800 0.056 0.000 2.422 167 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 167 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 167 G C 1.652 176.586 174.900 0.057 0.000 1.146 167 G CA 0.612 45.759 45.100 0.078 0.000 0.769 167 G HN 0.352 nan 8.290 nan 0.000 0.547 168 Y N 0.735 120.981 120.300 -0.089 0.000 2.128 168 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 168 Y C 2.332 178.076 175.900 -0.260 0.000 1.154 168 Y CA 1.646 59.635 58.100 -0.185 0.000 1.149 168 Y CB -0.336 37.909 38.460 -0.357 0.000 0.976 168 Y HN 0.196 nan 8.280 nan 0.000 0.505 169 F N 0.215 120.122 119.950 -0.071 0.000 2.325 169 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 169 F C 2.225 178.028 175.800 0.005 0.000 1.090 169 F CA 1.192 59.092 58.000 -0.167 0.000 1.392 169 F CB -0.214 38.563 39.000 -0.371 0.000 1.053 169 F HN -0.072 nan 8.300 nan 0.000 0.521 170 K N 0.227 120.718 120.400 0.153 0.000 2.057 170 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 170 K C 1.810 178.459 176.600 0.081 0.000 1.049 170 K CA 1.281 57.653 56.287 0.142 0.000 0.931 170 K CB -0.151 32.405 32.500 0.094 0.000 0.714 170 K HN -0.004 nan 8.250 nan 0.000 0.440 171 K N 0.725 121.112 120.400 -0.022 0.000 2.362 171 K HA -0.052 4.267 4.320 -0.000 0.000 0.200 171 K C 1.542 178.113 176.600 -0.048 0.000 1.046 171 K CA 0.960 57.211 56.287 -0.061 0.000 0.952 171 K CB 0.159 32.574 32.500 -0.143 0.000 0.753 171 K HN 0.088 nan 8.250 nan 0.000 0.466 172 Q N -0.890 118.904 119.800 -0.011 0.000 2.320 172 Q HA 0.226 4.565 4.340 -0.000 0.000 0.201 172 Q C 0.736 176.894 176.000 0.263 0.000 0.910 172 Q CA 0.648 56.525 55.803 0.123 0.000 0.946 172 Q CB 0.982 29.837 28.738 0.195 0.000 1.062 172 Q HN 0.411 nan 8.270 nan 0.000 0.503 173 G N 0.424 109.348 108.800 0.206 0.000 2.176 173 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 173 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 173 G C -0.138 174.813 174.900 0.086 0.000 0.986 173 G CA -0.435 44.736 45.100 0.118 0.000 0.643 173 G HN 0.249 nan 8.290 nan 0.000 0.522 174 F N 2.023 122.021 119.950 0.079 0.000 2.382 174 F HA 0.632 5.159 4.527 -0.000 0.000 0.331 174 F C 1.154 176.987 175.800 0.056 0.000 1.121 174 F CA 0.483 58.518 58.000 0.058 0.000 1.183 174 F CB 1.585 40.622 39.000 0.062 0.000 1.207 174 F HN 0.228 nan 8.300 nan 0.000 0.555 175 T N -1.656 113.022 114.554 0.207 0.000 2.906 175 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 175 T C 0.362 175.162 174.700 0.167 0.000 1.075 175 T CA -1.016 61.176 62.100 0.153 0.000 1.005 175 T CB 2.048 70.982 68.868 0.111 0.000 1.136 175 T HN 0.581 nan 8.240 nan 0.000 0.498 176 K N 0.037 120.515 120.400 0.130 0.000 2.167 176 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 176 K C 0.896 177.551 176.600 0.092 0.000 1.052 176 K CA 0.563 56.915 56.287 0.107 0.000 0.956 176 K CB 0.143 32.669 32.500 0.044 0.000 0.735 176 K HN 0.666 nan 8.250 nan 0.000 0.451 177 E N 1.294 121.549 120.200 0.092 0.000 2.316 177 E HA 0.033 4.383 4.350 -0.000 0.000 0.275 177 E C -0.988 175.735 176.600 0.204 0.000 1.029 177 E CA -0.093 56.338 56.400 0.053 0.000 0.871 177 E CB 