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 1vgt_1_B DATA FIRST_RESID 6 DATA SEQUENCE LDVCAVVPAA GFGXXXXXXX PKQYLSIGNQ TILEHSVHAL LAHPRVKRVV DATA SEQUENCE IAISPGDSRF AQLPLANHPQ ITVVDGGDER ADSVLAGLKA AGDAQWVLVH DATA SEQUENCE DAARPCLHQD DLARLLALSE TSRTGGILAA PVRDTMKRAE PGKNAIAHTV DATA SEQUENCE DRNGLWHALT PQFFPRELLH DCLTRALNEG ATITDEASAL EYCGFHPQLV DATA SEQUENCE EGRADNIKVT RPEDLALAEF YLTR 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.909 176.870 0.064 0.000 1.165 6 L CA 0.000 54.867 54.840 0.045 0.000 0.813 6 L CB 0.000 42.078 42.059 0.031 0.000 0.961 7 D N 0.664 121.111 120.400 0.077 0.000 2.488 7 D HA 0.359 4.998 4.640 -0.000 0.000 0.238 7 D C 0.039 176.413 176.300 0.124 0.000 1.138 7 D CA 0.667 54.718 54.000 0.085 0.000 0.873 7 D CB 1.340 42.186 40.800 0.076 0.000 1.183 7 D HN -0.146 nan 8.370 nan 0.000 0.458 8 V N 1.992 121.976 119.914 0.116 0.000 2.735 8 V HA 0.312 4.432 4.120 -0.000 0.000 0.310 8 V C -0.315 175.852 176.094 0.123 0.000 1.061 8 V CA -0.836 61.566 62.300 0.171 0.000 0.913 8 V CB 2.426 34.342 31.823 0.154 0.000 1.005 8 V HN 0.740 nan 8.190 nan 0.000 0.428 9 C N 4.417 123.801 119.300 0.140 0.000 2.417 9 C HA 0.914 5.374 4.460 -0.000 0.000 0.324 9 C C 0.474 175.528 174.990 0.107 0.000 1.240 9 C CA -0.234 58.842 59.018 0.097 0.000 1.632 9 C CB 0.346 28.135 27.740 0.081 0.000 2.241 9 C HN 1.094 nan 8.230 nan 0.000 0.499 10 A N 4.439 127.302 122.820 0.071 0.000 2.306 10 A HA 0.836 5.156 4.320 -0.000 0.000 0.330 10 A C -1.026 176.595 177.584 0.062 0.000 1.146 10 A CA -0.398 51.684 52.037 0.075 0.000 0.827 10 A CB 1.089 20.113 19.000 0.040 0.000 1.178 10 A HN 0.926 nan 8.150 nan 0.000 0.490 11 V N 1.711 121.672 119.914 0.078 0.000 2.531 11 V HA 0.438 4.558 4.120 -0.000 0.000 0.301 11 V C -0.741 175.388 176.094 0.059 0.000 1.034 11 V CA -0.459 61.873 62.300 0.054 0.000 0.865 11 V CB 1.714 33.573 31.823 0.059 0.000 0.995 11 V HN 0.630 nan 8.190 nan 0.000 0.424 12 V N 7.180 127.108 119.914 0.023 0.000 2.326 12 V HA 0.375 4.494 4.120 -0.000 0.000 0.281 12 V C -2.457 173.625 176.094 -0.020 0.000 1.015 12 V CA -1.964 60.345 62.300 0.015 0.000 0.823 12 V CB 1.866 33.695 31.823 0.010 0.000 1.009 12 V HN 0.731 nan 8.190 nan 0.000 0.436 13 P HA 0.320 nan 4.420 nan 0.000 0.276 13 P C -0.094 177.189 177.300 -0.028 0.000 1.253 13 P CA 0.031 63.120 63.100 -0.018 0.000 0.766 13 P CB 1.084 32.781 31.700 -0.005 0.000 0.845 14 A N 2.907 125.708 122.820 -0.030 0.000 2.674 14 A HA 0.601 4.921 4.320 -0.000 0.000 0.286 14 A C 0.662 178.275 177.584 0.049 0.000 0.980 14 A CA -0.265 51.758 52.037 -0.024 0.000 1.028 14 A CB -0.219 18.735 19.000 -0.077 0.000 1.199 14 A HN 0.517 nan 8.150 nan 0.000 0.499 15 A N -1.020 121.831 122.820 0.052 0.000 2.366 15 A HA 0.578 4.898 4.320 -0.000 0.000 0.250 15 A C 1.497 179.165 177.584 0.139 0.000 1.099 15 A CA 0.725 52.813 52.037 0.084 0.000 0.794 15 A CB -0.085 18.939 19.000 0.039 0.000 1.056 15 A HN 2.013 nan 8.150 nan 0.000 0.499 16 G N -2.346 106.525 108.800 0.118 0.000 2.284 16 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 16 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 16 G C 0.141 174.989 174.900 -0.086 0.000 0.998 16 G CA 0.382 45.498 45.100 0.025 0.000 0.651 16 G HN 0.676 nan 8.290 nan 0.000 0.489 17 F N 2.488 122.505 119.950 0.113 0.000 2.772 17 F HA 0.571 5.098 4.527 0.000 0.000 0.302 17 F C 1.409 177.261 175.800 0.086 0.000 1.136 17 F CA 0.066 58.143 58.000 0.129 0.000 1.322 17 F CB 1.002 40.145 39.000 0.239 0.000 0.967 17 F HN 0.371 nan 8.300 nan 0.000 0.513 27 K N 0.044 120.526 120.400 0.137 0.000 2.576 27 K HA 0.061 4.380 4.320 -0.000 0.000 0.209 27 K C 1.297 177.928 176.600 0.051 0.000 1.049 27 K CA 0.324 56.685 56.287 0.124 0.000 1.140 27 K CB 0.295 32.846 32.500 0.084 0.000 0.871 27 K HN 0.711 nan 8.250 nan 0.000 0.479 28 Q N -0.776 118.996 119.800 -0.047 0.000 2.291 28 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 28 Q C 0.749 176.575 176.000 -0.289 0.000 0.970 28 Q CA 1.548 57.218 55.803 -0.221 0.000 0.876 28 Q CB -0.447 28.048 28.738 -0.404 0.000 0.935 28 Q HN 0.726 nan 8.270 nan 0.000 0.455 29 Y N 0.645 120.914 120.300 -0.052 0.000 2.468 29 Y HA 0.304 4.854 4.550 -0.001 0.000 0.268 29 Y C 0.676 176.565 175.900 -0.018 0.000 1.177 29 Y CA -0.798 57.238 58.100 -0.106 0.000 1.265 29 Y CB 0.592 38.865 38.460 -0.311 0.000 1.103 29 Y HN 0.007 nan 8.280 nan 0.000 0.522 30 L N 0.293 121.598 121.223 0.136 0.000 2.452 30 L HA 0.105 4.444 4.340 -0.000 0.000 0.267 30 L C 0.402 177.340 176.870 0.113 0.000 1.188 30 L CA 0.161 55.070 54.840 0.115 0.000 0.821 30 L CB 0.757 42.873 42.059 0.096 0.000 1.102 30 L HN 0.015 nan 8.230 nan 0.000 0.470 31 S N 2.657 118.419 115.700 0.103 0.000 2.593 31 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 31 S C -0.444 174.229 174.600 0.122 0.000 1.112 31 S CA -0.476 57.795 58.200 0.119 0.000 1.043 31 S CB 1.433 64.688 63.200 0.091 0.000 1.054 31 S HN 0.329 nan 8.310 nan 0.000 0.516 32 I N 2.461 123.140 120.570 0.181 0.000 2.468 32 I HA 0.503 4.673 4.170 -0.000 0.000 0.284 32 I C 0.735 177.000 176.117 0.245 0.000 1.038 32 I CA -0.134 61.251 61.300 0.141 0.000 1.083 32 I CB 1.044 39.029 38.000 -0.025 0.000 1.223 32 I HN 0.915 nan 8.210 nan 0.000 0.443 33 G N 5.913 114.794 108.800 0.134 0.000 2.531 33 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.274 33 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.274 33 G C 0.506 175.464 174.900 0.097 0.000 1.159 33 G CA 0.651 45.822 45.100 0.118 0.000 0.969 33 G HN 0.842 nan 8.290 nan 0.000 0.554 34 N N 1.221 119.967 118.700 0.077 0.000 2.280 34 N HA 0.181 4.920 4.740 -0.000 0.000 0.192 34 N C 0.723 176.233 175.510 -0.001 0.000 1.109 34 N CA 1.091 54.158 53.050 0.029 0.000 0.855 34 N CB 0.418 38.907 38.487 0.004 0.000 0.974 34 N HN 0.832 nan 8.380 nan 0.000 0.482 35 Q N -0.202 119.595 119.800 -0.005 0.000 2.433 35 Q HA 0.361 4.701 4.340 -0.000 0.000 0.279 35 Q C -0.522 175.497 176.000 0.032 0.000 1.105 35 Q CA -0.929 54.816 55.803 -0.096 0.000 0.815 35 Q CB 2.048 30.487 28.738 -0.500 0.000 1.403 35 Q HN 0.319 nan 8.270 nan 0.000 0.435 36 T N -2.227 112.354 114.554 0.044 0.000 2.828 36 T HA 0.290 4.639 4.350 -0.000 0.000 0.290 36 T C 1.302 176.124 174.700 0.204 0.000 1.019 36 T CA -0.422 61.752 62.100 0.124 0.000 1.031 36 T CB 0.440 69.387 68.868 0.133 0.000 1.001 36 T HN 0.558 nan 8.240 nan 0.000 0.531 37 I N 0.643 121.328 120.570 0.192 0.000 2.208 37 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 37 I C 2.377 178.580 176.117 0.143 0.000 1.097 37 I CA 1.103 62.520 61.300 0.194 0.000 1.363 37 I CB -0.414 37.641 38.000 0.091 0.000 1.051 37 I HN 0.579 nan 8.210 nan 0.000 0.413 38 L N 0.837 122.089 121.223 0.049 0.000 2.083 38 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 38 L C 2.286 179.198 176.870 0.069 0.000 1.083 38 L CA 1.903 56.759 54.840 0.027 0.000 0.752 38 L CB -0.561 41.469 42.059 -0.048 0.000 0.899 38 L HN 0.195 nan 8.230 nan 0.000 0.433 39 E N -1.399 118.836 120.200 0.059 0.000 2.106 39 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 39 E C 2.068 178.703 176.600 0.058 0.000 0.984 39 E CA 1.131 57.533 56.400 0.003 0.000 0.806 39 E CB -0.233 29.460 29.700 -0.012 0.000 0.750 39 E HN 0.640 nan 8.360 nan 0.000 0.458 40 H N 0.091 119.235 119.070 0.122 0.000 2.353 40 H HA -0.024 4.531 4.556 -0.000 0.000 0.300 40 H C 2.384 177.780 175.328 0.113 0.000 1.090 40 H CA 1.403 57.532 56.048 0.135 0.000 1.327 40 H CB 0.064 29.886 29.762 0.101 0.000 1.383 40 H HN 0.075 nan 8.280 nan 0.000 0.508 41 S N 0.157 115.995 115.700 0.231 0.000 2.368 41 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 41 S C 