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 3dsb_1_B DATA FIRST_RESID 15 DATA SEQUENCE ELIEIREARX DDLDTIAKFN YNLAKETEGK ELDXDVLTKG VKALLLDERK DATA SEQUENCE GKYHVYTVFD KVVAQIXYTY EWSDWRNGNF LWIQSVYVDK EYRRKGIFNY DATA SEQUENCE LFNYIKNICD KDENIVGXRL YVEKENINAK ATYESLNXYE CDYNXYEYEV DATA SEQUENCE IH 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.416 176.600 -0.306 0.000 1.382 15 E CA 0.000 56.290 56.400 -0.183 0.000 0.976 15 E CB 0.000 29.611 29.700 -0.149 0.000 0.812 16 L N 0.632 121.640 121.223 -0.358 0.000 2.519 16 L HA 0.537 4.877 4.340 -0.001 0.000 0.194 16 L C 0.544 177.160 176.870 -0.424 0.000 1.072 16 L CA -0.064 54.408 54.840 -0.613 0.000 0.845 16 L CB 0.297 41.998 42.059 -0.597 0.000 1.138 16 L HN 0.533 nan 8.230 nan 0.000 0.487 17 I N 0.565 120.961 120.570 -0.289 0.000 2.465 17 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 17 I C -0.754 175.142 176.117 -0.369 0.000 1.014 17 I CA -0.342 60.769 61.300 -0.315 0.000 1.093 17 I CB 2.110 39.958 38.000 -0.253 0.000 1.267 17 I HN 0.217 nan 8.210 nan 0.000 0.431 18 E N 6.157 126.073 120.200 -0.473 0.000 2.423 18 E HA 0.608 4.958 4.350 -0.001 0.000 0.280 18 E C -1.687 174.614 176.600 -0.499 0.000 1.030 18 E CA -0.905 55.256 56.400 -0.397 0.000 0.812 18 E CB 2.255 31.816 29.700 -0.231 0.000 1.313 18 E HN 0.408 nan 8.360 nan 0.000 0.456 19 I N 1.294 121.610 120.570 -0.422 0.000 2.404 19 I HA 0.520 4.690 4.170 -0.001 0.000 0.293 19 I C -0.178 175.771 176.117 -0.280 0.000 0.992 19 I CA -0.698 60.330 61.300 -0.454 0.000 1.149 19 I CB 1.422 38.902 38.000 -0.867 0.000 1.315 19 I HN 0.581 nan 8.210 nan 0.000 0.446 20 R N 3.996 124.427 120.500 -0.115 0.000 2.799 20 R HA 0.492 4.832 4.340 -0.001 0.000 0.270 20 R C -1.065 175.260 176.300 0.042 0.000 1.010 20 R CA -1.043 55.065 56.100 0.013 0.000 0.916 20 R CB 1.293 31.577 30.300 -0.027 0.000 1.228 20 R HN 0.610 nan 8.270 nan 0.000 0.469 21 E N 1.681 121.878 120.200 -0.005 0.000 2.415 21 E HA 0.307 4.656 4.350 -0.001 0.000 0.262 21 E C -0.338 176.188 176.600 -0.123 0.000 1.038 21 E CA -0.533 55.725 56.400 -0.237 0.000 0.921 21 E CB 0.742 30.316 29.700 -0.210 0.000 0.950 21 E HN 0.646 nan 8.360 nan 0.000 0.438 22 A N 3.298 126.044 122.820 -0.123 0.000 2.448 22 A HA 0.205 4.525 4.320 -0.001 0.000 0.239 22 A C 0.110 177.661 177.584 -0.054 0.000 1.080 22 A CA -0.099 51.900 52.037 -0.063 0.000 0.779 22 A CB 0.319 19.301 19.000 -0.030 0.000 1.026 22 A HN 0.733 nan 8.150 nan 0.000 0.499 26 D N 0.745 121.078 120.400 -0.113 0.000 2.363 26 D HA 0.029 4.668 4.640 -0.001 0.000 0.226 26 D C 2.105 178.280 176.300 -0.208 0.000 1.020 26 D CA -0.010 53.893 54.000 -0.161 0.000 0.892 26 D CB 0.433 41.135 40.800 -0.162 0.000 0.900 26 D HN 0.192 nan 8.370 nan 0.000 0.531 27 L N 1.532 122.653 121.223 -0.170 0.000 1.978 27 L HA -0.238 4.101 4.340 -0.001 0.000 0.218 27 L C 1.364 178.120 176.870 -0.190 0.000 1.075 27 L CA 2.027 56.763 54.840 -0.174 0.000 0.767 27 L CB -0.475 41.517 42.059 -0.112 0.000 0.890 27 L HN -0.131 nan 8.230 nan 0.000 0.434 28 D N -1.538 118.763 120.400 -0.165 0.000 2.183 28 D HA -0.110 4.530 4.640 -0.001 0.000 0.203 28 D C 2.080 178.242 176.300 -0.231 0.000 0.969 28 D CA 1.542 55.445 54.000 -0.162 0.000 0.842 28 D CB -0.133 40.593 40.800 -0.124 0.000 0.957 28 D HN 0.433 nan 8.370 nan 0.000 0.484 29 T N 1.066 115.439 114.554 -0.302 0.000 2.777 29 T HA -0.036 4.313 4.350 -0.001 0.000 0.266 29 T C 2.220 176.519 174.700 -0.670 0.000 1.040 29 T CA 0.497 62.288 62.100 -0.515 0.000 1.141 29 T CB -0.088 68.459 68.868 -0.534 0.000 0.868 29 T HN 0.145 nan 8.240 nan 0.000 0.444 30 I N 1.259 121.545 120.570 -0.474 0.000 2.286 30 I HA -0.155 4.015 4.170 -0.001 0.000 0.248 30 I C 2.855 178.835 176.117 -0.228 0.000 1.115 30 I CA 0.950 62.022 61.300 -0.380 0.000 1.392 30 I CB -0.415 37.257 38.000 -0.547 0.000 1.065 30 I HN 0.189 nan 8.210 nan 0.000 0.418 31 A N 0.771 123.469 122.820 -0.205 0.000 1.902 31 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 31 A C 2.404 179.960 177.584 -0.048 0.000 1.181 31 A CA 1.850 53.829 52.037 -0.095 0.000 0.623 31 A CB -0.514 18.433 19.000 -0.087 0.000 0.818 31 A HN 0.344 nan 8.150 nan 0.000 0.443 32 K N -1.416 118.918 120.400 -0.110 0.000 2.032 32 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 32 K C 1.700 178.342 176.600 0.069 0.000 1.048 32 K CA 1.688 57.951 56.287 -0.039 0.000 0.927 32 K CB -0.337 32.105 32.500 -0.097 0.000 0.712 32 K HN 0.324 nan 8.250 nan 0.000 0.441 33 F N 2.071 121.931 119.950 -0.149 0.000 2.171 33 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 33 F C 2.167 177.686 175.800 -0.467 0.000 1.090 33 F CA 0.905 58.676 58.000 -0.382 0.000 1.293 33 F CB -1.015 37.917 39.000 -0.112 0.000 1.013 33 F HN 0.199 nan 8.300 nan 0.000 0.486 34 N N -0.897 117.815 118.700 0.021 0.000 2.188 