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 1ir2_1_L DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.654 32.600 0.091 0.000 1.302 3 V N 1.619 121.589 119.914 0.093 0.000 2.370 3 V HA 0.306 4.427 4.120 0.000 0.000 0.283 3 V C -0.623 175.563 176.094 0.154 0.000 1.023 3 V CA -0.355 62.017 62.300 0.119 0.000 0.857 3 V CB 1.650 33.515 31.823 0.069 0.000 0.985 3 V HN 0.835 nan 8.190 nan 0.000 0.443 4 W N 4.509 125.821 121.300 0.021 0.000 2.469 4 W HA 0.103 4.763 4.660 0.000 0.000 0.321 4 W C 0.589 177.119 176.519 0.019 0.000 1.415 4 W CA 0.133 57.495 57.345 0.028 0.000 1.308 4 W CB 1.032 30.519 29.460 0.045 0.000 1.368 4 W HN 0.611 nan 8.180 nan 0.000 0.546 5 T N 8.125 122.510 114.554 -0.281 0.000 2.888 5 T HA 0.082 4.432 4.350 0.000 0.000 0.301 5 T C -0.994 173.637 174.700 -0.114 0.000 1.001 5 T CA -1.075 60.919 62.100 -0.177 0.000 1.147 5 T CB 1.219 69.954 68.868 -0.222 0.000 0.931 5 T HN 0.392 nan 8.240 nan 0.000 0.541 6 P HA 0.177 nan 4.420 nan 0.000 0.261 6 P C -0.285 177.009 177.300 -0.010 0.000 1.268 6 P CA -0.015 63.104 63.100 0.031 0.000 0.833 6 P CB 0.312 32.043 31.700 0.051 0.000 1.231 7 V N 1.282 121.168 119.914 -0.046 0.000 2.394 7 V HA 0.228 4.349 4.120 0.000 0.000 0.282 7 V C 0.541 176.594 176.094 -0.068 0.000 1.031 7 V CA -0.598 61.672 62.300 -0.050 0.000 0.881 7 V CB -0.122 31.670 31.823 -0.051 0.000 0.982 7 V HN 0.170 nan 8.190 nan 0.000 0.451 8 N N 3.276 121.947 118.700 -0.048 0.000 2.714 8 N HA -0.207 4.533 4.740 0.000 0.000 0.252 8 N C 0.236 175.725 175.510 -0.035 0.000 1.014 8 N CA 0.528 53.555 53.050 -0.037 0.000 0.735 8 N CB -0.533 37.915 38.487 -0.065 0.000 0.924 8 N HN 0.746 nan 8.380 nan 0.000 0.540 9 N N 0.646 119.333 118.700 -0.021 0.000 2.497 9 N HA 0.071 4.811 4.740 0.000 0.000 0.284 9 N C -0.904 174.642 175.510 0.060 0.000 1.459 9 N CA -0.223 52.817 53.050 -0.016 0.000 0.899 9 N CB 0.428 38.848 38.487 -0.110 0.000 1.316 9 N HN 0.097 nan 8.380 nan 0.000 0.500 10 K N 0.581 121.036 120.400 0.091 0.000 2.436 10 K HA 0.075 4.395 4.320 0.000 0.000 0.275 10 K C 0.501 177.224 176.600 0.205 0.000 0.999 10 K CA 0.226 56.560 56.287 0.078 0.000 0.980 10 K CB 0.612 33.096 32.500 -0.027 0.000 0.919 10 K HN 0.211 nan 8.250 nan 0.000 0.484 11 M N 1.254 120.952 119.600 0.163 0.000 2.849 11 M HA 0.396 4.876 4.480 0.000 0.000 0.299 11 M C -0.074 176.343 176.300 0.196 0.000 1.223 11 M CA -0.671 54.741 55.300 0.187 0.000 0.856 11 M CB 0.492 33.175 32.600 0.138 0.000 1.680 11 M HN 0.448 nan 8.290 nan 0.000 0.506 12 F N 0.743 120.787 119.950 0.156 0.000 2.619 12 F HA 0.221 4.748 4.527 0.000 0.000 0.382 12 F C 0.280 176.116 175.800 0.059 0.000 1.466 12 F CA -0.022 58.038 58.000 0.100 0.000 1.137 12 F CB 0.449 39.497 39.000 0.081 0.000 1.205 12 F HN 0.530 nan 8.300 nan 0.000 0.525 13 E N -1.025 119.263 120.200 0.146 0.000 3.395 13 E HA -0.249 4.101 4.350 0.000 0.000 0.254 13 E C 0.041 176.703 176.600 0.103 0.000 1.446 13 E CA 1.154 57.604 56.400 0.083 0.000 2.083 13 E CB -1.050 28.638 29.700 -0.019 0.000 2.051 13 E HN 0.198 nan 8.360 nan 0.000 0.502 14 T N 1.474 116.003 114.554 -0.042 0.000 2.765 14 T HA 0.050 4.400 4.350 0.000 0.000 0.275 14 T C 0.617 175.245 174.700 -0.121 0.000 1.007 14 T CA 1.326 63.282 62.100 -0.239 0.000 1.175 14 T CB -0.473 68.096 68.868 -0.499 0.000 0.993 14 T HN 0.404 nan 8.240 nan 0.000 0.510 15 F N 0.513 120.532 119.950 0.116 0.000 2.656 15 F HA -0.286 4.241 4.527 0.000 0.000 0.381 15 F C 2.011 177.892 175.800 0.136 0.000 0.603 15 F CA 0.774 58.822 58.000 0.081 0.000 1.335 15 F CB -2.771 36.205 39.000 -0.040 0.000 1.836 15 F HN 0.681 nan 8.300 nan 0.000 0.290 16 S N -1.467 114.449 115.700 0.359 0.000 2.515 16 S HA -0.080 4.390 4.470 0.000 0.000 0.231 16 S C 1.382 176.088 174.600 0.177 0.000 0.987 16 S CA 1.197 59.556 58.200 0.265 0.000 0.936 16 S CB -0.515 62.842 63.200 0.262 0.000 0.766 16 S HN 0.457 nan 8.310 nan 0.000 0.528 17 Y N 1.450 121.874 120.300 0.207 0.000 2.466 17 Y HA 0.479 5.029 4.550 0.000 0.000 0.272 17 Y C 0.903 176.910 175.900 0.179 0.000 1.169 17 Y CA -0.484 57.742 58.100 0.208 0.000 1.285 17 Y CB -0.079 38.481 38.460 0.166 0.000 1.078 17 Y HN 0.218 nan 8.280 nan 0.000 0.523 18 L N 0.172 121.551 121.223 0.260 0.000 2.400 18 L HA 0.389 4.729 4.340 0.000 0.000 0.264 18 L C -2.045 174.891 176.870 0.110 0.000 1.061 18 L CA -2.256 52.678 54.840 0.157 0.000 0.799 18 L CB 0.440 42.554 42.059 0.091 0.000 1.240 18 L HN -0.174 nan 8.230 nan 0.000 0.461 19 P HA 0.136 nan 4.420 nan 0.000 0.270 19 P C -2.482 174.841 177.300 0.039 0.000 1.223 19 P CA -0.859 62.277 63.100 0.059 0.000 0.785 19 P CB -0.240 31.482 31.700 0.035 0.000 0.923 20 P HA -0.040 nan 4.420 nan 0.000 0.261 20 P C -0.381 176.909 177.300 -0.016 0.000 1.165 20 