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 2c8h_1_B DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSAFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GTAIN 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.553 174.700 -0.245 0.000 1.109 45 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 45 T CB 0.000 68.779 68.868 -0.148 0.000 0.612 46 Y N 2.902 123.166 120.300 -0.059 0.000 2.326 46 Y HA 0.663 5.186 4.550 -0.046 0.000 0.337 46 Y C 0.491 176.306 175.900 -0.142 0.000 1.023 46 Y CA -1.310 56.739 58.100 -0.085 0.000 1.143 46 Y CB 0.951 39.369 38.460 -0.070 0.000 1.183 46 Y HN 0.116 nan 8.280 nan 0.000 0.485 47 Q N 2.957 122.690 119.800 -0.111 0.000 2.289 47 Q HA 0.078 4.393 4.340 -0.041 0.000 0.273 47 Q C -0.894 174.891 176.000 -0.358 0.000 1.029 47 Q CA 0.141 55.747 55.803 -0.327 0.000 0.896 47 Q CB 0.545 28.943 28.738 -0.566 0.000 1.182 47 Q HN 0.691 nan 8.270 nan 0.000 0.385 48 E N 4.418 124.438 120.200 -0.299 0.000 2.141 48 E HA 0.253 4.578 4.350 -0.041 0.000 0.259 48 E C -1.247 175.238 176.600 -0.192 0.000 0.883 48 E CA -0.667 55.656 56.400 -0.130 0.000 0.744 48 E CB 0.481 30.202 29.700 0.036 0.000 1.150 48 E HN 0.579 nan 8.360 nan 0.000 0.420 49 F N 2.379 122.339 119.950 0.018 0.000 2.504 49 F HA 0.076 4.566 4.527 -0.061 0.000 0.369 49 F C 1.804 177.600 175.800 -0.005 0.000 1.082 49 F CA 0.195 58.185 58.000 -0.017 0.000 1.216 49 F CB 1.181 40.159 39.000 -0.037 0.000 1.108 49 F HN 0.463 nan 8.300 nan 0.000 0.554 50 T N -1.453 113.186 114.554 0.143 0.000 3.023 50 T HA 0.178 4.503 4.350 -0.041 0.000 0.253 50 T C 0.051 174.783 174.700 0.053 0.000 1.038 50 T CA -0.148 61.990 62.100 0.065 0.000 0.962 50 T CB -0.613 68.274 68.868 0.032 0.000 1.018 50 T HN 0.586 nan 8.240 nan 0.000 0.521 51 N N -0.653 118.098 118.700 0.086 0.000 2.262 51 N HA 0.521 5.237 4.740 -0.041 0.000 0.295 51 N C 0.344 175.879 175.510 0.041 0.000 1.161 51 N CA -1.016 52.064 53.050 0.049 0.000 0.767 51 N CB 1.231 39.744 38.487 0.043 0.000 1.499 51 N HN -0.100 nan 8.380 nan 0.000 0.476 52 I N -0.019 120.556 120.570 0.009 0.000 2.252 52 I HA -0.162 3.983 4.170 -0.041 0.000 0.245 52 I C 0.945 177.054 176.117 -0.014 0.000 1.102 52 I CA 1.038 62.333 61.300 -0.009 0.000 1.385 52 I CB -0.156 37.835 38.000 -0.015 0.000 1.064 52 I HN 0.644 nan 8.210 nan 0.000 0.414 53 D N 0.169 120.569 120.400 -0.000 0.000 2.219 53 D HA -0.196 4.419 4.640 -0.041 0.000 0.205 53 D C 2.061 178.362 176.300 0.001 0.000 0.970 53 D CA 0.851 54.851 54.000 -0.000 0.000 0.851 53 D CB -0.116 40.688 40.800 0.007 0.000 0.943 53 D HN 0.398 nan 8.370 nan 0.000 0.488 54 Q N 0.235 120.050 119.800 0.025 0.000 2.083 54 Q HA -0.094 4.222 4.340 -0.041 0.000 0.198 54 Q C 2.004 177.962 176.000 -0.071 0.000 0.969 54 Q CA 1.355 57.197 55.803 0.065 0.000 0.838 54 Q CB 0.020 28.864 28.738 0.176 0.000 0.900 54 Q HN 0.173 nan 8.270 nan 0.000 0.436 55 A N 1.167 123.844 122.820 -0.238 0.000 1.877 55 A HA -0.194 4.101 4.320 -0.041 0.000 0.216 55 A C 2.041 179.426 177.584 -0.332 0.000 1.186 55 A CA 1.614 53.268 52.037 -0.638 0.000 0.620 55 A CB -0.460 18.281 19.000 -0.432 0.000 0.822 55 A HN 0.320 nan 8.150 nan 0.000 0.443 56 K N -0.570 119.742 120.400 -0.148 0.000 2.063 56 K HA -0.108 4.187 4.320 -0.041 0.000 0.208 56 K C 2.268 178.784 176.600 -0.140 0.000 1.048 56 K CA 1.149 57.385 56.287 -0.085 0.000 0.928 56 K CB -0.287 32.211 32.500 -0.004 0.000 0.713 56 K HN 0.441 nan 8.250 nan 0.000 0.442 57 A N 0.157 122.929 122.820 -0.081 0.000 1.902 57 A HA -0.199 4.096 4.320 -0.041 0.000 0.217 57 A C 1.882 179.426 177.584 -0.067 0.000 1.181 57 A CA 1.349 53.354 52.037 -0.052 0.000 0.623 57 A CB -0.877 18.126 19.000 0.006 0.000 0.818 57 A HN 0.648 nan 8.150 nan 0.000 0.443 58 W N 0.615 121.763 121.300 -0.254 0.000 2.381 58 W HA -0.016 4.630 4.660 -0.023 0.000 0.301 58 W C 2.202 178.509 176.519 -0.354 0.000 1.205 58 W CA 1.891 59.100 57.345 -0.227 0.000 1.285 58 W CB -0.378 28.955 29.460 -0.212 0.000 1.133 58 W HN 0.253 nan 8.180 nan 0.000 0.521 59 G N 0.362 108.899 108.800 -0.439 0.000 2.402 59 G HA2 -0.300 3.635 3.960 -0.041 0.000 0.216 59 G HA3 -0.300 3.635 3.960 -0.041 0.000 0.216 59 G C 1.443 175.785 174.900 -0.930 0.000 1.162 59 G CA 1.159 45.540 45.100 -1.199 0.000 0.777 59 G HN 0.219 nan 8.290 nan 0.000 0.539 60 N N 1.242 119.621 118.700 -0.535 0.000 2.166 60 N HA -0.077 4.638 4.740 -0.041 0.000 0.186 60 N C 2.517 177.910 175.510 -0.194 0.000 1.019 60 N CA 1.213 54.157 53.050 -0.176 0.000 0.856 60 N CB -0.392 38.046 38.487 -0.081 0.000 0.993 60 N HN 0.304 nan 8.380 nan 0.000 0.426 61 A N 1.342 123.989 122.820 -0.289 0.000 1.902 61 A HA -0.151 4.145 4.320 -0.041 0.000 0.217 61 A C 2.137 179.489 177.584 -0.387 0.000 1.181 61 A CA 1.157 53.020 52.037 -0.291 0.000 0.623 61 A CB -0.320 18.508 19.000 -0.286 0.000 0.818 61 A HN 0.166 nan 8.150 nan 0.000 0.443 62 Q N -1.449 118.015 119.800 -0.561 0.000 2.084 62 Q HA -0.177 4.138 4.340 -0.041 0.000 0.202 62 Q C 1.911 177.395 176.000 -0.860 0.000 0.978 62 Q CA 1.788 57.244 55.803 -0.577 0.000 0.844 62 Q CB -0.855 27.527 28.738 -0.593 0.000 0.898 62 Q HN 0.839 nan 8.270 nan 0.000 0.426 63 Y N 1.994 121.766 120.300 -0.881 0.000 2.224 63 Y HA -0.176 4.349 4.550 -0.041 0.000 0.289 63 Y C 1.875 177.382 175.900 -0.656 0.000 1.146 63 Y CA 1.430 58.905 58.100 -1.041 0.000 1.182 63 Y CB 0.075 38.341 38.460 -0.323 0.000 0.983 63 Y HN 0.006 nan 8.280 nan 0.000 0.524 64 K N 0.160 120.298 120.400 -0.437 0.000 2.147 64 K HA -0.178 4.117 4.320 -0.041 0.000 0.205 64 K C 1.892 178.299 176.600 -0.321 0.000 1.049 64 K CA 1.702 57.797 56.287 -0.320 0.000 0.936 64 K CB -0.142 32.257 32.500 -0.170 0.000 0.722 64 K HN 0.374 nan 8.250 nan 0.000 0.446 65 K N -0.188 120.017 120.400 -0.325 0.000 2.217 65 K HA -0.104 4.191 4.320 -0.041 0.000 0.202 65 K C 1.971 178.537 176.600 -0.056 0.000 1.051 65 K CA 0.960 57.150 56.287 -0.162 0.000 0.952 65 K CB -0.116 32.325 32.500 -0.099 0.000 0.736 65 K HN 0.067 nan 8.250 nan 0.000 0.453 66 Y N 0.765 120.926 120.300 -0.232 0.000 2.049 66 Y HA -0.101 4.423 4.550 -0.043 0.000 0.277 66 Y C 1.823 177.612 175.900 -0.184 0.000 1.143 66 Y CA 1.094 59.068 58.100 -0.209 0.000 1.115 66 Y CB -1.176 37.119 38.460 -0.275 0.000 0.975 66 Y HN 0.286 nan 8.280 nan 0.000 0.487 67 G N 0.461 109.220 108.800 -0.067 0.000 2.326 67 G HA2 -0.257 3.678 3.960 -0.041 0.000 0.286 67 G HA3 -0.257 3.678 3.960 -0.041 0.000 0.286 67 G C -0.284 174.591 174.900 -0.042 0.000 1.096 67 G CA 0.106 45.164 45.100 -0.070 0.000 1.003 67 G HN 0.272 nan 8.290 nan 0.000 0.503 68 L N 0.800 121.997 121.223 -0.043 0.000 2.417 68 L HA 0.491 4.806 4.340 -0.041 0.000 0.268 68 L C 1.549 178.414 176.870 -0.008 0.000 1.158 68 L CA -0.013 54.816 54.840 -0.019 0.000 0.819 68 L CB 1.097 43.164 42.059 0.013 0.000 1.112 68 L HN 0.581 nan 8.230 nan 0.000 0.458 69 S N 1.546 117.242 115.700 -0.006 0.000 2.624 69 S HA 0.170 4.616 4.470 -0.041 0.000 0.263 69 S C 0.835 175.442 174.600 0.012 0.000 1.287 69 S CA -0.632 57.569 58.200 0.001 0.000 0.990 69 S CB 1.224 64.424 63.200 -0.001 0.000 0.950 69 S HN 0.602 nan 8.310 nan 0.000 0.561 70 K N 1.414 121.823 120.400 0.015 0.000 2.026 70 K HA -0.079 4.216 4.320 -0.041 0.000 0.208 70 K