34 N HA -0.229 4.511 4.740 -0.001 0.000 0.184 34 N C 1.983 177.488 175.510 -0.008 0.000 1.018 34 N CA 0.948 54.005 53.050 0.011 0.000 0.858 34 N CB -0.584 37.946 38.487 0.072 0.000 0.989 34 N HN 0.318 nan 8.380 nan 0.000 0.426 35 Y N 2.525 122.779 120.300 -0.078 0.000 2.145 35 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 35 Y C 2.009 177.857 175.900 -0.086 0.000 1.145 35 Y CA 1.640 59.705 58.100 -0.059 0.000 1.148 35 Y CB -0.265 38.169 38.460 -0.043 0.000 0.981 35 Y HN 0.024 nan 8.280 nan 0.000 0.507 36 N N 0.428 119.114 118.700 -0.024 0.000 2.120 36 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 36 N C 1.812 177.211 175.510 -0.185 0.000 1.024 36 N CA 1.436 54.413 53.050 -0.121 0.000 0.852 36 N CB -0.770 37.600 38.487 -0.195 0.000 1.003 36 N HN 0.429 nan 8.380 nan 0.000 0.424 37 L N 1.002 122.036 121.223 -0.315 0.000 2.017 37 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 37 L C 2.029 178.893 176.870 -0.010 0.000 1.073 37 L CA 1.680 56.509 54.840 -0.018 0.000 0.745 37 L CB -0.946 41.139 42.059 0.043 0.000 0.894 37 L HN 0.137 nan 8.230 nan 0.000 0.432 38 A N -0.820 121.947 122.820 -0.089 0.000 1.969 38 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 38 A C 2.329 179.836 177.584 -0.128 0.000 1.169 38 A CA 1.843 53.825 52.037 -0.091 0.000 0.635 38 A CB -0.536 18.391 19.000 -0.122 0.000 0.810 38 A HN 0.458 nan 8.150 nan 0.000 0.445 39 K N 0.287 120.556 120.400 -0.218 0.000 2.007 39 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 39 K C 1.818 178.379 176.600 -0.064 0.000 1.047 39 K CA 1.903 58.073 56.287 -0.194 0.000 0.937 39 K CB -0.337 31.992 32.500 -0.286 0.000 0.718 39 K HN 0.555 nan 8.250 nan 0.000 0.438 40 E N -0.782 119.412 120.200 -0.011 0.000 2.077 40 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 40 E C 1.734 178.353 176.600 0.032 0.000 0.989 40 E CA 1.835 58.260 56.400 0.041 0.000 0.800 40 E CB -0.034 29.736 29.700 0.116 0.000 0.746 40 E HN 0.652 nan 8.360 nan 0.000 0.452 41 T N -2.461 112.114 114.554 0.035 0.000 3.039 41 T HA 0.103 4.452 4.350 -0.001 0.000 0.250 41 T C 1.511 176.225 174.700 0.024 0.000 1.052 41 T CA 0.229 62.352 62.100 0.038 0.000 1.125 41 T CB 0.190 69.098 68.868 0.068 0.000 0.908 41 T HN -0.020 nan 8.240 nan 0.000 0.473 42 E N 0.357 120.563 120.200 0.009 0.000 2.562 42 E HA 0.391 4.740 4.350 -0.001 0.000 0.214 42 E C 1.296 177.891 176.600 -0.009 0.000 0.979 42 E CA 0.106 56.510 56.400 0.007 0.000 1.002 42 E CB 0.724 30.434 29.700 0.016 0.000 1.048 42 E HN 0.598 nan 8.360 nan 0.000 0.488 43 G N 2.267 111.054 108.800 -0.022 0.000 2.205 43 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.261 43 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.261 43 G C 0.271 175.140 174.900 -0.051 0.000 0.980 43 G CA 0.357 45.440 45.100 -0.028 0.000 0.632 43 G HN 0.156 nan 8.290 nan 0.000 0.533 44 K N 1.001 121.357 120.400 -0.073 0.000 2.218 44 K HA 0.427 4.747 4.320 -0.001 0.000 0.276 44 K C -0.075 176.421 176.600 -0.174 0.000 1.022 44 K CA -0.122 56.113 56.287 -0.087 0.000 0.946 44 K CB 0.847 33.305 32.500 -0.070 0.000 1.000 44 K HN 0.354 nan 8.250 nan 0.000 0.468 45 E N 3.429 123.561 120.200 -0.113 0.000 2.070 45 E HA 0.141 4.491 4.350 -0.001 0.000 0.261 45 E C -0.511 176.098 176.600 0.015 0.000 0.926 45 E CA -0.329 56.000 56.400 -0.118 0.000 0.760 45 E CB 0.701 30.441 29.700 0.066 0.000 1.133 45 E HN 0.278 nan 8.360 nan 0.000 0.420 46 L N 2.501 123.709 121.223 -0.025 0.000 2.456 46 L HA 0.045 4.385 4.340 -0.001 0.000 0.272 46 L C 1.094 178.088 176.870 0.207 0.000 1.189 46 L CA 0.001 54.903 54.840 0.104 0.000 0.846 46 L CB 0.163 42.280 42.059 0.096 0.000 1.111 46 L HN 0.539 nan 8.230 nan 0.000 0.475 50 V N 1.564 121.491 119.914 0.022 0.000 2.295 50 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 50 V C 2.608 178.721 176.094 0.033 0.000 1.049 50 V CA 1.952 64.268 62.300 0.027 0.000 1.024 50 V CB -0.620 31.223 31.823 0.033 0.000 0.648 50 V HN 0.362 nan 8.190 nan 0.000 0.447 51 L N 0.057 121.306 121.223 0.043 0.000 2.046 51 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 51 L C 2.405 179.295 176.870 0.033 0.000 1.077 51 L CA 2.529 57.400 54.840 0.051 0.000 0.747 51 L CB -1.089 41.014 42.059 0.074 0.000 0.896 51 L HN 0.347 nan 8.230 nan 0.000 0.432 52 T N -0.395 114.167 114.554 0.013 0.000 2.746 52 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 52 T C 1.871 176.570 174.700 -0.000 0.000 1.039 52 T CA 1.697 63.791 62.100 -0.009 0.000 1.142 52 T CB -0.167 68.685 68.868 -0.026 0.000 0.866 52 T HN 0.343 nan 8.240 nan 0.000 0.444 53 K N 0.571 120.975 120.400 0.007 0.000 2.063 53 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 53 K C 2.603 179.218 176.600 0.026 0.000 1.048 53 K CA 1.362 57.655 56.287 0.011 0.000 0.928 53 K CB -0.493 32.013 32.500 0.010 0.000 0.713 