2.540 177.222 174.600 0.136 0.000 1.030 41 S CA 1.009 59.344 58.200 0.225 0.000 0.999 41 S CB -0.279 63.061 63.200 0.233 0.000 0.844 41 S HN 0.112 nan 8.310 nan 0.000 0.459 42 V N 1.605 121.543 119.914 0.040 0.000 2.453 42 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 42 V C 2.182 178.189 176.094 -0.145 0.000 1.048 42 V CA 1.408 63.660 62.300 -0.080 0.000 1.049 42 V CB -0.686 31.040 31.823 -0.161 0.000 0.672 42 V HN 0.533 nan 8.190 nan 0.000 0.457 43 H N 0.237 119.304 119.070 -0.005 0.000 2.457 43 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 43 H C 2.351 177.668 175.328 -0.018 0.000 1.064 43 H CA 1.456 57.492 56.048 -0.018 0.000 1.330 43 H CB -0.223 29.535 29.762 -0.007 0.000 1.395 43 H HN 0.456 nan 8.280 nan 0.000 0.541 44 A N 0.947 123.821 122.820 0.090 0.000 1.933 44 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 44 A C 2.625 180.172 177.584 -0.061 0.000 1.175 44 A CA 0.875 52.915 52.037 0.006 0.000 0.628 44 A CB -0.706 18.291 19.000 -0.006 0.000 0.814 44 A HN 0.275 nan 8.150 nan 0.000 0.444 45 L N -0.867 120.303 121.223 -0.088 0.000 2.109 45 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 45 L C 2.141 178.985 176.870 -0.044 0.000 1.086 45 L CA 0.701 55.476 54.840 -0.108 0.000 0.760 45 L CB -0.388 41.608 42.059 -0.105 0.000 0.910 45 L HN 0.318 nan 8.230 nan 0.000 0.437 46 L N -0.354 120.857 121.223 -0.021 0.000 2.551 46 L HA -0.051 4.288 4.340 -0.000 0.000 0.228 46 L C 2.646 179.541 176.870 0.042 0.000 1.153 46 L CA 0.269 55.119 54.840 0.017 0.000 0.851 46 L CB -0.566 41.509 42.059 0.027 0.000 0.959 46 L HN 0.213 nan 8.230 nan 0.000 0.451 47 A N -1.243 121.592 122.820 0.025 0.000 1.972 47 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 47 A C 1.258 178.842 177.584 0.001 0.000 1.169 47 A CA 0.911 52.949 52.037 0.002 0.000 0.635 47 A CB -0.500 18.480 19.000 -0.034 0.000 0.810 47 A HN 0.341 nan 8.150 nan 0.000 0.446 48 H N 0.466 119.499 119.070 -0.060 0.000 2.620 48 H HA 0.218 4.774 4.556 -0.000 0.000 0.313 48 H C -1.771 173.531 175.328 -0.044 0.000 1.075 48 H CA -1.837 54.171 56.048 -0.066 0.000 1.397 48 H CB 1.473 31.175 29.762 -0.101 0.000 1.446 48 H HN 0.110 nan 8.280 nan 0.000 0.493 49 P HA -0.076 nan 4.420 nan 0.000 0.225 49 P C 1.070 178.458 177.300 0.147 0.000 1.148 49 P CA 0.804 63.932 63.100 0.047 0.000 0.779 49 P CB 0.308 31.980 31.700 -0.046 0.000 0.780 50 R N -0.365 120.339 120.500 0.340 0.000 2.189 50 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 50 R C 0.505 176.851 176.300 0.077 0.000 1.074 50 R CA 0.270 56.465 56.100 0.159 0.000 0.991 50 R CB -0.262 30.067 30.300 0.047 0.000 0.883 50 R HN 0.062 nan 8.270 nan 0.000 0.457 51 V N 2.787 122.745 119.914 0.074 0.000 2.415 51 V HA 0.003 4.122 4.120 -0.000 0.000 0.267 51 V C 0.788 176.913 176.094 0.052 0.000 1.042 51 V CA 0.430 62.752 62.300 0.036 0.000 1.000 51 V CB 1.164 32.992 31.823 0.009 0.000 1.015 51 V HN 0.121 nan 8.190 nan 0.000 0.478 52 K N 3.930 124.362 120.400 0.055 0.000 2.323 52 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 52 K C 0.768 177.400 176.600 0.053 0.000 1.043 52 K CA 0.362 56.683 56.287 0.057 0.000 0.997 52 K CB 0.345 32.880 32.500 0.058 0.000 0.807 52 K HN 0.687 nan 8.250 nan 0.000 0.497 53 R N -0.482 120.043 120.500 0.043 0.000 2.643 53 R HA 0.369 4.709 4.340 -0.000 0.000 0.269 53 R C -1.816 174.493 176.300 0.015 0.000 1.037 53 R CA -0.473 55.647 56.100 0.033 0.000 0.894 53 R CB 1.631 31.956 30.300 0.041 0.000 1.238 53 R HN -0.225 nan 8.270 nan 0.000 0.459 54 V N 3.808 123.718 119.914 -0.007 0.000 2.407 54 V HA 0.408 4.527 4.120 -0.000 0.000 0.291 54 V C -0.587 175.496 176.094 -0.019 0.000 1.018 54 V CA -0.816 61.473 62.300 -0.019 0.000 0.842 54 V CB 1.700 33.491 31.823 -0.054 0.000 0.996 54 V HN 0.566 nan 8.190 nan 0.000 0.426 55 V N 6.203 126.110 119.914 -0.012 0.000 2.364 55 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 55 V C -0.020 176.035 176.094 -0.064 0.000 1.036 55 V CA -0.373 61.909 62.300 -0.029 0.000 0.880 55 V CB 1.402 33.220 31.823 -0.008 0.000 0.991 55 V HN 0.581 nan 8.190 nan 0.000 0.460 56 I N 4.513 125.002 120.570 -0.135 0.000 2.321 56 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 56 I C 0.516 176.509 176.117 -0.206 0.000 0.998 56 I CA -0.346 60.827 61.300 -0.213 0.000 1.227 56 I CB 1.456 39.183 38.000 -0.456 0.000 1.368 56 I HN 0.642 nan 8.210 nan 0.000 0.466 57 A N 8.629 131.371 122.820 -0.129 0.000 2.260 57 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 57 A C -0.027 177.510 177.584 -0.078 0.000 1.321 57 A CA -0.505 51.480 52.037 -0.087 0.000 0.928 57 A CB 0.200 19.174 19.000 -0.043 0.000 1.158 57 A HN 0.731 nan 8.150 nan 0.000 0.542 58 I N -0.468 120.056 120.570 -0.077 0.000 2.822 58 I HA 0.663 4.833 4.170 -0.000 0.000 0.312 58 I C 0.131 176.267 176.117 0.031 0.000 1.011 58 I CA -0.691 60.602 61.300 -0.011 0.000 1.105 58 I CB 1.947 39.940 38.000 -0.012 0.000 1.291 58 I HN 0.317 nan 8.210 nan 0.000 0.474 59 S N 3.211 118.960 115.700 0.082 0.000 2.565 59 S HA 0.323 4.792 4.470 -0.000 0.000 0.276 59 S C -2.344 172.295 174.600 0.066 0.000 1.326 59 S CA -0.740 57.502 58.200 0.069 0.000 1.045 59 S CB 0.356 63.608 63.200 0.086 0.000 0.918 59 S HN 0.503 nan 8.310 nan 0.000 0.505 60 P HA 0.150 nan 4.420 nan 0.000 0.261 60 P C 0.874 178.206 177.300 0.052 0.000 1.183 60 P CA 1.020 64.144 63.100 0.040 0.000 0.761 60 P CB 0.065 31.782 31.700 0.027 0.000 0.785 61 G N 2.348 111.183 108.800 0.057 0.000 2.213 61 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 61 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 61 G C 0.063 175.016 174.900 0.089 0.000 0.992 61 G CA -0.204 44.933 45.100 0.063 0.000 0.632 61 G HN 0.625 nan 8.290 nan 0.000 0.511 62 D N 1.594 122.064 120.400 0.116 0.000 2.346 62 D HA 0.459 5.099 4.640 -0.000 0.000 0.260 62 D C 1.479 177.849 176.300 0.117 0.000 1.252 62 D CA 0.618 54.716 54.000 0.162 0.000 0.895 62 D CB 0.794 41.727 40.800 0.221 0.000 1.097 62 D HN 0.392 nan 8.370 nan 0.000 0.489 63 S N 1.851 117.599 115.700 0.078 0.000 2.578 63 S HA 0.149 4.618 4.470 -0.000 0.000 0.231 63 S C 1.830 176.414 174.600 -0.027 0.000 0.994 63 S CA 0.019 58.243 58.200 0.039 0.000 0.956 63 S CB 0.450 63.665 63.200 0.025 0.000 0.870 63 S HN 0.455 nan 8.310 nan 0.000 0.494 64 R N 1.225 121.669 120.500 -0.092 0.000 2.062 64 R HA 0.265 4.605 4.340 -0.000 0.000 0.226 64 R C 1.776 177.869 176.300 -0.346 0.000 1.125 64 R CA 1.308 57.186 56.100 -0.369 0.000 0.966 64 R CB -1.812 27.979 30.300 -0.848 0.000 0.861 64 R HN 0.509 nan 8.270 nan 0.000 0.433 65 F N 1.779 121.602 119.950 -0.212 0.000 2.120 65 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 65 F C 2.585 178.368 175.800 -0.028 0.000 1.095 65 F CA 1.445 59.434 58.000 -0.019 0.000 1.249 65 F CB -0.372 38.691 39.000 0.104 0.000 0.995 65 F HN 0.324 nan 8.300 nan 0.000 0.480 66 A N -0.461 122.377 122.820 0.029 0.000 2.125 66 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 66 A C 2.041 179.550 177.584 -0.125 0.000 1.156 66 A CA 1.782 53.807 52.037 -0.020 0.000 0.671 66 A CB -1.363 17.664 19.000 0.045 0.000 0.794 66 A HN 0.564 nan 8.150 nan 0.000 0.459 67 Q N -0.423 119.270 119.800 -0.179 0.000 2.389 67 Q HA 0.445 4.785 4.340 -0.000 0.000 0.204 67 Q C 0.912 176.794 176.000 -0.197 0.000 0.944 67 Q CA 0.677 56.380 55.803 -0.167 0.000 0.908 67 Q CB -0.743 27.893 28.738 -0.169 0.000 1.002 67 Q HN 0.725 nan 8.270 nan 0.000 0.493 68 L N 0.177 121.216 121.223 -0.306 0.000 2.418 68 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 68 L C -1.506 175.239 176.870 -0.209 0.000 1.143 68 L CA -1.964 52.710 54.840 -0.277 0.000 0.809 68 L CB 0.977 42.787 42.059 -0.415 0.000 1.124 68 L HN 0.034 nan 8.230 nan 0.000 0.456 69 P HA -0.163 nan 4.420 nan 0.000 0.218 69 P C 1.588 178.868 177.300 -0.034 0.000 1.148 69 P CA 0.723 63.789 63.100 -0.057 0.000 0.822 69 P CB 0.217 31.906 31.700 -0.018 0.000 0.784 70 L N -0.332 120.849 121.223 -0.070 0.000 2.191 70 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 70 L C 2.102 178.965 176.870 -0.013 0.000 1.103 70 L CA 1.531 56.358 54.840 -0.021 0.000 0.769 70 L CB -1.316 40.690 42.059 -0.087 0.000 0.908 70 L HN -0.116 nan 8.230 nan 0.000 0.438 71 A N -0.853 121.860 122.820 -0.179 0.000 2.125 71 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 71 A C 1.822 179.456 177.584 0.084 0.000 1.156 71 A CA 1.853 53.877 52.037 -0.021 0.000 0.671 71 A CB -0.855 18.065 19.000 -0.132 0.000 0.794 71 A HN 0.714 nan 8.150 nan 0.000 0.459 72 N N -1.092 117.642 118.700 0.057 0.000 2.235 72 N HA 0.022 4.762 4.740 -0.000 0.000 0.209 72 N C 0.043 175.610 175.510 0.094 0.000 1.122 72 N CA -0.233 52.855 53.050 0.063 0.000 0.845 72 N CB 0.162 38.662 38.487 0.021 0.000 1.004 72 N HN 0.461 nan 8.380 nan 0.000 0.499 73 H N 2.399 121.495 119.070 0.044 0.000 2.803 73 H HA 0.074 4.629 4.556 -0.000 0.000 0.330 73 H C -1.449 173.908 175.328 0.049 0.000 1.057 73 H CA -1.331 54.746 56.048 0.049 0.000 1.458 73 H CB 1.413 31.206 29.762 0.051 0.000 1.470 73 H HN 0.119 nan 8.280 nan 0.000 0.560 74 P HA -0.093 nan 4.420 nan 0.000 0.223 74 P C 0.480 177.903 177.300 0.205 0.000 1.151 74 P CA 1.065 64.238 63.100 0.122 0.000 0.787 74 P CB 0.393 32.106 31.700 0.022 0.000 0.788 75 Q N -1.094 118.949 119.800 0.405 0.000 2.280 75 Q HA 0.152 4.492 4.340 -0.000 0.000 0.201 75 Q C -0.051 176.004 176.000 0.091 0.000 0.890 75 Q CA -0.291 55.635 55.803 0.206 0.000 0.947 75 Q CB 0.200 29.048 28.738 0.184 0.000 1.081 75 Q HN 0.223 nan 8.270 nan 0.000 0.502 76 I N 0.506 121.145 120.570 0.116 0.000 2.385 76 I HA 0.177 4.346 4.170 -0.000 0.000 0.294 76 I C 0.017 176.178 176.117 0.074 0.000 0.988 76 I CA -0.067 61.269 61.300 0.061 0.000 1.265 76 I CB 2.000 40.063 38.000 0.105 0.000 1.388 76 I HN -0.223 nan 8.210 nan 0.000 0.480 77 T N 5.296 119.868 114.554 0.029 0.000 2.848 77 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 77 T C -0.768 173.911 174.700 -0.035 0.000 0.995 77 T CA -0.481 61.630 62.100 0.018 0.000 0.970 77 T CB 1.618 70.494 68.868 0.014 0.000 0.976 77 T HN 0.169 nan 8.240 nan 0.000 0.441 78 V N 4.237 124.130 119.914 -0.036 0.000 2.448 78 V HA 0.754 4.874 4.120 -0.000 0.000 0.295 78 V C -0.020 176.036 176.094 -0.063 0.000 1.025 78 V CA -0.709 61.521 62.300 -0.116 0.000 0.859 78 V CB 1.460 33.209 31.823 -0.124 0.000 0.988 78 V HN 0.804 nan 8.190 nan 0.000 0.431 79 V N 0.738 120.607 119.914 -0.075 0.000 3.040 79 V HA 0.745 4.865 4.120 -0.000 0.000 0.312 79 V C -0.910 175.161 176.094 -0.038 0.000 1.115 79 V CA -0.915 61.362 62.300 -0.037 0.000 0.998 79 V CB 2.384 34.193 31.823 -0.024 0.000 1.042 79 V HN 0.636 nan 8.190 nan 0.000 0.433 80 D N 1.750 122.141 120.400 -0.015 0.000 2.255 80 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 80 D C 0.414 176.709 176.300 -0.008 0.000 1.078 80 D CA 0.752 54.747 54.000 -0.007 0.000 0.896 80 D CB 1.772 42.575 40.800 0.006 0.000 1.194 80 D HN 1.054 nan 8.370 nan 0.000 0.429 81 G N 0.017 108.813 108.800 -0.006 0.000 2.795 81 G HA2 0.652 4.611 3.960 -0.000 0.000 0.267 81 G HA3 0.652 4.611 3.960 -0.000 0.000 0.267 81 G C 0.117 175.017 174.900 -0.001 0.000 1.362 81 G CA -0.484 44.612 45.100 -0.006 0.000 1.048 81 G HN 0.460 nan 8.290 nan 0.000 0.547 82 G N -2.429 106.368 108.800 -0.005 0.000 2.990 82 G HA2 0.461 4.421 3.960 -0.000 0.000 0.208 82 G HA3 0.461 4.421 3.960 -0.000 0.000 0.208 82 G C 0.817 175.714 174.900 -0.006 0.000 1.334 82 G CA 1.109 46.206 45.100 -0.006 0.000 1.024 82 G HN 0.708 nan 8.290 nan 0.000 0.574 83 D N -0.496 119.898 120.400 -0.011 0.000 2.077 83 D HA 0.054 4.694 4.640 -0.000 0.000 0.193 83 D C 1.126 177.417 176.300 -0.015 0.000 0.989 83 D CA 1.502 55.494 54.000 -0.012 0.000 0.831 83 D CB -0.391 40.399 40.800 -0.016 0.000 0.979 83 D HN 0.553 nan 8.370 nan 0.000 0.449 84 E N -1.456 118.731 120.200 -0.021 0.000 2.250 84 E HA 0.446 4.796 4.350 -0.000 0.000 0.265 84 E C 1.311 177.898 176.600 -0.022 0.000 1.033 84 E CA -0.738 55.647 56.400 -0.024 0.000 0.888 84 E CB 1.961 31.640 29.700 -0.034 0.000 1.151 84 E HN 0.267 nan 8.360 nan 0.000 0.412 85 R N 1.260 121.748 120.500 -0.019 0.000 2.103 85 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 85 R C 1.862 178.150 176.300 -0.020 0.000 1.142 85 R CA 1.928 58.020 56.100 -0.014 0.000 0.960 85 R CB -0.316 29.979 30.300 -0.009 0.000 0.858 85 R HN 0.638 nan 8.270 nan 0.000 0.439 86 A N 1.083 123.882 122.820 -0.034 0.000 1.933 86 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 86 A C 1.643 179.199 177.584 -0.047 0.000 1.175 86 A CA 1.832 53.840 52.037 -0.048 0.000 0.628 86 A CB -0.427 18.531 19.000 -0.070 0.000 0.814 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 D N -0.071 120.305 120.400 -0.041 0.000 2.117 87 D HA -0.083 4.556 4.640 -0.000 0.000 0.198 87 D C 2.234 178.521 176.300 -0.022 0.000 0.982 87 D CA 1.547 55.526 54.000 -0.034 0.000 0.828 87 D CB -0.331 40.453 40.800 -0.028 0.000 0.967 87 D HN 0.390 nan 8.370 nan 0.000 0.464 88 S N 0.481 116.171 115.700 -0.017 0.000 2.356 88 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 88 S C 2.413 177.009 174.600 -0.007 0.000 1.032 88 S CA 0.623 58.816 58.200 -0.011 0.000 1.005 88 S CB -0.294 62.901 63.200 -0.009 0.000 0.867 88 S HN 0.079 nan 8.310 nan 0.000 0.449 89 V N 2.146 122.057 119.914 -0.005 0.000 2.343 89 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 89 V C 2.181 178.279 176.094 0.006 0.000 1.051 89 V CA 1.483 63.787 62.300 0.007 0.000 1.036 89 V CB -0.718 31.112 31.823 0.012 0.000 0.654 89 V HN 0.413 nan 8.190 nan 0.000 0.451 90 L N -0.101 121.114 121.223 -0.013 0.000 2.083 90 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 90 L C 2.697 179.578 176.870 0.019 0.000 1.083 90 L CA 1.469 56.305 54.840 -0.006 0.000 0.752 90 L CB -0.716 41.313 42.059 -0.050 0.000 0.899 90 L HN 0.381 nan 8.230 nan 0.000 0.433 91 A N 0.188 123.011 122.820 0.006 0.000 1.902 91 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 91 A C 2.392 179.982 177.584 0.011 0.000 1.181 91 A CA 1.647 53.689 52.037 0.009 0.000 0.623 91 A CB -1.178 17.821 19.000 -0.002 0.000 0.818 91 A HN 0.435 nan 8.150 nan 0.000 0.443 92 G N -0.161 108.644 108.800 0.009 0.000 2.422 92 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.218 92 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.218 92 G C 1.492 176.406 174.900 0.024 0.000 1.146 92 G CA 0.968 46.074 45.100 0.010 0.000 0.769 92 G HN 0.439 nan 8.290 nan 0.000 0.547 93 L N -0.071 121.174 121.223 0.037 0.000 2.191 93 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 93 L C 2.783 179.674 176.870 0.035 0.000 1.103 93 L CA 1.077 55.944 54.840 0.047 0.000 0.769 93 L CB -0.293 41.812 42.059 0.078 0.000 0.908 93 L HN 0.233 nan 8.230 nan 0.000 0.438 94 K N 0.303 120.723 120.400 0.034 0.000 2.280 94 K HA -0.072 4.247 4.320 -0.000 0.000 0.202 94 K C 1.595 178.203 176.600 0.013 0.000 1.047 94 K CA 1.118 57.417 56.287 0.021 0.000 0.942 94 K CB -0.087 32.426 32.500 0.022 0.000 0.739 94 K HN 0.267 nan 8.250 nan 0.000 0.457 95 A N 0.399 123.228 122.820 0.015 0.000 2.423 95 A HA 0.355 4.674 4.320 -0.000 0.000 0.246 95 A C 1.610 179.206 177.584 0.019 0.000 1.278 95 A CA 0.136 52.181 52.037 0.014 0.000 0.903 95 A CB 0.082 19.088 19.000 0.010 0.000 0.997 95 A HN 0.207 nan 8.150 nan 0.000 0.510 96 A N -1.013 121.820 122.820 0.022 0.000 2.235 96 