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 3nqi_1_A DATA FIRST_RESID 30 DATA SEQUENCE PQQWAGVVKV NDRXGYVTFT DAAGTELIPT NTIPVTLNAR XAYIYCQVDE DATA SEQUENCE GQXXXXXXKS IKITLLADPT GIDATAITTP KVGESGDVTT NAPVGSLSFV DATA SEQUENCE SGYSTVAPFQ FSENTIVLPV LYRVKNVTTT EDIKNELAKH TFTLVCYTDD DATA SEQUENCE IKSGDTILKL YLRYKVEDEP AAIAERATRT SSFKAYEISQ ILREYTLKSG DATA SEQUENCE QTKPAKITIV AQQNEYNNKL EDTSTIEKVY EIEYKTAE 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.318 177.300 0.031 0.000 1.155 30 P CA 0.000 63.110 63.100 0.017 0.000 0.800 30 P CB 0.000 31.706 31.700 0.010 0.000 0.726 31 Q N 1.437 121.259 119.800 0.037 0.000 2.330 31 Q HA 0.324 4.671 4.340 0.012 0.000 0.279 31 Q C -0.124 175.926 176.000 0.083 0.000 1.024 31 Q CA 0.487 56.328 55.803 0.063 0.000 0.900 31 Q CB 0.444 29.217 28.738 0.059 0.000 1.221 31 Q HN 0.636 nan 8.270 nan 0.000 0.396 32 Q N -0.346 119.528 119.800 0.123 0.000 2.257 32 Q HA 0.746 5.093 4.340 0.012 0.000 0.262 32 Q C -1.097 175.071 176.000 0.280 0.000 0.997 32 Q CA -0.596 55.307 55.803 0.167 0.000 0.873 32 Q CB 2.042 30.888 28.738 0.180 0.000 1.312 32 Q HN 0.855 nan 8.270 nan 0.000 0.450 33 W N 0.419 121.764 121.300 0.075 0.000 3.372 33 W HA 0.633 5.302 4.660 0.014 0.000 0.315 33 W C -1.990 174.572 176.519 0.071 0.000 1.223 33 W CA -0.325 57.047 57.345 0.045 0.000 1.202 33 W CB 1.351 30.807 29.460 -0.005 0.000 1.367 33 W HN 0.672 nan 8.180 nan 0.000 0.531 34 A N 2.993 125.307 122.820 -0.844 0.000 2.413 34 A HA 1.024 5.351 4.320 0.012 0.000 0.307 34 A C -0.296 176.158 177.584 -1.883 0.000 1.087 34 A CA -0.158 51.248 52.037 -1.053 0.000 0.750 34 A CB 1.584 20.231 19.000 -0.588 0.000 1.296 34 A HN 1.740 nan 8.150 nan 0.000 0.423 35 G N -1.087 106.649 108.800 -1.773 0.000 2.313 35 G HA2 0.515 4.482 3.960 0.012 0.000 0.296 35 G HA3 0.515 4.482 3.960 0.012 0.000 0.296 35 G C -1.611 172.956 174.900 -0.555 0.000 1.356 35 G CA -0.203 44.205 45.100 -1.153 0.000 0.833 35 G HN 1.190 nan 8.290 nan 0.000 0.552 36 V N 0.401 120.245 119.914 -0.117 0.000 2.546 36 V HA 0.655 4.782 4.120 0.012 0.000 0.284 36 V C 0.644 176.834 176.094 0.161 0.000 1.050 36 V CA 0.069 62.354 62.300 -0.025 0.000 0.981 36 V CB 0.826 32.599 31.823 -0.083 0.000 0.990 36 V HN 1.504 nan 8.190 nan 0.000 0.474 37 V N 2.018 121.941 119.914 0.016 0.000 3.114 37 V HA 0.644 4.772 4.120 0.012 0.000 0.308 37 V C -0.594 175.480 176.094 -0.033 0.000 1.168 37 V CA -1.258 61.125 62.300 0.138 0.000 1.015 37 V CB 1.913 33.864 31.823 0.214 0.000 1.050 37 V HN 0.785 nan 8.190 nan 0.000 0.433 38 K N 1.467 121.937 120.400 0.117 0.000 2.185 38 K HA 0.679 5.006 4.320 0.012 0.000 0.271 38 K C -1.049 175.683 176.600 0.221 0.000 1.013 38 K CA -0.497 55.844 56.287 0.091 0.000 0.943 38 K CB 1.702 34.338 32.500 0.227 0.000 0.998 38 K HN 0.707 nan 8.250 nan 0.000 0.468 39 V N 3.837 123.844 119.914 0.154 0.000 2.394 39 V HA 0.201 4.328 4.120 0.012 0.000 0.282 39 V C -0.563 175.534 176.094 0.005 0.000 1.031 39 V CA -0.815 61.556 62.300 0.118 0.000 0.881 39 V CB 1.098 32.992 31.823 0.118 0.000 0.982 39 V HN 0.840 nan 8.190 nan 0.000 0.451 40 N N 2.658 121.307 118.700 -0.085 0.000 2.443 40 N HA 0.391 5.138 4.740 0.012 0.000 0.295 40 N C -1.026 174.433 175.510 -0.085 0.000 1.076 40 N CA -0.770 52.244 53.050 -0.060 0.000 0.919 40 N CB 1.511 39.970 38.487 -0.048 0.000 1.176 40 N HN 0.619 nan 8.380 nan 0.000 0.487 41 D N 1.415 121.788 120.400 -0.044 0.000 2.428 41 D HA 0.216 4.863 4.640 0.012 0.000 0.221 41 D C -0.486 175.804 176.300 -0.018 0.000 1.123 41 D CA -0.277 53.700 54.000 -0.038 0.000 0.869 41 D CB 0.379 41.161 40.800 -0.030 0.000 1.032 41 D HN 0.311 nan 8.370 nan 0.000 0.506 45 Y N 1.136 121.408 120.300 -0.047 0.000 2.310 45 Y HA 0.580 5.138 4.550 0.012 0.000 0.326 45 Y C 0.543 176.383 175.900 -0.101 0.000 1.151 45 Y CA -0.731 57.332 58.100 -0.061 0.000 1.195 45 Y CB 1.893 40.321 38.460 -0.053 0.000 1.210 45 Y HN -0.090 nan 8.280 nan 0.000 0.483 46 V N 3.236 123.160 119.914 0.016 0.000 2.432 46 V HA 0.402 4.530 4.120 0.012 0.000 0.275 46 V C 0.237 176.143 176.094 -0.312 0.000 1.043 46 V CA -0.467 61.731 62.300 -0.171 0.000 0.925 46 V CB 0.942 32.634 31.823 -0.218 0.000 0.985 46 V HN 0.967 nan 8.190 nan 0.000 0.466 47 T N 1.898 116.215 114.554 -0.396 0.000 2.883 47 T HA 0.822 5.179 4.350 0.012 0.000 0.284 47 T C -0.875 173.384 174.700 -0.735 0.000 1.041 47 T CA -0.622 61.196 62.100 -0.471 0.000 1.007 47 T CB 1.775 70.549 68.868 -0.156 0.000 1.220 47 T HN 0.153 nan 8.240 nan 0.000 0.552 48 F N -0.512 119.465 119.950 0.045 0.000 2.593 48 F HA 0.693 5.227 4.527 0.012 0.000 0.320 48 F C 0.280 176.117 175.800 0.060 0.000 1.060 48 F CA -0.881 57.155 58.000 0.060 0.000 0.940 48 F CB 2.518 41.562 39.000 0.074 0.000 1.268 48 F HN 0.589 nan 8.300 nan 0.000 0.475 49 T N 0.930 115.663 114.554 0.298 0.000 2.840 49 T HA 0.349 4.707 4.350 0.012 0.000 0.287 49 T C -0.958 173.908 174.700 0.276 0.000 0.991 49 T CA -0.890 61.337 62.100 0.213 0.000 0.964 49 T CB 1.122 70.097 68.868 0.178 0.000 0.954 49 T HN 0.575 nan 8.240 nan 0.000 0.438 50 D N 2.126 122.609 120.400 0.138 0.000 2.433 50 D HA 0.419 5.066 4.640 0.012 0.000 0.255 50 D C 1.457 177.808 176.300 0.085 0.000 1.226 50 D CA -0.692 53.392 54.000 0.139 0.000 1.015 50 D CB 0.424 41.115 40.800 -0.182 0.000 1.091 50 D HN 0.412 nan 8.370 nan 0.000 0.527 51 A N -0.160 122.682 122.820 0.037 0.000 2.019 51 A HA 0.100 4.428 4.320 0.012 0.000 0.219 51 A C 2.080 179.509 177.584 -0.259 0.000 1.164 51 A CA 1.786 53.614 52.037 -0.348 0.000 0.644 51 A CB -1.142 17.759 19.000 -0.166 0.000 0.805 51 A HN 0.693 nan 8.150 nan 0.000 0.449 52 A N -1.741 120.987 122.820 -0.153 0.000 2.209 52 A HA 0.373 4.700 4.320 0.012 0.000 0.212 52 A C 1.878 179.392 177.584 -0.116 0.000 1.158 52 A CA 1.307 53.265 52.037 -0.132 0.000 0.742 52 A CB -0.908 18.018 19.000 -0.123 0.000 0.790 52 A HN 1.850 nan 8.150 nan 0.000 0.472 53 G N -1.649 107.086 108.800 -0.107 0.000 2.157 53 G HA2 -0.225 3.743 3.960 0.012 0.000 0.248 53 G HA3 -0.225 3.743 3.960 0.012 0.000 0.248 53 G C 0.324 175.199 174.900 -0.042 0.000 0.979 53 G CA 0.393 45.455 45.100 -0.064 0.000 0.650 53 G HN 0.666 nan 8.290 nan 0.000 0.529 54 T N 0.837 115.355 114.554 -0.060 0.000 2.851 54 T HA 0.432 4.790 4.350 0.012 0.000 0.298 54 T C 0.315 175.002 174.700 -0.022 0.000 0.977 54 T CA 0.169 62.235 62.100 -0.057 0.000 1.126 54 T CB 1.887 70.693 68.868 -0.104 0.000 0.916 54 T HN 0.456 nan 8.240 nan 0.000 0.529 55 E N 3.128 123.324 120.200 -0.006 0.000 2.316 55 E HA 0.257 4.614 4.350 0.012 0.000 0.275 55 E C -0.866 175.748 176.600 0.023 0.000 1.029 55 E CA -0.456 55.957 56.400 0.022 0.000 0.871 55 E CB 0.381 30.088 29.700 0.011 0.000 1.022 55 E HN 0.502 nan 8.360 nan 0.000 0.418 56 L N 6.008 127.279 121.223 0.079 0.000 2.287 56 L HA 0.402 4.749 4.340 0.012 0.000 0.287 56 L C -0.444 176.503 176.870 0.128 0.000 1.022 56 L CA -0.875 54.026 54.840 0.102 0.000 0.814 56 L CB 1.149 43.295 42.059 0.146 0.000 1.217 56 L HN 0.509 nan 8.230 nan 0.000 0.420 57 I N 4.704 125.314 120.570 0.067 0.000 2.328 57 I HA 0.335 4.512 4.170 0.012 0.000 0.287 57 I C -2.250 173.898 176.117 0.052 0.000 1.012 57 I CA -2.240 59.080 61.300 0.033 0.000 1.195 57 I CB 1.256 39.251 38.000 -0.009 0.000 1.350 57 I HN 0.212 nan 8.210 nan 0.000 0.464 58 P HA 0.146 nan 4.420 nan 0.000 0.271 58 P C 0.760 178.075 177.300 0.025 0.000 1.216 58 P CA 0.044 63.196 63.100 0.087 0.000 0.771 58 P CB 0.594 32.375 31.700 0.134 0.000 0.864 59 T N -1.841 112.724 114.554 0.019 0.000 3.085 59 T HA 0.162 4.520 4.350 0.012 0.000 0.264 59 T C 0.437 175.140 174.700 0.004 0.000 1.019 59 T CA -0.406 61.692 62.100 -0.003 0.000 0.910 59 T CB -0.976 67.887 68.868 -0.009 0.000 1.059 59 T HN 0.132 nan 8.240 nan 0.000 0.542 60 N N 2.890 121.602 118.700 0.021 0.000 2.294 60 N HA 0.088 4.835 4.740 0.012 0.000 0.248 60 N C 