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 3c5y_1_H DATA FIRST_RESID -3 DATA SEQUENCE YFQGXKIALI IENSQAAKNA VVHEALTTVA EPLGHKVFNY GXYTAEDKAS DATA SEQUENCE LTYVXNGLLA GILLNSGAAD FVVTGXGTGX GSXLAANAXP GVFCGLVIDP DATA SEQUENCE TDAFLFGQIN DGNAISXPYS KGFGWAAELN LQDVYRKLFD GERGLGYPRE DATA SEQUENCE RAEIXRKNRG ILRELKDASC RDXLTVLKTV DQDLLRAAIA GEKFAELFYP DATA SEQUENCE NCKDDAIANY LRSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.881 175.900 -0.031 0.000 1.272 -3 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 -3 Y CB 0.000 38.537 38.460 0.129 0.000 1.050 -2 F N 3.322 123.408 119.950 0.226 0.000 2.604 -2 F HA 0.090 4.617 4.527 0.000 0.000 0.390 -2 F C 0.786 176.608 175.800 0.037 0.000 1.053 -2 F CA 0.391 58.432 58.000 0.069 0.000 1.256 -2 F CB 0.396 39.411 39.000 0.025 0.000 0.996 -2 F HN 0.360 nan 8.300 nan 0.000 0.564 -1 Q N 3.570 123.366 119.800 -0.007 0.000 2.282 -1 Q HA 0.222 4.562 4.340 0.000 0.000 0.206 -1 Q C 0.941 176.924 176.000 -0.030 0.000 0.878 -1 Q CA 0.346 56.098 55.803 -0.085 0.000 0.944 -1 Q CB 0.978 29.687 28.738 -0.049 0.000 1.100 -1 Q HN 0.969 nan 8.270 nan 0.000 0.509 3 I N 2.430 123.124 120.570 0.207 0.000 2.330 3 I HA 0.437 4.607 4.170 0.000 0.000 0.289 3 I C 0.035 176.310 176.117 0.263 0.000 1.001 3 I CA -0.671 60.715 61.300 0.143 0.000 1.193 3 I CB 1.733 39.627 38.000 -0.176 0.000 1.345 3 I HN 0.602 nan 8.210 nan 0.000 0.461 4 A N 6.912 129.879 122.820 0.244 0.000 2.292 4 A HA 0.712 5.032 4.320 0.000 0.000 0.319 4 A C -0.910 176.815 177.584 0.235 0.000 1.206 4 A CA -0.474 51.739 52.037 0.293 0.000 0.835 4 A CB 1.066 20.156 19.000 0.150 0.000 1.164 4 A HN 0.616 nan 8.150 nan 0.000 0.505 5 L N 3.733 125.110 121.223 0.257 0.000 2.282 5 L HA 0.726 5.066 4.340 0.000 0.000 0.288 5 L C -0.889 176.065 176.870 0.140 0.000 1.033 5 L CA -0.155 54.787 54.840 0.169 0.000 0.807 5 L CB 0.602 42.731 42.059 0.117 0.000 1.209 5 L HN 0.562 nan 8.230 nan 0.000 0.423 6 I N 6.287 126.914 120.570 0.095 0.000 2.499 6 I HA 0.478 4.648 4.170 0.000 0.000 0.288 6 I C -0.973 175.168 176.117 0.040 0.000 1.048 6 I CA -0.546 60.784 61.300 0.050 0.000 1.062 6 I CB 1.916 39.933 38.000 0.027 0.000 1.238 6 I HN 0.356 nan 8.210 nan 0.000 0.426 7 I N 5.035 125.595 120.570 -0.016 0.000 2.533 7 I HA 0.314 4.484 4.170 0.000 0.000 0.290 7 I C -0.172 175.933 176.117 -0.020 0.000 1.056 7 I CA -0.595 60.697 61.300 -0.014 0.000 1.057 7 I CB 1.991 39.936 38.000 -0.093 0.000 1.240 7 I HN 0.616 nan 8.210 nan 0.000 0.423 8 E N 4.478 124.694 120.200 0.027 0.000 2.330 8 E HA 0.234 4.584 4.350 0.000 0.000 0.256 8 E C 0.666 177.275 176.600 0.015 0.000 1.146 8 E CA -0.519 55.895 56.400 0.024 0.000 0.945 8 E CB 0.334 30.075 29.700 0.069 0.000 1.182 8 E HN 0.580 nan 8.360 nan 0.000 0.480 9 N N 0.096 118.804 118.700 0.014 0.000 2.223 9 N HA -0.271 4.469 4.740 0.000 0.000 0.185 9 N C 1.302 176.823 175.510 0.017 0.000 1.016 9 N CA 1.773 54.828 53.050 0.008 0.000 0.863 9 N CB -0.363 38.127 38.487 0.004 0.000 0.983 9 N HN 0.458 nan 8.380 nan 0.000 0.429 10 S N -1.526 114.194 115.700 0.034 0.000 2.447 10 S HA -0.050 4.420 4.470 0.000 0.000 0.233 10 S C 1.362 175.974 174.600 0.021 0.000 1.006 10 S CA 0.520 58.738 58.200 0.031 0.000 0.957 10 S CB -0.077 63.148 63.200 0.042 0.000 0.773 10 S HN 0.305 nan 8.310 nan 0.000 0.507 11 Q N -0.082 119.729 119.800 0.019 0.000 2.159 11 Q HA 0.502 4.842 4.340 0.000 0.000 0.217 11 Q C 1.720 177.694 176.000 -0.043 0.000 0.818 11 Q CA 0.542 56.342 55.803 -0.005 0.000 1.008 11 Q CB 0.269 29.032 28.738 0.041 0.000 1.148 11 Q HN 0.603 nan 8.270 nan 0.000 0.491 12 A N 1.191 123.995 122.820 -0.026 0.000 1.948 12 A HA -0.134 4.186 4.320 0.000 0.000 0.220 12 A C 2.177 179.745 177.584 -0.027 0.000 1.177 12 A CA 1.845 53.861 52.037 -0.036 0.000 0.636 12 A CB -0.371 18.618 19.000 -0.018 0.000 0.815 12 A HN 0.340 nan 8.150 nan 0.000 0.449 13 A N -0.591 122.222 122.820 -0.012 0.000 2.125 13 A HA -0.108 4.212 4.320 0.000 0.000 0.219 13 A C 1.928 179.510 177.584 -0.002 0.000 1.156 13 A CA 1.595 53.636 52.037 0.006 0.000 0.671 13 A CB -0.307 18.704 19.000 0.018 0.000 0.794 13 A HN 0.572 nan 8.150 nan 0.000 0.459 14 K N -0.326 120.044 120.400 -0.049 0.000 2.374 14 K HA 0.031 4.351 4.320 0.000 0.000 0.196 14 K C 1.519 178.055 176.600 -0.106 0.000 1.023 14 K CA 0.159 56.396 56.287 -0.084 0.000 1.103 14 K CB -0.040 32.334 32.500 -0.210 0.000 0.848 14 K HN 0.508 nan 8.250 nan 0.000 0.528 15 N N 2.255 120.904 118.700 -0.086 0.000 2.069 15 N HA -0.215 4.525 4.740 0.000 0.000 0.191 15 N C 1.689 177.215 175.510 0.027 0.000 1.031 15 N CA 1.717 54.723 53.050 -0.074 0.000 0.852 15 N CB 0.044 38.485 38.487 -0.077 0.000 1.018 15 N HN 0.168 nan 8.380 nan 0.000 0.423 16 A N 0.965 123.826 122.820 0.068 0.000 1.883 16 A HA -0.097 4.223 4.320 0.000 0.000 0.217 16 A C 2.631 180.288 177.584 0.121 0.000 1.186 16 A CA 1.767 53.878 52.037 0.124 0.000 0.624 16 A CB -0.949 18.110 19.000 0.098 0.000 0.822 16 A HN 0.217 nan 8.150 nan 0.000 0.444 17 V N -0.484 119.483 119.914 0.088 0.000 2.343 17 V HA -0.215 3.905 4.120 0.000 0.000 0.247 17 V C 2.568 178.741 176.094 0.131 0.000 1.051 17 V CA 1.956 64.321 62.300 0.108 0.000 1.036 17 V CB -0.585 31.323 31.823 0.141 0.000 0.654 17 V HN 0.387 nan 8.190 nan 0.000 0.451 18 V N -0.461 119.506 119.914 0.089 0.000 2.358 18 V HA -0.273 3.847 4.120 0.000 0.000 0.246 18 V C 2.341 178.552 176.094 0.195 0.000 1.047 18 V CA 2.304 64.675 62.300 0.119 0.000 1.035 18 V CB -0.904 30.854 31.823 -0.108 0.000 0.658 18 V HN 0.694 nan 8.190 nan 0.000 0.452 19 H N 0.155 119.249 119.070 0.042 0.000 2.319 19 H HA -0.239 4.317 4.556 0.000 0.000 0.299 19 H C 2.469 177.823 175.328 0.043 0.000 1.092 19 H CA 2.071 58.140 56.048 0.035 0.000 1.302 19 H CB 0.257 30.039 29.762 0.034 0.000 1.373 19 H HN 0.565 nan 8.280 nan 0.000 0.497 20 E N 0.235 120.420 120.200 -0.025 0.000 2.085 20 E HA -0.168 4.182 4.350 0.000 0.000 0.194 20 E C 2.321 178.917 176.600 -0.005 0.000 0.994 20 E CA 1.020 57.368 56.400 -0.086 0.000 0.801 20 E CB -0.136 29.561 29.700 -0.006 0.000 0.743 20 E HN 0.549 nan 8.360 nan 0.000 0.453 21 A N 0.667 123.556 122.820 0.114 0.000 1.933 21 A HA -0.141 4.179 4.320 0.000 0.000 0.218 21 A C 2.072 179.826 177.584 0.283 0.000 1.175 21 A CA 1.116 53.287 52.037 0.223 0.000 0.628 21 A CB -0.477 18.716 19.000 0.321 0.000 0.814 21 A HN 0.374 nan 8.150 nan 0.000 0.444 22 L N 0.314 121.632 121.223 0.158 0.000 2.095 22 L HA -0.072 4.268 4.340 0.000 0.000 0.204 22 L C 2.785 179.588 