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 2r9r_1_A DATA FIRST_RESID 36 DATA SEQUENCE LQFYRNLGKS GLRVSCLGLG TWVTFGGQIT DEMAEHLMTL AYDNGINLFD DATA SEQUENCE TAEVYAAGKA EVVLGNIIKK KGWRRSSLVI TTKIFWGGKA ETERGLSRKH DATA SEQUENCE IIEGLKASLE RLQLEYVDVV FANRPDPNTP MEETVRAMTH VINQGMAMYW DATA SEQUENCE GTSRWSSMEI MEAYSVARQF NLIPPICEQA EYHMFQREKV EVQLPELFHK DATA SEQUENCE IGVGAMTWSP LACGIVSGKY DSGIPPYSRA SLKGYQWLKD KILSEEGRRQ DATA SEQUENCE QAKLKELQAI AERLGCTLPQ LAIAWCLRNE GVSSVLLGAS NAEQLMENIG DATA SEQUENCE AIQVLPKLSS SIVHEIDSIL GNKPYS 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.888 176.870 0.029 0.000 1.165 36 L CA 0.000 54.847 54.840 0.012 0.000 0.813 36 L CB 0.000 42.064 42.059 0.009 0.000 0.961 37 Q N 0.888 120.701 119.800 0.022 0.000 2.337 37 Q HA 0.208 4.548 4.340 -0.000 0.000 0.255 37 Q C 0.543 176.563 176.000 0.032 0.000 0.997 37 Q CA -0.038 55.794 55.803 0.048 0.000 0.925 37 Q CB 1.124 29.888 28.738 0.043 0.000 1.212 37 Q HN 0.153 nan 8.270 nan 0.000 0.436 38 F N 2.978 122.852 119.950 -0.127 0.000 2.126 38 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 38 F C -0.026 175.555 175.800 -0.365 0.000 1.096 38 F CA 1.337 59.164 58.000 -0.287 0.000 1.255 38 F CB 0.287 39.028 39.000 -0.431 0.000 0.997 38 F HN 0.476 nan 8.300 nan 0.000 0.479 39 Y N 0.897 121.224 120.300 0.045 0.000 2.387 39 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 39 Y C 0.071 175.933 175.900 -0.064 0.000 1.133 39 Y CA -0.993 57.075 58.100 -0.053 0.000 1.152 39 Y CB 0.994 39.484 38.460 0.050 0.000 1.215 39 Y HN -0.108 nan 8.280 nan 0.000 0.466 40 R N 0.328 120.878 120.500 0.082 0.000 2.764 40 R HA 0.491 4.831 4.340 -0.000 0.000 0.270 40 R C -1.774 174.533 176.300 0.012 0.000 1.014 40 R CA -1.227 54.889 56.100 0.026 0.000 0.904 40 R CB 0.866 31.144 30.300 -0.037 0.000 1.236 40 R HN 0.491 nan 8.270 nan 0.000 0.466 41 N N 0.524 119.228 118.700 0.006 0.000 2.492 41 N HA 0.079 4.818 4.740 -0.000 0.000 0.260 41 N C -0.814 174.677 175.510 -0.031 0.000 1.215 41 N CA -0.374 52.668 53.050 -0.012 0.000 0.923 41 N CB 0.496 38.984 38.487 0.003 0.000 1.092 41 N HN 0.421 nan 8.380 nan 0.000 0.448 42 L N 3.017 124.196 121.223 -0.073 0.000 2.363 42 L HA 0.352 4.692 4.340 -0.000 0.000 0.286 42 L C 1.108 177.937 176.870 -0.069 0.000 1.106 42 L CA 0.813 55.601 54.840 -0.087 0.000 0.859 42 L CB -1.021 40.953 42.059 -0.142 0.000 1.223 42 L HN 0.811 nan 8.230 nan 0.000 0.446 43 G N 5.020 113.827 108.800 0.011 0.000 2.550 43 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.277 43 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.277 43 G C 0.625 175.586 174.900 0.101 0.000 1.190 43 G CA 0.463 45.637 45.100 0.123 0.000 0.971 43 G HN 0.624 nan 8.290 nan 0.000 0.559 44 K N 1.017 121.401 120.400 -0.027 0.000 2.440 44 K HA 0.379 4.699 4.320 -0.000 0.000 0.206 44 K C 1.387 177.946 176.600 -0.069 0.000 1.025 44 K CA 0.585 56.828 56.287 -0.073 0.000 1.135 44 K CB 0.490 32.892 32.500 -0.163 0.000 0.856 44 K HN 0.699 nan 8.250 nan 0.000 0.502 45 S N -1.139 114.505 115.700 -0.092 0.000 2.626 45 S HA 0.136 4.606 4.470 -0.000 0.000 0.257 45 S C 1.288 175.839 174.600 -0.082 0.000 1.288 45 S CA -0.247 57.888 58.200 -0.108 0.000 0.980 45 S CB 1.167 64.202 63.200 -0.275 0.000 0.975 45 S HN 0.217 nan 8.310 nan 0.000 0.577 46 G N -0.852 107.923 108.800 -0.041 0.000 2.985 46 G HA2 0.233 4.193 3.960 -0.000 0.000 0.209 46 G HA3 0.233 4.193 3.960 -0.000 0.000 0.209 46 G C 0.074 174.955 174.900 -0.031 0.000 1.165 46 G CA -0.257 44.839 45.100 -0.006 0.000 0.776 46 G HN 0.587 nan 8.290 nan 0.000 0.541 47 L N 1.955 123.088 121.223 -0.149 0.000 2.361 47 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 47 L C -0.130 176.686 176.870 -0.090 0.000 1.113 47 L CA -0.690 54.060 54.840 -0.149 0.000 0.849 47 L CB 0.443 42.262 42.059 -0.401 0.000 1.155 47 L HN -0.069 nan 8.230 nan 0.000 0.452 48 R N 5.495 125.971 120.500 -0.039 0.000 2.207 48 R HA 0.544 4.884 4.340 -0.000 0.000 0.334 48 R C -0.849 175.462 176.300 0.018 0.000 1.013 48 R CA -0.501 55.588 56.100 -0.019 0.000 0.858 48 R CB 1.198 31.468 30.300 -0.049 0.000 1.094 48 R HN 0.574 nan 8.270 nan 0.000 0.457 49 V N -0.872 119.072 119.914 0.050 0.000 2.960 49 V HA 0.579 4.699 4.120 -0.000 0.000 0.315 49 V C 0.414 176.568 176.094 0.100 0.000 1.087 49 V CA -1.129 61.214 62.300 0.070 0.000 0.982 49 V CB 1.966 33.784 31.823 -0.008 0.000 1.039 49 V HN 0.759 nan 8.190 nan 0.000 0.437 50 S N 0.847 116.563 115.700 0.025 0.000 2.572 50 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 50 S C 1.331 175.634 174.600 -0.496 0.000 1.341 50 S CA -0.024 57.894 58.200 -0.469 0.000 1.043 50 S CB 0.588 63.465 63.200 -0.538 0.000 0.887 50 S HN 1.793 nan 8.310 nan 0.000 0.516 51 C N 1.640 120.522 119.300 -0.696 0.000 2.430 51 C HA 0.288 4.748 4.460 -0.000 0.000 0.288 51 C C 0.573 175.373 174.990 -0.318 0.000 1.448 51 C CA -0.568 58.201 59.018 -0.414 0.000 1.784 51 C CB -1.836 25.678 27.740 -0.376 0.000 1.776 51 C HN 0.697 nan 8.230 nan 0.000 0.547 52 L N 0.831 121.825 121.223 -0.381 0.000 2.386 52 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 52 L C 0.441 177.178 176.870 -0.222 0.000 0.993 52 L CA 0.045 54.753 54.840 -0.221 0.000 0.819 52 L CB 1.726 43.693 42.059 -0.154 0.000 1.294 52 L HN 0.314 nan 8.230 nan 0.000 0.414 53 G N 1.700 110.400 108.800 -0.168 0.000 2.685 53 G HA2 0.694 4.654 3.960 -0.000 0.000 0.298 53 G HA3 0.694 4.654 3.960 -0.000 0.000 0.298 53 G C -2.004 172.791 174.900 -0.174 0.000 1.277 53 G CA -0.550 44.407 45.100 -0.238 0.000 0.986 53 G HN 0.334 nan 8.290 nan 0.000 0.487 54 L N 0.712 121.794 121.223 -0.234 0.000 2.356 54 L HA 0.795 5.135 4.340 -0.000 0.000 0.277 54 L C 0.514 177.409 176.870 0.042 0.000 0.996 54 L CA -0.308 54.523 54.840 -0.016 0.000 0.822 54 L CB 1.420 43.566 42.059 0.144 0.000 1.256 54 L HN 0.747 nan 8.230 nan 0.000 0.413 55 G N 1.449 110.281 108.800 0.052 0.000 2.511 55 G HA2 0.489 4.449 3.960 -0.000 0.000 0.316 55 G HA3 0.489 4.449 3.960 -0.000 0.000 0.316 55 G C 0.130 174.986 174.900 -0.073 0.000 1.210 55 G CA 0.221 45.349 45.100 0.046 0.000 0.969 55 G HN 0.753 nan 8.290 nan 0.000 0.492 56 T N -3.994 110.508 114.554 -0.087 0.000 3.209 56 T HA 0.099 4.449 4.350 -0.000 0.000 0.295 56 T C -0.056 174.612 174.700 -0.053 0.000 0.977 56 T CA -0.482 61.462 62.100 -0.261 0.000 0.922 56 T CB -0.143 68.434 68.868 -0.485 0.000 1.152 56 T HN 0.431 nan 8.240 nan 0.000 0.527 57 W N 2.778 123.806 121.300 -0.454 0.000 2.210 57 W HA 0.425 5.085 4.660 0.000 0.000 0.330 57 W C 0.926 177.280 176.519 -0.275 0.000 1.334 57 W CA 0.001 56.841 57.345 -0.842 0.000 1.227 57 W CB 0.214 29.062 29.460 -1.020 0.000 1.178 57 W HN 0.130 nan 8.180 nan 0.000 0.560 58 V N 1.997 121.581 119.914 -0.550 0.000 0.481 58 V HA -0.521 3.599 4.120 -0.000 0.000 0.092 58 V C 2.005 178.009 176.094 -0.150 0.000 2.400 58 V CA 3.262 65.280 62.300 -0.469 0.000 3.646 58 V CB -2.383 28.921 31.823 -0.865 0.000 0.927 58 V HN 0.857 nan 8.190 nan 0.000 0.973 59 T N -1.470 113.048 114.554 -0.059 0.000 2.590 59 T HA 0.018 4.368 4.350 -0.000 0.000 0.257 59 T C 0.572 175.422 174.700 0.250 0.000 1.080 59 T CA 1.410 63.576 62.100 0.110 0.000 1.180 59 T CB -0.421 68.580 68.868 0.222 0.000 0.865 59 T HN 0.300 nan 8.240 nan 0.000 0.403 60 F N 3.111 123.092 119.950 0.053 0.000 2.602 60 F HA 0.425 4.952 4.527 0.000 0.000 0.385 60 F C 1.925 177.784 175.800 0.098 0.000 1.063 60 F CA 0.224 58.278 58.000 0.089 0.000 1.233 60 F CB -0.565 38.515 39.000 0.133 0.000 1.067 60 F HN 0.671 nan 8.300 nan 0.000 0.564 61 G N 2.204 111.117 108.800 0.188 0.000 2.175 61 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 61 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 61 G C 0.805 175.780 174.900 0.126 0.000 0.979 61 G CA 0.512 45.698 45.100 0.143 0.000 0.663 61 G HN 1.227 nan 8.290 nan 0.000 0.533 62 G N -1.308 107.563 108.800 0.118 0.000 2.477 62 G HA2 0.359 4.319 3.960 -0.000 0.000 0.197 62 G HA3 0.359 4.319 3.960 -0.000 0.000 0.197 62 G C 1.016 175.948 174.900 0.052 0.000 1.860 62 G CA 1.144 46.301 45.100 0.096 0.000 0.714 62 G HN 0.518 nan 8.290 nan 0.000 0.782 63 Q N 0.168 119.982 119.800 0.023 0.000 2.167 63 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 63 Q C 1.074 177.068 176.000 -0.011 0.000 0.970 63 Q CA 0.689 56.487 55.803 -0.008 0.000 0.855 63 Q CB -0.258 28.439 28.738 -0.069 0.000 0.911 63 Q HN 0.608 nan 8.270 nan 0.000 0.438 64 I N -1.723 118.841 120.570 -0.009 0.000 2.863 64 I HA 0.475 4.645 4.170 -0.000 0.000 0.311 64 I C 0.064 176.147 176.117 -0.057 0.000 1.026 64 I CA -1.055 60.224 61.300 -0.036 0.000 1.077 64 I CB 1.824 39.800 38.000 -0.040 0.000 1.262 64 I HN -0.141 nan 8.210 nan 0.000 0.461 65 T N -0.907 113.605 114.554 -0.070 0.000 2.882 65 T HA 0.206 4.556 4.350 -0.000 0.000 0.287 65 T C 0.481 175.110 174.700 -0.118 0.000 1.014 65 T CA -0.249 61.807 62.100 -0.074 0.000 1.049 65 T CB 1.113 69.942 68.868 -0.065 0.000 1.001 65 T HN 0.665 nan 8.240 nan 0.000 0.525 66 D N 0.851 121.187 120.400 -0.107 0.000 2.182 66 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 66 D C 1.883 178.106 176.300 -0.128 0.000 0.986 66 D CA 1.163 55.081 54.000 -0.137 0.000 0.847 66 D CB -0.105 40.645 40.800 -0.083 0.000 0.942 66 D HN 0.709 nan 8.370 nan 0.000 0.467 67 E N -0.203 119.943 120.200 -0.089 0.000 2.072 67 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 67 E C 1.835 178.407 176.600 -0.046 0.000 0.985 67 E CA 0.629 56.990 56.400 -0.066 0.000 0.801 67 E CB -0.240 29.422 29.700 -0.064 0.000 0.750 67 E HN 0.211 nan 8.360 nan 0.000 0.452 68 M N 0.364 119.928 119.600 -0.060 0.000 2.175 68 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 68 M C 1.916 178.189 176.300 -0.044 0.000 1.063 68 M CA 1.583 56.877 55.300 -0.010 0.000 1.119 68 M CB -0.314 32.269 32.600 -0.030 0.000 1.377 68 M HN 0.085 nan 8.290 nan 0.000 0.415 69 A N -0.333 122.346 122.820 -0.236 0.000 1.902 69 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 69 A C 2.153 179.603 177.584 -0.223 0.000 1.181 69 A CA 1.971 53.684 52.037 -0.541 0.000 0.623 69 A CB -1.019 17.314 19.000 -1.112 0.000 0.818 69 A HN 0.696 nan 8.150 nan 0.000 0.443 70 E N -1.193 118.939 120.200 -0.113 0.000 2.085 70 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 70 E C 1.908 178.579 176.600 0.118 0.000 0.994 70 E CA 1.542 57.945 56.400 0.005 0.000 0.801 70 E CB -0.249 29.438 29.700 -0.022 0.000 0.743 70 E HN 0.763 nan 8.360 nan 0.000 0.453 71 H N 0.481 119.561 119.070 0.017 0.000 2.321 71 H HA -0.065 4.491 4.556 0.000 0.000 0.300 71 H C 2.056 177.454 175.328 0.116 0.000 1.087 71 H CA 1.868 57.952 56.048 0.059 0.000 1.319 71 H CB -0.265 29.511 29.762 0.023 0.000 1.379 71 H HN 0.145 nan 8.280 nan 0.000 0.501 72 L N -0.738 120.516 121.223 0.051 0.000 2.017 72 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 72 L C 2.752 179.747 176.870 0.208 0.000 1.073 72 L CA 1.512 56.408 54.840 0.094 0.000 0.745 72 L CB -0.493 41.695 42.059 0.215 0.000 0.894 72 L HN 0.355 nan 8.230 nan 0.000 0.432 73 M N -0.619 119.157 119.600 0.294 0.000 2.117 73 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 73 M C 2.335 178.840 176.300 0.343 0.000 1.065 73 M CA 2.000 57.512 55.300 0.353 0.000 1.114 73 M CB -0.463 32.330 32.600 0.322 0.000 1.361 73 M HN 0.307 nan 8.290 nan 0.000 0.408 74 T N 1.038 115.798 114.554 0.344 0.000 2.708 74 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 74 T C 1.667 176.510 174.700 0.238 0.000 1.037 74 T CA 1.024 63.358 62.100 0.389 0.000 1.146 74 T CB -0.272 68.785 68.868 0.315 0.000 0.865 74 T HN 0.151 nan 8.240 nan 0.000 0.435 75 L N 1.275 122.555 121.223 0.094 0.000 2.042 75 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 75 L C 2.728 179.664 176.870 0.110 0.000 1.076 75 L CA 1.765 56.629 54.840 0.039 0.000 0.749 75 L CB -1.382 40.620 