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 1ayo_1_A DATA FIRST_RESID 3 DATA SEQUENCE EFPFALEVQT LPQTcDGPKA HTSFQISLSV SYIGSRPASN MAIVDVKMVS DATA SEQUENCE GFIPLKPTVK MLERSNVSRT EVSNNHVLIY LDKVTNETLT LTFTVLQDIP DATA SEQUENCE VRDLKPAIVK VYDYYETDEF AVAEYSAPcS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.146 176.600 -0.757 0.000 1.382 3 E CA 0.000 55.995 56.400 -0.675 0.000 0.976 3 E CB 0.000 29.511 29.700 -0.315 0.000 0.812 4 F N 2.788 122.693 119.950 -0.074 0.000 2.613 4 F HA 0.453 4.980 4.527 0.000 0.000 0.310 4 F C -1.556 174.173 175.800 -0.118 0.000 1.085 4 F CA -1.778 56.157 58.000 -0.108 0.000 0.945 4 F CB 1.406 40.387 39.000 -0.032 0.000 1.298 4 F HN 0.176 nan 8.300 nan 0.000 0.455 5 P HA 0.029 nan 4.420 nan 0.000 0.242 5 P C -0.550 176.537 177.300 -0.355 0.000 1.197 5 P CA 0.939 63.896 63.100 -0.238 0.000 0.765 5 P CB -0.073 31.468 31.700 -0.266 0.000 0.936 6 F N 0.438 120.430 119.950 0.070 0.000 2.508 6 F HA 0.594 5.121 4.527 0.000 0.000 0.325 6 F C 0.602 176.463 175.800 0.102 0.000 1.090 6 F CA -1.407 56.650 58.000 0.096 0.000 0.945 6 F CB 1.356 40.432 39.000 0.126 0.000 1.156 6 F HN -0.252 nan 8.300 nan 0.000 0.463 7 A N 3.308 126.284 122.820 0.259 0.000 2.320 7 A HA 0.684 5.004 4.320 0.000 0.000 0.287 7 A C -1.390 176.306 177.584 0.187 0.000 1.181 7 A CA -0.394 51.760 52.037 0.195 0.000 0.831 7 A CB 0.615 19.685 19.000 0.116 0.000 1.102 7 A HN 0.681 nan 8.150 nan 0.000 0.513 8 L N 2.414 123.734 121.223 0.162 0.000 2.441 8 L HA 0.623 4.963 4.340 0.000 0.000 0.270 8 L C -0.442 176.481 176.870 0.088 0.000 0.973 8 L CA -0.115 54.785 54.840 0.100 0.000 0.842 8 L CB 1.755 43.849 42.059 0.058 0.000 1.239 8 L HN 0.850 nan 8.230 nan 0.000 0.406 9 E N 4.401 124.637 120.200 0.059 0.000 2.288 9 E HA 0.795 5.146 4.350 0.000 0.000 0.268 9 E C -1.938 174.673 176.600 0.019 0.000 0.885 9 E CA -0.855 55.573 56.400 0.046 0.000 0.767 9 E CB 2.326 32.050 29.700 0.039 0.000 1.220 9 E HN 0.391 nan 8.360 nan 0.000 0.427 10 V N 3.298 123.220 119.914 0.014 0.000 2.638 10 V HA 0.396 4.516 4.120 0.000 0.000 0.306 10 V C -0.668 175.410 176.094 -0.026 0.000 1.052 10 V CA -0.742 61.542 62.300 -0.027 0.000 0.885 10 V CB 1.210 33.017 31.823 -0.026 0.000 0.999 10 V HN 0.840 nan 8.190 nan 0.000 0.424 11 Q N 1.740 121.502 119.800 -0.064 0.000 2.495 11 Q HA 0.829 5.169 4.340 0.000 0.000 0.287 11 Q C -0.802 175.144 176.000 -0.090 0.000 1.078 11 Q CA -0.944 54.826 55.803 -0.056 0.000 0.793 11 Q CB 2.474 31.189 28.738 -0.039 0.000 1.459 11 Q HN 0.703 nan 