176.870 -0.112 0.000 1.080 22 L CA 2.826 57.587 54.840 -0.131 0.000 0.759 22 L CB -1.019 40.886 42.059 -0.257 0.000 0.914 22 L HN 0.566 nan 8.230 nan 0.000 0.439 23 T N -5.064 109.405 114.554 -0.141 0.000 2.777 23 T HA -0.164 4.186 4.350 0.000 0.000 0.266 23 T C 1.806 176.454 174.700 -0.085 0.000 1.040 23 T CA 1.697 63.698 62.100 -0.165 0.000 1.141 23 T CB -1.109 67.589 68.868 -0.283 0.000 0.868 23 T HN 0.296 nan 8.240 nan 0.000 0.444 24 T N 1.563 116.090 114.554 -0.046 0.000 2.759 24 T HA -0.049 4.301 4.350 0.000 0.000 0.269 24 T C 2.026 176.752 174.700 0.042 0.000 1.042 24 T CA 1.401 63.500 62.100 -0.001 0.000 1.140 24 T CB -0.458 68.424 68.868 0.024 0.000 0.864 24 T HN 0.292 nan 8.240 nan 0.000 0.455 25 V N 0.828 120.796 119.914 0.090 0.000 2.374 25 V HA 0.124 4.244 4.120 0.000 0.000 0.241 25 V C 2.768 178.941 176.094 0.131 0.000 1.034 25 V CA 1.264 63.651 62.300 0.146 0.000 1.037 25 V CB -0.929 31.060 31.823 0.276 0.000 0.682 25 V HN 0.458 nan 8.190 nan 0.000 0.463 26 A N -0.324 122.536 122.820 0.068 0.000 1.929 26 A HA -0.176 4.144 4.320 0.000 0.000 0.216 26 A C 2.111 179.739 177.584 0.073 0.000 1.176 26 A CA 1.602 53.662 52.037 0.038 0.000 0.628 26 A CB -0.403 18.425 19.000 -0.286 0.000 0.816 26 A HN 0.595 nan 8.150 nan 0.000 0.444 27 E N -0.417 119.776 120.200 -0.012 0.000 2.051 27 E HA -0.143 4.207 4.350 0.000 0.000 0.192 27 E C -0.722 175.876 176.600 -0.005 0.000 0.991 27 E CA 1.442 57.818 56.400 -0.040 0.000 0.799 27 E CB -0.809 28.839 29.700 -0.087 0.000 0.748 27 E HN 0.476 nan 8.360 nan 0.000 0.449 28 P HA -0.075 nan 4.420 nan 0.000 0.230 28 P C 0.809 178.133 177.300 0.039 0.000 1.158 28 P CA 0.931 64.046 63.100 0.025 0.000 0.769 28 P CB 0.099 31.818 31.700 0.032 0.000 0.807 29 L N -2.213 119.052 121.223 0.070 0.000 2.592 29 L HA 0.304 4.644 4.340 0.000 0.000 0.227 29 L C 1.376 178.186 176.870 -0.101 0.000 1.127 29 L CA 0.621 55.508 54.840 0.079 0.000 0.884 29 L CB -0.503 41.702 42.059 0.243 0.000 1.065 29 L HN 0.122 nan 8.230 nan 0.000 0.457 30 G N -1.153 107.577 108.800 -0.117 0.000 2.163 30 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 30 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 30 G C 0.166 174.936 174.900 -0.217 0.000 0.991 30 G CA -0.515 44.479 45.100 -0.176 0.000 0.653 30 G HN 0.368 nan 8.290 nan 0.000 0.518 31 H N -0.193 118.895 119.070 0.031 0.000 2.559 31 H HA 0.667 5.223 4.556 0.000 0.000 0.343 31 H C -0.143 174.994 175.328 -0.319 0.000 1.209 31 H CA -0.229 55.783 56.048 -0.060 0.000 1.287 31 H CB 1.741 31.389 29.762 -0.191 0.000 1.650 31 H HN 0.229 nan 8.280 nan 0.000 0.567 32 K N 1.174 121.330 120.400 -0.406 0.000 2.345 32 K HA 0.422 4.742 4.320 0.000 0.000 0.255 32 K C -1.465 174.952 176.600 -0.306 0.000 0.934 32 K CA -0.596 55.316 56.287 -0.625 0.000 0.801 32 K CB 1.410 33.155 32.500 -1.258 0.000 1.137 32 K HN 0.253 nan 8.250 nan 0.000 0.424 33 V N 4.935 124.643 119.914 -0.344 0.000 2.435 33 V HA 0.490 4.610 4.120 0.000 0.000 0.290 33 V C -0.992 174.964 176.094 -0.230 0.000 1.030 33 V CA -0.697 61.521 62.300 -0.137 0.000 0.881 33 V CB 0.900 32.673 31.823 -0.084 0.000 0.983 33 V HN 0.585 nan 8.190 nan 0.000 0.445 34 F N 2.863 122.819 119.950 0.009 0.000 2.460 34 F HA 0.444 4.971 4.527 -0.000 0.000 0.341 34 F C 0.328 176.132 175.800 0.007 0.000 1.130 34 F CA -0.890 57.101 58.000 -0.014 0.000 0.962 34 F CB 1.350 40.374 39.000 0.040 0.000 1.171 34 F HN 0.395 nan 8.300 nan 0.000 0.436 35 N N 2.863 121.578 118.700 0.025 0.000 2.469 35 N HA 0.081 4.821 4.740 0.000 0.000 0.239 35 N C -0.046 175.472 175.510 0.013 0.000 1.053 35 N CA -0.048 52.971 53.050 -0.052 0.000 0.937 35 N CB 0.184 38.438 38.487 -0.388 0.000 1.163 35 N HN 0.504 nan 8.380 nan 0.000 0.509 36 Y N 2.257 122.574 120.300 0.028 0.000 2.490 36 Y HA 0.228 4.778 4.550 -0.000 0.000 0.281 36 Y C 1.734 177.491 175.900 -0.239 0.000 1.174 36 Y CA 0.740 58.856 58.100 0.028 0.000 1.295 36 Y CB -0.181 38.320 38.460 0.069 0.000 1.062 36 Y HN 0.721 nan 8.280 nan 0.000 0.522 40 T N -1.936 112.695 114.554 0.127 0.000 2.864 40 T HA 0.736 5.086 4.350 0.000 0.000 0.299 40 T C 0.711 175.437 174.700 0.043 0.000 1.166 40 T CA -0.213 61.932 62.100 0.075 0.000 1.007 40 T CB 1.950 70.866 68.868 0.080 0.000 1.219 40 T HN 0.267 nan 8.240 nan 0.000 0.506 41 A N 0.180 123.018 122.820 0.031 0.000 2.172 41 A HA 0.136 4.456 4.320 0.000 0.000 0.216 41 A C 1.482 179.081 177.584 0.024 0.000 1.154 41 A CA 1.141 53.190 52.037 0.021 0.000 0.701 41 A CB -0.776 18.236 19.000 0.019 0.000 0.789 41 A HN 0.849 nan 8.150 nan 0.000 0.465 42 E N 0.651 120.871 120.200 0.033 0.000 2.481 42 E HA 0.104 4.455 4.350 0.000 0.000 0.198 42 E C -0.679 175.944 176.600 0.039 0.000 1.027 42 E CA -0.256 56.163 56.400 0.032 0.000 0.900 42 E CB 0.062 29.779 29.700 0.029 0.000 0.993 42 E HN 0.420 nan 8.360 nan 0.000 0.482 43 D N 0.678 121.110 120.400 0.053 0.000 2.506 43 D HA -0.074 4.566 4.640 0.000 0.000 0.234 43 D C 1.103 177.429 176.300 0.043 0.000 1.143 43 D CA 0.176 54.217 54.000 0.068 0.000 0.871 43 D CB 0.981 41.833 40.800 0.085 0.000 1.190 43 D HN -0.215 nan 8.370 nan 0.000 0.459 44 K N 1.054 121.480 120.400 0.044 0.000 2.103 44 K HA 0.069 4.389 4.320 0.000 0.000 0.204 44 K C 1.014 177.626 176.600 0.020 0.000 1.052 44 K CA 0.934 57.237 56.287 0.027 0.000 0.945 44 K CB -0.071 32.444 32.500 0.025 0.000 0.722 44 K HN 0.578 nan 8.250 nan 0.000 0.443 45 A N 1.782 124.620 122.820 0.030 0.000 2.671 45 A HA 0.397 4.717 4.320 0.000 0.000 0.306 45 A C 0.265 177.851 177.584 0.003 0.000 1.473 45 A CA -0.099 51.947 52.037 0.015 0.000 1.155 45 A CB -0.181 18.836 19.000 0.028 0.000 1.123 45 A HN 0.230 nan 8.150 nan 0.000 0.545 46 S N 2.386 118.081 115.700 -0.010 0.000 2.584 46 S HA 0.675 5.145 4.470 0.000 0.000 0.273 46 S C -0.269 174.311 174.600 -0.034 0.000 1.311 46 S CA -0.375 57.815 58.200 -0.018 0.000 1.034 46 S CB 0.163 63.353 63.200 -0.016 0.000 0.939 46 S HN 0.561 nan 8.310 nan 0.000 0.513 47 L N 3.290 124.491 121.223 -0.036 0.000 2.362 47 L HA 0.564 4.904 4.340 0.000 0.000 0.271 47 L C 0.322 177.168 176.870 -0.040 0.000 1.002 47 L CA -0.847 53.966 54.840 -0.046 0.000 0.818 47 L CB 2.439 44.472 42.059 -0.044 0.000 1.298 47 L HN 0.788 nan 8.230 nan 0.000 0.420 48 T N -2.821 111.691 114.554 -0.069 0.000 2.950 48 T HA 0.273 4.623 4.350 0.000 0.000 0.288 48 T C 0.935 175.599 174.700 -0.061 0.000 1.035 48 T CA -0.535 61.511 62.100 -0.091 0.000 1.028 48 T CB 1.027 69.770 68.868 -0.209 0.000 1.109 48 T HN 0.563 nan 8.240 nan 0.000 