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 3ed0_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.013 176.000 0.022 0.000 1.003 9 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 9 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 10 S N -0.911 114.678 115.700 -0.186 0.000 2.628 10 S HA 0.349 4.826 4.470 0.011 0.000 0.246 10 S C -0.386 174.169 174.600 -0.075 0.000 1.062 10 S CA -0.147 58.046 58.200 -0.011 0.000 1.028 10 S CB 0.454 63.641 63.200 -0.021 0.000 0.985 10 S HN 0.233 nan 8.310 nan 0.000 0.551 11 Q N 0.508 120.077 119.800 -0.385 0.000 2.323 11 Q HA 0.515 4.862 4.340 0.011 0.000 0.271 11 Q C -2.127 173.482 176.000 -0.652 0.000 1.048 11 Q CA -0.334 55.264 55.803 -0.343 0.000 0.792 11 Q CB 1.509 30.089 28.738 -0.264 0.000 1.280 11 Q HN 0.360 nan 8.270 nan 0.000 0.441 12 F N 2.184 121.963 119.950 -0.286 0.000 2.576 12 F HA 0.545 5.079 4.527 0.012 0.000 0.313 12 F C -0.397 175.278 175.800 -0.209 0.000 1.078 12 F CA -0.607 57.358 58.000 -0.060 0.000 0.921 12 F CB 1.299 40.275 39.000 -0.041 0.000 1.232 12 F HN 0.380 nan 8.300 nan 0.000 0.459 13 F N 1.320 121.533 119.950 0.437 0.000 2.461 13 F HA 0.390 4.925 4.527 0.013 0.000 0.337 13 F C 1.469 177.262 175.800 -0.011 0.000 1.079 13 F CA -0.640 57.392 58.000 0.053 0.000 1.032 13 F CB 0.362 39.318 39.000 -0.073 0.000 1.327 13 F HN 0.395 nan 8.300 nan 0.000 0.491 14 I N 1.127 121.781 120.570 0.140 0.000 2.315 14 I HA -0.248 3.929 4.170 0.011 0.000 0.251 14 I C 1.887 178.039 176.117 0.058 0.000 1.125 14 I CA 1.711 63.048 61.300 0.062 0.000 1.392 14 I CB -0.543 37.482 38.000 0.041 0.000 1.065 14 I HN 0.567 nan 8.210 nan 0.000 0.424 15 E N -0.247 119.946 120.200 -0.012 0.000 2.077 15 E HA -0.225 4.132 4.350 0.011 0.000 0.193 15 E C 2.129 178.792 176.600 0.105 0.000 0.989 15 E CA 1.970 58.348 56.400 -0.037 0.000 0.800 15 E CB -0.494 29.102 29.700 -0.174 0.000 0.746 15 E HN 0.705 nan 8.360 nan 0.000 0.452 16 H N -0.471 118.800 119.070 0.335 0.000 2.389 16 H HA 0.031 4.594 4.556 0.011 0.000 0.299 16 H C 2.010 177.632 175.328 0.490 0.000 1.081 16 H CA 1.019 57.396 56.048 0.549 0.000 1.345 16 H CB -0.040 30.093 29.762 0.619 0.000 1.393 16 H HN 0.083 nan 8.280 nan 0.000 0.520 17 I N 0.687 121.503 120.570 0.411 0.000 2.226 17 I HA -0.257 3.920 4.170 0.011 0.000 0.245 17 I C 1.885 178.111 176.117 0.182 0.000 1.100 17 I CA 1.131 62.605 61.300 0.290 0.000 1.374 17 I CB -0.206 37.843 38.000 0.082 0.000 1.057 17 I HN 0.242 nan 8.210 nan 0.000 0.413 18 L N -0.004 121.295 121.223 0.128 0.000 2.265 18 L HA -0.213 4.134 4.340 0.011 0.000 0.215 18 L C 2.329 179.209 176.870 0.017 0.000 1.117 18 L CA 1.212 56.089 54.840 0.061 0.000 0.782 18 L CB -0.439 41.650 42.059 0.050 0.000 0.914 18 L HN 0.351 nan 8.230 nan 0.000 0.441 19 Q N -0.915 118.915 119.800 0.049 0.000 2.424 19 Q HA -0.004 4.343 4.340 0.011 0.000 0.204 19 Q C 1.618 177.439 176.000 -0.298 0.000 0.933 19 Q CA 0.501 56.259 55.803 -0.075 0.000 0.929 19 Q CB 0.587 29.337 28.738 0.021 0.000 1.037 19 Q HN 0.455 nan 8.270 nan 0.000 0.511 20 I N -0.432 119.973 120.570 -0.275 0.000 3.345 20 I HA 0.066 4.243 4.170 0.011 0.000 0.258 20 I C 0.870 176.699 176.117 -0.480 0.000 1.134 20 I CA 0.436 61.380 61.300 -0.594 0.000 1.457 20 I CB -0.390 37.201 38.000 -0.682 0.000 1.425 20 I HN 0.074 nan 8.210 nan 0.000 0.461 21 L N 3.601 124.717 121.223 -0.178 0.000 2.397 21 L HA 0.130 4.477 4.340 0.011 0.000 0.271 21 L C -1.156 175.688 176.870 -0.043 0.000 1.148 21 L CA -0.914 53.895 54.840 -0.051 0.000 0.825 21 L CB 0.405 42.515 42.059 0.086 0.000 1.117 21 L HN 0.023 nan 8.230 nan 0.000 0.456 22 P HA -0.015 nan 4.420 nan 0.000 0.245 22 P C 0.040 177.267 177.300 -0.121 0.000 1.203 22 P CA 0.335 63.351 63.100 -0.138 0.000 0.792 22 P CB 0.182 31.744 31.700 -0.230 0.000 0.997 23 H N 0.651 119.669 119.070 -0.087 0.000 2.871 23 H HA 0.287 4.849 4.556 0.010 0.000 0.355 23 H C 1.100 176.406 175.328 -0.037 0.000 1.092 23 H CA 0.676 56.686 56.048 -0.064 0.000 1.420 23 H CB 0.336 30.063 29.762 -0.058 0.000 1.400 23 H HN -0.077 nan 8.280 nan 0.000 0.604 24 R N 0.733 121.283 120.500 0.085 0.000 2.885 24 R HA 0.203 4.549 4.340 0.011 0.000 0.260 24 R C -0.965 175.391 176.300 0.093 0.000 1.107 24 R CA -1.290 54.859 56.100 0.081 0.000 0.978 24 R CB 0.765 31.097 30.300 0.053 0.000 1.227 24 R HN 0.643 nan 8.270 nan 0.000 0.473 25 Y N 3.783 124.089 120.300 0.011 0.000 2.610 25 Y HA 0.090 4.647 4.550 0.012 0.000 0.332 25 Y C -1.159 174.739 175.900 -0.003 0.000 1.201 25 Y CA -0.593 57.510 58.100 0.006 0.000 1.465 25 Y CB 0.597 39.058 38.460 0.002 0.000 1.283 25 Y HN 0.286 nan 8.280 nan 0.000 0.563 26 P HA 0.165 nan 4.420 nan 0.000 0.231 26 P C -0.530 176.542 177.300 -0.381 0.000 1.833 26 P CA 0.160 62.672 63.100 -0.981 0.000 1.023 26 P CB 0.308 31.294 31.700 -1.191 0.000 1.643 27 M N 0.010 119.511 119.600 -0.164 0.000 2.504 27 M HA 0.208 4.695 4.480 0.011 0.000 0.370 27 M C -0.155 176.162 176.300 0.029 0.000 1.110 27 M CA -0.532 54.739 55.300 -0.048 0.000 0.938 27 M CB 0.624 33.226 32.600 0.004 0.000 1.460 27 M HN 0.005 nan 8.290 nan 0.000 0.535 28 L N 2.016 123.252 121.223 0.021 0.000 2.272 28 L HA 0.391 4.737 4.340 0.011 0.000 0.284 28 L C -0.116 