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 3lw7_1_A DATA FIRST_RESID 9 DATA SEQUENCE KVILITGMPG SGKSEFAKLL KERGAKVIVM SDVVRKRYSI EAXXXERLMD DATA SEQUENCE FAKRLREIYG DGVVARLCVE ELGTSNHDLV VFDGVRSLAE VEEFKRLLGD DATA SEQUENCE SVYIVAVHSP PKIRYKRMIE RLXXXXSKEI SELIRRDREE LKLGIGEVIA DATA SEQUENCE MADYIITNDS NYEEFKRRCE EVTDRVL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.681 176.600 0.134 0.000 0.988 9 K CA 0.000 56.380 56.287 0.156 0.000 0.838 9 K CB 0.000 32.587 32.500 0.145 0.000 1.064 10 V N 5.041 125.059 119.914 0.174 0.000 2.588 10 V HA 0.577 4.703 4.120 0.011 0.000 0.304 10 V C -0.396 175.806 176.094 0.180 0.000 1.042 10 V CA -0.788 61.587 62.300 0.125 0.000 0.877 10 V CB 1.869 33.763 31.823 0.119 0.000 0.996 10 V HN 0.613 nan 8.190 nan 0.000 0.425 11 I N 5.207 125.834 120.570 0.096 0.000 2.389 11 I HA 0.446 4.623 4.170 0.011 0.000 0.288 11 I C -0.752 175.405 176.117 0.067 0.000 0.999 11 I CA -0.462 60.913 61.300 0.126 0.000 1.129 11 I CB 1.714 39.754 38.000 0.067 0.000 1.288 11 I HN 0.358 nan 8.210 nan 0.000 0.444 12 L N 7.347 128.624 121.223 0.090 0.000 2.272 12 L HA 0.541 4.887 4.340 0.011 0.000 0.289 12 L C -0.313 176.637 176.870 0.134 0.000 1.032 12 L CA -0.486 54.383 54.840 0.049 0.000 0.810 12 L CB 1.088 43.137 42.059 -0.016 0.000 1.205 12 L HN 0.451 nan 8.230 nan 0.000 0.422 13 I N 2.501 123.153 120.570 0.138 0.000 2.331 13 I HA 0.369 4.545 4.170 0.011 0.000 0.292 13 I C 0.332 176.551 176.117 0.170 0.000 0.998 13 I CA 0.010 61.428 61.300 0.198 0.000 1.267 13 I CB 1.839 39.960 38.000 0.202 0.000 1.386 13 I HN 0.547 nan 8.210 nan 0.000 0.476 14 T N 3.795 118.453 114.554 0.174 0.000 2.901 14 T HA 0.893 5.250 4.350 0.011 0.000 0.293 14 T C -0.614 174.171 174.700 0.142 0.000 1.084 14 T CA -0.534 61.653 62.100 0.144 0.000 1.008 14 T CB 1.958 70.902 68.868 0.126 0.000 1.170 14 T HN 0.958 nan 8.240 nan 0.000 0.509 15 G N 2.615 111.486 108.800 0.117 0.000 2.384 15 G HA2 0.412 4.378 3.960 0.011 0.000 0.300 15 G HA3 0.412 4.378 3.960 0.011 0.000 0.300 15 G C -1.093 173.854 174.900 0.078 0.000 1.582 15 G CA -0.883 44.279 45.100 0.103 0.000 0.875 15 G HN 0.683 nan 8.290 nan 0.000 0.628 16 M N 0.490 120.126 119.600 0.060 0.000 2.207 16 M HA 0.265 4.751 4.480 0.011 0.000 0.311 16 M C -2.095 174.227 176.300 0.037 0.000 1.127 16 M CA -1.939 53.389 55.300 0.047 0.000 1.181 16 M CB -0.245 32.372 32.600 0.030 0.000 1.409 16 M HN 0.183 nan 8.290 nan 0.000 0.461 17 P HA 0.159 nan 4.420 nan 0.000 0.264 17 P C 0.649 177.970 177.300 0.034 0.000 1.193 17 P CA 0.753 63.882 63.100 0.049 0.000 0.763 17 P CB 0.277 32.017 31.700 0.067 0.000 0.810 18 G N 2.570 111.381 108.800 0.019 0.000 2.143 18 G HA2 -0.294 3.673 3.960 0.011 0.000 0.249 18 G HA3 -0.294 3.673 3.960 0.011 0.000 0.249 18 G C 1.027 175.895 174.900 -0.053 0.000 0.981 18 G CA 0.492 45.588 45.100 -0.005 0.000 0.665 18 G HN 0.586 nan 8.290 nan 0.000 0.528 19 S N -0.562 115.109 115.700 -0.049 0.000 2.489 19 S HA 0.375 4.852 4.470 0.011 0.000 0.228 19 S C 2.273 176.799 174.600 -0.124 0.000 0.995 19 S CA 1.352 59.496 58.200 -0.092 0.000 0.934 19 S CB 0.080 63.255 63.200 -0.041 0.000 0.771 19 S HN 2.348 nan 8.310 nan 0.000 0.522 20 G N 2.735 111.492 108.800 -0.071 0.000 2.143 20 G HA2 -0.366 3.600 3.960 0.011 0.000 0.248 20 G HA3 -0.366 3.600 3.960 0.011 0.000 0.248 20 G C 0.719 175.661 174.900 0.070 0.000 0.991 20 G CA 0.521 45.579 45.100 -0.070 0.000 0.689 20 G HN 0.746 nan 8.290 nan 0.000 0.522 21 K N 0.496 120.969 120.400 0.123 0.000 2.211 21 K HA -0.106 4.220 4.320 0.011 0.000 0.204 21 K C 2.475 179.233 176.600 0.263 0.000 1.047 21 K CA 2.140 58.577 56.287 0.250 0.000 0.935 21 K CB -0.417 32.204 32.500 0.202 0.000 0.728 21 K HN 0.896 nan 8.250 nan 0.000 0.452 22 S N 0.928 116.730 115.700 0.170 0.000 2.423 22 S HA -0.112 4.364 4.470 0.011 0.000 0.231 22 S C 1.661 176.361 174.600 0.167 0.000 1.014 22 S CA 0.861 59.140 58.200 0.131 0.000 0.965 22 S CB -0.105 63.142 63.200 0.080 0.000 0.785 22 S HN 0.488 nan 8.310 nan 0.000 0.495 23 E N 0.414 120.767 120.200 0.254 0.000 2.110 23 E HA -0.083 4.273 4.350 0.011 0.000 0.193 23 E C 1.640 178.484 176.600 0.407 0.000 0.988 23 E CA 1.356 57.968 56.400 0.353 0.000 0.804 23 E CB -0.318 29.681 29.700 0.500 0.000 0.745 23 E HN 0.766 nan 8.360 nan 0.000 0.458 24 F N 1.094 121.201 119.950 0.262 0.000 2.146 24 F HA -0.144 4.387 4.527 0.006 0.000 0.298 24 F C 2.285 178.107 175.800 0.036 0.000 1.096 24 F CA 0.859 58.905 58.000 0.077 0.000 1.275 24 F CB 0.044 39.091 39.000 0.079 0.000 1.008 24 F HN -0.012 nan 8.300 nan 0.000 0.480 25 A N 0.699 123.478 122.820 -0.068 0.000 1.883 25 A HA -0.274 4.052 4.320 0.011 0.000 0.217 25 A C 2.269 179.772 177.584 -0.135 0.000 1.186 25 A CA 1.996 53.919 52.037 -0.189 0.000 0.624 25 A CB -0.918 18.040 19.000 -0.071 0.000 0.822 25 A HN 0.470 nan 8.150 nan 0.000 0.444 26 K N -0.321 120.066 120.400 -0.021 0.000 2.063 26 K HA -0.115 4.211 4.320 0.011 0.000 0.208 26 K C 1.897 178.489 176.600 -0.013 0.000 1.048 26 K CA 1.574 57.860 56.287 -0.000 0.000 0.928 26 K CB -0.346 32.188 32.500 0.057 0.000 0.713 26 K HN 0.493 nan 8.250 nan 0.000 0.442 27 L N 0.946 122.174 121.223 0.008 0.000 2.131 27 L HA -0.193 4.153 4.340 0.011 0.000 0.210 27 L C 2.310 179.131 176.870 -0.081 0.000 1.092 27 L CA 0.879 55.719 54.840 -0.000 0.000 0.759 27 L CB -0.258 41.835 42.059 0.057 0.000 0.903 27 L HN 0.208 nan 8.230 nan 0.000 0.435 28 L N -0.895 120.213 121.223 -0.191 0.000 2.131 28 L HA -0.139 4.208 4.340 0.011 0.000 0.206 28 L C 2.576 179.356 176.870 -0.151 0.000 1.087 28 L CA 0.951 55.658 54.840 -0.222 0.000 0.767 28 L CB -0.417 41.411 42.059 -0.386 0.000 0.917 28 L HN 0.128 nan 8.230 nan 0.000 0.441 29 K N 0.422 120.744 120.400 -0.131 0.000 2.074 29 K HA -0.242 4.084 4.320 0.011 0.000 0.209 29 K C 1.962 178.525 176.600 -0.062 