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 3mnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSVHWVKQV XXKGLKWMGW DATA SEQUENCE ITETGEPTYA DDFKGRFAFS LESSASTAYL ELKNEDTATY FcALGWXXXX DATA SEQUENCE LHWGLGTTLT VSSASTKGPS VFPLAPXXXX XXXXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KRVEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 I N 2.418 122.912 120.570 -0.125 0.000 2.342 2 I HA 0.396 4.546 4.170 -0.033 0.000 0.291 2 I C -0.099 175.803 176.117 -0.359 0.000 1.010 2 I CA -0.257 60.894 61.300 -0.250 0.000 1.308 2 I CB 1.556 39.255 38.000 -0.501 0.000 1.400 2 I HN 0.116 nan 8.210 nan 0.000 0.488 3 Q N 6.620 126.315 119.800 -0.175 0.000 2.347 3 Q HA 0.616 4.936 4.340 -0.033 0.000 0.271 3 Q C -1.703 174.301 176.000 0.007 0.000 1.064 3 Q CA -0.786 54.977 55.803 -0.068 0.000 0.800 3 Q CB 2.496 31.241 28.738 0.013 0.000 1.304 3 Q HN 0.591 nan 8.270 nan 0.000 0.438 4 L N 3.635 124.922 121.223 0.107 0.000 2.377 4 L HA 0.480 4.800 4.340 -0.033 0.000 0.270 4 L C -0.936 176.001 176.870 0.112 0.000 0.991 4 L CA -0.811 54.100 54.840 0.117 0.000 0.851 4 L CB 1.828 43.977 42.059 0.151 0.000 1.218 4 L HN 0.353 nan 8.230 nan 0.000 0.420 5 V N 3.493 123.450 119.914 0.071 0.000 2.383 5 V HA 0.332 4.432 4.120 -0.033 0.000 0.275 5 V C 0.087 176.219 176.094 0.063 0.000 1.036 5 V CA -0.447 61.894 62.300 0.067 0.000 0.889 5 V CB 1.517 33.367 31.823 0.045 0.000 0.985 5 V HN 0.720 nan 8.190 nan 0.000 0.459 6 Q N 2.008 121.859 119.800 0.084 0.000 2.248 6 Q HA 0.530 4.850 4.340 -0.033 0.000 0.263 6 Q C 0.058 176.114 176.000 0.093 0.000 1.007 6 Q CA -0.629 55.233 55.803 0.099 0.000 0.877 6 Q CB 2.146 30.959 28.738 0.124 0.000 1.315 6 Q HN 0.873 nan 8.270 nan 0.000 0.454 7 S N -0.275 115.490 115.700 0.108 0.000 2.600 7 S HA 0.451 4.901 4.470 -0.033 0.000 0.265 7 S C 0.472 175.123 174.600 0.085 0.000 1.325 7 S CA -0.593 57.663 58.200 0.095 0.000 1.002 7 S CB 0.701 63.967 63.200 0.109 0.000 0.921 7 S HN 0.708 nan 8.310 nan 0.000 0.554 8 G N 0.172 109.014 108.800 0.069 0.000 2.621 8 G HA2 0.510 4.450 3.960 -0.033 0.000 0.271 8 G HA3 0.510 4.450 3.960 -0.033 0.000 0.271 8 G C -2.836 172.100 174.900 0.060 0.000 1.236 8 G CA -1.680 43.455 45.100 0.058 0.000 0.958 8 G HN 0.574 nan 8.290 nan 0.000 0.512 9 P HA 0.139 nan 4.420 nan 0.000 0.266 9 P C -0.513 176.821 177.300 0.056 0.000 1.195 9 P CA 0.317 63.449 63.100 0.053 0.000 0.768 9 P CB 0.673 32.394 31.700 0.035 0.000 0.838 10 E N 1.871 122.113 120.200 0.070 0.000 2.199 10 E HA 0.446 4.776 4.350 -0.033 0.000 0.269 10 E C -0.941 175.707 176.600 0.080 0.000 0.899 10 E CA -0.843 55.598 56.400 0.069 0.000 0.772 10 E CB 2.192 31.933 29.700 0.067 0.000 1.155 10 E HN 0.231 nan 8.360 nan 0.000 0.408 11 L N 3.283 124.553 121.223 0.078 0.000 2.342 11 L HA 0.377 4.697 4.340 -0.033 0.000 0.276 11 L C -1.155 175.780 176.870 0.108 0.000 0.997 11 L CA -0.370 54.534 54.840 0.107 0.000 0.838 11 L CB 0.573 42.692 42.059 0.100 0.000 1.224 11 L HN 0.220 nan 8.230 nan 0.000 0.416 12 K N 3.805 124.274 120.400 0.115 0.000 2.395 12 K HA 0.603 4.903 4.320 -0.033 0.000 0.245 12 K C -0.979 175.672 176.600 0.086 0.000 1.017 12 K CA -0.848 55.488 56.287 0.081 0.000 0.852 12 K CB 1.929 34.459 32.500 0.049 0.000 1.311 12 K HN 0.437 nan 8.250 nan 0.000 0.452 13 K N 1.291 121.719 120.400 0.048 0.000 2.156 13 K HA 0.434 4.734 4.320 -0.033 0.000 0.250 13 K C -2.469 174.136 176.600 0.007 0.000 0.955 13 K CA -1.975 54.328 56.287 0.026 0.000 0.855 13 K CB 1.088 33.595 32.500 0.013 0.000 1.101 13 K HN 0.211 nan 8.250 nan 0.000 0.434 14 P HA -0.111 nan 4.420 nan 0.000 0.266 14 P C 0.664 177.949 177.300 -0.024 0.000 1.193 14 P CA 1.024 64.116 63.100 -0.013 0.000 0.770 14 P CB 0.434 32.123 31.700 -0.019 0.000 0.836 15 G N 0.974 109.752 108.800 -0.037 0.000 2.284 15 G HA2 -0.255 3.685 3.960 -0.033 0.000 0.247 15 G HA3 -0.255 3.685 3.960 -0.033 0.000 0.247 15 G C 0.312 175.181 174.900 -0.052 0.000 1.012 15 G CA 0.041 45.113 45.100 -0.046 0.000 0.618 15 G HN 0.559 nan 8.290 nan 0.000 0.521 16 E N 0.203 120.377 120.200 -0.042 0.000 2.605 16 E HA 0.548 4.878 4.350 -0.033 0.000 0.255 16 E C -0.096 176.464 176.600 -0.067 0.000 1.369 16 E CA 0.405 56.779 56.400 -0.044 0.000 1.017 16 E CB 0.423 30.109 29.700 -0.024 0.000 1.086 16 E HN 0.147 nan 8.360 nan 0.000 0.605 17 T N 0.448 114.961 114.554 -0.067 0.000 2.861 17 T HA 0.426 4.756 4.350 -0.033 0.000 0.287 17 T C -1.321 173.334 174.700 -0.075 0.000 1.003 17 T CA -0.563 61.482 62.100 -0.092 0.000 0.977 17 T CB 1.618 70.430 68.868 -0.094 0.000 0.996 17 T HN 0.170 nan 8.240 nan 0.000 0.448 18 V N 2.900 122.757 119.914 -0.094 0.000 2.769 18 V HA 0.771 4.871 4.120 -0.033 0.000 0.312 18 V C -1.133 174.912 176.094 -0.082 0.000 1.061 18 V CA -0.831 61.427 62.300 -0.071 0.000 0.931 18 V CB 1.936 33.721 31.823 -0.064 0.000 1.010 18 V HN 0.806 nan 8.190 nan 0.000 0.433 19 K N 5.846 126.222 120.400 -0.040 0.000 2.502 19 K HA 0.609 4.909 4.320 -0.033 0.000 0.254 19 K C -1.502 175.132 176.600 0.058 0.000 0.947 19 K CA -0.540 55.741 56.287 -0.010 0.000 0.834 19 K CB 1.420 33.913 32.500 -0.012 0.000 1.112 19 K HN 0.702 nan 8.250 nan 0.000 0.427 20 I N 3.248 123.850 120.570 0.054 0.000 2.377 20 I HA 0.212 4.362 4.170 -0.033 0.000 0.293 20 I C -0.002 176.262 176.117 0.245 0.000 0.987 20 I CA -0.471 60.901 61.300 0.120 0.000 1.185 20 I CB 1.968 40.007 38.000 0.064 0.000 1.341 20 I HN 0.641 nan 8.210 nan 0.000 0.455 21 S N 4.833 120.676 115.700 0.238 0.000 2.578 21 S HA 0.619 5.069 4.470 -0.033 0.000 0.301 21 S C -0.792 173.882 174.600 0.124 0.000 1.091 21 S CA -0.741 57.525 58.200 0.111 0.000 1.032 21 S CB 1.929 65.147 63.200 0.030 0.000 1.064 21 S HN 0.738 nan 8.310 nan 0.000 0.508 22 c N 2.834 121.447 118.600 0.021 0.000 2.383 22 c HA 0.742 5.292 4.570 -0.033 0.000 0.330 22 c C -0.713 173.347 174.090 -0.049 0.000 1.168 22 c CA -0.541 55.795 56.329 0.011 0.000 1.374 22 c CB -0.042 42.432 42.510 -0.061 0.000 2.014 22 c HN 1.082 nan 8.230 nan 0.000 0.439 23 K N 4.678 125.057 120.400 -0.035 0.000 2.263 23 K HA 0.762 5.062 4.320 -0.033 0.000 0.272 23 K C -0.243 176.342 176.600 -0.024 0.000 1.033 23 K CA 0.019 56.263 56.287 -0.072 0.000 0.884 23 K CB 1.137 33.599 32.500 -0.064 0.000 1.107 23 K HN 0.844 nan 8.250 nan 0.000 0.460 24 A N 3.120 125.921 122.820 -0.033 0.000 2.312 24 A HA 0.730 