1.531 177.053 175.510 0.021 0.000 1.242 60 N CA 0.938 54.001 53.050 0.022 0.000 0.848 60 N CB 0.835 39.344 38.487 0.037 0.000 1.084 60 N HN 0.442 nan 8.380 nan 0.000 0.457 61 T N -1.330 113.234 114.554 0.017 0.000 2.985 61 T HA 0.057 4.414 4.350 0.012 0.000 0.266 61 T C 0.861 175.579 174.700 0.029 0.000 1.076 61 T CA 0.493 62.604 62.100 0.018 0.000 1.135 61 T CB 0.094 68.969 68.868 0.012 0.000 0.890 61 T HN 0.265 nan 8.240 nan 0.000 0.480 62 I N 3.572 124.162 120.570 0.033 0.000 2.342 62 I HA 0.379 4.556 4.170 0.012 0.000 0.291 62 I C -2.345 173.806 176.117 0.055 0.000 1.010 62 I CA -3.516 57.808 61.300 0.040 0.000 1.308 62 I CB 0.358 38.379 38.000 0.035 0.000 1.400 62 I HN 0.032 nan 8.210 nan 0.000 0.488 63 P HA 0.071 nan 4.420 nan 0.000 0.266 63 P C -0.265 177.081 177.300 0.076 0.000 1.195 63 P CA -0.232 62.920 63.100 0.086 0.000 0.768 63 P CB 0.468 32.221 31.700 0.088 0.000 0.838 64 V N 3.165 123.132 119.914 0.088 0.000 2.521 64 V HA 0.074 4.201 4.120 0.012 0.000 0.286 64 V C 1.443 177.573 176.094 0.059 0.000 1.034 64 V CA 0.892 63.247 62.300 0.092 0.000 1.045 64 V CB 0.252 32.144 31.823 0.115 0.000 0.974 64 V HN 0.813 nan 8.190 nan 0.000 0.480 65 T N 1.833 116.422 114.554 0.058 0.000 3.084 65 T HA 0.236 4.593 4.350 0.012 0.000 0.270 65 T C 0.224 174.948 174.700 0.039 0.000 1.008 65 T CA -0.387 61.733 62.100 0.033 0.000 0.900 65 T CB -0.020 68.863 68.868 0.026 0.000 1.084 65 T HN 0.295 nan 8.240 nan 0.000 0.538 66 L N 3.325 124.590 121.223 0.069 0.000 2.628 66 L HA 0.300 4.647 4.340 0.012 0.000 0.274 66 L C -0.035 176.866 176.870 0.052 0.000 1.209 66 L CA 0.301 55.189 54.840 0.081 0.000 0.930 66 L CB -0.048 42.100 42.059 0.148 0.000 1.183 66 L HN 0.146 nan 8.230 nan 0.000 0.492 67 N N 4.660 123.384 118.700 0.040 0.000 2.801 67 N HA 0.656 5.403 4.740 0.012 0.000 0.235 67 N C -1.086 174.441 175.510 0.029 0.000 1.069 67 N CA 0.327 53.392 53.050 0.024 0.000 0.946 67 N CB 0.494 38.989 38.487 0.014 0.000 1.212 67 N HN 0.800 nan 8.380 nan 0.000 0.509 68 A N 2.085 124.926 122.820 0.036 0.000 2.594 68 A HA 0.622 4.949 4.320 0.012 0.000 0.291 68 A C -0.389 177.210 177.584 0.025 0.000 1.105 68 A CA -0.792 51.263 52.037 0.031 0.000 0.694 68 A CB 1.540 20.569 19.000 0.048 0.000 1.291 68 A HN 0.509 nan 8.150 nan 0.000 0.410 72 Y N 1.903 122.162 120.300 -0.069 0.000 2.331 72 Y HA 0.700 5.258 4.550 0.013 0.000 0.338 72 Y C -0.015 175.813 175.900 -0.120 0.000 0.976 72 Y CA -0.503 57.544 58.100 -0.089 0.000 1.137 72 Y CB 0.881 39.350 38.460 0.014 0.000 1.172 72 Y HN 0.800 nan 8.280 nan 0.000 0.478 73 I N 3.697 123.881 120.570 -0.643 0.000 2.846 73 I HA 0.563 4.741 4.170 0.012 0.000 0.307 73 I C -2.113 173.681 176.117 -0.539 0.000 1.053 73 I CA -1.218 59.788 61.300 -0.490 0.000 1.050 73 I CB 2.492 40.188 38.000 -0.507 0.000 1.239 73 I HN 0.566 nan 8.210 nan 0.000 0.439 74 Y N 5.423 125.490 120.300 -0.387 0.000 2.338 74 Y HA 0.727 5.284 4.550 0.012 0.000 0.333 74 Y C -0.712 175.116 175.900 -0.121 0.000 0.968 74 Y CA -1.682 56.252 58.100 -0.276 0.000 1.123 74 Y CB 1.265 39.622 38.460 -0.171 0.000 1.165 74 Y HN 1.107 nan 8.280 nan 0.000 0.452 75 C N 4.962 124.181 119.300 -0.134 0.000 3.291 75 C HA 0.900 5.368 4.460 0.012 0.000 0.316 75 C C -1.322 173.616 174.990 -0.087 0.000 1.391 75 C CA -0.779 58.150 59.018 -0.147 0.000 1.394 75 C CB 1.597 29.344 27.740 0.011 0.000 1.744 75 C HN 0.994 nan 8.230 nan 0.000 0.461 76 Q N 1.057 120.811 119.800 -0.076 0.000 2.423 76 Q HA 0.755 5.102 4.340 0.012 0.000 0.278 76 Q C -1.549 174.450 176.000 -0.002 0.000 1.097 76 Q CA -0.703 55.088 55.803 -0.020 0.000 0.809 76 Q CB 2.034 30.744 28.738 -0.046 0.000 1.391 76 Q HN 0.717 nan 8.270 nan 0.000 0.428 77 V N 2.674 122.594 119.914 0.010 0.000 2.530 77 V HA 0.110 4.237 4.120 0.012 0.000 0.282 77 V C -0.139 175.951 176.094 -0.006 0.000 1.048 77 V CA -0.262 62.037 62.300 -0.002 0.000 0.997 77 V CB 0.998 32.816 31.823 -0.008 0.000 0.987 77 V HN 0.783 nan 8.190 nan 0.000 0.477 78 D N 3.183 123.578 120.400 -0.009 0.000 2.362 78 D HA 0.173 4.820 4.640 0.012 0.000 0.242 78 D C 0.361 176.655 176.300 -0.009 0.000 1.132 78 D CA -0.230 53.764 54.000 -0.010 0.000 0.907 78 D CB 0.673 41.467 40.800 -0.011 0.000 1.195 78 D HN 0.480 nan 8.370 nan 0.000 0.429 79 E N 0.006 120.201 120.200 -0.008 0.000 2.373 79 E HA 0.420 4.778 4.350 0.012 0.000 0.267 79 E C 0.573 177.167 176.600 -0.009 0.000 1.032 79 E CA -0.157 56.239 56.400 -0.007 0.000 0.889 79 E CB 0.959 30.656 29.700 -0.005 0.000 0.984 79 E HN 0.661 nan 8.360 nan 0.000 0.425 80 G N 0.885 109.679 108.800 -0.009 0.000 3.043 80 G HA2 0.014 3.982 3.960 0.012 0.000 0.239 80 G HA3 0.014 3.982 3.960 0.012 0.000 0.239 80 G C 0.101 174.993 174.900 -0.013 0.000 1.042 80 G CA 0.073 45.167 45.100 -0.011 0.000 1.189 80 G HN 0.716 nan 8.290 nan 0.000 0.578 89 S N -0.175 115.508 115.700 -0.029 0.000 2.541 89 S HA 0.849 5.326 4.470 0.012 0.000 0.280 89 S C -1.031 173.551 174.600 -0.029 0.000 1.112 89 S CA -0.526 57.659 58.200 -0.025 0.000 0.925 89 S CB 1.450 64.638 63.200 -0.021 0.000 1.067 89 S HN 0.370 nan 8.310 nan 0.000 0.479 90 I N 2.470 123.023 120.570 -0.028 0.000 2.533 90 I HA 0.368 4.545 4.170 0.012 0.000 0.290 90 I C -0.446 175.663 176.117 -0.014 0.000 1.056 90 I CA -0.881 60.401 61.300 -0.030 0.000 1.057 90 I CB 1.826 39.796 38.000 -0.051 0.000 1.240 90 I HN 0.284 nan 8.210 nan 0.000 0.423 91 K N 7.093 127.485 120.400 -0.014 0.000 2.276 91 K HA 0.539 4.867 4.320 0.012 0.000 0.283 91 K C -0.552 176.050 176.600 0.002 0.000 1.044 91 K CA -0.241 56.043 56.287 -0.005 0.000 0.944 91 K CB 1.468 33.960 32.500 -0.013 0.000 1.012 91 K HN 0.579 nan 8.250 nan 0.000 0.472 92 I N -1.705 118.878 120.570 0.021 0.000 2.892 92 I HA 0.440 4.617 4.170 0.012 0.000 0.306 92 I C -0.485 175.645 176.117 0.021 0.000 1.078 92 I CA -0.804 60.510 61.300 0.024 0.000 1.032 92 I CB 2.374 40.402 38.000 0.046 0.000 1.229 92 I HN 0.148 nan 8.210 nan 0.000 0.435 93 T N 4.938 119.491 114.554 -0.001 0.000 2.772 93 T HA 0.523 4.881 4.350 0.012 0.000 0.288 93 T C -0.129 174.544 174.700 -0.046 0.000 0.994 93 T CA -0.401 61.689 62.100 -0.016 0.000 0.951 93 T CB 0.877 69.727 68.868 -0.031 0.000 0.933 93 T HN 0.369 nan 8.240 nan 0.000 0.447 94 L N 3.965 125.172 121.223 -0.026 0.000 2.455 94 L HA 0.254 4.602 4.340 0.012 0.000 0.272 94 L C 1.179 177.972 176.870 -0.129 0.000 1.174 94 L CA -0.136 54.663 54.840 -0.068 0.000 0.869 94 L CB 0.460 42.520 42.059 0.001 0.000 1.130 94 L HN 0.621 nan 8.230 nan 0.000 0.474 95 L N 3.433 124.494 121.223 -0.269 0.000 2.640 95 L HA 0.393 4.740 4.340 0.012 0.000 0.230 95 L C 0.542 177.321 176.870 -0.152 0.000 1.123 95 L CA 0.000 54.638 54.840 -0.337 0.000 0.900 95 L CB 0.106 41.681 42.059 -0.808 0.000 1.146 95 L HN 0.756 nan 8.230 nan 0.000 0.484 96 A N -0.953 121.837 122.820 -0.050 0.000 2.609 96 A HA 0.401 4.728 4.320 0.012 0.000 0.291 96 A C -1.579 176.033 177.584 0.047 0.000 1.096 96 A CA -0.615 51.459 52.037 0.061 0.000 0.684 96 A CB 1.152 20.262 19.000 0.185 0.000 1.282 96 A HN -0.029 nan 8.150 nan 0.000 0.412 97 D N 1.493 121.929 120.400 0.061 0.000 2.434 97 D HA 0.418 5.065 4.640 0.012 0.000 0.252 97 D C -2.063 174.279 176.300 0.070 0.000 1.185 97 D CA -0.323 53.715 54.000 0.063 0.000 0.886 97 D CB 0.414 41.251 40.800 0.061 0.000 1.148 97 D HN 0.202 nan 8.370 nan 0.000 0.483 98 P HA 0.099 nan 4.420 nan 0.000 0.266 98 P C -0.816 176.537 177.300 0.088 0.000 1.195 98 P CA -0.078 63.054 63.100 0.054 0.000 0.768 98 P CB 0.585 32.351 31.700 0.110 0.000 0.838 99 T N 1.656 116.269 114.554 0.099 0.000 2.779 99 T HA 0.519 4.877 4.350 0.012 0.000 0.280 99 T C 0.483 175.245 174.700 0.103 0.000 0.987 99 T CA -0.556 61.611 62.100 0.111 0.000 0.966 99 T CB 1.351 70.302 68.868 0.139 0.000 0.933 99 T HN 0.448 nan 8.240 nan 0.000 0.442 100 G N 1.580 110.429 108.800 0.081 0.000 2.432 100 G HA2 0.506 4.473 