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 3bwv_1_B DATA FIRST_RESID 3 DATA SEQUENCE RQRIAIDXDE VLADTLGAVV KAVNERADLN IKXESLNGKK LXXXXXXXXG DATA SEQUENCE LVXDILKEPG FFRNLDVXPH AQEVVKQLNE HYDIYIATAA XDVPTSFHDK DATA SEQUENCE YEWLLEYFPF LDPQHFVFCG RKNIILADYL IDDNPKQLEI FEGKSIXFTA DATA SEQUENCE SHNVYEHRFE RVSGWRDVKN YFNSIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.366 176.300 0.111 0.000 0.893 3 R CA 0.000 56.125 56.100 0.042 0.000 0.921 3 R CB 0.000 30.326 30.300 0.043 0.000 0.687 4 Q N 2.546 122.438 119.800 0.152 0.000 2.199 4 Q HA 0.427 4.763 4.340 -0.006 0.000 0.232 4 Q C -0.551 175.708 176.000 0.432 0.000 0.969 4 Q CA -0.837 55.162 55.803 0.326 0.000 0.925 4 Q CB 1.836 30.885 28.738 0.519 0.000 1.198 4 Q HN 0.382 nan 8.270 nan 0.000 0.494 5 R N 1.085 121.841 120.500 0.426 0.000 2.494 5 R HA 0.496 4.832 4.340 -0.006 0.000 0.305 5 R C -1.307 175.256 176.300 0.439 0.000 0.959 5 R CA -0.392 55.948 56.100 0.400 0.000 0.864 5 R CB 0.790 31.252 30.300 0.269 0.000 1.159 5 R HN 0.552 nan 8.270 nan 0.000 0.446 6 I N 3.496 124.281 120.570 0.358 0.000 2.362 6 I HA 0.388 4.554 4.170 -0.006 0.000 0.289 6 I C -0.107 176.146 176.117 0.227 0.000 0.994 6 I CA -0.716 60.740 61.300 0.261 0.000 1.158 6 I CB 1.989 39.984 38.000 -0.008 0.000 1.315 6 I HN 0.639 nan 8.210 nan 0.000 0.451 7 A N 7.989 130.906 122.820 0.161 0.000 2.290 7 A HA 0.828 5.145 4.320 -0.006 0.000 0.310 7 A C -0.514 177.068 177.584 -0.003 0.000 1.202 7 A CA -0.385 51.702 52.037 0.082 0.000 0.837 7 A CB 0.435 19.432 19.000 -0.006 0.000 1.139 7 A HN 0.691 nan 8.150 nan 0.000 0.509 8 I N 2.101 122.672 120.570 0.000 0.000 2.436 8 I HA 0.228 4.394 4.170 -0.006 0.000 0.289 8 I C -0.212 175.844 176.117 -0.100 0.000 1.010 8 I CA -0.642 60.643 61.300 -0.026 0.000 1.098 8 I CB 1.942 39.964 38.000 0.037 0.000 1.266 8 I HN 0.809 nan 8.210 nan 0.000 0.434 12 E N -0.531 119.663 120.200 -0.011 0.000 3.801 12 E HA -0.194 4.152 4.350 -0.006 0.000 0.319 12 E C 0.501 177.090 176.600 -0.018 0.000 0.784 12 E CA 0.778 57.207 56.400 0.047 0.000 1.183 12 E CB -0.913 28.862 29.700 0.125 0.000 1.601 12 E HN 0.306 nan 8.360 nan 0.000 0.441 13 V N -0.749 119.059 119.914 -0.176 0.000 3.278 13 V HA 0.069 4.186 4.120 -0.006 0.000 0.215 13 V C 1.837 177.819 176.094 -0.187 0.000 1.287 13 V CA 0.695 62.667 62.300 -0.545 0.000 1.302 13 V CB -0.042 31.512 31.823 -0.448 0.000 1.228 13 V HN 0.075 nan 8.190 nan 0.000 0.523 14 L N 0.335 121.525 121.223 -0.055 0.000 2.168 14 L HA 0.431 4.768 4.340 -0.006 0.000 0.203 14 L C 1.115 178.071 176.870 0.142 0.000 1.078 14 L CA 0.985 55.856 54.840 0.052 0.000 0.780 14 L CB -0.097 41.917 42.059 -0.074 0.000 0.939 14 L HN 0.335 nan 8.230 nan 0.000 0.451 15 A N -0.477 122.287 122.820 -0.094 0.000 2.337 15 A HA 0.310 4.626 4.320 -0.006 0.000 0.329 15 A C -0.939 176.578 177.584 -0.111 0.000 1.146 15 A CA -0.422 51.477 52.037 -0.230 0.000 0.800 15 A CB 0.861 19.375 19.000 -0.810 0.000 1.220 15 A HN 0.086 nan 8.150 nan 0.000 0.472 16 D N 2.276 122.639 120.400 -0.063 0.000 2.619 16 D HA 0.223 4.860 4.640 -0.006 0.000 0.224 16 D C 1.043 177.304 176.300 -0.065 0.000 1.133 16 D CA 0.385 54.372 54.000 -0.021 0.000 1.017 16 D CB -0.023 40.782 40.800 0.008 0.000 1.077 16 D HN 0.396 nan 8.370 nan 0.000 0.503 17 T N 1.647 116.173 114.554 -0.048 0.000 2.777 17 T HA -0.138 4.209 4.350 -0.006 0.000 0.266 17 T C 1.750 176.493 174.700 0.071 0.000 1.040 17 T CA 0.430 62.526 62.100 -0.006 0.000 1.141 17 T CB -0.030 68.879 68.868 0.067 0.000 0.868 17 T HN 0.288 nan 8.240 nan 0.000 0.444 18 L N 1.568 122.831 121.223 0.066 0.000 2.056 18 L HA 0.155 4.492 4.340 -0.006 0.000 0.207 18 L C 2.606 179.511 176.870 0.058 0.000 1.078 18 L CA 1.886 56.769 54.840 0.072 0.000 0.749 18 L CB -1.160 40.947 42.059 0.080 0.000 0.901 18 L HN 0.292 nan 8.230 nan 0.000 0.433 19 G N -1.067 107.756 108.800 0.040 0.000 2.442 19 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.219 19 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.219 19 G C 1.579 176.494 174.900 0.024 0.000 1.141 19 G CA 0.855 45.972 45.100 0.027 0.000 0.763 19 G HN 0.629 nan 8.290 nan 0.000 0.554 20 A N -0.023 122.806 122.820 0.014 0.000 1.898 20 A HA 0.148 4.464 4.320 -0.006 0.000 0.216 20 A C 2.609 180.280 177.584 0.145 0.000 1.181 20 A CA 1.735 53.781 52.037 0.015 0.000 0.620 20 A CB -0.516 18.371 19.000 -0.189 0.000 0.819 20 A HN 0.246 nan 8.150 nan 0.000 0.442 21 V N -0.359 119.666 119.914 0.184 0.000 2.270 21 V HA -0.212 3.905 4.120 -0.006 0.000 0.245 21 V C 2.571 178.700 176.094 0.059 0.000 1.043 21 V CA 1.917 64.289 62.300 0.119 0.000 1.014 21 V CB -0.883 30.966 31.823 0.043 0.000 0.645 21 V HN 0.347 nan 8.190 nan 0.000 0.447 22 V N 0.213 120.156 119.914 0.048 0.000 2.332 22 V HA -0.344 3.772 4.120 -0.006 0.000 0.248 22 V C 2.458 178.571 176.094 0.031 0.000 1.055 22 V CA 2.520 64.840 62.300 0.033 0.000 1.038 22 V CB -0.750 31.092 31.823 0.031 0.000 0.651 22 V HN 0.586 nan 8.190 nan 0.000 0.450 23 K N 0.214 120.635 120.400 0.035 0.000 2.032 23 K HA -0.210 4.106 4.320 -0.006 0.000 0.209 23 K C 2.190 178.809 176.600 0.032 0.000 1.048 23 K CA 1.720 58.024 56.287 0.029 0.000 0.927 23 K CB -0.339 32.175 32.500 0.024 0.000 