8.270 nan 0.000 0.422 12 T N -0.642 113.866 114.554 -0.078 0.000 2.855 12 T HA 0.655 5.005 4.350 0.000 0.000 0.281 12 T C -0.283 174.390 174.700 -0.046 0.000 1.007 12 T CA -0.892 61.168 62.100 -0.067 0.000 1.009 12 T CB 0.616 69.379 68.868 -0.177 0.000 0.983 12 T HN 0.532 nan 8.240 nan 0.000 0.455 13 L N 3.992 125.218 121.223 0.005 0.000 2.276 13 L HA 0.496 4.836 4.340 0.000 0.000 0.286 13 L C -2.254 174.650 176.870 0.057 0.000 1.024 13 L CA -2.264 52.583 54.840 0.011 0.000 0.826 13 L CB 1.223 43.284 42.059 0.004 0.000 1.211 13 L HN 0.462 nan 8.230 nan 0.000 0.422 14 P HA 0.166 nan 4.420 nan 0.000 0.278 14 P C -0.275 176.986 177.300 -0.065 0.000 1.266 14 P CA -0.493 62.597 63.100 -0.016 0.000 0.807 14 P CB 1.291 32.984 31.700 -0.010 0.000 1.094 15 Q N -0.807 118.957 119.800 -0.060 0.000 2.245 15 Q HA 0.025 4.366 4.340 0.000 0.000 0.201 15 Q C 0.876 176.817 176.000 -0.098 0.000 0.955 15 Q CA 1.247 57.004 55.803 -0.078 0.000 0.870 15 Q CB 0.032 28.740 28.738 -0.051 0.000 0.945 15 Q HN 0.670 nan 8.270 nan 0.000 0.461 16 T N -4.439 110.064 114.554 -0.084 0.000 2.838 16 T HA 0.188 4.538 4.350 0.000 0.000 0.292 16 T C -0.357 174.289 174.700 -0.089 0.000 1.113 16 T CA -0.903 61.143 62.100 -0.090 0.000 1.008 16 T CB 1.486 70.319 68.868 -0.058 0.000 1.259 16 T HN 0.054 nan 8.240 nan 0.000 0.520 17 c N 3.208 121.750 118.600 -0.097 0.000 3.329 17 c HA 0.221 4.791 4.570 0.000 0.000 0.537 17 c C 1.379 175.459 174.090 -0.016 0.000 1.034 17 c CA -0.072 56.197 56.329 -0.100 0.000 1.086 17 c CB -2.775 39.651 42.510 -0.140 0.000 1.392 17 c HN 0.855 nan 8.230 nan 0.000 0.612 18 D N 1.076 121.476 120.400 0.000 0.000 2.338 18 D HA 0.323 4.963 4.640 0.000 0.000 0.239 18 D C 0.739 177.073 176.300 0.056 0.000 1.095 18 D CA 0.773 54.787 54.000 0.024 0.000 0.888 18 D CB -0.055 40.753 40.800 0.014 0.000 0.899 18 D HN 0.732 nan 8.370 nan 0.000 0.525 19 G N -0.217 108.644 108.800 0.103 0.000 2.353 19 G HA2 0.065 4.025 3.960 0.000 0.000 0.308 19 G HA3 0.065 4.025 3.960 0.000 0.000 0.308 19 G C -2.432 172.602 174.900 0.224 0.000 1.418 19 G CA -0.532 44.645 45.100 0.128 0.000 0.966 19 G HN -0.220 nan 8.290 nan 0.000 0.638 20 P HA -0.214 nan 4.420 nan 0.000 0.220 20 P C 1.573 178.986 177.300 0.189 0.000 1.155 20 P CA 1.625 64.767 63.100 0.072 0.000 0.880 20 P CB 0.082 31.781 31.700 -0.001 0.000 0.790 21 K N -0.817 119.676 120.400 0.156 0.000 2.288 21 K HA 0.051 4.371 4.320 0.000 0.000 0.201 21 K C 2.060 178.781 176.600 0.202 0.000 1.048 21 K CA 1.136 57.513 56.287 0.150 0.000 