3.960 0.012 0.000 0.257 100 G HA3 0.506 4.473 3.960 0.012 0.000 0.257 100 G C 0.597 175.522 174.900 0.042 0.000 1.238 100 G CA -0.673 44.464 45.100 0.061 0.000 0.838 100 G HN 0.936 nan 8.290 nan 0.000 0.547 101 I N -1.342 119.235 120.570 0.011 0.000 3.813 101 I HA 0.272 4.449 4.170 0.012 0.000 0.323 101 I C -0.877 175.178 176.117 -0.102 0.000 1.536 101 I CA -0.704 60.585 61.300 -0.018 0.000 1.083 101 I CB 0.625 38.633 38.000 0.014 0.000 1.265 101 I HN 0.066 nan 8.210 nan 0.000 0.507 102 D N 3.612 123.954 120.400 -0.096 0.000 2.455 102 D HA 0.471 5.119 4.640 0.012 0.000 0.241 102 D C 0.165 176.346 176.300 -0.198 0.000 1.138 102 D CA 0.626 54.535 54.000 -0.150 0.000 0.877 102 D CB 1.913 42.663 40.800 -0.084 0.000 1.187 102 D HN 0.528 nan 8.370 nan 0.000 0.451 103 A N 1.836 124.433 122.820 -0.371 0.000 2.515 103 A HA 0.601 4.928 4.320 0.012 0.000 0.296 103 A C -0.290 177.162 177.584 -0.221 0.000 1.094 103 A CA -0.743 51.070 52.037 -0.372 0.000 0.718 103 A CB 1.497 20.103 19.000 -0.657 0.000 1.307 103 A HN 0.350 nan 8.150 nan 0.000 0.408 104 T N 1.665 116.240 114.554 0.035 0.000 2.780 104 T HA 0.569 4.927 4.350 0.012 0.000 0.294 104 T C 0.150 175.016 174.700 0.276 0.000 0.949 104 T CA 0.426 62.603 62.100 0.128 0.000 1.074 104 T CB 0.993 69.913 68.868 0.088 0.000 0.910 104 T HN 1.162 nan 8.240 nan 0.000 0.501 105 A N 3.861 126.815 122.820 0.222 0.000 2.318 105 A HA 0.826 5.153 4.320 0.012 0.000 0.324 105 A C -0.203 177.411 177.584 0.051 0.000 1.170 105 A CA -0.887 51.234 52.037 0.140 0.000 0.810 105 A CB 0.238 19.321 19.000 0.138 0.000 1.198 105 A HN 0.931 nan 8.150 nan 0.000 0.484 106 I N -0.520 120.050 120.570 -0.001 0.000 3.002 106 I HA 0.890 5.067 4.170 0.012 0.000 0.310 106 I C -0.094 175.983 176.117 -0.067 0.000 1.087 106 I CA -0.638 60.649 61.300 -0.023 0.000 1.017 106 I CB 2.607 40.595 38.000 -0.020 0.000 1.226 106 I HN 0.515 nan 8.210 nan 0.000 0.443 107 T N -0.018 114.507 114.554 -0.049 0.000 2.856 107 T HA 0.753 5.111 4.350 0.012 0.000 0.283 107 T C -0.325 174.347 174.700 -0.047 0.000 1.008 107 T CA -0.635 61.429 62.100 -0.060 0.000 0.997 107 T CB 1.638 70.496 68.868 -0.017 0.000 0.992 107 T HN 0.946 nan 8.240 nan 0.000 0.454 108 T N 1.686 116.209 114.554 -0.052 0.000 2.868 108 T HA 0.548 4.905 4.350 0.012 0.000 0.306 108 T C -2.282 172.474 174.700 0.093 0.000 1.224 108 T CA -1.597 60.516 62.100 0.022 0.000 1.012 108 T CB 1.680 70.570 68.868 0.038 0.000 1.221 108 T HN 0.288 nan 8.240 nan 0.000 0.499 109 P HA 0.092 nan 4.420 nan 0.000 0.216 109 P C -0.241 177.160 177.300 0.168 0.000 1.153 109 P CA 1.094 64.258 63.100 0.108 0.000 0.844 109 P CB 0.121 31.859 31.700 0.064 0.000 0.787 110 K N -3.815 116.697 120.400 0.186 0.000 2.571 110 K HA 0.395 4.722 4.320 0.012 0.000 0.289 110 K C -1.169 175.424 176.600 -0.011 0.000 1.028 110 K CA -0.969 55.361 56.287 0.070 0.000 0.895 110 K CB 0.770 33.252 32.500 -0.031 0.000 1.534 110 K HN -0.416 nan 8.250 nan 0.000 0.421 111 V N 1.179 120.871 119.914 -0.371 0.000 2.599 111 V HA 0.246 4.373 4.120 0.012 0.000 0.300 111 V C 1.382 177.423 176.094 -0.089 0.000 1.034 111 V CA 1.903 64.028 62.300 -0.293 0.000 1.115 111 V CB 0.077 31.647 31.823 -0.421 0.000 0.934 111 V HN 1.103 nan 8.190 nan 0.000 0.485 112 G N 3.229 112.022 108.800 -0.012 0.000 2.194 112 G HA2 -0.157 3.811 3.960 0.012 0.000 0.236 112 G HA3 -0.157 3.811 3.960 0.012 0.000 0.236 112 G C 0.109 175.019 174.900 0.016 0.000 0.987 112 G CA -0.017 45.080 45.100 -0.005 0.000 0.635 112 G HN 0.605 nan 8.290 nan 0.000 0.520 113 E N 0.615 120.840 120.200 0.041 0.000 2.280 113 E HA 0.481 4.839 4.350 0.012 0.000 0.261 113 E C 0.641 177.267 176.600 0.043 0.000 1.088 113 E CA 0.006 56.430 56.400 0.041 0.000 0.915 113 E CB 1.115 30.846 29.700 0.052 0.000 1.141 113 E HN 0.264 nan 8.360 nan 0.000 0.433 114 S N -0.366 115.353 115.700 0.031 0.000 2.593 114 S HA 0.133 4.610 4.470 0.012 0.000 0.300 114 S C 1.161 175.777 174.600 0.027 0.000 1.267 114 S CA 1.127 59.341 58.200 0.024 0.000 1.065 114 S CB -0.377 62.833 63.200 0.018 0.000 0.807 114 S HN 0.731 nan 8.310 nan 0.000 0.499 115 G N 3.683 112.496 108.800 0.022 0.000 2.234 115 G HA2 -0.259 3.708 3.960 0.012 0.000 0.260 115 G HA3 -0.259 3.708 3.960 0.012 0.000 0.260 115 G C -0.014 174.901 174.900 0.025 0.000 0.987 115 G CA 0.348 45.459 45.100 0.018 0.000 0.625 115 G HN 0.883 nan 8.290 nan 0.000 0.532 116 D N 0.101 120.529 120.400 0.047 0.000 2.368 116 D HA 0.483 5.131 4.640 0.012 0.000 0.240 116 D C 0.325 176.659 176.300 0.056 0.000 1.169 116 D CA 0.241 54.288 54.000 0.078 0.000 0.906 116 D CB 1.279 42.162 40.800 0.138 0.000 1.187 116 D HN 0.359 nan 8.370 nan 0.000 0.435 117 V N 1.563 121.517 119.914 0.068 0.000 2.709 117 V HA 0.410 4.537 4.120 0.012 0.000 0.308 117 V C -0.058 176.069 176.094 0.053 0.000 1.062 117 V CA -0.894 61.434 62.300 0.046 0.000 0.901 117 V CB 1.937 33.786 31.823 0.043 0.000 1.003 117 V HN 0.767 nan 8.190 nan 0.000 0.425 118 T N -0.136 114.432 114.554 0.023 0.000 2.767 118 T HA 0.404 4.761 4.350 0.012 0.000 0.284 118 T C 0.052 174.754 174.700 0.004 0.000 0.973 118 T CA -0.447 61.662 62.100 0.015 0.000 0.996 118 T CB 0.931 69.795 68.868 -0.006 0.000 0.927 118 T HN 0.563 nan 8.240 nan 0.000 0.456 119 T N 4.175 118.745 114.554 0.026 0.000 2.888 119 T HA 0.165 4.522 4.350 0.012 0.000 0.301 119 T C 1.240 175.915 174.700 -0.041 0.000 1.001 119 T CA -0.223 61.886 62.100 0.015 0.000 1.147 119 T CB 0.027 68.941 68.868 0.077 0.000 0.931 119 T HN 0.881 nan 8.240 nan 0.000 0.541 120 N N 0.654 119.280 118.700 -0.124 0.000 2.194 120 N HA 0.385 5.132 4.740 0.012 0.000 0.231 120 N C -0.556 174.839 175.510 -0.191 0.000 1.247 120 N CA -0.550 52.417 53.050 -0.138 0.000 0.884 120 N CB 0.767 39.172 38.487 -0.136 0.000 1.146 120 N HN 0.574 nan 8.380 nan 0.000 0.516 121 A N 0.474 123.141 122.820 -0.256 0.000 2.574 121 A HA 0.708 5.035 4.320 0.012 0.000 0.297 121 A C -3.213 174.363 177.584 -0.013 0.000 1.062 121 A CA -1.081 50.806 52.037 -0.250 0.000 0.686 121 A CB 1.883 20.540 19.000 -0.571 0.000 1.285 121 A HN 0.083 nan 8.150 nan 0.000 0.403 122 P HA 0.482 nan 4.420 nan 0.000 0.292 122 P C 0.140 177.705 177.300 0.443 0.000 1.283 122 P CA -0.279 62.984 63.100 0.270 0.000 0.835 122 P CB 1.481 33.285 31.700 0.173 0.000 1.017 123 V N 0.427 120.587 119.914 0.411 0.000 3.133 123 V HA 0.491 4.618 4.120 0.012 0.000 0.305 123 V C 1.608 177.822 176.094 0.200 0.000 1.084 123 V CA 0.667 63.144 62.300 0.295 0.000 1.089 123 V CB -0.193 31.706 31.823 0.128 0.000 1.073 123 V HN 0.688 nan 8.190 nan 0.000 0.477 124 G N 0.679 109.574 108.800 0.158 0.000 2.404 124 G HA2 0.263 4.231 3.960 0.012 0.000 0.213 124 G HA3 0.263 4.231 3.960 0.012 0.000 0.213 124 G C 0.652 175.594 174.900 0.070 0.000 1.189 124 G CA 0.883 46.035 45.100 0.087 0.000 0.796 124 G HN 1.221 nan 8.290 nan 0.000 0.532 125 S N -2.053 113.691 115.700 0.074 0.000 2.595 125 S HA 0.442 4.920 4.470 0.012 0.000 0.270 125 S C -1.129 173.460 174.600 -0.019 0.000 1.145 125 S CA -0.730 57.519 58.200 0.081 0.000 0.825 125 S CB 0.683 63.931 63.200 0.079 0.000 1.107 125 S HN 0.087 nan 8.310 nan 0.000 0.461 126 L N 3.201 124.332 121.223 -0.155 0.000 3.084 126 L HA 0.439 4.786 4.340 0.012 0.000 0.238 126 L C -0.169 176.478 176.870 -0.371 0.000 1.327 126 L CA -0.216 54.363 54.840 -0.436 0.000 1.094 126 L CB -0.215 41.295 42.059 -0.916 0.000 1.477 126 L HN 0.633 nan 8.230 nan 0.000 0.514 127 S N -0.205 115.390 115.700 -0.176 0.000 2.537 127 S HA 0.818 5.295 4.470 0.012 0.000 0.271 127 S C -0.843 173.708 174.600 -0.082 0.000 1.148 127 S CA -0.728 57.358 58.200 -0.191 0.000 0.868 127 S CB 2.381 65.569 63.200 -0.020 0.000 1.115 127 S HN 0.201 nan 8.310 nan 0.000 0.461 128 F N -1.288 118.613 119.950 -0.081 0.000 3.052 128 F HA 0.790 5.326 4.527 0.014 0.000 0.323 128 F C -1.655 174.104 175.800 -0.068 0.000 1.178 128 