42.059 -0.096 0.000 0.893 75 L HN 0.265 nan 8.230 nan 0.000 0.432 76 A N -1.844 121.085 122.820 0.182 0.000 1.877 76 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 76 A C 2.330 180.051 177.584 0.227 0.000 1.186 76 A CA 1.824 53.995 52.037 0.223 0.000 0.620 76 A CB -1.113 18.103 19.000 0.360 0.000 0.822 76 A HN 0.511 nan 8.150 nan 0.000 0.443 77 Y N 1.091 121.450 120.300 0.098 0.000 2.181 77 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 77 Y C 1.708 177.563 175.900 -0.074 0.000 1.146 77 Y CA 2.067 60.114 58.100 -0.088 0.000 1.164 77 Y CB -0.106 37.970 38.460 -0.640 0.000 0.982 77 Y HN 0.349 nan 8.280 nan 0.000 0.515 78 D N -0.293 120.189 120.400 0.137 0.000 2.263 78 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 78 D C 0.981 177.261 176.300 -0.033 0.000 0.971 78 D CA 1.029 55.069 54.000 0.067 0.000 0.867 78 D CB -0.332 40.547 40.800 0.131 0.000 0.929 78 D HN 0.469 nan 8.370 nan 0.000 0.492 79 N N -0.374 118.309 118.700 -0.028 0.000 2.268 79 N HA 0.092 4.832 4.740 -0.000 0.000 0.204 79 N C 1.070 176.491 175.510 -0.149 0.000 1.124 79 N CA 0.501 53.505 53.050 -0.076 0.000 0.838 79 N CB 1.300 39.777 38.487 -0.016 0.000 0.994 79 N HN 0.192 nan 8.380 nan 0.000 0.489 80 G N 1.103 109.821 108.800 -0.137 0.000 2.195 80 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 80 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 80 G C 0.209 175.261 174.900 0.253 0.000 0.984 80 G CA -0.365 44.705 45.100 -0.050 0.000 0.633 80 G HN 0.319 nan 8.290 nan 0.000 0.525 81 I N 2.178 122.851 120.570 0.172 0.000 2.517 81 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 81 I C 1.275 177.411 176.117 0.031 0.000 1.106 81 I CA 0.323 61.674 61.300 0.085 0.000 1.402 81 I CB 0.775 38.767 38.000 -0.014 0.000 1.399 81 I HN 0.366 nan 8.210 nan 0.000 0.535 82 N N 6.590 125.311 118.700 0.035 0.000 2.184 82 N HA 0.063 4.803 4.740 -0.000 0.000 0.206 82 N C -0.373 175.153 175.510 0.026 0.000 1.151 82 N CA -0.243 52.887 53.050 0.134 0.000 0.878 82 N CB 0.383 38.972 38.487 0.170 0.000 1.014 82 N HN 0.415 nan 8.380 nan 0.000 0.512 83 L N 0.653 121.663 121.223 -0.354 0.000 2.305 83 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 83 L C -1.727 174.694 176.870 -0.749 0.000 1.013 83 L CA -0.614 54.037 54.840 -0.316 0.000 0.819 83 L CB 0.609 42.568 42.059 -0.167 0.000 1.227 83 L HN -0.061 nan 8.230 nan 0.000 0.417 84 F N 3.146 123.158 119.950 0.103 0.000 2.539 84 F HA 0.424 4.951 4.527 -0.000 0.000 0.318 84 F C -0.368 175.482 175.800 0.082 0.000 1.135 84 F CA -0.779 57.270 58.000 0.082 0.000 0.915 84 F CB 1.831 40.890 39.000 0.098 0.000 1.176 84 F HN 0.463 nan 8.300 nan 0.000 0.440 85 D N 1.396 121.902 120.400 0.176 0.000 2.362 85 D HA 0.633 5.273 4.640 -0.000 0.000 0.247 85 D C -0.566 175.834 176.300 0.167 0.000 1.050 85 D CA 0.017 54.108 54.000 0.151 0.000 0.839 85 D CB 1.908 42.759 40.800 0.084 0.000 1.283 85 D HN 0.571 nan 8.370 nan 0.000 0.477 86 T N 1.213 115.864 114.554 0.162 0.000 2.647 86 T HA 0.849 5.199 4.350 -0.000 0.000 0.295 86 T C -1.870 172.789 174.700 -0.068 0.000 1.126 86 T CA -0.211 61.996 62.100 0.177 0.000 1.040 86 T CB 1.041 69.999 68.868 0.148 0.000 1.472 86 T HN 0.637 nan 8.240 nan 0.000 0.500 87 A N 0.312 122.947 122.820 -0.308 0.000 2.594 87 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 87 A C 0.618 178.048 177.584 -0.256 0.000 1.061 87 A CA 0.228 51.979 52.037 -0.476 0.000 0.689 87 A CB 0.919 19.214 19.000 -1.175 0.000 1.280 87 A HN 0.950 nan 8.150 nan 0.000 0.406 88 E N 1.181 121.335 120.200 -0.077 0.000 2.160 88 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 88 E C 1.214 177.860 176.600 0.077 0.000 0.991 88 E CA 1.742 58.166 56.400 0.039 0.000 0.810 88 E CB -0.138 29.623 29.700 0.101 0.000 0.742 88 E HN 0.524 nan 8.360 nan 0.000 0.466 89 V N 0.605 120.552 119.914 0.056 0.000 2.871 89 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 89 V C 0.058 176.307 176.094 0.258 0.000 1.082 89 V CA 0.442 62.845 62.300 0.171 0.000 1.105 89 V CB -0.564 31.430 31.823 0.284 0.000 0.713 89 V HN 0.199 nan 8.190 nan 0.000 0.473 90 Y N 0.856 121.277 120.300 0.202 0.000 2.713 90 Y HA 0.419 4.969 4.550 -0.000 0.000 0.341 90 Y C 1.138 177.168 175.900 0.216 0.000 1.167 90 Y CA -0.474 57.777 58.100 0.252 0.000 1.503 90 Y CB -0.914 37.707 38.460 0.267 0.000 1.199 90 Y HN 0.359 nan 8.280 nan 0.000 0.525 91 A N 3.087 126.130 122.820 0.371 0.000 2.872 91 A HA 0.002 4.322 4.320 -0.000 0.000 0.273 91 A C 1.301 179.006 177.584 0.202 0.000 1.442 91 A CA 1.049 53.239 52.037 0.254 0.000 0.801 91 A CB -1.980 17.166 19.000 0.243 0.000 1.031 91 A HN 2.200 nan 8.150 nan 0.000 0.582 92 A N -2.099 120.838 122.820 0.196 0.000 2.822 92 A HA 0.363 4.683 4.320 -0.000 0.000 0.287 92 A C 1.635 179.305 177.584 0.143 0.000 1.479 92 A CA 1.586 53.714 52.037 0.152 0.000 0.779 92 A CB -2.007 17.066 19.000 0.121 0.000 1.022 92 A HN 3.136 nan 8.150 nan 0.000 0.532 93 G N -1.725 107.171 108.800 0.161 0.000 2.241 93 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 93 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 93 G C 0.837 175.826 174.900 0.149 0.000 0.998 93 G CA 1.068 46.251 45.100 0.139 0.000 0.621 93 G HN 1.059 nan 8.290 nan 0.000 0.519 94 K N 0.733 121.231 120.400 0.162 0.000 2.211 94 K HA 0.337 4.657 4.320 -0.000 0.000 0.203 94 K C 2.882 179.607 176.600 0.208 0.000 1.050 94 K CA 1.160 57.542 56.287 0.160 0.000 0.945 94 K CB -0.161 32.425 32.500 0.144 0.000 0.732 94 K HN 0.527 nan 8.250 nan 0.000 0.451 95 A N 1.858 124.837 122.820 0.265 0.000 1.902 95 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 95 A C 1.899 179.652 177.584 0.281 0.000 1.181 95 A CA 1.476 53.715 52.037 0.337 0.000 0.623 95 A CB -0.317 18.923 19.000 0.400 0.000 0.818 95 A HN 0.284 nan 8.150 nan 0.000 0.443 96 E N -0.424 119.900 120.200 0.207 0.000 2.072 96 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 96 E C 1.982 178.669 176.600 0.145 0.000 0.985 96 E CA 1.205 57.699 56.400 0.158 0.000 0.801 96 E CB -0.257 29.512 29.700 0.116 0.000 0.750 96 E HN 0.388 nan 8.360 nan 0.000 0.452 97 V N 0.862 120.857 119.914 0.135 0.000 2.287 97 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 97 V C 2.302 178.464 176.094 0.113 0.000 1.053 97 V CA 1.468 63.831 62.300 0.104 0.000 1.027 97 V CB -0.411 31.465 31.823 0.090 0.000 0.646 97 V HN 0.148 nan 8.190 nan 0.000 0.447 98 V N -0.481 119.530 119.914 0.162 0.000 2.358 98 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 98 V C 2.331 178.556 176.094 0.217 0.000 1.047 98 V CA 1.899 64.293 62.300 0.157 0.000 1.035 98 V CB -0.573 31.351 31.823 0.169 0.000 0.658 98 V HN 0.499 nan 8.190 nan 0.000 0.452 99 L N 1.497 122.921 121.223 0.335 0.000 2.017 99 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 99 L C 2.359 179.316 176.870 0.145 0.000 1.073 99 L CA 2.528 57.551 54.840 0.306 0.000 0.745 99 L CB -1.298 40.897 42.059 0.227 0.000 0.894 99 L HN 0.275 nan 8.230 nan 0.000 0.432 100 G N -0.995 107.868 108.800 0.105 0.000 2.422 100 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 100 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 100 G C 1.433 176.339 174.900 0.010 0.000 1.146 100 G CA 0.758 45.886 45.100 0.047 0.000 0.769 100 G HN 0.447 nan 8.290 nan 0.000 0.547 101 N N 0.803 119.513 118.700 0.018 0.000 2.120 101 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 101 N C 2.232 177.701 175.510 -0.068 0.000 1.024 101 N CA 0.927 53.964 53.050 -0.022 0.000 0.852 101 N CB -0.281 38.199 38.487 -0.012 0.000 1.003 101 N HN 0.378 nan 8.380 nan 0.000 0.424 102 I N 0.948 121.486 120.570 -0.052 0.000 2.179 102 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 102 I C 2.074 178.033 176.117 -0.263 0.000 1.088 102 I CA 0.886 62.108 61.300 -0.131 0.000 1.357 102 I CB -0.263 37.718 38.000 -0.032 0.000 1.051 102 I HN 0.024 nan 8.210 nan 0.000 0.409 103 I N 0.749 121.234 120.570 -0.141 0.000 2.208 103 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 103 I C 2.648 178.633 176.117 -0.220 0.000 1.097 103 I CA 1.554 62.766 61.300 -0.147 0.000 1.363 103 I CB -0.378 37.630 38.000 0.012 0.000 1.051 103 I HN 0.235 nan 8.210 nan 0.000 0.413 104 K N 1.420 121.727 120.400 -0.155 0.000 2.057 104 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 104 K C 2.252 178.736 176.600 -0.193 0.000 1.050 104 K CA 1.444 57.647 56.287 -0.140 0.000 0.935 104 K CB -0.025 32.423 32.500 -0.088 0.000 0.715 104 K HN 0.106 nan 8.250 nan 0.000 0.439 105 K N 0.468 120.735 120.400 -0.222 0.000 2.057 105 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 105 K C 1.668 178.057 176.600 -0.352 0.000 1.050 105 K CA 1.246 57.392 56.287 -0.235 0.000 0.935 105 K CB 0.159 32.538 32.500 -0.202 0.000 0.715 105 K HN -0.040 nan 8.250 nan 0.000 0.439 106 K N -0.517 119.522 120.400 -0.602 0.000 2.288 106 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 106 K C 1.271 177.435 176.600 -0.726 0.000 1.048 106 K CA 1.052 56.794 56.287 -0.908 0.000 0.956 106 K CB -0.099 31.171 32.500 -2.050 0.000 0.746 106 K HN 0.522 nan 8.250 nan 0.000 0.461 107 G N 1.216 109.721 108.800 -0.492 0.000 2.155 107 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 107 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 107 G C -0.125 174.699 174.900 -0.127 0.000 0.983 107 G CA 0.067 45.019 45.100 -0.245 0.000 0.676 107 G HN 0.122 nan 8.290 nan 0.000 0.528 108 W N 0.691 121.906 121.300 -0.143 0.000 2.209 108 W HA 0.335 4.995 4.660 -0.000 0.000 0.344 108 W C 1.169 177.666 176.519 -0.037 0.000 1.285 108 W CA -0.565 56.692 57.345 -0.147 0.000 1.267 108 W CB 0.167 29.397 29.460 -0.384 0.000 1.167 108 W HN 0.147 nan 8.180 nan 0.000 0.574 109 R N 1.952 122.620 120.500 0.280 0.000 2.484 109 R HA -0.040 4.300 4.340 -0.000 0.000 0.293 109 R C 1.600 178.019 176.300 0.198 0.000 1.023 109 R CA -0.237 55.979 56.100 0.194 0.000 1.037 109 R CB 0.424 30.834 30.300 0.183 0.000 0.951 109 R HN 0.259 nan 8.270 nan 0.000 0.418 110 R N 2.204 122.791 120.500 0.145 0.000 2.117 110 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 110 R C 1.643 178.048 176.300 0.176 0.000 1.143 110 R CA 2.391 58.570 56.100 0.132 0.000 0.968 110 R CB -0.314 30.025 30.300 0.065 0.000 0.863 110 R HN 0.721 nan 8.270 nan 0.000 0.444 111 S N -0.943 114.859 115.700 0.171 0.000 2.547 111 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 111 S C 1.568 176.261 174.600 0.154 0.000 0.980 111 S CA 0.814 59.113 58.200 0.165 0.000 0.941 111 S CB -0.317 62.961 63.200 0.130 0.000 0.763 111 S HN 0.461 nan 8.310 nan 0.000 0.532 112 S N 0.223 116.034 115.700 0.185 0.000 2.556 112 S HA 0.428 4.898 4.470 -0.000 0.000 0.216 112 S C 0.231 174.973 174.600 0.237 0.000 0.970 112 S CA -0.679 57.632 58.200 0.184 0.000 0.912 112 S CB -0.387 62.959 63.200 0.244 0.000 0.790 112 S HN 0.448 nan 8.310 nan 0.000 0.504 113 L N 1.183 122.560 121.223 0.258 0.000 2.333 113 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 113 L C -1.022 176.009 176.870 0.268 0.000 1.010 113 L CA -1.091 53.934 54.840 0.308 0.000 0.818 113 L CB 2.249 44.492 42.059 0.307 0.000 1.306 113 L HN -0.090 nan 8.230 nan 0.000 0.430 114 V N 3.766 123.855 119.914 0.292 0.000 2.305 114 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 114 V C -0.230 176.036 176.094 0.287 0.000 1.020 114 V CA -0.394 62.053 62.300 0.245 0.000 0.811 114 V CB 1.289 33.215 31.823 0.171 0.000 1.031 114 V HN 0.383 nan 8.190 nan 0.000 0.439 115 I N 4.508 125.242 120.570 0.273 0.000 2.353 115 I HA 0.570 4.739 4.170 -0.000 0.000 0.293 115 I C 0.600 176.864 176.117 0.245 0.000 0.992 115 I CA 0.082 61.542 61.300 0.266 0.000 1.268 115 I CB 1.750 39.869 38.000 0.199 0.000 1.387 115 I HN 0.700 nan 8.210 nan 0.000 0.478 116 T N 1.510 116.217 114.554 0.255 0.000 2.907 116 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 116 T C -0.359 