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 3k6q_1_C DATA FIRST_RESID 2 DATA SEQUENCE QTINATEIRN NFSYYIDTVV RDKPIAVKRN RDVLLFFSEQ IIKDLLQDLK DATA SEQUENCE IHAELSKEDG IIIGTIDGFD LVVSGESEQE VIQKLAEDLL EYAQDYXNDF DATA SEQUENCE KLFYNAPNRK THYPYILKVL LSSNIDEVKG YIYAEXV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.958 176.000 -0.070 0.000 1.003 2 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 2 Q CB 0.000 28.718 28.738 -0.032 0.000 1.108 3 T N -1.372 113.138 114.554 -0.074 0.000 2.907 3 T HA 0.848 5.200 4.350 0.003 0.000 0.292 3 T C -0.426 174.208 174.700 -0.110 0.000 1.043 3 T CA -0.648 61.387 62.100 -0.109 0.000 1.003 3 T CB 1.097 69.904 68.868 -0.102 0.000 1.084 3 T HN 0.433 nan 8.240 nan 0.000 0.483 4 I N 2.455 122.926 120.570 -0.165 0.000 2.404 4 I HA 0.344 4.516 4.170 0.003 0.000 0.293 4 I C -0.092 175.916 176.117 -0.182 0.000 0.992 4 I CA -1.135 60.061 61.300 -0.173 0.000 1.149 4 I CB 1.568 39.402 38.000 -0.277 0.000 1.315 4 I HN 0.579 nan 8.210 nan 0.000 0.446 5 N N 3.708 122.336 118.700 -0.121 0.000 2.454 5 N HA 0.076 4.818 4.740 0.003 0.000 0.254 5 N C 0.985 176.430 175.510 -0.108 0.000 1.228 5 N CA 0.121 53.113 53.050 -0.097 0.000 0.900 5 N CB 1.348 39.803 38.487 -0.054 0.000 1.089 5 N HN 0.801 nan 8.380 nan 0.000 0.449 6 A N 2.379 125.144 122.820 -0.090 0.000 1.948 6 A HA -0.189 4.132 4.320 0.003 0.000 0.220 6 A C 1.996 179.565 177.584 -0.025 0.000 1.177 6 A CA 1.995 53.993 52.037 -0.064 0.000 0.636 6 A CB -0.782 18.192 19.000 -0.043 0.000 0.815 6 A HN 0.725 nan 8.150 nan 0.000 0.449 7 T N -0.354 114.189 114.554 -0.019 0.000 2.746 7 T HA -0.148 4.203 4.350 0.003 0.000 0.267 7 T C 1.866 176.586 174.700 0.033 0.000 1.039 7 T CA 1.714 63.817 62.100 0.005 0.000 1.142 7 T CB -0.235 68.634 68.868 0.002 0.000 0.866 7 T HN 0.709 nan 8.240 nan 0.000 0.444 8 E N 1.079 121.293 120.200 0.023 0.000 2.150 8 E HA -0.084 4.268 4.350 0.003 0.000 0.193 8 E C 1.976 178.662 176.600 0.143 0.000 0.985 8 E CA 0.822 57.269 56.400 0.078 0.000 0.814 8 E CB -0.462 29.270 29.700 0.054 0.000 0.752 8 E HN 0.350 nan 8.360 nan 0.000 0.466 9 I N 0.733 121.305 120.570 0.003 0.000 2.163 9 I HA -0.190 3.982 4.170 0.003 0.000 0.240 9 I C 2.640 178.946 176.117 0.315 0.000 1.081 9 I CA 1.432 62.788 61.300 0.094 0.000 1.353 9 I CB -1.148 36.873 38.000 0.036 0.000 1.054 9 I HN 0.275 nan 8.210 nan 0.000 0.407 10 R N 1.334 121.935 120.500 0.169 0.000 2.096 10 R HA -0.208 4.134 4.340 0.003 0.000 0.240 10 R C 1.939 178.334 176.300 0.159 0.000 1.139 10 R CA 2.012 58.176 56.100 0.106 0.000 0.952 10 R CB -0.158 30.154 30.300 0.020 0.000 0.854 10 R HN 0.372 nan 8.270 nan 0.000 0.436 11 N N 0.626 119.415 118.700 0.149 0.000 2.364 11 N HA -0.100 4.641 4.740 0.003 0.000 0.183 11 N C -0.004 175.616 175.510 0.182 0.000 1.022 11 N CA 0.955 54.085 53.050 0.133 0.000 0.883 11 N CB -0.013 38.533 38.487 0.099 0.000 0.965 11 N HN 0.308 nan 8.380 nan 0.000 0.438 12 N N -0.266 118.613 118.700 0.299 0.000 2.571 12 N HA 0.056 4.798 4.740 0.003 0.000 0.298 12 N C 0.157 175.930 175.510 0.438 0.000 1.671 12 N CA -0.244 52.993 53.050 0.312 0.000 0.900 12 N CB 0.145 38.800 38.487 0.280 0.000 1.365 12 N HN 0.009 nan 8.380 nan 0.000 0.493 13 F N 1.887 121.970 119.950 0.223 0.000 2.134 13 F HA -0.133 4.396 4.527 0.003 0.000 0.299 13 F C 2.494 178.400 175.800 0.176 0.000 1.097 13 F CA 1.287 59.415 58.000 0.214 0.000 1.264 13 F CB -0.155 38.921 39.000 0.126 0.000 1.001 13 F HN 0.087 nan 8.300 nan 0.000 0.479 14 S N -1.094 114.647 115.700 0.069 0.000 2.368 14 S HA -0.271 4.200 4.470 0.003 0.000 0.224 14 S C 2.121 176.684 174.600 -0.062 0.000 1.029 14 S CA 1.271 59.437 58.200 -0.057 0.000 0.988 14 S CB -0.935 62.284 63.200 0.032 0.000 0.838 14 S HN 0.556 nan 8.310 nan 0.000 0.462 15 Y N 0.699 120.925 120.300 -0.124 0.000 2.165 15 Y HA -0.156 4.396 4.550 0.003 0.000 0.286 15 Y C 1.788 177.520 175.900 -0.280 0.000 1.155 15 Y CA 1.907 59.875 58.100 -0.220 0.000 1.164 15 Y CB -0.655 37.621 38.460 -0.306 0.000 0.978 15 Y HN 0.372 nan 8.280 nan 0.000 0.513 16 Y N -0.469 119.775 120.300 -0.092 0.000 2.337 16 Y HA -0.130 4.422 4.550 0.003 0.000 0.293 16 Y C 2.431 178.195 175.900 -0.226 0.000 1.123 16 Y CA 1.269 59.273 58.100 -0.160 0.000 1.201 16 Y CB -0.458 38.039 38.460 0.063 0.000 1.011 16 Y HN 0.102 nan 8.280 nan 0.000 0.545 17 I N 0.002 120.446 120.570 -0.209 0.000 2.127 17 I HA -0.355 3.817 4.170 0.003 0.000 0.241 17 I C 2.268 178.266 176.117 -0.199 0.000 1.075 17 I CA 2.048 63.180 61.300 -0.281 0.000 1.334 17 I CB -0.417 37.322 38.000 -0.435 0.000 1.040 17 I HN 0.210 nan 8.210 nan 0.000 0.405 18 D N 0.563 