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 3gfs_1_K DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.294 176.300 -0.010 0.000 1.140 3 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 3 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 4 L N 4.194 125.404 121.223 -0.021 0.000 2.386 4 L HA 0.863 5.205 4.340 0.004 0.000 0.271 4 L C -1.887 174.964 176.870 -0.030 0.000 0.993 4 L CA -0.426 54.397 54.840 -0.029 0.000 0.819 4 L CB 2.255 44.290 42.059 -0.041 0.000 1.294 4 L HN 0.502 nan 8.230 nan 0.000 0.414 5 V N 6.170 126.064 119.914 -0.032 0.000 2.435 5 V HA 0.512 4.634 4.120 0.004 0.000 0.290 5 V C -0.032 176.037 176.094 -0.041 0.000 1.030 5 V CA -0.372 61.910 62.300 -0.031 0.000 0.881 5 V CB 1.596 33.407 31.823 -0.019 0.000 0.983 5 V HN 0.619 nan 8.190 nan 0.000 0.445 6 I N 4.039 124.587 120.570 -0.037 0.000 2.382 6 I HA 0.347 4.519 4.170 0.004 0.000 0.286 6 I C -0.234 175.862 176.117 -0.036 0.000 1.002 6 I CA -0.555 60.716 61.300 -0.048 0.000 1.135 6 I CB 1.697 39.676 38.000 -0.035 0.000 1.288 6 I HN 0.580 nan 8.210 nan 0.000 0.448 7 N N 4.630 123.310 118.700 -0.033 0.000 2.406 7 N HA 0.202 4.945 4.740 0.004 0.000 0.251 7 N C 0.978 176.474 175.510 -0.023 0.000 1.069 7 N CA -0.074 52.963 53.050 -0.022 0.000 0.947 7 N CB 1.569 40.053 38.487 -0.005 0.000 1.111 7 N HN 0.726 nan 8.380 nan 0.000 0.497 8 G N 1.901 110.675 108.800 -0.044 0.000 2.572 8 G HA2 -0.103 3.860 3.960 0.004 0.000 0.216 8 G HA3 -0.103 3.860 3.960 0.004 0.000 0.216 8 G C 0.579 175.439 174.900 -0.066 0.000 1.133 8 G CA 0.249 45.316 45.100 -0.055 0.000 0.791 8 G HN 0.565 nan 8.290 nan 0.000 0.538 9 T N 1.885 116.398 114.554 -0.068 0.000 2.794 9 T HA 0.391 4.743 4.350 0.004 0.000 0.296 9 T C -1.299 173.413 174.700 0.021 0.000 0.949 9 T CA -1.491 60.580 62.100 -0.048 0.000 1.101 9 T CB 1.790 70.627 68.868 -0.052 0.000 0.905 9 T HN -0.027 nan 8.240 nan 0.000 0.516 10 P HA 0.135 nan 4.420 nan 0.000 0.255 10 P C -0.055 177.264 177.300 0.032 0.000 1.248 10 P CA 0.020 63.165 63.100 0.075 0.000 0.807 10 P CB 0.269 32.036 31.700 0.111 0.000 1.150 11 R N 0.890 121.376 120.500 -0.023 0.000 2.234 11 R HA 0.231 4.573 4.340 0.004 0.000 0.324 11 R C 1.289 177.481 176.300 -0.180 0.000 1.054 11 R CA -0.278 55.699 56.100 -0.205 0.000 0.912 11 R CB 0.760 30.822 30.300 -0.396 0.000 1.030 11 R HN 0.015 nan 8.270 nan 0.000 0.455 12 K N 1.716 122.072 120.400 -0.072 0.000 2.209 12 K HA -0.139 4.184 4.320 0.004 0.000 0.204 12 K C 1.056 177.704 176.600 0.080 0.000 1.048 12 K CA 1.126 57.448 56.287 0.058 0.000 0.940 12 K CB 0.064 32.654 32.500 0.149 0.000 0.729 12 K HN 0.686 nan 8.250 nan 0.000 0.451 13 H N -1.101 117.995 119.070 0.044 0.000 2.505 13 H HA 0.241 4.800 4.556 0.004 0.000 0.289 13 H C 0.490 175.844 175.328 0.044 0.000 1.052 13 H CA -0.295 55.776 56.048 0.038 0.000 1.156 13 H CB -0.439 29.341 29.762 0.031 0.000 1.507 13 H HN -0.020 nan 8.280 nan 0.000 0.548 14 G N 1.119 109.838 108.800 -0.136 0.000 2.467 14 G HA2 0.123 4.085 3.960 0.004 0.000 0.257 14 G HA3 0.123 4.085 3.960 0.004 0.000 0.257 14 G C 0.747 175.646 174.900 -0.002 0.000 1.227 14 G CA -0.698 44.359 45.100 -0.071 0.000 0.835 14 G HN 0.279 nan 8.290 nan 0.000 0.556 15 R N 0.484 120.991 120.500 0.012 0.000 2.115 15 R HA -0.071 4.272 4.340 0.004 0.000 0.230 15 R C 2.630 178.935 176.300 0.008 0.000 1.111 15 R CA 1.578 57.689 56.100 0.017 0.000 0.976 15 R CB -0.252 30.060 30.300 0.021 0.000 0.870 15 R HN 0.559 nan 8.270 nan 0.000 0.445 16 T N 0.627 115.175 114.554 -0.009 0.000 2.833 16 T HA -0.142 4.211 4.350 0.004 0.000 0.269 16 T C 1.720 176.420 174.700 -0.001 0.000 1.054 16 T CA 1.004 63.093 62.100 -0.019 0.000 1.135 16 T CB -0.130 68.704 68.868 -0.057 0.000 0.869 16 T HN 0.279 nan 8.240 nan 0.000 0.466 17 R N 0.594 121.096 120.500 0.004 0.000 2.096 17 R HA -0.011 4.331 4.340 0.004 0.000 0.235 17 R C 2.315 178.638 176.300 0.039 0.000 1.127 17 R CA 1.193 57.305 56.100 0.020 0.000 0.968 17 R CB -0.379 29.934 30.300 0.022 0.000 0.861 17 R HN 0.398 nan 8.270 nan 0.000 0.440 18 I N 0.474 121.068 120.570 0.040 0.000 2.226 18 I HA -0.236 3.936 4.170 0.004 0.000 0.245 18 I C 2.545 178.709 176.117 0.078 0.000 1.100 18 I CA 1.245 62.578 61.300 0.055 0.000 1.374 18 I CB -0.381 37.643 38.000 0.039 0.000 1.057 18 I HN 0.271 nan 8.210 nan 0.000 0.413 19 A N 0.777 123.632 122.820 0.059 0.000 1.898 19 A HA -0.131 4.191 4.320 0.004 0.000 0.216 19 A C 2.556 180.217 177.584 0.128 0.000 1.181 19 A CA 1.762 53.849 52.037 0.083 0.000 0.620 19 A CB -0.815 18.207 19.000 0.037 0.000 0.819 19 A HN 0.417 nan 8.150 nan 0.000 0.442 20 A N -0.488 122.376 122.820 0.074 0.000 1.902 20 A HA -0.080 4.243 4.320 0.004 0.000 0.217 20 A C 2.438 180.065 177.584 0.071 0.000 1.181 20 A CA 2.122 54.193 52.037 0.057 0.000 0.623 20 A CB -0.863 18.151 19.000 0.024 0.000 0.818 20 A HN 0.455 nan 8.150 nan 0.000 0.443 21 S N -1.699 114.050 115.700 0.082 0.000 2.383 21 S HA -0.147 4.326 4.470 0.004 0.000 0.227 21 S C 1.808 176.465 174.600 0.096 0.000 1.026 21 S CA 1.379 59.624 58.200 0.076 0.000 0.981 21 S CB -0.558 62.687 63.200 0.075 0.000 0.818 21 S HN 0.721 nan 8.310 nan 0.000 0.472 22 Y N 2.313 122.625 120.300 0.020 0.000 2.145 22 Y HA -0.120 4.433 4.550 0.004 0.000 0.286 22 Y C 1.876 177.799 175.900 0.037 0.000 1.145 22 Y CA 1.333 59.445 58.100 0.021 0.000 1.148 22 Y CB -0.461 38.013 38.460 0.022 0.000 0.981 22 Y HN 0.164 nan 8.280 nan 0.000 0.507 23 I N 0.366 120.958 120.570 0.036 0.000 2.226 23 I HA -0.316 3.857 4.170 0.004 0.000 0.245 23 I C 2.708 178.823 176.117 -0.004 0.000 1.100 23 I CA 1.213 62.521 61.300 0.014 0.000 1.374 23 I CB -0.860 37.197 38.000 0.095 0.000 1.057 23 I HN 0.375 nan 8.210 nan 0.000 0.413 24 A N 0.814 123.629 122.820 -0.008 0.000 1.902 24 A HA -0.167 4.155 4.320 0.004 