F CA -1.519 56.421 58.000 -0.100 0.000 0.892 128 F CB 0.297 39.191 39.000 -0.176 0.000 1.416 128 F HN 0.456 nan 8.300 nan 0.000 0.488 129 V N 1.679 121.771 119.914 0.297 0.000 2.461 129 V HA 0.545 4.673 4.120 0.012 0.000 0.275 129 V C -0.209 176.029 176.094 0.240 0.000 1.047 129 V CA -0.020 62.381 62.300 0.168 0.000 0.955 129 V CB 0.770 32.643 31.823 0.084 0.000 0.988 129 V HN 0.811 nan 8.190 nan 0.000 0.471 130 S N 3.531 119.316 115.700 0.142 0.000 2.594 130 S HA 0.715 5.193 4.470 0.012 0.000 0.296 130 S C 0.348 174.959 174.600 0.018 0.000 1.124 130 S CA 0.459 58.743 58.200 0.140 0.000 1.011 130 S CB 1.053 64.398 63.200 0.242 0.000 1.016 130 S HN 1.694 nan 8.310 nan 0.000 0.485 131 G N 4.063 112.815 108.800 -0.080 0.000 2.583 131 G HA2 -0.318 3.649 3.960 0.012 0.000 0.292 131 G HA3 -0.318 3.649 3.960 0.012 0.000 0.292 131 G C -0.041 174.699 174.900 -0.266 0.000 1.203 131 G CA 0.881 45.831 45.100 -0.249 0.000 0.987 131 G HN 0.834 nan 8.290 nan 0.000 0.554 132 Y N 2.768 123.084 120.300 0.025 0.000 2.495 132 Y HA 0.526 5.084 4.550 0.013 0.000 0.293 132 Y C 1.552 177.462 175.900 0.017 0.000 1.186 132 Y CA 0.505 58.617 58.100 0.020 0.000 1.266 132 Y CB -0.117 38.354 38.460 0.020 0.000 1.101 132 Y HN 0.954 nan 8.280 nan 0.000 0.517 133 S N -2.118 113.656 115.700 0.124 0.000 2.672 133 S HA 0.538 5.016 4.470 0.012 0.000 0.271 133 S C -0.356 174.273 174.600 0.048 0.000 1.171 133 S CA -0.794 57.456 58.200 0.082 0.000 0.817 133 S CB 1.377 64.619 63.200 0.071 0.000 1.150 133 S HN 0.069 nan 8.310 nan 0.000 0.478 134 T N -0.896 113.677 114.554 0.031 0.000 2.909 134 T HA 0.699 5.056 4.350 0.012 0.000 0.289 134 T C -0.162 174.521 174.700 -0.028 0.000 1.005 134 T CA -0.602 61.502 62.100 0.006 0.000 1.084 134 T CB 1.204 70.081 68.868 0.015 0.000 0.975 134 T HN 1.326 nan 8.240 nan 0.000 0.509 135 V N 0.746 120.604 119.914 -0.093 0.000 2.769 135 V HA 0.883 5.010 4.120 0.012 0.000 0.312 135 V C -0.481 175.545 176.094 -0.114 0.000 1.061 135 V CA -0.534 61.710 62.300 -0.093 0.000 0.931 135 V CB 1.428 33.201 31.823 -0.084 0.000 1.010 135 V HN 1.484 nan 8.190 nan 0.000 0.433 136 A N 5.901 128.726 122.820 0.008 0.000 2.483 136 A HA 1.012 5.339 4.320 0.012 0.000 0.286 136 A C -3.014 174.635 177.584 0.109 0.000 1.207 136 A CA -1.972 50.073 52.037 0.014 0.000 0.764 136 A CB 1.764 20.828 19.000 0.107 0.000 1.341 136 A HN 0.671 nan 8.150 nan 0.000 0.428 137 P HA 0.360 nan 4.420 nan 0.000 0.264 137 P C -0.986 176.407 177.300 0.155 0.000 1.183 137 P CA 0.787 63.879 63.100 -0.014 0.000 0.763 137 P CB -0.056 31.573 31.700 -0.118 0.000 0.807 138 F N -0.383 119.584 119.950 0.028 0.000 2.685 138 F HA 0.541 5.075 4.527 0.012 0.000 0.315 138 F C -0.933 174.921 175.800 0.091 0.000 1.126 138 F CA -1.479 56.553 58.000 0.054 0.000 0.950 138 F CB 1.423 40.452 39.000 0.048 0.000 1.360 138 F HN 0.131 nan 8.300 nan 0.000 0.469 139 Q N 1.653 121.646 119.800 0.322 0.000 2.274 139 Q HA 0.272 4.619 4.340 0.012 0.000 0.256 139 Q C -0.643 175.561 176.000 0.341 0.000 0.927 139 Q CA -0.601 55.336 55.803 0.223 0.000 0.939 139 Q CB 1.179 30.013 28.738 0.160 0.000 1.201 139 Q HN 0.851 nan 8.270 nan 0.000 0.426 140 F N 2.883 122.900 119.950 0.113 0.000 2.220 140 F HA 0.106 4.642 4.527 0.014 0.000 0.290 140 F C 0.512 176.376 175.800 0.107 0.000 1.080 140 F CA 0.976 59.075 58.000 0.164 0.000 1.318 140 F CB 0.507 39.556 39.000 0.081 0.000 1.063 140 F HN 0.588 nan 8.300 nan 0.000 0.498 141 S N -1.335 114.434 115.700 0.113 0.000 2.776 141 S HA 0.287 4.764 4.470 0.012 0.000 0.292 141 S C 0.428 175.079 174.600 0.085 0.000 1.187 141 S CA -0.549 57.656 58.200 0.008 0.000 0.834 141 S CB 1.090 64.356 63.200 0.110 0.000 1.199 141 S HN 0.196 nan 8.310 nan 0.000 0.514 142 E N 0.576 120.809 120.200 0.055 0.000 2.204 142 E HA -0.062 4.295 4.350 0.012 0.000 0.195 142 E C 0.764 177.514 176.600 0.251 0.000 0.990 142 E CA 0.928 57.394 56.400 0.111 0.000 0.821 142 E CB -0.197 29.546 29.700 0.071 0.000 0.750 142 E HN 0.459 nan 8.360 nan 0.000 0.477 143 N N -0.213 118.601 118.700 0.191 0.000 2.254 143 N HA 0.028 4.775 4.740 0.012 0.000 0.190 143 N C -0.366 175.241 175.510 0.162 0.000 1.107 143 N CA 0.441 53.592 53.050 0.167 0.000 0.869 143 N CB 1.319 39.886 38.487 0.134 0.000 0.983 143 N HN -0.079 nan 8.380 nan 0.000 0.487 144 T N 1.730 116.407 114.554 0.204 0.000 2.921 144 T HA 0.572 4.929 4.350 0.012 0.000 0.297 144 T C -0.027 174.776 174.700 0.171 0.000 1.013 144 T CA -0.639 61.569 62.100 0.181 0.000 0.990 144 T CB 2.030 71.015 68.868 0.195 0.000 1.023 144 T HN 0.049 nan 8.240 nan 0.000 0.447 145 I N -0.536 120.093 120.570 0.098 0.000 2.846 145 I HA 0.953 5.130 4.170 0.012 0.000 0.307 145 I C -1.227 174.842 176.117 -0.079 0.000 1.053 145 I CA -1.383 59.919 61.300 0.003 0.000 1.050 145 I CB 2.044 40.042 38.000 -0.002 0.000 1.239 145 I HN 0.272 nan 8.210 nan 0.000 0.439 146 V N 4.477 124.167 119.914 -0.374 0.000 2.531 146 V HA 0.423 4.550 4.120 0.012 0.000 0.301 146 V C -0.568 175.330 176.094 -0.326 0.000 1.034 146 V CA -0.469 61.555 62.300 -0.459 0.000 0.865 146 V CB 1.611 32.864 31.823 -0.951 0.000 0.995 146 V HN 0.449 nan 8.190 nan 0.000 0.424 147 L N 7.724 128.915 121.223 -0.052 0.000 2.265 147 L HA 0.545 4.892 4.340 0.012 0.000 0.289 147 L C -2.412 174.433 176.870 -0.041 0.000 1.033 147 L CA -1.902 52.890 54.840 -0.080 0.000 0.814 147 L CB 1.382 43.393 42.059 -0.080 0.000 1.203 147 L HN 0.408 nan 8.230 nan 0.000 0.423 148 P HA 0.181 nan 4.420 nan 0.000 0.276 148 P C -0.857 176.288 177.300 -0.257 0.000 1.253 148 P CA -0.226 62.658 63.100 -0.360 0.000 0.766 148 P CB 0.836 31.996 31.700 -0.900 0.000 0.845 149 V N 5.312 125.143 119.914 -0.139 0.000 2.417 149 V HA 0.299 4.426 4.120 0.012 0.000 0.291 149 V C 0.070 176.217 176.094 0.088 0.000 1.024 149 V CA -0.708 61.465 62.300 -0.212 0.000 0.861 149 V CB 1.575 32.924 31.823 -0.790 0.000 0.985 149 V HN 0.345 nan 8.190 nan 0.000 0.436 150 L N 7.610 128.899 121.223 0.111 0.000 2.265 150 L HA 0.693 5.040 4.340 0.012 0.000 0.289 150 L C -0.665 176.297 176.870 0.153 0.000 1.033 150 L CA 0.034 54.922 54.840 0.081 0.000 0.814 150 L CB 0.542 42.646 42.059 0.076 0.000 1.203 150 L HN 0.716 nan 8.230 nan 0.000 0.423 151 Y N 2.358 122.603 120.300 -0.093 0.000 2.728 151 Y HA 0.759 5.312 4.550 0.005 0.000 0.330 151 Y C -1.052 174.851 175.900 0.005 0.000 1.234 151 Y CA -1.648 56.453 58.100 0.001 0.000 1.070 151 Y CB 1.174 39.653 38.460 0.033 0.000 1.300 151 Y HN 0.372 nan 8.280 nan 0.000 0.467 152 R N 1.531 122.133 120.500 0.170 0.000 2.387 152 R HA 0.706 5.053 4.340 0.012 0.000 0.314 152 R C -0.944 175.414 176.300 0.096 0.000 0.958 152 R CA -0.964 55.166 56.100 0.049 0.000 0.846 152 R CB 2.190 32.562 30.300 0.120 0.000 1.147 152 R HN 0.743 nan 8.270 nan 0.000 0.447 153 V N -0.804 119.088 119.914 -0.037 0.000 3.103 153 V HA 0.543 4.670 4.120 0.012 0.000 0.318 153 V C -0.138 175.998 176.094 0.069 0.000 1.114 153 V CA -1.178 61.154 62.300 0.054 0.000 1.020 153 V CB 1.727 33.505 31.823 -0.075 0.000 1.085 153 V HN 0.658 nan 8.190 nan 0.000 0.446 154 K N 1.710 122.176 120.400 0.110 0.000 2.326 154 K HA 0.154 4.481 4.320 0.012 0.000 0.275 154 K C 0.070 176.688 176.600 0.029 0.000 1.018 154 K CA -0.247 56.079 56.287 0.065 0.000 0.962 154 K CB 0.397 32.940 32.500 0.071 0.000 0.953 154 K HN 0.881 nan 8.250 nan 0.000 0.475 155 N N 4.007 122.716 118.700 0.014 0.000 2.421 155 N HA 0.068 4.815 4.740 0.012 0.000 0.260 155 N C -1.155 174.357 175.510 0.004 0.000 1.173 155 N CA -0.368 52.682 53.050 -0.001 0.000 0.960 155 N CB -0.021 38.464 38.487 -0.004 0.000 1.273 155 N HN 0.386 nan 8.380 nan 0.000 0.497 156 V N 0.915 120.832 119.914 0.004 0.000 2.960 156 V HA 0.703 4.830 4.120 0.012 0.000 0.315 156 V C 0.954 177.047 176.094 -0.001 0.000 1.087 156 V CA -0.338 61.966 62.300 0.006 0.000 0.982 156 V CB 1.275 33.108 31.823 0.016 0.000 