0.513 30.233 29.700 0.034 0.000 1.022 177 E HN 0.217 nan 8.360 nan 0.000 0.418 178 H N 2.865 121.912 119.070 -0.039 0.000 2.463 178 H HA 0.228 4.783 4.556 -0.000 0.000 0.332 178 H C 0.791 176.075 175.328 -0.073 0.000 1.127 178 H CA -0.699 55.307 56.048 -0.071 0.000 1.238 178 H CB 1.596 31.304 29.762 -0.090 0.000 1.478 178 H HN 0.562 nan 8.280 nan 0.000 0.499 179 R N 2.515 123.028 120.500 0.021 0.000 2.282 179 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 179 R C 0.355 176.590 176.300 -0.109 0.000 0.909 179 R CA -0.080 56.006 56.100 -0.023 0.000 1.039 179 R CB 0.602 30.892 30.300 -0.018 0.000 1.015 179 R HN 0.429 nan 8.270 nan 0.000 0.513 180 M N 3.014 122.417 119.600 -0.329 0.000 2.185 180 M HA 0.328 4.807 4.480 -0.000 0.000 0.357 180 M C -2.163 174.025 176.300 -0.187 0.000 1.260 180 M CA -2.062 52.916 55.300 -0.537 0.000 1.124 180 M CB 1.067 32.970 32.600 -1.161 0.000 1.600 180 M HN -0.107 nan 8.290 nan 0.000 0.467 181 P HA -0.049 nan 4.420 nan 0.000 0.260 181 P C -0.003 177.244 177.300 -0.087 0.000 1.185 181 P CA 0.299 63.357 63.100 -0.070 0.000 0.763 181 P CB 0.420 32.086 31.700 -0.056 0.000 0.776 182 Q N 4.201 123.953 119.800 -0.080 0.000 2.096 182 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 182 Q C 1.507 177.121 176.000 -0.643 0.000 0.993 182 Q CA 1.781 57.438 55.803 -0.242 0.000 0.862 182 Q CB -0.046 28.593 28.738 -0.165 0.000 0.915 182 Q HN 0.510 nan 8.270 nan 0.000 0.416 183 E N -0.106 119.877 120.200 -0.363 0.000 2.510 183 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 183 E C 1.060 177.538 176.600 -0.205 0.000 1.072 183 E CA 0.658 56.874 56.400 -0.306 0.000 0.883 183 E CB 0.047 29.649 29.700 -0.163 0.000 0.818 183 E HN 0.274 nan 8.360 nan 0.000 0.548 184 K N 0.711 120.993 120.400 -0.196 0.000 2.137 184 K HA -0.020 4.299 4.320 -0.000 0.000 0.202 184 K C 2.020 178.683 176.600 0.104 0.000 1.052 184 K CA 1.278 57.558 56.287 -0.012 0.000 0.961 184 K CB -0.438 32.077 32.500 0.025 0.000 0.741 184 K HN 0.505 nan 8.250 nan 0.000 0.452 185 W N 1.683 122.924 121.300 -0.098 0.000 2.872 185 W HA 0.258 4.917 4.660 -0.001 0.000 0.266 185 W C 0.284 176.855 176.519 0.087 0.000 1.276 185 W CA -0.599 56.641 57.345 -0.176 0.000 1.471 185 W CB -0.335 28.740 29.460 -0.642 0.000 1.071 185 W HN -0.171 nan 8.180 nan 0.000 0.619 186 K N 1.720 121.755 120.400 -0.609 0.000 2.453 186 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 186 K C 1.143 177.666 176.600 -0.127 0.000 1.045 186 K CA 1.616 57.566 56.287 -0.562 0.000 1.059 186 K CB -0.083 31.972 32.500 -0.743 0.000 0.901 186 K HN 0.337 nan 8.250 nan 0.000 0.475 187 G N 3.504 112.256 108.800 -0.080 0.000 2.213 187 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 187 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 187 G C 0.277 174.995 174.900 -0.304 0.000 0.992 187 G CA 0.221 45.199 45.100 -0.203 0.000 0.632 187 G HN 0.677 nan 8.290 nan 0.000 0.511 188 Y N -0.043 120.316 120.300 0.098 0.000 2.594 188 Y HA 0.544 5.093 4.550 -0.000 0.000 0.283 188 Y C 1.614 177.582 175.900 0.114 0.000 1.140 188 Y CA -0.069 58.103 58.100 0.120 0.000 1.261 188 