0.000 0.217 24 A C 2.523 180.080 177.584 -0.046 0.000 1.181 24 A CA 2.028 54.060 52.037 -0.009 0.000 0.623 24 A CB -0.748 18.255 19.000 0.005 0.000 0.818 24 A HN 0.447 nan 8.150 nan 0.000 0.443 25 A N -0.791 121.974 122.820 -0.090 0.000 1.872 25 A HA 0.091 4.413 4.320 0.004 0.000 0.214 25 A C 2.097 179.521 177.584 -0.267 0.000 1.187 25 A CA 1.520 53.492 52.037 -0.108 0.000 0.614 25 A CB -0.663 18.291 19.000 -0.076 0.000 0.826 25 A HN 0.610 nan 8.150 nan 0.000 0.442 26 L N -1.552 119.407 121.223 -0.440 0.000 2.079 26 L HA -0.110 4.233 4.340 0.004 0.000 0.210 26 L C 1.504 177.788 176.870 -0.976 0.000 1.081 26 L CA 1.813 56.237 54.840 -0.693 0.000 0.752 26 L CB -0.584 40.916 42.059 -0.930 0.000 0.896 26 L HN 0.496 nan 8.230 nan 0.000 0.433 27 Y N -0.821 119.150 120.300 -0.549 0.000 2.607 27 Y HA 0.228 4.781 4.550 0.005 0.000 0.266 27 Y C 0.158 175.805 175.900 -0.421 0.000 1.178 27 Y CA -0.671 57.125 58.100 -0.508 0.000 1.226 27 Y CB -0.359 37.957 38.460 -0.241 0.000 1.144 27 Y HN 0.238 nan 8.280 nan 0.000 0.528 28 H N -0.200 118.881 119.070 0.019 0.000 2.604 28 H HA -0.162 4.397 4.556 0.004 0.000 0.321 28 H C 0.424 175.767 175.328 0.026 0.000 1.132 28 H CA 0.988 57.041 56.048 0.008 0.000 1.129 28 H CB -2.020 27.740 29.762 -0.003 0.000 1.526 28 H HN 0.420 nan 8.280 nan 0.000 0.415 29 T N -2.966 111.636 114.554 0.079 0.000 2.948 29 T HA 0.403 4.755 4.350 0.004 0.000 0.285 29 T C 0.249 174.967 174.700 0.030 0.000 1.019 29 T CA -0.892 61.238 62.100 0.051 0.000 1.013 29 T CB 3.107 71.989 68.868 0.024 0.000 1.117 29 T HN 0.162 nan 8.240 nan 0.000 0.533 30 D N -0.060 120.347 120.400 0.011 0.000 2.362 30 D HA 0.389 5.032 4.640 0.004 0.000 0.242 30 D C -1.002 175.286 176.300 -0.019 0.000 1.132 30 D CA -0.429 53.568 54.000 -0.005 0.000 0.907 30 D CB 0.756 41.545 40.800 -0.020 0.000 1.195 30 D HN 0.497 nan 8.370 nan 0.000 0.429 31 L N 4.138 125.345 121.223 -0.026 0.000 2.439 31 L HA 0.490 4.833 4.340 0.004 0.000 0.270 31 L C -1.378 175.450 176.870 -0.069 0.000 0.972 31 L CA -0.443 54.377 54.840 -0.034 0.000 0.836 31 L CB 1.414 43.470 42.059 -0.006 0.000 1.255 31 L HN 0.421 nan 8.230 nan 0.000 0.404 32 I N 4.405 124.902 120.570 -0.120 0.000 2.359 32 I HA 0.294 4.467 4.170 0.004 0.000 0.284 32 I C -0.808 175.233 176.117 -0.125 0.000 1.018 32 I CA -0.453 60.709 61.300 -0.229 0.000 1.173 32 I CB 1.476 39.219 38.000 -0.427 0.000 1.326 32 I HN 0.544 nan 8.210 nan 0.000 0.462 33 D N 7.248 127.632 120.400 -0.026 0.000 2.443 33 D HA 0.233 4.875 4.640 0.004 0.000 0.221 33 D C 0.902 177.270 176.300 0.114 0.000 1.097 33 D CA -0.278 53.746 54.000 0.040 0.000 0.865 33 D CB 1.212 42.048 40.800 0.059 0.000 1.034 33 D HN 0.439 nan 8.370 nan 0.000 0.511 34 L N 2.502 123.780 121.223 0.092 0.000 2.265 34 L HA -0.144 4.198 4.340 0.004 0.000 0.215 34 L C 2.254 179.204 176.870 0.133 0.000 1.117 34 L CA 0.957 55.889 54.840 0.152 0.000 0.782 34 L CB -0.393 41.731 42.059 0.108 0.000 0.914 34 L HN 0.393 nan 8.230 nan 0.000 0.441 35 S N -0.960 114.796 115.700 0.092 0.000 2.474 35 S HA -0.181 4.291 4.470 0.004 0.000 0.235 35 S C 1.704 176.354 174.600 0.084 0.000 0.997 35 S CA 1.321 59.566 58.200 0.074 0.000 0.949 35 S CB 0.103 63.331 63.200 0.046 0.000 0.766 35 S HN 0.447 nan 8.310 nan 0.000 0.517 36 E N 0.029 120.295 120.200 0.110 0.000 2.421 36 E HA 0.315 4.667 4.350 0.004 0.000 0.209 36 E C -0.031 176.641 176.600 0.121 0.000 0.871 36 E CA -0.323 56.137 56.400 0.101 0.000 1.064 36 E CB -0.035 29.726 29.700 0.100 0.000 1.075 36 E HN 0.483 nan 8.360 nan 0.000 0.513 37 F N 2.298 122.256 119.950 0.014 0.000 2.626 37 F HA 0.311 4.840 4.527 0.004 0.000 0.353 37 F C -0.732 175.073 175.800 0.009 0.000 1.230 37 F CA -0.563 57.441 58.000 0.006 0.000 1.298 37 F CB 0.208 39.210 39.000 0.003 0.000 1.670 37 F HN -0.281 nan 8.300 nan 0.000 0.633 38 V N 6.007 125.880 119.914 -0.068 0.000 2.427 38 V HA 0.133 4.255 4.120 0.004 0.000 0.268 38 V C 0.373 176.406 176.094 -0.101 0.000 1.046 38 V CA -0.332 61.952 62.300 -0.026 0.000 0.970 38 V CB 0.627 32.443 31.823 -0.012 0.000 1.001 38 V HN 0.397 nan 8.190 nan 0.000 0.476 39 L N 7.530 128.749 121.223 -0.006 0.000 2.352 39 L HA 0.584 4.927 4.340 0.004 0.000 0.269 39 L C -1.731 175.185 176.870 0.078 0.000 1.034 39 L CA -1.754 53.070 54.840 -0.026 0.000 0.806 39 L CB 1.547 43.612 42.059 0.010 0.000 1.244 39 L HN 0.457 nan 8.230 nan 0.000 0.447 40 P HA 0.098 nan 4.420 nan 0.000 0.274 40 P C -0.729 176.758 177.300 0.312 0.000 1.246 40 P CA -0.402 62.798 63.100 0.166 0.000 0.795 40 P CB 0.809 32.596 31.700 0.146 0.000 1.006 41 V N 2.585 122.628 119.914 0.215 0.000 2.485 41 V HA -0.056 4.067 4.120 0.004 0.000 0.287 41 V C 0.903 177.110 176.094 0.187 0.000 1.022 41 V CA -0.095 62.327 62.300 0.203 0.000 1.067 41 V CB -1.050 30.840 31.823 0.112 0.000 0.967 41 V HN 0.465 nan 8.190 nan 0.000 0.479 42 F N 6.573 126.474 119.950 -0.082 0.000 2.635 42 F HA 0.049 4.578 4.527 0.004 0.000 0.379 42 F C 1.088 176.787 175.800 -0.168 0.000 1.094 42 F CA 0.578 58.324 58.000 -0.423 0.000 1.300 42 F CB 0.443 38.940 39.000 -0.838 0.000 1.035 42 F HN 0.750 nan 8.300 nan 0.000 0.581 43 N N 2.573 120.679 118.700 -0.991 0.000 2.036 43 N HA 0.180 4.923 4.740 0.004 0.000 0.228 43 N C 0.751 175.783 175.510 -0.796 0.000 1.368 43 N CA 0.213 52.857 53.050 -0.678 0.000 0.846 43 N CB 0.401 38.721 38.487 -0.278 0.000 1.145 43 N HN 0.984 nan 8.380 nan 0.000 0.502 44 G N 0.057 108.041 108.800 -1.360 0.000 2.155 44 G HA2 -0.280 3.682 3.960 0.004 0.000 0.257 44 G HA3 -0.280 3.682 3.960 0.004 0.000 0.257 44 G C -0.629 174.112 174.900 -0.265 0.000 0.983 44 G CA 0.353 45.052 45.100 -0.668 0.000 0.676 44 G HN 0.387 nan 8.290 nan 0.000 0.528 45 E N -0.191 119.868 120.200 -0.236 0.000 2.283 45 E HA 0.587 4.940 4.350 0.004 0.000 0.278 45 E C 1.437 