P CA 0.620 63.736 63.100 0.026 0.000 0.759 20 P CB 0.124 31.849 31.700 0.041 0.000 0.772 21 L N 2.221 123.418 121.223 -0.044 0.000 2.453 21 L HA 0.088 4.428 4.340 0.000 0.000 0.272 21 L C 1.231 178.063 176.870 -0.064 0.000 1.182 21 L CA 0.029 54.808 54.840 -0.102 0.000 0.858 21 L CB 0.125 42.083 42.059 -0.168 0.000 1.120 21 L HN 0.481 nan 8.230 nan 0.000 0.474 22 S N 0.660 116.316 115.700 -0.074 0.000 2.669 22 S HA 0.159 4.630 4.470 0.000 0.000 0.270 22 S C 0.640 175.217 174.600 -0.040 0.000 1.225 22 S CA -0.894 57.278 58.200 -0.046 0.000 0.991 22 S CB 1.332 64.505 63.200 -0.045 0.000 0.987 22 S HN 0.592 nan 8.310 nan 0.000 0.552 23 D N 0.648 121.036 120.400 -0.021 0.000 2.149 23 D HA -0.153 4.487 4.640 0.000 0.000 0.198 23 D C 1.691 177.983 176.300 -0.013 0.000 0.990 23 D CA 1.595 55.590 54.000 -0.008 0.000 0.839 23 D CB -0.270 40.527 40.800 -0.005 0.000 0.948 23 D HN 0.872 nan 8.370 nan 0.000 0.460 24 E N 0.764 120.948 120.200 -0.026 0.000 2.077 24 E HA -0.199 4.152 4.350 0.000 0.000 0.193 24 E C 1.938 178.507 176.600 -0.053 0.000 0.989 24 E CA 0.880 57.261 56.400 -0.031 0.000 0.800 24 E CB 0.105 29.785 29.700 -0.033 0.000 0.746 24 E HN 0.295 nan 8.360 nan 0.000 0.452 25 Q N 0.122 119.869 119.800 -0.089 0.000 2.119 25 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 25 Q C 2.330 178.228 176.000 -0.170 0.000 0.972 25 Q CA 1.304 57.012 55.803 -0.158 0.000 0.847 25 Q CB -0.016 28.592 28.738 -0.217 0.000 0.903 25 Q HN 0.430 nan 8.270 nan 0.000 0.433 26 I N 0.571 121.081 120.570 -0.099 0.000 2.202 26 I HA -0.245 3.925 4.170 0.000 0.000 0.242 26 I C 2.430 178.592 176.117 0.074 0.000 1.091 26 I CA 0.885 62.185 61.300 -0.000 0.000 1.368 26 I CB -0.424 37.643 38.000 0.112 0.000 1.058 26 I HN 0.150 nan 8.210 nan 0.000 0.410 27 A N 0.865 123.710 122.820 0.042 0.000 1.940 27 A HA -0.190 4.130 4.320 0.000 0.000 0.219 27 A C 2.534 180.152 177.584 0.057 0.000 1.176 27 A CA 1.912 53.982 52.037 0.055 0.000 0.631 27 A CB -0.782 18.236 19.000 0.029 0.000 0.814 27 A HN 0.448 nan 8.150 nan 0.000 0.446 28 A N -1.153 121.677 122.820 0.016 0.000 1.933 28 A HA -0.175 4.145 4.320 0.000 0.000 0.218 28 A C 2.103 179.730 177.584 0.071 0.000 1.175 28 A CA 1.637 53.684 52.037 0.016 0.000 0.628 28 A CB -0.418 18.552 19.000 -0.049 0.000 0.814 28 A HN 0.498 nan 8.150 nan 0.000 0.444 29 Q N -0.289 119.549 119.800 0.063 0.000 2.119 29 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 29 Q C 2.296 178.484 176.000 0.313 0.000 0.972 29 Q CA 1.494 57.411 55.803 0.189 0.000 0.847 29 Q CB -0.759 28.062 28.738 0.139 0.000 0.903 29 Q HN 0.501 nan 8.270 nan 0.000 0.433 30 V N 1.803 121.863 119.914 0.243 0.000 2.427 30 V HA -0.207 3.913 4.120 0.000 0.000 0.248 30 V C 1.736 177.929 176.094 0.166 0.000 1.051 30 V CA 1.793 64.215 62.300 0.204 0.000 1.048 30 V CB -0.461 31.450 31.823 0.147 0.000 0.666 30 V HN 0.236 nan 8.190 nan 0.000 0.456 31 D N -0.981 119.507 120.400 0.146 0.000 2.144 31 D HA -0.186 4.455 4.640 0.000 0.000 0.199 31 D C 1.947 178.333 176.300 0.143 0.000 0.984 31 D CA 1.302 55.370 54.000 0.113 0.000 0.834 31 D CB -0.170 40.685 40.800 0.090 0.000 0.955 31 D HN 0.539 nan 8.370 nan 0.000 0.465 32 Y N 1.542 121.886 120.300 0.073 0.000 2.181 32 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 32 Y C 2.214 178.174 175.900 0.100 0.000 1.146 32 Y CA 1.018 59.170 58.100 0.087 0.000 1.164 32 Y CB -0.385 38.168 38.460 0.155 0.000 0.982 32 Y HN -0.095 nan 8.280 nan 0.000 0.515 33 I N -1.329 119.361 120.570 0.201 0.000 2.142 33 I HA -0.310 3.861 4.170 0.000 0.000 0.240 33 I C 2.203 178.318 176.117 -0.003 0.000 1.078 33 I CA 1.416 62.843 61.300 0.211 0.000 1.343 33 I CB -0.625 37.538 38.000 0.271 0.000 1.046 33 I HN 0.025 nan 8.210 nan 0.000 0.405 34 V N 1.098 121.016 119.914 0.008 0.000 2.343 34 V HA -0.268 3.852 4.120 0.000 0.000 0.247 34 V C 2.710 178.725 176.094 -0.131 0.000 1.051 34 V CA 1.900 64.179 62.300 -0.035 0.000 1.036 34 V CB -1.099 30.728 31.823 0.007 0.000 0.654 34 V HN 0.497 nan 8.190 nan 0.000 0.451 35 A N 0.126 122.855 122.820 -0.151 0.000 2.024 35 A HA -0.201 4.119 4.320 0.000 0.000 0.220 35 A C 1.928 179.298 177.584 -0.357 0.000 1.164 35 A CA 1.835 53.757 52.037 -0.192 0.000 0.643 35 A CB -0.524 18.399 19.000 -0.129 0.000 0.806 35 A HN 0.605 nan 8.150 nan 0.000 0.451 36 N N -0.918 117.404 118.700 -0.631 0.000 2.336 36 N HA 0.123 4.863 4.740 0.000 0.000 0.189 36 N C 1.015 175.963 175.510 -0.938 0.000 1.113 36 N CA 0.873 53.304 53.050 -1.030 0.000 0.858 36 N CB 0.389 37.602 38.487 -2.122 0.000 0.970 36 N HN 0.598 nan 8.380 nan 0.000 0.471 37 G N 0.582 109.080 108.800 -0.503 0.000 2.160 37 G HA2 -0.216 3.744 3.960 0.000 0.000 0.251 37 G HA3 -0.216 3.744 3.960 0.000 0.000 0.251 37 G C -0.179 