120.828 120.400 -0.225 0.000 2.106 18 D HA -0.229 4.413 4.640 0.003 0.000 0.191 18 D C 2.023 178.184 176.300 -0.231 0.000 0.997 18 D CA 2.365 56.237 54.000 -0.213 0.000 0.834 18 D CB -0.099 40.559 40.800 -0.236 0.000 0.956 18 D HN 0.132 nan 8.370 nan 0.000 0.448 19 T N -0.809 113.534 114.554 -0.351 0.000 2.635 19 T HA -0.164 4.188 4.350 0.003 0.000 0.267 19 T C 2.006 176.635 174.700 -0.119 0.000 1.040 19 T CA 1.756 63.683 62.100 -0.287 0.000 1.156 19 T CB -0.491 68.152 68.868 -0.375 0.000 0.863 19 T HN 0.034 nan 8.240 nan 0.000 0.430 20 V N 0.919 120.796 119.914 -0.061 0.000 2.427 20 V HA -0.109 4.013 4.120 0.003 0.000 0.248 20 V C 2.589 178.668 176.094 -0.024 0.000 1.051 20 V CA 1.171 63.462 62.300 -0.014 0.000 1.048 20 V CB -0.552 31.296 31.823 0.041 0.000 0.666 20 V HN 0.319 nan 8.190 nan 0.000 0.456 21 V N 0.311 120.193 119.914 -0.054 0.000 2.358 21 V HA -0.222 3.900 4.120 0.003 0.000 0.246 21 V C 3.002 179.073 176.094 -0.039 0.000 1.047 21 V CA 2.563 64.837 62.300 -0.043 0.000 1.035 21 V CB -0.976 30.809 31.823 -0.062 0.000 0.658 21 V HN 0.608 nan 8.190 nan 0.000 0.452 22 R N -0.254 120.209 120.500 -0.060 0.000 2.161 22 R HA -0.006 4.336 4.340 0.003 0.000 0.213 22 R C 1.207 177.484 176.300 -0.038 0.000 1.055 22 R CA 1.672 57.741 56.100 -0.053 0.000 0.996 22 R CB -0.551 29.704 30.300 -0.075 0.000 0.901 22 R HN 0.739 nan 8.270 nan 0.000 0.456 23 D N -1.522 118.855 120.400 -0.037 0.000 4.389 23 D HA 0.128 4.770 4.640 0.003 0.000 0.260 23 D C -0.713 175.580 176.300 -0.012 0.000 1.677 23 D CA -0.451 53.534 54.000 -0.025 0.000 1.046 23 D CB -0.055 40.722 40.800 -0.039 0.000 1.482 23 D HN 0.343 nan 8.370 nan 0.000 0.644 24 K N 1.180 121.570 120.400 -0.017 0.000 2.118 24 K HA 0.548 4.870 4.320 0.003 0.000 0.264 24 K C -2.754 173.819 176.600 -0.044 0.000 1.000 24 K CA -1.338 54.939 56.287 -0.016 0.000 0.929 24 K CB 0.639 33.130 32.500 -0.017 0.000 1.021 24 K HN -0.095 nan 8.250 nan 0.000 0.463 25 P HA 0.063 nan 4.420 nan 0.000 0.270 25 P C -0.567 176.594 177.300 -0.232 0.000 1.223 25 P CA -0.273 62.677 63.100 -0.250 0.000 0.785 25 P CB 0.371 31.782 31.700 -0.480 0.000 0.923 26 I N -2.318 118.082 120.570 -0.283 0.000 2.785 26 I HA 0.855 5.027 4.170 0.003 0.000 0.302 26 I C -1.105 174.786 176.117 -0.376 0.000 1.069 26 I CA -1.615 59.526 61.300 -0.264 0.000 1.045 26 I CB 2.534 40.411 38.000 -0.205 0.000 1.236 26 I HN 0.207 nan 8.210 nan 0.000 0.429 27 A N 4.716 127.348 122.820 -0.313 0.000 2.304 27 A HA 0.764 5.086 4.320 0.003 0.000 0.323 27 A C -0.646 176.718 177.584 -0.365 0.000 1.195 27 A CA -0.585 51.265 52.037 -0.311 0.000 0.826 27 A CB 1.278 20.166 19.000 -0.187 0.000 1.184 27 A HN 0.563 nan 8.150 nan 0.000 0.496 28 V N 2.802 122.445 119.914 -0.453 0.000 2.513 28 V HA 0.427 4.549 4.120 0.003 0.000 0.299 28 V C 0.154 176.099 176.094 -0.247 0.000 1.035 28 V CA -0.665 61.379 62.300 -0.426 0.000 0.889 28 V CB 1.713 33.141 31.823 -0.658 0.000 0.988 28 V HN 0.890 nan 8.190 nan 0.000 0.440 29 K N 4.510 124.802 120.400 -0.179 0.000 2.307 29 K HA 0.483 4.805 4.320 0.003 0.000 0.263 29 K C -0.641 175.907 176.600 -0.087 0.000 0.973 29 K CA -0.764 55.456 56.287 -0.112 0.000 0.846 29 K CB 0.899 33.346 32.500 -0.088 0.000 1.100 29 K HN 0.520 nan 8.250 nan 0.000 0.438 30 R N 4.428 124.889 120.500 -0.065 0.000 2.310 30 R HA 0.094 4.436 4.340 0.003 0.000 0.316 30 R C 0.181 176.462 176.300 -0.032 0.000 1.004 30 R CA -0.039 56.035 56.100 -0.044 0.000 0.900 30 R CB -0.052 30.227 30.300 -0.034 0.000 1.152 30 R HN 1.042 nan 8.270 nan 0.000 0.513 31 N N 3.295 121.977 118.700 -0.029 0.000 1.613 31 N HA -0.350 4.392 4.740 0.003 0.000 0.146 31 N C 0.142 175.638 175.510 -0.022 0.000 0.527 31 N CA 2.915 55.951 53.050 -0.023 0.000 1.174 31 N CB -0.395 38.082 38.487 -0.017 0.000 1.340 31 N HN 0.664 nan 8.380 nan 0.000 0.437 32 R N 0.902 121.391 120.500 -0.017 0.000 2.334 32 R HA 0.371 4.713 4.340 0.003 0.000 0.216 32 R C -0.612 175.678 176.300 -0.016 0.000 0.905 32 R CA 0.202 56.292 56.100 -0.015 0.000 1.064 32 R CB 0.106 30.401 30.300 -0.009 0.000 1.046 32 R HN 0.366 nan 8.270 nan 0.000 0.508 33 D N 0.027 120.415 120.400 -0.021 0.000 2.163 33 D HA 0.308 4.950 4.640 0.003 0.000 0.248 33 D C -0.628 175.652 176.300 -0.034 0.000 1.035 33 D CA -0.390 53.599 54.000 -0.020 0.000 0.872 33 D CB 2.686 43.477 40.800 -0.015 0.000 1.183 33 D HN -0.255 nan 8.370 nan 0.000 0.445 34 V N 2.456 122.352 119.914 -0.031 0.000 2.540 34 V HA 0.429 4.551 4.120 0.003 0.000 0.302 34 V C -0.452 175.616 176.094 -0.042 0.000 1.035 34 V CA -0.675 61.594 62.300 -0.053 0.000 0.873 34 V CB 1.700 33.496 31.823 -0.045 