5.030 4.320 -0.033 0.000 0.328 24 A C -0.822 176.707 177.584 -0.091 0.000 1.158 24 A CA -0.365 51.703 52.037 0.052 0.000 0.821 24 A CB 0.788 19.972 19.000 0.307 0.000 1.170 24 A HN 0.914 nan 8.150 nan 0.000 0.490 25 S N -0.234 115.431 115.700 -0.058 0.000 2.570 25 S HA 0.710 5.160 4.470 -0.033 0.000 0.270 25 S C 0.268 174.853 174.600 -0.024 0.000 1.149 25 S CA 0.172 58.310 58.200 -0.103 0.000 0.837 25 S CB 1.131 64.296 63.200 -0.059 0.000 1.124 25 S HN 2.635 nan 8.310 nan 0.000 0.465 26 G N 0.166 108.941 108.800 -0.041 0.000 2.157 26 G HA2 -0.051 3.889 3.960 -0.033 0.000 0.239 26 G HA3 -0.051 3.889 3.960 -0.033 0.000 0.239 26 G C -0.321 174.656 174.900 0.127 0.000 0.982 26 G CA 0.808 45.930 45.100 0.037 0.000 0.650 26 G HN 2.200 nan 8.290 nan 0.000 0.527 27 Y N -2.710 117.581 120.300 -0.015 0.000 2.713 27 Y HA 0.663 5.193 4.550 -0.034 0.000 0.335 27 Y C -0.104 175.856 175.900 0.100 0.000 1.222 27 Y CA -0.841 57.262 58.100 0.004 0.000 1.061 27 Y CB 0.246 38.647 38.460 -0.099 0.000 1.314 27 Y HN 0.175 nan 8.280 nan 0.000 0.453 28 T N 3.598 118.315 114.554 0.272 0.000 2.775 28 T HA 0.074 4.404 4.350 -0.033 0.000 0.287 28 T C 0.518 175.382 174.700 0.273 0.000 0.909 28 T CA 0.015 62.240 62.100 0.208 0.000 1.081 28 T CB -0.294 68.713 68.868 0.231 0.000 0.891 28 T HN 0.629 nan 8.240 nan 0.000 0.544 29 F N 3.891 123.750 119.950 -0.152 0.000 2.095 29 F HA -0.183 4.323 4.527 -0.034 0.000 0.298 29 F C 2.550 178.420 175.800 0.116 0.000 1.104 29 F CA 1.952 59.886 58.000 -0.109 0.000 1.232 29 F CB -0.449 38.434 39.000 -0.196 0.000 0.987 29 F HN 0.573 nan 8.300 nan 0.000 0.475 30 T N -3.181 111.455 114.554 0.136 0.000 3.215 30 T HA -0.019 4.311 4.350 -0.033 0.000 0.254 30 T C 1.131 175.786 174.700 -0.075 0.000 1.149 30 T CA 0.858 62.973 62.100 0.026 0.000 1.042 30 T CB -0.404 68.526 68.868 0.104 0.000 0.966 30 T HN 0.198 nan 8.240 nan 0.000 0.534 31 D N -0.072 120.248 120.400 -0.133 0.000 2.355 31 D HA 0.180 4.800 4.640 -0.033 0.000 0.206 31 D C -0.574 175.296 176.300 -0.716 0.000 1.010 31 D CA 0.388 54.107 54.000 -0.469 0.000 0.875 31 D CB 0.283 40.654 40.800 -0.715 0.000 0.966 31 D HN 0.522 nan 8.370 nan 0.000 0.512 32 Y N 0.105 120.381 120.300 -0.040 0.000 2.425 32 Y HA 0.386 4.916 4.550 -0.034 0.000 0.344 32 Y C 0.430 176.265 175.900 -0.108 0.000 0.969 32 Y CA -1.052 56.995 58.100 -0.088 0.000 1.052 32 Y CB 1.620 39.983 38.460 -0.162 0.000 1.215 32 Y HN -0.390 nan 8.280 nan 0.000 0.451 33 S N 1.667 117.420 115.700 0.089 0.000 2.562 33 S HA 0.283 4.733 4.470 -0.033 0.000 0.281 33 S C -0.214 174.436 174.600 0.083 0.000 1.333 33 S CA -0.628 57.650 58.200 0.130 0.000 1.052 33 S CB 0.512 63.831 63.200 0.199 0.000 0.884 33 S HN 0.378 nan 8.310 nan 0.000 0.506 34 V N 4.677 124.592 119.914 0.002 0.000 2.439 34 V HA 0.299 4.399 4.120 -0.033 0.000 0.282 34 V C 0.220 176.219 176.094 -0.158 0.000 1.039 34 V CA -0.508 61.724 62.300 -0.113 0.000 0.913 34 V CB 0.757 32.453 31.823 -0.211 0.000 0.983 34 V HN 0.825 nan 8.190 nan 0.000 0.460 35 H N 2.395 121.250 119.070 -0.359 0.000 2.567 35 H HA 0.413 4.949 4.556 -0.034 0.000 0.345 35 H C -1.445 173.486 175.328 -0.661 0.000 1.169 35 H CA -0.549 55.306 56.048 -0.322 0.000 1.227 35 H CB 2.036 31.751 29.762 -0.078 0.000 1.607 35 H HN 0.581 nan 8.280 nan 0.000 0.534 36 W N 1.009 122.075 121.300 -0.390 0.000 2.656 36 W HA 0.463 5.106 4.660 -0.029 0.000 0.327 36 W C -1.007 175.359 176.519 -0.256 0.000 1.041 36 W CA -0.501 56.662 57.345 -0.302 0.000 1.229 36 W CB 1.617 30.857 29.460 -0.366 0.000 1.397 36 W HN 0.148 nan 8.180 nan 0.000 0.479 37 V N 2.922 122.946 119.914 0.182 0.000 2.656 37 V HA 0.450 4.550 4.120 -0.033 0.000 0.307 37 V C -0.428 175.863 176.094 0.329 0.000 1.051 37 V CA -1.592 60.839 62.300 0.219 0.000 0.893 37 V CB 1.764 33.743 31.823 0.259 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.469 123.992 120.400 0.205 0.000 2.206 38 K HA 0.587 4.887 4.320 -0.033 0.000 0.264 38 K C -0.812 175.877 176.600 0.148 0.000 0.967 38 K CA -0.519 55.802 56.287 0.058 0.000 0.844 38 K CB 1.557 34.110 32.500 0.089 0.000 1.099 38 K HN 0.798 nan 8.250 nan 0.000 0.441 39 Q N 4.092 123.946 119.800 0.089 0.000 2.309 39 Q HA 0.284 4.604 4.340 -0.033 0.000 0.270 39 Q C -1.248 174.792 176.000 0.067 0.000 1.023 39 Q CA -0.791 55.113 55.803 0.170 0.000 0.758 39 Q CB 1.822 30.775 28.738 0.358 0.000 1.247 39 Q HN 0.479 nan 8.270 nan 0.000 0.455 44 G N 0.204 109.055 108.800 0.085 0.000 2.532 44 G HA2 0.569 4.509 3.960 -0.033 0.000 0.291 44 G HA3 0.569 4.509 3.960 -0.033 0.000 0.291 44 G C -0.845 174.134 174.900 0.132 0.000 1.349 44 G CA -0.658 44.498 45.100 0.094 0.000 1.038 44 G HN 0.020 nan 8.290 nan 0.000 0.518 45 L N -0.028 121.285 121.223 0.150 0.000 2.295 45 L HA 0.490 4.810 4.340 -0.033 0.000 0.285 45 L C 0.156 177.177 176.870 0.251 0.000 1.035 45 L CA -0.527 54.443 54.840 0.215 0.000 0.806 45 L CB 1.767 43.962 42.059 0.227 0.000 1.214 45 L HN 0.396 nan 8.230 nan 0.000 0.426 46 K N 2.716 123.290 120.400 0.290 0.000 2.413 46 K HA 0.233 4.533 4.320 -0.033 0.000 0.257 46 K C -1.406 175.395 176.600 0.335 0.000 0.946 46 K CA -0.617 55.874 56.287 0.339 0.000 0.823 46 K CB 1.312 34.047 32.500 0.392 0.000 1.109 46 K HN 0.468 nan 8.250 nan 0.000 0.427 47 W N 6.669 128.072 121.300 0.171 0.000 2.304 47 W HA 0.154 4.796 4.660 -0.031 0.000 0.313 47 W C 0.212 176.736 176.519 0.008 0.000 1.323 47 W CA -0.101 57.312 57.345 0.114 0.000 1.223 47 W CB 0.656 30.206 29.460 0.150 0.000 1.237 47 W HN 0.711 nan 8.180 nan 0.000 0.535 48 M N 5.037 124.230 119.600 -0.680 0.000 2.516 48 M HA 0.324 4.784 4.480 -0.033 0.000 0.259 48 M C 1.062 176.945 176.300 -0.696 0.000 1.146 48 M CA 1.031 55.766 55.300 -0.941 0.000 1.122 48 M CB 0.099 32.173 32.600 -0.877 0.000 1.341 48 M HN 0.636 nan 8.290 nan 0.000 0.478 49 G N 0.105 108.045 108.800 -1.433 0.000 2.340 49 G HA2 0.102 4.042 3.960 -0.033 0.000 0.282 49 G HA3 0.102 4.042 3.960 -0.033 0.000 0.282 49 G C -2.487 171.997 174.900 -0.693 0.000 1.312 49 G CA -0.633 43.759 45.100 -1.179 0.000 0.942 49 G HN 0.364 nan 8.290 nan 0.000 0.495 50 W N -0.680 120.335 121.300 -0.475 0.000 3.083 50 W HA 0.839 5.479 4.660 -0.033 0.000 0.333 50 W C -0.868 175.471 176.519 -0.301 0.000 1.217 50 W CA -1.074 55.938 57.345 -0.555 0.000 1.170 50 W CB 0.834 29.839 29.460 -0.757 0.000 1.437 50 W HN 0.896 