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 2axt_1_V DATA FIRST_RESID 27 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.567 177.584 -0.029 0.000 1.274 27 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 27 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 28 E N -0.900 119.279 120.200 -0.035 0.000 2.306 28 E HA 0.127 4.477 4.350 -0.000 0.000 0.201 28 E C 0.435 176.994 176.600 -0.068 0.000 0.874 28 E CA 0.235 56.609 56.400 -0.043 0.000 0.972 28 E CB 0.129 29.808 29.700 -0.035 0.000 0.957 28 E HN 0.464 nan 8.360 nan 0.000 0.492 29 L N 3.957 125.130 121.223 -0.084 0.000 2.511 29 L HA 0.075 4.415 4.340 -0.000 0.000 0.239 29 L C 0.035 176.832 176.870 -0.120 0.000 1.400 29 L CA 0.173 54.930 54.840 -0.138 0.000 1.226 29 L CB -0.962 40.990 42.059 -0.179 0.000 1.475 29 L HN -0.055 nan 8.230 nan 0.000 0.428 30 T N 0.016 114.513 114.554 -0.095 0.000 2.856 30 T HA 0.203 4.553 4.350 -0.000 0.000 0.306 30 T C -1.595 173.055 174.700 -0.083 0.000 1.062 30 T CA -1.332 60.724 62.100 -0.075 0.000 1.083 30 T CB 0.485 69.318 68.868 -0.058 0.000 0.984 30 T HN 0.239 nan 8.240 nan 0.000 0.542 31 P HA -0.017 nan 4.420 nan 0.000 0.234 31 P C 1.079 178.344 177.300 -0.058 0.000 1.162 31 P CA 0.625 63.690 63.100 -0.059 0.000 0.759 31 P CB 0.109 31.785 31.700 -0.040 0.000 0.813 32 E N -0.501 119.663 120.200 -0.061 0.000 2.166 32 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 32 E C 1.420 177.977 176.600 -0.072 0.000 0.967 32 E CA 0.553 56.919 56.400 -0.056 0.000 0.840 32 E CB 0.025 29.696 29.700 -0.048 0.000 0.795 32 E HN -0.018 nan 8.360 nan 0.000 0.470 33 V N 1.417 121.276 119.914 -0.091 0.000 3.305 33 V HA -0.103 4.017 4.120 -0.000 0.000 0.269 33 V C 1.699 177.709 176.094 -0.142 0.000 1.157 33 V CA 0.912 63.141 62.300 -0.118 0.000 1.157 33 V CB -0.167 31.571 31.823 -0.140 0.000 0.772 33 V HN 0.273 nan 8.190 nan 0.000 0.498 34 L N -0.457 120.692 121.223 -0.122 0.000 2.769 34 L HA 0.200 4.540 4.340 -0.000 0.000 0.240 34 L C 0.397 177.225 176.870 -0.070 0.000 1.163 34 L CA 0.141 54.912 54.840 -0.114 0.000 0.962 34 L CB 0.187 42.181 42.059 -0.108 0.000 1.258 34 L HN 0.188 nan 8.230 nan 0.000 0.513 35 T N 1.438 115.954 114.554 -0.065 0.000 2.753 35 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 35 T C -0.097 174.575 174.700 -0.045 0.000 0.981 35 T CA -0.425 61.648 62.100 -0.045 0.000 0.956 35 T CB 1.417 70.261 68.868 -0.039 0.000 0.936 35 T HN 0.008 nan 8.240 nan 0.000 0.463 36 V N 1.194 121.086 119.914 -0.036 0.000 2.823 36 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 36 V C -3.112 172.970 176.094 -0.020 0.000 1.072 36 V CA -3.582 58.698 62.300 -0.034 0.000 0.937 36 V CB 1.698 33.498 31.823 -0.037 0.000 1.013 36 V HN 0.367 nan 8.190 nan 0.000 0.430 37 P HA 0.047 nan 4.420 nan 0.000 0.260 37 P C 0.355 177.653 177.300 -0.004 0.000 1.185 37 P CA 0.240 63.334 63.100 -0.010 0.000 0.763 37 P CB 0.708 32.402 31.700 -0.010 0.000 0.776 38 L N 5.131 126.354 121.223 -0.001 0.000 2.071 38 L HA 0.056 4.396 4.340 -0.000 0.000 0.201 38 L C 0.844 177.718 176.870 0.007 0.000 1.076 38 L CA 1.699 56.542 54.840 0.004 0.000 0.755 38 L CB -0.716 41.345 42.059 0.004 0.000 0.915 38 L HN 0.334 nan 8.230 nan 0.000 0.445 39 N N -1.339 117.363 118.700 0.004 0.000 2.725 39 N HA 0.134 4.874 4.740 -0.000 0.000 0.312 39 N C 0.578 176.089 175.510 0.003 0.000 1.295 39 N CA 0.199 53.252 53.050 0.005 0.000 0.914 39 N CB 0.541 39.030 38.487 0.004 0.000 1.177 39 N HN 0.210 nan 8.380 nan 0.000 0.601 40 S N -1.549 114.152 115.700 0.002 0.000 2.503 40 S HA 0.065 4.535 4.470 -0.000 0.000 0.217 40 S C 0.877 175.476 174.600 -0.002 0.000 0.999 40 S CA -0.075 58.125 58.200 -0.000 0.000 0.914 40 S CB -0.108 63.092 63.200 -0.000 0.000 0.782 40 S HN 0.559 nan 8.310 nan 0.000 0.520 41 E N 1.549 121.748 120.200 -0.001 0.000 2.158 41 E HA 0.162 4.512 4.350 -0.000 0.000 0.191 41 E C 1.599 178.198 176.600 -0.003 0.000 0.982 41 E CA 1.077 57.476 56.400 -0.002 0.000 0.823 41 E CB -0.210 29.489 29.700 -0.001 0.000 0.766 41 E HN 0.695 nan 8.360 nan 0.000 0.468 42 G N 0.598 109.396 108.800 -0.003 0.000 3.465 42 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 42 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 42 G C 0.130 175.027 174.900 -0.005 0.000 0.984 42 G CA -0.506 44.592 45.100 -0.004 0.000 0.864 42 G HN 0.063 nan 8.290 nan 0.000 0.485 43 K N 1.590 121.988 120.400 -0.003 0.000 2.455 43 K HA 0.441 4.761 4.320 -0.000 0.000 0.269 43 K C 0.438 177.036 176.600 -0.005 0.000 0.972 43 K CA 1.231 57.516 56.287 -0.003 0.000 0.938 43 K CB 0.425 32.924 32.500 -0.001 0.000 0.931 43 K HN 0.415 nan 8.250 nan 0.000 0.507 44 T N -1.446 113.104 114.554 -0.006 0.000 2.906 44 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 44 T C -0.300 174.396 174.700 -0.007 0.000 1.075 44 T CA -0.971 61.124 