178.018 176.600 -0.032 0.000 1.027 45 E CA 0.154 56.495 56.400 -0.099 0.000 0.843 45 E CB 1.151 30.803 29.700 -0.080 0.000 1.062 45 E HN 0.430 nan 8.360 nan 0.000 0.401 46 A N 3.603 126.419 122.820 -0.006 0.000 1.940 46 A HA -0.262 4.060 4.320 0.004 0.000 0.219 46 A C 1.802 179.406 177.584 0.033 0.000 1.176 46 A CA 2.005 54.055 52.037 0.023 0.000 0.631 46 A CB -0.542 18.468 19.000 0.017 0.000 0.814 46 A HN 0.747 nan 8.150 nan 0.000 0.446 47 E N -0.354 119.858 120.200 0.019 0.000 2.204 47 E HA -0.254 4.099 4.350 0.004 0.000 0.195 47 E C 1.831 178.454 176.600 0.037 0.000 0.990 47 E CA 1.126 57.539 56.400 0.021 0.000 0.821 47 E CB -0.460 29.245 29.700 0.009 0.000 0.750 47 E HN 0.754 nan 8.360 nan 0.000 0.477 48 Q N 0.746 120.582 119.800 0.061 0.000 2.181 48 Q HA -0.097 4.246 4.340 0.004 0.000 0.205 48 Q C 2.116 178.185 176.000 0.116 0.000 0.980 48 Q CA 1.565 57.438 55.803 0.116 0.000 0.862 48 Q CB -0.037 28.840 28.738 0.232 0.000 0.905 48 Q HN 0.273 nan 8.270 nan 0.000 0.429 49 S N 0.789 116.560 115.700 0.119 0.000 2.507 49 S HA -0.076 4.396 4.470 0.004 0.000 0.235 49 S C 1.211 175.842 174.600 0.053 0.000 0.988 49 S CA 0.714 58.978 58.200 0.106 0.000 0.944 49 S CB 0.039 63.302 63.200 0.105 0.000 0.762 49 S HN 0.316 nan 8.310 nan 0.000 0.526 50 E N 0.671 120.891 120.200 0.035 0.000 2.474 50 E HA 0.197 4.550 4.350 0.004 0.000 0.194 50 E C 0.234 176.832 176.600 -0.003 0.000 1.041 50 E CA -0.052 56.356 56.400 0.015 0.000 0.874 50 E CB -0.042 29.666 29.700 0.013 0.000 0.914 50 E HN 0.479 nan 8.360 nan 0.000 0.498 51 L N 1.817 123.031 121.223 -0.014 0.000 2.455 51 L HA -0.032 4.311 4.340 0.004 0.000 0.272 51 L C 1.736 178.571 176.870 -0.058 0.000 1.174 51 L CA -0.347 54.465 54.840 -0.047 0.000 0.869 51 L CB 0.456 42.468 42.059 -0.077 0.000 1.130 51 L HN 0.056 nan 8.230 nan 0.000 0.474 52 L N 4.129 125.315 121.223 -0.061 0.000 2.042 52 L HA -0.218 4.125 4.340 0.004 0.000 0.210 52 L C 2.337 179.175 176.870 -0.053 0.000 1.076 52 L CA 1.945 56.756 54.840 -0.049 0.000 0.749 52 L CB -0.439 41.589 42.059 -0.051 0.000 0.893 52 L HN 0.575 nan 8.230 nan 0.000 0.432 53 K N -1.276 119.043 120.400 -0.136 0.000 2.097 53 K HA -0.090 4.233 4.320 0.004 0.000 0.205 53 K C 1.934 178.531 176.600 -0.006 0.000 1.050 53 K CA 1.398 57.579 56.287 -0.177 0.000 0.938 53 K CB -0.267 31.898 32.500 -0.559 0.000 0.718 53 K HN 0.276 nan 8.250 nan 0.000 0.442 54 V N 1.896 121.735 119.914 -0.126 0.000 2.358 54 V HA -0.254 3.868 4.120 0.004 0.000 0.246 54 V C 2.206 178.293 176.094 -0.011 0.000 1.047 54 V CA 1.683 63.895 62.300 -0.145 0.000 1.035 54 V CB -0.480 31.218 31.823 -0.207 0.000 0.658 54 V HN 0.344 nan 8.190 nan 0.000 0.452 55 Q N -0.579 119.223 119.800 0.002 0.000 2.079 55 Q HA -0.184 4.158 4.340 0.004 0.000 0.200 55 Q C 2.381 178.402 176.000 0.036 0.000 0.974 55 Q CA 1.396 57.211 55.803 0.020 0.000 0.840 55 Q CB -0.205 28.541 28.738 0.013 0.000 0.898 55 Q HN 0.616 nan 8.270 nan 0.000 0.430 56 E N 0.766 121.008 120.200 0.070 0.000 2.049 56 E HA -0.223 4.129 4.350 0.004 0.000 0.198 56 E C 2.110 178.753 176.600 0.072 0.000 1.007 56 E CA 1.004 57.467 56.400 0.106 0.000 0.809 56 E CB -0.288 29.552 29.700 0.232 0.000 0.749 56 E HN 0.195 nan 8.360 nan 0.000 0.450 57 L N 1.833 123.126 121.223 0.117 0.000 1.990 57 L HA -0.238 4.104 4.340 0.004 0.000 0.213 57 L C 2.111 178.958 176.870 -0.037 0.000 1.072 57 L CA 2.019 56.861 54.840 0.005 0.000 0.755 57 L CB -0.385 41.718 42.059 0.074 0.000 0.889 57 L HN -0.020 nan 8.230 nan 0.000 0.432 58 K N -0.909 119.486 120.400 -0.008 0.000 2.032 58 K HA -0.266 4.056 4.320 0.004 0.000 0.209 58 K C 2.141 178.699 176.600 -0.069 0.000 1.048 58 K CA 1.969 58.232 56.287 -0.039 0.000 0.927 58 K CB -0.389 32.111 32.500 0.001 0.000 0.712 58 K HN 0.569 nan 8.250 nan 0.000 0.441 59 Q N 1.281 121.059 119.800 -0.038 0.000 2.084 59 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 59 Q C 1.939 177.905 176.000 -0.058 0.000 0.978 59 Q CA 1.529 57.309 55.803 -0.039 0.000 0.844 59 Q CB 0.081 28.811 28.738 -0.014 0.000 0.898 59 Q HN 0.233 nan 8.270 nan 0.000 0.426 60 R N -0.507 119.955 120.500 -0.064 0.000 2.193 60 R HA -0.006 4.337 4.340 0.004 0.000 0.213 60 R C 2.237 178.472 176.300 -0.109 0.000 1.055 60 R CA 0.831 56.885 56.100 -0.076 0.000 0.995 60 R CB 0.143 30.393 30.300 -0.083 0.000 0.893 60 R HN 0.133 nan 8.270 nan 0.000 0.459 61 V N 0.637 120.459 119.914 -0.153 0.000 2.346 61 V HA -0.207 3.915 4.120 0.004 0.000 0.244 61 V C 2.569 178.523 176.094 -0.233 0.000 1.037 61 V CA 2.267 64.424 62.300 -0.238 0.000 1.029 61 V CB -0.413 31.165 31.823 -0.408 0.000 0.663 61 V HN 0.516 nan 8.190 nan 0.000 0.454 62 T N -1.525 112.913 114.554 -0.194 0.000 2.821 62 T HA -0.262 4.090 4.350 0.004 0.000 0.267 62 T C 1.892 176.540 174.700 -0.086 0.000 1.046 62 T CA 1.728 63.743 62.100 -0.142 0.000 1.139 62 T CB -0.300 68.506 68.868 -0.103 0.000 0.871 62 T HN 0.425 nan 8.240 nan 0.000 0.454 63 K N 1.818 122.174 120.400 -0.073 0.000 2.097 63 K HA 0.177 4.499 4.320 0.004 0.000 0.205 63 K C 1.121 177.698 176.600 -0.038 0.000 1.050 63 K CA 0.692 56.952 56.287 -0.045 0.000 0.938 63 K CB -0.583 31.894 32.500 -0.038 0.000 0.718 63 K HN 0.496 nan 8.250 nan 0.000 0.442 64 A N 2.806 125.595 122.820 -0.052 0.000 2.520 64 A HA -0.024 4.299 4.320 0.004 0.000 0.245 64 A C 0.443 178.015 177.584 -0.018 0.000 1.072 64 A CA 0.204 52.220 52.037 -0.035 0.000 0.761 64 A CB 0.186 19.159 19.000 -0.045 0.000 1.004 64 A HN 0.550 nan 8.150 nan 0.000 0.499 65 D N 1.010 121.409 120.400 -0.002 0.000 2.323 65 D HA 0.326 4.968 4.640 0.004 0.000 0.209 65 D C 0.384 176.698 176.300 0.024 0.000 0.973 65 D CA 1.058 55.066 54.000 0.013 0.000 0.874 65 D CB -0.031 40.779 40.800 0.016 0.000 0.930 65 D HN 0.817 nan 8.370 nan 0.000 0.521 66 A N -0.391 122.437 