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 2q4m_1_A DATA FIRST_RESID 24 DATA SEQUENCE GGVVVDPKYC APYPIDXAIV RKXXXXXDGN FVITDVNGNL LFKVKEPVFG DATA SEQUENCE LHDKRVLLDG SGTPVVTLRE XXXXXXDRWQ VFRGGSTDQR DLLYTVKRXX DATA SEQUENCE XXXXXTKLDV FLGHNKDXKR CDFRVKGSWL ERSCVVYAGE SDAIVAQXHR DATA SEQUENCE KXXXXXXXXG KDNFSVTVYP NVDYAFIASL VVILDDVNR 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.627 3.960 -0.556 0.000 0.244 24 G C 0.000 174.964 174.900 0.107 0.000 0.946 24 G CA 0.000 45.117 45.100 0.029 0.000 0.502 25 G N 0.042 108.904 108.800 0.104 0.000 3.126 25 G HA2 0.389 4.016 3.960 -0.556 0.000 0.224 25 G HA3 0.389 4.016 3.960 -0.556 0.000 0.224 25 G C 0.313 175.255 174.900 0.069 0.000 1.142 25 G CA 0.654 45.838 45.100 0.140 0.000 0.759 25 G HN 0.823 nan 8.290 nan 0.000 0.550 26 V N 0.990 120.926 119.914 0.038 0.000 2.383 26 V HA 0.529 4.316 4.120 -0.556 0.000 0.275 26 V C 0.557 176.625 176.094 -0.044 0.000 1.036 26 V CA -0.151 62.152 62.300 0.005 0.000 0.889 26 V CB 1.514 33.347 31.823 0.017 0.000 0.985 26 V HN -0.035 nan 8.190 nan 0.000 0.459 27 V N 5.875 125.727 119.914 -0.103 0.000 3.102 27 V HA 0.087 3.874 4.120 -0.556 0.000 0.225 27 V C 1.554 177.651 176.094 0.006 0.000 1.301 27 V CA 1.315 63.511 62.300 -0.173 0.000 1.308 27 V CB 0.768 32.177 31.823 -0.691 0.000 1.129 27 V HN 0.632 nan 8.190 nan 0.000 0.502 28 V N -0.490 119.461 119.914 0.061 0.000 2.374 28 V HA 0.175 3.961 4.120 -0.556 0.000 0.241 28 V C 0.374 176.569 176.094 0.167 0.000 1.034 28 V CA 1.647 64.030 62.300 0.138 0.000 1.037 28 V CB 0.145 32.031 31.823 0.104 0.000 0.682 28 V HN 0.613 nan 8.190 nan 0.000 0.463 29 D N -1.481 119.046 120.400 0.213 0.000 2.836 29 D HA 0.177 4.484 4.640 -0.556 0.000 0.215 29 D C -2.451 173.871 176.300 0.037 0.000 1.255 29 D CA -1.130 52.943 54.000 0.121 0.000 0.822 29 D CB 2.371 43.228 40.800 0.095 0.000 1.656 29 D HN -0.029 nan 8.370 nan 0.000 0.511 30 P HA -0.136 nan 4.420 nan 0.000 0.225 30 P C 1.032 178.283 177.300 -0.082 0.000 1.148 30 P CA 0.812 63.896 63.100 -0.027 0.000 0.779 30 P CB 0.162 31.851 31.700 -0.019 0.000 0.780 31 K N -0.527 119.757 120.400 -0.194 0.000 2.288 31 K HA -0.125 3.862 4.320 -0.556 0.000 0.201 31 K C 0.656 177.048 176.600 -0.347 0.000 1.048 31 K CA 0.903 57.019 56.287 -0.286 0.000 0.956 31 K CB -0.717 31.544 32.500 -0.399 0.000 0.746 31 K HN 0.076 nan 8.250 nan 0.000 0.461 32 Y N 1.267 121.469 120.300 -0.163 0.000 2.775 32 Y HA 0.199 4.419 4.550 -0.549 0.000 0.349 32 Y C -0.323 175.397 175.900 -0.300 0.000 1.094 32 Y CA -0.966 56.820 58.100 -0.523 0.000 1.467 32 Y CB -0.153 37.922 38.460 -0.641 0.000 1.272 32 Y HN 0.066 nan 8.280 nan 0.000 0.515 33 C N 1.210 120.540 119.300 0.051 0.000 2.383 33 C HA 0.830 4.957 4.460 -0.556 0.000 0.330 33 C C 0.571 175.605 174.990 0.072 0.000 1.168 33 C CA -1.264 57.819 59.018 0.108 0.000 1.374 33 C CB -0.485 27.285 27.740 0.050 0.000 2.014 33 C HN 0.558 nan 8.230 nan 0.000 0.439 34 A N 5.329 128.178 122.820 0.049 0.000 2.295 34 A HA 0.837 4.824 4.320 -0.556 0.000 0.318 34 A C -1.485 175.893 177.584 -0.343 0.000 1.134 34 A CA -1.185 50.695 52.037 -0.261 0.000 0.827 34 A CB 0.729 19.421 19.000 -0.514 0.000 1.136 34 A HN 0.625 nan 8.150 nan 0.000 0.493 35 P HA 0.077 nan 4.420 nan 0.000 0.245 35 P C -0.798 176.424 177.300 -0.130 0.000 1.212 35 P CA 0.904 63.877 63.100 -0.211 0.000 0.774 35 P CB -0.298 31.355 31.700 -0.078 0.000 0.999 36 Y N -3.264 117.077 120.300 0.069 0.000 2.609 36 Y HA 0.787 5.003 4.550 -0.556 0.000 0.342 36 Y C -3.010 172.923 175.900 0.055 0.000 1.058 36 Y CA -4.172 53.963 58.100 0.058 0.000 1.055 36 Y CB -0.629 37.850 38.460 0.032 0.000 1.292 36 Y HN -0.373 nan 8.280 nan 0.000 0.476 37 P HA 0.273 nan 4.420 nan 0.000 0.268 37 P C -0.830 176.557 177.300 0.146 0.000 1.205 37 P CA 0.303 63.479 63.100 0.126 0.000 0.771 37 P CB 0.698 32.450 31.700 0.087 0.000 0.858 38 I N 2.767 123.356 120.570 0.032 0.000 2.418 38 I HA 0.245 4.082 4.170 -0.556 0.000 0.287 38 I C 0.036 176.125 176.117 -0.047 0.000 1.008 38 I CA -0.594 60.701 61.300 -0.008 0.000 1.104 38 I CB 1.727 39.650 38.000 -0.129 0.000 1.264 38 I HN 0.241 nan 8.210 nan 0.000 0.438 42 I N 1.451 121.854 120.570 -0.280 0.000 2.441 42 I HA 0.604 4.441 4.170 -0.556 0.000 0.295 42 I C -0.773 175.251 176.117 -0.156 0.000 0.994 42 I CA -1.027 60.182 61.300 -0.151 0.000 1.144 42 I CB 1.958 39.804 38.000 -0.258 0.000 1.314 42 I HN 0.401 nan 8.210 nan 0.000 0.445 43 V N 6.583 126.483 119.914 -0.023 0.000 2.638 43 V HA 0.482 4.268 4.120 -0.556 0.000 0.306 43 V C -0.457 175.669 176.094 0.054 0.000 1.052 43 V CA -0.726 61.564 62.300 -0.017 0.000 0.885 43 V CB 2.205 34.029 31.823 0.000 0.000 0.999 43 V HN 0.672 nan 8.190 nan 0.000 0.424 44 R N 3.326 123.836 120.500 0.017 0.000 2.437 44 R HA 0.607 4.614 4.340 -0.556 0.000 0.310 44 R C -0.529 175.803 176.300 0.054 0.000 0.955 44 R CA -0.757 55.383 56.100 0.067 0.000 0.851 44 R CB 2.311 32.624 30.300 0.023 0.000 1.161 44 R HN 0.613 nan 8.270 nan 0.000 0.446 52 G N 1.846 110.701 108.800 0.093 0.000 4.373 52 G HA2 0.287 3.913 3.960 -0.556 0.000 0.337 52 G HA3 0.287 3.913 3.960 -0.556 