C 2.456 179.069 176.600 0.022 0.000 1.048 70 K CA 1.742 58.041 56.287 0.021 0.000 0.929 70 K CB -0.747 31.764 32.500 0.018 0.000 0.713 70 K HN 0.758 nan 8.250 nan 0.000 0.439 71 S N 0.893 116.604 115.700 0.017 0.000 2.453 71 S HA -0.071 4.374 4.470 -0.041 0.000 0.231 71 S C 1.871 176.480 174.600 0.015 0.000 1.005 71 S CA 0.708 58.919 58.200 0.018 0.000 0.949 71 S CB -0.144 63.066 63.200 0.017 0.000 0.774 71 S HN 0.272 nan 8.310 nan 0.000 0.510 72 E N 1.416 121.620 120.200 0.007 0.000 2.107 72 E HA -0.052 4.274 4.350 -0.041 0.000 0.191 72 E C 2.011 178.609 176.600 -0.003 0.000 0.982 72 E CA 0.955 57.350 56.400 -0.009 0.000 0.809 72 E CB -0.049 29.636 29.700 -0.025 0.000 0.756 72 E HN 0.541 nan 8.360 nan 0.000 0.459 73 K N 0.798 121.211 120.400 0.022 0.000 2.103 73 K HA -0.111 4.184 4.320 -0.041 0.000 0.204 73 K C 1.915 178.539 176.600 0.040 0.000 1.052 73 K CA 1.008 57.321 56.287 0.042 0.000 0.945 73 K CB 0.085 32.625 32.500 0.066 0.000 0.722 73 K HN 0.067 nan 8.250 nan 0.000 0.443 74 E N 0.308 120.530 120.200 0.037 0.000 2.153 74 E HA -0.167 4.159 4.350 -0.041 0.000 0.194 74 E C 1.951 178.579 176.600 0.046 0.000 0.988 74 E CA 0.983 57.409 56.400 0.043 0.000 0.811 74 E CB -0.055 29.667 29.700 0.037 0.000 0.746 74 E HN 0.345 nan 8.360 nan 0.000 0.466 75 A N 0.945 123.784 122.820 0.033 0.000 1.898 75 A HA -0.139 4.156 4.320 -0.041 0.000 0.216 75 A C 2.135 179.743 177.584 0.040 0.000 1.181 75 A CA 0.948 53.004 52.037 0.031 0.000 0.620 75 A CB -0.419 18.586 19.000 0.007 0.000 0.819 75 A HN 0.129 nan 8.150 nan 0.000 0.442 76 I N -0.644 119.939 120.570 0.022 0.000 2.252 76 I HA -0.175 3.970 4.170 -0.041 0.000 0.245 76 I C 2.326 178.512 176.117 0.116 0.000 1.102 76 I CA 0.797 62.121 61.300 0.040 0.000 1.385 76 I CB -0.214 37.784 38.000 -0.004 0.000 1.064 76 I HN 0.139 nan 8.210 nan 0.000 0.414 77 V N 0.228 120.204 119.914 0.104 0.000 2.295 77 V HA -0.290 3.805 4.120 -0.041 0.000 0.246 77 V C 2.540 178.722 176.094 0.146 0.000 1.049 77 V CA 2.244 64.638 62.300 0.157 0.000 1.024 77 V CB -0.589 31.318 31.823 0.141 0.000 0.648 77 V HN 0.386 nan 8.190 nan 0.000 0.447 78 S N -1.116 114.643 115.700 0.098 0.000 2.370 78 S HA -0.269 4.176 4.470 -0.041 0.000 0.226 78 S C 1.845 176.465 174.600 0.034 0.000 1.033 78 S CA 2.176 60.406 58.200 0.051 0.000 1.011 78 S CB -0.494 62.741 63.200 0.058 0.000 0.852 78 S HN 0.718 nan 8.310 nan 0.000 0.457 79 Y N 2.887 123.168 120.300 -0.032 0.000 2.163 79 Y HA -0.189 4.335 4.550 -0.043 0.000 0.288 79 Y C 2.753 178.630 175.900 -0.039 0.000 1.136 79 Y CA 1.873 59.943 58.100 -0.050 0.000 1.147 79 Y CB -1.045 37.349 38.460 -0.110 0.000 0.987 79 Y HN 0.385 nan 8.280 nan 0.000 0.509 80 T N -1.757 112.756 114.554 -0.067 0.000 2.833 80 T HA -0.205 4.120 4.350 -0.041 0.000 0.269 80 T C 1.888 176.451 174.700 -0.229 0.000 1.054 80 T CA 1.605 63.639 62.100 -0.109 0.000 1.135 80 T CB -0.410 68.545 68.868 0.145 0.000 0.869 80 T HN 0.351 nan 8.240 nan 0.000 0.466 81 K N 1.417 121.614 120.400 -0.338 0.000 2.057 81 K HA 0.045 4.341 4.320 -0.041 0.000 0.206 81 K C 0.629 176.969 176.600 -0.434 0.000 1.050 81 K CA 1.141 57.017 56.287 -0.686 0.000 0.935 81 K CB 0.116 32.232 32.500 -0.640 0.000 0.715 81 K HN 0.312 nan 8.250 nan 0.000 0.439 82 S N -0.013 115.490 115.700 -0.327 0.000 2.422 82 S HA 0.338 4.783 4.470 -0.041 0.000 0.226 82 S C 0.187 174.593 174.600 -0.322 0.000 1.242 82 S CA -0.282 57.765 58.200 -0.256 0.000 1.231 82 S CB 1.433 64.533 63.200 -0.167 0.000 1.067 82 S HN 0.374 nan 8.310 nan 0.000 0.462 83 A N 1.708 124.242 122.820 -0.477 0.000 1.873 83 A HA -0.018 4.277 4.320 -0.041 0.000 0.215 83 A C 2.232 179.664 177.584 -0.253 0.000 1.186 83 A CA 1.804 53.396 52.037 -0.742 0.000 0.616 83 A CB -0.847 17.715 19.000 -0.730 0.000 0.823 83 A HN 0.545 nan 8.150 nan 0.000 0.442 84 S N -0.248 115.369 115.700 -0.138 0.000 2.399 84 S HA -0.202 4.243 4.470 -0.041 0.000 0.231 84 S C 2.042 176.639 174.600 -0.004 0.000 1.022 84 S CA 1.669 59.852 58.200 -0.028 0.000 0.983 84 S CB -0.369 62.818 63.200 -0.023 0.000 0.803 84 S HN 0.770 nan 8.310 nan 0.000 0.480 85 E N 0.332 120.507 120.200 -0.042 0.000 2.076 85 E HA -0.074 4.251 4.350 -0.041 0.000 0.190 85 E C 2.044 178.641 176.600 -0.004 0.000 0.979 85 E CA 1.108 57.490 56.400 -0.031 0.000 0.807 85 E CB -0.463 29.201 29.700 -0.061 0.000 0.761 85 E HN 0.608 nan 8.360 nan 0.000 0.454 86 I N 1.703 122.290 120.570 0.028 0.000 2.315 86 I HA -0.230 3.915 4.170 -0.041 0.000 0.248 86 I C 2.047 178.294 176.117 0.217 0.000 1.117 86 I CA 0.837 62.211 61.300 0.123 0.000 1.404 86 I CB -0.370 37.785 38.000 0.258 0.000 1.071 86 I HN 0.158 nan 8.210 nan 0.000 0.419 87 N N 1.163 120.013 118.700 0.251 0.000 2.120 87 N HA -0.116 4.599 4.740 -0.041 0.000 0.188 87 N C 1.940 177.559 175.510 0.182 0.000 1.024 87 N CA 1.598 54.809 53.050 0.268 0.000 0.852 87 N CB -0.769 37.880 38.487 0.269 0.000 1.003 87 N HN 0.397 nan 8.380 nan 0.000 0.424 88 G N 1.109 109.982 108.800 0.120 0.000 2.432 88 G HA2 -0.228 3.707 3.960 -0.041 0.000 0.219 88 G HA3 -0.228 3.707 3.960 -0.041 0.000 0.219 88 G C 1.623 176.566 174.900 0.070 0.000 1.135 88 G CA 0.641 45.793 45.100 0.087 0.000 0.767 88 G HN 0.324 nan 8.290 nan 0.000 0.550 89 K N -0.370 120.055 120.400 0.041 0.000 2.116 89 K HA 0.189 4.484 4.320 -0.041 0.000 0.203 89 K C 2.449 179.169 176.600 0.200 0.000 1.052 89 K CA 0.315 56.599 56.287 -0.005 0.000 0.952 89 K CB -0.181 32.127 32.500 -0.321 0.000 0.729 89 K HN 0.252 nan 8.250 nan 0.000 0.446 90 L N 0.650 122.026 121.223 0.255 0.000 2.131 90 L HA -0.156 4.159 4.340 -0.041 0.000 0.210 90 L C 2.430 179.387 176.870 0.145 0.000 1.092 90 L CA 1.232 56.237 54.840 0.276 0.000 0.759 90 L CB -0.257 41.954 42.059 0.253 0.000 0.903 90 L HN 0.119 nan 8.230 nan 0.000 0.435 91 R N -0.716 119.879 120.500 0.159 0.000 2.090 91 R HA -0.164 4.151 4.340 -0.041 0.000 0.228 91 R C 2.297 178.615 176.300 0.030 0.000 1.110 91 R CA 0.984 57.170 56.100 0.143 0.000 0.973 91 R CB -0.211 30.199 30.300 0.183 0.000 0.869 91 R HN 0.222 nan 8.270 nan 0.000 0.440 92 Q N 0.638 120.471 119.800 0.054 0.000 2.096 92 Q HA -0.133 4.182 4.340 -0.041 0.000 0.204 92 Q C 1.149 177.146 176.000 -0.005 0.000 0.982 92 Q CA 1.542 57.366 55.803 0.035 0.000 0.850 92 Q CB -0.011 28.761 28.738 0.057 0.000 0.901 92 Q HN 0.093 nan 8.270 nan 0.000 0.422 93 N N -0.038 118.661 118.700 -0.002 0.000 2.230 93 N HA -0.004 4.711 4.740 -0.041 0.000 0.202 93 N C -0.775 174.600 175.510 -0.224 0.000 1.119 93 N CA 0.193 53.211 53.050 -0.053 0.000 0.851 93 N CB 0.365 38.879 38.487 0.045 0.000 0.990 93 N HN 0.151 nan 8.380 nan 0.000 0.497 94 K N 0.166 120.286 120.400 -0.467 0.000 3.117 94 K HA -0.200 4.096 4.320 -0.041 0.000 0.269 94 K C 0.360 176.544 176.600 -0.693 0.000 1.098 94 K CA 1.103 56.740 56.287 -1.082 0.000 0.785 94 K CB -2.147 29.968 32.500 -0.642 0.000 1.242 94 K HN 0.338 nan 8.250 nan 0.000 0.491 95 G N -0.944 107.648 108.800 -0.347 0.000 2.143 95 G HA2 -0.295 3.640 3.960 -0.041 0.000 0.248 95 G HA3 -0.295 3.640 3.960 -0.041 0.000 0.248 95 G C 0.076 174.891 174.900 -0.141 0.000 0.991 95 G CA 0.442 45.488 45.100 -0.091 0.000 0.689 95 G HN 1.328 nan 8.290 nan 0.000 0.522 96 V N -1.729 118.062 119.914 -0.204 0.000 