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 1ty9_1_A DATA FIRST_RESID 21 DATA SEQUENCE GTLDAPFPEY QTLPADPMSV LHNWLERARR VGIREPRALA LATADSQGRP DATA SEQUENCE STRIVVISEI SDAGVVFSTH AGSQKGRELL HNPWASGVLY WRETSQQIIL DATA SEQUENCE NGQAVRLPNA KADDAWLKRP YATHPMSSVS RQSEELQDVQ AMRNAARQLA DATA SEQUENCE ELQGPLPRPE GYCVFELRLE SLEFWGNGQE RLHERLRYDR SDTGWNVRRL DATA SEQUENCE QP 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.921 174.900 0.036 0.000 0.946 21 G CA 0.000 45.138 45.100 0.063 0.000 0.502 22 T N 0.272 114.840 114.554 0.022 0.000 2.954 22 T HA 0.443 4.793 4.350 -0.000 0.000 0.252 22 T C 0.705 175.401 174.700 -0.006 0.000 0.983 22 T CA 0.339 62.444 62.100 0.008 0.000 0.941 22 T CB 0.048 68.919 68.868 0.006 0.000 1.141 22 T HN 0.126 nan 8.240 nan 0.000 0.500 23 L N 1.663 122.879 121.223 -0.011 0.000 2.322 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 23 L C -0.449 176.407 176.870 -0.023 0.000 1.012 23 L CA -1.313 53.511 54.840 -0.027 0.000 0.815 23 L CB 1.210 43.240 42.059 -0.049 0.000 1.295 23 L HN 0.012 nan 8.230 nan 0.000 0.438 24 D N 1.570 121.951 120.400 -0.032 0.000 2.488 24 D HA 0.258 4.898 4.640 -0.000 0.000 0.238 24 D C -0.081 176.188 176.300 -0.050 0.000 1.138 24 D CA 0.408 54.389 54.000 -0.032 0.000 0.873 24 D CB 1.366 42.147 40.800 -0.033 0.000 1.183 24 D HN 0.588 nan 8.370 nan 0.000 0.458 25 A N 3.372 126.165 122.820 -0.044 0.000 3.216 25 A HA 0.338 4.658 4.320 -0.000 0.000 0.321 25 A C -2.378 175.164 177.584 -0.070 0.000 1.042 25 A CA -1.059 50.929 52.037 -0.081 0.000 0.838 25 A CB 0.410 19.386 19.000 -0.039 0.000 1.136 25 A HN 0.290 nan 8.150 nan 0.000 0.483 26 P HA 0.331 nan 4.420 nan 0.000 0.276 26 P C -1.100 176.236 177.300 0.059 0.000 1.230 26 P CA -0.118 62.983 63.100 0.002 0.000 0.776 26 P CB 0.872 32.565 31.700 -0.011 0.000 0.888 27 F N 6.115 126.063 119.950 -0.003 0.000 2.593 27 F HA 0.282 4.809 4.527 -0.000 0.000 0.336 27 F C -1.882 174.011 175.800 0.155 0.000 1.491 27 F CA -3.085 54.983 58.000 0.113 0.000 1.114 27 F CB 0.738 39.809 39.000 0.120 0.000 1.468 27 F HN 0.152 nan 8.300 nan 0.000 0.579 28 P HA -0.136 nan 4.420 nan 0.000 0.221 28 P C 0.868 178.270 177.300 0.170 0.000 1.150 28 P CA 1.165 64.374 63.100 0.183 0.000 0.800 28 P CB 0.434 32.216 31.700 0.136 0.000 0.787 29 E N -0.563 119.823 120.200 0.309 0.000 2.171 29 E HA -0.232 4.117 4.350 -0.000 0.000 0.197 29 E C 1.984 178.622 176.600 0.063 0.000 0.997 29 E CA 1.128 57.673 56.400 0.242 0.000 0.810 29 E CB -1.240 28.686 29.700 0.378 0.000 0.738 29 E HN 0.333 nan 8.360 nan 0.000 0.467 30 Y N 1.123 121.198 120.300 -0.374 0.000 2.274 30 Y HA -0.255 4.295 4.550 -0.001 0.000 0.290 30 Y C 1.910 177.640 175.900 -0.283 0.000 1.145 30 Y CA 1.649 59.386 58.100 -0.605 0.000 1.203 30 Y CB 0.052 37.829 38.460 -1.138 0.000 0.984 30 Y HN -0.006 nan 8.280 nan 0.000 0.533 31 Q N -1.122 118.596 119.800 -0.136 0.000 2.062 31 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 31 Q C 2.353 178.284 176.000 -0.116 0.000 0.967 31 Q CA 2.260 57.983 55.803 -0.134 0.000 0.832 31 Q CB -0.326 28.389 28.738 -0.038 0.000 0.899 31 Q HN 0.548 nan 8.270 nan 0.000 0.442 32 T N -2.304 112.217 114.554 -0.055 0.000 3.065 32 T HA 0.176 4.525 4.350 -0.000 0.000 0.252 32 T C 0.463 175.148 174.700 -0.025 0.000 1.099 32 T CA -0.245 61.840 62.100 -0.024 0.000 1.063 32 T CB -0.152 68.726 68.868 0.018 0.000 0.948 32 T HN 0.237 nan 8.240 nan 0.000 0.506 33 L N 0.724 121.920 121.223 -0.045 0.000 3.826 33 L HA -0.084 4.256 4.340 -0.000 0.000 0.566 33 L C -2.336 174.565 176.870 0.051 0.000 1.217 33 L CA -0.798 54.021 54.840 -0.035 0.000 0.823 33 L CB -1.761 40.242 42.059 -0.092 0.000 1.381 33 L HN 0.281 nan 8.230 nan 0.000 0.825 34 P HA 0.041 nan 4.420 nan 0.000 0.266 34 P C 0.908 178.313 177.300 0.175 0.000 1.193 34 P CA 0.755 63.919 63.100 0.108 0.000 0.770 34 P CB 0.926 32.671 31.700 0.075 0.000 0.836 35 A N 1.866 124.761 122.820 0.125 0.000 2.015 35 A HA -0.086 4.233 4.320 -0.000 0.000 0.219 35 A C 0.879 178.540 177.584 0.130 0.000 1.163 35 A CA 1.354 53.491 52.037 0.167 0.000 0.646 35 A CB -0.548 18.526 19.000 0.124 0.000 0.806 35 A HN 0.568 nan 8.150 nan 0.000 0.448 36 D N -1.378 119.001 120.400 -0.034 0.000 2.453 36 D HA 0.315 4.955 4.640 -0.000 0.000 0.238 36 D C -1.935 174.052 176.300 -0.521 0.000 1.088 36 D CA -2.315 51.549 54.000 -0.226 0.000 0.854 36 D CB 1.597 42.345 40.800 -0.086 0.000 1.076 36 D HN -0.006 nan 8.370 nan 0.000 0.533 37 P HA -0.117 nan 4.420 nan 0.000 0.223 37 P C 1.474 178.425 177.300 -0.582 0.000 1.151 37 P CA 0.516 62.905 63.100 -1.185 0.000 0.787 37 P CB 0.225 30.871 31.700 -1.757 0.000 0.788 38 M N -0.214 119.102 119.600 -0.474 0.000 2.296 38 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 38 M C 2.283 178.528 176.300 -0.092 0.000 1.064 38 M CA 1.285 56.468 55.300 -0.195 0.000 1.109 38 M CB -1.867 30.672 32.600 -0.102 0.000 1.396 38 M HN 0.017 nan 8.290 nan 0.000 0.430 39 S N 0.124 115.741 115.700 -0.138 0.000 2.377 39 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 39 S C 1.981 176.566 174.600 -0.026 0.000 1.030 39 S CA 0.794 58.957 58.200 -0.062 0.000 0.970 39 S CB -0.069 63.087 63.200 -0.072 0.000 0.830 39 S HN 0.221 nan 8.310 nan 0.000 0.473 40 V N 2.690 122.494 119.914 -0.182 0.000 2.287 40 V HA -0.146 3.973 4.120 -0.000 0.000 0.248 40 V C 2.470 178.445 176.094 -0.198 0.000 1.053 40 V CA 1.953 64.072 62.300 -0.302 0.000 1.027 40 V CB -0.819 30.522 31.823 -0.804 0.000 0.646 40 V HN 0.527 nan 8.190 nan 0.000 0.447 41 L N -0.142 121.043 121.223 -0.064 0.000 1.990 41 L HA -0.302 4.037 4.340 -0.000 0.000 0.213 41 L C 2.655 179.659 176.870 0.223 0.000 1.072 41 L CA 2.796 57.740 54.840 0.173 0.000 0.755 41 L CB -0.619 41.526 42.059 0.144 0.000 0.889 41 L HN 0.588 nan 8.230 nan 0.000 0.432 42 H N -0.060 119.063 119.070 0.089 0.000 2.319 42 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 42 H C 2.043 177.462 175.328 0.151 0.000 1.092 42 H CA 2.241 58.353 56.048 0.108 0.000 1.302 42 H CB 0.073 29.871 29.762 0.060 0.000 1.373 42 H HN 0.358 nan 8.280 nan 0.000 0.497 43 N N 0.077 118.938 118.700 0.268 0.000 2.069 43 N HA -0.179 4.560 4.740 -0.000 0.000 0.191 43 N C 1.549 177.227 175.510 0.280 0.000 1.031 43 N CA 1.440 54.632 53.050 0.235 0.000 0.852 43 N CB -0.709 37.940 38.487 0.271 0.000 1.018 43 N HN 0.499 nan 8.380 nan 0.000 0.423 44 W N 1.679 123.030 121.300 0.085 0.000 2.338 44 W HA 0.058 4.718 4.660 -0.001 0.000 0.304 44 W C 2.281 178.951 176.519 0.251 0.000 1.212 44 W CA 0.343 57.814 57.345 0.211 0.000 1.264 44 W CB -0.954 28.684 29.460 0.298 0.000 1.142 44 W HN 0.038 nan 8.180 nan 0.000 0.512 45 L N -0.349 121.130 121.223 0.427 0.000 2.141 45 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 45 L C 2.546 179.405 176.870 -0.019 0.000 1.094 45 L CA 1.094 56.063 54.840 0.215 0.000 0.763 45 L CB -0.643 41.517 42.059 0.169 0.000 0.908 45 L HN -0.105 nan 8.230 nan 0.000 0.437 46 E N 0.060 120.207 120.200 -0.088 0.000 2.028 46 E HA -0.222 4.127 4.350 -0.000 0.000 0.191 46 E C 2.192 178.733 176.600 -0.099 0.000 0.988 46 E CA 0.941 57.258 56.400 -0.138 0.000 0.799 46 E