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 2z34_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMXXXXI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.264 174.600 -0.560 0.000 1.055 2 S CA 0.000 58.088 58.200 -0.187 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 I N 2.966 122.754 120.570 -1.303 0.000 3.427 3 I HA 0.259 4.430 4.170 0.000 0.000 0.288 3 I C 0.392 176.017 176.117 -0.820 0.000 1.249 3 I CA 0.796 61.410 61.300 -1.144 0.000 1.421 3 I CB 0.167 37.216 38.000 -1.586 0.000 1.086 3 I HN 0.403 nan 8.210 nan 0.000 0.448 4 V N 2.705 122.119 119.914 -0.832 0.000 2.540 4 V HA 0.431 4.551 4.120 0.000 0.000 0.302 4 V C -0.474 175.621 176.094 0.002 0.000 1.035 4 V CA -0.778 61.344 62.300 -0.297 0.000 0.873 4 V CB 2.224 33.875 31.823 -0.287 0.000 0.992 4 V HN 0.217 nan 8.190 nan 0.000 0.428 5 N N 4.312 123.095 118.700 0.139 0.000 2.346 5 N HA 0.476 5.216 4.740 0.000 0.000 0.289 5 N C -0.869 174.821 175.510 0.299 0.000 1.027 5 N CA -0.615 52.550 53.050 0.191 0.000 0.864 5 N CB 2.397 40.947 38.487 0.105 0.000 1.370 5 N HN 0.395 nan 8.380 nan 0.000 0.481 6 I N 2.736 123.497 120.570 0.319 0.000 2.618 6 I HA 0.023 4.193 4.170 0.000 0.000 0.284 6 I C 1.663 177.918 176.117 0.232 0.000 1.146 6 I CA 0.173 61.681 61.300 0.347 0.000 1.425 6 I CB 0.228 38.425 38.000 0.328 0.000 1.383 6 I HN 0.484 nan 8.210 nan 0.000 0.562 7 L N 4.287 125.637 121.223 0.211 0.000 2.316 7 L HA 0.108 4.448 4.340 0.000 0.000 0.207 7 L C 0.737 177.674 176.870 0.111 0.000 1.070 7 L CA 0.452 55.371 54.840 0.131 0.000 0.820 7 L CB -0.157 41.959 42.059 0.094 0.000 0.992 7 L HN 0.783 nan 8.230 nan 0.000 0.466 8 S N -0.801 114.971 115.700 0.120 0.000 2.533 8 S HA 0.644 5.115 4.470 0.000 0.000 0.271 8 S C -1.020 173.647 174.600 0.110 0.000 1.143 8 S CA -0.693 57.566 58.200 0.098 0.000 0.891 8 S CB 2.352 65.586 63.200 0.056 0.000 1.105 8 S HN -0.178 nan 8.310 nan 0.000 0.468 9 V N 2.930 122.924 119.914 0.133 0.000 2.407 9 V HA 0.504 4.624 4.120 0.000 0.000 0.291 9 V C -0.752 175.384 176.094 0.070 0.000 1.018 9 V CA -0.668 61.721 62.300 0.148 0.000 0.842 9 V CB 1.132 33.147 31.823 0.320 0.000 0.996 9 V HN 0.974 nan 8.190 nan 0.000 0.426 10 N N 2.845 121.532 118.700 -0.022 0.000 2.407 10 N HA 0.539 5.279 4.740 0.000 0.000 0.277 10 N C -0.797 174.573 175.510 -0.233 0.000 0.995 10 N CA -0.602 52.388 53.050 -0.101 0.000 0.903 10 N CB 2.413 40.855 38.487 -0.075 0.000 1.218 10 N HN 0.442 nan 8.380 nan 0.000 0.487 11 V N 3.896 123.593 119.914 -0.361 0.000 2.372 11 V HA 0.068 4.188 4.120 0.000 0.000 0.261 11 V C 1.447 177.361 176.094 -0.301 0.000 1.055 11 V CA -0.188 61.780 62.300 -0.552 0.000 0.930 11 V CB 0.352 31.754 31.823 -0.701 0.000 1.031 11 V HN 0.742 nan 8.190 nan 0.000 0.479 12 L N 3.592 124.674 121.223 -0.235 0.000 2.141 12 L HA -0.017 4.323 4.340 0.000 0.000 0.209 12 L C 1.127 177.932 176.870 -0.108 0.000 1.094 12 L CA 0.948 55.708 54.840 -0.134 0.000 0.763 12 L CB -0.115 41.888 42.059 -0.093 0.000 0.908 12 L HN 0.910 nan 8.230 nan 0.000 0.437 13 N N -0.370 118.256 118.700 -0.124 0.000 2.804 13 N HA 0.145 4.886 4.740 0.000 0.000 0.251 13 N C -1.198 174.265 175.510 -0.077 0.000 1.250 13 N CA -0.259 52.743 53.050 -0.079 0.000 0.820 13 N CB 0.716 39.161 38.487 -0.071 0.000 1.156 13 N HN -0.046 nan 8.380 nan 0.000 0.512 14 N N 1.677 120.341 118.700 -0.060 0.000 2.500 14 N HA 0.500 5.240 4.740 0.000 0.000 0.291 14 N C -2.630 172.877 175.510 -0.005 0.000 1.092 14 N CA -0.799 52.227 53.050 -0.040 0.000 0.890 14 N CB 1.754 40.179 38.487 -0.104 0.000 1.466 14 N HN 0.272 nan 8.380 nan 0.000 0.507 15 P HA 0.637 nan 4.420 nan 0.000 0.274 15 P C -1.282 176.153 177.300 0.226 0.000 1.260 15 P CA -0.616 62.560 63.100 0.127 0.000 0.793 15 P CB 0.726 32.506 31.700 0.133 0.000 1.048 16 A N -0.566 122.442 122.820 0.314 0.000 2.610 16 A HA 0.486 4.806 4.320 0.000 0.000 0.291 16 A C -1.094 176.439 177.584 -0.085 0.000 1.086 16 A CA -0.857 51.274 52.037 0.156 0.000 0.677 16 A CB 0.992 19.956 19.000 -0.060 0.000 1.278 16 A HN 0.427 nan 8.150 nan 0.000 0.414 17 K N 0.252 120.307 120.400 -0.575 0.000 2.355 17 K HA 0.189 4.509 4.320 0.000 0.000 0.270 17 K C 0.565 176.967 176.600 -0.330 0.000 1.003 17 K CA -0.106 55.720 56.287 -0.769 0.000 0.957 17 K CB 0.387 32.422 32.500 -0.776 0.000 0.939 17 K HN 0.620 nan 8.250 nan 0.000 0.482 18 F N 2.029 121.770 119.950 -0.348 0.000 2.111 18 F HA -0.314 4.213 4.527 0.000 0.000 0.300 18 F C 1.763 177.420 175.800 -0.239 0.000 1.088 18 F CA 1.895 59.769 58.000 -0.210 0.000 1.243 18 F CB 0.172 39.085 39.000 -0.144 0.000 0.996 18 F HN 0.457 nan 8.300 nan 0.000 0.483 19 S N -0.751 114.916 115.700 -0.054 0.000 2.593 19 S HA 0.008 4.478 4.470 0.000 0.000 0.217 19 S C -0.087 174.389 174.600 -0.206 0.000 0.966 19 S CA -0.203 57.939 58.200 -0.096 0.000 0.914 19 S CB -0.371 62.825 63.200 -0.006 0.000 0.776 19 S HN 0.236 nan 8.310 nan 0.000 0.523 20 D N 3.251 123.485 120.400 -0.277 0.000 2.414 20 D HA 0.222 4.862 4.640 0.000 0.000 0.242 20 D C -2.423 173.658 176.300 -0.365 0.000 1.129 20 D CA -1.565 52.273 54.000 -0.271 0.000 0.885 20 D CB 0.290 40.930 40.800 -0.267 0.000 1.198 20 D HN 0.072 nan 8.370 nan 0.000 0.437 21 P HA -0.007 nan 4.420 nan 0.000 0.268 21 P C -0.671 176.495 177.300 -0.223 