122.820 0.015 0.000 2.605 66 A HA 0.622 4.944 4.320 0.004 0.000 0.294 66 A C -1.626 175.961 177.584 0.005 0.000 1.062 66 A CA -0.849 51.199 52.037 0.019 0.000 0.682 66 A CB 1.017 20.025 19.000 0.012 0.000 1.278 66 A HN 0.102 nan 8.150 nan 0.000 0.410 67 I N 1.484 122.063 120.570 0.015 0.000 2.466 67 I HA 0.405 4.578 4.170 0.004 0.000 0.289 67 I C -0.809 175.302 176.117 -0.011 0.000 1.026 67 I CA -1.045 60.264 61.300 0.015 0.000 1.078 67 I CB 2.159 40.205 38.000 0.077 0.000 1.249 67 I HN 0.332 nan 8.210 nan 0.000 0.429 68 V N 6.861 126.756 119.914 -0.031 0.000 2.334 68 V HA 0.229 4.352 4.120 0.004 0.000 0.267 68 V C -0.178 175.896 176.094 -0.033 0.000 1.040 68 V CA -0.468 61.803 62.300 -0.048 0.000 0.866 68 V CB 1.322 33.105 31.823 -0.067 0.000 1.019 68 V HN 0.384 nan 8.190 nan 0.000 0.468 69 L N 7.465 128.666 121.223 -0.036 0.000 2.259 69 L HA 0.561 4.903 4.340 0.004 0.000 0.288 69 L C -0.556 176.284 176.870 -0.050 0.000 1.051 69 L CA 0.189 55.008 54.840 -0.036 0.000 0.824 69 L CB 0.820 42.854 42.059 -0.041 0.000 1.206 69 L HN 0.458 nan 8.230 nan 0.000 0.429 70 L N 4.013 125.208 121.223 -0.047 0.000 2.322 70 L HA 0.756 5.099 4.340 0.004 0.000 0.279 70 L C 0.146 176.971 176.870 -0.074 0.000 1.036 70 L CA 0.049 54.856 54.840 -0.055 0.000 0.807 70 L CB 1.807 43.843 42.059 -0.039 0.000 1.226 70 L HN 0.604 nan 8.230 nan 0.000 0.433 71 S N 2.534 118.176 115.700 -0.098 0.000 2.533 71 S HA 0.734 5.207 4.470 0.004 0.000 0.271 71 S C -2.935 171.551 174.600 -0.191 0.000 1.143 71 S CA -1.145 56.966 58.200 -0.148 0.000 0.891 71 S CB 2.052 65.166 63.200 -0.144 0.000 1.105 71 S HN 0.305 nan 8.310 nan 0.000 0.468 72 P HA 0.247 nan 4.420 nan 0.000 0.276 72 P C -1.108 175.953 177.300 -0.398 0.000 1.244 72 P CA -0.287 62.598 63.100 -0.359 0.000 0.801 72 P CB 0.386 31.752 31.700 -0.558 0.000 1.006 73 E N 1.724 121.796 120.200 -0.213 0.000 2.052 73 E HA 0.151 4.503 4.350 0.004 0.000 0.283 73 E C -1.108 175.500 176.600 0.013 0.000 1.071 73 E CA -0.375 55.958 56.400 -0.111 0.000 0.851 73 E CB -0.173 29.507 29.700 -0.033 0.000 1.066 73 E HN 0.398 nan 8.360 nan 0.000 0.396 74 Y N 3.975 124.222 120.300 -0.088 0.000 2.342 74 Y HA 0.164 4.717 4.550 0.004 0.000 0.338 74 Y C -0.011 175.815 175.900 -0.123 0.000 0.965 74 Y CA -1.459 56.523 58.100 -0.197 0.000 1.159 74 Y CB 0.865 39.225 38.460 -0.166 0.000 1.157 74 Y HN 0.639 nan 8.280 nan 0.000 0.486 75 H N 1.337 120.500 119.070 0.155 0.000 2.677 75 H HA -0.185 4.374 4.556 0.004 0.000 0.321 75 H C 0.552 175.916 175.328 0.059 0.000 1.171 75 H CA 0.554 56.649 56.048 0.079 0.000 1.139 75 H CB -1.729 28.069 29.762 0.060 0.000 1.515 75 H HN 0.849 nan 8.280 nan 0.000 0.423 76 S N -2.279 113.497 115.700 0.125 0.000 3.641 76 S HA -0.111 4.361 4.470 0.004 0.000 0.346 76 S C 1.045 175.678 174.600 0.056 0.000 1.074 76 S CA 1.175 59.418 58.200 0.073 0.000 1.026 76 S CB -0.996 62.243 63.200 0.066 0.000 0.908 76 S HN 1.312 nan 8.310 nan 0.000 0.479 77 G N -0.030 108.802 108.800 0.054 0.000 2.608 77 G HA2 0.625 4.587 3.960 0.004 0.000 0.291 77 G HA3 0.625 4.587 3.960 0.004 0.000 0.291 77 G C -0.469 174.425 174.900 -0.009 0.000 1.425 77 G CA -0.490 44.626 45.100 0.026 0.000 0.787 77 G HN 0.560 nan 8.290 nan 0.000 0.484 78 M N 0.520 120.099 119.600 -0.036 0.000 2.207 78 M HA 0.549 5.031 4.480 0.004 0.000 0.311 78 M C 0.825 177.087 176.300 -0.063 0.000 1.127 78 M CA -0.182 55.067 55.300 -0.084 0.000 1.181 78 M CB 0.720 33.275 32.600 -0.075 0.000 1.409 78 M HN 0.786 nan 8.290 nan 0.000 0.461 79 S N 1.288 116.898 115.700 -0.150 0.000 2.568 79 S HA 0.240 4.713 4.470 0.004 0.000 0.282 79 S C 1.116 175.763 174.600 0.078 0.000 1.338 79 S CA -0.374 57.803 58.200 -0.038 0.000 1.045 79 S CB 0.696 63.802 63.200 -0.157 0.000 0.873 79 S HN 0.930 nan 8.310 nan 0.000 0.516 80 G N 1.437 110.337 108.800 0.167 0.000 2.448 80 G HA2 0.016 3.979 3.960 0.004 0.000 0.219 80 G HA3 0.016 3.979 3.960 0.004 0.000 0.219 80 G C 1.482 176.450 174.900 0.113 0.000 1.127 80 G CA 0.639 45.814 45.100 0.125 0.000 0.766 80 G HN 1.090 nan 8.290 nan 0.000 0.552 81 A N 0.605 123.502 122.820 0.127 0.000 1.858 81 A HA 0.036 4.359 4.320 0.004 0.000 0.216 81 A C 2.338 179.988 177.584 0.111 0.000 1.190 81 A CA 1.689 53.801 52.037 0.126 0.000 0.617 81 A CB -0.523 18.552 19.000 0.125 0.000 0.827 81 A HN 0.439 nan 8.150 nan 0.000 0.443 82 L N -0.338 120.924 121.223 0.064 0.000 2.046 82 L HA -0.109 4.233 4.340 0.004 0.000 0.208 82 L C 2.240 179.138 176.870 0.046 0.000 1.077 82 L CA 2.701 57.567 54.840 0.043 0.000 0.747 82 L CB -0.595 41.457 42.059 -0.012 0.000 0.896 82 L HN 0.328 nan 8.230 nan 0.000 0.432 83 K N -0.003 120.415 120.400 0.030 0.000 2.097 83 K HA -0.211 4.111 4.320 0.004 0.000 0.206 83 K C 2.021 178.634 176.600 0.021 0.000 1.049 83 K CA 1.690 57.980 56.287 0.006 0.000 0.933 83 K CB -0.568 31.932 32.500 -0.001 0.000 0.717 83 K HN 0.480 nan 8.250 nan 0.000 0.442 84 N N -0.033 118.713 118.700 0.076 0.000 2.084 84 N HA -0.115 4.627 4.740 0.004 0.000 0.190 84 N C 1.477 177.129 175.510 0.236 0.000 1.030 84 N CA 1.773 54.894 53.050 0.118 0.000 0.849 84 N CB -0.394 38.206 38.487 0.189 0.000 1.012 84 N HN 0.252 nan 8.380 nan 0.000 0.423 85 A N 0.539 123.535 122.820 0.293 0.000 1.902 85 A HA -0.069 4.254 4.320 0.004 0.000 0.217 85 A C 2.280 180.060 177.584 0.327 0.000 1.181 85 A CA 1.160 53.434 52.037 0.396 0.000 0.623 85 A CB -0.869 18.278 19.000 0.245 0.000 0.818 85 A HN 0.387 nan 8.150 nan 0.000 0.443 86 L N -0.516 120.802 121.223 0.158 0.000 2.201 86 L HA -0.159 4.184 4.340 0.004 0.000 0.212 86 L C 1.634 178.505 176.870 0.003 0.000 1.105 86 L CA 1.078 55.975 54.840 0.095 0.000 0.775 86 L CB -0.636 41.410 42.059 -0.022 0.000 0.913 86 L HN 0.271 nan 8.230 nan 0.000 0.440 87 D N -0.105 120.216 120.400 -0.131 0.000 2.264 87 D HA -0.136 4.506 4.640 0.004 0.000 0.208 87 D C 1.938 177.848 176.300 -0.650 0.000 0.966 87 D CA 1.192 54.905 54.000 -0.479 0.000 0.864 87 D CB -0.054 40.341 40.800 -0.675 0.000 0.933 87 D HN 0.280 nan 8.370 nan 0.000 0.499 88 F N 0.192 120.045 119.950 -0.162 0.000 2.558 88 F HA 0.085 4.614 4.527 0.003 0.000 0.298 88 F C 1.373 177.187 175.800 0.023 0.000 1.119 88 F CA 0.293 58.296 58.000 0.005 0.000 1.451 88 F CB 0.175 39.255 39.000 0.134 0.000 1.091 88 F HN -0.159 nan 8.300 nan 0.000 0.563 89 L N -1.525 119.807 121.223 0.182 0.000 2.421 89 L HA 0.616 4.959 4.340 0.004 0.000 0.267 89 L C 0.295 177.249 176.870 0.139 0.000 1.036 89 L CA -0.721 54.233 54.840 0.189 0.000 0.829 89 L CB 1.385 43.630 42.059 0.310 0.000 1.437 89 L HN -0.080 nan 8.230 nan 0.000 0.488 90 S N -2.344 113.469 115.700 0.188 0.000 2.724 90 S HA 0.142 4.614 4.470 0.004 0.000 0.278 90 S C 0.349 175.074 174.600 0.209 0.000 1.190 90 S CA 0.017 58.305 58.200 0.146 0.000 0.860 90 S CB 0.872 64.115 63.200 0.070 0.000 1.206 90 S HN 0.626 nan 8.310 nan 0.000 0.507 91 S N -0.242 115.535 115.700 0.128 0.000 2.469 91 S HA -0.125 4.348 4.470 0.004 0.000 0.238 91 S C 1.429 176.053 174.600 0.040 0.000 0.998 91 S CA 1.361 59.627 58.200 0.110 0.000 0.957 91 S CB -0.806 62.419 63.200 0.041 0.000 0.764 91 S HN 0.810 nan 8.310 nan 0.000 0.514 92 E N 1.054 121.269 120.200 0.024 0.000 2.153 92 E HA -0.229 4.123 4.350 0.004 0.000 0.194 92 E C 1.784 178.359 176.600 -0.040 0.000 0.988 92 E CA 1.324 57.716 56.400 -0.013 0.000 0.811 92 E CB -0.101 29.598 29.700 -0.002 0.000 0.746 92 E HN 0.633 nan 8.360 nan 0.000 0.466 93 Q N -1.430 118.332 119.800 -0.064 0.000 2.391 93 Q HA 0.152 4.495 4.340 0.004 0.000 0.211 93 Q C 0.884 176.682 176.000 -0.338 0.000 0.908 93 Q CA 0.597 56.257 55.803 -0.238 0.000 0.920 93 Q CB 0.321 28.828 28.738 -0.386 0.000 1.056 93 Q HN 0.292 nan 8.270 nan 0.000 0.523 94 F N 0.169 120.116 119.950 -0.005 0.000 2.727 94 F HA 0.236 4.764 4.527 0.003 0.000 0.302 94 F C 0.583 176.390 175.800 0.012 0.000 1.107 94 F CA -0.566 57.437 58.000 0.006 0.000 1.277 94 F CB 0.665 39.668 39.000 0.006 0.000 1.079 94 F HN -0.229 nan 8.300 nan 0.000 0.594 95 K N 0.938 121.404 120.400 0.111 0.000 2.473 95 K HA -0.179 4.143 4.320 0.004 0.000 0.277 95 K C -0.371 176.264 176.600 0.058 0.000 1.052 95 K CA 0.434 56.690 56.287 -0.052 0.000 1.114 95 K CB -0.173 32.153 32.500 -0.290 0.000 0.869 95 K HN 0.225 nan 8.250 nan 0.000 0.481 96 Y N -0.143 120.284 120.300 0.211 0.000 4.753 96 Y HA -0.319 4.231 4.550 -0.000 0.000 0.232 96 Y C 0.183 176.160 175.900 0.129 0.000 1.029 96 Y CA 1.140 59.339 58.100 0.166 0.000 1.996 96 Y CB -1.847 36.680 38.460 0.111 0.000 1.602 96 Y HN 0.623 nan 8.280 nan 0.000 0.621 97 K N 2.304 122.859 120.400 0.258 0.000 2.349 97 K HA 0.265 4.587 4.320 0.004 0.000 0.288 97 K C -2.541 174.160 176.600 0.168 0.000 1.058 97 K CA -1.617 54.785 56.287 0.191 0.000 0.953 97 K CB 0.696 33.298 32.500 0.170 0.000 0.997 97 K HN -0.169 nan 8.250 nan 0.000 0.477 98 P HA -0.032 nan 4.420 nan 0.000 0.262 98 P C -1.279 176.047 177.300 0.043 0.000 1.199 98 P CA -0.130 63.022 63.100 0.087 0.000 0.763 98 P CB 0.724 32.484 31.700 0.100 0.000 0.790 99 V N 3.523 123.432 119.914 -0.008 0.000 2.577 99 V HA 0.657 4.780 4.120 0.004 0.000 0.303 99 V C -0.053 175.985 176.094 -0.094 0.000 1.042 99 V CA -0.833 61.452 62.300 -0.024 0.000 0.872 99 V CB 1.969 33.792 31.823 -0.000 0.000 0.998 99 V HN 0.551 nan 8.190 nan 0.000 0.423 100 A N 5.983 128.749 122.820 -0.091 0.000 2.304 100 A HA 0.894 5.217 4.320 0.004 0.000 0.323 100 A C -0.789 176.740 177.584 -0.092 0.000 1.195 100 A CA -0.499 51.469 52.037 -0.115 0.000 0.826 100 A CB 0.717 19.646 19.000 -0.118 0.000 1.184 100 A HN 0.804 nan 8.150 nan 0.000 0.496 101 L N 2.462 123.627 121.223 -0.097 0.000 2.325 101 L HA 0.667 5.010 4.340 0.004 0.000 0.279 101 L C -0.438 176.386 176.870 -0.077 0.000 1.054 101 L CA -0.474 54.315 54.840 -0.084 0.000 0.804 101 L CB 1.441 43.447 42.059 -0.088 0.000 1.200 101 L HN 0.708 nan 8.230 nan 0.000 0.436 102 L N 2.735 123.917 121.223 -0.069 0.000 2.470 102 L HA 0.804 5.146 4.340 0.004 0.000 0.268 102 L C -1.071 175.761 176.870 -0.064 0.000 0.964 102 L CA -0.239 54.563 54.840 -0.063 0.000 0.839 102 L CB 1.832 43.859 42.059 -0.054 0.000 1.276 102 L HN 0.741 nan 8.230 nan 0.000 0.403 103 A N 4.554 127.337 122.820 -0.062 0.000 2.355 103 A HA 0.787 5.109 4.320 0.004 0.000 0.317 103 A C -1.304 176.250 177.584 -0.050 0.000 1.094 103 A CA -0.502 51.495 52.037 -0.065 0.000 0.764 103 A CB 1.885 20.847 19.000 -0.063 0.000 1.230 103 A HN 0.410 nan 8.150 nan 0.000 0.448 104 V N 1.976 121.855 119.914 -0.058 0.000 2.347 104 V HA 0.664 4.786 4.120 0.004 0.000 0.280 104 V C 0.488 176.565 176.094 -0.029 0.000 1.021 104 V CA -0.019 62.263 62.300 -0.030 0.000 0.847 104 V CB 0.890 32.696 31.823 -0.029 0.000 0.990 104 V HN 1.197 nan 8.190 nan 0.000 0.444 105 A N 3.447 126.268 122.820 0.002 0.000 2.384 105 A HA 0.856 5.178 4.320 0.004 0.000 0.312 105 A C 0.947 178.545 177.584 0.022 0.000 1.113 105 A CA 0.094 52.137 52.037 0.009 0.000 0.779 105 A CB 1.848 20.853 19.000 0.009 0.000 1.307 105 A HN 0.861 nan 8.150 nan 0.000 0.436 106 G N 0.326 109.142 108.800 0.026 0.000 2.720 106 G HA2 0.410 4.373 3.960 0.004 0.000 0.204 106 G HA3 0.410 4.373 3.960 0.004 0.000 0.204 106 G C 0.788 175.698 174.900 0.016 0.000 1.113 106 G CA 0.745 45.859 45.100 0.023 0.000 0.805 106 G HN 1.178 nan 8.290 nan 0.000 0.536 107 G N -0.331 108.481 108.800 0.020 0.000 2.634 107 G HA2 0.398 4.360 3.960 0.004 0.000 0.255 107 G HA3 0.398 4.360 3.960 0.004 0.000 0.255 107 G C 1.245 176.153 174.900 0.013 0.000 1.205 107 G CA 0.284 45.394 45.100 0.017 0.000 0.884 107 G HN 0.299 nan 8.290 nan 0.000 0.549 108 G N -0.467 108.340 108.800 0.011 0.000 