0.000 1.048 29 K CA 1.865 58.097 56.287 -0.091 0.000 0.926 29 K CB -0.143 32.314 32.500 -0.071 0.000 0.713 29 K HN 0.395 nan 8.250 nan 0.000 0.444 30 E N -0.378 119.793 120.200 -0.048 0.000 2.150 30 E HA -0.169 4.188 4.350 0.011 0.000 0.193 30 E C 2.153 178.733 176.600 -0.033 0.000 0.985 30 E CA 1.111 57.494 56.400 -0.029 0.000 0.814 30 E CB -0.076 29.618 29.700 -0.010 0.000 0.752 30 E HN 0.297 nan 8.360 nan 0.000 0.466 31 R N 0.706 121.177 120.500 -0.048 0.000 2.313 31 R HA 0.144 4.490 4.340 0.011 0.000 0.199 31 R C 1.602 177.875 176.300 -0.045 0.000 0.958 31 R CA 1.002 57.074 56.100 -0.046 0.000 1.047 31 R CB -0.701 29.565 30.300 -0.057 0.000 0.955 31 R HN 0.340 nan 8.270 nan 0.000 0.481 32 G N -2.611 106.160 108.800 -0.048 0.000 2.148 32 G HA2 0.170 4.136 3.960 0.011 0.000 0.203 32 G HA3 0.170 4.136 3.960 0.011 0.000 0.203 32 G C 0.455 175.327 174.900 -0.048 0.000 0.993 32 G CA 0.301 45.378 45.100 -0.038 0.000 0.661 32 G HN 1.480 nan 8.290 nan 0.000 0.518 33 A N -0.178 122.594 122.820 -0.080 0.000 2.371 33 A HA 0.705 5.031 4.320 0.011 0.000 0.257 33 A C 0.544 178.045 177.584 -0.139 0.000 1.089 33 A CA 0.472 52.443 52.037 -0.111 0.000 0.794 33 A CB 0.576 19.484 19.000 -0.154 0.000 1.029 33 A HN 0.832 nan 8.150 nan 0.000 0.488 34 K N 1.726 122.012 120.400 -0.190 0.000 2.349 34 K HA 0.410 4.736 4.320 0.011 0.000 0.289 34 K C -1.126 175.280 176.600 -0.324 0.000 1.064 34 K CA 0.285 56.409 56.287 -0.272 0.000 0.947 34 K CB 0.214 32.423 32.500 -0.485 0.000 1.007 34 K HN 0.317 nan 8.250 nan 0.000 0.478 35 V N 6.889 126.649 119.914 -0.257 0.000 2.448 35 V HA 0.471 4.597 4.120 0.011 0.000 0.295 35 V C -0.229 175.731 176.094 -0.224 0.000 1.025 35 V CA -0.763 61.379 62.300 -0.263 0.000 0.859 35 V CB 1.358 33.067 31.823 -0.189 0.000 0.988 35 V HN 0.692 nan 8.190 nan 0.000 0.431 36 I N 4.830 125.240 120.570 -0.267 0.000 2.418 36 I HA 0.384 4.560 4.170 0.011 0.000 0.287 36 I C -0.413 175.708 176.117 0.007 0.000 1.008 36 I CA -0.725 60.504 61.300 -0.119 0.000 1.104 36 I CB 2.128 40.058 38.000 -0.117 0.000 1.264 36 I HN 0.295 nan 8.210 nan 0.000 0.438 37 V N 7.393 127.331 119.914 0.039 0.000 2.408 37 V HA 0.142 4.269 4.120 0.011 0.000 0.267 37 V C 1.211 177.378 176.094 0.122 0.000 1.047 37 V CA -0.150 62.192 62.300 0.071 0.000 0.937 37 V CB 1.112 32.962 31.823 0.044 0.000 0.999 37 V HN 0.826 nan 8.190 nan 0.000 0.472 38 M N 2.918 122.615 119.600 0.162 0.000 2.213 38 M HA -0.149 4.337 4.480 0.011 0.000 0.263 38 M C 2.270 178.647 176.300 0.128 0.000 1.062 38 M CA 2.076 57.485 55.300 0.180 0.000 1.105 38 M CB -0.272 32.447 32.600 0.200 0.000 1.385 38 M HN 0.887 nan 8.290 nan 0.000 0.417 39 S N -0.349 115.411 115.700 0.101 0.000 2.406 39 S HA -0.125 4.352 4.470 0.011 0.000 0.228 39 S C 1.356 176.001 174.600 0.075 0.000 1.020 39 S CA 1.157 59.405 58.200 0.080 0.000 0.965 39 S CB -0.443 62.791 63.200 0.056 0.000 0.798 39 S HN 0.350 nan 8.310 nan 0.000 0.488 40 D N 1.728 122.171 120.400 0.072 0.000 2.144 40 D HA -0.035 4.611 4.640 0.011 0.000 0.199 40 D C 2.078 178.430 176.300 0.086 0.000 0.984 40 D CA 0.924 54.963 54.000 0.065 0.000 0.834 40 D CB -0.536 40.297 40.800 0.054 0.000 0.955 40 D HN 0.326 nan 8.370 nan 0.000 0.465 41 V N 0.492 120.470 119.914 0.106 0.000 2.261 41 V HA -0.209 3.917 4.120 0.011 0.000 0.246 41 V C 2.650 178.830 176.094 0.143 0.000 1.047 41 V CA 1.090 63.461 62.300 0.120 0.000 1.015 41 V CB -0.504 31.400 31.823 0.135 0.000 0.642 41 V HN 0.063 nan 8.190 nan 0.000 0.446 42 V N -0.276 119.732 119.914 0.156 0.000 2.392 42 V HA -0.283 3.843 4.120 0.011 0.000 0.249 42 V C 2.568 178.835 176.094 0.288 0.000 1.059 42 V CA 2.103 64.546 62.300 0.238 0.000 1.051 42 V CB -0.839 31.104 31.823 0.199 0.000 0.658 42 V HN 0.442 nan 8.190 nan 0.000 0.455 43 R N -0.298 120.301 120.500 0.164 0.000 2.096 43 R HA -0.146 4.201 4.340 0.011 0.000 0.235 43 R C 2.476 178.865 176.300 0.148 0.000 1.127 43 R CA 1.351 57.525 56.100 0.123 0.000 0.968 43 R CB -0.211 30.116 30.300 0.044 0.000 0.861 43 R HN 0.495 nan 8.270 nan 0.000 0.440 44 K N -0.075 120.400 120.400 0.125 0.000 2.026 44 K HA -0.109 4.218 4.320 0.011 0.000 0.208 44 K C 2.133 178.793 176.600 0.100 0.000 1.048 44 K CA 1.022 57.367 56.287 0.097 0.000 0.929 44 K CB -0.011 32.538 32.500 0.082 0.000 0.713 44 K HN 0.038 nan 8.250 nan 0.000 0.439 45 R N -0.022 120.579 120.500 0.169 0.000 2.105 45 R HA -0.169 4.177 4.340 0.011 0.000 0.239 45 R C 2.186 178.494 176.300 0.013 0.000 1.135 45 R CA 1.293 57.529 56.100 0.226 0.000 0.967 45 R CB -0.679 29.890 30.300 0.448 0.000 0.861 45 R HN 0.385 nan 8.270 nan 0.000 0.442 46 Y N 1.850 121.971 120.300 -0.298 0.000 2.145 46 Y HA -0.268 4.288 4.550 0.010 0.000 0.286 46 Y C 2.583 178.201 175.900 -0.470 0.000 1.145 46 Y CA 2.100 59.686 58.100 -0.856 0.000 1.148 46 Y CB -0.397 37.776 38.460 -0.478 0.000 0.981 46 Y HN 0.146 nan 8.280 nan 0.000 0.507 47 S N -0.202 115.398 115.700 -0.167 0.000 2.419 47 S HA -0.208 4.268 4.470 0.011 0.000 0.235 47 S C 1.843 176.321 174.600 -0.203 0.000 1.019 47 S CA 1.722 59.819 58.200 -0.173 0.000 0.982 47 S CB -0.986 62.205 63.200 -0.014 0.000 0.789 47 S HN 0.580 nan 8.310 nan 0.000 0.490 48 I N 0.863 121.334 120.570 -0.165 0.000 2.585 48 I HA 0.109 4.285 4.170 0.011 0.000 0.254 48 I C 2.014 178.054 176.117 -0.127 0.000 1.129 48 I CA 0.952 62.191 61.300 -0.102 0.000 1.455 48 I CB -0.049 37.939 38.000 -0.021 0.000 1.111 48 I HN 0.296 nan 8.210 nan 0.000 0.433 49 E N 0.636 120.714 120.200 -0.202 0.000 2.714 49 E HA 0.327 4.683 4.350 0.011 0.000 0.219 49 E C 0.324 176.808 176.600 -0.194 0.000 0.979 49 E CA -0.243 56.107 56.400 -0.083 0.000 1.092 49 E CB 0.959 30.772 29.700 0.189 0.000 1.049 49 E HN 0.298 nan 8.360 nan 0.000 0.487 55 R N 0.636 121.249 120.500 0.189 0.000 2.583 55 R HA 0.836 5.183 4.340 0.011 0.000 0.268 55 R C 1.276 