nan 8.180 nan 0.000 0.557 51 I N 1.139 121.585 120.570 -0.206 0.000 4.702 51 I HA 0.542 4.692 4.170 -0.033 0.000 0.184 51 I C 1.102 177.199 176.117 -0.033 0.000 0.991 51 I CA 0.105 61.285 61.300 -0.201 0.000 1.697 51 I CB 1.848 39.839 38.000 -0.016 0.000 1.272 51 I HN 0.578 nan 8.210 nan 0.000 0.408 52 T N -3.374 111.187 114.554 0.013 0.000 3.252 52 T HA 0.224 4.554 4.350 -0.033 0.000 0.295 52 T C 0.704 175.405 174.700 0.002 0.000 0.897 52 T CA 0.128 62.194 62.100 -0.057 0.000 0.905 52 T CB 0.147 68.817 68.868 -0.330 0.000 1.202 52 T HN 0.532 nan 8.240 nan 0.000 0.592 53 E N 2.788 122.997 120.200 0.015 0.000 2.132 53 E HA 0.023 4.353 4.350 -0.033 0.000 0.193 53 E C 2.099 178.719 176.600 0.033 0.000 0.951 53 E CA 1.692 58.104 56.400 0.021 0.000 0.843 53 E CB -0.238 29.466 29.700 0.007 0.000 0.807 53 E HN 0.475 nan 8.360 nan 0.000 0.467 54 T N -3.762 110.808 114.554 0.027 0.000 3.037 54 T HA 0.339 4.669 4.350 -0.033 0.000 0.252 54 T C 1.609 176.320 174.700 0.018 0.000 1.073 54 T CA 0.563 62.675 62.100 0.020 0.000 1.091 54 T CB 0.365 69.239 68.868 0.011 0.000 0.935 54 T HN 0.431 nan 8.240 nan 0.000 0.488 55 G N 1.219 110.031 108.800 0.019 0.000 2.175 55 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.244 55 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.244 55 G C -0.149 174.740 174.900 -0.018 0.000 0.982 55 G CA 0.150 45.267 45.100 0.029 0.000 0.641 55 G HN 0.774 nan 8.290 nan 0.000 0.527 56 E N 2.233 122.389 120.200 -0.073 0.000 2.299 56 E HA 0.374 4.704 4.350 -0.033 0.000 0.272 56 E C -2.030 174.400 176.600 -0.284 0.000 1.043 56 E CA -1.605 54.710 56.400 -0.142 0.000 0.895 56 E CB 1.101 30.716 29.700 -0.143 0.000 1.011 56 E HN 0.269 nan 8.360 nan 0.000 0.432 57 P HA 0.203 nan 4.420 nan 0.000 0.284 57 P C -1.136 175.768 177.300 -0.661 0.000 1.258 57 P CA -0.581 62.270 63.100 -0.414 0.000 0.824 57 P CB 1.561 33.054 31.700 -0.346 0.000 1.038 58 T N 2.280 116.336 114.554 -0.830 0.000 2.890 58 T HA 0.412 4.742 4.350 -0.033 0.000 0.295 58 T C -0.963 173.457 174.700 -0.467 0.000 0.993 58 T CA -0.124 61.592 62.100 -0.639 0.000 0.979 58 T CB 0.134 68.589 68.868 -0.688 0.000 0.967 58 T HN 0.137 nan 8.240 nan 0.000 0.441 59 Y N 1.658 121.944 120.300 -0.023 0.000 2.330 59 Y HA 0.637 5.169 4.550 -0.031 0.000 0.336 59 Y C 0.797 176.766 175.900 0.115 0.000 1.036 59 Y CA -1.134 56.954 58.100 -0.021 0.000 1.125 59 Y CB 0.873 39.266 38.460 -0.111 0.000 1.194 59 Y HN 0.799 nan 8.280 nan 0.000 0.469 60 A N 2.006 124.997 122.820 0.286 0.000 2.475 60 A HA 0.016 4.316 4.320 -0.033 0.000 0.239 60 A C 1.045 178.842 177.584 0.354 0.000 1.087 60 A CA -0.087 52.202 52.037 0.420 0.000 0.779 60 A CB 0.189 19.490 19.000 0.501 0.000 1.036 60 A HN 0.874 nan 8.150 nan 0.000 0.506 61 D N 0.207 120.785 120.400 0.297 0.000 2.104 61 D HA -0.118 4.502 4.640 -0.033 0.000 0.194 61 D C 0.738 177.095 176.300 0.096 0.000 0.994 61 D CA 1.823 55.931 54.000 0.179 0.000 0.830 61 D CB -0.164 40.724 40.800 0.147 0.000 0.959 61 D HN 0.594 nan 8.370 nan 0.000 0.452 62 D N -0.920 119.508 120.400 0.048 0.000 2.352 62 D HA -0.030 4.590 4.640 -0.033 0.000 0.232 62 D C 0.175 176.141 176.300 -0.556 0.000 1.055 62 D CA 0.184 54.039 54.000 -0.242 0.000 0.891 62 D CB -0.220 40.365 40.800 -0.359 0.000 0.897 62 D HN 0.267 nan 8.370 nan 0.000 0.529 63 F N -0.390 119.501 119.950 -0.100 0.000 2.790 63 F HA 0.266 4.773 4.527 -0.035 0.000 0.371 63 F C 1.663 177.356 175.800 -0.179 0.000 1.293 63 F CA -0.489 57.306 58.000 -0.342 0.000 1.205 63 F CB 0.723 39.388 39.000 -0.558 0.000 1.047 63 F HN -0.324 nan 8.300 nan 0.000 0.510 64 K N 0.569 120.985 120.400 0.027 0.000 2.044 64 K HA 0.143 4.443 4.320 -0.033 0.000 0.204 64 K C 2.256 178.745 176.600 -0.184 0.000 1.045 64 K CA 1.360 57.592 56.287 -0.091 0.000 0.951 64 K CB -0.482 32.006 32.500 -0.020 0.000 0.738 64 K HN 0.334 nan 8.250 nan 0.000 0.443 65 G N -0.589 108.178 108.800 -0.055 0.000 2.545 65 G HA2 -0.075 3.865 3.960 -0.033 0.000 0.212 65 G HA3 -0.075 3.865 3.960 -0.033 0.000 0.212 65 G C 1.230 176.036 174.900 -0.157 0.000 1.144 65 G CA 0.006 45.042 45.100 -0.106 0.000 0.813 65 G HN 0.130 nan 8.290 nan 0.000 0.531 66 R N -0.871 119.540 120.500 -0.149 0.000 2.397 66 R HA 0.291 4.611 4.340 -0.033 0.000 0.241 66 R C -0.677 175.226 176.300 -0.662 0.000 0.914 66 R CA -0.233 55.613 56.100 -0.424 0.000 1.071 66 R CB 0.368 30.337 30.300 -0.553 0.000 1.116 66 R HN 0.284 nan 8.270 nan 0.000 0.524 67 F N 0.537 120.292 119.950 -0.326 0.000 2.482 67 F HA 0.570 5.081 4.527 -0.026 0.000 0.331 67 F C 0.038 175.519 175.800 -0.531 0.000 1.115 67 F CA -1.171 56.608 58.000 -0.368 0.000 0.955 67 F CB 1.838 40.662 39.000 -0.294 0.000 1.136 67 F HN -0.181 nan 8.300 nan 0.000 0.452 68 A N 3.448 126.156 122.820 -0.187 0.000 2.343 68 A HA 0.792 5.092 4.320 -0.033 0.000 0.308 68 A C -1.593 176.012 177.584 0.035 0.000 1.092 68 A CA -0.498 51.476 52.037 -0.105 0.000 0.751 68 A CB 0.463 19.417 19.000 -0.077 0.000 1.203 68 A HN 0.485 nan 8.150 nan 0.000 0.452 69 F N 2.025 122.060 119.950 0.143 0.000 2.410 69 F HA 0.660 5.167 4.527 -0.034 0.000 0.349 69 F C 1.018 176.862 175.800 0.073 0.000 1.117 69 F CA -0.719 57.287 58.000 0.010 0.000 1.104 69 F CB 1.670 40.635 39.000 -0.059 0.000 1.122 69 F HN 0.637 nan 8.300 nan 0.000 0.483 70 S N 3.661 119.564 115.700 0.338 0.000 2.651 70 S HA 0.961 5.411 4.470 -0.033 0.000 0.279 70 S C -1.221 173.615 174.600 0.394 0.000 1.148 70 S CA -0.846 57.526 58.200 0.287 0.000 0.837 70 S CB 2.298 65.615 63.200 0.194 0.000 1.138 70 S HN 0.602 nan 8.310 nan 0.000 0.478 71 L N -1.752 119.678 121.223 0.345 0.000 2.376 71 L HA 0.836 5.156 4.340 -0.033 0.000 0.258 71 L C -0.715 176.355 176.870 0.332 0.000 1.013 71 L CA -0.709 54.362 54.840 0.385 0.000 0.822 71 L CB 1.655 43.924 42.059 0.350 0.000 1.388 71 L HN 0.925 nan 8.230 nan 0.000 0.413 72 E N 0.175 120.557 120.200 0.303 0.000 2.683 72 E HA 0.366 4.696 4.350 -0.033 0.000 0.224 72 E C -0.221 176.390 176.600 0.019 0.000 1.046 72 E CA -0.096 56.408 56.400 0.173 0.000 0.811 72 E CB 1.102 30.943 29.700 0.235 0.000 1.296 72 E HN 0.814 nan 8.360 nan 0.000 0.421 73 S N 0.891 116.636 115.700 0.075 0.000 2.368 73 S HA -0.198 4.252 4.470 -0.033 0.000 0.225 73 S C 1.914 176.472 174.600 -0.069 0.000 1.030 73 S CA 1.635 59.876 58.200 0.068 0.000 0.999 73 S CB -0.099 63.212 63.200 