CB -0.147 29.431 29.700 -0.204 0.000 0.755 46 E HN 0.342 nan 8.360 nan 0.000 0.447 47 R N 0.642 121.104 120.500 -0.064 0.000 2.096 47 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 47 R C 2.235 178.424 176.300 -0.185 0.000 1.139 47 R CA 1.682 57.722 56.100 -0.100 0.000 0.952 47 R CB -0.250 29.992 30.300 -0.096 0.000 0.854 47 R HN 0.130 nan 8.270 nan 0.000 0.436 48 A N 1.193 123.847 122.820 -0.276 0.000 1.883 48 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 48 A C 2.222 179.583 177.584 -0.373 0.000 1.186 48 A CA 1.757 53.470 52.037 -0.539 0.000 0.624 48 A CB -0.693 17.620 19.000 -1.144 0.000 0.822 48 A HN 0.496 nan 8.150 nan 0.000 0.444 49 R N 0.151 120.497 120.500 -0.257 0.000 2.092 49 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 49 R C 2.376 178.588 176.300 -0.146 0.000 1.119 49 R CA 1.796 57.787 56.100 -0.182 0.000 0.970 49 R CB -0.258 29.965 30.300 -0.127 0.000 0.864 49 R HN 0.646 nan 8.270 nan 0.000 0.440 50 R N 0.307 120.728 120.500 -0.131 0.000 2.119 50 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 50 R C 1.953 178.190 176.300 -0.105 0.000 1.088 50 R CA 1.323 57.364 56.100 -0.098 0.000 0.984 50 R CB -0.479 29.777 30.300 -0.074 0.000 0.884 50 R HN 0.244 nan 8.270 nan 0.000 0.447 51 V N -2.259 117.576 119.914 -0.133 0.000 3.306 51 V HA 0.401 4.521 4.120 -0.000 0.000 0.264 51 V C 1.170 177.182 176.094 -0.136 0.000 1.149 51 V CA 0.505 62.730 62.300 -0.125 0.000 1.143 51 V CB -0.299 31.446 31.823 -0.130 0.000 0.767 51 V HN 0.547 nan 8.190 nan 0.000 0.476 52 G N 0.904 109.606 108.800 -0.163 0.000 2.165 52 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 52 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 52 G C -0.181 174.609 174.900 -0.184 0.000 1.035 52 G CA -0.037 44.972 45.100 -0.152 0.000 0.744 52 G HN 0.451 nan 8.290 nan 0.000 0.501 53 I N 0.190 120.599 120.570 -0.269 0.000 2.880 53 I HA 0.012 4.182 4.170 -0.000 0.000 0.296 53 I C 1.363 177.318 176.117 -0.269 0.000 1.220 53 I CA 0.412 61.513 61.300 -0.331 0.000 1.435 53 I CB 0.322 37.949 38.000 -0.621 0.000 1.339 53 I HN 0.333 nan 8.210 nan 0.000 0.583 54 R N 5.961 126.340 120.500 -0.202 0.000 2.267 54 R HA 0.098 4.438 4.340 -0.000 0.000 0.319 54 R C -0.063 176.164 176.300 -0.123 0.000 1.067 54 R CA -0.261 55.757 56.100 -0.136 0.000 0.936 54 R CB 0.235 30.480 30.300 -0.092 0.000 1.006 54 R HN 0.601 nan 8.270 nan 0.000 0.452 55 E N 3.783 123.925 120.200 -0.096 0.000 2.202 55 E HA -0.180 4.170 4.350 -0.000 0.000 0.169 55 E C -1.724 174.855 176.600 -0.035 0.000 1.536 55 E CA -0.063 56.307 56.400 -0.050 0.000 0.664 55 E CB -0.185 29.509 29.700 -0.010 0.000 1.064 55 E HN 0.642 nan 8.360 nan 0.000 0.327 56 P HA -0.150 nan 4.420 nan 0.000 0.223 56 P C 0.691 178.166 177.300 0.292 0.000 1.151 56 P CA 1.023 64.050 63.100 -0.122 0.000 0.787 56 P CB 0.246 31.596 31.700 -0.584 0.000 0.788 57 R N -0.195 120.392 120.500 0.146 0.000 2.334 57 R HA 0.327 4.667 4.340 -0.000 0.000 0.220 57 R C 0.663 177.039 176.300 0.127 0.000 0.917 57 R CA -0.213 55.985 56.100 0.164 0.000 1.073 57 R CB 0.122 30.488 30.300 0.110 0.000 1.056 57 R HN 0.039 nan 8.270 nan 0.000 0.506 58 A N 1.817 124.710 122.820 0.122 0.000 2.545 58 A HA 0.134 4.454 4.320 -0.000 0.000 0.297 58 A C -0.381 177.244 177.584 0.068 0.000 1.340 58 A CA -0.207 51.878 52.037 0.079 0.000 1.016 58 A CB -0.205 18.837 19.000 0.070 0.000 1.122 58 A HN 0.188 nan 8.150 nan 0.000 0.537 59 L N 3.470 124.706 121.223 0.021 0.000 2.264 59 L HA 0.613 4.952 4.340 -0.000 0.000 0.289 59 L C 0.542 177.375 176.870 -0.063 0.000 1.044 59 L CA -0.034 54.793 54.840 -0.022 0.000 0.807 59 L CB 1.258 43.282 42.059 -0.059 0.000 1.192 59 L HN 0.635 nan 8.230 nan 0.000 0.425 60 A N 6.021 128.810 122.820 -0.052 0.000 2.457 60 A HA 0.417 4.737 4.320 -0.000 0.000 0.298 60 A C -0.604 176.920 177.584 -0.101 0.000 1.288 60 A CA -0.288 51.709 52.037 -0.067 0.000 0.956 60 A CB -0.477 18.494 19.000 -0.049 0.000 1.135 60 A HN 0.715 nan 8.150 nan 0.000 0.535 61 L N 3.577 124.717 121.223 -0.139 0.000 2.272 61 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 61 L C 0.210 177.003 176.870 -0.127 0.000 1.032 61 L CA 0.020 54.751 54.840 -0.180 0.000 0.810 61 L CB 1.278 43.132 42.059 -0.341 0.000 1.205 61 L HN 0.650 nan 8.230 nan 0.000 0.422 62 A N 3.526 126.291 122.820 -0.092 0.000 2.292 62 A HA 0.807 5.126 4.320 -0.000 0.000 0.319 62 A C -0.045 177.515 177.584 -0.040 0.000 1.206 62 A CA 0.106 52.110 52.037 -0.056 0.000 0.835 62 A CB 0.679 19.657 19.000 -0.037 0.000 1.164 62 A HN 0.811 nan 8.150 nan 0.000 0.505 63 T N -1.333 113.205 114.554 -0.028 0.000 2.831 63 T HA 0.904 5.253 4.350 -0.000 0.000 0.287 63 T C -0.320 174.387 174.700 0.012 0.000 1.070 63 T CA -0.214 61.882 62.100 -0.007 0.000 1.010 63 T CB 1.727 70.579 68.868 -0.027 0.000 1.264 63 T HN 1.970 nan 8.240 nan 0.000 0.532 64 A N 0.759 123.598 122.820 0.032 0.000 2.539 64 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 64 A C -0.844 176.763 177.584 0.039 0.000 1.073 64 A CA -0.820 51.235 52.037 0.030 0.000 0.700 64 A CB 1.335 20.354 19.000 0.032 0.000 1.296 64 A HN 1.038 nan 8.150 nan 0.000 0.405 65 D N 0.047 120.463 120.400 0.026 0.000 2.478 65 D HA 0.323 4.963 4.640 -0.000 0.000 0.274 65 D C 1.334 177.647 176.300 0.022 0.000 1.234 65 D CA 0.313 54.327 54.000 0.024 0.000 1.069 65 D CB 0.075 40.880 40.800 0.008 0.000 1.113 65 D HN 0.487 nan 8.370 nan 0.000 0.571 66 S N -1.600 114.101 115.700 0.001 0.000 2.474 66 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 66 S C 1.340 175.938 174.600 -0.002 0.000 0.997 66 S CA 0.598 58.796 58.200 -0.003 0.000 0.949 66 S CB -0.646 62.527 63.200 -0.045 0.000 0.766 66 S HN 0.560 nan 8.310 nan 0.000 0.517 67 Q N 0.731 120.529 119.800 -0.004 0.000 2.425 67 Q HA 0.288 4.628 4.340 -0.000 0.000 0.204 67 Q C 1.256 177.255 176.000 -0.001 0.000 0.933 67 Q CA 0.276 56.077 55.803 -0.004 0.000 0.939 67 Q CB -0.103 28.630 28.738 -0.007 0.000 1.044 67 Q HN 0.757 nan 8.270 nan 0.000 0.513 68 G N 2.111 110.914 108.800 0.004 0.000 2.137 68 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.237 68 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.237 68 G C -0.272 174.628 174.900 -0.001 0.000 1.002 68 G CA -0.283 44.819 45.100 0.003 0.000 0.702 68 G HN 0.223 nan 8.290 nan 0.000 0.515 69 R N 0.767 121.267 120.500 0.000 0.000 2.248 69 R HA 0.401 4.741 4.340 -0.000 0.000 0.328 69 R C -2.414 173.886 176.300 -0.000 0.000 1.067 69 R CA -1.611 54.487 56.100 -0.003 0.000 0.924 69 R CB 0.759 31.057 30.300 -0.004 0.000 1.013 69 R HN 0.147 nan 8.270 nan 0.000 0.454 70 P HA 0.013 nan 4.420 nan 0.000 0.272 70 P C -0.698 176.597 177.300 -0.008 0.000 1.223 70 P CA -0.161 62.936 63.100 -0.005 0.000 0.784 70 P CB 1.050 32.743 31.700 -0.012 0.000 0.923 71 S N -0.417 115.277 115.700 -0.010 0.000 2.569 71 S HA 0.864 5.334 4.470 -0.000 0.000 0.280 71 S C -0.724 173.861 174.600 -0.024 0.000 1.111 71 S CA -0.559 57.633 58.200 -0.013 0.000 0.887 71 S CB 1.489 64.686 63.200 -0.005 0.000 1.095 71 S HN 0.522 nan 8.310 nan 0.000 0.476 72 T N -0.937 113.601 114.554 -0.027 0.000 2.883 72 T HA 0.948 5.298 4.350 -0.000 0.000 0.296 72 T C -1.036 173.643 174.700 -0.035 0.000 1.117 72 T CA -0.966 61.110 62.100 -0.040 0.000 1.006 72 T CB 1.898 70.742 68.868 -0.040 0.000 1.191 72 T HN 1.283 nan 8.240 nan 0.000 0.508 73 R N 0.120 120.591 120.500 -0.048 0.000 2.828 73 R HA 0.353 4.693 4.340 -0.000 0.000 0.280 73 R C -2.058 174.210 176.300 -0.054 0.000 1.020 73 R CA -0.867 55.212 56.100 -0.036 0.000 0.855 73 R CB 0.034 30.322 30.300 -0.020 0.000 1.278 73 R HN 0.607 nan 8.270 nan 0.000 0.495 74 I N 2.063 122.614 120.570 -0.031 0.000 2.472 74 I HA 0.414 4.583 4.170 -0.000 0.000 0.290 74 I C 0.923 177.013 176.117 -0.045 0.000 1.016 74 I CA -0.560 60.719 61.300 -0.035 0.000 1.348 74 I CB 1.104 39.103 38.000 -0.002 0.000 1.417 74 I HN 0.553 nan 8.210 nan 0.000 0.521 75 V N 4.567 124.428 119.914 -0.087 0.000 3.102 75 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 75 V C -0.543 175.540 176.094 -0.018 0.000 1.135 75 V CA -0.816 61.443 62.300 -0.068 0.000 1.022 75 V CB 2.033 33.717 31.823 -0.233 0.000 1.056 75 V HN 0.314 nan 8.190 nan 0.000 0.436 76 V N 3.268 123.220 119.914 0.064 0.000 2.407 76 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 76 V C 0.317 176.496 176.094 0.142 0.000 1.037 76 V CA -0.378 61.977 62.300 0.093 0.000 0.900 76 V CB 1.218 33.101 31.823 0.101 0.000 0.983 76 V HN 0.755 nan 8.190 nan 0.000 0.459 77 I N 4.588 125.234 120.570 0.128 0.000 2.517 77 I HA 0.035 4.204 4.170 -0.000 0.000 0.285 77 I C 1.480 177.686 176.117 0.148 0.000 1.106 77 I CA 0.427 61.825 61.300 0.165 0.000 1.402 77 I CB 1.283 39.368 38.000 0.142 0.000 1.399 77 I HN 0.871 nan 8.210 nan 0.000 0.535 78 S N 4.466 120.262 115.700 0.160 0.000 2.483 78 S HA 0.200 4.669 4.470 -0.000 0.000 0.221 78 S C 0.358 175.020 174.600 0.103 0.000 1.030 78 S CA -0.230 58.045 58.200 0.124 0.000 0.925 78 S CB 0.157 63.435 63.200 0.131 0.000 0.795 78 S HN 0.705 nan 8.310 nan 0.000 0.511 79 E N 0.557 120.823 120.200 0.109 0.000 2.390 79 E HA 0.479 4.829 4.350 -0.000 0.000 0.277 79 E C -1.445 175.217 176.600 0.104 0.000 0.939 79 E CA -1.001 55.456 56.400 0.095 0.000 0.769 79 E CB 1.278 31.025 29.700 0.078 0.000 1.251 79 E HN 0.020 nan 8.360 nan 0.000 0.450 80 I N 2.094 122.726 120.570 0.104 0.000 2.396 80 I HA 0.222 4.391 4.170 -0.000 0.000 0.292 80 I C 0.611 176.781 176.117 0.088 0.000 0.999 80 I CA -0.160 61.203 61.300 0.106 0.000 1.310 80 I CB 0.749 38.827 38.000 0.130 0.000 1.404 80 I HN 0.616 nan 8.210 nan 0.000 0.496 81 S N 2.918 118.664 115.700 0.078 0.000 2.726 81 S HA 0.331 4.801 4.470 -0.000 0.000 0.308 81 S C 0.625 175.262 174.600 0.062 0.000 1.115 81 S CA -0.622 57.615 58.200 0.062 0.000 0.965 81 S CB 2.074 65.305 63.200 0.052 0.000 1.145 81 S HN 0.606 nan 8.310 nan 0.000 0.532 82 D N 0.960 121.392 120.400 0.053 0.000 2.123 82 D HA -0.105 4.534 4.640 -0.000 0.000 0.196 82 D C 1.783 178.133 176.300 0.084 0.000 0.992 82 D CA 2.040 56.075 54.000 0.059 0.000 0.833 82 D CB -0.424 40.404 40.800 0.048 0.000 0.954 82 D HN 0.679 nan 8.370 nan 0.000 0.455 83 A N -1.522 121.345 122.820 0.078 0.000 2.132 83 A HA 0.576 4.895 4.320 -0.000 0.000 0.213 83 A C 1.350 179.002 177.584 0.114 0.000 1.154 83 A CA 1.209 53.306 52.037 0.100 0.000 0.753 83 A CB 0.213 19.250 19.000 0.062 0.000 0.826 83 A HN 0.474 nan 8.150 nan 0.000 0.469 84 G N -1.555 107.300 108.800 0.091 0.000 2.609 84 G HA2 0.437 4.397 3.960 -0.000 0.000 0.082 84 G HA3 0.437 4.397 3.960 -0.000 0.000 0.082 84 G C -0.661 174.292 174.900 0.087 0.000 1.075 84 G CA 0.439 45.592 45.100 0.089 0.000 1.172 84 G HN 1.292 nan 8.290 nan 0.000 0.532 85 V N -1.936 118.040 119.914 0.102 0.000 3.102 85 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 85 V C -0.851 175.335 176.094 0.154 0.000 1.135 85 V CA -1.034 61.342 62.300 0.127 0.000 1.022 85 V CB 1.665 33.568 31.823 0.133 0.000 1.056 85 V HN 1.022 nan 8.190 nan 0.000 0.436 86 V N 3.424 123.437 119.914 0.166 0.000 2.638 86 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 86 V C -0.571 175.653 176.094 0.217 0.000 1.052 86 V CA -0.266 62.103 62.300 0.114 0.000 0.885 86 V CB 1.424 33.281 31.823 0.056 0.000 0.999 86 V HN 1.144 nan 8.190 nan 0.000 0.424 87 F N 1.493 121.499 119.950 0.093 0.000 2.650 87 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 87 F C -0.319 175.531 175.800 0.083 0.000 1.091 87 F CA -0.951 57.104 58.000 0.091 0.000 0.962 87 F CB 1.745 40.796 39.000 0.085 0.000 1.363 87 F HN 0.275 nan 8.300 nan 0.000 0.482 88 S N 0.165 115.981 115.700 0.194 0.000 2.568 88 S HA 0.822 5.292 4.470 -0.000 0.000 0.302 88 S C -0.682 173.983 174.600 0.110 0.000 1.082 88 S CA -0.388 57.784 58.200 -0.046 0.000 1.009 88 S CB 1.993 65.188 63.200 -0.009 0.000 1.069 88 S HN 1.020 nan 8.310 nan 0.000 0.500 89 T N 0.417 114.897 114.554 -0.123 0.000 2.649 89 T HA 0.343 4.692 4.350 -0.000 0.000 0.305 89 T C -2.068 172.514 174.700 -0.196 0.000 1.409 89 T CA -0.573 61.576 62.100 0.082 0.000 1.021 89 T CB 0.496 69.581 68.868 0.362 0.000 1.726 89 T HN 0.640 nan 8.240 nan 0.000 0.475 90 H N 0.565 119.706 119.070 0.118 0.000 2.457 90 H HA 0.574 5.130 4.556 -0.000 0.000 0.335 90 H C 1.058 176.447 175.328 0.102 0.000 1.115 90 H CA 0.008 56.109 56.048 0.087 0.000 1.219 90 H CB 1.892 31.727 29.762 0.122 0.000 1.471 90 H HN 0.766 nan 8.280 nan 0.000 0.491 91 A N 2.862 125.752 122.820 0.116 0.000 1.978 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 91 A C 2.203 179.874 177.584 0.145 0.000 1.170 91 A CA 1.795 53.903 52.037 0.118 0.000 0.636 91 A CB -0.630 18.378 19.000 0.013 0.000 0.810 91 A HN 0.800 nan 8.150 nan 0.000 0.448 92 G N -0.301 108.584 108.800 0.142 0.000 3.042 92 G HA2 0.282 4.242 3.960 -0.000 0.000 0.212 92 G HA3 0.282 4.242 3.960 -0.000 0.000 0.212 92 G C 0.844 175.813 174.900 0.114 0.000 1.166 92 G CA 0.689 45.856 45.100 0.112 0.000 0.767 92 G HN 0.713 nan 8.290 nan 0.000 0.546 93 S N -0.721 115.068 115.700 0.149 0.000 2.598 93 S HA 0.051 4.521 4.470 -0.000 0.000 0.256 93 S C 1.395 176.057 174.600 0.103 0.000 1.350 93 S CA 0.254 58.529 58.200 0.125 0.000 0.984 93 S CB 1.098 64.394 63.200 0.160 0.000 0.930 93 S HN 0.316 nan 8.310 nan 0.000 0.577 94 Q N 1.243 121.089 119.800 0.077 0.000 2.096 94 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 94 Q C 2.125 178.163 176.000 0.063 0.000 0.982 94 Q CA 1.952 57.791 55.803 0.061 0.000 0.850 94 Q CB -0.291 28.472 28.738 0.041 0.000 0.901 94 Q HN 0.881 nan 8.270 nan 0.000 0.422 95 K N -1.354 119.084 120.400 0.064 0.000 2.155 95 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 95 K C 1.901 178.521 176.600 0.033 0.000 1.052 95 K CA 1.332 57.636 56.287 0.028 0.000 0.948 95 K CB -0.312 32.194 32.500 0.011 0.000 0.728 95 K HN 0.230 nan 8.250 nan 0.000 0.448 96 G N 1.589 110.461 108.800 0.120 0.000 2.394 96 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 96 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 96 G C 1.519 176.521 174.900 0.169 0.000 1.165 96 G CA 0.282 45.504 45.100 0.204 0.000 0.784 96 G HN 0.235 nan 8.290 nan 0.000 0.535 97 R N 0.480 121.065 120.500 0.142 0.000 2.083 97 R HA -0.030 4.309 4.340 -0.000 0.000 0.237 97 R C 2.563 178.974 176.300 0.184 