1.039 156 V HN 0.535 nan 8.190 nan 0.000 0.437 157 T N -2.167 112.387 114.554 0.000 0.000 2.989 157 T HA 0.173 4.530 4.350 0.012 0.000 0.250 157 T C 0.944 175.644 174.700 -0.001 0.000 0.981 157 T CA 0.776 62.874 62.100 -0.003 0.000 0.980 157 T CB -0.197 68.669 68.868 -0.004 0.000 1.133 157 T HN 1.294 nan 8.240 nan 0.000 0.489 158 T N 1.189 115.745 114.554 0.003 0.000 2.926 158 T HA 0.243 4.600 4.350 0.012 0.000 0.307 158 T C 1.308 176.012 174.700 0.007 0.000 1.059 158 T CA 0.249 62.352 62.100 0.005 0.000 1.122 158 T CB 0.864 69.736 68.868 0.007 0.000 0.972 158 T HN 0.134 nan 8.240 nan 0.000 0.545 159 T N 2.379 116.937 114.554 0.007 0.000 2.720 159 T HA -0.117 4.240 4.350 0.012 0.000 0.268 159 T C 1.764 176.472 174.700 0.014 0.000 1.037 159 T CA 1.924 64.029 62.100 0.010 0.000 1.144 159 T CB -0.397 68.477 68.868 0.010 0.000 0.864 159 T HN 0.786 nan 8.240 nan 0.000 0.444 160 E N 1.237 121.446 120.200 0.014 0.000 2.085 160 E HA -0.119 4.239 4.350 0.012 0.000 0.194 160 E C 2.104 178.717 176.600 0.020 0.000 0.994 160 E CA 1.222 57.632 56.400 0.017 0.000 0.801 160 E CB -0.297 29.412 29.700 0.014 0.000 0.743 160 E HN 0.401 nan 8.360 nan 0.000 0.453 161 D N -0.014 120.397 120.400 0.018 0.000 2.117 161 D HA -0.089 4.558 4.640 0.012 0.000 0.198 161 D C 1.953 178.271 176.300 0.030 0.000 0.982 161 D CA 0.734 54.747 54.000 0.022 0.000 0.828 161 D CB -0.167 40.643 40.800 0.017 0.000 0.967 161 D HN 0.177 nan 8.370 nan 0.000 0.464 162 I N 0.730 121.314 120.570 0.024 0.000 2.226 162 I HA -0.261 3.916 4.170 0.012 0.000 0.245 162 I C 2.216 178.358 176.117 0.041 0.000 1.100 162 I CA 1.168 62.483 61.300 0.025 0.000 1.374 162 I CB -0.085 37.919 38.000 0.007 0.000 1.057 162 I HN -0.053 nan 8.210 nan 0.000 0.413 163 K N 0.407 120.829 120.400 0.037 0.000 2.057 163 K HA -0.213 4.115 4.320 0.012 0.000 0.207 163 K C 1.923 178.558 176.600 0.058 0.000 1.049 163 K CA 1.827 58.142 56.287 0.046 0.000 0.931 163 K CB -0.317 32.205 32.500 0.036 0.000 0.714 163 K HN 0.190 nan 8.250 nan 0.000 0.440 164 N N 1.194 119.924 118.700 0.049 0.000 2.166 164 N HA -0.216 4.532 4.740 0.012 0.000 0.186 164 N C 1.747 177.299 175.510 0.071 0.000 1.019 164 N CA 1.493 54.572 53.050 0.049 0.000 0.856 164 N CB 0.026 38.533 38.487 0.033 0.000 0.993 164 N HN 0.101 nan 8.380 nan 0.000 0.426 165 E N 0.511 120.765 120.200 0.089 0.000 2.047 165 E HA -0.075 4.282 4.350 0.012 0.000 0.191 165 E C 1.960 178.713 176.600 0.256 0.000 0.987 165 E CA 1.206 57.691 56.400 0.141 0.000 0.799 165 E CB -0.578 29.199 29.700 0.128 0.000 0.752 165 E HN 0.475 nan 8.360 nan 0.000 0.449 166 L N 0.105 121.455 121.223 0.212 0.000 2.079 166 L HA -0.159 4.188 4.340 0.012 0.000 0.210 166 L C 2.482 179.518 176.870 0.277 0.000 1.081 166 L CA 1.202 56.202 54.840 0.267 0.000 0.752 166 L CB -0.616 41.535 42.059 0.154 0.000 0.896 166 L HN 0.227 nan 8.230 nan 0.000 0.433 167 A N -0.261 122.658 122.820 0.166 0.000 2.121 167 A HA -0.174 4.153 4.320 0.012 0.000 0.218 167 A C 2.222 179.850 177.584 0.073 0.000 1.154 167 A CA 1.243 53.344 52.037 0.107 0.000 0.679 167 A CB -0.311 18.728 19.000 0.064 0.000 0.795 167 A HN 0.344 nan 8.150 nan 0.000 0.458 168 K N -0.403 120.035 120.400 0.063 0.000 2.365 168 K HA -0.036 4.291 4.320 0.012 0.000 0.199 168 K C -0.203 176.263 176.600 -0.222 0.000 1.045 168 K CA 0.469 56.697 56.287 -0.098 0.000 0.962 168 K CB -0.062 32.328 32.500 -0.183 0.000 0.759 168 K HN 0.622 nan 8.250 nan 0.000 0.469 169 H N 0.953 120.026 119.070 0.004 0.000 2.552 169 H HA 0.115 4.674 4.556 0.005 0.000 0.311 169 H C -0.086 175.080 175.328 -0.270 0.000 1.071 169 H CA -0.019 55.969 56.048 -0.101 0.000 1.307 169 H CB 1.228 30.989 29.762 -0.002 0.000 1.416 169 H HN 0.034 nan 8.280 nan 0.000 0.464 170 T N 0.871 115.248 114.554 -0.294 0.000 2.824 170 T HA 0.492 4.850 4.350 0.012 0.000 0.282 170 T C -0.580 173.893 174.700 -0.378 0.000 0.993 170 T CA -0.849 61.114 62.100 -0.228 0.000 0.967 170 T CB 0.623 69.450 68.868 -0.069 0.000 0.960 170 T HN 0.192 nan 8.240 nan 0.000 0.441 171 F N 1.690 121.688 119.950 0.079 0.000 2.359 171 F HA 0.450 4.984 4.527 0.013 0.000 0.369 171 F C 0.605 176.517 175.800 0.187 0.000 1.084 171 F CA -0.732 57.315 58.000 0.079 0.000 1.096 171 F CB 1.596 40.574 39.000 -0.036 0.000 1.335 171 F HN 0.545 nan 8.300 nan 0.000 0.457 172 T N 4.643 119.351 114.554 0.256 0.000 2.771 172 T HA 0.516 4.873 4.350 0.012 0.000 0.281 172 T C -0.064 174.699 174.700 0.105 0.000 0.982 172 T CA -0.532 61.697 62.100 0.214 0.000 0.978 172 T CB 0.955 69.894 68.868 0.118 0.000 0.930 172 T HN 0.298 nan 8.240 nan 0.000 0.447 173 L N 3.690 124.913 121.223 0.000 0.000 2.290 173 L HA 0.548 4.896 4.340 0.012 0.000 0.284 173 L C -0.449 176.361 176.870 -0.100 0.000 1.078 173 L CA -0.768 53.968 54.840 -0.174 0.000 0.815 173 L CB 1.050 42.831 42.059 -0.463 0.000 1.162 173 L HN 0.336 nan 8.230 nan 0.000 0.435 174 V N 2.542 122.391 119.914 -0.108 0.000 2.487 174 V HA 0.230 4.357 4.120 0.012 0.000 0.298 174 V C -0.302 175.616 176.094 -0.294 0.000 1.028 174 V CA -0.699 61.453 62.300 -0.247 0.000 0.860 174 V CB 1.903 33.500 31.823 -0.377 0.000 0.991 174 V HN 0.866 nan 8.190 nan 0.000 0.427 175 C N 6.571 125.703 119.300 -0.281 0.000 2.255 175 C HA 0.597 5.064 4.460 0.012 0.000 0.326 175 C C -0.323 174.503 174.990 -0.274 0.000 1.258 175 C CA -0.635 58.276 59.018 -0.179 0.000 1.676 175 C CB -0.857 26.840 27.740 -0.072 0.000 2.314 175 C HN 0.758 nan 8.230 nan 0.000 0.509 176 Y N 4.987 125.337 120.300 0.085 0.000 2.556 176 Y HA 0.205 4.762 4.550 0.011 0.000 0.352 176 Y C 2.013 177.943 175.900 0.050 0.000 1.006 176 Y CA -0.019 58.105 58.100 0.040 0.000 1.277 176 Y CB 0.735 39.193 38.460 -0.003 0.000 1.136 176 Y HN 0.819 nan 8.280 nan 0.000 0.523 177 T N -2.709 111.926 114.554 0.136 0.000 2.995 177 T HA -0.138 4.219 4.350 0.012 0.000 0.269 177 T C 1.217 175.972 174.700 0.092 0.000 1.091 177 T CA 1.195 63.354 62.100 0.097 0.000 1.128 177 T CB 0.026 68.930 68.868 0.060 0.000 0.891 177 T HN 0.414 nan 8.240 nan 0.000 0.492 178 D N 1.991 122.450 120.400 0.097 0.000 2.221 178 D HA -0.075 4.573 4.640 0.012 0.000 0.204 178 D C 1.431 177.773 176.300 0.069 0.000 0.982 178 D CA 0.925 54.965 54.000 0.067 0.000 0.857 178 D CB -0.342 40.488 40.800 0.050 0.000 0.934 178 D HN 0.451 nan 8.370 nan 0.000 0.475 179 D N -0.198 120.264 120.400 0.104 0.000 2.355 179 D HA 0.035 4.682 4.640 0.012 0.000 0.218 179 D C 0.568 176.927 176.300 0.098 0.000 1.004 179 D CA 0.079 54.142 54.000 0.104 0.000 0.880 179 D CB 0.312 41.203 40.800 0.151 0.000 0.911 179 D HN 0.302 nan 8.370 nan 0.000 0.528 180 I N 1.353 121.978 120.570 0.092 0.000 2.337 180 I HA 0.107 4.284 4.170 0.012 0.000 0.291 180 I C 0.447 176.585 176.117 0.034 0.000 1.046 180 I CA -0.365 60.983 61.300 0.080 0.000 1.324 180 I CB 0.613 38.663 38.000 0.082 0.000 1.409 180 I HN -0.444 nan 8.210 nan 0.000 0.494 181 K N 3.710 124.128 120.400 0.031 0.000 2.139 181 K HA 0.367 4.695 4.320 0.012 0.000 0.243 181 K C -0.060 176.530 176.600 -0.017 0.000 0.983 181 K CA -0.605 55.687 56.287 0.009 0.000 0.890 181 K CB 1.433 33.945 32.500 0.020 0.000 1.090 181 K HN 0.445 nan 8.250 nan 0.000 0.445 182 S N 0.515 116.202 115.700 -0.023 0.000 2.575 182 S HA 0.267 4.744 4.470 0.012 0.000 0.295 182 S C 1.154 175.741 174.600 -0.022 0.000 1.267 182 S CA 1.404 59.583 58.200 -0.035 0.000 1.074 182 S CB -0.691 62.495 63.200 -0.023 0.000 0.829 182 S HN 0.796 nan 8.310 nan 0.000 0.497 183 G N 4.230 113.009 108.800 -0.034 0.000 2.253 183 G HA2 -0.228 3.740 3.960 0.012 0.000 0.251 183 G HA3 -0.228 3.740 3.960 0.012 0.000 0.251 183 G C -0.139 174.774 174.900 0.022 0.000 0.998 183 G CA 0.152 45.248 45.100 -0.007 0.000 0.621 183 G HN 0.746 nan 8.290 nan 0.000 0.524 184 D N 1.196 121.614 120.400 0.030 0.000 2.581 184 D HA 0.306 4.953 4.640 0.012 0.000 0.238 184 D C 1.851 178.263 176.300 0.187 0.000 