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 3e2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKX XXXXXXXXXX XHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 D N 0.849 121.262 120.400 0.022 0.000 2.178 2 D HA -0.127 4.513 4.640 0.001 0.000 0.201 2 D C 1.414 177.727 176.300 0.022 0.000 0.980 2 D CA 2.035 56.049 54.000 0.022 0.000 0.842 2 D CB -0.319 40.489 40.800 0.014 0.000 0.948 2 D HN 0.653 nan 8.370 nan 0.000 0.472 3 K N -0.408 119.999 120.400 0.012 0.000 2.103 3 K HA 0.030 4.350 4.320 0.001 0.000 0.204 3 K C 2.217 178.812 176.600 -0.009 0.000 1.052 3 K CA 0.420 56.706 56.287 -0.002 0.000 0.945 3 K CB 0.202 32.693 32.500 -0.014 0.000 0.722 3 K HN 0.137 nan 8.250 nan 0.000 0.443 4 I N 1.427 122.004 120.570 0.011 0.000 2.286 4 I HA -0.201 3.969 4.170 0.001 0.000 0.245 4 I C 2.223 178.404 176.117 0.106 0.000 1.104 4 I CA 1.342 62.649 61.300 0.012 0.000 1.397 4 I CB -0.709 37.329 38.000 0.064 0.000 1.072 4 I HN 0.161 nan 8.210 nan 0.000 0.417 5 K N 0.732 121.217 120.400 0.141 0.000 2.057 5 K HA -0.260 4.061 4.320 0.001 0.000 0.207 5 K C 2.174 178.856 176.600 0.138 0.000 1.049 5 K CA 1.555 57.949 56.287 0.177 0.000 0.931 5 K CB 0.051 32.610 32.500 0.099 0.000 0.714 5 K HN 0.098 nan 8.250 nan 0.000 0.440 6 Q N 1.005 120.848 119.800 0.071 0.000 2.119 6 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 6 Q C 1.938 177.959 176.000 0.035 0.000 0.972 6 Q CA 1.141 56.975 55.803 0.051 0.000 0.847 6 Q CB -0.149 28.604 28.738 0.025 0.000 0.903 6 Q HN 0.415 nan 8.270 nan 0.000 0.433 7 L N -0.734 120.479 121.223 -0.018 0.000 1.989 7 L HA -0.176 4.164 4.340 0.001 0.000 0.211 7 L C 1.761 178.590 176.870 -0.069 0.000 1.071 7 L CA 1.407 56.185 54.840 -0.103 0.000 0.749 7 L CB -0.304 41.619 42.059 -0.227 0.000 0.890 7 L HN 0.267 nan 8.230 nan 0.000 0.431 8 F N 0.028 119.995 119.950 0.028 0.000 2.126 8 F HA -0.248 4.279 4.527 0.000 0.000 0.299 8 F C 2.574 178.426 175.800 0.088 0.000 1.096 8 F CA 1.374 59.404 58.000 0.049 0.000 1.255 8 F CB -1.033 37.981 39.000 0.023 0.000 0.997 8 F HN 0.179 nan 8.300 nan 0.000 0.479 9 A N 0.001 122.972 122.820 0.251 0.000 1.902 9 A HA -0.194 4.127 4.320 0.001 0.000 0.217 9 A C 2.065 179.777 177.584 0.213 0.000 1.181 9 A CA 1.918 54.076 52.037 0.201 0.000 0.623 9 A CB -0.776 18.301 19.000 0.129 0.000 0.818 9 A HN 0.347 nan 8.150 nan 0.000 0.443 10 N N 0.384 119.173 118.700 0.149 0.000 2.188 10 N HA -0.150 4.590 4.740 0.001 0.000 0.184 10 N C 1.662 177.281 175.510 0.182 0.000 1.018 10 N CA 1.308 54.434 53.050 0.127 0.000 0.858 10 N CB -0.622 37.892 38.487 0.045 0.000 0.989 10 N HN 0.723 nan 8.380 nan 0.000 0.426 11 N N -0.336 118.472 118.700 0.180 0.000 2.142 11 N HA -0.210 4.530 4.740 0.001 0.000 0.186 11 N C 1.716 177.450 175.510 0.373 0.000 1.023 11 N CA 0.832 54.030 53.050 0.247 0.000 0.852 11 N CB -0.170 38.424 38.487 0.180 0.000 0.998 11 N HN 0.254 nan 8.380 nan 0.000 0.424 12 Y N 1.815 122.240 120.300 0.208 0.000 2.133 12 Y HA -0.093 4.458 4.550 0.000 0.000 0.287 12 Y C 2.784 178.762 175.900 0.130 0.000 1.134 12 Y CA 1.876 60.071 58.100 0.159 0.000 1.133 12 Y CB -0.525 38.009 38.460 0.123 0.000 0.987 12 Y HN 0.043 nan 8.280 nan 0.000 0.502 13 S N -0.153 115.674 115.700 0.212 0.000 2.359 13 S HA -0.282 4.188 4.470 0.001 0.000 0.224 13 S C 1.582 176.216 174.600 0.057 0.000 1.035 13 S CA 1.547 59.804 58.200 0.096 0.000 1.018 13 S CB -1.052 62.235 63.200 0.146 0.000 0.876 13 S HN 0.782 nan 8.310 nan 0.000 0.448 14 W N 2.540 123.823 121.300 -0.028 0.000 2.335 14 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 14 W C 2.451 178.927 176.519 -0.070 0.000 1.213 14 W CA 1.464 58.786 57.345 -0.039 0.000 1.274 14 W CB -0.774 28.673 29.460 -0.022 0.000 1.148 14 W HN 0.241 nan 8.180 nan 0.000 0.498 15 A N 0.017 122.714 122.820 -0.205 0.000 1.902 15 A HA -0.237 4.083 4.320 0.001 0.000 0.217 15 A C 1.953 179.252 177.584 -0.475 0.000 1.181 15 A CA 1.815 53.542 52.037 -0.516 0.000 0.623 15 A CB -0.844 18.055 19.000 -0.169 0.000 0.818 15 A HN 0.414 nan 8.150 nan 0.000 0.443 16 Q N -0.597 118.955 119.800 -0.413 0.000 2.119 16 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 16 Q C 2.183 178.022 176.000 -0.267 0.000 0.972 16 Q CA 1.546 57.135 55.803 -0.357 0.000 0.847 16 Q CB -0.504 27.988 28.738 -0.409 0.000 0.903 16 Q HN 0.778 nan 8.270 nan 0.000 0.433 17 R N -0.061 120.292 120.500 -0.246 0.000 2.115 17 R HA -0.065 4.275 4.340 0.001 0.000 0.230 17 R C 1.950 178.109 176.300 -0.236 0.000 1.111 17 R CA 0.892 56.881 56.100 -0.185 0.000 0.976 17 R CB 0.075 30.307 30.300 -0.114 0.000 0.870 17 R HN 0.147 nan 8.270 nan 0.000 0.445 18 M N 1.016 120.380 119.600 -0.393 0.000 2.117 18 M HA -0.068 4.413 4.480 0.001 0.000 0.262 18 M C 0.899 177.045 176.300 -0.256 0.000 1.065 18 M CA 1.471 56.540 55.300 -0.385 0.000 1.114 18 M CB -0.614 31.596 32.600 -0.651 0.000 1.361 18 M HN -0.010 nan 8.290 nan 0.000 0.408 33 Q N 3.089 122.564 119.800 -0.543 0.000 2.280 33 Q HA 0.392 4.733 4.340 0.001 0.000 0.259 33 Q C -1.267 174.445 176.000 -0.480 0.000 0.964 33 Q CA -0.548 55.025 55.803 -0.384 0.000 0.844 33 Q CB 1.747 30.401 28.738 -0.141 0.000 1.334 33 Q HN 0.717 nan 8.270 nan 0.000 0.423 34 T N 6.639 120.925 114.554 -0.446 0.000 2.834 34 T HA 0.352 4.703 4.350 0.001 0.000 0.298 34 T C -2.373 171.992 174.700 -0.558 0.000 0.966 34 T CA -0.703 61.143 62.100 -0.423 0.000 1.141 34 T CB 0.377 69.062 68.868 -0.305 0.000 0.905 34 T HN 0.446 nan 8.240 nan 0.000 0.535 35 P HA 0.269 nan 4.420 nan 0.000 0.280 35 P C 0.197 177.257 177.300 -0.399 0.000 1.244 35 P CA -0.396 62.538 63.100 -0.276 0.000 0.784 35 P CB 0.606 32.262 31.700 -0.075 0.000 0.913 36 H N 0.879 119.972 119.070 0.039 0.000 2.986 36 H HA 0.222 4.778 4.556 0.000 0.000 0.267 36 H C -0.210 174.957 175.328 -0.268 0.000 1.072 36 H CA 0.422 56.368 56.048 -0.169 0.000 1.202 36 H CB 0.271 29.842 29.762 -0.319 0.000 1.535 36 H HN 0.459 nan 8.280 nan 0.000 0.522 37 Y N 0.288 120.746 120.300 0.264 0.000 2.492 37 Y HA 0.329 4.879 4.550 0.001 0.000 0.346 37 Y C -0.573 175.491 175.900 0.273 0.000 0.997 37 Y CA -1.333 56.935 58.100 0.281 0.000 1.025 37 Y CB 2.128 40.770 38.460 0.304 0.000 1.263 37 Y HN -0.180 nan 8.280 nan 0.000 0.454 38 L N 3.859 125.323 121.223 0.402 0.000 2.275 38 L HA 0.402 4.742 4.340 0.001 0.000 0.288 38 L C -1.188 175.885 176.870 0.338 0.000 1.046 38 L CA -0.674 54.394 54.840 0.380 0.000 0.805 38 L CB 0.549 42.785 42.059 0.295 0.000 1.193 38 L HN 0.771 nan 8.230 nan 0.000 0.426 39 W N 8.253 129.634 121.300 0.135 0.000 2.376 39 W HA 0.460 5.120 4.660 0.001 0.000 0.312 39 W C -1.411 175.139 176.519 0.052 0.000 1.060 39 W CA -0.893 56.485 57.345 0.055 0.000 1.221 39 W CB 1.424 30.894 29.460 0.017 0.000 1.281 39 W HN 0.420 nan 8.180 nan 0.000 0.456 40 I N 7.040 127.537 120.570 -0.122 0.000 2.371 40 I HA 0.362 4.532 4.170 0.001 0.000 0.282 40 I C 0.708 176.783 176.117 -0.069 0.000 1.031 40 I CA -0.244 61.068 61.300 0.019 0.000 1.180 40 I CB 0.747 38.764 38.000 0.027 0.000 1.336 40 I HN 0.395 nan 8.210 nan 0.000 0.467 41 G N 4.183 113.070 108.800 0.146 0.000 3.016 41 G HA2 0.492 4.453 3.960 0.001 0.000 0.270 41 G HA3 0.492 4.453 3.960 0.001 0.000 0.270 41 G C -1.457 173.524 174.900 0.135 0.000 1.352 41 G CA -0.466 44.751 45.100 