0.956 21 K CB -0.549 32.013 32.500 0.103 0.000 0.746 21 K HN 0.121 nan 8.250 nan 0.000 0.461 22 A N 0.919 123.868 122.820 0.215 0.000 2.066 22 A HA -0.117 4.203 4.320 0.000 0.000 0.218 22 A C 1.472 179.150 177.584 0.156 0.000 1.157 22 A CA 0.969 53.095 52.037 0.149 0.000 0.670 22 A CB -0.512 18.507 19.000 0.032 0.000 0.804 22 A HN 0.285 nan 8.150 nan 0.000 0.453 23 H N -0.221 118.941 119.070 0.153 0.000 2.462 23 H HA -0.025 4.531 4.556 0.000 0.000 0.292 23 H C 2.173 177.665 175.328 0.272 0.000 1.049 23 H CA 1.893 58.055 56.048 0.190 0.000 1.334 23 H CB 0.078 29.904 29.762 0.108 0.000 1.404 23 H HN 0.645 nan 8.280 nan 0.000 0.544 24 T N -3.578 111.186 114.554 0.349 0.000 2.975 24 T HA 0.245 4.595 4.350 0.000 0.000 0.257 24 T C 0.587 175.458 174.700 0.285 0.000 1.003 24 T CA 0.223 62.462 62.100 0.232 0.000 0.932 24 T CB 0.453 69.391 68.868 0.116 0.000 1.087 24 T HN 0.254 nan 8.240 nan 0.000 0.512 25 S N 0.601 116.513 115.700 0.354 0.000 2.565 25 S HA 0.778 5.248 4.470 0.000 0.000 0.269 25 S C -1.521 173.268 174.600 0.316 0.000 1.153 25 S CA -1.086 57.284 58.200 0.283 0.000 0.835 25 S CB 1.602 64.877 63.200 0.125 0.000 1.122 25 S HN 0.775 nan 8.310 nan 0.000 0.462 26 F N -1.185 118.805 119.950 0.066 0.000 2.773 26 F HA 0.695 5.222 4.527 0.000 0.000 0.314 26 F C -1.362 174.380 175.800 -0.097 0.000 1.160 26 F CA -1.125 56.854 58.000 -0.034 0.000 0.920 26 F CB 0.937 39.883 39.000 -0.089 0.000 1.323 26 F HN 0.655 nan 8.300 nan 0.000 0.457 27 Q N 1.488 121.345 119.800 0.095 0.000 2.235 27 Q HA 0.691 5.031 4.340 0.000 0.000 0.256 27 Q C -1.203 174.732 176.000 -0.110 0.000 0.951 27 Q CA -0.925 54.813 55.803 -0.108 0.000 0.890 27 Q CB 2.985 31.676 28.738 -0.079 0.000 1.279 27 Q HN 0.616 nan 8.270 nan 0.000 0.444 28 I N 1.043 121.344 120.570 -0.448 0.000 2.354 28 I HA 0.245 4.416 4.170 0.000 0.000 0.292 28 I C -0.313 175.533 176.117 -0.452 0.000 0.989 28 I CA -0.314 60.660 61.300 -0.544 0.000 1.188 28 I CB 1.770 39.191 38.000 -0.964 0.000 1.342 28 I HN 0.387 nan 8.210 nan 0.000 0.457 29 S N 7.499 123.040 115.700 -0.265 0.000 2.707 29 S HA 0.708 5.178 4.470 0.000 0.000 0.312 29 S C -0.770 173.765 174.600 -0.109 0.000 1.116 29 S CA -0.644 57.467 58.200 -0.149 0.000 1.078 29 S CB 0.507 63.652 63.200 -0.091 0.000 0.997 29 S HN 0.445 nan 8.310 nan 0.000 0.477 30 L N 2.660 123.844 121.223 -0.066 0.000 2.354 30 L HA 0.946 5.286 4.340 0.000 0.000 0.269 30 L C -0.495 176.373 176.870 -0.004 0.000 1.005 30 L CA -0.458 54.360 54.840 -0.037 0.000 0.819 30 L CB 2.162 44.203 