0.514 49 Y N 1.036 121.320 120.300 -0.027 0.000 2.384 49 Y HA 0.197 4.747 4.550 0.000 0.000 0.289 49 Y C 0.641 176.519 175.900 -0.037 0.000 1.152 49 Y CA -0.054 58.029 58.100 -0.028 0.000 1.258 49 Y CB -1.356 37.089 38.460 -0.026 0.000 0.979 49 Y HN 0.347 nan 8.280 nan 0.000 0.549 53 G N 1.277 110.068 108.800 -0.015 0.000 2.403 53 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 53 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 53 G C 1.455 176.317 174.900 -0.062 0.000 1.154 53 G CA 1.094 46.176 45.100 -0.030 0.000 0.784 53 G HN 0.190 nan 8.290 nan 0.000 0.538 54 L N 0.260 121.440 121.223 -0.071 0.000 2.027 54 L HA 0.127 4.467 4.340 0.000 0.000 0.206 54 L C 2.468 179.276 176.870 -0.103 0.000 1.074 54 L CA 1.485 56.272 54.840 -0.088 0.000 0.745 54 L CB -0.681 41.321 42.059 -0.095 0.000 0.898 54 L HN 0.179 nan 8.230 nan 0.000 0.433 55 L N 0.067 121.223 121.223 -0.112 0.000 2.093 55 L HA -0.004 4.336 4.340 0.000 0.000 0.208 55 L C 2.506 179.293 176.870 -0.139 0.000 1.085 55 L CA 1.980 56.736 54.840 -0.140 0.000 0.755 55 L CB -1.225 40.750 42.059 -0.140 0.000 0.904 55 L HN 0.287 nan 8.230 nan 0.000 0.435 56 A N -0.398 122.355 122.820 -0.111 0.000 1.908 56 A HA -0.133 4.187 4.320 0.000 0.000 0.218 56 A C 2.348 179.876 177.584 -0.093 0.000 1.181 56 A CA 1.713 53.688 52.037 -0.104 0.000 0.627 56 A CB -1.594 17.356 19.000 -0.083 0.000 0.818 56 A HN 0.532 nan 8.150 nan 0.000 0.445 57 G N -0.210 108.538 108.800 -0.088 0.000 2.418 57 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 57 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 57 G C 1.531 176.398 174.900 -0.054 0.000 1.158 57 G CA 1.060 46.114 45.100 -0.076 0.000 0.771 57 G HN 0.484 nan 8.290 nan 0.000 0.545 58 I N 0.374 120.905 120.570 -0.066 0.000 2.179 58 I HA -0.134 4.036 4.170 0.000 0.000 0.242 58 I C 2.688 178.826 176.117 0.034 0.000 1.088 58 I CA 0.824 62.100 61.300 -0.039 0.000 1.357 58 I CB -0.166 37.761 38.000 -0.120 0.000 1.051 58 I HN 0.130 nan 8.210 nan 0.000 0.409 59 L N -0.150 121.059 121.223 -0.025 0.000 2.072 59 L HA -0.174 4.166 4.340 0.000 0.000 0.205 59 L C 2.482 179.357 176.870 0.008 0.000 1.079 59 L CA 1.147 55.989 54.840 0.003 0.000 0.752 59 L CB -0.508 41.452 42.059 -0.166 0.000 0.906 59 L HN 0.253 nan 8.230 nan 0.000 0.436 60 L N -0.334 120.879 121.223 -0.016 0.000 2.044 60 L HA -0.140 4.200 4.340 0.000 0.000 0.205 60 L C 2.327 179.210 176.870 0.021 0.000 1.075 60 L CA 1.045 55.885 54.840 0.000 0.000 0.747 60 L CB -0.492 41.557 42.059 -0.017 0.000 0.903 60 L HN 0.323 nan 8.230 nan 0.000 0.435 61 N N -0.510 118.202 118.700 0.019 0.000 2.396 61 N HA -0.110 4.630 4.740 0.000 0.000 0.180 61 N C 1.926 177.464 175.510 0.046 0.000 1.028 61 N CA 1.485 54.551 53.050 0.027 0.000 0.893 61 N CB 0.072 38.566 38.487 0.012 0.000 0.967 61 N HN 0.355 nan 8.380 nan 0.000 0.440 62 S N -0.889 114.855 115.700 0.073 0.000 2.528 62 S HA 0.190 4.660 4.470 0.000 0.000 0.219 62 S C 1.512 176.119 174.600 0.011 0.000 0.985 62 S CA 0.709 58.960 58.200 0.085 0.000 0.914 62 S CB 0.356 63.691 63.200 0.225 0.000 0.776 62 S HN 0.349 nan 8.310 nan 0.000 0.526 63 G N 0.861 109.667 108.800 0.010 0.000 2.176 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 63 G C 1.033 175.899 174.900 -0.056 0.000 0.979 63 G CA 0.199 45.292 45.100 -0.010 0.000 0.641 63 G HN 1.219 nan 8.290 nan 0.000 0.530 64 A N -0.518 122.243 122.820 -0.098 0.000 2.024 64 A HA 0.561 4.881 4.320 0.000 0.000 0.220 64 A C 1.557 179.024 177.584 -0.196 0.000 1.164 64 A CA 2.271 54.191 52.037 -0.195 0.000 0.643 64 A CB -0.168 18.715 19.000 -0.195 0.000 0.806 64 A HN 2.259 nan 8.150 nan 0.000 0.451 65 A N -1.283 121.482 122.820 -0.092 0.000 2.475 65 A HA 0.576 4.896 4.320 0.000 0.000 0.301 65 A C -0.311 177.301 177.584 0.046 0.000 1.059 65 A CA -0.356 51.654 52.037 -0.045 0.000 0.710 65 A CB 0.929 19.904 19.000 -0.042 0.000 1.288 65 A HN 0.086 nan 8.150 nan 0.000 0.408 66 D N -0.159 120.317 120.400 0.126 0.000 2.366 66 D HA 0.204 4.844 4.640 0.000 0.000 0.205 66 D C -0.891 175.569 176.300 0.268 0.000 1.022 66 D CA 1.340 55.450 54.000 0.184 0.000 0.868 66 D CB 0.505 41.439 40.800 0.223 0.000 0.953 66 D HN 0.353 nan 8.370 nan 0.000 0.514 67 F N 0.576 120.582 119.950 0.092 0.000 2.635 67 F HA 0.294 4.821 4.527 -0.000 0.000 0.314 67 F C -1.535 174.328 175.800 0.106 0.000 1.119 67 F CA -0.851 57.227 58.000 0.131 0.000 1.000 67 F CB 1.661 40.763 39.000 0.170 0.000 1.278 67 F HN -0.431 nan 8.300 nan 0.000 0.446 68 V N 5.362 125.205 119.914 -0.119 0.000 2.604 68 V HA 0.601 4.721 4.120 0.000 0.000 0.305 68 V C -1.003 175.173 176.094 0.136 0.000 1.043 68 V CA -0.882 61.441 62.300 0.038 0.000 0.888 68 V CB 1.877 33.666 31.823 -0.057 0.000 0.995 68 V HN 0.543 nan 8.190 nan 0.000 0.429 69 V N 4.053 124.120 119.914 0.256 0.000 2.384 69 V HA 0.698 4.818 4.120 0.000 0.000 0.287 69 V C 0.176 176.406 176.094 0.228 0.000 1.020 69 V CA 0.154 62.638 62.300 0.307 0.000 0.850 69 V CB 1.552 33.589 31.823 0.357 0.000 0.987 69 V HN 1.050 nan 8.190 nan 0.000 0.436 70 T N 2.774 117.457 114.554 0.215 0.000 2.590 70 T HA 0.926 5.276 4.350 0.000 0.000 0.282 70 T C -0.301 174.543 174.700 0.239 0.000 0.989 70 T CA 0.214 62.436 62.100 0.202 0.000 1.091 70 T CB 1.792 70.720 68.868 0.099 0.000 1.460 70 T HN 1.365 nan 8.240 nan 0.000 0.499 74 T N -1.276 113.198 114.554 -0.133 0.000 2.971 74 T HA 0.513 4.863 4.350 0.000 0.000 0.252 74 T C 1.359 175.950 174.700 -0.182 0.000 1.022 74 T CA 1.285 63.304 62.100 -0.136 0.000 0.980 74 T CB 1.208 70.006 68.868 -0.116 0.000 1.044 74 T HN 2.060 nan 8.240 nan 0.000 0.501 81 A N 0.621 123.469 122.820 0.047 0.000 1.929 81 A HA 0.139 4.459 4.320 0.000 0.000 0.216 81 A C 2.276 179.853 177.584 -0.011 0.000 1.176 81 A CA 1.935 54.000 52.037 0.046 0.000 0.628 81 A CB -0.404 18.663 19.000 0.112 0.000 0.816 81 A HN 0.388 nan 8.150 nan 0.000 0.444 82 A N 0.156 122.962 122.820 -0.023 0.000 1.897 82 A HA -0.130 4.190 4.320 0.000 0.000 0.215 82 A C 1.814 179.342 177.584 -0.093 0.000 1.181 82 A CA 1.428 53.429 52.037 -0.059 0.000 0.620 82 A CB -0.529 18.436 19.000 -0.059 0.000 0.821 82 A HN 0.517 nan 8.150 nan 0.000 0.443 83 N N 0.425 119.076 118.700 -0.082 0.000 2.512 83 N HA 0.058 4.798 4.740 0.000 0.000 0.183 83 N C 0.871 176.312 175.510 -0.115 0.000 1.073 83 N CA 0.785 53.767 53.050 -0.113 0.000 0.911 83 N CB -0.341 38.104 38.487 -0.069 0.000 0.964 83 N HN 0.536 nan 8.380 nan 0.000 0.447 87 G N -0.026 108.680 108.800 -0.156 0.000 2.212 87 G HA2 -0.147 