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 1gz0_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEXIYGIHAV QALLERAPER FQEVFILKGR EDKRLLPLIH ALESQGVVIQ DATA SEQUENCE LANRQYLDEK SDGAVHQGII ARVKPGRQYQ ENDLPDLIAS LDQPFLLILD DATA SEQUENCE GVTDPHNLGA CLRSADAAGV HAVIVPKDRS AQLNATAKKV ACGAAESVPL DATA SEQUENCE IRVTNLARTX RXLQEENIWI VGTAGEADHT LYQSKXTGRL ALVXGAEGEG DATA SEQUENCE XRRLTREHCD ELISIPXAGS VSSLNVSVAT GICLFEAVRQ RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 6 Y N 1.627 121.985 120.300 0.095 0.000 2.534 6 Y HA 0.981 5.531 4.550 0.000 0.000 0.345 6 Y C -0.101 175.873 175.900 0.123 0.000 1.031 6 Y CA -1.088 57.089 58.100 0.129 0.000 1.022 6 Y CB 1.339 39.879 38.460 0.133 0.000 1.292 6 Y HN 1.548 nan 8.280 nan 0.000 0.459 7 G N 2.052 111.066 108.800 0.357 0.000 2.674 7 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 7 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 7 G C -0.100 174.940 174.900 0.233 0.000 1.195 7 G CA -0.470 44.792 45.100 0.270 0.000 0.776 7 G HN 0.759 nan 8.290 nan 0.000 0.654 8 I N 1.172 121.887 120.570 0.242 0.000 2.145 8 I HA -0.222 3.948 4.170 0.000 0.000 0.244 8 I C 2.535 178.780 176.117 0.212 0.000 1.075 8 I CA 2.554 63.987 61.300 0.223 0.000 1.332 8 I CB -1.088 37.049 38.000 0.229 0.000 1.033 8 I HN 0.725 nan 8.210 nan 0.000 0.410 9 H N 0.546 119.658 119.070 0.070 0.000 2.353 9 H HA -0.011 4.545 4.556 0.000 0.000 0.300 9 H C 2.239 177.594 175.328 0.045 0.000 1.090 9 H CA 1.551 57.630 56.048 0.052 0.000 1.327 9 H CB -0.471 29.313 29.762 0.037 0.000 1.383 9 H HN 0.353 nan 8.280 nan 0.000 0.508 10 A N 0.384 123.304 122.820 0.168 0.000 1.877 10 A HA -0.133 4.187 4.320 0.000 0.000 0.216 10 A C 2.637 180.277 177.584 0.093 0.000 1.186 10 A CA 1.778 53.856 52.037 0.068 0.000 0.620 10 A CB -0.900 18.090 19.000 -0.016 0.000 0.822 10 A HN 0.238 nan 8.150 nan 0.000 0.443 11 V N -0.122 119.890 119.914 0.164 0.000 2.295 11 V HA -0.317 3.804 4.120 0.000 0.000 0.246 11 V C 2.744 178.989 176.094 0.253 0.000 1.049 11 V CA 2.452 64.922 62.300 0.283 0.000 1.024 11 V CB -0.886 31.099 31.823 0.271 0.000 0.648 11 V HN 0.712 nan 8.190 nan 0.000 0.447 12 Q N 0.583 120.468 119.800 0.142 0.000 2.045 12 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 12 Q C 2.184 178.234 176.000 0.084 0.000 0.991 12 Q CA 2.623 58.475 55.803 0.082 0.000 0.851 12 Q CB -0.762 27.968 28.738 -0.013 0.000 0.911 12 Q HN 0.593 nan 8.270 nan 0.000 0.418 13 A N 0.178 123.036 122.820 0.063 0.000 1.917 13 A HA -0.197 4.123 4.320 0.000 0.000 0.219 13 A C 2.150 179.760 177.584 0.045 0.000 1.182 13 A CA 1.717 53.780 52.037 0.043 0.000 0.633 13 A CB -0.916 18.101 19.000 0.029 0.000 0.819 13 A HN 0.484 nan 8.150 nan 0.000 0.448 14 L N -0.991 120.256 121.223 0.040 0.000 2.046 14 L HA -0.158 4.183 4.340 0.000 0.000 0.208 14 L C 2.655 179.610 176.870 0.141 0.000 1.077 14 L CA 1.130 55.956 54.840 -0.024 0.000 0.747 14 L CB -0.648 41.211 42.059 -0.334 0.000 0.896 14 L HN 0.419 nan 8.230 nan 0.000 0.432 15 L N -0.206 121.196 121.223 0.299 0.000 2.013 15 L HA -0.268 4.072 4.340 0.000 0.000 0.212 15 L C 2.540 179.496 176.870 0.143 0.000 1.073 15 L CA 1.544 56.551 54.840 0.279 0.000 0.753 15 L CB -0.125 42.047 42.059 0.188 0.000 0.890 15 L HN 0.285 nan 8.230 nan 0.000 0.432 16 E N -0.882 119.376 120.200 0.097 0.000 2.112 16 E HA -0.095 4.255 4.350 0.000 0.000 0.190 16 E C 2.205 178.838 176.600 0.055 0.000 0.979 16 E CA 0.785 57.222 56.400 0.063 0.000 0.814 16 E CB 0.160 29.887 29.700 0.044 0.000 0.762 16 E HN 0.156 nan 8.360 nan 0.000 0.460 17 R N -1.052 119.478 120.500 0.049 0.000 2.225 17 R HA 0.383 4.724 4.340 0.000 0.000 0.194 17 R C -0.116 176.204 176.300 0.032 0.000 0.957 17 R CA 0.774 56.896 56.100 0.037 0.000 1.042 17 R CB 0.998 31.313 30.300 0.025 0.000 1.004 17 R HN -0.003 nan 8.270 nan 0.000 0.509 18 A N 0.990 123.825 122.820 0.025 0.000 3.277 18 A HA 0.392 4.712 4.320 0.000 0.000 0.281 18 A C -2.334 175.262 177.584 0.021 0.000 1.179 18 A CA -0.829 51.214 52.037 0.009 0.000 0.879 18 A CB 0.913 19.896 19.000 -0.029 0.000 1.374 18 A HN -0.126 nan 8.150 nan 0.000 0.590 19 P HA -0.197 nan 4.420 nan 0.000 0.219 19 P C 1.214 178.654 177.300 0.234 0.000 1.146 19 P CA 1.780 65.049 63.100 0.282 0.000 0.808 19 P CB 0.231 32.048 31.700 0.196 0.000 0.779 20 E N 0.322 120.585 120.200 0.104 0.000 2.097 20 E HA -0.216 4.134 4.350 0.000 0.000 0.196 20 E C 1.860 178.486 176.600 0.043 0.000 1.000 20 E CA 1.098 57.538 56.400 0.068 0.000 0.804 20 E CB -0.926 28.794 29.700 0.034 0.000 0.740 20 E HN 0.251 nan 8.360 nan 0.000 0.454 21 R N -0.012 120.465 120.500 -0.037 0.000 2.241 21 R HA -0.006 4.334 4.340 0.000 0.000 0.224 21 R C -0.013 176.216 176.300 -0.118 0.000 1.101 21 R CA 0.234 56.268 56.100 -0.110 0.000 0.995 21 R CB -0.347 29.833 30.300 -0.200 0.000 0.870 21 R HN 0.105 nan 8.270 nan 0.000 0.463 22 F N 0.889 120.848 119.950 0.015 0.000 2.518 22 F HA -0.015 4.512 4.527 0.000 0.000 0.359 22 F C 1.580 177.388 175.800 0.013 0.000 1.118 22 F CA 0.540 58.549 58.000 0.016 0.000 1.287 22 F CB 0.848 39.854 39.000 0.010 0.000 1.132 22 F HN -0.086 nan 8.300 nan 0.000 0.587 23 Q N 0.785 120.736 119.800 0.251 0.000 2.546 23 Q HA 0.254 4.594 4.340 0.000 0.000 0.203 23 Q C -0.556 175.506 176.000 0.103 0.000 0.740 23 Q CA -0.160 55.728 55.803 0.140 0.000 0.879 23 Q CB 0.758 29.564 28.738 0.112 0.000 1.265 23 Q HN 0.572 nan 8.270 nan 0.000 0.585 24 E N 0.763 121.035 120.200 0.120 0.000 2.292 24 E HA 0.510 4.860 4.350 0.000 0.000 0.272 24 E C -1.631 174.957 176.600 -0.020 0.000 0.881 24 E CA -0.460 55.922 56.400 -0.031 0.000 0.754 24 E CB 3.268 32.939 29.700 -0.049 0.000 1.201 24 E HN -0.116 nan 8.360 nan 0.000 0.425 25 V N 3.350 123.129 119.914 -0.225 0.000 2.540 25 V HA 0.456 4.576 4.120 0.000 0.000 0.302 25 V C -1.078 174.836 176.094 -0.301 0.000 1.035 25 V CA -0.692 61.551 62.300 -0.096 0.000 0.873 25 V CB 0.920 32.676 31.823 -0.112 0.000 0.992 25 V HN 0.514 nan 8.190 nan 0.000 0.428 26 F N 5.501 125.513 119.950 0.104 0.000 2.444 26 F HA 0.729 5.256 4.527 0.000 0.000 0.342 26 F C 0.221 176.081 175.800 0.100 0.000 1.121 26 F CA -0.705 57.361 58.000 0.110 0.000 0.997 26 F CB 1.570 40.678 39.000 0.181 0.000 1.130 26 F HN 0.391 nan 8.300 nan 0.000 0.454 27 I N 1.737 122.434 120.570 0.212 0.000 2.785 27 I HA 0.683 4.853 4.170 0.000 0.000 0.302 27 I C -1.086 175.121 176.117 0.151 0.000 1.069 27 I CA -1.672 59.725 61.300 0.162 0.000 1.045 27 I CB 2.039 40.095 38.000 0.094 0.000 1.236 27 I HN 0.397 nan 8.210 nan 0.000 0.429 28 L N 1.657 122.966 121.223 0.144 0.000 2.319 28 L HA 0.496 4.836 4.340 0.000 0.000 0.280 28 L C 0.212 177.133 176.870 0.085 0.000 1.099 28 L CA -0.033 54.879 54.840 0.120 0.000 0.828 28 L CB 0.288 42.429 42.059 0.137 0.000 1.150 28 L HN 0.750 nan 8.230 nan 0.000 0.442 29 K N 2.377 122.816 120.400 0.065 0.000 2.237 29 K HA 0.550 4.870 4.320 0.000 0.000 0.270 29 K C 0.914 177.538 176.600 0.041 0.000 1.015 29 K CA 0.519 56.831 56.287 0.043 0.000 0.949 29 K CB 0.506 33.022 32.500 0.027 0.000 0.976 29 K HN 0.977 nan 8.250 nan 0.000 0.472 30 G N 3.180 112.000 108.800 0.033 0.000 3.349 30 G HA2 -0.262 3.698 3.960 0.000 0.000 0.202 30 G HA3 -0.262 3.698 3.960 0.000 0.000 0.202 30 G C -0.175 174.744 174.900 0.032 0.000 1.588 30 G CA -0.037 45.081 45.100 0.030 0.000 1.198 30 G HN 0.672 nan 8.290 nan 0.000 0.588 31 R N 2.384 122.908 120.500 0.039 0.000 2.347 31 R HA 0.465 4.805 4.340 0.000 0.000 0.304 31 R C 0.318 176.641 176.300 0.039 0.000 1.072 31 R CA -0.029 56.093 56.100 0.037 0.000 0.980 31 R CB 0.489 30.814 30.300 0.042 0.000 0.986 31 R HN 0.476 nan 8.270 nan 0.000 0.448 32 E N 3.102 123.322 120.200 0.033 0.000 2.338 32 E HA -0.041 4.309 4.350 0.000 0.000 0.272 32 E C -1.097 175.523 176.600 0.033 0.000 