42.059 -0.031 0.000 1.311 30 L HN 0.370 nan 8.230 nan 0.000 0.423 31 S N 1.478 117.183 115.700 0.009 0.000 2.521 31 S HA 0.833 5.303 4.470 0.000 0.000 0.295 31 S C -1.017 173.610 174.600 0.043 0.000 1.098 31 S CA -0.693 57.522 58.200 0.025 0.000 0.999 31 S CB 1.988 65.204 63.200 0.026 0.000 1.034 31 S HN 0.768 nan 8.310 nan 0.000 0.483 32 V N 2.802 122.750 119.914 0.057 0.000 2.808 32 V HA 0.891 5.012 4.120 0.000 0.000 0.308 32 V C -1.087 175.087 176.094 0.133 0.000 1.099 32 V CA -0.262 62.093 62.300 0.092 0.000 0.920 32 V CB 2.054 33.909 31.823 0.053 0.000 1.014 32 V HN 1.125 nan 8.190 nan 0.000 0.425 33 S N 5.174 120.989 115.700 0.191 0.000 2.588 33 S HA 0.641 5.111 4.470 0.000 0.000 0.275 33 S C -1.388 173.400 174.600 0.314 0.000 1.130 33 S CA -0.648 57.680 58.200 0.213 0.000 0.855 33 S CB 1.701 64.977 63.200 0.127 0.000 1.116 33 S HN 1.051 nan 8.310 nan 0.000 0.472 34 Y N 2.541 122.913 120.300 0.121 0.000 2.350 34 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 34 Y C 0.562 176.422 175.900 -0.066 0.000 1.006 34 Y CA -1.060 57.007 58.100 -0.055 0.000 1.166 34 Y CB 0.764 39.151 38.460 -0.121 0.000 1.168 34 Y HN 0.768 nan 8.280 nan 0.000 0.502 35 I N 3.490 123.708 120.570 -0.587 0.000 3.491 35 I HA 0.612 4.782 4.170 0.000 0.000 0.332 35 I C 0.388 176.155 176.117 -0.583 0.000 1.565 35 I CA -0.326 60.718 61.300 -0.425 0.000 1.050 35 I CB 0.020 37.905 38.000 -0.192 0.000 1.348 35 I HN 0.658 nan 8.210 nan 0.000 0.506 36 G N 0.534 108.652 108.800 -1.138 0.000 2.613 36 G HA2 0.371 4.331 3.960 0.000 0.000 0.303 36 G HA3 0.371 4.331 3.960 0.000 0.000 0.303 36 G C 0.349 175.039 174.900 -0.350 0.000 1.312 36 G CA -0.134 44.518 45.100 -0.747 0.000 1.036 36 G HN 0.129 nan 8.290 nan 0.000 0.513 37 S N -0.386 115.231 115.700 -0.138 0.000 2.359 37 S HA -0.097 4.373 4.470 0.000 0.000 0.222 37 S C 1.527 176.159 174.600 0.055 0.000 1.038 37 S CA 0.971 59.155 58.200 -0.027 0.000 1.051 37 S CB -0.299 62.903 63.200 0.002 0.000 0.944 37 S HN 0.495 nan 8.310 nan 0.000 0.433 38 R N 1.460 122.057 120.500 0.162 0.000 2.873 38 R HA -0.005 4.335 4.340 0.000 0.000 0.267 38 R C -1.512 174.944 176.300 0.259 0.000 1.009 38 R CA -0.493 55.728 56.100 0.201 0.000 1.152 38 R CB -0.460 29.957 30.300 0.194 0.000 1.047 38 R HN 0.275 nan 8.270 nan 0.000 0.470 39 P HA -0.038 nan 4.420 nan 0.000 0.217 39 P C -0.249 177.150 177.300 0.166 0.000 1.154 39 P CA 1.315 64.489 63.100 0.124 0.000 0.841 39 P CB 0.376 32.111 31.700 0.059 0.000 0.788 40 A N -0.665 122.177 122.820 0.036 