0.185 0.000 0.844 73 S HN 0.680 nan 8.310 nan 0.000 0.459 74 S N 1.938 117.621 115.700 -0.028 0.000 2.419 74 S HA -0.010 4.440 4.470 -0.033 0.000 0.235 74 S C 1.601 176.138 174.600 -0.104 0.000 1.019 74 S CA 0.899 59.071 58.200 -0.046 0.000 0.982 74 S CB -0.385 62.806 63.200 -0.016 0.000 0.789 74 S HN 0.531 nan 8.310 nan 0.000 0.490 75 A N 0.347 123.082 122.820 -0.142 0.000 2.345 75 A HA 0.618 4.918 4.320 -0.033 0.000 0.225 75 A C 1.085 178.450 177.584 -0.366 0.000 1.243 75 A CA 0.254 52.184 52.037 -0.177 0.000 0.875 75 A CB -0.449 18.501 19.000 -0.084 0.000 0.929 75 A HN 0.541 nan 8.150 nan 0.000 0.502 76 S N -0.035 115.275 115.700 -0.650 0.000 3.581 76 S HA -0.136 4.314 4.470 -0.033 0.000 0.354 76 S C 0.233 174.074 174.600 -1.264 0.000 1.059 76 S CA 1.198 58.594 58.200 -1.340 0.000 1.060 76 S CB -1.792 60.994 63.200 -0.690 0.000 0.908 76 S HN 0.742 nan 8.310 nan 0.000 0.475 77 T N 1.208 115.239 114.554 -0.871 0.000 2.861 77 T HA 0.736 5.066 4.350 -0.033 0.000 0.287 77 T C -0.047 174.521 174.700 -0.220 0.000 1.003 77 T CA 0.087 61.921 62.100 -0.444 0.000 0.977 77 T CB 1.924 70.561 68.868 -0.384 0.000 0.996 77 T HN 0.494 nan 8.240 nan 0.000 0.448 78 A N 2.535 125.301 122.820 -0.089 0.000 2.340 78 A HA 0.866 5.166 4.320 -0.033 0.000 0.331 78 A C -1.659 175.906 177.584 -0.032 0.000 1.140 78 A CA -0.663 51.454 52.037 0.134 0.000 0.801 78 A CB 0.788 19.995 19.000 0.345 0.000 1.234 78 A HN 0.810 nan 8.150 nan 0.000 0.469 79 Y N 0.245 120.776 120.300 0.384 0.000 2.462 79 Y HA 0.578 5.108 4.550 -0.034 0.000 0.346 79 Y C -0.409 175.460 175.900 -0.051 0.000 0.976 79 Y CA -0.857 57.369 58.100 0.210 0.000 1.044 79 Y CB 2.176 40.698 38.460 0.103 0.000 1.230 79 Y HN 0.585 nan 8.280 nan 0.000 0.455 80 L N 3.193 124.264 121.223 -0.254 0.000 2.319 80 L HA 0.548 4.868 4.340 -0.033 0.000 0.281 80 L C -0.708 176.029 176.870 -0.223 0.000 1.005 80 L CA -0.524 53.982 54.840 -0.556 0.000 0.828 80 L CB 1.288 42.553 42.059 -1.324 0.000 1.227 80 L HN 0.751 nan 8.230 nan 0.000 0.415 81 E N 4.532 124.651 120.200 -0.136 0.000 2.221 81 E HA 0.757 5.087 4.350 -0.033 0.000 0.268 81 E C -1.744 174.732 176.600 -0.207 0.000 0.933 81 E CA -0.750 55.567 56.400 -0.138 0.000 0.809 81 E CB 1.594 31.233 29.700 -0.102 0.000 1.190 81 E HN 0.737 nan 8.360 nan 0.000 0.406 82 L N 2.341 123.501 121.223 -0.104 0.000 2.545 82 L HA 0.447 4.767 4.340 -0.033 0.000 0.258 82 L C -1.037 175.812 176.870 -0.035 0.000 0.942 82 L CA -0.704 54.089 54.840 -0.077 0.000 0.855 82 L CB 2.268 44.300 42.059 -0.046 0.000 1.374 82 L HN 0.452 nan 8.230 nan 0.000 0.411 83 K N 1.064 121.462 120.400 -0.004 0.000 2.267 83 K HA 0.416 4.716 4.320 -0.033 0.000 0.246 83 K C 0.114 176.746 176.600 0.054 0.000 0.954 83 K CA -1.011 55.288 56.287 0.019 0.000 0.824 83 K CB 1.679 34.193 32.500 0.024 0.000 1.167 83 K HN 0.397 nan 8.250 nan 0.000 0.431 84 N N 1.743 120.469 118.700 0.044 0.000 2.069 84 N HA -0.216 4.504 4.740 -0.033 0.000 0.196 84 N C 0.658 176.223 175.510 0.092 0.000 1.024 84 N CA 1.725 54.811 53.050 0.059 0.000 0.869 84 N CB -0.053 38.453 38.487 0.031 0.000 1.035 84 N HN 0.529 nan 8.380 nan 0.000 0.434 85 E N 0.142 120.396 120.200 0.090 0.000 2.511 85 E HA -0.006 4.324 4.350 -0.033 0.000 0.196 85 E C 0.434 177.140 176.600 0.177 0.000 1.066 85 E CA 0.295 56.763 56.400 0.113 0.000 0.871 85 E CB -0.035 29.717 29.700 0.087 0.000 0.863 85 E HN 0.324 nan 8.360 nan 0.000 0.520 86 D N 0.368 120.892 120.400 0.205 0.000 2.363 86 D HA -0.036 4.584 4.640 -0.033 0.000 0.220 86 D C -0.016 176.496 176.300 0.353 0.000 0.994 86 D CA 0.498 54.695 54.000 0.329 0.000 0.890 86 D CB -0.131 40.824 40.800 0.258 0.000 0.906 86 D HN 0.032 nan 8.370 nan 0.000 0.530 87 T N 1.474 116.169 114.554 0.236 0.000 2.831 87 T HA 0.398 4.728 4.350 -0.033 0.000 0.291 87 T C 0.245 175.047 174.700 0.169 0.000 0.981 87 T CA 0.245 62.473 62.100 0.213 0.000 1.174 87 T CB 0.456 69.430 68.868 0.176 0.000 0.929 87 T HN 0.191 nan 8.240 nan 0.000 0.532 88 A N 3.465 126.370 122.820 0.142 0.000 2.452 88 A HA 0.587 4.887 4.320 -0.033 0.000 0.294 88 A C -0.443 177.078 177.584 -0.107 0.000 1.010 88 A CA -1.044 50.965 52.037 -0.047 0.000 0.613 88 A CB 0.648 19.488 19.000 -0.266 0.000 1.363 88 A HN 0.537 nan 8.150 nan 0.000 0.463 89 T N 1.219 115.649 114.554 -0.206 0.000 2.799 89 T HA 0.607 4.937 4.350 -0.033 0.000 0.286 89 T C -1.248 173.168 174.700 -0.473 0.000 0.973 89 T CA 0.445 62.390 62.100 -0.259 0.000 1.035 89 T CB 0.127 68.839 68.868 -0.261 0.000 0.932 89 T HN 0.349 nan 8.240 nan 0.000 0.469 90 Y N 2.054 122.250 120.300 -0.174 0.000 2.335 90 Y HA 0.569 5.096 4.550 -0.037 0.000 0.338 90 Y C -0.371 175.452 175.900 -0.128 0.000 0.977 90 Y CA -1.176 56.925 58.100 0.002 0.000 1.114 90 Y CB 0.986 39.554 38.460 0.180 0.000 1.182 90 Y HN 0.543 nan 8.280 nan 0.000 0.463 91 F N 2.306 122.485 119.950 0.381 0.000 2.469 91 F HA 0.555 5.064 4.527 -0.030 0.000 0.332 91 F C 0.171 175.951 175.800 -0.033 0.000 1.103 91 F CA -1.229 56.906 58.000 0.226 0.000 0.979 91 F CB 1.012 40.205 39.000 0.321 0.000 1.137 91 F HN 0.512 nan 8.300 nan 0.000 0.463 92 c N 1.178 119.650 118.600 -0.212 0.000 2.382 92 c HA 0.979 5.529 4.570 -0.033 0.000 0.363 92 c C -0.049 173.754 174.090 -0.478 0.000 1.213 92 c CA -0.710 55.103 56.329 -0.861 0.000 2.363 92 c CB 0.352 42.075 42.510 -1.311 0.000 2.397 92 c HN 1.068 nan 8.230 nan 0.000 0.573 93 A N 2.059 124.538 122.820 -0.568 0.000 2.486 93 A HA 0.643 4.943 4.320 -0.033 0.000 0.300 93 A C -0.870 176.486 177.584 -0.380 0.000 1.048 93 A CA -0.476 51.250 52.037 -0.518 0.000 0.696 93 A CB 1.105 19.533 19.000 -0.954 0.000 1.278 93 A HN 1.567 nan 8.150 nan 0.000 0.405 94 L N 3.270 124.302 121.223 -0.317 0.000 2.395 94 L HA 0.526 4.846 4.340 -0.033 0.000 0.268 94 L C 1.087 177.681 176.870 -0.459 0.000 1.223 94 L CA 1.570 56.198 54.840 -0.352 0.000 1.093 94 L CB -1.275 40.507 42.059 -0.462 0.000 1.349 94 L HN 1.911 nan 8.230 nan 0.000 0.427 95 G N 3.829 112.387 108.800 -0.403 0.000 2.627 95 G HA2 -0.328 3.612 3.960 -0.033 0.000 0.312 95 G HA3 -0.328 3.612 3.960 -0.033 0.000 0.312 95 G C 0.260 174.823 174.900 -0.561 0.000 1.299 95 G CA 0.565 45.298 45.100 -0.612 0.000 0.989 95 G HN 0.959 nan 8.290 nan 0.000 0.547 102 H N -0.958 118.007 119.070 -0.177 0.000 3.128 102 H HA 0.474 5.010 4.556 -0.034 0.000 0.336 102 H C -1.994 