174.662 174.900 -0.099 0.000 1.008 37 G CA -0.134 44.815 45.100 -0.251 0.000 0.724 37 G HN 0.216 nan 8.290 nan 0.000 0.514 38 W N -0.519 120.776 121.300 -0.008 0.000 2.253 38 W HA 0.666 5.326 4.660 0.000 0.000 0.348 38 W C 0.814 177.356 176.519 0.038 0.000 1.229 38 W CA -1.559 55.798 57.345 0.020 0.000 1.335 38 W CB 0.258 29.710 29.460 -0.013 0.000 1.165 38 W HN 0.055 nan 8.180 nan 0.000 0.631 39 I N 4.714 125.480 120.570 0.327 0.000 2.291 39 I HA 0.129 4.299 4.170 0.000 0.000 0.290 39 I C -1.769 174.390 176.117 0.070 0.000 1.050 39 I CA -1.894 59.518 61.300 0.187 0.000 1.245 39 I CB 0.677 38.816 38.000 0.232 0.000 1.405 39 I HN -0.186 nan 8.210 nan 0.000 0.478 40 P HA 0.140 nan 4.420 nan 0.000 0.275 40 P C -0.773 176.491 177.300 -0.060 0.000 1.228 40 P CA -0.289 62.790 63.100 -0.035 0.000 0.786 40 P CB 1.883 33.592 31.700 0.014 0.000 0.927 41 C N 3.244 122.485 119.300 -0.099 0.000 3.241 41 C HA 0.568 5.029 4.460 0.000 0.000 0.348 41 C C -1.293 173.693 174.990 -0.006 0.000 1.180 41 C CA -0.524 58.487 59.018 -0.010 0.000 1.273 41 C CB 0.488 28.271 27.740 0.072 0.000 1.620 41 C HN 0.486 nan 8.230 nan 0.000 0.510 42 L N 3.844 125.144 121.223 0.128 0.000 2.331 42 L HA 0.716 5.056 4.340 0.000 0.000 0.275 42 L C -0.172 176.863 176.870 0.275 0.000 1.022 42 L CA -0.169 54.754 54.840 0.138 0.000 0.812 42 L CB 1.666 43.796 42.059 0.119 0.000 1.257 42 L HN 0.667 nan 8.230 nan 0.000 0.435 43 E N 2.181 122.543 120.200 0.269 0.000 2.340 43 E HA 0.619 4.969 4.350 0.000 0.000 0.273 43 E C -1.565 175.371 176.600 0.560 0.000 0.891 43 E CA -0.658 55.972 56.400 0.383 0.000 0.757 43 E CB 2.890 32.760 29.700 0.283 0.000 1.231 43 E HN 0.355 nan 8.360 nan 0.000 0.439 44 F N -0.453 119.643 119.950 0.244 0.000 2.664 44 F HA 0.933 5.460 4.527 0.000 0.000 0.317 44 F C -1.369 174.217 175.800 -0.357 0.000 1.108 44 F CA -1.204 56.791 58.000 -0.008 0.000 0.957 44 F CB 1.341 40.229 39.000 -0.186 0.000 1.365 44 F HN 0.532 nan 8.300 nan 0.000 0.475 45 A N 0.615 123.096 122.820 -0.565 0.000 2.594 45 A HA 0.564 4.884 4.320 0.000 0.000 0.296 45 A C -1.165 176.208 177.584 -0.352 0.000 1.056 45 A CA -0.806 50.789 52.037 -0.737 0.000 0.693 45 A CB 1.054 19.150 19.000 -1.506 0.000 1.278 45 A HN 1.013 nan 8.150 nan 0.000 0.408 46 E N 1.130 121.213 120.200 -0.195 0.000 2.391 46 E HA 0.398 4.748 4.350 0.000 0.000 0.255 46 E C 0.619 177.225 176.600 0.010 0.000 1.187 46 E CA -0.014 56.372 56.400 -0.024 0.000 0.941 46 E CB 0.481 30.189 29.700 0.014 0.000 1.010 46 E HN 0.373 nan 8.360 nan 0.000 0.458 47 S N 0.869 116.655 115.700 0.143 0.000 2.365 47 S HA -0.181 4.289 4.470 0.000 0.000 0.225 47 S C 1.091 175.767 174.600 0.125 0.000 1.039 47 S CA 1.635 59.984 58.200 0.249 0.000 1.033 47 S CB -0.373 62.987 63.200 0.268 0.000 0.887 47 S HN 0.538 nan 8.310 nan 0.000 0.447 48 D N 0.693 121.140 120.400 0.078 0.000 2.350 48 D HA -0.013 4.627 4.640 0.000 0.000 0.216 48 D C 1.095 177.408 176.300 0.022 0.000 0.968 48 D CA 0.766 54.804 54.000 0.063 0.000 0.894 48 D CB 0.035 40.866 40.800 0.051 0.000 0.909 48 D HN 0.287 nan 8.370 nan 0.000 0.520 49 K N -0.095 120.272 120.400 -0.055 0.000 2.414 49 K HA 0.330 4.650 4.320 0.000 0.000 0.204 49 K C 1.189 177.663 176.600 -0.211 0.000 1.026 49 K CA -0.129 56.093 56.287 -0.108 0.000 1.108 49 K CB 1.190 33.590 32.500 -0.166 0.000 0.855 49 K HN -0.043 nan 8.250 nan 0.000 0.517 50 A N 0.194 122.867 122.820 -0.245 0.000 1.898 50 A HA 0.033 4.353 4.320 0.000 0.000 0.214 50 A C 0.349 177.765 177.584 -0.280 0.000 1.183 50 A CA 0.937 52.726 52.037 -0.413 0.000 0.622 50 A CB -0.115 18.323 19.000 -0.936 0.000 0.824 50 A HN 0.179 nan 8.150 nan 0.000 0.444 51 Y N -0.798 119.483 120.300 -0.030 0.000 2.420 51 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 51 Y C 0.536 176.416 175.900 -0.034 0.000 1.094 51 Y CA -1.252 56.797 58.100 -0.084 0.000 1.126 51 Y CB 1.203 39.581 38.460 -0.137 0.000 1.217 51 Y HN 0.150 nan 8.280 nan 0.000 0.462 52 V N 0.594 120.556 119.914 0.081 0.000 2.928 52 V HA 0.416 4.537 4.120 0.000 0.000 0.307 52 V C 0.024 176.165 176.094 0.078 0.000 1.105 52 V CA -0.338 61.983 62.300 0.036 0.000 1.223 52 V CB 0.075 31.825 31.823 -0.121 0.000 0.930 52 V HN 0.831 nan 8.190 nan 0.000 0.499 53 S N 1.806 117.579 115.700 0.121 0.000 2.705 53 S HA 0.581 5.051 4.470 0.000 0.000 0.280 53 S C -0.149 174.560 174.600 0.181 0.000 1.174 53 S CA -0.769 57.507 58.200 0.127 0.000 0.823 53 S CB 1.954 65.213 63.200 0.100 0.000 1.162 53 S HN 0.727 nan 8.310 nan 0.000 0.487 54 N N 0.287 119.071 118.700 0.140 0.000 2.177 54 N HA 0.141 4.881 4.740 0.000 0.000 0.218 54 N C 0.698 176.231 175.510 0.038 0.000 1.182 54 N CA 0.186 53.314 53.050 0.130 0.000 0.882 54 N CB 0.294 38.844 38.487 0.106 0.000 1.052 54 N