0.000 0.337 52 G C -0.500 174.425 174.900 0.042 0.000 1.442 52 G CA -0.694 44.510 45.100 0.174 0.000 1.150 52 G HN 0.200 nan 8.290 nan 0.000 0.517 53 N N 1.760 120.504 118.700 0.074 0.000 2.558 53 N HA 0.532 4.939 4.740 -0.556 0.000 0.242 53 N C -0.804 174.762 175.510 0.093 0.000 0.979 53 N CA -0.261 52.772 53.050 -0.028 0.000 0.931 53 N CB 1.395 39.895 38.487 0.022 0.000 1.122 53 N HN 0.472 nan 8.380 nan 0.000 0.508 54 F N -0.954 119.028 119.950 0.054 0.000 2.824 54 F HA 0.807 4.986 4.527 -0.580 0.000 0.330 54 F C -0.822 175.016 175.800 0.062 0.000 1.175 54 F CA -1.118 56.914 58.000 0.053 0.000 0.974 54 F CB 0.797 39.832 39.000 0.058 0.000 1.430 54 F HN -0.096 nan 8.300 nan 0.000 0.507 55 V N 1.973 122.117 119.914 0.384 0.000 2.823 55 V HA 0.590 4.376 4.120 -0.556 0.000 0.312 55 V C -0.429 175.848 176.094 0.305 0.000 1.072 55 V CA -0.912 61.532 62.300 0.240 0.000 0.937 55 V CB 2.046 33.948 31.823 0.131 0.000 1.013 55 V HN 0.828 nan 8.190 nan 0.000 0.430 56 I N 1.273 121.992 120.570 0.248 0.000 2.465 56 I HA 0.898 4.734 4.170 -0.556 0.000 0.291 56 I C -0.183 175.991 176.117 0.095 0.000 1.014 56 I CA -0.217 61.213 61.300 0.217 0.000 1.093 56 I CB 1.917 40.111 38.000 0.324 0.000 1.267 56 I HN 0.761 nan 8.210 nan 0.000 0.431 57 T N 0.893 115.466 114.554 0.031 0.000 2.716 57 T HA 0.484 4.501 4.350 -0.556 0.000 0.286 57 T C -0.556 174.113 174.700 -0.050 0.000 1.052 57 T CA -0.678 61.401 62.100 -0.035 0.000 1.024 57 T CB 1.807 70.657 68.868 -0.030 0.000 1.349 57 T HN 0.753 nan 8.240 nan 0.000 0.525 58 D N 0.075 120.429 120.400 -0.077 0.000 2.398 58 D HA 0.236 4.543 4.640 -0.556 0.000 0.247 58 D C 1.808 178.071 176.300 -0.063 0.000 1.227 58 D CA -0.193 53.761 54.000 -0.076 0.000 0.980 58 D CB 0.240 40.985 40.800 -0.091 0.000 1.106 58 D HN 0.666 nan 8.370 nan 0.000 0.493 59 V N -1.998 117.878 119.914 -0.062 0.000 3.078 59 V HA -0.125 3.661 4.120 -0.556 0.000 0.265 59 V C 1.299 177.356 176.094 -0.062 0.000 1.122 59 V CA 1.431 63.693 62.300 -0.064 0.000 1.141 59 V CB -1.398 30.388 31.823 -0.063 0.000 0.735 59 V HN 0.491 nan 8.190 nan 0.000 0.498 60 N N 0.628 119.293 118.700 -0.059 0.000 2.333 60 N HA 0.317 4.724 4.740 -0.556 0.000 0.178 60 N C 1.445 176.926 175.510 -0.049 0.000 1.018 60 N CA 1.057 54.074 53.050 -0.054 0.000 0.882 60 N CB 0.327 38.781 38.487 -0.055 0.000 0.984 60 N HN 0.682 nan 8.380 nan 0.000 0.434 61 G N -0.386 108.385 108.800 -0.049 0.000 2.425 61 G HA2 -0.168 3.458 3.960 -0.556 0.000 0.177 61 G HA3 -0.168 3.458 3.960 -0.556 0.000 0.177 61 G C -0.693 174.184 174.900 -0.038 0.000 0.999 61 G CA -0.702 44.373 45.100 -0.041 0.000 0.723 61 G HN 0.097 nan 8.290 nan 0.000 0.491 62 N N 1.063 119.735 118.700 -0.046 0.000 2.468 62 N HA 0.271 4.678 4.740 -0.556 0.000 0.265 62 N C 0.325 175.800 175.510 -0.058 0.000 1.199 62 N CA -0.100 52.922 53.050 -0.047 0.000 0.928 62 N CB 1.658 40.114 38.487 -0.052 0.000 1.059 62 N HN 0.475 nan 8.380 nan 0.000 0.467 63 L N 3.212 124.407 121.223 -0.047 0.000 2.477 63 L HA 0.026 4.032 4.340 -0.556 0.000 0.272 63 L C 0.985 177.778 176.870 -0.128 0.000 1.157 63 L CA -0.039 54.767 54.840 -0.056 0.000 0.889 63 L CB 0.335 42.380 42.059 -0.023 0.000 1.158 63 L HN 0.543 nan 8.230 nan 0.000 0.473 64 L N 5.166 126.262 121.223 -0.210 0.000 2.200 64 L HA 0.223 4.230 4.340 -0.556 0.000 0.200 64 L C -0.287 176.031 176.870 -0.920 0.000 1.072 64 L CA 0.481 55.009 54.840 -0.520 0.000 0.787 64 L CB 0.068 41.821 42.059 -0.511 0.000 0.957 64 L HN 0.456 nan 8.230 nan 0.000 0.459 65 F N -1.273 118.726 119.950 0.082 0.000 2.645 65 F HA 0.420 4.617 4.527 -0.550 0.000 0.310 65 F C -0.236 175.580 175.800 0.027 0.000 1.102 65 F CA -1.189 56.840 58.000 0.049 0.000 0.952 65 F CB 1.533 40.545 39.000 0.021 0.000 1.326 65 F HN -0.335 nan 8.300 nan 0.000 0.456 66 K N 1.408 121.928 120.400 0.201 0.000 2.206 66 K HA 0.772 4.759 4.320 -0.556 0.000 0.264 66 K C -1.772 174.836 176.600 0.014 0.000 0.967 66 K CA -0.482 55.855 56.287 0.083 0.000 0.844 66 K CB 1.508 34.043 32.500 0.060 0.000 1.099 66 K HN 0.508 nan 8.250 nan 0.000 0.441 67 V N 5.278 125.112 119.914 -0.133 0.000 2.398 67 V HA 0.429 4.216 4.120 -0.556 0.000 0.286 67 V C -0.561 175.368 176.094 -0.275 0.000 1.026 67 V CA -0.523 61.604 62.300 -0.290 0.000 0.868 67 V CB 1.135 32.540 31.823 -0.697 0.000 0.982 67 V HN 0.907 nan 8.190 nan 0.000 0.443 68 K N 2.898 123.199 120.400 -0.166 0.000 2.533 68 K HA 0.669 4.656 4.320 -0.556 0.000 0.272 68 K C -1.056 175.508 176.600 -0.060 0.000 0.985 68 K CA -0.997 55.229 56.287 -0.101 0.000 0.876 68 K CB 2.385 34.860 32.500 -0.042 0.000 1.452 68 K HN 0.446 nan 8.250 nan 0.000 0.439 69 E N 1.754 121.940 120.200 -0.024 0.000 2.229 69 E HA 0.107 4.124 4.350 -0.556 0.000 0.283 69 E C -1.753 174.847 176.600 -0.000 0.000 1.030 69 E CA -2.206 54.193 56.400 -0.002 0.000 0.836 69 E CB 1.266 30.975 29.700 0.014 0.000 1.068 69 E HN 0.440 nan 8.360 nan 0.000 0.401 70 P HA -0.025 nan 4.420 nan 0.000 0.229 70 P C 0.081 177.391 177.300 0.015 0.000 1.160 70 P CA 0.545 63.647 63.100 0.004 0.000 0.777 70 P CB 0.541 32.238 31.700 -0.006 0.000 0.814 71 V N 0.611 120.529 119.914 