176.756 176.870 0.003 0.000 1.045 28 L CA 0.306 55.159 54.840 0.020 0.000 0.842 28 L CB 0.215 42.311 42.059 0.061 0.000 1.224 28 L HN 0.240 nan 8.230 nan 0.000 0.430 29 L N 5.902 127.109 121.223 -0.027 0.000 2.984 29 L HA 0.385 4.732 4.340 0.011 0.000 0.246 29 L C -0.609 176.317 176.870 0.093 0.000 1.268 29 L CA -0.250 54.624 54.840 0.057 0.000 1.054 29 L CB 0.175 42.303 42.059 0.115 0.000 1.393 29 L HN 0.311 nan 8.230 nan 0.000 0.532 30 V N -0.835 119.091 119.914 0.021 0.000 2.569 30 V HA 0.253 4.380 4.120 0.011 0.000 0.301 30 V C -0.107 175.942 176.094 -0.075 0.000 1.044 30 V CA -0.473 61.837 62.300 0.017 0.000 0.874 30 V CB 2.274 34.061 31.823 -0.060 0.000 1.002 30 V HN 0.117 nan 8.190 nan 0.000 0.424 31 D N 2.717 123.019 120.400 -0.164 0.000 2.323 31 D HA 0.156 4.803 4.640 0.011 0.000 0.218 31 D C 0.837 176.934 176.300 -0.338 0.000 0.973 31 D CA 0.621 54.491 54.000 -0.217 0.000 0.890 31 D CB 0.934 41.609 40.800 -0.210 0.000 1.011 31 D HN 0.440 nan 8.370 nan 0.000 0.499 32 R N -0.136 120.010 120.500 -0.591 0.000 2.680 32 R HA 0.506 4.852 4.340 0.011 0.000 0.269 32 R C -1.685 174.318 176.300 -0.495 0.000 1.026 32 R CA -0.538 55.209 56.100 -0.589 0.000 0.889 32 R CB 1.730 31.577 30.300 -0.754 0.000 1.241 32 R HN -0.189 nan 8.270 nan 0.000 0.463 33 I N 2.614 122.963 120.570 -0.369 0.000 2.362 33 I HA 0.214 4.390 4.170 0.011 0.000 0.289 33 I C 1.228 177.247 176.117 -0.164 0.000 0.994 33 I CA -0.450 60.697 61.300 -0.255 0.000 1.158 33 I CB 2.190 40.003 38.000 -0.312 0.000 1.315 33 I HN 0.845 nan 8.210 nan 0.000 0.451 34 T N 1.047 115.551 114.554 -0.083 0.000 3.044 34 T HA 0.133 4.489 4.350 0.011 0.000 0.255 34 T C 0.363 175.040 174.700 -0.038 0.000 1.073 34 T CA 0.171 62.239 62.100 -0.053 0.000 1.125 34 T CB 0.076 68.947 68.868 0.004 0.000 0.908 34 T HN 0.718 nan 8.240 nan 0.000 0.480 35 E N -0.027 120.163 120.200 -0.016 0.000 2.354 35 E HA 0.580 4.936 4.350 0.011 0.000 0.283 35 E C -1.966 174.664 176.600 0.051 0.000 0.938 35 E CA -1.133 55.277 56.400 0.016 0.000 0.777 35 E CB 1.704 31.409 29.700 0.010 0.000 1.222 35 E HN 0.261 nan 8.360 nan 0.000 0.423 36 L N 2.099 123.382 121.223 0.100 0.000 2.476 36 L HA 0.424 4.771 4.340 0.011 0.000 0.269 36 L C -1.572 175.371 176.870 0.123 0.000 0.965 36 L CA -0.249 54.671 54.840 0.132 0.000 0.845 36 L CB 1.982 44.180 42.059 0.231 0.000 1.259 36 L HN 0.663 nan 8.230 nan 0.000 0.403 37 Q N 4.011 123.871 119.800 0.101 0.000 2.348 37 Q HA 0.581 4.928 4.340 0.011 0.000 0.265 37 Q C -0.160 175.897 176.000 0.095 0.000 0.998 37 Q CA -0.718 55.140 55.803 0.091 0.000 0.831 37 Q CB 2.154 30.940 28.738 0.080 0.000 1.251 37 Q HN 0.796 nan 8.270 nan 0.000 0.456 38 A N 3.354 126.229 122.820 0.090 0.000 2.567 38 A HA -0.043 4.284 4.320 0.011 0.000 0.240 38 A C 0.592 178.236 177.584 0.101 0.000 1.053 38 A CA 0.176 52.261 52.037 0.080 0.000 0.755 38 A CB -0.029 19.011 19.000 0.067 0.000 0.978 38 A HN 1.028 nan 8.150 nan 0.000 0.507 39 N N 0.263 119.047 118.700 0.140 0.000 2.778 39 N HA -0.193 4.554 4.740 0.011 0.000 0.249 39 N C 0.665 176.290 175.510 0.191 0.000 1.069 39 N CA 1.766 54.934 53.050 0.196 0.000 0.831 39 N CB -0.395 38.165 38.487 0.122 0.000 1.142 39 N HN 0.854 nan 8.380 nan 0.000 0.573 40 Q N -0.309 119.588 119.800 0.162 0.000 2.462 40 Q HA 0.194 4.541 4.340 0.011 0.000 0.194 40 Q C 0.592 176.671 176.000 0.132 0.000 0.694 40 Q CA 0.718 56.604 55.803 0.138 0.000 0.873 40 Q CB 0.860 29.659 28.738 0.103 0.000 1.261 40 Q HN 0.584 nan 8.270 nan 0.000 0.531 41 K N -0.370 120.097 120.400 0.112 0.000 2.555 41 K HA 0.731 5.058 4.320 0.011 0.000 0.279 41 K C -1.334 175.316 176.600 0.084 0.000 0.986 41 K CA -0.725 55.623 56.287 0.102 0.000 0.880 41 K CB 2.349 34.907 32.500 0.097 0.000 1.474 41 K HN 0.102 nan 8.250 nan 0.000 0.433 42 I N 1.013 121.625 120.570 0.070 0.000 2.752 42 I HA 0.437 4.614 4.170 0.011 0.000 0.295 42 I C -1.894 174.223 176.117 -0.001 0.000 1.219 42 I CA -1.003 60.322 61.300 0.040 0.000 1.030 42 I CB 2.403 40.425 38.000 0.038 0.000 1.259 42 I HN 0.505 nan 8.210 nan 0.000 0.423 43 V N 6.612 126.495 119.914 -0.052 0.000 2.531 43 V HA 0.947 5.073 4.120 0.011 0.000 0.301 43 V C -0.157 175.878 176.094 -0.099 0.000 1.034 43 V CA -0.150 62.050 62.300 -0.167 0.000 0.865 43 V CB 1.163 32.837 31.823 -0.249 0.000 0.995 43 V HN 0.897 nan 8.190 nan 0.000 0.424 44 A N 4.432 127.225 122.820 -0.046 0.000 2.567 44 A HA 1.070 5.397 4.320 0.011 0.000 0.289 44 A C -1.614 176.022 177.584 0.087 0.000 1.177 44 A CA -0.601 51.438 52.037 0.004 0.000 0.694 44 A CB 2.220 21.212 19.000 -0.015 0.000 1.292 44 A HN 1.554 nan 8.150 nan 0.000 0.425 45 Y N -1.283 118.961 120.300 -0.093 0.000 2.656 45 Y HA 0.799 5.355 4.550 0.010 0.000 0.334 45 Y C -1.051 174.757 175.900 -0.154 0.000 1.179 45 Y CA -0.973 56.981 58.100 -0.244 0.000 1.050 45 Y CB 1.407 39.739 38.460 -0.214 0.000 1.308 45 Y HN 0.760 nan 8.280 nan 0.000 0.456 46 K N 2.537 122.901 120.400 -0.061 0.000 2.507 46 K HA 0.429 4.756 4.320 0.011 0.000 0.251 46 K C -1.571 175.041 176.600 0.020 0.000 0.943 46 K CA -0.761 55.504 56.287 -0.037 0.000 0.794 46 K CB 1.303 33.801 32.500 -0.004 0.000 1.188 46 K HN 0.874 nan 8.250 nan 0.000 0.428 47 N N 3.266 122.010 