1.145 184 D CA 1.280 55.341 54.000 0.102 0.000 0.866 184 D CB 0.974 41.857 40.800 0.138 0.000 1.151 184 D HN 0.521 nan 8.370 nan 0.000 0.500 185 T N -0.077 114.571 114.554 0.157 0.000 3.086 185 T HA 0.236 4.594 4.350 0.012 0.000 0.250 185 T C 0.927 175.692 174.700 0.108 0.000 1.074 185 T CA -0.172 62.028 62.100 0.167 0.000 0.988 185 T CB 0.108 69.037 68.868 0.101 0.000 0.988 185 T HN 0.255 nan 8.240 nan 0.000 0.530 186 I N 1.898 122.523 120.570 0.093 0.000 2.436 186 I HA 0.458 4.635 4.170 0.012 0.000 0.289 186 I C -1.180 174.911 176.117 -0.042 0.000 1.010 186 I CA -1.408 59.892 61.300 0.000 0.000 1.098 186 I CB 2.247 40.257 38.000 0.016 0.000 1.266 186 I HN 0.061 nan 8.210 nan 0.000 0.434 187 L N 7.786 128.886 121.223 -0.205 0.000 2.265 187 L HA 0.410 4.758 4.340 0.012 0.000 0.289 187 L C -0.267 176.524 176.870 -0.132 0.000 1.033 187 L CA -0.115 54.579 54.840 -0.243 0.000 0.814 187 L CB 0.742 42.493 42.059 -0.515 0.000 1.203 187 L HN 0.494 nan 8.230 nan 0.000 0.423 188 K N 5.847 126.217 120.400 -0.050 0.000 2.213 188 K HA 0.627 4.955 4.320 0.012 0.000 0.270 188 K C -1.610 174.958 176.600 -0.053 0.000 1.002 188 K CA -0.482 55.768 56.287 -0.062 0.000 0.868 188 K CB 0.730 33.223 32.500 -0.011 0.000 1.093 188 K HN 0.721 nan 8.250 nan 0.000 0.454 189 L N 4.952 126.093 121.223 -0.137 0.000 2.362 189 L HA 0.409 4.756 4.340 0.012 0.000 0.275 189 L C -1.031 175.736 176.870 -0.172 0.000 0.998 189 L CA -1.191 53.584 54.840 -0.107 0.000 0.820 189 L CB 1.216 43.184 42.059 -0.152 0.000 1.270 189 L HN 0.591 nan 8.230 nan 0.000 0.415 190 Y N 2.752 123.039 120.300 -0.022 0.000 2.327 190 Y HA 0.291 4.847 4.550 0.011 0.000 0.336 190 Y C 0.093 175.992 175.900 -0.001 0.000 1.035 190 Y CA -0.483 57.644 58.100 0.045 0.000 1.165 190 Y CB 1.509 40.077 38.460 0.179 0.000 1.181 190 Y HN 0.353 nan 8.280 nan 0.000 0.494 191 L N 6.113 127.401 121.223 0.108 0.000 2.385 191 L HA 0.333 4.681 4.340 0.012 0.000 0.281 191 L C -0.622 176.363 176.870 0.193 0.000 1.106 191 L CA -0.287 54.615 54.840 0.102 0.000 0.856 191 L CB -0.115 41.991 42.059 0.078 0.000 1.186 191 L HN 0.419 nan 8.230 nan 0.000 0.453 192 R N 5.488 126.095 120.500 0.178 0.000 2.215 192 R HA 0.265 4.612 4.340 0.012 0.000 0.336 192 R C -1.324 175.094 176.300 0.197 0.000 0.996 192 R CA -0.504 55.703 56.100 0.179 0.000 0.847 192 R CB 0.783 31.164 30.300 0.135 0.000 1.127 192 R HN 0.548 nan 8.270 nan 0.000 0.465 193 Y N 2.799 123.112 120.300 0.021 0.000 2.356 193 Y HA 0.383 4.938 4.550 0.009 0.000 0.334 193 Y C -0.664 175.157 175.900 -0.132 0.000 0.958 193 Y CA -1.413 56.627 58.100 -0.100 0.000 1.196 193 Y CB 0.927 39.387 38.460 0.001 0.000 1.137 193 Y HN 0.408 nan 8.280 nan 0.000 0.485 194 K N 5.934 126.258 120.400 -0.128 0.000 2.323 194 K HA 0.662 4.989 4.320 0.012 0.000 0.259 194 K C -1.846 174.541 176.600 -0.355 0.000 0.947 194 K CA -0.743 55.392 56.287 -0.253 0.000 0.819 194 K CB 1.341 33.765 32.500 -0.127 0.000 1.109 194 K HN 0.494 nan 8.250 nan 0.000 0.429 195 V N 3.752 123.402 119.914 -0.441 0.000 2.394 195 V HA 0.166 4.294 4.120 0.012 0.000 0.282 195 V C 0.126 176.054 176.094 -0.276 0.000 1.031 195 V CA -0.648 61.392 62.300 -0.432 0.000 0.881 195 V CB 1.299 32.840 31.823 -0.470 0.000 0.982 195 V HN 0.831 nan 8.190 nan 0.000 0.451 196 E N 3.972 124.032 120.200 -0.234 0.000 1.892 196 E HA 0.241 4.598 4.350 0.012 0.000 0.271 196 E C -0.821 175.703 176.600 -0.126 0.000 1.146 196 E CA 0.007 56.319 56.400 -0.145 0.000 1.096 196 E CB 0.113 29.749 29.700 -0.106 0.000 1.155 196 E HN 0.761 nan 8.360 nan 0.000 0.458 197 D N 1.158 121.486 120.400 -0.120 0.000 2.692 197 D HA 0.119 4.766 4.640 0.012 0.000 0.290 197 D C -1.019 175.237 176.300 -0.073 0.000 1.281 197 D CA -0.529 53.419 54.000 -0.087 0.000 0.804 197 D CB 1.292 42.040 40.800 -0.087 0.000 1.331 197 D HN 0.104 nan 8.370 nan 0.000 0.432 198 E N 0.799 120.968 120.200 -0.052 0.000 2.383 198 E HA 0.189 4.546 4.350 0.012 0.000 0.264 198 E C -1.582 174.992 176.600 -0.043 0.000 1.050 198 E CA -1.277 55.097 56.400 -0.042 0.000 0.896 198 E CB 0.671 30.354 29.700 -0.029 0.000 0.982 198 E HN 0.193 nan 8.360 nan 0.000 0.424 199 P HA -0.210 nan 4.420 nan 0.000 0.216 199 P C 1.011 178.295 177.300 -0.026 0.000 1.153 199 P CA 2.083 65.160 63.100 -0.037 0.000 0.858 199 P CB 0.182 31.864 31.700 -0.030 0.000 0.789 200 A N -0.237 122.572 122.820 -0.018 0.000 1.930 200 A HA -0.059 4.269 4.320 0.012 0.000 0.217 200 A C 2.329 179.909 177.584 -0.006 0.000 1.175 200 A CA 1.985 54.017 52.037 -0.009 0.000 0.627 200 A CB -1.533 17.463 19.000 -0.007 0.000 0.815 200 A HN 0.204 nan 8.150 nan 0.000 0.443 201 A N -0.081 122.733 122.820 -0.012 0.000 1.969 201 A HA -0.012 4.315 4.320 0.012 0.000 0.218 201 A C 2.069 179.651 177.584 -0.004 0.000 1.169 201 A CA 1.319 53.352 52.037 -0.006 0.000 0.635 201 A CB -0.569 18.424 19.000 -0.011 0.000 0.810 201 A HN 0.499 nan 8.150 nan 0.000 0.445 202 I N -0.087 120.470 120.570 -0.022 0.000 2.142 202 I HA -0.303 3.874 4.170 0.012 0.000 0.240 202 I C 2.971 179.093 176.117 0.008 0.000 1.078 202 I CA 1.175 62.461 61.300 -0.024 0.000 1.343 202 I CB -0.428 37.530 38.000 -0.070 0.000 1.046 202 I HN 0.341 nan 8.210 nan 0.000 0.405 203 A N 0.656 123.479 122.820 0.004 0.000 1.978 203 A HA -0.267 4.060 4.320 0.012 0.000 0.220 203 A C 2.341 179.944 177.584 0.031 0.000 1.170 203 A CA 2.297 54.346 52.037 0.019 0.000 0.636 203 A CB -1.035 17.973 19.000 0.013 0.000 0.810 203 A HN 0.524 nan 8.150 nan 0.000 0.448 204 E N 0.093 120.309 120.200 0.027 0.000 2.358 204 E HA 0.018 4.375 4.350 0.012 0.000 0.195 204 E C 1.166 177.790 176.600 0.040 0.000 1.010 204 E CA 0.280 56.697 56.400 0.029 0.000 0.856 204 E CB -0.526 29.187 29.700 0.021 0.000 0.795 204 E HN 0.739 nan 8.360 nan 0.000 0.504 205 R N -0.584 119.950 120.500 0.056 0.000 2.522 205 R HA 0.418 4.765 4.340 0.012 0.000 0.284 205 R C 0.526 176.864 176.300 0.065 0.000 1.032 205 R CA 0.546 56.689 56.100 0.072 0.000 1.049 205 R CB 0.775 31.149 30.300 0.125 0.000 0.956 205 R HN 0.340 nan 8.270 nan 0.000 0.422 206 A N 2.218 125.063 122.820 0.041 0.000 2.704 206 A HA 0.116 4.443 4.320 0.012 0.000 0.260 206 A C -0.047 177.533 177.584 -0.005 0.000 1.144 206 A CA -0.313 51.739 52.037 0.025 0.000 0.985 206 A CB 0.772 19.786 19.000 0.024 0.000 1.256 206 A HN 0.564 nan 8.150 nan 0.000 0.598 207 T N 1.502 116.042 114.554 -0.023 0.000 2.728 207 T HA 0.305 4.662 4.350 0.012 0.000 0.296 207 T C 0.182 174.805 174.700 -0.128 0.000 0.940 207 T CA -0.236 61.824 62.100 -0.066 0.000 1.013 207 T CB 0.686 69.516 68.868 -0.064 0.000 0.912 207 T HN 0.452 nan 8.240 nan 0.000 0.484 208 R N 2.595 123.014 120.500 -0.136 0.000 2.489 208 R HA 0.337 4.684 4.340 0.012 0.000 0.287 208 R C -0.143 175.975 176.300 -0.303 0.000 1.053 208 R CA 0.222 56.205 56.100 -0.195 0.000 1.036 208 R CB 0.369 30.579 30.300 -0.149 0.000 0.966 208 R HN 0.598 nan 8.270 nan 0.000 0.432 209 T N 1.608 115.879 114.554 -0.472 0.000 2.868 209 T HA 0.407 4.764 4.350 0.012 0.000 0.306 209 T C -1.479 172.816 174.700 -0.675 0.000 1.224 209 T CA -0.612 61.137 62.100 -0.585 0.000 1.012 209 T CB 1.289 69.782 68.868 -0.624 0.000 1.221 209 T HN 0.689 nan 8.240 nan 0.000 0.499 210 S N 1.644 116.968 115.700 -0.627 0.000 2.513 210 S HA 0.901 5.378 4.470 0.012 0.000 0.299 210 S C -0.972 173.289 174.600 -0.564 0.000 1.087 210 S CA -0.627 57.127 58.200 -0.744 0.000 1.012 210 S CB 1.768 64.124 63.200 -1.407 0.000 1.044 210 S HN 0.646 nan 8.310 nan 0.000 0.485 211 S N 1.095 116.590 115.700 -0.341 0.000 2.541 211 S HA 0.630 5.108 4.470 0.012 0.000 0.271 211 S C -1.405 173.052 174.600 -0.238 0.000 1.133 211 S CA -0.718 57.333 58.200 -0.247 0.000 0.876 211 S CB 0.613 63.789 63.200 -0.040 0.000 1.105 211 S HN 0.612 nan 8.310 nan 0.000 0.470 212 F N 2.129 122.052 119.950 -0.046 0.000 2.385 212 F HA 0.515 5.050 4.527 0.013 0.000 0.336 