0.000 0.992 34 V HN 0.311 nan 8.190 nan 0.000 0.428 35 L N 5.280 126.452 121.223 -0.085 0.000 2.333 35 L HA 0.699 5.041 4.340 0.003 0.000 0.263 35 L C -0.640 176.155 176.870 -0.125 0.000 1.014 35 L CA -0.376 54.438 54.840 -0.042 0.000 0.820 35 L CB 1.896 43.965 42.059 0.016 0.000 1.352 35 L HN 0.396 nan 8.230 nan 0.000 0.421 36 L N 1.485 122.717 121.223 0.015 0.000 2.365 36 L HA 0.593 4.935 4.340 0.003 0.000 0.273 36 L C -1.364 175.597 176.870 0.151 0.000 1.000 36 L CA -0.430 54.366 54.840 -0.072 0.000 0.819 36 L CB 1.791 43.884 42.059 0.057 0.000 1.284 36 L HN 0.262 nan 8.230 nan 0.000 0.418 37 F N 2.490 122.246 119.950 -0.323 0.000 2.467 37 F HA 0.612 5.141 4.527 0.003 0.000 0.336 37 F C -0.322 175.230 175.800 -0.413 0.000 1.123 37 F CA -1.364 56.520 58.000 -0.193 0.000 0.964 37 F CB 1.384 40.314 39.000 -0.116 0.000 1.136 37 F HN 0.134 nan 8.300 nan 0.000 0.447 38 F N 0.211 120.257 119.950 0.160 0.000 2.563 38 F HA 0.459 4.988 4.527 0.003 0.000 0.316 38 F C 0.323 176.140 175.800 0.028 0.000 1.076 38 F CA -1.173 56.872 58.000 0.075 0.000 0.921 38 F CB 1.934 40.962 39.000 0.047 0.000 1.209 38 F HN 0.375 nan 8.300 nan 0.000 0.462 39 S N 0.425 116.244 115.700 0.197 0.000 2.572 39 S HA 0.047 4.519 4.470 0.003 0.000 0.279 39 S C 1.058 175.718 174.600 0.101 0.000 1.341 39 S CA -0.358 57.904 58.200 0.104 0.000 1.043 39 S CB 1.086 64.322 63.200 0.060 0.000 0.887 39 S HN 0.893 nan 8.310 nan 0.000 0.516 40 E N 0.763 120.990 120.200 0.045 0.000 2.097 40 E HA -0.299 4.053 4.350 0.003 0.000 0.196 40 E C 1.922 178.520 176.600 -0.002 0.000 1.000 40 E CA 1.628 58.036 56.400 0.014 0.000 0.804 40 E CB -0.161 29.537 29.700 -0.003 0.000 0.740 40 E HN 0.806 nan 8.360 nan 0.000 0.454 41 Q N 0.700 120.504 119.800 0.007 0.000 2.084 41 Q HA -0.120 4.221 4.340 0.003 0.000 0.202 41 Q C 2.001 177.998 176.000 -0.006 0.000 0.978 41 Q CA 1.495 57.296 55.803 -0.004 0.000 0.844 41 Q CB -0.235 28.504 28.738 0.002 0.000 0.898 41 Q HN 0.423 nan 8.270 nan 0.000 0.426 42 I N -0.201 120.385 120.570 0.026 0.000 2.163 42 I HA -0.277 3.895 4.170 0.003 0.000 0.243 42 I C 1.788 177.870 176.117 -0.057 0.000 1.085 42 I CA 0.798 62.117 61.300 0.032 0.000 1.347 42 I CB -0.332 37.760 38.000 0.153 0.000 1.044 42 I HN 0.260 nan 8.210 nan 0.000 0.408 43 I N 0.669 121.170 120.570 -0.115 0.000 2.252 43 I HA -0.257 3.915 4.170 0.003 0.000 0.245 43 I C 2.471 178.487 176.117 -0.169 0.000 1.102 43 I CA 1.503 62.665 61.300 -0.229 0.000 1.385 43 I CB -1.140 36.701 38.000 -0.265 0.000 1.064 43 I HN 0.261 nan 8.210 nan 0.000 0.414 44 K N 0.732 121.062 120.400 -0.117 0.000 2.044 44 K HA -0.226 4.096 4.320 0.003 0.000 0.210 44 K C 1.714 178.246 176.600 -0.114 0.000 1.049 44 K CA 1.866 58.086 56.287 -0.112 0.000 0.927 44 K CB -0.067 32.391 32.500 -0.071 0.000 0.713 44 K HN 0.278 nan 8.250 nan 0.000 0.443 45 D N 0.835 121.186 120.400 -0.083 0.000 2.144 45 D HA -0.180 4.462 4.640 0.003 0.000 0.199 45 D C 1.858 178.104 176.300 -0.091 0.000 0.984 45 D CA 0.733 54.691 54.000 -0.070 0.000 0.834 45 D CB -0.198 40.578 40.800 -0.040 0.000 0.955 45 D HN 0.147 nan 8.370 nan 0.000 0.465 46 L N 0.180 121.336 121.223 -0.110 0.000 2.131 46 L HA -0.103 4.239 4.340 0.003 0.000 0.210 46 L C 1.785 178.565 176.870 -0.150 0.000 1.092 46 L CA 1.043 55.808 54.840 -0.124 0.000 0.759 46 L CB 0.015 41.975 42.059 -0.165 0.000 0.903 46 L HN -0.017 nan 8.230 nan 0.000 0.435 47 L N -0.704 120.408 121.223 -0.184 0.000 2.611 47 L HA 0.028 4.370 4.340 0.003 0.000 0.229 47 L C 2.066 178.794 176.870 -0.237 0.000 1.137 47 L CA -0.140 54.560 54.840 -0.232 0.000 0.901 47 L CB -0.200 41.690 42.059 -0.282 0.000 1.098 47 L HN 0.326 nan 8.230 nan 0.000 0.456 48 Q N 1.023 120.719 119.800 -0.174 0.000 2.112 48 Q HA -0.261 4.081 4.340 0.003 0.000 0.206 48 Q C 1.411 177.326 176.000 -0.142 0.000 0.987 48 Q CA 2.109 57.824 55.803 -0.146 0.000 0.858 48 Q CB 0.037 28.725 28.738 -0.083 0.000 0.905 48 Q HN 0.364 nan 8.270 nan 0.000 0.420 49 D N -0.460 119.865 120.400 -0.126 0.000 2.317 49 D HA 0.019 4.661 4.640 0.003 0.000 0.211 49 D C -0.095 176.124 176.300 -0.136 0.000 0.966 49 D CA 0.253 54.193 54.000 -0.100 0.000 0.876 49 D CB -0.019 40.738 40.800 -0.072 0.000 0.927 49 D HN 0.301 nan 8.370 nan 0.000 0.519 50 L N 1.869 122.973 121.223 -0.199 0.000 2.477 50 L HA 0.044 4.386 4.340 0.003 0.000 0.272 50 L C 0.512 177.287 176.870 -0.159 0.000 1.157 50 L CA 0.242 54.956 54.840 -0.212 0.000 0.889 50 L CB 0.301 42.134 42.059 -0.377 0.000 1.158 50 L HN -0.295 nan 8.230 nan 0.000 0.473 51 K N 5.043 125.375 120.400 -0.113 0.000 2.259 51 K HA 0.609 4.931 4.320 0.003 0.000 0.249 51 