3.813 3.960 0.000 0.000 0.267 87 G HA3 -0.147 3.813 3.960 0.000 0.000 0.267 87 G C -0.118 174.685 174.900 -0.161 0.000 1.002 87 G CA 0.472 45.531 45.100 -0.069 0.000 0.729 87 G HN 0.696 nan 8.290 nan 0.000 0.517 88 V N -0.026 119.622 119.914 -0.443 0.000 2.495 88 V HA 0.726 4.846 4.120 0.000 0.000 0.298 88 V C -0.424 175.275 176.094 -0.659 0.000 1.031 88 V CA -0.740 61.356 62.300 -0.339 0.000 0.871 88 V CB 1.522 33.214 31.823 -0.219 0.000 0.988 88 V HN 0.201 nan 8.190 nan 0.000 0.432 89 F N 3.375 123.327 119.950 0.002 0.000 2.532 89 F HA 0.420 4.947 4.527 0.000 0.000 0.365 89 F C 0.107 175.967 175.800 0.099 0.000 1.112 89 F CA -0.353 57.676 58.000 0.048 0.000 1.082 89 F CB 1.335 40.363 39.000 0.047 0.000 1.319 89 F HN 0.471 nan 8.300 nan 0.000 0.457 90 C N 3.299 122.677 119.300 0.131 0.000 2.255 90 C HA 0.812 5.272 4.460 0.000 0.000 0.326 90 C C 0.908 175.915 174.990 0.029 0.000 1.258 90 C CA -0.309 58.741 59.018 0.052 0.000 1.676 90 C CB -0.825 26.891 27.740 -0.040 0.000 2.314 90 C HN 0.961 nan 8.230 nan 0.000 0.509 91 G N 4.647 113.361 108.800 -0.144 0.000 2.507 91 G HA2 0.497 4.457 3.960 0.000 0.000 0.271 91 G HA3 0.497 4.457 3.960 0.000 0.000 0.271 91 G C -0.991 173.723 174.900 -0.310 0.000 1.189 91 G CA -0.425 44.439 45.100 -0.392 0.000 0.859 91 G HN 0.797 nan 8.290 nan 0.000 0.542 92 L N 2.286 123.379 121.223 -0.217 0.000 2.276 92 L HA 0.589 4.929 4.340 0.000 0.000 0.286 92 L C -0.524 176.244 176.870 -0.170 0.000 1.024 92 L CA -0.499 54.241 54.840 -0.168 0.000 0.826 92 L CB 1.516 43.508 42.059 -0.111 0.000 1.211 92 L HN 0.210 nan 8.230 nan 0.000 0.422 93 V N 6.576 126.385 119.914 -0.175 0.000 2.495 93 V HA 0.407 4.527 4.120 0.000 0.000 0.298 93 V C 0.564 176.603 176.094 -0.091 0.000 1.031 93 V CA -0.487 61.730 62.300 -0.137 0.000 0.871 93 V CB 1.721 33.447 31.823 -0.161 0.000 0.988 93 V HN 0.679 nan 8.190 nan 0.000 0.432 94 I N 2.204 122.736 120.570 -0.064 0.000 3.136 94 I HA 0.208 4.378 4.170 0.000 0.000 0.262 94 I C 0.647 176.741 176.117 -0.040 0.000 1.132 94 I CA 0.771 62.042 61.300 -0.048 0.000 1.450 94 I CB -0.064 37.913 38.000 -0.038 0.000 1.315 94 I HN 0.830 nan 8.210 nan 0.000 0.460 95 D N 0.330 120.709 120.400 -0.035 0.000 2.497 95 D HA 0.316 4.956 4.640 0.000 0.000 0.243 95 D C -2.454 173.830 176.300 -0.027 0.000 1.039 95 D CA -1.920 52.060 54.000 -0.034 0.000 1.052 95 D CB 1.170 41.953 40.800 -0.028 0.000 1.344 95 D HN -0.235 nan 8.370 nan 0.000 0.553 96 P HA -0.025 nan 4.420 nan 0.000 0.221 96 P C 1.021 178.333 177.300 0.021 0.000 1.150 96 P CA 1.292 64.383 63.100 -0.016 0.000 0.800 96 P CB 0.147 31.827 31.700 -0.033 0.000 0.787 97 T N -0.706 113.850 114.554 0.003 0.000 2.812 97 T HA -0.110 4.240 4.350 0.000 0.000 0.264 97 T C 1.281 176.034 174.700 0.089 0.000 1.042 97 T CA 1.319 63.436 62.100 0.027 0.000 1.140 97 T CB -0.912 67.934 68.868 -0.036 0.000 0.870 97 T HN 0.118 nan 8.240 nan 0.000 0.445 98 D N 1.629 122.057 120.400 0.047 0.000 2.116 98 D HA -0.107 4.533 4.640 0.000 0.000 0.193 98 D C 2.352 178.710 176.300 0.096 0.000 0.998 98 D CA 1.429 55.461 54.000 0.053 0.000 0.836 98 D CB -0.500 40.305 40.800 0.008 0.000 0.951 98 D HN 0.406 nan 8.370 nan 0.000 0.449 99 A N 0.605 123.473 122.820 0.081 0.000 1.883 99 A HA -0.199 4.121 4.320 0.000 0.000 0.217 99 A C 2.170 179.858 177.584 0.174 0.000 1.186 99 A CA 1.439 53.539 52.037 0.106 0.000 0.624 99 A CB -1.121 17.903 19.000 0.040 0.000 0.822 99 A HN 0.271 nan 8.150 nan 0.000 0.444 100 F N 0.677 120.635 119.950 0.013 0.000 2.069 100 F HA -0.184 4.343 4.527 0.000 0.000 0.298 100 F C 1.922 177.733 175.800 0.018 0.000 1.113 100 F CA 1.986 59.985 58.000 -0.002 0.000 1.214 100 F CB -0.391 38.577 39.000 -0.053 0.000 0.978 100 F HN 0.147 nan 8.300 nan 0.000 0.474 101 L N -1.062 120.152 121.223 -0.015 0.000 2.056 101 L HA -0.192 4.148 4.340 0.000 0.000 0.207 101 L C 2.457 179.297 176.870 -0.051 0.000 1.078 101 L CA 1.338 56.100 54.840 -0.130 0.000 0.749 101 L CB -0.995 41.075 42.059 0.018 0.000 0.901 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 F N 1.322 121.227 119.950 -0.076 0.000 2.087 102 F HA -0.228 4.299 4.527 0.000 0.000 0.299 102 F C 2.193 177.960 175.800 -0.056 0.000 1.100 102 F CA 1.786 59.765 58.000 -0.034 0.000 1.226 102 F CB -0.786 38.223 39.000 0.015 0.000 0.983 102 F HN -0.006 nan 8.300 nan 0.000 0.479 103 G N -0.943 107.802 108.800 -0.091 0.000 2.422 103 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 103 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 103 G C 1.431 176.168 174.900 -0.272 0.000 1.140 103 G CA 0.615 45.590 45.100 -0.208 0.000 0.775 103 G HN 0.379 nan 8.290 nan 0.000 0.545 104 Q N -0.233 119.359 119.800 -0.346 0.000 2.259 104 Q HA 0.229 4.569 4.340 0.000 0.000 0.201 104 Q C 2.611 178.491 176.000 -0.201 0.000 0.938 104 Q CA 0.421 56.036 55.803 -0.313 0.000 0.872 104 Q CB 0.147 28.584 28.738 -0.502 0.000 0.971 104 Q HN 0.561 nan 8.270 nan 0.000 0.494 105 I N 0.334 120.794 120.570 -0.183 0.000 2.429 105 I HA -0.139 4.031 4.170 0.000 0.000 0.247 105 I C 1.001 177.023 176.117 -0.157 0.000 1.099 105 I CA 0.951 62.184 61.300 -0.112 0.000 1.422 105 I CB -0.014 37.962 38.000 -0.041 0.000 1.112 105 I HN 0.129 nan 8.210 nan 0.000 0.430 106 N N -0.378 118.174 118.700 -0.246 0.000 2.415 106 N HA -0.068 4.672 4.740 0.000 0.000 0.174 106 N C 0.040 175.284 175.510 -0.442 0.000 1.048 106 N CA 0.158 53.021 53.050 -0.311 0.000 0.895 106 N CB 0.182 38.512 38.487 -0.261 0.000 1.036 106 N HN 0.062 nan 8.380 nan 0.000 0.449 107 D N 0.583 120.658 120.400 -0.540 0.000 2.692 107 D HA -0.133 4.507 4.640 0.000 0.000 0.233 107 D C 0.306 176.393 176.300 -0.356 0.000 1.172 107 D CA 0.840 54.599 54.000 -0.402 0.000 0.636 107 D CB -1.236 39.435 40.800 -0.215 0.000 1.028 107 D HN 0.379 nan 8.370 nan 0.000 0.419 108 G N 0.499 108.917 108.800 -0.638 0.000 2.651 108 G HA2 0.262 4.222 3.960 0.000 0.000 0.260 108 G HA3 0.262 4.222 3.960 0.000 0.000 0.260 108 G C 1.022 176.027 174.900 0.175 0.000 1.216 108 G CA 0.038 45.093 45.100 -0.075 0.000 0.913 108 G HN 0.398 nan 8.290 nan 0.000 0.535 109 N N -1.367 117.417 118.700 0.141 0.000 2.200 109 N HA 0.441 5.181 4.740 0.000 0.000 0.224 109 N C -0.094 175.005 175.510 -0.685 0.000 1.179 109 N CA 0.236 53.220 53.050 -0.109 0.000 0.877 109 N CB 0.935 39.459 38.487 0.061 0.000 1.072 109 N HN 0.695 nan 8.380 nan 0.000 0.519 110 A N 0.387 122.866 122.820 -0.568 0.000 2.589 110 A HA 0.712 5.032 4.320 0.000 0.000 0.296 110 A C -1.409 176.016 177.584 -0.264 