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 3ila_1_C DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVXKE QLKLCLAAEG FXXXLCFLEP TSXXXXXXPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LANXXXXXXX XXXXXGHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSRXXXXXL AFDVGLQEDA TGEACWWTMH PASXXXXEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTASGELQV DASFMQTLWN MNP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.612 176.000 -0.646 0.000 1.003 12 Q CA 0.000 55.538 55.803 -0.441 0.000 1.022 12 Q CB 0.000 28.627 28.738 -0.185 0.000 1.108 13 F N 0.611 120.562 119.950 0.001 0.000 2.563 13 F HA 0.541 5.068 4.527 0.001 0.000 0.316 13 F C 0.298 176.090 175.800 -0.013 0.000 1.076 13 F CA -0.832 57.163 58.000 -0.007 0.000 0.921 13 F CB 1.255 40.248 39.000 -0.011 0.000 1.209 13 F HN 0.296 nan 8.300 nan 0.000 0.462 14 L N 3.193 124.509 121.223 0.156 0.000 2.361 14 L HA 0.582 4.941 4.340 0.031 0.000 0.278 14 L C 0.588 177.498 176.870 0.066 0.000 1.113 14 L CA -0.089 54.795 54.840 0.073 0.000 0.849 14 L CB 0.192 42.265 42.059 0.025 0.000 1.155 14 L HN 0.879 nan 8.230 nan 0.000 0.452 15 R N 1.695 122.238 120.500 0.071 0.000 2.782 15 R HA 0.684 5.042 4.340 0.031 0.000 0.258 15 R C 0.228 176.561 176.300 0.055 0.000 1.055 15 R CA -0.151 55.992 56.100 0.073 0.000 1.065 15 R CB 0.484 30.857 30.300 0.121 0.000 1.172 15 R HN 0.692 nan 8.270 nan 0.000 0.510 16 T N -0.740 113.839 114.554 0.042 0.000 2.813 16 T HA 0.289 4.657 4.350 0.031 0.000 0.297 16 T C -0.203 174.493 174.700 -0.007 0.000 1.036 16 T CA 0.429 62.536 62.100 0.011 0.000 1.044 16 T CB 0.628 69.493 68.868 -0.004 0.000 0.993 16 T HN 0.766 nan 8.240 nan 0.000 0.535 17 D N -0.587 119.797 120.400 -0.027 0.000 3.059 17 D HA -0.123 4.536 4.640 0.031 0.000 0.220 17 D C -0.770 175.541 176.300 0.020 0.000 1.169 17 D CA 1.061 55.041 54.000 -0.034 0.000 0.902 17 D CB -1.157 39.565 40.800 -0.131 0.000 1.116 17 D HN 0.680 nan 8.370 nan 0.000 0.417 18 D N 1.073 121.493 120.400 0.033 0.000 2.255 18 D HA 0.253 4.912 4.640 0.031 0.000 0.249 18 D C 0.593 176.904 176.300 0.019 0.000 1.078 18 D CA 0.102 54.125 54.000 0.038 0.000 0.896 18 D CB 0.701 41.527 40.800 0.042 0.000 1.194 18 D HN 0.066 nan 8.370 nan 0.000 0.429 19 E N 0.796 121.003 120.200 0.012 0.000 2.130 19 E HA 0.376 4.745 4.350 0.031 0.000 0.284 19 E C -0.401 176.204 176.600 0.008 0.000 1.018 19 E CA -0.671 55.728 56.400 -0.002 0.000 0.817 19 E CB 1.251 30.938 29.700 -0.022 0.000 1.078 19 E HN 0.237 nan 8.360 nan 0.000 0.396 20 V N 0.020 119.950 119.914 0.027 0.000 2.914 20 V HA 0.657 4.796 4.120 0.031 0.000 0.314 20 V C -0.145 175.991 176.094 0.070 0.000 1.084 20 V CA -1.136 61.185 62.300 0.036 0.000 0.963 20 V CB 1.657 33.493 31.823 0.022 0.000 1.025 20 V HN 0.360 nan 8.190 nan 0.000 0.432 21 V N 1.159 121.106 119.914 0.056 0.000 2.384 21 V HA 0.678 4.816 4.120 0.031 0.000 0.287 21 V C -0.345 175.790 176.094 0.068 0.000 1.020 21 V CA -0.648 61.700 62.300 0.081 0.000 0.850 21 V CB 0.915 32.769 31.823 0.051 0.000 0.987 21 V HN 0.778 nan 8.190 nan 0.000 0.436 22 L N 4.833 126.085 121.223 0.050 0.000 2.325 22 L HA 0.627 4.986 4.340 0.031 0.000 0.284 22 L C 0.689 177.723 176.870 0.273 0.000 1.089 22 L CA 1.099 55.971 54.840 0.054 0.000 0.836 22 L CB 0.777 42.659 42.059 -0.295 0.000 1.184 22 L HN 1.039 nan 8.230 nan 0.000 0.444 23 Q N 2.599 122.581 119.800 0.304 0.000 2.377 23 Q HA 0.760 5.118 4.340 0.031 0.000 0.271 23 Q C -0.616 175.407 176.000 0.038 0.000 1.077 23 Q CA -0.612 55.302 55.803 0.184 0.000 0.820 23 Q CB 2.036 30.819 28.738 0.074 0.000 1.347 23 Q HN 0.854 nan 8.270 nan 0.000 0.444 24 C N -1.589 117.581 119.300 -0.218 0.000 2.994 24 C HA 1.053 5.532 4.460 0.031 0.000 0.304 24 C C 0.557 175.374 174.990 -0.288 0.000 1.273 24 C CA -0.365 58.368 59.018 -0.474 0.000 1.537 24 C CB 1.448 28.517 27.740 -1.119 0.000 2.001 24 C HN 1.429 nan 8.230 nan 0.000 0.471 25 S N 0.493 116.036 115.700 -0.262 0.000 2.429 25 S HA 0.824 5.313 4.470 0.031 0.000 0.302 25 S C -0.149 174.347 174.600 -0.173 0.000 1.115 25 S CA 0.025 58.123 58.200 -0.169 0.000 1.095 25 S CB 0.387 63.513 63.200 -0.123 0.000 0.987 25 S HN 1.998 nan 8.310 nan 0.000 0.474 26 A N 2.249 124.990 122.820 -0.132 0.000 2.350 26 A HA 0.947 5.286 4.320 0.031 0.000 0.324 26 A C 0.223 177.763 177.584 -0.074 0.000 1.118 26 A CA -0.067 51.901 52.037 -0.115 0.000 0.783 26 A CB 0.802 19.735 19.000 -0.110 0.000 1.236 26 A HN 1.316 nan 8.150 nan 0.000 0.457 27 T N 0.881 115.398 114.554 -0.062 0.000 2.832 27 T HA 0.688 5.057 4.350 0.031 0.000 0.313 27 T C -0.081 174.602 174.700 -0.030 0.000 1.035 27 T CA 0.273 62.349 62.100 -0.040 0.000 0.950 27 T CB -0.364 68.484 68.868 -0.033 0.000 0.984 27 T HN 1.945 nan 8.240 nan 0.000 0.486 31 E N 1.070 121.263 120.200 -0.011 0.000 2.263 31 E HA 0.596 4.965 4.350 0.031 0.000 0.264 31 E C -0.513 176.076 176.600 -0.019 0.000 0.923 31 E CA -0.863 55.529 56.400 -0.013 0.000 0.802 31 E CB 1.170 30.863 29.700 -0.011 0.000 1.228 31 E HN 0.232 nan 8.360 nan 0.000 0.417 32 Q N 2.214 122.001 119.800 -0.022 0.000 2.288 32 Q HA 0.472 4.831 4.340 0.031 0.000 0.254 32 Q C -0.763 175.220 176.000 -0.030 0.000 0.932 32 Q CA -0.234 55.551 55.803 -0.030 0.000 0.902 32 Q CB 0.502 29.221 28.738 -0.031 0.000 1.203 32 Q HN 