1.029 32 E CA -0.025 56.395 56.400 0.033 0.000 0.872 32 E CB 0.876 30.592 29.700 0.026 0.000 1.015 32 E HN 0.511 nan 8.360 nan 0.000 0.417 33 D N 4.128 124.550 120.400 0.036 0.000 2.346 33 D HA 0.132 4.772 4.640 0.000 0.000 0.255 33 D C 0.075 176.390 176.300 0.026 0.000 1.276 33 D CA -0.420 53.600 54.000 0.034 0.000 0.941 33 D CB 0.895 41.722 40.800 0.045 0.000 1.199 33 D HN 0.356 nan 8.370 nan 0.000 0.537 34 K N 0.971 121.380 120.400 0.014 0.000 2.293 34 K HA -0.177 4.143 4.320 0.000 0.000 0.204 34 K C 1.869 178.468 176.600 -0.001 0.000 1.045 34 K CA 1.016 57.303 56.287 -0.001 0.000 0.933 34 K CB 0.212 32.710 32.500 -0.004 0.000 0.736 34 K HN 0.232 nan 8.250 nan 0.000 0.463 35 R N 0.457 120.965 120.500 0.015 0.000 2.119 35 R HA 0.026 4.366 4.340 0.000 0.000 0.222 35 R C 1.692 178.008 176.300 0.027 0.000 1.088 35 R CA 0.833 56.946 56.100 0.021 0.000 0.984 35 R CB 0.087 30.408 30.300 0.035 0.000 0.884 35 R HN 0.172 nan 8.270 nan 0.000 0.447 36 L N 0.089 121.334 121.223 0.037 0.000 2.253 36 L HA -0.032 4.308 4.340 0.000 0.000 0.205 36 L C 1.919 178.818 176.870 0.049 0.000 1.078 36 L CA 0.014 54.885 54.840 0.050 0.000 0.805 36 L CB -0.309 41.789 42.059 0.066 0.000 0.963 36 L HN 0.118 nan 8.230 nan 0.000 0.459 37 L N 0.940 122.188 121.223 0.040 0.000 1.997 37 L HA -0.236 4.104 4.340 0.000 0.000 0.227 37 L C -0.216 176.663 176.870 0.014 0.000 1.087 37 L CA 2.635 57.504 54.840 0.048 0.000 0.797 37 L CB -2.170 39.870 42.059 -0.031 0.000 0.902 37 L HN 0.195 nan 8.230 nan 0.000 0.441 38 P HA -0.189 nan 4.420 nan 0.000 0.219 38 P C 2.042 179.348 177.300 0.009 0.000 1.146 38 P CA 1.301 64.341 63.100 -0.099 0.000 0.808 38 P CB 0.057 31.706 31.700 -0.085 0.000 0.779 39 L N -0.425 120.814 121.223 0.026 0.000 2.072 39 L HA -0.034 4.306 4.340 0.000 0.000 0.205 39 L C 2.621 179.507 176.870 0.028 0.000 1.079 39 L CA 1.381 56.236 54.840 0.025 0.000 0.752 39 L CB -1.120 40.957 42.059 0.031 0.000 0.906 39 L HN -0.205 nan 8.230 nan 0.000 0.436 40 I N -1.099 119.513 120.570 0.071 0.000 2.099 40 I HA -0.358 3.812 4.170 0.000 0.000 0.239 40 I C 2.430 178.576 176.117 0.049 0.000 1.066 40 I CA 1.423 62.752 61.300 0.049 0.000 1.324 40 I CB -0.679 37.372 38.000 0.085 0.000 1.037 40 I HN 0.316 nan 8.210 nan 0.000 0.401 41 H N 0.818 119.863 119.070 -0.042 0.000 2.353 41 H HA -0.174 4.382 4.556 0.000 0.000 0.298 41 H C 2.272 177.572 175.328 -0.046 0.000 1.103 41 H CA 1.721 57.746 56.048 -0.038 0.000 1.293 41 H CB -0.515 29.232 29.762 -0.025 0.000 1.372 41 H HN 0.391 nan 8.280 nan 0.000 0.501 42 A N 0.365 123.236 122.820 0.085 0.000 1.930 42 A HA -0.095 4.225 4.320 0.000 0.000 0.217 42 A C 2.440 179.998 177.584 -0.043 0.000 1.175 42 A CA 1.298 53.346 52.037 0.018 0.000 0.627 42 A CB -0.741 18.265 19.000 0.011 0.000 0.815 42 A HN 0.322 nan 8.150 nan 0.000 0.443 43 L N -0.553 120.614 121.223 -0.094 0.000 1.994 43 L HA -0.211 4.129 4.340 0.000 0.000 0.208 43 L C 2.643 179.431 176.870 -0.138 0.000 1.071 43 L CA 1.728 56.454 54.840 -0.190 0.000 0.745 43 L CB -0.672 41.227 42.059 -0.266 0.000 0.892 43 L HN 0.452 nan 8.230 nan 0.000 0.431 44 E N -0.233 119.900 120.200 -0.111 0.000 2.070 44 E HA -0.216 4.134 4.350 0.000 0.000 0.197 44 E C 2.317 178.874 176.600 -0.072 0.000 1.004 44 E CA 1.636 57.975 56.400 -0.103 0.000 0.805 44 E CB -0.171 29.452 29.700 -0.128 0.000 0.744 44 E HN 0.386 nan 8.360 nan 0.000 0.451 45 S N 0.928 116.599 115.700 -0.049 0.000 2.370 45 S HA -0.154 4.316 4.470 0.000 0.000 0.226 45 S C 1.837 176.422 174.600 -0.026 0.000 1.033 45 S CA 0.875 59.059 58.200 -0.026 0.000 1.011 45 S CB -0.121 63.078 63.200 -0.002 0.000 0.852 45 S HN 0.213 nan 8.310 nan 0.000 0.457 46 Q N -0.000 119.778 119.800 -0.037 0.000 2.437 46 Q HA 0.027 4.367 4.340 0.000 0.000 0.210 46 Q C 1.576 177.560 176.000 -0.028 0.000 0.972 46 Q CA 0.819 56.606 55.803 -0.026 0.000 0.903 46 Q CB -0.416 28.299 28.738 -0.038 0.000 0.967 46 Q HN 0.716 nan 8.270 nan 0.000 0.486 47 G N -0.070 108.702 108.800 -0.046 0.000 2.159 47 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 47 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 47 G C 0.193 175.061 174.900 -0.053 0.000 0.977 47 G CA 0.307 45.382 45.100 -0.042 0.000 0.652 47 G HN 0.236 nan 8.290 nan 0.000 0.531 48 V N 1.460 121.321 119.914 -0.087 0.000 2.521 48 V HA 0.320 4.440 4.120 0.000 0.000 0.286 48 V C 1.352 177.369 176.094 -0.129 0.000 1.034 48 V CA -0.312 61.919 62.300 -0.115 0.000 1.045 48 V CB 1.565 33.237 31.823 -0.250 0.000 0.974 48 V HN 0.314 nan 8.190 nan 0.000 0.480 49 V N 7.533 127.384 119.914 -0.105 0.000 2.529 49 V HA 0.181 4.301 4.120 0.000 0.000 0.292 49 V C 0.225 176.207 176.094 -0.187 0.000 1.028 49 V CA 0.429 62.654 62.300 -0.124 0.000 1.074 49 V CB 0.125 31.887 31.823 -0.102 0.000 0.958 49 V HN 0.579 nan 8.190 nan 0.000 0.481 50 I N 5.122 125.581 120.570 -0.185 0.000 2.646 50 I HA 0.590 4.760 4.170 0.000 0.000 0.299 50 I C -0.364 175.621 176.117 -0.219 0.000 1.036 50 I CA -0.688 60.483 61.300 -0.215 0.000 1.074 50 I CB 2.085 39.994 38.000 -0.151 0.000 1.258 50 I HN 0.592 nan 8.210 nan 0.000 0.430 51 Q N 4.753 124.393 119.800 -0.267 0.000 2.345 51 Q HA 0.550 4.890 4.340 0.000 0.000 0.275 51 Q C -1.750 174.225 176.000 -0.042 0.000 1.063 51 Q CA -1.082 54.614 55.803 -0.178 0.000 0.819 51 Q CB 3.102 31.683 28.738 -0.263 0.000 1.356 51 Q HN 0.319 nan 8.270 nan 0.000 0.418 52 L N 1.425 122.648 121.223 0.000 0.000 2.312 52 L HA 0.754 5.094 4.340 0.000 0.000 0.281 52 L C 0.014 176.918 176.870 0.055 0.000 1.070 52 L CA 0.136 55.001 54.840 0.041 0.000 0.805 52 L CB 1.144 43.212 42.059 0.014 0.000 1.174 52 L HN 0.833 nan 8.230 nan 0.000 0.434 53 A N 2.493 125.371 122.820 0.096 0.000 2.464 53 A HA 0.760 5.080 4.320 0.000 0.000 0.268 53 A C 0.140 177.757 177.584 0.055 0.000 1.244 53 A CA -0.178 51.886 52.037 0.045 0.000 0.871 53 A CB 0.796 19.924 19.000 0.213 0.000 1.400 53 A HN 0.793 nan 8.150 nan 0.000 0.455 54 N N -1.420 117.318 118.700 0.063 0.000 1.888 54 N HA 0.449 5.189 4.740 0.000 0.000 0.234 54 N C 0.930 176.492 175.510 0.087 0.000 1.126 54 N CA 0.561 53.650 53.050 0.065 0.000 1.081 54 N CB 0.027 38.543 38.487 0.049 0.000 1.450 54 N HN 0.526 nan 8.380 nan 0.000 0.502 55 R N -2.036 118.513 120.500 0.083 0.000 3.062 55 R HA 0.218 4.558 4.340 0.000 0.000 0.161 55 R C 1.873 178.201 176.300 0.047 0.000 0.778 55 R CA 0.222 56.369 56.100 0.079 0.000 1.168 55 R CB -0.611 29.737 30.300 0.080 0.000 1.618 55 R HN 0.481 nan 8.270 nan 0.000 0.566 56 Q N -0.757 119.075 119.800 0.053 0.000 2.079 56 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 56 Q C 1.367 177.376 176.000 0.015 0.000 0.974 56 Q CA 1.741 57.562 55.803 0.030 0.000 0.840 56 Q CB -0.167 28.595 28.738 0.039 0.000 0.898 56 Q HN 0.409 nan 8.270 nan 0.000 0.430 57 Y N 0.957 121.211 120.300 -0.076 0.000 2.097 57 Y HA -0.267 4.284 4.550 0.000 0.000 0.282 57 Y C 1.810 177.606 175.900 -0.173 0.000 1.152 57 Y CA 1.865 59.898 58.100 -0.111 0.000 1.136 57 Y CB -0.280 38.124 38.460 -0.094 0.000 0.975 57 Y HN 0.107 nan 8.280 nan 0.000 0.498 58 L N -0.410 120.726 121.223 -0.144 0.000 2.017 58 L HA -0.242 4.098 4.340 0.000 0.000 0.208 58 L C 2.223 178.818 176.870 -0.458 0.000 1.073 58 L CA 1.605 56.206 54.840 -0.398 0.000 0.745 58 L CB -0.679 41.025 42.059 -0.593 0.000 0.894 58 L HN 0.229 nan 8.230 nan 0.000 0.432 59 D N 0.121 120.341 120.400 -0.300 0.000 2.123 59 D HA -0.198 4.442 4.640 0.000 0.000 0.196 59 D C 2.004 178.216 176.300 -0.146 0.000 0.992 59 D CA 1.779 55.692 54.000 -0.144 0.000 0.833 59 D CB 0.034 40.821 40.800 -0.021 0.000 0.954 59 D HN 0.569 nan 8.370 nan 0.000 0.455 60 E N 1.079 121.176 120.200 -0.172 0.000 2.072 60 E HA -0.096 4.254 4.350 0.000 0.000 0.190 60 E C 1.865 178.340 176.600 -0.207 0.000 0.982 60 E CA 0.807 