0.000 1.062 110 A CA -0.973 50.722 52.037 -0.569 0.000 0.686 110 A CB 1.017 19.867 19.000 -0.249 0.000 1.282 110 A HN 0.353 nan 8.150 nan 0.000 0.404 111 I N -1.224 119.260 120.570 -0.143 0.000 2.647 111 I HA 0.878 5.048 4.170 0.000 0.000 0.295 111 I C -0.339 175.770 176.117 -0.014 0.000 1.078 111 I CA -0.488 60.763 61.300 -0.083 0.000 1.048 111 I CB 2.136 40.153 38.000 0.029 0.000 1.239 111 I HN 0.557 nan 8.210 nan 0.000 0.421 115 Y N -0.571 119.628 120.300 -0.170 0.000 2.467 115 Y HA 0.279 4.829 4.550 -0.000 0.000 0.250 115 Y C 1.942 177.563 175.900 -0.465 0.000 1.155 115 Y CA 0.321 58.076 58.100 -0.574 0.000 1.249 115 Y CB 0.703 38.843 38.460 -0.533 0.000 1.146 115 Y HN 0.253 nan 8.280 nan 0.000 0.524 116 S N -1.186 114.494 115.700 -0.034 0.000 3.039 116 S HA 0.090 4.560 4.470 0.000 0.000 0.251 116 S C 0.562 175.228 174.600 0.110 0.000 1.064 116 S CA -0.416 57.819 58.200 0.058 0.000 0.822 116 S CB 0.414 63.626 63.200 0.019 0.000 0.802 116 S HN 0.086 nan 8.310 nan 0.000 0.519 117 K N 1.607 122.038 120.400 0.052 0.000 2.416 117 K HA 0.322 4.643 4.320 0.000 0.000 0.283 117 K C 0.836 177.486 176.600 0.084 0.000 1.037 117 K CA 0.910 57.224 56.287 0.044 0.000 0.995 117 K CB 0.094 32.593 32.500 -0.002 0.000 0.938 117 K HN 0.417 nan 8.250 nan 0.000 0.475 118 G N 3.958 112.804 108.800 0.076 0.000 2.168 118 G HA2 -0.296 3.664 3.960 0.000 0.000 0.263 118 G HA3 -0.296 3.664 3.960 0.000 0.000 0.263 118 G C -0.181 174.790 174.900 0.117 0.000 0.977 118 G CA 0.226 45.367 45.100 0.068 0.000 0.659 118 G HN 0.628 nan 8.290 nan 0.000 0.533 119 F N 2.224 122.189 119.950 0.025 0.000 2.359 119 F HA 0.589 5.116 4.527 -0.000 0.000 0.355 119 F C 0.988 176.830 175.800 0.069 0.000 1.132 119 F CA 0.224 58.261 58.000 0.060 0.000 1.246 119 F CB 0.208 39.264 39.000 0.093 0.000 1.569 119 F HN 0.224 nan 8.300 nan 0.000 0.561 120 G N 1.916 110.695 108.800 -0.035 0.000 3.234 120 G HA2 0.122 4.082 3.960 0.000 0.000 0.159 120 G HA3 0.122 4.082 3.960 0.000 0.000 0.159 120 G C -1.124 173.798 174.900 0.036 0.000 1.175 120 G CA -0.636 44.478 45.100 0.024 0.000 0.900 120 G HN 0.225 nan 8.290 nan 0.000 0.621 121 W N 0.739 121.985 121.300 -0.090 0.000 2.484 121 W HA 0.309 4.969 4.660 0.000 0.000 0.337 121 W C 1.338 177.771 176.519 -0.144 0.000 1.214 121 W CA 0.993 58.281 57.345 -0.096 0.000 1.296 121 W CB -0.616 28.808 29.460 -0.060 0.000 1.174 121 W HN 1.285 nan 8.180 nan 0.000 0.564 122 A N 2.043 124.896 122.820 0.054 0.000 2.945 122 A HA -0.238 4.082 4.320 0.000 0.000 0.263 122 A C 1.777 179.276 177.584 -0.140 0.000 1.293 122 A CA 1.896 53.900 52.037 -0.055 0.000 0.944 122 A CB -1.932 17.059 19.000 -0.016 0.000 1.093 122 A HN 1.353 nan 8.150 nan 0.000 0.786 123 A N 0.227 122.869 122.820 -0.297 0.000 1.978 123 A HA -0.086 4.234 4.320 0.000 0.000 0.220 123 A C 1.863 179.220 177.584 -0.377 0.000 1.170 123 A CA 1.991 53.698 52.037 -0.549 0.000 0.636 123 A CB -0.415 17.694 19.000 -1.485 0.000 0.810 123 A HN 1.245 nan 8.150 nan 0.000 0.448 124 E N 0.000 120.057 120.200 -0.238 0.000 2.268 124 E HA -0.140 4.210 4.350 0.000 0.000 0.195 124 E C 1.497 178.080 176.600 -0.028 0.000 0.995 124 E CA 0.922 57.307 56.400 -0.024 0.000 0.836 124 E CB -0.474 29.254 29.700 0.047 0.000 0.763 124 E HN 0.426 nan 8.360 nan 0.000 0.491 125 L N 1.590 122.773 121.223 -0.068 0.000 2.131 125 L HA -0.008 4.332 4.340 0.000 0.000 0.206 125 L C 2.315 179.145 176.870 -0.068 0.000 1.087 125 L CA 1.617 56.426 54.840 -0.053 0.000 0.767 125 L CB -1.337 40.690 42.059 -0.054 0.000 0.917 125 L HN 0.195 nan 8.230 nan 0.000 0.441 126 N N -0.383 118.263 118.700 -0.090 0.000 2.188 126 N HA -0.156 4.584 4.740 0.000 0.000 0.184 126 N C 1.852 177.274 175.510 -0.147 0.000 1.018 126 N CA 1.063 54.056 53.050 -0.096 0.000 0.858 126 N CB -0.092 38.343 38.487 -0.086 0.000 0.989 126 N HN 0.253 nan 8.380 nan 0.000 0.426 127 L N 0.273 121.402 121.223 -0.157 0.000 2.012 127 L HA -0.232 4.108 4.340 0.000 0.000 0.210 127 L C 2.465 178.969 176.870 -0.610 0.000 1.073 127 L CA 1.415 56.032 54.840 -0.372 0.000 0.748 127 L CB -0.573 41.398 42.059 -0.146 0.000 0.891 127 L HN 0.388 nan 8.230 nan 0.000 0.431 128 Q N -0.326 119.351 119.800 -0.206 0.000 2.084 128 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 128 Q C 1.864 177.849 176.000 -0.025 0.000 0.978 128 Q CA 1.600 57.393 55.803 -0.017 0.000 0.844 128 Q CB -0.194 28.577 28.738 0.055 0.000 0.898 128 Q HN 0.507 nan 8.270 nan 0.000 0.426 129 D N 0.191 120.550 120.400 -0.068 0.000 2.104 129 D HA -0.138 4.502 4.640 0.000 0.000 0.194 129 D C 2.017 178.284 176.300 -0.056 0.000 0.994 129 D CA 0.936 54.909 54.000 -0.045 0.000 0.830 129 D CB -0.262 40.506 40.800 -0.053 0.000 0.959 129 D HN 0.027 nan 8.370 nan 0.000 0.452 130 V N 0.724 120.554 119.914 -0.140 0.000 2.287 130 V HA -0.273 3.847 4.120 0.000 0.000 0.248 130 V C 2.175 178.223 176.094 -0.077 0.000 1.053 130 V CA 1.456 63.673 62.300 -0.140 0.000 1.027 130 V CB -0.665 31.018 31.823 -0.233 0.000 0.646 130 V HN 0.168 nan 8.190 nan 0.000 0.447 131 Y N 0.582 120.863 120.300 -0.032 0.000 2.224 131 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 131 Y C 2.620 178.491 175.900 -0.050 0.000 1.146 131 Y CA 0.919 58.984 58.100 -0.059 0.000 1.182 131 Y CB -0.816 37.769 38.460 0.208 0.000 0.983 131 Y HN 0.184 nan 8.280 nan 0.000 0.524 132 R N -0.050 120.552 120.500 0.169 0.000 2.148 132 R HA -0.109 4.231 4.340 0.000 0.000 0.227 132 R C 1.969 178.315 176.300 0.076 0.000 1.103 132 R CA 0.905 57.085 56.100 0.134 0.000 0.983 132 R CB -0.001 30.360 30.300 0.101 0.000 0.874 132 R HN 0.170 nan 8.270 nan 0.000 0.451 133 K N 0.499 120.915 120.400 0.025 0.000 2.186 133 K HA 0.016 4.336 4.320 0.000 0.000 0.202 133 K C 2.041 178.630 176.600 -0.019 0.000 1.052 133 K CA 0.782 57.099 56.287 0.050 0.000 0.965 133 K CB 0.003 32.552 32.500 0.081 0.000 0.746 133 K HN 0.209 nan 8.250 nan 0.000 0.457 134 L N -0.582 120.505 121.223 -0.227 0.000 2.131 134 L HA -0.019 4.321 4.340 0.000 0.000 0.206 134 L C 1.295 177.891 176.870 -0.456 0.000 1.087 134 L CA 0.870 55.416 54.840 -0.491 0.000 0.767 134 L CB -0.104 41.282 42.059 -1.123 0.000 0.917 134 L HN -0.007 nan 8.230 nan 0.000 0.441 135 F N -1.565 118.365 119.950 -0.034 0.000 2.678 135 F HA 0.235 4.762 4.527 0.000 0.000 0.305 135 F C 0.349 176.238 175.800 0.148 0.000 1.090 135 F CA -0.879 57.079 58.000 -0.070 0.000 1.272 135 F CB -0.077 38.777 39.000 -0.243 0.000 1.060 135 F HN -0.107 nan 8.300 nan 0.000 0.576 136 D N 0.157 120.692 120.400 