HN 0.739 nan 8.380 nan 0.000 0.519 55 E N 1.231 121.454 120.200 0.039 0.000 2.095 55 E HA -0.225 4.125 4.350 0.000 0.000 0.212 55 E C 1.281 177.820 176.600 -0.101 0.000 1.044 55 E CA 1.808 58.201 56.400 -0.012 0.000 0.857 55 E CB -0.316 29.397 29.700 0.021 0.000 0.764 55 E HN 0.100 nan 8.360 nan 0.000 0.462 56 S N 0.654 116.290 115.700 -0.107 0.000 2.442 56 S HA -0.098 4.373 4.470 0.000 0.000 0.236 56 S C 2.031 176.103 174.600 -0.879 0.000 1.007 56 S CA 0.736 58.743 58.200 -0.321 0.000 0.965 56 S CB -0.243 62.869 63.200 -0.147 0.000 0.773 56 S HN 0.455 nan 8.310 nan 0.000 0.504 57 A N 1.275 123.576 122.820 -0.866 0.000 2.131 57 A HA -0.027 4.293 4.320 0.000 0.000 0.220 57 A C 1.890 179.111 177.584 -0.605 0.000 1.158 57 A CA 0.791 52.173 52.037 -1.092 0.000 0.665 57 A CB -0.714 18.055 19.000 -0.384 0.000 0.795 57 A HN 0.573 nan 8.150 nan 0.000 0.460 58 I N -1.109 119.230 120.570 -0.385 0.000 2.567 58 I HA -0.198 3.972 4.170 0.000 0.000 0.257 58 I C 1.996 178.015 176.117 -0.163 0.000 1.184 58 I CA 1.048 62.230 61.300 -0.197 0.000 1.451 58 I CB -0.058 37.864 38.000 -0.129 0.000 1.089 58 I HN 0.300 nan 8.210 nan 0.000 0.441 59 R N -0.331 120.018 120.500 -0.251 0.000 2.317 59 R HA 0.122 4.462 4.340 0.000 0.000 0.208 59 R C -0.208 176.185 176.300 0.156 0.000 0.914 59 R CA -0.158 55.905 56.100 -0.061 0.000 1.060 59 R CB 0.190 30.468 30.300 -0.038 0.000 1.015 59 R HN 0.105 nan 8.270 nan 0.000 0.498 60 F N -0.092 119.796 119.950 -0.103 0.000 2.378 60 F HA 0.437 4.964 4.527 0.000 0.000 0.325 60 F C 1.489 177.245 175.800 -0.074 0.000 1.097 60 F CA -1.662 56.271 58.000 -0.111 0.000 1.079 60 F CB 0.161 39.066 39.000 -0.157 0.000 1.240 60 F HN -0.078 nan 8.300 nan 0.000 0.519 61 G N -0.190 108.687 108.800 0.127 0.000 2.829 61 G HA2 0.201 4.161 3.960 0.000 0.000 0.173 61 G HA3 0.201 4.161 3.960 0.000 0.000 0.173 61 G C -0.366 174.564 174.900 0.049 0.000 1.476 61 G CA -0.468 44.661 45.100 0.049 0.000 1.072 61 G HN 0.459 nan 8.290 nan 0.000 0.577 62 S N 0.602 116.308 115.700 0.009 0.000 3.324 62 S HA 0.243 4.713 4.470 0.000 0.000 0.229 62 S C 0.663 175.250 174.600 -0.022 0.000 1.417 62 S CA -0.158 58.047 58.200 0.007 0.000 1.211 62 S CB -0.201 62.999 63.200 0.000 0.000 1.157 62 S HN 0.850 nan 8.310 nan 0.000 0.491 63 V N -1.118 118.766 119.914 -0.050 0.000 2.909 63 V HA 0.285 4.405 4.120 0.000 0.000 0.362 63 V C 1.195 177.213 176.094 -0.126 0.000 1.356 63 V CA -0.102 62.119 62.300 -0.132 0.000 1.195 63 V CB -0.278 31.389 31.823 -0.260 0.000 1.256 63 V HN 0.498 nan 8.190 nan 0.000 0.567 64 S N -1.192 114.529 115.700 0.036 0.000 2.522 64 S HA 0.013 4.483 4.470 0.000 0.000 0.227 64 S C 0.939 175.552 174.600 0.023 0.000 0.986 64 S CA 0.361 58.641 58.200 0.133 0.000 0.929 64 S CB -0.927 62.373 63.200 0.168 0.000 0.769 64 S HN 0.633 nan 8.310 nan 0.000 0.529 65 C N 2.563 121.854 119.300 -0.015 0.000 2.419 65 C HA 0.123 4.583 4.460 0.000 0.000 0.398 65 C C 1.452 176.398 174.990 -0.074 0.000 1.498 65 C CA 0.034 59.031 59.018 -0.036 0.000 1.494 65 C CB -2.092 25.637 27.740 -0.019 0.000 2.485 65 C HN 0.810 nan 8.230 nan 0.000 0.608 66 L N 2.192 123.324 121.223 -0.151 0.000 3.843 66 L HA -0.240 4.100 4.340 0.000 0.000 0.411 66 L C -0.228 176.452 176.870 -0.318 0.000 1.205 66 L CA 0.437 55.166 54.840 -0.185 0.000 0.945 66 L CB -1.549 40.503 42.059 -0.011 0.000 1.929 66 L HN 0.843 nan 8.230 nan 0.000 0.934 67 Y N 0.114 120.046 120.300 -0.612 0.000 2.364 67 Y HA 0.658 5.208 4.550 0.000 0.000 0.340 67 Y C -0.485 175.020 175.900 -0.658 0.000 0.975 67 Y CA -0.783 57.095 58.100 -0.370 0.000 1.089 67 Y CB 1.035 39.471 38.460 -0.040 0.000 1.192 67 Y HN 0.029 nan 8.280 nan 0.000 0.454 68 Y N 3.135 123.107 120.300 -0.547 0.000 2.544 68 Y HA 0.315 4.865 4.550 0.000 0.000 0.342 68 Y C -0.579 175.076 175.900 -0.409 0.000 1.062 68 Y CA -1.468 56.480 58.100 -0.254 0.000 1.023 68 Y CB 1.481 39.863 38.460 -0.130 0.000 1.308 68 Y HN 0.533 nan 8.280 nan 0.000 0.457 69 D N 1.700 122.128 120.400 0.046 0.000 2.312 69 D HA 0.188 4.828 4.640 0.000 0.000 0.248 69 D C -0.073 176.273 176.300 0.077 0.000 1.086 69 D CA 0.140 54.176 54.000 0.060 0.000 0.948 69 D CB 0.833 41.721 40.800 0.147 0.000 1.162 69 D HN 0.689 nan 8.370 nan 0.000 0.446 70 N N 0.267 119.028 118.700 0.101 0.000 2.878 70 N HA -0.187 4.553 4.740 0.000 0.000 0.247 70 N C 0.907 176.526 175.510 0.182 0.000 1.021 70 N CA 0.560 53.702 53.050 0.153 0.000 0.873 70 N CB -0.789 37.777 38.487 0.132 0.000 1.128 70 N HN 0.466 nan 8.380 nan 0.000 0.571 71 R N -0.752 119.771 120.500 0.038 0.000 2.075 71 R HA 0.053 4.393 4.340 0.000 0.000 0.226 71 R C 0.128 176.385 176.300 -0.071 0.000 1.114 71 R CA 0.797 56.834 56.100 -0.106 0.000 0.972 71 R CB -0.009 30.142 30.300 -0.250 0.000 