0.527 nan 8.270 nan 0.000 0.415 33 L N 0.801 122.001 121.223 -0.038 0.000 2.341 33 L HA 0.846 5.205 4.340 0.031 0.000 0.267 33 L C 0.427 177.269 176.870 -0.046 0.000 1.009 33 L CA -1.116 53.703 54.840 -0.034 0.000 0.819 33 L CB 2.358 44.399 42.059 -0.029 0.000 1.323 33 L HN 0.755 nan 8.230 nan 0.000 0.425 34 K N 3.350 123.730 120.400 -0.034 0.000 2.404 34 K HA 0.700 5.039 4.320 0.031 0.000 0.257 34 K C -1.081 175.504 176.600 -0.025 0.000 1.026 34 K CA -0.290 55.975 56.287 -0.037 0.000 0.951 34 K CB 0.478 32.964 32.500 -0.024 0.000 1.203 34 K HN 0.506 nan 8.250 nan 0.000 0.446 35 L N 1.087 122.285 121.223 -0.041 0.000 2.352 35 L HA 0.763 5.122 4.340 0.031 0.000 0.269 35 L C 0.275 177.155 176.870 0.016 0.000 1.034 35 L CA -1.081 53.751 54.840 -0.013 0.000 0.806 35 L CB 1.952 43.995 42.059 -0.027 0.000 1.244 35 L HN 0.921 nan 8.230 nan 0.000 0.447 36 C N 1.050 120.381 119.300 0.050 0.000 2.783 36 C HA 0.578 5.057 4.460 0.031 0.000 0.312 36 C C -0.377 174.657 174.990 0.074 0.000 1.182 36 C CA -1.271 57.805 59.018 0.098 0.000 1.432 36 C CB 0.841 28.622 27.740 0.068 0.000 1.933 36 C HN 0.708 nan 8.230 nan 0.000 0.473 37 L N 3.235 124.535 121.223 0.127 0.000 2.534 37 L HA 0.509 4.867 4.340 0.031 0.000 0.271 37 L C 0.428 177.314 176.870 0.028 0.000 1.178 37 L CA 0.984 55.848 54.840 0.039 0.000 0.907 37 L CB 0.063 42.060 42.059 -0.104 0.000 1.164 37 L HN 1.143 nan 8.230 nan 0.000 0.482 38 A N 4.532 127.198 122.820 -0.257 0.000 2.414 38 A HA 0.987 5.326 4.320 0.031 0.000 0.306 38 A C -0.960 176.311 177.584 -0.522 0.000 1.054 38 A CA 0.013 51.771 52.037 -0.466 0.000 0.724 38 A CB 1.585 20.032 19.000 -0.921 0.000 1.267 38 A HN 1.145 nan 8.150 nan 0.000 0.418 39 A N 1.296 124.035 122.820 -0.136 0.000 2.594 39 A HA 0.849 5.188 4.320 0.031 0.000 0.291 39 A C -1.005 176.518 177.584 -0.101 0.000 1.105 39 A CA -0.516 51.469 52.037 -0.086 0.000 0.694 39 A CB 1.343 20.247 19.000 -0.160 0.000 1.291 39 A HN 0.770 nan 8.150 nan 0.000 0.410 40 E N -0.522 119.647 120.200 -0.052 0.000 2.314 40 E HA 0.471 4.839 4.350 0.031 0.000 0.272 40 E C 0.688 177.260 176.600 -0.047 0.000 0.884 40 E CA -0.306 56.088 56.400 -0.011 0.000 0.753 40 E CB 2.041 31.798 29.700 0.095 0.000 1.213 40 E HN 0.784 nan 8.360 nan 0.000 0.432 41 G N 1.622 110.425 108.800 0.005 0.000 2.650 41 G HA2 0.010 3.988 3.960 0.031 0.000 0.214 41 G HA3 0.010 3.988 3.960 0.031 0.000 0.214 41 G C 0.729 175.636 174.900 0.011 0.000 1.136 41 G CA 0.398 45.491 45.100 -0.011 0.000 0.789 41 G HN 0.394 nan 8.290 nan 0.000 0.536 47 C N 3.089 122.473 119.300 0.140 0.000 2.341 47 C HA 0.943 5.422 4.460 0.031 0.000 0.338 47 C C 0.285 175.397 174.990 0.203 0.000 1.257 47 C CA -0.763 58.332 59.018 0.128 0.000 1.883 47 C CB -0.184 27.592 27.740 0.060 0.000 2.334 47 C HN 1.255 nan 8.230 nan 0.000 0.524 48 F N 0.817 120.808 119.950 0.069 0.000 2.598 48 F HA 0.902 5.449 4.527 0.033 0.000 0.327 48 F C -1.174 174.676 175.800 0.084 0.000 1.057 48 F CA -1.506 56.533 58.000 0.065 0.000 0.957 48 F CB 0.680 39.707 39.000 0.044 0.000 1.278 48 F HN 0.249 nan 8.300 nan 0.000 0.484 49 L N 1.722 123.051 121.223 0.177 0.000 2.313 49 L HA 0.663 5.021 4.340 0.031 0.000 0.283 49 L C -0.061 176.910 176.870 0.168 0.000 1.013 49 L CA -0.418 54.470 54.840 0.081 0.000 0.816 49 L CB 1.554 43.667 42.059 0.091 0.000 1.236 49 L HN 0.946 nan 8.230 nan 0.000 0.419 50 E N 4.644 124.902 120.200 0.096 0.000 2.156 50 E HA 0.573 4.942 4.350 0.031 0.000 0.279 50 E C -2.699 173.948 176.600 0.079 0.000 0.965 50 E CA -2.030 54.460 56.400 0.150 0.000 0.789 50 E CB 0.700 30.495 29.700 0.159 0.000 1.098 50 E HN 0.323 nan 8.360 nan 0.000 0.397 51 P HA 0.175 nan 4.420 nan 0.000 0.276 51 P C 0.131 177.450 177.300 0.032 0.000 1.243 51 P CA -0.165 62.958 63.100 0.038 0.000 0.768 51 P CB 0.924 32.643 31.700 0.032 0.000 0.856 52 T N 0.148 114.713 114.554 0.019 0.000 2.918 52 T HA 0.240 4.608 4.350 0.031 0.000 0.302 52 T C 0.640 175.346 174.700 0.011 0.000 1.045 52 T CA -0.471 61.638 62.100 0.015 0.000 1.114 52 T CB 0.486 69.359 68.868 0.009 0.000 0.965 52 T HN 0.251 nan 8.240 nan 0.000 0.540 61 D N 0.796 121.201 120.400 0.009 0.000 2.927 61 D HA -0.145 4.513 4.640 0.031 0.000 0.236 61 D C 1.398 177.681 176.300 -0.028 0.000 1.163 61 D CA 1.150 55.148 54.000 -0.003 0.000 0.801 61 D CB -1.080 39.740 40.800 0.034 0.000 0.975 61 D HN 0.512 nan 8.370 nan 0.000 0.413 62 L N -0.245 120.956 121.223 -0.038 0.000 2.217 62 L HA 0.270 4.629 4.340 0.031 0.000 0.211 62 L C 2.796 179.609 176.870 -0.095 0.000 1.107 62 L CA 2.216 57.024 54.840 -0.054 0.000 0.783 62 L CB -0.887 41.149 42.059 -0.039 0.000 0.919 62 L HN 0.547 nan 8.230 nan 0.000 0.442 63 A N 0.047 122.808 122.820 -0.098 0.000 1.898 63 A HA 0.104 4.443 4.320 0.031 0.000 0.216 63 A C 2.466 179.923 177.584 -0.211 0.000 1.181 63 A CA 2.473 54.435 52.037 -0.124 0.000 0.620 63 A CB -0.897 18.059 19.000 -0.072 0.000 0.819 63 A HN 1.379 nan 8.150 nan 0.000 0.442 64 I N -2.274 118.177 120.570 -0.198 0.000 3.291 64 I HA -0.013 4.176 4.170 0.031 0.000 0.279 64 I C 2.189 178.193 176.117 -0.189 0.000 1.294 64 I CA 1.584 62.795 61.300 -0.148 0.000 1.428 64 I CB -1.860 36.105 38.000 -0.059 0.000 1.070 64 I HN 0.512 nan 8.210 nan 0.000 0.478 65 C N -0.768 118.394 119.300 -0.230 0.000 2.780 65 C HA 