174.494 174.700 0.255 0.000 1.043 116 T CA -0.676 61.601 62.100 0.295 0.000 1.003 116 T CB 2.508 71.641 68.868 0.443 0.000 1.084 116 T HN 0.617 nan 8.240 nan 0.000 0.483 117 T N 0.655 115.370 114.554 0.268 0.000 2.883 117 T HA 0.654 5.004 4.350 -0.000 0.000 0.301 117 T C -1.692 173.138 174.700 0.216 0.000 1.158 117 T CA -0.791 61.416 62.100 0.178 0.000 1.007 117 T CB 1.589 70.525 68.868 0.113 0.000 1.186 117 T HN 0.754 nan 8.240 nan 0.000 0.499 118 K N 2.332 122.787 120.400 0.093 0.000 2.270 118 K HA 0.715 5.035 4.320 -0.000 0.000 0.255 118 K C -0.925 175.718 176.600 0.072 0.000 0.936 118 K CA -0.725 55.626 56.287 0.107 0.000 0.809 118 K CB 1.417 33.914 32.500 -0.004 0.000 1.131 118 K HN 0.337 nan 8.250 nan 0.000 0.427 119 I N 3.694 124.333 120.570 0.114 0.000 2.474 119 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 119 I C -0.210 176.010 176.117 0.171 0.000 1.005 119 I CA -0.233 61.127 61.300 0.099 0.000 1.113 119 I CB 1.279 39.280 38.000 0.002 0.000 1.289 119 I HN 0.831 nan 8.210 nan 0.000 0.436 120 F N 4.487 124.430 119.950 -0.012 0.000 1.682 120 F HA 0.103 4.630 4.527 -0.000 0.000 0.282 120 F C -1.037 174.574 175.800 -0.315 0.000 1.222 120 F CA -0.077 57.760 58.000 -0.271 0.000 1.284 120 F CB 0.302 38.812 39.000 -0.817 0.000 1.948 120 F HN 0.262 nan 8.300 nan 0.000 0.167 121 W N 2.623 124.117 121.300 0.323 0.000 2.288 121 W HA 0.587 5.247 4.660 0.000 0.000 0.325 121 W C 0.726 177.302 176.519 0.094 0.000 1.019 121 W CA -0.268 57.164 57.345 0.144 0.000 1.403 121 W CB 0.770 30.336 29.460 0.177 0.000 1.226 121 W HN 0.385 nan 8.180 nan 0.000 0.391 122 G N 1.148 110.042 108.800 0.156 0.000 3.735 122 G HA2 0.451 4.411 3.960 -0.000 0.000 0.283 122 G HA3 0.451 4.411 3.960 -0.000 0.000 0.283 122 G C 0.225 175.201 174.900 0.127 0.000 1.007 122 G CA 0.133 45.360 45.100 0.212 0.000 0.821 122 G HN 0.625 nan 8.290 nan 0.000 0.505 123 G N -0.390 108.461 108.800 0.084 0.000 2.321 123 G HA2 0.211 4.171 3.960 -0.000 0.000 0.298 123 G HA3 0.211 4.171 3.960 -0.000 0.000 0.298 123 G C 0.076 175.001 174.900 0.042 0.000 1.385 123 G CA -0.606 44.530 45.100 0.061 0.000 0.856 123 G HN 0.019 nan 8.290 nan 0.000 0.584 124 K N -0.199 120.222 120.400 0.036 0.000 2.228 124 K HA 0.340 4.660 4.320 -0.000 0.000 0.202 124 K C 1.519 178.126 176.600 0.012 0.000 1.051 124 K CA 0.946 57.250 56.287 0.029 0.000 0.960 124 K CB 0.107 32.624 32.500 0.028 0.000 0.743 124 K HN 0.715 nan 8.250 nan 0.000 0.458 125 A N 1.448 124.268 122.820 0.001 0.000 2.386 125 A HA -0.008 4.312 4.320 -0.000 0.000 0.248 125 A C 1.064 178.627 177.584 -0.034 0.000 1.082 125 A CA -0.194 51.836 52.037 -0.011 0.000 0.789 125 A CB 0.596 19.591 19.000 -0.009 0.000 1.025 125 A HN 0.204 nan 8.150 nan 0.000 0.490 126 E N 0.755 120.937 120.200 -0.030 0.000 2.097 126 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 126 E C 1.736 178.287 176.600 -0.081 0.000 1.000 126 E CA 2.586 58.959 56.400 -0.044 0.000 0.804 126 E CB -0.310 29.372 29.700 -0.030 0.000 0.740 126 E HN 0.796 nan 8.360 nan 0.000 0.454 127 T N -2.247 112.264 114.554 -0.071 0.000 3.148 127 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 127 T C 0.781 175.405 174.700 -0.125 0.000 1.134 127 T CA 0.394 62.444 62.100 -0.082 0.000 1.051 127 T CB -0.091 68.753 68.868 -0.040 0.000 0.959 127 T HN 0.182 nan 8.240 nan 0.000 0.525 128 E N 1.201 121.292 120.200 -0.182 0.000 2.419 128 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 128 E C 0.527 176.647 176.600 -0.800 0.000 1.040 128 E CA -0.363 55.850 56.400 -0.311 0.000 0.900 128 E CB 0.276 29.913 29.700 -0.106 0.000 1.054 128 E HN 0.684 nan 8.360 nan 0.000 0.462 129 R N -1.168 118.901 120.500 -0.719 0.000 2.808 129 R HA 0.755 5.095 4.340 -0.000 0.000 0.272 129 R C 0.041 175.828 176.300 -0.854 0.000 0.995 129 R CA -0.497 55.101 56.100 -0.836 0.000 0.917 129 R CB 1.423 31.497 30.300 -0.376 0.000 1.217 129 R HN 0.016 nan 8.270 nan 0.000 0.471 130 G N 0.332 108.294 108.800 -1.398 0.000 2.566 130 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.599 130 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.599 130 G C -0.476 174.084 174.900 -0.567 0.000 1.292 130 G CA -0.382 43.985 45.100 -1.222 0.000 0.922 130 G HN 0.508 nan 8.290 nan 0.000 0.514 131 L N 1.408 122.481 121.223 -0.250 0.000 3.062 131 L HA 0.345 4.685 4.340 -0.000 0.000 0.255 131 L C 1.558 178.397 176.870 -0.053 0.000 1.274 131 L CA 0.264 55.074 54.840 -0.049 0.000 1.047 131 L CB -0.074 42.047 42.059 0.102 0.000 1.402 131 L HN 0.763 nan 8.230 nan 0.000 0.550 132 S N -0.896 114.759 115.700 -0.074 0.000 2.608 132 S HA 0.136 4.606 4.470 -0.000 0.000 0.261 132 S C 1.215 175.774 174.600 -0.069 0.000 1.314 132 S CA -0.468 57.693 58.200 -0.066 0.000 0.992 132 S CB 1.508 64.670 63.200 -0.064 0.000 0.935 132 S HN 0.415 nan 8.310 nan 0.000 0.564 133 R N 0.883 121.332 120.500 -0.085 0.000 2.096 133 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 133 R C 2.300 178.543 176.300 -0.094 0.000 1.127 133 R CA 1.666 57.701 56.100 -0.108 0.000 0.968 133 R CB -0.382 29.839 30.300 -0.132 0.000 0.861 133 R HN 0.848 nan 8.270 nan 0.000 0.440 134 K N -0.704 119.655 120.400 -0.067 0.000 2.026 134 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 134 K C 2.045 178.632 176.600 -0.022 0.000 1.048 134 K CA 2.048 58.309 56.287 -0.044 0.000 0.929 134 K CB -0.271 32.213 32.500 -0.026 0.000 0.713 134 K HN 0.259 nan 8.250 nan 0.000 0.439 135 H N 0.201 119.210 119.070 -0.101 0.000 2.462 135 H HA 0.076 4.632 4.556 -0.000 0.000 0.292 135 H C 1.747 177.022 175.328 -0.089 0.000 1.049 135 H CA 1.363 57.348 56.048 -0.106 0.000 1.334 135 H CB 0.061 29.725 29.762 -0.163 0.000 1.404 135 H HN 0.199 nan 8.280 nan 0.000 0.544 136 I N -0.417 120.016 120.570 -0.227 0.000 2.202 136 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 136 I C 2.084 178.084 176.117 -0.195 0.000 1.091 136 I CA 1.148 62.309 61.300 -0.232 0.000 1.368 136 I CB -0.147 37.766 38.000 -0.146 0.000 1.058 136 I HN 0.246 nan 8.210 nan 0.000 0.410 137 I N 0.478 120.971 120.570 -0.129 0.000 2.142 137 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 137 I C 2.448 178.513 176.117 -0.086 0.000 1.078 137 I CA 1.598 62.857 61.300 -0.068 0.000 1.343 137 I CB -0.392 37.590 38.000 -0.030 0.000 1.046 137 I HN 0.232 nan 8.210 nan 0.000 0.405 138 E N 0.697 120.834 120.200 -0.105 0.000 2.072 138 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 138 E C 2.297 178.826 176.600 -0.119 0.000 0.985 138 E CA 1.192 57.548 56.400 -0.075 0.000 0.801 138 E CB -0.356 29.332 29.700 -0.020 0.000 0.750 138 E HN 0.592 nan 8.360 nan 0.000 0.452 139 G N 1.515 110.126 108.800 -0.315 0.000 2.418 139 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 139 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 139 G C 1.570 176.383 174.900 -0.145 0.000 1.158 139 G CA 0.506 45.416 45.100 -0.317 0.000 0.771 139 G HN 0.138 nan 8.290 nan 0.000 0.545 140 L N 0.714 121.855 121.223 -0.136 0.000 2.093 140 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 140 L C 2.571 179.428 176.870 -0.020 0.000 1.085 140 L CA 2.198 57.007 54.840 -0.053 0.000 0.755 140 L CB -0.473 41.562 42.059 -0.041 0.000 0.904 140 L HN 0.228 nan 8.230 nan 0.000 0.435 141 K N -0.569 119.815 120.400 -0.027 0.000 2.057 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 141 K C 1.915 178.518 176.600 0.005 0.000 1.049 141 K CA 1.316 57.600 56.287 -0.005 0.000 0.931 141 K CB -0.156 32.341 32.500 -0.005 0.000 0.714 141 K HN 0.439 nan 8.250 nan 0.000 0.440 142 A N 0.405 123.227 122.820 0.002 0.000 1.929 142 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 142 A C 2.127 179.728 177.584 0.029 0.000 1.176 142 A CA 1.654 53.703 52.037 0.020 0.000 0.628 142 A CB -0.394 18.625 19.000 0.030 0.000 0.816 142 A HN 0.329 nan 8.150 nan 0.000 0.444 143 S N -0.041 115.674 115.700 0.025 0.000 2.383 143 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 143 S C 1.793 176.415 174.600 0.037 0.000 1.026 143 S CA 1.268 59.492 58.200 0.039 0.000 0.981 143 S CB -0.403 62.819 63.200 0.038 0.000 0.818 143 S HN 0.520 nan 8.310 nan 0.000 0.472 144 L N 1.094 122.333 121.223 0.028 0.000 2.083 144 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 144 L C 2.677 179.557 176.870 0.018 0.000 1.083 144 L CA 1.292 56.146 54.840 0.023 0.000 0.752 144 L CB -0.425 41.648 42.059 0.023 0.000 0.899 144 L HN 0.392 nan 8.230 nan 0.000 0.433 145 E N 0.328 120.540 120.200 0.021 0.000 2.072 145 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 145 E C 2.342 178.957 176.600 0.025 0.000 0.985 145 E CA 0.870 57.282 56.400 0.020 0.000 0.801 145 E CB 0.147 29.860 29.700 0.021 0.000 0.750 145 E HN 0.357 nan 8.360 nan 0.000 0.452 146 R N -0.092 120.429 120.500 0.036 0.000 2.115 146 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 146 R C 2.290 178.618 176.300 0.047 0.000 1.111 146 R CA 0.797 56.925 56.100 0.046 0.000 0.976 146 R CB -0.091 30.246 30.300 0.062 0.000 0.870 146 R HN 0.263 nan 8.270 nan 0.000 0.445 147 L N 0.441 121.688 121.223 0.041 0.000 2.509 147 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 147 L C 0.355 177.232 176.870 0.012 0.000 1.123 147 L CA 0.319 55.182 54.840 0.038 0.000 0.856 147 L CB -0.058 42.024 42.059 0.038 0.000 0.985 147 L HN 0.190 nan 8.230 nan 0.000 0.456 148 Q N 0.469 120.272 119.800 0.005 0.000 2.451 148 Q HA -0.191 4.149 4.340 -0.000 0.000 0.305 148 Q C -0.806 175.174 176.000 -0.033 0.000 1.345 148 Q CA 0.471 56.268 55.803 -0.010 0.000 0.854 148 Q CB -1.587 27.145 28.738 -0.010 0.000 1.162 148 Q HN 0.435 nan 8.270 nan 0.000 0.440 149 L N -0.895 120.301 121.223 -0.045 0.000 2.370 149 L HA 0.299 4.639 4.340 -0.000 0.000 0.266 149 L C 1.408 178.216 176.870 -0.104 0.000 1.002 149 L CA -0.575 54.199 54.840 -0.110 0.000 0.818 149 L CB 1.533 43.509 42.059 -0.138 0.000 1.325 149 L HN 0.146 nan 8.230 nan 0.000 0.418 150 E N 1.658 121.763 120.200 -0.158 0.000 2.208 150 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 150 E C -0.940 175.708 176.600 0.080 0.000 0.988 150 E CA 0.942 57.331 56.400 -0.017 0.000 0.828 150 E CB 0.397 30.142 29.700 0.074 0.000 0.763 150 E HN 0.515 nan 8.360 nan 0.000 0.478 151 Y N -2.920 117.396 120.300 0.025 0.000 2.741 151 Y HA 0.433 4.983 4.550 0.000 0.000 0.339 151 Y C -0.934 174.997 175.900 0.051 0.000 1.226 151 Y CA -1.588 56.527 58.100 0.024 0.000 1.072 151 Y CB 0.685 39.149 38.460 0.007 0.000 1.331 151 Y HN -0.203 nan 8.280 nan 0.000 0.453 152 V N -1.562 118.515 119.914 0.272 0.000 2.975 152 V HA 0.519 4.639 4.120 -0.000 0.000 0.318 152 V C -0.052 176.246 176.094 0.340 0.000 1.077 152 V CA -0.449 61.989 62.300 0.230 0.000 1.000 152 V CB 1.989 33.914 31.823 0.169 0.000 1.066 152 V HN 0.983 nan 8.190 nan 0.000 0.452 153 D N 0.422 121.004 120.400 0.302 0.000 2.183 153 D HA 0.095 4.734 4.640 -0.000 0.000 0.205 153 D C 0.199 176.669 176.300 0.284 0.000 0.962 153 D CA 1.461 55.650 54.000 0.315 0.000 0.849 153 D CB 0.845 41.830 40.800 0.309 0.000 0.978 153 D HN 0.425 nan 8.370 nan 0.000 0.488 154 V N 1.682 121.713 119.914 0.196 0.000 2.577 154 V HA 0.250 4.370 4.120 -0.000 0.000 0.303 154 V C -0.299 175.789 176.094 -0.010 0.000 1.042 154 V CA -0.871 61.455 62.300 0.043 0.000 0.872 154 V CB 2.717 34.464 31.823 -0.126 0.000 0.998 154 V HN -0.181 nan 8.190 nan 0.000 0.423 155 V N 5.893 125.780 119.914 -0.044 0.000 2.472 155 V HA 0.689 4.808 4.120 -0.000 0.000 0.290 155 V C -1.054 174.992 176.094 -0.080 0.000 1.037 155 V CA -0.189 62.128 62.300 0.028 0.000 0.908 155 V CB 1.392 33.253 31.823 0.064 0.000 0.985 155 V HN 0.653 nan 8.190 nan 0.000 0.454 156 F N 4.393 124.415 119.950 0.120 0.000 2.492 156 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 156 F C 0.625 176.497 175.800 0.121 0.000 1.079 156 F CA -0.530 57.536 58.000 0.110 0.000 0.967 156 F CB 1.860 40.886 