0.869 71 R HN 0.158 nan 8.270 nan 0.000 0.437 72 Y N -0.417 119.932 120.300 0.083 0.000 2.359 72 Y HA -0.019 4.531 4.550 0.000 0.000 0.330 72 Y C 0.272 176.352 175.900 0.299 0.000 1.143 72 Y CA -0.295 57.871 58.100 0.110 0.000 1.318 72 Y CB 0.375 38.873 38.460 0.064 0.000 1.234 72 Y HN -0.028 nan 8.280 nan 0.000 0.522 73 W N 0.242 121.598 121.300 0.092 0.000 3.075 73 W HA 0.494 5.154 4.660 0.000 0.000 0.334 73 W C -0.511 175.917 176.519 -0.151 0.000 1.288 73 W CA -1.295 56.013 57.345 -0.063 0.000 1.095 73 W CB 0.554 29.970 29.460 -0.073 0.000 1.564 73 W HN 0.153 nan 8.180 nan 0.000 0.629 74 T N 2.455 116.883 114.554 -0.210 0.000 2.845 74 T HA 0.331 4.681 4.350 0.000 0.000 0.288 74 T C 0.035 174.567 174.700 -0.281 0.000 0.980 74 T CA -0.537 61.301 62.100 -0.437 0.000 1.071 74 T CB 0.564 68.840 68.868 -0.988 0.000 0.941 74 T HN 0.250 nan 8.240 nan 0.000 0.487 75 M N 4.164 123.749 119.600 -0.025 0.000 2.217 75 M HA 0.220 4.700 4.480 0.000 0.000 0.354 75 M C -0.558 175.969 176.300 0.378 0.000 1.225 75 M CA -0.471 54.934 55.300 0.174 0.000 1.137 75 M CB 0.611 33.286 32.600 0.126 0.000 1.576 75 M HN 0.717 nan 8.290 nan 0.000 0.461 76 W N 8.513 129.997 121.300 0.307 0.000 2.342 76 W HA 0.231 4.891 4.660 0.000 0.000 0.310 76 W C -0.216 176.405 176.519 0.169 0.000 1.128 76 W CA -0.302 57.230 57.345 0.312 0.000 1.322 76 W CB 0.559 30.150 29.460 0.220 0.000 1.251 76 W HN 0.914 nan 8.180 nan 0.000 0.439 77 K N 1.927 122.088 120.400 -0.398 0.000 1.751 77 K HA -0.306 4.014 4.320 0.000 0.000 0.134 77 K C -0.362 176.187 176.600 -0.085 0.000 1.167 77 K CA 1.584 57.662 56.287 -0.348 0.000 0.330 77 K CB -1.367 30.836 32.500 -0.495 0.000 0.663 77 K HN 0.550 nan 8.250 nan 0.000 0.817 78 L N 0.558 121.757 121.223 -0.040 0.000 2.359 78 L HA 0.478 4.819 4.340 0.000 0.000 0.256 78 L C -2.515 174.329 176.870 -0.043 0.000 1.026 78 L CA -2.249 52.597 54.840 0.010 0.000 0.828 78 L CB 1.941 44.033 42.059 0.055 0.000 1.406 78 L HN 0.303 nan 8.230 nan 0.000 0.413 79 P HA 0.140 nan 4.420 nan 0.000 0.268 79 P C -0.581 176.391 177.300 -0.548 0.000 1.205 79 P CA 0.164 63.027 63.100 -0.395 0.000 0.771 79 P CB 0.353 31.615 31.700 -0.731 0.000 0.858 80 M N 2.853 122.281 119.600 -0.287 0.000 3.596 80 M HA 0.179 4.660 4.480 0.000 0.000 0.219 80 M C -0.445 175.804 176.300 -0.085 0.000 1.471 80 M CA -0.131 55.092 55.300 -0.127 0.000 1.644 80 M CB -0.932 31.661 32.600 -0.013 0.000 1.083 80 M HN 0.190 nan 8.290 nan 0.000 0.579 81 F N 1.016 121.026 119.950 0.099 0.000 2.608 81 F HA 0.229 4.756 4.527 0.000 0.000 0.380 81 F C 1.628 177.468 175.800 0.066 0.000 1.083 81 F CA 1.058 59.109 58.000 0.086 0.000 1.266 81 F CB -0.141 38.898 39.000 0.065 0.000 1.076 81 F HN 0.760 nan 8.300 nan 0.000 0.574 82 G N 1.185 110.132 108.800 0.245 0.000 2.162 82 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 82 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 82 G C 0.259 175.219 174.900 0.100 0.000 0.976 82 G CA -0.204 44.984 45.100 0.146 0.000 0.655 82 G HN 0.963 nan 8.290 nan 0.000 0.533 83 C N 0.953 120.310 119.300 0.095 0.000 2.648 83 C HA 0.654 5.114 4.460 0.000 0.000 0.415 83 C C 1.634 176.654 174.990 0.050 0.000 1.366 83 C CA 0.181 59.239 59.018 0.066 0.000 1.756 83 C CB -0.348 27.428 27.740 0.058 0.000 2.549 83 C HN 0.508 nan 8.230 nan 0.000 0.597 84 R N 2.213 122.736 120.500 0.038 0.000 2.572 84 R HA 0.205 4.545 4.340 0.000 0.000 0.370 84 R C -0.844 175.469 176.300 0.021 0.000 1.005 84 R CA -0.167 55.946 56.100 0.022 0.000 1.146 84 R CB 0.256 30.565 30.300 0.016 0.000 1.390 84 R HN 0.701 nan 8.270 nan 0.000 0.553 85 D N 0.574 120.992 120.400 0.030 0.000 2.462 85 D HA 0.231 4.871 4.640 0.000 0.000 0.245 85 D C -2.017 174.305 176.300 0.036 0.000 1.122 85 D CA -2.462 51.556 54.000 0.030 0.000 0.864 85 D CB 2.061 42.879 40.800 0.031 0.000 1.098 85 D HN -0.230 nan 8.370 nan 0.000 0.541 86 P HA -0.153 nan 4.420 nan 0.000 0.217 86 P C 1.741 179.066 177.300 0.043 0.000 1.148 86 P CA 1.044 64.171 63.100 0.045 0.000 0.828 86 P CB 0.150 31.877 31.700 0.045 0.000 0.783 87 M N -0.968 118.653 119.600 0.035 0.000 2.149 87 M HA -0.188 4.292 4.480 0.000 0.000 0.261 87 M C 2.028 178.350 176.300 0.036 0.000 1.064 87 M CA 1.798 57.118 55.300 0.032 0.000 1.102 87 M CB -1.639 30.977 32.600 0.027 0.000 1.369 87 M HN 0.135 nan 8.290 nan 0.000 0.408 88 Q N -0.571 119.253 119.800 0.041 0.000 2.124 88 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 88 Q C 2.215 178.248 176.000 0.055 0.000 0.977 88 Q CA 1.348 57.180 55.803 0.049 0.000 0.850 88 Q CB -0.234 28.535 28.738 0.051 0.000 0.901 88 Q HN 0.360 nan 8.270 nan 0.000 0.429 89 V N 1.179 121.124 119.914 0.051 0.000 2.307 89 V HA -0.244 3.876 4.120 0.000 0.000 0.245 89 V C 2.195 178.311 176.094 