53 K HN 0.387 nan 8.250 nan 0.000 0.442 54 G N 0.544 109.366 108.800 0.037 0.000 2.408 54 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 54 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 54 G C 1.548 176.501 174.900 0.089 0.000 1.150 54 G CA 0.585 45.719 45.100 0.056 0.000 0.776 54 G HN 0.097 nan 8.290 nan 0.000 0.542 55 V N 0.850 120.818 119.914 0.091 0.000 2.358 55 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 55 V C 2.647 178.804 176.094 0.105 0.000 1.047 55 V CA 2.179 64.560 62.300 0.134 0.000 1.035 55 V CB -0.366 31.452 31.823 -0.009 0.000 0.658 55 V HN 0.450 nan 8.190 nan 0.000 0.452 56 K N 0.567 120.990 120.400 0.038 0.000 2.063 56 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 56 K C 2.172 178.798 176.600 0.043 0.000 1.048 56 K CA 1.687 57.987 56.287 0.023 0.000 0.928 56 K CB -0.355 32.147 32.500 0.002 0.000 0.713 56 K HN 0.410 nan 8.250 nan 0.000 0.442 57 A N 1.267 124.114 122.820 0.045 0.000 1.902 57 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 57 A C 2.040 179.654 177.584 0.049 0.000 1.181 57 A CA 1.370 53.430 52.037 0.038 0.000 0.623 57 A CB -0.599 18.420 19.000 0.031 0.000 0.818 57 A HN 0.402 nan 8.150 nan 0.000 0.443 58 L N -0.215 121.054 121.223 0.077 0.000 2.056 58 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 58 L C 2.245 179.167 176.870 0.086 0.000 1.078 58 L CA 1.582 56.458 54.840 0.061 0.000 0.749 58 L CB -0.654 41.427 42.059 0.036 0.000 0.901 58 L HN 0.394 nan 8.230 nan 0.000 0.433 59 L N -1.078 120.236 121.223 0.152 0.000 2.079 59 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 59 L C 2.298 179.197 176.870 0.049 0.000 1.081 59 L CA 1.174 56.079 54.840 0.108 0.000 0.752 59 L CB -0.483 41.616 42.059 0.066 0.000 0.896 59 L HN 0.289 nan 8.230 nan 0.000 0.433 60 L N -1.131 120.115 121.223 0.038 0.000 2.554 60 L HA 0.028 4.367 4.340 -0.001 0.000 0.226 60 L C 0.142 177.025 176.870 0.022 0.000 1.137 60 L CA 0.200 55.053 54.840 0.022 0.000 0.863 60 L CB -0.032 42.037 42.059 0.016 0.000 0.985 60 L HN 0.152 nan 8.230 nan 0.000 0.451 61 D N -0.148 120.270 120.400 0.029 0.000 2.330 61 D HA 0.046 4.685 4.640 -0.001 0.000 0.249 61 D C 0.958 177.286 176.300 0.046 0.000 1.306 61 D CA -0.273 53.746 54.000 0.032 0.000 0.956 61 D CB 0.974 41.792 40.800 0.030 0.000 1.261 61 D HN 0.272 nan 8.370 nan 0.000 0.544 62 E N 2.135 122.367 120.200 0.052 0.000 2.267 62 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 62 E C 0.975 177.676 176.600 0.168 0.000 0.998 62 E CA 0.691 57.145 56.400 0.090 0.000 0.830 62 E CB 0.140 29.885 29.700 0.074 0.000 0.751 62 E HN 0.164 nan 8.360 nan 0.000 0.491 63 R N 1.060 121.629 120.500 0.115 0.000 2.236 63 R HA 0.064 4.404 4.340 -0.001 0.000 0.208 63 R C 1.607 178.048 176.300 0.235 0.000 1.036 63 R CA 0.748 56.926 56.100 0.129 0.000 1.001 63 R CB -0.189 30.136 30.300 0.042 0.000 0.896 63 R HN 0.300 nan 8.270 nan 0.000 0.464 64 K N 0.067 120.565 120.400 0.164 0.000 2.365 64 K HA 0.090 4.409 4.320 -0.001 0.000 0.197 64 K C 0.801 177.447 176.600 0.076 0.000 1.042 64 K CA 0.728 57.087 56.287 0.120 0.000 0.987 64 K CB 0.379 32.903 32.500 0.040 0.000 0.779 64 K HN 0.276 nan 8.250 nan 0.000 0.484 65 G N 0.303 109.143 108.800 0.067 0.000 2.357 65 G HA2 0.034 3.994 3.960 -0.001 0.000 0.289 65 G HA3 0.034 3.994 3.960 -0.001 0.000 0.289 65 G C -1.832 172.864 174.900 -0.339 0.000 1.302 65 G CA -0.965 43.959 45.100 -0.294 0.000 0.936 65 G HN -0.125 nan 8.290 nan 0.000 0.513 66 K N -0.643 119.322 120.400 -0.725 0.000 2.523 66 K HA 0.479 4.799 4.320 -0.001 0.000 0.257 66 K C -1.720 174.429 176.600 -0.751 0.000 0.932 66 K CA -0.590 55.308 56.287 -0.649 0.000 0.812 66 K CB 2.116 34.254 32.500 -0.604 0.000 1.326 66 K HN 0.506 nan 8.250 nan 0.000 0.433 67 Y N 0.908 121.005 120.300 -0.338 0.000 2.334 67 Y HA 0.330 4.880 4.550 -0.001 0.000 0.328 67 Y C 0.358 176.075 175.900 -0.305 0.000 1.130 67 Y CA -0.253 57.712 58.100 -0.224 0.000 1.163 67 Y CB 1.078 39.463 38.460 -0.125 0.000 1.207 67 Y HN 0.468 nan 8.280 nan 0.000 0.471 68 H N 0.496 119.613 119.070 0.078 0.000 2.569 68 H HA 0.682 5.238 4.556 -0.001 0.000 0.357 68 H C -0.886 174.479 175.328 0.061 0.000 1.153 68 H CA -1.079 54.999 56.048 0.049 0.000 1.193 68 H CB 1.616 31.393 29.762 0.024 0.000 1.602 68 H HN 0.465 nan 8.280 nan 0.000 0.523 69 V N -0.070 119.919 119.914 0.125 0.000 2.769 69 V HA 0.437 4.557 4.120 -0.001 0.000 0.312 69 V C -1.052 175.095 176.094 0.088 0.000 1.061 69 V CA -1.109 61.265 62.300 0.123 0.000 0.931 69 V CB 1.710 33.581 31.823 0.080 0.000 1.010 69 V HN 0.752 nan 8.190 nan 0.000 0.433 70 Y N 3.031 123.330 120.300 -0.001 0.000 2.326 70 Y HA 0.684 5.233 4.550 -0.001 0.000 0.337 70 Y C 0.524 176.393 175.900 -0.052 0.000 1.023 70 Y CA 0.233 58.301 58.100 -0.053 0.000 1.143 70 Y CB 1.455 39.893 38.460 -0.036 0.000 1.183 70 Y HN 1.063 nan 8.280 nan 0.000 0.485 71 T N 2.779 117.190 114.554 -0.239 0.000 2.887 71 T HA 0.727 5.076 4.350 -0.001 0.000 0.288 71 T C -1.469 173.128 174.700 -0.171 0.000 1.021 71 T CA -0.852 61.172 62.100 -0.128 0.000 1.000 71 T CB 1.493 70.295 68.868 -0.109 0.000 1.034 71 T HN 0.369 nan 8.240 nan 0.000 0.467 72 V N 3.790 123.688 119.914 -0.026 0.000 2.409 72 V HA 0.418 4.537 4.120 -0.001 0.000 0.290 72 V C -0.320 175.922 176.094 0.247 0.000 1.017 72 V CA -0.818 61.543 62.300 0.102 0.000 0.841 72 V CB 0.179 32.105 31.823 0.172 0.000 1.003 72 V HN 1.052 nan 8.190 nan 0.000 0.426 73 F N 4.401 124.336 119.950 -0.026 0.000 3.004 73 F HA -0.283 4.243 4.527 -0.001 0.000 0.264 73 F C 1.093 176.882 175.800 -0.017 0.000 0.979 73 F CA 1.220 59.213 58.000 -0.012 0.000 0.896 73 F CB -1.225 37.785 39.000 0.016 0.000 0.813 73 F HN 0.854 nan 8.300 nan 0.000 0.804 74 D N -2.421 118.003 120.400 0.040 0.000 2.792 74 D HA -0.242 4.397 4.640 -0.001 0.000 0.192 74 D C 0.601 176.913 176.300 0.019 0.000 1.007 74 D CA 1.395 55.401 54.000 0.009 0.000 1.020 74 D CB -0.674 40.136 40.800 0.017 0.000 1.089 74 D HN 0.617 nan 8.370 nan 0.000 0.438 75 K N 1.610 122.038 120.400 0.047 0.000 2.297 75 K HA 0.368 4.687 4.320 -0.001 0.000 0.286 75 K C -0.109 176.494 176.600 0.005 0.000 1.053 75 K CA -0.361 55.944 56.287 0.031 0.000 0.940 75 K CB 1.163 33.695 32.500 0.054 0.000 1.019 75 K HN -0.192 nan 8.250 nan 0.000 0.475 76 V N 6.138 126.063 119.914 0.018 0.000 2.439 76 V HA -0.005 4.115 4.120 -0.001 0.000 0.271 76 V C 0.933 177.139 176.094 0.187 0.000 1.040 76 V CA -0.005 62.339 62.300 0.072 0.000 1.002 76 V CB 0.888 32.721 31.823 0.017 0.000 1.000 76 V HN 0.776 nan 8.190 nan 0.000 0.477 77 V N 1.921 121.936 119.914 0.168 0.000 3.432 77 V HA 0.850 4.969 4.120 -0.001 0.000 0.298 77 V C 0.378 176.487 176.094 0.025 0.000 1.464 77 V CA 0.576 62.916 62.300 0.066 0.000 1.046 77 V CB 0.146 31.648 31.823 -0.534 0.000 0.887 77 V HN 0.925 nan 8.190 nan 0.000 0.441 78 A N 0.953 123.888 122.820 0.192 0.000 2.586 78 A HA 0.863 5.183 4.320 -0.001 0.000 0.290 78 A C -1.396 176.348 177.584 0.266 0.000 1.086 78 A CA -0.223 51.837 52.037 0.038 0.000 0.665 78 A CB 1.797 20.757 19.000 -0.067 0.000 1.279 78 A HN 0.837 nan 8.150 nan 0.000 0.423 79 Q N -0.107 119.828 119.800 0.224 0.000 2.462 79 Q HA 0.875 5.215 4.340 -0.001 0.000 0.285 79 Q C -1.138 174.969 176.000 0.178 0.000 1.035 79 Q CA -0.511 55.450 55.803 0.264 0.000 0.799 79 Q CB 1.741 30.697 28.738 0.363 0.000 1.452 79 Q HN 1.292 nan 8.270 nan 0.000 0.404 83 T N -1.447 113.129 114.554 0.036 0.000 2.919 83 T HA 0.781 5.130 4.350 -0.001 0.000 0.282 83 T C -1.434 173.251 174.700 -0.025 0.000 1.020 83 T CA -0.801 61.254 62.100 -0.074 0.000 0.994 83 T CB 1.739 70.623 68.868 0.026 0.000 1.180 83 T HN 0.586 nan 8.240 nan 0.000 0.566 84 Y N -0.353 120.129 120.300 0.304 0.000 2.468 84 Y HA 0.607 5.156 4.550 -0.001 0.000 0.342 84 Y C 0.320 176.425 175.900 0.341 0.000 1.021 84 Y CA -1.129 57.178 58.100 0.345 0.000 1.079 84 Y CB 1.778 40.410 38.460 0.287 0.000 1.226 84 Y HN 0.800 nan 8.280 nan 0.000 0.460 85 E N 3.695 124.269 120.200 0.623 0.000 2.182 85 E HA 0.072 4.422 4.350 -0.001 0.000 0.258 85 E C -1.373 175.512 176.600 0.474 0.000 0.879 85 E CA -0.630 56.058 56.400 0.480 0.000 0.754 85 E CB 0.883 30.896 29.700 0.523 0.000 1.162 85 E HN 0.796 nan 8.360 nan 0.000 0.419 86 W N 4.578 126.007 121.300 0.215 0.000 2.308 86 W HA 0.112 4.772 4.660 -0.000 0.000 0.324 86 W C -0.573 176.036 176.519 0.151 0.000 1.387 86 W CA -0.038 57.391 57.345 0.140 0.000 1.250 86 W CB 1.489 30.993 29.460 0.074 0.000 1.257 86 W HN 0.439 nan 8.180 nan 0.000 0.554 87 S N 4.843 120.166 115.700 -0.628 0.000 2.423 87 S HA 0.053 4.523 4.470 -0.001 0.000 0.317 87 S C 1.044 175.276 174.600 -0.613 0.000 1.065 87 S CA -0.538 57.410 58.200 -0.420 0.000 1.111 87 S CB 0.443 63.504 63.200 -0.231 0.000 0.968 87 S HN 0.546 nan 8.310 nan 0.000 0.474 88 D N 4.817 125.134 120.400 -0.139 0.000 2.117 88 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 88 D C 1.202 177.647 176.300 0.241 0.000 0.987 88 D CA 1.062 55.163 54.000 0.169 0.000 0.829 88 D CB -0.393 40.609 40.800 0.337 0.000 0.961 88 D HN 0.634 nan 8.370 nan 0.000 0.460 89 W N 1.230 122.516 121.300 -0.024 0.000 2.374 89 W HA 0.060 4.720 4.660 -0.000 0.000 0.288 89 W C 2.128 178.612 176.519 -0.058 0.000 1.218 89 W CA 0.404 57.742 57.345 -0.011 0.000 1.245 89 W CB -0.544 28.929 29.460 0.021 0.000 1.126 89 W HN 0.120 nan 8.180 nan 0.000 0.545 90 R N -0.364 120.185 120.500 0.081 0.000 2.397 90 R HA 0.020 4.360 4.340 -0.001 0.000 0.241 90 R C 0.391 176.579 176.300 -0.188 0.000 0.914 90 R CA 0.290 56.350 56.100 -0.067 0.000 1.071 90 R CB -0.409 29.798 30.300 -0.156 0.000 1.116 90 R HN -0.131 nan 8.270 nan 0.000 