0.226 0.000 2.492 136 D HA 0.506 5.146 4.640 0.000 0.000 0.248 136 D C 0.130 176.518 176.300 0.148 0.000 1.101 136 D CA 0.339 54.454 54.000 0.193 0.000 0.840 136 D CB 1.522 42.417 40.800 0.158 0.000 1.209 136 D HN 0.313 nan 8.370 nan 0.000 0.524 137 G N 2.654 111.536 108.800 0.136 0.000 2.690 137 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 137 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 137 G C -0.380 174.579 174.900 0.098 0.000 1.277 137 G CA -0.812 44.355 45.100 0.112 0.000 0.799 137 G HN 0.548 nan 8.290 nan 0.000 0.613 138 E N 0.456 120.703 120.200 0.078 0.000 2.442 138 E HA 0.218 4.568 4.350 0.000 0.000 0.262 138 E C 1.029 177.649 176.600 0.032 0.000 1.004 138 E CA 0.334 56.768 56.400 0.057 0.000 0.928 138 E CB 0.497 30.223 29.700 0.043 0.000 0.937 138 E HN 0.465 nan 8.360 nan 0.000 0.446 139 R N 0.318 120.829 120.500 0.019 0.000 2.643 139 R HA 0.395 4.735 4.340 0.000 0.000 0.272 139 R C 0.645 176.916 176.300 -0.048 0.000 0.995 139 R CA 0.080 56.165 56.100 -0.025 0.000 1.032 139 R CB 1.331 31.626 30.300 -0.008 0.000 1.126 139 R HN 0.798 nan 8.270 nan 0.000 0.505 140 G N 1.036 109.780 108.800 -0.095 0.000 2.143 140 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 140 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 140 G C 0.463 175.321 174.900 -0.070 0.000 0.991 140 G CA 0.046 45.088 45.100 -0.096 0.000 0.689 140 G HN 0.526 nan 8.290 nan 0.000 0.522 141 L N 0.374 121.561 121.223 -0.060 0.000 2.554 141 L HA 0.389 4.729 4.340 0.000 0.000 0.226 141 L C 1.726 178.583 176.870 -0.021 0.000 1.137 141 L CA 0.571 55.395 54.840 -0.026 0.000 0.863 141 L CB -0.546 41.516 42.059 0.004 0.000 0.985 141 L HN 1.117 nan 8.230 nan 0.000 0.451 142 G N -0.022 108.752 108.800 -0.044 0.000 2.757 142 G HA2 -0.289 3.671 3.960 0.000 0.000 0.686 142 G HA3 -0.289 3.671 3.960 0.000 0.000 0.686 142 G C -1.268 173.673 174.900 0.068 0.000 1.452 142 G CA -0.525 44.568 45.100 -0.012 0.000 0.922 142 G HN 0.126 nan 8.290 nan 0.000 0.588 143 Y N 2.054 122.332 120.300 -0.038 0.000 2.348 143 Y HA 0.538 5.088 4.550 0.000 0.000 0.321 143 Y C -2.347 173.571 175.900 0.030 0.000 1.163 143 Y CA -1.636 56.480 58.100 0.026 0.000 1.070 143 Y CB 1.746 40.257 38.460 0.085 0.000 1.250 143 Y HN 0.682 nan 8.280 nan 0.000 0.425 144 P HA 0.215 nan 4.420 nan 0.000 0.267 144 P C 0.743 177.853 177.300 -0.316 0.000 1.200 144 P CA 0.557 63.232 63.100 -0.709 0.000 0.772 144 P CB 0.662 32.120 31.700 -0.402 0.000 0.855 145 R N 3.018 123.339 120.500 -0.298 0.000 2.139 145 R HA -0.189 4.151 4.340 0.000 0.000 0.243 145 R C 1.695 177.941 176.300 -0.090 0.000 1.145 145 R CA 2.167 58.195 56.100 -0.120 0.000 0.976 145 R CB -1.740 28.512 30.300 -0.079 0.000 0.866 145 R HN 0.811 nan 8.270 nan 0.000 0.449 146 E N 0.751 120.885 120.200 -0.109 0.000 2.265 146 E HA -0.183 4.167 4.350 0.000 0.000 0.196 146 E C 1.197 177.764 176.600 -0.055 0.000 0.996 146 E CA 1.068 57.425 56.400 -0.071 0.000 0.832 146 E CB -0.175 29.484 29.700 -0.068 0.000 0.756 146 E HN 0.670 nan 8.360 nan 0.000 0.491 147 R N 0.363 120.826 120.500 -0.062 0.000 2.427 147 R HA 0.346 4.686 4.340 0.000 0.000 0.262 147 R C 1.915 178.196 176.300 -0.032 0.000 0.943 147 R CA 0.394 56.471 56.100 -0.038 0.000 1.081 147 R CB 0.256 30.539 30.300 -0.028 0.000 1.166 147 R HN 0.175 nan 8.270 nan 0.000 0.534 148 A N 1.796 124.595 122.820 -0.035 0.000 1.869 148 A HA -0.237 4.083 4.320 0.000 0.000 0.218 148 A C 1.865 179.433 177.584 -0.028 0.000 1.203 148 A CA 1.495 53.515 52.037 -0.029 0.000 0.638 148 A CB -0.142 18.843 19.000 -0.025 0.000 0.831 148 A HN 0.141 nan 8.150 nan 0.000 0.450 149 E N -0.169 120.016 120.200 -0.025 0.000 2.107 149 E HA 0.028 4.378 4.350 0.000 0.000 0.191 149 E C 1.191 177.776 176.600 -0.024 0.000 0.982 149 E CA 0.147 56.533 56.400 -0.024 0.000 0.809 149 E CB -0.420 29.268 29.700 -0.019 0.000 0.756 149 E HN 0.690 nan 8.360 nan 0.000 0.459 153 K N 1.039 121.414 120.400 -0.041 0.000 2.002 153 K HA -0.056 4.264 4.320 0.000 0.000 0.209 153 K C 1.127 177.702 176.600 -0.041 0.000 1.048 153 K CA 1.981 58.246 56.287 -0.036 0.000 0.930 153 K CB -0.117 32.368 32.500 -0.026 0.000 0.714 153 K HN 0.118 nan 8.250 nan 0.000 0.438 154 N N 1.010 119.686 118.700 -0.040 0.000 2.205 154 N HA -0.143 4.597 4.740 0.000 0.000 0.186 154 N C 1.725 177.196 175.510 -0.064 0.000 1.015 154 N CA 1.120 54.146 53.050 -0.040 0.000 0.862 154 N CB -0.148 38.321 38.487 -0.030 0.000 0.986 154 N HN 0.281 nan 8.380 nan 0.000 0.429 155 R N -0.139 120.306 120.500 -0.092 0.000 2.092 155 R HA -0.004 4.336 4.340 0.000 0.000 0.231 155 R C 2.291 178.501 176.300 -0.150 0.000 1.119 155 R CA 1.194 57.203 56.100 -0.151 0.000 0.970 155 R CB -0.558 29.634 30.300 -0.180 0.000 0.864 155 R HN 0.216 nan 8.270 nan 0.000 0.440 156 G N 1.379 110.120 108.800 -0.099 0.000 2.418 156 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 156 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 156 G C 1.453 176.323 174.900 -0.050 0.000 1.158 156 G CA 0.566 45.622 45.100 -0.074 0.000 0.771 156 G HN 0.162 nan 8.290 nan 0.000 0.545 157 I N 0.062 120.609 120.570 -0.039 0.000 2.315 157 I HA -0.090 4.080 4.170 0.000 0.000 0.248 157 I C 2.511 178.625 176.117 -0.006 0.000 1.117 157 I CA 0.418 61.708 61.300 -0.017 0.000 1.404 157 I CB -0.119 37.873 38.000 -0.013 0.000 1.071 157 I HN 0.178 nan 8.210 nan 0.000 0.419 158 L N 0.975 122.183 121.223 -0.025 0.000 2.056 158 L HA -0.136 4.204 4.340 0.000 0.000 0.207 158 L C 2.570 179.472 176.870 0.053 0.000 1.078 158 L CA 1.721 56.567 54.840 0.009 0.000 0.749 158 L CB -0.628 41.412 42.059 -0.031 0.000 0.901 158 L HN 0.060 nan 8.230 nan 0.000 0.433 159 R N -0.270 120.213 120.500 -0.027 0.000 2.081 159 R HA -0.157 4.183 4.340 0.000 0.000 0.235 159 R C 2.137 178.495 176.300 0.097 0.000 1.131 159 R CA 1.778 57.915 56.100 0.060 0.000 0.960 159 R CB -0.400 29.877 30.300 -0.039 0.000 0.856 159 R HN 0.553 nan 8.270 nan 0.000 0.436 160 E N 0.616 120.843 120.200 0.044 0.000 2.077 160 E HA -0.213 4.137 4.350 0.000 0.000 0.193 160 E C 1.981 178.610 176.600 0.049 0.000 0.989 160 E CA 0.982 57.406 56.400 0.040 0.000 0.800 160 E CB -0.140 29.572 29.700 0.020 0.000 0.746 160 E HN 0.111 nan 8.360 nan 0.000 0.452 161 L N 1.740 122.995 121.223 0.054 0.000 2.046 161 L HA -0.190 4.150 4.340 0.000 0.000 0.208 161 L C 2.207 179.114 176.870 0.062 0.000 1.077 161 L CA 1.913 56.784 54.840 0.052 0.000 0.747 161 L CB -0.262 41.828 42.059 0.053 0.000 0.896 161 L HN -0.112 nan 8.230 nan 0.000 