0.000 2.569 40 A HA 0.583 4.903 4.320 0.000 0.000 0.290 40 A C -0.249 176.954 177.584 -0.635 0.000 1.136 40 A CA -0.306 51.639 52.037 -0.152 0.000 0.710 40 A CB 0.958 19.921 19.000 -0.061 0.000 1.303 40 A HN 0.115 nan 8.150 nan 0.000 0.413 41 S N 1.177 116.325 115.700 -0.920 0.000 2.603 41 S HA 0.312 4.782 4.470 0.000 0.000 0.268 41 S C 0.295 174.783 174.600 -0.186 0.000 1.317 41 S CA -0.638 57.156 58.200 -0.677 0.000 1.012 41 S CB 0.253 63.205 63.200 -0.413 0.000 0.926 41 S HN 0.675 nan 8.310 nan 0.000 0.539 42 N N 0.783 119.470 118.700 -0.022 0.000 2.250 42 N HA 0.020 4.760 4.740 0.000 0.000 0.256 42 N C 0.474 176.033 175.510 0.082 0.000 1.302 42 N CA -0.101 53.017 53.050 0.113 0.000 0.894 42 N CB -0.152 38.543 38.487 0.347 0.000 1.067 42 N HN 0.661 nan 8.380 nan 0.000 0.487 43 M N 1.004 120.649 119.600 0.075 0.000 2.255 43 M HA -0.045 4.435 4.480 0.000 0.000 0.356 43 M C -0.414 175.907 176.300 0.035 0.000 1.338 43 M CA 0.312 55.614 55.300 0.003 0.000 0.962 43 M CB -0.506 32.017 32.600 -0.128 0.000 1.877 43 M HN 0.506 nan 8.290 nan 0.000 0.463 44 A N 6.673 129.485 122.820 -0.013 0.000 2.380 44 A HA 0.855 5.175 4.320 0.000 0.000 0.315 44 A C -0.850 176.557 177.584 -0.294 0.000 1.101 44 A CA -0.776 51.195 52.037 -0.109 0.000 0.771 44 A CB 1.210 20.162 19.000 -0.081 0.000 1.287 44 A HN 0.838 nan 8.150 nan 0.000 0.436 45 I N 1.418 121.626 120.570 -0.603 0.000 2.465 45 I HA 0.390 4.560 4.170 0.000 0.000 0.291 45 I C -0.828 174.870 176.117 -0.699 0.000 1.014 45 I CA -0.936 59.912 61.300 -0.754 0.000 1.093 45 I CB 2.063 39.480 38.000 -0.973 0.000 1.267 45 I HN 0.294 nan 8.210 nan 0.000 0.431 46 V N 4.404 124.034 119.914 -0.472 0.000 2.394 46 V HA 0.324 4.444 4.120 0.000 0.000 0.282 46 V C -0.426 175.533 176.094 -0.225 0.000 1.031 46 V CA -0.347 61.773 62.300 -0.300 0.000 0.881 46 V CB 1.561 33.265 31.823 -0.199 0.000 0.982 46 V HN 0.657 nan 8.190 nan 0.000 0.451 47 D N 4.215 124.559 120.400 -0.094 0.000 2.549 47 D HA 0.408 5.048 4.640 0.000 0.000 0.251 47 D C -1.094 175.271 176.300 0.109 0.000 1.153 47 D CA -0.247 53.769 54.000 0.027 0.000 0.861 47 D CB 2.094 42.962 40.800 0.113 0.000 1.207 47 D HN 0.264 nan 8.370 nan 0.000 0.543 48 V N 4.545 124.537 119.914 0.129 0.000 2.334 48 V HA 0.289 4.409 4.120 0.000 0.000 0.281 48 V C 0.380 176.553 176.094 0.131 0.000 1.016 48 V CA -0.923 61.477 62.300 0.166 0.000 0.832 48 V CB 1.308 33.264 31.823 0.221 0.000 0.999 48 V HN 0.430 nan 8.190 nan 0.000 0.439 49 K N 5.336 125.782 120.400 0.076 0.000 2.218 49 K HA 