118.700 0.074 0.000 2.525 47 N HA 0.240 4.986 4.740 0.011 0.000 0.271 47 N C -0.497 174.990 175.510 -0.039 0.000 1.194 47 N CA -0.111 52.970 53.050 0.051 0.000 0.964 47 N CB 0.603 39.149 38.487 0.099 0.000 1.126 47 N HN 0.446 nan 8.380 nan 0.000 0.452 48 I N 0.882 121.418 120.570 -0.057 0.000 2.362 48 I HA 0.276 4.453 4.170 0.011 0.000 0.289 48 I C 0.720 176.887 176.117 0.084 0.000 0.994 48 I CA -0.332 60.942 61.300 -0.043 0.000 1.158 48 I CB 0.851 38.777 38.000 -0.123 0.000 1.315 48 I HN 0.294 nan 8.210 nan 0.000 0.451 49 T N 4.398 119.067 114.554 0.191 0.000 2.906 49 T HA 0.365 4.721 4.350 0.011 0.000 0.295 49 T C 0.586 175.430 174.700 0.240 0.000 1.075 49 T CA -0.396 61.809 62.100 0.176 0.000 1.005 49 T CB 1.060 70.019 68.868 0.151 0.000 1.136 49 T HN 0.360 nan 8.240 nan 0.000 0.498 50 F N 3.306 123.242 119.950 -0.024 0.000 2.293 50 F HA 0.142 4.676 4.527 0.011 0.000 0.300 50 F C 1.619 177.517 175.800 0.162 0.000 1.086 50 F CA 1.044 58.978 58.000 -0.110 0.000 1.375 50 F CB -0.059 38.861 39.000 -0.133 0.000 1.045 50 F HN 0.578 nan 8.300 nan 0.000 0.516 51 N N 1.841 120.646 118.700 0.174 0.000 2.581 51 N HA -0.040 4.707 4.740 0.011 0.000 0.230 51 N C -1.090 174.489 175.510 0.114 0.000 1.310 51 N CA 0.249 53.367 53.050 0.113 0.000 0.886 51 N CB -0.587 37.986 38.487 0.144 0.000 1.205 51 N HN 0.430 nan 8.380 nan 0.000 0.488 52 E N -1.080 119.209 120.200 0.149 0.000 2.222 52 E HA 0.059 4.415 4.350 0.011 0.000 0.267 52 E C -0.130 176.475 176.600 0.010 0.000 0.884 52 E CA -0.634 55.839 56.400 0.121 0.000 0.764 52 E CB 1.533 31.313 29.700 0.133 0.000 1.169 52 E HN 0.100 nan 8.360 nan 0.000 0.413 53 D N 1.674 122.068 120.400 -0.009 0.000 2.178 53 D HA -0.158 4.489 4.640 0.011 0.000 0.201 53 D C 1.773 177.993 176.300 -0.134 0.000 0.980 53 D CA 1.373 55.345 54.000 -0.046 0.000 0.842 53 D CB 0.236 41.040 40.800 0.006 0.000 0.948 53 D HN 0.341 nan 8.370 nan 0.000 0.472 54 V N -1.553 118.204 119.914 -0.261 0.000 2.568 54 V HA -0.218 3.909 4.120 0.011 0.000 0.253 54 V C 2.169 178.065 176.094 -0.331 0.000 1.072 54 V CA 1.406 63.484 62.300 -0.370 0.000 1.084 54 V CB -1.454 30.017 31.823 -0.586 0.000 0.676 54 V HN 0.122 nan 8.190 nan 0.000 0.469 55 F N 1.083 120.951 119.950 -0.137 0.000 2.451 55 F HA -0.016 4.517 4.527 0.011 0.000 0.299 55 F C 2.466 178.193 175.800 -0.121 0.000 1.101 55 F CA 1.149 59.064 58.000 -0.142 0.000 1.436 55 F CB -0.500 38.338 39.000 -0.271 0.000 1.074 55 F HN 0.201 nan 8.300 nan 0.000 0.553 56 N N 0.169 118.881 118.700 0.020 0.000 2.289 56 N HA -0.093 4.654 4.740 0.011 0.000 0.184 56 N C 1.899 177.440 175.510 0.051 0.000 1.016 56 N CA 1.387 54.456 53.050 0.032 0.000 0.872 56 N CB -0.318 38.173 38.487 0.006 0.000 0.973 56 N HN 0.334 nan 8.380 nan 0.000 0.433 57 G N -2.102 106.707 108.800 0.015 0.000 3.441 57 G HA2 -0.009 3.957 3.960 0.011 0.000 0.263 57 G HA3 -0.009 3.957 3.960 0.011 0.000 0.263 57 G C -0.119 174.748 174.900 -0.054 0.000 1.014 57 G CA -0.082 45.024 45.100 0.010 0.000 0.833 57 G HN 0.270 nan 8.290 nan 0.000 0.514 58 H N -0.145 118.784 119.070 -0.234 0.000 2.596 58 H HA 0.434 4.996 4.556 0.011 0.000 0.240 58 H C -1.435 173.690 175.328 -0.339 0.000 1.406 58 H CA -0.471 55.166 56.048 -0.686 0.000 1.504 58 H CB -0.028 29.325 29.762 -0.682 0.000 1.688 58 H HN 0.048 nan 8.280 nan 0.000 0.546 59 F N 1.569 121.594 119.950 0.126 0.000 2.661 59 F HA 0.481 5.014 4.527 0.010 0.000 0.347 59 F C -1.964 173.894 175.800 0.096 0.000 1.086 59 F CA -2.646 55.369 58.000 0.026 0.000 1.016 59 F CB 0.720 39.670 39.000 -0.083 0.000 1.368 59 F HN 0.241 nan 8.300 nan 0.000 0.505 60 P HA 0.143 nan 4.420 nan 0.000 0.271 60 P C -0.490 176.911 177.300 0.168 0.000 1.233 60 P CA 0.498 63.712 63.100 0.190 0.000 0.764 60 P CB 0.192 31.974 31.700 0.137 0.000 0.825 61 N N 0.997 119.798 118.700 0.169 0.000 2.778 61 N HA -0.237 4.509 4.740 0.011 0.000 0.249 61 N C 0.027 175.607 175.510 0.116 0.000 1.069 61 N CA 1.195 54.318 53.050 0.120 0.000 0.831 61 N CB -1.163 37.367 38.487 0.072 0.000 1.142 61 N HN 0.508 nan 8.380 nan 0.000 0.573 62 K N 0.450 120.960 120.400 0.183 0.000 2.984 62 K HA 0.188 4.515 4.320 0.011 0.000 0.211 62 K C -2.845 173.918 176.600 0.272 0.000 1.174 62 K CA -1.042 55.359 56.287 0.189 0.000 0.978 62 K CB 1.369 33.966 32.500 0.161 0.000 1.212 62 K HN -0.182 nan 8.250 nan 0.000 0.589 63 P HA 0.075 nan 4.420 nan 0.000 0.264 63 P C -0.675 176.805 177.300 0.300 0.000 1.229 63 P CA 0.253 63.489 63.100 0.226 0.000 0.780 63 P CB 0.449 32.062 31.700 -0.144 0.000 0.808 64 I N 4.532 125.434 120.570 0.553 0.000 2.478 64 I HA 0.236 4.413 4.170 0.011 0.000 0.287 64 I C 0.173 176.640 176.117 0.583 0.000 1.042 64 I CA -1.163 60.449 61.300 0.520 0.000 1.067 64 I CB 1.633 39.888 38.000 0.426 0.000 1.233 64 I HN 0.150 nan 8.210 nan 0.000 0.431 65 F N 8.889 129.057 119.950 0.363 0.000 2.541 65 F HA 0.254 4.787 4.527 0.009 0.000 0.378 65 F C -1.903 173.799 175.800 -0.164 0.000 1.068 65 F CA -1.781 56.244 58.000 0.041 0.000 1.199 65 F CB 0.380 39.445 39.000 0.109 0.000 1.091 65 F HN 0.232 nan 8.300 nan 0.000 0.555 66 P HA 0.040 nan 4.420 nan 0.000 0.261 66 P C 0.668 177.637 177.300 -0.551 0.000 1.183 66 P CA 0.537 63.098 63.100 -0.898 0.000 0.761 66 P CB 0.735 31.787 31.700 -1.079 0.000 0.785 67 G N 2.892 111.391 108.800 -0.501 0.000 2.440 67 G HA2 -0.262 3.705 3.960 0.011 0.000 0.218 67 G HA3 -0.262 3.705 3.960 0.011 0.000 0.218 67 G C 1.344 176.148 174.900 -0.159 0.000 1.154 67 G CA 1.105 45.806 45.100 -0.666 0.000 0.767 67 G HN 0.492 nan 8.290 nan 0.000 0.552 68 V N -0.944 118.863 119.914 -0.177 0.000 2.594 68 V HA 0.011 4.138 4.120 0.011 0.000 0.253 68 V C 2.585 178.642 176.094 -0.061 0.000 1.069 68 V CA 1.407 63.680 62.300 -0.045 0.000 1.082 68 V CB -0.477 31.282 31.823 -0.106 0.000 0.680 68 V HN 0.336 nan 8.190 nan 0.000 0.469 69 L N -0.714 120.384 121.223 -0.208 0.000 2.313 69 L HA 0.098 4.444 4.340 0.011 0.000 0.214 69 L C 2.546 179.491 176.870 0.124 0.000 1.119 69 L CA 1.076 55.810 54.840 -0.178 0.000 0.809 69 L CB -0.323 41.382 42.059 -0.590 0.000 0.933 69 L HN 0.278 nan 8.230 nan 0.000 0.449 70 I N -0.761 119.951 120.570 0.237 0.000 2.252 70 I HA -0.232 3.944 4.170 0.011 0.000 0.245 70 I C 2.426 178.743 176.117 0.334 0.000 1.102 70 I CA 0.937 62.514 61.300 0.463 0.000 1.385 70 I CB -0.168 38.127 38.000 0.491 0.000 1.064 70 I HN 0.009 nan 8.210 nan 0.000 0.414 71 V N 0.771 120.849 119.914 0.273 0.000 2.343 71 V HA -0.277 3.849 4.120 0.011 0.000 0.247 71 V C 2.517 178.729 176.094 0.196 0.000 1.051 71 V CA 2.122 64.555 62.300 0.223 0.000 1.036 71 V CB -0.645 31.298 31.823 0.200 0.000 0.654 71 V HN 0.420 nan 8.190 nan 0.000 0.451 72 E N 1.165 121.468 120.200 0.172 0.000 2.118 72 E HA -0.155 4.201 4.350 0.011 0.000 0.195 72 E C 2.179 178.751 176.600 -0.046 0.000 0.992 72 E CA 1.728 58.221 56.400 0.155 0.000 0.804 72 E CB -0.813 28.945 29.700 0.098 0.000 0.741 72 E HN 0.481 nan 8.360 nan 0.000 0.458 73 G N -0.007 108.734 108.800 -0.097 0.000 2.408 73 G HA2 -0.233 3.733 3.960 0.011 0.000 0.217 73 G HA3 -0.233 3.733 3.960 0.011 0.000 0.217 73 G C 1.598 175.889 174.900 -1.015 0.000 1.150 73 G CA 0.969 45.788 45.100 -0.467 0.000 0.776 73 G HN 0.267 nan 8.290 nan 0.000 0.542 74 M N 0.711 119.915 119.600 -0.659 0.000 2.175 74 M HA 0.087 4.573 4.480 0.011 0.000 0.264 74 M C 3.020 179.168 176.300 -0.255 0.000 1.063 74 M CA 1.227 56.265 55.300 -0.435 0.000 1.119 74 M CB -0.124 32.441 32.600 -0.058 0.000 1.377 74 M HN 0.295 nan 8.290 nan 0.000 0.415 75 A N 0.060 122.773 122.820 -0.178 0.000 1.898 75 A HA -0.199 4.128 4.320 0.011 0.000 0.216 75 A C 2.001 179.421 177.584 -0.274 0.000 1.181 75 A CA 1.502 53.393 52.037 -0.242 0.000 0.620 75 A CB -0.674 18.076 19.000 -0.416 0.000 0.819 75 A HN 0.530 nan 8.150 nan 0.000 0.442 76 Q N -0.386 119.225 119.800 -0.315 0.000 2.124 76 Q HA -0.109 4.238 4.340 0.011 0.000 0.202 76 Q C 2.410 178.277 176.000 -0.222 0.000 0.977 76 Q CA 1.607 57.208 55.803 -0.338 0.000 0.850 76 Q CB -0.153 28.310 28.738 -0.458 0.000 0.901 76 Q HN 0.648 nan 8.270 nan 0.000 0.429 77 S N 0.047 115.592 115.700 -0.258 0.000 2.368 77 S HA -0.108 4.368 4.470 0.011 0.000 0.224 77 S C 1.883 176.440 174.600 -0.073 0.000 1.029 77 S CA 1.089 59.197 58.200 -0.154 0.000 0.988 77 S CB -0.421 62.677 63.200 -0.169 0.000 0.838 77 S HN 0.632 nan 8.310 nan 0.000 0.462 78 G N 1.120 109.858 108.800 -0.102 0.000 2.408 78 G HA2 -0.032 3.934 3.960 0.011 0.000 0.217 78 G HA3 -0.032 3.934 3.960 0.011 0.000 0.217 78 G C 1.435 176.251 174.900 -0.141 0.000 1.150 78 G CA 0.867 45.920 45.100 -0.079 0.000 0.776 78 G HN 0.554 nan 8.290 nan 0.000 0.542 79 G N 0.361 109.077 108.800 -0.139 0.000 2.422 79 G HA2 -0.206 3.761 3.960 0.011 0.000 0.218 79 G HA3 -0.206 3.761 3.960 0.011 0.000 0.218 79 G C 1.598 176.428 174.900 -0.118 0.000 1.146 79 G CA 0.872 45.886 45.100 -0.143 0.000 0.769 79 G HN 0.352 nan 8.290 nan 0.000 0.547 80 F N 0.792 120.627 119.950 -0.190 0.000 2.146 80 F HA 0.029 4.562 4.527 0.009 0.000 0.298 80 F C 2.291 177.973 175.800 -0.196 0.000 1.096 80 F CA 1.206 59.101 58.000 -0.175 0.000 1.275 80 F CB -0.239 38.647 39.000 -0.190 0.000 1.008 80 F HN 0.118 nan 8.300 nan 0.000 0.480 81 L N 0.839 122.077 121.223 0.024 0.000 2.017 81 L HA -0.060 4.287 4.340 0.011 0.000 0.208 81 L C 2.442 179.012 176.870 -0.501 0.000 1.073 81 L CA 2.207 56.977 54.840 -0.117 0.000 0.745 81 L CB -1.482 40.531 42.059 -0.078 0.000 0.894 81 L HN 0.138 nan 8.230 nan 0.000 0.432 82 A N -0.975 121.364 122.820 -0.802 0.000 1.883 82 A HA -0.273 4.053 4.320 0.011 0.000 0.217 82 A C 2.315 179.326 177.584 -0.955 0.000 1.186 82 A CA 2.006 53.044 52.037 -1.666 0.000 0.624 82 A CB -1.255 16.751 19.000 -1.656 0.000 0.822 82 A HN 0.567 nan 8.150 nan 0.000 0.444 83 F N 1.707 121.307 119.950 -0.584 0.000 2.075 83 F HA -0.193 4.339 4.527 0.009 0.000 0.297 83 F C 2.809 178.463 175.800 -0.244 0.000 1.113 83 F CA 2.531 60.359 58.000 -0.286 0.000 1.218 83 F CB -0.452 38.394 39.000 -0.257 0.000 0.984 83 F HN 0.343 nan 8.300 nan 0.000 0.472 84 T N -2.970 111.497 114.554 -0.145 0.000 2.915 84 T HA -0.115 4.242 4.350 0.011 0.000 0.269 84 T C 2.046 176.660 174.700 -0.143 0.000 1.071 84 T CA 1.342 63.377 62.100 -0.109 0.000 1.132 84 T CB -0.684 68.082 68.868 -0.170 0.000 0.878 84 T HN 0.217 nan 8.240 nan 0.000 0.479 85 S N 0.996 116.553 115.700 -0.238 0.000 2.428 85 S HA 0.141 4.617 4.470 0.011 0.000 0.230 