62.100 -0.008 0.000 1.005 44 T CB 0.993 69.853 68.868 -0.013 0.000 1.136 44 T HN 0.373 nan 8.240 nan 0.000 0.498 45 I N 1.174 121.740 120.570 -0.007 0.000 2.545 45 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 45 I C -0.315 175.797 176.117 -0.009 0.000 1.040 45 I CA -0.958 60.340 61.300 -0.004 0.000 1.068 45 I CB 2.687 40.690 38.000 0.003 0.000 1.251 45 I HN 0.716 nan 8.210 nan 0.000 0.424 46 T N 6.870 121.419 114.554 -0.009 0.000 3.145 46 T HA 0.441 4.791 4.350 -0.000 0.000 0.362 46 T C 0.108 174.803 174.700 -0.008 0.000 1.340 46 T CA -0.494 61.597 62.100 -0.016 0.000 1.069 46 T CB -0.363 68.493 68.868 -0.019 0.000 1.129 46 T HN 0.230 nan 8.240 nan 0.000 0.585 47 L N 2.924 124.146 121.223 -0.001 0.000 2.506 47 L HA 0.215 4.555 4.340 -0.000 0.000 0.281 47 L C 1.569 178.447 176.870 0.013 0.000 1.228 47 L CA -0.281 54.569 54.840 0.017 0.000 0.850 47 L CB -0.142 41.941 42.059 0.040 0.000 1.110 47 L HN 0.520 nan 8.230 nan 0.000 0.496 48 T N -2.329 112.241 114.554 0.027 0.000 2.874 48 T HA 0.105 4.455 4.350 -0.000 0.000 0.281 48 T C 0.805 175.536 174.700 0.052 0.000 0.994 48 T CA -0.703 61.412 62.100 0.024 0.000 1.015 48 T CB 1.205 70.087 68.868 0.023 0.000 1.028 48 T HN 0.761 nan 8.240 nan 0.000 0.523 49 E N -0.035 120.189 120.200 0.039 0.000 2.409 49 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 49 E C 1.564 178.234 176.600 0.115 0.000 1.024 49 E CA 0.537 56.984 56.400 0.078 0.000 0.861 49 E CB 0.058 29.781 29.700 0.039 0.000 0.788 49 E HN 0.416 nan 8.360 nan 0.000 0.521 50 K N 0.456 120.899 120.400 0.072 0.000 2.044 50 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 50 K C 2.118 178.753 176.600 0.058 0.000 1.049 50 K CA 0.965 57.284 56.287 0.054 0.000 0.945 50 K CB -0.169 32.350 32.500 0.031 0.000 0.724 50 K HN 0.271 nan 8.250 nan 0.000 0.440 51 Q N -0.514 119.328 119.800 0.070 0.000 2.020 51 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 51 Q C 1.989 178.045 176.000 0.093 0.000 0.982 51 Q CA 1.664 57.508 55.803 0.067 0.000 0.838 51 Q CB -0.439 28.341 28.738 0.070 0.000 0.899 51 Q HN 0.243 nan 8.270 nan 0.000 0.423 52 Y N 1.880 122.183 120.300 0.005 0.000 1.938 52 Y HA -0.375 4.175 4.550 -0.000 0.000 0.253 52 Y C 1.941 177.835 175.900 -0.009 0.000 1.163 52 Y CA 2.090 60.198 58.100 0.014 0.000 1.086 52 Y CB -0.791 37.674 38.460 0.007 0.000 0.928 52 Y HN 0.043 nan 8.280 nan 0.000 0.493 53 L N -0.245 120.916 121.223 -0.103 0.000 2.010 53 L HA -0.307 4.033 4.340 -0.000 0.000 0.219 53 L C 2.542 179.289 176.870 -0.205 0.000 1.077 53 L CA 2.027 56.736 54.840 -0.218 0.000 0.773 53 L CB -0.926 41.109 42.059 -0.041 0.000 0.892 53 L HN 0.292 nan 8.230 nan 0.000 0.436 54 E N 0.374 120.513 120.200 -0.102 0.000 2.153 54 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 54 E C 2.170 178.708 176.600 -0.103 0.000 0.988 54 E CA 1.278 57.628 56.400 -0.083 0.000 0.811 54 E CB -0.330 29.348 29.700 -0.037 0.000 0.746 54 E HN 0.574 nan 8.360 nan 0.000 0.466 55 G N 1.288 110.013 108.800 -0.125 0.000 2.402 55 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 55 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 55 G C 1.634 176.348 174.900 -0.310 0.000 1.162 55 G CA 0.956 45.989 45.100 -0.112 0.000 0.777 55 G HN 0.251 nan 8.290 nan 0.000 0.539 56 K N 0.338 120.378 120.400 -0.600 0.000 2.026 56 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 56 K C 2.522 178.967 176.600 -0.259 0.000 1.048 56 K CA 1.206 57.041 56.287 -0.755 0.000 0.929 56 K CB -0.224 31.863 32.500 -0.689 0.000 0.713 56 K HN 0.226 nan 8.250 nan 0.000 0.439 57 R N 0.656 121.055 120.500 -0.168 0.000 2.083 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 57 R C 2.329 178.649 176.300 0.034 0.000 1.137 57 R CA 1.663 57.733 56.100 -0.051 0.000 0.951 57 R CB -0.307 29.956 30.300 -0.061 0.000 0.851 57 R HN 0.256 nan 8.270 nan 0.000 0.434 58 L N -0.246 120.990 121.223 0.022 0.000 2.201 58 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 58 L C 2.245 179.216 176.870 0.168 0.000 1.105 58 L CA 0.745 55.650 54.840 0.109 0.000 0.775 58 L CB -0.353 41.745 42.059 0.065 0.000 0.913 58 L HN 0.210 nan 8.230 nan 0.000 0.440 59 F N 0.878 120.816 119.950 -0.019 0.000 2.113 59 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 59 F C 2.595 178.438 175.800 0.070 0.000 1.103 59 F CA 1.577 59.598 58.000 0.035 0.000 1.248 59 F CB -0.116 38.875 39.000 -0.014 0.000 0.999 59 F HN 0.053 nan 8.300 nan 0.000 0.475 60 Q N -1.378 118.603 119.800 0.302 0.000 2.167 60 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 60 Q C 1.985 178.053 176.000 0.114 0.000 0.970 60 Q CA 1.637 57.568 55.803 0.215 0.000 0.855 60 Q CB -0.685 28.151 28.738 0.164 0.000 0.911 60 Q HN 0.619 nan 8.270 nan 0.000 0.438 61 Y N 0.791 121.100 120.300 0.016 0.000 2.181 61 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 