0.036 0.000 1.045 89 V CA 1.490 63.819 62.300 0.049 0.000 1.024 89 V CB -0.557 31.296 31.823 0.050 0.000 0.651 89 V HN 0.346 nan 8.190 nan 0.000 0.449 90 L N 0.086 121.330 121.223 0.034 0.000 2.079 90 L HA -0.193 4.147 4.340 0.000 0.000 0.210 90 L C 2.764 179.640 176.870 0.010 0.000 1.081 90 L CA 1.693 56.546 54.840 0.021 0.000 0.752 90 L CB -0.735 41.339 42.059 0.025 0.000 0.896 90 L HN 0.329 nan 8.230 nan 0.000 0.433 91 R N 0.799 121.313 120.500 0.025 0.000 2.073 91 R HA -0.169 4.171 4.340 0.000 0.000 0.234 91 R C 2.013 178.333 176.300 0.033 0.000 1.134 91 R CA 1.595 57.712 56.100 0.028 0.000 0.952 91 R CB -0.546 29.780 30.300 0.044 0.000 0.850 91 R HN 0.232 nan 8.270 nan 0.000 0.433 92 E N 0.471 120.707 120.200 0.059 0.000 2.150 92 E HA -0.105 4.245 4.350 0.000 0.000 0.193 92 E C 2.124 178.667 176.600 -0.094 0.000 0.985 92 E CA 1.296 57.751 56.400 0.093 0.000 0.814 92 E CB -0.228 29.587 29.700 0.191 0.000 0.752 92 E HN 0.467 nan 8.360 nan 0.000 0.466 93 I N 0.471 120.985 120.570 -0.093 0.000 2.226 93 I HA -0.246 3.925 4.170 0.000 0.000 0.245 93 I C 2.335 178.336 176.117 -0.194 0.000 1.100 93 I CA 0.739 61.943 61.300 -0.160 0.000 1.374 93 I CB -0.275 37.673 38.000 -0.086 0.000 1.057 93 I HN -0.051 nan 8.210 nan 0.000 0.413 94 V N 1.043 120.883 119.914 -0.123 0.000 2.307 94 V HA -0.277 3.844 4.120 0.000 0.000 0.245 94 V C 2.749 178.748 176.094 -0.157 0.000 1.045 94 V CA 1.995 64.227 62.300 -0.113 0.000 1.024 94 V CB -1.011 30.778 31.823 -0.056 0.000 0.651 94 V HN 0.485 nan 8.190 nan 0.000 0.449 95 A N -0.911 121.831 122.820 -0.130 0.000 1.883 95 A HA -0.307 4.013 4.320 0.000 0.000 0.217 95 A C 2.446 179.761 177.584 -0.450 0.000 1.186 95 A CA 2.253 54.231 52.037 -0.100 0.000 0.624 95 A CB -1.270 17.830 19.000 0.168 0.000 0.822 95 A HN 0.616 nan 8.150 nan 0.000 0.444 96 C N -0.116 118.598 119.300 -0.978 0.000 2.436 96 C HA -0.124 4.336 4.460 0.000 0.000 0.277 96 C C 3.244 177.778 174.990 -0.760 0.000 1.241 96 C CA 2.449 60.462 59.018 -1.676 0.000 1.721 96 C CB -1.498 25.228 27.740 -1.689 0.000 2.043 96 C HN 0.752 nan 8.230 nan 0.000 0.472 97 T N -0.855 113.417 114.554 -0.469 0.000 2.833 97 T HA -0.235 4.115 4.350 0.000 0.000 0.269 97 T C 1.910 176.479 174.700 -0.219 0.000 1.054 97 T CA 1.892 63.827 62.100 -0.274 0.000 1.135 97 T CB -0.566 68.182 68.868 -0.200 0.000 0.869 97 T HN 0.756 nan 8.240 nan 0.000 0.466 98 K N 1.434 121.700 120.400 -0.224 0.000 2.097 98 K HA 0.125 4.445 4.320 0.000 0.000 0.205 98 K C 2.593 179.076 176.600 -0.195 0.000 1.050 98 K CA 1.013 57.201 56.287 -0.166 0.000 0.938 98 K CB -0.515 31.912 32.500 -0.122 0.000 0.718 98 K HN 0.405 nan 8.250 nan 0.000 0.442 99 A N 0.379 123.047 122.820 -0.253 0.000 1.929 99 A HA -0.006 4.314 4.320 0.000 0.000 0.216 99 A C 0.548 177.750 177.584 -0.637 0.000 1.176 99 A CA 0.826 52.651 52.037 -0.353 0.000 0.628 99 A CB -0.105 18.791 19.000 -0.174 0.000 0.816 99 A HN 0.283 nan 8.150 nan 0.000 0.444 100 F N -0.173 119.616 119.950 -0.269 0.000 2.449 100 F HA 0.308 4.836 4.527 0.000 0.000 0.329 100 F C -1.620 174.067 175.800 -0.188 0.000 1.245 100 F CA -1.874 55.994 58.000 -0.219 0.000 1.193 100 F CB 1.494 40.297 39.000 -0.328 0.000 1.425 100 F HN 0.109 nan 8.300 nan 0.000 0.544 101 P HA -0.122 nan 4.420 nan 0.000 0.222 101 P C 0.255 177.519 177.300 -0.060 0.000 1.147 101 P CA 1.374 64.429 63.100 -0.074 0.000 0.790 101 P CB 0.468 32.118 31.700 -0.083 0.000 0.780 102 D N -0.697 119.692 120.400 -0.018 0.000 2.402 102 D HA 0.280 4.920 4.640 0.000 0.000 0.216 102 D C 0.736 177.016 176.300 -0.034 0.000 1.128 102 D CA -0.010 53.972 54.000 -0.030 0.000 0.833 102 D CB 0.764 41.566 40.800 0.004 0.000 0.971 102 D HN 0.149 nan 8.370 nan 0.000 0.503 103 A N 0.042 122.855 122.820 -0.010 0.000 2.299 103 A HA 0.562 4.882 4.320 0.000 0.000 0.332 103 A C -0.919 176.589 177.584 -0.128 0.000 1.131 103 A CA -0.531 51.502 52.037 -0.007 0.000 0.844 103 A CB 0.907 19.979 19.000 0.120 0.000 1.251 103 A HN -0.025 nan 8.150 nan 0.000 0.486 104 Y N -0.117 120.070 120.300 -0.188 0.000 2.309 104 Y HA 0.452 5.002 4.550 0.000 0.000 0.327 104 Y C 0.209 176.052 175.900 -0.096 0.000 1.172 104 Y CA 0.355 58.323 58.100 -0.220 0.000 1.280 104 Y CB 1.400 39.653 38.460 -0.346 0.000 1.234 104 Y HN 0.325 nan 8.280 nan 0.000 0.512 105 V N 4.617 124.614 119.914 0.139 0.000 2.638 105 V HA 0.595 4.715 4.120 0.000 0.000 0.306 105 V C -0.753 175.427 176.094 0.143 0.000 1.052 105 V CA -1.164 61.246 62.300 0.183 0.000 0.885 105 V CB 1.961 33.780 31.823 -0.006 0.000 0.999 105 V HN 0.786 nan 8.190 nan 0.000 0.424 106 R N 3.693 124.292 120.500 0.165 0.000 2.744 106 R HA 0.854 5.194 4.340 0.000 0.000 0.279 106 R C -1.745 174.439 176.300 -0.194 0.000 0.977 106 R CA -0.877 55.167 