2.383 96 V HA 0.697 4.792 4.120 -0.041 0.000 0.275 96 V C 1.466 177.314 176.094 -0.411 0.000 1.036 96 V CA -0.398 61.765 62.300 -0.229 0.000 0.889 96 V CB 1.636 33.355 31.823 -0.173 0.000 0.985 96 V HN 0.206 nan 8.190 nan 0.000 0.459 97 I N 3.332 123.663 120.570 -0.398 0.000 2.876 97 I HA 0.074 4.220 4.170 -0.041 0.000 0.264 97 I C 1.067 176.845 176.117 -0.565 0.000 1.204 97 I CA 0.239 61.183 61.300 -0.594 0.000 1.485 97 I CB 0.181 38.014 38.000 -0.278 0.000 1.103 97 I HN 0.822 nan 8.210 nan 0.000 0.446 98 N N 0.897 119.407 118.700 -0.317 0.000 2.431 98 N HA 0.329 5.044 4.740 -0.041 0.000 0.265 98 N C 0.571 176.002 175.510 -0.132 0.000 1.184 98 N CA 0.685 53.632 53.050 -0.172 0.000 0.943 98 N CB 0.928 39.353 38.487 -0.103 0.000 1.080 98 N HN 0.338 nan 8.380 nan 0.000 0.477 99 G N 1.360 110.146 108.800 -0.025 0.000 2.705 99 G HA2 -0.200 3.735 3.960 -0.041 0.000 0.193 99 G HA3 -0.200 3.735 3.960 -0.041 0.000 0.193 99 G C -0.219 174.861 174.900 0.299 0.000 1.015 99 G CA -0.635 44.527 45.100 0.103 0.000 0.743 99 G HN 0.358 nan 8.290 nan 0.000 0.476 100 F N 2.434 122.393 119.950 0.014 0.000 2.406 100 F HA 0.561 5.063 4.527 -0.042 0.000 0.327 100 F C -1.437 174.375 175.800 0.021 0.000 1.153 100 F CA -2.931 55.083 58.000 0.022 0.000 1.218 100 F CB -0.397 38.623 39.000 0.033 0.000 1.215 100 F HN -0.125 nan 8.300 nan 0.000 0.570 101 P HA 0.098 nan 4.420 nan 0.000 0.270 101 P C 0.476 177.848 177.300 0.119 0.000 1.223 101 P CA 0.086 63.256 63.100 0.116 0.000 0.785 101 P CB 0.443 32.184 31.700 0.068 0.000 0.923 102 S N 0.274 116.022 115.700 0.080 0.000 2.419 102 S HA -0.144 4.301 4.470 -0.041 0.000 0.233 102 S C 1.658 176.300 174.600 0.070 0.000 1.016 102 S CA 0.933 59.174 58.200 0.068 0.000 0.974 102 S CB -0.646 62.582 63.200 0.047 0.000 0.786 102 S HN 0.548 nan 8.310 nan 0.000 0.492 103 N N 0.952 119.692 118.700 0.067 0.000 2.171 103 N HA -0.024 4.691 4.740 -0.041 0.000 0.184 103 N C 1.651 177.211 175.510 0.084 0.000 1.021 103 N CA 0.898 53.986 53.050 0.062 0.000 0.854 103 N CB -0.162 38.352 38.487 0.046 0.000 0.994 103 N HN 0.251 nan 8.380 nan 0.000 0.426 104 L N 1.408 122.697 121.223 0.109 0.000 2.313 104 L HA 0.116 4.431 4.340 -0.041 0.000 0.214 104 L C 1.826 178.824 176.870 0.212 0.000 1.119 104 L CA 0.860 55.792 54.840 0.155 0.000 0.809 104 L CB -0.218 41.929 42.059 0.146 0.000 0.933 104 L HN 0.124 nan 8.230 nan 0.000 0.449 105 I N -0.936 119.743 120.570 0.181 0.000 2.406 105 I HA -0.201 3.944 4.170 -0.041 0.000 0.249 105 I C 2.276 178.454 176.117 0.101 0.000 1.122 105 I CA 0.720 62.103 61.300 0.139 0.000 1.431 105 I CB -0.150 37.903 38.000 0.088 0.000 1.087 105 I HN 0.171 nan 8.210 nan 0.000 0.424 106 K N 1.167 121.619 120.400 0.086 0.000 2.103 106 K HA -0.219 4.076 4.320 -0.041 0.000 0.204 106 K C 2.144 178.788 176.600 0.074 0.000 1.052 106 K CA 1.287 57.614 56.287 0.067 0.000 0.945 106 K CB -0.137 32.396 32.500 0.054 0.000 0.722 106 K HN 0.328 nan 8.250 nan 0.000 0.443 107 Q N -0.256 119.598 119.800 0.091 0.000 2.079 107 Q HA -0.112 4.203 4.340 -0.041 0.000 0.200 107 Q C 1.652 177.713 176.000 0.102 0.000 0.974 107 Q CA 1.656 57.512 55.803 0.088 0.000 0.840 107 Q CB -0.019 28.780 28.738 0.101 0.000 0.898 107 Q HN 0.126 nan 8.270 nan 0.000 0.430 108 V N 1.315 121.323 119.914 0.156 0.000 2.515 108 V HA -0.205 3.891 4.120 -0.041 0.000 0.250 108 V C 1.978 178.176 176.094 0.174 0.000 1.058 108 V CA 2.080 64.510 62.300 0.217 0.000 1.064 108 V CB -0.471 31.511 31.823 0.265 0.000 0.675 108 V HN 0.413 nan 8.190 nan 0.000 0.461 109 E N -0.108 120.161 120.200 0.114 0.000 2.106 109 E HA -0.145 4.180 4.350 -0.041 0.000 0.192 109 E C 2.201 178.845 176.600 0.074 0.000 0.984 109 E CA 1.012 57.462 56.400 0.084 0.000 0.806 109 E CB -0.109 29.624 29.700 0.056 0.000 0.750 109 E HN 0.493 nan 8.360 nan 0.000 0.458 110 L N 0.501 121.759 121.223 0.059 0.000 2.156 110 L HA -0.139 4.176 4.340 -0.041 0.000 0.208 110 L C 2.320 179.197 176.870 0.011 0.000 1.095 110 L CA 0.503 55.361 54.840 0.030 0.000 0.770 110 L CB -0.136 41.935 42.059 0.019 0.000 0.914 110 L HN 0.152 nan 8.230 nan 0.000 0.439 111 L N -0.401 120.835 121.223 0.022 0.000 1.994 111 L HA -0.250 4.065 4.340 -0.041 0.000 0.208 111 L C 2.239 179.200 176.870 0.151 0.000 1.071 111 L CA 1.335 56.160 54.840 -0.024 0.000 0.745 111 L CB -0.456 41.537 42.059 -0.111 0.000 0.892 111 L HN 0.273 nan 8.230 nan 0.000 0.431 112 D N -0.313 120.245 120.400 0.263 0.000 2.117 112 D HA -0.224 4.391 4.640 -0.041 0.000 0.197 112 D C 2.084 178.517 176.300 0.221 0.000 0.987 112 D CA 1.179 55.368 54.000 0.314 0.000 0.829 112 D CB -0.095 40.820 40.800 0.192 0.000 0.961 112 D HN 0.193 nan 8.370 nan 0.000 0.460 113 K N 0.469 120.936 120.400 0.112 0.000 2.147 113 K HA -0.054 4.241 4.320 -0.041 0.000 0.205 113 K C 2.065 178.677 176.600 0.020 0.000 1.049 113 K CA 0.884 57.207 56.287 0.060 0.000 0.936 113 K CB 0.112 32.631 32.500 0.031 0.000 0.722 113 K HN -0.089 nan 8.250 nan 0.000 0.446 114 S N 0.378 116.051 115.700 -0.045 0.000 2.399 114 S HA -0.103 4.342 4.470 -0.041 0.000 0.231 114 S C 1.386 175.839 174.600 -0.244 0.000 1.022 114 S CA 1.039 59.130 58.200 -0.182 0.000 0.983 114 S CB -0.269 62.749 63.200 -0.303 0.000 0.803 114 S HN 0.255 nan 8.310 nan 0.000 0.480 115 F N 2.506 122.420 119.950 -0.060 0.000 2.451 115 F HA 0.047 4.548 4.527 -0.043 0.000 0.299 115 F C 2.021 177.784 175.800 -0.061 0.000 1.101 115 F CA 0.236 58.195 58.000 -0.067 0.000 1.436 115 F CB -0.486 38.507 39.000 -0.012 0.000 1.074 115 F HN 0.188 nan 8.300 nan 0.000 0.553 116 N N 0.458 119.218 118.700 0.100 0.000 2.289 116 N HA -0.137 4.578 4.740 -0.041 0.000 0.184 116 N C 1.384 176.898 175.510 0.007 0.000 1.016 116 N CA 1.090 54.171 53.050 0.052 0.000 0.872 116 N CB -0.195 38.314 38.487 0.036 0.000 0.973 116 N HN 0.358 nan 8.380 nan 0.000 0.433 117 K N -0.277 120.091 120.400 -0.053 0.000 2.358 117 K HA 0.278 4.573 4.320 -0.041 0.000 0.197 117 K C 0.183 176.666 176.600 -0.195 0.000 1.025 117 K CA 0.128 56.365 56.287 -0.083 0.000 1.104 117 K CB 0.542 32.991 32.500 -0.084 0.000 0.855 117 K HN 0.047 nan 8.250 nan 0.000 0.531 118 M N 1.800 121.239 119.600 -0.268 0.000 2.023 118 M HA 0.289 4.744 4.480 -0.041 0.000 0.325 118 M C -1.120 175.166 176.300 -0.024 0.000 0.963 118 M CA -0.173 54.858 55.300 -0.448 0.000 0.928 118 M CB 1.327 33.502 32.600 -0.709 0.000 1.429 118 M HN -0.209 nan 8.290 nan 0.000 0.404 119 K N 1.103 121.546 120.400 0.072 0.000 2.501 119 K HA 0.383 4.679 4.320 -0.041 0.000 0.252 119 K C -0.584 176.133 176.600 0.196 0.000 0.934 119 K CA -0.712 55.662 56.287 0.145 0.000 0.797 119 K CB 2.912 35.478 32.500 0.110 0.000 1.270 119 K HN 0.399 nan 8.250 nan 0.000 0.431 120 T N 2.561 117.261 114.554 0.243 0.000 2.901 120 T HA 0.148 4.473 4.350 -0.041 0.000 0.301 120 T C -1.543 173.309 174.700 0.253 0.000 1.012 120 T CA -1.382 60.915 62.100 0.329 0.000 1.135 120 T CB 0.519 69.633 68.868 0.409 0.000 0.936 120 T HN 0.330 nan 8.240 nan 0.000 0.539 121 P HA 0.136 nan 4.420 nan 0.000 0.249 121 P C -0.181 177.239 177.300 0.200 0.000 1.229 121 P CA 0.364 63.579 63.100 0.191 0.000 0.788 121 P CB 0.128 31.918 31.700 0.150 0.000 1.072 122 E N -1.534 118.822 120.200 0.259 0.000 2.430 122 E HA 0.352 