0.000 1.208 21 P CA 0.188 63.177 63.100 -0.186 0.000 0.777 21 P CB 0.167 31.835 31.700 -0.053 0.000 0.875 22 Y N 1.093 121.359 120.300 -0.057 0.000 2.313 22 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 22 Y C 1.108 177.009 175.900 0.001 0.000 1.071 22 Y CA 0.265 58.355 58.100 -0.016 0.000 1.169 22 Y CB 1.028 39.535 38.460 0.078 0.000 1.192 22 Y HN 0.085 nan 8.280 nan 0.000 0.487 23 K N 4.812 125.274 120.400 0.103 0.000 2.507 23 K HA 0.398 4.718 4.320 0.000 0.000 0.253 23 K C -1.636 174.954 176.600 -0.017 0.000 0.969 23 K CA -0.394 55.930 56.287 0.061 0.000 0.908 23 K CB 1.147 33.644 32.500 -0.005 0.000 1.127 23 K HN 0.480 nan 8.250 nan 0.000 0.437 24 F N 1.641 121.513 119.950 -0.131 0.000 2.444 24 F HA 0.207 4.734 4.527 0.000 0.000 0.342 24 F C 0.537 176.206 175.800 -0.218 0.000 1.121 24 F CA -0.759 57.142 58.000 -0.165 0.000 0.997 24 F CB 1.639 40.528 39.000 -0.184 0.000 1.130 24 F HN 0.430 nan 8.300 nan 0.000 0.454 25 E N 5.335 125.487 120.200 -0.079 0.000 2.081 25 E HA 0.476 4.826 4.350 0.000 0.000 0.276 25 E C -1.218 175.268 176.600 -0.191 0.000 0.950 25 E CA -0.381 55.916 56.400 -0.172 0.000 0.776 25 E CB 0.767 30.397 29.700 -0.116 0.000 1.094 25 E HN 0.567 nan 8.360 nan 0.000 0.402 26 I N 3.482 123.811 120.570 -0.402 0.000 2.433 26 I HA 0.260 4.430 4.170 0.000 0.000 0.292 26 I C -0.354 175.687 176.117 -0.127 0.000 1.001 26 I CA -0.490 60.637 61.300 -0.288 0.000 1.119 26 I CB 2.357 40.005 38.000 -0.586 0.000 1.289 26 I HN 0.376 nan 8.210 nan 0.000 0.438 27 T N 6.442 121.027 114.554 0.051 0.000 2.824 27 T HA 0.683 5.033 4.350 0.000 0.000 0.282 27 T C -0.771 174.060 174.700 0.219 0.000 0.993 27 T CA -0.411 61.727 62.100 0.063 0.000 0.967 27 T CB 0.865 69.741 68.868 0.013 0.000 0.960 27 T HN 0.381 nan 8.240 nan 0.000 0.441 28 F N 0.297 120.356 119.950 0.183 0.000 2.613 28 F HA 0.796 5.323 4.527 0.000 0.000 0.314 28 F C -0.460 175.425 175.800 0.141 0.000 1.075 28 F CA -1.455 56.670 58.000 0.208 0.000 0.945 28 F CB 1.273 40.487 39.000 0.358 0.000 1.310 28 F HN 0.545 nan 8.300 nan 0.000 0.467 29 E N 1.029 121.402 120.200 0.289 0.000 2.204 29 E HA 0.542 4.892 4.350 0.000 0.000 0.276 29 E C -1.619 175.135 176.600 0.257 0.000 0.974 29 E CA -0.909 55.587 56.400 0.160 0.000 0.815 29 E CB 1.886 31.627 29.700 0.068 0.000 1.119 29 E HN 0.860 nan 8.360 nan 0.000 0.393 30 C N 5.081 124.476 119.300 0.159 0.000 2.281 30 C HA 0.411 4.871 4.460 0.000 0.000 0.323 30 C C 0.822 175.789 174.990 -0.038 0.000 1.270 30 C CA -0.564 58.493 59.018 0.066 0.000 1.559 30 C CB -0.929 26.896 27.740 0.142 0.000 2.239 30 C HN 0.979 nan 8.230 nan 0.000 0.488 31 L N 3.787 124.937 121.223 -0.123 0.000 2.513 31 L HA 0.333 4.673 4.340 0.000 0.000 0.222 31 L C 1.028 177.825 176.870 -0.121 0.000 1.096 31 L CA 0.691 55.460 54.840 -0.117 0.000 0.857 31 L CB -0.274 41.698 42.059 -0.146 0.000 1.026 31 L HN 0.667 nan 8.230 nan 0.000 0.469 32 E N -0.622 119.484 120.200 -0.157 0.000 2.433 32 E HA 0.424 4.774 4.350 0.000 0.000 0.273 32 E C -2.610 173.940 176.600 -0.084 0.000 0.950 32 E CA -2.225 54.106 56.400 -0.115 0.000 0.796 32 E CB 0.970 30.592 29.700 -0.130 0.000 1.330 32 E HN -0.280 nan 8.360 nan 0.000 0.455 33 P HA 0.172 nan 4.420 nan 0.000 0.268 33 P C -0.647 176.657 177.300 0.007 0.000 1.205 33 P CA 0.164 63.261 63.100 -0.005 0.000 0.771 33 P CB 0.391 32.099 31.700 0.012 0.000 0.858 34 L N 3.532 124.779 121.223 0.039 0.000 2.356 34 L HA 0.335 4.675 4.340 0.000 0.000 0.277 34 L C 1.270 178.249 176.870 0.181 0.000 0.996 34 L CA -0.582 54.323 54.840 0.108 0.000 0.822 34 L CB 1.858 43.939 42.059 0.037 0.000 1.256 34 L HN 0.289 nan 8.230 nan 0.000 0.413 35 K N 0.538 121.082 120.400 0.239 0.000 2.365 35 K HA 0.066 4.386 4.320 0.000 0.000 0.199 35 K C 0.180 176.865 176.600 0.142 0.000 1.045 35 K CA 0.493 56.874 56.287 0.157 0.000 0.962 35 K CB 0.172 32.739 32.500 0.113 0.000 0.759 35 K HN 0.488 nan 8.250 nan 0.000 0.469 36 S N -0.031 115.819 115.700 0.251 0.000 2.704 36 S HA 0.252 4.722 4.470 0.000 0.000 0.296 36 S C -0.953 173.803 174.600 0.260 0.000 1.138 36 S CA -1.081 57.198 58.200 0.132 0.000 0.875 36 S CB 1.714 64.818 63.200 -0.160 0.000 1.151 36 S HN -0.022 nan 8.310 nan 0.000 0.500 37 D N 0.909 121.383 120.400 0.125 0.000 2.360 37 D HA 0.373 5.013 4.640 0.000 0.000 0.242 37 D C -0.240 176.158 176.300 0.163 0.000 1.184 37 D CA 0.044 54.116 54.000 0.119 0.000 0.930 37 D CB 0.307 41.130 40.800 0.039 0.000 1.161 37 D HN 0.240 nan 8.370 nan 0.000 0.447 38 L N 0.538 121.831 121.223 0.117 0.000 2.360 38 L HA 0.355 4.695 4.340 0.000 0.000 0.271 38 L C 0.453 177.288 176.870 -0.058 0.000 1.057 38 L CA -0.515 54.352 54.840 0.044 0.000 0.803 38 L CB 1.101 43.132 42.059 -0.046 0.000 1.207 38 L HN 0.308 nan 8.230 nan 0.000 0.445 39 E N 1.444 121.537 120.200 -0.179 0.000 2.145 39 E HA 0.265 4.615 4.350 0.000 0.000 0.262 39 E C -1.750 174.658 176.600 -0.321 0.000 0.883 39 E CA -0.604 55.695 56.400 -0.169 0.000 0.748 39 E CB 0.956 30.580 29.700 -0.126 0.000 1.140 39 E HN 0.325 nan 8.360 nan 0.000 0.417 40 W N 3.533 124.731 121.300 -0.171 0.000 2.512 40 W HA 0.455 5.115 4.660 0.000 0.000 0.335 40 W C 0.176 176.639 176.519 -0.093 0.000 1.088 40 W CA -0.556 56.712 57.345 -0.128 0.000 1.236 40 W CB 1.328 30.685 29.460 -0.171 