0.712 23 K HN 0.432 nan 8.250 nan 0.000 0.441 24 A N 0.628 123.477 122.820 0.048 0.000 1.898 24 A HA -0.093 4.223 4.320 -0.006 0.000 0.216 24 A C 2.249 179.848 177.584 0.025 0.000 1.181 24 A CA 1.566 53.630 52.037 0.045 0.000 0.620 24 A CB -0.618 18.425 19.000 0.072 0.000 0.819 24 A HN 0.181 nan 8.150 nan 0.000 0.442 25 V N 1.036 120.962 119.914 0.019 0.000 2.295 25 V HA -0.277 3.840 4.120 -0.006 0.000 0.246 25 V C 2.332 178.433 176.094 0.011 0.000 1.049 25 V CA 2.216 64.522 62.300 0.009 0.000 1.024 25 V CB -1.006 30.819 31.823 0.005 0.000 0.648 25 V HN 0.546 nan 8.190 nan 0.000 0.447 26 N N 0.035 118.744 118.700 0.015 0.000 2.120 26 N HA -0.169 4.568 4.740 -0.006 0.000 0.188 26 N C 1.879 177.397 175.510 0.013 0.000 1.024 26 N CA 1.481 54.539 53.050 0.013 0.000 0.852 26 N CB -0.258 38.238 38.487 0.015 0.000 1.003 26 N HN 0.596 nan 8.380 nan 0.000 0.424 27 E N 0.344 120.553 120.200 0.015 0.000 2.051 27 E HA -0.072 4.274 4.350 -0.006 0.000 0.192 27 E C 2.097 178.705 176.600 0.012 0.000 0.991 27 E CA 0.963 57.371 56.400 0.014 0.000 0.799 27 E CB 0.094 29.804 29.700 0.017 0.000 0.748 27 E HN 0.314 nan 8.360 nan 0.000 0.449 28 R N -0.164 120.343 120.500 0.012 0.000 2.062 28 R HA 0.085 4.421 4.340 -0.006 0.000 0.226 28 R C 1.961 178.265 176.300 0.007 0.000 1.125 28 R CA 1.039 57.145 56.100 0.009 0.000 0.966 28 R CB -0.005 30.300 30.300 0.008 0.000 0.861 28 R HN 0.029 nan 8.270 nan 0.000 0.433 29 A N 0.852 123.676 122.820 0.006 0.000 2.307 29 A HA 0.193 4.509 4.320 -0.006 0.000 0.218 29 A C 0.354 177.941 177.584 0.006 0.000 1.228 29 A CA 0.732 52.772 52.037 0.004 0.000 0.857 29 A CB -0.577 18.424 19.000 0.003 0.000 0.897 29 A HN 0.518 nan 8.150 nan 0.000 0.495 30 D N -0.790 119.614 120.400 0.007 0.000 2.746 30 D HA -0.093 4.543 4.640 -0.006 0.000 0.241 30 D C -0.124 176.181 176.300 0.007 0.000 1.140 30 D CA 1.348 55.353 54.000 0.007 0.000 0.707 30 D CB -2.403 38.401 40.800 0.006 0.000 1.034 30 D HN 0.551 nan 8.370 nan 0.000 0.423 31 L N -1.332 119.896 121.223 0.008 0.000 2.271 31 L HA 0.748 5.084 4.340 -0.006 0.000 0.265 31 L C 0.884 177.760 176.870 0.010 0.000 1.013 31 L CA -1.160 53.686 54.840 0.009 0.000 0.820 31 L CB 1.706 43.770 42.059 0.008 0.000 1.352 31 L HN 0.189 nan 8.230 nan 0.000 0.443 32 N N 0.969 119.675 118.700 0.010 0.000 2.553 32 N HA 0.351 5.088 4.740 -0.006 0.000 0.298 32 N C -0.561 174.956 175.510 0.013 0.000 1.596 32 N CA -0.135 52.922 53.050 0.011 0.000 0.910 32 N CB 0.497 38.990 38.487 0.010 0.000 1.336 32 N HN 0.426 nan 8.380 nan 0.000 0.497 33 I N 1.262 121.840 120.570 0.014 0.000 2.741 33 I HA -0.156 4.011 4.170 -0.006 0.000 0.288 33 I C 0.984 177.111 176.117 0.017 0.000 1.192 33 I CA 0.585 61.894 61.300 0.016 0.000 1.426 33 I CB 0.183 38.194 38.000 0.017 0.000 1.367 33 I HN -0.201 nan 8.210 nan 0.000 0.563 37 S N 0.993 116.710 115.700 0.028 0.000 2.469 37 S HA 0.067 4.533 4.470 -0.006 0.000 0.238 37 S C 1.695 176.322 174.600 0.044 0.000 0.998 37 S CA 1.292 59.513 58.200 0.035 0.000 0.957 37 S CB -0.559 62.659 63.200 0.029 0.000 0.764 37 S HN 0.546 nan 8.310 nan 0.000 0.514 38 L N 0.933 122.181 121.223 0.043 0.000 2.591 38 L HA 0.232 4.568 4.340 -0.006 0.000 0.228 38 L C 0.026 176.935 176.870 0.064 0.000 1.133 38 L CA -0.392 54.480 54.840 0.054 0.000 0.880 38 L CB -0.722 41.368 42.059 0.052 0.000 1.033 38 L HN 0.153 nan 8.230 nan 0.000 0.450 39 N N 1.500 120.233 118.700 0.054 0.000 2.411 39 N HA 0.097 4.833 4.740 -0.006 0.000 0.261 39 N C 1.286 176.898 175.510 0.169 0.000 1.248 39 N CA 1.144 54.219 53.050 0.041 0.000 0.885 39 N CB 0.843 39.329 38.487 -0.002 0.000 1.062 39 N HN 0.303 nan 8.380 nan 0.000 0.471 40 G N 0.931 109.824 108.800 0.155 0.000 2.166 40 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.260 40 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.260 40 G C 0.091 175.111 174.900 0.200 0.000 0.986 40 G CA 0.655 45.946 45.100 0.319 0.000 0.683 40 G HN 0.577 nan 8.290 nan 0.000 0.527 41 K N -0.948 119.543 120.400 0.152 0.000 2.466 41 K HA 0.644 4.960 4.320 -0.006 0.000 0.260 41 K C -0.699 175.964 176.600 0.104 0.000 1.011 41 K CA -0.893 55.458 56.287 0.107 0.000 0.871 41 K CB 1.824 34.373 32.500 0.081 0.000 1.404 41 K HN 0.055 nan 8.250 nan 0.000 0.450 42 K N 1.100 121.537 120.400 0.062 0.000 2.207 42 K HA 0.327 4.643 4.320 -0.006 0.000 0.255 42 K C -0.400 176.217 176.600 0.028 0.000 0.941 42 K CA -0.907 55.401 56.287 0.035 0.000 0.825 42 K CB 1.485 33.983 32.500 -0.004 0.000 1.119 42 K HN 0.518 nan 8.250 nan 0.000 0.430 53 L N 2.240 123.446 121.223 -0.028 0.000 2.129 53 L HA 0.219 4.555 4.340 -0.006 0.000 0.212 53 L C 1.517 178.354 176.870 -0.055 0.000 1.087 53 L CA 1.235 56.055 54.840 -0.033 0.000 0.757 53 L CB -0.391 41.654 42.059 -0.023 0.000 0.896 53 L HN 0.167 nan 8.230 nan 0.000 0.434 57 I N 1.027 121.505 120.570 -0.154 0.000 2.226 57 I HA -0.180 3.987 4.170 -0.006 0.000 0.245 57 I C 2.043 177.844 176.117 -0.527 0.000 1.100 57 I CA 1.088 62.246 61.300 -0.237 0.000 1.374 57 I CB -0.052 37.823 38.000 -0.208 0.000 1.057 57 I HN 0.023 nan 8.210 nan 0.000 0.413 58 L N 0.789 121.655 121.223 -0.594 0.000 2.201 58 L HA -0.180 4.156 4.340 -0.006 0.000 0.212 58 L C 2.786 179.496 176.870 -0.265 0.000 1.105 58 L CA 1.395 55.774 54.840 -0.770 0.000 0.775 58 L CB -0.656 41.165 42.059 -0.396 0.000 0.913 58 L HN 0.216 nan 8.230 nan 0.000 0.440 59 K N 0.204 120.534 120.400 -0.117 0.000 2.393 59 K HA 0.090 4.406 4.320 -0.006 0.000 0.193 59 K C 0.632 177.261 176.600 0.048 0.000 1.026 59 K CA 0.158 56.456 56.287 0.020 0.000 1.064 59 K CB -0.445 32.059 32.500 0.008 0.000 0.833 59 K HN 0.342 nan 8.250 nan 0.000 0.521 60 E N 1.882 122.093 120.200 0.019 0.000 2.366 60 E HA 0.086 4.432 4.350 -0.006 0.000 0.266 60 E C -2.374 174.313 176.600 0.144 0.000 1.015 60 E CA -1.977 54.466 56.400 0.072 0.000 0.906 60 E CB 0.474 30.214 29.700 0.067 0.000 0.979 60 E HN 0.221 nan 8.360 nan 0.000 0.443 61 P HA -0.064 nan 4.420 nan 0.000 0.264 61 P C 0.678 178.081 177.300 0.171 0.000 1.183 61 P CA 0.862 64.057 63.100 0.159 0.000 0.763 61 P CB 0.546 32.315 31.700 0.116 0.000 0.807 62 G N 2.208 111.132 108.800 0.206 0.000 2.241 62 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.244 62 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.244 62 G C 0.854 175.854 174.900 0.167 0.000 0.998 62 G CA 0.259 45.468 45.100 0.182 0.000 0.621 62 G HN 0.517 nan 8.290 nan 0.000 0.519 63 F N 1.061 121.033 119.950 0.037 0.000 2.091 63 F HA 0.111 4.635 4.527 -0.005 0.000 0.299 63 F C 2.225 177.904 175.800 -0.201 0.000 1.103 63 F CA 2.526 60.453 58.000 -0.121 0.000 1.228 63 F CB -0.316 38.531 39.000 -0.255 0.000 0.984 63 F HN 0.141 nan 8.300 nan 0.000 0.477 64 F N 0.150 120.146 119.950 0.077 0.000 2.502 64 F HA 0.036 4.559 4.527 -0.007 0.000 0.298 64 F C 2.484 178.225 175.800 -0.097 0.000 1.111 64 F CA 0.980 58.915 58.000 -0.108 0.000 1.445 64 F CB -0.608 38.409 39.000 0.028 0.000 1.081 64 F HN -0.112 nan 8.300 nan 0.000 0.558 65 R N 0.394 121.009 120.500 0.192 0.000 2.148 65 R HA -0.058 4.279 4.340 -0.006 0.000 0.223 65 R C 1.146 177.641 176.300 0.324 0.000 1.088 65 R CA 1.257 57.526 56.100 0.281 0.000 0.985 65 R CB -0.058 30.370 30.300 0.213 0.000 0.880 65 R HN 0.124 nan 8.270 nan 0.000 0.451 66 N N -0.001 118.761 118.700 0.104 0.000 2.236 66 N HA 0.081 4.817 4.740 -0.006 0.000 0.196 66 N C -0.334 175.186 175.510 0.017 0.000 1.114 66 N CA 0.037 53.131 53.050 0.073 0.000 0.859 66 N CB 0.460 38.932 38.487 -0.025 0.000 0.982 66 N HN 0.130 nan 8.380 nan 0.000 0.493 67 L N 1.209 122.401 121.223 -0.051 0.000 2.483 67 L HA 0.047 4.383 4.340 -0.006 0.000 0.276 67 L C 0.346 177.293 176.870 0.127 0.000 1.213 67 L CA 0.032 54.790 54.840 -0.136 0.000 0.843 67 L CB 0.309 42.103 42.059 -0.441 0.000 1.107 67 L HN -0.117 nan 8.230 nan 0.000 0.487 68 D N 0.997 121.396 120.400 -0.001 0.000 2.362 68 D HA 0.198 4.834 4.640 -0.006 0.000 0.242 68 D C 0.101 176.442 176.300 0.067 0.000 1.132 68 D CA -0.200 53.789 54.000 -0.019 0.000 0.907 68 D CB 1.718 42.496 40.800 -0.037 0.000 1.195 68 D HN 0.152 nan 8.370 nan 0.000 0.429 72 H N -0.134 118.997 119.070 0.101 0.000 3.641 72 H HA -0.215 4.337 4.556 -0.006 0.000 0.193 72 H C 1.244 176.558 175.328 -0.023 0.000 1.013 72 H CA 1.243 57.346 56.048 0.091 0.000 1.212 72 H CB -1.824 28.057 29.762 0.198 0.000 1.089 72 H HN 0.548 nan 8.280 nan 0.000 0.339 73 A N 0.995 123.695 122.820 -0.199 0.000 1.898 73 A HA -0.192 4.125 4.320 -0.006 0.000 0.216 73 A C 2.425 179.816 177.584 -0.323 0.000 1.181 73 A CA 1.849 53.416 52.037 -0.783 0.000 0.620 73 A CB -0.398 18.047 19.000 -0.925 0.000 0.819 73 A HN 0.553 nan 8.150 nan 0.000 0.442 74 Q N -0.971 118.712 119.800 -0.194 0.000 2.050 74 Q HA -0.151 4.186 4.340 -0.006 0.000 0.202 74 Q C 2.389 178.329 176.000 -0.100 0.000 0.980 74 Q CA 2.131 57.811 55.803 -0.206 0.000 0.840 74 Q CB -0.397 28.129 28.738 -0.353 0.000 0.898 74 Q HN 0.827 nan 8.270 nan 0.000 0.424 75 E N 0.366 120.519 120.200 -0.079 0.000 2.106 75 E HA -0.102 4.245 4.350 -0.006 0.000 0.192 75 E C 2.037 178.626 176.600 -0.018 0.000 0.984 75 E CA 1.427 57.792 56.400 -0.058 0.000 0.806 75 E CB -0.794 28.912 29.700 0.010 0.000 0.750 75 E HN 0.202 nan 8.360 nan 0.000 0.458 76 V N 0.561 120.502 119.914 0.046 0.000 2.379 76 V HA -0.187 3.930 4.120 -0.006 0.000 0.245 76 V C 2.655 178.809 176.094 0.100 0.000 1.044 76 V CA 1.571 63.948 62.300 0.129 0.000 1.036 76 V CB 0.030 32.051 31.823 0.330 0.000 0.664 76 V HN 0.482 nan 8.190 nan 0.000 0.453 77 V N -0.106 119.838 119.914 0.050 0.000 2.427 77 V HA -0.248 3.869 4.120 -0.006 0.000 0.248 77 V C 2.412 178.609 176.094 0.170 0.000 1.051 77 V CA 2.088 64.480 62.300 0.154 0.000 1.048 77 V CB -0.621 31.343 31.823 0.234 0.000 0.666 77 V HN 0.526 nan 8.190 nan 0.000 0.456 78 K N -0.295 120.057 120.400 -0.080 0.000 2.057 78 K HA -0.217 4.099 4.320 -0.006 0.000 0.207 78 K C 2.269 178.759 176.600 -0.184 0.000 1.049 78 K CA 1.562 57.545 56.287 -0.507 0.000 0.931 78 K CB -0.069 31.904 32.500 -0.879 0.000 0.714 78 K HN 0.536 nan 8.250 nan 0.000 0.440 79 Q N 0.398 120.159 119.800 -0.064 0.000 2.050 79 Q HA -0.150 4.186 4.340 -0.006 0.000 0.202 79 Q C 2.243 178.323 176.000 0.132 0.000 0.980 79 Q CA 1.501 57.326 55.803 0.036 0.000 0.840 79 Q CB -0.098 28.678 28.738 0.064 0.000 0.898 79 Q HN 0.327 nan 8.270 nan 0.000 0.424 80 L N 0.740 122.043 121.223 0.134 0.000 2.083 80 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 