0.432 162 K N -0.936 119.526 120.400 0.104 0.000 2.148 162 K HA -0.162 4.158 4.320 0.000 0.000 0.204 162 K C 1.684 178.317 176.600 0.054 0.000 1.050 162 K CA 1.437 57.779 56.287 0.092 0.000 0.942 162 K CB -0.081 32.520 32.500 0.167 0.000 0.724 162 K HN 0.364 nan 8.250 nan 0.000 0.446 163 D N 0.353 120.795 120.400 0.070 0.000 2.178 163 D HA -0.126 4.514 4.640 0.000 0.000 0.201 163 D C 1.659 177.974 176.300 0.025 0.000 0.980 163 D CA 1.206 55.233 54.000 0.045 0.000 0.842 163 D CB -0.048 40.781 40.800 0.048 0.000 0.948 163 D HN 0.347 nan 8.370 nan 0.000 0.472 164 A N 0.682 123.518 122.820 0.026 0.000 1.929 164 A HA -0.116 4.204 4.320 0.000 0.000 0.216 164 A C 2.356 179.946 177.584 0.008 0.000 1.176 164 A CA 1.931 53.978 52.037 0.016 0.000 0.628 164 A CB -0.352 18.658 19.000 0.017 0.000 0.816 164 A HN 0.310 nan 8.150 nan 0.000 0.444 165 S N -1.458 114.247 115.700 0.009 0.000 2.388 165 S HA -0.002 4.468 4.470 0.000 0.000 0.223 165 S C 0.820 175.412 174.600 -0.013 0.000 1.034 165 S CA 0.501 58.700 58.200 -0.001 0.000 0.963 165 S CB -0.834 62.366 63.200 -0.001 0.000 0.827 165 S HN 0.466 nan 8.310 nan 0.000 0.481 166 C N 3.161 122.450 119.300 -0.018 0.000 2.350 166 C HA 0.606 5.066 4.460 0.000 0.000 0.348 166 C C 0.875 175.849 174.990 -0.028 0.000 1.260 166 C CA -1.180 57.819 59.018 -0.033 0.000 1.966 166 C CB 0.315 28.022 27.740 -0.054 0.000 2.380 166 C HN 0.490 nan 8.230 nan 0.000 0.535 167 R N 1.327 121.807 120.500 -0.033 0.000 2.707 167 R HA 0.324 4.664 4.340 0.000 0.000 0.270 167 R C 0.280 176.558 176.300 -0.036 0.000 1.083 167 R CA -0.252 55.829 56.100 -0.032 0.000 1.182 167 R CB 0.459 30.736 30.300 -0.037 0.000 1.084 167 R HN 0.845 nan 8.270 nan 0.000 0.528 171 T N -0.401 114.077 114.554 -0.126 0.000 2.777 171 T HA -0.079 4.271 4.350 0.000 0.000 0.266 171 T C 1.722 176.342 174.700 -0.133 0.000 1.040 171 T CA 1.943 63.971 62.100 -0.120 0.000 1.141 171 T CB -0.159 68.666 68.868 -0.072 0.000 0.868 171 T HN 0.151 nan 8.240 nan 0.000 0.444 172 V N 1.597 121.440 119.914 -0.117 0.000 2.343 172 V HA -0.111 4.009 4.120 0.000 0.000 0.247 172 V C 2.467 178.477 176.094 -0.140 0.000 1.051 172 V CA 1.430 63.666 62.300 -0.108 0.000 1.036 172 V CB -0.665 31.106 31.823 -0.087 0.000 0.654 172 V HN 0.446 nan 8.190 nan 0.000 0.451 173 L N -0.479 120.626 121.223 -0.196 0.000 2.127 173 L HA -0.207 4.133 4.340 0.000 0.000 0.211 173 L C 2.477 179.130 176.870 -0.360 0.000 1.089 173 L CA 1.640 56.329 54.840 -0.252 0.000 0.757 173 L CB -0.542 41.323 42.059 -0.323 0.000 0.899 173 L HN 0.317 nan 8.230 nan 0.000 0.434 174 K N -0.868 119.263 120.400 -0.448 0.000 2.296 174 K HA -0.054 4.266 4.320 0.000 0.000 0.200 174 K C 1.831 178.375 176.600 -0.092 0.000 1.048 174 K CA 1.547 57.640 56.287 -0.324 0.000 0.966 174 K CB 0.029 32.358 32.500 -0.286 0.000 0.754 174 K HN 0.429 nan 8.250 nan 0.000 0.466 175 T N -2.762 111.737 114.554 -0.092 0.000 2.985 175 T HA 0.151 4.501 4.350 0.000 0.000 0.254 175 T C 0.708 175.386 174.700 -0.037 0.000 1.021 175 T CA -0.431 61.640 62.100 -0.048 0.000 0.957 175 T CB 0.155 68.993 68.868 -0.050 0.000 1.047 175 T HN -0.109 nan 8.240 nan 0.000 0.511 176 V N 2.746 122.633 119.914 -0.045 0.000 3.185 176 V HA 0.226 4.346 4.120 0.000 0.000 0.305 176 V C 0.228 176.309 176.094 -0.022 0.000 1.090 176 V CA -0.548 61.729 62.300 -0.039 0.000 1.107 176 V CB 0.977 32.770 31.823 -0.051 0.000 1.061 176 V HN 0.543 nan 8.190 nan 0.000 0.480 177 D N 3.496 123.879 120.400 -0.028 0.000 2.520 177 D HA -0.028 4.612 4.640 0.000 0.000 0.243 177 D C 0.751 177.039 176.300 -0.020 0.000 1.160 177 D CA 0.319 54.305 54.000 -0.025 0.000 0.877 177 D CB 1.242 42.020 40.800 -0.036 0.000 1.150 177 D HN 0.579 nan 8.370 nan 0.000 0.494 178 Q N 2.911 122.707 119.800 -0.007 0.000 2.331 178 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 178 Q C 0.928 176.916 176.000 -0.021 0.000 0.944 178 Q CA 0.637 56.442 55.803 0.003 0.000 0.892 178 Q CB 0.238 28.990 28.738 0.023 0.000 0.983 178 Q HN 0.590 nan 8.270 nan 0.000 0.482 179 D N 0.899 121.282 120.400 -0.029 0.000 2.117 179 D HA -0.115 4.525 4.640 0.000 0.000 0.198 179 D C 1.981 178.249 176.300 -0.053 0.000 0.982 179 D CA 0.489 54.465 54.000 -0.039 0.000 0.828 179 D CB -0.061 40.718 40.800 -0.036 0.000 0.967 179 D HN 0.109 nan 8.370 nan 0.000 0.464 180 L N 0.618 121.808 121.223 -0.056 0.000 2.046 180 L HA -0.121 4.219 4.340 0.000 0.000 0.208 180 L C 2.078 178.898 176.870 -0.084 0.000 1.077 180 L CA 1.258 56.055 54.840 -0.073 0.000 0.747 180 L CB -0.556 41.460 42.059 -0.073 0.000 0.896 180 L HN 0.003 nan 8.230 nan 0.000 0.432 181 L N -0.392 120.788 121.223 -0.070 0.000 2.027 181 L HA -0.159 4.181 4.340 0.000 0.000 0.206 181 L C 2.655 179.455 176.870 -0.118 0.000 1.074 181 L CA 1.700 56.490 54.840 -0.082 0.000 0.745 181 L CB -0.660 41.381 42.059 -0.030 0.000 0.898 181 L HN 0.226 nan 8.230 nan 0.000 0.433 182 R N -0.604 119.840 120.500 -0.093 0.000 2.096 182 R HA -0.071 4.269 4.340 0.000 0.000 0.235 182 R C 2.231 178.453 176.300 -0.131 0.000 1.127 182 R CA 1.193 57.227 56.100 -0.111 0.000 0.968 182 R CB -0.590 29.665 30.300 -0.074 0.000 0.861 182 R HN 0.524 nan 8.270 nan 0.000 0.440 183 A N 1.145 123.900 122.820 -0.108 0.000 1.930 183 A HA -0.054 4.266 4.320 0.000 0.000 0.217 183 A C 2.321 179.827 177.584 -0.130 0.000 1.175 183 A CA 1.494 53.471 52.037 -0.100 0.000 0.627 183 A CB -0.503 18.449 19.000 -0.080 0.000 0.815 183 A HN 0.377 nan 8.150 nan 0.000 0.443 184 A N 0.245 122.969 122.820 -0.159 0.000 2.015 184 A HA 0.026 4.346 4.320 0.000 0.000 0.219 184 A C 1.830 179.245 177.584 -0.282 0.000 1.163 184 A CA 1.393 53.320 52.037 -0.182 0.000 0.646 184 A CB -0.639 18.256 19.000 -0.174 0.000 0.806 184 A HN 1.060 nan 8.150 nan 0.000 0.448 185 I N -5.183 115.134 120.570 -0.422 0.000 3.974 185 I HA 0.528 4.698 4.170 0.000 0.000 0.334 185 I C 1.455 177.272 176.117 -0.500 0.000 1.437 185 I CA 0.493 61.281 61.300 -0.853 0.000 1.113 185 I CB 0.327 37.490 38.000 -1.395 0.000 1.063 185 I HN 0.048 nan 8.210 nan 0.000 0.400 186 A N 1.464 124.151 122.820 -0.222 0.000 2.168 186 A HA 0.322 4.642 4.320 0.000 0.000 0.215 186 A C 1.578 179.175 177.584 0.022 0.000 1.152 186 A CA 0.566 52.556 52.037 -0.079 0.000 0.716 186 A CB -1.062 17.904 19.000 -0.058 0.000 0.794 186 A HN 0.559 nan 8.150 nan 0.000 0.465 187 G N 0.462 109.300 108.800 0.063 0.000 2.391 187 G HA2 0.208 4.168 3.960 0.000 0.000 0.234 187 G HA3 0.208 4.168 3.960 0.000 0.000 0.234 187 G C 0.745 175.776 174.900 0.218 