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 96 A C 1.750 179.352 177.584 0.030 0.000 1.172 96 A CA 1.282 53.337 52.037 0.031 0.000 0.786 96 A CB -0.881 18.140 19.000 0.036 0.000 0.804 96 A HN 1.878 nan 8.150 nan 0.000 0.479 97 G N -0.936 107.876 108.800 0.020 0.000 2.556 97 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.283 97 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.283 97 G C 0.732 175.643 174.900 0.018 0.000 1.177 97 G CA 0.895 46.007 45.100 0.020 0.000 0.978 97 G HN 1.117 nan 8.290 nan 0.000 0.554 98 D N 0.918 121.334 120.400 0.026 0.000 2.339 98 D HA 0.706 5.346 4.640 -0.000 0.000 0.217 98 D C 1.319 177.643 176.300 0.040 0.000 1.050 98 D CA 1.334 55.349 54.000 0.026 0.000 0.856 98 D CB -0.077 40.740 40.800 0.029 0.000 0.922 98 D HN 1.731 nan 8.370 nan 0.000 0.518 99 A N -0.055 122.796 122.820 0.052 0.000 2.511 99 A HA 0.392 4.711 4.320 -0.000 0.000 0.242 99 A C 1.117 178.743 177.584 0.070 0.000 1.069 99 A CA 0.118 52.205 52.037 0.083 0.000 0.763 99 A CB 0.450 19.511 19.000 0.102 0.000 1.001 99 A HN 0.429 nan 8.150 nan 0.000 0.498 100 Q N 0.465 120.333 119.800 0.113 0.000 2.384 100 Q HA 0.077 4.416 4.340 -0.000 0.000 0.207 100 Q C -0.913 175.047 176.000 -0.066 0.000 0.904 100 Q CA 0.414 56.239 55.803 0.038 0.000 0.933 100 Q CB 0.458 29.243 28.738 0.078 0.000 1.077 100 Q HN 0.821 nan 8.270 nan 0.000 0.522 101 W N 0.069 121.338 121.300 -0.053 0.000 2.761 101 W HA 0.553 5.213 4.660 -0.000 0.000 0.340 101 W C -0.910 175.600 176.519 -0.015 0.000 1.072 101 W CA -0.585 56.668 57.345 -0.153 0.000 1.215 101 W CB 1.496 30.805 29.460 -0.251 0.000 1.420 101 W HN -0.388 nan 8.180 nan 0.000 0.519 102 V N 4.046 124.059 119.914 0.164 0.000 2.709 102 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 102 V C -0.498 175.806 176.094 0.351 0.000 1.062 102 V CA -1.117 61.321 62.300 0.230 0.000 0.901 102 V CB 1.749 33.648 31.823 0.127 0.000 1.003 102 V HN 0.343 nan 8.190 nan 0.000 0.425 103 L N 4.215 125.645 121.223 0.344 0.000 2.322 103 L HA 0.690 5.030 4.340 -0.000 0.000 0.279 103 L C -0.728 176.263 176.870 0.201 0.000 1.036 103 L CA -0.761 54.255 54.840 0.295 0.000 0.807 103 L CB 1.959 44.103 42.059 0.141 0.000 1.226 103 L HN 0.361 nan 8.230 nan 0.000 0.433 104 V N 1.750 121.785 119.914 0.203 0.000 2.444 104 V HA 0.372 4.491 4.120 -0.000 0.000 0.294 104 V C -0.935 175.282 176.094 0.205 0.000 1.022 104 V CA -0.623 61.787 62.300 0.183 0.000 0.850 104 V CB 1.395 33.333 31.823 0.192 0.000 0.992 104 V HN 0.663 nan 8.190 nan 0.000 0.426 105 H N 2.391 121.494 119.070 0.055 0.000 2.690 105 H HA 0.531 5.086 4.556 -0.000 0.000 0.368 105 H C -0.788 174.560 175.328 0.034 0.000 1.150 105 H CA -0.713 55.360 56.048 0.041 0.000 1.174 105 H CB 1.752 31.528 29.762 0.024 0.000 1.684 105 H HN 0.592 nan 8.280 nan 0.000 0.538 106 D N 2.944 123.029 120.400 -0.525 0.000 2.425 106 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 106 D C 0.840 176.891 176.300 -0.414 0.000 1.147 106 D CA 0.615 54.390 54.000 -0.375 0.000 0.879 106 D CB 1.404 42.030 40.800 -0.290 0.000 1.179 106 D HN 0.730 nan 8.370 nan 0.000 0.456 107 A N 2.811 125.526 122.820 -0.174 0.000 2.019 107 A HA -0.066 4.253 4.320 -0.000 0.000 0.219 107 A C 1.557 179.086 177.584 -0.090 0.000 1.164 107 A CA 1.619 53.593 52.037 -0.104 0.000 0.644 107 A CB -0.058 18.886 19.000 -0.093 0.000 0.805 107 A HN 0.530 nan 8.150 nan 0.000 0.449 108 A N -0.665 122.098 122.820 -0.096 0.000 2.640 108 A HA 0.427 4.747 4.320 -0.000 0.000 0.282 108 A C 0.650 178.217 177.584 -0.029 0.000 1.357 108 A CA -0.451 51.562 52.037 -0.040 0.000 0.946 108 A CB -0.190 18.800 19.000 -0.017 0.000 1.065 108 A HN 0.347 nan 8.150 nan 0.000 0.541 109 R N 0.940 121.400 120.500 -0.067 0.000 2.587 109 R HA 0.221 4.561 4.340 -0.000 0.000 0.283 109 R C -2.232 174.174 176.300 0.177 0.000 1.472 109 R CA -1.331 54.780 56.100 0.020 0.000 1.578 109 R CB 1.399 31.674 30.300 -0.043 0.000 1.130 109 R HN 0.252 nan 8.270 nan 0.000 0.602 110 P HA 0.042 nan 4.420 nan 0.000 0.255 110 P C 0.279 177.648 177.300 0.115 0.000 1.248 110 P CA 0.295 63.486 63.100 0.152 0.000 0.807 110 P CB 0.360 32.112 31.700 0.087 0.000 1.150 111 C N 0.090 119.455 119.300 0.109 0.000 2.780 111 C HA 0.298 4.758 4.460 -0.000 0.000 0.287 111 C C 0.992 176.027 174.990 0.074 0.000 1.288 111 C CA -0.712 58.355 59.018 0.081 0.000 1.713 111 C CB -1.918 25.876 27.740 0.090 0.000 1.955 111 C HN 0.155 nan 8.230 nan 0.000 0.613 112 L N 2.038 123.316 121.223 0.093 0.000 2.559 112 L HA 0.175 4.515 4.340 -0.000 0.000 0.274 112 L C 0.171 177.060 176.870 0.031 0.000 1.205 112 L CA 0.875 55.748 54.840 0.055 0.000 0.907 112 L CB -0.376 41.658 42.059 -0.042 0.000 1.153 112 L HN 0.446 nan 8.230 nan 0.000 0.490 113 H N 3.218 122.268 119.070 -0.034 0.000 2.472 113 H HA 0.221 4.777 4.556 -0.000 0.000 0.335 113 H C 0.820 176.125 175.328 -0.039 0.000 1.136 113 H CA -0.199 55.829 56.048 -0.035 0.000 1.264 113 H CB 1.218 30.955 29.762 -0.042 0.000 1.486 113 H HN 0.760 nan 8.280 nan 0.000 0.517 114 Q N 2.810 122.453 119.800 -0.262 0.000 2.170 114 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 114 Q C 0.524 176.586 176.000 0.102 0.000 0.976 114 Q CA 1.726 57.483 55.803 -0.077 0.000 0.858 114 Q CB -0.058 28.586 28.738 -0.158 0.000 0.907 114 Q HN 0.710 nan 8.270 nan 0.000 0.433 115 D N 1.770 122.390 120.400 0.366 0.000 2.097 115 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 115 D C 1.490 177.845 176.300 0.092 0.000 0.989 115 D CA 1.500 55.626 54.000 0.210 0.000 0.827 115 D CB -0.260 40.621 40.800 0.134 0.000 0.966 115 D HN 0.304 nan 8.370 nan 0.000 0.456 116 D N 0.009 120.468 120.400 0.098 0.000 2.097 116 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 116 D C 2.145 178.429 176.300 -0.026 0.000 0.989 116 D CA 0.275 54.288 54.000 0.023 0.000 0.827 116 D CB -0.402 40.417 40.800 0.031 0.000 0.966 116 D HN 0.105 nan 8.370 nan 0.000 0.456 117 L N 0.931 122.133 121.223 -0.034 0.000 2.042 117 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 117 L C 2.062 178.843 176.870 -0.149 0.000 1.076 117 L CA 1.844 56.611 54.840 -0.121 0.000 0.749 117 L CB -0.769 41.227 42.059 -0.105 0.000 0.893 117 L HN -0.017 nan 8.230 nan 0.000 0.432 118 A N -0.568 122.245 122.820 -0.011 0.000 1.930 118 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 118 A C 2.540 180.083 177.584 -0.069 0.000 1.175 118 A CA 1.664 53.722 52.037 0.035 0.000 0.627 118 A CB -0.622 18.455 19.000 0.129 0.000 0.815 118 A HN 0.505 nan 8.150 nan 0.000 0.443 119 R N -0.930 119.535 120.500 -0.058 0.000 2.081 119 R HA -0.114 4.225 4.340 -0.000 0.000 0.235 119 R C 2.039 178.272 176.300 -0.112 0.000 1.131 119 R CA 1.620 57.682 56.100 -0.063 0.000 0.960 119 R CB -0.363 29.918 30.300 -0.033 0.000 0.856 119 R HN 0.448 nan 8.270 nan 0.000 0.436 120 L N 0.863 121.991 121.223 -0.158 0.000 2.056 120 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 120 L C 1.907 178.547 176.870 -0.383 0.000 1.078 120 L CA 1.554 56.268 54.840 -0.210 0.000 0.749 120 L CB -0.260 41.659 42.059 -0.233 0.000 0.901 120 L HN 0.226 nan 8.230 nan 0.000 0.433 121 L N -0.585 120.297 121.223 -0.569 0.000 2.265 121 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 121 L C 2.522 179.152 176.870 -0.399 0.000 1.117 121 L CA 0.858 55.214 54.840 -0.806 0.000 0.782 121 L CB -0.786 40.767 42.059 -0.843 0.000 0.914 121 L HN 0.397 nan 8.230 nan 0.000 0.441 122 A N 0.014 122.688 122.820 -0.243 0.000 2.070 122 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 122 A C 2.189 179.692 177.584 -0.136 0.000 1.159 122 A CA 0.978 52.926 52.037 -0.148 0.000 0.656 122 A CB -0.494 18.452 19.000 -0.090 0.000 