0.000 1.307 40 W HN 0.240 nan 8.180 nan 0.000 0.567 41 K N 2.013 122.594 120.400 0.302 0.000 2.469 41 K HA 0.620 4.940 4.320 0.000 0.000 0.254 41 K C -2.091 174.694 176.600 0.308 0.000 0.939 41 K CA -1.022 55.426 56.287 0.269 0.000 0.812 41 K CB 1.947 34.495 32.500 0.080 0.000 1.301 41 K HN 0.408 nan 8.250 nan 0.000 0.433 42 L N 2.195 123.544 121.223 0.211 0.000 2.349 42 L HA 0.470 4.810 4.340 0.000 0.000 0.278 42 L C -1.201 175.640 176.870 -0.049 0.000 0.996 42 L CA 0.028 54.825 54.840 -0.072 0.000 0.825 42 L CB 1.965 43.796 42.059 -0.380 0.000 1.243 42 L HN 0.602 nan 8.230 nan 0.000 0.412 43 T N 3.834 118.354 114.554 -0.057 0.000 2.807 43 T HA 0.308 4.659 4.350 0.000 0.000 0.279 43 T C -1.118 173.584 174.700 0.003 0.000 0.993 43 T CA -0.224 61.877 62.100 0.001 0.000 0.970 43 T CB 0.833 69.704 68.868 0.003 0.000 0.950 43 T HN 0.347 nan 8.240 nan 0.000 0.441 44 Y N 3.672 123.941 120.300 -0.052 0.000 2.336 44 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 44 Y C -0.883 175.034 175.900 0.027 0.000 1.046 44 Y CA -0.410 57.678 58.100 -0.019 0.000 1.198 44 Y CB 0.566 39.032 38.460 0.011 0.000 1.182 44 Y HN 0.384 nan 8.280 nan 0.000 0.502 45 V N 6.739 126.357 119.914 -0.494 0.000 2.656 45 V HA 0.603 4.723 4.120 0.000 0.000 0.307 45 V C 0.479 176.315 176.094 -0.430 0.000 1.051 45 V CA -0.365 61.765 62.300 -0.283 0.000 0.893 45 V CB 1.403 33.142 31.823 -0.139 0.000 0.999 45 V HN 1.031 nan 8.190 nan 0.000 0.426 46 G N 2.428 111.121 108.800 -0.177 0.000 2.543 46 G HA2 0.545 4.505 3.960 0.000 0.000 0.267 46 G HA3 0.545 4.505 3.960 0.000 0.000 0.267 46 G C 0.216 175.101 174.900 -0.026 0.000 1.406 46 G CA 0.130 45.182 45.100 -0.080 0.000 1.048 46 G HN 0.904 nan 8.290 nan 0.000 0.548 47 S N -1.557 114.157 115.700 0.023 0.000 2.669 47 S HA 0.477 4.947 4.470 0.000 0.000 0.270 47 S C 1.623 176.237 174.600 0.023 0.000 1.225 47 S CA 0.340 58.558 58.200 0.031 0.000 0.991 47 S CB 1.372 64.596 63.200 0.040 0.000 0.987 47 S HN 1.380 nan 8.310 nan 0.000 0.552 48 A N 1.043 123.879 122.820 0.027 0.000 2.255 48 A HA -0.055 4.266 4.320 0.000 0.000 0.218 48 A C 2.059 179.649 177.584 0.011 0.000 1.175 48 A CA 1.973 54.023 52.037 0.021 0.000 0.682 48 A CB -2.003 17.011 19.000 0.023 0.000 0.784 48 A HN 0.997 nan 8.150 nan 0.000 0.482 49 T N -0.581 113.978 114.554 0.008 0.000 2.960 49 T HA -0.344 4.006 4.350 0.000 0.000 0.253 49 T C 1.345 176.033 174.700 -0.020 0.000 1.014 49 T CA 2.138 64.237 62.100 -0.002 0.000 1.173 49 T CB -0.426 68.443 68.868 0.002 0.000 0.815 49 T HN 0.892 nan 8.240 nan 0.000 0.502 50 S N -1.320 114.364 115.700 -0.026 0.000 2.769 50 S HA -0.172 4.298 4.470 0.000 0.000 0.264 50 S C 0.753 175.303 174.600 -0.082 0.000 1.288 50 S CA 1.418 59.599 58.200 -0.032 0.000 1.378 50 S CB -0.759 62.435 63.200 -0.010 0.000 1.702 50 S HN 0.581 nan 8.310 nan 0.000 0.656 51 Q N 0.286 120.009 119.800 -0.128 0.000 2.135 51 Q HA 0.319 4.659 4.340 0.000 0.000 0.222 51 Q C -0.040 175.725 176.000 -0.392 0.000 0.808 51 Q CA 0.417 56.093 55.803 -0.212 0.000 1.049 51 Q CB 0.986 29.657 28.738 -0.111 0.000 1.168 51 Q HN 0.741 nan 8.270 nan 0.000 0.483 52 S N -0.389 115.079 115.700 -0.387 0.000 2.478 52 S HA 0.669 5.139 4.470 0.000 0.000 0.312 52 S C -0.611 173.740 174.600 -0.414 0.000 1.094 52 S CA -0.633 57.377 58.200 -0.318 0.000 1.081 52 S CB 0.741 63.899 63.200 -0.069 0.000 1.007 52 S HN 0.128 nan 8.310 nan 0.000 0.475 53 Y N 1.197 121.545 120.300 0.078 0.000 2.323 53 Y HA 0.363 4.914 4.550 0.000 0.000 0.331 53 Y C 0.576 176.539 175.900 0.105 0.000 1.092 53 Y CA -1.089 57.054 58.100 0.072 0.000 1.150 53 Y CB 0.655 39.147 38.460 0.053 0.000 1.200 53 Y HN 0.569 nan 8.280 nan 0.000 0.472 54 D N 1.887 122.430 120.400 0.240 0.000 2.406 54 D HA -0.051 4.590 4.640 0.000 0.000 0.234 54 D C -0.416 176.004 176.300 0.199 0.000 1.196 54 D CA 0.458 54.574 54.000 0.193 0.000 0.881 54 D CB 0.480 41.352 40.800 0.120 0.000 1.205 54 D HN 0.528 nan 8.370 nan 0.000 0.453 55 Q N 0.948 120.870 119.800 0.202 0.000 2.275 55 Q HA 0.313 4.653 4.340 0.000 0.000 0.258 55 Q C -1.093 174.985 176.000 0.130 0.000 0.960 55 Q CA -0.548 55.353 55.803 0.164 0.000 0.801 55 Q CB 0.958 29.805 28.738 0.183 0.000 1.302 55 Q HN 0.427 nan 8.270 nan 0.000 0.433 56 I N 5.634 126.255 120.570 0.086 0.000 2.598 56 I HA -0.077 4.093 4.170 0.000 0.000 0.284 56 I C 1.062 177.223 176.117 0.073 0.000 1.140 56 I CA 0.241 61.583 61.300 0.069 0.000 1.420 56 I CB 0.685 38.717 38.000 0.052 0.000 1.387 56 I HN 0.743 nan 8.210 nan 0.000 0.553 57 L N 4.506 125.771 121.223 0.069 0.000 2.168 57 L HA 0.190 4.530 4.340 0.000 0.000 0.203 57 L C 0.224 177.156 176.870 0.103 0.000 1.078 57 L CA 0.929 55.811 54.840 0.069 0.000 0.780 57 L CB -0.058 42.018 42.059 0.029 0.000 0.939 57 L HN 0.654 nan 8.230 nan 0.000 0.451 58 D N -1.579 118.911 120.400 0.150 0.000 2.783 58 D HA 0.249 4.889 4.640 0.000 0.000 0.253 58 D C -1.155 175.341 176.300 0.327 0.000 1.206 58 D CA -0.067 54.078 54.000 0.241 0.000 0.740 58 D CB 1.925 42.929 40.800 0.340 0.000 1.313 58 D HN -0.028 nan 8.370 nan 0.000 0.427 59 T N -1.188 113.494 114.554 0.213 0.000 2.906 59 T HA 0.767 5.117 4.350 0.000 0.000 0.295 59 T C -1.304 173.357 174.700 -0.066 0.000 1.061 59 T CA -0.784 61.365 62.100 0.082 0.000 1.000 59 