80 L C 2.122 179.146 176.870 0.257 0.000 1.083 80 L CA 0.820 55.765 54.840 0.174 0.000 0.752 80 L CB -0.455 41.600 42.059 -0.007 0.000 0.899 80 L HN 0.281 nan 8.230 nan 0.000 0.433 81 N N 0.022 118.833 118.700 0.184 0.000 2.348 81 N HA -0.198 4.538 4.740 -0.006 0.000 0.185 81 N C 1.667 177.236 175.510 0.099 0.000 1.019 81 N CA 0.897 54.053 53.050 0.176 0.000 0.880 81 N CB 0.073 38.685 38.487 0.209 0.000 0.965 81 N HN 0.244 nan 8.380 nan 0.000 0.437 82 E N -0.852 119.383 120.200 0.059 0.000 2.150 82 E HA -0.129 4.218 4.350 -0.006 0.000 0.193 82 E C 0.877 177.306 176.600 -0.285 0.000 0.985 82 E CA 1.233 57.566 56.400 -0.112 0.000 0.814 82 E CB -0.244 29.368 29.700 -0.146 0.000 0.752 82 E HN 0.687 nan 8.360 nan 0.000 0.466 83 H N -2.571 116.507 119.070 0.014 0.000 3.046 83 H HA 0.233 4.785 4.556 -0.006 0.000 0.262 83 H C -0.410 174.735 175.328 -0.304 0.000 1.044 83 H CA -0.028 55.935 56.048 -0.143 0.000 1.209 83 H CB 0.493 30.125 29.762 -0.216 0.000 1.507 83 H HN -0.011 nan 8.280 nan 0.000 0.507 84 Y N 0.754 121.134 120.300 0.134 0.000 2.499 84 Y HA 0.277 4.823 4.550 -0.006 0.000 0.347 84 Y C -0.352 175.622 175.900 0.124 0.000 0.987 84 Y CA -1.473 56.696 58.100 0.114 0.000 1.044 84 Y CB 1.359 39.836 38.460 0.029 0.000 1.245 84 Y HN -0.004 nan 8.280 nan 0.000 0.461 85 D N 3.197 123.781 120.400 0.307 0.000 2.348 85 D HA 0.199 4.835 4.640 -0.006 0.000 0.253 85 D C -0.365 176.121 176.300 0.311 0.000 1.161 85 D CA 0.297 54.471 54.000 0.289 0.000 0.876 85 D CB 1.025 42.013 40.800 0.312 0.000 1.160 85 D HN 0.230 nan 8.370 nan 0.000 0.459 86 I N 2.921 123.632 120.570 0.235 0.000 2.336 86 I HA 0.242 4.408 4.170 -0.006 0.000 0.292 86 I C -0.206 175.971 176.117 0.100 0.000 0.991 86 I CA -0.633 60.791 61.300 0.206 0.000 1.227 86 I CB 0.236 38.339 38.000 0.170 0.000 1.366 86 I HN 0.205 nan 8.210 nan 0.000 0.466 87 Y N 5.279 125.665 120.300 0.145 0.000 2.468 87 Y HA 0.567 5.114 4.550 -0.005 0.000 0.342 87 Y C 0.148 176.089 175.900 0.068 0.000 1.021 87 Y CA -0.903 57.273 58.100 0.126 0.000 1.079 87 Y CB 2.025 40.504 38.460 0.031 0.000 1.226 87 Y HN 0.245 nan 8.280 nan 0.000 0.460 88 I N 2.349 123.049 120.570 0.216 0.000 2.433 88 I HA 0.679 4.845 4.170 -0.006 0.000 0.292 88 I C -0.327 175.750 176.117 -0.068 0.000 1.001 88 I CA -1.021 60.263 61.300 -0.026 0.000 1.119 88 I CB 1.100 38.954 38.000 -0.244 0.000 1.289 88 I HN 0.681 nan 8.210 nan 0.000 0.438 89 A N 4.041 126.773 122.820 -0.146 0.000 2.414 89 A HA 0.873 5.190 4.320 -0.006 0.000 0.306 89 A C -0.431 177.005 177.584 -0.246 0.000 1.054 89 A CA -0.560 51.373 52.037 -0.173 0.000 0.724 89 A CB 2.065 21.010 19.000 -0.091 0.000 1.267 89 A HN 0.703 nan 8.150 nan 0.000 0.418 90 T N 0.012 114.388 114.554 -0.296 0.000 2.840 90 T HA 0.619 4.966 4.350 -0.006 0.000 0.317 90 T C -0.452 174.176 174.700 -0.119 0.000 1.401 90 T CA 0.277 62.221 62.100 -0.261 0.000 1.028 90 T CB 1.186 69.818 68.868 -0.392 0.000 1.317 90 T HN 1.981 nan 8.240 nan 0.000 0.495 91 A N 1.904 124.699 122.820 -0.043 0.000 2.445 91 A HA 0.750 5.067 4.320 -0.006 0.000 0.242 91 A C 0.745 178.438 177.584 0.182 0.000 1.075 91 A CA 0.270 52.338 52.037 0.051 0.000 0.777 91 A CB -0.220 18.789 19.000 0.016 0.000 1.013 91 A HN 1.289 nan 8.150 nan 0.000 0.493 95 V N 1.032 120.967 119.914 0.035 0.000 5.998 95 V HA -0.175 3.942 4.120 -0.006 0.000 0.253 95 V C -1.096 175.027 176.094 0.048 0.000 0.630 95 V CA 0.519 62.853 62.300 0.057 0.000 0.750 95 V CB -1.436 30.465 31.823 0.130 0.000 0.744 95 V HN 0.764 nan 8.190 nan 0.000 0.481 96 P HA -0.190 nan 4.420 nan 0.000 0.216 96 P C 1.768 179.098 177.300 0.051 0.000 1.154 96 P CA 2.324 65.434 63.100 0.017 0.000 0.865 96 P CB -0.090 31.598 31.700 -0.021 0.000 0.789 97 T N -3.302 111.293 114.554 0.067 0.000 3.051 97 T HA -0.076 4.271 4.350 -0.006 0.000 0.269 97 T C 1.609 176.405 174.700 0.160 0.000 1.127 97 T CA 1.227 63.384 62.100 0.094 0.000 1.107 97 T CB -0.951 67.966 68.868 0.081 0.000 0.898 97 T HN 0.219 nan 8.240 nan 0.000 0.517 98 S N -0.308 115.492 115.700 0.168 0.000 2.556 98 S HA 0.227 4.693 4.470 -0.006 0.000 0.216 98 S C 1.346 176.028 174.600 0.136 0.000 0.970 98 S CA -0.693 57.617 58.200 0.184 0.000 0.912 98 S CB -0.829 62.430 63.200 0.098 0.000 0.790 98 S HN 0.320 nan 8.310 nan 0.000 0.504 99 F N 3.220 123.155 119.950 -0.026 0.000 2.045 99 F HA -0.271 4.252 4.527 -0.006 0.000 0.297 99 F C 2.400 178.190 175.800 -0.017 0.000 1.114 99 F CA 2.428 60.357 58.000 -0.118 0.000 1.207 99 F CB -0.866 38.009 39.000 -0.209 0.000 0.964 99 F HN 0.465 nan 8.300 nan 0.000 0.486 100 H N -0.412 118.737 119.070 0.131 0.000 2.357 100 H HA -0.119 4.433 4.556 -0.007 0.000 0.301 100 H C 1.970 177.406 175.328 0.181 0.000 1.082 100 H CA 2.151 58.275 56.048 0.128 0.000 1.342 100 H CB -0.458 29.399 29.762 0.159 0.000 1.389 100 H HN 0.233 nan 8.280 nan 0.000 0.511 101 D N 0.365 120.899 120.400 0.222 0.000 2.144 101 D HA -0.125 4.511 4.640 -0.006 0.000 0.199 101 D C 1.966 178.375 176.300 0.182 0.000 0.984 101 D CA 1.107 55.236 54.000 0.215 0.000 0.834 101 D CB -0.090 40.897 40.800 0.312 0.000 0.955 101 D HN 0.444 nan 8.370 nan 0.000 0.465 102 K N -0.292 120.192 120.400 0.140 0.000 2.026 102 K HA -0.175 4.141 4.320 -0.006 0.000 0.208 102 K C 2.192 178.882 176.600 0.150 0.000 1.048 102 K CA 0.808 57.162 56.287 0.111 0.000 0.929 102 K CB -0.291 32.222 32.500 0.021 0.000 0.713 102 K HN 0.142 nan 8.250 nan 0.000 0.439 103 Y N 2.556 122.872 120.300 0.028 0.000 2.181 103 Y HA -0.269 4.278 4.550 -0.006 0.000 0.288 103 Y C 2.216 178.113 175.900 -0.004 0.000 1.146 103 Y CA 1.645 59.764 58.100 0.033 0.000 1.164 103 Y CB -0.274 38.162 38.460 -0.039 0.000 0.982 103 Y HN -0.054 nan 8.280 nan 0.000 0.515 104 E N -0.952 119.160 120.200 -0.147 0.000 2.150 104 E HA -0.251 4.095 4.350 -0.006 0.000 0.193 104 E C 1.648 178.214 176.600 -0.057 0.000 0.985 104 E CA 0.933 57.224 56.400 -0.182 0.000 0.814 104 E CB -1.087 28.531 29.700 -0.136 0.000 0.752 104 E HN 0.822 nan 8.360 nan 0.000 0.466 105 W N 0.909 122.150 121.300 -0.098 0.000 2.358 105 W HA -0.130 4.528 4.660 -0.004 0.000 0.303 105 W C 1.902 178.410 176.519 -0.018 0.000 1.208 105 W CA 1.543 58.893 57.345 0.007 0.000 1.274 105 W CB -0.268 29.248 29.460 0.094 0.000 1.138 105 W HN 0.184 nan 8.180 nan 0.000 0.515 106 L N -0.006 121.281 121.223 0.106 0.000 2.046 106 L HA -0.250 4.086 4.340 -0.006 0.000 0.208 106 L C 2.497 179.254 176.870 -0.189 0.000 1.077 106 L CA 1.224 55.966 54.840 -0.163 0.000 0.747 106 L CB -1.044 40.558 42.059 -0.761 0.000 0.896 106 L HN 0.045 nan 8.230 nan 0.000 0.432 107 L N -0.320 120.763 121.223 -0.233 0.000 2.042 107 L HA -0.242 4.094 4.340 -0.006 0.000 0.210 107 L C 2.625 179.329 176.870 -0.276 0.000 1.076 107 L CA 1.566 56.279 54.840 -0.213 0.000 0.749 107 L CB -0.513 41.368 42.059 -0.296 0.000 0.893 107 L HN 0.359 nan 8.230 nan 0.000 0.432 108 E N -0.313 119.652 120.200 -0.391 0.000 2.047 108 E HA -0.224 4.122 4.350 -0.006 0.000 0.191 108 E C 1.946 178.093 176.600 -0.755 0.000 0.987 108 E CA 1.457 57.495 56.400 -0.604 0.000 0.799 108 E CB -0.078 29.119 29.700 -0.837 0.000 0.752 108 E HN 0.454 nan 8.360 nan 0.000 0.449 109 Y N -1.583 118.392 120.300 -0.542 0.000 2.509 109 Y HA 0.195 4.742 4.550 -0.005 0.000 0.270 109 Y C 0.290 175.638 175.900 -0.921 0.000 1.103 109 Y CA 0.165 57.822 58.100 -0.738 0.000 1.278 109 Y CB 0.612 38.425 38.460 -1.078 0.000 1.087 109 Y HN -0.011 nan 8.280 nan 0.000 0.542 110 F N 0.844 120.551 119.950 -0.405 0.000 2.597 110 F HA 0.371 4.895 4.527 -0.005 0.000 0.336 110 F C -1.842 173.562 175.800 -0.660 0.000 1.432 110 F CA -2.448 55.171 58.000 -0.636 0.000 1.120 110 F CB 0.625 39.281 39.000 -0.574 0.000 1.253 110 F HN -0.122 nan 8.300 nan 0.000 0.546 111 P HA -0.157 nan 4.420 nan 0.000 0.226 111 P C 1.385 178.593 177.300 -0.153 0.000 1.153 111 P CA 1.133 64.112 63.100 -0.201 0.000 0.777 111 P CB -0.265 31.357 31.700 -0.130 0.000 0.794 112 F N -1.392 118.539 119.950 -0.031 0.000 2.780 112 F HA 0.249 4.772 4.527 -0.007 0.000 0.299 112 F C 0.799 176.584 175.800 -0.025 0.000 1.146 112 F CA -0.585 57.394 58.000 -0.037 0.000 1.428 112 F CB -1.294 37.682 39.000 -0.041 0.000 1.115 112 F HN -0.301 nan 8.300 nan 0.000 0.583 113 L N 1.330 122.335 121.223 -0.365 0.000 2.357 113 L HA 0.225 4.562 4.340 -0.006 0.000 0.273 113 L C 0.075 176.780 176.870 -0.275 0.000 1.080 113 L CA -0.919 53.795 54.840 -0.210 0.000 0.803 113 L CB 0.455 42.439 42.059 -0.125 0.000 1.174 113 L HN -0.063 nan 8.230 nan 0.000 0.443 114 D N 3.234 123.386 120.400 -0.414 0.000 2.401 114 D HA 0.048 4.684 4.640 -0.006 0.000 0.254 114 D C -1.726 174.139 176.300 -0.724 0.000 1.192 114 D CA -1.603 52.069 54.000 -0.547 0.000 0.885 114 D CB 1.477 41.797 40.800 -0.800 0.000 1.147 114 D HN 0.186 nan 8.370 nan 0.000 0.478 115 P HA -0.111 nan 4.420 nan 0.000 0.222 115 P C 1.050 177.950 177.300 -0.667 0.000 1.147 115 P CA 0.755 63.280 63.100 -0.958 0.000 0.790 115 P CB 0.253 31.759 31.700 -0.324 0.000 0.780 116 Q N -1.278 118.318 119.800 -0.339 0.000 2.437 116 Q HA -0.126 4.210 4.340 -0.006 0.000 0.210 116 Q C 1.213 177.269 176.000 0.093 0.000 0.972 116 Q CA 1.027 56.788 55.803 -0.069 0.000 0.903 116 Q CB -0.729 28.021 28.738 0.020 0.000 0.967 116 Q HN 0.630 nan 8.270 nan 0.000 0.486 117 H N -1.089 117.787 119.070 -0.324 0.000 2.524 117 H HA 0.089 4.641 4.556 -0.005 0.000 0.280 117 H C -0.512 174.928 175.328 0.186 0.000 1.018 117 H CA -0.555 55.347 56.048 -0.244 0.000 1.165 117 H CB 0.276 29.606 29.762 -0.720 0.000 1.411 117 H HN -0.010 nan 8.280 nan 0.000 0.569 118 F N 1.759 121.813 119.950 0.173 0.000 2.391 118 F HA 0.275 4.798 4.527 -0.007 0.000 0.359 118 F C 0.210 176.057 175.800 0.079 0.000 1.122 118 F CA -1.241 56.805 58.000 0.076 0.000 1.120 118 F CB 0.758 39.839 39.000 0.135 0.000 1.142 118 F HN -0.249 nan 8.300 nan 0.000 0.483 119 V N 4.559 124.554 119.914 0.134 0.000 2.604 119 V HA 0.446 4.562 4.120 -0.006 0.000 0.305 119 V C -0.696 175.314 176.094 -0.139 0.000 1.043 119 V CA -0.899 61.471 62.300 0.117 0.000 0.888 119 V CB 1.881 33.776 31.823 0.121 0.000 0.995 119 V HN 0.368 nan 8.190 nan 0.000 0.429 120 F N 4.078 124.092 119.950 0.107 0.000 2.411 120 F HA 0.728 5.251 4.527 -0.007 0.000 0.352 120 F C 0.383 176.249 175.800 0.110 0.000 1.123 120 F CA -0.534 57.531 58.000 0.108 0.000 1.044 120 F CB 1.458 40.586 39.000 0.212 0.000 1.135 120 F HN 0.726 nan 8.300 nan 0.000 0.461 121 