39.000 0.042 0.000 1.169 156 F HN 0.612 nan 8.300 nan 0.000 0.472 157 A N 2.141 125.179 122.820 0.363 0.000 2.347 157 A HA 0.187 4.507 4.320 -0.000 0.000 0.287 157 A C 1.081 178.860 177.584 0.325 0.000 1.199 157 A CA -0.397 51.866 52.037 0.376 0.000 0.851 157 A CB -0.088 19.252 19.000 0.567 0.000 1.118 157 A HN 0.804 nan 8.150 nan 0.000 0.525 158 N N 1.556 120.376 118.700 0.201 0.000 2.443 158 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 158 N C 0.405 175.870 175.510 -0.076 0.000 1.037 158 N CA 1.034 54.094 53.050 0.017 0.000 0.896 158 N CB -0.159 38.281 38.487 -0.078 0.000 0.959 158 N HN 0.888 nan 8.380 nan 0.000 0.442 159 R N -2.116 118.357 120.500 -0.046 0.000 2.765 159 R HA 0.385 4.725 4.340 -0.000 0.000 0.277 159 R C -3.103 173.234 176.300 0.061 0.000 1.028 159 R CA -1.237 54.817 56.100 -0.077 0.000 0.860 159 R CB 0.569 30.544 30.300 -0.542 0.000 1.270 159 R HN -0.215 nan 8.270 nan 0.000 0.484 160 P HA 0.064 nan 4.420 nan 0.000 0.272 160 P C -1.068 176.133 177.300 -0.166 0.000 1.230 160 P CA 0.189 62.966 63.100 -0.538 0.000 0.788 160 P CB 0.585 31.871 31.700 -0.689 0.000 0.949 161 D N 1.780 122.102 120.400 -0.129 0.000 2.440 161 D HA 0.275 4.915 4.640 -0.000 0.000 0.252 161 D C -1.831 174.436 176.300 -0.056 0.000 1.180 161 D CA -2.260 51.772 54.000 0.053 0.000 0.894 161 D CB 0.937 41.811 40.800 0.123 0.000 1.111 161 D HN 0.011 nan 8.370 nan 0.000 0.544 162 P HA -0.011 nan 4.420 nan 0.000 0.218 162 P C 0.702 177.984 177.300 -0.029 0.000 1.149 162 P CA 0.570 63.642 63.100 -0.048 0.000 0.817 162 P CB 0.387 32.072 31.700 -0.026 0.000 0.785 163 N N -1.132 117.559 118.700 -0.014 0.000 2.449 163 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 163 N C -0.142 175.350 175.510 -0.030 0.000 1.161 163 N CA 0.764 53.803 53.050 -0.019 0.000 0.863 163 N CB -0.075 38.402 38.487 -0.017 0.000 0.980 163 N HN 0.149 nan 8.380 nan 0.000 0.458 164 T N 1.704 116.239 114.554 -0.033 0.000 2.879 164 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 164 T C -2.653 172.030 174.700 -0.027 0.000 0.993 164 T CA -1.270 60.809 62.100 -0.034 0.000 0.975 164 T CB 2.658 71.505 68.868 -0.036 0.000 0.981 164 T HN -0.141 nan 8.240 nan 0.000 0.439 165 P HA 0.148 nan 4.420 nan 0.000 0.268 165 P C 0.933 178.239 177.300 0.011 0.000 1.205 165 P CA -0.466 62.630 63.100 -0.006 0.000 0.771 165 P CB 0.472 32.164 31.700 -0.012 0.000 0.858 166 M N 2.852 122.478 119.600 0.044 0.000 2.108 166 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 166 M C 1.783 178.143 176.300 0.100 0.000 1.066 166 M CA 1.816 57.178 55.300 0.104 0.000 1.107 166 M CB -1.018 31.669 32.600 0.145 0.000 1.356 166 M HN 0.506 nan 8.290 nan 0.000 0.406 167 E N -0.463 119.780 120.200 0.072 0.000 2.070 167 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 167 E C 1.995 178.550 176.600 -0.076 0.000 1.004 167 E CA 1.832 58.236 56.400 0.006 0.000 0.805 167 E CB -0.287 29.368 29.700 -0.075 0.000 0.744 167 E HN 0.747 nan 8.360 nan 0.000 0.451 168 E N -0.629 119.528 120.200 -0.072 0.000 2.077 168 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 168 E C 1.933 178.475 176.600 -0.098 0.000 0.989 168 E CA 1.767 58.108 56.400 -0.097 0.000 0.800 168 E CB 0.027 29.678 29.700 -0.081 0.000 0.746 168 E HN 0.209 nan 8.360 nan 0.000 0.452 169 T N 0.420 114.940 114.554 -0.056 0.000 2.708 169 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 169 T C 1.936 176.509 174.700 -0.212 0.000 1.037 169 T CA 1.394 63.447 62.100 -0.077 0.000 1.146 169 T CB -0.192 68.719 68.868 0.070 0.000 0.865 169 T HN 0.035 nan 8.240 nan 0.000 0.435 170 V N 1.414 121.255 119.914 -0.121 0.000 2.407 170 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 170 V C 2.556 178.531 176.094 -0.197 0.000 1.055 170 V CA 1.533 63.727 62.300 -0.176 0.000 1.049 170 V CB -0.598 31.294 31.823 0.114 0.000 0.662 170 V HN 0.374 nan 8.190 nan 0.000 0.455 171 R N -0.083 120.330 120.500 -0.144 0.000 2.115 171 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 171 R C 2.381 178.599 176.300 -0.136 0.000 1.100 171 R CA 1.240 57.261 56.100 -0.133 0.000 0.980 171 R CB -0.393 29.814 30.300 -0.155 0.000 0.875 171 R HN 0.544 nan 8.270 nan 0.000 0.445 172 A N 0.858 123.571 122.820 -0.180 0.000 1.897 172 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 172 A C 2.095 179.572 177.584 -0.178 0.000 1.181 172 A CA 0.911 52.857 52.037 -0.152 0.000 0.620 172 A CB -0.164 18.739 19.000 -0.162 0.000 0.821 172 A HN 0.060 nan 8.150 nan 0.000 0.443 173 M N -0.253 119.111 119.600 -0.394 0.000 2.086 173 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 173 M C 2.188 178.267 176.300 -0.369 0.000 1.067 173 M CA 2.041 56.993 55.300 -0.580 0.000 1.116 173 M CB -2.022 29.668 32.600 -1.516 0.000 1.348 173 M HN 0.402 nan 8.290 nan 0.000 0.407 174 T N -0.963 113.417 114.554 -0.290 0.000 2.788 174 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 174 T C 1.722 176.385 174.700 -0.062 0.000 1.044 174 T CA 1.816 63.854 62.100 -0.104 0.000 1.139 174 T CB -0.464 68.380 68.868 -0.040 0.000 0.867 174 T HN 0.458 nan 8.240 nan 0.000 0.454 175 H N 1.383 120.369 119.070 -0.140 0.000 2.321 175 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 175 H C 2.149 177.418 175.328 -0.097 0.000 1.087 175 H CA 1.888 57.872 56.048 -0.107 0.000 1.319 175 H CB -0.434 29.262 29.762 -0.110 0.000 1.379 175 H HN 0.234 nan 8.280 nan 0.000 0.501 176 V N -1.210 118.634 119.914 -0.116 0.000 2.759 176 V HA -0.111 4.009 4.120 -0.000 0.000 0.256 176 V C 2.332 178.331 176.094 -0.159 0.000 1.080 176 V CA 1.744 63.953 62.300 -0.152 0.000 1.101 176 V CB -0.746 31.037 31.823 -0.067 0.000 0.698 176 V HN 0.413 nan 8.190 nan 0.000 0.477 177 I N 0.895 121.381 120.570 -0.140 0.000 2.277 177 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 177 I C 2.514 178.533 176.117 -0.164 0.000 1.094 177 I CA 1.357 62.578 61.300 -0.130 0.000 1.393 177 I CB -0.486 37.463 38.000 -0.084 0.000 1.078 177 I HN 0.285 nan 8.210 nan 0.000 0.417 178 N N 0.575 119.171 118.700 -0.173 0.000 2.289 178 N HA -0.162 4.577 4.740 -0.000 0.000 0.184 178 N C 1.555 176.940 175.510 -0.208 0.000 1.016 178 N CA 0.922 53.870 53.050 -0.171 0.000 0.872 178 N CB -0.162 38.240 38.487 -0.141 0.000 0.973 178 N HN 0.389 nan 8.380 nan 0.000 0.433 179 Q N -0.233 119.395 119.800 -0.287 0.000 2.444 179 Q HA 0.112 4.452 4.340 -0.000 0.000 0.206 179 Q C 0.818 176.729 176.000 -0.147 0.000 0.948 179 Q CA 0.200 55.855 55.803 -0.247 0.000 0.946 179 Q CB 0.004 28.548 28.738 -0.323 0.000 1.027 179 Q HN 0.437 nan 8.270 nan 0.000 0.513 180 G N 0.931 109.641 108.800 -0.150 0.000 2.153 180 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 180 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 180 G C 0.753 175.618 174.900 -0.057 0.000 0.994 180 G CA 0.755 45.772 45.100 -0.138 0.000 0.698 180 G HN 0.374 nan 8.290 nan 0.000 0.521 181 M N -0.297 119.279 119.600 -0.040 0.000 2.514 181 M HA 0.456 4.935 4.480 -0.000 0.000 0.258 181 M C 1.140 177.497 176.300 0.096 0.000 1.119 181 M CA 1.462 56.790 55.300 0.046 0.000 1.111 181 M CB 0.386 32.985 32.600 -0.002 0.000 1.390 181 M HN 0.790 nan 8.290 nan 0.000 0.475 182 A N -0.735 122.095 122.820 0.017 0.000 2.594 182 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 182 A C 0.004 177.528 177.584 -0.099 0.000 1.071 182 A CA -0.712 51.346 52.037 0.035 0.000 0.685 182 A CB 1.169 20.192 19.000 0.039 0.000 1.285 182 A HN 0.039 nan 8.150 nan 0.000 0.405 183 M N -0.434 119.096 119.600 -0.116 0.000 2.466 183 M HA 0.253 4.733 4.480 -0.000 0.000 0.265 183 M C -0.507 175.396 176.300 -0.663 0.000 1.122 183 M CA 1.470 56.514 55.300 -0.427 0.000 1.157 183 M CB -0.816 31.558 32.600 -0.377 0.000 1.352 183 M HN 0.690 nan 8.290 nan 0.000 0.464 184 Y N -1.356 118.948 120.300 0.006 0.000 2.705 184 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 184 Y C -0.779 175.143 175.900 0.036 0.000 1.221 184 Y CA -1.851 56.254 58.100 0.008 0.000 1.059 184 Y CB 0.918 39.335 38.460 -0.071 0.000 1.298 184 Y HN 0.229 nan 8.280 nan 0.000 0.459 185 W N 0.101 121.370 121.300 -0.053 0.000 3.031 185 W HA 0.897 5.557 4.660 -0.000 0.000 0.337 185 W C -1.209 175.089 176.519 -0.369 0.000 1.187 185 W CA -1.370 55.829 57.345 -0.243 0.000 1.166 185 W CB 1.487 30.852 29.460 -0.159 0.000 1.437 185 W HN 0.821 nan 8.180 nan 0.000 0.551 186 G N 0.637 109.117 108.800 -0.534 0.000 2.727 186 G HA2 0.629 4.589 3.960 -0.000 0.000 0.289 186 G HA3 0.629 4.589 3.960 -0.000 0.000 0.289 186 G C -1.293 173.457 174.900 -0.250 0.000 1.418 186 G CA -0.601 44.096 45.100 -0.671 0.000 0.818 186 G HN 0.721 nan 8.290 nan 0.000 0.486 187 T N -2.471 111.923 114.554 -0.266 0.000 2.932 187 T HA 0.750 5.100 4.350 -0.000 0.000 0.289 187 T C -0.444 174.208 174.700 -0.080 0.000 1.039 187 T CA -0.759 61.027 62.100 -0.523 0.000 1.024 187 T CB 1.897 69.956 68.868 -1.348 0.000 1.090 187 T HN 0.968 nan 8.240 nan 0.000 0.496 188 S N 0.513 116.193 115.700 -0.033 0.000 2.614 188 S HA 0.483 4.953 4.470 -0.000 0.000 0.288 188 S C -0.021 174.781 174.600 0.336 0.000 1.137 188 S CA -0.787 57.502 58.200 0.147 0.000 0.992 188 S CB 0.315 63.549 63.200 0.057 0.000 1.026 188 S HN 0.909 nan 8.310 nan 0.000 0.486 189 R N 0.886 121.590 120.500 0.339 0.000 3.878 189 R HA -0.148 4.192 4.340 -0.000 0.000 0.330 189 R C -1.227 175.300 176.300 0.379 0.000 1.186 189 R CA 0.981 57.280 56.100 0.331 0.000 0.885 189 R CB -1.908 28.558 30.300 0.276 0.000 1.377 189 R HN 0.515 nan 8.270 nan 0.000 0.523 190 W N 1.516 122.865 121.300 0.082 0.000 2.375 190 W HA 0.400 5.060 4.660 -0.000 0.000 0.336 190 W C 1.164 177.714 176.519 0.052 0.000 1.160 190 W CA -0.492 56.895 57.345 0.071 0.000 1.266 190 W CB 0.685 30.200 29.460 0.092 0.000 1.195 190 W HN 0.081 nan 8.180 nan 0.000 0.599 191 S N -0.048 115.799 115.700 0.246 0.000 2.632 191 S HA 0.180 4.650 4.470 -0.000 0.000 0.267 191 S C 1.225 175.926 174.600 0.170 0.000 1.276 191 S CA -0.018 58.273 58.200 0.151 0.000 0.998 191 S CB 1.169 64.422 63.200 0.087 0.000 0.953 191 S HN 0.491 nan 8.310 nan 0.000 0.547 192 S N 1.286 117.050 115.700 0.107 0.000 2.399 192 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 192 S C 1.806 176.472 174.600 0.110 0.000 1.022 192 S CA 1.142 59.398 58.200 0.093 0.000 0.983 192 S CB -0.808 62.421 63.200 0.049 0.000 0.803 192 S HN 0.737 nan 8.310 nan 0.000 0.480 193 M N 1.351 121.010 119.600 0.098 0.000 2.117 193 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 193 M C 2.073 178.454 176.300 0.135 0.000 1.065 193 M CA 1.841 57.197 55.300 0.094 0.000 1.114 193 M CB -0.246 32.393 32.600 0.064 0.000 1.361 193 M HN 0.393 nan 8.290 nan 0.000 0.408 194 E N 0.170 120.470 120.200 0.167 0.000 2.107 194 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 194 E C 1.880 178.763 176.600 0.472 0.000 0.982 194 E CA 1.334 57.870 56.400 0.228 0.000 0.809 194 E CB -0.115 29.637 29.700 0.086 0.000 0.756 194 E HN 0.564 nan 8.360 nan 0.000 0.459 195 I N 0.545 121.379 120.570 0.440 0.000 2.226 195 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 195 I C 2.458 178.725 176.117 0.250 0.000 1.100 195 I CA 0.839 62.336 61.300 0.330 0.000 1.374 195 I CB -0.065 38.022 38.000 0.145 0.000 1.057 195 I HN 0.189 nan 8.210 nan 0.000 0.413 196 M N 0.624 120.345 119.600 0.201 0.000 2.229 196 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 196 M C 2.096 178.558 176.300 0.271 0.000 1.063 196 M CA 1.733 57.152 55.300 0.200 0.000 1.114 196 M CB -0.437 32.237 32.600 0.124 0.000 1.387 196 M HN 0.126 nan 8.290 nan 0.000 0.420 197 E N -0.551 119.795 120.200 0.243 0.000 2.072 197 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 197 E C 1.866 178.633 176.600 0.278 0.000 0.985 197 E CA 1.239 57.773 56.400 0.222 0.000 0.801 197 E CB -0.132 29.678 29.700 0.184 0.000 0.750 197 E HN 0.604 nan 8.360 nan 0.000 0.452 198 A N 