K C -0.612 175.887 176.600 -0.169 0.000 0.942 51 K CA -0.662 55.458 56.287 -0.278 0.000 0.816 51 K CB 2.594 34.529 32.500 -0.942 0.000 1.155 51 K HN 0.388 nan 8.250 nan 0.000 0.428 52 I N 3.007 123.495 120.570 -0.137 0.000 2.339 52 I HA 0.167 4.339 4.170 0.003 0.000 0.290 52 I C 0.067 176.001 176.117 -0.305 0.000 0.994 52 I CA -0.609 60.624 61.300 -0.112 0.000 1.191 52 I CB 0.834 38.903 38.000 0.116 0.000 1.343 52 I HN 0.247 nan 8.210 nan 0.000 0.458 53 H N 5.562 124.564 119.070 -0.113 0.000 2.517 53 H HA 0.640 5.197 4.556 0.002 0.000 0.317 53 H C -0.362 174.907 175.328 -0.097 0.000 1.080 53 H CA -0.459 55.549 56.048 -0.067 0.000 1.301 53 H CB 1.739 31.446 29.762 -0.090 0.000 1.425 53 H HN 0.670 nan 8.280 nan 0.000 0.471 54 A N 3.466 126.318 122.820 0.053 0.000 2.356 54 A HA 0.491 4.813 4.320 0.003 0.000 0.323 54 A C -0.307 177.293 177.584 0.028 0.000 1.119 54 A CA -0.794 51.248 52.037 0.008 0.000 0.790 54 A CB 1.632 20.632 19.000 0.001 0.000 1.273 54 A HN 0.745 nan 8.150 nan 0.000 0.452 55 E N 0.424 120.625 120.200 0.001 0.000 2.183 55 E HA 0.544 4.896 4.350 0.003 0.000 0.271 55 E C -1.720 174.879 176.600 -0.003 0.000 0.919 55 E CA -0.619 55.782 56.400 0.002 0.000 0.781 55 E CB 1.978 31.672 29.700 -0.010 0.000 1.140 55 E HN 0.372 nan 8.360 nan 0.000 0.402 56 L N 1.812 123.035 121.223 0.000 0.000 2.362 56 L HA 0.387 4.729 4.340 0.003 0.000 0.275 56 L C -0.497 176.371 176.870 -0.004 0.000 0.998 56 L CA -0.322 54.517 54.840 -0.003 0.000 0.820 56 L CB 2.019 44.076 42.059 -0.002 0.000 1.270 56 L HN 0.368 nan 8.230 nan 0.000 0.415 57 S N 2.695 118.392 115.700 -0.005 0.000 2.561 57 S HA 0.678 5.150 4.470 0.003 0.000 0.303 57 S C -0.800 173.797 174.600 -0.005 0.000 1.110 57 S CA -0.681 57.516 58.200 -0.005 0.000 1.034 57 S CB 0.867 64.064 63.200 -0.006 0.000 1.010 57 S HN 0.498 nan 8.310 nan 0.000 0.482 58 K N 3.673 124.070 120.400 -0.005 0.000 2.213 58 K HA 0.447 4.769 4.320 0.003 0.000 0.270 58 K C -0.915 175.683 176.600 -0.004 0.000 1.002 58 K CA -0.288 55.996 56.287 -0.005 0.000 0.868 58 K CB 0.647 33.144 32.500 -0.005 0.000 1.093 58 K HN 0.691 nan 8.250 nan 0.000 0.454 59 E N 3.910 124.108 120.200 -0.004 0.000 2.274 59 E HA 0.173 4.525 4.350 0.003 0.000 0.269 59 E C -1.184 175.414 176.600 -0.003 0.000 0.891 59 E CA -0.732 55.666 56.400 -0.003 0.000 0.784 59 E CB 0.856 30.554 29.700 -0.003 0.000 1.225 59 E HN 0.648 nan 8.360 nan 0.000 0.412 60 D N 2.596 122.994 120.400 -0.003 0.000 2.971 60 D HA -0.225 4.417 4.640 0.003 0.000 0.212 60 D C 1.029 177.327 176.300 -0.003 0.000 1.243 60 D CA 1.935 55.933 54.000 -0.003 0.000 0.781 60 D CB -0.956 39.843 40.800 -0.002 0.000 0.894 60 D HN 1.087 nan 8.370 nan 0.000 0.392 61 G N -0.075 108.723 108.800 -0.003 0.000 2.212 61 G HA2 -0.312 3.650 3.960 0.003 0.000 0.266 61 G HA3 -0.312 3.650 3.960 0.003 0.000 0.266 61 G C 0.341 175.238 174.900 -0.004 0.000 0.978 61 G CA 0.434 45.532 45.100 -0.004 0.000 0.632 61 G HN 0.522 nan 8.290 nan 0.000 0.537 62 I N 1.157 121.725 120.570 -0.003 0.000 2.433 62 I HA 0.558 4.729 4.170 0.003 0.000 0.292 62 I C 0.295 176.409 176.117 -0.004 0.000 1.001 62 I CA -1.572 59.726 61.300 -0.003 0.000 1.119 62 I CB 1.574 39.572 38.000 -0.003 0.000 1.289 62 I HN 0.031 nan 8.210 nan 0.000 0.438 63 I N 6.041 126.608 120.570 -0.004 0.000 2.406 63 I HA 0.396 4.568 4.170 0.003 0.000 0.290 63 I C -0.423 175.691 176.117 -0.005 0.000 0.999 63 I CA -0.780 60.517 61.300 -0.005 0.000 1.124 63 I CB 2.175 40.171 38.000 -0.006 0.000 1.289 63 I HN 0.188 nan 8.210 nan 0.000 0.441 64 I N 4.872 125.439 120.570 -0.005 0.000 2.331 64 I HA 0.412 4.584 4.170 0.003 0.000 0.292 64 I C 0.681 176.794 176.117 -0.007 0.000 0.998 64 I CA -0.161 61.136 61.300 -0.005 0.000 1.267 64 I CB 1.179 39.175 38.000 -0.005 0.000 1.386 64 I HN 0.611 nan 8.210 nan 0.000 0.476 65 G N 4.264 113.060 108.800 -0.007 0.000 2.415 65 G HA2 0.680 4.642 3.960 0.003 0.000 0.327 65 G HA3 0.680 4.642 3.960 0.003 0.000 0.327 65 G C -0.484 174.409 174.900 -0.012 0.000 1.182 65 G CA -0.311 44.784 45.100 -0.009 0.000 0.924 65 G HN 0.642 nan 8.290 nan 0.000 0.470 66 T N -1.010 113.533 114.554 -0.018 0.000 2.906 66 T HA 0.686 5.038 4.350 0.003 0.000 0.295 66 T C -0.562 174.108 174.700 -0.049 0.000 1.061 66 T CA -0.716 61.367 62.100 -0.029 0.000 1.000 66 T CB 1.902 70.751 68.868 -0.031 0.000 1.103 66 T HN 0.328 nan 8.240 nan 0.000 0.486 67 I N 2.627 123.155 120.570 -0.071 0.000 2.595 67 I HA 0.262 4.434 4.170 0.003 0.000 0.275 67 I C 0.182 176.198 176.117 -0.169 0.000 1.092 67 I CA -0.688 60.520 61.300 -0.153 0.000 1.145 67 I CB 1.244 39.142 38.000 -0.172 0.000 1.276 