0.524 91 N N 0.624 119.181 118.700 -0.238 0.000 2.714 91 N HA -0.165 4.574 4.740 -0.001 0.000 0.253 91 N C -0.950 174.262 175.510 -0.497 0.000 1.024 91 N CA 1.177 54.092 53.050 -0.225 0.000 0.726 91 N CB -0.966 37.530 38.487 0.016 0.000 0.908 91 N HN 0.527 nan 8.380 nan 0.000 0.542 92 G N -0.410 107.707 108.800 -1.140 0.000 2.441 92 G HA2 0.351 4.310 3.960 -0.001 0.000 0.294 92 G HA3 0.351 4.310 3.960 -0.001 0.000 0.294 92 G C -1.628 172.701 174.900 -0.953 0.000 1.393 92 G CA -0.823 43.720 45.100 -0.928 0.000 0.796 92 G HN 0.217 nan 8.290 nan 0.000 0.494 93 N N -0.372 118.110 118.700 -0.363 0.000 2.473 93 N HA 0.548 5.288 4.740 -0.001 0.000 0.291 93 N C -1.010 174.392 175.510 -0.180 0.000 1.083 93 N CA -0.160 52.853 53.050 -0.062 0.000 0.951 93 N CB 1.413 40.047 38.487 0.245 0.000 1.164 93 N HN 0.228 nan 8.380 nan 0.000 0.480 94 F N 1.255 121.240 119.950 0.058 0.000 2.384 94 F HA 0.265 4.792 4.527 -0.001 0.000 0.338 94 F C 0.462 176.313 175.800 0.084 0.000 1.103 94 F CA -0.624 57.371 58.000 -0.007 0.000 1.157 94 F CB 0.665 39.645 39.000 -0.035 0.000 1.167 94 F HN 0.133 nan 8.300 nan 0.000 0.529 95 L N 2.865 124.135 121.223 0.079 0.000 2.292 95 L HA 0.243 4.583 4.340 -0.001 0.000 0.284 95 L C -1.178 175.625 176.870 -0.113 0.000 1.065 95 L CA -0.686 54.137 54.840 -0.028 0.000 0.806 95 L CB 0.597 42.439 42.059 -0.362 0.000 1.175 95 L HN 0.496 nan 8.230 nan 0.000 0.431 96 W N 5.177 126.486 121.300 0.015 0.000 2.296 96 W HA 0.535 5.194 4.660 -0.001 0.000 0.316 96 W C -0.227 176.282 176.519 -0.016 0.000 1.022 96 W CA -0.326 57.025 57.345 0.010 0.000 1.324 96 W CB 0.821 30.308 29.460 0.044 0.000 1.227 96 W HN 0.277 nan 8.180 nan 0.000 0.409 97 I N 4.469 125.090 120.570 0.084 0.000 2.452 97 I HA -0.044 4.126 4.170 -0.001 0.000 0.287 97 I C 1.158 177.287 176.117 0.019 0.000 1.079 97 I CA 0.264 61.576 61.300 0.021 0.000 1.387 97 I CB 1.084 39.011 38.000 -0.121 0.000 1.404 97 I HN 0.449 nan 8.210 nan 0.000 0.522 98 Q N 3.910 123.713 119.800 0.005 0.000 2.396 98 Q HA 0.163 4.502 4.340 -0.001 0.000 0.220 98 Q C 0.148 176.147 176.000 -0.002 0.000 0.900 98 Q CA 0.303 56.083 55.803 -0.038 0.000 0.925 98 Q CB 0.799 29.522 28.738 -0.026 0.000 1.065 98 Q HN 0.796 nan 8.270 nan 0.000 0.535 99 S N -1.206 114.512 115.700 0.029 0.000 2.552 99 S HA 0.634 5.104 4.470 -0.001 0.000 0.272 99 S C -1.248 173.404 174.600 0.087 0.000 1.150 99 S CA -0.828 57.428 58.200 0.094 0.000 0.849 99 S CB 2.186 65.461 63.200 0.125 0.000 1.113 99 S HN -0.030 nan 8.310 nan 0.000 0.458 100 V N 2.431 122.440 119.914 0.159 0.000 2.851 100 V HA 0.842 4.961 4.120 -0.001 0.000 0.307 100 V C -2.342 173.908 176.094 0.260 0.000 1.129 100 V CA -0.403 61.974 62.300 0.129 0.000 0.932 100 V CB 1.933 33.747 31.823 -0.016 0.000 1.024 100 V HN 1.184 nan 8.190 nan 0.000 0.426 101 Y N 4.563 124.891 120.300 0.046 0.000 2.479 101 Y HA 0.773 5.323 4.550 -0.001 0.000 0.338 101 Y C -1.352 174.439 175.900 -0.183 0.000 1.055 101 Y CA -0.635 57.444 58.100 -0.035 0.000 1.023 101 Y CB 2.329 40.749 38.460 -0.066 0.000 1.287 101 Y HN 0.547 nan 8.280 nan 0.000 0.447 102 V N 5.517 124.919 119.914 -0.854 0.000 2.487 102 V HA 0.208 4.327 4.120 -0.001 0.000 0.298 102 V C -0.401 175.164 176.094 -0.881 0.000 1.028 102 V CA -1.129 60.783 62.300 -0.646 0.000 0.860 102 V CB 1.598 33.239 31.823 -0.304 0.000 0.991 102 V HN 0.829 nan 8.190 nan 0.000 0.427 103 D N 3.747 123.814 120.400 -0.554 0.000 2.583 103 D HA -0.037 4.603 4.640 -0.001 0.000 0.232 103 D C 1.164 177.428 176.300 -0.059 0.000 1.128 103 D CA 0.390 54.288 54.000 -0.171 0.000 0.859 103 D CB 0.934 41.820 40.800 0.143 0.000 1.169 103 D HN 0.542 nan 8.370 nan 0.000 0.481 104 K N 2.685 123.076 120.400 -0.015 0.000 2.160 104 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 104 K C 1.611 178.201 176.600 -0.017 0.000 1.047 104 K CA 1.198 57.471 56.287 -0.023 0.000 0.930 104 K CB 0.101 32.614 32.500 0.022 0.000 0.720 104 K HN 0.557 nan 8.250 nan 0.000 0.450 105 E N -0.656 119.554 120.200 0.017 0.000 2.409 105 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 105 E C 0.391 176.763 176.600 -0.381 0.000 1.024 105 E CA 0.810 57.112 56.400 -0.164 0.000 0.861 105 E CB 0.151 29.730 29.700 -0.201 0.000 0.788 105 E HN 0.415 nan 8.360 nan 0.000 0.521 106 Y N -0.317 119.962 120.300 -0.035 0.000 2.660 106 Y HA 0.244 4.794 4.550 -0.001 0.000 0.254 106 Y C 0.480 176.335 175.900 -0.076 0.000 1.176 106 Y CA -0.538 57.540 58.100 -0.036 0.000 1.195 106 Y CB 0.526 38.973 38.460 -0.021 0.000 1.190 106 Y HN -0.229 nan 8.280 nan 0.000 0.535 107 R N 0.253 120.749 120.500 -0.007 0.000 2.637 107 R HA 0.352 4.692 4.340 -0.001 0.000 0.269 107 R C 0.448 176.724 176.300 -0.041 0.000 1.089 107 R CA -0.546 55.526 56.100 -0.048 0.000 1.177 107 R CB 0.303 30.550 30.300 -0.087 0.000 1.091 107 R HN 