0.335 4.813 4.460 0.031 0.000 0.267 65 C C 1.521 176.355 174.990 -0.261 0.000 1.266 65 C CA -0.767 58.145 59.018 -0.177 0.000 1.709 65 C CB -1.170 26.528 27.740 -0.070 0.000 1.975 65 C HN 0.790 nan 8.230 nan 0.000 0.582 66 C N 2.067 121.104 119.300 -0.439 0.000 2.585 66 C HA 0.572 5.050 4.460 0.031 0.000 0.406 66 C C -0.668 173.930 174.990 -0.653 0.000 1.312 66 C CA 0.009 58.805 59.018 -0.370 0.000 1.924 66 C CB -1.615 25.958 27.740 -0.278 0.000 2.578 66 C HN 0.485 nan 8.230 nan 0.000 0.580 67 F N 3.389 123.216 119.950 -0.205 0.000 2.540 67 F HA 0.466 5.011 4.527 0.030 0.000 0.317 67 F C 0.724 176.443 175.800 -0.135 0.000 1.104 67 F CA -0.382 57.507 58.000 -0.185 0.000 0.913 67 F CB 2.053 40.951 39.000 -0.169 0.000 1.170 67 F HN 0.617 nan 8.300 nan 0.000 0.450 68 T N 1.064 115.642 114.554 0.039 0.000 2.837 68 T HA 0.574 4.943 4.350 0.031 0.000 0.285 68 T C -0.399 174.316 174.700 0.025 0.000 0.984 68 T CA -0.787 61.319 62.100 0.009 0.000 1.049 68 T CB 0.885 69.733 68.868 -0.034 0.000 0.947 68 T HN 0.473 nan 8.240 nan 0.000 0.472 69 L N 3.332 124.562 121.223 0.013 0.000 2.404 69 L HA 0.244 4.602 4.340 0.031 0.000 0.277 69 L C 1.830 178.704 176.870 0.006 0.000 1.184 69 L CA -0.287 54.556 54.840 0.005 0.000 1.013 69 L CB -0.134 41.928 42.059 0.004 0.000 1.318 69 L HN 0.891 nan 8.230 nan 0.000 0.435 70 E N 2.389 122.595 120.200 0.010 0.000 2.028 70 E HA -0.118 4.251 4.350 0.031 0.000 0.191 70 E C 0.856 177.477 176.600 0.034 0.000 0.988 70 E CA 1.450 57.865 56.400 0.025 0.000 0.799 70 E CB 0.355 30.101 29.700 0.077 0.000 0.755 70 E HN 0.646 nan 8.360 nan 0.000 0.447 71 Q N -0.402 119.421 119.800 0.039 0.000 2.421 71 Q HA 0.547 4.906 4.340 0.031 0.000 0.280 71 Q C -1.112 175.024 176.000 0.227 0.000 1.085 71 Q CA -0.346 55.543 55.803 0.143 0.000 0.807 71 Q CB 2.060 30.957 28.738 0.266 0.000 1.405 71 Q HN 0.073 nan 8.270 nan 0.000 0.419 72 S N 0.892 116.751 115.700 0.264 0.000 2.779 72 S HA 0.795 5.284 4.470 0.031 0.000 0.293 72 S C -1.248 173.534 174.600 0.304 0.000 1.150 72 S CA -0.273 58.107 58.200 0.300 0.000 1.057 72 S CB -0.164 63.134 63.200 0.163 0.000 1.021 72 S HN 0.650 nan 8.310 nan 0.000 0.485 73 L N 3.313 124.707 121.223 0.286 0.000 2.341 73 L HA 0.645 5.004 4.340 0.031 0.000 0.267 73 L C 0.551 177.351 176.870 -0.117 0.000 1.009 73 L CA -1.025 53.855 54.840 0.066 0.000 0.819 73 L CB 2.288 44.236 42.059 -0.184 0.000 1.323 73 L HN 0.714 nan 8.230 nan 0.000 0.425 74 S N 0.051 115.517 115.700 -0.390 0.000 2.600 74 S HA 0.342 4.831 4.470 0.031 0.000 0.265 74 S C 1.230 175.618 174.600 -0.354 0.000 1.325 74 S CA -0.084 57.700 58.200 -0.693 0.000 1.002 74 S CB 1.199 64.016 63.200 -0.638 0.000 0.921 74 S HN 0.581 nan 8.310 nan 0.000 0.554 75 V N 1.483 121.231 119.914 -0.276 0.000 2.287 75 V HA -0.121 4.018 4.120 0.031 0.000 0.248 75 V C 3.113 179.100 176.094 -0.178 0.000 1.053 75 V CA 3.080 65.270 62.300 -0.183 0.000 1.027 75 V CB -2.121 29.639 31.823 -0.104 0.000 0.646 75 V HN 1.096 nan 8.190 nan 0.000 0.447 76 R N -0.201 120.205 120.500 -0.157 0.000 2.090 76 R HA 0.281 4.640 4.340 0.031 0.000 0.228 76 R C 2.492 178.705 176.300 -0.145 0.000 1.110 76 R CA 2.259 58.282 56.100 -0.128 0.000 0.973 76 R CB -1.413 28.829 30.300 -0.096 0.000 0.869 76 R HN 1.178 nan 8.270 nan 0.000 0.440 77 A N 0.712 123.431 122.820 -0.169 0.000 1.898 77 A HA 0.069 4.408 4.320 0.031 0.000 0.216 77 A C 2.357 179.808 177.584 -0.222 0.000 1.181 77 A CA 1.531 53.469 52.037 -0.165 0.000 0.620 77 A CB -0.375 18.537 19.000 -0.148 0.000 0.819 77 A HN 0.518 nan 8.150 nan 0.000 0.442 78 L N -0.743 120.293 121.223 -0.312 0.000 2.093 78 L HA -0.112 4.247 4.340 0.031 0.000 0.208 78 L C 2.338 179.009 176.870 -0.332 0.000 1.085 78 L CA 2.490 57.058 54.840 -0.455 0.000 0.755 78 L CB -0.590 41.082 42.059 -0.645 0.000 0.904 78 L HN 0.406 nan 8.230 nan 0.000 0.435 79 Q N -0.297 119.360 119.800 -0.240 0.000 2.224 79 Q HA -0.201 4.158 4.340 0.031 0.000 0.203 79 Q C 2.192 178.109 176.000 -0.139 0.000 0.970 79 Q CA 1.755 57.454 55.803 -0.174 0.000 0.865 79 Q CB -0.061 28.597 28.738 -0.134 0.000 0.922 79 Q HN 0.689 nan 8.270 nan 0.000 0.445 80 E N -1.512 118.607 120.200 -0.134 0.000 2.190 80 E HA -0.114 4.254 4.350 0.031 0.000 0.191 80 E C 2.027 178.566 176.600 -0.102 0.000 0.978 80 E CA 0.969 57.308 56.400 -0.102 0.000 0.839 80 E CB 0.010 29.658 29.700 -0.086 0.000 0.787 80 E HN 0.497 nan 8.360 nan 0.000 0.473 81 M N 0.453 119.974 119.600 -0.131 0.000 2.175 81 M HA -0.012 4.487 4.480 0.031 0.000 0.264 81 M C 2.241 178.479 176.300 -0.103 0.000 1.063 81 M CA 1.405 56.635 55.300 -0.116 0.000 1.119 81 M CB -1.277 31.233 32.600 -0.149 0.000 1.377 81 M HN 0.133 nan 8.290 nan 0.000 0.415 82 L N 0.185 121.330 121.223 -0.130 0.000 2.141 82 L HA -0.047 4.312 4.340 0.031 0.000 0.209 82 L C 3.089 179.916 176.870 -0.071 0.000 1.094 82 L CA 1.024 55.803 54.840 -0.102 0.000 0.763 82 L CB -0.747 41.236 42.059 -0.126 0.000 0.908 82 L HN 0.574 nan 8.230 nan 0.000 0.437 83 A N 0.114 122.891 122.820 -0.072 0.000 1.930 83 A HA -0.021 4.318 4.320 0.031 0.000 0.215 83 A C 1.487 179.045 177.584 -0.044 0.000 1.176 83 A CA 1.237 53.242 52.037 -0.054 0.000 0.632 83 A CB -1.098 17.869 19.000 -0.055 0.000 0.819 83 A HN 0.472 nan 8.150 nan 0.000 0.445 98 H N 1.060 120.140 119.070 