0.194 0.000 1.060 41 G HN 0.555 nan 8.290 nan 0.000 0.538 42 C N -0.367 119.019 119.300 0.143 0.000 2.355 42 C HA 0.614 5.075 4.460 0.001 0.000 0.332 42 C C 2.096 177.109 174.990 0.039 0.000 1.255 42 C CA -0.143 58.955 59.018 0.133 0.000 1.792 42 C CB 0.861 28.777 27.740 0.294 0.000 2.300 42 C HN 0.693 nan 8.230 nan 0.000 0.515 43 S N 2.706 118.417 115.700 0.018 0.000 2.387 43 S HA -0.157 4.314 4.470 0.001 0.000 0.230 43 S C 1.408 175.995 174.600 -0.021 0.000 1.035 43 S CA 2.092 60.273 58.200 -0.032 0.000 1.014 43 S CB -0.185 62.983 63.200 -0.054 0.000 0.836 43 S HN 0.867 nan 8.310 nan 0.000 0.466 44 D N 1.770 122.196 120.400 0.043 0.000 2.097 44 D HA -0.061 4.579 4.640 0.001 0.000 0.195 44 D C 1.278 177.529 176.300 -0.081 0.000 0.989 44 D CA 0.867 54.898 54.000 0.052 0.000 0.827 44 D CB -0.852 40.075 40.800 0.211 0.000 0.966 44 D HN 0.500 nan 8.370 nan 0.000 0.456 45 S N 0.824 116.339 115.700 -0.310 0.000 2.817 45 S HA -0.141 4.330 4.470 0.001 0.000 0.333 45 S C 0.978 175.415 174.600 -0.270 0.000 1.227 45 S CA 0.140 57.935 58.200 -0.675 0.000 1.027 45 S CB 0.850 63.708 63.200 -0.571 0.000 0.732 45 S HN 0.167 nan 8.310 nan 0.000 0.499 46 R N 2.415 122.806 120.500 -0.182 0.000 2.103 46 R HA 0.180 4.520 4.340 0.001 0.000 0.212 46 R C 0.051 176.289 176.300 -0.103 0.000 1.107 46 R CA 0.547 56.594 56.100 -0.088 0.000 1.025 46 R CB -0.082 30.211 30.300 -0.013 0.000 0.929 46 R HN 0.589 nan 8.270 nan 0.000 0.456 47 V N 4.552 124.407 119.914 -0.099 0.000 2.470 47 V HA 0.117 4.237 4.120 0.001 0.000 0.276 47 V C -2.109 173.803 176.094 -0.304 0.000 1.040 47 V CA -1.441 60.751 62.300 -0.181 0.000 1.008 47 V CB 0.793 32.509 31.823 -0.179 0.000 0.990 47 V HN 0.104 nan 8.190 nan 0.000 0.477 48 P HA 0.148 nan 4.420 nan 0.000 0.268 48 P C 0.663 177.703 177.300 -0.434 0.000 1.205 48 P CA -0.033 62.878 63.100 -0.315 0.000 0.771 48 P CB 0.834 32.381 31.700 -0.254 0.000 0.858 49 A N 3.127 125.596 122.820 -0.585 0.000 1.940 49 A HA -0.234 4.087 4.320 0.001 0.000 0.219 49 A C 1.882 179.060 177.584 -0.676 0.000 1.176 49 A CA 1.720 53.205 52.037 -0.920 0.000 0.631 49 A CB -0.959 16.960 19.000 -1.801 0.000 0.814 49 A HN 0.546 nan 8.150 nan 0.000 0.446 50 E N -0.401 119.517 120.200 -0.471 0.000 2.106 50 E HA -0.139 4.211 4.350 0.001 0.000 0.192 50 E C 1.998 178.461 176.600 -0.227 0.000 0.984 50 E CA 1.461 57.679 56.400 -0.302 0.000 0.806 50 E CB -0.115 29.462 29.700 -0.205 0.000 0.750 50 E HN 0.583 nan 8.360 nan 0.000 0.458 51 K N 0.755 121.018 120.400 -0.229 0.000 1.984 51 K HA -0.053 4.267 4.320 0.001 0.000 0.209 51 K C 1.966 178.470 176.600 -0.160 0.000 1.046 51 K CA 1.006 57.195 56.287 -0.164 0.000 0.934 51 K CB -0.590 31.814 32.500 -0.160 0.000 0.717 51 K HN 0.155 nan 8.250 nan 0.000 0.438 52 L N 0.583 121.658 121.223 -0.246 0.000 2.021 52 L HA -0.228 4.112 4.340 0.001 0.000 0.215 52 L C 1.763 178.558 176.870 -0.126 0.000 1.074 52 L CA 2.394 57.094 54.840 -0.233 0.000 0.760 52 L CB -0.563 41.199 42.059 -0.495 0.000 0.889 52 L HN 0.573 nan 8.230 nan 0.000 0.433 53 T N -4.438 109.999 114.554 -0.195 0.000 3.086 53 T HA -0.004 4.346 4.350 0.001 0.000 0.250 53 T C 0.919 175.560 174.700 -0.098 0.000 1.074 53 T CA 0.209 62.230 62.100 -0.131 0.000 0.988 53 T CB -0.713 68.028 68.868 -0.211 0.000 0.988 53 T HN 0.540 nan 8.240 nan 0.000 0.530 54 N N 1.077 119.719 118.700 -0.095 0.000 2.696 54 N HA -0.141 4.599 4.740 0.001 0.000 0.271 54 N C -0.816 174.669 175.510 -0.043 0.000 0.997 54 N CA -0.071 52.945 53.050 -0.058 0.000 0.801 54 N CB -0.867 37.605 38.487 -0.024 0.000 0.913 54 N HN 0.574 nan 8.380 nan 0.000 0.557 55 L N 0.622 121.809 121.223 -0.061 0.000 2.304 55 L HA 0.445 4.785 4.340 0.001 0.000 0.268 55 L C 0.490 177.357 176.870 -0.005 0.000 1.010 55 L CA -0.970 53.860 54.840 -0.018 0.000 0.813 55 L CB 1.249 43.294 42.059 -0.025 0.000 1.315 55 L HN 0.149 nan 8.230 nan 0.000 0.445 56 E N 1.091 121.310 120.200 0.032 0.000 2.331 56 E HA 0.234 4.585 4.350 0.001 0.000 0.272 56 E C -2.313 174.302 176.600 0.025 0.000 1.036 56 E CA -1.828 54.590 56.400 0.030 0.000 0.864 56 E CB 0.476 30.203 29.700 0.045 0.000 1.035 56 E HN 0.242 nan 8.360 nan 0.000 0.408 57 P HA -0.086 nan 4.420 nan 0.000 0.263 57 P C 0.670 177.982 177.300 0.021 0.000 1.175 57 P CA 1.063 64.171 63.100 0.014 0.000 0.761 57 P CB 0.381 32.098 31.700 0.028 0.000 0.794 58 G N 2.320 111.135 108.800 0.024 0.000 2.213 58 G HA2 -0.257 3.704 3.960 0.001 0.000 0.236 58 G HA3 -0.257 3.704 3.960 0.001 0.000 0.236 58 G C 1.110 176.029 174.900 0.032 0.000 0.991 58 G CA -0.073 45.042 45.100 0.025 0.000 0.629 58 G HN 0.525 nan 8.290 nan 0.000 0.517 59 E N -0.042 120.200 120.200 0.070 0.000 2.150 59 E HA 0.028 4.378 4.350 0.001 0.000 0.193 59 E C 1.144 177.906 176.600 0.270 0.000 0.985 59 E CA 0.674 57.175 56.400 0.168 0.000 0.814 59 E CB 0.057 29.916 29.700 0.265 0.000 0.752 59 E HN 0.577 nan 8.360 nan 0.000 0.466 60 L N 1.131 122.467 121.223 0.189 0.000 2.295 60 L HA 0.303 4.643 4.340 0.001 0.000 0.285 60 L C -0.274 176.753 176.870 0.261 0.000 1.035 60 L CA -0.811 54.168 54.840 0.232 0.000 0.806 60 L CB 0.753 42.847 42.059 0.058 0.000 1.214 60 L HN -0.110 nan 8.230 nan 0.000 0.426 61 F N 3.999 124.041 119.950 0.154 0.000 2.410 61 F HA 0.548 5.076 4.527 0.001 0.000 0.349 61 F C -0.381 175.530 175.800 0.184 0.000 1.117 61 F CA -0.572 57.510 58.000 0.135 0.000 1.104 61 F CB 1.252 40.322 39.000 0.117 0.000 1.122 61 F HN 0.022 nan 8.300 nan 0.000 0.483 62 V N 5.994 125.762 119.914 -0.243 0.000 2.487 62 V HA 0.277 4.397 4.120 0.001 0.000 0.298 62 V C -1.137 174.893 176.094 -0.107 0.000 1.028 62 V CA -0.777 61.484 62.300 -0.065 0.000 0.860 62 V CB 1.467 33.260 31.823 -0.051 0.000 0.991 62 V HN 0.765 nan 8.190 nan 0.000 0.427 63 H N 4.783 123.827 119.070 -0.045 0.000 2.505 63 H HA 0.666 5.222 4.556 0.001 0.000 0.338 63 H C -0.480 174.874 175.328 0.043 0.000 1.057 63 H CA -0.522 55.508 56.048 -0.030 0.000 1.202 63 H CB 1.092 30.851 29.762 -0.005 0.000 1.466 63 H HN 0.550 nan 8.280 nan 0.000 0.499 64 R N 3.796 124.014 120.500 -0.471 0.000 2.534 64 R HA 0.307 4.647 4.340 0.001 0.000 0.301 64 R C -0.915 175.111 176.300 -0.455 0.000 0.961 64 R CA -1.015 54.898 56.100 -0.311 0.000 0.871 64 R CB 1.492 31.699 30.300 -0.155 0.000 1.170 64 R HN 0.910 nan 8.270 nan 0.000 0.446 65 N N -0.962 117.622 118.700 -0.194 0.000 2.902 65 N HA 0.199 4.939 4.740 0.001 0.000 0.268 65 N C -1.176 174.376 175.510 0.069 0.000 1.450 65 N CA -0.825 52.178 53.050 -0.078 0.000 0.819 65 N CB 0.862 39.435 38.487 0.145 0.000 1.540 65 N HN 0.090 nan 8.380 nan 0.000 0.545 66 V N 0.388 120.352 119.914 0.083 0.000 2.439 66 V HA 0.482 4.603 4.120 0.001 0.000 0.271 66 V C 1.002 177.319 176.094 0.372 0.000 1.040 66 V CA 0.520 62.926 62.300 0.175 0.000 1.002 66 V CB -0.489 31.373 31.823 0.065 0.000 1.000 66 V HN 1.213 nan 8.190 nan 0.000 0.477 67 A N 5.348 128.309 122.820 0.235 0.000 2.969 67 A HA -0.181 4.139 4.320 0.001 0.000 0.252 67 A C 0.879 178.556 177.584 0.155 0.000 1.377 67 A CA 0.610 52.753 52.037 0.176 0.000 0.859 67 A CB -2.206 16.886 19.000 0.153 0.000 1.077 67 A HN 1.983 nan 8.150 nan 0.000 0.671 68 N N -1.575 117.233 118.700 0.180 0.000 2.686 68 N HA -0.238 4.502 4.740 0.001 0.000 0.261 68 N C -0.287 175.286 175.510 