0.266 nan 8.270 nan 0.000 0.540 108 R N -0.043 120.427 120.500 -0.051 0.000 3.770 108 R HA -0.155 4.185 4.340 -0.001 0.000 0.305 108 R C -0.108 176.182 176.300 -0.017 0.000 1.184 108 R CA 0.789 56.862 56.100 -0.046 0.000 0.823 108 R CB -0.759 29.511 30.300 -0.050 0.000 1.285 108 R HN 0.482 nan 8.270 nan 0.000 0.499 109 K N -0.628 119.776 120.400 0.007 0.000 2.447 109 K HA 0.210 4.530 4.320 -0.001 0.000 0.205 109 K C 1.089 177.738 176.600 0.080 0.000 1.059 109 K CA 0.751 57.073 56.287 0.058 0.000 1.065 109 K CB 1.556 34.116 32.500 0.100 0.000 0.885 109 K HN 0.409 nan 8.250 nan 0.000 0.545 110 G N 1.766 110.565 108.800 -0.002 0.000 2.157 110 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.239 110 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.239 110 G C 0.972 175.825 174.900 -0.079 0.000 0.982 110 G CA 0.312 45.344 45.100 -0.113 0.000 0.650 110 G HN 0.287 nan 8.290 nan 0.000 0.527 111 I N -0.387 120.204 120.570 0.034 0.000 2.252 111 I HA -0.063 4.106 4.170 -0.001 0.000 0.245 111 I C 2.354 178.516 176.117 0.074 0.000 1.102 111 I CA 1.620 62.903 61.300 -0.028 0.000 1.385 111 I CB -0.370 37.402 38.000 -0.379 0.000 1.064 111 I HN 0.286 nan 8.210 nan 0.000 0.414 112 F N 2.424 122.348 119.950 -0.043 0.000 2.065 112 F HA -0.329 4.197 4.527 -0.001 0.000 0.298 112 F C 2.355 178.250 175.800 0.159 0.000 1.112 112 F CA 1.999 60.038 58.000 0.065 0.000 1.212 112 F CB -0.273 38.737 39.000 0.016 0.000 0.975 112 F HN 0.102 nan 8.300 nan 0.000 0.476 113 N N -0.655 118.225 118.700 0.301 0.000 2.188 113 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 113 N C 1.691 177.271 175.510 0.117 0.000 1.018 113 N CA 1.423 54.574 53.050 0.168 0.000 0.858 113 N CB -0.872 37.617 38.487 0.002 0.000 0.989 113 N HN 0.340 nan 8.380 nan 0.000 0.426 114 Y N 1.438 121.828 120.300 0.149 0.000 2.151 114 Y HA -0.090 4.460 4.550 -0.001 0.000 0.284 114 Y C 2.295 178.300 175.900 0.174 0.000 1.166 114 Y CA 0.826 59.029 58.100 0.171 0.000 1.163 114 Y CB -0.729 37.861 38.460 0.216 0.000 0.974 114 Y HN 0.017 nan 8.280 nan 0.000 0.511 115 L N -2.240 119.141 121.223 0.262 0.000 2.027 115 L HA -0.214 4.126 4.340 -0.001 0.000 0.206 115 L C 2.177 179.079 176.870 0.054 0.000 1.074 115 L CA 1.229 56.139 54.840 0.117 0.000 0.745 115 L CB -0.688 41.359 42.059 -0.020 0.000 0.898 115 L HN 0.097 nan 8.230 nan 0.000 0.433 116 F N 0.404 120.318 119.950 -0.059 0.000 2.171 116 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 116 F C 2.465 178.273 175.800 0.013 0.000 1.090 116 F CA 1.262 59.224 58.000 -0.063 0.000 1.293 116 F CB -0.317 38.621 39.000 -0.103 0.000 1.013 116 F HN 0.146 nan 8.300 nan 0.000 0.486 117 N N -1.067 117.779 118.700 0.243 0.000 2.270 117 N HA -0.205 4.535 4.740 -0.001 0.000 0.181 117 N C 1.754 177.353 175.510 0.150 0.000 1.016 117 N CA 0.854 54.008 53.050 0.173 0.000 0.870 117 N CB -0.630 37.956 38.487 0.164 0.000 0.979 117 N HN 0.321 nan 8.380 nan 0.000 0.431 118 Y N 1.667 122.004 120.300 0.061 0.000 2.181 118 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 118 Y C 2.072 177.927 175.900 -0.075 0.000 1.146 118 Y CA 1.241 59.343 58.100 0.003 0.000 1.164 118 Y CB -0.046 38.414 38.460 -0.001 0.000 0.982 118 Y HN -0.067 nan 8.280 nan 0.000 0.515 119 I N 0.295 120.894 120.570 0.050 0.000 2.252 119 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 119 I C 2.082 178.123 176.117 -0.127 0.000 1.102 119 I CA 1.412 62.654 61.300 -0.097 0.000 1.385 119 I CB -1.291 36.620 38.000 -0.147 0.000 1.064 119 I HN 0.223 nan 8.210 nan 0.000 0.414 120 K N 0.774 121.141 120.400 -0.054 0.000 2.063 120 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 120 K C 2.009 178.558 176.600 -0.084 0.000 1.048 120 K CA 1.615 57.873 56.287 -0.050 0.000 0.928 120 K CB -0.283 32.221 32.500 0.007 0.000 0.713 120 K HN 0.364 nan 8.250 nan 0.000 0.442 121 N N 1.206 119.841 118.700 -0.107 0.000 2.084 121 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 121 N C 1.860 177.265 175.510 -0.175 0.000 1.030 121 N CA 1.132 54.097 53.050 -0.142 0.000 0.849 121 N CB -0.010 38.363 38.487 -0.189 0.000 1.012 121 N HN 0.116 nan 8.380 nan 0.000 0.423 122 I N 1.036 121.465 120.570 -0.235 0.000 2.151 122 I HA -0.377 3.793 4.170 -0.001 0.000 0.243 122 I C 2.543 178.583 176.117 -0.129 0.000 1.080 122 I CA 1.138 62.327 61.300 -0.184 0.000 1.339 122 I CB -0.338 37.558 38.000 -0.173 0.000 1.039 122 I HN 0.322 nan 8.210 nan 0.000 0.409 123 C N 0.401 119.616 119.300 -0.141 0.000 2.432 123 C HA -0.167 4.293 4.460 -0.001 0.000 0.277 123 C C 2.435 177.370 174.990 -0.092 0.000 1.249 123 C CA 0.734 59.680 59.018 -0.120 0.000 1.725 123 C CB -1.047 26.614 27.740 -0.131 0.000 2.028 123 C HN 0.525 nan 8.230 nan 0.000 0.477 124 D N 0.633 120.983 120.400 -0.083 0.000 2.178 124 D HA -0.073 4.567 4.640 -0.001 0.000 0.202 124 