2.421 108 G HA2 -0.148 3.814 3.960 0.004 0.000 0.216 108 G HA3 -0.148 3.814 3.960 0.004 0.000 0.216 108 G C 0.901 175.807 174.900 0.011 0.000 1.171 108 G CA 0.847 45.952 45.100 0.008 0.000 0.775 108 G HN 0.513 nan 8.290 nan 0.000 0.543 109 D N 1.564 121.972 120.400 0.013 0.000 2.504 109 D HA 0.321 4.963 4.640 0.004 0.000 0.243 109 D C 1.690 177.998 176.300 0.013 0.000 1.203 109 D CA 0.758 54.766 54.000 0.012 0.000 0.847 109 D CB -0.500 40.307 40.800 0.012 0.000 0.973 109 D HN 0.400 nan 8.370 nan 0.000 0.490 110 G N 0.442 109.251 108.800 0.015 0.000 2.606 110 G HA2 -0.201 3.761 3.960 0.004 0.000 0.285 110 G HA3 -0.201 3.761 3.960 0.004 0.000 0.285 110 G C 0.697 175.602 174.900 0.008 0.000 1.311 110 G CA -0.176 44.933 45.100 0.015 0.000 0.922 110 G HN 0.464 nan 8.290 nan 0.000 0.559 111 G N -1.506 107.294 108.800 0.000 0.000 4.331 111 G HA2 0.501 4.463 3.960 0.004 0.000 0.299 111 G HA3 0.501 4.463 3.960 0.004 0.000 0.299 111 G C 1.235 176.123 174.900 -0.020 0.000 1.158 111 G CA 0.495 45.588 45.100 -0.012 0.000 0.916 111 G HN 0.512 nan 8.290 nan 0.000 0.553 112 I N 0.767 121.329 120.570 -0.014 0.000 2.286 112 I HA -0.142 4.031 4.170 0.004 0.000 0.248 112 I C 2.136 178.240 176.117 -0.021 0.000 1.115 112 I CA 0.848 62.137 61.300 -0.019 0.000 1.392 112 I CB -0.416 37.576 38.000 -0.013 0.000 1.065 112 I HN 0.180 nan 8.210 nan 0.000 0.418 113 N N 1.177 119.869 118.700 -0.013 0.000 2.120 113 N HA -0.113 4.630 4.740 0.004 0.000 0.188 113 N C 1.928 177.425 175.510 -0.021 0.000 1.024 113 N CA 1.614 54.657 53.050 -0.011 0.000 0.852 113 N CB -0.151 38.338 38.487 0.003 0.000 1.003 113 N HN 0.343 nan 8.380 nan 0.000 0.424 114 A N 1.334 124.138 122.820 -0.027 0.000 1.902 114 A HA -0.056 4.266 4.320 0.004 0.000 0.217 114 A C 2.427 179.977 177.584 -0.055 0.000 1.181 114 A CA 0.883 52.892 52.037 -0.045 0.000 0.623 114 A CB -0.699 18.263 19.000 -0.063 0.000 0.818 114 A HN 0.204 nan 8.150 nan 0.000 0.443 115 L N -0.348 120.843 121.223 -0.052 0.000 2.017 115 L HA -0.214 4.128 4.340 0.004 0.000 0.208 115 L C 2.368 179.203 176.870 -0.059 0.000 1.073 115 L CA 1.367 56.172 54.840 -0.059 0.000 0.745 115 L CB -0.707 41.319 42.059 -0.054 0.000 0.894 115 L HN 0.367 nan 8.230 nan 0.000 0.432 116 N N 0.142 118.813 118.700 -0.049 0.000 2.084 116 N HA -0.227 4.516 4.740 0.004 0.000 0.190 116 N C 1.553 177.031 175.510 -0.054 0.000 1.030 116 N CA 1.484 54.506 53.050 -0.048 0.000 0.849 116 N CB -0.721 37.744 38.487 -0.036 0.000 1.012 116 N HN 0.385 nan 8.380 nan 0.000 0.423 117 N N 0.398 119.069 118.700 -0.048 0.000 2.061 117 N HA -0.159 4.583 4.740 0.004 0.000 0.193 117 N C 1.596 177.064 175.510 -0.071 0.000 1.030 117 N CA 1.247 54.266 53.050 -0.051 0.000 0.856 117 N CB 0.002 38.466 38.487 -0.039 0.000 1.023 117 N HN 0.181 nan 8.380 nan 0.000 0.424 118 M N 0.048 119.600 119.600 -0.079 0.000 2.200 118 M HA -0.089 4.394 4.480 0.004 0.000 0.265 118 M C 2.431 178.662 176.300 -0.114 0.000 1.066 118 M CA 1.053 56.293 55.300 -0.100 0.000 1.127 118 M CB -0.189 32.352 32.600 -0.097 0.000 1.379 118 M HN 0.133 nan 8.290 nan 0.000 0.420 119 R N 0.029 120.470 120.500 -0.098 0.000 2.081 119 R HA -0.118 4.225 4.340 0.004 0.000 0.235 119 R C 1.906 178.144 176.300 -0.104 0.000 1.131 119 R CA 1.895 57.935 56.100 -0.100 0.000 0.960 119 R CB -0.232 30.018 30.300 -0.084 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 T N 0.626 115.125 114.554 -0.092 0.000 2.737 120 T HA -0.121 4.231 4.350 0.004 0.000 0.265 120 T C 1.830 176.466 174.700 -0.106 0.000 1.038 120 T CA 1.570 63.617 62.100 -0.088 0.000 1.144 120 T CB -0.229 68.597 68.868 -0.070 0.000 0.866 120 T HN 0.332 nan 8.240 nan 0.000 0.434 121 V N -0.303 119.541 119.914 -0.117 0.000 2.453 121 V HA -0.075 4.047 4.120 0.004 0.000 0.247 121 V C 2.346 178.323 176.094 -0.196 0.000 1.048 121 V CA 1.133 63.348 62.300 -0.142 0.000 1.049 121 V CB -0.858 30.880 31.823 -0.141 0.000 0.672 121 V HN 0.230 nan 8.190 nan 0.000 0.457 122 M N 1.651 121.120 119.600 -0.219 0.000 2.117 122 M HA -0.078 4.404 4.480 0.004 0.000 0.262 122 M C 2.466 178.647 176.300 -0.199 0.000 1.065 122 M CA 2.604 57.734 55.300 -0.283 0.000 1.114 122 M CB -1.285 31.170 32.600 -0.243 0.000 1.361 122 M HN 0.675 nan 8.290 nan 0.000 0.408 123 R N 0.477 120.885 120.500 -0.153 0.000 2.148 123 R HA 0.003 4.345 4.340 0.004 0.000 0.227 123 R C 2.033 178.242 176.300 -0.152 0.000 1.103 123 R CA 1.873 57.885 56.100 -0.147 0.000 0.983 123 R CB -1.501 28.717 30.300 -0.137 0.000 0.874 123 R HN 0.315 nan 8.270 nan 0.000 0.451 124 G N 0.508 109.229 108.800 -0.131 0.000 2.443 124 G HA2 -0.162 3.800 3.960 0.004 0.000 0.219 124 G HA3 -0.162 3.800 3.960 0.004 0.000 0.219 124 G C 1.137 176.001 174.900 -0.061 0.000 1.131 124 G CA 0.844 45.885 45.100 -0.100 0.000 0.775 124 G HN 0.366 nan 8.290 nan 0.000 0.547 125 V N -4.617 115.250 119.914 -0.078 0.000 3.421 125 V HA 0.429 4.551 4.120 0.004 0.000 0.316 125 V C 0.927 177.098 176.094 0.129 0.000 1.347 125 V CA -0.603 61.701 62.300 0.007 0.000 1.183 125 V CB -1.239 30.550 31.823 -0.057 0.000 1.092 125 V HN 0.349 nan 8.190 nan 0.000 0.433 126 Y N -0.300 119.950 120.300 -0.083 0.000 4.569 126 Y HA -0.238 4.316 4.550 0.007 0.000 0.237 126 Y C 1.091 176.947 175.900 -0.073 0.000 1.090 126 Y CA -0.018 58.019 58.100 -0.105 0.000 2.052 126 Y CB -1.437 36.920 38.460 -0.173 0.000 1.621 126 Y HN 0.739 nan 8.280 nan 0.000 0.682 127 A N 0.917 123.788 122.820 0.084 0.000 2.366 127 A HA 0.462 4.784 4.320 0.004 0.000 0.249 127 A C 0.554 178.192 177.584 0.090 0.000 1.084 127 A CA 0.216 52.322 52.037 0.116 0.000 0.794 127 A CB 0.219 19.241 19.000 0.038 0.000 1.034 127 A HN 0.445 nan 8.150 nan 0.000 0.491 128 N N 1.438 120.222 118.700 0.139 0.000 2.918 128 N HA 0.292 5.034 4.740 0.004 0.000 0.247 128 N C -0.976 174.539 