0.106 0.000 1.001 68 N CA 1.623 54.758 53.050 0.143 0.000 0.764 68 N CB -1.444 37.105 38.487 0.104 0.000 0.898 68 N HN 0.923 nan 8.380 nan 0.000 0.544 69 Q N 0.005 119.894 119.800 0.148 0.000 2.230 69 Q HA 0.525 4.865 4.340 0.001 0.000 0.253 69 Q C -0.124 175.869 176.000 -0.011 0.000 0.919 69 Q CA -0.822 54.983 55.803 0.002 0.000 0.908 69 Q CB 2.188 30.823 28.738 -0.170 0.000 1.245 69 Q HN 0.239 nan 8.270 nan 0.000 0.437 70 V N 4.373 124.221 119.914 -0.110 0.000 2.257 70 V HA 0.296 4.417 4.120 0.001 0.000 0.269 70 V C -0.120 175.812 176.094 -0.270 0.000 1.040 70 V CA -0.343 61.874 62.300 -0.138 0.000 0.813 70 V CB 0.224 31.986 31.823 -0.102 0.000 1.065 70 V HN 0.645 nan 8.190 nan 0.000 0.457 71 I N 3.923 124.277 120.570 -0.360 0.000 2.441 71 I HA 0.260 4.431 4.170 0.001 0.000 0.287 71 I C 1.738 177.668 176.117 -0.311 0.000 1.049 71 I CA -0.417 60.549 61.300 -0.556 0.000 1.381 71 I CB 0.974 38.491 38.000 -0.805 0.000 1.409 71 I HN 0.589 nan 8.210 nan 0.000 0.523 72 H N 3.332 122.273 119.070 -0.215 0.000 2.362 72 H HA -0.159 4.398 4.556 0.001 0.000 0.294 72 H C 1.584 176.839 175.328 -0.121 0.000 1.113 72 H CA 2.117 58.078 56.048 -0.146 0.000 1.253 72 H CB -0.464 29.236 29.762 -0.103 0.000 1.363 72 H HN 0.672 nan 8.280 nan 0.000 0.494 73 T N -1.722 112.847 114.554 0.025 0.000 3.228 73 T HA 0.100 4.450 4.350 0.001 0.000 0.278 73 T C 0.036 174.763 174.700 0.046 0.000 1.014 73 T CA -0.437 61.682 62.100 0.032 0.000 0.904 73 T CB 0.089 69.001 68.868 0.073 0.000 1.110 73 T HN -0.008 nan 8.240 nan 0.000 0.541 74 D N 0.902 121.306 120.400 0.006 0.000 2.352 74 D HA 0.232 4.873 4.640 0.001 0.000 0.245 74 D C 0.514 176.873 176.300 0.098 0.000 1.224 74 D CA -1.151 52.904 54.000 0.092 0.000 0.879 74 D CB 0.024 40.879 40.800 0.090 0.000 1.057 74 D HN 0.200 nan 8.370 nan 0.000 0.491 75 F N 3.627 123.602 119.950 0.043 0.000 2.216 75 F HA -0.175 4.352 4.527 0.000 0.000 0.300 75 F C 2.037 177.843 175.800 0.010 0.000 1.085 75 F CA 0.824 58.836 58.000 0.021 0.000 1.326 75 F CB 0.099 39.114 39.000 0.026 0.000 1.027 75 F HN 0.404 nan 8.300 nan 0.000 0.497 76 N N 0.167 119.020 118.700 0.254 0.000 2.028 76 N HA -0.246 4.495 4.740 0.001 0.000 0.194 76 N C 2.229 177.724 175.510 -0.025 0.000 1.050 76 N CA 1.921 55.067 53.050 0.159 0.000 0.848 76 N CB -1.122 37.480 38.487 0.190 0.000 1.038 76 N HN 0.412 nan 8.380 nan 0.000 0.423 77 C N 0.862 120.078 119.300 -0.140 0.000 2.432 77 C HA 0.080 4.541 4.460 0.001 0.000 0.277 77 C C 2.958 177.826 174.990 -0.203 0.000 1.249 77 C CA 0.258 59.044 59.018 -0.385 0.000 1.725 77 C CB -1.434 26.144 27.740 -0.269 0.000 2.028 77 C HN 0.517 nan 8.230 nan 0.000 0.477 78 L N 1.217 122.353 121.223 -0.146 0.000 2.079 78 L HA -0.130 4.210 4.340 0.001 0.000 0.210 78 L C 2.847 179.623 176.870 -0.156 0.000 1.081 78 L CA 2.279 57.014 54.840 -0.174 0.000 0.752 78 L CB -0.552 41.359 42.059 -0.247 0.000 0.896 78 L HN 0.627 nan 8.230 nan 0.000 0.433 79 S N -1.423 114.202 115.700 -0.124 0.000 2.406 79 S HA -0.106 4.364 4.470 0.001 0.000 0.228 79 S C 1.837 176.480 174.600 0.071 0.000 1.020 79 S CA 0.884 59.065 58.200 -0.033 0.000 0.965 79 S CB -0.613 62.644 63.200 0.094 0.000 0.798 79 S HN 0.193 nan 8.310 nan 0.000 0.488 80 V N 1.896 121.851 119.914 0.067 0.000 2.343 80 V HA -0.123 3.998 4.120 0.001 0.000 0.247 80 V C 2.653 178.872 176.094 0.209 0.000 1.051 80 V CA 1.563 63.985 62.300 0.204 0.000 1.036 80 V CB -0.851 31.023 31.823 0.085 0.000 0.654 80 V HN 0.448 nan 8.190 nan 0.000 0.451 81 V N -0.056 119.888 119.914 0.051 0.000 2.343 81 V HA -0.283 3.837 4.120 0.001 0.000 0.247 81 V C 2.527 178.622 176.094 0.002 0.000 1.051 81 V CA 2.219 64.527 62.300 0.012 0.000 1.036 81 V CB -0.696 31.087 31.823 -0.067 0.000 0.654 81 V HN 0.570 nan 8.190 nan 0.000 0.451 82 Q N -0.719 119.079 119.800 -0.003 0.000 2.119 82 Q HA -0.241 4.100 4.340 0.001 0.000 0.201 82 Q C 2.209 178.240 176.000 0.052 0.000 0.972 82 Q CA 2.003 57.799 55.803 -0.012 0.000 0.847 82 Q CB -0.274 28.443 28.738 -0.035 0.000 0.903 82 Q HN 0.744 nan 8.270 nan 0.000 0.433 83 Y N 0.580 120.866 120.300 -0.024 0.000 2.184 83 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 83 Y C 2.167 178.001 175.900 -0.110 0.000 1.129 83 Y CA 1.566 59.642 58.100 -0.040 0.000 1.144 83 Y CB -0.661 37.812 38.460 0.023 0.000 0.995 83 Y HN 0.146 nan 8.280 nan 0.000 0.513 84 A N -0.484 122.247 122.820 -0.147 0.000 1.883 84 A HA -0.156 4.164 4.320 0.001 0.000 0.217 84 A C 2.336 179.797 177.584 -0.204 0.000 1.186 84 A CA 2.387 54.270 52.037 -0.256 0.000 0.624 84 A CB -1.307 17.699 19.000 0.011 0.000 0.822 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 V N 0.224 120.062 119.914 -0.126 0.000 2.273 85 V HA -0.146 3.974 4.120 0.001 0.000 0.242 85 V C 2.093 178.111 176.094 -0.127 0.000 1.035 85 V CA 2.154 64.380 62.300 -0.124 0.000 1.013 85 V CB -0.749 30.996 31.823 -0.130 0.000 0.652 85 V HN 0.482 nan 8.190 nan 0.000 0.452 86 D N -0.330 120.005 120.400 -0.108 0.000 2.194 86 D HA -0.050 4.590 4.640 0.001 0.000 0.204 86 D C 1.937 178.179 176.300 -0.097 0.000 0.964 86 D CA 1.013 54.962 54.000 -0.084 0.000 0.846 86 D CB 0.118 40.888 40.800 -0.050 0.000 0.962 86 D HN 0.341 nan 8.370 nan 0.000 0.490 87 V N 0.290 120.112 119.914 -0.153 0.000 2.599 87 V HA 0.036 4.156 4.120 0.001 0.000 0.237 87 V C 2.290 178.213 176.094 -0.286 0.000 1.081 87 V CA 0.425 62.611 62.300 -0.189 0.000 1.107 87 V CB -0.177 31.545 31.823 -0.169 0.000 0.808 87 V HN 0.077 nan 8.190 nan 0.000 0.486 88 L N 0.029 120.980 121.223 -0.454 0.000 2.478 88 L HA 0.101 4.442 4.340 0.001 0.000 0.223 88 L C 0.869 177.594 176.870 -0.242 0.000 1.140 88 L CA 0.276 54.869 54.840 -0.412 0.000 0.842 88 L CB -0.304 41.389 42.059 -0.610 0.000 0.953 88 L HN 0.305 nan 8.230 nan 0.000 0.452 89 K N 0.163 120.449 120.400 -0.191 0.000 3.069 89 K HA -0.179 4.142 4.320 0.001 0.000 0.267 89 K C -0.054 176.482 176.600 -0.106 0.000 1.082 89 K CA 0.730 56.944 56.287 -0.122 0.000 0.782 89 K CB -2.446 30.002 32.500 -0.086 0.000 1.230 89 K HN 0.338 nan 8.250 nan 0.000 0.488 90 I N 1.206 121.701 120.570 -0.125 0.000 2.618 90 I HA -0.082 4.089 4.170 0.001 0.000 0.284 90 I C 1.652 177.719 176.117 -0.083 0.000 1.146 90 I CA 0.559 61.812 61.300 -0.078 0.000 1.425 90 I CB 0.391 38.359 38.000 -0.053 0.000 1.383 90 I HN 0.134 nan 8.210 nan 0.000 0.562 91 E N 4.379 124.500 120.200 -0.132 0.000 2.476 91 E HA 0.105 4.455 4.350 0.001 0.000 0.199 91 E C -0.523 175.822 176.600 -0.425 0.000 1.021 91 E CA 0.224 56.455 56.400 -0.281 0.000 0.907 91 E CB 0.376 29.844 29.700 -0.387 0.000 0.974 91 E HN 0.488 nan 8.360 nan 0.000 0.489 92 H N 0.023 119.143 119.070 0.083 0.000 2.782 92 H HA 0.394 4.951 4.556 0.001 0.000 0.347 92 H C -0.637 174.804 175.328 0.188 0.000 1.038 92 H CA -0.497 55.665 56.048 0.191 0.000 1.255 92 H CB 1.330 31.219 29.762 0.212 0.000 1.623 92 H HN -0.054 nan 8.280 nan 0.000 0.525 93 I N 4.615 125.349 120.570 0.273 0.000 2.433 93 I HA 0.356 4.527 4.170 0.001 0.000 0.292 93 I C -0.157 175.982 176.117 0.036 0.000 1.001 93 I CA -0.582 60.800 61.300 0.137 0.000 1.119 93 I CB 1.970 39.997 38.000 0.045 0.000 1.289 93 I HN 0.313 nan 8.210 nan 0.000 0.438 94 I N 6.799 127.275 120.570 -0.157 0.000 2.418 94 I HA 0.423 4.594 4.170 0.001 0.000 0.287 94 I