0.462 4.782 4.320 0.000 0.000 0.276 49 K C -0.014 176.604 176.600 0.031 0.000 1.022 49 K CA -0.462 55.711 56.287 -0.191 0.000 0.946 49 K CB 0.724 33.096 32.500 -0.214 0.000 1.000 49 K HN 0.466 nan 8.250 nan 0.000 0.468 50 M N 3.539 123.124 119.600 -0.025 0.000 2.233 50 M HA 0.127 4.608 4.480 0.000 0.000 0.350 50 M C -0.339 176.003 176.300 0.071 0.000 1.176 50 M CA -0.518 54.849 55.300 0.112 0.000 1.150 50 M CB 1.107 33.774 32.600 0.112 0.000 1.530 50 M HN 0.402 nan 8.290 nan 0.000 0.459 51 V N 2.725 122.697 119.914 0.097 0.000 2.872 51 V HA -0.026 4.094 4.120 0.000 0.000 0.307 51 V C 0.750 176.969 176.094 0.209 0.000 1.072 51 V CA -0.086 62.245 62.300 0.052 0.000 1.148 51 V CB 0.688 32.499 31.823 -0.020 0.000 0.954 51 V HN 0.952 nan 8.190 nan 0.000 0.490 52 S N 3.310 119.098 115.700 0.148 0.000 2.563 52 S HA 0.340 4.810 4.470 0.000 0.000 0.294 52 S C 1.290 176.021 174.600 0.218 0.000 1.279 52 S CA 0.475 58.761 58.200 0.143 0.000 1.069 52 S CB 0.334 63.583 63.200 0.082 0.000 0.828 52 S HN 1.571 nan 8.310 nan 0.000 0.497 53 G N 1.963 110.835 108.800 0.120 0.000 2.217 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 53 G C -0.082 174.752 174.900 -0.110 0.000 0.990 53 G CA -0.302 44.794 45.100 -0.006 0.000 0.627 53 G HN 0.554 nan 8.290 nan 0.000 0.522 54 F N 1.481 121.455 119.950 0.040 0.000 2.432 54 F HA 0.781 5.308 4.527 0.000 0.000 0.329 54 F C 0.910 176.718 175.800 0.013 0.000 1.076 54 F CA -0.604 57.411 58.000 0.024 0.000 1.018 54 F CB 1.365 40.384 39.000 0.032 0.000 1.201 54 F HN 0.292 nan 8.300 nan 0.000 0.489 55 I N 0.320 120.991 120.570 0.169 0.000 2.934 55 I HA 0.666 4.837 4.170 0.000 0.000 0.306 55 I C -2.973 173.211 176.117 0.113 0.000 1.110 55 I CA -2.793 58.574 61.300 0.112 0.000 1.019 55 I CB 2.484 40.517 38.000 0.055 0.000 1.227 55 I HN 0.193 nan 8.210 nan 0.000 0.434 56 P HA 0.170 nan 4.420 nan 0.000 0.277 56 P C -0.738 176.610 177.300 0.080 0.000 1.240 56 P CA -0.384 62.796 63.100 0.133 0.000 0.798 56 P CB 1.143 32.904 31.700 0.101 0.000 0.979 57 L N 3.474 124.751 121.223 0.090 0.000 2.385 57 L HA 0.157 4.497 4.340 0.000 0.000 0.285 57 L C 1.363 178.258 176.870 0.042 0.000 1.125 57 L CA 0.264 55.136 54.840 0.054 0.000 0.890 57 L CB -0.665 41.424 42.059 0.050 0.000 1.251 57 L HN 0.273 nan 8.230 nan 0.000 0.445 58 K N 3.986 124.397 120.400 0.017 0.000 2.074 58 K HA -0.139 4.181 4.320 0.000 0.000 0.209 58 K C -0.772 175.822 176.600 -0.009 0.000 1.048 58 K CA 1.927 58.209 56.287 -0.008 0.000 0.926 58 K CB -0.906 31.589 32.500 -0.009 