61 Y C 1.795 177.680 175.900 -0.025 0.000 1.146 61 Y CA 1.703 59.801 58.100 -0.004 0.000 1.164 61 Y CB -0.049 38.408 38.460 -0.005 0.000 0.982 61 Y HN 0.041 nan 8.280 nan 0.000 0.515 62 A N -2.986 119.702 122.820 -0.220 0.000 2.508 62 A HA 0.260 4.580 4.320 -0.000 0.000 0.250 62 A C 1.363 178.789 177.584 -0.263 0.000 1.208 62 A CA 0.349 52.191 52.037 -0.324 0.000 0.960 62 A CB -0.709 18.172 19.000 -0.200 0.000 1.099 62 A HN 0.483 nan 8.150 nan 0.000 0.542 63 C N -1.855 117.258 119.300 -0.312 0.000 2.617 63 C HA 0.489 4.949 4.460 -0.000 0.000 0.297 63 C C 2.861 177.740 174.990 -0.184 0.000 1.689 63 C CA 0.548 59.311 59.018 -0.425 0.000 2.073 63 C CB -0.667 26.246 27.740 -1.378 0.000 1.751 63 C HN 0.611 nan 8.230 nan 0.000 0.731 64 A N 1.614 124.416 122.820 -0.030 0.000 1.957 64 A HA -0.372 3.948 4.320 -0.000 0.000 0.224 64 A C 2.256 179.880 177.584 0.067 0.000 1.287 64 A CA 3.119 55.280 52.037 0.207 0.000 0.682 64 A CB -1.554 17.599 19.000 0.254 0.000 0.833 64 A HN 0.725 nan 8.150 nan 0.000 0.482 65 S N -2.308 113.384 115.700 -0.014 0.000 2.422 65 S HA -0.306 4.164 4.470 -0.000 0.000 0.241 65 S C 1.767 176.324 174.600 -0.072 0.000 1.076 65 S CA 2.268 60.439 58.200 -0.049 0.000 1.066 65 S CB -0.787 62.358 63.200 -0.092 0.000 0.890 65 S HN 0.982 nan 8.310 nan 0.000 0.465 66 C N -0.741 118.488 119.300 -0.118 0.000 3.637 66 C HA 0.468 4.928 4.460 -0.000 0.000 0.439 66 C C 1.189 176.021 174.990 -0.263 0.000 1.443 66 C CA -0.251 58.634 59.018 -0.222 0.000 2.037 66 C CB -0.503 27.023 27.740 -0.357 0.000 2.957 66 C HN 0.703 nan 8.230 nan 0.000 0.669 67 H N 0.871 119.941 119.070 0.001 0.000 2.512 67 H HA 0.232 4.788 4.556 -0.000 0.000 0.276 67 H C 0.725 176.150 175.328 0.161 0.000 1.126 67 H CA 0.466 56.553 56.048 0.066 0.000 1.060 67 H CB 0.080 29.910 29.762 0.114 0.000 1.646 67 H HN 0.418 nan 8.280 nan 0.000 0.571 68 V N -0.830 119.217 119.914 0.221 0.000 2.752 68 V HA 0.175 4.295 4.120 -0.000 0.000 0.306 68 V C 1.441 177.598 176.094 0.105 0.000 1.099 68 V CA 0.849 63.275 62.300 0.209 0.000 1.240 68 V CB 0.212 32.117 31.823 0.135 0.000 0.887 68 V HN 0.587 nan 8.190 nan 0.000 0.499 69 G N 2.395 111.253 108.800 0.096 0.000 2.186 69 G HA2 0.026 3.986 3.960 -0.000 0.000 0.266 69 G HA3 0.026 3.986 3.960 -0.000 0.000 0.266 69 G C 1.510 176.081 174.900 -0.548 0.000 0.982 69 G CA 0.744 45.837 45.100 -0.011 0.000 0.670 69 G HN 3.066 nan 8.290 nan 0.000 0.533 70 G N -1.006 107.301 108.800 -0.822 0.000 2.204 70 G HA2 0.025 3.985 3.960 -0.000 0.000 0.244 70 G HA3 0.025 3.985 3.960 -0.000 0.000 0.244 70 G C 0.461 174.973 174.900 -0.647 0.000 1.062 70 G CA 0.978 45.204 45.100 -1.458 0.000 0.798 70 G HN 2.090 nan 8.290 nan 0.000 0.496 71 I N -4.608 115.827 120.570 -0.226 0.000 4.162 71 I HA 0.989 5.159 4.170 -0.000 0.000 0.236 71 I C -0.009 176.138 176.117 0.051 0.000 1.052 71 I CA -1.022 60.220 61.300 -0.097 0.000 1.457 71 I CB 1.657 39.605 38.000 -0.088 0.000 1.329 71 I HN -0.034 nan 8.210 nan 0.000 0.422 72 T N 1.279 115.820 114.554 -0.023 0.000 3.509 72 T HA 0.259 4.609 4.350 -0.000 0.000 0.330 72 T C 0.172 174.809 174.700 -0.106 0.000 0.851 72 T CA -0.667 61.374 62.100 -0.098 0.000 1.057 72 T CB 1.228 70.067 68.868 -0.048 0.000 1.023 72 T HN 0.458 nan 8.240 nan 0.000 0.470 73 K N 1.307 121.633 120.400 -0.124 0.000 2.160 73 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 73 K C 1.963 178.516 176.600 -0.079 0.000 1.047 73 K CA 1.530 57.766 56.287 -0.084 0.000 0.930 73 K CB -0.406 32.047 32.500 -0.078 0.000 0.720 73 K HN 0.727 nan 8.250 nan 0.000 0.450 74 T N -1.631 112.861 114.554 -0.103 0.000 3.251 74 T HA 0.187 4.537 4.350 -0.000 0.000 0.259 74 T C 0.160 174.831 174.700 -0.048 0.000 0.998 74 T CA -0.478 61.581 62.100 -0.069 0.000 0.905 74 T CB -0.206 68.619 68.868 -0.072 0.000 1.067 74 T HN 0.001 nan 8.240 nan 0.000 0.569 75 N N 0.719 119.390 118.700 -0.048 0.000 3.719 75 N HA 0.117 4.856 4.740 -0.000 0.000 0.126 75 N C -2.943 172.546 175.510 -0.036 0.000 1.099 75 N CA -0.650 52.382 53.050 -0.029 0.000 2.167 75 N CB 0.432 38.914 38.487 -0.008 0.000 1.595 75 N HN -0.000 nan 8.380 nan 0.000 0.734 76 P HA -0.083 nan 4.420 nan 0.000 0.221 76 P C 1.215 178.483 177.300 -0.053 0.000 1.141 76 P CA 1.140 64.212 63.100 -0.046 0.000 0.794 76 P CB 0.406 32.079 31.700 -0.044 0.000 0.764 77 S N -0.923 114.745 115.700 -0.054 0.000 2.370 77 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 77 S C 0.883 175.416 174.600 -0.111 0.000 1.033 77 S CA 0.894 59.049 58.200 -0.074 0.000 1.011 77 S CB -0.588 62.569 63.200 -0.071 0.000 0.852 77 S HN 0.137 nan 8.310 nan 0.000 0.457 78 L N 2.527 123.686 121.223 -0.106 0.000 2.282 78 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 78 L C -0.275 176.558 176.870 -0.062 0.000 1.033 78 L CA -0.810 53.947 54.840 -0.139 0.000 0.807 78 L CB 1.252 