0.017 0.000 2.799 98 H HA 0.444 5.021 4.556 0.035 0.000 0.225 98 H C 1.355 176.688 175.328 0.010 0.000 1.904 98 H CA 0.460 56.517 56.048 0.016 0.000 1.344 98 H CB -0.222 29.550 29.762 0.015 0.000 1.744 98 H HN 0.715 nan 8.280 nan 0.000 0.542 99 R N 1.367 121.904 120.500 0.062 0.000 2.491 99 R HA 0.169 4.527 4.340 0.031 0.000 0.283 99 R C 0.365 176.672 176.300 0.012 0.000 1.072 99 R CA -0.394 55.724 56.100 0.030 0.000 1.048 99 R CB -0.432 29.878 30.300 0.017 0.000 0.983 99 R HN 0.281 nan 8.270 nan 0.000 0.450 100 T N 3.281 117.821 114.554 -0.023 0.000 2.884 100 T HA 0.344 4.713 4.350 0.031 0.000 0.298 100 T C 0.178 174.811 174.700 -0.112 0.000 0.998 100 T CA -0.295 61.775 62.100 -0.050 0.000 1.124 100 T CB 0.581 69.391 68.868 -0.097 0.000 0.931 100 T HN 0.381 nan 8.240 nan 0.000 0.531 101 L N 3.702 124.865 121.223 -0.100 0.000 2.367 101 L HA 0.369 4.727 4.340 0.031 0.000 0.275 101 L C -0.063 176.655 176.870 -0.255 0.000 1.129 101 L CA 0.441 55.184 54.840 -0.161 0.000 0.839 101 L CB 0.033 42.019 42.059 -0.122 0.000 1.133 101 L HN 0.476 nan 8.230 nan 0.000 0.453 102 L N 3.464 124.480 121.223 -0.345 0.000 2.362 102 L HA 0.441 4.800 4.340 0.031 0.000 0.271 102 L C -0.797 175.964 176.870 -0.183 0.000 1.002 102 L CA -1.003 53.656 54.840 -0.303 0.000 0.818 102 L CB 1.303 43.132 42.059 -0.384 0.000 1.298 102 L HN 0.312 nan 8.230 nan 0.000 0.420 103 Y N 1.425 121.727 120.300 0.003 0.000 2.620 103 Y HA 0.299 4.866 4.550 0.028 0.000 0.330 103 Y C 1.353 177.282 175.900 0.048 0.000 1.186 103 Y CA 1.567 59.679 58.100 0.019 0.000 1.467 103 Y CB 0.624 39.106 38.460 0.037 0.000 1.262 103 Y HN 0.849 nan 8.280 nan 0.000 0.550 104 G N 1.048 109.905 108.800 0.095 0.000 2.259 104 G HA2 -0.242 3.737 3.960 0.031 0.000 0.217 104 G HA3 -0.242 3.737 3.960 0.031 0.000 0.217 104 G C -0.191 174.750 174.900 0.068 0.000 1.001 104 G CA -0.444 44.685 45.100 0.049 0.000 0.627 104 G HN 0.667 nan 8.290 nan 0.000 0.501 105 H N 1.288 120.342 119.070 -0.026 0.000 2.615 105 H HA 0.687 5.264 4.556 0.036 0.000 0.363 105 H C 0.773 176.131 175.328 0.049 0.000 1.148 105 H CA 0.786 56.838 56.048 0.006 0.000 1.401 105 H CB 1.373 31.141 29.762 0.010 0.000 1.461 105 H HN 0.616 nan 8.280 nan 0.000 0.588 106 A N 3.161 126.088 122.820 0.178 0.000 2.309 106 A HA 0.559 4.898 4.320 0.031 0.000 0.298 106 A C -0.119 177.764 177.584 0.498 0.000 1.165 106 A CA -0.599 51.617 52.037 0.299 0.000 0.821 106 A CB -0.169 18.972 19.000 0.235 0.000 1.102 106 A HN 0.731 nan 8.150 nan 0.000 0.500 107 I N -0.519 120.320 120.570 0.448 0.000 2.740 107 I HA 0.761 4.950 4.170 0.031 0.000 0.303 107 I C -1.070 175.053 176.117 0.011 0.000 1.044 107 I CA -1.182 60.283 61.300 0.276 0.000 1.064 107 I CB 1.810 39.887 38.000 0.129 0.000 1.249 107 I HN 0.429 nan 8.210 nan 0.000 0.433 108 L N 5.017 126.073 121.223 -0.278 0.000 2.305 108 L HA 0.556 4.915 4.340 0.031 0.000 0.284 108 L C -1.062 175.739 176.870 -0.115 0.000 1.013 108 L CA -0.278 54.284 54.840 -0.464 0.000 0.819 108 L CB 1.326 42.906 42.059 -0.800 0.000 1.227 108 L HN 0.573 nan 8.230 nan 0.000 0.417 109 L N 5.558 126.763 121.223 -0.030 0.000 2.276 109 L HA 0.539 4.898 4.340 0.031 0.000 0.286 109 L C -0.040 176.921 176.870 0.153 0.000 1.024 109 L CA -0.317 54.527 54.840 0.006 0.000 0.826 109 L CB 1.108 43.035 42.059 -0.219 0.000 1.211 109 L HN 0.543 nan 8.230 nan 0.000 0.422 110 R N 2.642 123.208 120.500 0.109 0.000 2.229 110 R HA 0.219 4.578 4.340 0.031 0.000 0.332 110 R C -0.194 176.098 176.300 -0.014 0.000 0.989 110 R CA -0.686 55.358 56.100 -0.093 0.000 0.842 110 R CB 0.627 30.727 30.300 -0.332 0.000 1.119 110 R HN 0.548 nan 8.270 nan 0.000 0.456 111 H N 3.591 122.564 119.070 -0.163 0.000 3.046 111 H HA -0.016 4.559 4.556 0.032 0.000 0.303 111 H C 0.462 175.572 175.328 -0.364 0.000 1.002 111 H CA 0.921 56.661 56.048 -0.513 0.000 1.460 111 H CB 1.427 30.958 29.762 -0.385 0.000 1.493 111 H HN 0.853 nan 8.280 nan 0.000 0.559 112 A N 5.394 127.854 122.820 -0.600 0.000 1.898 112 A HA -0.174 4.165 4.320 0.031 0.000 0.216 112 A C 2.308 179.787 177.584 -0.175 0.000 1.181 112 A CA 1.339 53.183 52.037 -0.322 0.000 0.620 112 A CB -0.584 18.235 19.000 -0.302 0.000 0.819 112 A HN 0.950 nan 8.150 nan 0.000 0.442 113 H N 0.566 119.484 119.070 -0.253 0.000 2.333 113 H HA -0.075 4.499 4.556 0.031 0.000 0.302 113 H C 2.119 177.475 175.328 0.048 0.000 1.075 113 H CA 2.026 58.046 56.048 -0.046 0.000 1.348 113 H CB 0.110 29.885 29.762 0.021 0.000 1.393 113 H HN 0.563 nan 8.280 nan 0.000 0.509 114 S N -0.794 115.028 115.700 0.204 0.000 2.517 114 S HA 0.177 4.666 4.470 0.031 0.000 0.214 114 S C 1.682 176.241 174.600 -0.068 0.000 0.991 114 S CA 0.943 59.139 58.200 -0.006 0.000 0.906 114 S CB 0.278 63.455 63.200 -0.038 0.000 0.789 114 S HN 0.776 nan 8.310 nan 0.000 0.513 115 R N 0.039 120.492 120.500 -0.079 0.000 4.016 115 R HA -0.197 4.162 4.340 0.031 0.000 0.385 115 R C 0.282 176.423 176.300 -0.264 0.000 1.158 115 R CA 1.734 57.731 56.100 -0.171 0.000 1.117 115 R CB -2.893 27.326 30.300 -0.134 0.000 1.635 115 R HN 0.662 nan 8.270 nan 0.000 0.560 116 M N -0.671 118.823 119.600 -0.176 0.000 2.283 116 M HA 0.650 5.148 4.480 0.031 0.000 0.314 116 M C -0.040 176.137 176.300 -0.204 0.000 1.153 116 M CA -0.707 54.508 55.300 -0.142 0.000 1.084 116 