0.800 122 A HN 0.397 nan 8.150 nan 0.000 0.453 123 L N 0.425 121.582 121.223 -0.111 0.000 2.187 123 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 123 L C 2.857 179.556 176.870 -0.284 0.000 1.100 123 L CA 1.494 56.282 54.840 -0.087 0.000 0.765 123 L CB -0.447 41.639 42.059 0.045 0.000 0.904 123 L HN 0.632 nan 8.230 nan 0.000 0.437 124 S N -0.655 114.710 115.700 -0.559 0.000 2.481 124 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 124 S C 1.982 176.307 174.600 -0.458 0.000 0.996 124 S CA 0.988 58.485 58.200 -1.172 0.000 0.942 124 S CB -0.313 61.891 63.200 -1.660 0.000 0.768 124 S HN 0.521 nan 8.310 nan 0.000 0.520 125 E N 1.149 121.196 120.200 -0.255 0.000 2.216 125 E HA -0.015 4.334 4.350 -0.000 0.000 0.192 125 E C 1.908 178.473 176.600 -0.058 0.000 0.988 125 E CA 1.421 57.749 56.400 -0.121 0.000 0.834 125 E CB -1.171 28.475 29.700 -0.089 0.000 0.772 125 E HN 0.734 nan 8.360 nan 0.000 0.479 126 T N -2.224 112.298 114.554 -0.054 0.000 2.987 126 T HA 0.189 4.538 4.350 -0.000 0.000 0.248 126 T C 1.230 175.956 174.700 0.042 0.000 0.997 126 T CA 0.955 63.053 62.100 -0.002 0.000 1.013 126 T CB 0.103 68.968 68.868 -0.006 0.000 1.077 126 T HN 0.358 nan 8.240 nan 0.000 0.483 127 S N -0.280 115.463 115.700 0.071 0.000 2.690 127 S HA 0.535 5.005 4.470 -0.000 0.000 0.291 127 S C 0.939 175.692 174.600 0.254 0.000 1.138 127 S CA -0.657 57.631 58.200 0.146 0.000 1.013 127 S CB 1.653 64.943 63.200 0.150 0.000 1.053 127 S HN 0.238 nan 8.310 nan 0.000 0.539 128 R N 0.163 120.768 120.500 0.176 0.000 2.307 128 R HA 0.204 4.543 4.340 -0.000 0.000 0.200 128 R C 1.691 177.978 176.300 -0.021 0.000 0.893 128 R CA 0.840 57.003 56.100 0.106 0.000 1.042 128 R CB -0.554 29.771 30.300 0.043 0.000 1.059 128 R HN 0.935 nan 8.270 nan 0.000 0.530 129 T N -3.585 110.992 114.554 0.039 0.000 3.010 129 T HA 0.451 4.801 4.350 -0.000 0.000 0.257 129 T C 1.166 175.941 174.700 0.126 0.000 1.020 129 T CA 0.439 62.505 62.100 -0.057 0.000 0.938 129 T CB 0.755 69.591 68.868 -0.054 0.000 1.049 129 T HN 0.681 nan 8.240 nan 0.000 0.522 130 G N 0.108 109.048 108.800 0.233 0.000 2.632 130 G HA2 0.370 4.330 3.960 -0.000 0.000 0.224 130 G HA3 0.370 4.330 3.960 -0.000 0.000 0.224 130 G C -0.040 174.933 174.900 0.123 0.000 1.341 130 G CA -0.536 44.714 45.100 0.250 0.000 0.880 130 G HN 1.636 nan 8.290 nan 0.000 0.566 131 G N -1.689 107.064 108.800 -0.078 0.000 2.349 131 G HA2 0.771 4.731 3.960 -0.000 0.000 0.294 131 G HA3 0.771 4.731 3.960 -0.000 0.000 0.294 131 G C -0.831 173.983 174.900 -0.144 0.000 1.380 131 G CA 0.204 45.283 45.100 -0.036 0.000 0.811 131 G HN 2.207 nan 8.290 nan 0.000 0.519 132 I N -2.218 118.325 120.570 -0.046 0.000 2.934 132 I HA 0.802 4.972 4.170 -0.000 0.000 0.306 132 I C -0.875 175.241 176.117 -0.002 0.000 1.110 132 I CA -1.336 59.953 61.300 -0.018 0.000 1.019 132 I CB 1.903 39.939 38.000 0.059 0.000 1.227 132 I HN 0.397 nan 8.210 nan 0.000 0.434 133 L N 3.616 124.855 121.223 0.026 0.000 2.461 133 L HA 0.714 5.054 4.340 -0.000 0.000 0.272 133 L C 0.364 177.296 176.870 0.103 0.000 1.197 133 L CA 0.427 55.297 54.840 0.051 0.000 0.836 133 L CB 0.837 42.933 42.059 0.061 0.000 1.105 133 L HN 0.974 nan 8.230 nan 0.000 0.477 134 A N 2.276 125.193 122.820 0.162 0.000 2.612 134 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 134 A C -1.517 176.356 177.584 0.481 0.000 1.075 134 A CA -0.111 52.114 52.037 0.312 0.000 0.680 134 A CB 1.411 20.568 19.000 0.261 0.000 1.279 134 A HN 0.893 nan 8.150 nan 0.000 0.411 135 A N 1.623 124.728 122.820 0.475 0.000 2.359 135 A HA 0.855 5.175 4.320 -0.000 0.000 0.303 135 A C -3.079 174.548 177.584 0.072 0.000 1.066 135 A CA -1.768 50.410 52.037 0.236 0.000 0.730 135 A CB 0.984 20.009 19.000 0.043 0.000 1.211 135 A HN 0.455 nan 8.150 nan 0.000 0.439 136 P HA 0.164 nan 4.420 nan 0.000 0.268 136 P C -0.156 176.982 177.300 -0.270 0.000 1.205 136 P CA -0.041 62.565 63.100 -0.825 0.000 0.771 136 P CB 0.571 31.683 31.700 -0.978 0.000 0.858 137 V N 5.397 125.198 119.914 -0.188 0.000 2.479 137 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 137 V C 1.552 177.602 176.094 -0.074 0.000 1.031 137 V CA 0.570 62.861 62.300 -0.015 0.000 1.038 137 V CB 0.137 31.951 31.823 -0.014 0.000 0.981 137 V HN 0.496 nan 8.190 nan 0.000 0.478 138 R N 2.344 122.822 120.500 -0.038 0.000 2.404 138 R HA 0.185 4.525 4.340 -0.000 0.000 0.237 138 R C 0.437 176.725 176.300 -0.021 0.000 0.907 138 R CA -0.035 56.035 56.100 -0.049 0.000 1.063 138 R CB -0.130 30.137 30.300 -0.056 0.000 1.134 138 R HN 0.907 nan 8.270 nan 0.000 0.529 139 D N -0.388 120.014 120.400 0.003 0.000 2.570 139 D HA 0.192 4.832 4.640 -0.000 0.000 0.266 139 D C -0.050 176.256 176.300 0.010 0.000 1.182 139 D CA -0.312 53.693 54.000 0.010 0.000 1.088 139 D CB 0.065 40.878 40.800 0.022 0.000 1.186 139 D HN -0.082 nan 8.370 nan 0.000 0.618 140 T N -2.863 111.699 114.554 0.014 0.000 2.863 140 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 140 T C -0.042 174.667 174.700 0.016 0.000 1.009 140 T CA -0.912 61.195 62.100 0.013 0.000 0.989 140 T CB 1.096 69.970 68.868 0.010 0.000 1.004 140 T HN 0.386 nan 8.240 nan 0.000 0.455 141 M N 2.372 121.981 119.600 0.015 0.000 2.535 141 M HA 0.553 5.032 4.480 -0.000 0.000 0.314 141 M C -0.728 175.577 176.300 0.007 0.000 1.153 141 M CA -1.028 54.278 55.300 0.011 0.000 0.924 141 M CB 2.361 34.965 32.600 0.007 0.000 1.710 141 M HN 0.451 nan 8.290 nan 0.000 0.451 142 K N 1.760 122.153 120.400 -0.012 0.000 2.316 142 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 142 K C -1.019 175.529 176.600 -0.087 0.000 0.934 142 K CA -0.842 55.422 56.287 -0.039 0.000 0.802 142 K CB 2.277 34.754 32.500 -0.037 0.000 1.171 142 K HN 0.489 nan 8.250 nan 0.000 0.426 143 R N 1.054 121.436 120.500 -0.196 0.000 2.294 143 R HA 0.498 4.837 4.340 -0.000 0.000 0.319 143 R C -0.774 175.365 176.300 -0.267 0.000 0.984 143 R CA -0.229 55.708 56.100 -0.272 0.000 0.861 143 R CB 0.900 30.899 30.300 -0.501 0.000 1.104 143 R HN 0.761 nan 8.270 nan 0.000 0.451 144 A N 3.616 126.346 122.820 -0.150 0.000 2.351 144 A HA 0.289 4.609 4.320 -0.000 0.000 0.257 144 A C -0.450 177.075 177.584 -0.098 0.000 1.087 144 A CA -0.482 51.492 52.037 -0.106 0.000 0.798 144 A CB 0.160 19.124 19.000 -0.060 0.000 1.033 144 A HN 0.863 nan 8.150 nan 0.000 0.488 145 E N 1.096 121.257 120.200 -0.066 0.000 2.398 145 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 145 E C -2.283 174.302 176.600 -0.026 0.000 1.046 145 E CA -1.294 55.083 56.400 -0.037 0.000 0.908 145 E CB -0.051 29.637 29.700 -0.020 0.000 0.963 145 E HN 0.364 nan 8.360 nan 0.000 0.431 146 P HA -0.024 nan 4.420 nan 0.000 0.262 146 P C 0.319 177.615 177.300 -0.007 0.000 1.199 146 P CA 0.861 63.957 63.100 -0.007 0.000 0.763 146 P CB 0.344 32.045 31.700 0.002 0.000 0.790 147 G N 0.925 109.720 108.800 -0.008 0.000 2.179 147 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.257 147 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.257 147 G C 0.192 175.088 174.900 -0.008 0.000 1.010 147 G CA 0.544 45.640 45.100 -0.007 0.000 0.736 147 G HN 0.882 nan 8.290 nan 0.000 0.513 148 K N -0.556 119.837 120.400 -0.011 0.000 2.469 148 K HA 0.744 5.063 4.320 -0.000 0.000 0.254 148 K C -0.085 176.506 176.600 -0.015 0.000 0.939 148 K CA -0.461 55.819 56.287 -0.011 0.000 0.812 148 K CB 0.783 33.276 32.500 -0.010 0.000 1.301 148 K HN 0.165 nan 8.250 nan 0.000 0.433 149 N N 1.109 119.801 118.700 -0.013 0.000 3.209 149 N HA 0.396 5.136 4.740 -0.000 0.000 0.309 149 N C -0.859 174.641 175.510 -0.016 0.000 1.384 149 N CA 0.146 53.187 53.050 -0.015 0.000 1.173 149 N CB 1.000 39.480 38.487 -0.011 0.000 