85 S C 1.713 176.196 174.600 -0.195 0.000 1.014 85 S CA 0.388 58.497 58.200 -0.152 0.000 0.957 85 S CB -0.327 62.804 63.200 -0.115 0.000 0.784 85 S HN 0.216 nan 8.310 nan 0.000 0.499 86 L N -0.192 120.795 121.223 -0.394 0.000 2.034 86 L HA 0.160 4.507 4.340 0.011 0.000 0.203 86 L C 1.444 177.878 176.870 -0.727 0.000 1.074 86 L CA 1.465 55.900 54.840 -0.675 0.000 0.748 86 L CB -0.614 40.739 42.059 -1.177 0.000 0.905 86 L HN 0.466 nan 8.230 nan 0.000 0.439 87 W N -0.629 120.392 121.300 -0.465 0.000 3.005 87 W HA 0.512 5.179 4.660 0.012 0.000 0.374 87 W C 0.991 177.405 176.519 -0.175 0.000 1.076 87 W CA 0.510 57.645 57.345 -0.350 0.000 1.794 87 W CB -0.659 28.484 29.460 -0.528 0.000 1.113 87 W HN 0.263 nan 8.180 nan 0.000 0.584 88 G N 1.882 110.709 108.800 0.047 0.000 2.645 88 G HA2 -0.336 3.631 3.960 0.011 0.000 0.239 88 G HA3 -0.336 3.631 3.960 0.011 0.000 0.239 88 G C -0.903 174.137 174.900 0.232 0.000 1.331 88 G CA -0.502 44.681 45.100 0.138 0.000 0.890 88 G HN 0.086 nan 8.290 nan 0.000 0.572 89 F N 2.622 122.653 119.950 0.135 0.000 2.515 89 F HA 0.495 5.028 4.527 0.010 0.000 0.353 89 F C 0.306 176.196 175.800 0.150 0.000 1.213 89 F CA -0.314 57.767 58.000 0.136 0.000 1.194 89 F CB 0.369 39.474 39.000 0.176 0.000 1.488 89 F HN 0.340 nan 8.300 nan 0.000 0.619 90 D N 7.207 127.572 120.400 -0.058 0.000 2.438 90 D HA 0.264 4.911 4.640 0.011 0.000 0.257 90 D C -2.088 174.082 176.300 -0.217 0.000 1.148 90 D CA -2.009 51.955 54.000 -0.060 0.000 0.902 90 D CB 1.787 42.629 40.800 0.070 0.000 1.062 90 D HN 0.190 nan 8.370 nan 0.000 0.518 91 P HA -0.108 nan 4.420 nan 0.000 0.218 91 P C 1.159 178.320 177.300 -0.232 0.000 1.148 91 P CA 0.763 63.647 63.100 -0.360 0.000 0.822 91 P CB 0.593 32.138 31.700 -0.258 0.000 0.784 92 E N -0.730 119.379 120.200 -0.151 0.000 2.150 92 E HA -0.095 4.261 4.350 0.011 0.000 0.193 92 E C 2.050 178.557 176.600 -0.154 0.000 0.985 92 E CA 0.910 57.236 56.400 -0.123 0.000 0.814 92 E CB -0.570 29.083 29.700 -0.078 0.000 0.752 92 E HN 0.355 nan 8.360 nan 0.000 0.466 93 I N 0.459 120.927 120.570 -0.170 0.000 2.480 93 I HA -0.133 4.044 4.170 0.011 0.000 0.251 93 I C 2.332 178.310 176.117 -0.231 0.000 1.124 93 I CA 0.695 61.844 61.300 -0.252 0.000 1.444 93 I CB -0.213 37.544 38.000 -0.404 0.000 1.098 93 I HN -0.033 nan 8.210 nan 0.000 0.428 94 A N 0.778 123.451 122.820 -0.244 0.000 1.972 94 A HA -0.223 4.103 4.320 0.011 0.000 0.219 94 A C 2.230 179.600 177.584 -0.358 0.000 1.169 94 A CA 1.442 53.147 52.037 -0.553 0.000 0.635 94 A CB -0.431 17.891 19.000 -1.130 0.000 0.810 94 A HN 0.267 nan 8.150 nan 0.000 0.446 95 K N -0.557 119.682 120.400 -0.270 0.000 2.107 95 K HA -0.185 4.141 4.320 0.011 0.000 0.211 95 K C 1.537 178.041 176.600 -0.160 0.000 1.049 95 K CA 1.983 58.154 56.287 -0.193 0.000 0.927 95 K CB -0.306 32.105 32.500 -0.148 0.000 0.714 95 K HN 0.714 nan 8.250 nan 0.000 0.452 96 T N -1.250 113.212 114.554 -0.153 0.000 3.223 96 T HA 0.189 4.545 4.350 0.011 0.000 0.259 96 T C 0.007 174.645 174.700 -0.104 0.000 1.015 96 T CA -0.532 61.498 62.100 -0.116 0.000 0.908 96 T CB 0.246 69.056 68.868 -0.098 0.000 1.054 96 T HN -0.163 nan 8.240 nan 0.000 0.567 97 K N 1.110 121.437 120.400 -0.121 0.000 2.123 97 K HA 0.632 4.959 4.320 0.011 0.000 0.248 97 K C -0.399 176.143 176.600 -0.097 0.000 0.969 97 K CA -0.919 55.327 56.287 -0.068 0.000 0.882 97 K CB 1.591 34.087 32.500 -0.007 0.000 1.080 97 K HN 0.120 nan 8.250 nan 0.000 0.441 98 I N 0.759 121.286 120.570 -0.072 0.000 3.145 98 I HA 0.406 4.582 4.170 0.011 0.000 0.313 98 I C -0.660 175.379 176.117 -0.131 0.000 1.122 98 I CA -1.112 60.077 61.300 -0.184 0.000 0.987 98 I CB 2.234 40.070 38.000 -0.272 0.000 1.236 98 I HN 0.150 nan 8.210 nan 0.000 0.453 99 V N 3.664 123.435 119.914 -0.237 0.000 2.482 99 V HA 0.396 4.523 4.120 0.011 0.000 0.295 99 V C -1.295 174.710 176.094 -0.148 0.000 1.026 99 V CA -0.675 61.568 62.300 -0.095 0.000 0.856 99 V CB 1.645 33.456 31.823 -0.021 0.000 1.001 99 V HN 0.463 nan 8.190 nan 0.000 0.424 100 Y N 3.399 123.710 120.300 0.017 0.000 2.360 100 Y HA 0.590 5.145 4.550 0.009 0.000 0.337 100 Y C -0.025 175.918 175.900 0.071 0.000 1.039 100 Y CA -0.731 57.404 58.100 0.058 0.000 1.109 100 Y CB 1.583 40.083 38.460 0.067 0.000 1.201 100 Y HN 0.545 nan 8.280 nan 0.000 0.458 101 F N 3.249 123.323 119.950 0.206 0.000 2.443 101 F HA 0.152 4.680 4.527 0.001 0.000 0.353 101 F C 0.879 176.757 175.800 0.130 0.000 1.101 101 F CA 0.276 58.359 58.000 0.138 0.000 1.226 101 F CB 0.824 39.883 39.000 0.099 0.000 1.140 101 F HN 0.611 nan 8.300 nan 0.000 0.557 102 M N 1.060 120.887 119.600 0.379 0.000 2.925 102 M HA 0.119 4.605 4.480 0.011 0.000 0.249 102 M C 0.066 176.490 176.300 0.206 0.000 1.439 102 M CA 0.555 55.992 55.300 0.229 0.000 1.217 102 M CB 0.519 33.213 32.600 0.156 0.000 1.245 102 M HN 0.638 nan 8.290 nan 0.000 0.552 103 T N -1.051 113.656 114.554 0.255 0.000 2.868 103 T HA 0.719 5.076 4.350 0.011 0.000 0.306 103 T C -0.944 173.876 174.700 0.200 0.000 1.224 103 T CA -0.817 61.382 62.100 0.166 0.000 1.012 103 T CB 2.250 71.183 68.868 0.108 0.000 1.221 103 T HN 0.089 nan 8.240 nan 0.000 0.499 104 I N 1.181 121.802 120.570 0.086 0.000 2.569 104 I