4.677 4.350 -0.041 0.000 0.279 122 E C -1.005 175.658 176.600 0.105 0.000 1.003 122 E CA -1.125 55.367 56.400 0.152 0.000 0.801 122 E CB 0.054 29.848 29.700 0.156 0.000 1.313 122 E HN -0.339 nan 8.360 nan 0.000 0.459 123 N N 1.212 119.890 118.700 -0.037 0.000 2.411 123 N HA 0.207 4.922 4.740 -0.041 0.000 0.265 123 N C -0.419 175.097 175.510 0.010 0.000 1.266 123 N CA 0.367 53.344 53.050 -0.122 0.000 0.889 123 N CB -0.045 38.070 38.487 -0.621 0.000 1.069 123 N HN 0.504 nan 8.380 nan 0.000 0.476 124 I N -1.773 118.908 120.570 0.185 0.000 2.828 124 I HA 0.531 4.676 4.170 -0.041 0.000 0.302 124 I C -0.636 175.568 176.117 0.144 0.000 1.101 124 I CA -1.106 60.246 61.300 0.088 0.000 1.031 124 I CB 1.892 39.904 38.000 0.020 0.000 1.231 124 I HN -0.050 nan 8.210 nan 0.000 0.427 125 M N 5.264 124.881 119.600 0.028 0.000 2.209 125 M HA 0.575 5.030 4.480 -0.041 0.000 0.355 125 M C -0.702 175.548 176.300 -0.084 0.000 1.171 125 M CA -0.332 54.905 55.300 -0.105 0.000 1.069 125 M CB 1.174 33.680 32.600 -0.156 0.000 1.622 125 M HN 0.590 nan 8.290 nan 0.000 0.459 126 L N 2.727 123.838 121.223 -0.185 0.000 2.323 126 L HA 0.701 5.017 4.340 -0.041 0.000 0.265 126 L C -1.188 175.505 176.870 -0.295 0.000 1.012 126 L CA -0.656 54.177 54.840 -0.010 0.000 0.820 126 L CB 2.096 44.260 42.059 0.175 0.000 1.334 126 L HN 0.480 nan 8.230 nan 0.000 0.427 127 F N 0.362 120.422 119.950 0.183 0.000 2.565 127 F HA 0.680 5.214 4.527 0.012 0.000 0.313 127 F C -0.109 175.706 175.800 0.026 0.000 1.091 127 F CA -0.669 57.385 58.000 0.091 0.000 0.915 127 F CB 2.134 41.262 39.000 0.213 0.000 1.208 127 F HN 0.258 nan 8.300 nan 0.000 0.453 128 R N 0.607 120.994 120.500 -0.188 0.000 2.604 128 R HA 0.654 4.970 4.340 -0.041 0.000 0.281 128 R C -0.875 174.892 176.300 -0.889 0.000 1.020 128 R CA -0.799 54.985 56.100 -0.526 0.000 0.899 128 R CB 2.199 32.365 30.300 -0.223 0.000 1.205 128 R HN 0.906 nan 8.270 nan 0.000 0.450 129 G N 1.737 109.824 108.800 -1.189 0.000 2.389 129 G HA2 0.454 4.389 3.960 -0.041 0.000 0.328 129 G HA3 0.454 4.389 3.960 -0.041 0.000 0.328 129 G C -1.060 173.599 174.900 -0.402 0.000 1.133 129 G CA -0.197 44.470 45.100 -0.722 0.000 0.891 129 G HN 0.537 nan 8.290 nan 0.000 0.485 130 D N -0.040 120.177 120.400 -0.305 0.000 2.661 130 D HA 0.274 4.889 4.640 -0.041 0.000 0.228 130 D C -0.992 175.253 176.300 -0.091 0.000 1.210 130 D CA -0.391 53.472 54.000 -0.229 0.000 0.826 130 D CB 2.874 43.395 40.800 -0.465 0.000 1.542 130 D HN 0.278 nan 8.370 nan 0.000 0.447 131 D N 0.327 120.724 120.400 -0.004 0.000 2.437 131 D HA 0.243 4.858 4.640 -0.041 0.000 0.259 131 D C -1.511 174.848 176.300 0.099 0.000 1.118 131 D CA -1.431 52.596 54.000 0.044 0.000 1.017 131 D CB 1.192 42.024 40.800 0.053 0.000 1.120 131 D HN -0.065 nan 8.370 nan 0.000 0.541 132 P HA -0.125 nan 4.420 nan 0.000 0.217 132 P C 0.994 178.408 177.300 0.189 0.000 1.148 132 P CA 1.435 64.624 63.100 0.149 0.000 0.828 132 P CB 0.112 31.903 31.700 0.150 0.000 0.783 133 A N -1.217 121.704 122.820 0.168 0.000 2.076 133 A HA -0.241 4.054 4.320 -0.041 0.000 0.220 133 A C 2.162 179.851 177.584 0.175 0.000 1.160 133 A CA 1.314 53.451 52.037 0.166 0.000 0.653 133 A CB -1.886 17.192 19.000 0.130 0.000 0.801 133 A HN 0.217 nan 8.150 nan 0.000 0.455 134 Y N 0.608 120.941 120.300 0.056 0.000 2.193 134 Y HA -0.192 4.335 4.550 -0.037 0.000 0.285 134 Y C 1.663 177.568 175.900 0.008 0.000 1.166 134 Y CA 1.991 60.102 58.100 0.018 0.000 1.181 134 Y CB -0.252 38.185 38.460 -0.038 0.000 0.976 134 Y HN 0.245 nan 8.280 nan 0.000 0.520 135 L N -0.140 121.035 121.223 -0.080 0.000 2.478 135 L HA 0.234 4.550 4.340 -0.041 0.000 0.223 135 L C 1.025 178.074 176.870 0.299 0.000 1.140 135 L CA 0.468 55.252 54.840 -0.093 0.000 0.842 135 L CB -0.699 41.166 42.059 -0.324 0.000 0.953 135 L HN 0.449 nan 8.230 nan 0.000 0.452 136 G N -1.110 107.863 108.800 0.288 0.000 2.340 136 G HA2 -0.117 3.818 3.960 -0.041 0.000 0.527 136 G HA3 -0.117 3.818 3.960 -0.041 0.000 0.527 136 G C 0.417 175.463 174.900 0.243 0.000 1.381 136 G CA -0.178 45.095 45.100 0.289 0.000 1.001 136 G HN -0.007 nan 8.290 nan 0.000 0.626 137 T N -1.631 113.002 114.554 0.132 0.000 2.833 137 T HA -0.114 4.211 4.350 -0.041 0.000 0.269 137 T C 1.886 176.605 174.700 0.033 0.000 1.054 137 T CA 2.139 64.286 62.100 0.078 0.000 1.135 137 T CB -0.216 68.678 68.868 0.042 0.000 0.869 137 T HN 0.952 nan 8.240 nan 0.000 0.466 138 E N 0.646 120.823 120.200 -0.039 0.000 2.418 138 E HA -0.065 4.260 4.350 -0.041 0.000 0.197 138 E C 1.074 177.445 176.600 -0.380 0.000 1.026 138 E CA 0.644 56.903 56.400 -0.236 0.000 0.862 138 E CB -0.469 29.009 29.700 -0.370 0.000 0.799 138 E HN 0.638 nan 8.360 nan 0.000 0.518 139 F N 0.986 120.966 119.950 0.049 0.000 2.731 139 F HA 0.217 4.721 4.527 -0.038 0.000 0.298 139 F C 2.546 178.383 175.800 0.063 0.000 1.106 139 F CA -0.072 57.967 58.000 0.065 0.000 1.329 139 F CB 0.044 39.100 39.000 0.094 0.000 1.100 139 F HN -0.027 nan 8.300 nan 0.000 0.592 140 Q N 1.197 121.110 119.800 0.189 0.000 2.112 140 Q HA -0.241 4.074 4.340 -0.041 0.000 0.206 140 Q C 0.510 176.571 176.000 0.100 0.000 0.987 140 Q CA 2.280 58.164 55.803 0.134 0.000 0.858 140 Q CB -0.207 28.588 28.738 0.094 0.000 0.905 140 Q HN 0.462 nan 8.270 nan 0.000 0.420 141 N N -1.686 117.056 118.700 0.071 0.000 2.235 141 N HA 0.067 4.783 4.740 -0.041 0.000 0.231 141 N C -0.024 175.514 175.510 0.046 0.000 1.177 141 N CA 0.523 53.603 53.050 0.050 0.000 0.874 141 N CB 1.215 39.719 38.487 0.028 0.000 1.097 141 N HN 0.243 nan 8.380 nan 0.000 0.518 142 T N -3.066 111.530 114.554 0.070 0.000 2.966 142 T HA 0.114 4.439 4.350 -0.041 0.000 0.254 142 T C 1.351 176.131 174.700 0.133 0.000 0.961 142 T CA -0.215 61.927 62.100 0.070 0.000 0.915 142 T CB -0.042 68.831 68.868 0.009 0.000 1.186 142 T HN -0.017 nan 8.240 nan 0.000 0.505 143 L N 1.061 122.399 121.223 0.192 0.000 2.093 143 L HA 0.447 4.762 4.340 -0.041 0.000 0.208 143 L C 0.397 177.350 176.870 0.138 0.000 1.085 143 L CA 1.395 56.366 54.840 0.219 0.000 0.755 143 L CB -0.338 41.858 42.059 0.228 0.000 0.904 143 L HN 0.346 nan 8.230 nan 0.000 0.435 144 L N 0.651 121.935 121.223 0.101 0.000 2.295 144 L HA 0.306 4.621 4.340 -0.041 0.000 0.285 144 L C -0.106 176.798 176.870 0.056 0.000 1.035 144 L CA -0.721 54.160 54.840 0.069 0.000 0.806 144 L CB 0.998 43.091 42.059 0.057 0.000 1.214 144 L HN 0.065 nan 8.230 nan 0.000 0.426 145 N N 0.624 119.351 118.700 0.045 0.000 2.444 145 N HA -0.000 4.715 4.740 -0.041 0.000 0.255 145 N C 1.109 176.636 175.510 0.028 0.000 1.255 145 N CA 0.137 53.208 53.050 0.034 0.000 0.933 145 N CB 1.334 39.837 38.487 0.028 0.000 1.143 145 N HN 0.687 nan 8.380 nan 0.000 0.453 146 S N 0.674 116.387 115.700 0.023 0.000 2.423 146 S HA -0.177 4.269 4.470 -0.041 0.000 0.231 146 S C 1.052 175.662 174.600 0.016 0.000 1.014 146 S CA 1.087 59.299 58.200 0.019 0.000 0.965 146 S CB -0.341 62.869 63.200 0.017 0.000 0.785 146 S HN 0.704 nan 8.310 nan 0.000 0.495 147 N N 1.084 119.793 118.700 0.014 0.000 2.461 147 N HA 0.254 4.969 4.740 -0.041 0.000 0.188 147 N C 1.272 176.787 175.510 0.008 0.000 1.134 147 N CA 0.776 53.832 53.050 0.010 0.000 0.878 147 N CB -0.510 37.982 38.487 0.008 0.000 0.972 