173.335 175.328 0.001 0.000 1.026 102 H CA -0.484 55.542 56.048 -0.037 0.000 1.376 102 H CB 0.800 30.473 29.762 -0.148 0.000 1.882 102 H HN 0.061 nan 8.280 nan 0.000 0.479 103 W N 3.609 124.744 121.300 -0.274 0.000 2.438 103 W HA 0.545 5.184 4.660 -0.035 0.000 0.324 103 W C 0.929 177.425 176.519 -0.038 0.000 1.119 103 W CA -0.068 57.189 57.345 -0.146 0.000 1.221 103 W CB 1.298 30.616 29.460 -0.238 0.000 1.253 103 W HN 0.766 nan 8.180 nan 0.000 0.555 104 G N 1.835 110.801 108.800 0.277 0.000 2.716 104 G HA2 0.111 4.051 3.960 -0.033 0.000 0.251 104 G HA3 0.111 4.051 3.960 -0.033 0.000 0.251 104 G C 0.543 175.669 174.900 0.377 0.000 1.224 104 G CA -0.602 44.663 45.100 0.274 0.000 0.891 104 G HN 0.656 nan 8.290 nan 0.000 0.561 105 L N 0.674 122.065 121.223 0.279 0.000 2.376 105 L HA 0.195 4.515 4.340 -0.033 0.000 0.219 105 L C 1.552 178.602 176.870 0.300 0.000 1.133 105 L CA 0.920 55.922 54.840 0.269 0.000 0.816 105 L CB -1.120 41.037 42.059 0.162 0.000 0.933 105 L HN 0.984 nan 8.230 nan 0.000 0.449 106 G N 0.008 108.933 108.800 0.208 0.000 2.719 106 G HA2 -0.165 3.775 3.960 -0.033 0.000 0.686 106 G HA3 -0.165 3.775 3.960 -0.033 0.000 0.686 106 G C -0.448 174.408 174.900 -0.074 0.000 1.201 106 G CA -0.785 44.191 45.100 -0.206 0.000 0.768 106 G HN -0.037 nan 8.290 nan 0.000 0.629 107 T N 1.728 116.244 114.554 -0.063 0.000 2.815 107 T HA 0.664 4.994 4.350 -0.033 0.000 0.289 107 T C 0.642 175.388 174.700 0.077 0.000 1.000 107 T CA 0.247 62.383 62.100 0.059 0.000 0.958 107 T CB 1.281 70.238 68.868 0.147 0.000 0.944 107 T HN 1.430 nan 8.240 nan 0.000 0.442 108 T N 1.952 116.541 114.554 0.059 0.000 2.832 108 T HA 0.603 4.933 4.350 -0.033 0.000 0.296 108 T C -0.245 174.541 174.700 0.144 0.000 0.968 108 T CA -0.795 61.355 62.100 0.084 0.000 1.107 108 T CB 0.596 69.495 68.868 0.051 0.000 0.916 108 T HN 0.360 nan 8.240 nan 0.000 0.517 109 L N 2.962 124.314 121.223 0.216 0.000 2.341 109 L HA 0.692 5.012 4.340 -0.033 0.000 0.278 109 L C -0.549 176.442 176.870 0.201 0.000 1.005 109 L CA -0.163 54.809 54.840 0.220 0.000 0.818 109 L CB 2.276 44.519 42.059 0.306 0.000 1.259 109 L HN 0.856 nan 8.230 nan 0.000 0.418 110 T N 4.596 119.252 114.554 0.169 0.000 2.809 110 T HA 0.582 4.912 4.350 -0.033 0.000 0.284 110 T C -0.889 173.927 174.700 0.194 0.000 0.992 110 T CA -0.349 61.865 62.100 0.191 0.000 0.957 110 T CB 1.387 70.365 68.868 0.183 0.000 0.942 110 T HN 0.361 nan 8.240 nan 0.000 0.439 111 V N 3.299 123.324 119.914 0.186 0.000 2.357 111 V HA 0.790 4.890 4.120 -0.033 0.000 0.284 111 V C -0.022 176.156 176.094 0.140 0.000 1.018 111 V CA -0.418 61.969 62.300 0.144 0.000 0.841 111 V CB 1.421 33.308 31.823 0.107 0.000 0.991 111 V HN 0.901 nan 8.190 nan 0.000 0.437 112 S N 2.574 118.349 115.700 0.125 0.000 2.537 112 S HA 0.375 4.825 4.470 -0.033 0.000 0.271 112 S C 0.721 175.285 174.600 -0.061 0.000 1.148 112 S CA 0.144 58.362 58.200 0.031 0.000 0.868 112 S CB 2.174 65.417 63.200 0.071 0.000 1.115 112 S HN 0.942 nan 8.310 nan 0.000 0.461 113 S N 2.380 118.000 115.700 -0.133 0.000 2.558 113 S HA 0.405 4.855 4.470 -0.033 0.000 0.217 113 S C 0.879 175.336 174.600 -0.237 0.000 0.975 113 S CA 0.271 58.390 58.200 -0.135 0.000 0.912 113 S CB -0.294 62.845 63.200 -0.102 0.000 0.776 113 S HN 1.152 nan 8.310 nan 0.000 0.526 114 A N 1.702 124.234 122.820 -0.481 0.000 2.445 114 A HA 0.590 4.890 4.320 -0.033 0.000 0.242 114 A C 0.449 177.710 177.584 -0.538 0.000 1.075 114 A CA -0.347 51.287 52.037 -0.671 0.000 0.777 114 A CB 0.181 18.464 19.000 -1.196 0.000 1.013 114 A HN 0.423 nan 8.150 nan 0.000 0.493 115 S N 0.317 115.879 115.700 -0.228 0.000 2.617 115 S HA 0.429 4.879 4.470 -0.033 0.000 0.283 115 S C 0.312 175.052 174.600 0.234 0.000 1.189 115 S CA -0.511 57.704 58.200 0.024 0.000 1.036 115 S CB 1.067 64.286 63.200 0.032 0.000 1.014 115 S HN 0.764 nan 8.310 nan 0.000 0.522 116 T N 3.259 118.024 114.554 0.351 0.000 2.866 116 T HA 0.108 4.438 4.350 -0.033 0.000 0.293 116 T C 0.048 174.928 174.700 0.300 0.000 1.005 116 T CA 0.602 62.938 62.100 0.393 0.000 1.162 116 T CB -0.251 68.763 68.868 0.243 0.000 0.968 116 T HN 0.483 nan 8.240 nan 0.000 0.530 117 K N 1.876 122.494 120.400 0.364 0.000 2.550 117 K HA 0.492 4.792 4.320 -0.033 0.000 0.252 117 K C 0.008 176.748 176.600 0.233 0.000 0.943 117 K CA -0.721 55.715 56.287 0.249 0.000 0.806 117 K CB 1.662 34.270 32.500 0.181 0.000 1.289 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.633 112.542 108.800 0.182 0.000 2.527 118 G HA2 0.325 4.265 3.960 -0.033 0.000 0.248 118 G HA3 0.325 4.265 3.960 -0.033 0.000 0.248 118 G C -2.416 172.500 174.900 0.026 0.000 1.231 118 G CA -0.903 44.269 45.100 0.121 0.000 0.838 118 G HN 0.418 nan 8.290 nan 0.000 0.570 119 P HA 0.248 nan 4.420 nan 0.000 0.281 119 P C -0.305 176.951 177.300 -0.073 0.000 1.249 119 P CA -0.406 62.686 63.100 -0.013 0.000 0.810 119 P CB 1.563 33.209 31.700 -0.092 0.000 1.008 120 S N 0.545 116.187 115.700 -0.097 0.000 2.562 120 S HA 0.343 4.793 4.470 -0.033 0.000 0.275 120 S C -0.033 174.260 174.600 -0.513 0.000 1.281 120 S CA -0.485 57.523 58.200 -0.320 0.000 1.045 120 S CB 0.424 63.440 63.200 -0.306 0.000 0.962 120 S HN 0.210 nan 8.310 nan 0.000 0.503 121 V N 4.720 124.242 119.914 -0.653 0.000 2.378 121 V HA 0.500 4.600 4.120 -0.033 0.000 0.288 121 V C -1.067 174.687 176.094 -0.566 0.000 1.016 121 V CA -0.557 61.456 62.300 -0.477 0.000 0.840 121 V CB 0.439 32.110 31.823 -0.254 0.000 0.994 121 V HN 0.700 nan 8.190 nan 0.000 0.431 122 F N 6.007 125.980 119.950 0.037 0.000 2.507 122 F HA 0.694 5.200 4.527 -0.035 0.000 0.327 122 F C -2.156 173.681 175.800 0.061 0.000 1.068 122 F CA -2.901 55.126 58.000 0.045 0.000 0.965 122 F CB 1.854 40.882 39.000 0.047 0.000 1.192 122 F HN 0.264 nan 8.300 nan 0.000 0.476 123 P HA 0.278 nan 4.420 nan 0.000 0.285 123 P C -0.991 176.421 177.300 0.188 0.000 1.259 123 P CA -0.226 62.995 63.100 0.201 0.000 0.794 123 P CB 1.269 33.070 31.700 0.169 0.000 0.940 124 L N 2.542 123.878 121.223 0.188 0.000 2.288 124 L HA 0.476 4.796 4.340 -0.033 0.000 0.283 124 L C 0.871 177.812 176.870 0.118 0.000 1.072 124 L CA -0.612 54.314 54.840 0.144 0.000 0.862 124 L CB 0.504 42.653 42.059 0.150 0.000 1.245 124 L HN 0.382 nan 8.230 nan 0.000 0.432 125 A N 5.267 128.144 122.820 0.095 0.000 2.302 125 A HA 0.913 5.213 4.320 -0.033 