43.232 42.059 -0.132 0.000 1.209 78 L HN 0.218 nan 8.230 nan 0.000 0.423 79 D N 2.533 122.888 120.400 -0.076 0.000 2.666 79 D HA 0.387 5.027 4.640 -0.000 0.000 0.252 79 D C 0.155 176.425 176.300 -0.050 0.000 1.143 79 D CA -0.653 53.308 54.000 -0.065 0.000 1.096 79 D CB 1.009 41.741 40.800 -0.114 0.000 1.260 79 D HN 0.302 nan 8.370 nan 0.000 0.633 80 L N -0.988 120.175 121.223 -0.100 0.000 2.818 80 L HA 0.289 4.629 4.340 -0.000 0.000 0.243 80 L C 0.745 177.731 176.870 0.194 0.000 1.185 80 L CA -0.521 54.334 54.840 0.025 0.000 0.988 80 L CB -0.168 41.935 42.059 0.073 0.000 1.292 80 L HN 0.105 nan 8.230 nan 0.000 0.519 81 R N 0.339 120.886 120.500 0.078 0.000 2.570 81 R HA 0.019 4.359 4.340 -0.000 0.000 0.277 81 R C 1.150 177.550 176.300 0.166 0.000 1.039 81 R CA 0.115 56.321 56.100 0.175 0.000 1.065 81 R CB 1.004 31.345 30.300 0.067 0.000 0.964 81 R HN 0.089 nan 8.270 nan 0.000 0.428 82 T N 2.738 117.390 114.554 0.163 0.000 2.720 82 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 82 T C 1.313 176.055 174.700 0.070 0.000 1.037 82 T CA 1.637 63.790 62.100 0.088 0.000 1.144 82 T CB 0.016 68.906 68.868 0.036 0.000 0.864 82 T HN 0.561 nan 8.240 nan 0.000 0.444 83 E N 0.673 120.912 120.200 0.064 0.000 2.110 83 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 83 E C 2.474 179.124 176.600 0.084 0.000 0.988 83 E CA 1.275 57.709 56.400 0.057 0.000 0.804 83 E CB -0.587 29.140 29.700 0.045 0.000 0.745 83 E HN 0.380 nan 8.360 nan 0.000 0.458 84 T N 0.781 115.394 114.554 0.099 0.000 2.674 84 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 84 T C 1.826 176.664 174.700 0.229 0.000 1.039 84 T CA 0.970 63.160 62.100 0.150 0.000 1.150 84 T CB -0.309 68.609 68.868 0.083 0.000 0.864 84 T HN 0.074 nan 8.240 nan 0.000 0.427 85 L N 0.815 122.130 121.223 0.155 0.000 2.127 85 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 85 L C 2.937 179.845 176.870 0.064 0.000 1.089 85 L CA 1.034 55.946 54.840 0.119 0.000 0.757 85 L CB -0.628 41.471 42.059 0.067 0.000 0.899 85 L HN 0.244 nan 8.230 nan 0.000 0.434 86 A N 0.064 122.920 122.820 0.060 0.000 1.902 86 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 86 A C 2.079 179.663 177.584 0.000 0.000 1.181 86 A CA 1.316 53.368 52.037 0.025 0.000 0.623 86 A CB -0.602 18.416 19.000 0.030 0.000 0.818 86 A HN 0.403 nan 8.150 nan 0.000 0.443 87 L N -0.280 120.964 121.223 0.034 0.000 2.627 87 L HA 0.180 4.520 4.340 -0.000 0.000 0.233 87 L C 1.447 178.158 176.870 -0.265 0.000 1.144 87 L CA -0.117 54.718 54.840 -0.009 0.000 0.892 87 L CB -0.627 41.502 42.059 0.117 0.000 1.039 87 L HN 0.411 nan 8.230 nan 0.000 0.442 88 A N -0.151 122.459 122.820 -0.350 0.000 2.292 88 A HA 0.508 4.828 4.320 -0.000 0.000 0.265 88 A C 0.188 177.524 177.584 -0.412 0.000 1.133 88 A CA 0.182 51.776 52.037 -0.739 0.000 0.807 88 A CB 0.244 19.069 19.000 -0.291 0.000 1.102 88 A HN 0.182 nan 8.150 nan 0.000 0.502 89 T N 2.320 116.670 114.554 -0.339 0.000 3.186 89 T HA 0.474 4.824 4.350 -0.000 0.000 0.320 89 T C -2.852 171.798 174.700 -0.084 0.000 0.955 89 T CA -0.529 61.470 62.100 -0.169 0.000 1.030 89 T CB 1.489 70.262 68.868 -0.157 0.000 1.013 89 T HN 0.608 nan 8.240 nan 0.000 0.454 90 P HA 0.305 nan 4.420 nan 0.000 0.273 90 P C -2.860 174.415 177.300 -0.041 0.000 1.250 90 P CA -1.644 61.433 63.100 -0.038 0.000 0.793 90 P CB -0.445 31.247 31.700 -0.013 0.000 1.011 91 P HA 0.095 nan 4.420 nan 0.000 0.264 91 P C 0.566 177.865 177.300 -0.002 0.000 1.193 91 P CA 0.411 63.494 63.100 -0.029 0.000 0.763 91 P CB 0.174 31.863 31.700 -0.019 0.000 0.810 92 R N 1.996 122.498 120.500 0.003 0.000 2.508 92 R HA 0.067 4.407 4.340 -0.000 0.000 0.300 92 R C 0.170 176.478 176.300 0.014 0.000 0.970 92 R CA 0.228 56.339 56.100 0.017 0.000 1.102 92 R CB -0.128 30.178 30.300 0.009 0.000 1.246 92 R HN 0.512 nan 8.270 nan 0.000 0.539 93 D N 1.119 121.526 120.400 0.013 0.000 2.395 93 D HA -0.034 4.606 4.640 -0.000 0.000 0.250 93 D C -0.277 176.027 176.300 0.006 0.000 1.203 93 D CA -0.092 53.916 54.000 0.013 0.000 0.872 93 D CB -0.616 40.192 40.800 0.013 0.000 0.941 93 D HN 0.215 nan 8.370 nan 0.000 0.504 94 N N -1.536 117.169 118.700 0.009 0.000 2.710 94 N HA 0.153 4.893 4.740 -0.000 0.000 0.257 94 N C 0.552 176.072 175.510 0.017 0.000 1.327 94 N CA -0.886 52.169 53.050 0.008 0.000 0.861 94 N CB 0.713 39.204 38.487 0.006 0.000 1.532 94 N HN -0.291 nan 8.380 nan 0.000 0.499 95 I N 0.220 120.800 120.570 0.018 0.000 2.068 95 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 95 I C 1.900 178.037 176.117 0.033 0.000 1.046 95 I CA 1.682 62.998 61.300 0.028 0.000 1.306 95 I CB -1.278 36.737 38.000 0.025 0.000 1.023 95 I HN 0.675 nan 8.210 nan 0.000 0.399 96 E N 0.915 121.131 120.200 0.027 0.000 2.114 96 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 96 E C 2.275 178.899 176.600 