57.110 56.400 -0.162 0.000 0.803 60 E CB -0.209 29.404 29.700 -0.144 0.000 0.755 60 E HN -0.037 nan 8.360 nan 0.000 0.453 61 K N 0.956 121.159 120.400 -0.328 0.000 2.057 61 K HA -0.059 4.261 4.320 0.000 0.000 0.207 61 K C 2.312 178.808 176.600 -0.175 0.000 1.049 61 K CA 1.709 57.803 56.287 -0.321 0.000 0.931 61 K CB -0.545 31.648 32.500 -0.511 0.000 0.714 61 K HN 0.382 nan 8.250 nan 0.000 0.440 62 S N 0.885 116.485 115.700 -0.168 0.000 2.603 62 S HA -0.054 4.416 4.470 0.000 0.000 0.220 62 S C 0.307 174.839 174.600 -0.113 0.000 0.967 62 S CA -0.004 58.137 58.200 -0.097 0.000 0.920 62 S CB -0.244 62.857 63.200 -0.165 0.000 0.773 62 S HN 0.279 nan 8.310 nan 0.000 0.529 63 D N 1.831 122.170 120.400 -0.102 0.000 2.803 63 D HA -0.176 4.464 4.640 0.000 0.000 0.233 63 D C 0.927 177.179 176.300 -0.081 0.000 1.182 63 D CA 1.102 55.056 54.000 -0.077 0.000 0.726 63 D CB -1.621 39.152 40.800 -0.045 0.000 0.987 63 D HN 0.986 nan 8.370 nan 0.000 0.412 64 G N -0.398 108.354 108.800 -0.080 0.000 2.225 64 G HA2 -0.130 3.830 3.960 0.000 0.000 0.267 64 G HA3 -0.130 3.830 3.960 0.000 0.000 0.267 64 G C 0.565 175.402 174.900 -0.106 0.000 1.024 64 G CA 0.993 46.055 45.100 -0.062 0.000 0.784 64 G HN 1.139 nan 8.290 nan 0.000 0.507 65 A N -1.108 121.589 122.820 -0.206 0.000 2.259 65 A HA 0.714 5.034 4.320 0.000 0.000 0.278 65 A C 0.804 178.201 177.584 -0.312 0.000 1.107 65 A CA 0.238 52.024 52.037 -0.418 0.000 0.828 65 A CB 0.977 19.309 19.000 -1.112 0.000 1.111 65 A HN 1.069 nan 8.150 nan 0.000 0.498 66 V N 1.935 121.637 119.914 -0.353 0.000 2.162 66 V HA 0.089 4.209 4.120 0.000 0.000 0.255 66 V C 0.984 176.958 176.094 -0.201 0.000 1.304 66 V CA 0.499 62.649 62.300 -0.250 0.000 1.198 66 V CB -1.468 30.273 31.823 -0.137 0.000 1.333 66 V HN 1.062 nan 8.190 nan 0.000 0.493 67 H N 1.241 120.238 119.070 -0.123 0.000 2.491 67 H HA -0.030 4.526 4.556 0.000 0.000 0.290 67 H C 1.195 176.579 175.328 0.094 0.000 1.050 67 H CA 0.782 56.852 56.048 0.036 0.000 1.309 67 H CB -0.270 29.509 29.762 0.028 0.000 1.392 67 H HN 0.563 nan 8.280 nan 0.000 0.554 68 Q N -0.310 119.320 119.800 -0.283 0.000 2.481 68 Q HA -0.221 4.119 4.340 0.000 0.000 0.258 68 Q C 1.124 177.162 176.000 0.063 0.000 0.961 68 Q CA 0.558 56.306 55.803 -0.092 0.000 1.121 68 Q CB -1.841 26.915 28.738 0.030 0.000 1.503 68 Q HN 0.989 nan 8.270 nan 0.000 0.544 69 G N 0.082 109.033 108.800 0.251 0.000 2.157 69 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 69 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 69 G C -0.037 175.042 174.900 0.299 0.000 0.979 69 G CA 0.204 45.512 45.100 0.346 0.000 0.650 69 G HN 0.568 nan 8.290 nan 0.000 0.529 70 I N 0.532 121.296 120.570 0.323 0.000 2.586 70 I HA 0.653 4.823 4.170 0.000 0.000 0.288 70 I C -0.730 175.561 176.117 0.290 0.000 1.147 70 I CA -1.309 60.145 61.300 0.257 0.000 1.047 70 I CB 1.228 39.347 38.000 0.197 0.000 1.244 70 I HN 0.046 nan 8.210 nan 0.000 0.429 71 I N 6.316 127.056 120.570 0.283 0.000 3.042 71 I HA 0.851 5.021 4.170 0.000 0.000 0.310 71 I C -0.564 175.756 176.117 0.338 0.000 1.117 71 I CA -0.927 60.550 61.300 0.294 0.000 1.003 71 I CB 2.131 40.257 38.000 0.210 0.000 1.228 71 I HN 0.629 nan 8.210 nan 0.000 0.443 72 A N 3.019 126.025 122.820 0.311 0.000 2.488 72 A HA 0.599 4.919 4.320 0.000 0.000 0.298 72 A C -1.000 176.747 177.584 0.272 0.000 1.044 72 A CA -0.648 51.601 52.037 0.353 0.000 0.693 72 A CB 1.726 20.989 19.000 0.439 0.000 1.272 72 A HN 0.736 nan 8.150 nan 0.000 0.402 73 R N 1.573 122.260 120.500 0.313 0.000 2.210 73 R HA 0.522 4.863 4.340 0.000 0.000 0.338 73 R C -0.986 175.404 176.300 0.151 0.000 1.062 73 R CA -0.002 56.225 56.100 0.212 0.000 0.902 73 R CB 0.769 31.226 30.300 0.261 0.000 1.050 73 R HN 0.522 nan 8.270 nan 0.000 0.461 74 V N 4.181 124.128 119.914 0.056 0.000 2.864 74 V HA 0.291 4.411 4.120 0.000 0.000 0.314 74 V C -0.220 175.857 176.094 -0.029 0.000 1.073 74 V CA -1.084 61.198 62.300 -0.031 0.000 0.956 74 V CB 2.123 33.844 31.823 -0.169 0.000 1.023 74 V HN 0.676 nan 8.190 nan 0.000 0.435 75 K N 2.296 122.672 120.400 -0.039 0.000 2.249 75 K HA 0.450 4.770 4.320 0.000 0.000 0.280 75 K C -2.807 173.765 176.600 -0.048 0.000 1.033 75 K CA -1.545 54.726 56.287 -0.028 0.000 0.946 75 K CB 0.453 32.942 32.500 -0.018 0.000 1.005 75 K HN 0.273 nan 8.250 nan 0.000 0.469 76 P HA -0.098 nan 4.420 nan 0.000 0.263 76 P C -0.108 177.165 177.300 -0.046 0.000 1.168 76 P CA 0.424 63.500 63.100 -0.041 0.000 0.759 76 P CB 0.454 32.137 31.700 -0.030 0.000 0.782 77 G N 3.196 111.968 108.800 -0.047 0.000 2.448 77 G HA2 0.252 4.213 3.960 0.000 0.000 0.285 77 G HA3 0.252 4.213 3.960 0.000 0.000 0.285 77 G C -0.240 174.641 174.900 -0.031 0.000 1.176 77 G CA -0.689 44.388 45.100 -0.039 0.000 0.852 77 G HN 0.385 nan 8.290 nan 0.000 0.530 78 R N -0.300 120.177 120.500 -0.039 0.000 2.740 78 R HA 0.007 4.347 4.340 0.000 0.000 0.263 78 R C 0.101 176.374 176.300 -0.045 0.000 0.997 78 R CA 0.666 56.711 56.100 -0.092 0.000 1.108 78 R CB 0.265 30.458 30.300 -0.180 0.000 0.969 78 R HN 0.614 nan 8.270 nan 0.000 0.431 79 Q N 2.384 122.130 119.800 -0.089 0.000 2.695 79 Q HA 0.152 4.492 4.340 0.000 0.000 0.246 79 Q C -1.537 174.460 176.000 -0.004 0.000 0.961 79 Q CA -0.482 55.326 55.803 0.007 0.000 0.708 79 Q CB 0.679 29.417 28.738 0.000 0.000 1.282 79 Q HN 0.461 nan 8.270 nan 0.000 0.482 80 Y N 2.058 122.350 120.300 -0.013 0.000 2.745 80 Y HA -0.041 4.509 4.550 0.000 0.000 0.335 80 Y C 0.728 176.622 175.900 -0.011 0.000 1.212 80 Y CA 0.599 58.692 58.100 -0.011 0.000 1.535 80 Y CB 0.314 38.769 38.460 -0.008 0.000 1.220 80 Y HN 0.469 nan 8.280 nan 0.000 0.531 81 Q N 1.566 121.418 119.800 0.088 0.000 2.185 81 Q HA 0.089 4.429 4.340 0.000 0.000 0.225 81 Q C 1.410 177.448 176.000 0.063 0.000 0.983 81 Q CA -0.670 55.165 55.803 0.054 0.000 0.950 81 Q CB 0.847 29.594 28.738 0.015 0.000 1.176 81 Q HN 0.757 nan 8.270 nan 0.000 0.510 82 E N 0.783 121.006 120.200 0.038 0.000 2.147 82 E HA -0.310 4.040 4.350 0.000 0.000 0.199 82 E C 0.849 177.469 176.600 0.034 0.000 1.005 82 E CA 1.980 58.398 56.400 0.031 0.000 0.810 82 E CB 0.102 29.811 29.700 0.014 0.000 0.736 82 E HN 0.513 nan 8.360 nan 0.000 0.460 83 N N 0.757 119.473 118.700 0.028 0.000 2.396 83 N HA -0.104 4.637 4.740 0.000 0.000 0.180 83 N C 0.719 176.251 175.510 0.036 0.000 1.028 83 N CA 1.309 54.373 53.050 0.024 0.000 0.893 83 N CB 0.063 38.556 38.487 0.011 0.000 0.967 83 N HN 0.262 nan 8.380 nan 0.000 0.440 84 D N 0.030 120.465 120.400 0.059 0.000 2.317 84 D HA -0.038 4.602 4.640 0.000 0.000 0.211 84 D C 1.751 178.132 176.300 0.134 0.000 0.966 84 D CA 0.012 54.065 54.000 0.088 0.000 0.876 84 D CB -0.280 40.577 40.800 0.096 0.000 0.927 84 D HN 0.108 nan 8.370 nan 0.000 0.519 85 L N 1.260 122.548 121.223 0.109 0.000 2.021 85 L HA -0.128 4.212 4.340 0.000 0.000 0.215 85 L C -0.779 176.124 176.870 0.055 0.000 1.074 85 L CA 2.170 57.056 54.840 0.076 0.000 0.760 85 L CB -1.380 40.704 42.059 0.043 0.000 0.889 85 L HN -0.023 nan 8.230 nan 0.000 0.433 86 P HA -0.156 nan 4.420 nan 0.000 0.215 86 P C 1.180 178.501 177.300 0.035 0.000 1.157 86 P CA 1.757 64.877 63.100 0.032 0.000 0.868 86 P CB -0.080 31.636 31.700 0.025 0.000 0.788 87 D N -1.122 119.305 120.400 0.044 0.000 2.219 87 D HA -0.114 4.527 4.640 0.000 0.000 0.205 87 D C 1.826 178.159 176.300 0.055 0.000 0.970 87 D CA 0.777 54.803 54.000 0.043 0.000 0.851 87 D CB -0.250 40.575 40.800 0.040 0.000 0.943 87 D HN 0.048 nan 8.370 nan 0.000 0.488 88 L N 1.081 122.353 121.223 0.082 0.000 2.027 88 L HA -0.082 4.258 4.340 0.000 0.000 0.206 88 L C 2.121 178.993 176.870 0.003 0.000 1.074 88 L CA 1.353 56.236 54.840 0.072 0.000 0.745 88 L CB -0.675 41.426 42.059 0.070 0.000 0.898 88 L HN -0.069 nan 8.230 nan 0.000 0.433 89 I