56.100 -0.093 0.000 0.906 106 R CB 2.301 32.472 30.300 -0.214 0.000 1.197 106 R HN 0.543 nan 8.270 nan 0.000 0.463 107 L N 3.340 124.306 121.223 -0.430 0.000 2.295 107 L HA 0.566 4.906 4.340 0.000 0.000 0.285 107 L C -0.611 175.967 176.870 -0.487 0.000 1.035 107 L CA -0.418 54.150 54.840 -0.454 0.000 0.806 107 L CB 1.758 43.452 42.059 -0.610 0.000 1.214 107 L HN 0.677 nan 8.230 nan 0.000 0.426 108 V N 2.022 121.718 119.914 -0.365 0.000 3.141 108 V HA 1.073 5.193 4.120 0.000 0.000 0.312 108 V C -0.662 175.160 176.094 -0.454 0.000 1.157 108 V CA -0.246 61.798 62.300 -0.426 0.000 1.041 108 V CB 1.403 32.917 31.823 -0.516 0.000 1.071 108 V HN 1.189 nan 8.190 nan 0.000 0.441 109 A N 1.103 123.603 122.820 -0.534 0.000 2.486 109 A HA 0.909 5.229 4.320 0.000 0.000 0.300 109 A C -1.521 175.735 177.584 -0.546 0.000 1.048 109 A CA -0.401 51.390 52.037 -0.411 0.000 0.696 109 A CB 1.424 20.376 19.000 -0.080 0.000 1.278 109 A HN 0.838 nan 8.150 nan 0.000 0.405 110 F N 1.027 120.957 119.950 -0.033 0.000 2.492 110 F HA 0.518 5.045 4.527 0.000 0.000 0.327 110 F C 0.227 176.012 175.800 -0.025 0.000 1.079 110 F CA -0.657 57.312 58.000 -0.052 0.000 0.967 110 F CB 1.892 40.901 39.000 0.016 0.000 1.169 110 F HN 0.540 nan 8.300 nan 0.000 0.472 111 D N 2.071 122.538 120.400 0.112 0.000 2.414 111 D HA 0.086 4.726 4.640 0.000 0.000 0.232 111 D C 0.418 176.817 176.300 0.165 0.000 1.070 111 D CA -0.288 53.776 54.000 0.108 0.000 0.839 111 D CB 0.778 41.511 40.800 -0.112 0.000 1.079 111 D HN 0.634 nan 8.370 nan 0.000 0.521 112 N N 3.289 122.113 118.700 0.208 0.000 2.467 112 N HA -0.128 4.612 4.740 0.000 0.000 0.184 112 N C 0.749 176.320 175.510 0.101 0.000 1.106 112 N CA 0.469 53.605 53.050 0.143 0.000 0.892 112 N CB 0.306 38.883 38.487 0.151 0.000 0.969 112 N HN 0.354 nan 8.380 nan 0.000 0.454 113 Q N 1.115 120.986 119.800 0.118 0.000 2.089 113 Q HA 0.130 4.470 4.340 0.000 0.000 0.195 113 Q C 1.468 177.508 176.000 0.067 0.000 0.963 113 Q CA 1.021 56.878 55.803 0.090 0.000 0.834 113 Q CB -0.009 28.795 28.738 0.109 0.000 0.906 113 Q HN 0.469 nan 8.270 nan 0.000 0.452 114 K N 0.849 121.289 120.400 0.068 0.000 2.400 114 K HA 0.008 4.328 4.320 0.000 0.000 0.194 114 K C 0.058 176.676 176.600 0.030 0.000 1.033 114 K CA -0.084 56.227 56.287 0.040 0.000 1.021 114 K CB 0.283 32.800 32.500 0.027 0.000 0.808 114 K HN 0.269 nan 8.250 nan 0.000 0.505 115 Q N 1.184 121.010 119.800 0.042 0.000 2.443 115 Q HA -0.195 4.145 4.340 0.000 0.000 0.362 115 Q C -1.509 174.507 176.000 0.027 0.000 1.423 115 Q CA 0.142 55.965 55.803 0.033 0.000 1.037 115 Q CB -0.863 27.883 28.738 0.014 0.000 1.208 115 Q HN 0.111 nan 8.270 nan 0.000 0.334 116 V N 1.660 121.605 119.914 0.052 0.000 3.236 116 V HA 0.279 4.399 4.120 0.000 0.000 0.287 116 V C -1.314 174.846 176.094 0.110 0.000 1.491 116 V CA -0.413 61.922 62.300 0.059 0.000 1.037 116 V CB 2.192 34.016 31.823 0.000 0.000 1.160 116 V HN 0.563 nan 8.190 nan 0.000 0.453 117 Q N 2.283 122.169 119.800 0.143 0.000 2.313 117 Q HA 0.314 4.654 4.340 0.000 0.000 0.266 117 Q C 0.398 176.300 176.000 -0.164 0.000 0.989 117 Q CA 0.251 56.072 55.803 0.030 0.000 0.890 117 Q CB 1.033 29.759 28.738 -0.020 0.000 1.200 117 Q HN 0.757 nan 8.270 nan 0.000 0.396 118 I N 1.432 121.807 120.570 -0.325 0.000 4.018 118 I HA 0.391 4.561 4.170 0.000 0.000 0.337 118 I C -0.404 175.508 176.117 -0.341 0.000 1.327 118 I CA -0.096 60.940 61.300 -0.440 0.000 1.100 118 I CB 0.620 38.068 38.000 -0.919 0.000 1.025 118 I HN 0.529 nan 8.210 nan 0.000 0.396 119 M N 0.744 120.188 119.600 -0.260 0.000 2.643 119 M HA 0.773 5.253 4.480 0.000 0.000 0.276 119 M C -1.299 174.913 176.300 -0.147 0.000 1.200 119 M CA -0.514 54.713 55.300 -0.122 0.000 0.863 119 M CB 1.807 34.431 32.600 0.039 0.000 1.711 119 M HN 0.201 nan 8.290 nan 0.000 0.492 120 G N 2.704 111.472 108.800 -0.054 0.000 2.503 120 G HA2 0.634 4.594 3.960 0.000 0.000 0.305 120 G HA3 0.634 4.594 3.960 0.000 0.000 0.305 120 G C -2.170 172.757 174.900 0.046 0.000 1.575 120 G CA -0.334 44.684 45.100 -0.136 0.000 0.890 120 G HN 1.596 nan 8.290 nan 0.000 0.612 121 F N 0.276 120.196 119.950 -0.050 0.000 2.703 121 F HA 0.740 5.268 4.527 0.000 0.000 0.308 121 F C -1.291 174.506 175.800 -0.004 0.000 1.126 121 F CA -1.606 56.407 58.000 0.022 0.000 0.959 121 F CB 1.222 40.340 39.000 0.198 0.000 1.297 121 F HN 0.564 nan 8.300 nan 0.000 0.441 122 L N 2.960 124.272 121.223 0.148 0.000 2.453 122 L HA 0.488 4.828 4.340 0.000 0.000 0.272 122 L C 0.614 177.517 176.870 0.055 0.000 1.182 122 L CA 0.276 55.091 54.840 -0.042 0.000 0.858 122 L CB 1.543 43.465 42.059 -0.228 0.000 1.120 122 L HN 0.827 nan 8.230 nan 0.000 0.474 123 V N 0.855 120.741 119.914 -0.047 0.000 3.548 123 V HA 0.387 4.507 4.120 