0.000 1.137 97 R CA 1.617 57.813 56.100 0.161 0.000 0.951 97 R CB -0.259 30.120 30.300 0.132 0.000 0.851 97 R HN 0.451 nan 8.270 nan 0.000 0.434 98 E N 0.461 120.730 120.200 0.114 0.000 2.072 98 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 98 E C 2.011 178.665 176.600 0.091 0.000 0.985 98 E CA 0.949 57.410 56.400 0.102 0.000 0.801 98 E CB -0.098 29.634 29.700 0.052 0.000 0.750 98 E HN 0.296 nan 8.360 nan 0.000 0.452 99 L N 0.776 122.013 121.223 0.023 0.000 2.191 99 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 99 L C 2.468 179.356 176.870 0.029 0.000 1.103 99 L CA 0.251 55.068 54.840 -0.038 0.000 0.769 99 L CB -0.217 41.675 42.059 -0.278 0.000 0.908 99 L HN 0.201 nan 8.230 nan 0.000 0.438 100 L N -0.910 120.342 121.223 0.050 0.000 2.093 100 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 100 L C 2.094 178.821 176.870 -0.239 0.000 1.085 100 L CA 2.021 56.815 54.840 -0.076 0.000 0.755 100 L CB -0.454 41.533 42.059 -0.119 0.000 0.904 100 L HN 0.227 nan 8.230 nan 0.000 0.435 101 H N -2.156 116.945 119.070 0.052 0.000 2.582 101 H HA 0.292 4.848 4.556 -0.000 0.000 0.269 101 H C 0.032 175.396 175.328 0.060 0.000 0.962 101 H CA 0.386 56.464 56.048 0.049 0.000 1.230 101 H CB 0.219 30.006 29.762 0.043 0.000 1.445 101 H HN 0.267 nan 8.280 nan 0.000 0.528 102 N N 0.606 119.398 118.700 0.153 0.000 2.577 102 N HA 0.093 4.833 4.740 -0.000 0.000 0.275 102 N C -2.371 173.200 175.510 0.102 0.000 1.091 102 N CA -2.126 51.014 53.050 0.152 0.000 0.843 102 N CB 1.543 40.126 38.487 0.159 0.000 1.295 102 N HN -0.120 nan 8.380 nan 0.000 0.530 103 P HA 0.017 nan 4.420 nan 0.000 0.233 103 P C -0.208 176.997 177.300 -0.158 0.000 1.167 103 P CA 0.372 63.416 63.100 -0.095 0.000 0.770 103 P CB 0.048 31.639 31.700 -0.181 0.000 0.837 104 W N 1.535 122.838 121.300 0.004 0.000 2.253 104 W HA 0.397 5.057 4.660 -0.000 0.000 0.322 104 W C 0.526 177.037 176.519 -0.012 0.000 1.342 104 W CA 0.066 57.413 57.345 0.002 0.000 1.218 104 W CB 0.422 29.885 29.460 0.005 0.000 1.205 104 W HN 0.014 nan 8.180 nan 0.000 0.551 105 A N 2.403 125.340 122.820 0.195 0.000 2.566 105 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 105 A C -1.173 176.470 177.584 0.097 0.000 1.112 105 A CA -0.697 51.394 52.037 0.090 0.000 0.707 105 A CB 2.070 21.073 19.000 0.005 0.000 1.302 105 A HN 0.383 nan 8.150 nan 0.000 0.409 106 S N -0.838 114.883 115.700 0.035 0.000 2.540 106 S HA 0.772 5.241 4.470 -0.000 0.000 0.275 106 S C -0.413 174.164 174.600 -0.037 0.000 1.123 106 S CA 0.209 58.419 58.200 0.017 0.000 0.907 106 S CB 1.563 64.775 63.200 0.019 0.000 1.081 106 S HN 2.066 nan 8.310 nan 0.000 0.476 107 G N 1.103 109.872 108.800 -0.052 0.000 2.563 107 G HA2 0.684 4.644 3.960 -0.000 0.000 0.302 107 G HA3 0.684 4.644 3.960 -0.000 0.000 0.302 107 G C -1.628 173.217 174.900 -0.090 0.000 1.301 107 G CA -0.600 44.450 45.100 -0.083 0.000 0.965 107 G HN 1.032 nan 8.290 nan 0.000 0.480 108 V N 2.361 122.219 119.914 -0.093 0.000 2.588 108 V HA 0.693 4.812 4.120 -0.000 0.000 0.304 108 V C -0.715 175.330 176.094 -0.082 0.000 1.042 108 V CA -0.894 61.339 62.300 -0.111 0.000 0.877 108 V CB 1.432 33.178 31.823 -0.128 0.000 0.996 108 V HN 0.624 nan 8.190 nan 0.000 0.425 109 L N 7.019 128.171 121.223 -0.119 0.000 2.289 109 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 109 L C -1.187 175.576 176.870 -0.177 0.000 1.049 109 L CA -0.627 54.145 54.840 -0.113 0.000 0.804 109 L CB 1.393 43.357 42.059 -0.158 0.000 1.195 109 L HN 0.753 nan 8.230 nan 0.000 0.428 110 Y N 3.403 123.579 120.300 -0.206 0.000 2.346 110 Y HA 0.427 4.977 4.550 -0.000 0.000 0.332 110 Y C -1.708 174.233 175.900 0.069 0.000 0.985 110 Y CA -1.573 56.414 58.100 -0.189 0.000 1.112 110 Y CB 1.267 39.648 38.460 -0.133 0.000 1.170 110 Y HN 0.386 nan 8.280 nan 0.000 0.447 111 W N 7.716 128.783 121.300 -0.388 0.000 2.299 111 W HA 0.487 5.147 4.660 -0.000 0.000 0.319 111 W C 0.928 177.056 176.519 -0.652 0.000 1.008 111 W CA -1.080 56.002 57.345 -0.437 0.000 1.384 111 W CB 1.072 30.436 29.460 -0.161 0.000 1.220 111 W HN 0.739 nan 8.180 nan 0.000 0.402 112 R N 0.921 121.055 120.500 -0.609 0.000 2.091 112 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 112 R C 1.535 177.773 176.300 -0.103 0.000 1.136 112 R CA 2.106 57.944 56.100 -0.437 0.000 0.959 112 R CB 0.212 30.355 30.300 -0.261 0.000 0.856 112 R HN 0.328 nan 8.270 nan 0.000 0.437 113 E N -0.788 119.371 120.200 -0.068 0.000 2.110 113 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 113 E C 1.634 178.240 176.600 0.009 0.000 0.988 113 E CA 1.843 58.224 56.400 -0.031 0.000 0.804 113 E CB -0.000 29.661 29.700 -0.064 0.000 0.745 113 E HN 0.462 nan 8.360 nan 0.000 0.458 114 T N -3.229 111.357 114.554 0.053 0.000 3.085 114 T HA 0.213 4.563 4.350 -0.000 0.000 0.264 114 T C 0.355 175.134 174.700 0.133 0.000 1.019 114 T CA -0.043 62.099 62.100 0.069 0.000 0.910 114 T CB 0.109 69.013 68.868 0.059 0.000 1.059 114 T HN -0.071 nan 8.240 nan 0.000 0.542 115 S N 1.548 117.359 115.700 0.185 0.000 3.524 115 S HA -0.170 4.299 4.470 -0.000 0.000 0.377 115 S C -0.248 174.624 174.600 0.454 0.000 0.949 115 S CA 0.397 58.812 58.200 0.360 0.000 1.264 115 S CB -1.620 61.790 63.200 0.350 0.000 0.918 115 S HN 0.835 nan 8.310 nan 0.000 0.517 116 Q N 0.182 120.200 119.800 0.364 0.000 2.365 116 Q HA 0.566 4.906 4.340 -0.000 0.000 0.269 116 Q C -0.286 175.855 176.000 0.235 0.000 1.061 116 Q CA -0.742 55.270 55.803 0.348 0.000 0.816 116 Q CB 1.719 30.525 28.738 0.114 0.000 1.325 116 Q HN 0.507 nan 8.270 nan 0.000 0.446 117 Q N 1.617 121.579 119.800 0.269 0.000 2.348 117 Q HA 0.644 4.983 4.340 -0.000 0.000 0.271 117 Q C -0.867 175.062 176.000 -0.117 0.000 1.067 117 Q CA -0.666 55.112 55.803 -0.041 0.000 0.839 117 Q CB 2.367 31.000 28.738 -0.176 0.000 1.354 117 Q HN 0.502 nan 8.270 nan 0.000 0.447 118 I N 2.446 122.821 120.570 -0.325 0.000 2.418 118 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 118 I C -0.808 175.111 176.117 -0.330 0.000 1.008 118 I CA -0.714 60.325 61.300 -0.434 0.000 1.104 118 I CB 1.348 39.057 38.000 -0.484 0.000 1.264 118 I HN 0.428 nan 8.210 nan 0.000 0.438 119 I N 7.036 127.409 120.570 -0.329 0.000 2.354 119 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 119 I C -0.623 175.369 176.117 -0.208 0.000 0.989 119 I CA -0.412 60.761 61.300 -0.212 0.000 1.188 119 I CB 1.513 39.431 38.000 -0.138 0.000 1.342 119 I HN 0.319 nan 8.210 nan 0.000 0.457 120 L N 6.922 128.068 121.223 -0.129 0.000 2.372 120 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 120 L C -0.848 176.022 176.870 -0.000 0.000 0.989 120 L CA -0.576 54.217 54.840 -0.078 0.000 0.841 120 L CB 1.105 43.122 42.059 -0.071 0.000 1.225 120 L HN 0.567 nan 8.230 nan 0.000 0.414 121 N N 2.484 121.218 118.700 0.057 0.000 2.284 121 N HA 0.843 5.582 4.740 -0.000 0.000 0.300 121 N C -0.148 175.473 175.510 0.185 0.000 1.047 121 N CA -0.347 52.780 53.050 0.128 0.000 0.821 121 N CB 2.920 41.496 38.487 0.148 0.000 1.337 121 N HN 0.793 nan 8.380 nan 0.000 0.482 122 G N 0.288 109.210 108.800 0.203 0.000 2.335 122 G HA2 0.199 4.158 3.960 -0.000 0.000 0.291 122 G