T CB 1.869 70.757 68.868 0.033 0.000 1.103 59 T HN 0.228 nan 8.240 nan 0.000 0.486 60 L N 2.117 123.196 121.223 -0.240 0.000 2.470 60 L HA 0.604 4.944 4.340 0.000 0.000 0.268 60 L C -1.487 175.302 176.870 -0.135 0.000 0.964 60 L CA -0.926 53.748 54.840 -0.277 0.000 0.839 60 L CB 1.785 43.428 42.059 -0.694 0.000 1.276 60 L HN 0.831 nan 8.230 nan 0.000 0.403 61 L N 5.573 126.745 121.223 -0.085 0.000 2.290 61 L HA 0.507 4.847 4.340 0.000 0.000 0.284 61 L C -0.540 176.286 176.870 -0.072 0.000 1.078 61 L CA -0.642 54.168 54.840 -0.051 0.000 0.815 61 L CB 1.427 43.463 42.059 -0.038 0.000 1.162 61 L HN 0.341 nan 8.230 nan 0.000 0.435 62 V N 3.257 123.138 119.914 -0.054 0.000 2.347 62 V HA 0.876 4.996 4.120 0.000 0.000 0.280 62 V C 0.451 176.545 176.094 0.001 0.000 1.021 62 V CA -0.190 62.030 62.300 -0.134 0.000 0.847 62 V CB 1.014 32.623 31.823 -0.356 0.000 0.990 62 V HN 0.981 nan 8.190 nan 0.000 0.444 63 G N 5.557 114.365 108.800 0.013 0.000 2.328 63 G HA2 0.557 4.517 3.960 0.000 0.000 0.295 63 G HA3 0.557 4.517 3.960 0.000 0.000 0.295 63 G C -3.346 171.581 174.900 0.046 0.000 1.413 63 G CA -0.744 44.394 45.100 0.063 0.000 0.817 63 G HN 0.530 nan 8.290 nan 0.000 0.546 64 P HA 0.566 nan 4.420 nan 0.000 0.274 64 P C -0.492 176.867 177.300 0.097 0.000 1.237 64 P CA -0.398 62.745 63.100 0.072 0.000 0.793 64 P CB 0.854 32.588 31.700 0.056 0.000 0.977 65 I N 2.721 123.362 120.570 0.120 0.000 2.405 65 I HA 0.247 4.418 4.170 0.000 0.000 0.280 65 I C -2.115 174.067 176.117 0.107 0.000 1.027 65 I CA -2.077 59.316 61.300 0.156 0.000 1.161 65 I CB 1.327 39.466 38.000 0.232 0.000 1.300 65 I HN 0.204 nan 8.210 nan 0.000 0.463 66 P HA 0.297 nan 4.420 nan 0.000 0.274 66 P C -0.091 177.232 177.300 0.038 0.000 1.246 66 P CA -0.411 62.715 63.100 0.044 0.000 0.795 66 P CB 0.876 32.591 31.700 0.026 0.000 1.006 67 I N 0.678 121.258 120.570 0.016 0.000 2.618 67 I HA 0.374 4.544 4.170 0.000 0.000 0.284 67 I C 1.283 177.396 176.117 -0.008 0.000 1.146 67 I CA 1.314 62.614 61.300 0.001 0.000 1.425 67 I CB -0.505 37.487 38.000 -0.013 0.000 1.383 67 I HN 0.676 nan 8.210 nan 0.000 0.562 68 G N 6.166 114.957 108.800 -0.015 0.000 2.320 68 G HA2 0.090 4.050 3.960 0.000 0.000 0.274 68 G HA3 0.090 4.050 3.960 0.000 0.000 0.274 68 G C -1.174 173.690 174.900 -0.059 0.000 1.324 68 G CA -1.010 44.071 45.100 -0.032 0.000 0.957 68 G HN 0.422 nan 8.290 nan 0.000 0.481 69 I N 2.142 122.663 120.570 -0.082 0.000 2.315 69 I HA 0.346 4.516 4.170 0.000 0.000 0.291 69 I C -0.142 175.850 176.117 -0.208 0.000 1.006 69 I CA -0.678 60.543 61.300 -0.131 0.000 1.265 69 I CB 1.305 39.257 38.000 -0.080 0.000 1.387 69 I HN 0.308 nan 8.210 nan 0.000 0.475 70 N N 6.517 124.956 118.700 -0.435 0.000 2.292 70 N HA 0.529 5.269 4.740 0.000 0.000 0.303 70 N C -1.087 174.162 175.510 -0.436 0.000 1.140 70 N CA -0.841 51.895 53.050 -0.523 0.000 0.788 70 N CB 3.092 41.012 38.487 -0.946 0.000 1.361 70 N HN 0.489 nan 8.380 nan 0.000 0.489 71 K N 1.190 121.510 120.400 -0.133 0.000 2.527 71 K HA 0.534 4.854 4.320 0.000 0.000 0.260 71 K C -1.846 174.895 176.600 0.235 0.000 0.937 71 K CA -0.567 55.734 56.287 0.024 0.000 0.826 71 K CB 1.656 34.139 32.500 -0.028 0.000 1.359 71 K HN 0.539 nan 8.250 nan 0.000 0.434 72 F N -0.481 119.466 119.950 -0.005 0.000 2.770 72 F HA 0.556 5.083 4.527 0.000 0.000 0.313 72 F C -2.144 173.663 175.800 0.011 0.000 1.154 72 F CA -1.124 56.881 58.000 0.009 0.000 0.923 72 F CB 0.931 39.945 39.000 0.023 0.000 1.301 72 F HN 0.069 nan 8.300 nan 0.000 0.449 73 V N 2.900 122.784 119.914 -0.051 0.000 2.417 73 V HA 0.417 4.537 4.120 0.000 0.000 0.291 73 V C -1.130 175.082 176.094 0.198 0.000 1.024 73 V CA -0.521 61.738 62.300 -0.068 0.000 0.861 73 V CB 1.463 33.302 31.823 0.026 0.000 0.985 73 V HN 0.668 nan 8.190 nan 0.000 0.436 74 F N 4.856 124.768 119.950 -0.063 0.000 2.332 74 F HA 0.485 5.012 4.527 0.000 0.000 0.368 74 F C 0.154 176.024 175.800 0.117 0.000 1.110 74 F CA -1.700 56.367 58.000 0.112 0.000 1.087 74 F CB 1.054 40.097 39.000 0.071 0.000 1.235 74 F HN 0.680 nan 8.300 nan 0.000 0.470 75 E N 5.035 125.488 120.200 0.422 0.000 2.014 75 E HA 0.591 4.941 4.350 0.000 0.000 0.275 75 E C -1.093 175.620 176.600 0.188 0.000 0.997 75 E CA -0.434 56.090 56.400 0.207 0.000 0.804 75 E CB 0.603 30.400 29.700 0.161 0.000 1.090 75 E HN 0.698 nan 8.360 nan 0.000 0.401 76 A N 4.628 127.444 122.820 -0.008 0.000 2.303 76 A HA 0.316 4.636 4.320 0.000 0.000 0.317 76 A C -0.357 177.306 177.584 0.133 0.000 1.149 76 A CA -0.862 51.192 52.037 0.030 0.000 0.822 76 A CB 0.726 19.568 19.000 -0.262 0.000 1.131 76 A HN 0.698 nan 8.150 nan 0.000 0.493 77 D N 2.416 122.887 120.400 0.119 0.000 2.443 77 D HA 0.195 4.835 4.640 0.000 0.000 0.234 77 D C -1.929 174.428 176.300 0.096 0.000 1.172 77 D CA -0.203 53.843 54.000 0.078 0.000 0.878 77 D CB 0.265 41.105 40.800 0.065 0.000 1.204 77 D HN 0.342 nan 8.370 nan 0.000 0.453 78 P HA 0.220 nan 4.420 nan 0.000 0.274 78 P C -2.673 174.579 177.300 -0.080 0.000 1.256 78 P CA -1.260 61.763 63.100 -0.129 0.000 0.795 78 P CB -0.423 31.133 31.700 -0.239 0.000 1.038 79 P HA 0.078 nan 4.420 nan 0.000 0.268 79 P C -0.031 177.224 177.300 -0.075 0.000 1.204 79 P CA 0.216 63.173 63.100 -0.239 0.000 0.768 79 P CB -0.061 31.268 31.700 -0.619 0.000 0.842 80 N N 2.862 121.536 118.700 -0.044 0.000 2.401 80 N HA 0.038 4.778 4.740 0.000 0.000 0.255 80 N C 0.647 176.164 175.510 0.011 0.000 1.110 80 N CA -0.091 52.961 53.050 0.002 0.000 0.949 80 N CB -0.061 38.432 38.487 0.011 0.000 1.110 80 N HN 0.221 nan 8.380 nan 0.000 0.490 81 I N 2.897 123.487 120.570 0.034 0.000 3.111 81 I HA -0.060 4.110 4.170 0.000 0.000 0.272 81 I C 0.984 177.106 176.117 0.009 0.000 1.268 81 I CA 0.621 61.934 61.300 0.021 0.000 1.467 81 I CB 0.003 38.006 38.000 0.005 0.000 1.087 81 I HN 0.484 nan 8.210 nan 0.000 0.467 82 D N 0.159 120.568 120.400 0.015 0.000 2.219 82 D HA -0.101 4.539 4.640 0.000 0.000 0.205 82 D C 2.056 178.375 176.300 0.032 0.000 0.970 82 D CA 1.175 55.186 54.000 0.019 0.000 0.851 82 D CB -0.054 40.757 40.800 0.020 0.000 0.943 82 D HN 0.345 nan 8.370 nan 0.000 0.488 83 L N -0.106 121.139 121.223 0.037 0.000 2.554 83 L HA 0.097 4.437 4.340 0.000 0.000 0.226 83 L C 0.497 177.405 176.870 0.063 0.000 1.137 83 L CA 0.206 55.083 54.840 0.062 0.000 0.863 83 L CB 0.105 42.206 42.059 0.070 0.000 0.985 83 L HN -0.118 nan 8.230 nan 0.000 0.451 84 L N 1.433 122.678 121.223 0.038 0.000 2.371 84 L HA 0.240 4.580 4.340 0.000 0.000 0.262 84 L C -1.312 175.565 176.870 0.012 0.000 1.054 84 L CA -1.441 53.419 54.840 0.034 0.000 0.924 84 L CB 0.674 42.755 42.059 0.036 0.000 1.295 84 L HN -0.149 nan 8.230 nan 0.000 0.441 85 P HA -0.184 nan 4.420 nan 0.000 0.211 85 P C 0.047 177.342 177.300 -0.008 0.000 1.179 85 P CA 1.205 64.307 63.100 0.002 0.000 0.910 85 P CB 0.235 31.936 31.700 0.002 0.000 0.785 86 Q N -0.197 119.596 119.800 -0.012 0.000 2.307 86 Q HA 0.124 4.464 4.340 0.000 0.000 0.261 86 Q C 0.947 176.936 176.000 -0.017 0.000 1.051 86 Q CA -0.364 55.430 55.803 -0.014 0.000 0.911 86 Q CB 0.619 29.349 28.738 -0.013 0.000 1.227 86 Q HN -0.015 nan 8.270 nan 0.000 0.418 87 L N 2.628 123.831 121.223 -0.034 0.000 2.217 87 L HA -0.130 4.210 4.340 0.000 0.000 0.211 87 L C 1.984 178.813 176.870 -0.068 0.000 1.107 87 L CA 1.859 56.660 54.840 -0.065 0.000 0.783 87 L CB -0.470 41.544 42.059 -0.075 0.000 0.919 87 L HN 0.745 nan 8.230 nan 0.000 0.442 88 S N -2.030 113.647 115.700 -0.039 0.000 2.555 88 S HA -0.092 4.379 4.470 0.000 0.000 0.230 88 S C 1.318 175.916 174.600 -0.004 0.000 0.978 88 S CA 0.729 58.912 58.200 -0.028 0.000 0.934 88 S CB -0.498 62.691 63.200 -0.018 0.000 0.766 88 S HN 0.453 nan 8.310 nan 0.000 0.533 89 D N 1.935 122.341 120.400 0.011 0.000 2.363 89 D HA 0.009 4.649 4.640 0.000 0.000 0.220 89 D C 2.070 178.432 176.300 0.103 0.000 0.994 89 D CA 0.943 54.973 54.000 0.049 0.000 0.890 89 D CB 0.004 40.835 40.800 0.052 0.000 0.906 89 D HN 0.556 nan 8.370 nan 0.000 0.530 90 V N -1.386 118.574 119.914 0.076 0.000 2.720 90 V HA -0.072 4.048 4.120 0.000 0.000 0.256 90 V C 1.083 177.273 176.094 0.161 0.000 1.082 90 V CA 0.601 62.993 62.300 0.154 0.000 1.101 90 V CB -0.740 31.014 31.823 -0.115 0.000 0.693 90 V HN 0.008 nan 8.190 nan 0.000 0.479 91 L N 1.181 122.454 121.223 0.084 0.000 2.439 91 L HA 0.693 5.033 4.340 0.000 0.000 0.261 91 L C 1.160 178.083 176.870 0.089 0.000 1.153 91 L CA 0.626 55.514 54.840 0.081 0.000 0.808 91 L CB 0.350 42.434 42.059 0.042 0.000 1.126 91 L HN 0.547 nan 8.230 nan 0.000 0.460 92 G N 1.099 109.950 108.800 0.085 0.000 2.593 92 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 92 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 92 G C -0.684 174.270 174.900 0.090 0.000 1.312 92 G CA -0.640 44.503 45.100 0.071 0.000 0.896 92 G HN 0.453 nan 8.290 nan 0.000 0.574 93 V N 2.300 122.254 119.914 0.067 0.000 2.408 93 V HA 0.564 4.684 4.120 0.000 0.000 0.267 93 V C 1.198 177.355 176.094 0.105 0.000 1.047 93 V CA 0.642 62.991 62.300 0.081 0.000 0.937 93 V CB 0.226 32.058 31.823 0.014 0.000 0.999 93 V HN 1.326 nan 8.190 nan 0.000 0.472 94 T N 2.718 117.344 114.554 0.121 0.000 2.919 94 T HA 0.810 5.160 4.350 0.000 0.000 0.282 94 T C -0.431 174.313 174.700 0.073 0.000 1.020 94 T CA -0.783 61.345 62.100 0.047 0.000 0.994 94 T CB 1.968 70.799 68.868 -0.062 0.000 1.180 94 T HN 0.231 nan 8.240 nan 0.000 0.566 95 V N 0.516 120.391 119.914 -0.065 0.000 2.815 95 V HA 0.704 4.824 4.120 0.000 0.000 0.314 95 V C -0.801 175.213 176.094 -0.132 0.000 1.064 95 V CA -0.909 61.346 62.300 -0.076 0.000 0.952 95 V CB 1.697 33.453 31.823 -0.111 0.000 1.020 95 V HN 0.914 nan 8.190 nan 0.000 0.439 96 I N 3.419 123.964 120.570 -0.042 0.000 2.466 96 I HA 0.554 4.724 4.170 0.000 0.000 0.289 96 I C -1.080 175.045 176.117 0.013 0.000 1.026 96 I CA -0.113 61.166 61.300 -0.035 0.000 1.078 96 I CB 1.572 39.575 38.000 0.006 0.000 1.249 96 I HN 0.472 nan 8.210 nan 0.000 0.429 97 L N 7.688 128.885 121.223 -0.044 0.000 2.305 97 L HA 0.522 4.862 4.340 0.000 0.000 0.284 97 L C -0.953 175.894 176.870 -0.039 0.000 1.013 97 L CA -0.802 54.022 54.840 -0.027 0.000 0.819 97 L CB 1.543 43.580 42.059 -0.037 0.000 1.227 97 L HN 0.425 nan 8.230 nan 0.000 0.417 98 L N 4.201 125.428 121.223 0.006 0.000 2.255 98 L HA 0.585 4.925 4.340 0.000 0.000 0.289 98 L C 0.156 177.080 176.870 0.090 0.000 1.046 98 L CA 0.338 55.195 54.840 0.029 0.000 0.816 98 L CB 1.103 43.200 42.059 0.063 0.000 1.197 98 L HN 0.709 nan 8.230 nan 0.000 0.427 99 S N 4.238 119.986 115.700 