0.007 0.000 2.668 71 V HA 0.250 4.036 4.120 -0.556 0.000 0.304 71 V C -0.368 175.744 176.094 0.030 0.000 1.071 71 V CA -1.092 61.227 62.300 0.031 0.000 0.894 71 V CB 1.887 33.715 31.823 0.009 0.000 1.008 71 V HN -0.086 nan 8.190 nan 0.000 0.425 72 F N 4.025 123.947 119.950 -0.048 0.000 2.629 72 F HA 0.428 4.626 4.527 -0.549 0.000 0.377 72 F C 1.369 177.110 175.800 -0.100 0.000 1.101 72 F CA 2.115 60.080 58.000 -0.057 0.000 1.301 72 F CB 0.785 39.766 39.000 -0.032 0.000 1.062 72 F HN 0.918 nan 8.300 nan 0.000 0.583 73 G N 5.240 113.751 108.800 -0.482 0.000 2.143 73 G HA2 -0.261 3.365 3.960 -0.556 0.000 0.248 73 G HA3 -0.261 3.365 3.960 -0.556 0.000 0.248 73 G C -0.529 174.171 174.900 -0.333 0.000 0.991 73 G CA 0.157 45.063 45.100 -0.324 0.000 0.689 73 G HN 0.717 nan 8.290 nan 0.000 0.522 74 L N 0.121 121.100 121.223 -0.407 0.000 2.529 74 L HA 0.394 4.401 4.340 -0.556 0.000 0.258 74 L C 0.697 177.433 176.870 -0.223 0.000 1.032 74 L CA -1.072 53.608 54.840 -0.267 0.000 0.899 74 L CB 1.118 43.109 42.059 -0.113 0.000 1.174 74 L HN 0.107 nan 8.230 nan 0.000 0.458 75 H N 0.883 119.928 119.070 -0.042 0.000 2.547 75 H HA 0.007 4.230 4.556 -0.556 0.000 0.266 75 H C 0.890 176.221 175.328 0.005 0.000 0.988 75 H CA 0.559 56.592 56.048 -0.025 0.000 1.147 75 H CB 0.278 30.025 29.762 -0.024 0.000 1.365 75 H HN 0.652 nan 8.280 nan 0.000 0.589 76 D N 0.149 120.603 120.400 0.091 0.000 2.339 76 D HA 0.006 4.313 4.640 -0.556 0.000 0.217 76 D C 0.318 176.665 176.300 0.079 0.000 1.050 76 D CA 0.069 54.114 54.000 0.074 0.000 0.856 76 D CB 0.643 41.459 40.800 0.025 0.000 0.922 76 D HN 0.126 nan 8.370 nan 0.000 0.518 77 K N 0.250 120.687 120.400 0.062 0.000 2.324 77 K HA 0.549 4.536 4.320 -0.556 0.000 0.253 77 K C -0.910 175.718 176.600 0.047 0.000 0.932 77 K CA -0.801 55.519 56.287 0.056 0.000 0.799 77 K CB 2.729 35.239 32.500 0.017 0.000 1.154 77 K HN -0.161 nan 8.250 nan 0.000 0.425 78 R N 1.277 121.804 120.500 0.045 0.000 2.795 78 R HA 0.555 4.562 4.340 -0.556 0.000 0.275 78 R C -1.889 174.402 176.300 -0.015 0.000 0.981 78 R CA -0.729 55.371 56.100 0.000 0.000 0.917 78 R CB 2.036 32.323 30.300 -0.022 0.000 1.202 78 R HN 0.364 nan 8.270 nan 0.000 0.469 79 V N 4.693 124.582 119.914 -0.041 0.000 2.656 79 V HA 0.571 4.358 4.120 -0.556 0.000 0.307 79 V C -1.455 174.598 176.094 -0.069 0.000 1.051 79 V CA -0.934 61.342 62.300 -0.041 0.000 0.893 79 V CB 1.871 33.683 31.823 -0.018 0.000 0.999 79 V HN 0.662 nan 8.190 nan 0.000 0.426 80 L N 6.994 128.162 121.223 -0.091 0.000 2.275 80 L HA 0.582 4.589 4.340 -0.556 0.000 0.288 80 L C -0.324 176.539 176.870 -0.012 0.000 1.046 80 L CA 0.347 55.122 54.840 -0.109 0.000 0.805 80 L CB 1.342 43.208 42.059 -0.320 0.000 1.193 80 L HN 0.511 nan 8.230 nan 0.000 0.426 81 L N 2.424 123.705 121.223 0.096 0.000 2.346 81 L HA 0.538 4.545 4.340 -0.556 0.000 0.274 81 L C -0.294 176.736 176.870 0.267 0.000 1.007 81 L CA -1.188 53.737 54.840 0.141 0.000 0.818 81 L CB 1.783 43.895 42.059 0.089 0.000 1.284 81 L HN 0.568 nan 8.230 nan 0.000 0.424 82 D N 1.065 121.620 120.400 0.259 0.000 2.414 82 D HA 0.089 4.395 4.640 -0.556 0.000 0.259 82 D C 1.257 177.632 176.300 0.125 0.000 1.269 82 D CA -0.253 53.892 54.000 0.243 0.000 1.028 82 D CB 0.560 41.508 40.800 0.247 0.000 1.093 82 D HN 0.575 nan 8.370 nan 0.000 0.545 83 G N -1.775 107.070 108.800 0.075 0.000 2.679 83 G HA2 -0.111 3.516 3.960 -0.556 0.000 0.212 83 G HA3 -0.111 3.516 3.960 -0.556 0.000 0.212 83 G C 1.092 176.022 174.900 0.050 0.000 1.137 83 G CA 0.779 45.907 45.100 0.047 0.000 0.787 83 G HN 0.521 nan 8.290 nan 0.000 0.534 84 S N -1.294 114.444 115.700 0.063 0.000 2.556 84 S HA 0.388 4.525 4.470 -0.556 0.000 0.216 84 S C 1.726 176.359 174.600 0.054 0.000 0.970 84 S CA 0.874 59.106 58.200 0.054 0.000 0.912 84 S CB 0.192 63.426 63.200 0.057 0.000 0.790 84 S HN 1.350 nan 8.310 nan 0.000 0.504 85 G N 0.766 109.604 108.800 0.064 0.000 2.141 85 G HA2 -0.215 3.411 3.960 -0.556 0.000 0.242 85 G HA3 -0.215 3.411 3.960 -0.556 0.000 0.242 85 G C 0.049 174.987 174.900 0.063 0.000 0.982 85 G CA 0.137 45.272 45.100 0.059 0.000 0.662 85 G HN 0.598 nan 8.290 nan 0.000 0.527 86 T N 2.473 117.075 114.554 0.080 0.000 2.817 86 T HA 0.500 4.516 4.350 -0.556 0.000 0.293 86 T C -2.265 172.490 174.700 0.091 0.000 0.964 86 T CA -0.789 61.359 62.100 0.080 0.000 1.085 86 T CB 1.861 70.783 68.868 0.091 0.000 0.921 86 T HN 0.040 nan 8.240 nan 0.000 0.502 87 P HA 0.150 nan 4.420 nan 0.000 0.271 87 P C 0.351 177.688 177.300 0.061 0.000 1.220 87 P CA -0.121 63.010 63.100 0.051 0.000 0.768 87 P CB 0.740 32.458 31.700 0.030 0.000 0.848 88 V N 3.961 123.893 119.914 0.031 0.000 2.521 88 V HA 0.031 3.818 4.120 -0.556 0.000 0.239 88 V C 0.971 177.037 176.094 -0.046 0.000 1.053 88 V CA 1.136 63.438 62.300 0.004 0.000 1.073 88 V CB 0.039 31.781 31.823 -0.135 0.000 0.746 88 V HN 0.445 nan 8.190 nan 0.000 0.476 89 V N -3.437 116.418 119.914 -0.099 0.000 3.159 89 V HA 0.730 4.517 4.120 -0.556 0.000 0.308 89 V C -0.845 175.230 176.094 -0.031 0.000 1.190 89 V CA -0.384 61.877 62.300 -0.065 0.000 1.037 89 V CB 1.770 33.522 31.823 -0.118 