C N 0.163 119.575 119.300 0.188 0.000 3.311 121 C HA 0.867 5.324 4.460 -0.006 0.000 0.325 121 C C 0.806 175.846 174.990 0.083 0.000 1.352 121 C CA -0.292 58.802 59.018 0.126 0.000 1.308 121 C CB 1.325 29.116 27.740 0.086 0.000 1.619 121 C HN 0.895 nan 8.230 nan 0.000 0.469 122 G N 0.463 109.302 108.800 0.064 0.000 2.655 122 G HA2 0.256 4.212 3.960 -0.006 0.000 0.217 122 G HA3 0.256 4.212 3.960 -0.006 0.000 0.217 122 G C 0.343 175.260 174.900 0.029 0.000 1.279 122 G CA -0.283 44.842 45.100 0.041 0.000 0.870 122 G HN 0.891 nan 8.290 nan 0.000 0.560 123 R N 0.919 121.439 120.500 0.033 0.000 2.265 123 R HA 0.293 4.629 4.340 -0.006 0.000 0.314 123 R C 0.490 176.817 176.300 0.046 0.000 1.053 123 R CA -0.171 55.950 56.100 0.034 0.000 0.931 123 R CB 1.229 31.549 30.300 0.034 0.000 1.024 123 R HN 0.237 nan 8.270 nan 0.000 0.457 124 K N 1.892 122.322 120.400 0.051 0.000 2.487 124 K HA -0.055 4.261 4.320 -0.006 0.000 0.192 124 K C 1.008 177.713 176.600 0.176 0.000 1.027 124 K CA 0.203 56.536 56.287 0.078 0.000 1.054 124 K CB 0.184 32.693 32.500 0.015 0.000 0.824 124 K HN 0.535 nan 8.250 nan 0.000 0.510 125 N N 1.266 120.045 118.700 0.132 0.000 2.520 125 N HA -0.172 4.565 4.740 -0.006 0.000 0.185 125 N C 1.388 176.933 175.510 0.059 0.000 1.068 125 N CA 0.791 53.905 53.050 0.107 0.000 0.911 125 N CB -0.164 38.356 38.487 0.055 0.000 0.961 125 N HN 0.113 nan 8.380 nan 0.000 0.446 126 I N 0.575 121.182 120.570 0.062 0.000 3.111 126 I HA 0.160 4.327 4.170 -0.006 0.000 0.272 126 I C 0.248 176.386 176.117 0.035 0.000 1.268 126 I CA -0.282 61.039 61.300 0.036 0.000 1.467 126 I CB -0.146 37.876 38.000 0.036 0.000 1.087 126 I HN 0.039 nan 8.210 nan 0.000 0.467 127 I N 1.544 122.165 120.570 0.085 0.000 2.352 127 I HA 0.054 4.221 4.170 -0.006 0.000 0.290 127 I C -0.423 175.737 176.117 0.072 0.000 1.036 127 I CA -0.604 60.746 61.300 0.083 0.000 1.336 127 I CB 0.843 38.931 38.000 0.147 0.000 1.407 127 I HN -0.076 nan 8.210 nan 0.000 0.497 128 L N 8.333 129.537 121.223 -0.031 0.000 2.312 128 L HA 0.655 4.991 4.340 -0.006 0.000 0.287 128 L C -0.037 176.809 176.870 -0.041 0.000 1.091 128 L CA 0.322 55.127 54.840 -0.059 0.000 0.846 128 L CB -0.314 41.695 42.059 -0.082 0.000 1.219 128 L HN 0.728 nan 8.230 nan 0.000 0.439 129 A N 3.535 126.390 122.820 0.058 0.000 2.610 129 A HA 0.443 4.760 4.320 -0.006 0.000 0.291 129 A C 0.154 177.847 177.584 0.183 0.000 1.086 129 A CA -0.511 51.620 52.037 0.157 0.000 0.677 129 A CB 0.766 19.917 19.000 0.252 0.000 1.278 129 A HN 0.566 nan 8.150 nan 0.000 0.414 130 D N -0.700 119.808 120.400 0.181 0.000 2.194 130 D HA 0.080 4.717 4.640 -0.006 0.000 0.204 130 D C -0.564 175.611 176.300 -0.210 0.000 0.964 130 D CA 1.974 55.950 54.000 -0.039 0.000 0.846 130 D CB 0.148 40.951 40.800 0.004 0.000 0.962 130 D HN 0.496 nan 8.370 nan 0.000 0.490 131 Y N -0.461 120.082 120.300 0.405 0.000 2.512 131 Y HA 0.462 5.009 4.550 -0.006 0.000 0.348 131 Y C -0.602 175.368 175.900 0.118 0.000 0.990 131 Y CA -1.201 57.117 58.100 0.363 0.000 1.033 131 Y CB 2.061 40.740 38.460 0.365 0.000 1.259 131 Y HN -0.282 nan 8.280 nan 0.000 0.461 132 L N 3.844 125.013 121.223 -0.090 0.000 2.409 132 L HA 0.666 5.002 4.340 -0.006 0.000 0.272 132 L C -1.634 175.089 176.870 -0.244 0.000 0.980 132 L CA -0.541 53.982 54.840 -0.528 0.000 0.826 132 L CB 1.185 42.352 42.059 -1.486 0.000 1.268 132 L HN 0.576 nan 8.230 nan 0.000 0.407 133 I N 5.093 125.579 120.570 -0.140 0.000 2.307 133 I HA 0.444 4.611 4.170 -0.006 0.000 0.289 133 I C -0.678 175.355 176.117 -0.140 0.000 1.021 133 I CA -0.114 61.128 61.300 -0.097 0.000 1.224 133 I CB 1.045 39.023 38.000 -0.036 0.000 1.376 133 I HN 0.564 nan 8.210 nan 0.000 0.470 134 D N 5.157 125.477 120.400 -0.133 0.000 2.753 134 D HA 0.070 4.707 4.640 -0.006 0.000 0.224 134 D C -0.076 176.198 176.300 -0.044 0.000 1.213 134 D CA -0.322 53.606 54.000 -0.120 0.000 0.833 134 D CB 2.445 43.140 40.800 -0.175 0.000 1.607 134 D HN 0.621 nan 8.370 nan 0.000 0.463 135 D N 1.096 121.505 120.400 0.016 0.000 2.347 135 D HA -0.108 4.529 4.640 -0.006 0.000 0.213 135 D C 0.225 176.600 176.300 0.125 0.000 0.985 135 D CA -0.005 54.044 54.000 0.080 0.000 0.879 135 D CB 0.276 41.170 40.800 0.157 0.000 0.919 135 D HN 0.082 nan 8.370 nan 0.000 0.526 136 N N 1.391 120.137 118.700 0.076 0.000 2.439 136 N HA 0.141 4.877 4.740 -0.006 0.000 0.249 136 N C -1.913 173.602 175.510 0.008 0.000 1.003 136 N CA -2.111 50.997 53.050 0.097 0.000 0.942 136 N CB 1.924 40.421 38.487 0.017 0.000 1.115 136 N HN -0.251 nan 8.380 nan 0.000 0.505 137 P HA -0.133 nan 4.420 nan 0.000 0.218 137 P C 0.866 178.192 177.300 0.045 0.000 1.146 137 P CA 1.122 64.262 63.100 0.068 0.000 0.813 137 P CB 0.361 32.200 31.700 0.232 0.000 0.778 138 K N -0.809 119.619 120.400 0.046 0.000 2.217 138 K HA -0.048 4.268 4.320 -0.006 0.000 0.202 138 K C 2.188 178.797 176.600 0.014 0.000 1.051 138 K CA 0.963 57.277 56.287 0.045 0.000 0.952 138 K CB -0.945 31.575 32.500 0.032 0.000 0.736 138 K HN 0.378 nan 8.250 nan 0.000 0.453 139 Q N 0.074 119.856 119.800 -0.030 0.000 2.163 139 Q HA 0.191 4.528 4.340 -0.006 0.000 0.198 139 Q C 2.340 178.290 176.000 -0.082 0.000 0.954 139 Q CA 0.885 56.663 55.803 -0.042 