C -0.441 175.299 176.117 -0.628 0.000 1.008 94 I CA -0.444 60.519 61.300 -0.561 0.000 1.104 94 I CB 1.998 39.417 38.000 -0.969 0.000 1.264 94 I HN 0.373 nan 8.210 nan 0.000 0.438 95 I N 5.652 125.908 120.570 -0.523 0.000 2.315 95 I HA 0.260 4.431 4.170 0.001 0.000 0.291 95 I C -0.406 175.449 176.117 -0.437 0.000 1.006 95 I CA -0.320 60.742 61.300 -0.397 0.000 1.265 95 I CB 1.373 39.257 38.000 -0.192 0.000 1.387 95 I HN 0.554 nan 8.210 nan 0.000 0.475 96 C N 6.438 125.489 119.300 -0.415 0.000 2.316 96 C HA 0.731 5.191 4.460 0.001 0.000 0.324 96 C C 0.841 175.885 174.990 0.091 0.000 1.226 96 C CA -0.323 58.602 59.018 -0.154 0.000 1.450 96 C CB -0.410 27.213 27.740 -0.196 0.000 2.123 96 C HN 0.958 nan 8.230 nan 0.000 0.454 97 G N 3.300 112.186 108.800 0.143 0.000 2.535 97 G HA2 0.642 4.602 3.960 0.001 0.000 0.282 97 G HA3 0.642 4.602 3.960 0.001 0.000 0.282 97 G C -0.837 174.274 174.900 0.351 0.000 1.350 97 G CA -0.115 45.103 45.100 0.197 0.000 1.039 97 G HN 1.095 nan 8.290 nan 0.000 0.509 98 H N -3.673 115.481 119.070 0.140 0.000 3.068 98 H HA 0.557 5.114 4.556 0.000 0.000 0.342 98 H C -0.131 175.241 175.328 0.073 0.000 1.284 98 H CA -0.492 55.662 56.048 0.177 0.000 1.181 98 H CB 0.557 30.484 29.762 0.275 0.000 1.898 98 H HN 0.700 nan 8.280 nan 0.000 0.540 99 T N -0.025 114.552 114.554 0.038 0.000 2.860 99 T HA 0.149 4.499 4.350 0.001 0.000 0.299 99 T C 0.292 174.967 174.700 -0.041 0.000 1.045 99 T CA -0.121 61.944 62.100 -0.058 0.000 1.071 99 T CB 0.054 68.901 68.868 -0.036 0.000 0.985 99 T HN 0.848 nan 8.240 nan 0.000 0.537 100 N N -1.492 117.173 118.700 -0.058 0.000 2.727 100 N HA -0.170 4.570 4.740 0.001 0.000 0.249 100 N C -0.040 175.466 175.510 -0.006 0.000 1.048 100 N CA 0.545 53.620 53.050 0.041 0.000 0.714 100 N CB -2.188 36.368 38.487 0.114 0.000 0.959 100 N HN 0.887 nan 8.380 nan 0.000 0.544 101 C N 0.040 119.160 119.300 -0.299 0.000 2.619 101 C HA 0.406 4.866 4.460 0.001 0.000 0.389 101 C C 2.340 177.276 174.990 -0.090 0.000 1.314 101 C CA 0.086 58.905 59.018 -0.331 0.000 1.678 101 C CB -0.644 26.779 27.740 -0.529 0.000 2.398 101 C HN 0.595 nan 8.230 nan 0.000 0.582 102 G N 4.738 113.599 108.800 0.102 0.000 2.440 102 G HA2 -0.105 3.855 3.960 0.001 0.000 0.218 102 G HA3 -0.105 3.855 3.960 0.001 0.000 0.218 102 G C 1.627 176.590 174.900 0.106 0.000 1.154 102 G CA 1.065 46.251 45.100 0.143 0.000 0.767 102 G HN 1.014 nan 8.290 nan 0.000 0.552 103 G N 1.099 109.949 108.800 0.083 0.000 2.446 103 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 103 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 103 G C 1.677 176.606 174.900 0.048 0.000 1.168 103 G CA 0.991 46.146 45.100 0.091 0.000 0.771 103 G HN 0.330 nan 8.290 nan 0.000 0.551 104 I N 0.571 121.110 120.570 -0.052 0.000 2.202 104 I HA -0.111 4.059 4.170 0.001 0.000 0.242 104 I C 2.509 178.564 176.117 -0.104 0.000 1.091 104 I CA 1.178 62.398 61.300 -0.133 0.000 1.368 104 I CB -1.310 36.522 38.000 -0.279 0.000 1.058 104 I HN 0.193 nan 8.210 nan 0.000 0.410 105 H N 1.064 120.109 119.070 -0.041 0.000 2.319 105 H HA -0.084 4.473 4.556 0.000 0.000 0.299 105 H C 2.300 177.637 175.328 0.015 0.000 1.092 105 H CA 1.655 57.689 56.048 -0.024 0.000 1.302 105 H CB -0.378 29.376 29.762 -0.015 0.000 1.373 105 H HN 0.312 nan 8.280 nan 0.000 0.497 106 A N 1.077 123.991 122.820 0.157 0.000 1.908 106 A HA -0.132 4.188 4.320 0.001 0.000 0.218 106 A C 2.719 180.376 177.584 0.122 0.000 1.181 106 A CA 2.009 54.120 52.037 0.124 0.000 0.627 106 A CB -0.900 18.168 19.000 0.113 0.000 0.818 106 A HN 0.455 nan 8.150 nan 0.000 0.445 107 A N -0.648 122.236 122.820 0.107 0.000 1.933 107 A HA -0.100 4.220 4.320 0.001 0.000 0.218 107 A C 2.224 179.912 177.584 0.175 0.000 1.175 107 A CA 1.794 53.900 52.037 0.115 0.000 0.628 107 A CB -0.507 18.537 19.000 0.072 0.000 0.814 107 A HN 0.560 nan 8.150 nan 0.000 0.444 108 M N -0.358 119.336 119.600 0.157 0.000 2.388 108 M HA 0.122 4.602 4.480 0.001 0.000 0.265 108 M C 1.367 177.860 176.300 0.321 0.000 1.088 108 M CA 0.436 55.908 55.300 0.286 0.000 1.134 108 M CB -0.483 32.118 32.600 0.002 0.000 1.384 108 M HN 0.383 nan 8.290 nan 0.000 0.447 109 A N 0.941 123.879 122.820 0.197 0.000 2.448 109 A HA -0.058 4.262 4.320 0.001 0.000 0.239 109 A C 0.631 178.303 177.584 0.147 0.000 1.080 109 A CA 0.166 52.296 52.037 0.154 0.000 0.779 109 A CB 0.115 19.180 19.000 0.108 0.000 1.026 109 A HN 0.254 nan 8.150 nan 0.000 0.499 110 D N 0.020 120.488 120.400 0.113 0.000 2.162 110 D HA 0.003 4.643 4.640 0.001 0.000 0.203 110 D C 0.348 176.692 176.300 0.073 0.000 0.967 110 D CA 0.841 54.895 54.000 0.089 0.000 0.840 110 D CB 0.063 40.905 40.800 0.069 0.000 0.972 110 D HN 0.359 nan 8.370 nan 0.000 0.482 111 K N 1.739 122.180 120.400 0.067 0.000 2.543 111 K HA -0.106 4.214 4.320 0.001 0.000 0.279 111 K C -0.408 176.227 176.600 0.059 0.000 1.001 111 K CA 0.273 56.593 56.287 0.056 0.000 1.088 111 K CB 0.261 32.792 32.500 0.052 0.000 0.863 111 K HN 0.107 nan 8.250 nan 0.000 0.488 112 D N 3.825 124.255 120.400 0.049 0.000 2.352 112 D HA 0.054 4.694 4.640 0.001 0.000 0.245 112 D C 0.777 177.105 176.300 0.046 0.000 1.224 112 D CA -0.022 54.007 54.000 0.049 0.000 0.879 112 D CB 0.359 41.184 40.800 0.041 0.000 1.057 112 D HN 0.348 nan 8.370 nan 0.000 0.491 113 L N 2.914 124.169 121.223 0.053 0.000 2.567 113 L HA 0.337 4.678 4.340 0.001 0.000 0.225 113 L C 1.548 178.445 176.870 0.044 0.000 1.119 113 L CA 0.192 55.061 54.840 0.048 0.000 0.871 113 L CB -0.521 41.572 42.059 0.057 0.000 1.036 113 L HN 0.684 nan 8.230 nan 0.000 0.459 114 G N 0.278 109.107 108.800 0.048 0.000 2.464 114 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 114 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 114 G C 0.160 175.093 174.900 0.055 0.000 1.186 114 G CA -0.077 45.049 45.100 0.043 0.000 1.010 114 G HN -0.058 nan 8.290 nan 0.000 0.585 115 L N 0.371 121.623 121.223 0.050 0.000 2.043 115 L HA 0.006 4.346 4.340 0.001 0.000 0.212 115 L C 2.748 179.675 176.870 0.096 0.000 1.075 115 L CA 3.149 58.027 54.840 0.063 0.000 0.752 115 L CB -0.651 41.434 42.059 0.043 0.000 0.891 115 L HN 0.815 nan 8.230 nan 0.000 0.432 116 I N -0.129 120.490 120.570 0.081 0.000 2.335 116 I HA -0.310 3.861 4.170 0.001 0.000 0.251 116 I C 2.076 178.307 176.117 0.191 0.000 1.129 116 I CA 1.340 62.712 61.300 0.119 0.000 1.402 116 I CB -0.645 37.398 38.000 0.071 0.000 1.069 116 I HN 0.381 nan 8.210 nan 0.000 0.424 117 N N 1.106 119.889 118.700 0.138 0.000 2.223 117 N HA -0.164 4.576 4.740 0.001 0.000 0.185 117 N C 1.535 177.127 175.510 0.135 0.000 1.016 117 N CA 1.180 54.307 53.050 0.130 0.000 0.863 117 N CB -0.543 37.999 38.487 0.092 0.000 0.983 117 N HN 0.492 nan 8.380 nan 0.000 0.429 118 N N -0.117 118.670 118.700 0.145 0.000 2.120 118 N HA -0.184 4.556 4.740 0.001 0.000 0.188 118 N C 1.617 177.243 175.510 0.194 0.000 1.024 118 N CA 0.591 53.719 53.050 0.131 0.000 0.852 118 N CB -0.402 38.166 38.487 0.134 0.000 1.003 118 N HN 0.479 nan 8.380 nan 0.000 0.424 119 W N 2.126 123.482 121.300 0.092 0.000 2.358 119 W HA -0.048 4.612 4.660 0.001 0.000 0.303 119 W C 1.285 177.906 176.519 0.170 0.000 1.208 119 W CA 0.716 58.153 57.345 0.154 0.000 1.274 119 W CB -0.061 29.459 29.460 0.101 0.000 1.138 119 W