M CB 1.243 33.824 32.600 -0.031 0.000 1.468 116 M HN 0.276 nan 8.290 nan 0.000 0.474 117 Y N 0.905 121.235 120.300 0.050 0.000 2.330 117 Y HA 0.372 4.940 4.550 0.030 0.000 0.336 117 Y C -0.251 175.703 175.900 0.090 0.000 1.036 117 Y CA -0.835 57.299 58.100 0.057 0.000 1.125 117 Y CB 0.925 39.378 38.460 -0.012 0.000 1.194 117 Y HN 0.442 nan 8.280 nan 0.000 0.469 118 L N 4.508 125.884 121.223 0.255 0.000 2.477 118 L HA 0.314 4.673 4.340 0.031 0.000 0.272 118 L C 0.064 177.118 176.870 0.307 0.000 1.157 118 L CA 0.584 55.537 54.840 0.187 0.000 0.889 118 L CB -0.256 41.778 42.059 -0.042 0.000 1.158 118 L HN 0.732 nan 8.230 nan 0.000 0.473 119 S N 3.824 119.700 115.700 0.292 0.000 2.627 119 S HA 0.461 4.949 4.470 0.031 0.000 0.283 119 S C -0.759 174.012 174.600 0.285 0.000 1.127 119 S CA -0.939 57.434 58.200 0.289 0.000 0.863 119 S CB 1.187 64.462 63.200 0.124 0.000 1.121 119 S HN 0.806 nan 8.310 nan 0.000 0.479 120 C N 3.230 122.600 119.300 0.116 0.000 2.225 120 C HA 0.696 5.175 4.460 0.031 0.000 0.328 120 C C -0.100 174.852 174.990 -0.063 0.000 1.187 120 C CA -0.563 58.482 59.018 0.045 0.000 1.665 120 C CB -2.214 25.428 27.740 -0.163 0.000 2.253 120 C HN 0.753 nan 8.230 nan 0.000 0.497 121 L N 4.927 126.152 121.223 0.002 0.000 2.466 121 L HA 0.418 4.776 4.340 0.031 0.000 0.257 121 L C 1.975 178.753 176.870 -0.153 0.000 1.189 121 L CA 1.243 56.060 54.840 -0.039 0.000 0.813 121 L CB 0.446 42.529 42.059 0.039 0.000 1.118 121 L HN 0.882 nan 8.230 nan 0.000 0.471 122 T N -1.680 112.785 114.554 -0.148 0.000 3.055 122 T HA 0.004 4.373 4.350 0.031 0.000 0.265 122 T C 0.788 175.552 174.700 0.105 0.000 1.111 122 T CA 0.964 62.939 62.100 -0.208 0.000 1.118 122 T CB -0.796 67.998 68.868 -0.123 0.000 0.909 122 T HN 0.648 nan 8.240 nan 0.000 0.501 123 T N 1.091 115.737 114.554 0.152 0.000 2.870 123 T HA 0.521 4.890 4.350 0.031 0.000 0.300 123 T C 0.237 175.118 174.700 0.303 0.000 0.989 123 T CA -0.626 61.594 62.100 0.199 0.000 1.139 123 T CB 1.062 70.002 68.868 0.120 0.000 0.920 123 T HN 0.123 nan 8.240 nan 0.000 0.537 124 S N 1.795 117.626 115.700 0.218 0.000 2.641 124 S HA 0.798 5.286 4.470 0.031 0.000 0.261 124 S C 0.923 175.557 174.600 0.055 0.000 1.257 124 S CA -0.683 57.564 58.200 0.079 0.000 0.983 124 S CB 0.551 63.733 63.200 -0.030 0.000 0.990 124 S HN 1.127 nan 8.310 nan 0.000 0.572 132 A N -0.022 122.580 122.820 -0.363 0.000 2.374 132 A HA 0.992 5.330 4.320 0.031 0.000 0.305 132 A C -0.997 176.374 177.584 -0.354 0.000 1.053 132 A CA -0.496 51.355 52.037 -0.311 0.000 0.726 132 A CB 1.122 20.053 19.000 -0.116 0.000 1.229 132 A HN 0.898 nan 8.150 nan 0.000 0.431 133 F N 0.939 120.880 119.950 -0.016 0.000 2.440 133 F HA 0.403 4.949 4.527 0.031 0.000 0.328 133 F C 0.476 176.307 175.800 0.051 0.000 1.070 133 F CA -0.396 57.611 58.000 0.011 0.000 1.011 133 F CB 1.198 40.191 39.000 -0.013 0.000 1.226 133 F HN 0.496 nan 8.300 nan 0.000 0.491 134 D N 0.783 121.357 120.400 0.289 0.000 2.339 134 D HA 0.370 5.028 4.640 0.031 0.000 0.245 134 D C -0.715 175.702 176.300 0.194 0.000 1.115 134 D CA 0.120 54.238 54.000 0.197 0.000 0.917 134 D CB 1.723 42.615 40.800 0.153 0.000 1.192 134 D HN 0.060 nan 8.370 nan 0.000 0.428 135 V N 1.165 121.184 119.914 0.175 0.000 2.443 135 V HA 0.711 4.850 4.120 0.031 0.000 0.293 135 V C 0.664 176.835 176.094 0.128 0.000 1.021 135 V CA -0.476 61.931 62.300 0.180 0.000 0.848 135 V CB 1.505 33.442 31.823 0.190 0.000 0.998 135 V HN 0.677 nan 8.190 nan 0.000 0.424 136 G N 3.568 112.442 108.800 0.123 0.000 2.921 136 G HA2 0.734 4.712 3.960 0.031 0.000 0.291 136 G HA3 0.734 4.712 3.960 0.031 0.000 0.291 136 G C -1.259 173.700 174.900 0.098 0.000 1.370 136 G CA -0.944 44.214 45.100 0.096 0.000 0.847 136 G HN 0.536 nan 8.290 nan 0.000 0.532 137 L N 0.008 121.272 121.223 0.069 0.000 2.439 137 L HA 0.589 4.947 4.340 0.031 0.000 0.261 137 L C 0.189 177.106 176.870 0.077 0.000 1.153 137 L CA -0.386 54.495 54.840 0.067 0.000 0.808 137 L CB 1.384 43.439 42.059 -0.008 0.000 1.126 137 L HN 0.506 nan 8.230 nan 0.000 0.460 138 Q N 0.188 120.053 119.800 0.109 0.000 2.280 138 Q HA 0.222 4.581 4.340 0.031 0.000 0.259 138 Q C 0.200 176.300 176.000 0.166 0.000 0.964 138 Q CA 0.134 56.006 55.803 0.114 0.000 0.844 138 Q CB 1.995 30.799 28.738 0.110 0.000 1.334 138 Q HN 0.741 nan 8.270 nan 0.000 0.423 139 E N 3.115 123.385 120.200 0.117 0.000 2.077 139 E HA -0.150 4.218 4.350 0.031 0.000 0.193 139 E C 0.308 177.016 176.600 0.181 0.000 0.989 139 E CA 1.677 58.157 56.400 0.134 0.000 0.800 139 E CB -0.141 29.602 29.700 0.071 0.000 0.746 139 E HN 0.731 nan 8.360 nan 0.000 0.452 140 D N -1.610 118.851 120.400 0.102 0.000 2.399 140 D HA 0.442 5.101 4.640 0.031 0.000 0.241 140 D C 0.507 176.787 176.300 -0.032 0.000 1.133 140 D CA 0.654 54.678 54.000 0.041 0.000 0.890 140 D CB 1.385 42.194 40.800 0.016 0.000 1.201 140 D HN 0.165 nan 8.370 nan 0.000 0.432 141 A N 2.180 124.899 122.820 -0.168 0.000 2.469 141 A HA 0.205 4.543 4.320 0.031 0.000 0.245 141 A C 0.681 178.145 177.584 -0.200 0.000 1.221 141 A CA 0.116 51.890 52.037 -0.438 0.000 0.946 141 A CB -0.310 18.189 19.000 -0.835 0.000 1.049 141 A HN 0.590 nan 8.150 nan 0.000 0.529 142 T N -1.570 112.936 114.554 -0.081 0.000 2.910 142 T HA 0.553 4.922 4.350 0.031 0.000 0.293 