0.039 0.000 1.008 96 E CA 1.627 58.045 56.400 0.029 0.000 0.810 96 E CB -0.726 28.986 29.700 0.021 0.000 0.739 96 E HN 0.642 nan 8.360 nan 0.000 0.456 97 G N 1.239 110.062 108.800 0.037 0.000 2.453 97 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 97 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 97 G C 1.803 176.752 174.900 0.081 0.000 1.201 97 G CA 0.732 45.863 45.100 0.051 0.000 0.784 97 G HN 0.177 nan 8.290 nan 0.000 0.545 98 L N 0.253 121.512 121.223 0.060 0.000 2.042 98 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 98 L C 3.053 179.988 176.870 0.109 0.000 1.076 98 L CA 0.609 55.486 54.840 0.063 0.000 0.749 98 L CB -0.565 41.517 42.059 0.037 0.000 0.893 98 L HN 0.099 nan 8.230 nan 0.000 0.432 99 V N 0.276 120.240 119.914 0.083 0.000 2.287 99 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 99 V C 2.269 178.414 176.094 0.085 0.000 1.053 99 V CA 2.266 64.614 62.300 0.080 0.000 1.027 99 V CB -0.626 31.231 31.823 0.057 0.000 0.646 99 V HN 0.569 nan 8.190 nan 0.000 0.447 100 D N -1.134 119.312 120.400 0.077 0.000 2.116 100 D HA -0.293 4.347 4.640 -0.000 0.000 0.193 100 D C 2.009 178.346 176.300 0.062 0.000 0.998 100 D CA 1.869 55.903 54.000 0.056 0.000 0.836 100 D CB -0.293 40.533 40.800 0.044 0.000 0.951 100 D HN 0.500 nan 8.370 nan 0.000 0.449 101 Y N 0.488 120.774 120.300 -0.024 0.000 2.053 101 Y HA -0.228 4.322 4.550 -0.000 0.000 0.277 101 Y C 2.347 178.210 175.900 -0.061 0.000 1.159 101 Y CA 2.071 60.135 58.100 -0.059 0.000 1.125 101 Y CB -0.378 38.040 38.460 -0.069 0.000 0.969 101 Y HN 0.037 nan 8.280 nan 0.000 0.492 102 M N -0.290 119.442 119.600 0.220 0.000 2.530 102 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 102 M C 1.668 178.015 176.300 0.079 0.000 1.067 102 M CA 1.549 56.940 55.300 0.151 0.000 1.071 102 M CB -0.115 32.564 32.600 0.132 0.000 1.405 102 M HN 0.206 nan 8.290 nan 0.000 0.478 103 K N -0.300 120.127 120.400 0.045 0.000 2.190 103 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 103 K C 0.401 176.994 176.600 -0.011 0.000 1.045 103 K CA 0.569 56.872 56.287 0.026 0.000 0.976 103 K CB 0.289 32.804 32.500 0.025 0.000 0.849 103 K HN 0.111 nan 8.250 nan 0.000 0.468 104 N N 0.940 119.600 118.700 -0.067 0.000 2.701 104 N HA 0.141 4.881 4.740 -0.000 0.000 0.258 104 N C -3.029 172.317 175.510 -0.272 0.000 1.262 104 N CA -1.807 51.173 53.050 -0.116 0.000 0.780 104 N CB 1.306 39.751 38.487 -0.071 0.000 1.380 104 N HN -0.166 nan 8.380 nan 0.000 0.548 105 P HA 0.201 nan 4.420 nan 0.000 0.271 105 P C -0.560 176.402 177.300 -0.562 0.000 1.218 105 P CA 0.103 62.630 63.100 -0.955 0.000 0.780 105 P CB 1.196 32.325 31.700 -0.952 0.000 0.901 106 T N -1.651 112.554 114.554 -0.581 0.000 2.812 106 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 106 T C 0.084 174.739 174.700 -0.074 0.000 1.159 106 T CA -0.629 61.340 62.100 -0.218 0.000 1.008 106 T CB 0.569 69.357 68.868 -0.133 0.000 1.289 106 T HN 0.295 nan 8.240 nan 0.000 0.514 107 T N 0.706 115.270 114.554 0.017 0.000 2.726 107 T HA 0.158 4.508 4.350 -0.000 0.000 0.294 107 T C 0.465 175.270 174.700 0.176 0.000 1.013 107 T CA -0.277 61.888 62.100 0.109 0.000 0.996 107 T CB 0.038 68.962 68.868 0.092 0.000 1.016 107 T HN 0.622 nan 8.240 nan 0.000 0.529 108 Y N 1.539 121.886 120.300 0.078 0.000 2.569 108 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 108 Y C 1.897 177.828 175.900 0.052 0.000 1.144 108 Y CA 1.438 59.583 58.100 0.076 0.000 1.321 108 Y CB -0.220 38.277 38.460 0.061 0.000 0.982 108 Y HN 0.709 nan 8.280 nan 0.000 0.558 109 D N -2.806 117.643 120.400 0.080 0.000 2.379 109 D HA 0.155 4.795 4.640 -0.000 0.000 0.208 109 D C 1.878 178.168 176.300 -0.016 0.000 1.065 109 D CA 0.781 54.783 54.000 0.003 0.000 0.848 109 D CB -0.364 40.464 40.800 0.046 0.000 0.949 109 D HN 0.255 nan 8.370 nan 0.000 0.509 110 G N 0.707 109.506 108.800 -0.000 0.000 2.179 110 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 110 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 110 G C 1.006 175.900 174.900 -0.010 0.000 0.977 110 G CA 0.484 45.575 45.100 -0.015 0.000 0.641 110 G HN 0.345 nan 8.290 nan 0.000 0.533 111 E N 0.328 120.531 120.200 0.004 0.000 2.031 111 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 111 E C 1.316 177.917 176.600 0.001 0.000 0.994 111 E CA 1.292 57.695 56.400 0.005 0.000 0.800 111 E CB 0.008 29.717 29.700 0.016 0.000 0.752 111 E HN 0.767 nan 8.360 nan 0.000 0.447 112 Q N 0.378 120.181 119.800 0.005 0.000 2.306 112 Q HA 0.263 4.603 4.340 -0.000 0.000 0.265 112 Q C -0.786 175.202 176.000 -0.020 0.000 1.022 112 Q CA -0.395 55.407 55.803 -0.001 0.000 0.853 112 Q CB 1.948 30.693 28.738 0.011 0.000 1.327 112 Q HN 0.014 nan 8.270 nan 0.000 0.449 113 E N 1.618 121.803 120.200 -0.026 0.000 2.259 113 E HA 0.115 4.465 4.350 -0.000 0.000 0.281 113 E C -0.330 176.251 176.600 -0.032 0.000 1.027 113 E CA -0.105 56.266 56.400 -0.049 0.000 0.838 113 E CB 1.072 30.748 29.700 -0.039 0.000 1.066 113 E HN 0.393 nan 8.360 nan 0.000 0.401 114 I N 2.845 123.382 120.570 -0.056 0.000 3.856 114 I HA 0.118 4.288 4.170 -0.000 0.000 0.330 114 I C 1.336 177.475 176.117 0.036 0.000 1.546 114 I CA 0.185 61.484 61.300 -0.002 0.000 1.132 114 I CB 0.176 38.183 38.000 0.012 0.000 1.157 114 I HN 0.614 nan 8.210 nan 0.000 0.440 115 A N -0.130 122.697 122.820 0.011 0.000 2.186 115 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 115 A C 2.077 179.764 177.584 0.171 0.000 1.159 115 A CA 1.592 53.670 52.037 0.067 0.000 0.680 115 A CB -0.498 18.519 19.000 0.029 0.000 0.787 115 A HN 0.593 nan 8.150 nan 0.000 0.467 116 E N -1.060 119.226 120.200 0.143 0.000 2.479 116 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 116 E C 0.411 177.140 176.600 0.215 0.000 1.049 116 E CA 0.354 56.845 56.400 0.152 0.000 0.870 116 E CB 0.266 30.011 29.700 0.075 0.000 0.944 116 E HN 0.296 nan 8.360 nan 0.000 0.492 117 V N -0.176 119.904 119.914 0.277 0.000 3.392 117 V HA 0.094 4.214 4.120 -0.000 0.000 0.285 117 V C -0.379 175.895 176.094 0.301 0.000 1.582 117 V CA -0.350 62.129 62.300 0.298 0.000 1.034 117 V CB 0.992 32.914 31.823 0.165 0.000 0.846 117 V HN 0.242 nan 8.190 nan 0.000 0.431 118 H N 1.607 120.734 119.070 0.094 0.000 2.529 118 H HA 0.433 4.989 4.556 -0.000 0.000 0.348 118 H C -3.033 172.002 175.328 -0.489 0.000 1.079 118 H CA -2.265 53.666 56.048 -0.194 0.000 1.198 118 H CB 2.810 32.552 29.762 -0.033 0.000 1.521 118 H HN 0.018 nan 8.280 nan 0.000 0.514 119 P HA -0.001 nan 4.420 nan 0.000 0.263 119 P C -0.757 176.544 177.300 0.002 0.000 1.175 119 P CA 0.721 63.300 63.100 -0.868 0.000 0.761 119 P CB 0.663 31.880 31.700 -0.806 0.000 0.794 120 S N 1.621 117.386 115.700 0.109 0.000 2.636 120 S HA 0.298 4.768 4.470 -0.000 0.000 0.266 120 S C 0.448 175.125 174.600 0.129 0.000 1.147 120 S CA -0.870 57.402 58.200 0.119 0.000 0.815 120 S CB 0.305 63.556 63.200 0.086 0.000 1.119 120 S HN 0.133 nan 8.310 nan 0.000 0.470 121 L N 0.573 121.851 121.223 0.092 0.000 2.109 121 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 121 L C 2.592 179.509 176.870 0.077 0.000 1.086 121 L CA 0.751 55.640 54.840 0.082 0.000 0.760 121 L CB -0.513 41.582 42.059 0.061 0.000 0.910 121 L HN 0.667 nan 8.230 nan 0.000 0.437 122 R N 0.416 120.955 120.500 0.066 0.000 2.397 122 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 122 R C 0.868 177.215 176.300 0.079 0.000 1.102 122 R CA 1.168 57.301 56.100 0.055 0.000 1.040 122 R CB -0.204 30.117 30.300 0.035 0.000 0.844 122 R HN 0.441 nan 8.270 nan 0.000 0.478 123 S N -2.760 113.014 115.700 0.124 0.000 3.041 123 S HA 0.308 4.778 4.470 -0.000 0.000 0.250 123 S C 0.830 175.534 174.600 0.173 0.000 0.898 123 S CA -0.103 58.188 58.200 0.153 0.000 1.100 123 S CB 1.082 64.435 63.200 0.256 0.000 1.149 123 S HN 0.173 nan 8.310 nan 0.000 0.540 124 A N 2.916 125.814 122.820 0.130 0.000 2.019 124 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 124 A C 2.046 179.669 177.584 0.065 0.000 1.164 124 A CA 1.569 53.681 52.037 0.124 0.000 0.644 124 A CB -0.658 18.400 19.000 0.096 0.000 0.805 124 A HN 0.789 nan 8.150 nan 0.000 0.449 125 D N -0.066 120.352 120.400 0.028 0.000 2.263 125 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 125 D C 1.462 177.721 176.300 -0.068 0.000 0.971 125 D CA 1.289 55.283 54.000 -0.011 0.000 0.867 125 D CB -0.190 40.601 40.800 -0.015 0.000 0.929 125 D HN 0.532 nan 8.370 nan 0.000 0.492 126 I N -1.678 118.814 120.570 -0.129 0.000 4.139 126 I HA 0.074 4.244 4.170 -0.000 0.000 0.320 126 I C 0.185 175.996 176.117 -0.510 0.000 1.290 126 I CA -0.062 61.029 61.300 -0.349 0.000 1.253 126 I CB 0.519 38.216 38.000 -0.505 0.000 1.122 126 I HN -0.233 nan 8.210 nan 0.000 0.421 127 F N 1.047 120.996 119.950 -0.001 0.000 2.471 127 F HA 0.369 4.896 4.527 -0.000 0.000 0.318 127 F C -1.745 174.053 175.800 -0.003 0.000 1.308 127 F CA -2.412 55.580 58.000 -0.013 0.000 1.162 127 F CB -0.038 38.955 39.000 -0.012 0.000 1.383 127 F HN -0.205 nan 8.300 nan 0.000 0.552 128 P HA -0.319 nan 4.420 nan 0.000 0.221 128 P C 1.514 178.887 177.300 0.121 0.000 1.160 128 P CA 2.343 65.496 63.100 0.089 0.000 0.933 128 P CB 0.196 31.928 31.700 0.053 0.000 0.793 129 K N -1.621 118.837 120.400 0.096 0.000 2.207 129 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 129 K C 1.902 178.629 176.600 0.211 0.000 1.046 129 K CA 1.667 58.016 56.287 0.103 0.000 0.929 129 K CB -0.500 31.863 32.500 -0.229 0.000 0.720 129 K HN 0.178 nan 8.250 nan 0.000 0.463 130 M N 0.231 119.924 119.600 0.154 0.000 2.296 130 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 130 M C 1.793 178.175 176.300 0.136 0.000 1.064 130 M CA 1.393 56.783 55.300 0.149 