1.460 149 N HN 0.816 nan 8.380 nan 0.000 0.534 150 A N 0.478 123.286 122.820 -0.021 0.000 2.386 150 A HA 0.592 4.912 4.320 -0.000 0.000 0.311 150 A C 0.081 177.644 177.584 -0.034 0.000 1.068 150 A CA -0.656 51.368 52.037 -0.020 0.000 0.743 150 A CB 1.302 20.294 19.000 -0.014 0.000 1.258 150 A HN 0.301 nan 8.150 nan 0.000 0.429 151 I N 2.266 122.816 120.570 -0.033 0.000 2.533 151 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 151 I C 1.420 177.504 176.117 -0.056 0.000 1.109 151 I CA 0.080 61.349 61.300 -0.052 0.000 1.412 151 I CB 1.463 39.444 38.000 -0.033 0.000 1.396 151 I HN 0.849 nan 8.210 nan 0.000 0.543 152 A N 6.284 129.033 122.820 -0.118 0.000 1.850 152 A HA 0.058 4.377 4.320 -0.000 0.000 0.212 152 A C 0.467 178.037 177.584 -0.023 0.000 1.208 152 A CA 1.210 53.190 52.037 -0.095 0.000 0.609 152 A CB -0.190 18.707 19.000 -0.172 0.000 0.860 152 A HN 0.905 nan 8.150 nan 0.000 0.448 153 H N -4.309 114.764 119.070 0.004 0.000 2.967 153 H HA 0.567 5.123 4.556 -0.000 0.000 0.318 153 H C -0.923 174.408 175.328 0.004 0.000 1.375 153 H CA -0.408 55.643 56.048 0.004 0.000 1.132 153 H CB 0.070 29.835 29.762 0.004 0.000 1.848 153 H HN -0.074 nan 8.280 nan 0.000 0.524 154 T N 1.490 116.162 114.554 0.198 0.000 2.869 154 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 154 T C -0.050 174.773 174.700 0.206 0.000 0.987 154 T CA -0.586 61.591 62.100 0.128 0.000 1.109 154 T CB 0.762 69.675 68.868 0.076 0.000 0.932 154 T HN 0.398 nan 8.240 nan 0.000 0.518 155 V N 3.648 123.642 119.914 0.133 0.000 2.439 155 V HA 0.173 4.293 4.120 -0.000 0.000 0.282 155 V C 0.506 176.641 176.094 0.069 0.000 1.039 155 V CA -0.880 61.498 62.300 0.130 0.000 0.913 155 V CB 1.507 33.384 31.823 0.091 0.000 0.983 155 V HN 0.833 nan 8.190 nan 0.000 0.460 156 D N 4.180 124.613 120.400 0.055 0.000 2.450 156 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 156 D C 1.308 177.624 176.300 0.027 0.000 1.162 156 D CA 0.022 54.042 54.000 0.033 0.000 0.879 156 D CB 0.761 41.576 40.800 0.026 0.000 1.163 156 D HN 0.669 nan 8.370 nan 0.000 0.472 157 R N 2.437 122.946 120.500 0.014 0.000 2.300 157 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 157 R C -0.188 176.105 176.300 -0.013 0.000 0.920 157 R CA -0.477 55.621 56.100 -0.003 0.000 1.046 157 R CB -0.076 30.215 30.300 -0.015 0.000 0.984 157 R HN 0.139 nan 8.270 nan 0.000 0.493 158 N N 1.829 120.532 118.700 0.004 0.000 2.468 158 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 158 N C 0.625 176.166 175.510 0.050 0.000 1.199 158 N CA 1.429 54.487 53.050 0.013 0.000 0.928 158 N CB 1.109 39.609 38.487 0.021 0.000 1.059 158 N HN 0.464 nan 8.380 nan 0.000 0.467 159 G N 0.763 109.606 108.800 0.073 0.000 2.168 159 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.257 159 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.257 159 G C -0.192 174.875 174.900 0.279 0.000 0.997 159 G CA 0.104 45.334 45.100 0.217 0.000 0.708 159 G HN 0.514 nan 8.290 nan 0.000 0.520 160 L N -0.070 121.211 121.223 0.096 0.000 2.282 160 L HA 0.871 5.211 4.340 -0.000 0.000 0.288 160 L C -0.523 176.360 176.870 0.022 0.000 1.033 160 L CA -1.380 53.531 54.840 0.119 0.000 0.807 160 L CB 0.470 42.548 42.059 0.032 0.000 1.209 160 L HN 0.148 nan 8.230 nan 0.000 0.423 161 W N 3.467 124.788 121.300 0.034 0.000 2.936 161 W HA 0.443 5.103 4.660 -0.001 0.000 0.338 161 W C -0.322 176.225 176.519 0.046 0.000 1.121 161 W CA -0.482 56.909 57.345 0.076 0.000 1.209 161 W CB 1.031 30.540 29.460 0.082 0.000 1.420 161 W HN 0.369 nan 8.180 nan 0.000 0.516 162 H N 1.798 121.026 119.070 0.263 0.000 2.690 162 H HA 0.442 4.997 4.556 -0.000 0.000 0.314 162 H C 0.015 175.469 175.328 0.211 0.000 1.069 162 H CA -0.103 56.055 56.048 0.184 0.000 1.436 162 H CB 1.097 30.934 29.762 0.126 0.000 1.462 162 H HN 0.508 nan 8.280 nan 0.000 0.511 163 A N 5.654 128.618 122.820 0.241 0.000 2.409 163 A HA 0.382 4.702 4.320 -0.000 0.000 0.267 163 A C 0.212 177.907 177.584 0.185 0.000 1.127 163 A CA -0.388 51.766 52.037 0.195 0.000 0.795 163 A CB 0.149 19.235 19.000 0.143 0.000 1.061 163 A HN 0.641 nan 8.150 nan 0.000 0.502 164 L N 1.317 122.641 121.223 0.169 0.000 2.585 164 L HA 0.766 5.106 4.340 -0.000 0.000 0.260 164 L C 0.820 177.770 176.870 0.134 0.000 1.085 164 L CA -0.703 54.223 54.840 0.143 0.000 0.913 164 L CB 1.528 43.669 42.059 0.136 0.000 1.638 164 L HN 0.813 nan 8.230 nan 0.000 0.531 165 T N -3.169 111.476 114.554 0.153 0.000 2.883 165 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 165 T C -2.894 171.979 174.700 0.289 0.000 1.117 165 T CA -1.983 60.239 62.100 0.203 0.000 1.006 165 T CB 2.043 71.021 68.868 0.183 0.000 1.191 165 T HN 0.127 nan 8.240 nan 0.000 0.508 166 P HA 0.291 nan 4.420 nan 0.000 0.273 166 P C -0.868 176.487 177.300 0.092 0.000 1.250 166 P CA -0.454 62.753 63.100 0.178 0.000 0.793 166 P CB 0.300 32.020 31.700 0.032 0.000 1.011 167 Q N 0.638 120.493 119.800 0.093 0.000 2.325 167 Q HA 0.467 4.807 4.340 -0.000 0.000 0.270 167 Q C -1.394 174.489 176.000 -0.195 0.000 1.020 167 Q CA -0.386 55.396 55.803 -0.035 0.000 0.785 167 Q CB 1.898 30.757 28.738 0.202 0.000 1.259 167 Q HN 0.438 nan 8.270 nan 0.000 0.452 168 F N 3.728 123.235 119.950 -0.738 0.000 2.449 168 F HA 0.612 5.139 4.527 -0.000 0.000 0.342 168 F C -1.530 173.891 175.800 -0.633 0.000 1.127 168 F CA -0.632 57.097 58.000 -0.452 0.000 0.975 168 F CB 0.773 39.662 39.000 -0.185 0.000 1.146 168 F HN 0.471 nan 8.300 nan 0.000 0.444 169 F N 4.593 124.446 119.950 -0.162 0.000 2.643 169 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 169 F C -2.466 172.791 175.800 -0.906 0.000 1.096 169 F CA -2.566 55.173 58.000 -0.435 0.000 0.953 169 F CB 1.547 40.382 39.000 -0.276 0.000 1.345 169 F HN 0.257 nan 8.300 nan 0.000 0.468 170 P HA 0.121 nan 4.420 nan 0.000 0.268 170 P C 0.410 177.380 177.300 -0.550 0.000 1.204 170 P CA -0.009 62.327 63.100 -1.273 0.000 0.768 170 P CB 0.858 31.913 31.700 -1.074 0.000 0.842 171 R N 3.408 123.663 120.500 -0.408 0.000 2.080 171 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 171 R C 1.882 178.099 176.300 -0.138 0.000 1.137 171 R CA 1.979 57.968 56.100 -0.185 0.000 0.943 171 R CB -0.287 29.939 30.300 -0.123 0.000 0.846 171 R HN 0.528 nan 8.270 nan 0.000 0.431 172 E N -0.029 120.065 120.200 -0.176 0.000 2.072 172 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 172 E C 2.018 178.560 176.600 -0.097 0.000 0.985 172 E CA 0.998 57.324 56.400 -0.124 0.000 0.801 172 E CB -0.079 29.535 29.700 -0.143 0.000 0.750 172 E HN 0.278 nan 8.360 nan 0.000 0.452 173 L N 0.862 121.964 121.223 -0.202 0.000 2.012 173 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 173 L C 2.280 179.024 176.870 -0.210 0.000 1.073 173 L CA 1.485 56.180 54.840 -0.241 0.000 0.748 173 L CB -0.676 41.142 42.059 -0.402 0.000 0.891 173 L HN 0.307 nan 8.230 nan 0.000 0.431 174 L N -0.764 120.333 121.223 -0.210 0.000 2.017 174 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 174 L C 2.695 179.500 176.870 -0.107 0.000 1.073 174 L CA 2.242 56.960 54.840 -0.204 0.000 0.745 174 L CB -1.168 40.821 42.059 -0.117 0.000 0.894 174 L HN 0.563 nan 8.230 nan 0.000 0.432 175 H N -0.364 118.633 119.070 -0.123 0.000 2.289 175 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 175 H C 1.669 176.954 175.328 -0.072 0.000 1.091 175 H CA 2.348 58.346 56.048 -0.084 0.000 1.274 175 H CB -0.137 29.582 29.762 -0.072 0.000 1.364 175 H HN 0.409 nan 8.280 nan 0.000 0.490 176 D N 0.025 120.479 120.400 0.089 0.000 2.117 176 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 176 D C 2.575 178.849 176.300 -0.043 0.000 0.987 176 D CA 1.216 55.248 54.000 0.053 0.000 