0.080 0.000 2.638 99 S HA 0.763 5.233 4.470 0.000 0.000 0.302 99 S C -0.750 173.732 174.600 -0.197 0.000 1.096 99 S CA -0.790 57.379 58.200 -0.051 0.000 0.953 99 S CB 1.590 64.732 63.200 -0.096 0.000 1.107 99 S HN 0.782 nan 8.310 nan 0.000 0.503 100 C N 1.471 120.407 119.300 -0.607 0.000 2.498 100 C HA 0.922 5.382 4.460 0.000 0.000 0.316 100 C C 0.144 174.621 174.990 -0.855 0.000 1.209 100 C CA 0.139 58.546 59.018 -1.018 0.000 1.518 100 C CB 0.458 27.094 27.740 -1.839 0.000 2.147 100 C HN 1.253 nan 8.230 nan 0.000 0.483 101 A N 3.485 126.035 122.820 -0.450 0.000 2.384 101 A HA 0.838 5.158 4.320 0.000 0.000 0.312 101 A C -1.879 175.776 177.584 0.118 0.000 1.113 101 A CA -0.374 51.584 52.037 -0.132 0.000 0.779 101 A CB 1.186 20.088 19.000 -0.163 0.000 1.307 101 A HN 1.019 nan 8.150 nan 0.000 0.436 102 Y N 0.492 120.775 120.300 -0.028 0.000 2.346 102 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 102 Y C 0.031 175.823 175.900 -0.179 0.000 0.985 102 Y CA -0.405 57.618 58.100 -0.128 0.000 1.112 102 Y CB 1.067 39.342 38.460 -0.308 0.000 1.170 102 Y HN 0.994 nan 8.280 nan 0.000 0.447 103 E N 4.497 124.392 120.200 -0.508 0.000 2.297 103 E HA -0.301 4.049 4.350 0.000 0.000 0.228 103 E C -0.480 175.973 176.600 -0.245 0.000 1.213 103 E CA 1.002 57.149 56.400 -0.421 0.000 0.712 103 E CB -0.904 28.481 29.700 -0.525 0.000 1.202 103 E HN 0.836 nan 8.360 nan 0.000 0.376 104 D N -1.523 118.763 120.400 -0.190 0.000 3.006 104 D HA -0.142 4.498 4.640 0.000 0.000 0.205 104 D C -0.707 175.503 176.300 -0.151 0.000 1.075 104 D CA 1.086 54.995 54.000 -0.151 0.000 1.000 104 D CB -0.873 39.846 40.800 -0.135 0.000 1.097 104 D HN 0.391 nan 8.370 nan 0.000 0.426 105 N N 1.370 119.979 118.700 -0.151 0.000 2.518 105 N HA 0.161 4.901 4.740 0.000 0.000 0.254 105 N C -0.281 175.159 175.510 -0.116 0.000 0.979 105 N CA -0.281 52.679 53.050 -0.150 0.000 0.930 105 N CB 1.361 39.754 38.487 -0.157 0.000 1.152 105 N HN 0.253 nan 8.380 nan 0.000 0.505 106 E N 1.631 121.714 120.200 -0.195 0.000 2.529 106 E HA -0.112 4.238 4.350 0.000 0.000 0.259 106 E C -0.023 176.546 176.600 -0.051 0.000 0.966 106 E CA 0.407 56.662 56.400 -0.243 0.000 0.937 106 E CB 0.307 29.747 29.700 -0.433 0.000 0.923 106 E HN 0.578 nan 8.360 nan 0.000 0.468 107 F N 2.848 122.802 119.950 0.005 0.000 2.834 107 F HA 0.399 4.926 4.527 0.000 0.000 0.332 107 F C -0.333 175.651 175.800 0.307 0.000 1.056 107 F CA -0.570 57.549 58.000 0.197 0.000 1.178 107 F CB 0.609 39.681 39.000 0.119 0.000 1.037 107 F HN 0.214 nan 8.300 nan 0.000 0.580 108 V N 1.576 121.267 119.914 -0.372 0.000 2.971 108 V HA 0.648 4.769 4.120 0.000 0.000 0.309 108 V C -1.432 174.607 176.094 -0.091 0.000 1.130 108 V CA -0.746 61.448 62.300 -0.177 0.000 0.964 108 V CB 2.441 34.099 31.823 -0.275 0.000 1.029 108 V HN 0.350 nan 8.190 nan 0.000 0.427 109 R N 3.873 124.386 120.500 0.022 0.000 2.522 109 R HA 0.701 5.041 4.340 0.000 0.000 0.283 109 R C -2.320 173.967 176.300 -0.021 0.000 1.074 109 R CA -0.408 55.712 56.100 0.033 0.000 0.925 109 R CB 2.231 32.624 30.300 0.154 0.000 1.205 109 R HN 0.538 nan 8.270 nan 0.000 0.436 110 V N 3.434 123.328 119.914 -0.033 0.000 2.350 110 V HA 0.525 4.645 4.120 0.000 0.000 0.285 110 V C 0.461 176.422 176.094 -0.221 0.000 1.014 110 V CA -0.668 61.553 62.300 -0.133 0.000 0.831 110 V CB 1.455 33.249 31.823 -0.047 0.000 1.000 110 V HN 0.872 nan 8.190 nan 0.000 0.433 111 G N 3.587 112.204 108.800 -0.306 0.000 2.356 111 G HA2 0.651 4.611 3.960 0.000 0.000 0.322 111 G HA3 0.651 4.611 3.960 0.000 0.000 0.322 111 G C -1.469 173.169 174.900 -0.436 0.000 1.125 111 G CA -0.274 44.659 45.100 -0.278 0.000 0.885 111 G HN 0.494 nan 8.290 nan 0.000 0.467 112 Y N -0.290 119.932 120.300 -0.130 0.000 2.545 112 Y HA 0.420 4.970 4.550 0.000 0.000 0.348 112 Y C -0.469 175.324 175.900 -0.179 0.000 1.002 112 Y CA -0.821 57.222 58.100 -0.096 0.000 1.039 112 Y CB 2.122 40.602 38.460 0.033 0.000 1.271 112 Y HN 0.537 nan 8.280 nan 0.000 0.467 113 Y N 1.152 121.567 120.300 0.191 0.000 2.304 113 Y HA 0.516 5.067 4.550 0.000 0.000 0.328 113 Y C -0.285 175.686 175.900 0.120 0.000 1.123 113 Y CA -0.622 57.546 58.100 0.112 0.000 1.218 113 Y CB 1.097 39.605 38.460 0.078 0.000 1.207 113 Y HN 0.188 nan 8.280 nan 0.000 0.495 114 V N 3.939 124.015 119.914 0.271 0.000 2.540 114 V HA 0.219 4.339 4.120 0.000 0.000 0.302 114 V C -0.377 175.823 176.094 0.177 0.000 1.035 114 V CA -1.348 61.070 62.300 0.197 0.000 0.873 114 V CB 1.598 33.527 31.823 0.177 0.000 0.992 114 V HN 0.726 nan 8.190 nan 0.000 0.428 115 N N 4.208 122.999 118.700 0.152 0.000 2.444 115 N HA 0.333 5.073 4.740 0.000 0.000 0.271 115 N C -0.997 174.608 175.510 0.159 0.000 1.069 115 N CA -0.077 53.050 53.050 0.130 0.000 0.965 115 N CB 0.911 39.458 38.487 0.100 0.000 1.092 115 N HN 0.707 nan 8.380 nan 0.000 0.476 116 N N 1.881 120.677 118.700 0.159 0.000 2.258 116 N HA 0.274 5.014 4.740 0.000 0.000 0.299 116 N C -1.085 174.519 175.510 0.156 0.000 1.047 116 N CA -0.392 52.775 53.050 0.196 0.000 0.814 116 N CB 2.801 41.434 38.487 0.243 0.000 1.413 116 N HN 0.612 nan 8.380 nan 0.000 0.478 117 E N 1.922 122.231 120.200 0.181 0.000 2.352 117 E HA 0.263 4.613 4.350 0.000 0.000 0.280 117 E C -1.560 175.147 176.600 0.178 0.000 0.930 117 E CA -0.550 55.936 56.400 0.144 0.000 0.765 117 E CB 2.578 32.345 29.700 0.112 0.000 1.219 117 E HN 0.447 nan 8.360 nan 0.000 0.434 118 M N 3.107 122.780 119.600 0.122 0.000 2.318 118 M HA 0.305 4.785 4.480 0.000 0.000 0.347 118 M C -0.566 175.813 176.300 0.132 0.000 1.175 118 M CA -0.324 55.052 55.300 0.126 0.000 1.075 118 M CB 1.083 33.719 32.600 0.059 0.000 1.614 118 M HN 0.448 nan 8.290 nan 0.000 0.456 119 E N 2.611 122.917 120.200 0.177 0.000 2.502 119 E HA 0.103 4.453 4.350 0.000 0.000 0.261 119 E C 0.353 176.991 176.600 0.064 0.000 0.974 119 E CA 0.079 56.552 56.400 0.120 0.000 0.936 119 E CB -0.010 29.784 29.700 0.156 0.000 0.926 119 E HN 0.845 nan 8.360 nan 0.000 0.459 120 G N 2.339 111.161 108.800 0.037 0.000 2.653 120 G HA2 0.218 4.178 3.960 0.000 0.000 0.265 120 G HA3 0.218 4.178 3.960 0.000 0.000 0.265 120 G C -0.036 174.878 174.900 0.023 0.000 1.237 120 G CA -0.797 44.317 45.100 0.023 0.000 0.946 120 G HN 0.392 nan 8.290 nan 0.000 0.522 121 L N 1.040 122.272 121.223 0.015 0.000 2.490 121 L HA 0.064 4.404 4.340 0.000 0.000 0.274 121 L C 0.804 177.682 176.870 0.013 0.000 1.201 121 L CA -0.721 54.127 54.840 0.014 0.000 0.869 121 L CB 0.181 42.245 42.059 0.009 0.000 1.123 121 L HN 0.735 nan 8.230 nan 0.000 0.484 122 N N 2.591 121.301 118.700 0.015 0.000 2.399 122 N HA -0.010 4.730 4.740 0.000 0.000 0.250 122 N C 0.631 176.145 175.510 0.007 0.000 1.272 122 N CA -0.502 52.555 53.050 0.012 0.000 0.928 122 N CB 0.552 39.049 38.487 0.017 0.000 1.158 122 N HN 0.496 nan 8.380 nan 0.000 0.463 123 L N -0.084 121.142 121.223 0.005 0.000 2.043 123 L HA -0.235 4.105 4.340 0.000 0.000 0.212 123 L C 2.448 179.320 176.870 0.003 0.000 1.075 123 L CA 1.971 56.812 54.840 0.003 0.000 0.752 123 L CB -1.049 41.011 42.059 0.001 0.000 0.891 123 L HN 0.873 nan 8.230 nan 0.000 0.432 124 Q N -0.757 119.046 119.800 0.004 0.000 2.135 124 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 124 Q C 1.982 177.984 176.000 0.004 0.000 0.981 124 Q CA 2.247 58.052 55.803 0.004 0.000 0.856 124 Q CB -0.068 28.672 28.738 0.005 0.000 0.902 124 Q HN 0.689 nan 8.270 nan 0.000 0.425 125 E N -0.484 119.719 120.200 0.005 0.000 2.230 125 E HA -0.003 4.347 4.350 0.000 0.000 0.192 125 E C 0.524 177.126 176.600 0.003 0.000 0.987 125 E CA 0.121 56.524 56.400 0.005 0.000 0.841 125 E CB 0.159 29.863 29.700 0.006 0.000 0.783 125 E HN 0.384 nan 8.360 nan 0.000 0.481 132 K N 2.340 122.739 120.400 -0.001 0.000 2.270 132 K HA 0.530 4.850 4.320 0.000 0.000 0.255 132 K C -1.044 175.555 176.600 -0.002 0.000 0.936 132 K CA -0.959 55.327 56.287 -0.001 0.000 0.809 132 K CB 2.032 34.531 32.500 -0.002 0.000 1.131 132 K HN 0.404 nan 8.250 nan 0.000 0.427 133 K N 1.304 121.702 120.400 -0.002 0.000 2.469 133 K HA 0.076 4.396 4.320 0.000 0.000 0.274 133 K C -0.199 176.399 176.600 -0.004 0.000 0.983 133 K CA -0.131 56.155 56.287 -0.003 0.000 0.974 133 K CB 0.458 32.956 32.500 -0.004 0.000 0.913 133 K HN 0.201 nan 8.250 nan 0.000 0.493 134 V N 3.170 123.081 119.914 -0.004 0.000 2.435 134 V HA 0.168 4.288 4.120 0.000 0.000 0.290 134 V C 0.317 176.406 176.094 -0.009 0.000 1.030 134 V CA -0.825 61.472 62.300 -0.005 0.000 0.881 134 V CB 1.363 33.185 31.823 -0.001 0.000 0.983 134 V HN 0.644 nan 8.190 nan 0.000 0.445 135 K N 2.451 122.843 120.400 -0.013 0.000 2.258 135 K HA 0.342 4.662 4.320 0.000 0.000 0.264 135 K C -0.057 176.527 176.600 -0.026 0.000 1.007 135 K CA -0.443 55.832 56.287 -0.020 0.000 0.941 135 K CB 1.224 33.711 32.500 -0.023 0.000 0.966 135 K HN 0.679 nan 8.250 nan 0.000 0.480 136 V N 1.357 121.249 119.914 -0.037 0.000 2.364 136 V HA 0.101 4.222 4.120 0.000 0.000 0.252 136 V C -0.189 175.862 176.094 -0.073 0.000 1.075 136 V CA -0.587 61.681 62.300 -0.053 0.000 1.033 136 V CB 0.488 32.270 31.823 -0.067 0.000 1.116 136 V HN 0.618 nan 8.190 nan 0.000 0.488 137 D N 3.963 124.327 120.400 -0.060 0.000 2.336 137 D HA 0.169 4.809 4.640 0.000 0.000 0.249 137 D C 0.744 176.981 176.300 -0.105 0.000 1.213 137 D CA -0.322 53.637 54.000 -0.069 0.000 0.870 137 D CB 1.480 42.256 40.800 -0.040 0.000 1.076 137 D HN 0.576 nan 8.370 nan 0.000 0.483 138 I N 3.271 123.749 120.570 -0.153 0.000 2.700 138 I HA -0.218 3.952 4.170 0.000 0.000 0.261 138 I C 2.051 178.072 176.117 -0.160 0.000 1.219 138 I CA 1.054 62.208 61.300 -0.244 0.000 1.463 138 I CB 0.025 37.837 38.000 -0.313 0.000 1.092 138 I HN 0.424 nan 8.210 nan 0.000 0.452 139 S N -1.080 114.553 115.700 -0.112 0.000 2.562 139 S HA 0.020 4.490 4.470 0.000 0.000 0.221 139 S C 1.521 176.043 174.600 -0.131 0.000 0.975 139 S CA 0.256 58.389 58.200 -0.112 0.000 0.918 139 S CB -0.289 62.865 63.200 -0.077 0.000 0.772 139 S HN 0.439 nan 8.310 nan 0.000 0.531 140 K N 0.853 121.199 120.400 -0.091 0.000 2.478 140 K HA 0.369 4.689 4.320 0.000 0.000 0.205 140 K C -0.915 175.698 176.600 0.021 0.000 1.033 140 K CA -0.112 56.167 56.287 -0.013 0.000 1.091 140 K CB 1.317 33.837 32.500 0.034 0.000 0.844 140 K HN 0.185 nan 8.250 nan 0.000 0.507 141 V N 0.919 120.786 119.914 -0.077 0.000 2.532 141 V HA 0.336 4.456 4.120 0.000 0.000 0.295 141 V C -0.960 175.112 176.094 -0.036 0.000 1.041 141 V CA -0.639 61.670 62.300 0.015 0.000 0.926 141 V CB 1.021 32.806 31.823 -0.064 0.000 0.992 141 V HN 0.183 nan 8.190 nan 0.000 