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 2dxf_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETERTLVIIK PDAVVRGLIG EIISRFEKKG LKIVGMKMIW IDRELAEKHY DATA SEQUENCE EEHREKPFFK ALIDYITKTP VVVMVLEGRY AVEVVRKMAG ATDPKDAAPG DATA SEQUENCE TIRGDFGLEV SDAICNVIHA SDSKESAERE ISLFFKPEEL FEYPRAADWF DATA SEQUENCE YKK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.297 176.600 -0.504 0.000 1.382 6 E CA 0.000 56.050 56.400 -0.583 0.000 0.976 6 E CB 0.000 29.257 29.700 -0.739 0.000 0.812 7 T N 2.838 117.220 114.554 -0.287 0.000 2.853 7 T HA 0.194 4.544 4.350 -0.000 0.000 0.298 7 T C -0.133 174.469 174.700 -0.163 0.000 0.978 7 T CA 0.717 62.691 62.100 -0.210 0.000 1.152 7 T CB 0.634 69.411 68.868 -0.152 0.000 0.914 7 T HN 0.074 nan 8.240 nan 0.000 0.539 8 E N 2.294 122.411 120.200 -0.138 0.000 2.423 8 E HA 0.613 4.963 4.350 -0.000 0.000 0.269 8 E C -0.532 176.017 176.600 -0.085 0.000 0.948 8 E CA -1.188 55.157 56.400 -0.091 0.000 0.802 8 E CB 2.147 31.813 29.700 -0.057 0.000 1.339 8 E HN 0.367 nan 8.360 nan 0.000 0.445 9 R N 0.229 120.686 120.500 -0.070 0.000 2.670 9 R HA 0.574 4.914 4.340 -0.000 0.000 0.289 9 R C -0.916 175.345 176.300 -0.066 0.000 0.965 9 R CA -0.583 55.467 56.100 -0.083 0.000 0.899 9 R CB 2.331 32.578 30.300 -0.089 0.000 1.173 9 R HN 0.416 nan 8.270 nan 0.000 0.456 10 T N 1.936 116.438 114.554 -0.087 0.000 2.906 10 T HA 0.382 4.732 4.350 -0.000 0.000 0.295 10 T C -1.517 173.139 174.700 -0.073 0.000 1.075 10 T CA -0.675 61.386 62.100 -0.064 0.000 1.005 10 T CB 1.300 70.122 68.868 -0.078 0.000 1.136 10 T HN 0.214 nan 8.240 nan 0.000 0.498 11 L N 4.661 125.884 121.223 -0.001 0.000 2.295 11 L HA 0.769 5.109 4.340 -0.000 0.000 0.285 11 L C -1.208 175.685 176.870 0.039 0.000 1.035 11 L CA -0.480 54.385 54.840 0.042 0.000 0.806 11 L CB 1.239 43.404 42.059 0.178 0.000 1.214 11 L HN 0.499 nan 8.230 nan 0.000 0.426 12 V N 6.361 126.268 119.914 -0.011 0.000 2.656 12 V HA 0.503 4.622 4.120 -0.000 0.000 0.307 12 V C -0.019 176.088 176.094 0.022 0.000 1.051 12 V CA -0.572 61.727 62.300 -0.002 0.000 0.893 12 V CB 2.383 34.133 31.823 -0.121 0.000 0.999 12 V HN 0.583 nan 8.190 nan 0.000 0.426 13 I N 5.257 125.872 120.570 0.075 0.000 2.389 13 I HA 0.460 4.629 4.170 -0.000 0.000 0.288 13 I C -0.429 175.706 176.117 0.030 0.000 0.999 13 I CA -0.446 60.830 61.300 -0.040 0.000 1.129 13 I CB 1.862 39.769 38.000 -0.155 0.000 1.288 13 I HN 0.427 nan 8.210 nan 0.000 0.444 14 I N 7.148 127.721 120.570 0.005 0.000 2.308 14 I HA 0.141 4.310 4.170 -0.000 0.000 0.293 14 I C 0.553 176.653 176.117 -0.030 0.000 1.078 14 I CA -0.339 60.982 61.300 0.034 0.000 1.292 14 I CB 0.100 38.124 38.000 0.039 0.000 1.423 14 I HN 0.518 nan 8.210 nan 0.000 0.493 15 K N 7.305 127.698 120.400 -0.012 0.000 2.286 15 K HA 0.084 4.404 4.320 -0.000 0.000 0.256 15 K C -1.518 175.029 176.600 -0.090 0.000 0.999 15 K CA -1.124 55.105 56.287 -0.097 0.000 0.908 15 K CB 0.126 32.571 32.500 -0.092 0.000 0.981 15 K HN 0.214 nan 8.250 nan 0.000 0.500 16 P HA -0.244 nan 4.420 nan 0.000 0.216 16 P C 0.553 177.861 177.300 0.013 0.000 1.150 16 P CA 1.519 64.564 63.100 -0.091 0.000 0.843 16 P CB 0.051 31.698 31.700 -0.090 0.000 0.787 17 D N -0.343 120.141 120.400 0.140 0.000 2.144 17 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 17 D C 1.802 178.127 176.300 0.041 0.000 0.984 17 D CA 1.628 55.700 54.000 0.120 0.000 0.834 17 D CB -1.103 39.806 40.800 0.183 0.000 0.955 17 D HN 0.130 nan 8.370 nan 0.000 0.465 18 A N 1.001 123.844 122.820 0.038 0.000 1.898 18 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 18 A C 2.647 180.203 177.584 -0.047 0.000 1.181 18 A CA 1.363 53.396 52.037 -0.007 0.000 0.620 18 A CB -0.772 18.242 19.000 0.024 0.000 0.819 18 A HN 0.173 nan 8.150 nan 0.000 0.442 19 V N -0.335 119.546 119.914 -0.054 0.000 2.295 19 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 19 V C 2.562 178.608 176.094 -0.080 0.000 1.049 19 V CA 2.016 64.268 62.300 -0.080 0.000 1.024 19 V CB -0.789 30.962 31.823 -0.120 0.000 0.648 19 V HN 0.356 nan 8.190 nan 0.000 0.447 20 V N -0.089 119.783 119.914 -0.070 0.000 2.407 20 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 20 V C 2.361 178.422 176.094 -0.054 0.000 1.055 20 V CA 1.903 64.168 62.300 -0.059 0.000 1.049 20 V CB -0.784 31.016 31.823 -0.038 0.000 0.662 20 V HN 0.485 nan 8.190 nan 0.000 0.455 21 R N -0.011 120.455 120.500 -0.057 0.000 2.313 21 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 21 R C 1.455 177.697 176.300 -0.097 0.000 0.958 21 R CA 0.606 56.662 56.100 -0.073 0.000 1.047 21 R CB -0.029 30.224 30.300 -0.079 0.000 0.955 21 R HN 0.560 nan 8.270 nan 0.000 0.481 22 G N 1.360 110.105 108.800 -0.091 0.000 2.246 22 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 22 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 22 G C 0.292 175.113 174.900 -0.131 0.000 1.055 22 G CA -0.097 44.946 45.100 -0.095 0.000 0.851 22 G HN 0.322 nan 8.290 nan 0.000 0.500 23 L N -0.652 120.478 121.223 -0.154 0.000 2.769 23 L HA 0.367 4.707 4.340 -0.000 0.000 0.240 23 L C 2.546 179.342 176.870 -0.124 0.000 1.163 23 L CA -0.430 54.275 54.840 -0.224 0.000 0.962 23 L CB -0.102 41.739 42.059 -0.364 0.000 1.258 23 L HN 0.347 nan 8.230 nan 0.000 0.513 24 I N 0.710 121.238 120.570 -0.069 0.000 2.127 24 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 24 I C 2.619 178.734 176.117 -0.003 0.000 1.075 24 I CA 1.858 63.146 61.300 -0.020 0.000 1.334 24 I CB -0.629 37.361 38.000 -0.017 0.000 1.040 24 I HN 0.364 nan 8.210 nan 0.000 0.405 25 G N 0.320 109.108 108.800 -0.020 0.000 2.446 25 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 25 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 25 G C 1.512 176.410 174.900 -0.004 0.000 1.168 25 G CA 0.708 45.805 45.100 -0.006 0.000 0.771 25 G HN 0.434 nan 8.290 nan 0.000 0.551 26 E N 0.000 120.183 120.200 -0.028 0.000 2.110 26 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 26 E C 2.495 179.127 176.600 0.053 0.000 0.988 26 E CA 0.656 57.063 56.400 0.012 0.000 0.804 26 E CB -0.141 29.532 29.700 -0.044 0.000 0.745 26 E HN 0.508 nan 8.360 nan 0.000 0.458 27 I N 0.828 121.425 120.570 0.046 0.000 2.202 27 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 27 I C 2.367 178.394 176.117 -0.150 0.000 1.091 27 I CA 1.000 62.290 61.300 -0.017 0.000 1.368 27 I CB -0.209 37.837 38.000 0.077 0.000 1.058 27 I HN 0.094 nan 8.210 nan 0.000 0.410 28 I N 0.196 120.788 120.570 0.038 0.000 2.208 28 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 28 I C 2.633 178.790 176.117 0.066 0.000 1.097 28 I CA 1.290 62.679 61.300 0.148 0.000 1.363 28 I CB -0.330 37.752 38.000 0.137 0.000 1.051 28 I HN 0.159 nan 8.210 nan 0.000 0.413 29 S N 0.355 116.060 115.700 0.008 0.000 2.383 29 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 29 S C 2.019 176.591 174.600 -0.046 0.000 1.030 29 S CA 1.189 59.390 58.200 0.001 0.000 1.002 29 S CB -0.270 62.932 63.200 0.002 0.000 0.829 29 S HN 0.380 nan 8.310 nan 0.000 0.467 30 R N -0.124 120.276 120.500 -0.167 0.000 2.096 30 R HA -0.060 4.279 4.340 -0.000 0.000 0.235 30 R C 1.853 178.043 176.300 -0.183 0.000 1.127 30 R CA 1.311 57.266 56.100 -0.242 0.000 0.968 30 R CB -0.458 29.592 30.300 -0.417 0.000 0.861 30 R HN 0.395 nan 8.270 nan 0.000 0.440 31 F N 1.202 121.163 119.950 0.019 0.000 2.163 31 F HA -0.058 4.471 4.527 0.004 0.000 0.297 31 F C 2.261 178.063 175.800 0.005 0.000 1.094 31 F CA 0.917 58.921 58.000 0.008 0.000 1.290 31 F CB -0.670 38.339 39.000 0.014 0.000 1.017 31 F HN -0.001 nan 8.300 nan 0.000 0.483 32 E N 0.047 120.358 120.200 0.185 0.000 2.077 32 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 32 E C 2.040 178.678 176.600 0.064 0.000 0.989 32 E CA 1.252 57.719 56.400 0.111 0.000 0.800 32 E CB -0.163 29.593 29.700 0.093 0.000 0.746 32 E HN 0.050 nan 8.360 nan 0.000 0.452 33 K N 1.614 122.038 120.400 0.040 0.000 2.211 33 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 33 K C 1.820 178.427 176.600 0.013 0.000 1.050 33 K CA 1.155 57.451 56.287 0.015 0.000 0.945 33 K CB 0.031 32.528 32.500 -0.004 0.000 0.732 33 K HN -0.165 nan 8.250 nan 0.000 0.451 34 K N -1.006 119.412 120.400 0.031 0.000 2.288 34 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 34 K C 0.886 177.490 176.600 0.006 0.000 1.048 34 K CA 1.312 57.615 56.287 0.028 0.000 0.956 34 K CB 0.021 32.565 32.500 0.072 0.000 0.746 34 K HN 0.296 nan 8.250 nan 0.000 0.461 35 G N -0.652 108.154 108.800 0.011 0.000 2.192 35 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.193 35 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.193 35 G C -0.224 174.654 174.900 -0.036 0.000 0.999 35 G CA 0.049 45.131 45.100 -0.030 0.000 0.659 35 G HN 0.163 nan 8.290 nan 0.000 0.503 36 L N 0.939 122.167 121.223 0.009 0.000 2.439 36 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 36 L C 0.858 177.725 176.870 -0.004 0.000 1.179 36 L CA -0.077 54.758 54.840 -0.008 0.000 0.828 36 L CB 0.960 43.032 42.059 0.022 0.000 1.106 36 L HN 0.166 nan 8.230 nan 0.000 0.467 37 K N 3.437 123.807 120.400 -0.051 0.000 2.185 37 K HA 0.468 4.788 4.320 -0.000 0.000 0.269 37 K C -0.773 175.820 176.600 -0.010 0.000 0.987 37 K CA -0.603 55.657 56.287 -0.045 0.000 0.865 37 K CB 0.975 33.379 32.500 -0.160 0.000 1.090 37 K HN 0.469 nan 8.250 nan 0.000 0.450 38 I N 6.058 126.681 120.570 0.088 0.000 2.308 38 I HA 0.002 4.172 4.170 -0.000 0.000 0.293 38 I C 1.158 177.394 176.117 0.199 0.000 1.078 38 I CA -0.376 60.985 61.300 0.102 0.000 1.292 38 I CB 1.114 39.196 38.000 0.136 0.000 1.423 38 I HN 0.532 nan 8.210 nan 0.000 0.493 39 V N 2.737 122.707 119.914 0.093 0.000 3.660 39 V HA 0.535 4.655 4.120 -0.000 0.000 0.276 39 V C 0.673 176.822 176.094 0.091 0.000 1.317 39 V CA 0.219 62.622 62.300 0.171 0.000 1.097 39 V CB -0.048 31.787 31.823 0.019 0.000 0.863 39 V HN 0.741 nan 8.190 nan 0.000 0.438 40 G N 0.101 108.877 108.800 -0.041 0.000 2.755 40 G HA2 0.657 4.617 3.960 -0.000 0.000 0.297 40 G HA3 0.657 4.617 3.960 -0.000 0.000 0.297 40 G C -1.549 173.344 174.900 -0.013 0.000 1.441 40 G CA -0.435 44.575 45.100 -0.150 0.000 0.964 40 G HN 0.370 nan 8.290 nan 0.000 0.540 41 M N 1.662 121.436 119.600 0.290 0.000 2.449 41 M HA 0.594 5.074 4.480 -0.000 0.000 0.291 41 M C -2.097 174.385 176.300 0.303 0.000 1.148 41 M CA -0.728 54.766 55.300 0.323 0.000 0.925 41 M CB 2.199 34.904 32.600 0.175 0.000 1.767 41 M HN 0.789 nan 8.290 nan 0.000 0.503 42 K N 3.612 124.137 120.400 0.207 0.000 2.598 42 K HA 0.457 4.777 4.320 -0.000 0.000 0.271 42 K C -1.906 174.697 176.600 0.005 0.000 0.947 42 K CA -1.003 55.334 56.287 0.082 0.000 0.854 42 K CB 2.029 34.549 32.500 0.034 0.000 1.401 42 K HN 0.803 nan 8.250 nan 0.000 0.415 43 M N 4.825 124.423 119.600 -0.003 0.000 2.144 43 M HA 0.482 4.962 4.480 -0.000 0.000 0.356 43 M C -0.964 175.320 176.300 -0.027 0.000 1.217 43 M CA -0.514 54.766 55.300 -0.033 0.000 1.087 43 M CB 0.493 33.075 32.600 -0.030 0.000 1.609 43 M HN 0.754 nan 8.290 nan 0.000 0.467 44 I N 1.339 121.885 120.570 -0.040 0.000 3.174 44 I HA 0.635 4.805 4.170 -0.000 0.000 0.313 44 I C -1.974 174.190 176.117 0.077 0.000 1.155 44 I CA -0.828 60.486 61.300 0.024 0.000 0.977 44 I CB 2.065 40.069 38.000 0.007 0.000 1.248 44 I HN 0.806 nan 8.210 nan 0.000 0.453 45 W N 4.786 126.069 121.300 -0.028 0.000 2.393 45 W HA 0.590 5.248 4.660 -0.003 0.000 0.315 45 W C -1.102 175.412 176.519 -0.009 0.000 1.009 45 W CA -1.589 55.742 57.345 -0.022 0.000 1.313 45 W CB 1.126 30.576 29.460 -0.015 0.000 1.269 45 W HN 0.404 nan 8.180 nan 0.000 0.420 46 I N 6.210 127.000 120.570 0.367 0.000 2.556 46 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 46 I C 0.751 176.992 176.117 0.208 0.000 1.114 46 I CA 0.313 61.755 61.300 0.238 0.000 1.418 46 I CB 0.445 38.555 38.000 0.184 0.000 1.394 46 I HN 0.348 nan 8.210 nan 0.000 0.552 47 D N 5.313 125.772 120.400 0.097 0.000 2.388 47 D HA 0.251 4.891 4.640 -0.000 0.000 0.254 47 D C 0.864 177.194 176.300 0.049 0.000 1.111 47 D CA -0.716 53.303 54.000 0.033 0.000 0.993 47 D CB 0.723 41.513 40.800 -0.018 0.000 1.118 47 D HN 0.317 nan 8.370 nan 0.000 0.502 48 R N -0.245 120.273 120.500 0.030 0.000 2.091 48 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 48 R C 1.924 178.254 176.300 0.049 0.000 1.136 48 R CA 1.612 57.736 56.100 0.039 0.000 0.959 48 R CB -0.352 29.962 30.300 0.024 0.000 0.856 48 R HN 0.716 nan 8.270 nan 0.000 0.437 49 E N 0.922 121.142 120.200 0.032 0.000 2.058 49 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 49 E C 1.937 178.554 176.600 0.027 0.000 0.997 49 E CA 1.093 57.512 56.400 0.032 0.000 0.801 49 E CB -0.008 29.697 29.700 0.008 0.000 0.746 49 E HN 0.135 nan 8.360 nan 0.000 0.450 50 L N 0.673 121.900 121.223 0.007 0.000 2.093 50 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 50 L C 2.209 179.095 176.870 0.026 0.000 1.085 50 L CA 2.055 56.873 54.840 -0.036 0.000 0.755 50 L CB -0.680 41.342 42.059 -0.061 0.000 0.904 50 L HN 0.186 nan 8.230 nan 0.000 0.435 51 A N -0.653 122.223 122.820 0.095 0.000 1.902 51 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 51 A C 2.139 179.862 177.584 0.233 0.000 1.181 51 A CA 1.784 53.923 52.037 0.171 0.000 0.623 51 A CB -0.599 18.498 19.000 0.161 0.000 0.818 51 A HN 0.615 nan 8.150 nan 0.000 0.443 52 E N -0.146 120.172 120.200 0.196 0.000 2.204 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 52 E C 1.927 178.688 176.600 0.269 0.000 0.989 52 E CA 1.035 57.628 56.400 0.322 0.000 0.824 52 E CB -0.124 29.767 29.700 0.317 0.000 0.756 52 E HN 0.591 nan 8.360 nan 0.000 0.477 53 K N 0.101 120.584 120.400 0.138 0.000 2.062 53 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 53 K C 2.169 178.802 176.600 0.055 0.000 1.051 53 K CA 1.164 57.489 56.287 0.064 0.000 0.941 53 K CB -0.228 32.262 32.500 -0.016 0.000 0.719 53 K HN 0.140 nan 8.250 nan 0.000 0.440 54 H N -0.192 118.844 119.070 -0.057 0.000 2.353 54 H HA -0.140 4.414 4.556 -0.002 0.000 0.300 54 H C 0.484 175.737 175.328 -0.125 0.000 1.090 54 H CA 1.645 57.604 56.048 -0.149 0.000 1.327 54 H CB 0.036 29.667 29.762 -0.219 0.000 1.383 54 H HN 0.121 nan 8.280 nan 0.000 0.508 55 Y N 1.368 121.730 120.300 0.103 0.000 2.746 55 Y HA 0.132 4.684 4.550 0.004 0.000 0.312 55 Y C 1.498 177.528 175.900 0.217 0.000 1.117 55 Y CA -0.011 58.189 58.100 0.167 0.000 1.324 55 Y CB -0.367 38.337 38.460 0.406 0.000 1.173 55 Y HN 0.543 nan 8.280 nan 0.000 0.529 56 E N 0.148 120.460 120.200 0.187 0.000 2.130 56 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 56 E C 1.433 177.995 176.600 -0.062 0.000 0.998 56 E CA 1.846 58.286 56.400 0.067 0.000 0.806 56 E CB -0.431 29.274 29.700 0.008 0.000 0.738 56 E HN 0.738 nan 8.360 nan 0.000 0.459 57 E N 0.682 120.805 120.200 -0.128 0.000 2.333 57 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 57 E C 1.224 177.654 176.600 -0.284 0.000 1.007 57 E CA 1.163 57.416 56.400 -0.243 0.000 0.845 57 E CB -0.269 29.233 29.700 -0.329 0.000 0.766 57 E HN 0.490 nan 8.360 nan 0.000 0.507 58 H N 0.103 119.204 119.070 0.050 0.000 2.549 58 H HA 0.217 4.774 4.556 0.001 0.000 0.279 58 H C 1.583 176.654 175.328 -0.429 0.000 1.018 58 H CA 0.168 56.194 56.048 -0.036 0.000 1.175 58 H CB 0.141 30.047 29.762 0.240 0.000 1.485 58 H HN 0.207 nan 8.280 nan 0.000 0.543 59 R N 1.620 121.692 120.500 -0.713 0.000 2.133 59 R HA -0.147 4.193 4.340 -0.000 0.000 0.247 59 R C 0.730 176.567 176.300 -0.772 0.000 1.151 59 R CA 1.555 56.815 56.100 -1.400 0.000 0.971 59 R CB 0.164 29.986 30.300 -0.797 0.000 0.866 59 R HN 0.327 nan 8.270 nan 0.000 0.447 60 E N -0.233 119.722 120.200 -0.408 0.000 2.451 60 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 60 E C -0.592 175.881 176.600 -0.212 0.000 1.027 60 E CA -0.084 56.167 56.400 -0.249 0.000 0.914 60 E CB 0.686 30.286 29.700 -0.166 0.000 1.054 60 E HN 0.237 nan 8.360 nan 0.000 0.461 61 K N 1.497 121.715 120.400 -0.304 0.000 2.110 61 K HA 0.166 4.486 4.320 -0.000 0.000 0.263 61 K C -1.651 174.723 176.600 -0.376 0.000 0.975 61 K CA -1.849 54.194 56.287 -0.408 0.000 0.895 61 K CB 1.203 33.218 32.500 -0.809 0.000 1.060 61 K HN -0.163 nan 8.250 nan 0.000 0.448 62 P HA -0.169 nan 4.420 nan 0.000 0.221 62 P C 0.607 177.905 177.300 -0.002 0.000 1.145 62 P CA 1.344 64.404 63.100 -0.067 0.000 0.795 62 P CB -0.004 31.707 31.700 