0.000 1.060 89 V HN 0.105 nan 8.190 nan 0.000 0.437 90 T N 3.331 117.910 114.554 0.041 0.000 2.824 90 T HA 0.766 4.782 4.350 -0.556 0.000 0.282 90 T C -0.933 173.862 174.700 0.159 0.000 0.993 90 T CA -0.227 61.923 62.100 0.082 0.000 0.967 90 T CB 1.247 70.166 68.868 0.085 0.000 0.960 90 T HN 0.598 nan 8.240 nan 0.000 0.441 91 L N 3.205 124.494 121.223 0.110 0.000 2.307 91 L HA 0.640 4.647 4.340 -0.556 0.000 0.284 91 L C 0.258 177.258 176.870 0.217 0.000 1.023 91 L CA -0.348 54.580 54.840 0.146 0.000 0.810 91 L CB 1.344 43.457 42.059 0.089 0.000 1.231 91 L HN 0.430 nan 8.230 nan 0.000 0.423 92 R N 2.382 123.057 120.500 0.292 0.000 2.532 92 R HA 0.469 4.476 4.340 -0.556 0.000 0.297 92 R C -0.670 175.733 176.300 0.170 0.000 0.984 92 R CA -0.489 55.748 56.100 0.228 0.000 0.884 92 R CB 1.496 31.945 30.300 0.250 0.000 1.182 92 R HN 0.694 nan 8.270 nan 0.000 0.442 101 R N -0.012 120.047 120.500 -0.734 0.000 2.584 101 R HA 0.531 4.538 4.340 -0.556 0.000 0.276 101 R C -1.788 174.219 176.300 -0.487 0.000 1.046 101 R CA -0.509 55.392 56.100 -0.331 0.000 0.906 101 R CB 1.857 32.058 30.300 -0.164 0.000 1.215 101 R HN -0.022 nan 8.270 nan 0.000 0.449 102 W N 3.162 124.475 121.300 0.022 0.000 2.915 102 W HA 0.389 4.966 4.660 -0.138 0.000 0.337 102 W C -0.601 175.903 176.519 -0.024 0.000 1.102 102 W CA -0.779 56.571 57.345 0.009 0.000 1.224 102 W CB 2.410 31.872 29.460 0.003 0.000 1.416 102 W HN 0.398 nan 8.180 nan 0.000 0.503 103 Q N 1.348 121.235 119.800 0.146 0.000 2.342 103 Q HA 0.573 4.579 4.340 -0.556 0.000 0.267 103 Q C -0.901 174.918 176.000 -0.302 0.000 1.038 103 Q CA -0.866 54.846 55.803 -0.151 0.000 0.832 103 Q CB 3.300 31.882 28.738 -0.259 0.000 1.323 103 Q HN 0.140 nan 8.270 nan 0.000 0.448 104 V N 3.085 122.614 119.914 -0.642 0.000 2.487 104 V HA 0.512 4.299 4.120 -0.556 0.000 0.298 104 V C -0.957 174.649 176.094 -0.813 0.000 1.028 104 V CA -0.542 61.397 62.300 -0.603 0.000 0.860 104 V CB 0.905 32.204 31.823 -0.873 0.000 0.991 104 V HN 0.576 nan 8.190 nan 0.000 0.427 105 F N 2.340 122.168 119.950 -0.203 0.000 2.556 105 F HA 0.630 4.822 4.527 -0.559 0.000 0.327 105 F C 0.805 176.542 175.800 -0.105 0.000 1.059 105 F CA -1.053 56.867 58.000 -0.133 0.000 0.953 105 F CB 1.352 40.306 39.000 -0.077 0.000 1.227 105 F HN 0.277 nan 8.300 nan 0.000 0.478 106 R N 1.072 121.649 120.500 0.128 0.000 2.537 106 R HA 0.361 4.367 4.340 -0.556 0.000 0.280 106 R C 0.929 177.278 176.300 0.082 0.000 1.058 106 R CA 0.695 56.843 56.100 0.081 0.000 1.057 106 R CB -0.093 30.256 30.300 0.080 0.000 0.973 106 R HN 0.932 nan 8.270 nan 0.000 0.438 107 G N 2.339 111.174 108.800 0.058 0.000 2.651 107 G HA2 -0.362 3.265 3.960 -0.556 0.000 0.315 107 G HA3 -0.362 3.265 3.960 -0.556 0.000 0.315 107 G C 0.379 175.300 174.900 0.036 0.000 1.258 107 G CA 0.075 45.205 45.100 0.049 0.000 1.002 107 G HN 0.813 nan 8.290 nan 0.000 0.551 108 G N -0.065 108.749 108.800 0.024 0.000 4.403 108 G HA2 0.606 4.232 3.960 -0.556 0.000 0.297 108 G HA3 0.606 4.232 3.960 -0.556 0.000 0.297 108 G C -0.146 174.739 174.900 -0.025 0.000 1.325 108 G CA 1.492 46.594 45.100 0.002 0.000 1.378 108 G HN 1.348 nan 8.290 nan 0.000 0.595 109 S N -0.291 115.388 115.700 -0.035 0.000 2.595 109 S HA 0.694 4.831 4.470 -0.556 0.000 0.281 109 S C 0.594 174.993 174.600 -0.334 0.000 1.117 109 S CA 0.025 58.157 58.200 -0.114 0.000 0.873 109 S CB 1.814 64.989 63.200 -0.042 0.000 1.108 109 S HN 0.439 nan 8.310 nan 0.000 0.477 110 T N -0.382 113.846 114.554 -0.544 0.000 3.339 110 T HA 0.379 4.396 4.350 -0.556 0.000 0.292 110 T C -0.648 173.471 174.700 -0.968 0.000 1.012 110 T CA -0.414 60.937 62.100 -1.247 0.000 0.937 110 T CB -0.397 68.013 68.868 -0.762 0.000 1.164 110 T HN 0.441 nan 8.240 nan 0.000 0.509 111 D N 2.014 122.161 120.400 -0.422 0.000 2.256 111 D HA 0.264 4.570 4.640 -0.556 0.000 0.250 111 D C 1.324 177.718 176.300 0.157 0.000 1.093 111 D CA -0.410 53.528 54.000 -0.103 0.000 0.882 111 D CB 1.172 41.948 40.800 -0.039 0.000 1.185 111 D HN -0.080 nan 8.370 nan 0.000 0.437 112 Q N 1.867 121.769 119.800 0.170 0.000 2.248 112 Q HA -0.206 3.801 4.340 -0.556 0.000 0.208 112 Q C 1.746 177.841 176.000 0.157 0.000 0.984 112 Q CA 1.066 57.002 55.803 0.222 0.000 0.875 112 Q CB -0.127 28.686 28.738 0.124 0.000 0.910 112 Q HN 0.568 nan 8.270 nan 0.000 0.433 113 R N 0.131 120.697 120.500 0.111 0.000 2.316 113 R HA -0.057 3.950 4.340 -0.556 0.000 0.202 113 R C 0.122 176.483 176.300 0.102 0.000 1.029 113 R CA 1.167 57.318 56.100 0.084 0.000 1.018 113 R CB 0.197 30.530 30.300 0.056 0.000 0.888 113 R HN -0.040 nan 8.270 nan 0.000 0.471 114 D N 0.718 121.217 120.400 0.165 0.000 2.440 114 D HA 0.076 4.382 4.640 -0.556 0.000 0.216 114 D C -0.430 175.982 176.300 0.187 0.000 1.150 114 D CA -0.341 53.765 54.000 0.178 0.000 0.832 114 D CB 0.367 41.280 40.800 0.189 0.000 0.992 114 D HN 0.096 nan 8.370 nan 0.000 0.502 115 L N 1.267 122.558 121.223 0.113 0.000 2.462 115 L HA 0.085 4.092 4.340 -0.556 0.000 0.272 115 L C 0.897 177.677 176.870 -0.150 0.000 1.166 115 L CA 0.320 55.048 54.840 -0.187 0.000 0.880 115 L CB 0.503 42.472 42.059 -0.150 0.000 1.142 