177.640 176.300 0.107 0.000 1.101 55 R CA 0.234 56.404 56.100 0.116 0.000 1.180 55 R CB 0.211 30.546 30.300 0.058 0.000 1.128 55 R HN 1.271 nan 8.270 nan 0.000 0.568 56 L N 0.960 122.115 121.223 -0.112 0.000 2.083 56 L HA -0.065 4.281 4.340 0.011 0.000 0.209 56 L C 3.071 179.986 176.870 0.074 0.000 1.083 56 L CA 3.364 58.112 54.840 -0.155 0.000 0.752 56 L CB -0.462 41.423 42.059 -0.290 0.000 0.899 56 L HN 0.904 nan 8.230 nan 0.000 0.433 57 M N -1.992 117.638 119.600 0.050 0.000 2.229 57 M HA -0.138 4.348 4.480 0.011 0.000 0.264 57 M C 1.869 178.222 176.300 0.089 0.000 1.063 57 M CA 2.295 57.632 55.300 0.062 0.000 1.114 57 M CB -1.614 31.007 32.600 0.036 0.000 1.387 57 M HN 0.398 nan 8.290 nan 0.000 0.420 58 D N -0.174 120.297 120.400 0.119 0.000 2.117 58 D HA -0.092 4.555 4.640 0.011 0.000 0.197 58 D C 1.688 178.094 176.300 0.177 0.000 0.987 58 D CA 1.739 55.816 54.000 0.129 0.000 0.829 58 D CB -0.646 40.235 40.800 0.136 0.000 0.961 58 D HN 0.707 nan 8.370 nan 0.000 0.460 59 F N 1.652 121.670 119.950 0.112 0.000 2.206 59 F HA 0.037 4.570 4.527 0.010 0.000 0.298 59 F C 2.174 178.039 175.800 0.108 0.000 1.090 59 F CA 1.212 59.296 58.000 0.140 0.000 1.323 59 F CB -0.212 38.954 39.000 0.276 0.000 1.028 59 F HN -0.067 nan 8.300 nan 0.000 0.492 60 A N 0.594 123.401 122.820 -0.022 0.000 1.933 60 A HA -0.209 4.117 4.320 0.011 0.000 0.218 60 A C 2.345 179.864 177.584 -0.108 0.000 1.175 60 A CA 1.755 53.720 52.037 -0.121 0.000 0.628 60 A CB -0.858 18.152 19.000 0.016 0.000 0.814 60 A HN 0.493 nan 8.150 nan 0.000 0.444 61 K N -0.417 119.955 120.400 -0.047 0.000 2.026 61 K HA -0.170 4.156 4.320 0.011 0.000 0.208 61 K C 2.310 178.867 176.600 -0.071 0.000 1.048 61 K CA 1.526 57.790 56.287 -0.039 0.000 0.929 61 K CB -0.218 32.279 32.500 -0.005 0.000 0.713 61 K HN 0.412 nan 8.250 nan 0.000 0.439 62 R N 0.188 120.634 120.500 -0.090 0.000 2.096 62 R HA -0.125 4.221 4.340 0.011 0.000 0.235 62 R C 2.279 178.483 176.300 -0.161 0.000 1.127 62 R CA 1.097 57.132 56.100 -0.107 0.000 0.968 62 R CB -0.176 30.084 30.300 -0.067 0.000 0.861 62 R HN 0.129 nan 8.270 nan 0.000 0.440 63 L N 0.905 121.997 121.223 -0.220 0.000 2.012 63 L HA -0.177 4.169 4.340 0.011 0.000 0.210 63 L C 2.343 179.201 176.870 -0.021 0.000 1.073 63 L CA 1.787 56.562 54.840 -0.108 0.000 0.748 63 L CB -0.625 41.303 42.059 -0.219 0.000 0.891 63 L HN 0.146 nan 8.230 nan 0.000 0.431 64 R N -0.680 119.784 120.500 -0.059 0.000 2.081 64 R HA -0.179 4.167 4.340 0.011 0.000 0.235 64 R C 2.277 178.545 176.300 -0.053 0.000 1.131 64 R CA 1.616 57.694 56.100 -0.036 0.000 0.960 64 R CB -0.624 29.654 30.300 -0.038 0.000 0.856 64 R HN 0.560 nan 8.270 nan 0.000 0.436 65 E N 1.354 121.504 120.200 -0.082 0.000 2.047 65 E HA -0.131 4.225 4.350 0.011 0.000 0.191 65 E C 1.894 178.406 176.600 -0.147 0.000 0.987 65 E CA 1.421 57.765 56.400 -0.093 0.000 0.799 65 E CB -0.651 28.998 29.700 -0.084 0.000 0.752 65 E HN 0.370 nan 8.360 nan 0.000 0.449 66 I N -1.175 119.244 120.570 -0.251 0.000 2.202 66 I HA -0.160 4.016 4.170 0.011 0.000 0.242 66 I C 2.223 178.054 176.117 -0.478 0.000 1.091 66 I CA 1.380 62.400 61.300 -0.466 0.000 1.368 66 I CB -0.021 37.495 38.000 -0.806 0.000 1.058 66 I HN 0.329 nan 8.210 nan 0.000 0.410 67 Y N 0.230 120.493 120.300 -0.061 0.000 2.442 67 Y HA 0.465 5.021 4.550 0.011 0.000 0.250 67 Y C 1.077 176.940 175.900 -0.061 0.000 1.113 67 Y CA 0.122 58.187 58.100 -0.059 0.000 1.273 67 Y CB 0.193 38.612 38.460 -0.067 0.000 1.138 67 Y HN 0.154 nan 8.280 nan 0.000 0.522 68 G N 0.097 108.927 108.800 0.049 0.000 2.515 68 G HA2 -0.184 3.783 3.960 0.011 0.000 0.686 68 G HA3 -0.184 3.783 3.960 0.011 0.000 0.686 68 G C -0.451 174.447 174.900 -0.004 0.000 1.274 68 G CA -0.362 44.743 45.100 0.010 0.000 0.874 68 G HN 0.004 nan 8.290 nan 0.000 0.631 69 D N -0.012 120.375 120.400 -0.021 0.000 2.310 69 D HA 0.008 4.654 4.640 0.011 0.000 0.212 69 D C 2.327 178.598 176.300 -0.049 0.000 0.965 69 D CA 1.698 55.680 54.000 -0.029 0.000 0.879 69 D CB -0.228 40.557 40.800 -0.024 0.000 0.921 69 D HN 0.777 nan 8.370 nan 0.000 0.510 70 G N 0.312 109.072 108.800 -0.067 0.000 3.042 70 G HA2 -0.045 3.921 3.960 0.011 0.000 0.212 70 G HA3 -0.045 3.921 3.960 0.011 0.000 0.212 70 G C 1.602 176.408 174.900 -0.157 0.000 1.166 70 G CA -0.032 44.993 45.100 -0.126 0.000 0.767 70 G HN 0.192 nan 8.290 nan 0.000 0.546 71 V N 0.902 120.759 119.914 -0.095 0.000 2.278 71 V HA -0.260 3.867 4.120 0.011 0.000 0.251 71 V C 2.867 178.879 176.094 -0.137 0.000 1.062 71 V CA 2.500 64.742 62.300 -0.097 0.000 1.038 71 V CB -0.268 31.546 31.823 -0.015 0.000 0.646 71 V HN 0.232 nan 8.190 nan 0.000 0.447 72 V N 0.409 120.252 119.914 -0.119 0.000 2.490 72 V HA -0.181 3.945 4.120 0.011 0.000 0.250 72 V C 2.753 178.729 176.094 -0.196 0.000 1.061 72 V CA 1.860 64.100 62.300 -0.099 0.000 1.064 72 V CB -1.446 30.359 31.823 -0.030 0.000 0.670 72 V HN 0.659 nan 8.190 nan 0.000 0.461 73 A N 0.256 122.834 122.820 -0.403 0.000 1.877 73 A HA -0.208 4.118 4.320 0.011 0.000 0.216 73 A C 2.431 179.641 177.584 -0.623 0.000 1.186 73 A CA 1.748 53.240 52.037 -0.909 0.000 0.620 73 A CB -0.485 17.697 19.000 -1.363 0.000 0.822 73 A HN 0.479 nan 8.150 nan 0.000 0.443 74 R N -0.546 119.724 120.500 -0.384 0.000 2.083 74 R HA -0.102 4.244 4.340 0.011 0.000 0.237 74 R C 2.097 178.307 176.300 -0.150 0.000 1.137 74 R CA 1.591 57.550 56.100 -0.235 0.000 0.951 74 R CB -0.620 29.570 30.300 -0.183 0.000 0.851 74 R HN 0.521 nan 8.270 nan 0.000 0.434 75 L N -0.178 120.968 121.223 -0.128 0.000 2.079 75 L HA -0.261 4.085 4.340 0.011 0.000 0.210 75 L C 2.616 179.499 176.870 0.021 0.000 1.081 75 L CA 1.079 55.890 54.840 -0.049 0.000 0.752 75 L CB -0.470 41.573 42.059 -0.027 0.000 0.896 75 L HN 0.359 nan 8.230 nan 0.000 0.433 76 C N -1.244 118.074 119.300 0.029 0.000 2.457 76 C HA -0.074 