0.000 0.851 139 Q CB -0.248 28.447 28.738 -0.072 0.000 0.928 139 Q HN 0.388 nan 8.270 nan 0.000 0.459 140 L N 1.464 122.541 121.223 -0.243 0.000 2.083 140 L HA -0.206 4.130 4.340 -0.006 0.000 0.209 140 L C 2.423 179.126 176.870 -0.277 0.000 1.083 140 L CA 1.611 56.158 54.840 -0.488 0.000 0.752 140 L CB -0.562 40.747 42.059 -1.249 0.000 0.899 140 L HN 0.341 nan 8.230 nan 0.000 0.433 141 E N 1.170 121.352 120.200 -0.030 0.000 2.347 141 E HA -0.180 4.166 4.350 -0.006 0.000 0.196 141 E C 1.917 178.612 176.600 0.158 0.000 1.008 141 E CA 1.254 57.803 56.400 0.248 0.000 0.852 141 E CB -0.180 29.704 29.700 0.307 0.000 0.783 141 E HN 0.780 nan 8.360 nan 0.000 0.505 142 I N -2.840 117.796 120.570 0.111 0.000 4.035 142 I HA 0.290 4.457 4.170 -0.006 0.000 0.321 142 I C 0.465 176.650 176.117 0.112 0.000 1.289 142 I CA -0.820 60.538 61.300 0.095 0.000 1.236 142 I CB 0.061 38.104 38.000 0.072 0.000 1.076 142 I HN -0.147 nan 8.210 nan 0.000 0.418 143 F N 3.736 123.672 119.950 -0.022 0.000 2.572 143 F HA 0.143 4.667 4.527 -0.006 0.000 0.370 143 F C 1.217 177.009 175.800 -0.013 0.000 1.103 143 F CA 0.206 58.189 58.000 -0.028 0.000 1.286 143 F CB 0.596 39.564 39.000 -0.052 0.000 1.105 143 F HN 0.068 nan 8.300 nan 0.000 0.583 144 E N 3.241 122.942 120.200 -0.832 0.000 2.474 144 E HA 0.162 4.509 4.350 -0.006 0.000 0.195 144 E C 0.985 177.177 176.600 -0.680 0.000 1.039 144 E CA 0.088 56.147 56.400 -0.568 0.000 0.881 144 E CB 0.352 29.841 29.700 -0.352 0.000 0.970 144 E HN 0.823 nan 8.360 nan 0.000 0.486 145 G N 1.339 109.359 108.800 -1.299 0.000 2.641 145 G HA2 0.210 4.167 3.960 -0.006 0.000 0.239 145 G HA3 0.210 4.167 3.960 -0.006 0.000 0.239 145 G C -0.480 174.359 174.900 -0.101 0.000 1.402 145 G CA -0.555 44.189 45.100 -0.594 0.000 1.046 145 G HN -0.102 nan 8.290 nan 0.000 0.565 146 K N 0.368 120.821 120.400 0.087 0.000 2.312 146 K HA 0.399 4.716 4.320 -0.006 0.000 0.287 146 K C -0.264 176.543 176.600 0.345 0.000 1.062 146 K CA 0.011 56.397 56.287 0.165 0.000 0.934 146 K CB 0.439 32.962 32.500 0.038 0.000 1.027 146 K HN 0.176 nan 8.250 nan 0.000 0.478 147 S N 5.480 121.340 115.700 0.267 0.000 2.475 147 S HA 0.467 4.933 4.470 -0.006 0.000 0.281 147 S C -0.061 174.545 174.600 0.009 0.000 1.198 147 S CA -0.778 57.486 58.200 0.108 0.000 1.063 147 S CB 0.250 63.453 63.200 0.004 0.000 0.972 147 S HN 0.451 nan 8.310 nan 0.000 0.486 151 T N 4.806 119.063 114.554 -0.495 0.000 2.908 151 T HA 0.562 4.909 4.350 -0.006 0.000 0.301 151 T C 0.059 174.641 174.700 -0.196 0.000 1.019 151 T CA 0.850 62.752 62.100 -0.331 0.000 1.152 151 T CB 0.542 69.200 68.868 -0.351 0.000 0.966 151 T HN 0.816 nan 8.240 nan 0.000 0.540 152 A N 2.105 124.801 122.820 -0.207 0.000 2.556 152 A HA 0.675 4.991 4.320 -0.006 0.000 0.294 152 A C 1.272 178.707 177.584 -0.249 0.000 1.091 152 A CA -0.261 51.671 52.037 -0.175 0.000 0.704 152 A CB 1.020 19.901 19.000 -0.198 0.000 1.300 152 A HN 0.778 nan 8.150 nan 0.000 0.406 153 S N 0.552 116.181 115.700 -0.119 0.000 2.374 153 S HA -0.317 4.149 4.470 -0.006 0.000 0.227 153 S C 1.560 176.109 174.600 -0.086 0.000 1.037 153 S CA 2.365 60.514 58.200 -0.086 0.000 1.024 153 S CB -1.088 62.110 63.200 -0.003 0.000 0.861 153 S HN 1.337 nan 8.310 nan 0.000 0.456 154 H N 2.912 121.980 119.070 -0.003 0.000 2.491 154 H HA 0.105 4.657 4.556 -0.006 0.000 0.290 154 H C 1.432 176.764 175.328 0.008 0.000 1.050 154 H CA 1.326 57.383 56.048 0.014 0.000 1.309 154 H CB -0.658 29.119 29.762 0.025 0.000 1.392 154 H HN 0.700 nan 8.280 nan 0.000 0.554 155 N N 0.821 119.265 118.700 -0.427 0.000 2.203 155 N HA -0.050 4.686 4.740 -0.006 0.000 0.207 155 N C 1.356 176.740 175.510 -0.210 0.000 1.130 155 N CA 0.467 53.378 53.050 -0.231 0.000 0.861 155 N CB -0.227 38.096 38.487 -0.273 0.000 1.005 155 N HN 0.393 nan 8.380 nan 0.000 0.507 156 V N -2.495 117.238 119.914 -0.301 0.000 2.867 156 V HA -0.086 4.030 4.120 -0.006 0.000 0.260 156 V C 0.821 176.624 176.094 -0.485 0.000 1.099 156 V CA 1.074 63.125 62.300 -0.414 0.000 1.122 156 V CB -1.265 30.245 31.823 -0.522 0.000 0.708 156 V HN 0.127 nan 8.190 nan 0.000 0.490 157 Y N 0.309 120.525 120.300 -0.141 0.000 2.457 157 Y HA 0.493 5.040 4.550 -0.006 0.000 0.263 157 Y C 1.208 176.796 175.900 -0.519 0.000 1.164 157 Y CA -0.786 57.159 58.100 -0.258 0.000 1.274 157 Y CB -0.096 38.280 38.460 -0.140 0.000 1.097 157 Y HN 0.317 nan 8.280 nan 0.000 0.523 158 E N 0.495 120.552 120.200 -0.238 0.000 2.344 158 E HA 0.053 4.399 4.350 -0.006 0.000 0.270 158 E C -0.203 176.225 176.600 -0.287 0.000 1.021 158 E CA 0.483 56.759 56.400 -0.208 0.000 0.887 158 E CB 0.354 30.058 29.700 0.006 0.000 0.997 158 E HN 0.486 nan 8.360 nan 0.000 0.429 159 H N 2.817 121.880 119.070 -0.012 0.000 2.986 159 H HA 0.288 4.840 4.556 -0.006 0.000 0.267 159 H C 1.145 176.386 175.328 -0.146 0.000 1.072 159 H CA -0.275 55.742 56.048 -0.052 0.000 1.202 159 H CB 0.716 30.455 29.762 -0.037 0.000 1.535 159 H HN 0.369 nan 8.280 nan 0.000 0.522 160 R N 0.192 120.558 120.500 -0.223 0.000 2.148 160 R HA 0.006 4.342 4.340 -0.006 0.000 0.227 160 R C -0.486 175.444 176.300 -0.616 0.000 1.103 160 R CA 0.867 56.639 56.100 -0.547 0.000 0.983 160 R CB 0.188 29.897 30.300 -0.985 