115 L HN -0.072 nan 8.230 nan 0.000 0.473 116 L N 5.488 126.543 121.223 -0.280 0.000 2.269 116 L HA 0.203 4.210 4.340 -0.556 0.000 0.200 116 L C -0.531 176.349 176.870 0.017 0.000 1.069 116 L CA 0.056 54.822 54.840 -0.122 0.000 0.804 116 L CB -0.064 41.895 42.059 -0.166 0.000 0.987 116 L HN 0.738 nan 8.230 nan 0.000 0.468 117 Y N -4.064 116.178 120.300 -0.096 0.000 2.677 117 Y HA 0.563 4.769 4.550 -0.572 0.000 0.334 117 Y C -0.884 175.005 175.900 -0.017 0.000 1.196 117 Y CA -1.411 56.677 58.100 -0.020 0.000 1.059 117 Y CB 0.729 39.217 38.460 0.047 0.000 1.315 117 Y HN -0.381 nan 8.280 nan 0.000 0.455 118 T N 1.667 116.382 114.554 0.267 0.000 2.885 118 T HA 0.692 4.709 4.350 -0.556 0.000 0.285 118 T C -1.255 173.666 174.700 0.368 0.000 1.019 118 T CA -0.755 61.478 62.100 0.222 0.000 1.010 118 T CB 1.865 70.829 68.868 0.159 0.000 1.022 118 T HN 0.583 nan 8.240 nan 0.000 0.466 119 V N 3.315 123.445 119.914 0.359 0.000 2.487 119 V HA 0.486 4.273 4.120 -0.556 0.000 0.298 119 V C -0.365 175.993 176.094 0.441 0.000 1.028 119 V CA -0.900 61.624 62.300 0.372 0.000 0.860 119 V CB 1.744 33.737 31.823 0.284 0.000 0.991 119 V HN 0.726 nan 8.190 nan 0.000 0.427 120 K N 3.742 124.366 120.400 0.373 0.000 2.292 120 K HA 0.605 4.591 4.320 -0.556 0.000 0.257 120 K C -0.179 176.602 176.600 0.302 0.000 0.940 120 K CA -0.824 55.655 56.287 0.321 0.000 0.811 120 K CB 2.743 35.409 32.500 0.277 0.000 1.120 120 K HN 0.555 nan 8.250 nan 0.000 0.428 130 K N 1.218 121.649 120.400 0.052 0.000 2.025 130 K HA 0.497 4.483 4.320 -0.556 0.000 0.211 130 K C -0.020 176.613 176.600 0.055 0.000 1.029 130 K CA 0.441 56.758 56.287 0.049 0.000 0.948 130 K CB 0.074 32.599 32.500 0.042 0.000 0.768 130 K HN 0.397 nan 8.250 nan 0.000 0.446 131 L N 1.496 122.745 121.223 0.043 0.000 2.342 131 L HA 0.399 4.406 4.340 -0.556 0.000 0.271 131 L C -1.103 175.800 176.870 0.054 0.000 1.008 131 L CA -1.150 53.720 54.840 0.051 0.000 0.818 131 L CB 1.912 43.960 42.059 -0.018 0.000 1.296 131 L HN 0.212 nan 8.230 nan 0.000 0.427 132 D N 1.189 121.636 120.400 0.079 0.000 2.350 132 D HA 0.531 4.837 4.640 -0.556 0.000 0.245 132 D C -0.974 175.290 176.300 -0.060 0.000 1.036 132 D CA -0.194 53.793 54.000 -0.021 0.000 0.848 132 D CB 3.056 43.853 40.800 -0.005 0.000 1.307 132 D HN 0.026 nan 8.370 nan 0.000 0.469 133 V N 2.843 122.629 119.914 -0.215 0.000 2.409 133 V HA 0.431 4.218 4.120 -0.556 0.000 0.291 133 V C -0.712 175.178 176.094 -0.339 0.000 1.020 133 V CA -0.715 61.542 62.300 -0.071 0.000 0.848 133 V CB 0.807 32.743 31.823 0.188 0.000 0.990 133 V HN 0.334 nan 8.190 nan 0.000 0.430 134 F N 4.507 124.547 119.950 0.151 0.000 2.426 134 F HA 0.568 4.757 4.527 -0.564 0.000 0.348 134 F C 0.346 176.177 175.800 0.053 0.000 1.124 134 F CA -0.655 57.382 58.000 0.063 0.000 1.008 134 F CB 1.271 40.282 39.000 0.019 0.000 1.139 134 F HN 0.224 nan 8.300 nan 0.000 0.452 135 L N 2.278 123.561 121.223 0.099 0.000 2.479 135 L HA 0.155 4.162 4.340 -0.556 0.000 0.270 135 L C 1.815 178.643 176.870 -0.071 0.000 1.236 135 L CA 0.266 55.127 54.840 0.035 0.000 0.823 135 L CB 0.395 42.431 42.059 -0.038 0.000 1.098 135 L HN 0.934 nan 8.230 nan 0.000 0.500 136 G N -0.060 108.742 108.800 0.003 0.000 2.505 136 G HA2 -0.296 3.331 3.960 -0.556 0.000 0.220 136 G HA3 -0.296 3.331 3.960 -0.556 0.000 0.220 136 G C 1.356 176.237 174.900 -0.032 0.000 1.145 136 G CA 1.109 46.204 45.100 -0.008 0.000 0.761 136 G HN 0.966 nan 8.290 nan 0.000 0.571 137 H N -0.269 118.839 119.070 0.062 0.000 2.524 137 H HA 0.028 4.252 4.556 -0.553 0.000 0.282 137 H C 0.787 176.147 175.328 0.053 0.000 1.016 137 H CA 0.781 56.857 56.048 0.047 0.000 1.270 137 H CB -0.261 29.524 29.762 0.038 0.000 1.394 137 H HN 0.271 nan 8.280 nan 0.000 0.568 138 N N 2.749 121.148 118.700 -0.501 0.000 2.498 138 N HA -0.062 4.344 4.740 -0.556 0.000 0.277 138 N C 0.263 175.736 175.510 -0.061 0.000 1.208 138 N CA -0.136 52.801 53.050 -0.189 0.000 1.029 138 N CB 0.144 38.557 38.487 -0.124 0.000 1.403 138 N HN 0.597 nan 8.380 nan 0.000 0.500 139 K N 0.515 120.904 120.400 -0.018 0.000 2.627 139 K HA 0.182 4.168 4.320 -0.556 0.000 0.212 139 K C -0.705 175.854 176.600 -0.067 0.000 1.041 139 K CA -0.260 56.002 56.287 -0.041 0.000 1.205 139 K CB 0.208 32.702 32.500 -0.009 0.000 0.936 139 K HN 0.212 nan 8.250 nan 0.000 0.489 143 R N 1.447 122.086 120.500 0.231 0.000 2.338 143 R HA 0.357 4.364 4.340 -0.556 0.000 0.317 143 R C 0.345 176.716 176.300 0.119 0.000 0.968 143 R CA -0.414 55.773 56.100 0.144 0.000 0.849 143 R CB 0.695 31.032 30.300 0.063 0.000 1.128 143 R HN 0.564 nan 8.270 nan 0.000 0.448 144 C N 2.292 121.534 119.300 -0.097 0.000 2.652 144 C HA 0.313 4.440 4.460 -0.556 0.000 0.412 144 C C 0.819 175.613 174.990 -0.328 0.000 1.294 144 C CA -0.479 58.247 59.018 -0.486 0.000 2.127 144 C CB 0.527 28.022 27.740 -0.409 0.000 2.691 144 C HN 0.860 nan 8.230 nan 0.000 0.615 145 D N 0.186 120.363 120.400 -0.372 0.000 2.271 145 D HA 0.268 4.575 4.640 -0.556 0.000 0.206 145 D C -0.134 175.635 176.300 -0.885 0.000 0.967 145 D CA 1.137 54.851 54.000 -0.477 0.000 0.867 145 D CB 0.079 40.713 40.800 -0.277 