HN 0.015 nan 8.180 nan 0.000 0.515 120 L N 0.623 122.005 121.223 0.266 0.000 2.610 120 L HA -0.114 4.226 4.340 0.001 0.000 0.232 120 L C 2.273 179.165 176.870 0.037 0.000 1.149 120 L CA -0.009 54.915 54.840 0.139 0.000 0.872 120 L CB -0.699 41.466 42.059 0.177 0.000 0.992 120 L HN -0.059 nan 8.230 nan 0.000 0.447 121 L N -0.650 120.560 121.223 -0.022 0.000 2.191 121 L HA -0.198 4.142 4.340 0.001 0.000 0.212 121 L C 2.634 179.389 176.870 -0.193 0.000 1.103 121 L CA 0.830 55.602 54.840 -0.113 0.000 0.769 121 L CB -0.552 41.412 42.059 -0.158 0.000 0.908 121 L HN 0.432 nan 8.230 nan 0.000 0.438 122 H N -0.603 118.392 119.070 -0.124 0.000 2.423 122 H HA -0.075 4.482 4.556 0.001 0.000 0.297 122 H C 2.186 177.443 175.328 -0.119 0.000 1.075 122 H CA 1.066 57.019 56.048 -0.159 0.000 1.342 122 H CB 0.373 29.960 29.762 -0.292 0.000 1.395 122 H HN 0.256 nan 8.280 nan 0.000 0.530 123 I N 0.913 121.486 120.570 0.004 0.000 2.353 123 I HA -0.156 4.014 4.170 0.001 0.000 0.248 123 I C 2.407 178.517 176.117 -0.012 0.000 1.119 123 I CA 0.820 62.117 61.300 -0.004 0.000 1.417 123 I CB -0.733 37.266 38.000 -0.002 0.000 1.078 123 I HN 0.141 nan 8.210 nan 0.000 0.421 124 R N 0.698 121.166 120.500 -0.053 0.000 2.096 124 R HA -0.170 4.170 4.340 0.001 0.000 0.235 124 R C 1.786 177.811 176.300 -0.458 0.000 1.127 124 R CA 1.411 57.375 56.100 -0.225 0.000 0.968 124 R CB -0.269 29.911 30.300 -0.199 0.000 0.861 124 R HN 0.365 nan 8.270 nan 0.000 0.440 125 D N 0.748 121.046 120.400 -0.170 0.000 2.144 125 D HA -0.127 4.514 4.640 0.001 0.000 0.199 125 D C 1.883 178.212 176.300 0.049 0.000 0.984 125 D CA 1.067 55.054 54.000 -0.022 0.000 0.834 125 D CB -0.142 40.676 40.800 0.031 0.000 0.955 125 D HN 0.235 nan 8.370 nan 0.000 0.465 126 I N -0.139 120.471 120.570 0.067 0.000 2.315 126 I HA -0.217 3.953 4.170 0.001 0.000 0.248 126 I C 2.347 178.616 176.117 0.254 0.000 1.117 126 I CA 0.493 61.898 61.300 0.175 0.000 1.404 126 I CB -0.120 37.957 38.000 0.129 0.000 1.071 126 I HN 0.121 nan 8.210 nan 0.000 0.419 127 W N 2.124 123.353 121.300 -0.119 0.000 2.333 127 W HA -0.255 4.405 4.660 0.001 0.000 0.316 127 W C 2.269 178.788 176.519 -0.001 0.000 1.215 127 W CA 1.607 58.868 57.345 -0.141 0.000 1.278 127 W CB -0.890 28.345 29.460 -0.375 0.000 1.154 127 W HN 0.101 nan 8.180 nan 0.000 0.486 128 F N 0.916 121.017 119.950 0.253 0.000 2.234 128 F HA -0.075 4.452 4.527 0.001 0.000 0.299 128 F C 2.407 178.266 175.800 0.098 0.000 1.087 128 F CA 1.590 59.639 58.000 0.082 0.000 1.340 128 F CB -1.627 37.364 39.000 -0.016 0.000 1.031 128 F HN -0.088 nan 8.300 nan 0.000 0.500 129 K N -0.382 120.162 120.400 0.239 0.000 2.152 129 K HA -0.177 4.144 4.320 0.001 0.000 0.206 129 K C 0.791 177.324 176.600 -0.112 0.000 1.048 129 K CA 1.580 57.894 56.287 0.045 0.000 0.933 129 K CB -0.186 32.314 32.500 0.000 0.000 0.721 129 K HN 0.325 nan 8.250 nan 0.000 0.447 130 H N -1.430 117.766 119.070 0.209 0.000 2.467 130 H HA 0.140 4.697 4.556 0.001 0.000 0.275 130 H C 1.147 176.629 175.328 0.256 0.000 1.131 130 H CA 0.240 56.401 56.048 0.188 0.000 0.989 130 H CB 1.075 30.916 29.762 0.132 0.000 1.696 130 H HN 0.374 nan 8.280 nan 0.000 0.574 131 G N 0.047 109.066 108.800 0.365 0.000 2.408 131 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 131 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 131 G C 1.495 176.565 174.900 0.284 0.000 1.150 131 G CA 0.298 45.623 45.100 0.374 0.000 0.776 131 G HN 0.437 nan 8.290 nan 0.000 0.542 132 H N 0.199 119.361 119.070 0.153 0.000 2.319 132 H HA -0.026 4.530 4.556 0.001 0.000 0.299 132 H C 2.400 177.796 175.328 0.114 0.000 1.092 132 H CA 1.334 57.446 56.048 0.107 0.000 1.302 132 H CB -0.175 29.630 29.762 0.072 0.000 1.373 132 H HN 0.193 nan 8.280 nan 0.000 0.497 133 L N 0.981 122.376 121.223 0.286 0.000 1.976 133 L HA -0.180 4.160 4.340 0.001 0.000 0.209 133 L C 2.571 179.523 176.870 0.136 0.000 1.071 133 L CA 1.443 56.401 54.840 0.196 0.000 0.746 133 L CB -0.989 41.186 42.059 0.193 0.000 0.890 133 L HN 0.303 nan 8.230 nan 0.000 0.432 134 L N -0.224 121.108 121.223 0.181 0.000 2.265 134 L HA -0.126 4.214 4.340 0.001 0.000 0.215 134 L C 2.422 179.399 176.870 0.177 0.000 1.117 134 L CA 0.952 55.890 54.840 0.164 0.000 0.782 134 L CB -0.766 41.431 42.059 0.231 0.000 0.914 134 L HN 0.402 nan 8.230 nan 0.000 0.441 135 G N -0.748 108.146 108.800 0.156 0.000 2.603 135 G HA2 -0.094 3.867 3.960 0.001 0.000 0.214 135 G HA3 -0.094 3.867 3.960 0.001 0.000 0.214 135 G C 1.481 176.388 174.900 0.011 0.000 1.140 135 G CA -0.144 45.011 45.100 0.093 0.000 0.800 135 G HN 0.257 nan 8.290 nan 0.000 0.533 136 K N -0.509 119.880 120.400 -0.019 0.000 2.487 136 K HA 0.178 4.498 4.320 0.001 0.000 0.192 136 K C -0.165 176.442 176.600 0.011 0.000 1.027 136 K CA -0.238 56.034 56.287 -0.024 0.000 1.054 136 K CB 0.296 32.778 32.500 -0.030 0.000 0.824 136 K HN 0.199 nan 8.250 nan 0.000 0.510 137 L N 0.838 122.079 121.223 0.031 0.000 2.322 137 L HA 0.200 4.540 4.340 0.001 0.000 0.279 137 L C 0.030 176.920 176.870 0.032 0.000 1.036 137 L CA -0.243 54.613 54.840 0.026 0.000 0.807 137 L CB 1.746 43.818 42.059 0.021 0.000 1.226 137 L HN -0.158 nan 8.230 nan 0.000 0.433 138 S N 4.804 120.517 115.700 0.022 0.000 2.558 138 S HA 0.093 4.564 4.470 0.001 0.000 0.291 138 S C -1.570 173.050 174.600 0.033 0.000 1.306 138 S CA -0.643 57.572 58.200 0.025 0.000 1.056 138 S CB 0.587 63.797 63.200 0.016 0.000 0.836 138 S HN 0.590 nan 8.310 nan 0.000 0.504 139 P HA -0.164 nan 4.420 nan 0.000 0.216 139 P C 1.365 178.689 177.300 0.039 0.000 1.150 139 P CA 1.025 64.164 63.100 0.064 0.000 0.843 139 P CB -0.020 31.724 31.700 0.073 0.000 0.787 140 E N 0.445 120.660 120.200 0.026 0.000 2.418 140 E HA -0.155 4.196 4.350 0.001 0.000 0.197 140 E C 1.194 177.798 176.600 0.007 0.000 1.026 140 E CA 1.205 57.615 56.400 0.017 0.000 0.862 140 E CB -0.463 29.244 29.700 0.012 0.000 0.799 140 E HN 0.260 nan 8.360 nan 0.000 0.518 141 K N 0.133 120.531 120.400 -0.003 0.000 2.374 141 K HA 0.250 4.571 4.320 0.001 0.000 0.202 141 K C 1.911 178.480 176.600 -0.050 0.000 1.040 141 K CA -0.282 55.993 56.287 -0.020 0.000 1.085 141 K CB 0.490 32.981 32.500 -0.016 0.000 0.873 141 K HN -0.031 nan 8.250 nan 0.000 0.539 142 R N 0.466 120.928 120.500 -0.064 0.000 2.120 142 R HA -0.082 4.259 4.340 0.001 0.000 0.234 142 R C 2.118 178.282 176.300 -0.227 0.000 1.123 142 R CA 1.417 57.432 56.100 -0.140 0.000 0.975 142 R CB -0.189 30.021 30.300 -0.149 0.000 0.866 142 R HN 0.101 nan 8.270 nan 0.000 0.446 143 A N 0.831 123.545 122.820 -0.177 0.000 1.968 143 A HA -0.183 4.137 4.320 0.001 0.000 0.217 143 A C 1.694 179.143 177.584 -0.225 0.000 1.169 143 A CA 1.618 53.519 52.037 -0.225 0.000 0.638 143 A CB -0.289 18.653 19.000 -0.097 0.000 0.812 143 A HN 0.272 nan 8.150 nan 0.000 0.446 144 D N -1.188 119.126 120.400 -0.144 0.000 2.117 144 D HA -0.159 4.481 4.640 0.001 0.000 0.198 144 D C 1.843 178.065 176.300 -0.130 0.000 0.982 144 D CA 1.622 55.547 54.000 -0.124 0.000 0.828 144 D CB -0.135 40.620 40.800 -0.075 0.000 0.967 144 D HN 0.262 nan 8.370 nan 0.000 0.464 145 M N -0.076 119.446 119.600 -0.131 0.000 2.099 145 M HA -0.003 4.477 4.480 0.001 0.000 0.262 145 M C 1.771 177.969 176.300 -0.169 0.000 1.067 145 M CA 1.110 56.332 