0.019 0.000 0.775 63 F N -4.049 115.942 119.950 0.067 0.000 2.765 63 F HA 0.315 4.841 4.527 -0.001 0.000 0.302 63 F C 1.755 177.600 175.800 0.075 0.000 1.111 63 F CA -1.217 56.806 58.000 0.038 0.000 1.359 63 F CB -1.446 37.541 39.000 -0.022 0.000 1.097 63 F HN -0.295 nan 8.300 nan 0.000 0.577 64 F N 2.342 122.155 119.950 -0.228 0.000 2.043 64 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 64 F C 2.594 178.427 175.800 0.055 0.000 1.121 64 F CA 2.290 60.241 58.000 -0.082 0.000 1.199 64 F CB -0.492 38.437 39.000 -0.118 0.000 0.968 64 F HN 0.087 nan 8.300 nan 0.000 0.478 65 K N 0.049 120.462 120.400 0.021 0.000 2.032 65 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 65 K C 2.198 178.774 176.600 -0.040 0.000 1.048 65 K CA 1.382 57.633 56.287 -0.060 0.000 0.927 65 K CB -0.500 32.025 32.500 0.041 0.000 0.712 65 K HN 0.327 nan 8.250 nan 0.000 0.441 66 A N 1.202 124.044 122.820 0.037 0.000 1.933 66 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 66 A C 2.013 179.643 177.584 0.075 0.000 1.175 66 A CA 1.307 53.378 52.037 0.057 0.000 0.628 66 A CB -0.528 18.514 19.000 0.070 0.000 0.814 66 A HN 0.413 nan 8.150 nan 0.000 0.444 67 L N -0.233 121.028 121.223 0.064 0.000 2.056 67 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 67 L C 2.025 178.908 176.870 0.021 0.000 1.078 67 L CA 1.626 56.501 54.840 0.058 0.000 0.749 67 L CB -0.386 41.660 42.059 -0.023 0.000 0.901 67 L HN 0.312 nan 8.230 nan 0.000 0.433 68 I N -0.129 120.368 120.570 -0.123 0.000 2.252 68 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 68 I C 2.148 178.283 176.117 0.030 0.000 1.102 68 I CA 1.106 62.357 61.300 -0.082 0.000 1.385 68 I CB -1.519 36.329 38.000 -0.253 0.000 1.064 68 I HN 0.297 nan 8.210 nan 0.000 0.414 69 D N 0.158 120.583 120.400 0.042 0.000 2.104 69 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 69 D C 2.089 178.488 176.300 0.164 0.000 0.994 69 D CA 1.291 55.345 54.000 0.091 0.000 0.830 69 D CB -0.497 40.351 40.800 0.080 0.000 0.959 69 D HN 0.339 nan 8.370 nan 0.000 0.452 70 Y N 1.368 121.686 120.300 0.031 0.000 2.089 70 Y HA -0.185 4.366 4.550 0.001 0.000 0.282 70 Y C 2.151 178.094 175.900 0.071 0.000 1.139 70 Y CA 0.896 59.020 58.100 0.040 0.000 1.123 70 Y CB -0.782 37.687 38.460 0.015 0.000 0.980 70 Y HN -0.110 nan 8.280 nan 0.000 0.493 71 I N 0.484 120.976 120.570 -0.130 0.000 2.756 71 I HA -0.170 4.000 4.170 -0.000 0.000 0.262 71 I C 1.941 178.041 176.117 -0.029 0.000 1.225 71 I CA 2.046 63.229 61.300 -0.195 0.000 1.472 71 I CB -0.560 37.480 38.000 0.067 0.000 1.094 71 I HN 0.538 nan 8.210 nan 0.000 0.454 72 T N -4.002 110.604 114.554 0.086 0.000 3.092 72 T HA 0.100 4.450 4.350 -0.000 0.000 0.258 72 T C 1.716 176.620 174.700 0.342 0.000 1.031 72 T CA -0.168 62.065 62.100 0.222 0.000 0.925 72 T CB -0.189 68.795 68.868 0.194 0.000 1.036 72 T HN 0.216 nan 8.240 nan 0.000 0.544 73 K N 1.850 122.364 120.400 0.191 0.000 2.063 73 K HA -0.055 4.264 4.320 -0.000 0.000 0.208 73 K C 0.988 177.698 176.600 0.184 0.000 1.048 73 K CA 1.644 58.053 56.287 0.205 0.000 0.928 73 K CB -0.049 32.540 32.500 0.147 0.000 0.713 73 K HN 0.648 nan 8.250 nan 0.000 0.442 74 T N -3.237 111.219 114.554 -0.163 0.000 2.754 74 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 74 T C -2.958 171.025 174.700 -1.195 0.000 1.205 74 T CA -2.050 59.585 62.100 -0.775 0.000 1.009 74 T CB 1.904 70.495 68.868 -0.461 0.000 1.368 74 T HN -0.252 nan 8.240 nan 0.000 0.509 75 P HA 0.412 nan 4.420 nan 0.000 0.270 75 P C -0.521 176.520 177.300 -0.433 0.000 1.223 75 P CA -0.402 62.203 63.100 -0.825 0.000 0.785 75 P CB 0.509 31.878 31.700 -0.552 0.000 0.923 76 V N -1.378 118.373 119.914 -0.273 0.000 3.158 76 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 76 V C -0.870 175.135 176.094 -0.149 0.000 1.181 76 V CA -0.991 61.189 62.300 -0.199 0.000 1.054 76 V CB 2.107 33.808 31.823 -0.204 0.000 1.085 76 V HN 0.120 nan 8.190 nan 0.000 0.446 77 V N 2.117 121.963 119.914 -0.114 0.000 2.378 77 V HA 0.570 4.690 4.120 -0.000 0.000 0.288 77 V C -0.050 175.996 176.094 -0.079 0.000 1.016 77 V CA -0.299 61.960 62.300 -0.069 0.000 0.840 77 V CB 1.428 33.241 31.823 -0.016 0.000 0.994 77 V HN 1.016 nan 8.190 nan 0.000 0.431 78 V N 4.396 124.253 119.914 -0.096 0.000 2.481 78 V HA 0.849 4.969 4.120 -0.000 0.000 0.286 78 V C -0.324 175.886 176.094 0.194 0.000 1.042 78 V CA -0.523 61.722 62.300 -0.093 0.000 0.928 78 V CB 1.370 32.981 31.823 -0.354 0.000 0.986 78 V HN 0.978 nan 8.190 nan 0.000 0.462 79 M N 3.421 123.113 119.600 0.153 0.000 2.520 79 M HA 0.836 5.316 4.480 -0.000 0.000 0.280 79 M C -1.955 174.292 176.300 -0.088 0.000 1.232 79 M CA -0.751 54.605 55.300 0.093 0.000 0.892 79 M CB 2.311 34.942 32.600 0.051 0.000 1.728 79 M HN 0.336 nan 8.290 nan 0.000 0.475 80 V N 3.369 123.130 119.914 -0.254 0.000 2.417 80 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 80 V C -0.417 175.556 176.094 -0.202 0.000 1.024 80 V CA -0.539 61.592 62.300 -0.281 0.000 0.861 80 V CB 1.524 33.074 31.823 -0.454 0.000 0.985 80 V HN 0.752 nan 8.190 nan 0.000 0.436 81 L N 4.373 125.473 121.223 -0.204 0.000 2.307 81 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 81 L C -0.057 176.720 176.870 -0.155 0.000 1.023 81 L CA -0.286 54.435 54.840 -0.198 0.000 0.810 81 L CB 1.868 43.731 42.059 -0.326 0.000 1.231 81 L HN 0.659 nan 8.230 nan 0.000 0.423 82 E N 1.595 121.718 120.200 -0.128 0.000 2.212 82 E HA 0.775 