D C 1.883 178.149 176.300 -0.057 0.000 0.974 124 D CA 1.074 55.037 54.000 -0.062 0.000 0.841 124 D CB -0.337 40.431 40.800 -0.052 0.000 0.953 124 D HN 0.389 nan 8.370 nan 0.000 0.478 125 K N 0.682 121.043 120.400 -0.064 0.000 2.417 125 K HA 0.060 4.380 4.320 -0.001 0.000 0.196 125 K C -0.144 176.432 176.600 -0.041 0.000 1.023 125 K CA 0.041 56.297 56.287 -0.052 0.000 1.122 125 K CB 0.482 32.944 32.500 -0.064 0.000 0.850 125 K HN 0.044 nan 8.250 nan 0.000 0.521 126 D N 1.103 121.477 120.400 -0.044 0.000 2.421 126 D HA 0.001 4.640 4.640 -0.001 0.000 0.254 126 D C 0.679 176.957 176.300 -0.037 0.000 1.238 126 D CA -0.194 53.789 54.000 -0.029 0.000 0.919 126 D CB 0.952 41.742 40.800 -0.017 0.000 1.152 126 D HN 0.168 nan 8.370 nan 0.000 0.552 127 E N 2.470 122.652 120.200 -0.030 0.000 2.472 127 E HA -0.195 4.155 4.350 -0.001 0.000 0.200 127 E C 0.612 177.186 176.600 -0.044 0.000 1.046 127 E CA 0.594 56.970 56.400 -0.039 0.000 0.871 127 E CB -0.067 29.616 29.700 -0.028 0.000 0.806 127 E HN 0.240 nan 8.360 nan 0.000 0.533 128 N N 0.453 119.140 118.700 -0.022 0.000 2.398 128 N HA 0.067 4.807 4.740 -0.001 0.000 0.188 128 N C -0.300 175.181 175.510 -0.047 0.000 1.122 128 N CA 0.086 53.133 53.050 -0.004 0.000 0.866 128 N CB 0.235 38.757 38.487 0.058 0.000 0.970 128 N HN 0.163 nan 8.380 nan 0.000 0.462 129 I N 1.051 121.573 120.570 -0.079 0.000 2.339 129 I HA 0.115 4.285 4.170 -0.001 0.000 0.290 129 I C 0.770 176.761 176.117 -0.211 0.000 0.994 129 I CA -0.682 60.542 61.300 -0.127 0.000 1.191 129 I CB 1.938 39.886 38.000 -0.087 0.000 1.343 129 I HN -0.074 nan 8.210 nan 0.000 0.458 130 V N 2.273 121.965 119.914 -0.370 0.000 3.578 130 V HA 0.675 4.795 4.120 -0.001 0.000 0.290 130 V C 0.525 176.333 176.094 -0.477 0.000 1.376 130 V CA 0.309 62.343 62.300 -0.444 0.000 1.083 130 V CB -0.122 31.357 31.823 -0.574 0.000 0.911 130 V HN 0.838 nan 8.190 nan 0.000 0.433 134 L N -1.455 119.570 121.223 -0.330 0.000 2.568 134 L HA 0.710 5.049 4.340 -0.001 0.000 0.257 134 L C -1.336 175.666 176.870 0.221 0.000 1.024 134 L CA -1.007 53.840 54.840 0.011 0.000 0.854 134 L CB 1.044 43.032 42.059 -0.117 0.000 1.460 134 L HN 0.603 nan 8.230 nan 0.000 0.409 135 Y N -0.338 120.136 120.300 0.290 0.000 2.446 135 Y HA 0.931 5.481 4.550 -0.001 0.000 0.345 135 Y C -0.958 175.038 175.900 0.160 0.000 0.984 135 Y CA -1.593 56.632 58.100 0.208 0.000 1.058 135 Y CB 1.767 40.342 38.460 0.192 0.000 1.220 135 Y HN 0.697 nan 8.280 nan 0.000 0.455 136 V N 2.439 122.525 119.914 0.286 0.000 2.971 136 V HA 0.357 4.476 4.120 -0.001 0.000 0.309 136 V C -0.748 175.476 176.094 0.218 0.000 1.130 136 V CA -0.964 61.476 62.300 0.234 0.000 0.964 136 V CB 2.175 34.158 31.823 0.267 0.000 1.029 136 V HN 0.975 nan 8.190 nan 0.000 0.427 137 E N 3.277 123.583 120.200 0.176 0.000 2.452 137 E HA 0.034 4.383 4.350 -0.001 0.000 0.261 137 E C 0.573 177.235 176.600 0.103 0.000 0.987 137 E CA 0.144 56.619 56.400 0.126 0.000 0.926 137 E CB 0.745 30.502 29.700 0.096 0.000 0.934 137 E HN 0.538 nan 8.360 nan 0.000 0.452 138 K N 2.443 122.891 120.400 0.079 0.000 2.211 138 K HA -0.197 4.123 4.320 -0.001 0.000 0.204 138 K C 1.136 177.765 176.600 0.048 0.000 1.047 138 K CA 1.215 57.540 56.287 0.063 0.000 0.935 138 K CB 0.031 32.557 32.500 0.044 0.000 0.728 138 K HN 0.359 nan 8.250 nan 0.000 0.452 139 E N 0.835 121.060 120.200 0.042 0.000 2.511 139 E HA -0.048 4.301 4.350 -0.001 0.000 0.196 139 E C 0.108 176.723 176.600 0.025 0.000 1.066 139 E CA 0.100 56.516 56.400 0.028 0.000 0.871 139 E CB -0.080 29.634 29.700 0.023 0.000 0.863 139 E HN 0.146 nan 8.360 nan 0.000 0.520 140 N N 1.467 120.189 118.700 0.037 0.000 2.415 140 N HA -0.019 4.720 4.740 -0.001 0.000 0.250 140 N C 0.608 176.121 175.510 0.004 0.000 1.127 140 N CA 0.033 53.098 53.050 0.024 0.000 0.945 140 N CB 0.328 38.843 38.487 0.048 0.000 1.196 140 N HN -0.020 nan 8.380 nan 0.000 0.499 141 I N 3.251 123.813 120.570 -0.014 0.000 2.286 141 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 141 I C 1.077 177.166 176.117 -0.047 0.000 1.115 141 I CA 1.185 62.471 61.300 -0.023 0.000 1.392 141 I CB -0.683 37.301 38.000 -0.027 0.000 1.065 141 I HN 0.555 nan 8.210 nan 0.000 0.418 142 N N 0.587 119.241 118.700 -0.077 0.000 2.412 142 N HA 0.100 4.839 4.740 -0.001 0.000 0.184 142 N C 1.863 177.258 175.510 -0.192 0.000 1.101 142 N CA 0.568 53.541 53.050 -0.129 0.000 0.881 142 N CB 0.185 38.581 38.487 -0.152 0.000 0.969 142 N HN 0.267 nan 8.380 nan 0.000 0.459 143 A N 1.722 124.447 122.820 -0.157 0.000 1.873 143 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 143 A C 2.072 179.523 177.584 -0.222 0.000 1.186 143 A CA 1.266 53.145 52.037 -0.263 0.000 0.616 143 A CB -0.408 18.591 19.000 -0.001 0.000 0.823 143 A HN 0.177 nan 8.150 nan 0.000 0.442 144 K N -0.276 120.104 120.400 -0.033 0.000 2.020 144 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 144 K C 2.149 178.733 176.600 -0.027 0.000 1.050 144 K CA 1.563 57.871 56.287 0.035 0.000 0.929 144 K CB -0.369 32.160 32.500 0.048 0.000 0.714 144 K HN 0.372 nan 8.250 nan 0.000 0.443 145 A N 0.321 123.091 122.820 -0.084 0.000 1.902 145 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 145 A C 2.218 179.698 177.584 -0.172 0.000 1.181 145 A CA 2.187 54.164 52.037 -0.098 0.000 0.623 145 A CB -1.074 17.867 19.000 -0.099 0.000 0.818 145 A HN 0.465 nan 8.150 nan 0.000 0.443 146 T N -0.833 113.536 114.554 -0.308 0.000 2.684 146 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 146 T C 1.751 176.237 174.700 -0.356 0.000 1.036 146 T CA 2.049 63.891 62.100 -0.431 0.000 1.148 146 T CB -0.471 67.988 68.868 -0.681 0.000 0.863 146 T HN 0.563 nan 8.240 nan 0.000 0.436 147 Y N 1.184 121.386 120.300 -0.163 0.000 2.263 147 Y HA 0.074 4.624 4.550 -0.001 0.000 0.292 147 Y C 2.511 178.257 175.900 -0.257 0.000 1.130 147 Y CA 0.151 58.118 58.100 -0.222 0.000 1.179 147 Y CB -0.809 37.547 38.460 -0.173 0.000 0.998 147 Y HN 0.174 nan 8.280 nan 0.000 0.532 148 E N 0.162 120.338 120.200 -0.041 0.000 2.086 148 E HA -0.199 4.150 4.350 -0.001 0.000 0.200 148 E C 2.370 178.929 176.600 -0.070 0.000 1.012 148 E CA 1.961 58.328 56.400 -0.054 0.000 0.812 148 E CB -0.352 29.396 29.700 0.080 0.000 0.743 148 E HN 0.244 nan 8.360 nan 0.000 0.453 149 S N -0.356 115.302 115.700 -0.069 0.000 2.420 149 S HA -0.129 4.341 4.470 -0.001 0.000 0.237 149 S C 1.463 176.020 174.600 -0.071 0.000 1.023 149 S CA 0.842 59.004 58.200 -0.064 0.000 0.991 149 S CB -0.104 63.043 63.200 -0.089 0.000 0.792 149 S HN 0.213 nan 8.310 nan 0.000 0.488 150 L N 0.935 122.094 121.223 -0.108 0.000 2.653 150 L HA 0.236 4.576 4.340 -0.001 0.000 0.231 150 L C -0.074 176.704 176.870 -0.153 0.000 1.153 150 L CA -0.289 54.489 54.840 -0.103 0.000 0.933 150 L CB -0.737 41.246 42.059 -0.127 0.000 1.175 150 L HN 0.277 nan 8.230 nan 0.000 0.473 154 E N 1.335 121.659 120.200 0.207 0.000 2.384 154 E HA 0.378 4.728 4.350 -0.001 0.000 0.266 154 E C -0.764 175.890 176.600 0.090 0.000 1.012 154 E CA -0.098 56.377 56.400 0.125 0.000 0.901 154 E CB 0.527 30.294 29.700 0.112 0.000 0.967 154 E HN 0.598 nan 8.360 nan 0.000 0.435 155 C N 3.050 122.397 119.300 0.078 0.000 2.396 155 C HA 0.171 4.630 4.460 -0.001 0.000 0.359 155 C C 0.734 175.680 174.990 -0.073 0.000 1.307 155 C CA -0.456 58.572 59.018 0.018 0.000 2.392 155 C CB 0.570 28.409 27.740 0.165 0.000 2.245 155 C HN 0.802 nan 8.230 nan 0.000 0.615 156 D N -0.233 119.972 120.400 -0.325 0.000 3.071 156 D HA 0.294 4.934 4.640 -0.001 0.000 0.259 156 D C -1.111 174.947 176.300 -0.403 0.000 1.331 156 D CA 0.075 53.892 54.000 -0.305 0.000 0.861 156 D CB -0.514 40.114 40.800 -0.287 0.000 1.059 156 D HN 0.474 nan 8.370 nan 0.000 0.486 157 Y N -0.214 120.118 120.300 0.054 0.000 2.499 157 Y HA 0.459 5.009 4.550 -0.001 0.000 0.347 157 Y C 0.646 176.582 175.900 0.060 0.000 0.987 157 Y CA -1.184 56.953 58.100 0.062 0.000 1.044 157 Y CB 1.339 39.838 38.460 0.064 0.000 1.245 157 Y HN -0.149 nan 8.280 nan 0.000 0.461 161 E N 1.138 121.404 120.200 0.110 0.000 2.366 161 E HA 0.468 4.818 4.350 -0.001 0.000 0.278 161 E C -2.252 174.428 176.600 0.133 0.000 0.923 161 E CA -1.109 55.333 56.400 0.069 0.000 0.761 161 E CB 2.989 32.674 29.700 -0.025 0.000 1.231 161 E HN 0.481 nan 8.360 nan 0.000 0.443 162 Y N 1.818 122.113 120.300 -0.009 0.000 2.331 162 Y HA 0.290 4.840 4.550 -0.001 0.000 0.338 162 Y C -0.691 175.189 175.900 -0.034 0.000 0.992 162 Y CA -0.990 57.101 58.100 -0.015 0.000 1.121 162 Y CB 1.465 39.914 38.460 -0.017 0.000 1.184 162 Y HN 0.443 nan 8.280 nan 0.000 0.469 163 E N 6.107 125.978 120.200 -0.548 0.000 2.152 163 E HA 0.224 4.574 4.350 -0.001 0.000 0.285 163 E C -0.490 175.600 176.600 -0.850 0.000 1.043 163 E CA -0.282 55.814 56.400 -0.507 0.000 0.839 163 E CB 1.134 30.661 29.700 -0.289 0.000 1.069 163 E HN 0.576 nan 8.360 nan 0.000 0.399 164 V N 1.945 121.494 119.914 -0.608 0.000 2.607 164 V HA 0.530 4.649 4.120 -0.001 0.000 0.289 164 V C 0.255 176.048 176.094 -0.502 0.000 1.053 164 V CA -0.647 61.318 62.300 -0.558 0.000 0.996 164 V CB 1.137 32.755 31.823 -0.343 0.000 0.995 164 V HN 0.604 nan 8.190 nan 0.000 0.476 165 I N 3.846 124.128 120.570 -0.481 0.000 2.582 165 I HA 0.608 4.778 4.170 -0.001 0.000 0.292 165 I C -0.401 175.479 176.117 -0.394 0.000 1.066 165 I CA -0.539 60.532 61.300 -0.381 0.000 1.053 165 I CB 1.849 39.733 38.000 -0.195 0.000 1.241 165 I HN 0.837 nan 8.210 nan 0.000 0.421 166 H N 0.000 119.058 119.070 -0.020 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 166 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 166 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496