175.510 0.008 0.000 1.117 128 N CA -0.211 52.911 53.050 0.119 0.000 1.005 128 N CB 0.072 38.687 38.487 0.213 0.000 1.297 128 N HN 0.259 nan 8.380 nan 0.000 0.513 129 V N 5.191 125.076 119.914 -0.049 0.000 2.439 129 V HA 0.137 4.259 4.120 0.004 0.000 0.271 129 V C 1.300 177.268 176.094 -0.210 0.000 1.040 129 V CA -0.732 61.497 62.300 -0.119 0.000 1.002 129 V CB -0.297 31.461 31.823 -0.109 0.000 1.000 129 V HN 0.489 nan 8.190 nan 0.000 0.477 130 I N 4.164 124.520 120.570 -0.357 0.000 2.938 130 I HA 0.257 4.429 4.170 0.004 0.000 0.285 130 I C -1.450 174.457 176.117 -0.350 0.000 1.182 130 I CA -1.341 59.579 61.300 -0.633 0.000 1.388 130 I CB 0.292 37.763 38.000 -0.881 0.000 1.390 130 I HN 0.340 nan 8.210 nan 0.000 0.600 131 P HA -0.156 nan 4.420 nan 0.000 0.214 131 P C -0.007 177.227 177.300 -0.110 0.000 1.163 131 P CA 1.250 64.275 63.100 -0.125 0.000 0.883 131 P CB 0.022 31.699 31.700 -0.039 0.000 0.788 132 K N 1.319 121.649 120.400 -0.116 0.000 2.447 132 K HA -0.006 4.317 4.320 0.004 0.000 0.281 132 K C 0.159 176.700 176.600 -0.097 0.000 1.031 132 K CA 0.215 56.452 56.287 -0.084 0.000 1.019 132 K CB -0.030 32.431 32.500 -0.065 0.000 0.918 132 K HN 0.188 nan 8.250 nan 0.000 0.476 133 Q N 3.239 122.993 119.800 -0.076 0.000 2.451 133 Q HA 0.575 4.918 4.340 0.004 0.000 0.281 133 Q C -1.637 174.323 176.000 -0.067 0.000 1.099 133 Q CA -1.263 54.495 55.803 -0.076 0.000 0.806 133 Q CB 1.627 30.321 28.738 -0.072 0.000 1.419 133 Q HN 0.380 nan 8.270 nan 0.000 0.427 134 L N 1.248 122.429 121.223 -0.069 0.000 2.410 134 L HA 0.550 4.892 4.340 0.004 0.000 0.270 134 L C -1.514 175.315 176.870 -0.069 0.000 0.983 134 L CA -0.686 54.110 54.840 -0.074 0.000 0.822 134 L CB 2.524 44.534 42.059 -0.081 0.000 1.285 134 L HN 0.674 nan 8.230 nan 0.000 0.409 135 V N 5.654 125.527 119.914 -0.068 0.000 2.357 135 V HA 0.481 4.604 4.120 0.004 0.000 0.284 135 V C -0.382 175.680 176.094 -0.052 0.000 1.018 135 V CA -0.548 61.726 62.300 -0.044 0.000 0.841 135 V CB 1.506 33.319 31.823 -0.016 0.000 0.991 135 V HN 0.479 nan 8.190 nan 0.000 0.437 136 L N 6.290 127.501 121.223 -0.019 0.000 2.334 136 L HA 0.623 4.966 4.340 0.004 0.000 0.275 136 L C 0.270 177.252 176.870 0.187 0.000 1.036 136 L CA 0.086 54.963 54.840 0.062 0.000 0.807 136 L CB 1.524 43.590 42.059 0.013 0.000 1.231 136 L HN 0.551 nan 8.230 nan 0.000 0.438 137 K N 2.646 123.292 120.400 0.409 0.000 2.352 137 K HA 0.499 4.821 4.320 0.004 0.000 0.240 137 K C -2.059 174.554 176.600 0.022 0.000 1.017 137 K CA -1.669 54.692 56.287 0.125 0.000 0.851 137 K CB 0.988 33.508 32.500 0.034 0.000 1.261 137 K HN 0.102 nan 8.250 nan 0.000 0.451 138 P HA -0.202 nan 4.420 nan 0.000 0.217 138 P C 1.440 178.688 177.300 -0.087 0.000 1.148 138 P CA 0.807 63.885 63.100 -0.036 0.000 0.834 138 P CB 0.210 31.891 31.700 -0.031 0.000 0.783 139 V N -0.870 118.927 119.914 -0.196 0.000 2.720 139 V HA -0.228 3.895 4.120 0.004 0.000 0.256 139 V C 1.551 177.489 176.094 -0.261 0.000 1.082 139 V CA 1.965 64.112 62.300 -0.256 0.000 1.101 139 V CB -1.157 30.459 31.823 -0.344 0.000 0.693 139 V HN 0.255 nan 8.190 nan 0.000 0.479 140 H N -0.939 118.111 119.070 -0.032 0.000 2.539 140 H HA 0.317 4.875 4.556 0.004 0.000 0.267 140 H C 0.064 175.354 175.328 -0.063 0.000 0.982 140 H CA -0.176 55.843 56.048 -0.048 0.000 1.146 140 H CB 0.349 30.082 29.762 -0.047 0.000 1.382 140 H HN 0.260 nan 8.280 nan 0.000 0.577 141 I N 1.367 121.953 120.570 0.028 0.000 2.389 141 I HA 0.081 4.253 4.170 0.004 0.000 0.288 141 I C -0.342 175.767 176.117 -0.012 0.000 0.999 141 I CA -0.751 60.550 61.300 0.003 0.000 1.129 141 I CB 1.581 39.589 38.000 0.013 0.000 1.288 141 I HN 0.093 nan 8.210 nan 0.000 0.444 142 D N 6.582 126.970 120.400 -0.019 0.000 2.499 142 D HA 0.210 4.852 4.640 0.004 0.000 0.225 142 D C 1.067 177.366 176.300 -0.001 0.000 1.124 142 D CA -0.304 53.688 54.000 -0.014 0.000 0.938 142 D CB 1.048 41.835 40.800 -0.021 0.000 1.014 142 D HN 0.244 nan 8.370 nan 0.000 0.517 143 V N 3.198 123.116 119.914 0.007 0.000 2.332 143 V HA -0.208 3.914 4.120 0.004 0.000 0.248 143 V C 2.161 178.267 176.094 0.019 0.000 1.055 143 V CA 1.419 63.730 62.300 0.019 0.000 1.038 143 V CB -0.251 31.587 31.823 0.025 0.000 0.651 143 V HN 0.470 nan 8.190 nan 0.000 0.450 144 E N 0.365 120.573 120.200 0.013 0.000 2.204 144 E HA -0.153 4.199 4.350 0.004 0.000 0.195 144 E C 1.578 178.187 176.600 0.014 0.000 0.990 144 E CA 0.908 57.315 56.400 0.013 0.000 0.821 144 E CB -0.401 29.303 29.700 0.008 0.000 0.750 144 E HN 0.593 nan 8.360 nan 0.000 0.477 145 N N -0.209 118.499 118.700 0.013 0.000 2.230 145 N HA 0.169 4.912 4.740 0.004 0.000 0.202 145 N C 0.024 175.548 175.510 0.024 0.000 1.119 145 N CA 0.616 53.676 53.050 0.016 0.000 0.851 145 N CB 0.872 39.366 38.487 0.010 0.000 0.990 145 N HN 0.030 nan 8.380 nan 0.000 0.497 146 A N 0.251 123.087 122.820 0.026 0.000 2.745 146 A HA -0.184 4.139 4.320 0.004 0.000 0.296 146 A C 0.529 178.139 177.584 0.043 0.000 1.500 146 A CA 1.639 53.698 52.037 0.036 0.000 0.766 146 A CB -2.055 16.970 19.000 0.041 0.000 1.030 146 A HN 0.331 nan 8.150 nan 0.000 0.489 147 T N -2.339 112.228 114.554 0.022 0.000 2.762 147 T HA 0.609 4.962 4.350 0.004 0.000 0.301 147 T C 0.068 174.723 174.700 -0.075 0.000 1.299 147 T CA 0.253 62.356 62.100 0.005 0.000 1.005 147 T CB 1.237 70.119 68.868 0.024 0.000 1.377 147 T HN 1.785 nan 8.240 nan 0.000 0.504 148 V N 1.240 121.019 119.914 -0.225 0.000 2.953 148 V HA 0.902 5.025 4.120 0.004 0.000 0.304 148 V C 0.676 176.648 176.094 -0.202 0.000 1.073 148 V CA -0.384 61.758 62.300 -0.264 0.000 1.064 148 V CB 0.256 31.779 31.823 -0.499 0.000 1.047 148 V HN 1.150 nan 8.190 nan 0.000 0.478 149 A N 1.903 124.658 122.820 -0.108 0.000 2.332 149 A HA 0.411 4.733 4.320 0.004 0.000 0.258 149 A C 1.133 178.676 