HA3 0.199 4.158 3.960 -0.000 0.000 0.291 122 G C -1.960 172.802 174.900 -0.229 0.000 1.261 122 G CA -0.605 44.537 45.100 0.070 0.000 0.871 122 G HN 0.383 nan 8.290 nan 0.000 0.491 123 Q N -0.361 119.152 119.800 -0.478 0.000 2.312 123 Q HA 0.657 4.996 4.340 -0.000 0.000 0.263 123 Q C -0.315 175.540 176.000 -0.241 0.000 0.995 123 Q CA -0.714 54.741 55.803 -0.580 0.000 0.853 123 Q CB 2.387 30.612 28.738 -0.856 0.000 1.300 123 Q HN 0.854 nan 8.270 nan 0.000 0.448 124 A N 2.220 124.947 122.820 -0.155 0.000 2.290 124 A HA 0.630 4.949 4.320 -0.000 0.000 0.310 124 A C -0.580 177.044 177.584 0.067 0.000 1.202 124 A CA -0.479 51.543 52.037 -0.024 0.000 0.837 124 A CB 0.801 19.759 19.000 -0.071 0.000 1.139 124 A HN 0.488 nan 8.150 nan 0.000 0.509 125 V N 2.920 122.918 119.914 0.139 0.000 2.555 125 V HA 0.423 4.542 4.120 -0.000 0.000 0.302 125 V C 0.490 176.626 176.094 0.070 0.000 1.038 125 V CA -0.805 61.556 62.300 0.103 0.000 0.887 125 V CB 1.649 33.464 31.823 -0.014 0.000 0.991 125 V HN 1.002 nan 8.190 nan 0.000 0.434 126 R N 3.889 124.326 120.500 -0.105 0.000 2.401 126 R HA 0.419 4.758 4.340 -0.000 0.000 0.299 126 R C -0.624 175.477 176.300 -0.331 0.000 1.064 126 R CA -0.271 55.507 56.100 -0.537 0.000 1.000 126 R CB 0.333 30.281 30.300 -0.587 0.000 0.973 126 R HN 0.657 nan 8.270 nan 0.000 0.438 127 L N 5.610 126.625 121.223 -0.346 0.000 2.454 127 L HA 0.431 4.770 4.340 -0.000 0.000 0.256 127 L C -1.758 174.999 176.870 -0.188 0.000 1.136 127 L CA -2.273 52.443 54.840 -0.207 0.000 0.804 127 L CB 0.610 42.564 42.059 -0.175 0.000 1.181 127 L HN 0.558 nan 8.230 nan 0.000 0.469 128 P HA 0.154 nan 4.420 nan 0.000 0.274 128 P C -0.139 177.101 177.300 -0.101 0.000 1.246 128 P CA -0.298 62.740 63.100 -0.104 0.000 0.795 128 P CB 0.455 32.113 31.700 -0.070 0.000 1.006 129 N N 0.232 118.878 118.700 -0.089 0.000 2.205 129 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 129 N C 1.621 177.104 175.510 -0.044 0.000 1.015 129 N CA 1.015 54.019 53.050 -0.077 0.000 0.862 129 N CB -0.237 38.206 38.487 -0.074 0.000 0.986 129 N HN 0.418 nan 8.380 nan 0.000 0.429 130 A N 1.475 124.274 122.820 -0.034 0.000 1.930 130 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 130 A C 2.090 179.676 177.584 0.004 0.000 1.175 130 A CA 1.422 53.452 52.037 -0.012 0.000 0.627 130 A CB -0.362 18.631 19.000 -0.011 0.000 0.815 130 A HN 0.127 nan 8.150 nan 0.000 0.443 131 K N 0.490 120.883 120.400 -0.013 0.000 2.026 131 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 131 K C 1.958 178.577 176.600 0.032 0.000 1.048 131 K CA 1.850 58.136 56.287 -0.002 0.000 0.929 131 K CB -0.660 31.818 32.500 -0.037 0.000 0.713 131 K HN 0.295 nan 8.250 nan 0.000 0.439 132 A N 1.057 123.883 122.820 0.010 0.000 1.908 132 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 132 A C 1.845 179.550 177.584 0.202 0.000 1.181 132 A CA 2.118 54.209 52.037 0.090 0.000 0.627 132 A CB -0.894 18.102 19.000 -0.006 0.000 0.818 132 A HN 0.485 nan 8.150 nan 0.000 0.445 133 D N -0.290 120.170 120.400 0.100 0.000 2.116 133 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 133 D C 1.637 178.044 176.300 0.178 0.000 0.998 133 D CA 1.821 55.886 54.000 0.109 0.000 0.836 133 D CB -0.480 40.349 40.800 0.048 0.000 0.951 133 D HN 0.585 nan 8.370 nan 0.000 0.449 134 D N -0.068 120.414 120.400 0.136 0.000 2.117 134 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 134 D C 1.946 178.349 176.300 0.171 0.000 0.982 134 D CA 1.622 55.702 54.000 0.132 0.000 0.828 134 D CB -0.073 40.779 40.800 0.087 0.000 0.967 134 D HN 0.100 nan 8.370 nan 0.000 0.464 135 A N 0.643 123.587 122.820 0.208 0.000 1.883 135 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 135 A C 2.285 180.042 177.584 0.287 0.000 1.186 135 A CA 1.497 53.688 52.037 0.256 0.000 0.624 135 A CB -1.529 17.655 19.000 0.308 0.000 0.822 135 A HN 0.671 nan 8.150 nan 0.000 0.444 136 W N 0.234 121.576 121.300 0.070 0.000 2.335 136 W HA -0.160 4.499 4.660 -0.000 0.000 0.311 136 W C 1.754 178.310 176.519 0.062 0.000 1.213 136 W CA 1.724 58.954 57.345 -0.192 0.000 1.274 136 W CB -0.311 28.927 29.460 -0.370 0.000 1.148 136 W HN 0.325 nan 8.180 nan 0.000 0.498 137 L N 0.917 122.276 121.223 0.227 0.000 2.217 137 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 137 L C 2.117 179.097 176.870 0.184 0.000 1.107 137 L CA 1.274 56.251 54.840 0.227 0.000 0.783 137 L CB -0.338 41.853 42.059 0.220 0.000 0.919 137 L HN -0.122 nan 8.230 nan 0.000 0.442 138 K N -0.482 119.985 120.400 0.111 0.000 2.444 138 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 138 K C 0.265 176.855 176.600 -0.016 0.000 1.024 138 K CA -0.108 56.207 56.287 0.047 0.000 1.077 138 K CB 0.210 32.742 32.500 0.054 0.000 0.833 138 K HN 0.266 nan 8.250 nan 0.000 0.517 139 R N 1.700 122.182 120.500 -0.030 0.000 2.641 139 R HA 0.114 4.454 4.340 -0.000 0.000 0.269 139 R C -2.441 173.737 176.300 -0.203 0.000 1.074 139 R CA -1.902 54.138 56.100 -0.100 0.000 1.133 139 R CB -0.275 29.934 30.300 -0.151 0.000 1.029 139 R HN -0.110 nan 8.270 nan 0.000 0.488 140 P HA -0.101 nan 4.420 nan 0.000 0.264 140 P C -0.231 176.873 177.300 -0.326 0.000 1.183 140 P CA 0.347 63.264 63.100 -0.305 0.000 0.763 140 P CB 0.270 31.857 31.700 -0.190 0.000 0.807 141 Y N 1.813 121.849 120.300 -0.439 0.000 2.421 141 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 141 Y C 2.461 178.089 175.900 -0.454 0.000 1.136 141 Y CA 0.655 58.341 58.100 -0.690 0.000 1.255 141 Y CB -1.816 36.361 38.460 -0.470 0.000 0.991 141 Y HN 0.394 nan 8.280 nan 0.000 0.552 142 A N -0.115 122.638 122.820 -0.111 0.000 2.131 142 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 142 A C 2.268 179.829 177.584 -0.039 0.000 1.158 142 A CA 2.016 54.019 52.037 -0.057 0.000 0.665 142 A CB -1.078 17.893 19.000 -0.048 0.000 0.795 142 A HN 0.497 nan 8.150 nan 0.000 0.460 143 T N -4.072 110.437 114.554 -0.076 0.000 3.088 143 T HA -0.008 4.342 4.350 -0.000 0.000 0.259 143 T C 1.489 176.225 174.700 0.060 0.000 1.122 143 T CA 1.078 63.171 62.100 -0.012 0.000 1.095 143 T CB -0.706 68.143 68.868 -0.031 0.000 0.930 143 T HN 0.715 nan 8.240 nan 0.000 0.508 144 H N 2.261 121.234 119.070 -0.161 0.000 2.326 144 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 144 H C -0.480 174.941 175.328 0.155 0.000 1.081 144 H CA 1.014 57.017 56.048 -0.076 0.000 1.334 144 H CB -1.038 28.681 29.762 -0.073 0.000 1.385 144 H HN 0.391 nan 8.280 nan 0.000 0.504 145 P HA -0.211 nan 4.420 nan 0.000 0.214 145 P C 1.632 179.019 177.300 0.145 0.000 1.163 145 P CA 1.366 64.560 63.100 0.156 0.000 0.889 145 P CB 0.035 31.793 31.700 0.098 0.000 0.790 146 M N -0.825 118.852 119.600 0.129 0.000 2.156 146 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 146 M C 1.915 178.295 176.300 0.133 0.000 1.067 146 M CA 1.757 57.120 55.300 0.105 0.000 1.131 146 M CB -1.115 31.533 32.600 0.081 0.000 1.368 146 M HN -0.273 nan 8.290 nan 0.000 0.416 147 S N -0.326 115.504 115.700 0.217 0.000 2.442 147 S HA -0.088 4.381 4.470 -0.000 0.000 0.236 147 S C 1.918 176.707 174.600 0.315 0.000 1.007 147 S CA 1.325 59.715 58.200 0.316 0.000 0.965 147 S CB -0.384 63.149 63.200 0.554 0.000 0.773 147 S HN 0.542 nan 8.310 nan 0.000 0.504 148 S N 0.747 116.614 115.700 0.278 0.000 2.388 148 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 148 S C 1.940 176.588 174.600 0.081 0.000 1.034 148 S CA 0.501 58.795 58.200 0.157 0.000 0.963 148 S CB -0.153 63.138 63.200 0.153 0.000 0.827 148 S HN 0.322 nan 8.310 nan 0.000 0.481 149 V N 1.332 121.292 119.914 0.078 0.000 2.591 149 V HA 0.050 4.170 4.120 -0.000 0.000 0.249 149 V C 1.235 177.340 176.094 0.018 0.000 1.053 149 V CA 0.787 63.113 62.300 0.042 0.000 1.068 149 V CB -0.109 31.740 31.823 0.043 0.000 0.689 149 V HN 0.393 nan 8.190 nan 0.000 0.462 150 S N 0.632 116.336 115.700 0.006 0.000 2.565 150 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 150 S C 0.143 174.700 174.600 -0.071 0.000 1.309 150 S CA -0.634 57.547 58.200 -0.030 0.000 1.043 150 S CB 0.323 63.498 63.200 -0.042 0.000 0.939 150 S HN 0.298 nan 8.310 nan 0.000 0.504 151 R N 3.927 124.397 120.500 -0.050 0.000 2.369 151 R HA 0.173 4.512 4.340 -0.000 0.000 0.310 151 R C -0.040 176.230 176.300 -0.051 0.000 1.141 151 R CA -0.255 55.819 56.100 -0.044 0.000 1.116 151 R CB 0.284 30.581 30.300 -0.006 0.000 1.135 151 R HN 0.763 nan 8.270 nan 0.000 0.529 152 Q N 0.965 120.695 119.800 -0.116 0.000 2.269 152 Q HA -0.090 4.249 4.340 -0.000 0.000 0.300 152 Q C -0.225 175.777 176.000 0.004 0.000 1.070 152 Q CA 1.114 56.872 55.803 -0.075 0.000 0.957 152 Q CB 0.346 29.021 28.738 -0.104 0.000 1.131 152 Q HN 0.741 nan 8.270 nan 0.000 0.377 153 S N 1.119 116.825 115.700 0.011 0.000 2.765 153 S HA -0.173 4.297 4.470 -0.000 0.000 0.266 153 S C -0.287 174.325 174.600 0.020 0.000 1.302 153 S CA 1.164 59.378 58.200 0.024 0.000 1.274 153 S CB -1.066 62.158 63.200 0.040 0.000 1.559 153 S HN 0.854 nan 8.310 nan 0.000 0.658 154 E N 1.544 121.753 120.200 0.015 0.000 2.392 154 E HA 0.242 4.592 4.350 -0.000 0.000 0.259 154 E C 0.394 177.000 176.600 0.011 0.000 1.108 154 E CA -0.343 56.065 56.400 0.014 0.000 0.916 154 E CB 0.413 30.120 29.700 0.012 0.000 0.989 154 E HN 0.406 nan 8.360 nan 0.000 0.432 155 E N 1.715 121.921 120.200 0.011 0.000 2.529 155 E HA -0.092 4.258 4.350 -0.000 0.000 0.259 155 E C -0.925 175.680 176.600 0.008 0.000 0.966 155 E CA -0.265 56.140 56.400 0.009 0.000 0.937 155 E CB 0.407 30.111 29.700 0.008 0.000 0.923 155 E HN 0.129 nan 8.360 nan 0.000 0.468 156 L N 5.833 127.061 121.223 0.007 0.000 2.282 156 L HA 0.077 4.417 4.340 -0.000 0.000 0.287 156 L C 0.633 177.508 176.870 0.007 0.000 1.075 156 L CA 0.303 55.148 54.840 0.007 0.000 0.839 156 L CB 0.956 43.020 42.059 0.008 0.000 1.219 156 L HN 0.622 nan 8.230 nan 0.000 0.434 157 Q N 1.946 121.751 119.800 0.007 0.000 2.354 157 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 157 Q C -0.297 175.707 176.000 0.006 0.000 0.933 157 Q CA 0.501 56.308 55.803 0.006 0.000 0.901 157 Q CB 0.672 29.413 28.738 0.006 0.000 1.007 157 Q HN 0.669 nan 8.270 nan 0.000 0.495 158 D N -0.283 120.122 120.400 0.007 0.000 2.365 158 D HA 0.119 4.759 4.640 -0.000 0.000 0.235 158 D C 0.581 176.886 176.300 0.008 0.000 1.368 158 D CA -0.203 53.801 54.000 0.007 0.000 1.001 158 D CB 1.392 42.197 40.800 0.007 0.000 1.364 158 D HN -0.281 nan 8.370 nan 0.000 0.577 159 V N 3.270 123.189 119.914 0.009 0.000 2.295 159 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 159 V C 2.381 178.481 176.094 0.011 0.000 1.049 159 V CA 1.846 64.152 62.300 0.010 0.000 1.024 159 V CB -0.381 31.448 31.823 0.009 0.000 0.648 159 V HN 0.515 nan 8.190 nan 0.000 0.447 160 Q N 0.409 120.214 119.800 0.009 0.000 2.124 160 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 160 Q C 2.112 178.118 176.000 0.011 0.000 0.977 160 Q CA 2.034 57.843 55.803 0.010 0.000 0.850 160 Q CB -0.582 28.161 28.738 0.008 0.000 0.901 160 Q HN 0.603 nan 8.270 nan 0.000 0.429 161 A N 0.331 123.157 122.820 0.010 0.000 1.877 161 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 161 A C 2.156 179.747 177.584 0.013 0.000 1.186 161 A CA 1.759 53.802 52.037 0.011 0.000 0.620 161 A CB -0.741 18.265 19.000 0.009 0.000 0.822 161 A HN 0.610 nan 8.150 nan 0.000 0.443 162 M N -0.902 118.706 119.600 0.013 0.000 2.117 162 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 162 M C 2.324 178.635 176.300 0.019 0.000 1.065 162 M CA 2.200 57.509 55.300 0.016 0.000 1.114 162 M CB -0.171 32.438 32.600 0.015 0.000 1.361 162 M HN 0.471 nan 8.290 nan 0.000 0.408 163 R N 0.098 120.608 120.500 0.017 0.000 2.081 163 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 163 R C 1.700 178.011 176.300 0.019 0.000 1.131 163 R CA 2.280 58.391 56.100 0.019 0.000 0.960 163 R CB -0.382 29.927 30.300 0.015 0.000 0.856 163 R HN 0.599 nan 8.270 nan 0.000 0.436 164 N N -0.338 118.371 118.700 0.016 0.000 2.120 164 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 164 N C 1.751 177.272 175.510 0.018 0.000 1.024 164 N CA 0.978 54.037 53.050 0.016 0.000 0.852 164 N CB -0.103 38.391 38.487 0.013 0.000 1.003 164 N HN 0.274 nan 8.380 nan 0.000 0.424 165 A N 1.218 124.050 122.820 0.020 0.000 1.898 165 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 165 A C 2.315 179.917 177.584 0.029 0.000 1.181 165 A CA 1.554 53.605 52.037 0.022 0.000 0.620 165 A CB -0.709 18.304 19.000 0.021 0.000 0.819 165 A HN 0.342 nan 8.150 nan 0.000 0.442 166 A N -0.155 122.685 122.820 0.033 0.000 1.933 166 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 166 A C 2.222 179.829 177.584 0.038 0.000 1.175 166 A CA 1.497 53.559 52.037 0.042 0.000 0.628 166 A CB -0.454 18.573 19.000 0.044 0.000 0.814 166 A HN 0.542 nan 8.150 nan 0.000 0.444 167 R N -0.839 119.678 120.500 0.029 0.000 2.091 167 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 167 R C 2.456 178.771 176.300 0.024 0.000 1.136 167 R CA 1.416 57.530 56.100 0.024 0.000 0.959 167 R CB -0.303 30.008 30.300 0.019 0.000 0.856 167 R HN 0.529 nan 8.270 nan 0.000 0.437 168 Q N 0.654 120.468 119.800 0.024 0.000 2.062 168 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 168 Q C 2.230 178.247 176.000 0.028 0.000 0.996 168 Q CA 1.656 57.472 55.803 0.023 0.000 0.859 168 Q CB -0.255 28.495 28.738 0.021 0.000 0.920 168 Q HN 0.419 nan 8.270 nan 0.000 0.415 169 L N -0.373 120.872 121.223 0.037 0.000 2.240 169 L HA -0.032 4.307 4.340 -0.000 0.000 0.211 169 L C 2.407 179.305 176.870 0.047 0.000 1.106 169 L CA 0.650 55.519 54.840 0.048 0.000 0.793 169 L CB -0.612 41.488 42.059 0.068 0.000 0.927 169 L HN 0.066 nan 8.230 nan 0.000 0.446 170 A N 0.150 122.994 122.820 0.041 0.000 2.024 170 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 170 A C 2.179 179.778 177.584 0.024 0.000 1.164 170 A CA 1.570 53.627 52.037 0.033 0.000 0.643 170 A CB -0.360 18.656 19.000 0.028 0.000 0.806 170 A HN 0.439 nan 8.150 nan 0.000 0.451 171 E N -1.023 119.190 120.200 0.022 0.000 2.274 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 171 E C -0.298 176.312 176.600 0.015 0.000 0.996 171 E CA -0.203 56.206 56.400 0.017 0.000 0.840 171 E CB -0.080 29.629 29.700 0.015 0.000 0.772 171 E HN 0.403 nan 8.360 nan 0.000 0.491 172 L N 1.008 122.242 121.223 0.018 0.000 2.464 172 