0.000 0.285 125 A C -2.229 175.386 177.584 0.052 0.000 1.105 125 A CA -0.839 51.245 52.037 0.079 0.000 0.816 125 A CB 0.308 19.354 19.000 0.076 0.000 1.067 125 A HN 0.492 nan 8.150 nan 0.000 0.489 137 T N 1.484 116.032 114.554 -0.010 0.000 2.823 137 T HA 0.756 5.086 4.350 -0.033 0.000 0.279 137 T C -0.301 174.384 174.700 -0.025 0.000 0.998 137 T CA 0.432 62.520 62.100 -0.021 0.000 0.994 137 T CB 1.826 70.680 68.868 -0.024 0.000 0.960 137 T HN 0.871 nan 8.240 nan 0.000 0.448 138 A N 1.961 124.756 122.820 -0.042 0.000 2.355 138 A HA 0.920 5.220 4.320 -0.033 0.000 0.324 138 A C -0.364 177.170 177.584 -0.083 0.000 1.117 138 A CA -0.880 51.129 52.037 -0.046 0.000 0.785 138 A CB 1.100 20.079 19.000 -0.035 0.000 1.254 138 A HN 1.028 nan 8.150 nan 0.000 0.453 139 A N 0.954 123.735 122.820 -0.066 0.000 2.337 139 A HA 0.806 5.106 4.320 -0.033 0.000 0.329 139 A C -0.536 176.995 177.584 -0.088 0.000 1.146 139 A CA -0.393 51.592 52.037 -0.087 0.000 0.800 139 A CB 0.525 19.505 19.000 -0.033 0.000 1.220 139 A HN 2.026 nan 8.150 nan 0.000 0.472 140 L N -0.537 120.595 121.223 -0.150 0.000 2.491 140 L HA 1.093 5.413 4.340 -0.033 0.000 0.254 140 L C -0.061 176.766 176.870 -0.073 0.000 1.048 140 L CA -0.021 54.763 54.840 -0.094 0.000 0.855 140 L CB 1.565 43.543 42.059 -0.134 0.000 1.466 140 L HN 1.459 nan 8.230 nan 0.000 0.409 141 G N -1.323 107.563 108.800 0.144 0.000 2.342 141 G HA2 0.513 4.453 3.960 -0.033 0.000 0.297 141 G HA3 0.513 4.453 3.960 -0.033 0.000 0.297 141 G C -2.099 173.080 174.900 0.466 0.000 1.313 141 G CA -0.324 45.008 45.100 0.386 0.000 0.830 141 G HN 0.813 nan 8.290 nan 0.000 0.506 142 c N -0.234 118.628 118.600 0.437 0.000 2.441 142 c HA 0.685 5.235 4.570 -0.033 0.000 0.318 142 c C -0.235 173.976 174.090 0.202 0.000 1.222 142 c CA -0.561 55.905 56.329 0.228 0.000 1.474 142 c CB 0.569 43.095 42.510 0.025 0.000 2.125 142 c HN 0.812 nan 8.230 nan 0.000 0.479 143 L N 5.126 126.466 121.223 0.195 0.000 2.260 143 L HA 0.621 4.941 4.340 -0.033 0.000 0.289 143 L C -0.497 176.468 176.870 0.159 0.000 1.057 143 L CA 0.350 55.314 54.840 0.207 0.000 0.811 143 L CB 0.883 43.098 42.059 0.260 0.000 1.184 143 L HN 0.511 nan 8.230 nan 0.000 0.429 144 V N 6.010 126.012 119.914 0.146 0.000 2.277 144 V HA 0.396 4.496 4.120 -0.033 0.000 0.269 144 V C 0.144 176.368 176.094 0.217 0.000 1.036 144 V CA -0.589 61.772 62.300 0.101 0.000 0.821 144 V CB 0.576 32.427 31.823 0.047 0.000 1.052 144 V HN 0.734 nan 8.190 nan 0.000 0.462 145 K N 2.993 123.500 120.400 0.179 0.000 2.207 145 K HA 0.440 4.740 4.320 -0.033 0.000 0.255 145 K C -0.742 175.974 176.600 0.192 0.000 0.941 145 K CA -0.541 55.876 56.287 0.216 0.000 0.825 145 K CB 0.999 33.665 32.500 0.277 0.000 1.119 145 K HN 0.644 nan 8.250 nan 0.000 0.430 146 D N 2.432 122.913 120.400 0.135 0.000 2.990 146 D HA -0.220 4.400 4.640 -0.033 0.000 0.245 146 D C -1.253 175.124 176.300 0.128 0.000 1.120 146 D CA 1.183 55.231 54.000 0.080 0.000 0.838 146 D CB -1.396 39.456 40.800 0.087 0.000 1.000 146 D HN 0.501 nan 8.370 nan 0.000 0.420 147 Y N -1.280 119.053 120.300 0.056 0.000 2.570 147 Y HA 0.822 5.354 4.550 -0.030 0.000 0.345 147 Y C -1.090 174.944 175.900 0.224 0.000 1.014 147 Y CA -1.777 56.305 58.100 -0.029 0.000 1.063 147 Y CB 1.707 39.941 38.460 -0.377 0.000 1.272 147 Y HN 0.007 nan 8.280 nan 0.000 0.477 148 F N 3.492 123.571 119.950 0.215 0.000 2.654 148 F HA 0.673 5.195 4.527 -0.009 0.000 0.314 148 F C -3.054 173.005 175.800 0.431 0.000 1.116 148 F CA -2.019 56.173 58.000 0.321 0.000 1.017 148 F CB 2.388 41.501 39.000 0.189 0.000 1.285 148 F HN 0.447 nan 8.300 nan 0.000 0.448 149 P HA 0.228 nan 4.420 nan 0.000 0.306 149 P C -0.874 176.390 177.300 -0.062 0.000 1.309 149 P CA -0.224 62.390 63.100 -0.810 0.000 0.759 149 P CB 0.978 32.108 31.700 -0.948 0.000 1.314 150 E N 0.115 120.128 120.200 -0.310 0.000 2.425 150 E HA 0.148 4.478 4.350 -0.033 0.000 0.258 150 E C -1.776 174.792 176.600 -0.054 0.000 1.151 150 E CA -0.687 55.628 56.400 -0.142 0.000 0.958 150 E CB -0.520 28.972 29.700 -0.348 0.000 0.968 150 E HN 0.437 nan 8.360 nan 0.000 0.451 151 P HA 0.336 nan 4.420 nan 0.000 0.289 151 P C -0.907 176.404 177.300 0.018 0.000 1.302 151 P CA -0.634 62.471 63.100 0.007 0.000 0.923 151 P CB 1.431 33.111 31.700 -0.033 0.000 1.238 152 V N 0.690 120.551 119.914 -0.087 0.000 2.628 152 V HA 0.575 4.675 4.120 -0.033 0.000 0.306 152 V C 0.314 176.343 176.094 -0.108 0.000 1.045 152 V CA -0.225 61.950 62.300 -0.209 0.000 0.905 152 V CB 1.939 33.421 31.823 -0.567 0.000 0.997 152 V HN 0.878 nan 8.190 nan 0.000 0.436 153 T N 1.785 116.279 114.554 -0.099 0.000 2.887 153 T HA 0.877 5.207 4.350 -0.033 0.000 0.288 153 T C -0.788 173.861 174.700 -0.086 0.000 1.021 153 T CA -0.584 61.475 62.100 -0.067 0.000 1.000 153 T CB 1.786 70.622 68.868 -0.053 0.000 1.034 153 T HN 0.362 nan 8.240 nan 0.000 0.467 163 S N -0.332 115.393 115.700 0.041 0.000 3.581 163 S HA -0.149 4.301 4.470 -0.033 0.000 0.354 163 S C 1.326 175.945 174.600 0.031 0.000 1.059 163 S CA 1.685 59.896 58.200 0.017 0.000 1.060 163 S CB -1.463 61.742 63.200 0.009 0.000 0.908 163 S HN 1.173 nan 8.310 nan 0.000 0.475 164 G N -0.510 108.324 108.800 0.056 0.000 2.194 164 G HA2 -0.108 3.832 3.960 -0.033 0.000 0.236 164 G HA3 -0.108 3.832 3.960 -0.033 0.000 0.236 164 G C 0.871 175.809 174.900 0.063 0.000 0.987 164 G CA 0.851 45.984 45.100 0.055 0.000 0.635 164 G HN 1.690 nan 8.290 nan 0.000 0.520 165 A N -0.825 122.038 122.820 0.072 0.000 1.968 165 A HA 0.545 4.845 4.320 -0.033 0.000 0.217 165 A C 1.220 178.848 177.584 0.073 0.000 1.169 165 A CA 1.785 53.860 52.037 0.063 0.000 0.638 165 A CB 0.032 19.066 19.000 0.058 0.000 0.812 165 A HN 1.387 nan 8.150 nan 0.000 0.446 166 L N 0.716 122.007 121.223 0.113 0.000 2.294 166 L HA 0.514 4.834 4.340 -0.033 0.000 0.283 166 L C 0.693 177.606 176.870 0.071 0.000 1.015 166 L CA 0.859 55.757 54.840 0.096 0.000 0.831 166 L CB 1.374 43.523 42.059 0.151 0.000 1.217 166 L HN 0.227 nan 8.230 nan 0.000 0.420 167 T N -1.296 113.265 114.554 0.011 0.000 2.969 167 T HA 0.232 4.562 4.350 -0.033 0.000 0.258 167 T C 0.678 175.327 174.700 -0.084 0.000 0.962 167 T CA 0.042 62.132 62.100 -0.017 0.000 0.903 167 T CB -0.085 68.785 68.868 0.003 0.000 1.177 167 T HN 0.425 nan 8.240 nan 0.000 0.511 168 S N 1.907 117.556 115.700 -0.086 