212 F C 0.839 176.559 175.800 -0.134 0.000 1.100 212 F CA -0.349 57.624 58.000 -0.045 0.000 1.116 212 F CB 0.903 39.897 39.000 -0.009 0.000 1.166 212 F HN 0.110 nan 8.300 nan 0.000 0.511 213 K N 2.523 122.942 120.400 0.031 0.000 2.463 213 K HA 0.699 5.026 4.320 0.012 0.000 0.255 213 K C -1.001 175.465 176.600 -0.224 0.000 0.942 213 K CA -0.625 55.571 56.287 -0.151 0.000 0.814 213 K CB 2.084 34.474 32.500 -0.183 0.000 1.122 213 K HN 0.638 nan 8.250 nan 0.000 0.425 214 A N 3.373 125.976 122.820 -0.362 0.000 2.317 214 A HA 0.707 5.035 4.320 0.012 0.000 0.327 214 A C -1.384 175.891 177.584 -0.515 0.000 1.178 214 A CA -0.550 51.294 52.037 -0.321 0.000 0.817 214 A CB 0.413 19.262 19.000 -0.252 0.000 1.189 214 A HN 0.604 nan 8.150 nan 0.000 0.489 215 Y N 0.932 121.184 120.300 -0.080 0.000 2.326 215 Y HA 0.334 4.891 4.550 0.012 0.000 0.329 215 Y C 0.373 176.256 175.900 -0.029 0.000 0.973 215 Y CA -0.644 57.428 58.100 -0.047 0.000 1.162 215 Y CB 1.645 40.075 38.460 -0.050 0.000 1.147 215 Y HN 0.656 nan 8.280 nan 0.000 0.456 216 E N 4.912 125.166 120.200 0.089 0.000 2.217 216 E HA 0.150 4.507 4.350 0.012 0.000 0.279 216 E C 0.246 176.899 176.600 0.088 0.000 1.068 216 E CA 0.077 56.523 56.400 0.077 0.000 0.882 216 E CB 0.643 30.371 29.700 0.046 0.000 1.039 216 E HN 0.851 nan 8.360 nan 0.000 0.418 217 I N 1.299 121.915 120.570 0.076 0.000 3.927 217 I HA 0.112 4.289 4.170 0.012 0.000 0.332 217 I C 1.356 177.488 176.117 0.025 0.000 1.485 217 I CA -0.248 61.076 61.300 0.040 0.000 1.131 217 I CB 0.280 38.282 38.000 0.004 0.000 1.092 217 I HN 0.200 nan 8.210 nan 0.000 0.410 218 S N 0.787 116.515 115.700 0.046 0.000 2.382 218 S HA -0.212 4.266 4.470 0.012 0.000 0.228 218 S C 1.837 176.459 174.600 0.037 0.000 1.027 218 S CA 1.249 59.477 58.200 0.047 0.000 0.991 218 S CB -0.564 62.670 63.200 0.057 0.000 0.823 218 S HN 0.677 nan 8.310 nan 0.000 0.469 219 Q N 0.546 120.366 119.800 0.033 0.000 2.119 219 Q HA 0.114 4.461 4.340 0.012 0.000 0.201 219 Q C 2.236 178.252 176.000 0.027 0.000 0.972 219 Q CA 1.360 57.181 55.803 0.029 0.000 0.847 219 Q CB -0.350 28.403 28.738 0.026 0.000 0.903 219 Q HN 0.600 nan 8.270 nan 0.000 0.433 220 I N 0.473 121.053 120.570 0.016 0.000 2.202 220 I HA -0.289 3.888 4.170 0.012 0.000 0.242 220 I C 2.064 178.202 176.117 0.034 0.000 1.091 220 I CA 1.016 62.322 61.300 0.009 0.000 1.368 220 I CB -0.101 37.884 38.000 -0.026 0.000 1.058 220 I HN 0.202 nan 8.210 nan 0.000 0.410 221 L N -0.094 121.134 121.223 0.008 0.000 2.042 221 L HA -0.218 4.129 4.340 0.012 0.000 0.210 221 L C 2.757 179.700 176.870 0.121 0.000 1.076 221 L CA 1.026 55.886 54.840 0.034 0.000 0.749 221 L CB -0.622 41.412 42.059 -0.041 0.000 0.893 221 L HN 0.189 nan 8.230 nan 0.000 0.432 222 R N 0.130 120.675 120.500 0.075 0.000 2.083 222 R HA -0.140 4.207 4.340 0.012 0.000 0.237 222 R C 2.158 178.490 176.300 0.054 0.000 1.137 222 R CA 1.224 57.361 56.100 0.061 0.000 0.951 222 R CB -0.728 29.597 30.300 0.042 0.000 0.851 222 R HN 0.374 nan 8.270 nan 0.000 0.434 223 E N -0.298 119.936 120.200 0.057 0.000 2.106 223 E HA -0.181 4.176 4.350 0.012 0.000 0.192 223 E C 1.865 178.493 176.600 0.046 0.000 0.984 223 E CA 0.836 57.261 56.400 0.043 0.000 0.806 223 E CB -0.367 29.358 29.700 0.041 0.000 0.750 223 E HN 0.401 nan 8.360 nan 0.000 0.458 224 Y N 1.873 122.161 120.300 -0.021 0.000 2.181 224 Y HA -0.208 4.349 4.550 0.012 0.000 0.288 224 Y C 2.336 178.226 175.900 -0.016 0.000 1.146 224 Y CA 2.075 60.161 58.100 -0.023 0.000 1.164 224 Y CB -0.532 37.899 38.460 -0.049 0.000 0.982 224 Y HN -0.095 nan 8.280 nan 0.000 0.515 225 T N 1.540 115.990 114.554 -0.174 0.000 2.746 225 T HA -0.188 4.169 4.350 0.012 0.000 0.267 225 T C 1.976 176.561 174.700 -0.191 0.000 1.039 225 T CA 1.910 63.877 62.100 -0.221 0.000 1.142 225 T CB -0.528 68.337 68.868 -0.004 0.000 0.866 225 T HN 0.344 nan 8.240 nan 0.000 0.444 226 L N 0.308 121.467 121.223 -0.106 0.000 2.083 226 L HA -0.078 4.270 4.340 0.012 0.000 0.209 226 L C 2.656 179.467 176.870 -0.098 0.000 1.083 226 L CA 1.051 55.845 54.840 -0.076 0.000 0.752 226 L CB -0.324 41.714 42.059 -0.035 0.000 0.899 226 L HN 0.113 nan 8.230 nan 0.000 0.433 227 K N -0.454 119.869 120.400 -0.128 0.000 2.137 227 K HA 0.016 4.343 4.320 0.012 0.000 0.202 227 K C 2.273 178.780 176.600 -0.156 0.000 1.052 227 K CA 1.419 57.641 56.287 -0.108 0.000 0.961 227 K CB -0.152 32.307 32.500 -0.068 0.000 0.741 227 K HN 0.356 nan 8.250 nan 0.000 0.452 228 S N -0.595 114.925 115.700 -0.301 0.000 2.478 228 S HA 0.097 4.574 4.470 0.012 0.000 0.222 228 S C 1.610 176.084 174.600 -0.209 0.000 1.008 228 S CA 0.810 58.828 58.200 -0.303 0.000 0.928 228 S CB 0.065 62.910 63.200 -0.592 0.000 0.781 228 S HN 0.378 nan 8.310 nan 0.000 0.518 229 G N 0.744 109.424 108.800 -0.200 0.000 2.184 229 G HA2 -0.226 3.741 3.960 0.012 0.000 0.264 229 G HA3 -0.226 3.741 3.960 0.012 0.000 0.264 229 G C -0.066 174.773 174.900 -0.101 0.000 0.975 229 G CA 0.320 45.349 45.100 -0.118 0.000 0.642 229 G HN 0.571 nan 8.290 nan 0.000 0.536 230 Q N 0.164 119.869 119.800 -0.159 0.000 2.235 230 Q HA 0.440 4.787 4.340 0.012 0.000 0.250 230 Q C 1.807 177.822 176.000 0.025 0.000 0.909 230 Q CA 0.406 56.184 55.803 -0.040 0.000 0.910 230 Q CB 1.317 30.072 28.738 0.028 0.000 1.223 230 Q HN 0.491 nan 8.270 nan 0.000 0.432 231 T N -0.890 113.712 114.554 0.080 0.000 2.915 231 T HA -0.071 4.286 4.350 0.012 0.000 0.269 231 T C 0.376 175.185 174.700 0.182 0.000 1.071 231 T CA 0.889 63.051 62.100 0.105 0.000 1.132 231 T CB 0.073 68.993 68.868 0.088 0.000 0.878 231 T HN 0.645 nan 8.240 nan 0.000 0.479 232 K N -0.072 120.475 120.400 0.246 0.000 2.610 232 K HA 0.535 4.862 4.320 0.012 0.000 0.278 232 K C -3.570 173.178 176.600 0.247 0.000 0.964 232 K CA -2.065 54.381 56.287 0.265 0.000 0.859 232 K CB 0.977 33.663 32.500 0.310 0.000 1.434 232 K HN -0.170 nan 8.250 nan 0.000 0.410 233 P HA 0.106 nan 4.420 nan 0.000 0.277 233 P C 0.059 177.400 177.300 0.067 0.000 1.240 233 P CA -0.410 62.633 63.100 -0.095 0.000 0.798 233 P CB 1.567 32.938 31.700 -0.549 0.000 0.979 234 A N 3.059 125.924 122.820 0.076 0.000 1.929 234 A HA -0.060 4.267 4.320 0.012 0.000 0.216 234 A C 0.942 178.576 177.584 0.083 0.000 1.176 234 A CA 1.445 53.535 52.037 0.089 0.000 0.628 234 A CB -0.553 18.486 19.000 0.066 0.000 0.816 234 A HN 0.719 nan 8.150 nan 0.000 0.444 235 K N -1.444 118.972 120.400 0.026 0.000 2.551 235 K HA 0.695 5.022 4.320 0.012 0.000 0.269 235 K C -1.634 174.928 176.600 -0.063 0.000 0.949 235 K CA -0.772 55.526 56.287 0.019 0.000 0.849 235 K CB 1.252 33.767 32.500 0.024 0.000 1.411 235 K HN 0.038 nan 8.250 nan 0.000 0.432 236 I N 2.103 122.643 120.570 -0.050 0.000 2.377 236 I HA 0.291 4.468 4.170 0.012 0.000 0.293 236 I C -0.293 175.787 176.117 -0.061 0.000 0.987 236 I CA -0.758 60.478 61.300 -0.106 0.000 1.185 236 I CB 2.157 40.085 38.000 -0.120 0.000 1.341 236 I HN 0.820 nan 8.210 nan 0.000 0.455 237 T N 4.329 118.834 114.554 -0.081 0.000 2.856 237 T HA 0.658 5.016 4.350 0.012 0.000 0.283 237 T C -0.518 174.124 174.700 -0.097 0.000 1.008 237 T CA -0.749 61.313 62.100 -0.063 0.000 0.997 237 T CB 1.799 70.628 68.868 -0.065 0.000 0.992 237 T HN 0.205 nan 8.240 nan 0.000 0.454 238 I N 3.241 123.780 120.570 -0.052 0.000 2.389 238 I HA 0.359 4.537 4.170 0.012 0.000 0.288 238 I C -0.424 175.673 176.117 -0.034 0.000 0.999 238 I CA -1.147 60.108 61.300 -0.075 0.000 1.129 238 I CB 1.612 39.575 38.000 -0.060 0.000 1.288 238 I HN 0.539 nan 8.210 nan 0.000 0.444 239 V N 5.897 125.714 119.914 -0.162 0.000 2.333 239 V HA 0.700 4.827 4.120 0.012 0.000 0.274 239 V C 0.472 176.569 176.094 0.004 0.000 1.028 239 V CA -0.483 61.721 62.300 -0.159 0.000 0.851 239 V CB 1.235 32.739 31.823 -0.532 0.000 1.000 239 V HN 0.864 nan 8.190 nan 0.000 0.456 240 A N 4.543 127.430 122.820 0.112 0.000 2.374 240 A HA 0.730 