0.829 176 D CB -1.015 39.841 40.800 0.093 0.000 0.961 176 D HN 0.380 nan 8.370 nan 0.000 0.460 177 C N 0.310 119.578 119.300 -0.053 0.000 2.446 177 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 177 C C 2.742 177.694 174.990 -0.063 0.000 1.275 177 C CA 0.187 59.188 59.018 -0.028 0.000 1.727 177 C CB -1.233 26.475 27.740 -0.053 0.000 2.010 177 C HN 0.268 nan 8.230 nan 0.000 0.486 178 L N 0.594 121.735 121.223 -0.136 0.000 2.083 178 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 178 L C 2.796 179.574 176.870 -0.154 0.000 1.083 178 L CA 2.015 56.769 54.840 -0.144 0.000 0.752 178 L CB -0.882 41.082 42.059 -0.158 0.000 0.899 178 L HN 0.394 nan 8.230 nan 0.000 0.433 179 T N -0.952 113.474 114.554 -0.213 0.000 2.737 179 T HA -0.164 4.185 4.350 -0.000 0.000 0.265 179 T C 2.049 176.696 174.700 -0.090 0.000 1.038 179 T CA 1.020 63.006 62.100 -0.190 0.000 1.144 179 T CB -0.148 68.555 68.868 -0.274 0.000 0.866 179 T HN 0.245 nan 8.240 nan 0.000 0.434 180 R N 0.814 121.290 120.500 -0.041 0.000 2.083 180 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 180 R C 2.840 179.159 176.300 0.032 0.000 1.137 180 R CA 1.415 57.536 56.100 0.034 0.000 0.951 180 R CB -0.624 29.735 30.300 0.099 0.000 0.851 180 R HN 0.391 nan 8.270 nan 0.000 0.434 181 A N 1.199 124.008 122.820 -0.019 0.000 1.892 181 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 181 A C 2.216 179.677 177.584 -0.205 0.000 1.188 181 A CA 1.384 53.294 52.037 -0.211 0.000 0.631 181 A CB -0.608 18.263 19.000 -0.216 0.000 0.822 181 A HN 0.208 nan 8.150 nan 0.000 0.447 182 L N -0.558 120.586 121.223 -0.132 0.000 2.027 182 L HA -0.174 4.165 4.340 -0.000 0.000 0.206 182 L C 2.235 179.055 176.870 -0.083 0.000 1.074 182 L CA 1.243 56.017 54.840 -0.109 0.000 0.745 182 L CB -0.624 41.379 42.059 -0.092 0.000 0.898 182 L HN 0.337 nan 8.230 nan 0.000 0.433 183 N N 0.246 118.909 118.700 -0.061 0.000 2.289 183 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 183 N C 1.210 176.704 175.510 -0.027 0.000 1.016 183 N CA 1.137 54.166 53.050 -0.036 0.000 0.872 183 N CB -0.106 38.370 38.487 -0.019 0.000 0.973 183 N HN 0.470 nan 8.380 nan 0.000 0.433 184 E N -0.658 119.523 120.200 -0.033 0.000 2.476 184 E HA 0.231 4.581 4.350 -0.000 0.000 0.196 184 E C 0.401 176.961 176.600 -0.067 0.000 1.029 184 E CA -0.151 56.240 56.400 -0.014 0.000 0.896 184 E CB 0.259 30.006 29.700 0.078 0.000 1.012 184 E HN 0.232 nan 8.360 nan 0.000 0.475 185 G N 1.822 110.561 108.800 -0.101 0.000 2.323 185 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 185 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 185 G C 0.229 175.029 174.900 -0.167 0.000 1.040 185 G CA 0.234 45.267 45.100 -0.111 0.000 0.942 185 G HN 0.419 nan 8.290 nan 0.000 0.506 186 A N -0.090 122.547 122.820 -0.305 0.000 2.354 186 A HA 0.761 5.080 4.320 -0.000 0.000 0.269 186 A C 0.862 178.276 177.584 -0.283 0.000 1.109 186 A CA 0.784 52.555 52.037 -0.445 0.000 0.800 186 A CB 0.784 19.118 19.000 -1.110 0.000 1.045 186 A HN 1.605 nan 8.150 nan 0.000 0.489 187 T N 3.018 117.454 114.554 -0.197 0.000 2.727 187 T HA 0.532 4.881 4.350 -0.000 0.000 0.298 187 T C -0.120 174.514 174.700 -0.110 0.000 0.942 187 T CA -0.375 61.653 62.100 -0.120 0.000 0.997 187 T CB -1.126 67.700 68.868 -0.070 0.000 0.917 187 T HN 0.635 nan 8.240 nan 0.000 0.487 188 I N 2.395 122.904 120.570 -0.103 0.000 2.910 188 I HA 0.727 4.897 4.170 -0.000 0.000 0.310 188 I C 0.751 176.844 176.117 -0.039 0.000 1.043 188 I CA -1.113 60.143 61.300 -0.073 0.000 1.053 188 I CB 2.172 40.115 38.000 -0.095 0.000 1.242 188 I HN 0.607 nan 8.210 nan 0.000 0.452 189 T N -1.378 113.166 114.554 -0.017 0.000 3.447 189 T HA 0.207 4.557 4.350 -0.000 0.000 0.218 189 T C 0.275 174.982 174.700 0.012 0.000 0.972 189 T CA 0.240 62.340 62.100 0.001 0.000 1.264 189 T CB -0.579 68.297 68.868 0.014 0.000 1.284 189 T HN 0.784 nan 8.240 nan 0.000 0.361 190 D N 1.110 121.530 120.400 0.032 0.000 2.478 190 D HA 0.362 5.002 4.640 -0.000 0.000 0.263 190 D C 0.766 177.094 176.300 0.046 0.000 1.153 190 D CA -0.616 53.417 54.000 0.056 0.000 1.038 190 D CB 0.704 41.559 40.800 0.091 0.000 1.120 190 D HN 0.155 nan 8.370 nan 0.000 0.564 191 E N -0.339 119.914 120.200 0.088 0.000 2.150 191 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 191 E C 1.917 178.470 176.600 -0.078 0.000 0.985 191 E CA 1.662 58.072 56.400 0.018 0.000 0.814 191 E CB -0.548 29.251 29.700 0.165 0.000 0.752 191 E HN 0.553 nan 8.360 nan 0.000 0.466 192 A N 0.807 123.710 122.820 0.138 0.000 1.933 192 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 192 A C 2.297 179.892 177.584 0.020 0.000 1.175 192 A CA 1.953 54.068 52.037 0.129 0.000 0.628 192 A CB -0.845 18.301 19.000 0.244 0.000 0.814 192 A HN 0.355 nan 8.150 nan 0.000 0.444 193 S N 0.181 115.897 115.700 0.027 0.000 2.399 193 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 193 S C 2.052 176.660 174.600 0.014 0.000 1.022 193 S CA 1.355 59.569 58.200 0.023 0.000 0.983 193 S CB -0.626 62.587 63.200 0.023 0.000 0.803 193 S HN 0.882 nan 8.310 nan 0.000 0.480 194 A N 2.358 125.157 122.820 -0.036 0.000 1.873 194 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 194 A C 2.344 179.927 177.584 -0.003 0.000 1.186 194 A CA 1.345 53.364 52.037 -0.029 0.000 0.616 194 A CB -0.811 18.126 19.000 -0.106 0.000 0.823 194 A HN 0.482 nan 8.150 nan 0.000 0.442 195 L N -0.048 121.108 121.223 -0.112 0.000 2.042 195 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 195 L C 2.446 179.350 176.870 0.058 0.000 1.076 195 L CA 2.263 57.075 54.840 -0.047 0.000 0.749 195 L CB -1.571 40.367 42.059 -0.201 0.000 0.893 195 L HN 0.552 nan 8.230 nan 0.000 0.432 196 E N -1.140 119.058 120.200 -0.004 0.000 2.058 196 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 196 E C 2.082 178.648 176.600 -0.055 0.000 0.997 196 E CA 1.512 57.872 56.400 -0.067 0.000 0.801 196 E CB -0.364 29.324 29.700 -0.020 0.000 0.746 196 E HN 0.456 nan 8.360 nan 0.000 0.450 197 Y N 0.531 120.782 120.300 -0.082 0.000 2.193 197 Y HA -0.287 4.263 4.550 -0.000 0.000 0.285 197 Y C 1.849 177.691 175.900 -0.096 0.000 1.166 197 Y CA 1.279 59.333 58.100 -0.077 0.000 1.181 197 Y CB -0.065 38.358 38.460 -0.062 0.000 0.976 197 Y HN 0.066 nan 8.280 nan 0.000 0.520 198 C N 0.616 119.838 119.300 -0.131 0.000 2.576 198 C HA 0.352 4.812 4.460 -0.000 0.000 0.267 198 C C 1.799 176.508 174.990 -0.469 0.000 1.364 198 C CA 0.894 59.779 59.018 -0.222 0.000 1.723 198 C CB -1.114 26.676 27.740 0.082 0.000 1.778 198 C HN 0.929 nan 8.230 nan 0.000 0.572 199 G N -0.433 108.084 108.800 -0.471 0.000 2.144 199 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 199 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 199 G C -0.169 174.300 174.900 -0.719 0.000 0.988 199 G CA -0.409 44.342 45.100 -0.581 0.000 0.659 199 G HN 0.388 nan 8.290 nan 0.000 0.522 200 F N -0.261 119.505 119.950 -0.306 0.000 2.457 200 F HA 0.763 5.290 4.527 -0.001 0.000 0.330 200 F C 0.805 176.268 175.800 -0.562 0.000 1.069 200 F CA -0.814 57.016 58.000 -0.285 0.000 1.009 200 F CB 1.258 40.176 39.000 -0.137 0.000 1.276 200 F HN 0.044 nan 8.300 nan 0.000 0.492 201 H N -0.241 118.966 119.070 0.228 0.000 2.448 201 H HA 0.332 4.888 4.556 -0.000 0.000 0.237 201 H C -2.438 172.965 175.328 0.126 0.000 1.391 201 H CA -1.750 54.375 56.048 0.129 0.000 1.477 201 H CB 0.072 29.881 29.762 0.078 0.000 1.520 201 H HN 0.199 nan 8.280 nan 0.000 0.502 202 P HA -0.040 nan 4.420 nan 0.000 0.268 202 P C 0.057 177.425 177.300 0.112 0.000 1.208 202 P CA -0.191 63.026 63.100 0.196 0.000 0.777 202 P CB 0.843 32.728 31.700 0.309 0.000 0.875 203 Q N 1.091 120.936 