0.000 0.713 58 K HN 0.550 nan 8.250 nan 0.000 0.444 59 P HA -0.169 nan 4.420 nan 0.000 0.219 59 P C 1.156 178.462 177.300 0.011 0.000 1.146 59 P CA 1.565 64.667 63.100 0.004 0.000 0.808 59 P CB -0.138 31.567 31.700 0.009 0.000 0.779 60 T N -4.480 110.093 114.554 0.031 0.000 3.055 60 T HA -0.011 4.339 4.350 0.000 0.000 0.265 60 T C 1.682 176.407 174.700 0.042 0.000 1.111 60 T CA 0.577 62.712 62.100 0.058 0.000 1.118 60 T CB -1.174 67.758 68.868 0.107 0.000 0.909 60 T HN -0.113 nan 8.240 nan 0.000 0.501 61 V N 1.303 121.196 119.914 -0.035 0.000 2.346 61 V HA -0.020 4.100 4.120 0.000 0.000 0.244 61 V C 2.869 178.907 176.094 -0.094 0.000 1.037 61 V CA 1.211 63.413 62.300 -0.163 0.000 1.029 61 V CB -0.442 31.221 31.823 -0.267 0.000 0.663 61 V HN 0.308 nan 8.190 nan 0.000 0.454 62 K N -0.120 120.247 120.400 -0.055 0.000 2.147 62 K HA -0.039 4.281 4.320 0.000 0.000 0.205 62 K C 2.049 178.637 176.600 -0.021 0.000 1.049 62 K CA 1.398 57.663 56.287 -0.036 0.000 0.936 62 K CB -0.489 31.996 32.500 -0.025 0.000 0.722 62 K HN 0.436 nan 8.250 nan 0.000 0.446 63 M N 0.514 120.108 119.600 -0.010 0.000 2.346 63 M HA -0.148 4.332 4.480 0.000 0.000 0.263 63 M C 1.801 178.103 176.300 0.003 0.000 1.064 63 M CA 1.175 56.477 55.300 0.002 0.000 1.083 63 M CB -0.313 32.297 32.600 0.016 0.000 1.399 63 M HN 0.030 nan 8.290 nan 0.000 0.435 64 L N -0.412 120.807 121.223 -0.006 0.000 2.376 64 L HA -0.094 4.246 4.340 0.000 0.000 0.219 64 L C 0.637 177.504 176.870 -0.005 0.000 1.133 64 L CA 0.529 55.368 54.840 -0.002 0.000 0.816 64 L CB -0.558 41.491 42.059 -0.017 0.000 0.933 64 L HN 0.251 nan 8.230 nan 0.000 0.449 65 E N 2.323 122.516 120.200 -0.011 0.000 1.999 65 E HA 0.187 4.537 4.350 0.000 0.000 0.296 65 E C -0.307 176.289 176.600 -0.006 0.000 1.187 65 E CA 0.079 56.474 56.400 -0.009 0.000 1.229 65 E CB 0.032 29.724 29.700 -0.015 0.000 1.131 65 E HN 0.211 nan 8.360 nan 0.000 0.478 66 R N 1.193 121.692 120.500 -0.002 0.000 3.179 66 R HA 0.107 4.447 4.340 0.000 0.000 0.288 66 R C -1.171 175.131 176.300 0.003 0.000 1.263 66 R CA -0.109 55.991 56.100 -0.001 0.000 1.013 66 R CB 0.928 31.227 30.300 -0.000 0.000 1.379 66 R HN 0.374 nan 8.270 nan 0.000 0.367 67 S N 1.058 116.760 115.700 0.004 0.000 3.860 67 S HA -0.047 4.423 4.470 0.000 0.000 0.270 67 S C -0.614 173.990 174.600 0.007 0.000 1.162 67 S CA -0.217 57.987 58.200 0.007 0.000 1.725 67 S CB -0.480 62.726 63.200 0.011 0.000 1.541 67 S HN 0.563 nan 8.310 nan 0.000 0.281 68 N N 1.179 119.886 118.700 0.011 0.000 2.515 68 N