N 0.051 120.624 120.570 0.004 0.000 2.264 89 I HA -0.293 3.877 4.170 0.000 0.000 0.248 89 I C 2.557 178.668 176.117 -0.010 0.000 1.111 89 I CA 1.145 62.441 61.300 -0.007 0.000 1.382 89 I CB -0.625 37.383 38.000 0.014 0.000 1.060 89 I HN 0.400 nan 8.210 nan 0.000 0.418 90 A N 0.547 123.368 122.820 0.003 0.000 1.972 90 A HA -0.201 4.119 4.320 0.000 0.000 0.219 90 A C 2.403 179.982 177.584 -0.009 0.000 1.169 90 A CA 2.010 54.048 52.037 0.002 0.000 0.635 90 A CB -0.638 18.368 19.000 0.010 0.000 0.810 90 A HN 0.537 nan 8.150 nan 0.000 0.446 91 S N -1.396 114.294 115.700 -0.016 0.000 2.562 91 S HA 0.251 4.721 4.470 0.000 0.000 0.221 91 S C 0.240 174.800 174.600 -0.068 0.000 0.975 91 S CA -0.139 58.044 58.200 -0.027 0.000 0.918 91 S CB -0.254 62.939 63.200 -0.012 0.000 0.772 91 S HN 0.106 nan 8.310 nan 0.000 0.531 92 L N 3.604 124.767 121.223 -0.100 0.000 2.276 92 L HA 0.389 4.729 4.340 0.000 0.000 0.286 92 L C 0.755 177.574 176.870 -0.086 0.000 1.061 92 L CA -0.466 54.271 54.840 -0.171 0.000 0.807 92 L CB 0.936 42.821 42.059 -0.290 0.000 1.177 92 L HN 0.228 nan 8.230 nan 0.000 0.429 93 D N 1.627 121.986 120.400 -0.067 0.000 2.084 93 D HA -0.153 4.487 4.640 0.000 0.000 0.194 93 D C 0.175 176.478 176.300 0.005 0.000 0.990 93 D CA 1.317 55.305 54.000 -0.019 0.000 0.826 93 D CB 0.055 40.850 40.800 -0.007 0.000 0.971 93 D HN 0.524 nan 8.370 nan 0.000 0.453 94 Q N 0.449 120.268 119.800 0.032 0.000 2.771 94 Q HA 0.292 4.632 4.340 0.000 0.000 0.247 94 Q C -2.654 173.457 176.000 0.185 0.000 0.986 94 Q CA -1.830 54.019 55.803 0.076 0.000 0.713 94 Q CB 2.146 30.917 28.738 0.054 0.000 1.241 94 Q HN 0.104 nan 8.270 nan 0.000 0.488 95 P HA -0.084 nan 4.420 nan 0.000 0.263 95 P C -1.060 176.484 177.300 0.408 0.000 1.175 95 P CA 0.359 63.631 63.100 0.286 0.000 0.761 95 P CB 0.212 32.006 31.700 0.156 0.000 0.794 96 F N 5.280 125.405 119.950 0.293 0.000 2.676 96 F HA 0.423 4.950 4.527 0.000 0.000 0.371 96 F C -1.425 174.360 175.800 -0.024 0.000 1.141 96 F CA -1.218 56.785 58.000 0.004 0.000 1.133 96 F CB 0.110 38.972 39.000 -0.229 0.000 1.376 96 F HN 0.053 nan 8.300 nan 0.000 0.491 97 L N 4.928 126.202 121.223 0.085 0.000 2.322 97 L HA 0.629 4.969 4.340 0.000 0.000 0.269 97 L C -1.168 175.622 176.870 -0.134 0.000 1.012 97 L CA -1.440 53.361 54.840 -0.065 0.000 0.815 97 L CB 2.119 44.188 42.059 0.017 0.000 1.295 97 L HN 0.442 nan 8.230 nan 0.000 0.438 98 L N 2.450 123.581 121.223 -0.153 0.000 2.349 98 L HA 0.601 4.941 4.340 0.000 0.000 0.278 98 L C -1.004 175.823 176.870 -0.072 0.000 0.996 98 L CA 0.035 54.800 54.840 -0.126 0.000 0.825 98 L CB 1.391 43.348 42.059 -0.171 0.000 1.243 98 L HN 0.382 nan 8.230 nan 0.000 0.412 99 I N 6.138 126.681 120.570 -0.045 0.000 2.378 99 I HA 0.380 4.550 4.170 0.000 0.000 0.291 99 I C -0.869 175.230 176.117 -0.029 0.000 0.992 99 I CA -0.537 60.742 61.300 -0.034 0.000 1.154 99 I CB 1.606 39.591 38.000 -0.025 0.000 1.315 99 I HN 0.493 nan 8.210 nan 0.000 0.448 100 L N 5.749 126.955 121.223 -0.028 0.000 2.298 100 L HA 0.353 4.694 4.340 0.000 0.000 0.284 100 L C -0.550 176.309 176.870 -0.020 0.000 1.013 100 L CA -0.471 54.356 54.840 -0.022 0.000 0.824 100 L CB 1.389 43.436 42.059 -0.020 0.000 1.221 100 L HN 0.495 nan 8.230 nan 0.000 0.418 101 D N 2.931 123.320 120.400 -0.017 0.000 2.524 101 D HA 0.458 5.098 4.640 0.000 0.000 0.222 101 D C 0.903 177.195 176.300 -0.013 0.000 1.142 101 D CA 0.565 54.554 54.000 -0.018 0.000 0.973 101 D CB 0.504 41.293 40.800 -0.018 0.000 1.025 101 D HN 0.744 nan 8.370 nan 0.000 0.519 102 G N 1.767 110.560 108.800 -0.012 0.000 2.205 102 G HA2 -0.214 3.746 3.960 0.000 0.000 0.180 102 G HA3 -0.214 3.746 3.960 0.000 0.000 0.180 102 G C 0.306 175.203 174.900 -0.004 0.000 1.004 102 G CA -0.141 44.955 45.100 -0.008 0.000 0.670 102 G HN 0.422 nan 8.290 nan 0.000 0.496 103 V N 2.319 122.231 119.914 -0.003 0.000 2.416 103 V HA 0.276 4.396 4.120 0.000 0.000 0.260 103 V C 1.748 177.845 176.094 0.004 0.000 1.018 103 V CA 1.804 64.105 62.300 0.002 0.000 1.120 103 V CB 0.600 32.425 31.823 0.003 0.000 1.081 103 V HN 0.456 nan 8.190 nan 0.000 0.474 104 T N 2.463 117.020 114.554 0.006 0.000 3.057 104 T HA -0.012 4.338 4.350 0.000 0.000 0.254 104 T C 0.679 175.388 174.700 0.013 0.000 1.094 104 T CA 0.240 62.344 62.100 0.007 0.000 1.088 104 T CB -0.073 68.797 68.868 0.003 0.000 0.934 104 T HN 0.779 nan 8.240 nan 0.000 0.497 105 D N 0.847 121.260 120.400 0.022 0.000 2.280 105 D HA 0.303 4.943 4.640 0.000 0.000 0.243 105 D C -1.752 174.580 176.300 0.052 0.000 1.129 105 D CA -2.407 51.615 54.000 0.037 0.000 0.848 105 D CB 1.821 42.646 40.800 0.041 0.000 1.107 105 D HN -0.022 nan 8.370 nan 0.000 0.471 106 P HA -0.221 nan 4.420 nan 0.000 0.217 106 P C 1.059 178.390 177.300 0.051 0.000 1.148 106 P CA 1.044 64.168 63.100 0.039 0.000 0.834 106 P CB 0.015 31.734 31.700 0.032 0.000 0.783 107 H N -0.587 118.482 119.070 -0.001 0.000 2.353 107 H HA -0.070 4.486 4.556 0.000 0.000 0.300 107 H C 1.649 176.976 175.328 -0.002 0.000 1.090 107 H CA 1.457 57.505 56.048 -0.001 0.000 1.327 107 H CB -0.350 29.411 29.762 -0.002 0.000 1.383 107 H HN 0.034 nan 8.280 nan 0.000 0.508 108 N N 0.788 119.592 118.700 0.174 0.000 2.216 108 N HA -0.121 4.619 4.740 0.000 0.000 0.183 108 N C 2.223 177.760 175.510 0.044 0.000 1.017 108 N CA 0.569 53.683 53.050 0.106 0.000 0.861 108 N CB -0.391 38.137 38.487 0.069 0.000 0.986 108 N HN 0.271 nan 8.380 nan 0.000 0.428 109 L N 1.232 122.471 121.223 0.026 0.000 1.989 109 L HA -0.032 4.308 4.340 0.000 0.000 0.211 109 L C 2.117 178.978 176.870 -0.015 0.000 1.071 109 L CA 2.020 56.861 54.840 0.002 0.000 0.749 109 L CB -1.251 40.807 42.059 -0.001 0.000 0.890 109 L HN 0.137 nan 8.230 nan 0.000 0.431 110 G N -1.166 107.613 108.800 -0.035 0.000 2.440 110 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 110 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 110 G C 1.597 176.465 174.900 -0.052 0.000 1.154 110 G CA 0.954 46.018 45.100 -0.060 0.000 0.767 110 G HN 0.691 nan 8.290 nan 0.000 0.552 111 A N -0.194 122.598 122.820 -0.047 0.000 1.933 111 A HA -0.069 4.251 4.320 0.000 0.000 0.218 111 A C 2.537 180.125 177.584 0.007 0.000 1.175 111 A CA 1.746 53.776 52.037 -0.013 0.000 0.628 111 A CB -0.922 18.099 19.000 0.036 0.000 0.814 111 A HN 0.422 nan 8.150 nan 0.000 0.444 112 C N -0.909 118.394 119.300 0.005 0.000 2.435 112 C HA 0.038 4.498 4.460 0.000 0.000 0.279 112 C C 2.568 177.551 174.990 -0.011 0.000 1.321 112 C CA 0.750 59.769 59.018 0.002 0.000 1.752 112 C CB -1.361 26.377 27.740 -0.004 0.000 1.959 112 C HN 0.623 nan 8.230 nan 0.000 0.500 113 L N 0.130 121.342 121.223 -0.018 0.000 2.109 113 L HA -0.099 4.241 4.340 0.000 0.000 0.207 113 L C 2.853 179.716 176.870 -0.012 0.000 1.086 113 L CA 1.198 56.022 54.840 -0.026 0.000 0.760 113 L CB -0.625 41.417 42.059 -0.028 0.000 0.910 113 L HN 0.348 nan 8.230 nan 0.000 0.437 114 R N -0.181 120.321 120.500 0.003 0.000 2.073 114 R HA -0.141 4.199 4.340 0.000 0.000 0.234 114 R C 2.429 178.761 176.300 0.053 0.000 1.134 114 R CA 1.849 57.964 56.100 0.025 0.000 0.952 114 R CB -0.021 30.293 30.300 0.023 0.000 0.850 114 R HN 0.230 nan 8.270 nan 0.000 0.433 115 S N 0.520 116.257 115.700 0.063 0.000 2.368 115 S HA -0.108 4.363 4.470 0.000 0.000 0.224 115 S C 2.024 176.682 174.600 0.097 0.000 1.029 115 S CA 1.052 59.333 58.200 0.135 0.000 0.988 115 S CB -0.208 63.070 63.200 0.131 0.000 0.838 115 S HN 0.539 nan 8.310 nan 0.000 0.462 116 A N 1.727 124.543 122.820 -0.006 0.000 1.933 116 A HA -0.193 4.127 4.320 0.000 0.000 0.218 116 A C 1.882 179.401 177.584 -0.108 0.000 1.175 116 A CA 1.956 53.926 52.037 -0.112 0.000 0.628 116 A CB -0.883 18.034 19.000 -0.137 0.000 0.814 116 A HN 0.545 nan 8.150 nan 0.000 0.444 117 D N -0.410 119.964 