147 N HN 0.650 nan 8.380 nan 0.000 0.456 148 G N -0.997 107.810 108.800 0.012 0.000 2.194 148 G HA2 -0.286 3.649 3.960 -0.041 0.000 0.236 148 G HA3 -0.286 3.649 3.960 -0.041 0.000 0.236 148 G C 0.204 175.107 174.900 0.006 0.000 0.987 148 G CA 0.434 45.540 45.100 0.010 0.000 0.635 148 G HN 0.814 nan 8.290 nan 0.000 0.520 149 T N -0.090 114.466 114.554 0.004 0.000 2.913 149 T HA 0.684 5.009 4.350 -0.041 0.000 0.287 149 T C 0.679 175.382 174.700 0.005 0.000 1.008 149 T CA -0.868 61.228 62.100 -0.005 0.000 1.067 149 T CB 1.753 70.615 68.868 -0.010 0.000 0.996 149 T HN 0.348 nan 8.240 nan 0.000 0.513 150 I N 3.192 123.756 120.570 -0.010 0.000 2.598 150 I HA 0.053 4.199 4.170 -0.041 0.000 0.284 150 I C 1.211 177.350 176.117 0.037 0.000 1.140 150 I CA -0.227 61.081 61.300 0.013 0.000 1.420 150 I CB -0.271 37.708 38.000 -0.035 0.000 1.387 150 I HN 0.831 nan 8.210 nan 0.000 0.553 151 N N 6.536 125.285 118.700 0.081 0.000 2.468 151 N HA -0.042 4.673 4.740 -0.041 0.000 0.265 151 N C 0.882 176.477 175.510 0.141 0.000 1.199 151 N CA -0.142 52.966 53.050 0.096 0.000 0.928 151 N CB 0.935 39.484 38.487 0.104 0.000 1.059 151 N HN 0.376 nan 8.380 nan 0.000 0.467 152 K N 2.625 123.097 120.400 0.121 0.000 2.097 152 K HA -0.056 4.239 4.320 -0.041 0.000 0.205 152 K C 1.605 178.334 176.600 0.215 0.000 1.050 152 K CA 1.212 57.603 56.287 0.173 0.000 0.938 152 K CB -0.462 32.106 32.500 0.114 0.000 0.718 152 K HN 0.569 nan 8.250 nan 0.000 0.442 153 T N 1.525 116.167 114.554 0.147 0.000 2.777 153 T HA -0.078 4.247 4.350 -0.041 0.000 0.266 153 T C 2.006 176.800 174.700 0.155 0.000 1.040 153 T CA 1.415 63.588 62.100 0.121 0.000 1.141 153 T CB -0.178 68.737 68.868 0.077 0.000 0.868 153 T HN 0.311 nan 8.240 nan 0.000 0.444 154 A N 1.148 124.087 122.820 0.198 0.000 1.933 154 A HA -0.024 4.272 4.320 -0.041 0.000 0.218 154 A C 1.994 179.793 177.584 0.358 0.000 1.175 154 A CA 1.286 53.504 52.037 0.302 0.000 0.628 154 A CB -0.939 18.249 19.000 0.312 0.000 0.814 154 A HN 0.489 nan 8.150 nan 0.000 0.444 155 F N 1.139 121.172 119.950 0.137 0.000 2.126 155 F HA -0.155 4.347 4.527 -0.041 0.000 0.299 155 F C 2.135 177.983 175.800 0.079 0.000 1.096 155 F CA 2.096 60.144 58.000 0.079 0.000 1.255 155 F CB -0.144 38.884 39.000 0.048 0.000 0.997 155 F HN 0.224 nan 8.300 nan 0.000 0.479 156 E N 0.579 120.728 120.200 -0.084 0.000 2.150 156 E HA -0.157 4.168 4.350 -0.041 0.000 0.193 156 E C 2.148 178.678 176.600 -0.117 0.000 0.985 156 E CA 0.867 57.146 56.400 -0.201 0.000 0.814 156 E CB -0.302 29.379 29.700 -0.031 0.000 0.752 156 E HN 0.429 nan 8.360 nan 0.000 0.466 157 K N 0.572 120.995 120.400 0.039 0.000 2.097 157 K HA 0.008 4.303 4.320 -0.041 0.000 0.205 157 K C 2.078 178.775 176.600 0.162 0.000 1.050 157 K CA 0.953 57.315 56.287 0.124 0.000 0.938 157 K CB -0.300 32.327 32.500 0.211 0.000 0.718 157 K HN 0.060 nan 8.250 nan 0.000 0.442 158 A N 2.001 124.880 122.820 0.099 0.000 1.902 158 A HA -0.160 4.135 4.320 -0.041 0.000 0.217 158 A C 2.118 179.645 177.584 -0.094 0.000 1.181 158 A CA 1.415 53.364 52.037 -0.146 0.000 0.623 158 A CB -0.259 18.538 19.000 -0.339 0.000 0.818 158 A HN 0.211 nan 8.150 nan 0.000 0.443 159 K N -0.389 119.869 120.400 -0.238 0.000 2.057 159 K HA -0.083 4.212 4.320 -0.041 0.000 0.207 159 K C 2.321 178.839 176.600 -0.137 0.000 1.049 159 K CA 1.127 57.276 56.287 -0.229 0.000 0.931 159 K CB -0.344 31.907 32.500 -0.415 0.000 0.714 159 K HN 0.441 nan 8.250 nan 0.000 0.440 160 A N 1.808 124.549 122.820 -0.131 0.000 1.933 160 A HA -0.216 4.079 4.320 -0.041 0.000 0.218 160 A C 2.057 179.554 177.584 -0.145 0.000 1.175 160 A CA 1.716 53.689 52.037 -0.107 0.000 0.628 160 A CB -0.321 18.631 19.000 -0.079 0.000 0.814 160 A HN 0.244 nan 8.150 nan 0.000 0.444 161 K N -2.239 118.033 120.400 -0.212 0.000 2.103 161 K HA -0.030 4.265 4.320 -0.041 0.000 0.204 161 K C 0.930 177.184 176.600 -0.576 0.000 1.052 161 K CA 1.498 57.511 56.287 -0.457 0.000 0.945 161 K CB -0.114 31.979 32.500 -0.680 0.000 0.722 161 K HN 0.422 nan 8.250 nan 0.000 0.443 162 F N -0.168 119.716 119.950 -0.109 0.000 2.740 162 F HA 0.215 4.719 4.527 -0.039 0.000 0.304 162 F C 0.138 175.857 175.800 -0.135 0.000 1.098 162 F CA -0.779 57.145 58.000 -0.126 0.000 1.258 162 F CB 0.121 39.044 39.000 -0.130 0.000 1.061 162 F HN -0.100 nan 8.300 nan 0.000 0.598 163 L N 1.973 123.214 121.223 0.031 0.000 2.513 163 L HA 0.109 4.424 4.340 -0.041 0.000 0.272 163 L C 0.906 177.743 176.870 -0.054 0.000 1.187 163 L CA 0.047 54.875 54.840 -0.019 0.000 0.895 163 L CB -0.502 41.536 42.059 -0.035 0.000 1.147 163 L HN 0.377 nan 8.230 nan 0.000 0.483 164 N N 1.571 120.206 118.700 -0.108 0.000 2.741 164 N HA -0.207 4.508 4.740 -0.041 0.000 0.250 164 N C -1.028 174.369 175.510 -0.188 0.000 1.115 164 N CA 1.098 54.080 53.050 -0.114 0.000 0.724 164 N CB -0.535 37.990 38.487 0.063 0.000 1.090 164 N HN 0.550 nan 8.380 nan 0.000 0.558 165 K N 0.224 120.439 120.400 -0.308 0.000 2.281 165 K HA 0.414 4.709 4.320 -0.041 0.000 0.242 165 K C -0.405 176.050 176.600 -0.241 0.000 0.971 165 K CA -0.626 55.558 56.287 -0.172 0.000 0.834 165 K CB 0.913 33.375 32.500 -0.062 0.000 1.181 165 K HN 0.046 nan 8.250 nan 0.000 0.435 166 D N 1.164 121.520 120.400 -0.072 0.000 2.253 166 D HA 0.293 4.909 4.640 -0.041 0.000 0.249 166 D C -0.209 175.986 176.300 -0.176 0.000 1.049 166 D CA -0.202 53.747 54.000 -0.084 0.000 0.929 166 D CB 1.476 42.265 40.800 -0.019 0.000 1.176 166 D HN 0.245 nan 8.370 nan 0.000 0.437 167 R N 1.321 121.598 120.500 -0.373 0.000 2.574 167 R HA 0.433 4.748 4.340 -0.041 0.000 0.288 167 R C -1.676 174.264 176.300 -0.600 0.000 1.004 167 R CA -0.812 54.997 56.100 -0.486 0.000 0.895 167 R CB 1.087 30.984 30.300 -0.671 0.000 1.191 167 R HN 0.271 nan 8.270 nan 0.000 0.444 168 L N 3.037 123.995 121.223 -0.442 0.000 2.295 168 L HA 0.509 4.825 4.340 -0.041 0.000 0.285 168 L C -0.961 175.617 176.870 -0.488 0.000 1.035 168 L CA -0.156 54.382 54.840 -0.504 0.000 0.806 168 L CB 1.528 43.249 42.059 -0.564 0.000 1.214 168 L HN 0.652 nan 8.230 nan 0.000 0.426 169 E N 3.141 123.105 120.200 -0.393 0.000 2.145 169 E HA 0.238 4.563 4.350 -0.041 0.000 0.270 169 E C -0.510 175.944 176.600 -0.244 0.000 0.906 169 E CA -0.129 56.147 56.400 -0.205 0.000 0.761 169 E CB 0.791 30.515 29.700 0.040 0.000 1.116 169 E HN 0.556 nan 8.360 nan 0.000 0.408 170 Y N 2.186 122.480 120.300 -0.011 0.000 2.337 170 Y HA 0.205 4.730 4.550 -0.041 0.000 0.293 170 Y C 1.509 177.392 175.900 -0.027 0.000 1.123 170 Y CA 1.122 59.225 58.100 0.006 0.000 1.201 170 Y CB -0.169 38.319 38.460 0.047 0.000 1.011 170 Y HN 0.568 nan 8.280 nan 0.000 0.545 171 G N -1.484 107.410 108.800 0.157 0.000 2.599 171 G HA2 0.212 4.147 3.960 -0.041 0.000 0.264 171 G HA3 0.212 4.147 3.960 -0.041 0.000 0.264 171 G C -1.088 173.816 174.900 0.007 0.000 1.200 171 G CA -0.527 44.645 45.100 0.120 0.000 0.896 171 G HN 0.085 nan 8.290 nan 0.000 0.536 172 Y N -1.089 119.295 120.300 0.140 0.000 2.357 172 Y HA 0.346 4.870 4.550 -0.043 0.000 0.340 172 Y C 0.890 176.869 175.900 0.130 0.000 1.260 172 Y CA 0.210 58.354 58.100 0.074 0.000 1.425 172 Y CB 0.802 39.232 38.460 -0.050 0.000 1.326 172 Y HN 0.138 nan 8.280 nan 0.000 0.580 173 I N 2.160 122.867 