177.584 -0.067 0.000 1.087 149 A CA -0.293 51.708 52.037 -0.060 0.000 0.802 149 A CB 0.149 19.142 19.000 -0.011 0.000 1.042 149 A HN 0.974 nan 8.150 nan 0.000 0.489 150 E N 1.164 121.342 120.200 -0.037 0.000 2.160 150 E HA -0.212 4.140 4.350 0.004 0.000 0.195 150 E C 1.480 178.079 176.600 -0.002 0.000 0.991 150 E CA 1.648 58.035 56.400 -0.021 0.000 0.810 150 E CB -0.308 29.390 29.700 -0.005 0.000 0.742 150 E HN 0.855 nan 8.360 nan 0.000 0.466 151 N N 0.749 119.463 118.700 0.024 0.000 2.443 151 N HA -0.151 4.591 4.740 0.004 0.000 0.184 151 N C 1.490 177.033 175.510 0.054 0.000 1.037 151 N CA 0.707 53.791 53.050 0.058 0.000 0.896 151 N CB -0.214 38.332 38.487 0.098 0.000 0.959 151 N HN 0.161 nan 8.380 nan 0.000 0.442 152 I N -0.736 119.843 120.570 0.016 0.000 4.181 152 I HA 0.180 4.352 4.170 0.004 0.000 0.331 152 I C 1.481 177.561 176.117 -0.062 0.000 1.312 152 I CA -0.023 61.231 61.300 -0.078 0.000 1.146 152 I CB 0.124 38.032 38.000 -0.153 0.000 1.074 152 I HN -0.071 nan 8.210 nan 0.000 0.402 153 K N 0.297 120.675 120.400 -0.038 0.000 2.097 153 K HA -0.228 4.095 4.320 0.004 0.000 0.206 153 K C 1.861 178.506 176.600 0.074 0.000 1.049 153 K CA 1.613 57.915 56.287 0.024 0.000 0.933 153 K CB -0.032 32.492 32.500 0.039 0.000 0.717 153 K HN 0.182 nan 8.250 nan 0.000 0.442 154 E N 0.961 121.185 120.200 0.041 0.000 2.077 154 E HA -0.119 4.233 4.350 0.004 0.000 0.193 154 E C 1.822 178.441 176.600 0.032 0.000 0.989 154 E CA 1.583 58.008 56.400 0.043 0.000 0.800 154 E CB -0.055 29.662 29.700 0.027 0.000 0.746 154 E HN 0.074 nan 8.360 nan 0.000 0.452 155 S N -0.057 115.644 115.700 0.001 0.000 2.356 155 S HA -0.104 4.368 4.470 0.004 0.000 0.223 155 S C 1.978 176.575 174.600 -0.005 0.000 1.032 155 S CA 1.246 59.433 58.200 -0.021 0.000 1.005 155 S CB -0.328 62.828 63.200 -0.073 0.000 0.867 155 S HN 0.301 nan 8.310 nan 0.000 0.449 156 I N 1.552 122.135 120.570 0.021 0.000 2.208 156 I HA -0.245 3.928 4.170 0.004 0.000 0.245 156 I C 2.552 178.713 176.117 0.074 0.000 1.097 156 I CA 1.303 62.639 61.300 0.060 0.000 1.363 156 I CB -0.357 37.741 38.000 0.163 0.000 1.051 156 I HN 0.291 nan 8.210 nan 0.000 0.413 157 K N 1.452 121.934 120.400 0.137 0.000 2.032 157 K HA -0.243 4.079 4.320 0.004 0.000 0.209 157 K C 1.930 178.567 176.600 0.061 0.000 1.048 157 K CA 1.878 58.264 56.287 0.165 0.000 0.927 157 K CB -0.076 32.527 32.500 0.172 0.000 0.712 157 K HN 0.338 nan 8.250 nan 0.000 0.441 158 E N 0.491 120.714 120.200 0.038 0.000 2.077 158 E HA -0.215 4.138 4.350 0.004 0.000 0.193 158 E C 2.062 178.654 176.600 -0.012 0.000 0.989 158 E CA 1.171 57.580 56.400 0.016 0.000 0.800 158 E CB -0.148 29.559 29.700 0.012 0.000 0.746 158 E HN 0.235 nan 8.360 nan 0.000 0.452 159 L N 0.707 121.910 121.223 -0.034 0.000 2.017 159 L HA -0.167 4.176 4.340 0.004 0.000 0.208 159 L C 2.213 179.022 176.870 -0.101 0.000 1.073 159 L CA 1.437 56.238 54.840 -0.065 0.000 0.745 159 L CB -0.249 41.767 42.059 -0.071 0.000 0.894 159 L HN -0.055 nan 8.230 nan 0.000 0.432 160 V N -0.447 119.370 119.914 -0.161 0.000 2.427 160 V HA -0.220 3.903 4.120 0.004 0.000 0.248 160 V C 2.459 178.449 176.094 -0.173 0.000 1.051 160 V CA 1.798 63.930 62.300 -0.280 0.000 1.048 160 V CB -0.655 30.750 31.823 -0.698 0.000 0.666 160 V HN 0.491 nan 8.190 nan 0.000 0.456 161 E N 0.017 120.166 120.200 -0.085 0.000 2.072 161 E HA -0.258 4.094 4.350 0.004 0.000 0.191 161 E C 2.253 178.870 176.600 0.029 0.000 0.985 161 E CA 1.339 57.734 56.400 -0.009 0.000 0.801 161 E CB -0.056 29.661 29.700 0.028 0.000 0.750 161 E HN 0.720 nan 8.360 nan 0.000 0.452 162 E N 0.888 121.111 120.200 0.039 0.000 2.072 162 E HA -0.206 4.146 4.350 0.004 0.000 0.191 162 E C 2.179 178.881 176.600 0.171 0.000 0.985 162 E CA 0.560 57.034 56.400 0.124 0.000 0.801 162 E CB 0.012 29.766 29.700 0.090 0.000 0.750 162 E HN 0.095 nan 8.360 nan 0.000 0.452 163 L N 0.808 122.046 121.223 0.026 0.000 2.012 163 L HA -0.169 4.174 4.340 0.004 0.000 0.210 163 L C 2.268 179.184 176.870 0.078 0.000 1.073 163 L CA 2.032 56.875 54.840 0.004 0.000 0.748 163 L CB -0.655 41.359 42.059 -0.074 0.000 0.891 163 L HN 0.034 nan 8.230 nan 0.000 0.431 164 S N -0.720 115.003 115.700 0.038 0.000 2.368 164 S HA -0.234 4.239 4.470 0.004 0.000 0.225 164 S C 1.937 176.584 174.600 0.077 0.000 1.030 164 S CA 1.714 59.940 58.200 0.042 0.000 0.999 164 S CB -0.424 62.786 63.200 0.016 0.000 0.844 164 S HN 0.574 nan 8.310 nan 0.000 0.459 165 M N 0.209 119.871 119.600 0.103 0.000 2.080 165 M HA -0.153 4.330 4.480 0.004 0.000 0.260 165 M C 1.557 177.887 176.300 0.050 0.000 1.068 165 M CA 1.786 57.126 55.300 0.066 0.000 1.109 165 M CB -0.275 32.364 32.600 0.066 0.000 1.342 165 M HN 0.276 nan 8.290 nan 0.000 0.405 166 F N 0.370 120.314 119.950 -0.010 0.000 2.171 166 F HA -0.119 4.410 4.527 0.003 0.000 0.300 166 F C 2.610 178.409 175.800 -0.002 0.000 1.090 166 F CA 1.493 59.490 58.000 -0.005 0.000 1.293 166 F CB -0.951 38.048 39.000 -0.001 0.000 1.013 166 F HN 0.255 nan 8.300 nan 0.000 0.486 167 A N -0.086 122.841 122.820 0.178 0.000 1.898 167 A HA -0.184 4.139 4.320 0.004 0.000 0.216 167 A C 2.251 179.867 177.584 0.054 0.000 1.181 167 A CA 1.496 53.594 52.037 0.100 0.000 0.620 167 A CB -0.532 18.510 19.000 0.070 0.000 0.819 167 A HN 0.302 nan 8.150 nan 0.000 0.442 168 K N -0.953 119.468 120.400 0.034 0.000 2.097 168 K HA 0.155 4.478 4.320 0.004 0.000 0.206 168 K C 0.752 177.347 176.600 -0.009 0.000 1.049 168 K CA 0.993 57.285 56.287 0.009 0.000 0.933 168 K CB -0.196 32.305 32.500 0.001 0.000 0.717 168 K HN 0.549 nan 8.250 nan 0.000 0.442 169 A N 0.000 122.803 122.820 -0.028 0.000 2.254 169 A HA 0.000 4.322 4.320 0.004 0.000 0.244 169 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 169 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486