55.300 -0.129 0.000 1.124 145 M CB -0.689 31.844 32.600 -0.111 0.000 1.353 145 M HN 0.216 nan 8.290 nan 0.000 0.410 146 L N -0.291 120.796 121.223 -0.226 0.000 2.083 146 L HA -0.149 4.191 4.340 0.001 0.000 0.209 146 L C 1.987 178.737 176.870 -0.200 0.000 1.083 146 L CA 2.158 56.845 54.840 -0.255 0.000 0.752 146 L CB -1.218 40.611 42.059 -0.383 0.000 0.899 146 L HN 0.405 nan 8.230 nan 0.000 0.433 147 T N -0.543 113.893 114.554 -0.198 0.000 2.746 147 T HA -0.198 4.152 4.350 0.001 0.000 0.267 147 T C 1.860 176.499 174.700 -0.103 0.000 1.039 147 T CA 1.786 63.788 62.100 -0.162 0.000 1.142 147 T CB -0.129 68.625 68.868 -0.189 0.000 0.866 147 T HN 0.384 nan 8.240 nan 0.000 0.444 148 K N 0.608 120.949 120.400 -0.097 0.000 2.001 148 K HA 0.095 4.415 4.320 0.001 0.000 0.208 148 K C 2.271 178.827 176.600 -0.073 0.000 1.048 148 K CA 1.080 57.330 56.287 -0.063 0.000 0.932 148 K CB -0.294 32.167 32.500 -0.064 0.000 0.715 148 K HN 0.280 nan 8.250 nan 0.000 0.437 149 I N 1.665 122.158 120.570 -0.129 0.000 2.226 149 I HA -0.299 3.871 4.170 0.001 0.000 0.245 149 I C 2.295 178.360 176.117 -0.087 0.000 1.100 149 I CA 1.121 62.314 61.300 -0.178 0.000 1.374 149 I CB -0.388 37.408 38.000 -0.340 0.000 1.057 149 I HN 0.245 nan 8.210 nan 0.000 0.413 150 N N 0.947 119.603 118.700 -0.073 0.000 2.069 150 N HA -0.168 4.572 4.740 0.001 0.000 0.191 150 N C 1.760 177.270 175.510 0.000 0.000 1.031 150 N CA 1.521 54.554 53.050 -0.029 0.000 0.852 150 N CB -0.230 38.226 38.487 -0.052 0.000 1.018 150 N HN 0.073 nan 8.380 nan 0.000 0.423 151 V N 0.675 120.587 119.914 -0.003 0.000 2.324 151 V HA -0.255 3.865 4.120 0.001 0.000 0.250 151 V C 2.405 178.527 176.094 0.046 0.000 1.060 151 V CA 1.987 64.296 62.300 0.015 0.000 1.042 151 V CB -1.248 30.590 31.823 0.026 0.000 0.650 151 V HN 0.533 nan 8.190 nan 0.000 0.450 152 A N -0.629 122.229 122.820 0.064 0.000 1.902 152 A HA -0.191 4.129 4.320 0.001 0.000 0.217 152 A C 2.188 179.918 177.584 0.243 0.000 1.181 152 A CA 1.595 53.715 52.037 0.138 0.000 0.623 152 A CB -0.387 18.667 19.000 0.091 0.000 0.818 152 A HN 0.542 nan 8.150 nan 0.000 0.443 153 E N -0.146 120.184 120.200 0.216 0.000 2.150 153 E HA -0.155 4.196 4.350 0.001 0.000 0.193 153 E C 2.118 178.798 176.600 0.133 0.000 0.985 153 E CA 0.939 57.479 56.400 0.233 0.000 0.814 153 E CB -0.251 29.568 29.700 0.199 0.000 0.752 153 E HN 0.615 nan 8.360 nan 0.000 0.466 154 Q N 0.298 120.138 119.800 0.067 0.000 2.123 154 Q HA -0.037 4.303 4.340 0.001 0.000 0.199 154 Q C 2.516 178.525 176.000 0.015 0.000 0.966 154 Q CA 0.589 56.396 55.803 0.006 0.000 0.845 154 Q CB -0.590 28.135 28.738 -0.021 0.000 0.907 154 Q HN 0.165 nan 8.270 nan 0.000 0.439 155 V N 0.726 120.669 119.914 0.048 0.000 2.332 155 V HA -0.273 3.847 4.120 0.001 0.000 0.248 155 V C 2.125 178.285 176.094 0.111 0.000 1.055 155 V CA 1.868 64.203 62.300 0.058 0.000 1.038 155 V CB -0.802 31.068 31.823 0.077 0.000 0.651 155 V HN 0.236 nan 8.190 nan 0.000 0.450 156 Y N 1.980 122.259 120.300 -0.035 0.000 2.145 156 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 156 Y C 2.536 178.380 175.900 -0.094 0.000 1.145 156 Y CA 1.747 59.765 58.100 -0.136 0.000 1.148 156 Y CB -0.626 37.566 38.460 -0.446 0.000 0.981 156 Y HN 0.298 nan 8.280 nan 0.000 0.507 157 N N 0.342 119.007 118.700 -0.058 0.000 2.061 157 N HA -0.210 4.530 4.740 0.001 0.000 0.193 157 N C 1.902 177.354 175.510 -0.097 0.000 1.030 157 N CA 1.575 54.576 53.050 -0.081 0.000 0.856 157 N CB -0.928 37.519 38.487 -0.067 0.000 1.023 157 N HN 0.410 nan 8.380 nan 0.000 0.424 158 L N 0.763 121.938 121.223 -0.081 0.000 2.017 158 L HA 0.003 4.343 4.340 0.001 0.000 0.208 158 L C 2.000 178.777 176.870 -0.156 0.000 1.073 158 L CA 1.890 56.666 54.840 -0.106 0.000 0.745 158 L CB -1.128 40.883 42.059 -0.080 0.000 0.894 158 L HN 0.194 nan 8.230 nan 0.000 0.432 159 G N -1.334 107.410 108.800 -0.094 0.000 2.598 159 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 159 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 159 G C 1.613 176.443 174.900 -0.118 0.000 1.131 159 G CA 0.409 45.472 45.100 -0.060 0.000 0.785 159 G HN 0.417 nan 8.290 nan 0.000 0.539 160 R N 0.333 120.713 120.500 -0.200 0.000 2.300 160 R HA 0.112 4.453 4.340 0.001 0.000 0.199 160 R C 1.027 177.207 176.300 -0.200 0.000 0.920 160 R CA 0.399 56.363 56.100 -0.227 0.000 1.046 160 R CB 0.085 30.172 30.300 -0.356 0.000 0.984 160 R HN 0.352 nan 8.270 nan 0.000 0.493 161 T N -1.035 113.401 114.554 -0.195 0.000 2.932 161 T HA -0.038 4.313 4.350 0.001 0.000 0.312 161 T C 1.552 176.139 174.700 -0.187 0.000 1.071 161 T CA 0.016 62.008 62.100 -0.180 0.000 1.128 161 T CB 1.558 70.319 68.868 -0.179 0.000 0.984 161 T HN 0.169 nan 8.240 nan 0.000 0.549 162 S N 2.458 118.063 115.700 -0.158 0.000 2.400 162 S HA -0.158 4.313 4.470 0.001 0.000 0.232 162 S C 1.865 176.370 174.600 -0.159 0.000 1.025 162 S CA 1.115 59.231 58.200 -0.139 0.000 0.993 162 S CB -0.921 62.210 63.200 -0.116 0.000 0.808 162 S HN 0.725 nan 8.310 nan 0.000 0.478 163 I N 1.198 121.660 120.570 -0.180 0.000 2.202 163 I HA -0.112 4.058 4.170 0.001 0.000 0.242 163 I C 2.525 178.481 176.117 -0.268 0.000 1.091 163 I CA 1.053 62.240 61.300 -0.189 0.000 1.368 163 I CB -0.438 37.456 38.000 -0.176 0.000 1.058 163 I HN 0.197 nan 8.210 nan 0.000 0.410 164 V N 0.760 120.452 119.914 -0.370 0.000 2.379 164 V HA -0.220 3.901 4.120 0.001 0.000 0.245 164 V C 2.406 178.059 176.094 -0.735 0.000 1.044 164 V CA 1.629 63.532 62.300 -0.662 0.000 1.036 164 V CB -0.713 30.627 31.823 -0.805 0.000 0.664 164 V HN 0.356 nan 8.190 nan 0.000 0.453 165 K N 0.315 120.470 120.400 -0.408 0.000 2.063 165 K HA -0.161 4.159 4.320 0.001 0.000 0.208 165 K C 2.386 178.951 176.600 -0.058 0.000 1.048 165 K CA 1.846 58.056 56.287 -0.128 0.000 0.928 165 K CB -0.382 32.088 32.500 -0.049 0.000 0.713 165 K HN 0.408 nan 8.250 nan 0.000 0.442 166 S N 1.035 116.669 115.700 -0.110 0.000 2.368 166 S HA -0.106 4.365 4.470 0.001 0.000 0.224 166 S C 2.197 176.763 174.600 -0.057 0.000 1.029 166 S CA 1.088 59.250 58.200 -0.064 0.000 0.988 166 S CB -0.216 62.939 63.200 -0.076 0.000 0.838 166 S HN 0.432 nan 8.310 nan 0.000 0.462 167 A N 1.551 124.291 122.820 -0.134 0.000 1.883 167 A HA -0.151 4.169 4.320 0.001 0.000 0.217 167 A C 1.895 179.491 177.584 0.020 0.000 1.186 167 A CA 1.485 53.455 52.037 -0.112 0.000 0.624 167 A CB -0.967 17.898 19.000 -0.224 0.000 0.822 167 A HN 0.625 nan 8.150 nan 0.000 0.444 168 W N -0.166 121.110 121.300 -0.040 0.000 2.358 168 W HA -0.085 4.576 4.660 0.000 0.000 0.303 168 W C 2.239 178.740 176.519 -0.030 0.000 1.208 168 W CA 1.403 58.726 57.345 -0.035 0.000 1.274 168 W CB -1.088 28.351 29.460 -0.035 0.000 1.138 168 W HN 0.575 nan 8.180 nan 0.000 0.515 169 E N 1.276 121.597 120.200 0.203 0.000 2.085 169 E HA -0.228 4.123 4.350 0.001 0.000 0.194 169 E C 2.031 178.670 176.600 0.066 0.000 0.994 169 E CA 1.871 58.335 56.400 0.106 0.000 0.801 169 E CB -0.371 29.369 29.700 0.066 0.000 0.743 169 E HN 0.357 nan 8.360 nan 0.000 0.453 170 R N -0.894 119.637 120.500 0.052 0.000 2.325 170 R HA 0.201 4.541 4.340 0.001 0.000 0.214 170 R C 0.984 177.305 176.300 0.037 0.000 0.961 170 R CA 0.680 56.798 56.100 0.031 0.000 1.086 170 R CB -0.320 29.987 30.300 0.011 0.000 1.037 