5.125 4.350 -0.000 0.000 0.268 82 E C -0.658 175.872 176.600 -0.118 0.000 0.902 82 E CA -0.541 55.786 56.400 -0.120 0.000 0.779 82 E CB 2.271 31.898 29.700 -0.121 0.000 1.172 82 E HN 0.744 nan 8.360 nan 0.000 0.409 83 G N 2.359 111.088 108.800 -0.118 0.000 2.328 83 G HA2 0.042 4.002 3.960 -0.000 0.000 0.299 83 G HA3 0.042 4.002 3.960 -0.000 0.000 0.299 83 G C -1.385 173.437 174.900 -0.131 0.000 1.435 83 G CA -1.107 43.919 45.100 -0.125 0.000 0.865 83 G HN 0.580 nan 8.290 nan 0.000 0.601 84 R N 0.150 120.560 120.500 -0.150 0.000 2.488 84 R HA 0.142 4.482 4.340 -0.000 0.000 0.317 84 R C -0.096 176.164 176.300 -0.067 0.000 0.941 84 R CA 0.250 56.237 56.100 -0.188 0.000 1.076 84 R CB -0.474 29.741 30.300 -0.141 0.000 0.917 84 R HN 0.891 nan 8.270 nan 0.000 0.407 85 Y N 1.348 121.618 120.300 -0.051 0.000 3.225 85 Y HA -0.350 4.200 4.550 0.001 0.000 0.211 85 Y C 1.400 177.273 175.900 -0.044 0.000 1.223 85 Y CA 0.718 58.793 58.100 -0.041 0.000 1.284 85 Y CB -2.188 36.253 38.460 -0.032 0.000 1.367 85 Y HN 0.825 nan 8.280 nan 0.000 0.566 86 A N -0.800 122.041 122.820 0.034 0.000 1.917 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 86 A C 2.158 179.742 177.584 -0.001 0.000 1.182 86 A CA 2.313 54.345 52.037 -0.008 0.000 0.633 86 A CB -0.782 18.179 19.000 -0.065 0.000 0.819 86 A HN 0.407 nan 8.150 nan 0.000 0.448 87 V N 1.136 121.060 119.914 0.017 0.000 2.220 87 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 87 V C 2.653 178.758 176.094 0.018 0.000 1.049 87 V CA 2.540 64.846 62.300 0.011 0.000 1.003 87 V CB -1.136 30.703 31.823 0.028 0.000 0.634 87 V HN 0.928 nan 8.190 nan 0.000 0.444 88 E N 0.198 120.422 120.200 0.040 0.000 2.110 88 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 88 E C 2.114 178.725 176.600 0.019 0.000 0.988 88 E CA 1.698 58.109 56.400 0.017 0.000 0.804 88 E CB -0.509 29.186 29.700 -0.008 0.000 0.745 88 E HN 0.396 nan 8.360 nan 0.000 0.458 89 V N 1.524 121.460 119.914 0.038 0.000 2.295 89 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 89 V C 2.493 178.619 176.094 0.054 0.000 1.049 89 V CA 1.554 63.879 62.300 0.042 0.000 1.024 89 V CB -0.205 31.650 31.823 0.054 0.000 0.648 89 V HN 0.215 nan 8.190 nan 0.000 0.447 90 V N -0.240 119.699 119.914 0.042 0.000 2.427 90 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 90 V C 2.684 178.819 176.094 0.068 0.000 1.051 90 V CA 1.585 63.928 62.300 0.071 0.000 1.048 90 V CB -0.769 31.019 31.823 -0.059 0.000 0.666 90 V HN 0.437 nan 8.190 nan 0.000 0.456 91 R N 0.324 120.839 120.500 0.025 0.000 2.096 91 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 91 R C 2.288 178.602 176.300 0.024 0.000 1.127 91 R CA 1.435 57.545 56.100 0.016 0.000 0.968 91 R CB -0.528 29.775 30.300 0.005 0.000 0.861 91 R HN 0.494 nan 8.270 nan 0.000 0.440 92 K N 0.479 120.893 120.400 0.022 0.000 2.057 92 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 92 K C 2.166 178.775 176.600 0.015 0.000 1.050 92 K CA 1.152 57.446 56.287 0.012 0.000 0.935 92 K CB 0.032 32.535 32.500 0.006 0.000 0.715 92 K HN 0.054 nan 8.250 nan 0.000 0.439 93 M N 0.068 119.694 119.600 0.043 0.000 2.229 93 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 93 M C 2.261 178.570 176.300 0.015 0.000 1.063 93 M CA 1.414 56.736 55.300 0.035 0.000 1.114 93 M CB -0.148 32.520 32.600 0.113 0.000 1.387 93 M HN 0.255 nan 8.290 nan 0.000 0.420 94 A N 0.311 123.163 122.820 0.054 0.000 1.873 94 A HA 0.296 4.615 4.320 -0.000 0.000 0.215 94 A C 1.401 178.987 177.584 0.003 0.000 1.186 94 A CA 1.482 53.545 52.037 0.044 0.000 0.616 94 A CB -0.972 18.066 19.000 0.064 0.000 0.823 94 A HN 0.576 nan 8.150 nan 0.000 0.442 95 G N -2.525 106.275 108.800 -0.000 0.000 2.685 95 G HA2 0.380 4.340 3.960 -0.000 0.000 0.387 95 G HA3 0.380 4.340 3.960 -0.000 0.000 0.387 95 G C 0.154 175.052 174.900 -0.002 0.000 1.324 95 G CA -0.359 44.734 45.100 -0.013 0.000 0.878 95 G HN 1.781 nan 8.290 nan 0.000 0.527 96 A N -0.400 122.415 122.820 -0.008 0.000 2.561 96 A HA 0.504 4.824 4.320 -0.000 0.000 0.234 96 A C 1.878 179.461 177.584 -0.002 0.000 1.055 96 A CA 1.704 53.737 52.037 -0.005 0.000 0.756 96 A CB -0.159 18.834 19.000 -0.012 0.000 0.986 96 A HN 1.833 nan 8.150 nan 0.000 0.505 97 T N 0.918 115.472 114.554 -0.000 0.000 2.653 97 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 97 T C 0.834 175.520 174.700 -0.024 0.000 1.035 97 T CA 1.953 64.051 62.100 -0.004 0.000 1.154 97 T CB -0.246 68.611 68.868 -0.019 0.000 0.862 97 T HN 0.802 nan 8.240 nan 0.000 0.441 98 D N 1.240 121.618 120.400 -0.037 0.000 2.316 98 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 98 D C -1.907 174.376 176.300 -0.029 0.000 1.171 98 D CA -2.512 51.460 54.000 -0.047 0.000 0.856 98 D CB 1.678 42.446 40.800 -0.053 0.000 1.090 98 D HN -0.005 nan 8.370 nan 0.000 0.476 99 P HA -0.193 nan 4.420 nan 0.000 0.217 99 P C 1.148 178.438 177.300 -0.017 0.000 1.148 99 P CA 1.640 64.733 63.100 -0.011 0.000 0.828 99 P CB 0.084 31.785 31.700 0.002 0.000 0.783 100 K N -0.854 119.533 120.400 -0.021 0.000 2.283 100 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 100 K C 0.909 177.497 176.600 -0.020 0.000 1.048 100 K CA 1.558 57.833 56.287 -0.020 0.000 0.948 100 K CB -0.514 31.973 32.500 -0.022 0.000 0.742 100 K HN 0.080 nan 8.250 nan 0.000 0.458 101 D N 1.043 121.430 120.400 -0.021 0.000 2.360 101 D HA 0.103 4.743 4.640 -0.000 0.000 0.210 101 D C 0.164 176.452 176.300 -0.021 0.000 