142 T C 0.549 175.256 174.700 0.011 0.000 1.015 142 T CA 0.179 62.273 62.100 -0.010 0.000 1.094 142 T CB 1.186 70.047 68.868 -0.012 0.000 0.968 142 T HN 1.923 nan 8.240 nan 0.000 0.521 143 G N 1.548 110.374 108.800 0.043 0.000 2.619 143 G HA2 -0.121 3.858 3.960 0.031 0.000 0.686 143 G HA3 -0.121 3.858 3.960 0.031 0.000 0.686 143 G C 0.123 175.084 174.900 0.101 0.000 1.256 143 G CA -0.166 44.950 45.100 0.028 0.000 0.826 143 G HN 0.699 nan 8.290 nan 0.000 0.619 144 E N 0.261 120.477 120.200 0.026 0.000 2.150 144 E HA 0.012 4.380 4.350 0.031 0.000 0.193 144 E C 2.878 179.485 176.600 0.012 0.000 0.985 144 E CA 1.240 57.661 56.400 0.034 0.000 0.814 144 E CB -0.093 29.564 29.700 -0.073 0.000 0.752 144 E HN 0.908 nan 8.360 nan 0.000 0.466 145 A N 0.639 123.417 122.820 -0.071 0.000 2.032 145 A HA -0.227 4.111 4.320 0.031 0.000 0.221 145 A C 2.164 179.639 177.584 -0.182 0.000 1.165 145 A CA 1.177 53.113 52.037 -0.168 0.000 0.645 145 A CB -0.700 18.223 19.000 -0.128 0.000 0.807 145 A HN 0.372 nan 8.150 nan 0.000 0.453 146 C N -2.918 116.333 119.300 -0.081 0.000 2.618 146 C HA 0.164 4.643 4.460 0.031 0.000 0.264 146 C C 0.416 175.274 174.990 -0.219 0.000 1.334 146 C CA -1.095 57.857 59.018 -0.109 0.000 1.731 146 C CB -1.579 26.035 27.740 -0.209 0.000 1.852 146 C HN 0.660 nan 8.230 nan 0.000 0.566 147 W N -0.329 120.852 121.300 -0.198 0.000 2.469 147 W HA 0.493 5.170 4.660 0.029 0.000 0.320 147 W C -0.673 175.654 176.519 -0.321 0.000 1.086 147 W CA -0.471 56.801 57.345 -0.120 0.000 1.211 147 W CB 0.450 29.850 29.460 -0.101 0.000 1.298 147 W HN 0.137 nan 8.180 nan 0.000 0.525 148 W N 1.992 123.407 121.300 0.191 0.000 2.781 148 W HA 0.457 5.136 4.660 0.031 0.000 0.333 148 W C -0.214 176.385 176.519 0.132 0.000 1.047 148 W CA -0.999 56.412 57.345 0.110 0.000 1.236 148 W CB 1.504 30.965 29.460 0.002 0.000 1.394 148 W HN 0.159 nan 8.180 nan 0.000 0.466 149 T N 0.240 114.991 114.554 0.328 0.000 2.882 149 T HA 0.715 5.084 4.350 0.031 0.000 0.287 149 T C -0.206 174.593 174.700 0.166 0.000 0.992 149 T CA -0.779 61.445 62.100 0.207 0.000 1.076 149 T CB 1.013 69.990 68.868 0.182 0.000 0.961 149 T HN 0.349 nan 8.240 nan 0.000 0.490 150 M N 2.999 122.599 119.600 -0.000 0.000 2.180 150 M HA 0.408 4.907 4.480 0.031 0.000 0.350 150 M C -0.800 175.477 176.300 -0.038 0.000 1.125 150 M CA -0.438 54.897 55.300 0.058 0.000 1.031 150 M CB 0.809 33.416 32.600 0.012 0.000 1.623 150 M HN 0.747 nan 8.290 nan 0.000 0.451 151 H N 2.264 121.576 119.070 0.403 0.000 2.637 151 H HA 0.563 5.139 4.556 0.033 0.000 0.363 151 H C -2.533 172.938 175.328 0.238 0.000 1.131 151 H CA -1.486 54.764 56.048 0.336 0.000 1.183 151 H CB 1.641 31.551 29.762 0.247 0.000 1.637 151 H HN 0.367 nan 8.280 nan 0.000 0.531 152 P HA 0.212 nan 4.420 nan 0.000 0.283 152 P C 0.012 177.285 177.300 -0.045 0.000 1.271 152 P CA -0.558 62.410 63.100 -0.219 0.000 0.841 152 P CB 1.565 32.793 31.700 -0.787 0.000 1.122 153 A N 0.939 123.740 122.820 -0.032 0.000 1.929 153 A HA 0.300 4.639 4.320 0.031 0.000 0.216 153 A C 1.284 178.847 177.584 -0.033 0.000 1.176 153 A CA 1.855 53.884 52.037 -0.013 0.000 0.628 153 A CB -1.705 17.296 19.000 0.001 0.000 0.816 153 A HN 0.943 nan 8.150 nan 0.000 0.444 160 G N 2.792 111.701 108.800 0.182 0.000 2.194 160 G HA2 -0.244 3.734 3.960 0.031 0.000 0.236 160 G HA3 -0.244 3.734 3.960 0.031 0.000 0.236 160 G C 0.054 175.013 174.900 0.098 0.000 0.987 160 G CA 0.248 45.429 45.100 0.136 0.000 0.635 160 G HN 0.427 nan 8.290 nan 0.000 0.520 161 E N 0.737 121.033 120.200 0.160 0.000 2.374 161 E HA 0.413 4.781 4.350 0.031 0.000 0.260 161 E C 0.271 176.964 176.600 0.154 0.000 1.101 161 E CA -0.355 56.133 56.400 0.146 0.000 0.907 161 E CB 0.636 30.445 29.700 0.181 0.000 1.014 161 E HN 0.299 nan 8.360 nan 0.000 0.427 162 K N 0.770 121.187 120.400 0.029 0.000 2.350 162 K HA 0.153 4.491 4.320 0.031 0.000 0.279 162 K C -0.699 175.968 176.600 0.111 0.000 1.027 162 K CA -0.372 55.872 56.287 -0.071 0.000 0.969 162 K CB 0.834 33.080 32.500 -0.424 0.000 0.954 162 K HN 0.173 nan 8.250 nan 0.000 0.474 163 V N 4.698 124.560 119.914 -0.088 0.000 2.427 163 V HA 0.111 4.250 4.120 0.031 0.000 0.268 163 V C 0.610 176.806 176.094 0.170 0.000 1.046 163 V CA -0.265 61.949 62.300 -0.144 0.000 0.970 163 V CB 0.367 31.924 31.823 -0.444 0.000 1.001 163 V HN 0.653 nan 8.190 nan 0.000 0.476 164 R N 2.950 123.585 120.500 0.225 0.000 2.528 164 R HA 0.507 4.866 4.340 0.031 0.000 0.271 164 R C -0.670 175.652 176.300 0.038 0.000 1.056 164 R CA -0.803 55.362 56.100 0.108 0.000 1.117 164 R CB 1.339 31.667 30.300 0.047 0.000 1.085 164 R HN 0.498 nan 8.270 nan 0.000 0.530 165 V N 1.981 121.873 119.914 -0.037 0.000 2.479 165 V HA 0.168 4.307 4.120 0.031 0.000 0.281 165 V C 1.301 177.389 176.094 -0.010 0.000 1.031 165 V CA 1.652 63.939 62.300 -0.022 0.000 1.038 165 V CB 0.636 32.430 31.823 -0.048 0.000 0.981 165 V HN 1.159 nan 8.190 nan 0.000 0.478 166 G N 4.229 113.039 108.800 0.017 0.000 2.213 166 G HA2 -0.185 3.794 3.960 0.031 0.000 0.226 166 G HA3 -0.185 3.794 3.960 0.031 0.000 0.226 166 G C -0.035 174.893 174.900 0.048 0.000 0.992 166 G CA -0.067 45.047 45.100 0.023 0.000 0.632 166 G HN 0.655 nan 8.290 nan 0.000 0.511 167 D N 2.109 122.556 120.400 0.077 0.000 2.424 167 D HA 0.430 5.089 