119.800 0.075 0.000 2.373 203 Q HA 0.215 4.555 4.340 -0.000 0.000 0.255 203 Q C -0.276 175.675 176.000 -0.081 0.000 0.980 203 Q CA 0.075 55.876 55.803 -0.004 0.000 0.882 203 Q CB 0.402 29.145 28.738 0.007 0.000 1.249 203 Q HN 0.428 nan 8.270 nan 0.000 0.438 204 L N 2.032 123.130 121.223 -0.209 0.000 2.262 204 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 204 L C -0.441 176.254 176.870 -0.291 0.000 1.035 204 L CA -0.694 53.919 54.840 -0.379 0.000 0.820 204 L CB 1.163 42.691 42.059 -0.886 0.000 1.204 204 L HN 0.177 nan 8.230 nan 0.000 0.424 205 V N 3.142 122.966 119.914 -0.150 0.000 2.350 205 V HA 0.148 4.267 4.120 -0.000 0.000 0.276 205 V C 0.389 176.494 176.094 0.017 0.000 1.028 205 V CA -0.659 61.606 62.300 -0.059 0.000 0.860 205 V CB 1.389 33.191 31.823 -0.035 0.000 0.990 205 V HN 0.711 nan 8.190 nan 0.000 0.453 206 E N 3.586 123.846 120.200 0.100 0.000 2.366 206 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 206 E C 0.350 177.033 176.600 0.137 0.000 1.015 206 E CA 0.090 56.644 56.400 0.257 0.000 0.906 206 E CB 0.772 30.674 29.700 0.337 0.000 0.979 206 E HN 0.835 nan 8.360 nan 0.000 0.443 207 G N 3.700 112.582 108.800 0.136 0.000 2.685 207 G HA2 0.388 4.348 3.960 -0.000 0.000 0.298 207 G HA3 0.388 4.348 3.960 -0.000 0.000 0.298 207 G C -0.926 173.992 174.900 0.031 0.000 1.277 207 G CA -0.967 44.170 45.100 0.063 0.000 0.986 207 G HN 0.553 nan 8.290 nan 0.000 0.487 208 R N -0.216 120.272 120.500 -0.020 0.000 2.570 208 R HA 0.316 4.656 4.340 -0.000 0.000 0.277 208 R C 1.279 177.535 176.300 -0.074 0.000 1.039 208 R CA 0.386 56.445 56.100 -0.069 0.000 1.065 208 R CB 0.977 31.206 30.300 -0.119 0.000 0.964 208 R HN 0.515 nan 8.270 nan 0.000 0.428 209 A N 2.473 125.231 122.820 -0.103 0.000 2.168 209 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 209 A C 1.082 178.565 177.584 -0.168 0.000 1.152 209 A CA 1.244 53.207 52.037 -0.123 0.000 0.716 209 A CB -0.251 18.673 19.000 -0.127 0.000 0.794 209 A HN 0.857 nan 8.150 nan 0.000 0.465 210 D N -0.655 119.567 120.400 -0.296 0.000 2.336 210 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 210 D C 0.360 176.463 176.300 -0.328 0.000 1.061 210 D CA -0.005 53.628 54.000 -0.613 0.000 0.875 210 D CB -0.748 39.237 40.800 -1.358 0.000 0.904 210 D HN 0.227 nan 8.370 nan 0.000 0.525 211 N N 1.443 120.067 118.700 -0.126 0.000 3.245 211 N HA 0.076 4.816 4.740 -0.000 0.000 0.296 211 N C 0.013 175.548 175.510 0.041 0.000 1.254 211 N CA -0.498 52.550 53.050 -0.003 0.000 1.190 211 N CB -0.696 37.811 38.487 0.033 0.000 1.460 211 N HN 0.432 nan 8.380 nan 0.000 0.538 212 I N -2.155 118.457 120.570 0.070 0.000 2.886 212 I HA 0.362 4.532 4.170 -0.000 0.000 0.299 212 I C 0.286 176.457 176.117 0.089 0.000 1.044 212 I CA -0.928 60.432 61.300 0.099 0.000 1.310 212 I CB 0.905 39.008 38.000 0.171 0.000 1.441 212 I HN 0.027 nan 8.210 nan 0.000 0.578 213 K N 3.551 123.995 120.400 0.074 0.000 2.213 213 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 213 K C -1.221 175.411 176.600 0.054 0.000 1.002 213 K CA -0.690 55.628 56.287 0.051 0.000 0.868 213 K CB 1.615 34.139 32.500 0.041 0.000 1.093 213 K HN 0.618 nan 8.250 nan 0.000 0.454 214 V N 5.021 124.962 119.914 0.046 0.000 2.356 214 V HA 0.057 4.176 4.120 -0.000 0.000 0.258 214 V C 1.051 177.169 176.094 0.040 0.000 1.065 214 V CA 0.094 62.421 62.300 0.046 0.000 0.935 214 V CB 0.414 32.264 31.823 0.046 0.000 1.061 214 V HN 1.076 nan 8.190 nan 0.000 0.484 215 T N 1.621 116.199 114.554 0.041 0.000 2.954 215 T HA 0.324 4.674 4.350 -0.000 0.000 0.252 215 T C 0.757 175.479 174.700 0.036 0.000 0.983 215 T CA -0.264 61.858 62.100 0.037 0.000 0.941 215 T CB 0.638 69.527 68.868 0.035 0.000 1.141 215 T HN 0.359 nan 8.240 nan 0.000 0.500 216 R N 1.160 121.681 120.500 0.035 0.000 2.888 216 R HA 0.463 4.803 4.340 -0.000 0.000 0.266 216 R C -2.136 174.182 176.300 0.030 0.000 1.020 216 R CA -2.457 53.661 56.100 0.030 0.000 0.963 216 R CB 1.393 31.708 30.300 0.024 0.000 1.197 216 R HN -0.081 nan 8.270 nan 0.000 0.481 217 P HA -0.177 nan 4.420 nan 0.000 0.218 217 P C 0.718 178.029 177.300 0.018 0.000 1.148 217 P CA 1.381 64.497 63.100 0.027 0.000 0.822 217 P CB 0.293 32.007 31.700 0.025 0.000 0.784 218 E N -0.084 120.122 120.200 0.011 0.000 2.358 218 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 218 E C 0.990 177.588 176.600 -0.004 0.000 1.010 218 E CA 0.788 57.187 56.400 -0.001 0.000 0.856 218 E CB -0.932 28.763 29.700 -0.008 0.000 0.795 218 E HN 0.208 nan 8.360 nan 0.000 0.504 219 D N 1.118 121.525 120.400 0.011 0.000 2.264 219 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 219 D C 1.959 178.269 176.300 0.017 0.000 0.966 219 D CA 0.381 54.392 54.000 0.018 0.000 0.864 219 D CB -0.124 40.698 40.800 0.036 0.000 0.933 219 D HN 0.165 nan 8.370 nan 0.000 0.499 220 L N 0.950 122.184 121.223 0.018 0.000 2.017 220 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 220 L C 2.162 179.037 176.870 0.008 0.000 1.073 220 L CA 1.640 56.493 54.840 0.021 0.000 0.745 220 L CB -0.544 41.533 42.059 0.030 0.000 0.894 220 L HN -0.024 nan 8.230 nan 0.000 0.432 221 A N -0.967 121.851 122.820 -0.003 0.000 1.930 221 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 221 A C 2.324 179.891 177.584 -0.028 0.000 1.175 221 A CA 1.652 53.683 52.037 -0.010 0.000 0.627 221 A CB -0.833 18.154 19.000 -0.021 0.000 0.815 221 A HN 0.486 nan 8.150 nan 0.000 0.443 222 L N -0.665 120.516 121.223 -0.071 0.000 2.017 222 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 222 L C 2.912 179.687 176.870 -0.159 0.000 1.073 222 L CA 1.535 56.271 54.840 -0.174 0.000 0.745 222 L CB -0.523 41.437 42.059 -0.165 0.000 0.894 222 L HN 0.440 nan 8.230 nan 0.000 0.432 223 A N -0.323 122.489 122.820 -0.015 0.000 1.902 223 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 223 A C 2.149 179.753 177.584 0.034 0.000 1.181 223 A CA 1.943 54.022 52.037 0.070 0.000 0.623 223 A CB -0.603 18.430 19.000 0.054 0.000 0.818 223 A HN 0.611 nan 8.150 nan 0.000 0.443 224 E N -1.131 119.073 120.200 0.006 0.000 2.051 224 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 224 E C 1.796 178.409 176.600 0.021 0.000 0.991 224 E CA 1.453 57.853 56.400 0.000 0.000 0.799 224 E CB -0.337 29.374 29.700 0.017 0.000 0.748 224 E HN 0.613 nan 8.360 nan 0.000 0.449 225 F N 0.286 120.170 119.950 -0.110 0.000 2.091 225 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 225 F C 1.864 177.649 175.800 -0.026 0.000 1.103 225 F CA 1.879 59.810 58.000 -0.115 0.000 1.228 225 F CB -0.391 38.466 39.000 -0.239 0.000 0.984 225 F HN 0.112 nan 8.300 nan 0.000 0.477 226 Y N -0.104 120.174 120.300 -0.038 0.000 2.224 226 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 226 Y C 2.469 178.275 175.900 -0.157 0.000 1.146 226 Y CA 0.768 58.791 58.100 -0.128 0.000 1.182 226 Y CB -0.273 38.206 38.460 0.032 0.000 0.983 226 Y HN 0.110 nan 8.280 nan 0.000 0.524 227 L N -0.667 120.579 121.223 0.038 0.000 2.056 227 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 227 L C 2.282 179.122 176.870 -0.051 0.000 1.078 227 L CA 1.531 56.357 54.840 -0.023 0.000 0.749 227 L CB -0.730 41.271 42.059 -0.096 0.000 0.901 227 L HN 0.220 nan 8.230 nan 0.000 0.433 228 T N -0.762 113.737 114.554 -0.092 0.000 2.881 228 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 228 T C 0.486 175.103 174.700 -0.137 0.000 1.068 228 T CA 0.289 62.327 62.100 -0.102 0.000 1.131 228 T CB 0.001 68.803 68.868 -0.111 0.000 0.871 228 T HN 0.248 nan 8.240 nan 0.000 0.479 229 R N 0.000 120.378 120.500 -0.203 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 229 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535