0.502 123.555 122.820 0.387 0.000 1.902 198 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 198 A C 2.046 179.827 177.584 0.328 0.000 1.181 198 A CA 1.595 53.898 52.037 0.442 0.000 0.623 198 A CB -0.957 18.405 19.000 0.603 0.000 0.818 198 A HN 0.591 nan 8.150 nan 0.000 0.443 199 Y N 2.014 122.412 120.300 0.162 0.000 2.145 199 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 199 Y C 2.796 178.754 175.900 0.095 0.000 1.145 199 Y CA 2.206 60.364 58.100 0.097 0.000 1.148 199 Y CB -0.455 38.029 38.460 0.039 0.000 0.981 199 Y HN 0.409 nan 8.280 nan 0.000 0.507 200 S N -0.875 114.823 115.700 -0.005 0.000 2.383 200 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 200 S C 2.002 176.535 174.600 -0.113 0.000 1.026 200 S CA 1.229 59.346 58.200 -0.138 0.000 0.981 200 S CB -1.142 62.090 63.200 0.052 0.000 0.818 200 S HN 0.273 nan 8.310 nan 0.000 0.472 201 V N 2.595 122.530 119.914 0.035 0.000 2.343 201 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 201 V C 3.126 179.299 176.094 0.132 0.000 1.051 201 V CA 1.683 64.056 62.300 0.123 0.000 1.036 201 V CB -1.466 30.507 31.823 0.250 0.000 0.654 201 V HN 0.669 nan 8.190 nan 0.000 0.451 202 A N -0.202 122.669 122.820 0.084 0.000 1.877 202 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 202 A C 2.323 179.878 177.584 -0.048 0.000 1.186 202 A CA 1.548 53.630 52.037 0.076 0.000 0.620 202 A CB -0.456 18.598 19.000 0.090 0.000 0.822 202 A HN 0.391 nan 8.150 nan 0.000 0.443 203 R N -0.648 119.714 120.500 -0.231 0.000 2.096 203 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 203 R C 2.255 178.441 176.300 -0.190 0.000 1.127 203 R CA 1.653 57.612 56.100 -0.236 0.000 0.968 203 R CB -0.921 29.163 30.300 -0.360 0.000 0.861 203 R HN 0.709 nan 8.270 nan 0.000 0.440 204 Q N 0.072 119.714 119.800 -0.265 0.000 2.096 204 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 204 Q C 0.963 176.648 176.000 -0.526 0.000 0.982 204 Q CA 1.694 57.222 55.803 -0.457 0.000 0.850 204 Q CB -0.166 28.153 28.738 -0.698 0.000 0.901 204 Q HN 0.378 nan 8.270 nan 0.000 0.422 205 F N -0.353 119.580 119.950 -0.028 0.000 2.647 205 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 205 F C 0.490 176.280 175.800 -0.017 0.000 1.106 205 F CA -0.296 57.693 58.000 -0.018 0.000 1.313 205 F CB 0.187 39.180 39.000 -0.011 0.000 1.007 205 F HN 0.027 nan 8.300 nan 0.000 0.536 206 N N 1.700 120.456 118.700 0.093 0.000 2.735 206 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 206 N C -0.584 174.974 175.510 0.079 0.000 1.083 206 N CA 0.503 53.589 53.050 0.061 0.000 0.703 206 N CB -1.249 37.269 38.487 0.052 0.000 1.005 206 N HN 0.321 nan 8.380 nan 0.000 0.550 207 L N -0.331 120.954 121.223 0.104 0.000 2.578 207 L HA 0.570 4.910 4.340 -0.000 0.000 0.259 207 L C 1.091 178.028 176.870 0.112 0.000 1.082 207 L CA -1.061 53.842 54.840 0.105 0.000 0.843 207 L CB 0.497 42.636 42.059 0.133 0.000 1.535 207 L HN -0.037 nan 8.230 nan 0.000 0.510 208 I N 1.189 121.857 120.570 0.162 0.000 2.336 208 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 208 I C -2.250 174.087 176.117 0.367 0.000 0.991 208 I CA -1.792 59.638 61.300 0.217 0.000 1.227 208 I CB 1.467 39.602 38.000 0.225 0.000 1.366 208 I HN 0.214 nan 8.210 nan 0.000 0.466 209 P HA 0.241 nan 4.420 nan 0.000 0.276 209 P C -2.512 174.690 177.300 -0.164 0.000 1.244 209 P CA -1.464 61.733 63.100 0.162 0.000 0.801 209 P CB -0.051 31.748 31.700 0.165 0.000 1.006 210 P HA 0.134 nan 4.420 nan 0.000 0.274 210 P C 0.204 177.134 177.300 -0.617 0.000 1.231 210 P CA 0.078 62.355 63.100 -1.372 0.000 0.790 210 P CB 0.696 31.419 31.700 -1.629 0.000 0.951 211 I N -1.654 118.598 120.570 -0.531 0.000 4.154 211 I HA 0.395 4.565 4.170 -0.000 0.000 0.334 211 I C 0.263 176.238 176.117 -0.238 0.000 1.371 211 I CA -0.248 60.874 61.300 -0.297 0.000 1.110 211 I CB 0.364 38.217 38.000 -0.244 0.000 1.085 211 I HN 0.195 nan 8.210 nan 0.000 0.398 212 C N 1.188 120.327 119.300 -0.268 0.000 3.171 212 C HA 0.684 5.144 4.460 -0.000 0.000 0.336 212 C C -1.448 173.521 174.990 -0.035 0.000 1.198 212 C CA -0.325 58.632 59.018 -0.102 0.000 1.319 212 C CB 1.682 29.422 27.740 -0.000 0.000 1.682 212 C HN 0.518 nan 8.230 nan 0.000 0.497 213 E N 2.796 123.004 120.200 0.015 0.000 2.210 213 E HA 0.441 4.791 4.350 -0.000 0.000 0.266 213 E C -1.106 175.537 176.600 0.072 0.000 0.883 213 E CA 0.014 56.429 56.400 0.025 0.000 0.761 213 E CB 1.474 31.159 29.700 -0.026 0.000 1.156 213 E HN 0.695 nan 8.360 nan 0.000 0.412 214 Q N 2.904 122.750 119.800 0.076 0.000 2.456 214 Q HA 0.572 4.912 4.340 -0.000 0.000 0.234 214 Q C -1.220 174.963 176.000 0.305 0.000 1.061 214 Q CA -0.616 55.229 55.803 0.070 0.000 0.896 214 Q CB 1.062 29.642 28.738 -0.263 0.000 1.233 214 Q HN 0.631 nan 8.270 nan 0.000 0.506 215 A N 3.218 126.102 122.820 0.107 0.000 2.324 215 A HA 0.318 4.638 4.320 -0.000 0.000 0.330 215 A C -0.422 176.730 177.584 -0.721 0.000 1.165 215 A CA -0.651 51.317 52.037 -0.115 0.000 0.813 215 A CB 0.991 19.907 19.000 -0.140 0.000 1.197 215 A HN 0.756 nan 8.150 nan 0.000 0.484 216 E N 0.592 120.043 120.200 -1.249 0.000 2.414 216 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 216 E C -1.665 174.623 176.600 -0.519 0.000 1.000 216 E CA 0.358 55.815 56.400 -1.572 0.000 0.914 216 E CB 0.334 29.157 29.700 -1.461 0.000 0.948 216 E HN 0.537 nan 8.360 nan 0.000 0.444 217 Y N 4.228 124.251 120.300 -0.462 0.000 2.348 217 Y HA 0.271 4.821 4.550 -0.000 0.000 0.321 217 Y C -1.558 174.335 175.900 -0.013 0.000 1.163 217 Y CA -0.532 57.414 58.100 -0.256 0.000 1.070 217 Y CB 0.689 39.041 38.460 -0.179 0.000 1.250 217 Y HN 0.794 nan 8.280 nan 0.000 0.425 218 H N 2.085 120.985 119.070 -0.284 0.000 2.887 218 H HA 0.407 4.963 4.556 -0.000 0.000 0.290 218 H C 0.016 175.116 175.328 -0.380 0.000 1.429 218 H CA -0.981 54.888 56.048 -0.298 0.000 1.137 218 H CB 0.646 30.328 29.762 -0.132 0.000 1.824 218 H HN 0.457 nan 8.280 nan 0.000 0.520 219 M N -0.420 118.858 119.600 -0.538 0.000 2.337 219 M HA -0.026 4.454 4.480 -0.000 0.000 0.261 219 M C 0.122 175.948 176.300 -0.790 0.000 1.067 219 M CA 1.976 56.633 55.300 -1.073 0.000 1.074 219 M CB -0.299 31.451 32.600 -1.417 0.000 1.395 219 M HN 0.457 nan 8.290 nan 0.000 0.431 220 F N -1.273 118.751 119.950 0.124 0.000 2.647 220 F HA 0.241 4.768 4.527 -0.000 0.000 0.300 220 F C 0.526 176.302 175.800 -0.041 0.000 1.106 220 F CA -0.453 57.607 58.000 0.101 0.000 1.313 220 F CB 0.496 39.613 39.000 0.195 0.000 1.007 220 F HN -0.005 nan 8.300 nan 0.000 0.536 221 Q N 0.826 120.491 119.800 -0.226 0.000 3.345 221 Q HA 0.297 4.637 4.340 -0.000 0.000 0.204 221 Q C -0.017 175.945 176.000 -0.063 0.000 0.847 221 Q CA -0.035 55.617 55.803 -0.251 0.000 0.780 221 Q CB 0.453 28.817 28.738 -0.624 0.000 1.426 221 Q HN 0.372 nan 8.270 nan 0.000 0.460 222 R N 0.836 121.391 120.500 0.091 0.000 2.394 222 R HA 0.216 4.556 4.340 -0.000 0.000 0.220 222 R C 1.118 177.488 176.300 0.117 0.000 0.887 222 R CA -0.356 55.901 56.100 0.260 0.000 1.034 222 R CB 0.547 31.028 30.300 0.302 0.000 1.179 222 R HN 0.304 nan 8.270 nan 0.000 0.561 223 E N 2.355 122.591 120.200 0.060 0.000 2.026 223 E HA -0.270 4.080 4.350 -0.000 0.000 0.206 223 E C 1.681 178.269 176.600 -0.019 0.000 1.028 223 E CA 1.685 58.102 56.400 0.028 0.000 0.845 223 E CB 0.007 29.727 29.700 0.035 0.000 0.772 223 E HN 0.177 nan 8.360 nan 0.000 0.462 224 K N 0.203 120.580 120.400 -0.039 0.000 2.009 224 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 224 K C 2.206 178.720 176.600 -0.143 0.000 1.049 224 K CA 1.709 57.955 56.287 -0.069 0.000 0.929 224 K CB -0.143 32.320 32.500 -0.061 0.000 0.714 224 K HN -0.027 nan 8.250 nan 0.000 0.440 225 V N 1.337 121.095 119.914 -0.261 0.000 2.515 225 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 225 V C 1.844 177.706 176.094 -0.386 0.000 1.058 225 V CA 1.920 63.950 62.300 -0.451 0.000 1.064 225 V CB -0.357 30.867 31.823 -0.998 0.000 0.675 225 V HN 0.386 nan 8.190 nan 0.000 0.461 226 E N -0.752 119.289 120.200 -0.266 0.000 2.216 226 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 226 E C 2.056 178.600 176.600 -0.092 0.000 0.973 226 E CA 0.757 57.055 56.400 -0.170 0.000 0.851 226 E CB 0.368 30.019 29.700 -0.081 0.000 0.804 226 E HN 0.462 nan 8.360 nan 0.000 0.477 227 V N 0.746 120.623 119.914 -0.062 0.000 2.788 227 V HA -0.082 4.038 4.120 -0.000 0.000 0.241 227 V C 1.868 177.950 176.094 -0.020 0.000 1.083 227 V CA 1.002 63.289 62.300 -0.023 0.000 1.103 227 V CB -0.004 31.824 31.823 0.008 0.000 0.800 227 V HN 0.116 nan 8.190 nan 0.000 0.476 228 Q N -0.202 119.580 119.800 -0.031 0.000 2.259 228 Q HA 0.179 4.519 4.340 -0.000 0.000 0.201 228 Q C 2.199 178.184 176.000 -0.026 0.000 0.938 228 Q CA 0.807 56.600 55.803 -0.017 0.000 0.872 228 Q CB 0.109 28.843 28.738 -0.006 0.000 0.971 228 Q HN 0.470 nan 8.270 nan 0.000 0.494 229 L N 0.754 121.940 121.223 -0.063 0.000 2.156 229 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 229 L C -0.702 176.140 176.870 -0.047 0.000 1.095 229 L CA 0.653 55.451 54.840 -0.070 0.000 0.770 229 L CB -1.391 40.590 42.059 -0.130 0.000 0.914 229 L HN 0.115 nan 8.230 nan 0.000 0.439 230 P HA -0.236 nan 4.420 nan 0.000 0.216 230 P C 1.433 178.804 177.300 0.119 0.000 1.153 230 P CA 1.384 64.500 63.100 0.027 0.000 0.858 230 P CB 0.079 31.805 31.700 0.043 0.000 0.789 231 E N -0.067 120.182 120.200 0.083 0.000 2.085 231 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 231 E C 1.850 178.466 176.600 0.027 0.000 0.994 231 E CA 1.088 57.535 56.400 0.078 0.000 0.801 231 E CB -0.702 29.017 29.700 0.033 0.000 0.743 231 E HN 0.147 nan 8.360 nan 0.000 0.453 232 L N -0.002 121.218 121.223 -0.005 0.000 2.093 232 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 232 L C 2.479 179.304 176.870 -0.074 0.000 1.085 232 L CA 0.908 55.714 54.840 -0.057 0.000 0.755 232 L CB -0.509 41.521 42.059 -0.048 0.000 0.904 232 L HN 0.240 nan 8.230 nan 0.000 0.435 233 F N 0.618 120.439 119.950 -0.214 0.000 2.069 233 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 233 F C 2.782 178.388 175.800 -0.324 0.000 1.113 233 F CA 1.770 59.585 58.000 -0.308 0.000 1.214 233 F CB -0.415 38.330 39.000 -0.425 0.000 0.978 233 F HN 0.123 nan 8.300 nan 0.000 0.474 234 H N -0.126 118.818 119.070 -0.210 0.000 2.428 234 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 234 H C 2.250 177.428 175.328 -0.249 0.000 1.062 234 H CA 1.449 57.321 56.048 -0.294 0.000 1.350 234 H CB -0.293 29.401 29.762 -0.114 0.000 1.403 234 H HN 0.344 nan 8.280 nan 0.000 0.533 235 K N 1.092 121.434 120.400 -0.097 0.000 2.021 235 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 235 K C 1.747 178.203 176.600 -0.240 0.000 1.047 235 K CA 1.138 57.341 56.287 -0.140 0.000 0.943 235 K CB 0.195 32.622 32.500 -0.123 0.000 0.725 235 K HN 0.297 nan 8.250 nan 0.000 0.439 236 I N -3.909 116.474 120.570 -0.312 0.000 4.009 236 I HA 0.421 4.591 4.170 -0.000 0.000 0.331 236 I C 0.583 176.534 176.117 -0.277 0.000 1.462 236 I CA 0.139 61.200 61.300 -0.397 0.000 1.117 236 I CB 1.044 38.606 38.000 -0.730 0.000 1.091 236 I HN 0.317 nan 8.210 nan 0.000 0.410 237 G N 1.770 110.390 108.800 -0.301 0.000 2.184 237 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 237 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 237 G C 0.235 175.042 174.900 -0.154 0.000 0.975 237 G CA 0.248 45.171 45.100 -0.295 0.000 0.642 237 G HN 0.322 nan 8.290 nan 0.000 0.536 238 V N 1.252 121.097 119.914 -0.116 0.000 2.521 238 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 238 V C 1.310 177.446 176.094 0.070 0.000 1.034 238 V CA 0.570 62.832 62.300 -0.064 0.000 1.045 238 V CB 1.068 32.828 31.823 -0.105 0.000 0.974 238 V HN 0.681 nan 8.190 nan 0.000 0.480 239 G N 3.361 112.187 108.800 0.044 0.000 2.491 239 G HA2 0.707 4.667 3.960 -0.000 0.000 0.327 