5.057 4.320 0.012 0.000 0.317 240 A C -0.460 177.221 177.584 0.162 0.000 1.094 240 A CA -0.749 51.383 52.037 0.159 0.000 0.765 240 A CB 1.268 20.381 19.000 0.189 0.000 1.268 240 A HN 0.749 nan 8.150 nan 0.000 0.438 241 Q N 1.437 121.342 119.800 0.175 0.000 2.322 241 Q HA 0.365 4.713 4.340 0.012 0.000 0.256 241 Q C -0.377 175.725 176.000 0.170 0.000 0.960 241 Q CA -0.187 55.711 55.803 0.158 0.000 0.934 241 Q CB 1.034 29.863 28.738 0.152 0.000 1.200 241 Q HN 0.780 nan 8.270 nan 0.000 0.435 242 Q N 1.908 121.792 119.800 0.141 0.000 2.433 242 Q HA 0.587 4.934 4.340 0.012 0.000 0.279 242 Q C -1.210 174.847 176.000 0.096 0.000 1.105 242 Q CA -1.084 54.800 55.803 0.134 0.000 0.815 242 Q CB 1.949 30.769 28.738 0.137 0.000 1.403 242 Q HN 0.331 nan 8.270 nan 0.000 0.435 243 N N -0.039 118.710 118.700 0.081 0.000 2.549 243 N HA 0.155 4.902 4.740 0.012 0.000 0.290 243 N C -0.467 175.023 175.510 -0.033 0.000 1.122 243 N CA 0.601 53.679 53.050 0.048 0.000 0.885 243 N CB 2.006 40.551 38.487 0.096 0.000 1.455 243 N HN 0.845 nan 8.380 nan 0.000 0.521 244 E N 2.238 122.311 120.200 -0.213 0.000 2.427 244 E HA -0.048 4.310 4.350 0.012 0.000 0.196 244 E C 0.096 176.390 176.600 -0.510 0.000 1.028 244 E CA 1.067 57.219 56.400 -0.413 0.000 0.864 244 E CB -0.366 28.930 29.700 -0.673 0.000 0.813 244 E HN 0.691 nan 8.360 nan 0.000 0.514 245 Y N -0.191 120.138 120.300 0.049 0.000 2.607 245 Y HA 0.214 4.770 4.550 0.011 0.000 0.276 245 Y C 0.878 176.802 175.900 0.040 0.000 1.117 245 Y CA 0.395 58.518 58.100 0.038 0.000 1.273 245 Y CB 0.594 39.074 38.460 0.032 0.000 1.282 245 Y HN 0.486 nan 8.280 nan 0.000 0.514 246 N N -2.258 116.551 118.700 0.182 0.000 3.039 246 N HA 0.190 4.937 4.740 0.012 0.000 0.257 246 N C -1.028 174.549 175.510 0.111 0.000 1.497 246 N CA -0.753 52.374 53.050 0.128 0.000 0.861 246 N CB 0.336 38.895 38.487 0.119 0.000 1.479 246 N HN -0.229 nan 8.380 nan 0.000 0.547 247 N N -1.275 117.483 118.700 0.096 0.000 2.320 247 N HA 0.202 4.950 4.740 0.012 0.000 0.237 247 N C -1.262 174.291 175.510 0.073 0.000 1.129 247 N CA -0.100 53.010 53.050 0.100 0.000 0.854 247 N CB 0.105 38.654 38.487 0.102 0.000 1.083 247 N HN 0.353 nan 8.380 nan 0.000 0.504 248 K N 0.674 121.116 120.400 0.070 0.000 2.253 248 K HA 0.115 4.442 4.320 0.012 0.000 0.277 248 K C 0.658 177.290 176.600 0.053 0.000 1.053 248 K CA -0.470 55.847 56.287 0.049 0.000 0.892 248 K CB 1.814 34.342 32.500 0.047 0.000 1.102 248 K HN 0.014 nan 8.250 nan 0.000 0.469 249 L N 2.733 123.977 121.223 0.035 0.000 2.017 249 L HA -0.149 4.199 4.340 0.012 0.000 0.208 249 L C 1.253 178.148 176.870 0.042 0.000 1.073 249 L CA 1.974 56.838 54.840 0.040 0.000 0.745 249 L CB -0.018 42.051 42.059 0.015 0.000 0.894 249 L HN 0.591 nan 8.230 nan 0.000 0.432 250 E N 0.282 120.500 120.200 0.030 0.000 2.416 250 E HA -0.013 4.345 4.350 0.012 0.000 0.189 250 E C -0.145 176.476 176.600 0.034 0.000 1.091 250 E CA 0.044 56.461 56.400 0.028 0.000 0.889 250 E CB -0.768 28.942 29.700 0.017 0.000 1.015 250 E HN 0.575 nan 8.360 nan 0.000 0.479 251 D N 0.103 120.531 120.400 0.046 0.000 2.341 251 D HA -0.005 4.643 4.640 0.012 0.000 0.245 251 D C 1.385 177.719 176.300 0.058 0.000 1.106 251 D CA 0.185 54.216 54.000 0.053 0.000 0.905 251 D CB 1.040 41.883 40.800 0.071 0.000 1.202 251 D HN -0.053 nan 8.370 nan 0.000 0.426 252 T N -0.884 113.701 114.554 0.051 0.000 3.051 252 T HA -0.089 4.269 4.350 0.012 0.000 0.269 252 T C 1.598 176.343 174.700 0.076 0.000 1.127 252 T CA 0.562 62.692 62.100 0.051 0.000 1.107 252 T CB -0.076 68.813 68.868 0.035 0.000 0.898 252 T HN 0.162 nan 8.240 nan 0.000 0.517 253 S N 0.983 116.748 115.700 0.108 0.000 2.562 253 S HA 0.096 4.573 4.470 0.012 0.000 0.221 253 S C 0.775 175.457 174.600 0.136 0.000 0.975 253 S CA 0.009 58.312 58.200 0.172 0.000 0.918 253 S CB -0.198 63.194 63.200 0.319 0.000 0.772 253 S HN 0.596 nan 8.310 nan 0.000 0.531 254 T N 3.858 118.474 114.554 0.103 0.000 2.779 254 T HA 0.426 4.783 4.350 0.012 0.000 0.296 254 T C 0.149 174.896 174.700 0.078 0.000 0.938 254 T CA -0.034 62.120 62.100 0.090 0.000 1.119 254 T CB 0.010 68.928 68.868 0.083 0.000 0.891 254 T HN 0.352 nan 8.240 nan 0.000 0.526 255 I N -0.036 120.578 120.570 0.074 0.000 2.957 255 I HA 0.749 4.926 4.170 0.012 0.000 0.310 255 I C -0.291 175.865 176.117 0.065 0.000 1.063 255 I CA -1.407 59.929 61.300 0.060 0.000 1.033 255 I CB 2.064 40.090 38.000 0.044 0.000 1.230 255 I HN 0.368 nan 8.210 nan 0.000 0.447 256 E N 2.636 122.867 120.200 0.053 0.000 2.197 256 E HA 0.406 4.763 4.350 0.012 0.000 0.281 256 E C -1.116 175.494 176.600 0.017 0.000 0.995 256 E CA -0.744 55.690 56.400 0.056 0.000 0.808 256 E CB 1.299 31.036 29.700 0.061 0.000 1.093 256 E HN 0.595 nan 8.360 nan 0.000 0.394 257 K N 3.216 123.626 120.400 0.016 0.000 2.443 257 K HA 0.401 4.728 4.320 0.012 0.000 0.252 257 K C -1.745 174.799 176.600 -0.093 0.000 0.933 257 K CA -0.827 55.408 56.287 -0.087 0.000 0.792 257 K CB 1.744 34.153 32.500 -0.151 0.000 1.185 257 K HN 0.331 nan 8.250 nan 0.000 0.425 258 V N 5.127 124.931 119.914 -0.183 0.000 2.370 258 V HA 0.352 4.480 4.120 0.012 0.000 0.283 258 V C -1.093 174.881 176.094 -0.201 0.000 1.023 258 V CA -0.597 61.632 62.300 -0.117 0.000 0.857 258 V CB 0.576 32.344 31.823 -0.092 0.000 0.985 258 V HN 0.634 nan 8.190 nan 0.000 0.443 259 Y N 2.510 122.777 120.300 -0.055 0.000 2.387 259 Y HA 0.521 5.079 4.550 0.013 0.000 0.336 259 Y C 0.580 176.457 175.900 -0.039 0.000 1.067 259 Y CA -0.767 57.310 58.100 -0.039 0.000 1.114 259 Y CB 1.455 39.891 38.460 -0.039 0.000 1.208 259 Y HN 0.579 nan 8.280 nan 0.000 0.458 260 E N 3.559 123.826 120.200 0.111 0.000 2.179 260 E HA 0.548 4.906 4.350 0.012 0.000 0.275 260 E C -1.168 175.479 176.600 0.079 0.000 0.945 260 E CA -0.640 55.798 56.400 0.063 0.000 0.792 260 E CB 2.047 31.766 29.700 0.033 0.000 1.125 260 E HN 0.482 nan 8.360 nan 0.000 0.397 261 I N 2.841 123.448 120.570 0.062 0.000 2.411 261 I HA 0.131 4.308 4.170 0.012 0.000 0.284 261 I C -0.163 176.006 176.117 0.087 0.000 1.012 261 I CA -0.827 60.523 61.300 0.083 0.000 1.119 261 I CB 1.264 39.313 38.000 0.082 0.000 1.261 261 I HN 0.251 nan 8.210 nan 0.000 0.448 262 E N 5.397 125.645 120.200 0.081 0.000 2.328 262 E HA -0.022 4.335 4.350 0.012 0.000 0.265 262 E C -0.907 175.755 176.600 0.105 0.000 1.057 262 E CA -0.054 56.392 56.400 0.077 0.000 0.916 262 E CB 0.655 30.383 29.700 0.047 0.000 0.993 262 E HN 0.337 nan 8.360 nan 0.000 0.446 263 Y N 3.825 124.121 120.300 -0.006 0.000 2.404 263 Y HA 0.136 4.694 4.550 0.012 0.000 0.344 263 Y C -0.053 175.847 175.900 -0.000 0.000 0.995 263 Y CA -0.121 57.973 58.100 -0.010 0.000 1.201 263 Y CB 0.480 38.917 38.460 -0.038 0.000 1.151 263 Y HN 0.182 nan 8.280 nan 0.000 0.517 264 K N 4.351 124.424 120.400 -0.544 0.000 2.203 264 K HA 0.565 4.892 4.320 0.012 0.000 0.251 264 K C -0.601 175.667 176.600 -0.553 0.000 0.944 264 K CA -0.863 55.180 56.287 -0.407 0.000 0.829 264 K CB 1.851 34.226 32.500 -0.209 0.000 1.125 264 K HN 0.726 nan 8.250 nan 0.000 0.430 265 T N -2.742 111.625 114.554 -0.312 0.000 2.896 265 T HA 0.433 4.790 4.350 0.012 0.000 0.297 265 T C 0.838 175.469 174.700 -0.114 0.000 1.108 265 T CA -0.736 61.236 62.100 -0.213 0.000 1.004 265 T CB 1.769 70.562 68.868 -0.126 0.000 1.159 265 T HN 0.467 nan 8.240 nan 0.000 0.499 266 A N 0.590 123.363 122.820 -0.079 0.000 2.019 266 A HA 0.146 4.473 4.320 0.012 0.000 0.219 266 A C 0.908 178.472 177.584 -0.032 0.000 1.164 266 A CA 1.073 53.080 52.037 -0.051 0.000 0.644 266 A CB -0.757 18.219 19.000 -0.039 0.000 0.805 266 A HN 0.853 nan 8.150 nan 0.000 0.449 267 E N 0.000 120.187 120.200 -0.021 0.000 2.725 267 E HA 0.000 4.357 4.350 0.012 0.000 0.291 267 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 267 E CB 0.000 29.707 29.700 0.012 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440