170 R HN 0.164 nan 8.270 nan 0.000 0.493 171 G N 0.983 109.820 108.800 0.061 0.000 2.147 171 G HA2 -0.369 3.591 3.960 0.001 0.000 0.244 171 G HA3 -0.369 3.591 3.960 0.001 0.000 0.244 171 G C -0.250 174.683 174.900 0.056 0.000 1.005 171 G CA 0.405 45.537 45.100 0.054 0.000 0.713 171 G HN 0.595 nan 8.290 nan 0.000 0.515 172 Q N 0.094 119.936 119.800 0.071 0.000 2.288 172 Q HA 0.445 4.785 4.340 0.001 0.000 0.254 172 Q C 0.528 176.585 176.000 0.095 0.000 0.932 172 Q CA -0.521 55.312 55.803 0.051 0.000 0.902 172 Q CB 0.460 29.206 28.738 0.013 0.000 1.203 172 Q HN 0.325 nan 8.270 nan 0.000 0.415 173 K N 4.105 124.534 120.400 0.048 0.000 2.349 173 K HA 0.270 4.591 4.320 0.001 0.000 0.289 173 K C -1.548 175.075 176.600 0.037 0.000 1.064 173 K CA -0.286 56.028 56.287 0.045 0.000 0.947 173 K CB 0.290 32.788 32.500 -0.004 0.000 1.007 173 K HN 0.475 nan 8.250 nan 0.000 0.478 174 L N 3.479 124.785 121.223 0.138 0.000 2.614 174 L HA 0.294 4.634 4.340 0.001 0.000 0.264 174 L C -1.416 175.622 176.870 0.280 0.000 0.940 174 L CA -0.040 54.885 54.840 0.142 0.000 0.903 174 L CB 1.969 44.091 42.059 0.105 0.000 1.306 174 L HN 0.675 nan 8.230 nan 0.000 0.410 175 S N 4.976 120.764 115.700 0.146 0.000 2.532 175 S HA 0.897 5.367 4.470 0.001 0.000 0.301 175 S C -0.909 173.731 174.600 0.068 0.000 1.083 175 S CA -0.829 57.461 58.200 0.149 0.000 1.025 175 S CB 1.638 64.956 63.200 0.197 0.000 1.056 175 S HN 0.607 nan 8.310 nan 0.000 0.494 176 L N 3.475 124.639 121.223 -0.097 0.000 2.341 176 L HA 0.603 4.943 4.340 0.001 0.000 0.278 176 L C -0.324 176.298 176.870 -0.413 0.000 1.005 176 L CA -0.746 54.025 54.840 -0.116 0.000 0.818 176 L CB 1.442 43.526 42.059 0.043 0.000 1.259 176 L HN 0.726 nan 8.230 nan 0.000 0.418 177 H N 1.510 120.506 119.070 -0.124 0.000 2.690 177 H HA 0.534 5.091 4.556 0.001 0.000 0.368 177 H C -0.435 174.618 175.328 -0.459 0.000 1.150 177 H CA -0.774 55.102 56.048 -0.288 0.000 1.174 177 H CB 2.702 32.134 29.762 -0.550 0.000 1.684 177 H HN 0.750 nan 8.280 nan 0.000 0.538 178 G N 2.152 110.827 108.800 -0.209 0.000 2.782 178 G HA2 0.359 4.319 3.960 0.001 0.000 0.289 178 G HA3 0.359 4.319 3.960 0.001 0.000 0.289 178 G C -1.405 173.554 174.900 0.099 0.000 1.463 178 G CA -0.432 44.585 45.100 -0.137 0.000 1.019 178 G HN 0.319 nan 8.290 nan 0.000 0.536 179 W N 1.435 122.736 121.300 0.002 0.000 2.736 179 W HA 0.699 5.360 4.660 0.001 0.000 0.355 179 W C -0.693 175.858 176.519 0.054 0.000 1.102 179 W CA -1.338 56.027 57.345 0.033 0.000 1.164 179 W CB 1.955 31.437 29.460 0.037 0.000 1.422 179 W HN 0.241 nan 8.180 nan 0.000 0.572 180 V N 2.510 122.626 119.914 0.336 0.000 2.487 180 V HA 0.271 4.392 4.120 0.001 0.000 0.298 180 V C -0.875 175.410 176.094 0.318 0.000 1.028 180 V CA -0.941 61.517 62.300 0.264 0.000 0.860 180 V CB 1.643 33.551 31.823 0.141 0.000 0.991 180 V HN 0.293 nan 8.190 nan 0.000 0.427 181 F N 4.506 124.593 119.950 0.227 0.000 2.424 181 F HA 0.489 5.016 4.527 0.000 0.000 0.356 181 F C 0.107 175.999 175.800 0.154 0.000 1.110 181 F CA -0.557 57.568 58.000 0.208 0.000 1.161 181 F CB 0.833 39.979 39.000 0.244 0.000 1.115 181 F HN 0.510 nan 8.300 nan 0.000 0.507 182 D N 5.772 125.853 120.400 -0.532 0.000 2.427 182 D HA 0.161 4.801 4.640 0.001 0.000 0.226 182 D C 1.053 176.838 176.300 -0.858 0.000 1.076 182 D CA -0.306 53.400 54.000 -0.489 0.000 0.849 182 D CB 1.356 42.019 40.800 -0.228 0.000 1.052 182 D HN 0.418 nan 8.370 nan 0.000 0.515 183 V N 2.170 121.655 119.914 -0.714 0.000 2.720 183 V HA -0.139 3.981 4.120 0.001 0.000 0.256 183 V C 1.536 177.452 176.094 -0.297 0.000 1.082 183 V CA 0.997 63.008 62.300 -0.482 0.000 1.101 183 V CB -0.535 31.226 31.823 -0.103 0.000 0.693 183 V HN 0.448 nan 8.190 nan 0.000 0.479 184 N N 2.058 120.601 118.700 -0.261 0.000 2.459 184 N HA -0.095 4.645 4.740 0.001 0.000 0.181 184 N C 1.019 176.377 175.510 -0.253 0.000 1.046 184 N CA 1.696 54.630 53.050 -0.193 0.000 0.904 184 N CB -0.044 38.361 38.487 -0.137 0.000 0.964 184 N HN 0.927 nan 8.380 nan 0.000 0.444 185 D N -2.492 117.677 120.400 -0.385 0.000 2.525 185 D HA 0.165 4.805 4.640 0.001 0.000 0.231 185 D C 1.088 176.922 176.300 -0.777 0.000 1.216 185 D CA 0.274 53.913 54.000 -0.603 0.000 0.813 185 D CB -0.207 40.147 40.800 -0.744 0.000 1.108 185 D HN 0.055 nan 8.370 nan 0.000 0.524 186 G N -0.128 108.359 108.800 -0.521 0.000 2.175 186 G HA2 -0.285 3.675 3.960 0.001 0.000 0.265 186 G HA3 -0.285 3.675 3.960 0.001 0.000 0.265 186 G C -0.232 174.646 174.900 -0.036 0.000 0.979 186 G CA 0.380 45.323 45.100 -0.261 0.000 0.663 186 G HN 0.272 nan 8.290 nan 0.000 0.533 187 F N 0.027 119.918 119.950 -0.098 0.000 2.379 187 F HA 0.665 5.192 4.527 0.001 0.000 0.332 187 F C 1.018 176.833 175.800 0.025 0.000 1.096 187 F CA -1.716 56.271 58.000 -0.022 0.000 1.105 187 F CB 0.924 39.889 39.000 -0.058 0.000 1.189 187 F HN -0.073 nan 8.300 nan 0.000 0.515 188 L N 2.840 124.226 121.223 0.271 0.000 2.290 188 L HA 0.472 4.812 4.340 0.001 0.000 0.284 188 L C -0.663 176.203 176.870 -0.006 0.000 1.078 188 L CA -0.664 54.272 54.840 0.158 0.000 0.815 188 L CB 1.102 43.161 42.059 -0.002 0.000 1.162 188 L HN 0.241 nan 8.230 nan 0.000 0.435 189 V N 2.229 122.174 119.914 0.051 0.000 2.409 189 V HA 0.181 4.302 4.120 0.001 0.000 0.291 189 V C -0.193 175.934 176.094 0.055 0.000 1.020 189 V CA -0.767 61.543 62.300 0.016 0.000 0.848 189 V CB 1.713 33.569 31.823 0.055 0.000 0.990 189 V HN 0.599 nan 8.190 nan 0.000 0.430 190 D N 3.814 124.212 120.400 -0.004 0.000 2.383 190 D HA 0.098 4.738 4.640 0.001 0.000 0.252 190 D C 0.870 177.266 176.300 0.160 0.000 1.166 190 D CA 0.083 54.178 54.000 0.159 0.000 0.879 190 D CB 1.426 42.288 40.800 0.103 0.000 1.164 190 D HN 0.432 nan 8.370 nan 0.000 0.462 191 Q N 2.530 122.458 119.800 0.215 0.000 2.403 191 Q HA 0.158 4.498 4.340 0.001 0.000 0.203 191 Q C 1.403 177.460 176.000 0.095 0.000 0.932 191 Q CA 0.686 56.562 55.803 0.121 0.000 0.945 191 Q CB 0.713 29.516 28.738 0.108 0.000 1.045 191 Q HN 0.841 nan 8.270 nan 0.000 0.511 192 G N -0.070 108.809 108.800 0.131 0.000 2.213 192 G HA2 -0.247 3.714 3.960 0.001 0.000 0.236 192 G HA3 -0.247 3.714 3.960 0.001 0.000 0.236 192 G C 0.180 175.134 174.900 0.091 0.000 0.991 192 G CA 0.168 45.324 45.100 0.093 0.000 0.629 192 G HN 0.213 nan 8.290 nan 0.000 0.517 193 V N 2.374 122.351 119.914 0.105 0.000 2.408 193 V HA 0.752 4.872 4.120 0.001 0.000 0.267 193 V C 0.399 176.551 176.094 0.095 0.000 1.047 193 V CA 0.075 62.441 62.300 0.109 0.000 0.937 193 V CB 1.493 33.405 31.823 0.148 0.000 0.999 193 V HN 0.404 nan 8.190 nan 0.000 0.472 194 M N 5.179 124.819 119.600 0.067 0.000 2.182 194 M HA 0.671 5.151 4.480 0.001 0.000 0.266 194 M C -1.033 175.259 176.300 -0.012 0.000 0.989 194 M CA -0.360 54.942 55.300 0.004 0.000 1.003 194 M CB 1.699 34.337 32.600 0.064 0.000 1.812 194 M HN 0.721 nan 8.290 nan 0.000 0.472 195 A N 3.025 125.830 122.820 -0.024 0.000 2.355 195 A HA 0.790 5.110 4.320 0.001 0.000 0.317 195 A C 0.446 177.996 177.584 -0.057 0.000 1.094 195 A CA -0.245 51.777 52.037 -0.024 0.000 0.764 195 A CB 0.826 19.899 19.000 0.122 0.000 1.230 195 A HN 0.861 nan 8.150 nan 0.000 0.448 196 T N -1.966 112.417 114.554 -0.285 0.000 3.091 196 T HA 0.485 4.835 4.350 0.001 0.000 0.277 196 T C 0.279 