120.400 -0.043 0.000 2.097 117 D HA -0.033 4.608 4.640 0.000 0.000 0.195 117 D C 2.023 178.322 176.300 -0.001 0.000 0.989 117 D CA 1.606 55.590 54.000 -0.027 0.000 0.827 117 D CB -0.183 40.617 40.800 0.002 0.000 0.966 117 D HN 0.337 nan 8.370 nan 0.000 0.456 118 A N 0.322 123.179 122.820 0.062 0.000 1.933 118 A HA 0.025 4.345 4.320 0.000 0.000 0.218 118 A C 2.303 179.906 177.584 0.032 0.000 1.175 118 A CA 1.941 54.060 52.037 0.138 0.000 0.628 118 A CB -0.935 18.249 19.000 0.307 0.000 0.814 118 A HN 0.357 nan 8.150 nan 0.000 0.444 119 A N -2.005 120.747 122.820 -0.113 0.000 2.119 119 A HA 0.385 4.705 4.320 0.000 0.000 0.216 119 A C 1.842 179.349 177.584 -0.128 0.000 1.152 119 A CA 1.361 53.176 52.037 -0.370 0.000 0.708 119 A CB -0.800 17.982 19.000 -0.364 0.000 0.805 119 A HN 1.936 nan 8.150 nan 0.000 0.460 120 G N -1.475 107.257 108.800 -0.113 0.000 2.130 120 G HA2 -0.159 3.802 3.960 0.000 0.000 0.216 120 G HA3 -0.159 3.802 3.960 0.000 0.000 0.216 120 G C 0.134 174.903 174.900 -0.219 0.000 0.999 120 G CA 0.019 45.070 45.100 -0.081 0.000 0.686 120 G HN 0.713 nan 8.290 nan 0.000 0.515 121 V N 0.353 120.029 119.914 -0.397 0.000 2.673 121 V HA 0.171 4.291 4.120 0.000 0.000 0.303 121 V C 1.781 177.656 176.094 -0.366 0.000 1.046 121 V CA 0.973 62.901 62.300 -0.619 0.000 1.126 121 V CB 0.769 32.225 31.823 -0.612 0.000 0.934 121 V HN 0.540 nan 8.190 nan 0.000 0.487 122 H N 2.705 121.697 119.070 -0.130 0.000 2.470 122 H HA 0.480 5.036 4.556 0.000 0.000 0.289 122 H C 0.635 175.869 175.328 -0.157 0.000 1.033 122 H CA 0.672 56.660 56.048 -0.099 0.000 1.331 122 H CB 0.355 30.089 29.762 -0.048 0.000 1.414 122 H HN 0.753 nan 8.280 nan 0.000 0.545 123 A N 0.178 122.953 122.820 -0.074 0.000 2.590 123 A HA 0.456 4.776 4.320 0.000 0.000 0.296 123 A C -1.544 175.970 177.584 -0.117 0.000 1.050 123 A CA -0.734 51.230 52.037 -0.121 0.000 0.697 123 A CB 0.807 19.719 19.000 -0.146 0.000 1.277 123 A HN -0.013 nan 8.150 nan 0.000 0.411 124 V N 2.142 121.992 119.914 -0.106 0.000 2.532 124 V HA 0.596 4.716 4.120 0.000 0.000 0.295 124 V C -0.224 175.832 176.094 -0.063 0.000 1.041 124 V CA -0.314 61.934 62.300 -0.087 0.000 0.926 124 V CB 1.534 33.311 31.823 -0.075 0.000 0.992 124 V HN 0.676 nan 8.190 nan 0.000 0.457 125 I N 4.877 125.416 120.570 -0.051 0.000 2.436 125 I HA 0.627 4.797 4.170 0.000 0.000 0.289 125 I C -0.531 175.568 176.117 -0.031 0.000 1.010 125 I CA -0.735 60.544 61.300 -0.036 0.000 1.098 125 I CB 2.013 39.994 38.000 -0.031 0.000 1.266 125 I HN 0.534 nan 8.210 nan 0.000 0.434 126 V N 4.211 124.110 119.914 -0.024 0.000 3.040 126 V HA 0.755 4.875 4.120 0.000 0.000 0.312 126 V C -2.864 173.218 176.094 -0.020 0.000 1.115 126 V CA -2.398 59.889 62.300 -0.022 0.000 0.998 126 V CB 2.061 33.873 31.823 -0.018 0.000 1.042 126 V HN 0.488 nan 8.190 nan 0.000 0.433 127 P HA 0.404 nan 4.420 nan 0.000 0.293 127 P C -0.016 177.275 177.300 -0.016 0.000 1.300 127 P CA -0.437 62.650 63.100 -0.022 0.000 0.792 127 P CB 1.686 33.370 31.700 -0.027 0.000 0.925 128 K N 1.360 121.752 120.400 -0.014 0.000 2.127 128 K HA -0.228 4.092 4.320 0.000 0.000 0.208 128 K C 1.508 178.102 176.600 -0.010 0.000 1.047 128 K CA 1.537 57.818 56.287 -0.010 0.000 0.927 128 K CB -0.336 32.158 32.500 -0.009 0.000 0.716 128 K HN 0.527 nan 8.250 nan 0.000 0.450 129 D N 1.720 122.112 120.400 -0.013 0.000 2.248 129 D HA -0.182 4.458 4.640 0.000 0.000 0.245 129 D C 0.199 176.493 176.300 -0.010 0.000 1.217 129 D CA 1.408 55.400 54.000 -0.013 0.000 1.039 129 D CB 0.024 40.814 40.800 -0.016 0.000 1.615 129 D HN 0.180 nan 8.370 nan 0.000 0.568 130 R N 0.064 120.557 120.500 -0.011 0.000 2.408 130 R HA 0.492 4.832 4.340 0.000 0.000 0.308 130 R C -0.727 175.568 176.300 -0.008 0.000 1.210 130 R CA -0.412 55.683 56.100 -0.009 0.000 1.115 130 R CB 0.288 30.582 30.300 -0.009 0.000 1.127 130 R HN 0.137 nan 8.270 nan 0.000 0.523 131 S N 0.665 116.361 115.700 -0.006 0.000 2.590 131 S HA 0.506 4.976 4.470 0.000 0.000 0.286 131 S C -0.123 174.476 174.600 -0.002 0.000 1.147 131 S CA -0.885 57.312 58.200 -0.005 0.000 0.963 131 S CB 1.174 64.369 63.200 -0.008 0.000 1.124 131 S HN 0.676 nan 8.310 nan 0.000 0.458 132 A N 3.174 125.995 122.820 0.001 0.000 2.504 132 A HA 0.424 4.744 4.320 0.000 0.000 0.257 132 A C 0.334 177.919 177.584 0.002 0.000 1.136 132 A CA 0.217 52.256 52.037 0.005 0.000 0.823 132 A CB -0.010 18.996 19.000 0.010 0.000 1.085 132 A HN 0.827 nan 8.150 nan 0.000 0.521 133 Q N -0.596 119.206 119.800 0.003 0.000 2.309 133 Q HA 0.322 4.663 4.340 0.000 0.000 0.264 133 Q C -0.679 175.320 176.000 -0.002 0.000 1.008 133 Q CA -0.570 55.233 55.803 0.001 0.000 0.853 133 Q CB 1.832 30.571 28.738 0.002 0.000 1.314 133 Q HN 0.675 nan 8.270 nan 0.000 0.448 134 L N 4.585 125.805 121.223 -0.005 0.000 2.436 134 L HA -0.031 4.309 4.340 0.000 0.000 0.244 134 L C 0.249 177.114 176.870 -0.009 0.000 1.396 134 L CA -0.119 54.715 54.840 -0.009 0.000 1.217 134 L CB -0.709 41.343 42.059 -0.010 0.000 1.420 134 L HN 0.558 nan 8.230 nan 0.000 0.434 135 N N 0.412 119.109 118.700 -0.005 0.000 2.431 135 N HA 0.165 4.905 4.740 0.000 0.000 0.289 135 N C 1.054 176.562 175.510 -0.002 0.000 1.277 135 N CA 0.047 53.097 53.050 -0.001 0.000 0.972 135 N CB 0.391 38.881 38.487 0.006 0.000 1.143 135 N HN 0.080 nan 8.380 nan 0.000 0.578 136 A N -1.171 121.655 122.820 0.009 0.000 2.019 136 A HA -0.105 4.215 4.320 0.000 0.000 0.219 136 A C 1.884 179.476 177.584 0.014 0.000 1.164 136 A CA 1.868 53.917 52.037 0.021 0.000 0.644 136 A CB -1.427 17.602 19.000 0.049 0.000 0.805 136 A HN 0.777 nan 8.150 nan 0.000 0.449 137 T N -0.213 114.346 114.554 0.007 0.000 2.942 137 T HA 0.159 4.509 4.350 0.000 0.000 0.265 137 T C 2.212 176.883 174.700 -0.049 0.000 1.062 137 T CA 1.096 63.192 62.100 -0.006 0.000 1.139 137 T CB -0.247 68.632 68.868 0.018 0.000 0.883 137 T HN 0.563 nan 8.240 nan 0.000 0.468 138 A N 2.262 125.060 122.820 -0.037 0.000 1.855 138 A HA -0.072 4.248 4.320 0.000 0.000 0.215 138 A C 2.223 179.771 177.584 -0.060 0.000 1.191 138 A CA 1.321 53.326 52.037 -0.054 0.000 0.613 138 A CB -0.411 18.572 19.000 -0.029 0.000 0.829 138 A HN 0.419 nan 8.150 nan 0.000 0.442 139 K N -0.293 120.082 120.400 -0.043 0.000 2.152 139 K HA -0.164 4.156 4.320 0.000 0.000 0.206 139 K C 2.161 178.732 176.600 -0.048 0.000 1.048 139 K CA 1.332 57.592 56.287 -0.046 0.000 0.933 139 K CB -0.108 32.362 32.500 -0.051 0.000 0.721 139 K HN 0.272 nan 8.250 nan 0.000 0.447 140 K N 1.208 121.581 120.400 -0.045 0.000 1.984 140 K HA -0.095 4.225 4.320 0.000 0.000 0.209 140 K C 2.013 178.560 176.600 -0.087 0.000 1.046 140 K CA 1.273 57.533 56.287 -0.044 0.000 0.934 140 K CB -0.246 32.240 32.500 -0.022 0.000 0.717 140 K HN -0.042 nan 8.250 nan 0.000 0.438 141 V N 1.594 121.421 119.914 -0.146 0.000 2.594 141 V HA -0.186 3.934 4.120 0.000 0.000 0.253 141 V C 2.363 178.387 176.094 -0.117 0.000 1.069 141 V CA 1.703 63.881 62.300 -0.203 0.000 1.082 141 V CB -0.783 30.785 31.823 -0.424 0.000 0.680 141 V HN 0.358 nan 8.190 nan 0.000 0.469 142 A N -1.902 120.869 122.820 -0.082 0.000 2.168 142 A HA -0.137 4.183 4.320 0.000 0.000 0.215 142 A C 1.590 179.173 177.584 -0.003 0.000 1.152 142 A CA 0.808 52.822 52.037 -0.039 0.000 0.716 142 A CB -0.950 18.029 19.000 -0.035 0.000 0.794 142 A HN 0.614 nan 8.150 nan 0.000 0.465 143 C N -1.798 117.495 119.300 -0.010 0.000 3.886 143 C HA -0.133 4.327 4.460 0.000 0.000 0.295 143 C C 1.877 176.946 174.990 0.132 0.000 1.411 143 C CA 0.767 59.809 59.018 0.039 0.000 2.059 143 C CB -2.351 25.441 27.740 0.087 0.000 1.329 143 C HN 1.993 nan 8.230 nan 0.000 0.670 144 G N -1.204 107.637 108.800 0.068 0.000 2.308 144 G HA2 -0.045 3.916 3.960 0.000 0.000 0.221 144 G HA3 -0.045 3.916 3.960 0.000 0.000 0.221 144 G C 1.102 