0.457 142 W N 4.156 125.511 121.300 0.091 0.000 2.656 142 W HA 0.700 5.360 4.660 -0.000 0.000 0.327 142 W C 0.126 176.707 176.519 0.104 0.000 1.041 142 W CA -0.735 56.659 57.345 0.083 0.000 1.229 142 W CB 1.552 31.038 29.460 0.043 0.000 1.397 142 W HN 0.535 nan 8.180 nan 0.000 0.479 143 R N 1.123 121.810 120.500 0.312 0.000 2.598 143 R HA 0.860 5.200 4.340 0.000 0.000 0.279 143 R C -0.602 175.819 176.300 0.203 0.000 0.984 143 R CA -0.929 55.312 56.100 0.234 0.000 0.999 143 R CB 1.951 32.353 30.300 0.169 0.000 1.114 143 R HN 0.264 nan 8.270 nan 0.000 0.493 144 S N 2.684 118.477 115.700 0.155 0.000 2.776 144 S HA 0.389 4.859 4.470 0.000 0.000 0.284 144 S C -0.610 174.043 174.600 0.089 0.000 1.160 144 S CA -0.838 57.423 58.200 0.101 0.000 1.051 144 S CB 0.513 63.762 63.200 0.081 0.000 1.037 144 S HN 0.586 nan 8.310 nan 0.000 0.485 145 I N 4.853 125.451 120.570 0.046 0.000 2.395 145 I HA 0.274 4.444 4.170 0.000 0.000 0.289 145 I C -0.036 176.090 176.117 0.015 0.000 1.023 145 I CA -0.520 60.794 61.300 0.024 0.000 1.350 145 I CB 1.099 39.042 38.000 -0.094 0.000 1.409 145 I HN 0.521 nan 8.210 nan 0.000 0.507 146 L N 6.949 128.233 121.223 0.102 0.000 2.399 146 L HA 0.233 4.573 4.340 0.000 0.000 0.257 146 L C 1.524 178.507 176.870 0.188 0.000 1.236 146 L CA -0.215 54.704 54.840 0.130 0.000 1.144 146 L CB 0.221 42.387 42.059 0.179 0.000 1.379 146 L HN 0.794 nan 8.230 nan 0.000 0.414 147 A N 0.977 123.826 122.820 0.049 0.000 2.225 147 A HA -0.091 4.229 4.320 0.000 0.000 0.215 147 A C 1.758 179.471 177.584 0.215 0.000 1.164 147 A CA 1.013 53.087 52.037 0.061 0.000 0.710 147 A CB -0.148 18.767 19.000 -0.141 0.000 0.780 147 A HN 0.632 nan 8.150 nan 0.000 0.473 148 E N -0.217 120.079 120.200 0.160 0.000 2.472 148 E HA 0.059 4.409 4.350 0.000 0.000 0.196 148 E C -0.086 176.589 176.600 0.124 0.000 1.033 148 E CA 0.323 56.797 56.400 0.124 0.000 0.886 148 E CB 0.234 29.979 29.700 0.075 0.000 0.944 148 E HN 0.339 nan 8.360 nan 0.000 0.492 149 K N 1.800 122.295 120.400 0.159 0.000 3.163 149 K HA 0.272 4.593 4.320 0.000 0.000 0.186 149 K C -2.545 174.089 176.600 0.056 0.000 1.111 149 K CA -1.576 54.777 56.287 0.111 0.000 0.918 149 K CB 1.520 34.098 32.500 0.130 0.000 1.059 149 K HN 0.052 nan 8.250 nan 0.000 0.558 150 P HA 0.241 nan 4.420 nan 0.000 0.276 150 P C -0.427 176.738 177.300 -0.226 0.000 1.230 150 P CA -0.557 62.343 63.100 -0.333 0.000 0.776 150 P CB 0.836 32.335 31.700 -0.335 0.000 0.888 151 R N 1.884 122.213 120.500 -0.284 0.000 2.229 151 R HA 0.477 4.817 4.340 0.000 0.000 0.328 151 R C -0.555 175.637 176.300 -0.180 0.000 1.009 151 R CA -0.680 55.310 56.100 -0.183 0.000 0.864 151 R CB 0.669 30.866 30.300 -0.172 0.000 1.085 151 R HN 0.245 nan 8.270 nan 0.000 0.453 152 V N 2.997 122.836 119.914 -0.124 0.000 2.417 152 V HA 0.523 4.643 4.120 0.000 0.000 0.291 152 V C -0.171 175.855 176.094 -0.115 0.000 1.024 152 V CA -0.483 61.756 62.300 -0.101 0.000 0.861 152 V CB 2.134 33.922 31.823 -0.058 0.000 0.985 152 V HN 0.723 nan 8.190 nan 0.000 0.436 153 T N 5.697 120.165 114.554 -0.142 0.000 2.881 153 T HA 0.559 4.909 4.350 0.000 0.000 0.290 153 T C -0.447 174.006 174.700 -0.412 0.000 1.000 153 T CA -0.626 61.308 62.100 -0.277 0.000 0.978 153 T CB 1.296 69.996 68.868 -0.280 0.000 0.997 153 T HN 0.571 nan 8.240 nan 0.000 0.443 154 R N 1.889 122.100 120.500 -0.483 0.000 2.637 154 R HA 0.677 5.017 4.340 0.000 0.000 0.291 154 R C -1.289 174.681 176.300 -0.549 0.000 0.963 154 R CA -0.671 55.234 56.100 -0.325 0.000 0.901 154 R CB 1.499 31.750 30.300 -0.081 0.000 1.160 154 R HN 0.450 nan 8.270 nan 0.000 0.457 155 F N 0.627 120.631 119.950 0.089 0.000 2.520 155 F HA 0.336 4.863 4.527 0.000 0.000 0.322 155 F C 0.171 176.035 175.800 0.106 0.000 1.103 155 F CA -1.104 56.937 58.000 0.067 0.000 0.926 155 F CB 1.596 40.611 39.000 0.026 0.000 1.154 155 F HN 0.328 nan 8.300 nan 0.000 0.453 156 N N 3.310 122.142 118.700 0.220 0.000 2.442 156 N HA 0.500 5.240 4.740 0.000 0.000 0.265 156 N C -0.705 174.859 175.510 0.090 0.000 1.138 156 N CA -0.102 53.042 53.050 0.158 0.000 0.956 156 N CB 0.515 39.066 38.487 0.108 0.000 1.067 156 N HN 0.587 nan 8.380 nan 0.000 0.474 157 I N -1.408 119.151 120.570 -0.017 0.000 3.294 157 I HA 0.579 4.749 4.170 0.000 0.000 0.311 157 I C -0.409 175.531 176.117 -0.295 0.000 1.111 157 I CA -1.271 59.906 61.300 -0.205 0.000 0.976 157 I CB 1.671 39.447 38.000 -0.373 0.000 1.260 157 I HN 0.190 nan 8.210 nan 0.000 0.474 158 Q N 0.452 120.080 119.800 -0.288 0.000 2.222 158 Q HA 0.388 4.728 4.340 0.000 0.000 0.252 158 Q C -1.220 174.612 176.000 -0.279 0.000 0.926 158 Q CA 0.003 55.703 55.803 -0.173 0.000 0.899 158 Q CB 1.493 30.196 28.738 -0.059 0.000 1.250 158 Q HN 0.750 nan 8.270 nan 0.000 0.441 159 W N 0.792 122.098 121.300 0.011 0.000 2.714 159 W HA 0.246 4.906 4.660 0.000 0.000 0.353 159 W C -0.246 176.298 176.519 0.042 0.000 0.999 159 W CA -0.463 56.873 57.345 -0.016 0.000 1.629 159 W CB 0.894 30.256 29.460 -0.162 0.000 1.106 159 W HN 0.556 nan 8.180 nan 0.000 0.545 160 D N 0.000 120.526 120.400 0.211 0.000 6.856 160 D HA 0.000 4.640 4.640 0.000 0.000 0.175 160 D CA 0.000 54.084 54.000 0.140 0.000 0.868 160 D CB 0.000 40.850 40.800 0.083 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683