1.047 101 D CA 0.250 54.238 54.000 -0.020 0.000 0.854 101 D CB 0.432 41.221 40.800 -0.019 0.000 0.936 101 D HN 0.366 nan 8.370 nan 0.000 0.514 102 A N 1.068 123.875 122.820 -0.023 0.000 2.440 102 A HA 0.512 4.832 4.320 -0.000 0.000 0.251 102 A C 0.527 178.089 177.584 -0.036 0.000 1.089 102 A CA -0.272 51.747 52.037 -0.029 0.000 0.779 102 A CB 0.374 19.355 19.000 -0.031 0.000 1.022 102 A HN 0.143 nan 8.150 nan 0.000 0.492 103 A N 4.287 127.084 122.820 -0.039 0.000 2.425 103 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 103 A C -2.331 175.217 177.584 -0.059 0.000 1.084 103 A CA -1.229 50.783 52.037 -0.042 0.000 0.781 103 A CB -0.487 18.491 19.000 -0.037 0.000 1.019 103 A HN 0.633 nan 8.150 nan 0.000 0.490 104 P HA 0.279 nan 4.420 nan 0.000 0.265 104 P C 1.096 178.346 177.300 -0.082 0.000 1.193 104 P CA 1.858 64.916 63.100 -0.068 0.000 0.765 104 P CB 0.797 32.467 31.700 -0.049 0.000 0.823 105 G N 1.352 110.081 108.800 -0.118 0.000 2.313 105 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 105 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 105 G C 0.381 175.185 174.900 -0.160 0.000 1.023 105 G CA 0.199 45.224 45.100 -0.124 0.000 0.626 105 G HN 0.785 nan 8.290 nan 0.000 0.503 106 T N -0.424 114.039 114.554 -0.152 0.000 2.849 106 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 106 T C 1.752 176.296 174.700 -0.260 0.000 1.004 106 T CA -0.046 61.961 62.100 -0.156 0.000 1.021 106 T CB 1.577 70.389 68.868 -0.095 0.000 1.013 106 T HN 0.252 nan 8.240 nan 0.000 0.527 107 I N 0.501 120.922 120.570 -0.248 0.000 2.179 107 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 107 I C 3.075 179.039 176.117 -0.254 0.000 1.088 107 I CA 1.400 62.492 61.300 -0.346 0.000 1.357 107 I CB -0.324 37.587 38.000 -0.148 0.000 1.051 107 I HN 0.670 nan 8.210 nan 0.000 0.409 108 R N 0.494 120.937 120.500 -0.096 0.000 2.115 108 R HA -0.059 4.280 4.340 -0.000 0.000 0.230 108 R C 2.406 178.672 176.300 -0.056 0.000 1.111 108 R CA 1.195 57.279 56.100 -0.026 0.000 0.976 108 R CB -0.575 29.727 30.300 0.004 0.000 0.870 108 R HN 0.447 nan 8.270 nan 0.000 0.445 109 G N 0.970 109.708 108.800 -0.103 0.000 2.408 109 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 109 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 109 G C 0.855 175.688 174.900 -0.111 0.000 1.150 109 G CA 0.878 45.922 45.100 -0.093 0.000 0.776 109 G HN 0.211 nan 8.290 nan 0.000 0.542 110 D N -0.350 119.909 120.400 -0.236 0.000 2.240 110 D HA 0.083 4.722 4.640 -0.000 0.000 0.206 110 D C 1.926 178.233 176.300 0.012 0.000 0.963 110 D CA 0.434 54.293 54.000 -0.234 0.000 0.863 110 D CB -0.076 40.419 40.800 -0.508 0.000 0.973 110 D HN 0.510 nan 8.370 nan 0.000 0.501 111 F N 0.400 120.337 119.950 -0.020 0.000 2.694 111 F HA 0.288 4.815 4.527 -0.001 0.000 0.292 111 F C 1.609 177.403 175.800 -0.009 0.000 1.121 111 F CA -0.544 57.446 58.000 -0.016 0.000 1.352 111 F CB 0.816 39.806 39.000 -0.016 0.000 1.107 111 F HN -0.170 nan 8.300 nan 0.000 0.597 112 G N 0.212 109.107 108.800 0.158 0.000 2.434 112 G HA2 0.514 4.474 3.960 -0.000 0.000 0.330 112 G HA3 0.514 4.474 3.960 -0.000 0.000 0.330 112 G C -0.502 174.423 174.900 0.041 0.000 1.155 112 G CA -0.020 45.134 45.100 0.089 0.000 0.917 112 G HN 0.102 nan 8.290 nan 0.000 0.493 113 L N -1.099 120.135 121.223 0.019 0.000 1.316 113 L HA 0.305 4.645 4.340 -0.000 0.000 0.075 113 L C -0.082 176.776 176.870 -0.021 0.000 1.511 113 L CA 0.136 54.975 54.840 -0.002 0.000 1.115 113 L CB -0.445 41.617 42.059 0.005 0.000 2.255 113 L HN 0.418 nan 8.230 nan 0.000 0.443 114 E N 1.935 122.123 120.200 -0.020 0.000 2.398 114 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 114 E C -0.231 176.328 176.600 -0.068 0.000 1.046 114 E CA 0.565 56.943 56.400 -0.037 0.000 0.908 114 E CB 1.211 30.894 29.700 -0.028 0.000 0.963 114 E HN 0.321 nan 8.360 nan 0.000 0.431 115 V N -1.264 118.600 119.914 -0.084 0.000 3.141 115 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 115 V C 0.274 176.295 176.094 -0.121 0.000 1.157 115 V CA -0.511 61.709 62.300 -0.133 0.000 1.041 115 V CB 1.809 33.551 31.823 -0.135 0.000 1.071 115 V HN 0.761 nan 8.190 nan 0.000 0.441 116 S N 0.171 115.773 115.700 -0.163 0.000 3.617 116 S HA 0.362 4.832 4.470 -0.000 0.000 0.220 116 S C 0.688 175.229 174.600 -0.099 0.000 1.040 116 S CA 0.356 58.488 58.200 -0.114 0.000 1.454 116 S CB 0.399 63.526 63.200 -0.122 0.000 1.045 116 S HN 0.968 nan 8.310 nan 0.000 0.658 117 D N 1.182 121.539 120.400 -0.072 0.000 2.349 117 D HA 0.323 4.963 4.640 -0.000 0.000 0.224 117 D C 0.540 176.806 176.300 -0.058 0.000 1.029 117 D CA 0.304 54.280 54.000 -0.040 0.000 0.879 117 D CB -0.273 40.525 40.800 -0.003 0.000 0.906 117 D HN 0.598 nan 8.370 nan 0.000 0.528 118 A N 0.404 123.140 122.820 -0.140 0.000 2.380 118 A HA 0.594 4.914 4.320 -0.000 0.000 0.315 118 A C -0.210 177.181 177.584 -0.322 0.000 1.101 118 A CA -0.831 51.082 52.037 -0.206 0.000 0.771 118 A CB 1.204 20.075 19.000 -0.214 0.000 1.287 118 A HN 0.129 nan 8.150 nan 0.000 0.436 119 I N 1.972 122.354 120.570 -0.313 0.000 2.278 119 I HA 0.048 4.218 4.170 -0.000 0.000 0.300 119 I C -0.331 175.602 176.117 -0.308 0.000 1.174 119 I CA -0.147 60.989 61.300 -0.273 0.000 1.347 119 I CB -0.393 37.464 38.000 -0.238 0.000 1.473 119 I HN 0.450 nan 8.210 nan 0.000 0.595 120 C N 5.531 124.569 119.300 -0.437 0.000 2.648 120 C HA 0.029 4.489 4.460 -0.000 0.000 0.406 120 C C 1.248 