L HA 0.087 4.427 4.340 -0.000 0.000 0.264 172 L C 0.324 177.199 176.870 0.008 0.000 1.199 172 L CA 0.444 55.291 54.840 0.013 0.000 0.818 172 L CB 0.381 42.450 42.059 0.016 0.000 1.102 172 L HN -0.035 nan 8.230 nan 0.000 0.473 173 Q N 0.754 120.555 119.800 0.002 0.000 2.230 173 Q HA 0.602 4.941 4.340 -0.000 0.000 0.248 173 Q C 0.037 176.016 176.000 -0.036 0.000 0.915 173 Q CA 0.436 56.240 55.803 0.001 0.000 0.900 173 Q CB 1.338 30.082 28.738 0.009 0.000 1.229 173 Q HN 0.862 nan 8.270 nan 0.000 0.439 174 G N 2.932 111.702 108.800 -0.050 0.000 2.698 174 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.225 174 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.225 174 G C -2.642 171.916 174.900 -0.571 0.000 1.345 174 G CA -0.521 44.455 45.100 -0.205 0.000 0.871 174 G HN 0.747 nan 8.290 nan 0.000 0.540 175 P HA 0.508 nan 4.420 nan 0.000 0.275 175 P C 0.222 177.487 177.300 -0.059 0.000 1.228 175 P CA -0.284 62.376 63.100 -0.733 0.000 0.786 175 P CB 0.802 32.140 31.700 -0.603 0.000 0.927 176 L N 3.315 124.746 121.223 0.347 0.000 2.416 176 L HA 0.428 4.767 4.340 -0.000 0.000 0.262 176 L C -1.915 175.115 176.870 0.266 0.000 1.093 176 L CA -2.364 52.633 54.840 0.262 0.000 0.801 176 L CB 0.325 42.572 42.059 0.313 0.000 1.191 176 L HN 0.219 nan 8.230 nan 0.000 0.459 177 P HA 0.060 nan 4.420 nan 0.000 0.269 177 P C -0.876 176.185 177.300 -0.398 0.000 1.215 177 P CA -0.406 62.650 63.100 -0.074 0.000 0.780 177 P CB 0.422 32.067 31.700 -0.092 0.000 0.898 178 R N 3.409 123.481 120.500 -0.715 0.000 2.401 178 R HA 0.179 4.518 4.340 -0.000 0.000 0.299 178 R C -2.004 173.779 176.300 -0.862 0.000 1.064 178 R CA -1.328 53.899 56.100 -1.456 0.000 1.000 178 R CB -0.314 29.454 30.300 -0.886 0.000 0.973 178 R HN 0.372 nan 8.270 nan 0.000 0.438 179 P HA 0.050 nan 4.420 nan 0.000 0.275 179 P C -1.016 176.128 177.300 -0.259 0.000 1.228 179 P CA -0.090 62.761 63.100 -0.414 0.000 0.786 179 P CB 0.644 32.179 31.700 -0.276 0.000 0.927 180 E N 0.564 120.676 120.200 -0.147 0.000 2.414 180 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 180 E C 1.126 177.701 176.600 -0.041 0.000 1.000 180 E CA 0.776 57.119 56.400 -0.095 0.000 0.914 180 E CB -0.123 29.537 29.700 -0.065 0.000 0.948 180 E HN 0.803 nan 8.360 nan 0.000 0.444 181 G N 2.763 111.535 108.800 -0.048 0.000 2.279 181 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.223 181 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.223 181 G C -0.117 174.750 174.900 -0.055 0.000 1.015 181 G CA 0.097 45.195 45.100 -0.003 0.000 0.621 181 G HN 0.611 nan 8.290 nan 0.000 0.506 182 Y N 3.066 123.228 120.300 -0.230 0.000 2.544 182 Y HA 0.399 4.948 4.550 -0.000 0.000 0.330 182 Y C 0.936 176.668 175.900 -0.279 0.000 1.136 182 Y CA 0.029 57.889 58.100 -0.400 0.000 1.417 182 Y CB 0.229 38.430 38.460 -0.432 0.000 1.229 182 Y HN 0.915 nan 8.280 nan 0.000 0.532 183 C N 4.636 123.415 119.300 -0.867 0.000 3.241 183 C HA 0.889 5.349 4.460 -0.000 0.000 0.312 183 C C -1.363 173.193 174.990 -0.724 0.000 1.350 183 C CA -1.148 57.484 59.018 -0.644 0.000 1.415 183 C CB 1.028 28.445 27.740 -0.537 0.000 1.770 183 C HN 0.672 nan 8.230 nan 0.000 0.466 184 V N 1.470 121.015 119.914 -0.616 0.000 2.588 184 V HA 0.637 4.756 4.120 -0.000 0.000 0.304 184 V C -0.959 174.744 176.094 -0.651 0.000 1.042 184 V CA -0.035 61.964 62.300 -0.501 0.000 0.877 184 V CB 1.518 33.178 31.823 -0.272 0.000 0.996 184 V HN 0.796 nan 8.190 nan 0.000 0.425 185 F N 2.042 121.622 119.950 -0.617 0.000 2.508 185 F HA 0.543 5.070 4.527 -0.000 0.000 0.325 185 F C 0.305 175.822 175.800 -0.472 0.000 1.090 185 F CA -0.583 57.058 58.000 -0.598 0.000 0.945 185 F CB 1.906 40.340 39.000 -0.944 0.000 1.156 185 F HN 0.487 nan 8.300 nan 0.000 0.463 186 E N 2.909 123.085 120.200 -0.039 0.000 2.151 186 E HA 0.392 4.741 4.350 -0.000 0.000 0.275 186 E C -1.546 175.087 176.600 0.054 0.000 0.936 186 E CA -1.017 55.382 56.400 -0.002 0.000 0.777 186 E CB 1.415 31.110 29.700 -0.008 0.000 1.108 186 E HN 0.536 nan 8.360 nan 0.000 0.401 187 L N 5.779 127.066 121.223 0.107 0.000 2.282 187 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 187 L C -0.662 176.244 176.870 0.060 0.000 1.075 187 L CA 0.019 54.920 54.840 0.102 0.000 0.839 187 L CB 0.149 42.314 42.059 0.177 0.000 1.219 187 L HN 0.472 nan 8.230 nan 0.000 0.434 188 R N 5.598 126.104 120.500 0.010 0.000 2.234 188 R HA 0.436 4.776 4.340 -0.000 0.000 0.324 188 R C -0.843 175.478 176.300 0.035 0.000 1.054 188 R CA -0.517 55.594 56.100 0.018 0.000 0.912 188 R CB 0.706 30.992 30.300 -0.023 0.000 1.030 188 R HN 0.592 nan 8.270 nan 0.000 0.455 189 L N 3.037 124.335 121.223 0.125 0.000 2.292 189 L HA 0.155 4.495 4.340 -0.000 0.000 0.284 189 L C 1.145 178.175 176.870 0.267 0.000 1.065 189 L CA -0.197 54.762 54.840 0.198 0.000 0.806 189 L CB 1.288 43.485 42.059 0.229 0.000 1.175 189 L HN 0.641 nan 8.230 nan 0.000 0.431 190 E N 1.062 121.413 120.200 0.251 0.000 2.389 190 E HA 0.087 4.437 4.350 -0.000 0.000 0.199 190 E C -0.011 176.800 176.600 0.352 0.000 0.978 190 E CA 0.277 56.823 56.400 0.243 0.000 0.912 190 E CB 0.896 30.780 29.700 0.307 0.000 0.907 190 E HN 0.672 nan 8.360 nan 0.000 0.494 191 S N -0.131 115.794 115.700 0.374 0.000 2.547 191 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 191 S C -1.026 173.696 174.600 0.203 0.000 1.150 191 S CA -0.967 57.449 58.200 0.361 0.000 0.850 191 S CB 1.587 64.931 63.200 0.240 0.000 1.118 191 S HN -0.041 nan 8.310 nan 0.000 0.461 192 L N 0.886 122.191 121.223 0.136 0.000 2.424 192 L HA 0.734 5.074 4.340 -0.000 0.000 0.258 192 L C -0.574 176.262 176.870 -0.057 0.000 0.995 192 L CA -0.418 54.368 54.840 -0.090 0.000 0.821 192 L CB 1.969 43.852 42.059 -0.295 0.000 1.383 192 L HN 0.979 nan 8.230 nan 0.000 0.410 193 E N 0.978 121.041 120.200 -0.229 0.000 2.248 193 E HA 0.589 4.938 4.350 -0.000 0.000 0.267 193 E C -1.802 174.552 176.600 -0.411 0.000 0.877 193 E CA -0.555 55.772 56.400 -0.122 0.000 0.759 193 E CB 1.398 31.118 29.700 0.034 0.000 1.182 193 E HN 0.391 nan 8.360 nan 0.000 0.418 194 F N 3.430 123.383 119.950 0.006 0.000 2.436 194 F HA 0.443 4.970 4.527 -0.001 0.000 0.340 194 F C -0.520 175.404 175.800 0.207 0.000 1.113 194 F CA -0.580 57.306 58.000 -0.190 0.000 1.022 194 F CB 0.943 39.609 39.000 -0.557 0.000 1.128 194 F HN 0.425 nan 8.300 nan 0.000 0.466 195 W N 3.304 124.697 121.300 0.155 0.000 2.683 195 W HA 0.697 5.357 4.660 -0.001 0.000 0.329 195 W C -0.655 176.011 176.519 0.244 0.000 1.037 195 W CA -0.704 56.780 57.345 0.232 0.000 1.232 195 W CB 1.890 31.397 29.460 0.079 0.000 1.390 195 W HN 0.655 nan 8.180 nan 0.000 0.465 196 G N 2.881 111.696 108.800 0.025 0.000 2.630 196 G HA2 0.119 4.079 3.960 -0.000 0.000 0.296 196 G HA3 0.119 4.079 3.960 -0.000 0.000 0.296 196 G C -0.390 174.110 174.900 -0.666 0.000 1.285 196 G CA -0.641 44.439 45.100 -0.034 0.000 0.958 196 G HN 0.529 nan 8.290 nan 0.000 0.479 197 N N -0.696 117.836 118.700 -0.280 0.000 2.354 197 N HA 0.193 4.932 4.740 -0.000 0.000 0.179 197 N C 1.478 176.956 175.510 -0.054 0.000 1.021 197 N CA 1.756 54.683 53.050 -0.206 0.000 0.887 197 N CB -0.112 38.442 