120.570 0.229 0.000 2.382 173 I HA 0.217 4.362 4.170 -0.041 0.000 0.285 173 I C -0.530 175.697 176.117 0.184 0.000 1.007 173 I CA -0.688 60.703 61.300 0.152 0.000 1.142 173 I CB 1.123 39.112 38.000 -0.019 0.000 1.289 173 I HN 0.571 nan 8.210 nan 0.000 0.453 174 S N 4.057 119.893 115.700 0.227 0.000 2.565 174 S HA 0.725 5.171 4.470 -0.041 0.000 0.274 174 S C 0.053 174.778 174.600 0.209 0.000 1.309 174 S CA -0.392 57.947 58.200 0.233 0.000 1.043 174 S CB 1.442 64.787 63.200 0.241 0.000 0.939 174 S HN 0.742 nan 8.310 nan 0.000 0.504 175 T N -1.094 113.606 114.554 0.244 0.000 2.778 175 T HA 0.741 5.066 4.350 -0.041 0.000 0.293 175 T C -0.519 174.397 174.700 0.360 0.000 1.144 175 T CA -0.771 61.508 62.100 0.298 0.000 1.010 175 T CB 1.415 70.450 68.868 0.278 0.000 1.325 175 T HN 0.809 nan 8.240 nan 0.000 0.515 176 S N -1.046 114.923 115.700 0.449 0.000 2.570 176 S HA 0.554 4.999 4.470 -0.041 0.000 0.286 176 S C 0.714 175.574 174.600 0.432 0.000 1.099 176 S CA -0.979 57.454 58.200 0.387 0.000 0.913 176 S CB 1.167 64.549 63.200 0.305 0.000 1.085 176 S HN 0.709 nan 8.310 nan 0.000 0.480 177 L N 2.159 123.588 121.223 0.342 0.000 2.362 177 L HA 0.142 4.457 4.340 -0.041 0.000 0.219 177 L C 0.540 177.656 176.870 0.409 0.000 1.134 177 L CA 0.898 55.953 54.840 0.358 0.000 0.807 177 L CB -0.252 41.905 42.059 0.165 0.000 0.927 177 L HN 0.510 nan 8.230 nan 0.000 0.447 178 M N -1.943 117.794 119.600 0.228 0.000 2.667 178 M HA 0.237 4.692 4.480 -0.041 0.000 0.286 178 M C -0.552 175.527 176.300 -0.368 0.000 1.270 178 M CA -0.730 54.499 55.300 -0.119 0.000 0.826 178 M CB 1.595 34.132 32.600 -0.104 0.000 1.743 178 M HN -0.292 nan 8.290 nan 0.000 0.460 179 N N 2.020 120.234 118.700 -0.811 0.000 2.895 179 N HA 0.271 4.986 4.740 -0.041 0.000 0.277 179 N C -0.979 174.377 175.510 -0.258 0.000 1.185 179 N CA -0.284 52.499 53.050 -0.445 0.000 1.106 179 N CB -0.246 37.924 38.487 -0.529 0.000 1.422 179 N HN 0.526 nan 8.380 nan 0.000 0.521 180 V N 0.726 120.396 119.914 -0.406 0.000 3.133 180 V HA 0.204 4.299 4.120 -0.041 0.000 0.305 180 V C 1.583 177.438 176.094 -0.398 0.000 1.084 180 V CA 0.034 62.065 62.300 -0.449 0.000 1.089 180 V CB 0.631 32.126 31.823 -0.548 0.000 1.073 180 V HN 0.514 nan 8.190 nan 0.000 0.477 181 S N 1.458 117.003 115.700 -0.258 0.000 2.419 181 S HA -0.127 4.318 4.470 -0.041 0.000 0.233 181 S C 1.862 176.379 174.600 -0.138 0.000 1.016 181 S CA 1.118 59.225 58.200 -0.154 0.000 0.974 181 S CB -0.911 62.224 63.200 -0.108 0.000 0.786 181 S HN 1.598 nan 8.310 nan 0.000 0.492 182 A N 0.705 123.386 122.820 -0.231 0.000 2.125 182 A HA 0.122 4.418 4.320 -0.041 0.000 0.219 182 A C 1.576 179.208 177.584 0.080 0.000 1.156 182 A CA 1.016 52.980 52.037 -0.120 0.000 0.671 182 A CB -0.795 18.108 19.000 -0.161 0.000 0.794 182 A HN 0.559 nan 8.150 nan 0.000 0.459 183 F N -0.727 119.213 119.950 -0.017 0.000 2.754 183 F HA 0.281 4.776 4.527 -0.053 0.000 0.297 183 F C 2.477 178.262 175.800 -0.025 0.000 1.122 183 F CA -0.497 57.491 58.000 -0.019 0.000 1.400 183 F CB -1.072 37.916 39.000 -0.021 0.000 1.117 183 F HN 0.249 nan 8.300 nan 0.000 0.587 184 A N 0.570 123.470 122.820 0.133 0.000 1.948 184 A HA -0.127 4.169 4.320 -0.041 0.000 0.220 184 A C 2.554 180.169 177.584 0.051 0.000 1.177 184 A CA 1.999 54.075 52.037 0.065 0.000 0.636 184 A CB -1.364 17.649 19.000 0.021 0.000 0.815 184 A HN 0.377 nan 8.150 nan 0.000 0.449 185 G N -1.309 107.525 108.800 0.056 0.000 2.777 185 G HA2 0.084 4.019 3.960 -0.041 0.000 0.211 185 G HA3 0.084 4.019 3.960 -0.041 0.000 0.211 185 G C 0.781 175.703 174.900 0.037 0.000 1.149 185 G CA -0.437 44.687 45.100 0.039 0.000 0.785 185 G HN 0.330 nan 8.290 nan 0.000 0.536 186 R N 0.782 121.311 120.500 0.048 0.000 2.389 186 R HA 0.151 4.466 4.340 -0.041 0.000 0.295 186 R C -1.622 174.674 176.300 -0.007 0.000 1.075 186 R CA -1.616 54.494 56.100 0.016 0.000 1.005 186 R CB 1.267 31.562 30.300 -0.007 0.000 0.987 186 R HN 0.101 nan 8.270 nan 0.000 0.452 187 P HA 0.017 nan 4.420 nan 0.000 0.233 187 P C 0.134 177.414 177.300 -0.033 0.000 1.167 187 P CA 0.989 64.084 63.100 -0.010 0.000 0.770 187 P CB 0.523 32.232 31.700 0.015 0.000 0.837 188 I N 0.623 121.150 120.570 -0.072 0.000 2.466 188 I HA 0.319 4.465 4.170 -0.041 0.000 0.289 188 I C -0.287 175.709 176.117 -0.202 0.000 1.026 188 I CA -1.022 60.206 61.300 -0.120 0.000 1.078 188 I CB 2.371 40.294 38.000 -0.129 0.000 1.249 188 I HN -0.299 nan 8.210 nan 0.000 0.429 189 I N 4.691 125.148 120.570 -0.188 0.000 2.406 189 I HA 0.370 4.516 4.170 -0.041 0.000 0.290 189 I C -0.098 175.849 176.117 -0.283 0.000 0.999 189 I CA -0.351 60.813 61.300 -0.226 0.000 1.124 189 I CB 1.799 39.744 38.000 -0.092 0.000 1.289 189 I HN 0.485 nan 8.210 nan 0.000 0.441 190 T N 6.512 120.806 114.554 -0.433 0.000 2.794 190 T HA 0.406 4.731 4.350 -0.041 0.000 0.280 190 T C 0.036 174.339 174.700 -0.661 0.000 0.987 190 T CA -0.773 60.947 62.100 -0.634 0.000 0.993 190 T CB 1.365 69.640 68.868 -0.989 0.000 0.939 190 T HN 0.341 nan 8.240 nan 0.000 0.449 191 K N 2.921 122.946 120.400 -0.625 0.000 2.334 191 K HA 0.411 4.706 4.320 -0.041 0.000 0.265 191 K C -1.075 175.136 176.600 -0.647 0.000 1.039 191 K CA -0.514 55.376 56.287 -0.662 0.000 0.920 191 K CB 0.814 33.040 32.500 -0.457 0.000 1.160 191 K HN 0.384 nan 8.250 nan 0.000 0.451 192 F N 2.124 121.810 119.950 -0.439 0.000 2.404 192 F HA 0.266 4.770 4.527 -0.040 0.000 0.345 192 F C 0.631 176.217 175.800 -0.356 0.000 1.110 192 F CA -0.670 57.121 58.000 -0.349 0.000 1.130 192 F CB 1.069 39.895 39.000 -0.289 0.000 1.129 192 F HN 0.151 nan 8.300 nan 0.000 0.500 193 K N 2.852 123.142 120.400 -0.184 0.000 2.264 193 K HA 0.531 4.826 4.320 -0.041 0.000 0.277 193 K C -1.174 175.329 176.600 -0.162 0.000 1.067 193 K CA -0.403 55.575 56.287 -0.516 0.000 0.900 193 K CB 1.272 33.145 32.500 -1.046 0.000 1.124 193 K HN 0.334 nan 8.250 nan 0.000 0.469 194 V N 3.102 123.075 119.914 0.099 0.000 2.378 194 V HA 0.387 4.482 4.120 -0.041 0.000 0.288 194 V C 0.055 176.356 176.094 0.345 0.000 1.016 194 V CA -1.011 61.405 62.300 0.193 0.000 0.840 194 V CB 1.332 33.235 31.823 0.133 0.000 0.994 194 V HN 0.878 nan 8.190 nan 0.000 0.431 195 A N 4.383 127.375 122.820 0.287 0.000 2.351 195 A HA 0.482 4.777 4.320 -0.041 0.000 0.257 195 A C 0.357 178.014 177.584 0.122 0.000 1.087 195 A CA -0.385 51.770 52.037 0.197 0.000 0.798 195 A CB 0.266 19.355 19.000 0.148 0.000 1.033 195 A HN 0.891 nan 8.150 nan 0.000 0.488 196 K N 0.388 120.827 120.400 0.064 0.000 2.524 196 K HA 0.262 4.557 4.320 -0.041 0.000 0.279 196 K C 1.167 177.815 176.600 0.081 0.000 0.993 196 K CA 1.299 57.634 56.287 0.079 0.000 1.030 196 K CB -0.189 32.331 32.500 0.034 0.000 0.891 196 K HN 1.717 nan 8.250 nan 0.000 0.488 197 G N 1.814 110.673 108.800 0.099 0.000 2.199 197 G HA2 -0.288 3.647 3.960 -0.041 0.000 0.254 197 G HA3 -0.288 3.647 3.960 -0.041 0.000 0.254 197 G C 0.168 175.119 174.900 0.086 0.000 0.982 197 G CA 0.314 45.464 45.100 0.084 0.000 0.632 197 G HN 0.730 nan 8.290 nan 0.000 0.529 198 S N 0.372 116.131 115.700 0.098 0.000 2.576 198 S HA 0.493 4.938 4.470 -0.041 0.000 0.276 198 S C 0.706 175.366 174.600 0.100 0.000 1.339 198 S CA -0.124 58.125 58.200 0.082 0.000 