0.000 1.109 130 M CB -0.748 31.941 32.600 0.148 0.000 1.396 130 M HN 0.111 nan 8.290 nan 0.000 0.430 131 R N 0.154 120.730 120.500 0.127 0.000 2.091 131 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 131 R C 2.057 178.405 176.300 0.081 0.000 1.136 131 R CA 1.325 57.481 56.100 0.094 0.000 0.959 131 R CB -0.394 29.954 30.300 0.080 0.000 0.856 131 R HN 0.429 nan 8.270 nan 0.000 0.437 132 N N 1.086 119.844 118.700 0.095 0.000 2.004 132 N HA -0.117 4.623 4.740 -0.000 0.000 0.196 132 N C 0.464 176.001 175.510 0.045 0.000 1.064 132 N CA 0.756 53.836 53.050 0.050 0.000 0.855 132 N CB -0.638 37.858 38.487 0.014 0.000 1.056 132 N HN 0.072 nan 8.380 nan 0.000 0.423 133 L N 1.540 122.804 121.223 0.068 0.000 3.605 133 L HA -0.183 4.157 4.340 -0.000 0.000 0.434 133 L C 0.765 177.663 176.870 0.047 0.000 1.161 133 L CA 0.450 55.327 54.840 0.063 0.000 0.727 133 L CB -0.996 41.120 42.059 0.096 0.000 1.020 133 L HN 0.420 nan 8.230 nan 0.000 0.781 134 T N -1.780 112.795 114.554 0.035 0.000 2.916 134 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 134 T C 0.637 175.356 174.700 0.033 0.000 1.055 134 T CA -0.799 61.319 62.100 0.029 0.000 1.009 134 T CB 2.226 71.105 68.868 0.018 0.000 1.118 134 T HN 0.562 nan 8.240 nan 0.000 0.497 135 E N 1.013 121.231 120.200 0.031 0.000 2.208 135 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 135 E C 1.829 178.447 176.600 0.031 0.000 1.014 135 E CA 1.991 58.410 56.400 0.032 0.000 0.819 135 E CB -0.146 29.570 29.700 0.026 0.000 0.735 135 E HN 0.723 nan 8.360 nan 0.000 0.469 136 K N -0.098 120.317 120.400 0.026 0.000 2.031 136 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 136 K C 1.426 178.043 176.600 0.029 0.000 1.049 136 K CA 1.539 57.841 56.287 0.024 0.000 0.939 136 K CB -0.100 32.410 32.500 0.016 0.000 0.717 136 K HN 0.105 nan 8.250 nan 0.000 0.438 137 D N 1.576 121.993 120.400 0.028 0.000 2.092 137 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 137 D C 2.137 178.468 176.300 0.053 0.000 0.994 137 D CA 1.206 55.225 54.000 0.033 0.000 0.828 137 D CB -0.447 40.370 40.800 0.029 0.000 0.963 137 D HN 0.244 nan 8.370 nan 0.000 0.450 138 L N 0.882 122.139 121.223 0.058 0.000 2.137 138 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 138 L C 2.611 179.523 176.870 0.071 0.000 1.085 138 L CA 0.700 55.582 54.840 0.069 0.000 0.760 138 L CB -0.546 41.552 42.059 0.065 0.000 0.893 138 L HN -0.039 nan 8.230 nan 0.000 0.434 139 V N -0.110 119.839 119.914 0.058 0.000 2.307 139 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 139 V C 2.754 178.891 176.094 0.071 0.000 1.045 139 V CA 1.793 64.127 62.300 0.057 0.000 1.024 139 V CB -0.863 30.987 31.823 0.044 0.000 0.651 139 V HN 0.485 nan 8.190 nan 0.000 0.449 140 A N 0.311 123.172 122.820 0.070 0.000 1.845 140 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 140 A C 2.180 179.840 177.584 0.127 0.000 1.195 140 A CA 2.072 54.159 52.037 0.082 0.000 0.616 140 A CB -0.655 18.376 19.000 0.051 0.000 0.832 140 A HN 0.471 nan 8.150 nan 0.000 0.443 141 I N -0.083 120.568 120.570 0.134 0.000 2.145 141 I HA -0.383 3.787 4.170 -0.000 0.000 0.244 141 I C 2.969 179.243 176.117 0.261 0.000 1.075 141 I CA 1.405 62.837 61.300 0.219 0.000 1.332 141 I CB -0.516 37.584 38.000 0.167 0.000 1.033 141 I HN 0.405 nan 8.210 nan 0.000 0.410 142 A N 1.048 123.967 122.820 0.165 0.000 1.845 142 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 142 A C 2.484 180.132 177.584 0.107 0.000 1.195 142 A CA 1.884 53.998 52.037 0.127 0.000 0.616 142 A CB -1.577 17.475 19.000 0.086 0.000 0.832 142 A HN 0.458 nan 8.150 nan 0.000 0.443 143 G N -1.404 107.456 108.800 0.099 0.000 2.485 143 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 143 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 143 G C 1.451 176.406 174.900 0.092 0.000 1.115 143 G CA 1.676 46.824 45.100 0.079 0.000 0.751 143 G HN 0.801 nan 8.290 nan 0.000 0.567 144 H N 0.512 119.597 119.070 0.026 0.000 2.372 144 H HA 0.155 4.711 4.556 -0.000 0.000 0.301 144 H C 2.389 177.603 175.328 -0.191 0.000 1.065 144 H CA 0.957 56.980 56.048 -0.042 0.000 1.364 144 H CB -0.216 29.518 29.762 -0.047 0.000 1.406 144 H HN 0.295 nan 8.280 nan 0.000 0.521 145 I N 0.410 120.901 120.570 -0.133 0.000 2.800 145 I HA -0.205 3.965 4.170 -0.000 0.000 0.266 145 I C 1.372 177.319 176.117 -0.284 0.000 1.249 145 I CA 0.878 62.071 61.300 -0.177 0.000 1.458 145 I CB -0.048 38.047 38.000 0.157 0.000 1.093 145 I HN 0.334 nan 8.210 nan 0.000 0.466 146 L N -1.330 119.754 121.223 -0.231 0.000 2.575 146 L HA 0.066 4.406 4.340 -0.000 0.000 0.228 146 L C 2.109 178.824 176.870 -0.259 0.000 1.075 146 L CA 0.078 54.801 54.840 -0.194 0.000 0.867 146 L CB 0.131 42.138 42.059 -0.086 0.000 1.097 146 L HN -0.018 nan 8.230 nan 0.000 0.485 147 V N -0.844 118.894 119.914 -0.293 0.000 2.500 