4.392 4.460 0.011 0.000 0.278 76 C C 2.808 177.967 174.990 0.281 0.000 1.309 76 C CA 0.176 59.317 59.018 0.205 0.000 1.735 76 C CB -0.336 27.567 27.740 0.271 0.000 1.992 76 C HN 0.332 nan 8.230 nan 0.000 0.493 77 V N 0.911 120.895 119.914 0.117 0.000 2.427 77 V HA -0.166 3.960 4.120 0.011 0.000 0.248 77 V C 2.543 178.713 176.094 0.127 0.000 1.051 77 V CA 1.743 64.139 62.300 0.160 0.000 1.048 77 V CB -0.617 31.239 31.823 0.055 0.000 0.666 77 V HN 0.501 nan 8.190 nan 0.000 0.456 78 E N 0.106 120.346 120.200 0.067 0.000 2.085 78 E HA -0.267 4.089 4.350 0.011 0.000 0.194 78 E C 2.221 178.870 176.600 0.081 0.000 0.994 78 E CA 1.637 58.070 56.400 0.055 0.000 0.801 78 E CB -0.164 29.548 29.700 0.020 0.000 0.743 78 E HN 0.703 nan 8.360 nan 0.000 0.453 79 E N 1.035 121.300 120.200 0.108 0.000 2.106 79 E HA -0.091 4.266 4.350 0.011 0.000 0.192 79 E C 2.142 178.808 176.600 0.110 0.000 0.984 79 E CA 0.447 56.912 56.400 0.108 0.000 0.806 79 E CB -0.346 29.430 29.700 0.127 0.000 0.750 79 E HN 0.179 nan 8.360 nan 0.000 0.458 80 L N -0.529 120.788 121.223 0.156 0.000 2.017 80 L HA -0.033 4.314 4.340 0.011 0.000 0.208 80 L C 1.236 178.189 176.870 0.139 0.000 1.073 80 L CA 1.374 56.294 54.840 0.133 0.000 0.745 80 L CB -0.880 41.313 42.059 0.224 0.000 0.894 80 L HN 0.459 nan 8.230 nan 0.000 0.432 81 G N -1.027 107.850 108.800 0.130 0.000 2.741 81 G HA2 -0.258 3.708 3.960 0.011 0.000 0.222 81 G HA3 -0.258 3.708 3.960 0.011 0.000 0.222 81 G C -0.095 174.876 174.900 0.117 0.000 1.364 81 G CA -0.172 44.992 45.100 0.107 0.000 0.866 81 G HN 0.259 nan 8.290 nan 0.000 0.555 82 T N 0.747 115.349 114.554 0.081 0.000 2.997 82 T HA 0.629 4.986 4.350 0.011 0.000 0.311 82 T C 0.059 174.780 174.700 0.034 0.000 1.079 82 T CA 0.585 62.721 62.100 0.060 0.000 0.982 82 T CB 0.819 69.708 68.868 0.036 0.000 1.032 82 T HN 1.071 nan 8.240 nan 0.000 0.581 83 S N 1.632 117.347 115.700 0.025 0.000 2.547 83 S HA 0.637 5.113 4.470 0.011 0.000 0.270 83 S C -0.241 174.179 174.600 -0.301 0.000 1.150 83 S CA -0.740 57.382 58.200 -0.132 0.000 0.850 83 S CB 0.930 64.037 63.200 -0.155 0.000 1.118 83 S HN 0.869 nan 8.310 nan 0.000 0.461 84 N N 2.629 121.124 118.700 -0.342 0.000 2.497 84 N HA 0.499 5.246 4.740 0.011 0.000 0.271 84 N C -0.768 174.415 175.510 -0.545 0.000 1.142 84 N CA -0.037 52.838 53.050 -0.291 0.000 0.965 84 N CB 0.185 38.587 38.487 -0.143 0.000 1.077 84 N HN 0.614 nan 8.380 nan 0.000 0.462 85 H N -0.643 118.427 119.070 0.001 0.000 2.771 85 H HA 0.367 4.925 4.556 0.003 0.000 0.361 85 H C 1.064 176.387 175.328 -0.009 0.000 1.108 85 H CA 0.068 56.109 56.048 -0.013 0.000 1.201 85 H CB 1.522 31.267 29.762 -0.029 0.000 1.681 85 H HN 0.740 nan 8.280 nan 0.000 0.534 86 D N 2.987 123.443 120.400 0.093 0.000 2.144 86 D HA 0.017 4.663 4.640 0.011 0.000 0.199 86 D C 0.695 177.024 176.300 0.050 0.000 0.984 86 D CA 0.936 54.967 54.000 0.052 0.000 0.834 86 D CB 0.754 41.569 40.800 0.025 0.000 0.955 86 D HN 0.245 nan 8.370 nan 0.000 0.465 87 L N 0.171 121.417 121.223 0.039 0.000 2.516 87 L HA 0.495 4.842 4.340 0.011 0.000 0.267 87 L C -1.624 175.196 176.870 -0.084 0.000 0.957 87 L CA -0.634 54.197 54.840 -0.013 0.000 0.860 87 L CB 2.395 44.427 42.059 -0.045 0.000 1.265 87 L HN 0.096 nan 8.230 nan 0.000 0.403 88 V N 4.873 124.716 119.914 -0.118 0.000 2.513 88 V HA 0.565 4.691 4.120 0.011 0.000 0.299 88 V C -0.320 175.570 176.094 -0.341 0.000 1.035 88 V CA -0.567 61.556 62.300 -0.295 0.000 0.889 88 V CB 2.228 33.876 31.823 -0.291 0.000 0.988 88 V HN 0.445 nan 8.190 nan 0.000 0.440 89 V N 4.786 124.400 119.914 -0.500 0.000 2.531 89 V HA 0.533 4.660 4.120 0.011 0.000 0.301 89 V C -1.061 174.673 176.094 -0.600 0.000 1.034 89 V CA -0.507 61.543 62.300 -0.417 0.000 0.865 89 V CB 1.748 33.382 31.823 -0.316 0.000 0.995 89 V HN 0.685 nan 8.190 nan 0.000 0.424 90 F N 2.612 122.443 119.950 -0.198 0.000 2.375 90 F HA 0.446 4.979 4.527 0.011 0.000 0.361 90 F C 0.177 175.924 175.800 -0.089 0.000 1.117 90 F CA -0.699 57.201 58.000 -0.167 0.000 1.037 90 F CB 1.368 40.152 39.000 -0.360 0.000 1.192 90 F HN 0.438 nan 8.300 nan 0.000 0.452 91 D N 2.580 123.043 120.400 0.105 0.000 2.359 91 D HA 0.470 5.117 4.640 0.011 0.000 0.230 91 D C 0.665 177.042 176.300 0.129 0.000 1.118 91 D CA 0.049 54.102 54.000 0.088 0.000 0.844 91 D CB 1.013 41.835 40.800 0.037 0.000 1.059 91 D HN 0.822 nan 8.370 nan 0.000 0.493 92 G N 2.804 111.686 108.800 0.136 0.000 2.189 92 G HA2 -0.143 3.823 3.960 0.011 0.000 0.113 92 G HA3 -0.143 3.823 3.960 0.011 0.000 0.113 92 G C -0.011 174.975 174.900 0.143 0.000 1.038 92 G CA -0.178 45.000 45.100 0.130 0.000 0.704 92 G HN 0.515 nan 8.290 nan 0.000 0.490 93 V N 1.203 121.212 119.914 0.157 0.000 2.585 93 V HA 0.268 4.395 4.120 0.011 0.000 0.296 93 V C 1.544 177.713 176.094 0.124 0.000 1.035 93 V CA 0.213 62.614 62.300 0.169 0.000 1.084 93 V CB 1.115 33.048 31.823 0.184 0.000 0.953 93 V HN 0.448 nan 8.190 nan 0.000 0.483 94 R N 2.266 122.828 120.500 0.105 0.000 2.344 94 R HA 0.228 4.574 4.340 0.011 0.000 0.209 94 R C 0.468 176.805 176.300 0.061 0.000 0.886 94 R CA 0.498 56.643 56.100 0.076 0.000 1.040 94 R CB 0.727 31.064 30.300 0.062 0.000 1.114 94 R HN 0.793 nan 8.270 nan 0.000 0.547 95 S N -1.168 114.569 115.700 0.061 0.000 2.596 95 S HA 0.369 4.845 4.470 0.011 0.000 0.270 95 S C 0.599 175.226 174.600 0.045 0.000 1.155 95 S CA -0.846 57.379 58.200 0.042 0.000 0.827 95 S CB 1.360 64.573 63.200 0.021 0.000 1.130 95 S HN -0.019 nan 8.310 nan 0.000 0.467 96 L N 1.021 122.264 121.223 0.033 0.000 2.217 96 L HA 0.070 4.417 4.340 0.011 0.000 0.211 96 L C 2.897 179.775 176.870 0.013 0.000 1.107 96 L CA 1.304 56.162 54.840 0.030 0.000 0.783 96 L CB -0.834 41.238 42.059 0.021 0.000 0.919 96 L HN 0.960 nan 8.230 nan 0.000 0.442 97 A N 0.236 123.055 122.820 -0.003 0.000 1.902 97 A HA -0.229 