HA 0.537 4.714 4.170 0.011 0.000 0.290 104 I C -1.224 174.914 176.117 0.034 0.000 1.088 104 I CA -0.727 60.611 61.300 0.064 0.000 1.047 104 I CB 2.185 40.145 38.000 -0.066 0.000 1.237 104 I HN 0.717 nan 8.210 nan 0.000 0.421 105 D N 5.009 125.431 120.400 0.038 0.000 2.583 105 D HA 0.256 4.903 4.640 0.011 0.000 0.248 105 D C -0.737 175.561 176.300 -0.003 0.000 1.209 105 D CA -0.677 53.332 54.000 0.016 0.000 0.848 105 D CB 2.342 43.157 40.800 0.025 0.000 1.431 105 D HN 0.421 nan 8.370 nan 0.000 0.436 106 K N -0.072 120.319 120.400 -0.014 0.000 3.078 106 K HA -0.185 4.142 4.320 0.011 0.000 0.261 106 K C 0.171 176.731 176.600 -0.067 0.000 0.947 106 K CA 0.232 56.502 56.287 -0.030 0.000 0.702 106 K CB -1.582 30.910 32.500 -0.013 0.000 1.318 106 K HN 0.324 nan 8.250 nan 0.000 0.473 107 V N -1.054 118.794 119.914 -0.111 0.000 2.567 107 V HA 0.541 4.667 4.120 0.011 0.000 0.289 107 V C -0.035 175.862 176.094 -0.327 0.000 1.049 107 V CA -0.383 61.775 62.300 -0.236 0.000 0.969 107 V CB 1.714 33.359 31.823 -0.296 0.000 0.995 107 V HN 0.337 nan 8.190 nan 0.000 0.471 108 K N 4.871 125.029 120.400 -0.404 0.000 2.535 108 K HA 0.542 4.868 4.320 0.011 0.000 0.250 108 K C -1.815 174.563 176.600 -0.369 0.000 0.948 108 K CA -0.609 55.495 56.287 -0.305 0.000 0.796 108 K CB 1.707 34.139 32.500 -0.113 0.000 1.216 108 K HN 0.714 nan 8.250 nan 0.000 0.432 109 F N 3.543 123.530 119.950 0.061 0.000 2.415 109 F HA 0.441 4.981 4.527 0.022 0.000 0.348 109 F C 1.328 177.167 175.800 0.065 0.000 1.119 109 F CA -0.580 57.464 58.000 0.073 0.000 1.069 109 F CB 1.595 40.645 39.000 0.083 0.000 1.124 109 F HN 0.497 nan 8.300 nan 0.000 0.472 110 R N 2.239 122.871 120.500 0.220 0.000 2.221 110 R HA 0.419 4.765 4.340 0.011 0.000 0.195 110 R C -0.296 176.085 176.300 0.135 0.000 0.956 110 R CA 0.355 56.541 56.100 0.142 0.000 1.064 110 R CB 0.728 31.082 30.300 0.091 0.000 1.049 110 R HN 0.477 nan 8.270 nan 0.000 0.534 111 I N 2.799 123.461 120.570 0.153 0.000 2.534 111 I HA 0.292 4.468 4.170 0.011 0.000 0.288 111 I C -2.424 173.781 176.117 0.146 0.000 1.077 111 I CA -2.607 58.768 61.300 0.125 0.000 1.051 111 I CB 2.596 40.653 38.000 0.095 0.000 1.234 111 I HN -0.142 nan 8.210 nan 0.000 0.425 112 P HA 0.105 nan 4.420 nan 0.000 0.268 112 P C -0.652 176.738 177.300 0.151 0.000 1.205 112 P CA -0.085 63.101 63.100 0.144 0.000 0.771 112 P CB 1.224 33.005 31.700 0.136 0.000 0.858 113 V N 3.537 123.566 119.914 0.192 0.000 2.427 113 V HA 0.447 4.574 4.120 0.011 0.000 0.286 113 V C 0.947 177.181 176.094 0.234 0.000 1.034 113 V CA 0.006 62.419 62.300 0.189 0.000 0.893 113 V CB 1.286 33.238 31.823 0.215 0.000 0.982 113 V HN 0.875 nan 8.190 nan 0.000 0.452 114 T N 3.197 117.843 114.554 0.153 0.000 2.864 114 T HA 0.629 4.986 4.350 0.011 0.000 0.289 114 T C -3.100 171.634 174.700 0.056 0.000 1.082 114 T CA -2.624 59.554 62.100 0.130 0.000 1.009 114 T CB 2.077 70.987 68.868 0.070 0.000 1.234 114 T HN 0.322 nan 8.240 nan 0.000 0.526 115 P HA 0.319 nan 4.420 nan 0.000 0.262 115 P C 1.045 178.335 177.300 -0.017 0.000 1.182 115 P CA 1.563 64.623 63.100 -0.067 0.000 0.761 115 P CB 0.212 31.813 31.700 -0.164 0.000 0.795 116 G N 1.953 110.755 108.800 0.003 0.000 2.213 116 G HA2 -0.163 3.803 3.960 0.011 0.000 0.226 116 G HA3 -0.163 3.803 3.960 0.011 0.000 0.226 116 G C -0.075 174.816 174.900 -0.015 0.000 0.992 116 G CA -0.401 44.696 45.100 -0.004 0.000 0.632 116 G HN 0.483 nan 8.290 nan 0.000 0.511 117 D N 0.108 120.497 120.400 -0.018 0.000 2.313 117 D HA 0.513 5.160 4.640 0.011 0.000 0.247 117 D C 0.611 176.872 176.300 -0.064 0.000 1.094 117 D CA -0.215 53.763 54.000 -0.036 0.000 0.925 117 D CB 0.998 41.783 40.800 -0.025 0.000 1.188 117 D HN 0.361 nan 8.370 nan 0.000 0.430 118 R N 2.188 122.636 120.500 -0.086 0.000 2.247 118 R HA 0.275 4.621 4.340 0.011 0.000 0.329 118 R C -1.007 175.211 176.300 -0.137 0.000 1.014 118 R CA -0.783 55.245 56.100 -0.121 0.000 0.907 118 R CB 0.097 30.271 30.300 -0.209 0.000 1.146 118 R HN 0.194 nan 8.270 nan 0.000 0.499 119 L N 4.064 125.187 121.223 -0.166 0.000 2.342 119 L HA 0.205 4.552 4.340 0.011 0.000 0.285 119 L C -0.281 176.352 176.870 -0.396 0.000 1.095 119 L CA 0.516 55.200 54.840 -0.259 0.000 0.843 119 L CB 0.849 42.707 42.059 -0.335 0.000 1.201 119 L HN 0.601 nan 8.230 nan 0.000 0.445 120 E N 4.497 124.554 120.200 -0.238 0.000 2.146 120 E HA 0.203 4.560 4.350 0.011 0.000 0.282 120 E C -1.391 175.169 176.600 -0.067 0.000 0.989 120 E CA -0.586 55.720 56.400 -0.157 0.000 0.799 120 E CB 0.550 30.261 29.700 0.018 0.000 1.088 120 E HN 0.554 nan 8.360 nan 0.000 0.397 121 Y N 2.972 123.325 120.300 0.088 0.000 2.313 121 Y HA 0.252 4.809 4.550 0.011 0.000 0.332 121 Y C 0.252 176.147 175.900 -0.008 0.000 1.071 121 Y CA -0.698 57.458 58.100 0.093 0.000 1.169 121 Y CB 1.056 39.539 38.460 0.040 0.000 1.192 121 Y HN 0.417 nan 8.280 nan 0.000 0.487 122 H N 4.876 124.066 119.070 0.201 0.000 2.860 122 H HA 0.318 4.879 4.556 0.009 0.000 0.312 122 H C -1.136 174.261 175.328 0.115 0.000 0.995 122 H CA -0.631 55.493 56.048 0.127 0.000 1.311 122 H CB 1.265 31.081 29.762 0.090 0.000 1.478 122 H HN 0.374 nan 8.280 nan 0.000 0.508 123 L N 2.713 124.038 121.223 0.170 0.000 