239 G HA3 0.707 4.667 3.960 -0.000 0.000 0.327 239 G C -0.528 174.330 174.900 -0.071 0.000 1.189 239 G CA -0.299 44.811 45.100 0.017 0.000 0.956 239 G HN 1.053 nan 8.290 nan 0.000 0.491 240 A N 0.452 123.183 122.820 -0.149 0.000 2.324 240 A HA 0.726 5.046 4.320 -0.000 0.000 0.330 240 A C -0.289 177.239 177.584 -0.093 0.000 1.165 240 A CA -0.625 51.335 52.037 -0.129 0.000 0.813 240 A CB 1.213 20.084 19.000 -0.216 0.000 1.197 240 A HN 0.744 nan 8.150 nan 0.000 0.484 241 M N 3.802 123.385 119.600 -0.029 0.000 2.022 241 M HA 0.311 4.791 4.480 -0.000 0.000 0.298 241 M C -0.076 176.250 176.300 0.042 0.000 0.909 241 M CA -0.290 55.011 55.300 0.002 0.000 0.914 241 M CB 0.964 33.587 32.600 0.039 0.000 1.486 241 M HN 0.852 nan 8.290 nan 0.000 0.415 242 T N 2.278 116.853 114.554 0.036 0.000 2.913 242 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 242 T C -0.396 174.424 174.700 0.199 0.000 1.008 242 T CA -0.615 61.522 62.100 0.061 0.000 1.067 242 T CB 0.744 69.659 68.868 0.078 0.000 0.996 242 T HN 0.766 nan 8.240 nan 0.000 0.513 243 W N -0.811 120.541 121.300 0.087 0.000 2.850 243 W HA 0.584 5.244 4.660 -0.000 0.000 0.349 243 W C -0.270 176.363 176.519 0.190 0.000 1.133 243 W CA -1.426 55.985 57.345 0.109 0.000 1.117 243 W CB 0.018 29.520 29.460 0.070 0.000 1.442 243 W HN 0.796 nan 8.180 nan 0.000 0.575 244 S N 1.953 117.997 115.700 0.574 0.000 3.550 244 S HA -0.164 4.306 4.470 -0.000 0.000 0.372 244 S C -1.010 173.762 174.600 0.287 0.000 0.966 244 S CA 0.845 59.319 58.200 0.456 0.000 1.229 244 S CB -1.167 62.393 63.200 0.600 0.000 0.917 244 S HN 0.485 nan 8.310 nan 0.000 0.496 245 P HA -0.035 nan 4.420 nan 0.000 0.228 245 P C 0.716 178.063 177.300 0.079 0.000 1.151 245 P CA 0.853 64.041 63.100 0.148 0.000 0.770 245 P CB 0.038 31.808 31.700 0.117 0.000 0.786 246 L N -1.351 119.908 121.223 0.059 0.000 2.910 246 L HA 0.431 4.771 4.340 -0.000 0.000 0.252 246 L C 0.777 177.610 176.870 -0.062 0.000 1.195 246 L CA -0.278 54.563 54.840 0.001 0.000 1.003 246 L CB -0.432 41.649 42.059 0.036 0.000 1.328 246 L HN -0.150 nan 8.230 nan 0.000 0.540 247 A N -0.908 121.804 122.820 -0.180 0.000 2.640 247 A HA -0.299 4.021 4.320 -0.000 0.000 0.300 247 A C 1.230 178.826 177.584 0.020 0.000 1.499 247 A CA 0.559 52.424 52.037 -0.287 0.000 0.759 247 A CB -2.254 16.354 19.000 -0.652 0.000 1.048 247 A HN 0.717 nan 8.150 nan 0.000 0.450 248 C N -3.901 115.483 119.300 0.140 0.000 4.392 248 C HA 0.034 4.494 4.460 -0.000 0.000 0.280 248 C C 2.595 177.633 174.990 0.080 0.000 1.381 248 C CA 1.413 60.514 59.018 0.138 0.000 1.871 248 C CB -2.091 25.753 27.740 0.173 0.000 1.323 248 C HN 2.925 nan 8.230 nan 0.000 0.772 249 G N -1.018 107.839 108.800 0.095 0.000 2.316 249 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 249 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 249 G C 0.520 175.574 174.900 0.256 0.000 0.999 249 G CA 0.324 45.518 45.100 0.157 0.000 0.649 249 G HN 0.562 nan 8.290 nan 0.000 0.489 250 I N 1.076 121.738 120.570 0.154 0.000 2.194 250 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 250 I C 2.519 178.716 176.117 0.133 0.000 1.093 250 I CA 1.761 63.121 61.300 0.100 0.000 1.355 250 I CB -0.206 37.756 38.000 -0.063 0.000 1.046 250 I HN 0.160 nan 8.210 nan 0.000 0.413 251 V N 0.601 120.566 119.914 0.085 0.000 3.510 251 V HA -0.107 4.013 4.120 -0.000 0.000 0.270 251 V C 2.295 178.414 176.094 0.042 0.000 1.201 251 V CA 1.394 63.738 62.300 0.072 0.000 1.166 251 V CB -0.612 31.202 31.823 -0.014 0.000 0.825 251 V HN 0.552 nan 8.190 nan 0.000 0.484 252 S N 0.266 115.999 115.700 0.055 0.000 2.453 252 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 252 S C 1.863 176.467 174.600 0.006 0.000 1.005 252 S CA 1.060 59.270 58.200 0.017 0.000 0.949 252 S CB 0.203 63.401 63.200 -0.003 0.000 0.774 252 S HN 1.022 nan 8.310 nan 0.000 0.510 253 G N 2.184 111.005 108.800 0.035 0.000 2.213 253 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.236 253 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.236 253 G C 0.815 175.702 174.900 -0.020 0.000 0.991 253 G CA 0.455 45.566 45.100 0.018 0.000 0.629 253 G HN 0.792 nan 8.290 nan 0.000 0.517 254 K N -0.230 120.113 120.400 -0.094 0.000 2.442 254 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 254 K C 1.306 177.716 176.600 -0.317 0.000 1.044 254 K CA 1.460 57.603 56.287 -0.240 0.000 0.948 254 K CB -0.238 32.033 32.500 -0.382 0.000 0.762 254 K HN 0.451 nan 8.250 nan 0.000 0.472 255 Y N 1.833 122.107 120.300 -0.042 0.000 2.658 255 Y HA 0.100 4.650 4.550 -0.000 0.000 0.276 255 Y C 0.565 176.438 175.900 -0.045 0.000 1.167 255 Y CA -0.660 57.410 58.100 -0.050 0.000 1.230 255 Y CB 0.251 38.673 38.460 -0.062 0.000 1.144 255 Y HN 0.275 nan 8.280 nan 0.000 0.529 256 D N -1.206 119.232 120.400 0.063 0.000 2.218 256 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 256 D C 0.847 177.160 176.300 0.022 0.000 0.976 256 D CA 1.141 55.162 54.000 0.034 0.000 0.853 256 D CB -0.308 40.498 40.800 0.010 0.000 0.939 256 D HN 0.101 nan 8.370 nan 0.000 0.481 257 S N -0.725 114.984 115.700 0.016 0.000 2.809 257 S HA 0.634 5.104 4.470 -0.000 0.000 0.248 257 S C 0.506 175.113 174.600 0.011 0.000 1.071 257 S CA -0.421 57.782 58.200 0.006 0.000 1.059 257 S CB 0.879 64.074 63.200 -0.009 0.000 0.923 257 S HN 0.724 nan 8.310 nan 0.000 0.516 258 G N 1.693 110.517 108.800 0.040 0.000 2.434 258 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.671 258 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.671 258 G C -1.292 173.672 174.900 0.106 0.000 1.280 258 G CA -1.181 43.946 45.100 0.045 0.000 0.975 258 G HN 0.181 nan 8.290 nan 0.000 0.510 259 I N 2.224 122.846 120.570 0.087 0.000 2.281 259 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 259 I C -1.611 174.510 176.117 0.007 0.000 1.085 259 I CA -1.969 59.409 61.300 0.131 0.000 1.257 259 I CB -0.195 37.851 38.000 0.076 0.000 1.430 259 I HN 0.182 nan 8.210 nan 0.000 0.489 260 P HA 0.177 nan 4.420 nan 0.000 0.269 260 P C -2.500 174.724 177.300 -0.127 0.000 1.217 260 P CA -0.755 62.277 63.100 -0.113 0.000 0.783 260 P CB -0.161 31.433 31.700 -0.177 0.000 0.898 261 P HA 0.138 nan 4.420 nan 0.000 0.279 261 P C -0.730 176.379 177.300 -0.319 0.000 1.239 261 P CA 0.052 62.930 63.100 -0.370 0.000 0.789 261 P CB 0.103 31.538 31.700 -0.442 0.000 0.933 262 Y N -1.254 119.015 120.300 -0.051 0.000 4.841 262 Y HA -0.274 4.276 4.550 -0.000 0.000 0.242 262 Y C 0.782 176.632 175.900 -0.083 0.000 1.002 262 Y CA 0.535 58.599 58.100 -0.061 0.000 2.011 262 Y CB -2.440 35.986 38.460 -0.057 0.000 1.554 262 Y HN 0.371 nan 8.280 nan 0.000 0.618 263 S N 0.208 115.893 115.700 -0.027 0.000 2.632 263 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 263 S C 1.143 175.711 174.600 -0.054 0.000 1.260 263 S CA -0.345 57.823 58.200 -0.054 0.000 1.010 263 S CB 2.065 65.201 63.200 -0.106 0.000 0.965 263 S HN 0.409 nan 8.310 nan 0.000 0.534 264 R N 0.841 121.291 120.500 -0.083 0.000 2.105 264 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 264 R C 2.202 178.381 176.300 -0.202 0.000 1.135 264 R CA 1.554 57.512 56.100 -0.236 0.000 0.967 264 R CB -1.066 29.044 30.300 -0.317 0.000 0.861 264 R HN 0.873 nan 8.270 nan 0.000 0.442 265 A N 0.140 122.931 122.820 -0.049 0.000 2.125 265 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 265 A C 1.959 179.497 177.584 -0.078 0.000 1.156 265 A CA 1.737 53.706 52.037 -0.113 0.000 0.671 265 A CB -0.354 18.589 19.000 -0.096 0.000 0.794 265 A HN 0.580 nan 8.150 nan 0.000 0.459 266 S N -1.115 114.556 115.700 -0.048 0.000 2.556 266 S HA 0.350 4.820 4.470 -0.000 0.000 0.216 266 S C 0.483 175.059 174.600 -0.040 0.000 0.970 266 S CA -0.483 57.682 58.200 -0.058 0.000 0.912 266 S CB -0.488 62.656 63.200 -0.094 0.000 0.790 266 S HN 0.355 nan 8.310 nan 0.000 0.504 267 L N 2.137 123.344 121.223 -0.026 0.000 2.452 267 L HA 0.283 4.623 4.340 -0.000 0.000 0.267 267 L C 0.683 177.637 176.870 0.139 0.000 1.188 267 L CA -0.405 54.462 54.840 0.044 0.000 0.821 267 L CB 0.421 42.474 42.059 -0.010 0.000 1.102 267 L HN 0.203 nan 8.230 nan 0.000 0.470 268 K N 1.364 121.840 120.400 0.127 0.000 2.416 268 K HA 0.226 4.546 4.320 -0.000 0.000 0.283 268 K C 0.788 177.479 176.600 0.151 0.000 1.037 268 K CA 0.873 57.223 56.287 0.105 0.000 0.995 268 K CB 0.284 32.830 32.500 0.076 0.000 0.938 268 K HN 0.822 nan 8.250 nan 0.000 0.475 269 G N 3.774 112.615 108.800 0.068 0.000 2.201 269 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 269 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 269 G C -0.219 174.524 174.900 -0.262 0.000 0.994 269 G CA -0.036 45.021 45.100 -0.071 0.000 0.644 269 G HN 0.650 nan 8.290 nan 0.000 0.508 270 Y N 0.568 120.859 120.300 -0.015 0.000 2.736 270 Y HA 0.461 5.011 4.550 -0.000 0.000 0.293 270 Y C 1.775 177.411 175.900 -0.440 0.000 1.062 270 Y CA 0.114 58.056 58.100 -0.264 0.000 1.247 270 Y CB 0.751 39.011 38.460 -0.334 0.000 1.200 270 Y HN 0.244 nan 8.280 nan 0.000 0.552 271 Q N 1.170 120.903 119.800 -0.112 0.000 2.124 271 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 271 Q C 2.106 178.038 176.000 -0.114 0.000 0.977 271 Q CA 2.384 58.138 55.803 -0.083 0.000 0.850 271 Q CB -0.363 28.380 28.738 0.008 0.000 0.901 271 Q HN 0.689 nan 8.270 nan 0.000 0.429 272 W N -0.079 121.229 121.300 0.013 0.000 2.325 272 W HA -0.210 4.450 4.660 -0.000 0.000 0.299 272 W C 1.305 177.841 176.519 0.028 0.000 1.215 272 W CA 0.877 58.233 57.345 0.018 0.000 1.244 272 W CB -1.092 28.381 29.460 0.022 0.000 1.140 272 W HN 0.300 nan 8.180 nan 0.000 0.523 273 L N 1.945 122.544 121.223 -1.041 0.000 2.072 273 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 273 L C 2.832 179.431 176.870 -0.452 0.000 1.079 273 L CA 2.295 56.580 54.840 -0.924 0.000 0.752 273 L CB -1.051 40.267 42.059 -1.236 0.000 0.906 273 L HN -0.076 nan 8.230 nan 0.000 0.436 274 K N -0.556 119.624 120.400 -0.367 0.000 2.032 274 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 274 K C 1.718 178.219 176.600 -0.164 0.000 1.048 274 K CA 1.885 58.030 56.287 -0.237 0.000 0.927 274 K CB -0.157 32.249 32.500 -0.156 0.000 0.712 274 K HN 0.367 nan 8.250 nan 0.000 0.441 275 D N 0.682 121.019 120.400 -0.104 0.000 2.123 275 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 275 D C 1.764 178.034 176.300 -0.050 0.000 0.992 275 D CA 1.242 55.215 54.000 -0.044 0.000 0.833 275 D CB -0.014 40.798 40.800 0.021 0.000 0.954 275 D HN 0.286 nan 8.370 nan 0.000 0.455 276 K N 0.192 120.560 120.400 -0.053 0.000 2.026 276 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 276 K C 2.377 178.901 176.600 -0.128 0.000 1.048 276 K CA 0.638 56.893 56.287 -0.053 0.000 0.929 276 K CB -0.099 32.395 32.500 -0.010 0.000 0.713 276 K HN 0.175 nan 8.250 nan 0.000 0.439 277 I N 1.254 121.698 120.570 -0.209 0.000 2.179 277 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 277 I C 2.107 178.128 176.117 -0.161 0.000 1.088 277 I CA 1.352 62.500 61.300 -0.253 0.000 1.357 277 I CB -0.260 37.478 38.000 -0.435 0.000 1.051 277 I HN 0.109 nan 8.210 nan 0.000 0.409 278 L N 0.407 121.553 121.223 -0.127 0.000 2.395 278 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 278 L C 1.685 178.516 176.870 -0.065 0.000 1.130 278 L CA -0.114 54.676 54.840 -0.082 0.000 0.826 278 L CB -0.666 41.354 42.059 -0.066 0.000 0.941 278 L HN 0.317 nan 8.230 nan 0.000 0.451 279 S N -0.387 115.274 115.700 -0.066 0.000 2.580 279 S HA -0.137 4.333 4.470 -0.000 0.000 0.261 279 S C 1.206 175.775 174.600 -0.053 0.000 1.366 279 S CA -0.060 58.111 58.200 -0.049 0.000 0.996 279 S CB 0.878 64.054 63.200 -0.039 0.000 0.902 279 S HN 0.335 nan 8.310 nan 0.000 0.566 280 E N 0.117 120.293 120.200 -0.040 0.000 2.110 280 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 280 E C 1.785 178.352 176.600 -0.056 0.000 0.988 280 