147 V HA -0.060 4.060 4.120 -0.000 0.000 0.243 147 V C 2.339 178.199 176.094 -0.391 0.000 1.039 147 V CA 0.902 63.043 62.300 -0.264 0.000 1.053 147 V CB -0.082 31.654 31.823 -0.144 0.000 0.695 147 V HN 0.261 nan 8.190 nan 0.000 0.463 148 E N 0.838 120.642 120.200 -0.660 0.000 2.045 148 E HA -0.219 4.131 4.350 -0.000 0.000 0.212 148 E C 0.038 176.266 176.600 -0.620 0.000 1.039 148 E CA 2.446 58.357 56.400 -0.815 0.000 0.860 148 E CB -1.957 26.709 29.700 -1.722 0.000 0.776 148 E HN 0.454 nan 8.360 nan 0.000 0.467 149 P HA -0.175 nan 4.420 nan 0.000 0.219 149 P C 1.054 178.242 177.300 -0.187 0.000 1.144 149 P CA 1.535 64.440 63.100 -0.325 0.000 0.806 149 P CB -0.091 31.472 31.700 -0.229 0.000 0.771 150 K N -0.735 119.532 120.400 -0.223 0.000 2.148 150 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 150 K C 2.256 178.778 176.600 -0.129 0.000 1.050 150 K CA 1.039 57.234 56.287 -0.153 0.000 0.942 150 K CB -0.231 32.171 32.500 -0.163 0.000 0.724 150 K HN 0.240 nan 8.250 nan 0.000 0.446 151 I N 0.358 120.840 120.570 -0.148 0.000 2.364 151 I HA -0.182 3.988 4.170 -0.000 0.000 0.241 151 I C 2.036 178.118 176.117 -0.058 0.000 1.082 151 I CA 0.789 62.028 61.300 -0.102 0.000 1.401 151 I CB -0.083 37.858 38.000 -0.099 0.000 1.126 151 I HN 0.006 nan 8.210 nan 0.000 0.429 152 L N 0.297 121.491 121.223 -0.049 0.000 2.240 152 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 152 L C 1.625 178.499 176.870 0.007 0.000 1.106 152 L CA 0.752 55.600 54.840 0.013 0.000 0.793 152 L CB -0.934 41.178 42.059 0.087 0.000 0.927 152 L HN 0.550 nan 8.230 nan 0.000 0.446 153 G N 0.482 109.273 108.800 -0.015 0.000 2.531 153 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.274 153 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.274 153 G C 0.474 175.350 174.900 -0.041 0.000 1.159 153 G CA 0.295 45.376 45.100 -0.031 0.000 0.969 153 G HN 0.211 nan 8.290 nan 0.000 0.554 154 D N 0.840 121.149 120.400 -0.152 0.000 2.149 154 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 154 D C 2.416 178.479 176.300 -0.395 0.000 0.990 154 D CA 1.530 55.315 54.000 -0.358 0.000 0.839 154 D CB -0.214 40.199 40.800 -0.646 0.000 0.948 154 D HN 0.585 nan 8.370 nan 0.000 0.460 155 K N 0.262 120.537 120.400 -0.207 0.000 2.059 155 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 155 K C 2.128 178.774 176.600 0.077 0.000 1.050 155 K CA 1.119 57.397 56.287 -0.015 0.000 0.927 155 K CB -0.394 32.172 32.500 0.110 0.000 0.714 155 K HN 0.373 nan 8.250 nan 0.000 0.447 156 W N 1.542 122.795 121.300 -0.078 0.000 2.321 156 W HA -0.235 4.425 4.660 -0.000 0.000 0.306 156 W C 1.714 178.208 176.519 -0.040 0.000 1.217 156 W CA 1.881 59.191 57.345 -0.058 0.000 1.257 156 W CB -0.386 29.019 29.460 -0.092 0.000 1.145 156 W HN 0.165 nan 8.180 nan 0.000 0.509 157 G N 0.334 109.073 108.800 -0.103 0.000 2.547 157 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 157 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 157 G C 0.895 175.706 174.900 -0.149 0.000 1.254 157 G CA 0.911 45.900 45.100 -0.186 0.000 0.817 157 G HN 0.388 nan 8.290 nan 0.000 0.551 158 G N -0.930 107.852 108.800 -0.030 0.000 2.516 158 G HA2 0.521 4.481 3.960 -0.000 0.000 0.276 158 G HA3 0.521 4.481 3.960 -0.000 0.000 0.276 158 G C 0.055 174.963 174.900 0.013 0.000 1.390 158 G CA 0.313 45.458 45.100 0.074 0.000 1.050 158 G HN 0.922 nan 8.290 nan 0.000 0.519 159 G N -3.020 105.718 108.800 -0.104 0.000 2.749 159 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 159 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 159 G C 0.300 174.748 174.900 -0.753 0.000 1.352 159 G CA 0.236 45.050 45.100 -0.477 0.000 0.789 159 G HN 0.671 nan 8.290 nan 0.000 0.509 160 K N -1.744 117.745 120.400 -1.518 0.000 8.712 160 K HA -0.354 3.966 4.320 -0.000 0.000 0.470 160 K C 2.101 178.427 176.600 -0.457 0.000 0.547 160 K CA 2.674 58.498 56.287 -0.773 0.000 1.579 160 K CB -1.751 30.553 32.500 -0.326 0.000 0.837 160 K HN 0.312 nan 8.250 nan 0.000 1.053 161 V N -0.282 119.401 119.914 -0.384 0.000 2.353 161 V HA -0.297 3.823 4.120 -0.000 0.000 0.260 161 V C 2.006 177.790 176.094 -0.516 0.000 1.091 161 V CA 2.618 64.651 62.300 -0.445 0.000 1.088 161 V CB -0.629 30.845 31.823 -0.582 0.000 0.672 161 V HN 0.323 nan 8.190 nan 0.000 0.455 162 Y N -3.450 116.751 120.300 -0.165 0.000 2.458 162 Y HA 0.266 4.816 4.550 0.000 0.000 0.254 162 Y C 1.253 177.192 175.900 0.065 0.000 1.120 162 Y CA -1.296 56.773 58.100 -0.052 0.000 1.282 162 Y CB -0.299 38.138 38.460 -0.038 0.000 1.109 162 Y HN 0.154 nan 8.280 nan 0.000 0.526 163 Y N 0.000 120.370 120.300 0.117 0.000 2.660 163 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 163 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 163 Y CB 0.000 38.487 38.460 0.046 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758