38.487 0.113 0.000 0.974 197 N HN 1.305 nan 8.380 nan 0.000 0.437 198 G N -0.418 108.318 108.800 -0.106 0.000 2.645 198 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 198 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 198 G C -1.225 173.639 174.900 -0.060 0.000 1.322 198 G CA 0.027 45.050 45.100 -0.128 0.000 0.898 198 G HN 0.373 nan 8.290 nan 0.000 0.573 199 Q N 0.471 120.225 119.800 -0.077 0.000 2.345 199 Q HA 0.581 4.921 4.340 -0.000 0.000 0.268 199 Q C 0.326 176.289 176.000 -0.061 0.000 1.054 199 Q CA -0.224 55.553 55.803 -0.044 0.000 0.835 199 Q CB 1.280 30.000 28.738 -0.031 0.000 1.339 199 Q HN 0.993 nan 8.270 nan 0.000 0.447 200 E N 1.201 121.378 120.200 -0.039 0.000 2.440 200 E HA -0.291 4.059 4.350 -0.000 0.000 0.246 200 E C -0.584 175.959 176.600 -0.095 0.000 1.165 200 E CA 0.752 57.125 56.400 -0.046 0.000 0.726 200 E CB -1.271 28.404 29.700 -0.042 0.000 1.271 200 E HN 0.731 nan 8.360 nan 0.000 0.397 201 R N -2.369 118.055 120.500 -0.127 0.000 3.994 201 R HA -0.226 4.113 4.340 -0.000 0.000 0.403 201 R C 0.283 176.237 176.300 -0.577 0.000 1.126 201 R CA 1.215 57.126 56.100 -0.315 0.000 1.143 201 R CB -1.857 28.342 30.300 -0.169 0.000 1.695 201 R HN 0.436 nan 8.270 nan 0.000 0.555 202 L N 3.812 124.830 121.223 -0.342 0.000 2.395 202 L HA 0.131 4.470 4.340 -0.000 0.000 0.268 202 L C 0.391 177.054 176.870 -0.344 0.000 1.223 202 L CA -0.375 54.288 54.840 -0.294 0.000 1.093 202 L CB -0.008 41.961 42.059 -0.150 0.000 1.349 202 L HN 0.054 nan 8.230 nan 0.000 0.427 203 H N 2.764 121.698 119.070 -0.226 0.000 2.815 203 H HA 0.089 4.645 4.556 -0.000 0.000 0.350 203 H C -0.261 174.743 175.328 -0.539 0.000 1.080 203 H CA 0.022 55.763 56.048 -0.512 0.000 1.433 203 H CB 0.521 29.912 29.762 -0.618 0.000 1.432 203 H HN 0.504 nan 8.280 nan 0.000 0.592 204 E N 3.095 122.942 120.200 -0.588 0.000 2.081 204 E HA 0.271 4.621 4.350 -0.000 0.000 0.281 204 E C -0.083 176.383 176.600 -0.223 0.000 0.986 204 E CA -0.430 55.528 56.400 -0.737 0.000 0.796 204 E CB 0.909 29.872 29.700 -1.228 0.000 1.085 204 E HN 0.341 nan 8.360 nan 0.000 0.398 205 R N 2.994 123.532 120.500 0.064 0.000 2.388 205 R HA 0.335 4.674 4.340 -0.000 0.000 0.314 205 R C -1.040 175.492 176.300 0.386 0.000 0.959 205 R CA -1.002 55.268 56.100 0.282 0.000 0.851 205 R CB 1.081 31.526 30.300 0.242 0.000 1.168 205 R HN 0.251 nan 8.270 nan 0.000 0.472 206 L N 3.522 125.032 121.223 0.478 0.000 2.272 206 L HA 0.428 4.767 4.340 -0.000 0.000 0.289 206 L C -0.598 176.425 176.870 0.256 0.000 1.032 206 L CA -0.464 54.584 54.840 0.346 0.000 0.810 206 L CB 0.867 43.233 42.059 0.512 0.000 1.205 206 L HN 0.427 nan 8.230 nan 0.000 0.422 207 R N 4.045 124.579 120.500 0.057 0.000 2.480 207 R HA 0.521 4.860 4.340 -0.000 0.000 0.306 207 R C -2.026 174.267 176.300 -0.013 0.000 0.958 207 R CA -0.408 55.747 56.100 0.092 0.000 0.861 207 R CB 0.729 31.080 30.300 0.085 0.000 1.171 207 R HN 0.474 nan 8.270 nan 0.000 0.445 208 Y N 1.526 121.918 120.300 0.153 0.000 2.429 208 Y HA 0.460 5.011 4.550 0.000 0.000 0.342 208 Y C -0.504 175.605 175.900 0.348 0.000 1.004 208 Y CA -0.505 57.728 58.100 0.222 0.000 1.075 208 Y CB 2.448 40.972 38.460 0.107 0.000 1.214 208 Y HN 0.612 nan 8.280 nan 0.000 0.455 209 D N 1.088 121.855 120.400 0.612 0.000 2.863 209 D HA 0.344 4.984 4.640 -0.000 0.000 0.245 209 D C -0.887 175.582 176.300 0.282 0.000 1.211 209 D CA -0.869 53.384 54.000 0.422 0.000 0.888 209 D CB 1.376 42.303 40.800 0.213 0.000 1.483 209 D HN 0.270 nan 8.370 nan 0.000 0.533 210 R N 1.282 121.723 120.500 -0.097 0.000 2.570 210 R HA 0.389 4.728 4.340 -0.000 0.000 0.277 210 R C -0.021 176.101 176.300 -0.295 0.000 1.039 210 R CA 0.128 55.816 56.100 -0.687 0.000 1.065 210 R CB 0.525 30.387 30.300 -0.731 0.000 0.964 210 R HN 0.575 nan 8.270 nan 0.000 0.428 211 S N 0.205 115.720 115.700 -0.309 0.000 2.689 211 S HA 0.150 4.620 4.470 -0.000 0.000 0.306 211 S C 0.317 174.815 174.600 -0.171 0.000 1.104 211 S CA -0.826 57.283 58.200 -0.152 0.000 0.973 211 S CB 1.686 64.845 63.200 -0.069 0.000 1.121 211 S HN 0.665 nan 8.310 nan 0.000 0.523 212 D N 0.137 120.476 120.400 -0.100 0.000 2.350 212 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 212 D C 1.502 177.757 176.300 -0.075 0.000 0.968 212 D CA 1.476 55.425 54.000 -0.085 0.000 0.894 212 D CB -0.636 40.134 40.800 -0.050 0.000 0.909 212 D HN 0.684 nan 8.370 nan 0.000 0.520 213 T N -4.927 109.587 114.554 -0.066 0.000 3.022 213 T HA 0.543 4.893 4.350 -0.000 0.000 0.250 213 T C 1.118 175.793 174.700 -0.041 0.000 1.060 213 T CA 0.254 62.330 62.100 -0.040 0.000 1.013 213 T CB 0.787 69.648 68.868 -0.012 0.000 0.982 213 T HN 0.350 nan 8.240 nan 0.000 0.508 214 G N 0.023 108.762 108.800 -0.101 0.000 2.563 214 G HA2 0.368 4.328 3.960 -0.000 0.000 0.068 214 G HA3 0.368 4.328 3.960 -0.000 0.000 0.068 214 G C -2.054 172.670 174.900 -0.293 0.000 1.001 214 G CA -0.850 44.192 45.100 -0.097 0.000 1.188 214 G HN 0.305 nan 8.290 nan 0.000 0.512 215 W N 1.527 122.882 121.300 0.092 0.000 2.883 215 W HA 0.708 5.367 4.660 -0.001 0.000 0.335 215 W C -0.535 176.076 176.519 0.152 0.000 1.083 215 W CA -0.645 56.788 57.345 0.147 0.000 1.233 215 W CB 1.928 31.513 29.460 0.208 0.000 1.412 215 W HN 0.301 nan 8.180 nan 0.000 0.490 216 N N 1.355 120.284 118.700 0.382 0.000 2.492 216 N HA 0.611 5.351 4.740 -0.000 0.000 0.289 216 N C -1.381 174.259 175.510 0.217 0.000 1.133 216 N CA -0.495 52.695 53.050 0.233 0.000 0.961 216 N CB 2.106 40.675 38.487 0.136 0.000 1.186 216 N HN 0.295 nan 8.380 nan 0.000 0.493 217 V N 1.147 121.077 119.914 0.027 0.000 2.808 217 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 217 V C -1.339 174.654 176.094 -0.168 0.000 1.099 217 V CA -0.637 61.529 62.300 -0.223 0.000 0.920 217 V CB 1.836 33.401 31.823 -0.429 0.000 1.014 217 V HN 0.921 nan 8.190 nan 0.000 0.425 218 R N 4.631 125.020 120.500 -0.185 0.000 2.734 218 R HA 0.706 5.046 4.340 -0.000 0.000 0.271 218 R C -1.293 174.941 176.300 -0.111 0.000 1.021 218 R CA -1.160 54.870 56.100 -0.117 0.000 0.893 218 R CB 1.867 32.137 30.300 -0.049 0.000 1.244 218 R HN 0.594 nan 8.270 nan 0.000 0.464 219 R N 1.035 121.477 120.500 -0.096 0.000 2.486 219 R HA 0.481 4.821 4.340 -0.000 0.000 0.286 219 R C -0.425 175.898 176.300 0.038 0.000 0.999 219 R CA -0.722 55.356 56.100 -0.036 0.000 0.993 219 R CB 1.062 31.281 30.300 -0.136 0.000 1.084 219 R HN 0.383 nan 8.270 nan 0.000 0.487 220 L N 1.930 123.218 121.223 0.108 0.000 2.334 220 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 220 L C 0.180 177.114 176.870 0.107 0.000 1.020 220 L CA -1.040 53.860 54.840 0.100 0.000 0.812 220 L CB 1.620 43.750 42.059 0.118 0.000 1.264 220 L HN 0.405 nan 8.230 nan 0.000 0.439 221 Q N 2.744 122.593 119.800 0.081 0.000 2.313 221 Q HA 0.209 4.548 4.340 -0.000 0.000 0.266 221 Q C -1.997 174.062 176.000 0.100 0.000 0.989 221 Q CA -1.600 54.246 55.803 0.072 0.000 0.890 221 Q CB 0.399 29.167 28.738 0.049 0.000 1.200 221 Q HN 0.346 nan 8.270 nan 0.000 0.396 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.194 63.100 0.156 0.000 0.800 222 P CB 0.000 31.723 31.700 0.039 0.000 0.726