67 I HN 0.677 nan 8.210 nan 0.000 0.497 68 D N 3.861 124.174 120.400 -0.146 0.000 2.144 68 D HA -0.112 4.530 4.640 0.003 0.000 0.199 68 D C 2.154 178.398 176.300 -0.093 0.000 0.984 68 D CA 1.367 55.311 54.000 -0.094 0.000 0.834 68 D CB 0.199 40.959 40.800 -0.067 0.000 0.955 68 D HN 0.678 nan 8.370 nan 0.000 0.465 69 G N -0.237 108.449 108.800 -0.190 0.000 2.462 69 G HA2 -0.220 3.741 3.960 0.003 0.000 0.220 69 G HA3 -0.220 3.741 3.960 0.003 0.000 0.220 69 G C 0.917 175.842 174.900 0.040 0.000 1.121 69 G CA 0.267 45.288 45.100 -0.132 0.000 0.758 69 G HN 0.185 nan 8.290 nan 0.000 0.559 70 F N 0.004 119.814 119.950 -0.233 0.000 2.695 70 F HA 0.256 4.785 4.527 0.003 0.000 0.303 70 F C 1.013 176.625 175.800 -0.312 0.000 1.091 70 F CA -1.100 56.684 58.000 -0.360 0.000 1.300 70 F CB -0.278 38.475 39.000 -0.412 0.000 1.071 70 F HN 0.152 nan 8.300 nan 0.000 0.578 71 D N 1.188 121.588 120.400 -0.000 0.000 2.751 71 D HA -0.229 4.413 4.640 0.003 0.000 0.233 71 D C -0.502 175.778 176.300 -0.034 0.000 1.149 71 D CA 0.492 54.480 54.000 -0.020 0.000 0.682 71 D CB -1.141 39.655 40.800 -0.007 0.000 1.068 71 D HN 0.217 nan 8.370 nan 0.000 0.429 72 L N -0.280 120.928 121.223 -0.025 0.000 2.295 72 L HA 0.723 5.065 4.340 0.003 0.000 0.285 72 L C 0.205 177.069 176.870 -0.009 0.000 1.035 72 L CA -0.956 53.878 54.840 -0.010 0.000 0.806 72 L CB 1.991 44.060 42.059 0.018 0.000 1.214 72 L HN -0.012 nan 8.230 nan 0.000 0.426 73 V N 4.890 124.802 119.914 -0.002 0.000 2.817 73 V HA 0.713 4.835 4.120 0.003 0.000 0.303 73 V C -0.864 175.231 176.094 0.002 0.000 1.151 73 V CA -0.370 61.928 62.300 -0.004 0.000 0.929 73 V CB 2.403 34.222 31.823 -0.005 0.000 1.030 73 V HN 0.541 nan 8.190 nan 0.000 0.427 74 V N 2.998 122.912 119.914 0.000 0.000 3.160 74 V HA 0.963 5.084 4.120 0.003 0.000 0.310 74 V C -0.545 175.548 176.094 -0.000 0.000 1.181 74 V CA -0.382 61.919 62.300 0.002 0.000 1.047 74 V CB 1.892 33.717 31.823 0.003 0.000 1.068 74 V HN 1.090 nan 8.190 nan 0.000 0.441 75 S N -0.255 115.445 115.700 0.000 0.000 2.542 75 S HA 0.987 5.459 4.470 0.003 0.000 0.293 75 S C -0.211 174.388 174.600 -0.002 0.000 1.089 75 S CA 0.314 58.514 58.200 -0.001 0.000 0.961 75 S CB 1.421 64.621 63.200 -0.000 0.000 1.062 75 S HN 2.076 nan 8.310 nan 0.000 0.483 76 G N 1.624 110.422 108.800 -0.003 0.000 2.600 76 G HA2 0.457 4.419 3.960 0.003 0.000 0.293 76 G HA3 0.457 4.419 3.960 0.003 0.000 0.293 76 G C -0.916 173.981 174.900 -0.004 0.000 1.408 76 G CA -0.703 44.395 45.100 -0.004 0.000 0.782 76 G HN 0.614 nan 8.290 nan 0.000 0.482 77 E N -0.794 119.403 120.200 -0.005 0.000 2.476 77 E HA 0.244 4.596 4.350 0.003 0.000 0.199 77 E C 0.859 177.455 176.600 -0.006 0.000 1.021 77 E CA 0.465 56.862 56.400 -0.005 0.000 0.907 77 E CB 0.855 30.552 29.700 -0.004 0.000 0.974 77 E HN 0.492 nan 8.360 nan 0.000 0.489 78 S N -0.883 114.812 115.700 -0.007 0.000 2.627 78 S HA 0.266 4.738 4.470 0.003 0.000 0.283 78 S C 0.622 175.216 174.600 -0.011 0.000 1.127 78 S CA -0.903 57.292 58.200 -0.009 0.000 0.863 78 S CB 2.105 65.299 63.200 -0.010 0.000 1.121 78 S HN 0.025 nan 8.310 nan 0.000 0.479 79 E N 0.100 120.293 120.200 -0.012 0.000 2.097 79 E HA -0.226 4.125 4.350 0.003 0.000 0.196 79 E C 1.417 178.007 176.600 -0.018 0.000 1.000 79 E CA 1.565 57.956 56.400 -0.015 0.000 0.804 79 E CB -0.042 29.648 29.700 -0.017 0.000 0.740 79 E HN 0.576 nan 8.360 nan 0.000 0.454 80 Q N 0.011 119.800 119.800 -0.018 0.000 2.187 80 Q HA -0.129 4.213 4.340 0.003 0.000 0.199 80 Q C 1.818 177.806 176.000 -0.019 0.000 0.957 80 Q CA 0.989 56.779 55.803 -0.021 0.000 0.857 80 Q CB -0.062 28.663 28.738 -0.021 0.000 0.929 80 Q HN 0.443 nan 8.270 nan 0.000 0.453 81 E N 0.065 120.257 120.200 -0.015 0.000 2.051 81 E HA -0.134 4.218 4.350 0.003 0.000 0.192 81 E C 1.947 178.540 176.600 -0.012 0.000 0.991 81 E CA 1.175 57.568 56.400 -0.012 0.000 0.799 81 E CB 0.221 29.916 29.700 -0.009 0.000 0.748 81 E HN 0.069 nan 8.360 nan 0.000 0.449 82 V N 1.310 121.217 119.914 -0.011 0.000 2.332 82 V HA -0.290 3.832 4.120 0.003 0.000 0.248 82 V C 2.406 178.492 176.094 -0.013 0.000 1.055 82 V CA 1.861 64.155 62.300 -0.010 0.000 1.038 82 V CB -0.414 31.403 31.823 -0.009 0.000 0.651 82 V HN 0.354 nan 8.190 nan 0.000 0.450 83 I N -0.327 120.231 120.570 -0.019 0.000 2.315 83 I HA -0.279 3.893 4.170 0.003 0.000 0.248 83 I C 2.635 178.733 176.117 -0.031 0.000 1.117 83 I CA 1.659 62.943 61.300 -0.027 0.000 1.404 83 I CB -0.323 37.656 38.000 -0.035 0.000 1.071 83 I HN 0.360 nan 8.210 nan 0.000 0.419 84 Q N 1.656 121.440 119.800 -0.027 0.000 2.061 84 Q HA -0.244 4.098 4.340 0.003 0.000 0.204 