E CA 1.465 57.841 56.400 -0.040 0.000 0.804 280 E CB -0.184 29.500 29.700 -0.026 0.000 0.745 280 E HN 0.795 nan 8.360 nan 0.000 0.458 281 E N -0.137 120.026 120.200 -0.061 0.000 2.107 281 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 281 E C 1.853 178.367 176.600 -0.143 0.000 0.982 281 E CA 1.422 57.769 56.400 -0.088 0.000 0.809 281 E CB -0.647 29.011 29.700 -0.070 0.000 0.756 281 E HN 0.334 nan 8.360 nan 0.000 0.459 282 G N 0.619 109.341 108.800 -0.131 0.000 2.418 282 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 282 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 282 G C 1.658 176.467 174.900 -0.150 0.000 1.158 282 G CA 0.830 45.831 45.100 -0.165 0.000 0.771 282 G HN 0.207 nan 8.290 nan 0.000 0.545 283 R N -0.140 120.298 120.500 -0.104 0.000 2.091 283 R HA 0.007 4.347 4.340 -0.000 0.000 0.238 283 R C 2.767 179.017 176.300 -0.083 0.000 1.136 283 R CA 1.048 57.102 56.100 -0.078 0.000 0.959 283 R CB -0.304 29.963 30.300 -0.054 0.000 0.856 283 R HN 0.255 nan 8.270 nan 0.000 0.437 284 R N 0.727 121.169 120.500 -0.096 0.000 2.096 284 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 284 R C 2.348 178.572 176.300 -0.126 0.000 1.127 284 R CA 1.509 57.556 56.100 -0.089 0.000 0.968 284 R CB -0.103 30.148 30.300 -0.081 0.000 0.861 284 R HN 0.411 nan 8.270 nan 0.000 0.440 285 Q N -0.132 119.517 119.800 -0.250 0.000 2.046 285 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 285 Q C 2.161 178.080 176.000 -0.135 0.000 0.975 285 Q CA 1.002 56.559 55.803 -0.410 0.000 0.836 285 Q CB -0.010 28.256 28.738 -0.786 0.000 0.896 285 Q HN 0.239 nan 8.270 nan 0.000 0.428 286 Q N 0.175 119.912 119.800 -0.105 0.000 2.135 286 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 286 Q C 2.023 178.020 176.000 -0.004 0.000 0.981 286 Q CA 1.550 57.337 55.803 -0.027 0.000 0.856 286 Q CB -0.374 28.350 28.738 -0.024 0.000 0.902 286 Q HN 0.401 nan 8.270 nan 0.000 0.425 287 A N 0.977 123.786 122.820 -0.017 0.000 1.930 287 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 287 A C 2.057 179.649 177.584 0.014 0.000 1.175 287 A CA 1.326 53.360 52.037 -0.004 0.000 0.627 287 A CB -0.246 18.747 19.000 -0.012 0.000 0.815 287 A HN 0.246 nan 8.150 nan 0.000 0.443 288 K N -0.368 120.054 120.400 0.037 0.000 2.211 288 K HA 0.055 4.374 4.320 -0.000 0.000 0.203 288 K C 1.696 178.337 176.600 0.067 0.000 1.050 288 K CA 0.912 57.242 56.287 0.072 0.000 0.945 288 K CB -0.284 32.312 32.500 0.160 0.000 0.732 288 K HN 0.465 nan 8.250 nan 0.000 0.451 289 L N 0.804 122.077 121.223 0.084 0.000 2.093 289 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 289 L C 2.154 179.033 176.870 0.014 0.000 1.085 289 L CA 1.260 56.133 54.840 0.054 0.000 0.755 289 L CB -0.274 41.829 42.059 0.073 0.000 0.904 289 L HN 0.092 nan 8.230 nan 0.000 0.435 290 K N 0.097 120.505 120.400 0.012 0.000 2.097 290 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 290 K C 1.985 178.581 176.600 -0.007 0.000 1.049 290 K CA 1.315 57.602 56.287 -0.000 0.000 0.933 290 K CB -0.026 32.473 32.500 -0.001 0.000 0.717 290 K HN 0.371 nan 8.250 nan 0.000 0.442 291 E N 0.652 120.848 120.200 -0.007 0.000 2.106 291 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 291 E C 1.971 178.554 176.600 -0.028 0.000 0.984 291 E CA 0.867 57.257 56.400 -0.016 0.000 0.806 291 E CB -0.055 29.636 29.700 -0.015 0.000 0.750 291 E HN 0.252 nan 8.360 nan 0.000 0.458 292 L N 0.774 121.975 121.223 -0.037 0.000 2.201 292 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 292 L C 2.628 179.470 176.870 -0.045 0.000 1.105 292 L CA 0.693 55.497 54.840 -0.060 0.000 0.775 292 L CB -0.205 41.796 42.059 -0.096 0.000 0.913 292 L HN 0.119 nan 8.230 nan 0.000 0.440 293 Q N 0.401 120.183 119.800 -0.031 0.000 2.112 293 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 293 Q C 2.241 178.229 176.000 -0.021 0.000 0.987 293 Q CA 2.258 58.047 55.803 -0.024 0.000 0.858 293 Q CB -0.261 28.467 28.738 -0.017 0.000 0.905 293 Q HN 0.488 nan 8.270 nan 0.000 0.420 294 A N -0.026 122.781 122.820 -0.021 0.000 1.972 294 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 294 A C 1.877 179.450 177.584 -0.018 0.000 1.169 294 A CA 1.459 53.485 52.037 -0.017 0.000 0.635 294 A CB -0.632 18.358 19.000 -0.017 0.000 0.810 294 A HN 0.451 nan 8.150 nan 0.000 0.446 295 I N -0.043 120.513 120.570 -0.023 0.000 2.202 295 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 295 I C 2.977 179.085 176.117 -0.014 0.000 1.091 295 I CA 1.396 62.684 61.300 -0.020 0.000 1.368 295 I CB -1.764 36.218 38.000 -0.030 0.000 1.058 295 I HN 0.356 nan 8.210 nan 0.000 0.410 296 A N 0.902 123.711 122.820 -0.019 0.000 1.892 296 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 296 A C 2.238 179.818 177.584 -0.008 0.000 1.188 296 A CA 1.940 53.969 52.037 -0.013 0.000 0.631 296 A CB -0.772 18.217 19.000 -0.018 0.000 0.822 296 A HN 0.530 nan 8.150 nan 0.000 0.447 297 E N -1.115 119.080 120.200 -0.009 0.000 2.150 297 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 297 E C 2.275 178.873 176.600 -0.004 0.000 0.985 297 E CA 0.924 57.320 56.400 -0.006 0.000 0.814 297 E CB -0.162 29.534 29.700 -0.008 0.000 0.752 297 E HN 0.605 nan 8.360 nan 0.000 0.466 298 R N 0.824 121.321 120.500 -0.004 0.000 2.092 298 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 298 R C 1.962 178.263 176.300 0.002 0.000 1.119 298 R CA 0.802 56.901 56.100 -0.001 0.000 0.970 298 R CB 0.027 30.326 30.300 -0.002 0.000 0.864 298 R HN 0.161 nan 8.270 nan 0.000 0.440 299 L N -0.360 120.865 121.223 0.003 0.000 2.591 299 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 299 L C 0.985 177.858 176.870 0.005 0.000 1.133 299 L CA 0.443 55.287 54.840 0.007 0.000 0.880 299 L CB 0.288 42.354 42.059 0.011 0.000 1.033 299 L HN 0.498 nan 8.230 nan 0.000 0.450 300 G N 0.721 109.522 108.800 0.002 0.000 2.221 300 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 300 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 300 G C 0.140 175.041 174.900 0.002 0.000 1.041 300 G CA 0.240 45.341 45.100 0.001 0.000 0.807 300 G HN 0.505 nan 8.290 nan 0.000 0.502 301 C N -1.732 117.569 119.300 0.001 0.000 3.161 301 C HA 0.995 5.455 4.460 -0.000 0.000 0.330 301 C C 0.835 175.823 174.990 -0.002 0.000 1.396 301 C CA 0.053 59.072 59.018 0.002 0.000 1.536 301 C CB 1.491 29.235 27.740 0.006 0.000 1.978 301 C HN 1.361 nan 8.230 nan 0.000 0.454 302 T N -0.715 113.838 114.554 -0.002 0.000 2.874 302 T HA 0.393 4.743 4.350 -0.000 0.000 0.281 302 T C 0.739 175.433 174.700 -0.010 0.000 0.994 302 T CA -0.261 61.835 62.100 -0.006 0.000 1.015 302 T CB 0.918 69.782 68.868 -0.005 0.000 1.028 302 T HN 1.040 nan 8.240 nan 0.000 0.523 303 L N 1.842 123.055 121.223 -0.016 0.000 2.017 303 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 303 L C -0.888 175.969 176.870 -0.022 0.000 1.073 303 L CA 1.732 56.557 54.840 -0.025 0.000 0.745 303 L CB -1.531 40.513 42.059 -0.026 0.000 0.894 303 L HN 0.543 nan 8.230 nan 0.000 0.432 304 P HA -0.193 nan 4.420 nan 0.000 0.216 304 P C 1.471 178.774 177.300 0.006 0.000 1.150 304 P CA 1.547 64.645 63.100 -0.003 0.000 0.837 304 P CB -0.041 31.660 31.700 0.002 0.000 0.786 305 Q N -1.166 118.638 119.800 0.007 0.000 2.084 305 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 305 Q C 2.108 178.121 176.000 0.023 0.000 0.978 305 Q CA 1.018 56.831 55.803 0.016 0.000 0.844 305 Q CB -0.840 27.906 28.738 0.014 0.000 0.898 305 Q HN 0.170 nan 8.270 nan 0.000 0.426 306 L N 0.743 121.973 121.223 0.012 0.000 2.017 306 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 306 L C 2.184 179.077 176.870 0.039 0.000 1.073 306 L CA 2.087 56.940 54.840 0.021 0.000 0.745 306 L CB -0.805 41.247 42.059 -0.011 0.000 0.894 306 L HN 0.127 nan 8.230 nan 0.000 0.432 307 A N -0.278 122.535 122.820 -0.011 0.000 1.908 307 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 307 A C 2.267 179.898 177.584 0.078 0.000 1.181 307 A CA 2.246 54.265 52.037 -0.029 0.000 0.627 307 A CB -0.905 18.050 19.000 -0.076 0.000 0.818 307 A HN 0.543 nan 8.150 nan 0.000 0.445 308 I N -0.521 120.086 120.570 0.062 0.000 2.286 308 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 308 I C 2.915 179.080 176.117 0.080 0.000 1.104 308 I CA 0.924 62.265 61.300 0.069 0.000 1.397 308 I CB -0.293 37.732 38.000 0.042 0.000 1.072 308 I HN 0.332 nan 8.210 nan 0.000 0.417 309 A N 0.018 122.885 122.820 0.079 0.000 1.972 309 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 309 A C 2.101 179.739 177.584 0.091 0.000 1.169 309 A CA 1.224 53.299 52.037 0.063 0.000 0.635 309 A CB -1.136 17.897 19.000 0.055 0.000 0.810 309 A HN 0.671 nan 8.150 nan 0.000 0.446 310 W N 0.183 121.444 121.300 -0.065 0.000 2.358 310 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 310 W C 2.151 178.632 176.519 -0.065 0.000 1.208 310 W CA 1.866 59.165 57.345 -0.077 0.000 1.274 310 W CB -0.537 28.851 29.460 -0.120 0.000 1.138 310 W HN 0.350 nan 8.180 nan 0.000 0.515 311 C N 0.175 119.531 119.300 0.094 0.000 2.422 311 C HA -0.140 4.320 4.460 -0.000 0.000 0.279 311 C C 2.494 177.479 174.990 -0.009 0.000 1.305 311 C CA 0.898 59.927 59.018 0.019 0.000 1.757 311 C CB -1.531 26.272 27.740 0.104 0.000 1.962 311 C HN 0.294 nan 8.230 nan 0.000 0.499 312 L N 1.206 122.397 121.223 -0.052 0.000 2.591 312 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 312 L C 2.646 179.434 176.870 -0.136 0.000 1.133 312 L CA 0.253 55.037 54.840 -0.093 0.000 0.880 312 L CB -0.512 41.500 42.059 -0.078 0.000 1.033 312 L HN 0.444 nan 8.230 nan 0.000 0.450 313 R N -0.321 120.067 120.500 -0.187 0.000 2.193 313 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 313 R C 0.076 176.266 176.300 -0.183 0.000 1.110 313 R CA 0.817 56.805 56.100 -0.186 0.000 0.988 313 R CB -0.371 29.780 30.300 -0.249 0.000 0.871 313 R HN 0.272 nan 8.270 nan 0.000 0.458 314 N N 1.534 120.103 118.700 -0.217 0.000 2.362 314 N HA -0.006 4.734 4.740 -0.000 0.000 0.298 314 N C 0.294 175.657 175.510 -0.245 0.000 1.048 314 N CA -0.230 52.695 53.050 -0.209 0.000 0.858 314 N CB 1.820 40.170 38.487 -0.228 0.000 1.218 314 N HN 0.297 nan 8.380 nan 0.000 0.488 315 E N 1.092 121.159 120.200 -0.221 0.000 2.169 315 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 315 E C 1.436 177.672 176.600 -0.606 0.000 1.016 315 E CA 1.761 57.989 56.400 -0.286 0.000 0.817 315 E CB -0.397 29.221 29.700 -0.138 0.000 0.736 315 E HN 0.695 nan 8.360 nan 0.000 0.462 316 G N 1.147 109.514 108.800 -0.722 0.000 2.501 316 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 316 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 316 G C 0.679 175.155 174.900 -0.706 0.000 1.114 316 G CA 0.602 45.071 45.100 -1.053 0.000 0.757 316 G HN 0.178 nan 8.290 nan 0.000 0.559 317 V N 1.050 120.681 119.914 -0.472 0.000 2.385 317 V HA 0.228 4.348 4.120 -0.000 0.000 0.269 317 V C 0.995 176.928 176.094 -0.268 0.000 1.043 317 V CA -0.060 62.045 62.300 -0.325 0.000 0.906 317 V CB 1.459 33.142 31.823 -0.233 0.000 0.995 317 V HN 0.209 nan 8.190 nan 0.000 0.467 318 S N 2.781 118.351 115.700 -0.218 0.000 2.406 318 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 318 S C 0.747 175.266 174.600 -0.134 0.000 1.030 318 S CA 0.777 58.880 58.200 -0.161 0.000 0.958 318 S CB 0.227 63.357 63.200 -0.116 0.000 0.811 318 S HN 0.744 nan 8.310 nan 0.000 0.489 319 S N -0.234 115.400 115.700 -0.110 0.000 2.552 319 S HA 0.539 5.009 4.470 -0.000 0.000 0.272 319 S C -1.766 172.801 174.600 -0.055 0.000 1.150 319 S CA -0.666 57.472 58.200 -0.103 0.000 0.849 319 S CB 1.421 64.560 63.200 -0.101 0.000 1.113 319 S HN -0.058 nan 8.310 nan 0.000 0.458 320 V N 4.082 123.967 119.914 -0.048 0.000 2.417 320 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 320 V C -0.426 175.678 176.094 0.016 0.000 1.024 320 V CA -0.662 61.646 62.300 0.013 0.000 0.861 