176.018 174.900 0.027 0.000 1.032 144 G CA 0.933 46.071 45.100 0.063 0.000 0.623 144 G HN 1.939 nan 8.290 nan 0.000 0.506 145 A N 0.868 123.704 122.820 0.026 0.000 2.084 145 A HA 0.335 4.655 4.320 0.000 0.000 0.221 145 A C 2.706 180.285 177.584 -0.008 0.000 1.161 145 A CA 2.645 54.687 52.037 0.008 0.000 0.653 145 A CB -0.699 18.305 19.000 0.007 0.000 0.802 145 A HN 1.902 nan 8.150 nan 0.000 0.457 146 A N -0.595 122.217 122.820 -0.015 0.000 2.067 146 A HA -0.058 4.262 4.320 0.000 0.000 0.219 146 A C 1.753 179.324 177.584 -0.022 0.000 1.158 146 A CA 1.399 53.423 52.037 -0.023 0.000 0.661 146 A CB -0.191 18.790 19.000 -0.032 0.000 0.801 146 A HN 0.445 nan 8.150 nan 0.000 0.452 147 E N 0.010 120.197 120.200 -0.022 0.000 2.442 147 E HA -0.017 4.333 4.350 0.000 0.000 0.195 147 E C 1.729 178.322 176.600 -0.012 0.000 1.030 147 E CA 1.078 57.462 56.400 -0.027 0.000 0.869 147 E CB 0.025 29.699 29.700 -0.045 0.000 0.857 147 E HN 0.756 nan 8.360 nan 0.000 0.505 148 S N -0.906 114.790 115.700 -0.006 0.000 2.564 148 S HA 0.134 4.604 4.470 0.000 0.000 0.231 148 S C 0.889 175.484 174.600 -0.009 0.000 1.067 148 S CA -0.361 57.840 58.200 0.001 0.000 0.908 148 S CB 0.412 63.616 63.200 0.006 0.000 0.809 148 S HN -0.071 nan 8.310 nan 0.000 0.491 149 V N 4.242 124.142 119.914 -0.023 0.000 2.370 149 V HA 0.447 4.567 4.120 0.000 0.000 0.279 149 V C -2.729 173.329 176.094 -0.059 0.000 1.029 149 V CA -2.024 60.246 62.300 -0.050 0.000 0.870 149 V CB 0.818 32.605 31.823 -0.061 0.000 0.984 149 V HN 0.154 nan 8.190 nan 0.000 0.451 150 P HA 0.162 nan 4.420 nan 0.000 0.267 150 P C -0.786 176.458 177.300 -0.093 0.000 1.209 150 P CA -0.173 62.846 63.100 -0.135 0.000 0.763 150 P CB 0.478 31.907 31.700 -0.453 0.000 0.816 151 L N 5.999 127.204 121.223 -0.029 0.000 2.280 151 L HA 0.467 4.807 4.340 0.000 0.000 0.287 151 L C -0.939 175.932 176.870 0.001 0.000 1.023 151 L CA -0.212 54.614 54.840 -0.024 0.000 0.819 151 L CB 0.289 42.340 42.059 -0.013 0.000 1.212 151 L HN 0.257 nan 8.230 nan 0.000 0.420 152 I N 5.391 125.954 120.570 -0.011 0.000 2.389 152 I HA 0.445 4.615 4.170 0.000 0.000 0.288 152 I C -0.023 176.097 176.117 0.004 0.000 0.999 152 I CA -0.695 60.613 61.300 0.013 0.000 1.129 152 I CB 1.313 39.320 38.000 0.012 0.000 1.288 152 I HN 0.500 nan 8.210 nan 0.000 0.444 153 R N 4.750 125.256 120.500 0.010 0.000 2.265 153 R HA 0.602 4.942 4.340 0.000 0.000 0.314 153 R C -0.807 175.493 176.300 0.000 0.000 1.053 153 R CA -0.498 55.603 56.100 0.001 0.000 0.931 153 R CB 1.710 32.011 30.300 0.002 0.000 1.024 153 R HN 0.355 nan 8.270 nan 0.000 0.457 154 V N 2.293 122.202 119.914 -0.008 0.000 2.769 154 V HA 0.145 4.265 4.120 0.000 0.000 0.312 154 V C 0.936 177.021 176.094 -0.016 0.000 1.058 154 V CA -0.384 61.909 62.300 -0.011 0.000 0.952 154 V CB 2.140 33.952 31.823 -0.018 0.000 1.019 154 V HN 0.875 nan 8.190 nan 0.000 0.445 155 T N 1.815 116.359 114.554 -0.017 0.000 2.668 155 T HA -0.048 4.302 4.350 0.000 0.000 0.258 155 T C 0.779 175.461 174.700 -0.029 0.000 1.051 155 T CA 1.143 63.232 62.100 -0.019 0.000 1.155 155 T CB -0.117 68.741 68.868 -0.016 0.000 0.864 155 T HN 0.591 nan 8.240 nan 0.000 0.413 156 N N 0.945 119.622 118.700 -0.037 0.000 2.407 156 N HA 0.227 4.967 4.740 0.000 0.000 0.277 156 N C 0.269 175.735 175.510 -0.073 0.000 0.995 156 N CA -0.295 52.722 53.050 -0.056 0.000 0.903 156 N CB 1.795 40.246 38.487 -0.060 0.000 1.218 156 N HN -0.024 nan 8.380 nan 0.000 0.487 157 L N 4.819 125.992 121.223 -0.083 0.000 2.017 157 L HA -0.080 4.260 4.340 0.000 0.000 0.208 157 L C 2.317 179.101 176.870 -0.144 0.000 1.073 157 L CA 1.945 56.730 54.840 -0.091 0.000 0.745 157 L CB -0.721 41.289 42.059 -0.081 0.000 0.894 157 L HN 0.754 nan 8.230 nan 0.000 0.432 158 A N -0.695 121.982 122.820 -0.238 0.000 1.902 158 A HA -0.270 4.050 4.320 0.000 0.000 0.217 158 A C 2.526 179.944 177.584 -0.277 0.000 1.181 158 A CA 1.886 53.643 52.037 -0.465 0.000 0.623 158 A CB -0.640 17.920 19.000 -0.733 0.000 0.818 158 A HN 0.479 nan 8.150 nan 0.000 0.443 159 R N -0.696 119.710 120.500 -0.157 0.000 2.096 159 R HA -0.060 4.280 4.340 0.000 0.000 0.235 159 R C 0.726 176.997 176.300 -0.048 0.000 1.127 159 R CA 1.511 57.566 56.100 -0.075 0.000 0.968 159 R CB -0.491 29.779 30.300 -0.049 0.000 0.861 159 R HN 0.458 nan 8.270 nan 0.000 0.440 165 Q N 1.217 121.028 119.800 0.019 0.000 2.124 165 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 165 Q C 1.502 177.518 176.000 0.028 0.000 0.977 165 Q CA 1.907 57.720 55.803 0.016 0.000 0.850 165 Q CB 0.048 28.780 28.738 -0.010 0.000 0.901 165 Q HN 0.388 nan 8.270 nan 0.000 0.429 166 E N 0.401 120.615 120.200 0.024 0.000 2.333 166 E HA -0.151 4.199 4.350 0.000 0.000 0.198 166 E C 0.683 177.301 176.600 0.030 0.000 1.007 166 E CA 0.591 57.006 56.400 0.025 0.000 0.845 166 E CB 0.315 30.028 29.700 0.021 0.000 0.766 166 E HN 0.176 nan 8.360 nan 0.000 0.507 167 E N 0.598 120.819 120.200 0.034 0.000 2.423 167 E HA 0.046 4.397 4.350 0.000 0.000 0.198 167 E C -0.421 176.209 176.600 0.050 0.000 1.038 167 E CA -0.162 56.261 56.400 0.037 0.000 1.011 167 E CB 0.140 29.860 29.700 0.034 0.000 1.118 167 E HN 0.193 nan 8.360 nan 0.000 0.451 168 N N 0.444 119.179 118.700 0.059 0.000 2.725 168 N HA -0.220 4.520 4.740 0.000 0.000 0.249 168 N C -0.413 175.165 175.510 0.113 0.000 1.103 168 N CA 0.718 53.818 53.050 0.084 0.000 0.707 168 N CB -1.671 36.858 38.487 0.071 0.000 1.043 168 N HN 0.335 nan 8.380 nan 0.000 0.553 169 I N 0.049 120.685 120.570 0.109 0.000 2.336 169 I HA 0.208 4.378 4.170 0.000 0.000 0.292 169 I C 0.704 176.928 176.117 0.180 0.000 0.991 169 I CA -0.708 60.677 61.300 0.142 0.000 1.227 169 I CB 1.179 39.244 38.000 0.107 0.000 1.366 169 I HN 0.073 nan 8.210 nan 0.000 0.466 170 W N 8.053 129.377 121.300 0.040 0.000 2.238 170 W HA 0.416 5.076 4.660 0.000 0.000 0.321 170 W C -1.219 175.328 176.519 0.048 0.000 1.293 170 W CA -0.405 56.963 57.345 0.039 0.000 1.204 170 W CB 0.843 30.323 29.460 0.033 0.000 1.167 170 W HN 0.326 nan 8.180 nan 0.000 0.553 171 I N 7.157 127.462 120.570 -0.441 0.000 2.355 171 I HA 0.151 4.321 4.170 0.000 0.000 0.288 171 I C -0.463 175.480 176.117 -0.289 0.000 0.999 171 I CA -0.887 60.266 61.300 -0.246 0.000 1.163 171 I CB 1.375 39.264 38.000 -0.185 0.000 1.316 171 I HN -0.052 nan 8.210 nan 0.000 0.454 172 V N 4.834 124.733 119.914 -0.026 0.000 2.417 172 V HA 0.727 4.848 4.120 0.000 0.000 0.291 172 V C 0.495 176.599 176.094 0.017 0.000 1.024 172 V CA -0.534 61.794 62.300 0.047 0.000 0.861 172 V CB 1.422 33.362 31.823 0.195 0.000 0.985 172 V HN 0.857 nan 8.190 nan 0.000 0.436 173 G N 1.879 110.673 108.800 -0.011 0.000 2.448 173 G HA2 0.591 4.551 3.960 0.000 0.000 0.324 173 G HA3 0.591 4.551 3.960 0.000 0.000 0.324 173 G C -0.543 174.340 174.900 -0.028 0.000 1.203 173 G CA -0.476 44.613 45.100 -0.018 0.000 0.954 173 G HN 0.560 nan 8.290 nan 0.000 0.480 174 T N 0.378 114.916 114.554 -0.027 0.000 2.882 174 T HA 0.671 5.021 4.350 0.000 0.000 0.287 174 T C 0.112 174.789 174.700 -0.040 0.000 0.992 174 T CA 0.492 62.567 62.100 -0.041 0.000 1.076 174 T CB 1.290 70.139 68.868 -0.032 0.000 0.961 174 T HN 1.325 nan 8.240 nan 0.000 0.490 175 A N 1.511 124.300 122.820 -0.051 0.000 2.583 175 A HA 0.633 4.953 4.320 0.000 0.000 0.298 175 A C 0.925 178.482 177.584 -0.045 0.000 1.055 175 A CA -0.277 51.736 52.037 -0.040 0.000 0.714 175 A CB 0.397 19.376 19.000 -0.035 0.000 1.277 175 A HN 0.820 nan 8.150 nan 0.000 0.406 176 G N 0.236 109.018 108.800 -0.030 0.000 2.443 176 G HA2 0.025 3.985 3.960 0.000 0.000 0.219 176 G HA3 0.025 3.985 3.960 0.000 0.000 0.219 176 G C 0.829 175.715 174.900 -0.023 0.000 1.131 176 G CA 1.542 46.627 45.100 -0.026 0.000 0.775 176 G HN 0.784 nan 8.290 nan 0.000 0.547 177 E N 1.244 121.431 120.200 -0.021 0.000 2.049 177 E HA 0.054 4.404 4.350 0.000 0.000 0.198 177 E C 1.969 178.559 176.600 -0.017 0.000 1.007 177 E CA 0.586 56.977 56.400 -0.014 0.000 0.809 177 E CB -0.694 28.999 29.700 -0.011 0.000 0.749 177 E HN 0.461 nan 8.360 nan 0.000 0.450 178 A N 2.083 124.878 122.820 -0.041 0.000 2.485 178 A HA -0.191 4.129 4.320 0.000 0.000 0.261 178 A C 0.860 178.427 177.584 -0.028 0.000 1.079 178 A CA 1.274 53.265 52.037 -0.078 0.000 1.106 178 A CB -0.038 18.865 19.000 -0.161 0.000 0.833 178 A HN 0.442 nan 8.150 nan 0.000 0.399 179 D N 1.363 121.788 120.400 0.042 0.000 2.349 179 D HA 0.041 4.681 4.640 0.000 0.000 0.214 179 D C 0.466 176.903 176.300 0.229 0.000 1.063 179 D CA 0.957 55.042 54.000 0.142 0.000 0.847 179 D CB -0.044 40.867 40.800 0.185 0.000 0.933 179 D HN 0.851 nan 8.370 nan 0.000 0.513 180 H N -1.418 117.665 119.070 0.022 0.000 2.981 180 H HA 0.380 4.936 4.556 0.000 0.000 0.327 180 H C -0.484 174.850 175.328 0.009 0.000 1.342 180 H CA -0.645 55.416 56.048 0.023 0.000 1.123 180 H CB 0.640 30.421 29.762 0.031 0.000 1.851 180 H HN -0.075 nan 8.280 nan 0.000 0.531 181 T N -1.609 112.983 114.554 0.063 0.000 2.862 181 T HA 0.244 4.594 4.350 0.000 0.000 0.276 181 T C 1.321 175.964 174.700 -0.095 0.000 0.974 181 T CA -0.447 61.621 62.100 -0.053 0.000 0.966 181 T CB 1.153 70.023 68.868 0.003 0.000 1.072 181 T HN 0.485 nan 8.240 nan 0.000 0.538 182 L N 0.313 121.372 121.223 -0.272 0.000 2.127 182 L HA 0.002 4.342 4.340 0.000 0.000 0.211 182 L C 1.644 178.326 176.870 -0.313 0.000 1.089 182 L CA 1.679 56.309 54.840 -0.350 0.000 0.757 182 L CB -1.166 40.545 42.059 -0.580 0.000 0.899 182 L HN 0.761 nan 8.230 nan 0.000 0.434 183 Y N -0.444 119.896 120.300 0.066 0.000 2.529 183 Y HA 0.156 4.706 4.550 0.000 0.000 0.290 183 Y C 1.573 177.513 175.900 0.066 0.000 1.177 183 Y CA 0.135 58.270 58.100 0.058 0.000 1.305 183 Y CB -0.516 37.971 38.460 0.044 0.000 1.047 183 Y HN 0.416 nan 8.280 nan 0.000 0.522 184 Q N -0.884 119.016 119.800 0.166 0.000 2.165 184 Q HA 0.230 4.570 4.340 0.000 0.000 0.245 184 Q C 0.073 176.175 176.000 0.170 0.000 0.841 184 Q CA -0.157 55.740 55.803 0.157 0.000 1.078 184 Q CB 0.987 29.832 28.738 0.178 0.000 1.169 184 Q HN 0.048 nan 8.270 nan 0.000 0.475 185 S N 0.226 116.013 115.700 0.145 0.000 2.568 185 S HA 0.528 4.998 4.470 0.000 0.000 0.302 185 S C -0.662 173.962 174.600 0.040 0.000 1.082 185 S CA -0.588 57.692 58.200 0.133 0.000 1.009 185 S CB 1.133 64.423 63.200 0.150 0.000 1.069 185 S HN 0.087 nan 8.310 nan 0.000 0.500 189 G N 1.027 109.771 108.800 -0.093 0.000 2.642 189 G HA2 -0.108 3.852 3.960 0.000 0.000 0.231 189 G HA3 -0.108 3.852 3.960 0.000 0.000 0.231 189 G C -0.724 174.183 174.900 0.012 0.000 1.338 189 G CA -0.366 44.709 45.100 -0.042 0.000 0.883 189 G HN 1.031 nan 8.290 nan 0.000 0.570 190 R N -0.296 120.241 120.500 0.062 0.000 2.343 190 R HA 0.443 4.783 4.340 0.000 0.000 0.326 190 R C -0.193 176.214 176.300 0.178 0.000 1.055 190 R CA -0.083 56.087 56.100 0.117 0.000 0.961 190 R CB 0.516 30.885 30.300 0.115 0.000 0.978 190 R HN 0.577 nan 8.270 nan 0.000 0.443 191 L N 1.681 123.025 121.223 0.202 0.000 2.409 191 L HA 0.680 5.020 4.340 0.000 0.000 0.262 191 L C -1.449 175.577 176.870 0.260 0.000 0.992 191 L CA -0.482 54.514 54.840 0.260 0.000 0.817 191 L CB 2.326 44.528 42.059 0.237 0.000 1.350 191 L HN 0.694 nan 8.230 nan 0.000 0.411 192 A N 4.086 127.031 122.820 0.208 0.000 2.385 192 A HA 0.658 4.978 4.320 0.000 0.000 0.290 192 A C -1.723 175.926 177.584 0.108 0.000 1.094 192 A CA -0.424 51.688 52.037 0.126 0.000 0.729 192 A CB 1.089 20.130 19.000 0.068 0.000 1.194 192 A HN 0.739 nan 8.150 nan 0.000 0.442 193 L N 4.059 125.336 121.223 0.089 0.000 2.312 193 L HA 0.753 5.094 4.340 0.000 0.000 0.281 193 L C -0.455 176.426 176.870 0.018 0.000 1.070 193 L CA 0.146 55.028 54.840 0.069 0.000 0.805 193 L CB 1.346 43.451 42.059 0.077 0.000 1.174 193 L HN 0.477 nan 8.230 nan 0.000 0.434 197 A N -0.548 122.268 122.820 -0.007 0.000 2.280 197 A HA 0.674 4.994 4.320 0.000 0.000 0.268 197 A C 1.115 178.696 177.584 -0.004 0.000 1.111 197 A CA 0.839 52.873 52.037 -0.004 0.000 0.814 197 A CB 0.468 19.465 19.000 -0.005 0.000 1.093 197 A HN 0.805 nan 8.150 nan 0.000 0.498 198 E N -0.093 120.105 120.200 -0.003 0.000 2.014 198 E HA -0.011 4.339 4.350 0.000 0.000 0.190 198 E C 2.098 178.696 176.600 -0.004 0.000 0.980 198 E CA 0.987 57.385 56.400 -0.003 0.000 0.807 198 E CB -0.388 29.310 29.700 -0.003 0.000 0.770 198 E HN 0.840 nan 8.360 nan 0.000 0.451 199 G N 0.901 109.699 108.800 -0.004 0.000 2.491 199 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 199 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 199 G C 1.402 176.299 174.900 -0.005 0.000 1.180 199 G CA 1.115 46.212 45.100 -0.005 0.000 0.774 199 G HN 0.197 nan 8.290 nan 0.000 0.562 200 E N -0.324 119.874 120.200 -0.005 0.000 2.175 200 E HA 0.324 4.674 4.350 0.000 0.000 0.195 200 E C 1.401 177.997 176.600 -0.006 0.000 0.934 200 E CA 0.768 57.165 56.400 -0.005 0.000 0.870 200 E CB 0.356 30.053 29.700 -0.005 0.000 0.838 200 E HN 0.552 nan 8.360 nan 0.000 0.474 204 R N 1.425 121.930 120.500 0.008 0.000 2.113 204 R HA -0.147 4.193 4.340 0.000 0.000 0.244 204 R C 1.418 177.741 176.300 0.037 0.000 1.142 204 R CA 2.020 58.129 56.100 0.016 0.000 0.953 204 R CB -0.249 30.059 30.300 0.012 0.000 0.860 204 R HN 0.587 nan 8.270 nan 0.000 0.438 205 L N -0.321 120.928 121.223 0.043 0.000 2.201 205 L HA -0.113 4.227 4.340 0.000 0.000 0.212 205 L C 2.383 179.326 176.870 0.121 0.000 1.105 205 L CA 1.480 56.373 54.840 0.089 0.000 0.775 205 L CB -0.548 41.532 42.059 0.034 0.000 0.913 205 L HN 0.226 nan 8.230 nan 0.000 0.440 206 T N -0.839 113.740 114.554 0.041 0.000 2.770 206 T HA -0.158 4.192 4.350 0.000 0.000 0.263 206 T C 2.043 176.778 174.700 0.057 0.000 1.039 206 T CA 0.981 63.095 62.100 0.023 0.000 1.142 206 T CB -0.133 68.730 68.868 -0.008 0.000 0.868 206 T HN 0.233 nan 8.240 nan 0.000 0.435 207 R N 1.248 121.769 120.500 0.035 0.000 2.083 207 R HA -0.117 4.223 4.340 0.000 0.000 0.237 207 R C 2.054 178.362 176.300 0.012 0.000 1.137 207 R CA 1.666 57.775 56.100 0.014 0.000 0.951 207 R CB -0.133 30.170 30.300 0.004 0.000 0.851 207 R HN 0.494 nan 8.270 nan 0.000 0.434 208 E N -1.239 118.980 120.200 0.032 0.000 2.472 208 E HA -0.155 4.195 4.350 0.000 0.000 0.200 208 E C 0.843 177.363 176.600 -0.133 0.000 1.046 208 E CA 0.684 57.063 56.400 -0.035 0.000 0.871 208 E CB 0.068 29.746 29.700 -0.036 0.000 0.806 208 E HN 0.552 nan 8.360 nan 0.000 0.533 209 H N -1.300 117.734 119.070 -0.060 0.000 2.586 209 H HA 0.168 4.724 4.556 0.000 0.000 0.273 209 H C 0.063 175.325 175.328 -0.111 0.000 0.997 209 H CA -0.400 55.603 56.048 -0.074 0.000 1.177 209 H CB 0.328 30.055 29.762 -0.059 0.000 1.471 209 H HN 0.055 nan 8.280 nan 0.000 0.538 210 C N 0.973 120.245 119.300 -0.048 0.000 2.534 210 C HA 0.053 4.514 4.460 0.000 0.000 0.385 210 C C 1.560 176.406 174.990 -0.241 0.000 1.264 210 C CA -0.609 58.327 59.018 -0.136 0.000 2.342 210 C CB 1.105 28.783 27.740 -0.103 0.000 2.564 210 C HN 0.564 nan 8.230 nan 0.000 0.603 211 D N 0.314 120.442 120.400 -0.453 0.000 2.277 211 D HA 0.002 4.643 4.640 0.000 0.000 0.208 211 D C 0.624 176.663 176.300 -0.435 0.000 0.962 211 D CA 1.198 54.798 54.000 -0.667 0.000 0.865 211 D CB 0.433 40.298 40.800 -1.558 0.000 0.939 211 D HN 0.748 nan 8.370 nan 0.000 0.510 212 E N -0.079 119.960 120.200 -0.269 0.000 2.372 212 E HA 0.387 4.738 4.350 0.000 0.000 0.279 212 E C -1.629 174.987 176.600 0.027 0.000 0.946 212 E CA -0.536 55.891 56.400 0.044 0.000 0.769 212 E CB 1.689 31.606 29.700 0.362 0.000 1.230 212 E HN -0.137 nan 8.360 nan 0.000 0.442 213 L N 4.958 126.203 121.223 0.037 0.000 2.346 213 L HA 0.639 4.979 4.340 0.000 0.000 