4.098 4.320 0.011 0.000 0.217 97 A C 2.156 179.705 177.584 -0.059 0.000 1.181 97 A CA 1.679 53.699 52.037 -0.028 0.000 0.623 97 A CB -0.321 18.660 19.000 -0.031 0.000 0.818 97 A HN 0.445 nan 8.150 nan 0.000 0.443 98 E N -0.455 119.715 120.200 -0.050 0.000 2.047 98 E HA -0.106 4.251 4.350 0.011 0.000 0.191 98 E C 2.010 178.582 176.600 -0.046 0.000 0.987 98 E CA 1.189 57.518 56.400 -0.119 0.000 0.799 98 E CB -0.305 29.372 29.700 -0.037 0.000 0.752 98 E HN 0.364 nan 8.360 nan 0.000 0.449 99 V N 1.544 121.526 119.914 0.114 0.000 2.282 99 V HA -0.277 3.850 4.120 0.011 0.000 0.249 99 V C 2.236 178.393 176.094 0.105 0.000 1.057 99 V CA 2.001 64.415 62.300 0.191 0.000 1.032 99 V CB -0.451 31.441 31.823 0.116 0.000 0.645 99 V HN 0.179 nan 8.190 nan 0.000 0.447 100 E N -0.205 120.010 120.200 0.024 0.000 2.110 100 E HA -0.166 4.190 4.350 0.011 0.000 0.193 100 E C 2.300 178.877 176.600 -0.039 0.000 0.988 100 E CA 0.965 57.362 56.400 -0.005 0.000 0.804 100 E CB -0.226 29.464 29.700 -0.017 0.000 0.745 100 E HN 0.532 nan 8.360 nan 0.000 0.458 101 E N -0.633 119.498 120.200 -0.115 0.000 2.072 101 E HA -0.126 4.231 4.350 0.011 0.000 0.191 101 E C 1.966 178.453 176.600 -0.189 0.000 0.985 101 E CA 0.571 56.856 56.400 -0.192 0.000 0.801 101 E CB -0.324 29.189 29.700 -0.312 0.000 0.750 101 E HN 0.307 nan 8.360 nan 0.000 0.452 102 F N 1.735 121.613 119.950 -0.120 0.000 2.126 102 F HA -0.149 4.388 4.527 0.015 0.000 0.299 102 F C 2.328 178.084 175.800 -0.073 0.000 1.096 102 F CA 1.151 59.067 58.000 -0.140 0.000 1.255 102 F CB -0.319 38.575 39.000 -0.177 0.000 0.997 102 F HN -0.045 nan 8.300 nan 0.000 0.479 103 K N -0.213 120.265 120.400 0.130 0.000 2.057 103 K HA -0.180 4.146 4.320 0.011 0.000 0.207 103 K C 2.268 178.886 176.600 0.029 0.000 1.049 103 K CA 1.277 57.598 56.287 0.057 0.000 0.931 103 K CB -0.284 32.231 32.500 0.025 0.000 0.714 103 K HN 0.177 nan 8.250 nan 0.000 0.440 104 R N 1.254 121.759 120.500 0.009 0.000 2.075 104 R HA -0.083 4.263 4.340 0.011 0.000 0.232 104 R C 2.186 178.490 176.300 0.006 0.000 1.126 104 R CA 1.096 57.194 56.100 -0.004 0.000 0.963 104 R CB -0.122 30.164 30.300 -0.024 0.000 0.858 104 R HN 0.118 nan 8.270 nan 0.000 0.435 105 L N 0.095 121.324 121.223 0.009 0.000 2.131 105 L HA -0.057 4.289 4.340 0.011 0.000 0.206 105 L C 1.904 178.812 176.870 0.063 0.000 1.087 105 L CA 0.864 55.719 54.840 0.025 0.000 0.767 105 L CB 0.038 42.101 42.059 0.007 0.000 0.917 105 L HN 0.237 nan 8.230 nan 0.000 0.441 106 L N -1.798 119.478 121.223 0.088 0.000 2.701 106 L HA 0.404 4.750 4.340 0.011 0.000 0.238 106 L C 1.016 177.929 176.870 0.071 0.000 1.106 106 L CA 0.291 55.195 54.840 0.108 0.000 0.898 106 L CB 0.330 42.491 42.059 0.170 0.000 1.188 106 L HN 0.359 nan 8.230 nan 0.000 0.508 107 G N 1.564 110.392 108.800 0.046 0.000 2.416 107 G HA2 -0.232 3.734 3.960 0.011 0.000 0.203 107 G HA3 -0.232 3.734 3.960 0.011 0.000 0.203 107 G C -0.362 174.535 174.900 -0.004 0.000 1.227 107 G CA 0.045 45.158 45.100 0.022 0.000 1.041 107 G HN 0.228 nan 8.290 nan 0.000 0.546 108 D N -0.524 119.865 120.400 -0.018 0.000 2.369 108 D HA 0.232 4.878 4.640 0.011 0.000 0.211 108 D C 1.141 177.372 176.300 -0.116 0.000 1.077 108 D CA 0.792 54.761 54.000 -0.053 0.000 0.842 108 D CB 0.531 41.315 40.800 -0.027 0.000 0.947 108 D HN 0.280 nan 8.370 nan 0.000 0.509 109 S N 0.604 116.243 115.700 -0.102 0.000 2.449 109 S HA 0.267 4.743 4.470 0.011 0.000 0.237 109 S C -0.152 174.280 174.600 -0.280 0.000 1.214 109 S CA -0.489 57.618 58.200 -0.155 0.000 1.226 109 S CB 0.593 63.829 63.200 0.061 0.000 0.904 109 S HN 0.070 nan 8.310 nan 0.000 0.490 110 V N 2.373 122.034 119.914 -0.422 0.000 2.398 110 V HA 0.509 4.635 4.120 0.011 0.000 0.286 110 V C -0.967 174.827 176.094 -0.499 0.000 1.026 110 V CA -0.590 61.536 62.300 -0.290 0.000 0.868 110 V CB 0.722 32.487 31.823 -0.097 0.000 0.982 110 V HN 0.470 nan 8.190 nan 0.000 0.443 111 Y N 3.948 124.294 120.300 0.076 0.000 2.462 111 Y HA 0.646 5.198 4.550 0.003 0.000 0.346 111 Y C -0.023 175.942 175.900 0.108 0.000 0.976 111 Y CA -0.840 57.324 58.100 0.106 0.000 1.044 111 Y CB 1.854 40.413 38.460 0.165 0.000 1.230 111 Y HN 0.448 nan 8.280 nan 0.000 0.455 112 I N 3.515 124.237 120.570 0.254 0.000 2.331 112 I HA 0.387 4.563 4.170 0.011 0.000 0.292 112 I C -0.852 175.414 176.117 0.247 0.000 0.998 112 I CA -0.720 60.698 61.300 0.197 0.000 1.267 112 I CB 0.982 39.058 38.000 0.127 0.000 1.386 112 I HN 0.257 nan 8.210 nan 0.000 0.476 113 V N 6.299 126.366 119.914 0.255 0.000 2.378 113 V HA 0.586 4.712 4.120 0.011 0.000 0.288 113 V C 0.284 176.499 176.094 0.202 0.000 1.016 113 V CA -0.585 61.868 62.300 0.256 0.000 0.840 113 V CB 1.438 33.454 31.823 0.323 0.000 0.994 113 V HN 0.823 nan 8.190 nan 0.000 0.431 114 A N 4.966 127.878 122.820 0.153 0.000 2.309 114 A HA 0.785 5.112 4.320 0.011 0.000 0.298 114 A C -0.458 177.206 177.584 0.134 0.000 1.165 114 A CA -0.444 51.677 52.037 0.140 0.000 0.821 114 A CB 1.142 20.212 19.000 0.115 0.000 1.102 114 A HN 0.659 nan 8.150 nan 0.000 0.500 115 V N 3.506 123.515 119.914 0.158 0.000 2.347 115 V HA 0.246 4.372 4.120 0.011 0.000 0.280 115 V C -0.259 175.924 176.094 0.148 0.000 1.021 115 V CA -0.290 62.111 62.300 0.168 0.000 0.847 115 V CB 0.758 32.711 31.823 0.216 0.000 0.990 115 V HN 0.973 nan 8.190 nan 0.000 0.444 116 H N 3.242 122.336 119.070 0.041 0.000 2.467 116 H HA 0.707 5.269 4.556 0.010 0.000 0.326 116 H C -0.363 174.947 175.328 -0.030 0.000 1.094 116 H CA 0.008 56.060 56.048 0.006 0.000 1.253 116 H CB 1.452 31.218 29.762 0.008 0.000 1.439 116 H HN 0.650 nan 8.280 nan 0.000 0.479 117 S N 6.378 121.639 115.700 -0.732 0.000 2.541 117 S HA 0.340 4.816 4.470 0.011 0.000 0.280 117 S C -2.771 171.352 174.600 -0.795 0.000 1.112 117 S CA -1.315 56.494 58.200 -0.651 0.000 0.925 117 S CB 1.927 64.924 