176.203 174.990 -0.060 0.000 1.406 120 C CA -0.349 58.405 59.018 -0.441 0.000 1.610 120 C CB -1.474 26.039 27.740 -0.378 0.000 2.451 120 C HN 0.823 nan 8.230 nan 0.000 0.608 121 N N 1.261 120.041 118.700 0.133 0.000 2.536 121 N HA 0.268 5.008 4.740 -0.000 0.000 0.286 121 N C 0.357 175.971 175.510 0.173 0.000 1.577 121 N CA -0.195 52.929 53.050 0.123 0.000 0.883 121 N CB -0.220 38.318 38.487 0.085 0.000 1.390 121 N HN 0.427 nan 8.380 nan 0.000 0.491 122 V N -0.867 119.171 119.914 0.207 0.000 0.524 122 V HA -0.377 3.743 4.120 -0.000 0.000 0.092 122 V C 0.773 176.974 176.094 0.178 0.000 2.204 122 V CA 2.281 64.695 62.300 0.189 0.000 3.556 122 V CB -1.971 29.973 31.823 0.201 0.000 0.846 122 V HN 0.750 nan 8.190 nan 0.000 0.884 123 I N -2.290 118.391 120.570 0.185 0.000 3.191 123 I HA 0.867 5.037 4.170 -0.000 0.000 0.313 123 I C -0.622 175.625 176.117 0.217 0.000 1.193 123 I CA -0.967 60.444 61.300 0.185 0.000 0.968 123 I CB 2.263 40.383 38.000 0.199 0.000 1.262 123 I HN 0.337 nan 8.210 nan 0.000 0.456 124 H N 2.134 121.286 119.070 0.136 0.000 2.569 124 H HA 0.893 5.448 4.556 -0.002 0.000 0.357 124 H C -1.442 173.966 175.328 0.132 0.000 1.153 124 H CA -0.301 55.851 56.048 0.173 0.000 1.193 124 H CB 2.011 31.893 29.762 0.199 0.000 1.602 124 H HN 1.020 nan 8.280 nan 0.000 0.523 125 A N 3.162 125.518 122.820 -0.773 0.000 2.427 125 A HA 0.470 4.790 4.320 -0.000 0.000 0.298 125 A C -0.672 176.592 177.584 -0.534 0.000 1.036 125 A CA -0.741 51.019 52.037 -0.461 0.000 0.701 125 A CB 1.176 20.081 19.000 -0.157 0.000 1.250 125 A HN 0.761 nan 8.150 nan 0.000 0.412 126 S N 1.145 116.717 115.700 -0.214 0.000 2.558 126 S HA 0.092 4.562 4.470 -0.000 0.000 0.291 126 S C 0.874 175.467 174.600 -0.011 0.000 1.306 126 S CA 0.838 59.041 58.200 0.005 0.000 1.056 126 S CB 0.500 63.744 63.200 0.073 0.000 0.836 126 S HN 0.838 nan 8.310 nan 0.000 0.504 127 D N 0.077 120.504 120.400 0.045 0.000 2.348 127 D HA 0.074 4.713 4.640 -0.000 0.000 0.211 127 D C 0.541 176.864 176.300 0.037 0.000 0.998 127 D CA 0.207 54.231 54.000 0.041 0.000 0.873 127 D CB 0.035 40.877 40.800 0.071 0.000 0.925 127 D HN 0.426 nan 8.370 nan 0.000 0.524 128 S N -2.139 113.586 115.700 0.041 0.000 2.611 128 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 128 S C 0.259 174.881 174.600 0.037 0.000 1.156 128 S CA -1.037 57.184 58.200 0.036 0.000 0.817 128 S CB 1.560 64.781 63.200 0.035 0.000 1.122 128 S HN -0.120 nan 8.310 nan 0.000 0.466 129 K N 0.594 121.015 120.400 0.034 0.000 2.057 129 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 129 K C 1.545 178.162 176.600 0.028 0.000 1.049 129 K CA 2.070 58.373 56.287 0.028 0.000 0.931 129 K CB -0.332 32.184 32.500 0.027 0.000 0.714 129 K HN 0.624 nan 8.250 nan 0.000 0.440 130 E N 0.683 120.900 120.200 0.028 0.000 2.031 130 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 130 E C 2.108 178.729 176.600 0.036 0.000 0.994 130 E CA 1.518 57.933 56.400 0.026 0.000 0.800 130 E CB -0.320 29.393 29.700 0.022 0.000 0.752 130 E HN 0.080 nan 8.360 nan 0.000 0.447 131 S N 0.451 116.178 115.700 0.045 0.000 2.368 131 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 131 S C 2.075 176.730 174.600 0.092 0.000 1.030 131 S CA 0.977 59.215 58.200 0.064 0.000 0.999 131 S CB -0.448 62.797 63.200 0.075 0.000 0.844 131 S HN 0.421 nan 8.310 nan 0.000 0.459 132 A N 1.510 124.378 122.820 0.081 0.000 1.883 132 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 132 A C 2.053 179.685 177.584 0.079 0.000 1.186 132 A CA 1.855 53.944 52.037 0.086 0.000 0.624 132 A CB -0.721 18.305 19.000 0.043 0.000 0.822 132 A HN 0.603 nan 8.150 nan 0.000 0.444 133 E N -0.480 119.750 120.200 0.051 0.000 2.058 133 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 133 E C 2.324 178.957 176.600 0.056 0.000 0.997 133 E CA 1.436 57.861 56.400 0.040 0.000 0.801 133 E CB -0.172 29.542 29.700 0.023 0.000 0.746 133 E HN 0.596 nan 8.360 nan 0.000 0.450 134 R N 0.388 120.923 120.500 0.058 0.000 2.073 134 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 134 R C 2.173 178.527 176.300 0.090 0.000 1.134 134 R CA 1.955 58.087 56.100 0.054 0.000 0.952 134 R CB -0.075 30.248 30.300 0.038 0.000 0.850 134 R HN 0.215 nan 8.270 nan 0.000 0.433 135 E N 0.218 120.512 120.200 0.157 0.000 2.077 135 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 135 E C 2.063 178.870 176.600 0.346 0.000 0.989 135 E CA 1.498 58.072 56.400 0.290 0.000 0.800 135 E CB -0.110 29.829 29.700 0.398 0.000 0.746 135 E HN 0.407 nan 8.360 nan 0.000 0.452 136 I N 0.891 121.616 120.570 0.258 0.000 2.208 136 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 136 I C 2.284 178.563 176.117 0.270 0.000 1.097 136 I CA 0.912 62.378 61.300 0.277 0.000 1.363 136 I CB -0.195 37.868 38.000 0.106 0.000 1.051 136 I HN 0.010 nan 8.210 nan 0.000 0.413 137 S N 0.725 116.510 115.700 0.141 0.000 2.419 137 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 137 S C 1.976 176.589 174.600 0.023 0.000 1.016 137 S CA 1.040 59.287 58.200 0.079 0.000 0.974 137 S CB -0.249 62.972 63.200 0.034 0.000 0.786 137 S HN 0.351 nan 8.310 nan 0.000 0.492 138 L N -0.597 120.606 121.223 -0.034 0.000 2.056 138 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 138 L C 1.672 178.273 176.870 -0.448 0.000 1.078 138 L CA 1.422 56.085 54.840 -0.295 0.000 0.749 138 L CB -0.299 41.457 42.059 -0.506 0.000 0.901 138 L HN 0.335 nan 8.230 nan 0.000 0.433 139 F N -2.312 117.631 119.950 -0.012 0.000 2.678 139 F HA 0.179 4.705 4.527 -0.001 0.000 0.291 139 F C 0.447 176.012 175.800 -0.391 0.000 1.123 139 F CA -0.292 57.584 58.000 -0.206 0.000 1.395 139 F CB 0.313 39.145 39.000 -0.280 0.000 1.121 139 F HN -0.207 nan 8.300 nan 0.000 0.592 140 F N 0.287 120.306 119.950 0.115 0.000 2.546 140 F HA 0.486 5.006 4.527 -0.010 0.000 0.320 140 F C 0.017 175.815 175.800 -0.004 0.000 1.076 140 F CA -1.409 56.617 58.000 0.044 0.000 0.928 140 F CB 1.425 40.438 39.000 0.022 0.000 1.189 140 F HN -0.439 nan 8.300 nan 0.000 0.465 141 K N 2.256 122.758 120.400 0.170 0.000 2.123 141 K HA 0.357 4.677 4.320 -0.000 0.000 0.248 141 K C -1.997 174.630 176.600 0.046 0.000 0.969 141 K CA -1.650 54.681 56.287 0.074 0.000 0.882 141 K CB 1.358 33.881 32.500 0.038 0.000 1.080 141 K HN 0.181 nan 8.250 nan 0.000 0.441 142 P HA -0.184 nan 4.420 nan 0.000 0.217 142 P C 0.026 177.268 177.300 -0.096 0.000 1.148 142 P CA 1.341 64.416 63.100 -0.042 0.000 0.828 142 P CB 0.259 31.945 31.700 -0.023 0.000 0.783 143 E N -0.494 119.674 120.200 -0.054 0.000 2.409 143 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 143 E C 1.199 177.701 176.600 -0.163 0.000 1.024 143 E CA 0.785 57.152 56.400 -0.055 0.000 0.861 143 E CB -0.640 29.074 29.700 0.023 0.000 0.788 143 E HN 0.477 nan 8.360 nan 0.000 0.521 144 E N -0.064 120.020 120.200 -0.192 0.000 2.481 144 E HA 0.170 4.520 4.350 -0.000 0.000 0.198 144 E C -0.268 175.939 176.600 -0.655 0.000 1.027 144 E CA -0.074 56.194 56.400 -0.221 0.000 0.900 144 E CB 0.456 30.277 29.700 0.203 0.000 0.993 144 E HN 0.171 nan 8.360 nan 0.000 0.482 145 L N 0.978 121.709 121.223 -0.819 0.000 2.346 145 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 145 L C -0.689 175.676 176.870 -0.842 0.000 1.006 145 L CA -0.821 53.595 54.840 -0.707 0.000 0.817 145 L CB 0.951 42.799 42.059 -0.352 0.000 1.272 145 L HN -0.087 nan 8.230 nan 0.000 0.421 146 F N 0.195 120.183 119.950 0.062 0.000 2.593 146 F HA 0.487 5.023 4.527 0.015 0.000 0.320 146 F C 0.006 175.905 175.800 0.166 0.000 1.060 146 F CA -0.787 57.289 58.000 0.128 0.000 0.940 146 F CB 1.898 40.993 39.000 0.159 0.000 1.268 146 F HN 0.376 nan 8.300 nan 0.000 0.475 147 E N 2.084 122.501 120.200 0.362 0.000 2.155 147 E HA 0.445 4.795 4.350 -0.000 0.000 0.264 147 E C -1.876 174.892 176.600 0.279 0.000 0.886 147 E CA -0.538 55.979 56.400 0.195 0.000 0.752 147 E CB 1.251 31.014 29.700 0.105 0.000 1.133 147 E HN 0.610 nan 8.360 nan 0.000 0.414 148 Y N 1.599 121.947 120.300 0.080 0.000 2.656 148 Y HA 0.641 5.189 4.550 -0.004 0.000 0.334 148 Y C -3.019 172.917 175.900 0.060 0.000 1.179 148 Y CA -2.451 55.687 58.100 0.062 0.000 1.050 148 Y CB 0.882 39.371 38.460 0.047 0.000 1.308 148 Y HN 0.210 nan 8.280 nan 0.000 0.456 149 P HA 0.391 nan 4.420 nan 0.000 0.290 149 P C -0.909 176.464 177.300 0.122 0.000 1.276 149 P CA -0.394 62.740 63.100 0.058 0.000 0.808 149 P CB 1.909 33.690 31.700 0.135 0.000 0.966 150 R N 1.567 122.084 120.500 0.028 0.000 2.549 150 R HA 0.426 4.766 4.340 -0.000 0.000 0.267 150 R C 1.613 178.001 176.300 0.146 0.000 1.045 150 R CA -0.278 55.883 56.100 0.101 0.000 1.115 150 R CB 0.987 31.303 30.300 0.026 0.000 1.121 150 R HN 0.553 nan 8.270 nan 0.000 0.543 151 A N 1.602 124.517 122.820 0.158 0.000 1.884 151 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 151 A C 1.678 179.396 177.584 0.223 0.000 1.197 151 A CA 2.553 54.711 52.037 0.202 0.000 0.637 151 A CB -0.631 18.465 19.000 0.159 0.000 0.827 151 A HN 0.730 nan 8.150 nan 0.000 0.450 152 A N -1.110 121.749 122.820 0.065 0.000 2.251 152 A HA 0.173 4.493 4.320 -0.000 0.000 0.209 152 A C 1.304 178.794 177.584 -0.156 0.000 1.187 152 A CA 1.004 52.940 52.037 -0.169 0.000 0.823 152 A CB -0.442 18.484 19.000 -0.123 0.000 0.846 152 A HN 0.443 nan 8.150 nan 0.000 0.486 153 D N 0.585 121.017 120.400 0.053 0.000 2.133 153 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 153 D C 1.877 178.258 176.300 0.135 0.000 0.997 153 D CA 1.720 55.803 54.000 0.139 0.000 0.840 153 D CB -0.443 40.428 40.800 0.118 0.000 0.947 153 D HN 0.896 nan 8.370 nan 0.000 0.452 154 W N 0.538 121.926 121.300 0.147 0.000 2.350 154 W HA -0.192 4.467 4.660 -0.001 0.000 0.289 154 W C 1.893 178.446 176.519 0.055 0.000 1.215 154 W CA 0.075 57.474 57.345 0.089 0.000 1.236 154 W CB -1.491 28.005 29.460 0.059 0.000 1.130 154 W HN -0.051 nan 8.180 nan 0.000 0.541 155 F N 1.776 121.101 119.950 -1.042 0.000 2.161 155 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 155 F C 1.871 177.261 175.800 -0.684 0.000 1.089 155 F CA 1.856 59.156 58.000 -1.166 0.000 1.282 155 F CB -0.678 37.355 39.000 -1.610 0.000 1.010 155 F HN -0.227 nan 8.300 nan 0.000 0.485 156 Y N -0.193 120.068 120.300 -0.066 0.000 2.466 156 Y HA 0.148 4.698 4.550 0.000 0.000 0.272 156 Y C 0.735 176.600 175.900 -0.058 0.000 1.169 156 Y CA -0.435 57.640 58.100 -0.042 0.000 1.285 156 Y CB -0.471 38.002 38.460 0.021 0.000 1.078 156 Y HN -0.318 nan 8.280 nan 0.000 0.523 157 K N 2.251 122.691 120.400 0.066 0.000 2.237 157 K HA 0.177 4.497 4.320 -0.000 0.000 0.270 157 K C 0.018 176.624 176.600 0.009 0.000 1.015 157 K CA -0.254 56.069 56.287 0.060 0.000 0.949 157 K CB 1.024 33.582 32.500 0.096 0.000 0.976 157 K HN 0.154 nan 8.250 nan 0.000 0.472 158 K N 0.000 120.407 120.400 0.012 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 158 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543