0.000 0.960 145 D HN 0.648 nan 8.370 nan 0.000 0.509 146 F N -0.949 118.924 119.950 -0.128 0.000 2.713 146 F HA 0.450 4.645 4.527 -0.554 0.000 0.311 146 F C -0.680 175.086 175.800 -0.056 0.000 1.141 146 F CA -1.422 56.568 58.000 -0.016 0.000 0.939 146 F CB 1.527 40.596 39.000 0.115 0.000 1.325 146 F HN -0.404 nan 8.300 nan 0.000 0.453 147 R N -0.002 120.641 120.500 0.238 0.000 2.707 147 R HA 0.916 4.923 4.340 -0.556 0.000 0.272 147 R C -2.512 173.904 176.300 0.193 0.000 1.011 147 R CA -1.010 55.173 56.100 0.138 0.000 0.893 147 R CB 2.007 32.356 30.300 0.080 0.000 1.233 147 R HN 0.395 nan 8.270 nan 0.000 0.464 148 V N 1.718 121.699 119.914 0.111 0.000 2.495 148 V HA 0.525 4.312 4.120 -0.556 0.000 0.298 148 V C -0.312 175.854 176.094 0.119 0.000 1.031 148 V CA -0.737 61.615 62.300 0.087 0.000 0.871 148 V CB 1.657 33.464 31.823 -0.026 0.000 0.988 148 V HN 0.726 nan 8.190 nan 0.000 0.432 149 K N 1.872 122.380 120.400 0.180 0.000 2.372 149 K HA 0.888 4.875 4.320 -0.556 0.000 0.251 149 K C 0.158 176.824 176.600 0.110 0.000 1.055 149 K CA -0.252 56.128 56.287 0.155 0.000 0.879 149 K CB 2.248 34.882 32.500 0.223 0.000 1.384 149 K HN 1.143 nan 8.250 nan 0.000 0.465 150 G N 0.458 109.308 108.800 0.084 0.000 2.685 150 G HA2 -0.174 3.452 3.960 -0.556 0.000 0.387 150 G HA3 -0.174 3.452 3.960 -0.556 0.000 0.387 150 G C -1.087 173.839 174.900 0.044 0.000 1.324 150 G CA -0.345 44.786 45.100 0.053 0.000 0.878 150 G HN 0.492 nan 8.290 nan 0.000 0.527 151 S N -0.683 115.035 115.700 0.028 0.000 2.473 151 S HA 0.520 4.656 4.470 -0.556 0.000 0.307 151 S C 0.872 175.507 174.600 0.057 0.000 1.094 151 S CA 0.469 58.699 58.200 0.050 0.000 1.070 151 S CB 0.907 64.127 63.200 0.033 0.000 1.019 151 S HN 1.135 nan 8.310 nan 0.000 0.480 152 W N 5.365 126.601 121.300 -0.106 0.000 2.379 152 W HA -0.092 4.326 4.660 -0.403 0.000 0.307 152 W C 0.792 177.244 176.519 -0.111 0.000 1.200 152 W CA 1.034 58.288 57.345 -0.152 0.000 1.297 152 W CB -0.217 29.160 29.460 -0.138 0.000 1.140 152 W HN 0.744 nan 8.180 nan 0.000 0.507 153 L N 0.562 121.821 121.223 0.060 0.000 2.217 153 L HA -0.138 3.869 4.340 -0.556 0.000 0.211 153 L C 2.065 178.877 176.870 -0.097 0.000 1.107 153 L CA 1.171 55.982 54.840 -0.049 0.000 0.783 153 L CB -0.698 41.391 42.059 0.051 0.000 0.919 153 L HN -0.057 nan 8.230 nan 0.000 0.442 154 E N -0.172 119.986 120.200 -0.070 0.000 2.502 154 E HA -0.014 4.002 4.350 -0.556 0.000 0.194 154 E C -0.078 176.456 176.600 -0.110 0.000 1.062 154 E CA -0.234 56.126 56.400 -0.066 0.000 0.867 154 E CB 0.283 29.965 29.700 -0.031 0.000 0.888 154 E HN 0.162 nan 8.360 nan 0.000 0.510 155 R N 0.071 120.448 120.500 -0.205 0.000 3.423 155 R HA -0.127 3.880 4.340 -0.556 0.000 0.271 155 R C 0.389 176.575 176.300 -0.190 0.000 1.093 155 R CA 1.056 56.990 56.100 -0.277 0.000 0.730 155 R CB -3.360 26.835 30.300 -0.175 0.000 1.190 155 R HN 0.343 nan 8.270 nan 0.000 0.437 156 S N -3.093 112.521 115.700 -0.143 0.000 2.663 156 S HA 0.169 4.306 4.470 -0.556 0.000 0.243 156 S C 0.795 175.342 174.600 -0.089 0.000 1.009 156 S CA -0.422 57.721 58.200 -0.095 0.000 0.988 156 S CB 0.154 63.330 63.200 -0.041 0.000 0.896 156 S HN 0.333 nan 8.310 nan 0.000 0.502 157 C N 2.226 121.453 119.300 -0.121 0.000 2.563 157 C HA 0.462 4.589 4.460 -0.556 0.000 0.411 157 C C 0.505 175.414 174.990 -0.135 0.000 1.386 157 C CA -0.249 58.714 59.018 -0.091 0.000 1.703 157 C CB -0.910 26.779 27.740 -0.085 0.000 2.596 157 C HN 0.509 nan 8.230 nan 0.000 0.605 158 V N 4.403 124.242 119.914 -0.125 0.000 2.733 158 V HA 0.431 4.217 4.120 -0.556 0.000 0.306 158 V C -0.386 175.498 176.094 -0.351 0.000 1.084 158 V CA -0.504 61.635 62.300 -0.268 0.000 0.905 158 V CB 1.815 33.444 31.823 -0.325 0.000 1.010 158 V HN 0.662 nan 8.190 nan 0.000 0.424 159 V N 4.815 124.515 119.914 -0.356 0.000 2.435 159 V HA 0.566 4.352 4.120 -0.556 0.000 0.290 159 V C -0.995 174.937 176.094 -0.269 0.000 1.030 159 V CA -0.625 61.548 62.300 -0.211 0.000 0.881 159 V CB 1.343 33.085 31.823 -0.135 0.000 0.983 159 V HN 0.762 nan 8.190 nan 0.000 0.445 160 Y N 1.792 122.170 120.300 0.131 0.000 2.485 160 Y HA 0.735 4.948 4.550 -0.560 0.000 0.345 160 Y C 0.499 176.511 175.900 0.187 0.000 0.998 160 Y CA -0.826 57.351 58.100 0.129 0.000 1.059 160 Y CB 1.783 40.275 38.460 0.052 0.000 1.234 160 Y HN 0.717 nan 8.280 nan 0.000 0.461 161 A N 1.331 124.307 122.820 0.261 0.000 2.388 161 A HA 0.523 4.509 4.320 -0.556 0.000 0.257 161 A C 1.122 178.640 177.584 -0.110 0.000 1.095 161 A CA 0.226 52.222 52.037 -0.068 0.000 0.791 161 A CB -0.073 18.865 19.000 -0.104 0.000 1.029 161 A HN 1.021 nan 8.150 nan 0.000 0.489 162 G N 1.217 109.849 108.800 -0.279 0.000 2.879 162 G HA2 -0.120 3.507 3.960 -0.556 0.000 0.200 162 G HA3 -0.120 3.507 3.960 -0.556 0.000 0.200 162 G C 0.827 175.651 174.900 -0.126 0.000 1.437 162 G CA 0.691 45.682 45.100 -0.180 0.000 0.835 162 G HN 0.910 nan 8.290 nan 0.000 0.640 163 E N 1.202 121.324 120.200 -0.130 0.000 2.435 163 E HA -0.072 3.945 4.350 -0.556 0.000 0.210 163 E C 1.111 177.670 176.600 -0.070 0.000 1.321 163 E CA 1.198 57.547 56.400 -0.085 0.000 1.073 163 E