1.039 198 S CB 0.417 63.666 63.200 0.081 0.000 0.902 198 S HN 0.381 nan 8.310 nan 0.000 0.516 199 K N 2.242 122.680 120.400 0.062 0.000 2.412 199 K HA 0.461 4.757 4.320 -0.041 0.000 0.284 199 K C -0.458 176.230 176.600 0.147 0.000 1.046 199 K CA 0.157 56.506 56.287 0.104 0.000 0.999 199 K CB 0.569 33.051 32.500 -0.031 0.000 0.941 199 K HN 0.579 nan 8.250 nan 0.000 0.474 200 A N 2.149 125.151 122.820 0.304 0.000 2.547 200 A HA 0.591 4.887 4.320 -0.041 0.000 0.298 200 A C -0.795 176.998 177.584 0.348 0.000 1.062 200 A CA -0.610 51.639 52.037 0.354 0.000 0.748 200 A CB 1.510 20.686 19.000 0.293 0.000 1.288 200 A HN 0.682 nan 8.150 nan 0.000 0.396 201 G N 0.339 109.347 108.800 0.346 0.000 2.530 201 G HA2 0.530 4.465 3.960 -0.041 0.000 0.316 201 G HA3 0.530 4.465 3.960 -0.041 0.000 0.316 201 G C -1.246 173.886 174.900 0.387 0.000 1.298 201 G CA -0.486 44.744 45.100 0.216 0.000 0.948 201 G HN 0.927 nan 8.290 nan 0.000 0.486 202 Y N 4.242 124.797 120.300 0.425 0.000 2.504 202 Y HA 0.366 4.889 4.550 -0.045 0.000 0.351 202 Y C 1.318 177.366 175.900 0.247 0.000 0.988 202 Y CA -0.941 57.340 58.100 0.302 0.000 1.239 202 Y CB 0.726 39.324 38.460 0.230 0.000 1.128 202 Y HN 0.514 nan 8.280 nan 0.000 0.525 203 I N 0.470 120.950 120.570 -0.150 0.000 3.941 203 I HA 0.236 4.381 4.170 -0.041 0.000 0.335 203 I C 0.640 176.551 176.117 -0.343 0.000 1.402 203 I CA -0.031 61.179 61.300 -0.151 0.000 1.112 203 I CB 0.292 38.275 38.000 -0.028 0.000 1.043 203 I HN 0.324 nan 8.210 nan 0.000 0.395 204 D N 3.447 123.450 120.400 -0.662 0.000 2.104 204 D HA -0.104 4.511 4.640 -0.041 0.000 0.194 204 D C -0.451 175.614 176.300 -0.392 0.000 0.994 204 D CA 1.771 55.456 54.000 -0.525 0.000 0.830 204 D CB -1.366 39.044 40.800 -0.650 0.000 0.959 204 D HN 0.365 nan 8.370 nan 0.000 0.452 205 P HA 0.007 nan 4.420 nan 0.000 0.230 205 P C 1.165 178.221 177.300 -0.406 0.000 1.158 205 P CA 0.738 63.538 63.100 -0.501 0.000 0.769 205 P CB 0.070 31.210 31.700 -0.934 0.000 0.807 206 I N -2.704 117.667 120.570 -0.332 0.000 2.731 206 I HA 0.025 4.170 4.170 -0.041 0.000 0.260 206 I C 0.898 176.956 176.117 -0.098 0.000 1.138 206 I CA 0.605 61.822 61.300 -0.138 0.000 1.461 206 I CB 0.165 38.144 38.000 -0.034 0.000 1.128 206 I HN -0.136 nan 8.210 nan 0.000 0.438 207 S N -0.336 115.290 115.700 -0.124 0.000 2.603 207 S HA 0.593 5.038 4.470 -0.041 0.000 0.274 207 S C 0.329 174.822 174.600 -0.179 0.000 1.168 207 S CA -0.333 57.800 58.200 -0.112 0.000 0.963 207 S CB 1.661 64.877 63.200 0.027 0.000 1.078 207 S HN 0.162 nan 8.310 nan 0.000 0.477 208 A N 3.662 126.289 122.820 -0.323 0.000 2.168 208 A HA 0.188 4.483 4.320 -0.041 0.000 0.215 208 A C 0.950 178.362 177.584 -0.287 0.000 1.152 208 A CA 0.879 52.719 52.037 -0.329 0.000 0.716 208 A CB -0.649 18.116 19.000 -0.391 0.000 0.794 208 A HN 0.772 nan 8.150 nan 0.000 0.465 209 F N 0.384 120.304 119.950 -0.049 0.000 2.699 209 F HA 0.269 4.771 4.527 -0.043 0.000 0.298 209 F C 1.644 177.418 175.800 -0.044 0.000 1.154 209 F CA -0.292 57.680 58.000 -0.046 0.000 1.457 209 F CB -0.776 38.195 39.000 -0.048 0.000 1.106 209 F HN 0.187 nan 8.300 nan 0.000 0.585 210 A N 0.540 123.408 122.820 0.079 0.000 2.425 210 A HA 0.495 4.790 4.320 -0.041 0.000 0.242 210 A C 1.099 178.693 177.584 0.016 0.000 1.077 210 A CA 0.151 52.209 52.037 0.034 0.000 0.781 210 A CB -0.383 18.591 19.000 -0.044 0.000 1.020 210 A HN 0.308 nan 8.150 nan 0.000 0.494 211 G N -0.292 108.528 108.800 0.034 0.000 2.634 211 G HA2 0.409 4.344 3.960 -0.041 0.000 0.255 211 G HA3 0.409 4.344 3.960 -0.041 0.000 0.255 211 G C 0.158 175.046 174.900 -0.020 0.000 1.205 211 G CA -0.422 44.691 45.100 0.021 0.000 0.884 211 G HN 0.942 nan 8.290 nan 0.000 0.549 212 Q N -0.324 119.446 119.800 -0.049 0.000 2.247 212 Q HA 0.088 4.404 4.340 -0.041 0.000 0.288 212 Q C 0.503 176.497 176.000 -0.010 0.000 1.079 212 Q CA 0.053 55.822 55.803 -0.057 0.000 0.932 212 Q CB -0.151 28.524 28.738 -0.104 0.000 1.133 212 Q HN 0.476 nan 8.270 nan 0.000 0.377 213 L N 3.012 124.252 121.223 0.028 0.000 3.678 213 L HA -0.268 4.048 4.340 -0.041 0.000 0.425 213 L C 0.155 177.129 176.870 0.174 0.000 1.240 213 L CA 0.487 55.424 54.840 0.161 0.000 0.876 213 L CB -1.482 40.675 42.059 0.163 0.000 1.766 213 L HN 0.715 nan 8.230 nan 0.000 0.917 214 E N 1.269 121.491 120.200 0.037 0.000 2.344 214 E HA 0.286 4.611 4.350 -0.041 0.000 0.270 214 E C 0.032 176.727 176.600 0.158 0.000 1.021 214 E CA -0.410 56.051 56.400 0.102 0.000 0.887 214 E CB 0.593 30.329 29.700 0.059 0.000 0.997 214 E HN 0.147 nan 8.360 nan 0.000 0.429 215 M N 5.206 124.965 119.600 0.265 0.000 2.181 215 M HA 0.266 4.721 4.480 -0.041 0.000 0.323 215 M C -0.812 175.649 176.300 0.269 0.000 1.004 215 M CA -1.022 54.466 55.300 0.314 0.000 0.941 215 M CB 1.024 33.846 32.600 0.371 0.000 1.579 215 M HN 0.499 nan 8.290 nan 0.000 0.427 216 L N 4.937 126.325 121.223 0.275 0.000 2.312 216 L HA 0.620 4.935 4.340 -0.041 0.000 0.281 216 L C -1.199 175.911 176.870 0.401 0.000 1.070 216 L CA -0.099 54.925 54.840 0.307 0.000 0.805 216 L CB 0.833 43.054 42.059 0.270 0.000 1.174 216 L HN 0.639 nan 8.230 nan 0.000 0.434 217 L N 6.265 127.640 121.223 0.254 0.000 2.334 217 L HA 0.632 4.947 4.340 -0.041 0.000 0.273 217 L C -2.128 174.644 176.870 -0.164 0.000 1.013 217 L CA -2.022 52.828 54.840 0.017 0.000 0.816 217 L CB 1.805 43.808 42.059 -0.094 0.000 1.278 217 L HN 0.511 nan 8.230 nan 0.000 0.431 218 P HA 0.091 nan 4.420 nan 0.000 0.272 218 P C -1.046 176.055 177.300 -0.332 0.000 1.230 218 P CA -0.504 62.146 63.100 -0.750 0.000 0.788 218 P CB 0.514 31.635 31.700 -0.965 0.000 0.949 219 R N 1.137 121.360 120.500 -0.462 0.000 2.679 219 R HA 0.110 4.425 4.340 -0.041 0.000 0.269 219 R C 0.608 176.814 176.300 -0.157 0.000 1.076 219 R CA -0.275 55.542 56.100 -0.471 0.000 1.160 219 R CB -0.321 29.463 30.300 -0.859 0.000 1.054 219 R HN 0.654 nan 8.270 nan 0.000 0.507 220 H N -0.677 118.272 119.070 -0.201 0.000 2.862 220 H HA -0.132 4.399 4.556 -0.041 0.000 0.290 220 H C -1.097 174.133 175.328 -0.164 0.000 1.211 220 H CA 0.865 56.815 56.048 -0.163 0.000 1.140 220 H CB -0.775 28.928 29.762 -0.097 0.000 1.341 220 H HN 0.715 nan 8.280 nan 0.000 0.392 221 S N 0.533 116.124 115.700 -0.182 0.000 2.584 221 S HA 0.355 4.800 4.470 -0.041 0.000 0.273 221 S C 0.459 174.945 174.600 -0.189 0.000 1.311 221 S CA -0.156 57.953 58.200 -0.153 0.000 1.034 221 S CB 1.891 65.019 63.200 -0.121 0.000 0.939 221 S HN 0.349 nan 8.310 nan 0.000 0.513 222 T N 3.173 117.637 114.554 -0.151 0.000 2.823 222 T HA 0.602 4.928 4.350 -0.041 0.000 0.279 222 T C -0.976 173.709 174.700 -0.025 0.000 0.998 222 T CA -0.460 61.528 62.100 -0.187 0.000 0.994 222 T CB 0.498 69.258 68.868 -0.180 0.000 0.960 222 T HN 0.578 nan 8.240 nan 0.000 0.448 223 Y N -0.377 119.904 120.300 -0.031 0.000 2.576 223 Y HA 0.649 5.177 4.550 -0.036 0.000 0.346 223 Y C -0.509 175.448 175.900 0.095 0.000 1.018 223 Y CA -1.412 56.716 58.100 0.047 0.000 1.050 223 Y CB 1.217 39.740 38.460 0.105 0.000 1.280 223 Y HN 0.616 nan 8.280 nan 0.000 0.474 224 H N 3.132 122.318 119.070 0.192 0.000 2.476 224 H HA 0.457 4.988 4.556 -0.043 0.000 0.328 224 H C -1.139 174.288 175.328 0.165 0.000 1.073 224 H CA -0.736 