63.200 -0.339 0.000 1.067 117 S HN 0.610 nan 8.310 nan 0.000 0.479 118 P HA 0.222 nan 4.420 nan 0.000 0.270 118 P C -2.186 174.915 177.300 -0.332 0.000 1.223 118 P CA -1.235 61.693 63.100 -0.287 0.000 0.785 118 P CB -0.188 31.440 31.700 -0.120 0.000 0.923 119 P HA -0.136 nan 4.420 nan 0.000 0.215 119 P C 1.315 178.044 177.300 -0.952 0.000 1.153 119 P CA 2.023 64.704 63.100 -0.697 0.000 0.853 119 P CB -0.090 31.312 31.700 -0.497 0.000 0.788 120 K N -0.954 119.176 120.400 -0.451 0.000 2.097 120 K HA -0.063 4.263 4.320 0.011 0.000 0.205 120 K C 1.992 178.498 176.600 -0.156 0.000 1.050 120 K CA 1.013 57.169 56.287 -0.219 0.000 0.938 120 K CB -0.472 31.990 32.500 -0.064 0.000 0.718 120 K HN 0.076 nan 8.250 nan 0.000 0.442 121 I N 1.334 121.795 120.570 -0.181 0.000 2.179 121 I HA -0.247 3.929 4.170 0.011 0.000 0.242 121 I C 2.160 178.198 176.117 -0.132 0.000 1.088 121 I CA 1.526 62.746 61.300 -0.134 0.000 1.357 121 I CB -0.998 36.915 38.000 -0.145 0.000 1.051 121 I HN 0.185 nan 8.210 nan 0.000 0.409 122 R N -0.222 120.152 120.500 -0.210 0.000 2.091 122 R HA -0.207 4.139 4.340 0.011 0.000 0.238 122 R C 2.384 178.698 176.300 0.024 0.000 1.136 122 R CA 1.443 57.462 56.100 -0.134 0.000 0.959 122 R CB -0.448 29.740 30.300 -0.187 0.000 0.856 122 R HN 0.302 nan 8.270 nan 0.000 0.437 123 Y N 1.086 121.363 120.300 -0.037 0.000 2.181 123 Y HA -0.170 4.387 4.550 0.011 0.000 0.288 123 Y C 2.345 178.230 175.900 -0.025 0.000 1.146 123 Y CA 0.658 58.743 58.100 -0.026 0.000 1.164 123 Y CB -0.701 37.747 38.460 -0.019 0.000 0.982 123 Y HN 0.014 nan 8.280 nan 0.000 0.515 124 K N 0.500 120.976 120.400 0.127 0.000 2.057 124 K HA -0.186 4.140 4.320 0.011 0.000 0.207 124 K C 2.228 178.846 176.600 0.031 0.000 1.049 124 K CA 1.361 57.683 56.287 0.059 0.000 0.931 124 K CB -0.059 32.456 32.500 0.026 0.000 0.714 124 K HN 0.197 nan 8.250 nan 0.000 0.440 125 R N -0.059 120.450 120.500 0.014 0.000 2.091 125 R HA -0.102 4.244 4.340 0.011 0.000 0.238 125 R C 2.431 178.738 176.300 0.012 0.000 1.136 125 R CA 1.985 58.084 56.100 -0.001 0.000 0.959 125 R CB -0.206 30.079 30.300 -0.024 0.000 0.856 125 R HN 0.296 nan 8.270 nan 0.000 0.437 126 M N -0.101 119.520 119.600 0.036 0.000 2.156 126 M HA -0.103 4.383 4.480 0.011 0.000 0.264 126 M C 2.238 178.551 176.300 0.023 0.000 1.067 126 M CA 1.513 56.833 55.300 0.034 0.000 1.131 126 M CB -0.149 32.486 32.600 0.059 0.000 1.368 126 M HN 0.114 nan 8.290 nan 0.000 0.416 127 I N 0.106 120.693 120.570 0.029 0.000 2.361 127 I HA -0.248 3.928 4.170 0.011 0.000 0.251 127 I C 1.724 177.846 176.117 0.008 0.000 1.133 127 I CA 1.301 62.610 61.300 0.014 0.000 1.413 127 I CB -0.294 37.718 38.000 0.019 0.000 1.073 127 I HN 0.337 nan 8.210 nan 0.000 0.424 128 E N 0.841 121.046 120.200 0.009 0.000 2.502 128 E HA -0.007 4.350 4.350 0.011 0.000 0.194 128 E C 1.144 177.743 176.600 -0.002 0.000 1.062 128 E CA -0.227 56.174 56.400 0.002 0.000 0.867 128 E CB -0.032 29.669 29.700 0.000 0.000 0.888 128 E HN 0.438 nan 8.360 nan 0.000 0.510 129 R N 1.260 121.760 120.500 -0.001 0.000 2.640 129 R HA 0.145 4.492 4.340 0.011 0.000 0.270 129 R C 0.194 176.491 176.300 -0.004 0.000 1.024 129 R CA 0.195 56.293 56.100 -0.003 0.000 1.085 129 R CB -0.609 29.690 30.300 -0.001 0.000 0.963 129 R HN 0.048 nan 8.270 nan 0.000 0.426 136 K N 1.147 121.528 120.400 -0.033 0.000 2.402 136 K HA 0.297 4.624 4.320 0.011 0.000 0.204 136 K C 0.530 177.096 176.600 -0.056 0.000 1.056 136 K CA 0.447 56.711 56.287 -0.039 0.000 1.069 136 K CB 0.731 33.217 32.500 -0.023 0.000 0.888 136 K HN 0.786 nan 8.250 nan 0.000 0.546 137 E N 1.250 121.416 120.200 -0.058 0.000 2.414 137 E HA -0.049 4.307 4.350 0.011 0.000 0.263 137 E C 0.710 177.241 176.600 -0.114 0.000 1.000 137 E CA -0.030 56.329 56.400 -0.068 0.000 0.914 137 E CB 0.244 29.913 29.700 -0.053 0.000 0.948 137 E HN 0.256 nan 8.360 nan 0.000 0.444 138 I N 2.176 122.671 120.570 -0.125 0.000 2.264 138 I HA -0.270 3.906 4.170 0.011 0.000 0.248 138 I C 2.572 178.556 176.117 -0.221 0.000 1.111 138 I CA 2.677 63.853 61.300 -0.207 0.000 1.382 138 I CB -0.097 37.822 38.000 -0.134 0.000 1.060 138 I HN 0.709 nan 8.210 nan 0.000 0.418 139 S N -0.424 115.199 115.700 -0.128 0.000 2.382 139 S HA -0.247 4.230 4.470 0.011 0.000 0.228 139 S C 2.034 176.571 174.600 -0.105 0.000 1.027 139 S CA 1.400 59.541 58.200 -0.098 0.000 0.991 139 S CB -0.606 62.559 63.200 -0.058 0.000 0.823 139 S HN 0.562 nan 8.310 nan 0.000 0.469 140 E N 1.435 121.572 120.200 -0.104 0.000 2.107 140 E HA 0.081 4.438 4.350 0.011 0.000 0.191 140 E C 1.910 178.442 176.600 -0.113 0.000 0.982 140 E CA 0.989 57.337 56.400 -0.086 0.000 0.809 140 E CB -0.483 29.178 29.700 -0.065 0.000 0.756 140 E HN 0.663 nan 8.360 nan 0.000 0.459 141 L N -0.169 120.933 121.223 -0.202 0.000 2.156 141 L HA -0.070 4.277 4.340 0.011 0.000 0.208 141 L C 2.334 179.051 176.870 -0.255 0.000 1.095 141 L CA 0.722 55.403 54.840 -0.266 0.000 0.770 141 L CB -0.350 41.415 42.059 -0.491 0.000 0.914 141 L HN 0.170 nan 8.230 nan 0.000 0.439 142 I N 0.260 120.657 120.570 -0.288 0.000 2.202 142 I HA -0.297 3.879 4.170 0.011 0.000 0.242 142 I C 3.345 179.450 176.117 -0.020 0.000 1.091 142 I CA 1.462 62.697 61.300 -0.107 0.000 1.368 142 I CB -0.457 37.493 38.000 -0.084 0.000 1.058 142 I HN 0.226 nan 8.210 nan 0.000 0.410 143 R N 0.743 121.220 120.500 -0.039 0.000 2.120 143 R HA -0.141 4.205 4.340 0.011 0.000 0.234 143 R C 2.156 178.458 176.300 0.003 0.000 1.123 143 R CA 1.820 57.912 56.100 -0.012 0.000 0.975 143 R CB -1.303 28.985 30.300 -0.019 0.000 0.866 143 R HN 0.340 nan 8.270 nan 0.000 0.446 144 R N -0.020 120.479 120.500 -0.002 0.000 2.119 144 R HA -0.024 4.322 4.340 0.011 0.000 0.222 144 R C 1.627 177.955 176.300 0.045 0.000 1.088 144 R CA 1.236 57.346 56.100 0.017 0.000 0.984 144 R CB -0.067 30.238 30.300 0.008 0.000 