2.346 123 L HA 0.414 4.760 4.340 0.011 0.000 0.274 123 L C 0.283 177.227 176.870 0.123 0.000 1.007 123 L CA -0.438 54.481 54.840 0.132 0.000 0.818 123 L CB 2.135 44.247 42.059 0.088 0.000 1.284 123 L HN 0.608 nan 8.230 nan 0.000 0.424 124 E N 1.232 121.505 120.200 0.122 0.000 2.248 124 E HA 0.416 4.772 4.350 0.011 0.000 0.267 124 E C -1.073 175.608 176.600 0.135 0.000 0.877 124 E CA -0.784 55.689 56.400 0.121 0.000 0.759 124 E CB 3.121 32.883 29.700 0.104 0.000 1.182 124 E HN 0.208 nan 8.360 nan 0.000 0.418 125 V N 4.812 124.824 119.914 0.163 0.000 2.470 125 V HA 0.011 4.137 4.120 0.011 0.000 0.276 125 V C 1.060 177.232 176.094 0.131 0.000 1.040 125 V CA 0.439 62.860 62.300 0.201 0.000 1.008 125 V CB 0.376 32.368 31.823 0.281 0.000 0.990 125 V HN 0.718 nan 8.190 nan 0.000 0.477 126 L N 3.608 124.894 121.223 0.105 0.000 2.408 126 L HA 0.345 4.691 4.340 0.011 0.000 0.215 126 L C 0.878 177.757 176.870 0.014 0.000 1.081 126 L CA 0.566 55.440 54.840 0.056 0.000 0.840 126 L CB 0.098 42.188 42.059 0.051 0.000 1.002 126 L HN 0.624 nan 8.230 nan 0.000 0.468 127 K N -0.076 120.327 120.400 0.004 0.000 2.610 127 K HA 0.309 4.636 4.320 0.011 0.000 0.267 127 K C -1.795 174.717 176.600 -0.145 0.000 0.943 127 K CA -0.602 55.626 56.287 -0.098 0.000 0.862 127 K CB 1.443 33.891 32.500 -0.087 0.000 1.376 127 K HN 0.156 nan 8.250 nan 0.000 0.412 128 H N 0.912 119.749 119.070 -0.387 0.000 3.085 128 H HA 0.554 5.116 4.556 0.009 0.000 0.356 128 H C -1.926 173.064 175.328 -0.564 0.000 1.178 128 H CA -0.900 54.728 56.048 -0.700 0.000 1.214 128 H CB 1.881 30.718 29.762 -1.542 0.000 1.881 128 H HN 0.484 nan 8.280 nan 0.000 0.538 129 K N 3.390 123.550 120.400 -0.400 0.000 2.656 129 K HA 0.455 4.781 4.320 0.011 0.000 0.253 129 K C 0.405 176.918 176.600 -0.146 0.000 1.002 129 K CA 0.244 56.373 56.287 -0.265 0.000 0.880 129 K CB 1.104 33.480 32.500 -0.207 0.000 1.232 129 K HN 1.230 nan 8.250 nan 0.000 0.456 130 G N 3.570 112.315 108.800 -0.091 0.000 2.561 130 G HA2 -0.336 3.631 3.960 0.011 0.000 0.289 130 G HA3 -0.336 3.631 3.960 0.011 0.000 0.289 130 G C 0.649 175.589 174.900 0.068 0.000 1.169 130 G CA 0.366 45.450 45.100 -0.026 0.000 0.980 130 G HN 0.519 nan 8.290 nan 0.000 0.550 131 M N 0.596 120.264 119.600 0.113 0.000 2.562 131 M HA 0.287 4.774 4.480 0.011 0.000 0.257 131 M C 1.376 177.869 176.300 0.321 0.000 1.099 131 M CA 0.788 56.227 55.300 0.232 0.000 1.099 131 M CB -0.556 32.153 32.600 0.183 0.000 1.427 131 M HN 0.342 nan 8.290 nan 0.000 0.489 132 I N 0.274 120.949 120.570 0.175 0.000 2.291 132 I HA 0.092 4.268 4.170 0.011 0.000 0.290 132 I C -1.089 175.084 176.117 0.094 0.000 1.050 132 I CA -0.380 61.014 61.300 0.157 0.000 1.245 132 I CB 0.264 38.299 38.000 0.057 0.000 1.405 132 I HN 0.093 nan 8.210 nan 0.000 0.478 133 W N 5.094 126.416 121.300 0.036 0.000 2.429 133 W HA 0.454 5.120 4.660 0.010 0.000 0.314 133 W C 0.091 176.632 176.519 0.037 0.000 1.062 133 W CA -0.612 56.760 57.345 0.046 0.000 1.211 133 W CB 1.163 30.625 29.460 0.004 0.000 1.305 133 W HN 0.372 nan 8.180 nan 0.000 0.476 134 Q N 3.560 123.479 119.800 0.197 0.000 2.394 134 Q HA 0.538 4.885 4.340 0.011 0.000 0.259 134 Q C -0.914 175.179 176.000 0.154 0.000 1.021 134 Q CA -0.494 55.392 55.803 0.139 0.000 0.805 134 Q CB 1.023 29.803 28.738 0.070 0.000 1.226 134 Q HN 0.465 nan 8.270 nan 0.000 0.476 135 V N 0.568 120.574 119.914 0.153 0.000 2.994 135 V HA 1.079 5.205 4.120 0.011 0.000 0.318 135 V C -0.051 176.108 176.094 0.107 0.000 1.085 135 V CA -0.251 62.133 62.300 0.139 0.000 0.998 135 V CB 1.733 33.636 31.823 0.134 0.000 1.063 135 V HN 0.731 nan 8.190 nan 0.000 0.447 136 G N -0.843 108.017 108.800 0.100 0.000 2.742 136 G HA2 0.860 4.827 3.960 0.011 0.000 0.296 136 G HA3 0.860 4.827 3.960 0.011 0.000 0.296 136 G C -0.501 174.454 174.900 0.092 0.000 1.436 136 G CA 0.106 45.258 45.100 0.086 0.000 0.928 136 G HN 1.734 nan 8.290 nan 0.000 0.520 137 G N -0.821 108.032 108.800 0.089 0.000 2.441 137 G HA2 0.817 4.784 3.960 0.011 0.000 0.225 137 G HA3 0.817 4.784 3.960 0.011 0.000 0.225 137 G C -0.414 174.546 174.900 0.100 0.000 1.200 137 G CA 1.072 46.234 45.100 0.104 0.000 0.947 137 G HN 1.840 nan 8.290 nan 0.000 0.484 138 T N -2.459 112.176 114.554 0.136 0.000 2.865 138 T HA 0.868 5.225 4.350 0.011 0.000 0.294 138 T C -0.520 174.310 174.700 0.217 0.000 1.119 138 T CA 0.195 62.370 62.100 0.124 0.000 1.007 138 T CB 1.737 70.630 68.868 0.042 0.000 1.225 138 T HN 2.122 nan 8.240 nan 0.000 0.515 139 A N 0.970 123.910 122.820 0.199 0.000 2.342 139 A HA 0.776 5.103 4.320 0.011 0.000 0.323 139 A C -0.557 177.107 177.584 0.134 0.000 1.125 139 A CA -0.776 51.402 52.037 0.235 0.000 0.785 139 A CB 1.218 20.389 19.000 0.285 0.000 1.221 139 A HN 0.821 nan 8.150 nan 0.000 0.463 140 Q N 0.329 120.191 119.800 0.104 0.000 2.423 140 Q HA 0.684 5.030 4.340 0.011 0.000 0.278 140 Q C -1.539 174.470 176.000 0.015 0.000 1.097 140 Q CA -0.901 54.930 55.803 0.047 0.000 0.809 140 Q CB 3.002 31.746 28.738 0.010 0.000 1.391 140 Q HN 0.479 nan 8.270 nan 0.000 0.428 141 V N 1.957 121.875 119.914 0.006 0.000 2.524 141 V HA 0.170 4.297 4.120 0.011 0.000 0.297 141 V C -0.573 175.512 176.094 -0.015 0.000 1.035 