0.000 1.284 187 G CA 0.350 45.552 45.100 0.170 0.000 0.873 187 G HN 0.650 nan 8.290 nan 0.000 0.549 188 E N 1.216 121.539 120.200 0.204 0.000 2.204 188 E HA -0.143 4.207 4.350 0.000 0.000 0.195 188 E C 0.952 177.640 176.600 0.147 0.000 0.990 188 E CA 0.809 57.297 56.400 0.147 0.000 0.821 188 E CB 0.027 29.780 29.700 0.088 0.000 0.750 188 E HN 0.326 nan 8.360 nan 0.000 0.477 189 K N -0.052 120.461 120.400 0.189 0.000 2.358 189 K HA 0.113 4.433 4.320 0.000 0.000 0.197 189 K C 1.210 177.897 176.600 0.145 0.000 1.025 189 K CA -0.230 56.126 56.287 0.115 0.000 1.104 189 K CB -0.247 32.275 32.500 0.036 0.000 0.855 189 K HN 0.136 nan 8.250 nan 0.000 0.531 190 F N 2.712 122.740 119.950 0.130 0.000 2.025 190 F HA -0.328 4.199 4.527 0.000 0.000 0.297 190 F C 2.148 178.084 175.800 0.227 0.000 1.132 190 F CA 2.206 60.322 58.000 0.194 0.000 1.191 190 F CB -0.420 38.677 39.000 0.162 0.000 0.963 190 F HN 0.083 nan 8.300 nan 0.000 0.481 191 A N -0.240 122.795 122.820 0.358 0.000 1.927 191 A HA -0.347 3.973 4.320 0.000 0.000 0.220 191 A C 2.226 179.975 177.584 0.275 0.000 1.185 191 A CA 2.232 54.538 52.037 0.448 0.000 0.639 191 A CB -1.244 18.047 19.000 0.484 0.000 0.820 191 A HN 0.707 nan 8.150 nan 0.000 0.451 192 E N -0.530 119.758 120.200 0.147 0.000 2.152 192 E HA -0.092 4.258 4.350 0.000 0.000 0.192 192 E C 1.797 178.424 176.600 0.046 0.000 0.983 192 E CA 0.994 57.447 56.400 0.089 0.000 0.818 192 E CB -0.156 29.577 29.700 0.054 0.000 0.758 192 E HN 0.638 nan 8.360 nan 0.000 0.467 193 L N -0.391 120.814 121.223 -0.029 0.000 2.249 193 L HA 0.065 4.405 4.340 0.000 0.000 0.207 193 L C 2.117 178.963 176.870 -0.039 0.000 1.090 193 L CA 0.183 55.005 54.840 -0.031 0.000 0.802 193 L CB -0.198 41.652 42.059 -0.348 0.000 0.947 193 L HN 0.166 nan 8.230 nan 0.000 0.453 194 F N -0.080 119.670 119.950 -0.333 0.000 2.104 194 F HA -0.113 4.414 4.527 0.000 0.000 0.288 194 F C 2.369 177.941 175.800 -0.379 0.000 1.107 194 F CA 1.168 58.860 58.000 -0.513 0.000 1.208 194 F CB -0.521 37.717 39.000 -1.270 0.000 1.033 194 F HN -0.128 nan 8.300 nan 0.000 0.478 195 Y N 0.770 120.958 120.300 -0.186 0.000 2.151 195 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 195 Y C -0.460 175.310 175.900 -0.217 0.000 1.166 195 Y CA 1.852 59.828 58.100 -0.207 0.000 1.163 195 Y CB -2.611 35.865 38.460 0.027 0.000 0.974 195 Y HN 0.168 nan 8.280 nan 0.000 0.511 196 P HA -0.066 nan 4.420 nan 0.000 0.230 196 P C 0.682 177.943 177.300 -0.066 0.000 1.158 196 P CA 1.412 64.510 63.100 -0.004 0.000 0.769 196 P CB 0.177 31.904 31.700 0.046 0.000 0.807 197 N N -2.208 116.372 118.700 -0.200 0.000 2.227 197 N HA 0.013 4.753 4.740 0.000 0.000 0.196 197 N C 0.067 175.396 175.510 -0.302 0.000 1.142 197 N CA -0.040 52.885 53.050 -0.208 0.000 0.887 197 N CB -0.076 38.272 38.487 -0.232 0.000 1.022 197 N HN 0.109 nan 8.380 nan 0.000 0.500 198 C N 2.558 121.549 119.300 -0.513 0.000 2.648 198 C HA 0.153 4.613 4.460 0.000 0.000 0.415 198 C C 1.520 176.384 174.990 -0.210 0.000 1.366 198 C CA -0.023 58.684 59.018 -0.518 0.000 1.756 198 C CB -0.462 26.740 27.740 -0.897 0.000 2.549 198 C HN 0.308 nan 8.230 nan 0.000 0.597 199 K N 2.542 122.869 120.400 -0.122 0.000 2.367 199 K HA 0.109 4.429 4.320 0.000 0.000 0.194 199 K C 0.068 176.661 176.600 -0.012 0.000 1.027 199 K CA 0.134 56.392 56.287 -0.048 0.000 1.075 199 K CB 0.217 32.701 32.500 -0.026 0.000 0.845 199 K HN 0.664 nan 8.250 nan 0.000 0.529 200 D N 1.396 121.796 120.400 0.000 0.000 2.460 200 D HA 0.053 4.693 4.640 0.000 0.000 0.232 200 D C -0.186 176.160 176.300 0.076 0.000 1.079 200 D CA -0.166 53.860 54.000 0.044 0.000 0.864 200 D CB 1.170 42.007 40.800 0.061 0.000 1.048 200 D HN -0.083 nan 8.370 nan 0.000 0.523 201 D N 2.621 123.063 120.400 0.070 0.000 2.178 201 D HA -0.099 4.541 4.640 0.000 0.000 0.202 201 D C 1.817 178.193 176.300 0.126 0.000 0.974 201 D CA 0.724 54.781 54.000 0.094 0.000 0.841 201 D CB 0.169 41.010 40.800 0.069 0.000 0.953 201 D HN 0.541 nan 8.370 nan 0.000 0.478 202 A N 0.778 123.664 122.820 0.110 0.000 1.902 202 A HA -0.126 4.194 4.320 0.000 0.000 0.217 202 A C 2.339 180.030 177.584 0.178 0.000 1.181 202 A CA 0.820 52.931 52.037 0.124 0.000 0.623 202 A CB -0.652 18.399 19.000 0.085 0.000 0.818 202 A HN 0.180 nan 8.150 nan 0.000 0.443 203 I N -0.304 120.373 120.570 0.178 0.000 2.226 203 I HA -0.264 3.906 4.170 0.000 0.000 0.245 203 I C 2.979 179.306 176.117 0.350 0.000 1.100 203 I CA 0.954 62.395 61.300 0.236 0.000 1.374 203 I CB -0.355 37.778 38.000 0.221 0.000 1.057 203 I HN 0.366 nan 8.210 nan 0.000 0.413 204 A N 1.151 124.189 122.820 0.364 0.000 1.883 204 A HA -0.230 4.090 4.320 0.000 0.000 0.217 204 A C 2.063 179.903 177.584 0.426 0.000 1.186 204 A CA 2.054 54.400 52.037 0.515 0.000 0.624 204 A CB -0.699 18.539 19.000 0.396 0.000 0.822 204 A HN 0.404 nan 8.150 nan 0.000 0.444 205 N N -1.612 117.252 118.700 0.272 0.000 2.166 205 N HA -0.153 4.587 4.740 0.000 0.000 0.186 205 N C 1.542 177.155 175.510 0.172 0.000 1.019 205 N CA 1.601 54.762 53.050 0.185 0.000 0.856 205 N CB -0.596 37.972 38.487 0.135 0.000 0.993 205 N HN 0.688 nan 8.380 nan 0.000 0.426 206 Y N 1.559 121.934 120.300 0.124 0.000 2.200 206 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 206 Y C 2.146 178.106 175.900 0.098 0.000 1.137 206 Y CA 1.222 59.375 58.100 0.089 0.000 1.163 206 Y CB -0.252 38.248 38.460 0.066 0.000 0.988 206 Y HN -0.041 nan 8.280 nan 0.000 0.518 207 L N -0.253 121.114 121.223 0.239 0.000 2.046 207 L HA -0.221 4.119 4.340 0.000 0.000 0.208 207 L C 2.515 179.460 176.870 0.125 0.000 1.077 207 L CA 1.513 56.460 54.840 0.178 0.000 0.747 207 L CB -0.566 41.659 42.059 0.276 0.000 0.896 207 L HN 0.188 nan 8.230 nan 0.000 0.432 208 R N 0.128 120.736 120.500 0.180 0.000 2.096 208 R HA -0.127 4.213 4.340 0.000 0.000 0.235 208 R C 2.484 178.765 176.300 -0.031 0.000 1.127 208 R CA 1.578 57.719 56.100 0.069 0.000 0.968 208 R CB -0.477 29.823 30.300 -0.001 0.000 0.861 208 R HN 0.450 nan 8.270 nan 0.000 0.440 209 S N 0.617 116.260 115.700 -0.095 0.000 2.500 209 S HA -0.045 4.425 4.470 0.000 0.000 0.239 209 S C 1.147 175.629 174.600 -0.196 0.000 0.989 209 S CA 0.418 58.522 58.200 -0.160 0.000 0.951 209 S CB -0.350 62.714 63.200 -0.226 0.000 0.759 209 S HN 0.109 nan 8.310 nan 0.000 0.523 210 L N 0.000 121.106 121.223 -0.194 0.000 2.949 210 L HA 0.000 4.340 4.340 0.000 0.000 0.249 210 L CA 0.000 54.744 54.840 -0.159 0.000 0.813 210 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502