0.884 144 R HN 0.488 nan 8.270 nan 0.000 0.447 145 D N -0.026 120.417 120.400 0.072 0.000 2.097 145 D HA -0.164 4.482 4.640 0.011 0.000 0.195 145 D C 2.250 178.591 176.300 0.068 0.000 0.989 145 D CA 1.921 55.979 54.000 0.098 0.000 0.827 145 D CB -0.166 40.730 40.800 0.160 0.000 0.966 145 D HN 0.280 nan 8.370 nan 0.000 0.456 146 R N 0.855 121.388 120.500 0.056 0.000 2.096 146 R HA -0.083 4.263 4.340 0.011 0.000 0.235 146 R C 2.247 178.567 176.300 0.033 0.000 1.127 146 R CA 2.295 58.420 56.100 0.042 0.000 0.968 146 R CB -1.869 28.451 30.300 0.033 0.000 0.861 146 R HN 0.482 nan 8.270 nan 0.000 0.440 147 E N 0.756 120.974 120.200 0.030 0.000 2.106 147 E HA -0.174 4.182 4.350 0.011 0.000 0.192 147 E C 1.900 178.518 176.600 0.031 0.000 0.984 147 E CA 1.451 57.867 56.400 0.026 0.000 0.806 147 E CB -0.453 29.260 29.700 0.022 0.000 0.750 147 E HN 0.786 nan 8.360 nan 0.000 0.458 148 E N -0.138 120.085 120.200 0.039 0.000 2.106 148 E HA -0.022 4.335 4.350 0.011 0.000 0.192 148 E C 2.044 178.669 176.600 0.043 0.000 0.984 148 E CA 0.885 57.311 56.400 0.043 0.000 0.806 148 E CB -0.232 29.500 29.700 0.052 0.000 0.750 148 E HN 0.555 nan 8.360 nan 0.000 0.458 149 L N -0.091 121.158 121.223 0.043 0.000 2.083 149 L HA -0.183 4.163 4.340 0.011 0.000 0.209 149 L C 2.772 179.661 176.870 0.031 0.000 1.083 149 L CA 1.796 56.660 54.840 0.040 0.000 0.752 149 L CB -0.677 41.407 42.059 0.041 0.000 0.899 149 L HN 0.168 nan 8.230 nan 0.000 0.433 150 K N 0.427 120.843 120.400 0.027 0.000 2.209 150 K HA -0.084 4.242 4.320 0.011 0.000 0.204 150 K C 1.807 178.418 176.600 0.019 0.000 1.048 150 K CA 1.396 57.696 56.287 0.021 0.000 0.940 150 K CB -1.048 31.462 32.500 0.018 0.000 0.729 150 K HN 0.328 nan 8.250 nan 0.000 0.451 151 L N -1.312 119.925 121.223 0.022 0.000 2.291 151 L HA 0.112 4.459 4.340 0.011 0.000 0.214 151 L C 1.834 178.718 176.870 0.023 0.000 1.120 151 L CA 0.949 55.802 54.840 0.021 0.000 0.799 151 L CB 0.157 42.232 42.059 0.026 0.000 0.925 151 L HN 0.648 nan 8.230 nan 0.000 0.446 152 G N -0.686 108.130 108.800 0.028 0.000 2.159 152 G HA2 -0.242 3.724 3.960 0.011 0.000 0.170 152 G HA3 -0.242 3.724 3.960 0.011 0.000 0.170 152 G C 0.707 175.629 174.900 0.037 0.000 1.007 152 G CA 0.107 45.224 45.100 0.028 0.000 0.672 152 G HN 0.262 nan 8.290 nan 0.000 0.507 153 I N 0.970 121.567 120.570 0.044 0.000 2.335 153 I HA 0.023 4.199 4.170 0.011 0.000 0.251 153 I C 2.543 178.693 176.117 0.053 0.000 1.129 153 I CA 2.285 63.618 61.300 0.055 0.000 1.402 153 I CB -0.107 37.929 38.000 0.061 0.000 1.069 153 I HN 0.250 nan 8.210 nan 0.000 0.424 154 G N -0.085 108.742 108.800 0.045 0.000 2.422 154 G HA2 -0.222 3.745 3.960 0.011 0.000 0.218 154 G HA3 -0.222 3.745 3.960 0.011 0.000 0.218 154 G C 1.447 176.366 174.900 0.032 0.000 1.146 154 G CA 0.615 45.739 45.100 0.040 0.000 0.769 154 G HN 0.472 nan 8.290 nan 0.000 0.547 155 E N 0.136 120.354 120.200 0.030 0.000 2.106 155 E HA -0.082 4.274 4.350 0.011 0.000 0.192 155 E C 2.713 179.332 176.600 0.031 0.000 0.984 155 E CA 0.938 57.354 56.400 0.025 0.000 0.806 155 E CB -0.112 29.601 29.700 0.022 0.000 0.750 155 E HN 0.351 nan 8.360 nan 0.000 0.458 156 V N 1.742 121.682 119.914 0.043 0.000 2.307 156 V HA -0.252 3.875 4.120 0.011 0.000 0.245 156 V C 2.320 178.447 176.094 0.054 0.000 1.045 156 V CA 1.499 63.831 62.300 0.055 0.000 1.024 156 V CB -0.479 31.387 31.823 0.072 0.000 0.651 156 V HN 0.233 nan 8.190 nan 0.000 0.449 157 I N 0.918 121.521 120.570 0.055 0.000 2.163 157 I HA -0.281 3.896 4.170 0.011 0.000 0.243 157 I C 2.665 178.796 176.117 0.024 0.000 1.085 157 I CA 1.757 63.087 61.300 0.050 0.000 1.347 157 I CB -0.655 37.379 38.000 0.057 0.000 1.044 157 I HN 0.298 nan 8.210 nan 0.000 0.408 158 A N 0.163 122.992 122.820 0.015 0.000 2.019 158 A HA -0.113 4.213 4.320 0.011 0.000 0.219 158 A C 2.037 179.620 177.584 -0.003 0.000 1.164 158 A CA 1.309 53.346 52.037 -0.001 0.000 0.644 158 A CB -0.250 18.750 19.000 -0.000 0.000 0.805 158 A HN 0.354 nan 8.150 nan 0.000 0.449 159 M N -0.325 119.280 119.600 0.008 0.000 2.475 159 M HA 0.322 4.808 4.480 0.011 0.000 0.261 159 M C 0.730 177.034 176.300 0.007 0.000 1.177 159 M CA -0.379 54.923 55.300 0.004 0.000 0.979 159 M CB -1.055 31.552 32.600 0.011 0.000 1.482 159 M HN 0.348 nan 8.290 nan 0.000 0.484 160 A N 0.835 123.662 122.820 0.012 0.000 2.445 160 A HA 0.109 4.435 4.320 0.011 0.000 0.242 160 A C 0.966 178.532 177.584 -0.029 0.000 1.075 160 A CA -0.030 52.022 52.037 0.025 0.000 0.777 160 A CB 0.371 19.400 19.000 0.049 0.000 1.013 160 A HN 0.415 nan 8.150 nan 0.000 0.493 161 D N -0.462 119.926 120.400 -0.021 0.000 2.183 161 D HA -0.014 4.633 4.640 0.011 0.000 0.203 161 D C -0.656 175.294 176.300 -0.585 0.000 0.969 161 D CA 1.836 55.700 54.000 -0.227 0.000 0.842 161 D CB 0.058 40.845 40.800 -0.021 0.000 0.957 161 D HN 0.598 nan 8.370 nan 0.000 0.484 162 Y N -0.624 119.702 120.300 0.044 0.000 2.479 162 Y HA 0.428 4.985 4.550 0.010 0.000 0.338 162 Y C -0.370 175.529 175.900 -0.003 0.000 1.055 162 Y CA -0.686 57.415 58.100 0.002 0.000 1.023 162 Y CB 1.861 40.304 38.460 -0.029 0.000 1.287 162 Y HN -0.296 nan 8.280 nan 0.000 0.447 163 I N 4.865 125.511 120.570 0.126 0.000 2.418 163 I HA 0.453 4.629 4.170 0.011 0.000 0.287 163 I C -0.865 175.290 176.117 0.063 0.000 1.008 163 I CA -0.589 60.759 61.300 0.079 0.000 1.104 163 I CB 1.403 39.422 38.000 0.031 0.000 1.264 163 I HN 0.468 nan 8.210 nan 0.000 0.438 164 I N 5.403 126.003 120.570 0.052 0.000 2.339 164 I HA 0.253 4.429 4.170 0.011 0.000 0.290 164 I C 0.148 176.353 176.117 0.145 0.000 0.994 164 I CA -0.300 61.024 61.300 0.039 0.000 1.191 164 I CB 1.737 39.685 38.000 -0.087 0.000 1.343 164 I HN 0.460 nan 8.210 nan 0.000 0.458 165 T N 4.693 119.332 114.554 0.141 0.000 2.780 165 T HA 0.143 4.499 4.350 0.011 0.000 0.294 165 T C 0.141 