0.000 0.000 0.279 123 V C 0.131 176.181 176.094 -0.075 0.000 1.446 123 V CA -0.001 62.292 62.300 -0.011 0.000 1.023 123 V CB -0.305 31.488 31.823 -0.049 0.000 0.820 123 V HN 0.844 nan 8.190 nan 0.000 0.438 124 Q N 1.059 120.785 119.800 -0.124 0.000 2.295 124 Q HA 0.508 4.848 4.340 0.000 0.000 0.268 124 Q C -1.384 174.445 176.000 -0.285 0.000 1.010 124 Q CA -0.583 55.112 55.803 -0.179 0.000 0.856 124 Q CB 2.770 31.415 28.738 -0.156 0.000 1.349 124 Q HN 0.544 nan 8.270 nan 0.000 0.412 125 R N 4.383 124.652 120.500 -0.386 0.000 2.621 125 R HA 0.575 4.915 4.340 0.000 0.000 0.292 125 R C -2.515 173.462 176.300 -0.538 0.000 0.969 125 R CA -1.760 53.955 56.100 -0.643 0.000 0.887 125 R CB 1.575 31.518 30.300 -0.595 0.000 1.180 125 R HN 0.452 nan 8.270 nan 0.000 0.450 126 P HA -0.015 nan 4.420 nan 0.000 0.267 126 P C -0.277 176.925 177.300 -0.163 0.000 1.200 126 P CA -0.215 62.681 63.100 -0.339 0.000 0.772 126 P CB 0.808 32.320 31.700 -0.314 0.000 0.855 127 K N 1.457 121.811 120.400 -0.075 0.000 2.147 127 K HA -0.075 4.245 4.320 0.000 0.000 0.205 127 K C 1.918 178.553 176.600 0.058 0.000 1.049 127 K CA 1.771 58.062 56.287 0.007 0.000 0.936 127 K CB -0.805 31.696 32.500 0.001 0.000 0.722 127 K HN 0.623 nan 8.250 nan 0.000 0.446 128 S N 0.520 116.242 115.700 0.038 0.000 2.515 128 S HA 0.081 4.551 4.470 0.000 0.000 0.231 128 S C 1.003 175.676 174.600 0.122 0.000 0.987 128 S CA 0.151 58.392 58.200 0.067 0.000 0.936 128 S CB -0.249 62.980 63.200 0.050 0.000 0.766 128 S HN 0.217 nan 8.310 nan 0.000 0.528 129 A N 1.926 124.844 122.820 0.164 0.000 2.546 129 A HA 0.429 4.750 4.320 0.000 0.000 0.243 129 A C 0.983 178.788 177.584 0.369 0.000 1.063 129 A CA -0.331 51.887 52.037 0.301 0.000 0.757 129 A CB 0.144 19.340 19.000 0.326 0.000 0.991 129 A HN 0.365 nan 8.150 nan 0.000 0.503 130 R N 1.488 122.151 120.500 0.273 0.000 2.590 130 R HA 0.062 4.402 4.340 0.000 0.000 0.410 130 R C -0.534 175.818 176.300 0.087 0.000 1.010 130 R CA 0.323 56.486 56.100 0.104 0.000 1.155 130 R CB 0.490 30.816 30.300 0.043 0.000 1.455 130 R HN 0.893 nan 8.270 nan 0.000 0.567 131 D N -0.255 120.307 120.400 0.271 0.000 2.358 131 D HA -0.011 4.630 4.640 0.000 0.000 0.224 131 D C 0.467 176.936 176.300 0.282 0.000 1.123 131 D CA -0.267 53.859 54.000 0.210 0.000 0.833 131 D CB 0.028 40.950 40.800 0.204 0.000 0.946 131 D HN 0.167 nan 8.370 nan 0.000 0.505 132 W N -0.360 120.985 121.300 0.075 0.000 2.975 132 W HA 0.669 5.329 4.660 0.000 0.000 0.342 132 W C -0.893 175.628 176.519 0.003 0.000 1.168 132 W CA -0.962 56.420 57.345 0.061 0.000 1.141 132 W CB 0.430 29.974 29.460 0.140 0.000 1.445 132 W HN -0.366 nan 8.180 nan 0.000 0.560 133 Q N 1.937 121.717 119.800 -0.034 0.000 2.377 133 Q HA 0.463 4.803 4.340 0.000 0.000 0.271 133 Q C -2.229 173.706 176.000 -0.109 0.000 1.077 133 Q CA -1.970 53.676 55.803 -0.261 0.000 0.820 133 Q CB 2.582 31.189 28.738 -0.219 0.000 1.347 133 Q HN 0.182 nan 8.270 nan 0.000 0.444 134 P HA 0.106 nan 4.420 nan 0.000 0.274 134 P C 0.067 177.368 177.300 0.001 0.000 1.237 134 P CA 0.057 63.149 63.100 -0.013 0.000 0.793 134 P CB 0.798 32.443 31.700 -0.093 0.000 0.977 135 A N 3.642 126.501 122.820 0.065 0.000 1.940 135 A HA -0.294 4.026 4.320 0.000 0.000 0.221 135 A C 1.801 179.383 177.584 -0.003 0.000 1.190 135 A CA 2.704 54.767 52.037 0.043 0.000 0.647 135 A CB -1.906 17.136 19.000 0.070 0.000 0.821 135 A HN 0.822 nan 8.150 nan 0.000 0.457 136 N N -2.140 116.550 118.700 -0.017 0.000 2.515 136 N HA -0.030 4.710 4.740 0.000 0.000 0.185 136 N C 0.957 176.422 175.510 -0.074 0.000 1.109 136 N CA 0.817 53.849 53.050 -0.031 0.000 0.903 136 N CB 0.152 38.626 38.487 -0.021 0.000 0.969 136 N HN 0.212 nan 8.380 nan 0.000 0.450 137 K N 0.216 120.544 120.400 -0.119 0.000 2.414 137 K HA 0.217 4.537 4.320 0.000 0.000 0.204 137 K C 0.876 177.321 176.600 -0.258 0.000 1.026 137 K CA -0.098 56.090 56.287 -0.164 0.000 1.108 137 K CB 0.485 32.883 32.500 -0.171 0.000 0.855 137 K HN 0.278 nan 8.250 nan 0.000 0.517 138 R N 1.003 121.303 120.500 -0.333 0.000 2.189 138 R HA -0.018 4.322 4.340 0.000 0.000 0.223 138 R C 0.771 176.561 176.300 -0.850 0.000 1.092 138 R CA 0.769 56.460 56.100 -0.681 0.000 0.989 138 R CB 0.130 29.939 30.300 -0.818 0.000 0.876 138 R HN 0.098 nan 8.270 nan 0.000 0.457 139 S N -0.688 114.762 115.700 -0.416 0.000 2.570 139 S HA 0.614 5.084 4.470 0.000 0.000 0.286 139 S C -0.271 174.270 174.600 -0.098 0.000 1.099 139 S CA -0.970 57.115 58.200 -0.191 0.000 0.913 139 S CB 2.223 65.460 63.200 0.062 0.000 1.085 139 S HN -0.010 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.884 119.914 -0.051 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 140 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556