Y CB 0.579 39.072 38.460 0.055 0.000 1.358 188 Y HN 0.199 nan 8.280 nan 0.000 0.513 189 I N 1.645 122.406 120.570 0.319 0.000 2.336 189 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 189 I C -0.089 176.207 176.117 0.299 0.000 0.991 189 I CA -0.849 60.611 61.300 0.267 0.000 1.227 189 I CB 1.414 39.483 38.000 0.116 0.000 1.366 189 I HN -0.029 nan 8.210 nan 0.000 0.466 190 K N 3.916 124.417 120.400 0.167 0.000 2.489 190 K HA -0.069 4.251 4.320 -0.000 0.000 0.278 190 K C -0.263 176.264 176.600 -0.121 0.000 1.000 190 K CA 0.202 56.419 56.287 -0.117 0.000 1.012 190 K CB 0.358 32.597 32.500 -0.435 0.000 0.903 190 K HN 0.421 nan 8.250 nan 0.000 0.485 191 D N 4.072 124.405 120.400 -0.112 0.000 2.485 191 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 191 D C -1.377 174.861 176.300 -0.103 0.000 1.112 191 D CA -0.277 53.796 54.000 0.122 0.000 0.911 191 D CB -0.036 40.937 40.800 0.288 0.000 1.019 191 D HN 0.259 nan 8.370 nan 0.000 0.516 192 Y N 1.782 122.125 120.300 0.072 0.000 2.320 192 Y HA 0.226 4.776 4.550 -0.000 0.000 0.334 192 Y C 1.544 177.457 175.900 0.022 0.000 1.055 192 Y CA -0.755 57.308 58.100 -0.061 0.000 1.143 192 Y CB 1.316 39.590 38.460 -0.310 0.000 1.193 192 Y HN 0.254 nan 8.280 nan 0.000 0.477 193 D N 2.552 123.051 120.400 0.165 0.000 2.269 193 D HA -0.078 4.561 4.640 -0.000 0.000 0.208 193 D C 1.948 178.306 176.300 0.096 0.000 0.963 193 D CA 1.027 55.098 54.000 0.119 0.000 0.864 193 D CB 0.049 40.897 40.800 0.080 0.000 0.936 193 D HN 0.960 nan 8.370 nan 0.000 0.505 194 G N 0.353 109.199 108.800 0.077 0.000 2.744 194 G HA2 0.138 4.098 3.960 -0.000 0.000 0.211 194 G HA3 0.138 4.098 3.960 -0.000 0.000 0.211 194 G C 0.793 175.706 174.900 0.022 0.000 1.143 194 G CA 0.403 45.520 45.100 0.028 0.000 0.788 194 G HN 0.301 nan 8.290 nan 0.000 0.534 195 G N -1.356 107.482 108.800 0.063 0.000 2.568 195 G HA2 0.492 4.452 3.960 -0.000 0.000 0.313 195 G HA3 0.492 4.452 3.960 -0.000 0.000 0.313 195 G C -1.077 173.963 174.900 0.234 0.000 1.227 195 G CA -0.390 44.785 45.100 0.125 0.000 0.979 195 G HN -0.034 nan 8.290 nan 0.000 0.486 196 T N 1.174 115.846 114.554 0.197 0.000 2.753 196 T HA 0.300 4.649 4.350 -0.000 0.000 0.297 196 T C -0.321 174.389 174.700 0.017 0.000 0.981 196 T CA -0.185 61.976 62.100 0.102 0.000 0.956 196 T CB 0.952 69.851 68.868 0.052 0.000 0.936 196 T HN 0.326 nan 8.240 nan 0.000 0.463 197 L N 5.826 126.981 121.223 -0.113 0.000 2.313 197 L HA 0.505 4.844 4.340 -0.000 0.000 0.282 197 L C -0.417 176.389 176.870 -0.105 0.000 1.092 197 L CA 0.357 54.934 54.840 -0.438 0.000 0.831 197 L CB -0.035 41.672 42.059 -0.587 0.000 1.159 197 L HN 0.627 nan 8.230 nan 0.000 0.442 198 M N 4.980 124.450 119.600 -0.217 0.000 2.528 198 M HA 0.514 4.994 4.480 -0.000 0.000 0.321 198 M C -0.610 175.621 176.300 -0.115 0.000 1.153 198 M CA -0.583 54.688 55.300 -0.049 0.000 0.951 198 M CB 2.169 34.760 32.600 -0.016 0.000 1.705 198 M HN 0.644 nan 8.290 nan 0.000 0.451 199 E N 0.720 120.862 120.200 -0.097 0.000 2.317 199 E HA 0.614 4.964 4.350 -0.000 0.000 0.270 199 E C -1.742 174.749 176.600 -0.183 0.000 0.885 199 E CA -1.023 55.266 56.400 -0.185 0.000 0.760 199 E CB 2.250 31.648 29.700 -0.504 0.000 1.227 199 E HN 0.685 nan 8.360 nan 0.000 0.434 200 C N 3.992 123.024 119.300 -0.446 0.000 2.322 200 C HA 0.467 4.926 4.460 -0.000 0.000 0.324 200 C C -1.094 173.758 174.990 -0.231 0.000 1.249 200 C CA -0.597 58.057 59.018 -0.605 0.000 1.453 200 C CB -0.385 26.471 27.740 -1.473 0.000 2.145 200 C HN 0.800 nan 8.230 nan 0.000 0.466 201 Y N 7.038 127.222 120.300 -0.193 0.000 2.377 201 Y HA 0.548 5.098 4.550 -0.001 0.000 0.330 201 Y C -0.047 175.674 175.900 -0.298 0.000 1.108 201 Y CA -0.615 57.339 58.100 -0.244 0.000 1.308 201 Y CB 0.439 38.825 38.460 -0.123 0.000 1.216 201 Y HN 0.560 nan 8.280 nan 0.000 0.518 202 I N 7.544 127.578 120.570 -0.893 0.000 2.388 202 I HA 0.070 4.240 4.170 -0.000 0.000 0.281 202 I C -0.245 175.313 176.117 -0.932 0.000 1.046 202 I CA -0.509 60.317 61.300 -0.791 0.000 1.187 202 I CB -0.334 37.280 38.000 -0.644 0.000 1.351 202 I HN 0.707 nan 8.210 nan 0.000 0.472 203 H N 9.122 127.694 119.070 -0.830 0.000 2.848 203 H HA 0.154 4.710 4.556 -0.001 0.000 0.341 203 H C -1.225 173.878 175.328 -0.376 0.000 1.060 203 H CA -0.533 55.096 56.048 -0.697 0.000 1.444 203 H CB 1.218 30.721 29.762 -0.432 0.000 1.446 203 H HN 0.318 nan 8.280 nan 0.000 0.583 204 P HA -0.215 nan 4.420 nan 0.000 0.218 204 P C -0.476 176.757 177.300 -0.112 0.000 1.146 204 P CA 1.610 64.463 63.100 -0.413 0.000 0.820 204 P CB -0.043 31.421 31.700 -0.395 0.000 0.778 205 Y N -3.603 116.684 120.300 -0.022 0.000 2.734 205 Y HA 0.582 5.132 4.550 -0.000 0.000 0.251 205 Y C -0.491 175.427 175.900 0.031 0.000 1.049 205 Y CA -1.473 56.647 58.100 0.034 0.000 1.103 205 Y CB -0.408 38.064 38.460 0.019 0.000 1.201 205 Y HN -0.389 nan 8.280 nan 0.000 0.618 206 V N 1.674 121.587 119.914 -0.003 0.000 2.539 206 V HA 0.231 4.350 4.120 -0.000 0.000 0.292 206 V C -0.379 175.459 176.094 -0.427 0.000 1.045 206 V CA -0.484 61.648 62.300 -0.279 0.000 0.945 206 V CB 1.770 33.269 31.823 -0.541 0.000 0.993 206 V HN 0.398 nan 8.190 nan 0.000 0.464 207 D N 3.394 123.564 120.400 -0.383 0.000 2.380 207 D HA 0.230 4.869 4.640 -0.000 0.000 0.230 207 D C -1.007 175.065 176.300 -0.381 0.000 1.154 207 D CA -0.045 53.791 54.000 -0.274 0.000 0.859 207 D CB 0.305 41.025 40.800 -0.134 0.000 1.045 207 D HN 0.389 nan 8.370 nan 0.000 0.495 208 Y N 2.023 122.290 120.300 -0.056 0.000 2.334 208 Y HA 0.516 5.065 4.550 -0.001 0.000 0.328 208 Y C 1.480 177.348 175.900 -0.052 0.000 1.130 208 Y CA 0.197 58.261 58.100 -0.060 0.000 1.163 208 Y CB 1.787 40.194 38.460 -0.088 0.000 1.207 208 Y HN 0.622 nan 8.280 nan 0.000 0.471 209 G N 2.322 111.181 108.800 0.098 0.000 2.760 209 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.246 209 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.246 209 G C -1.005 173.895 174.900 -0.000 0.000 1.359 209 G CA -0.898 44.217 45.100 0.026 0.000 0.861 209 G HN 0.600 nan 8.290 nan 0.000 0.541 210 R N 0.000 120.490 120.500 -0.017 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 210 R CB 0.000 30.301 30.300 0.002 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535