174.292 174.700 -1.143 0.000 0.996 196 T CA 0.537 62.412 62.100 -0.376 0.000 0.897 196 T CB -0.766 67.987 68.868 -0.191 0.000 1.109 196 T HN 1.753 nan 8.240 nan 0.000 0.534 197 S N -0.782 113.941 115.700 -1.628 0.000 2.627 197 S HA 0.552 5.022 4.470 0.001 0.000 0.268 197 S C 0.075 173.967 174.600 -1.181 0.000 1.130 197 S CA -1.053 56.183 58.200 -1.606 0.000 0.819 197 S CB 1.582 64.377 63.200 -0.674 0.000 1.100 197 S HN -0.103 nan 8.310 nan 0.000 0.465 198 R N 1.130 121.328 120.500 -0.503 0.000 2.096 198 R HA -0.010 4.330 4.340 0.001 0.000 0.235 198 R C 2.122 178.380 176.300 -0.070 0.000 1.127 198 R CA 2.079 58.145 56.100 -0.056 0.000 0.968 198 R CB -1.109 29.251 30.300 0.100 0.000 0.861 198 R HN 0.943 nan 8.270 nan 0.000 0.440 199 E N -0.120 120.010 120.200 -0.118 0.000 2.051 199 E HA -0.151 4.199 4.350 0.001 0.000 0.192 199 E C 1.561 178.120 176.600 -0.068 0.000 0.991 199 E CA 2.081 58.441 56.400 -0.067 0.000 0.799 199 E CB 0.004 29.661 29.700 -0.071 0.000 0.748 199 E HN 0.427 nan 8.360 nan 0.000 0.449 200 T N -0.134 114.335 114.554 -0.142 0.000 2.833 200 T HA -0.188 4.163 4.350 0.001 0.000 0.269 200 T C 1.919 176.594 174.700 -0.041 0.000 1.054 200 T CA 1.107 63.145 62.100 -0.105 0.000 1.135 200 T CB -0.379 68.396 68.868 -0.154 0.000 0.869 200 T HN 0.177 nan 8.240 nan 0.000 0.466 201 L N 1.216 122.415 121.223 -0.040 0.000 2.012 201 L HA -0.032 4.308 4.340 0.001 0.000 0.210 201 L C 2.601 179.593 176.870 0.202 0.000 1.073 201 L CA 1.887 56.800 54.840 0.121 0.000 0.748 201 L CB -0.762 41.425 42.059 0.213 0.000 0.891 201 L HN 0.076 nan 8.230 nan 0.000 0.431 202 E N -0.071 120.235 120.200 0.176 0.000 2.031 202 E HA -0.187 4.163 4.350 0.001 0.000 0.193 202 E C 2.280 178.960 176.600 0.132 0.000 0.994 202 E CA 1.493 58.011 56.400 0.197 0.000 0.800 202 E CB -0.294 29.493 29.700 0.146 0.000 0.752 202 E HN 0.440 nan 8.360 nan 0.000 0.447 203 I N 0.635 121.248 120.570 0.072 0.000 2.142 203 I HA -0.211 3.959 4.170 0.001 0.000 0.240 203 I C 2.581 178.717 176.117 0.032 0.000 1.078 203 I CA 1.030 62.353 61.300 0.037 0.000 1.343 203 I CB -1.501 36.506 38.000 0.012 0.000 1.046 203 I HN 0.034 nan 8.210 nan 0.000 0.405 204 S N -0.054 115.674 115.700 0.048 0.000 2.370 204 S HA -0.263 4.207 4.470 0.001 0.000 0.226 204 S C 2.220 176.852 174.600 0.054 0.000 1.033 204 S CA 1.479 59.708 58.200 0.048 0.000 1.011 204 S CB -0.525 62.712 63.200 0.061 0.000 0.852 204 S HN 0.467 nan 8.310 nan 0.000 0.457 205 Y N 2.000 122.274 120.300 -0.043 0.000 2.114 205 Y HA -0.069 4.481 4.550 0.000 0.000 0.284 205 Y C 2.327 178.150 175.900 -0.128 0.000 1.143 205 Y CA 1.945 59.971 58.100 -0.124 0.000 1.135 205 Y CB -0.519 37.747 38.460 -0.323 0.000 0.980 205 Y HN 0.173 nan 8.280 nan 0.000 0.499 206 R N 0.129 120.503 120.500 -0.209 0.000 2.091 206 R HA -0.182 4.159 4.340 0.001 0.000 0.238 206 R C 1.965 178.142 176.300 -0.205 0.000 1.136 206 R CA 1.526 57.470 56.100 -0.260 0.000 0.959 206 R CB -0.438 29.818 30.300 -0.073 0.000 0.856 206 R HN 0.384 nan 8.270 nan 0.000 0.437 207 N N 0.718 119.348 118.700 -0.117 0.000 2.069 207 N HA -0.159 4.582 4.740 0.001 0.000 0.191 207 N C 1.654 177.103 175.510 -0.102 0.000 1.031 207 N CA 1.686 54.687 53.050 -0.082 0.000 0.852 207 N CB -0.446 38.017 38.487 -0.040 0.000 1.018 207 N HN 0.244 nan 8.380 nan 0.000 0.423 208 A N 1.406 124.150 122.820 -0.126 0.000 1.877 208 A HA -0.083 4.237 4.320 0.001 0.000 0.216 208 A C 2.111 179.599 177.584 -0.160 0.000 1.186 208 A CA 0.945 52.914 52.037 -0.113 0.000 0.620 208 A CB -0.504 18.448 19.000 -0.080 0.000 0.822 208 A HN 0.110 nan 8.150 nan 0.000 0.443 209 I N 0.272 120.673 120.570 -0.281 0.000 2.151 209 I HA -0.290 3.880 4.170 0.001 0.000 0.243 209 I C 2.961 179.001 176.117 -0.128 0.000 1.080 209 I CA 1.581 62.734 61.300 -0.244 0.000 1.339 209 I CB -1.729 36.056 38.000 -0.359 0.000 1.039 209 I HN 0.371 nan 8.210 nan 0.000 0.409 210 A N 0.574 123.320 122.820 -0.123 0.000 1.908 210 A HA -0.264 4.057 4.320 0.001 0.000 0.218 210 A C 2.457 180.011 177.584 -0.050 0.000 1.181 210 A CA 2.141 54.136 52.037 -0.069 0.000 0.627 210 A CB -0.570 18.392 19.000 -0.064 0.000 0.818 210 A HN 0.317 nan 8.150 nan 0.000 0.445 211 R N -0.613 119.853 120.500 -0.056 0.000 2.066 211 R HA -0.028 4.313 4.340 0.001 0.000 0.232 211 R C 1.705 177.983 176.300 -0.037 0.000 1.131 211 R CA 1.350 57.426 56.100 -0.039 0.000 0.955 211 R CB -0.910 29.369 30.300 -0.034 0.000 0.851 211 R HN 0.354 nan 8.270 nan 0.000 0.432 212 L N 0.505 121.696 121.223 -0.052 0.000 2.191 212 L HA -0.028 4.312 4.340 0.001 0.000 0.212 212 L C 1.923 178.771 176.870 -0.036 0.000 1.103 212 L CA 1.654 56.462 54.840 -0.053 0.000 0.769 212 L CB -0.811 41.196 42.059 -0.088 0.000 0.908 212 L HN 0.143 nan 8.230 nan 0.000 0.438 213 S N -1.066 114.619 115.700 -0.023 0.000 2.561 213 S HA 0.152 4.622 4.470 0.001 0.000 0.225 213 S C 0.998 175.605 174.600 0.013 0.000 0.977 213 S CA -0.047 58.158 58.200 0.008 0.000 0.926 213 S CB -0.178 63.036 63.200 0.023 0.000 0.769 213 S HN 0.234 nan 8.310 nan 0.000 0.533 214 I N 3.026 123.596 120.570 0.000 0.000 2.406 214 I HA 0.122 4.293 4.170 0.001 0.000 0.293 214 I C -0.293 175.826 176.117 0.003 0.000 1.101 214 I CA -0.026 61.276 61.300 0.003 0.000 1.334 214 I CB 0.205 38.204 38.000 -0.002 0.000 1.421 214 I HN 0.036 nan 8.210 nan 0.000 0.513 215 L N 5.671 126.900 121.223 0.010 0.000 2.375 215 L HA 0.291 4.631 4.340 0.001 0.000 0.271 215 L C -0.010 176.863 176.870 0.004 0.000 1.107 215 L CA -0.917 53.927 54.840 0.007 0.000 0.806 215 L CB 0.639 42.706 42.059 0.014 0.000 1.146 215 L HN 0.474 nan 8.230 nan 0.000 0.447 216 D N 1.712 122.112 120.400 0.000 0.000 2.417 216 D HA -0.022 4.618 4.640 0.001 0.000 0.250 216 D C 0.775 177.076 176.300 0.002 0.000 1.166 216 D CA 0.083 54.083 54.000 -0.000 0.000 0.881 216 D CB 1.335 42.134 40.800 -0.003 0.000 1.164 216 D HN 0.501 nan 8.370 nan 0.000 0.467 217 E N 1.532 121.733 120.200 0.003 0.000 2.160 217 E HA -0.217 4.133 4.350 0.001 0.000 0.195 217 E C 1.542 178.145 176.600 0.004 0.000 0.991 217 E CA 1.035 57.437 56.400 0.005 0.000 0.810 217 E CB 0.187 29.889 29.700 0.004 0.000 0.742 217 E HN 0.475 nan 8.360 nan 0.000 0.466 218 E N 0.469 120.670 120.200 0.003 0.000 2.516 218 E HA -0.142 4.208 4.350 0.001 0.000 0.199 218 E C -0.149 176.453 176.600 0.003 0.000 1.069 218 E CA 0.788 57.189 56.400 0.002 0.000 0.876 218 E CB -0.351 29.350 29.700 0.001 0.000 0.843 218 E HN 0.417 nan 8.360 nan 0.000 0.530 219 N N 0.448 119.150 118.700 0.003 0.000 2.451 219 N HA 0.252 4.992 4.740 0.001 0.000 0.271 219 N C -0.533 174.981 175.510 0.007 0.000 1.410 219 N CA -0.371 52.682 53.050 0.005 0.000 0.884 219 N CB 0.017 38.505 38.487 0.003 0.000 1.332 219 N HN 0.006 nan 8.380 nan 0.000 0.498 220 I N 1.360 121.934 120.570 0.007 0.000 2.325 220 I HA 0.239 4.409 4.170 0.001 0.000 0.291 220 I C 0.297 176.418 176.117 0.007 0.000 1.019 220 I CA -0.649 60.656 61.300 0.008 0.000 1.302 220 I CB 0.899 38.905 38.000 0.010 0.000 1.401 220 I HN 0.031 nan 8.210 nan 0.000 0.485 221 L N 0.000 121.226 121.223 0.005 0.000 2.949 221 L HA 0.000 4.340 4.340 0.001 0.000 0.249 221 L CA 0.000 54.841 54.840 0.002 0.000 0.813 221 L CB 0.000 42.062 42.059 0.005 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502