0.000 0.874 160 R HN 0.059 nan 8.270 nan 0.000 0.451 161 F N 0.282 120.248 119.950 0.027 0.000 2.507 161 F HA 0.226 4.749 4.527 -0.006 0.000 0.327 161 F C 0.325 176.112 175.800 -0.022 0.000 1.068 161 F CA -1.912 56.090 58.000 0.003 0.000 0.965 161 F CB 0.932 39.929 39.000 -0.006 0.000 1.192 161 F HN -0.224 nan 8.300 nan 0.000 0.476 162 E N 2.103 122.390 120.200 0.145 0.000 2.558 162 E HA 0.000 4.346 4.350 -0.006 0.000 0.255 162 E C -0.442 176.138 176.600 -0.033 0.000 0.968 162 E CA 0.240 56.647 56.400 0.013 0.000 0.939 162 E CB 0.462 30.118 29.700 -0.074 0.000 0.921 162 E HN 0.557 nan 8.360 nan 0.000 0.477 163 R N 3.493 123.954 120.500 -0.065 0.000 2.514 163 R HA 0.513 4.849 4.340 -0.006 0.000 0.301 163 R C -1.360 174.838 176.300 -0.170 0.000 0.962 163 R CA -0.857 55.184 56.100 -0.099 0.000 0.882 163 R CB 1.196 31.457 30.300 -0.065 0.000 1.143 163 R HN 0.415 nan 8.270 nan 0.000 0.452 164 V N 0.658 120.428 119.914 -0.241 0.000 2.531 164 V HA 0.533 4.649 4.120 -0.006 0.000 0.301 164 V C -0.633 175.182 176.094 -0.465 0.000 1.034 164 V CA -0.682 61.440 62.300 -0.298 0.000 0.865 164 V CB 1.957 33.603 31.823 -0.294 0.000 0.995 164 V HN 0.700 nan 8.190 nan 0.000 0.424 165 S N 3.895 119.359 115.700 -0.393 0.000 2.567 165 S HA 0.830 5.297 4.470 -0.006 0.000 0.262 165 S C 0.484 174.817 174.600 -0.443 0.000 1.237 165 S CA 0.223 58.146 58.200 -0.462 0.000 1.093 165 S CB 0.194 63.234 63.200 -0.267 0.000 1.095 165 S HN 2.065 nan 8.310 nan 0.000 0.489 166 G N 1.720 110.065 108.800 -0.758 0.000 2.619 166 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.686 166 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.686 166 G C -0.053 174.757 174.900 -0.150 0.000 1.256 166 G CA -0.809 44.103 45.100 -0.314 0.000 0.826 166 G HN 0.580 nan 8.290 nan 0.000 0.619 167 W N 0.226 121.719 121.300 0.322 0.000 2.374 167 W HA 0.010 4.667 4.660 -0.004 0.000 0.288 167 W C 2.848 179.480 176.519 0.189 0.000 1.218 167 W CA 1.334 58.870 57.345 0.318 0.000 1.245 167 W CB -0.119 29.545 29.460 0.339 0.000 1.126 167 W HN 0.627 nan 8.180 nan 0.000 0.545 168 R N -0.106 120.552 120.500 0.263 0.000 2.096 168 R HA -0.149 4.187 4.340 -0.006 0.000 0.235 168 R C 1.497 177.849 176.300 0.087 0.000 1.127 168 R CA 1.671 57.841 56.100 0.117 0.000 0.968 168 R CB -0.561 29.740 30.300 0.001 0.000 0.861 168 R HN 0.099 nan 8.270 nan 0.000 0.440 169 D N -0.027 120.392 120.400 0.032 0.000 2.144 169 D HA -0.099 4.538 4.640 -0.006 0.000 0.200 169 D C 1.867 178.186 176.300 0.033 0.000 0.978 169 D CA 0.797 54.790 54.000 -0.012 0.000 0.833 169 D CB 0.031 40.763 40.800 -0.114 0.000 0.961 169 D HN -0.067 nan 8.370 nan 0.000 0.470 170 V N 0.845 120.785 119.914 0.042 0.000 2.255 170 V HA -0.271 3.846 4.120 -0.006 0.000 0.247 170 V C 2.396 178.690 176.094 0.333 0.000 1.051 170 V CA 1.817 64.209 62.300 0.155 0.000 1.018 170 V CB -0.484 31.401 31.823 0.103 0.000 0.641 170 V HN 0.225 nan 8.190 nan 0.000 0.445 171 K N 0.144 120.725 120.400 0.302 0.000 2.057 171 K HA -0.230 4.087 4.320 -0.006 0.000 0.207 171 K C 2.023 178.736 176.600 0.187 0.000 1.049 171 K CA 1.896 58.342 56.287 0.265 0.000 0.931 171 K CB -0.220 32.403 32.500 0.204 0.000 0.714 171 K HN 0.459 nan 8.250 nan 0.000 0.440 172 N N 0.177 118.953 118.700 0.126 0.000 2.120 172 N HA -0.200 4.536 4.740 -0.006 0.000 0.188 172 N C 1.652 177.186 175.510 0.041 0.000 1.024 172 N CA 1.196 54.286 53.050 0.067 0.000 0.852 172 N CB -0.580 37.931 38.487 0.041 0.000 1.003 172 N HN 0.312 nan 8.380 nan 0.000 0.424 173 Y N 0.762 121.020 120.300 -0.070 0.000 2.097 173 Y HA -0.199 4.347 4.550 -0.006 0.000 0.282 173 Y C 1.956 177.690 175.900 -0.278 0.000 1.152 173 Y CA 1.611 59.582 58.100 -0.216 0.000 1.136 173 Y CB -0.595 37.647 38.460 -0.363 0.000 0.975 173 Y HN -0.108 nan 8.280 nan 0.000 0.498 174 F N 0.496 120.415 119.950 -0.052 0.000 2.186 174 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 174 F C 2.171 177.904 175.800 -0.112 0.000 1.090 174 F CA 1.463 59.376 58.000 -0.145 0.000 1.307 174 F CB -0.760 38.176 39.000 -0.107 0.000 1.019 174 F HN 0.093 nan 8.300 nan 0.000 0.489 175 N N -0.067 118.679 118.700 0.076 0.000 2.205 175 N HA -0.164 4.573 4.740 -0.006 0.000 0.186 175 N C 2.083 177.562 175.510 -0.052 0.000 1.015 175 N CA 1.568 54.628 53.050 0.018 0.000 0.862 175 N CB -0.644 37.859 38.487 0.026 0.000 0.986 175 N HN 0.322 nan 8.380 nan 0.000 0.429 176 S N 0.356 115.978 115.700 -0.130 0.000 2.461 176 S HA -0.023 4.443 4.470 -0.006 0.000 0.228 176 S C 1.767 176.262 174.600 -0.174 0.000 1.005 176 S CA 0.403 58.511 58.200 -0.153 0.000 0.942 176 S CB -0.439 62.650 63.200 -0.184 0.000 0.776 176 S HN 0.512 nan 8.310 nan 0.000 0.514 177 I N -1.719 118.710 120.570 -0.234 0.000 3.883 177 I HA 0.440 4.607 4.170 -0.006 0.000 0.326 177 I C 0.382 176.486 176.117 -0.023 0.000 1.283 177 I CA -0.466 60.742 61.300 -0.153 0.000 1.161 177 I CB -0.053 37.812 38.000 -0.225 0.000 1.012 177 I HN 0.078 nan 8.210 nan 0.000 0.421 178 E N 0.000 120.193 120.200 -0.012 0.000 2.725 178 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 178 E CA 0.000 56.406 56.400 0.011 0.000 0.976 178 E CB 0.000 29.704 29.700 0.006 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440