84 Q C 2.028 178.018 176.000 -0.017 0.000 0.984 84 Q CA 1.932 57.720 55.803 -0.025 0.000 0.846 84 Q CB -0.083 28.644 28.738 -0.019 0.000 0.902 84 Q HN 0.333 nan 8.270 nan 0.000 0.421 85 K N -0.347 120.047 120.400 -0.010 0.000 2.097 85 K HA -0.038 4.284 4.320 0.003 0.000 0.205 85 K C 2.114 178.716 176.600 0.003 0.000 1.050 85 K CA 1.175 57.461 56.287 -0.002 0.000 0.938 85 K CB -0.115 32.386 32.500 0.000 0.000 0.718 85 K HN 0.227 nan 8.250 nan 0.000 0.442 86 L N 0.511 121.734 121.223 -0.000 0.000 2.046 86 L HA -0.205 4.137 4.340 0.003 0.000 0.208 86 L C 2.573 179.449 176.870 0.011 0.000 1.077 86 L CA 1.237 56.081 54.840 0.008 0.000 0.747 86 L CB -0.564 41.496 42.059 0.000 0.000 0.896 86 L HN 0.217 nan 8.230 nan 0.000 0.432 87 A N -0.172 122.639 122.820 -0.015 0.000 1.902 87 A HA -0.213 4.109 4.320 0.003 0.000 0.217 87 A C 2.147 179.728 177.584 -0.004 0.000 1.181 87 A CA 1.593 53.612 52.037 -0.030 0.000 0.623 87 A CB -0.419 18.541 19.000 -0.067 0.000 0.818 87 A HN 0.452 nan 8.150 nan 0.000 0.443 88 E N -0.196 120.004 120.200 0.001 0.000 2.077 88 E HA -0.201 4.151 4.350 0.003 0.000 0.193 88 E C 1.412 178.031 176.600 0.031 0.000 0.989 88 E CA 1.310 57.717 56.400 0.012 0.000 0.800 88 E CB -0.206 29.500 29.700 0.009 0.000 0.746 88 E HN 0.525 nan 8.360 nan 0.000 0.452 89 D N 0.529 120.953 120.400 0.039 0.000 2.183 89 D HA -0.069 4.573 4.640 0.003 0.000 0.203 89 D C 2.015 178.373 176.300 0.098 0.000 0.969 89 D CA 0.497 54.533 54.000 0.061 0.000 0.842 89 D CB -0.117 40.712 40.800 0.049 0.000 0.957 89 D HN 0.102 nan 8.370 nan 0.000 0.484 90 L N 0.144 121.425 121.223 0.097 0.000 2.012 90 L HA -0.185 4.157 4.340 0.003 0.000 0.210 90 L C 2.312 179.239 176.870 0.095 0.000 1.073 90 L CA 0.666 55.585 54.840 0.131 0.000 0.748 90 L CB -0.263 41.867 42.059 0.118 0.000 0.891 90 L HN 0.113 nan 8.230 nan 0.000 0.431 91 L N 0.133 121.388 121.223 0.054 0.000 2.017 91 L HA -0.243 4.099 4.340 0.003 0.000 0.208 91 L C 2.453 179.338 176.870 0.026 0.000 1.073 91 L CA 1.932 56.789 54.840 0.027 0.000 0.745 91 L CB -0.636 41.434 42.059 0.017 0.000 0.894 91 L HN 0.300 nan 8.230 nan 0.000 0.432 92 E N -1.566 118.663 120.200 0.049 0.000 2.049 92 E HA -0.347 4.005 4.350 0.003 0.000 0.198 92 E C 2.284 178.932 176.600 0.080 0.000 1.007 92 E CA 1.794 58.228 56.400 0.057 0.000 0.809 92 E CB -0.520 29.221 29.700 0.068 0.000 0.749 92 E HN 0.588 nan 8.360 nan 0.000 0.450 93 Y N 0.880 121.165 120.300 -0.026 0.000 2.128 93 Y HA -0.238 4.314 4.550 0.003 0.000 0.284 93 Y C 2.069 177.911 175.900 -0.097 0.000 1.154 93 Y CA 1.710 59.779 58.100 -0.051 0.000 1.149 93 Y CB -0.900 37.531 38.460 -0.050 0.000 0.976 93 Y HN 0.169 nan 8.280 nan 0.000 0.505 94 A N 0.103 122.796 122.820 -0.211 0.000 1.902 94 A HA -0.263 4.059 4.320 0.003 0.000 0.217 94 A C 2.143 179.615 177.584 -0.187 0.000 1.181 94 A CA 1.971 53.829 52.037 -0.297 0.000 0.623 94 A CB -0.802 18.094 19.000 -0.173 0.000 0.818 94 A HN 0.670 nan 8.150 nan 0.000 0.443 95 Q N -0.454 119.284 119.800 -0.103 0.000 2.050 95 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 95 Q C 1.580 177.522 176.000 -0.097 0.000 0.980 95 Q CA 1.593 57.358 55.803 -0.062 0.000 0.840 95 Q CB -0.245 28.478 28.738 -0.024 0.000 0.898 95 Q HN 0.591 nan 8.270 nan 0.000 0.424 96 D N -0.400 119.910 120.400 -0.150 0.000 2.144 96 D HA -0.120 4.522 4.640 0.003 0.000 0.199 96 D C 0.545 176.499 176.300 -0.577 0.000 0.984 96 D CA 0.724 54.588 54.000 -0.227 0.000 0.834 96 D CB -0.297 40.418 40.800 -0.142 0.000 0.955 96 D HN 0.122 nan 8.370 nan 0.000 0.465 100 D N 0.377 120.861 120.400 0.138 0.000 2.656 100 D HA 0.239 4.880 4.640 0.003 0.000 0.303 100 D C 0.354 176.794 176.300 0.233 0.000 1.199 100 D CA -0.543 53.581 54.000 0.207 0.000 0.797 100 D CB -0.314 40.642 40.800 0.259 0.000 1.170 100 D HN -0.070 nan 8.370 nan 0.000 0.509 101 F N 2.248 122.230 119.950 0.053 0.000 2.095 101 F HA -0.150 4.379 4.527 0.003 0.000 0.298 101 F C 2.203 178.013 175.800 0.016 0.000 1.104 101 F CA 1.753 59.762 58.000 0.015 0.000 1.232 101 F CB 0.269 39.255 39.000 -0.024 0.000 0.987 101 F HN 0.153 nan 8.300 nan 0.000 0.475 102 K N 0.332 120.814 120.400 0.136 0.000 2.044 102 K HA -0.238 4.084 4.320 0.003 0.000 0.210 102 K C 1.966 178.530 176.600 -0.059 0.000 1.049 102 K CA 1.966 58.283 56.287 0.050 0.000 0.927 102 K CB -0.775 31.775 32.500 0.083 0.000 0.713 102 K HN 0.369 nan 8.250 nan 0.000 0.443 103 L N -0.143 121.044 121.223 -0.060 0.000 2.005 103 L HA 0.012 4.354 4.340 0.003 0.000 0.207 103 L C 1.949 178.634 176.870 -0.309 0.000 1.072 103 L CA 1.733 56.474 54.840 -0.166 0.000 0.744 103 L CB -0.624 41.331 42.059 -0.174 0.000 0.895 103 L HN 0.223 nan 8.230 nan 0.000 0.433 104 F N -1.885 117.814 119.950 -0.417 0.000 2.163 104 F HA -0.192 4.336 4.527 0.003 0.000 0.297 104 F C 2.381 177.775 175.800 -0.677 0.000 1.094 104 F CA 1.801 59.407 58.000 -0.657 0.000 1.290 104 F CB -0.847 37.424 39.000 -1.215 0.000 1.017 104 F HN 0.108 nan 8.300 nan 0.000 0.483 105 Y N 1.062 120.926 120.300 -0.726 0.000 2.333 105 Y HA -0.177 4.375 4.550 0.003 0.000 0.290 105 Y C 1.794 177.532 175.900 -0.270 0.000 1.144 105 Y CA 1.521 59.302 58.100 -0.533 0.000 1.228 105 Y CB -0.491 37.387 38.460 -0.971 0.000 0.985 105 Y HN 0.023 nan 8.280 nan 0.000 0.542 106 N N 0.106 118.693 118.700 -0.188 0.000 2.280 106 N HA 0.177 4.919 4.740 0.003 0.000 0.192 106 N C 0.213 175.622 175.510 -0.169 0.000 1.109 106 N CA 0.566 53.519 53.050 -0.162 0.000 0.855 106 N CB 0.162 38.601 38.487 -0.079 0.000 0.974 106 N HN 0.171 nan 8.380 nan 0.000 0.482 107 A N 2.207 124.904 122.820 -0.205 0.000 2.386 107 A HA 0.368 4.690 4.320 0.003 0.000 0.248 107 A C -2.170 175.328 177.584 -0.143 0.000 1.082 107 A CA -0.934 50.990 52.037 -0.187 0.000 0.789 107 A CB -0.205 18.646 19.000 -0.248 0.000 1.025 107 A HN -0.075 nan 8.150 nan 0.000 0.490 108 P HA 0.064 nan 4.420 nan 0.000 0.262 108 P C -0.285 176.975 177.300 -0.068 0.000 1.199 108 P CA 0.450 63.505 63.100 -0.074 0.000 0.763 108 P CB 0.127 31.798 31.700 -0.049 0.000 0.790 109 N N 1.909 120.568 118.700 -0.068 0.000 2.753 109 N HA -0.201 4.541 4.740 0.003 0.000 0.251 109 N C 0.598 176.014 175.510 -0.157 0.000 1.097 109 N CA 0.843 53.866 53.050 -0.046 0.000 0.786 109 N CB -1.190 37.314 38.487 0.029 0.000 1.137 109 N HN 0.594 nan 8.380 nan 0.000 0.566 110 R N 0.504 120.846 120.500 -0.263 0.000 2.308 110 R HA 0.143 4.484 4.340 0.003 0.000 0.202 110 R C 1.921 178.119 176.300 -0.171 0.000 0.898 110 R CA 0.044 55.857 56.100 -0.478 0.000 1.046 110 R CB 0.298 30.463 30.300 -0.225 0.000 1.026 110 R HN 0.246 nan 8.270 nan 0.000 0.512 111 K N 1.474 121.746 120.400 -0.213 0.000 2.063 111 K HA -0.135 4.187 4.320 0.003 0.000 0.208 111 K C 1.648 178.262 176.600 0.023 0.000 1.048 111 K CA 2.025 58.102 56.287 -0.351 0.000 0.928 111 K CB -0.014 32.172 32.500 -0.523 0.000 0.713 111 K HN 0.142 nan 8.250 nan 0.000 0.442 112 T N -2.325 112.297 114.554 0.113 0.000 3.072 112 T HA -0.067 4.285 4.350 0.003 0.000 0.266 112 T C 1.297 176.325 174.700 0.546 0.000 1.127 112 T CA 0.930 63.203 62.100 0.290 0.000 1.107 112 T CB -0.535 68.492 68.868 0.266 0.000 0.910 112 T HN 0.451 nan 8.240 nan 0.000 0.513 113 H N -1.115 118.194 119.070 0.399 0.000 2.495 113 H HA 0.023 4.581 4.556 0.003 0.000 0.287 113 H C 1.932 177.382 175.328 0.204 0.000 1.033 113 H CA 0.941 57.233 56.048 0.406 0.000 1.307 113 H CB -0.131 29.796 29.762 0.275 0.000 1.401 113 H HN 0.378 nan 8.280 nan 0.000 0.555 114 Y N 2.455 122.880 120.300 0.207 0.000 2.128 114 Y HA -0.137 4.415 4.550 0.004 0.000 0.284 114 Y C -0.854 175.050 175.900 0.006 0.000 1.154 114 Y CA 0.933 59.052 58.100 0.031 0.000 1.149 114 Y CB -1.037 37.651 38.460 0.381 0.000 0.976 114 Y HN 0.111 nan 8.280 nan 0.000 0.505 115 P HA -0.176 nan 4.420 nan 0.000 0.218 115 P C 1.013 178.050 177.300 -0.439 0.000 1.148 115 P CA 1.991 64.840 63.100 -0.418 0.000 0.822 115 P CB -0.309 31.191 31.700 -0.334 0.000 0.784 116 Y N -0.342 119.869 120.300 -0.148 0.000 2.220 116 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 116 Y C 2.260 178.044 175.900 -0.193 0.000 1.129 116 Y CA 0.820 58.870 58.100 -0.084 0.000 1.161 116 Y CB -1.469 37.081 38.460 0.150 0.000 0.997 116 Y HN -0.069 nan 8.280 nan 0.000 0.522 117 I N -1.967 118.483 120.570 -0.200 0.000 2.439 117 I HA -0.122 4.050 4.170 0.003 0.000 0.251 117 I C 2.074 178.008 176.117 -0.306 0.000 1.139 117 I CA 1.179 62.283 61.300 -0.328 0.000 1.438 117 I CB -0.745 36.883 38.000 -0.621 0.000 1.085 117 I HN 0.121 nan 8.210 nan 0.000 0.427 118 L N 1.236 122.173 121.223 -0.476 0.000 2.046 118 L HA -0.164 4.177 4.340 0.003 0.000 0.208 118 L C 2.515 179.235 176.870 -0.251 0.000 1.077 118 L CA 1.997 56.579 54.840 -0.430 0.000 0.747 118 L CB -0.928 40.716 42.059 -0.692 0.000 0.896 118 L HN 0.407 nan 8.230 nan 0.000 0.432 119 K N -1.085 119.169 120.400 -0.243 0.000 2.057 119 K HA -0.124 4.198 4.320 0.003 0.000 0.206 119 K C 1.912 178.486 176.600 -0.044 0.000 1.050 119 K CA 1.695 57.864 56.287 -0.196 0.000 0.935 119 K CB -0.118 32.201 32.500 -0.303 0.000 0.715 119 K HN 0.282 nan 8.250 nan 0.000 0.439 120 V N 1.867 121.808 119.914 0.045 0.000 2.332 120 V HA -0.264 3.858 4.120 0.003 0.000 0.248 120 V C 2.306 178.428 176.094 0.046 0.000 1.055 120 V CA 1.634 