0.000 2.488 168 S HA 0.556 5.006 4.470 -0.033 0.000 0.278 168 S C 1.022 175.507 174.600 -0.192 0.000 1.259 168 S CA 0.436 58.570 58.200 -0.110 0.000 1.061 168 S CB -0.165 62.993 63.200 -0.070 0.000 0.910 168 S HN 1.142 nan 8.310 nan 0.000 0.491 172 H N 2.198 121.161 119.070 -0.178 0.000 2.646 172 H HA 0.540 5.076 4.556 -0.034 0.000 0.328 172 H C -0.420 174.697 175.328 -0.352 0.000 0.998 172 H CA -0.467 55.386 56.048 -0.326 0.000 1.225 172 H CB 2.127 31.584 29.762 -0.508 0.000 1.457 172 H HN 0.531 nan 8.280 nan 0.000 0.505 173 T N 5.100 119.566 114.554 -0.148 0.000 2.753 173 T HA 0.272 4.602 4.350 -0.033 0.000 0.297 173 T C 0.409 175.035 174.700 -0.123 0.000 0.981 173 T CA -0.504 61.568 62.100 -0.046 0.000 0.956 173 T CB -0.067 68.840 68.868 0.064 0.000 0.936 173 T HN 0.192 nan 8.240 nan 0.000 0.463 174 F N 3.858 123.887 119.950 0.133 0.000 2.418 174 F HA 0.340 4.847 4.527 -0.034 0.000 0.341 174 F C -1.556 174.304 175.800 0.100 0.000 1.120 174 F CA -2.257 55.806 58.000 0.105 0.000 1.232 174 F CB -0.022 39.038 39.000 0.100 0.000 1.175 174 F HN 0.337 nan 8.300 nan 0.000 0.569 175 P HA 0.103 nan 4.420 nan 0.000 0.266 175 P C -0.825 176.604 177.300 0.216 0.000 1.195 175 P CA -0.250 62.963 63.100 0.190 0.000 0.768 175 P CB 0.394 32.188 31.700 0.157 0.000 0.838 176 A N 2.909 125.848 122.820 0.198 0.000 2.483 176 A HA 0.400 4.700 4.320 -0.033 0.000 0.238 176 A C 0.280 177.998 177.584 0.222 0.000 1.070 176 A CA -0.217 51.959 52.037 0.232 0.000 0.770 176 A CB -0.189 18.957 19.000 0.245 0.000 1.008 176 A HN 0.481 nan 8.150 nan 0.000 0.497 177 V N 0.885 120.923 119.914 0.207 0.000 2.547 177 V HA 0.671 4.771 4.120 -0.033 0.000 0.299 177 V C -0.197 175.984 176.094 0.145 0.000 1.040 177 V CA -1.075 61.321 62.300 0.160 0.000 0.913 177 V CB 1.294 33.168 31.823 0.085 0.000 0.992 177 V HN 0.875 nan 8.190 nan 0.000 0.449 178 L N 4.208 125.467 121.223 0.061 0.000 2.315 178 L HA 0.445 4.765 4.340 -0.033 0.000 0.283 178 L C 0.425 177.208 176.870 -0.146 0.000 1.089 178 L CA 0.590 55.299 54.840 -0.218 0.000 0.833 178 L CB 0.416 42.331 42.059 -0.241 0.000 1.170 178 L HN 0.915 nan 8.230 nan 0.000 0.442 179 Q N 2.317 122.014 119.800 -0.171 0.000 2.407 179 Q HA 0.303 4.623 4.340 -0.033 0.000 0.214 179 Q C 0.541 176.481 176.000 -0.101 0.000 1.043 179 Q CA -0.532 55.211 55.803 -0.100 0.000 0.983 179 Q CB 0.677 29.368 28.738 -0.079 0.000 1.211 179 Q HN 0.783 nan 8.270 nan 0.000 0.564 183 G N 1.528 110.238 108.800 -0.150 0.000 2.176 183 G HA2 -0.190 3.750 3.960 -0.033 0.000 0.253 183 G HA3 -0.190 3.750 3.960 -0.033 0.000 0.253 183 G C -0.160 174.579 174.900 -0.269 0.000 0.979 183 G CA 0.341 45.318 45.100 -0.206 0.000 0.641 183 G HN 0.746 nan 8.290 nan 0.000 0.530 184 L N -0.242 120.842 121.223 -0.231 0.000 2.334 184 L HA 0.704 5.024 4.340 -0.033 0.000 0.272 184 L C 0.565 177.225 176.870 -0.349 0.000 1.020 184 L CA -1.621 53.092 54.840 -0.213 0.000 0.812 184 L CB 0.935 42.942 42.059 -0.087 0.000 1.264 184 L HN 0.062 nan 8.230 nan 0.000 0.439 185 Y N 0.267 120.377 120.300 -0.317 0.000 2.300 185 Y HA 0.444 4.975 4.550 -0.031 0.000 0.328 185 Y C 0.631 176.240 175.900 -0.486 0.000 1.270 185 Y CA 0.126 57.916 58.100 -0.516 0.000 1.352 185 Y CB 1.546 39.448 38.460 -0.931 0.000 1.286 185 Y HN 0.498 nan 8.280 nan 0.000 0.536 186 S N 1.788 117.478 115.700 -0.016 0.000 2.537 186 S HA 0.809 5.259 4.470 -0.033 0.000 0.270 186 S C -1.821 172.930 174.600 0.252 0.000 1.142 186 S CA -0.666 57.627 58.200 0.155 0.000 0.870 186 S CB 0.675 63.939 63.200 0.106 0.000 1.112 186 S HN 0.619 nan 8.310 nan 0.000 0.466 187 L N 0.569 121.976 121.223 0.307 0.000 2.600 187 L HA 0.955 5.275 4.340 -0.033 0.000 0.257 187 L C -0.817 176.199 176.870 0.245 0.000 1.048 187 L CA -0.507 54.495 54.840 0.270 0.000 0.869 187 L CB 1.426 43.664 42.059 0.298 0.000 1.482 187 L HN 0.448 nan 8.230 nan 0.000 0.408 188 S N -0.189 115.684 115.700 0.288 0.000 2.568 188 S HA 0.829 5.279 4.470 -0.033 0.000 0.293 188 S C -1.073 173.782 174.600 0.425 0.000 1.089 188 S CA -0.609 57.781 58.200 0.316 0.000 0.945 188 S CB 1.739 65.100 63.200 0.267 0.000 1.077 188 S HN 0.857 nan 8.310 nan 0.000 0.485 189 S N 1.595 117.524 115.700 0.381 0.000 2.561 189 S HA 0.776 5.226 4.470 -0.033 0.000 0.303 189 S C -0.720 174.169 174.600 0.481 0.000 1.110 189 S CA -0.574 57.878 58.200 0.420 0.000 1.034 189 S CB 0.504 63.956 63.200 0.419 0.000 1.010 189 S HN 0.780 nan 8.310 nan 0.000 0.482 190 V N 2.250 122.342 119.914 0.297 0.000 3.141 190 V HA 1.036 5.136 4.120 -0.033 0.000 0.312 190 V C -0.761 175.197 176.094 -0.227 0.000 1.157 190 V CA -0.694 61.667 62.300 0.103 0.000 1.041 190 V CB 1.504 33.455 31.823 0.214 0.000 1.071 190 V HN 0.819 nan 8.190 nan 0.000 0.441 191 V N 1.247 120.929 119.914 -0.386 0.000 3.098 191 V HA 0.763 4.863 4.120 -0.033 0.000 0.294 191 V C -0.441 175.411 176.094 -0.402 0.000 1.351 191 V CA 0.533 62.511 62.300 -0.536 0.000 0.999 191 V CB 2.671 33.929 31.823 -0.941 0.000 1.104 191 V HN 1.570 nan 8.190 nan 0.000 0.438 192 T N 3.072 117.436 114.554 -0.317 0.000 2.823 192 T HA 0.850 5.180 4.350 -0.033 0.000 0.279 192 T C -0.468 174.091 174.700 -0.236 0.000 0.998 192 T CA -0.246 61.719 62.100 -0.224 0.000 0.994 192 T CB 1.387 70.183 68.868 -0.120 0.000 0.960 192 T HN 1.632 nan 8.240 nan 0.000 0.448 193 V N -0.838 118.949 119.914 -0.212 0.000 3.130 193 V HA 0.837 4.937 4.120 -0.033 0.000 0.310 193 V C -3.185 172.868 176.094 -0.069 0.000 1.158 193 V CA -3.370 58.837 62.300 -0.155 0.000 1.029 193 V CB 1.511 33.193 31.823 -0.236 0.000 1.057 193 V HN 0.651 nan 8.190 nan 0.000 0.436 194 P HA 0.256 nan 4.420 nan 0.000 0.269 194 P C 0.779 178.087 177.300 0.013 0.000 1.209 194 P CA 0.219 63.319 63.100 0.000 0.000 0.776 194 P CB 0.760 32.469 31.700 0.016 0.000 0.876 195 S N 1.084 116.789 115.700 0.008 0.000 2.419 195 S HA -0.168 4.282 4.470 -0.033 0.000 0.235 195 S C 1.839 176.458 174.600 0.032 0.000 1.019 195 S CA 1.724 59.934 58.200 0.017 0.000 0.982 195 S CB -0.892 62.315 63.200 0.011 0.000 0.789 195 S HN 0.690 nan 8.310 nan 0.000 0.490 196 S N 1.733 117.450 115.700 0.029 0.000 2.402 196 S HA -0.012 4.438 4.470 -0.033 0.000 0.229 196 S C 1.709 176.334 174.600 0.041 0.000 1.021 196 S CA 1.047 59.265 58.200 0.029 0.000 0.974 196 S CB -0.443 62.770 63.200 0.021 0.000 0.800 196 S HN 0.403 nan 8.310 nan 0.000 0.484 