CB -0.565 29.090 29.700 -0.076 0.000 1.086 163 E HN 0.522 nan 8.360 nan 0.000 0.512 164 S N -1.271 114.391 115.700 -0.063 0.000 2.364 164 S HA 0.005 4.142 4.470 -0.556 0.000 0.274 164 S C 0.285 174.878 174.600 -0.013 0.000 1.016 164 S CA 0.216 58.395 58.200 -0.036 0.000 1.332 164 S CB 0.152 63.330 63.200 -0.036 0.000 1.056 164 S HN 0.075 nan 8.310 nan 0.000 0.525 165 D N 1.611 122.008 120.400 -0.005 0.000 3.012 165 D HA -0.123 4.184 4.640 -0.556 0.000 0.222 165 D C 0.301 176.683 176.300 0.137 0.000 1.167 165 D CA 1.116 55.138 54.000 0.037 0.000 0.854 165 D CB -1.534 39.248 40.800 -0.030 0.000 1.107 165 D HN 0.891 nan 8.370 nan 0.000 0.421 166 A N 0.333 123.215 122.820 0.102 0.000 2.425 166 A HA 0.470 4.456 4.320 -0.556 0.000 0.249 166 A C 0.752 178.425 177.584 0.148 0.000 1.084 166 A CA -0.149 51.944 52.037 0.094 0.000 0.781 166 A CB 0.471 19.500 19.000 0.048 0.000 1.019 166 A HN 0.275 nan 8.150 nan 0.000 0.490 167 I N 2.767 123.378 120.570 0.068 0.000 2.471 167 I HA 0.124 3.960 4.170 -0.556 0.000 0.286 167 I C 1.213 177.359 176.117 0.048 0.000 1.079 167 I CA -0.008 61.265 61.300 -0.045 0.000 1.398 167 I CB 1.429 39.351 38.000 -0.130 0.000 1.403 167 I HN 0.607 nan 8.210 nan 0.000 0.530 168 V N 2.979 122.974 119.914 0.136 0.000 3.635 168 V HA 0.600 4.386 4.120 -0.556 0.000 0.266 168 V C 0.533 176.805 176.094 0.296 0.000 1.316 168 V CA 0.298 62.754 62.300 0.260 0.000 1.060 168 V CB 0.086 32.074 31.823 0.275 0.000 0.820 168 V HN 0.706 nan 8.190 nan 0.000 0.447 169 A N 0.113 123.030 122.820 0.161 0.000 2.589 169 A HA 0.840 4.826 4.320 -0.556 0.000 0.296 169 A C -1.027 176.517 177.584 -0.068 0.000 1.062 169 A CA -0.324 51.710 52.037 -0.005 0.000 0.686 169 A CB 2.249 21.197 19.000 -0.088 0.000 1.282 169 A HN 0.455 nan 8.150 nan 0.000 0.404 173 R N 2.254 122.817 120.500 0.105 0.000 2.441 173 R HA 0.352 4.359 4.340 -0.556 0.000 0.284 173 R C -0.474 175.854 176.300 0.046 0.000 1.070 173 R CA -0.599 55.534 56.100 0.055 0.000 1.047 173 R CB 0.488 30.793 30.300 0.008 0.000 1.016 173 R HN 0.413 nan 8.270 nan 0.000 0.477 184 K N 0.747 121.094 120.400 -0.089 0.000 2.172 184 K HA 0.420 4.407 4.320 -0.556 0.000 0.276 184 K C -0.713 175.777 176.600 -0.184 0.000 1.013 184 K CA -0.560 55.641 56.287 -0.142 0.000 0.913 184 K CB 1.357 33.773 32.500 -0.140 0.000 1.055 184 K HN 0.100 nan 8.250 nan 0.000 0.461 185 D N 1.091 121.320 120.400 -0.284 0.000 2.344 185 D HA -0.035 4.271 4.640 -0.556 0.000 0.244 185 D C 0.555 176.645 176.300 -0.349 0.000 1.134 185 D CA -0.112 53.706 54.000 -0.304 0.000 0.930 185 D CB 0.597 41.184 40.800 -0.355 0.000 1.175 185 D HN 0.442 nan 8.370 nan 0.000 0.437 186 N N 2.570 121.151 118.700 -0.198 0.000 2.926 186 N HA 0.030 4.436 4.740 -0.556 0.000 0.284 186 N C -1.124 174.359 175.510 -0.045 0.000 1.303 186 N CA -0.097 52.877 53.050 -0.127 0.000 1.062 186 N CB -0.836 37.608 38.487 -0.071 0.000 1.389 186 N HN 0.349 nan 8.380 nan 0.000 0.538 187 F N -2.433 117.415 119.950 -0.169 0.000 2.741 187 F HA 0.617 4.815 4.527 -0.549 0.000 0.311 187 F C -1.323 174.417 175.800 -0.099 0.000 1.149 187 F CA -1.320 56.584 58.000 -0.160 0.000 0.930 187 F CB 0.504 39.333 39.000 -0.285 0.000 1.312 187 F HN 0.022 nan 8.300 nan 0.000 0.450 188 S N 0.627 116.522 115.700 0.325 0.000 2.599 188 S HA 0.917 5.054 4.470 -0.556 0.000 0.294 188 S C -1.730 173.092 174.600 0.371 0.000 1.094 188 S CA -0.754 57.608 58.200 0.269 0.000 0.931 188 S CB 1.800 65.114 63.200 0.190 0.000 1.093 188 S HN 1.016 nan 8.310 nan 0.000 0.488 189 V N 1.743 121.805 119.914 0.247 0.000 2.482 189 V HA 0.453 4.240 4.120 -0.556 0.000 0.295 189 V C -0.215 175.895 176.094 0.026 0.000 1.026 189 V CA -0.554 61.788 62.300 0.069 0.000 0.856 189 V CB 1.480 33.349 31.823 0.075 0.000 1.001 189 V HN 1.028 nan 8.190 nan 0.000 0.424 190 T N 4.546 119.075 114.554 -0.042 0.000 2.780 190 T HA 0.436 4.453 4.350 -0.556 0.000 0.294 190 T C -0.016 174.478 174.700 -0.344 0.000 0.949 190 T CA -0.138 61.877 62.100 -0.141 0.000 1.074 190 T CB 1.294 70.072 68.868 -0.151 0.000 0.910 190 T HN 0.376 nan 8.240 nan 0.000 0.501 191 V N 4.962 124.734 119.914 -0.236 0.000 2.370 191 V HA 0.293 4.079 4.120 -0.556 0.000 0.279 191 V C -0.499 175.484 176.094 -0.184 0.000 1.029 191 V CA -0.929 61.281 62.300 -0.150 0.000 0.870 191 V CB 0.186 32.023 31.823 0.025 0.000 0.984 191 V HN 0.733 nan 8.190 nan 0.000 0.451 192 Y N 5.621 125.964 120.300 0.072 0.000 2.336 192 Y HA 0.289 4.505 4.550 -0.557 0.000 0.331 192 Y C -1.736 174.204 175.900 0.067 0.000 1.211 192 Y CA -2.316 55.825 58.100 0.069 0.000 1.346 192 Y CB 0.043 38.537 38.460 0.057 0.000 1.271 192 Y HN 0.485 nan 8.280 nan 0.000 0.538 193 P HA -0.153 nan 4.420 nan 0.000 0.263 193 P C -0.347 177.016 177.300 0.104 0.000 1.162 193 P CA 1.126 64.291 63.100 0.109 0.000 0.758 193 P CB 0.141 31.901 31.700 0.101 0.000 0.773 194 N N -1.732 117.007 118.700 0.064 0.000 2.863 194 N HA -0.158 4.249 4.740 -0.556 0.000 0.245 194 N C -0.584 174.990 175.510 0.106 0.000 1.001 194 N CA 0.188 53.279 53.050 0.070 0.000 0.901 194 N CB -1.465 37.056 38.487 0.057 0.000 1.124 194 N HN 0.137 nan 8.380 nan 0.000 0.582 