64.014 62.300 0.134 0.000 1.038 120 V CB -0.333 31.549 31.823 0.098 0.000 0.651 120 V HN 0.346 nan 8.190 nan 0.000 0.450 121 L N -0.854 120.355 121.223 -0.023 0.000 2.141 121 L HA -0.126 4.216 4.340 0.003 0.000 0.209 121 L C 2.232 179.091 176.870 -0.017 0.000 1.094 121 L CA 1.257 56.081 54.840 -0.028 0.000 0.763 121 L CB -0.361 41.668 42.059 -0.050 0.000 0.908 121 L HN 0.320 nan 8.230 nan 0.000 0.437 122 L N -1.212 119.994 121.223 -0.029 0.000 2.395 122 L HA -0.018 4.324 4.340 0.003 0.000 0.218 122 L C 1.247 178.121 176.870 0.007 0.000 1.130 122 L CA -0.168 54.657 54.840 -0.026 0.000 0.826 122 L CB -0.383 41.639 42.059 -0.061 0.000 0.941 122 L HN 0.096 nan 8.230 nan 0.000 0.451 123 S N -0.231 115.498 115.700 0.048 0.000 2.563 123 S HA -0.013 4.459 4.470 0.003 0.000 0.284 123 S C 1.385 176.010 174.600 0.042 0.000 1.331 123 S CA -0.261 57.987 58.200 0.081 0.000 1.047 123 S CB 1.421 64.708 63.200 0.145 0.000 0.859 123 S HN 0.184 nan 8.310 nan 0.000 0.514 124 S N 2.088 117.811 115.700 0.038 0.000 2.414 124 S HA 0.026 4.498 4.470 0.003 0.000 0.227 124 S C 0.542 175.151 174.600 0.016 0.000 1.022 124 S CA 0.619 58.832 58.200 0.021 0.000 0.958 124 S CB -0.332 62.880 63.200 0.019 0.000 0.797 124 S HN 0.897 nan 8.310 nan 0.000 0.493 125 N N -1.155 117.555 118.700 0.017 0.000 3.020 125 N HA 0.330 5.072 4.740 0.003 0.000 0.248 125 N C 0.085 175.594 175.510 -0.003 0.000 1.480 125 N CA -0.800 52.254 53.050 0.006 0.000 0.874 125 N CB -0.106 38.383 38.487 0.003 0.000 1.433 125 N HN -0.225 nan 8.380 nan 0.000 0.530 126 I N -0.067 120.495 120.570 -0.012 0.000 2.286 126 I HA -0.171 4.001 4.170 0.003 0.000 0.248 126 I C 1.363 177.451 176.117 -0.048 0.000 1.115 126 I CA 1.373 62.655 61.300 -0.030 0.000 1.392 126 I CB -0.881 37.104 38.000 -0.024 0.000 1.065 126 I HN 0.693 nan 8.210 nan 0.000 0.418 127 D N 0.896 121.277 120.400 -0.031 0.000 2.116 127 D HA -0.267 4.375 4.640 0.003 0.000 0.193 127 D C 2.084 178.360 176.300 -0.041 0.000 0.998 127 D CA 1.550 55.530 54.000 -0.033 0.000 0.836 127 D CB 0.106 40.897 40.800 -0.016 0.000 0.951 127 D HN 0.429 nan 8.370 nan 0.000 0.449 128 E N -0.187 120.002 120.200 -0.018 0.000 2.051 128 E HA -0.143 4.209 4.350 0.003 0.000 0.192 128 E C 2.266 178.814 176.600 -0.087 0.000 0.991 128 E CA 1.019 57.428 56.400 0.015 0.000 0.799 128 E CB 0.131 29.877 29.700 0.077 0.000 0.748 128 E HN 0.058 nan 8.360 nan 0.000 0.449 129 V N 1.412 121.220 119.914 -0.176 0.000 2.287 129 V HA -0.310 3.812 4.120 0.003 0.000 0.248 129 V C 2.238 177.931 176.094 -0.668 0.000 1.053 129 V CA 2.266 64.251 62.300 -0.524 0.000 1.027 129 V CB -0.552 31.134 31.823 -0.227 0.000 0.646 129 V HN 0.260 nan 8.190 nan 0.000 0.447 130 K N 0.467 120.681 120.400 -0.309 0.000 2.113 130 K HA -0.173 4.149 4.320 0.003 0.000 0.208 130 K C 2.126 178.615 176.600 -0.185 0.000 1.047 130 K CA 1.556 57.719 56.287 -0.206 0.000 0.928 130 K CB -0.666 31.767 32.500 -0.111 0.000 0.716 130 K HN 0.591 nan 8.250 nan 0.000 0.446 131 G N 0.535 109.239 108.800 -0.160 0.000 2.559 131 G HA2 -0.196 3.766 3.960 0.003 0.000 0.216 131 G HA3 -0.196 3.766 3.960 0.003 0.000 0.216 131 G C 0.870 175.839 174.900 0.116 0.000 1.126 131 G CA 0.562 45.649 45.100 -0.021 0.000 0.778 131 G HN 0.520 nan 8.290 nan 0.000 0.543 132 Y N -1.145 119.220 120.300 0.109 0.000 2.696 132 Y HA 0.605 5.156 4.550 0.002 0.000 0.260 132 Y C 0.147 176.155 175.900 0.181 0.000 1.165 132 Y CA -1.893 56.321 58.100 0.190 0.000 1.189 132 Y CB -0.367 38.151 38.460 0.095 0.000 1.180 132 Y HN -0.096 nan 8.280 nan 0.000 0.538 133 I N 2.172 122.789 120.570 0.077 0.000 2.325 133 I HA 0.145 4.317 4.170 0.003 0.000 0.291 133 I C -1.055 175.190 176.117 0.213 0.000 1.019 133 I CA -0.664 60.687 61.300 0.086 0.000 1.302 133 I CB 0.431 38.412 38.000 -0.031 0.000 1.401 133 I HN 0.085 nan 8.210 nan 0.000 0.485 134 Y N 5.057 125.282 120.300 -0.125 0.000 2.342 134 Y HA 0.538 5.089 4.550 0.002 0.000 0.338 134 Y C 0.418 176.309 175.900 -0.015 0.000 0.965 134 Y CA -1.244 56.809 58.100 -0.078 0.000 1.159 134 Y CB 1.671 40.051 38.460 -0.134 0.000 1.157 134 Y HN 0.560 nan 8.280 nan 0.000 0.486 135 A N 3.999 126.872 122.820 0.089 0.000 2.249 135 A HA 0.465 4.786 4.320 0.003 0.000 0.314 135 A C 0.125 177.745 177.584 0.060 0.000 1.290 135 A CA -0.620 51.451 52.037 0.057 0.000 0.893 135 A CB 0.398 19.405 19.000 0.012 0.000 1.165 135 A HN 0.783 nan 8.150 nan 0.000 0.530 138 V N 0.000 119.914 119.914 0.000 0.000 2.409 138 V HA 0.000 4.122 4.120 0.003 0.000 0.244 138 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 138 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556