141 V CA -0.472 61.819 62.300 -0.014 0.000 0.867 141 V CB 1.632 33.454 31.823 -0.002 0.000 1.004 141 V HN 0.938 nan 8.190 nan 0.000 0.426 142 D N 4.281 124.662 120.400 -0.031 0.000 2.699 142 D HA -0.171 4.476 4.640 0.011 0.000 0.239 142 D C 1.320 177.609 176.300 -0.019 0.000 1.136 142 D CA 2.068 56.051 54.000 -0.028 0.000 0.668 142 D CB -1.048 39.739 40.800 -0.022 0.000 1.060 142 D HN 1.566 nan 8.370 nan 0.000 0.429 143 G N -0.454 108.336 108.800 -0.017 0.000 2.220 143 G HA2 -0.381 3.585 3.960 0.011 0.000 0.269 143 G HA3 -0.381 3.585 3.960 0.011 0.000 0.269 143 G C 0.426 175.309 174.900 -0.028 0.000 0.977 143 G CA 0.940 46.028 45.100 -0.021 0.000 0.634 143 G HN 0.620 nan 8.290 nan 0.000 0.539 144 K N 0.213 120.603 120.400 -0.016 0.000 2.130 144 K HA 0.575 4.902 4.320 0.011 0.000 0.268 144 K C 0.180 176.778 176.600 -0.003 0.000 0.983 144 K CA -0.848 55.434 56.287 -0.009 0.000 0.893 144 K CB 2.563 35.066 32.500 0.005 0.000 1.066 144 K HN -0.005 nan 8.250 nan 0.000 0.450 145 V N 3.940 123.852 119.914 -0.004 0.000 2.439 145 V HA -0.040 4.087 4.120 0.011 0.000 0.271 145 V C 1.176 177.298 176.094 0.047 0.000 1.040 145 V CA 0.064 62.370 62.300 0.010 0.000 1.002 145 V CB 0.745 32.567 31.823 -0.002 0.000 1.000 145 V HN 0.745 nan 8.190 nan 0.000 0.477 146 V N 2.305 122.265 119.914 0.077 0.000 3.565 146 V HA 0.729 4.855 4.120 0.011 0.000 0.260 146 V C 0.629 176.826 176.094 0.172 0.000 1.231 146 V CA 0.742 63.115 62.300 0.122 0.000 1.100 146 V CB 0.050 31.953 31.823 0.133 0.000 0.807 146 V HN 0.899 nan 8.190 nan 0.000 0.454 147 A N -0.211 122.691 122.820 0.138 0.000 2.594 147 A HA 0.776 5.103 4.320 0.011 0.000 0.296 147 A C -1.110 176.499 177.584 0.041 0.000 1.061 147 A CA -0.654 51.449 52.037 0.110 0.000 0.689 147 A CB 1.434 20.577 19.000 0.237 0.000 1.280 147 A HN 0.409 nan 8.150 nan 0.000 0.406 148 E N -0.078 120.092 120.200 -0.050 0.000 2.238 148 E HA 0.758 5.115 4.350 0.011 0.000 0.267 148 E C -0.533 176.024 176.600 -0.072 0.000 0.887 148 E CA -0.745 55.635 56.400 -0.035 0.000 0.769 148 E CB 2.445 32.120 29.700 -0.042 0.000 1.187 148 E HN 1.306 nan 8.360 nan 0.000 0.416 149 A N 2.284 125.099 122.820 -0.009 0.000 2.594 149 A HA 0.487 4.814 4.320 0.011 0.000 0.296 149 A C -1.597 176.014 177.584 0.044 0.000 1.056 149 A CA -0.692 51.345 52.037 -0.001 0.000 0.693 149 A CB 1.797 20.810 19.000 0.022 0.000 1.278 149 A HN 0.628 nan 8.150 nan 0.000 0.408 150 E N 0.765 120.995 120.200 0.050 0.000 2.234 150 E HA 0.695 5.051 4.350 0.011 0.000 0.266 150 E C -1.573 175.095 176.600 0.113 0.000 0.877 150 E CA -0.672 55.772 56.400 0.073 0.000 0.758 150 E CB 1.549 31.280 29.700 0.052 0.000 1.170 150 E HN 1.118 nan 8.360 nan 0.000 0.415 151 L N 1.190 122.498 121.223 0.141 0.000 2.518 151 L HA 0.658 5.005 4.340 0.011 0.000 0.257 151 L C -1.635 175.333 176.870 0.164 0.000 0.980 151 L CA -0.863 54.105 54.840 0.213 0.000 0.837 151 L CB 1.940 44.213 42.059 0.357 0.000 1.410 151 L HN 0.391 nan 8.230 nan 0.000 0.410 152 K N 1.595 122.107 120.400 0.186 0.000 2.463 152 K HA 0.923 5.249 4.320 0.011 0.000 0.255 152 K C -1.420 175.254 176.600 0.123 0.000 0.942 152 K CA -0.365 56.007 56.287 0.141 0.000 0.814 152 K CB 1.904 34.480 32.500 0.126 0.000 1.122 152 K HN 1.072 nan 8.250 nan 0.000 0.425 153 A N 4.244 127.107 122.820 0.072 0.000 2.423 153 A HA 0.683 5.009 4.320 0.011 0.000 0.304 153 A C -1.361 176.296 177.584 0.123 0.000 1.104 153 A CA -0.909 51.139 52.037 0.018 0.000 0.757 153 A CB 1.643 20.532 19.000 -0.185 0.000 1.313 153 A HN 0.785 nan 8.150 nan 0.000 0.423 154 M N 2.415 122.103 119.600 0.146 0.000 2.311 154 M HA 0.566 5.053 4.480 0.011 0.000 0.325 154 M C -1.716 174.707 176.300 0.205 0.000 1.061 154 M CA -0.582 54.831 55.300 0.189 0.000 0.957 154 M CB 0.890 33.593 32.600 0.171 0.000 1.646 154 M HN 0.644 nan 8.290 nan 0.000 0.434 155 I N 4.067 124.761 120.570 0.207 0.000 2.365 155 I HA 0.542 4.718 4.170 0.011 0.000 0.291 155 I C -0.153 176.106 176.117 0.236 0.000 1.004 155 I CA -0.358 61.066 61.300 0.207 0.000 1.311 155 I CB 1.469 39.612 38.000 0.239 0.000 1.401 155 I HN 0.809 nan 8.210 nan 0.000 0.491 156 A N 5.131 128.084 122.820 0.221 0.000 2.449 156 A HA 0.543 4.870 4.320 0.011 0.000 0.302 156 A C -0.744 176.927 177.584 0.145 0.000 1.048 156 A CA -0.644 51.521 52.037 0.214 0.000 0.708 156 A CB 1.560 20.744 19.000 0.306 0.000 1.274 156 A HN 0.646 nan 8.150 nan 0.000 0.410 157 E N 1.274 121.543 120.200 0.115 0.000 2.376 157 E HA 0.214 4.571 4.350 0.011 0.000 0.266 157 E C -0.052 176.579 176.600 0.051 0.000 1.009 157 E CA 0.180 56.611 56.400 0.052 0.000 0.902 157 E CB 0.289 30.013 29.700 0.041 0.000 0.972 157 E HN 0.450 nan 8.360 nan 0.000 0.439 158 R N 3.906 124.412 120.500 0.011 0.000 2.446 158 R HA 0.066 4.412 4.340 0.011 0.000 0.314 158 R C 0.190 176.500 176.300 0.017 0.000 1.003 158 R CA 0.393 56.499 56.100 0.009 0.000 1.018 158 R CB 0.158 30.440 30.300 -0.029 0.000 0.945 158 R HN 0.672 nan 8.270 nan 0.000 0.419 159 E N 0.000 120.222 120.200 0.036 0.000 2.725 159 E HA 0.000 4.357 4.350 0.011 0.000 0.291 159 E CA 0.000 56.415 56.400 0.026 0.000 0.976 159 E CB 0.000 29.718 29.700 0.031 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440