320 V CB 1.372 33.209 31.823 0.022 0.000 0.985 320 V HN 0.778 nan 8.190 nan 0.000 0.436 321 L N 6.119 127.386 121.223 0.074 0.000 2.278 321 L HA 0.467 4.807 4.340 -0.000 0.000 0.287 321 L C -0.237 176.697 176.870 0.107 0.000 1.072 321 L CA -0.114 54.771 54.840 0.075 0.000 0.819 321 L CB 0.714 42.842 42.059 0.115 0.000 1.176 321 L HN 0.441 nan 8.230 nan 0.000 0.435 322 L N 2.501 123.765 121.223 0.069 0.000 2.399 322 L HA 0.688 5.028 4.340 -0.000 0.000 0.265 322 L C 0.711 177.644 176.870 0.106 0.000 1.089 322 L CA -0.464 54.428 54.840 0.087 0.000 0.802 322 L CB 1.096 43.191 42.059 0.059 0.000 1.180 322 L HN 0.596 nan 8.230 nan 0.000 0.454 323 G N 0.115 108.981 108.800 0.109 0.000 2.482 323 G HA2 0.776 4.736 3.960 -0.000 0.000 0.317 323 G HA3 0.776 4.736 3.960 -0.000 0.000 0.317 323 G C -1.612 173.335 174.900 0.080 0.000 1.241 323 G CA -0.444 44.716 45.100 0.100 0.000 0.967 323 G HN 0.808 nan 8.290 nan 0.000 0.482 324 A N 0.496 123.368 122.820 0.087 0.000 2.532 324 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 324 A C 0.385 178.016 177.584 0.078 0.000 1.058 324 A CA 0.189 52.272 52.037 0.076 0.000 0.729 324 A CB 1.142 20.199 19.000 0.095 0.000 1.285 324 A HN 1.610 nan 8.150 nan 0.000 0.396 325 S N 0.862 116.584 115.700 0.036 0.000 2.540 325 S HA 0.205 4.675 4.470 -0.000 0.000 0.218 325 S C 0.375 174.992 174.600 0.028 0.000 0.977 325 S CA 0.379 58.592 58.200 0.023 0.000 0.918 325 S CB -0.522 62.666 63.200 -0.020 0.000 0.806 325 S HN 1.096 nan 8.310 nan 0.000 0.496 326 N N -0.978 117.748 118.700 0.043 0.000 2.927 326 N HA 0.474 5.214 4.740 -0.000 0.000 0.248 326 N C 0.615 176.171 175.510 0.076 0.000 1.443 326 N CA -0.379 52.704 53.050 0.055 0.000 0.870 326 N CB 1.071 39.575 38.487 0.028 0.000 1.444 326 N HN -0.026 nan 8.380 nan 0.000 0.519 327 A N 0.436 123.325 122.820 0.114 0.000 1.969 327 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 327 A C 1.727 179.350 177.584 0.065 0.000 1.169 327 A CA 1.546 53.641 52.037 0.098 0.000 0.635 327 A CB -0.693 18.434 19.000 0.211 0.000 0.810 327 A HN 0.764 nan 8.150 nan 0.000 0.445 328 E N 0.368 120.604 120.200 0.060 0.000 2.038 328 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 328 E C 2.198 178.815 176.600 0.029 0.000 1.000 328 E CA 1.760 58.183 56.400 0.038 0.000 0.803 328 E CB -0.436 29.279 29.700 0.024 0.000 0.750 328 E HN 0.754 nan 8.360 nan 0.000 0.448 329 Q N -0.161 119.656 119.800 0.027 0.000 2.077 329 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 329 Q C 2.237 178.257 176.000 0.033 0.000 0.989 329 Q CA 1.368 57.185 55.803 0.024 0.000 0.853 329 Q CB -0.340 28.411 28.738 0.021 0.000 0.907 329 Q HN 0.189 nan 8.270 nan 0.000 0.418 330 L N 0.448 121.697 121.223 0.044 0.000 2.017 330 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 330 L C 2.126 179.020 176.870 0.039 0.000 1.073 330 L CA 1.785 56.654 54.840 0.049 0.000 0.745 330 L CB -0.368 41.727 42.059 0.059 0.000 0.894 330 L HN 0.259 nan 8.230 nan 0.000 0.432 331 M N -1.041 118.578 119.600 0.031 0.000 2.213 331 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 331 M C 2.169 178.484 176.300 0.024 0.000 1.062 331 M CA 1.907 57.222 55.300 0.026 0.000 1.105 331 M CB -0.453 32.163 32.600 0.026 0.000 1.385 331 M HN 0.416 nan 8.290 nan 0.000 0.417 332 E N 0.977 121.190 120.200 0.023 0.000 2.046 332 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 332 E C 1.480 178.092 176.600 0.021 0.000 0.982 332 E CA 1.176 57.587 56.400 0.018 0.000 0.800 332 E CB -0.042 29.666 29.700 0.013 0.000 0.756 332 E HN 0.603 nan 8.360 nan 0.000 0.449 333 N N 0.483 119.198 118.700 0.025 0.000 2.149 333 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 333 N C 2.023 177.552 175.510 0.031 0.000 1.019 333 N CA 1.062 54.129 53.050 0.028 0.000 0.857 333 N CB -0.128 38.379 38.487 0.034 0.000 0.997 333 N HN 0.215 nan 8.380 nan 0.000 0.426 334 I N 0.921 121.513 120.570 0.037 0.000 2.454 334 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 334 I C 2.346 178.489 176.117 0.044 0.000 1.156 334 I CA 0.651 61.980 61.300 0.048 0.000 1.433 334 I CB -0.420 37.613 38.000 0.054 0.000 1.082 334 I HN 0.208 nan 8.210 nan 0.000 0.432 335 G N 0.397 109.215 108.800 0.030 0.000 2.586 335 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 335 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 335 G C 1.772 176.687 174.900 0.025 0.000 1.128 335 G CA 0.646 45.760 45.100 0.024 0.000 0.774 335 G HN 0.490 nan 8.290 nan 0.000 0.543 336 A N 0.773 123.609 122.820 0.028 0.000 2.024 336 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 336 A C 2.245 179.844 177.584 0.025 0.000 1.164 336 A CA 0.969 53.021 52.037 0.026 0.000 0.643 336 A CB -0.268 18.747 19.000 0.025 0.000 0.806 336 A HN 0.421 nan 8.150 nan 0.000 0.451 337 I N -0.169 120.422 120.570 0.035 0.000 2.454 337 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 337 I C 2.243 178.378 176.117 0.031 0.000 1.156 337 I CA 0.988 62.312 61.300 0.041 0.000 1.433 337 I CB -0.190 37.869 38.000 0.100 0.000 1.082 337 I HN 0.336 nan 8.210 nan 0.000 0.432 338 Q N 0.039 119.854 119.800 0.024 0.000 2.311 338 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 338 Q C 2.441 178.450 176.000 0.014 0.000 0.954 338 Q CA 1.058 56.871 55.803 0.015 0.000 0.885 338 Q CB -0.508 28.236 28.738 0.010 0.000 0.963 338 Q HN 0.413 nan 8.270 nan 0.000 0.471 339 V N 1.090 121.014 119.914 0.017 0.000 2.488 339 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 339 V C 2.256 178.361 176.094 0.018 0.000 1.046 339 V CA 0.836 63.147 62.300 0.019 0.000 1.053 339 V CB -0.644 31.194 31.823 0.025 0.000 0.679 339 V HN 0.183 nan 8.190 nan 0.000 0.458 340 L N 1.303 122.535 121.223 0.014 0.000 2.034 340 L HA -0.165 4.175 4.340 -0.000 0.000 0.217 340 L C -0.080 176.790 176.870 0.000 0.000 1.077 340 L CA 2.609 57.452 54.840 0.004 0.000 0.769 340 L CB -1.719 40.335 42.059 -0.008 0.000 0.890 340 L HN 0.290 nan 8.230 nan 0.000 0.435 341 P HA -0.142 nan 4.420 nan 0.000 0.222 341 P C 1.052 178.355 177.300 0.004 0.000 1.147 341 P CA 1.432 64.533 63.100 0.001 0.000 0.790 341 P CB -0.051 31.651 31.700 0.004 0.000 0.780 342 K N -0.735 119.671 120.400 0.010 0.000 2.459 342 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 342 K C 0.496 177.107 176.600 0.019 0.000 1.030 342 K CA 0.152 56.447 56.287 0.014 0.000 1.026 342 K CB -0.171 32.339 32.500 0.015 0.000 0.809 342 K HN 0.216 nan 8.250 nan 0.000 0.504 343 L N 3.412 124.647 121.223 0.020 0.000 2.451 343 L HA 0.022 4.361 4.340 -0.000 0.000 0.272 343 L C 0.513 177.394 176.870 0.019 0.000 1.258 343 L CA -0.483 54.375 54.840 0.030 0.000 1.132 343 L CB -0.651 41.426 42.059 0.030 0.000 1.361 343 L HN 0.114 nan 8.230 nan 0.000 0.438 344 S N -0.251 115.463 115.700 0.024 0.000 2.614 344 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 344 S C 1.329 175.945 174.600 0.028 0.000 1.303 344 S CA -0.612 57.599 58.200 0.019 0.000 1.000 344 S CB 1.622 64.834 63.200 0.020 0.000 0.935 344 S HN 0.449 nan 8.310 nan 0.000 0.551 345 S N 1.367 117.078 115.700 0.019 0.000 2.387 345 S HA -0.170 4.300 4.470 -0.000 0.000 0.230 345 S C 2.154 176.792 174.600 0.064 0.000 1.035 345 S CA 1.523 59.737 58.200 0.024 0.000 1.014 345 S CB -0.868 62.332 63.200 0.001 0.000 0.836 345 S HN 0.866 nan 8.310 nan 0.000 0.466 346 S N 1.584 117.321 115.700 0.062 0.000 2.351 346 S HA -0.104 4.366 4.470 -0.000 0.000 0.220 346 S C 1.850 176.506 174.600 0.093 0.000 1.035 346 S CA 1.115 59.367 58.200 0.088 0.000 1.031 346 S CB -0.450 62.783 63.200 0.056 0.000 0.928 346 S HN 0.361 nan 8.310 nan 0.000 0.433 347 I N 1.719 122.329 120.570 0.067 0.000 2.208 347 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 347 I C 2.493 178.667 176.117 0.095 0.000 1.097 347 I CA 1.019 62.357 61.300 0.063 0.000 1.363 347 I CB -1.466 36.566 38.000 0.054 0.000 1.051 347 I HN 0.248 nan 8.210 nan 0.000 0.413 348 V N 0.321 120.305 119.914 0.116 0.000 2.427 348 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 348 V C 2.546 178.752 176.094 0.187 0.000 1.051 348 V CA 1.901 64.297 62.300 0.159 0.000 1.048 348 V CB -1.034 30.848 31.823 0.098 0.000 0.666 348 V HN 0.513 nan 8.190 nan 0.000 0.456 349 H N -0.213 118.883 119.070 0.043 0.000 2.387 349 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 349 H C 2.451 177.794 175.328 0.026 0.000 1.090 349 H CA 1.766 57.831 56.048 0.028 0.000 1.332 349 H CB 0.363 30.133 29.762 0.013 0.000 1.386 349 H HN 0.539 nan 8.280 nan 0.000 0.516 350 E N 0.483 120.671 120.200 -0.020 0.000 2.051 350 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 350 E C 2.374 178.934 176.600 -0.066 0.000 0.991 350 E CA 1.262 57.597 56.400 -0.109 0.000 0.799 350 E CB 0.045 29.714 29.700 -0.052 0.000 0.748 350 E HN 0.520 nan 8.360 nan 0.000 0.449 351 I N 1.315 121.882 120.570 -0.005 0.000 2.264 351 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 351 I C 1.930 178.029 176.117 -0.030 0.000 1.111 351 I CA 1.016 62.294 61.300 -0.037 0.000 1.382 351 I CB -0.267 37.726 38.000 -0.012 0.000 1.060 351 I HN 0.131 nan 8.210 nan 0.000 0.418 352 D N 0.602 121.034 120.400 0.052 0.000 2.117 352 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 352 D C 2.411 178.716 176.300 0.008 0.000 0.987 352 D CA 1.420 55.460 54.000 0.066 0.000 0.829 352 D CB -0.132 40.753 40.800 0.142 0.000 0.961 352 D HN 0.204 nan 8.370 nan 0.000 0.460 353 S N 0.430 116.101 115.700 -0.048 0.000 2.359 353 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 353 S C 2.241 176.814 174.600 -0.045 0.000 1.035 353 S CA 0.644 58.799 58.200 -0.075 0.000 1.018 353 S CB -0.199 62.897 63.200 -0.172 0.000 0.876 353 S HN 0.284 nan 8.310 nan 0.000 0.448 354 I N 1.317 121.854 120.570 -0.055 0.000 2.179 354 I HA -0.181 3.988 4.170 -0.000 0.000 0.242 354 I C 2.036 178.141 176.117 -0.019 0.000 1.088 354 I CA 1.211 62.487 61.300 -0.040 0.000 1.357 354 I CB -0.416 37.550 38.000 -0.058 0.000 1.051 354 I HN 0.224 nan 8.210 nan 0.000 0.409 355 L N 0.479 121.676 121.223 -0.043 0.000 2.217 355 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 355 L C 1.745 178.637 176.870 0.037 0.000 1.107 355 L CA 0.827 55.654 54.840 -0.021 0.000 0.783 355 L CB -0.979 40.997 42.059 -0.138 0.000 0.919 355 L HN 0.516 nan 8.230 nan 0.000 0.442 356 G N 1.566 110.381 108.800 0.024 0.000 2.296 356 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.282 356 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.282 356 G C 0.318 175.254 174.900 0.060 0.000 1.014 356 G CA 0.800 45.925 45.100 0.042 0.000 0.812 356 G HN 0.664 nan 8.290 nan 0.000 0.508 357 N N -0.750 117.983 118.700 0.054 0.000 2.305 357 N HA 0.085 4.825 4.740 -0.000 0.000 0.248 357 N C 0.216 175.762 175.510 0.059 0.000 1.290 357 N CA -0.031 53.063 53.050 0.074 0.000 0.873 357 N CB 0.260 38.810 38.487 0.104 0.000 1.261 357 N HN 0.488 nan 8.380 nan 0.000 0.504 358 K N 2.812 123.227 120.400 0.024 0.000 2.436 358 K HA 0.115 4.435 4.320 -0.000 0.000 0.282 358 K C -1.962 174.597 176.600 -0.069 0.000 1.044 358 K CA -0.915 55.371 56.287 -0.002 0.000 1.028 358 K CB 0.467 32.944 32.500 -0.039 0.000 0.919 358 K HN 0.133 nan 8.250 nan 0.000 0.474 359 P HA -0.025 nan 4.420 nan 0.000 0.275 359 P C -1.109 176.158 177.300 -0.054 0.000 1.227 359 P CA -0.062 63.052 63.100 0.023 0.000 0.781 359 P CB 0.370 32.106 31.700 0.061 0.000 0.906 360 Y N 0.531 120.850 120.300 0.031 0.000 2.402 360 Y HA 0.122 4.672 4.550 -0.000 0.000 0.333 360 Y C 1.832 177.741 175.900 0.015 0.000 1.076 360 Y CA 0.609 58.723 58.100 0.023 0.000 1.299 360 Y CB 0.588 39.061 38.460 0.021 0.000 1.197 360 Y HN 0.351 nan 8.280 nan 0.000 0.517 361 S N 0.000 115.763 115.700 0.106 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.240 58.200 0.067 0.000 1.107 361 S CB 0.000 63.216 63.200 0.027 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517