4.640 0.031 0.000 0.244 167 D C 0.074 176.454 176.300 0.133 0.000 1.134 167 D CA 0.090 54.164 54.000 0.123 0.000 0.881 167 D CB 0.671 41.599 40.800 0.213 0.000 1.191 167 D HN 0.170 nan 8.370 nan 0.000 0.445 168 D N 1.790 122.259 120.400 0.115 0.000 2.348 168 D HA 0.252 4.911 4.640 0.031 0.000 0.253 168 D C 0.105 176.511 176.300 0.177 0.000 1.161 168 D CA -0.033 54.035 54.000 0.113 0.000 0.876 168 D CB 0.665 41.499 40.800 0.057 0.000 1.160 168 D HN 0.206 nan 8.370 nan 0.000 0.459 169 L N 1.395 122.751 121.223 0.222 0.000 2.301 169 L HA 0.567 4.926 4.340 0.031 0.000 0.264 169 L C -0.336 176.715 176.870 0.302 0.000 1.016 169 L CA -1.208 53.811 54.840 0.297 0.000 0.821 169 L CB 1.697 43.936 42.059 0.301 0.000 1.346 169 L HN 0.070 nan 8.230 nan 0.000 0.429 170 I N 2.548 123.323 120.570 0.342 0.000 2.389 170 I HA 0.355 4.544 4.170 0.031 0.000 0.288 170 I C -0.738 175.654 176.117 0.457 0.000 0.999 170 I CA -0.462 61.064 61.300 0.378 0.000 1.129 170 I CB 1.751 39.943 38.000 0.319 0.000 1.288 170 I HN 0.308 nan 8.210 nan 0.000 0.444 171 L N 7.555 129.049 121.223 0.450 0.000 2.280 171 L HA 0.458 4.817 4.340 0.031 0.000 0.287 171 L C -0.113 177.113 176.870 0.594 0.000 1.023 171 L CA -0.433 54.657 54.840 0.416 0.000 0.819 171 L CB 1.576 43.690 42.059 0.091 0.000 1.212 171 L HN 0.205 nan 8.230 nan 0.000 0.420 172 V N 2.229 122.489 119.914 0.576 0.000 2.398 172 V HA 0.439 4.578 4.120 0.031 0.000 0.286 172 V C 0.453 176.680 176.094 0.222 0.000 1.026 172 V CA -0.715 61.815 62.300 0.383 0.000 0.868 172 V CB 1.677 33.665 31.823 0.274 0.000 0.982 172 V HN 0.763 nan 8.190 nan 0.000 0.443 173 S N 2.994 118.634 115.700 -0.100 0.000 2.549 173 S HA 0.201 4.690 4.470 0.031 0.000 0.279 173 S C 1.076 175.487 174.600 -0.314 0.000 1.321 173 S CA -0.497 57.318 58.200 -0.643 0.000 1.054 173 S CB 1.295 63.952 63.200 -0.905 0.000 0.899 173 S HN 0.484 nan 8.310 nan 0.000 0.497 174 V N 4.947 124.683 119.914 -0.297 0.000 2.453 174 V HA -0.102 4.037 4.120 0.031 0.000 0.247 174 V C 2.508 178.514 176.094 -0.147 0.000 1.048 174 V CA 2.041 64.256 62.300 -0.142 0.000 1.049 174 V CB -0.940 30.834 31.823 -0.082 0.000 0.672 174 V HN 0.993 nan 8.190 nan 0.000 0.457 175 S N 0.991 116.570 115.700 -0.202 0.000 2.371 175 S HA -0.133 4.356 4.470 0.031 0.000 0.224 175 S C 1.992 176.503 174.600 -0.148 0.000 1.029 175 S CA 1.345 59.442 58.200 -0.171 0.000 0.978 175 S CB -0.423 62.654 63.200 -0.205 0.000 0.833 175 S HN 0.679 nan 8.310 nan 0.000 0.466 176 S N 0.261 115.857 115.700 -0.174 0.000 2.502 176 S HA 0.285 4.774 4.470 0.031 0.000 0.215 176 S C 0.666 175.246 174.600 -0.033 0.000 1.009 176 S CA 0.388 58.536 58.200 -0.086 0.000 0.908 176 S CB -0.372 62.780 63.200 -0.079 0.000 0.801 176 S HN 0.531 nan 8.310 nan 0.000 0.505 177 E N -0.188 119.961 120.200 -0.085 0.000 3.801 177 E HA -0.188 4.181 4.350 0.031 0.000 0.319 177 E C -0.353 176.130 176.600 -0.194 0.000 0.784 177 E CA 0.520 56.883 56.400 -0.063 0.000 1.183 177 E CB -1.027 28.711 29.700 0.063 0.000 1.601 177 E HN 0.611 nan 8.360 nan 0.000 0.441 178 R N 0.109 120.437 120.500 -0.286 0.000 2.404 178 R HA 0.381 4.740 4.340 0.031 0.000 0.291 178 R C -0.337 175.854 176.300 -0.182 0.000 1.025 178 R CA -0.443 55.379 56.100 -0.463 0.000 0.991 178 R CB 0.544 30.560 30.300 -0.473 0.000 1.053 178 R HN -0.030 nan 8.270 nan 0.000 0.479 179 Y N 1.417 121.784 120.300 0.110 0.000 2.379 179 Y HA 0.089 4.658 4.550 0.031 0.000 0.337 179 Y C 0.491 176.605 175.900 0.357 0.000 1.238 179 Y CA -0.607 57.653 58.100 0.266 0.000 1.405 179 Y CB 0.306 38.914 38.460 0.247 0.000 1.310 179 Y HN 0.349 nan 8.280 nan 0.000 0.569 180 L N 3.968 125.536 121.223 0.575 0.000 2.456 180 L HA 0.147 4.505 4.340 0.031 0.000 0.277 180 L C -0.666 176.571 176.870 0.612 0.000 1.124 180 L CA 0.386 55.456 54.840 0.384 0.000 0.880 180 L CB -0.757 41.184 42.059 -0.197 0.000 1.192 180 L HN 0.690 nan 8.230 nan 0.000 0.463 181 H N 3.816 123.116 119.070 0.384 0.000 2.572 181 H HA 0.533 5.107 4.556 0.031 0.000 0.359 181 H C -1.185 174.298 175.328 0.257 0.000 1.134 181 H CA -0.963 55.268 56.048 0.305 0.000 1.187 181 H CB 1.545 31.438 29.762 0.218 0.000 1.597 181 H HN 0.611 nan 8.280 nan 0.000 0.524 182 L N 4.597 125.480 121.223 -0.566 0.000 2.260 182 L HA 0.407 4.765 4.340 0.031 0.000 0.289 182 L C -0.751 175.764 176.870 -0.592 0.000 1.057 182 L CA 0.006 54.585 54.840 -0.434 0.000 0.811 182 L CB 0.397 42.231 42.059 -0.375 0.000 1.184 182 L HN 0.689 nan 8.230 nan 0.000 0.429 183 S N 1.518 117.129 115.700 -0.148 0.000 2.475 183 S HA 0.589 5.077 4.470 0.031 0.000 0.298 183 S C 0.617 175.230 174.600 0.022 0.000 1.119 183 S CA 0.041 58.258 58.200 0.029 0.000 1.085 183 S CB 1.319 64.613 63.200 0.156 0.000 1.028 183 S HN 0.748 nan 8.310 nan 0.000 0.489 184 T N -1.557 113.018 114.554 0.036 0.000 3.132 184 T HA 0.545 4.913 4.350 0.031 0.000 0.274 184 T C 0.634 175.356 174.700 0.037 0.000 1.011 184 T CA -0.008 62.107 62.100 0.026 0.000 0.899 184 T CB -0.205 68.668 68.868 0.009 0.000 1.089 184 T HN 0.957 nan 8.240 nan 0.000 0.543 185 A N 1.076 123.927 122.820 0.051 0.000 2.448 185 A HA 0.596 4.935 4.320 0.031 0.000 0.239 185 A C 1.402 179.009 177.584 0.039 0.000 1.080 185 A CA 0.400 52.465 52.037 0.046 0.000 0.779 185 A CB -0.418 18.614 19.000 0.054 0.000 1.026 