197 S N 1.701 117.438 115.700 0.062 0.000 2.527 197 S HA 0.317 4.767 4.470 -0.033 0.000 0.222 197 S C 1.579 176.243 174.600 0.106 0.000 0.985 197 S CA 0.140 58.388 58.200 0.079 0.000 0.921 197 S CB -0.432 62.840 63.200 0.122 0.000 0.772 197 S HN 0.408 nan 8.310 nan 0.000 0.529 198 L N 1.317 122.614 121.223 0.124 0.000 2.081 198 L HA -0.134 4.186 4.340 -0.033 0.000 0.212 198 L C 2.641 179.563 176.870 0.086 0.000 1.080 198 L CA 1.378 56.306 54.840 0.147 0.000 0.754 198 L CB -0.929 41.194 42.059 0.106 0.000 0.893 198 L HN 0.455 nan 8.230 nan 0.000 0.433 199 G N -1.196 107.634 108.800 0.050 0.000 2.448 199 G HA2 -0.111 3.829 3.960 -0.033 0.000 0.218 199 G HA3 -0.111 3.829 3.960 -0.033 0.000 0.218 199 G C 0.861 175.765 174.900 0.007 0.000 1.135 199 G CA 0.903 46.020 45.100 0.028 0.000 0.784 199 G HN 0.435 nan 8.290 nan 0.000 0.543 206 Y N 2.719 123.092 120.300 0.122 0.000 2.326 206 Y HA 0.733 5.263 4.550 -0.033 0.000 0.331 206 Y C 0.041 176.107 175.900 0.277 0.000 0.962 206 Y CA -1.279 56.956 58.100 0.226 0.000 1.167 206 Y CB 1.091 39.678 38.460 0.212 0.000 1.148 206 Y HN 0.488 nan 8.280 nan 0.000 0.463 207 I N 3.893 124.706 120.570 0.405 0.000 2.466 207 I HA 0.375 4.525 4.170 -0.033 0.000 0.289 207 I C -0.612 175.436 176.117 -0.115 0.000 1.026 207 I CA -0.906 60.476 61.300 0.136 0.000 1.078 207 I CB 1.375 39.406 38.000 0.053 0.000 1.249 207 I HN 0.667 nan 8.210 nan 0.000 0.429 208 c N 2.903 121.170 118.600 -0.555 0.000 2.369 208 c HA 0.569 5.119 4.570 -0.033 0.000 0.358 208 c C -0.097 173.690 174.090 -0.506 0.000 1.274 208 c CA -0.827 54.869 56.329 -1.055 0.000 1.935 208 c CB -0.679 40.923 42.510 -1.514 0.000 2.431 208 c HN 0.799 nan 8.230 nan 0.000 0.545 209 N N 2.266 120.716 118.700 -0.417 0.000 2.457 209 N HA 0.537 5.257 4.740 -0.033 0.000 0.250 209 N C -0.913 174.461 175.510 -0.228 0.000 0.982 209 N CA -0.443 52.463 53.050 -0.240 0.000 0.941 209 N CB 1.575 39.969 38.487 -0.154 0.000 1.120 209 N HN 0.643 nan 8.380 nan 0.000 0.505 210 V N 2.124 121.921 119.914 -0.194 0.000 2.398 210 V HA 0.388 4.488 4.120 -0.033 0.000 0.286 210 V C -0.270 175.749 176.094 -0.125 0.000 1.026 210 V CA -0.764 61.433 62.300 -0.171 0.000 0.868 210 V CB 1.367 33.082 31.823 -0.180 0.000 0.982 210 V HN 0.662 nan 8.190 nan 0.000 0.443 211 N N 2.647 121.280 118.700 -0.111 0.000 2.442 211 N HA 0.260 4.980 4.740 -0.033 0.000 0.274 211 N C -0.936 174.538 175.510 -0.059 0.000 1.002 211 N CA -0.418 52.585 53.050 -0.079 0.000 0.910 211 N CB 0.969 39.411 38.487 -0.075 0.000 1.244 211 N HN 0.837 nan 8.380 nan 0.000 0.492 212 H N 4.032 123.007 119.070 -0.158 0.000 2.697 212 H HA 0.234 4.768 4.556 -0.036 0.000 0.270 212 H C 0.302 175.574 175.328 -0.093 0.000 1.188 212 H CA -0.259 55.690 56.048 -0.165 0.000 1.322 212 H CB 0.825 30.472 29.762 -0.193 0.000 1.405 212 H HN 0.545 nan 8.280 nan 0.000 0.502 213 K N 3.147 123.377 120.400 -0.285 0.000 2.097 213 K HA -0.055 4.245 4.320 -0.033 0.000 0.206 213 K C -1.009 175.403 176.600 -0.313 0.000 1.049 213 K CA 0.977 57.123 56.287 -0.235 0.000 0.933 213 K CB -0.557 31.848 32.500 -0.157 0.000 0.717 213 K HN 0.469 nan 8.250 nan 0.000 0.442 214 P HA -0.147 nan 4.420 nan 0.000 0.219 214 P C 0.924 178.079 177.300 -0.242 0.000 1.146 214 P CA 1.435 64.316 63.100 -0.364 0.000 0.808 214 P CB 0.070 31.531 31.700 -0.398 0.000 0.779 215 S N -3.466 112.069 115.700 -0.275 0.000 2.554 215 S HA 0.141 4.591 4.470 -0.033 0.000 0.226 215 S C 0.781 175.374 174.600 -0.011 0.000 0.980 215 S CA -0.369 57.826 58.200 -0.008 0.000 0.939 215 S CB -0.898 62.422 63.200 0.200 0.000 0.832 215 S HN -0.020 nan 8.310 nan 0.000 0.486 216 N N 1.616 120.275 118.700 -0.068 0.000 2.721 216 N HA -0.119 4.601 4.740 -0.033 0.000 0.249 216 N C -1.126 174.377 175.510 -0.013 0.000 1.072 216 N CA 1.218 54.243 53.050 -0.042 0.000 0.710 216 N CB -1.513 36.958 38.487 -0.026 0.000 0.993 216 N HN 0.558 nan 8.380 nan 0.000 0.547 217 T N 1.310 115.871 114.554 0.012 0.000 2.767 217 T HA 0.389 4.719 4.350 -0.033 0.000 0.288 217 T C 0.412 175.107 174.700 -0.007 0.000 0.963 217 T CA -0.182 61.933 62.100 0.025 0.000 1.019 217 T CB 1.758 70.674 68.868 0.079 0.000 0.923 217 T HN 0.026 nan 8.240 nan 0.000 0.468 218 K N 2.169 122.553 120.400 -0.027 0.000 2.378 218 K HA 0.742 5.042 4.320 -0.033 0.000 0.252 218 K C -1.387 175.178 176.600 -0.058 0.000 0.931 218 K CA -0.898 55.361 56.287 -0.048 0.000 0.794 218 K CB 2.585 35.057 32.500 -0.047 0.000 1.181 218 K HN 0.278 nan 8.250 nan 0.000 0.425 219 V N 2.024 121.889 119.914 -0.082 0.000 2.686 219 V HA 0.261 4.361 4.120 -0.033 0.000 0.306 219 V C -1.296 174.732 176.094 -0.110 0.000 1.065 219 V CA -1.000 61.245 62.300 -0.092 0.000 0.894 219 V CB 2.218 33.974 31.823 -0.112 0.000 1.004 219 V HN 0.731 nan 8.190 nan 0.000 0.424 220 D N 3.511 123.856 120.400 -0.092 0.000 2.381 220 D HA 0.416 5.036 4.640 -0.033 0.000 0.235 220 D C -0.492 175.756 176.300 -0.087 0.000 1.068 220 D CA -0.572 53.368 54.000 -0.100 0.000 0.832 220 D CB 2.345 43.103 40.800 -0.070 0.000 1.101 220 D HN 0.319 nan 8.370 nan 0.000 0.515 221 K N 2.257 122.588 120.400 -0.114 0.000 2.404 221 K HA 0.183 4.483 4.320 -0.033 0.000 0.257 221 K C -0.376 176.212 176.600 -0.020 0.000 1.026 221 K CA -0.670 55.575 56.287 -0.069 0.000 0.951 221 K CB 0.687 33.135 32.500 -0.086 0.000 1.203 221 K HN 0.199 nan 8.250 nan 0.000 0.446 222 R N 3.222 123.738 120.500 0.026 0.000 2.489 222 R HA 0.209 4.529 4.340 -0.033 0.000 0.287 222 R C -0.950 175.428 176.300 0.129 0.000 1.053 222 R CA -0.185 55.964 56.100 0.082 0.000 1.036 222 R CB 0.496 30.832 30.300 0.060 0.000 0.966 222 R HN 0.334 nan 8.270 nan 0.000 0.432 223 V N 5.220 125.264 119.914 0.216 0.000 2.357 223 V HA 0.294 4.394 4.120 -0.033 0.000 0.284 223 V C -0.304 175.921 176.094 0.218 0.000 1.018 223 V CA -0.571 61.872 62.300 0.238 0.000 0.841 223 V CB 1.421 33.456 31.823 0.353 0.000 0.991 223 V HN 0.756 nan 8.190 nan 0.000 0.437 224 E N 4.539 124.832 120.200 0.156 0.000 2.212 224 E HA 0.561 4.891 4.350 -0.033 0.000 0.268 224 E C -2.361 174.303 176.600 0.106 0.000 0.902 224 E CA -1.828 54.648 56.400 0.128 0.000 0.779 224 E CB 2.245 32.001 29.700 0.093 0.000 1.172 224 E HN 0.433 nan 8.360 nan 0.000 0.409 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.143 63.100 0.072 0.000 0.800 225 P CB 0.000 31.740 31.700 0.067 0.000 0.726