195 V N 1.075 121.076 119.914 0.144 0.000 2.509 195 V HA 0.127 3.914 4.120 -0.556 0.000 0.284 195 V C 0.484 176.683 176.094 0.174 0.000 1.047 195 V CA -0.507 61.894 62.300 0.168 0.000 0.952 195 V CB 1.588 33.528 31.823 0.196 0.000 0.988 195 V HN 0.109 nan 8.190 nan 0.000 0.469 196 D N 3.653 124.139 120.400 0.143 0.000 2.349 196 D HA -0.020 4.287 4.640 -0.556 0.000 0.266 196 D C 0.724 177.122 176.300 0.164 0.000 1.293 196 D CA -0.061 54.010 54.000 0.118 0.000 0.926 196 D CB 0.699 41.538 40.800 0.065 0.000 1.090 196 D HN 0.649 nan 8.370 nan 0.000 0.502 197 Y N 3.015 123.428 120.300 0.189 0.000 2.561 197 Y HA 0.222 4.437 4.550 -0.559 0.000 0.291 197 Y C 1.724 177.713 175.900 0.148 0.000 1.141 197 Y CA 0.412 58.606 58.100 0.157 0.000 1.303 197 Y CB -0.362 38.201 38.460 0.172 0.000 1.015 197 Y HN 0.315 nan 8.280 nan 0.000 0.547 198 A N 0.763 123.502 122.820 -0.136 0.000 1.930 198 A HA -0.049 3.938 4.320 -0.556 0.000 0.215 198 A C 1.989 179.436 177.584 -0.228 0.000 1.176 198 A CA 1.005 52.786 52.037 -0.426 0.000 0.632 198 A CB -1.218 17.176 19.000 -1.010 0.000 0.819 198 A HN 0.539 nan 8.150 nan 0.000 0.445 199 F N 1.381 121.185 119.950 -0.242 0.000 2.095 199 F HA -0.189 4.013 4.527 -0.542 0.000 0.298 199 F C 1.847 177.505 175.800 -0.237 0.000 1.104 199 F CA 1.506 59.359 58.000 -0.245 0.000 1.232 199 F CB -0.229 38.553 39.000 -0.364 0.000 0.987 199 F HN 0.146 nan 8.300 nan 0.000 0.475 200 I N 1.115 121.454 120.570 -0.384 0.000 2.361 200 I HA -0.250 3.586 4.170 -0.556 0.000 0.251 200 I C 2.748 178.711 176.117 -0.257 0.000 1.133 200 I CA 1.339 62.374 61.300 -0.441 0.000 1.413 200 I CB -2.329 35.572 38.000 -0.166 0.000 1.073 200 I HN 0.287 nan 8.210 nan 0.000 0.424 201 A N 1.221 123.977 122.820 -0.107 0.000 1.933 201 A HA -0.208 3.778 4.320 -0.556 0.000 0.218 201 A C 2.552 180.063 177.584 -0.123 0.000 1.175 201 A CA 2.306 54.331 52.037 -0.020 0.000 0.628 201 A CB -0.790 18.221 19.000 0.019 0.000 0.814 201 A HN 0.566 nan 8.150 nan 0.000 0.444 202 S N 0.087 115.656 115.700 -0.218 0.000 2.402 202 S HA -0.067 4.070 4.470 -0.556 0.000 0.229 202 S C 1.845 176.294 174.600 -0.252 0.000 1.021 202 S CA 1.320 59.405 58.200 -0.192 0.000 0.974 202 S CB -0.749 62.394 63.200 -0.095 0.000 0.800 202 S HN 0.459 nan 8.310 nan 0.000 0.484 203 L N 1.137 122.146 121.223 -0.356 0.000 2.046 203 L HA -0.040 3.967 4.340 -0.556 0.000 0.208 203 L C 2.713 179.398 176.870 -0.308 0.000 1.077 203 L CA 0.878 55.484 54.840 -0.390 0.000 0.747 203 L CB -0.908 40.864 42.059 -0.478 0.000 0.896 203 L HN 0.212 nan 8.230 nan 0.000 0.432 204 V N -0.404 119.404 119.914 -0.178 0.000 2.287 204 V HA -0.270 3.517 4.120 -0.556 0.000 0.248 204 V C 2.495 178.535 176.094 -0.091 0.000 1.053 204 V CA 1.723 64.003 62.300 -0.034 0.000 1.027 204 V CB -0.363 31.558 31.823 0.163 0.000 0.646 204 V HN 0.206 nan 8.190 nan 0.000 0.447 205 V N -0.196 119.691 119.914 -0.045 0.000 2.332 205 V HA -0.278 3.508 4.120 -0.556 0.000 0.248 205 V C 2.154 178.121 176.094 -0.212 0.000 1.055 205 V CA 2.346 64.642 62.300 -0.006 0.000 1.038 205 V CB -0.506 31.287 31.823 -0.051 0.000 0.651 205 V HN 0.460 nan 8.190 nan 0.000 0.450 206 I N -0.680 119.647 120.570 -0.405 0.000 2.315 206 I HA -0.226 3.610 4.170 -0.556 0.000 0.248 206 I C 2.264 177.962 176.117 -0.698 0.000 1.117 206 I CA 1.405 62.269 61.300 -0.725 0.000 1.404 206 I CB -0.261 37.148 38.000 -0.985 0.000 1.071 206 I HN 0.254 nan 8.210 nan 0.000 0.419 207 L N 0.287 121.104 121.223 -0.676 0.000 2.093 207 L HA -0.237 3.770 4.340 -0.556 0.000 0.208 207 L C 2.158 178.279 176.870 -1.249 0.000 1.085 207 L CA 1.606 55.905 54.840 -0.902 0.000 0.755 207 L CB -0.554 40.934 42.059 -0.951 0.000 0.904 207 L HN 0.275 nan 8.230 nan 0.000 0.435 208 D N -0.302 119.466 120.400 -1.054 0.000 2.178 208 D HA -0.237 4.070 4.640 -0.556 0.000 0.202 208 D C 1.812 177.923 176.300 -0.316 0.000 0.974 208 D CA 0.970 54.561 54.000 -0.681 0.000 0.841 208 D CB 0.129 40.828 40.800 -0.168 0.000 0.953 208 D HN 0.164 nan 8.370 nan 0.000 0.478 209 D N -0.773 119.488 120.400 -0.232 0.000 2.117 209 D HA -0.132 4.175 4.640 -0.556 0.000 0.197 209 D C 2.058 178.344 176.300 -0.022 0.000 0.987 209 D CA 0.925 54.901 54.000 -0.039 0.000 0.829 209 D CB -0.040 40.796 40.800 0.060 0.000 0.961 209 D HN 0.136 nan 8.370 nan 0.000 0.460 210 V N 0.535 120.381 119.914 -0.113 0.000 2.427 210 V HA -0.211 3.576 4.120 -0.556 0.000 0.248 210 V C 2.203 178.244 176.094 -0.089 0.000 1.051 210 V CA 1.822 64.102 62.300 -0.034 0.000 1.048 210 V CB -0.781 30.995 31.823 -0.078 0.000 0.666 210 V HN 0.263 nan 8.190 nan 0.000 0.456 211 N N 0.497 119.062 118.700 -0.226 0.000 2.244 211 N HA -0.136 4.271 4.740 -0.556 0.000 0.183 211 N C 1.159 176.658 175.510 -0.019 0.000 1.016 211 N CA 0.782 53.768 53.050 -0.107 0.000 0.866 211 N CB 0.024 38.451 38.487 -0.100 0.000 0.980 211 N HN 0.697 nan 8.380 nan 0.000 0.430 212 R N 0.000 120.482 120.500 -0.030 0.000 2.786 212 R HA 0.000 4.007 4.340 -0.556 0.000 0.208 212 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 212 R CB 0.000 30.304 30.300 0.007 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535