55.377 56.048 0.108 0.000 1.229 224 H CB 1.256 31.054 29.762 0.060 0.000 1.432 224 H HN 0.835 nan 8.280 nan 0.000 0.477 225 I N 5.919 126.356 120.570 -0.222 0.000 2.363 225 I HA -0.075 4.070 4.170 -0.041 0.000 0.292 225 I C 0.834 176.874 176.117 -0.128 0.000 1.075 225 I CA -0.082 61.167 61.300 -0.086 0.000 1.333 225 I CB 0.705 38.684 38.000 -0.035 0.000 1.415 225 I HN 0.628 nan 8.210 nan 0.000 0.502 226 D N 4.586 125.003 120.400 0.028 0.000 2.201 226 D HA 0.039 4.654 4.640 -0.041 0.000 0.209 226 D C -0.192 176.129 176.300 0.035 0.000 0.961 226 D CA 1.080 55.131 54.000 0.085 0.000 0.861 226 D CB 0.261 41.112 40.800 0.084 0.000 0.997 226 D HN 0.568 nan 8.370 nan 0.000 0.486 227 D N -0.839 119.565 120.400 0.007 0.000 2.753 227 D HA 0.459 5.074 4.640 -0.041 0.000 0.224 227 D C -0.666 175.643 176.300 0.015 0.000 1.213 227 D CA -0.395 53.612 54.000 0.013 0.000 0.833 227 D CB 2.377 43.184 40.800 0.011 0.000 1.607 227 D HN -0.220 nan 8.370 nan 0.000 0.463 228 M N 1.429 121.060 119.600 0.051 0.000 2.271 228 M HA 0.505 4.960 4.480 -0.041 0.000 0.285 228 M C -1.181 175.264 176.300 0.242 0.000 1.059 228 M CA -0.671 54.697 55.300 0.113 0.000 0.940 228 M CB 2.513 35.164 32.600 0.086 0.000 1.636 228 M HN 0.463 nan 8.290 nan 0.000 0.460 229 R N 2.243 122.883 120.500 0.234 0.000 2.774 229 R HA 0.834 5.149 4.340 -0.041 0.000 0.272 229 R C -1.842 174.419 176.300 -0.065 0.000 1.000 229 R CA -1.017 55.196 56.100 0.189 0.000 0.906 229 R CB 1.567 31.914 30.300 0.079 0.000 1.227 229 R HN 0.628 nan 8.270 nan 0.000 0.468 230 L N 2.264 123.285 121.223 -0.336 0.000 2.371 230 L HA 0.302 4.617 4.340 -0.041 0.000 0.272 230 L C 0.660 177.415 176.870 -0.191 0.000 1.124 230 L CA -0.595 53.991 54.840 -0.424 0.000 0.816 230 L CB 1.640 43.351 42.059 -0.579 0.000 1.129 230 L HN 0.958 nan 8.230 nan 0.000 0.448 231 S N 0.559 116.172 115.700 -0.146 0.000 2.596 231 S HA 0.008 4.453 4.470 -0.041 0.000 0.260 231 S C 1.268 175.821 174.600 -0.079 0.000 1.336 231 S CA -0.150 57.999 58.200 -0.085 0.000 0.993 231 S CB 1.142 64.304 63.200 -0.064 0.000 0.923 231 S HN 0.750 nan 8.310 nan 0.000 0.567 232 S N 0.353 116.022 115.700 -0.051 0.000 2.402 232 S HA -0.169 4.276 4.470 -0.041 0.000 0.229 232 S C 1.170 175.745 174.600 -0.042 0.000 1.021 232 S CA 1.066 59.241 58.200 -0.042 0.000 0.974 232 S CB -0.872 62.312 63.200 -0.027 0.000 0.800 232 S HN 0.920 nan 8.310 nan 0.000 0.484 233 D N 0.414 120.789 120.400 -0.041 0.000 2.349 233 D HA 0.226 4.842 4.640 -0.041 0.000 0.215 233 D C 1.439 177.711 176.300 -0.046 0.000 1.016 233 D CA 0.645 54.623 54.000 -0.036 0.000 0.870 233 D CB -0.755 40.029 40.800 -0.027 0.000 0.917 233 D HN 0.631 nan 8.370 nan 0.000 0.524 234 G N 0.679 109.437 108.800 -0.069 0.000 2.148 234 G HA2 -0.350 3.585 3.960 -0.041 0.000 0.254 234 G HA3 -0.350 3.585 3.960 -0.041 0.000 0.254 234 G C 0.907 175.759 174.900 -0.081 0.000 0.981 234 G CA 0.485 45.530 45.100 -0.092 0.000 0.670 234 G HN 0.469 nan 8.290 nan 0.000 0.528 235 K N -0.679 119.684 120.400 -0.061 0.000 2.353 235 K HA 0.204 4.500 4.320 -0.041 0.000 0.195 235 K C 0.912 177.487 176.600 -0.042 0.000 1.031 235 K CA 0.322 56.584 56.287 -0.040 0.000 1.079 235 K CB 0.522 33.008 32.500 -0.024 0.000 0.857 235 K HN 0.522 nan 8.250 nan 0.000 0.535 236 Q N 0.453 120.215 119.800 -0.064 0.000 2.421 236 Q HA 0.446 4.761 4.340 -0.041 0.000 0.280 236 Q C -1.075 174.870 176.000 -0.092 0.000 1.085 236 Q CA -0.655 55.112 55.803 -0.059 0.000 0.807 236 Q CB 2.817 31.528 28.738 -0.044 0.000 1.405 236 Q HN 0.032 nan 8.270 nan 0.000 0.419 237 I N 2.423 122.956 120.570 -0.062 0.000 2.331 237 I HA 0.279 4.424 4.170 -0.041 0.000 0.292 237 I C -0.565 175.529 176.117 -0.037 0.000 0.998 237 I CA -0.705 60.574 61.300 -0.035 0.000 1.267 237 I CB 0.908 38.953 38.000 0.074 0.000 1.386 237 I HN 0.350 nan 8.210 nan 0.000 0.476 238 I N 7.697 128.251 120.570 -0.028 0.000 2.312 238 I HA 0.389 4.534 4.170 -0.041 0.000 0.290 238 I C 0.091 176.181 176.117 -0.044 0.000 1.008 238 I CA -0.398 60.875 61.300 -0.045 0.000 1.226 238 I CB 0.824 38.806 38.000 -0.030 0.000 1.371 238 I HN 0.394 nan 8.210 nan 0.000 0.468 239 I N 5.557 126.059 120.570 -0.113 0.000 2.359 239 I HA 0.307 4.452 4.170 -0.041 0.000 0.294 239 I C 0.269 176.261 176.117 -0.208 0.000 0.987 239 I CA -0.246 60.972 61.300 -0.136 0.000 1.225 239 I CB 1.740 39.634 38.000 -0.177 0.000 1.366 239 I HN 0.460 nan 8.210 nan 0.000 0.466 240 T N 5.455 119.918 114.554 -0.152 0.000 2.797 240 T HA 0.743 5.068 4.350 -0.041 0.000 0.279 240 T C -0.371 174.245 174.700 -0.139 0.000 0.991 240 T CA -0.527 61.466 62.100 -0.179 0.000 0.979 240 T CB 1.581 70.382 68.868 -0.111 0.000 0.943 240 T HN 0.721 nan 8.240 nan 0.000 0.444 241 A N 2.425 125.143 122.820 -0.171 0.000 2.539 241 A HA 0.793 5.088 4.320 -0.041 0.000 0.296 241 A C -0.378 177.239 177.584 0.056 0.000 1.073 241 A CA -0.838 51.199 52.037 -0.000 0.000 0.700 241 A CB 1.579 20.611 19.000 0.053 0.000 1.296 241 A HN 0.616 nan 8.150 nan 0.000 0.405 242 T N 2.188 116.831 114.554 0.148 0.000 2.758 242 T HA 0.465 4.791 4.350 -0.041 0.000 0.285 242 T C -0.075 174.732 174.700 0.177 0.000 0.981 242 T CA -0.123 62.034 62.100 0.095 0.000 0.965 242 T CB 0.622 69.534 68.868 0.073 0.000 0.927 242 T HN 0.633 nan 8.240 nan 0.000 0.448 243 M N 4.815 124.485 119.600 0.116 0.000 2.233 243 M HA 0.516 4.971 4.480 -0.041 0.000 0.350 243 M C -0.638 175.706 176.300 0.072 0.000 1.176 243 M CA 0.214 55.561 55.300 0.078 0.000 1.150 243 M CB 0.012 32.577 32.600 -0.058 0.000 1.530 243 M HN 0.615 nan 8.290 nan 0.000 0.459 244 M N 1.770 121.405 119.600 0.059 0.000 2.792 244 M HA 0.673 5.128 4.480 -0.041 0.000 0.290 244 M C 0.682 176.982 176.300 -0.001 0.000 1.155 244 M CA -0.963 54.356 55.300 0.033 0.000 0.781 244 M CB 1.038 33.657 32.600 0.032 0.000 1.741 244 M HN 0.759 nan 8.290 nan 0.000 0.473 245 G N -0.245 108.553 108.800 -0.004 0.000 2.516 245 G HA2 0.304 4.239 3.960 -0.041 0.000 0.276 245 G HA3 0.304 4.239 3.960 -0.041 0.000 0.276 245 G C 0.668 175.552 174.900 -0.026 0.000 1.390 245 G CA 0.211 45.302 45.100 -0.015 0.000 1.050 245 G HN 0.789 nan 8.290 nan 0.000 0.519 246 T N -3.966 110.583 114.554 -0.009 0.000 3.040 246 T HA 0.450 4.775 4.350 -0.041 0.000 0.250 246 T C 0.992 175.777 174.700 0.142 0.000 1.058 246 T CA 0.809 62.938 62.100 0.048 0.000 0.988 246 T CB 0.503 69.377 68.868 0.012 0.000 0.993 246 T HN 0.850 nan 8.240 nan 0.000 0.519 247 A N 1.503 124.362 122.820 0.065 0.000 3.219 247 A HA 0.625 4.920 4.320 -0.041 0.000 0.314 247 A C 0.022 177.633 177.584 0.044 0.000 1.081 247 A CA -0.660 51.413 52.037 0.060 0.000 0.995 247 A CB -0.417 18.596 19.000 0.022 0.000 1.067 247 A HN 0.581 nan 8.150 nan 0.000 0.533 248 I N 2.655 123.253 120.570 0.047 0.000 2.301 248 I HA 0.201 4.347 4.170 -0.041 0.000 0.292 248 I C -0.402 175.730 176.117 0.024 0.000 1.046 248 I CA -0.265 61.044 61.300 0.015 0.000 1.282 248 I CB 0.633 38.621 38.000 -0.019 0.000 1.409 248 I HN 0.725 nan 8.210 nan 0.000 0.484 249 N N 0.000 118.711 118.700 0.018 0.000 1.763 249 N HA 0.000 4.715 4.740 -0.041 0.000 0.220 249 N CA 0.000 53.060 53.050 0.017 0.000 0.885 249 N CB 0.000 38.500 38.487 0.022 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667