185 A HN 1.090 nan 8.150 nan 0.000 0.499 186 S N -0.292 115.427 115.700 0.032 0.000 3.257 186 S HA -0.179 4.310 4.470 0.031 0.000 0.300 186 S C 1.721 176.335 174.600 0.023 0.000 1.275 186 S CA 2.103 60.319 58.200 0.026 0.000 1.023 186 S CB -1.509 61.708 63.200 0.028 0.000 1.180 186 S HN 3.013 nan 8.310 nan 0.000 0.660 187 G N -1.477 107.337 108.800 0.023 0.000 2.234 187 G HA2 -0.099 3.880 3.960 0.031 0.000 0.260 187 G HA3 -0.099 3.880 3.960 0.031 0.000 0.260 187 G C -0.002 174.913 174.900 0.025 0.000 0.987 187 G CA 1.221 46.333 45.100 0.020 0.000 0.625 187 G HN 1.932 nan 8.290 nan 0.000 0.532 188 E N -0.487 119.732 120.200 0.032 0.000 2.316 188 E HA 0.814 5.183 4.350 0.031 0.000 0.275 188 E C 0.447 177.078 176.600 0.051 0.000 1.029 188 E CA 0.233 56.658 56.400 0.042 0.000 0.871 188 E CB 0.681 30.409 29.700 0.047 0.000 1.022 188 E HN 2.084 nan 8.360 nan 0.000 0.418 189 L N 1.569 122.830 121.223 0.063 0.000 2.358 189 L HA 0.764 5.123 4.340 0.031 0.000 0.274 189 L C 0.581 177.511 176.870 0.101 0.000 1.136 189 L CA 0.230 55.109 54.840 0.065 0.000 0.970 189 L CB -0.714 41.382 42.059 0.062 0.000 1.314 189 L HN 1.176 nan 8.230 nan 0.000 0.427 190 Q N 1.144 120.999 119.800 0.091 0.000 2.445 190 Q HA 0.863 5.222 4.340 0.031 0.000 0.281 190 Q C -0.421 175.645 176.000 0.110 0.000 1.101 190 Q CA -0.131 55.742 55.803 0.117 0.000 0.833 190 Q CB 2.128 30.936 28.738 0.116 0.000 1.416 190 Q HN 1.551 nan 8.270 nan 0.000 0.451 191 V N 1.390 121.381 119.914 0.129 0.000 2.547 191 V HA 0.748 4.887 4.120 0.031 0.000 0.299 191 V C -1.433 174.757 176.094 0.160 0.000 1.040 191 V CA 0.274 62.663 62.300 0.148 0.000 0.913 191 V CB 1.644 33.544 31.823 0.128 0.000 0.992 191 V HN 1.195 nan 8.190 nan 0.000 0.449 192 D N 4.790 125.316 120.400 0.210 0.000 2.752 192 D HA 0.642 5.301 4.640 0.031 0.000 0.313 192 D C -0.951 175.519 176.300 0.283 0.000 1.225 192 D CA -0.519 53.618 54.000 0.228 0.000 0.976 192 D CB 1.920 42.844 40.800 0.207 0.000 1.443 192 D HN 0.758 nan 8.370 nan 0.000 0.515 193 A N -0.103 122.865 122.820 0.247 0.000 2.285 193 A HA 0.666 5.004 4.320 0.031 0.000 0.310 193 A C -0.247 177.361 177.584 0.041 0.000 1.266 193 A CA -0.156 52.015 52.037 0.223 0.000 0.832 193 A CB 0.290 19.441 19.000 0.252 0.000 1.163 193 A HN 0.889 nan 8.150 nan 0.000 0.499 194 S N 0.820 116.512 115.700 -0.013 0.000 2.720 194 S HA 0.726 5.215 4.470 0.031 0.000 0.287 194 S C -0.346 174.127 174.600 -0.212 0.000 1.168 194 S CA -0.490 57.578 58.200 -0.220 0.000 0.832 194 S CB 0.438 63.525 63.200 -0.187 0.000 1.166 194 S HN 0.367 nan 8.310 nan 0.000 0.493 195 F N 0.541 120.538 119.950 0.079 0.000 2.797 195 F HA 0.440 4.985 4.527 0.031 0.000 0.302 195 F C 0.876 176.850 175.800 0.289 0.000 1.130 195 F CA -0.127 57.995 58.000 0.204 0.000 1.387 195 F CB -0.187 38.865 39.000 0.088 0.000 1.107 195 F HN 0.201 nan 8.300 nan 0.000 0.577 196 M N 1.775 121.485 119.600 0.183 0.000 2.108 196 M HA 0.209 4.707 4.480 0.031 0.000 0.354 196 M C 0.092 176.452 176.300 0.100 0.000 1.229 196 M CA -0.414 54.902 55.300 0.027 0.000 1.081 196 M CB 1.104 33.582 32.600 -0.204 0.000 1.606 196 M HN 0.177 nan 8.290 nan 0.000 0.467 197 Q N 1.838 121.613 119.800 -0.042 0.000 2.312 197 Q HA 0.509 4.868 4.340 0.031 0.000 0.236 197 Q C -1.068 174.988 176.000 0.093 0.000 0.965 197 Q CA -0.396 55.319 55.803 -0.148 0.000 0.894 197 Q CB 0.982 29.371 28.738 -0.581 0.000 1.225 197 Q HN 0.518 nan 8.270 nan 0.000 0.478 198 T N 1.714 116.330 114.554 0.104 0.000 2.991 198 T HA 0.368 4.737 4.350 0.031 0.000 0.303 198 T C -0.477 174.141 174.700 -0.138 0.000 1.015 198 T CA -0.744 61.316 62.100 -0.067 0.000 1.007 198 T CB 0.788 69.552 68.868 -0.173 0.000 1.034 198 T HN 0.478 nan 8.240 nan 0.000 0.446 199 L N 2.858 123.950 121.223 -0.218 0.000 2.410 199 L HA 0.392 4.750 4.340 0.031 0.000 0.273 199 L C -0.672 176.007 176.870 -0.319 0.000 1.152 199 L CA -0.108 54.651 54.840 -0.135 0.000 0.855 199 L CB 0.369 42.371 42.059 -0.096 0.000 1.129 199 L HN 0.606 nan 8.230 nan 0.000 0.463 200 W N 2.581 123.885 121.300 0.006 0.000 2.736 200 W HA 0.418 5.095 4.660 0.028 0.000 0.335 200 W C -0.079 176.437 176.519 -0.006 0.000 1.059 200 W CA -0.567 56.766 57.345 -0.019 0.000 1.226 200 W CB 1.254 30.685 29.460 -0.049 0.000 1.416 200 W HN 0.346 nan 8.180 nan 0.000 0.505 201 N N 3.051 121.887 118.700 0.225 0.000 2.399 201 N HA 0.515 5.274 4.740 0.031 0.000 0.295 201 N C -0.994 174.595 175.510 0.130 0.000 1.048 201 N CA -0.555 52.577 53.050 0.138 0.000 0.886 201 N CB 1.586 40.117 38.487 0.073 0.000 1.185 201 N HN 0.281 nan 8.380 nan 0.000 0.487 202 M N 1.414 121.063 119.600 0.082 0.000 2.134 202 M HA 0.297 4.796 4.480 0.031 0.000 0.310 202 M C -0.010 176.309 176.300 0.032 0.000 0.966 202 M CA -0.548 54.778 55.300 0.044 0.000 0.922 202 M CB 1.309 33.917 32.600 0.013 0.000 1.537 202 M HN 0.569 nan 8.290 nan 0.000 0.424 203 N N 4.307 123.024 118.700 0.029 0.000 2.346 203 N HA 0.807 5.566 4.740 0.031 0.000 0.289 203 N C -3.132 172.387 175.510 0.014 0.000 1.027 203 N CA -1.465 51.596 53.050 0.019 0.000 0.864 203 N CB 1.509 40.007 38.487 0.018 0.000 1.370 203 N HN 0.287 nan 8.380 nan 0.000 0.481 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.104 63.100 0.007 0.000 0.800 204 P CB 0.000 31.705 31.700 0.009 0.000 0.726