0.276 213 L C -0.183 176.548 176.870 -0.233 0.000 1.006 213 L CA -0.909 53.894 54.840 -0.060 0.000 0.817 213 L CB 1.445 43.475 42.059 -0.049 0.000 1.272 213 L HN 0.524 nan 8.230 nan 0.000 0.421 214 I N -0.190 120.254 120.570 -0.211 0.000 2.892 214 I HA 0.808 4.978 4.170 0.000 0.000 0.306 214 I C -0.275 175.726 176.117 -0.194 0.000 1.078 214 I CA -0.556 60.559 61.300 -0.309 0.000 1.032 214 I CB 2.352 40.236 38.000 -0.193 0.000 1.229 214 I HN 0.595 nan 8.210 nan 0.000 0.435 215 S N 3.601 119.188 115.700 -0.189 0.000 2.599 215 S HA 0.742 5.212 4.470 0.000 0.000 0.294 215 S C -0.715 173.813 174.600 -0.120 0.000 1.094 215 S CA -0.841 57.288 58.200 -0.117 0.000 0.931 215 S CB 1.888 65.039 63.200 -0.082 0.000 1.093 215 S HN 0.608 nan 8.310 nan 0.000 0.488 216 I N 2.248 122.768 120.570 -0.082 0.000 2.321 216 I HA 0.361 4.531 4.170 0.000 0.000 0.291 216 I C -1.955 174.155 176.117 -0.012 0.000 0.998 216 I CA -1.992 59.263 61.300 -0.074 0.000 1.227 216 I CB 0.634 38.607 38.000 -0.045 0.000 1.368 216 I HN 0.553 nan 8.210 nan 0.000 0.466 220 G N 0.547 109.355 108.800 0.014 0.000 2.412 220 G HA2 0.472 4.433 3.960 0.000 0.000 0.318 220 G HA3 0.472 4.433 3.960 0.000 0.000 0.318 220 G C 0.922 175.828 174.900 0.010 0.000 1.146 220 G CA 0.778 45.885 45.100 0.011 0.000 0.882 220 G HN 0.980 nan 8.290 nan 0.000 0.501 221 S N 0.004 115.709 115.700 0.009 0.000 2.522 221 S HA -0.073 4.397 4.470 0.000 0.000 0.227 221 S C 1.551 176.155 174.600 0.006 0.000 0.986 221 S CA 0.968 59.172 58.200 0.008 0.000 0.929 221 S CB 0.347 63.551 63.200 0.007 0.000 0.769 221 S HN 0.555 nan 8.310 nan 0.000 0.529 222 V N 1.076 120.993 119.914 0.005 0.000 3.528 222 V HA 0.306 4.426 4.120 0.000 0.000 0.294 222 V C 0.387 176.483 176.094 0.004 0.000 1.404 222 V CA -0.073 62.229 62.300 0.003 0.000 1.065 222 V CB 0.056 31.880 31.823 0.003 0.000 0.904 222 V HN 0.464 nan 8.190 nan 0.000 0.435 223 S N 1.198 116.902 115.700 0.006 0.000 2.572 223 S HA 0.391 4.861 4.470 0.000 0.000 0.267 223 S C 0.123 174.726 174.600 0.005 0.000 1.361 223 S CA 0.778 58.982 58.200 0.006 0.000 1.009 223 S CB 0.964 64.170 63.200 0.010 0.000 0.888 223 S HN 0.817 nan 8.310 nan 0.000 0.553 224 S N 0.686 116.388 115.700 0.005 0.000 2.556 224 S HA 0.504 4.974 4.470 0.000 0.000 0.280 224 S C -1.681 172.921 174.600 0.004 0.000 1.141 224 S CA -0.907 57.295 58.200 0.003 0.000 0.883 224 S CB 0.196 63.397 63.200 0.000 0.000 1.103 224 S HN 0.527 nan 8.310 nan 0.000 0.453 225 L N 3.700 124.926 121.223 0.004 0.000 2.334 225 L HA 0.579 4.919 4.340 0.000 0.000 0.273 225 L C 0.715 177.587 176.870 0.004 0.000 1.013 225 L CA -1.031 53.812 54.840 0.006 0.000 0.816 225 L CB 1.598 43.663 42.059 0.011 0.000 1.278 225 L HN 0.808 nan 8.230 nan 0.000 0.431 226 N N 0.875 119.577 118.700 0.004 0.000 2.416 226 N HA -0.004 4.736 4.740 0.000 0.000 0.246 226 N C 1.019 176.535 175.510 0.011 0.000 1.260 226 N CA -0.041 53.012 53.050 0.005 0.000 0.897 226 N CB 1.779 40.269 38.487 0.005 0.000 1.110 226 N HN 0.528 nan 8.380 nan 0.000 0.439 227 V N 1.199 121.120 119.914 0.012 0.000 2.407 227 V HA -0.175 3.946 4.120 0.000 0.000 0.248 227 V C 2.299 178.406 176.094 0.021 0.000 1.055 227 V CA 1.713 64.021 62.300 0.014 0.000 1.049 227 V CB -1.046 30.784 31.823 0.012 0.000 0.662 227 V HN 0.608 nan 8.190 nan 0.000 0.455 228 S N 0.774 116.492 115.700 0.029 0.000 2.348 228 S HA -0.139 4.331 4.470 0.000 0.000 0.221 228 S C 2.045 176.664 174.600 0.032 0.000 1.033 228 S CA 1.714 59.935 58.200 0.034 0.000 1.010 228 S CB -0.459 62.770 63.200 0.048 0.000 0.891 228 S HN 0.498 nan 8.310 nan 0.000 0.442 229 V N 2.182 122.112 119.914 0.026 0.000 2.287 229 V HA -0.225 3.895 4.120 0.000 0.000 0.248 229 V C 2.658 178.769 176.094 0.029 0.000 1.053 229 V CA 1.771 64.083 62.300 0.020 0.000 1.027 229 V CB -1.326 30.506 31.823 0.014 0.000 0.646 229 V HN 0.544 nan 8.190 nan 0.000 0.447 230 A N -0.251 122.585 122.820 0.026 0.000 1.902 230 A HA -0.232 4.088 4.320 0.000 0.000 0.217 230 A C 2.404 180.012 177.584 0.039 0.000 1.181 230 A CA 2.533 54.586 52.037 0.027 0.000 0.623 230 A CB -1.052 17.956 19.000 0.014 0.000 0.818 230 A HN 0.504 nan 8.150 nan 0.000 0.443 231 T N -0.175 114.402 114.554 0.038 0.000 2.652 231 T HA -0.098 4.252 4.350 0.000 0.000 0.267 231 T C 1.980 176.736 174.700 0.092 0.000 1.039 231 T CA 1.708 63.836 62.100 0.046 0.000 1.153 231 T CB -0.756 68.131 68.868 0.031 0.000 0.863 231 T HN 0.603 nan 8.240 nan 0.000 0.428 232 G N 0.988 109.848 108.800 0.100 0.000 2.418 232 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 232 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 232 G C 1.550 176.575 174.900 0.209 0.000 1.158 232 G CA 0.492 45.692 45.100 0.166 0.000 0.771 232 G HN 0.500 nan 8.290 nan 0.000 0.545 233 I N 0.176 120.819 120.570 0.122 0.000 2.315 233 I HA -0.173 3.998 4.170 0.000 0.000 0.248 233 I C 2.683 178.903 176.117 0.172 0.000 1.117 233 I CA 0.505 61.887 61.300 0.136 0.000 1.404 233 I CB -0.157 37.899 38.000 0.094 0.000 1.071 233 I HN 0.214 nan 8.210 nan 0.000 0.419 234 C N -0.147 119.231 119.300 0.130 0.000 2.500 234 C HA -0.055 4.405 4.460 0.000 0.000 0.279 234 C C 2.573 177.664 174.990 0.169 0.000 1.288 234 C CA -0.010 59.072 59.018 0.107 0.000 1.710 234 C CB -0.735 27.040 27.740 0.057 0.000 2.052 234 C HN 0.392 nan 8.230 nan 0.000 0.488 235 L N 0.186 121.523 121.223 0.191 0.000 2.081 235 L HA -0.109 4.231 4.340 0.000 0.000 0.212 235 L C 1.980 178.964 176.870 0.189 0.000 1.080 235 L CA 1.943 56.900 54.840 0.195 0.000 0.754 235 L CB -1.381 40.746 42.059 0.113 0.000 0.893 235 L HN 0.270 nan 8.230 nan 0.000 0.433 236 F N -0.564 119.460 119.950 0.123 0.000 2.512 236 F HA -0.068 4.459 4.527 0.000 0.000 0.296 236 F C 2.393 178.261 175.800 0.113 0.000 1.110 236 F CA 0.647 58.715 58.000 0.113 0.000 1.446 236 F CB -0.181 38.870 39.000 0.085 0.000 1.092 236 F HN 0.127 nan 8.300 nan 0.000 0.554 237 E N 0.948 121.312 120.200 0.273 0.000 2.150 237 E HA -0.137 4.213 4.350 0.000 0.000 0.193 237 E C 2.122 178.802 176.600 0.133 0.000 0.985 237 E CA 1.350 57.890 56.400 0.233 0.000 0.814 237 E CB -0.334 29.502 29.700 0.227 0.000 0.752 237 E HN 0.228 nan 8.360 nan 0.000 0.466 238 A N 0.154 123.037 122.820 0.105 0.000 1.855 238 A HA -0.090 4.230 4.320 0.000 0.000 0.215 238 A C 2.521 180.044 177.584 -0.102 0.000 1.191 238 A CA 1.543 53.582 52.037 0.004 0.000 0.613 238 A CB -0.870 18.186 19.000 0.094 0.000 0.829 238 A HN 0.171 nan 8.150 nan 0.000 0.442 239 V N 0.534 120.395 119.914 -0.088 0.000 2.324 239 V HA -0.320 3.800 4.120 0.000 0.000 0.250 239 V C 2.681 178.730 176.094 -0.075 0.000 1.060 239 V CA 2.483 64.684 62.300 -0.165 0.000 1.042 239 V CB -0.908 30.715 31.823 -0.333 0.000 0.650 239 V HN 0.682 nan 8.190 nan 0.000 0.450 240 R N -0.067 120.441 120.500 0.013 0.000 2.080 240 R HA -0.223 4.117 4.340 0.000 0.000 0.236 240 R C 2.376 178.675 176.300 -0.002 0.000 1.137 240 R CA 2.148 58.270 56.100 0.036 0.000 0.943 240 R CB -0.305 30.048 30.300 0.089 0.000 0.846 240 R HN 0.588 nan 8.270 nan 0.000 0.431 241 Q N -0.363 119.432 119.800 -0.009 0.000 2.291 241 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 241 Q C 1.850 177.806 176.000 -0.073 0.000 0.970 241 Q CA 1.208 56.993 55.803 -0.030 0.000 0.876 241 Q CB 0.105 28.829 28.738 -0.024 0.000 0.935 241 Q HN 0.369 nan 8.270 nan 0.000 0.455 242 R N 0.509 120.940 120.500 -0.116 0.000 2.317 242 R HA 0.063 4.403 4.340 0.000 0.000 0.208 242 R C 1.070 177.307 176.300 -0.106 0.000 0.914 242 R CA 0.138 56.148 56.100 -0.151 0.000 1.060 242 R CB 0.327 30.465 30.300 -0.271 0.000 1.015 242 R HN 0.124 nan 8.270 nan 0.000 0.498 243 S N 0.000 115.657 115.700 -0.071 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 243 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517