174.931 174.700 0.149 0.000 0.949 165 T CA -0.231 61.962 62.100 0.153 0.000 1.074 165 T CB 0.281 69.227 68.868 0.131 0.000 0.910 165 T HN 0.417 nan 8.240 nan 0.000 0.501 166 N N 3.122 121.829 118.700 0.012 0.000 2.898 166 N HA 0.198 4.944 4.740 0.011 0.000 0.245 166 N C -0.377 175.036 175.510 -0.162 0.000 1.185 166 N CA -0.788 52.152 53.050 -0.184 0.000 0.879 166 N CB 0.505 38.582 38.487 -0.684 0.000 1.157 166 N HN 0.656 nan 8.380 nan 0.000 0.503 167 D N -0.053 120.306 120.400 -0.068 0.000 2.538 167 D HA 0.104 4.750 4.640 0.011 0.000 0.241 167 D C 0.212 176.493 176.300 -0.032 0.000 1.297 167 D CA -0.103 53.859 54.000 -0.063 0.000 0.804 167 D CB -0.211 40.566 40.800 -0.039 0.000 1.122 167 D HN 0.273 nan 8.370 nan 0.000 0.519 168 S N -0.007 115.684 115.700 -0.014 0.000 4.359 168 S HA 0.419 4.895 4.470 0.011 0.000 0.202 168 S C 0.184 174.795 174.600 0.019 0.000 1.078 168 S CA -0.382 57.822 58.200 0.006 0.000 1.776 168 S CB -0.205 63.008 63.200 0.021 0.000 0.891 168 S HN 0.225 nan 8.310 nan 0.000 0.780 169 N N -0.153 118.575 118.700 0.047 0.000 2.478 169 N HA 0.299 5.046 4.740 0.011 0.000 0.275 169 N C 0.283 175.881 175.510 0.146 0.000 1.221 169 N CA -0.769 52.331 53.050 0.083 0.000 0.979 169 N CB -0.167 38.365 38.487 0.076 0.000 1.202 169 N HN 0.527 nan 8.380 nan 0.000 0.564 170 Y N -0.552 119.787 120.300 0.065 0.000 2.181 170 Y HA -0.121 4.435 4.550 0.011 0.000 0.288 170 Y C 2.045 178.029 175.900 0.141 0.000 1.146 170 Y CA 1.872 60.046 58.100 0.123 0.000 1.164 170 Y CB -0.211 38.302 38.460 0.088 0.000 0.982 170 Y HN 0.762 nan 8.280 nan 0.000 0.515 171 E N 0.274 120.433 120.200 -0.068 0.000 2.106 171 E HA -0.118 4.238 4.350 0.011 0.000 0.192 171 E C 2.392 178.912 176.600 -0.134 0.000 0.984 171 E CA 1.779 58.076 56.400 -0.172 0.000 0.806 171 E CB -0.264 29.414 29.700 -0.036 0.000 0.750 171 E HN 0.635 nan 8.360 nan 0.000 0.458 172 E N -0.022 120.154 120.200 -0.040 0.000 2.106 172 E HA -0.177 4.179 4.350 0.011 0.000 0.192 172 E C 1.816 178.412 176.600 -0.005 0.000 0.984 172 E CA 1.241 57.631 56.400 -0.018 0.000 0.806 172 E CB -1.039 28.673 29.700 0.020 0.000 0.750 172 E HN 0.376 nan 8.360 nan 0.000 0.458 173 F N 1.380 121.247 119.950 -0.137 0.000 2.075 173 F HA -0.036 4.500 4.527 0.016 0.000 0.297 173 F C 2.362 178.051 175.800 -0.186 0.000 1.113 173 F CA 2.266 60.187 58.000 -0.132 0.000 1.218 173 F CB -0.199 38.762 39.000 -0.066 0.000 0.984 173 F HN 0.176 nan 8.300 nan 0.000 0.472 174 K N 0.241 120.400 120.400 -0.401 0.000 2.063 174 K HA -0.258 4.068 4.320 0.011 0.000 0.208 174 K C 2.474 178.877 176.600 -0.327 0.000 1.048 174 K CA 1.920 57.928 56.287 -0.465 0.000 0.928 174 K CB -0.199 31.964 32.500 -0.561 0.000 0.713 174 K HN 0.288 nan 8.250 nan 0.000 0.442 175 R N 1.319 121.671 120.500 -0.246 0.000 2.066 175 R HA -0.084 4.262 4.340 0.011 0.000 0.232 175 R C 2.239 178.420 176.300 -0.199 0.000 1.131 175 R CA 1.783 57.775 56.100 -0.179 0.000 0.955 175 R CB -1.088 29.138 30.300 -0.123 0.000 0.851 175 R HN 0.363 nan 8.270 nan 0.000 0.432 176 R N -0.355 120.013 120.500 -0.221 0.000 2.091 176 R HA -0.090 4.257 4.340 0.011 0.000 0.238 176 R C 2.649 178.730 176.300 -0.365 0.000 1.136 176 R CA 1.674 57.631 56.100 -0.239 0.000 0.959 176 R CB -0.979 29.216 30.300 -0.175 0.000 0.856 176 R HN 0.527 nan 8.270 nan 0.000 0.437 177 C N 0.425 119.406 119.300 -0.532 0.000 2.413 177 C HA -0.142 4.324 4.460 0.011 0.000 0.276 177 C C 3.208 178.048 174.990 -0.249 0.000 1.236 177 C CA 1.495 60.176 59.018 -0.561 0.000 1.735 177 C CB -1.070 26.351 27.740 -0.531 0.000 2.031 177 C HN 0.724 nan 8.230 nan 0.000 0.474 178 E N 1.248 121.329 120.200 -0.198 0.000 2.077 178 E HA -0.289 4.067 4.350 0.011 0.000 0.193 178 E C 1.783 178.299 176.600 -0.140 0.000 0.989 178 E CA 1.681 58.006 56.400 -0.126 0.000 0.800 178 E CB -0.845 28.785 29.700 -0.117 0.000 0.746 178 E HN 0.935 nan 8.360 nan 0.000 0.452 179 E N -0.074 120.023 120.200 -0.171 0.000 2.107 179 E HA -0.072 4.284 4.350 0.011 0.000 0.191 179 E C 2.216 178.674 176.600 -0.235 0.000 0.982 179 E CA 1.172 57.472 56.400 -0.167 0.000 0.809 179 E CB -0.179 29.439 29.700 -0.138 0.000 0.756 179 E HN 0.303 nan 8.360 nan 0.000 0.459 180 V N 1.845 121.573 119.914 -0.310 0.000 2.295 180 V HA -0.266 3.861 4.120 0.011 0.000 0.246 180 V C 2.422 178.271 176.094 -0.408 0.000 1.049 180 V CA 2.329 64.334 62.300 -0.492 0.000 1.024 180 V CB -0.851 30.657 31.823 -0.524 0.000 0.648 180 V HN 0.441 nan 8.190 nan 0.000 0.447 181 T N -0.453 113.984 114.554 -0.195 0.000 2.665 181 T HA -0.253 4.103 4.350 0.011 0.000 0.268 181 T C 1.677 176.285 174.700 -0.154 0.000 1.035 181 T CA 1.837 63.876 62.100 -0.102 0.000 1.151 181 T CB -0.433 68.433 68.868 -0.004 0.000 0.862 181 T HN 0.487 nan 8.240 nan 0.000 0.438 182 D N 0.717 121.026 120.400 -0.152 0.000 2.144 182 D HA -0.048 4.598 4.640 0.011 0.000 0.199 182 D C 2.419 178.629 176.300 -0.150 0.000 0.984 182 D CA 0.918 54.841 54.000 -0.128 0.000 0.834 182 D CB -0.165 40.572 40.800 -0.106 0.000 0.955 182 D HN 0.378 nan 8.370 nan 0.000 0.465 183 R N 0.289 120.657 120.500 -0.220 0.000 2.092 183 R HA -0.045 4.301 4.340 0.011 0.000 0.231 183 R C 2.428 178.591 176.300 -0.229 0.000 1.119 183 R CA 0.486 56.461 56.100 -0.209 0.000 0.970 183 R CB -0.197 29.936 30.300 -0.279 0.000 0.864 183 R HN 0.064 nan 8.270 nan 0.000 0.440 184 V N 1.308 121.013 119.914 -0.349 0.000 2.379 184 V HA -0.136 3.990 4.120 0.011 0.000 0.245 184 V C 1.199 177.125 176.094 -0.280 0.000 1.044 184 V CA 1.029 63.070 62.300 -0.431 0.000 1.036 184 V CB -0.283 31.278 31.823 -0.438 0.000 0.664 184 V HN 0.065 nan 8.190 nan 0.000 0.453 185 L N 0.000 121.124 121.223 -0.165 0.000 2.949 185 L HA 0.000 4.346 4.340 0.011 0.000 0.249 185 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 185 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502