HA 0.125 4.865 4.740 0.000 0.000 0.185 68 N C 0.197 175.712 175.510 0.009 0.000 1.109 68 N CA 0.660 53.718 53.050 0.012 0.000 0.903 68 N CB -0.250 38.249 38.487 0.019 0.000 0.969 68 N HN 0.309 nan 8.380 nan 0.000 0.450 69 V N 1.920 121.839 119.914 0.008 0.000 2.352 69 V HA 0.038 4.158 4.120 0.000 0.000 0.253 69 V C 1.385 177.484 176.094 0.009 0.000 1.083 69 V CA -0.034 62.272 62.300 0.010 0.000 0.993 69 V CB 0.212 32.038 31.823 0.004 0.000 1.111 69 V HN 0.306 nan 8.190 nan 0.000 0.490 70 S N 4.880 120.588 115.700 0.014 0.000 2.470 70 S HA 0.085 4.555 4.470 0.000 0.000 0.225 70 S C 0.749 175.338 174.600 -0.019 0.000 1.006 70 S CA 0.171 58.365 58.200 -0.009 0.000 0.934 70 S CB 0.155 63.340 63.200 -0.024 0.000 0.778 70 S HN 0.866 nan 8.310 nan 0.000 0.517 71 R N -0.336 120.182 120.500 0.030 0.000 2.828 71 R HA 0.345 4.685 4.340 0.000 0.000 0.280 71 R C -1.941 174.447 176.300 0.147 0.000 1.020 71 R CA -0.238 55.874 56.100 0.020 0.000 0.855 71 R CB 0.267 30.501 30.300 -0.110 0.000 1.278 71 R HN 0.225 nan 8.270 nan 0.000 0.495 72 T N -1.142 113.464 114.554 0.086 0.000 2.906 72 T HA 0.657 5.007 4.350 0.000 0.000 0.295 72 T C -0.807 173.942 174.700 0.081 0.000 1.061 72 T CA -0.854 61.296 62.100 0.082 0.000 1.000 72 T CB 2.348 71.193 68.868 -0.038 0.000 1.103 72 T HN 0.614 nan 8.240 nan 0.000 0.486 73 E N 0.625 120.878 120.200 0.087 0.000 2.356 73 E HA 0.571 4.921 4.350 0.000 0.000 0.275 73 E C -1.461 175.144 176.600 0.007 0.000 0.904 73 E CA -1.109 55.329 56.400 0.064 0.000 0.757 73 E CB 2.924 32.711 29.700 0.145 0.000 1.232 73 E HN 0.471 nan 8.360 nan 0.000 0.442 74 V N 1.956 121.870 119.914 0.000 0.000 2.357 74 V HA 0.515 4.635 4.120 0.000 0.000 0.284 74 V C -0.544 175.569 176.094 0.031 0.000 1.018 74 V CA -0.313 61.987 62.300 -0.000 0.000 0.841 74 V CB 1.317 33.129 31.823 -0.017 0.000 0.991 74 V HN 0.603 nan 8.190 nan 0.000 0.437 75 S N 4.774 120.509 115.700 0.059 0.000 2.592 75 S HA 0.392 4.862 4.470 0.000 0.000 0.275 75 S C -0.040 174.620 174.600 0.100 0.000 1.169 75 S CA -0.651 57.587 58.200 0.063 0.000 0.958 75 S CB 0.858 64.088 63.200 0.051 0.000 1.095 75 S HN 0.809 nan 8.310 nan 0.000 0.471 76 N N 3.090 121.842 118.700 0.087 0.000 2.716 76 N HA -0.198 4.542 4.740 0.000 0.000 0.250 76 N C 0.117 175.749 175.510 0.204 0.000 1.033 76 N CA 1.381 54.501 53.050 0.117 0.000 0.727 76 N CB -1.450 37.093 38.487 0.093 0.000 0.950 76 N HN 0.933 nan 8.380 nan 0.000 0.541 77 N N -0.695 118.091 118.700 0.144 0.000 2.747 77 N HA -0.210 4.530 4.740 0.000 0.000 0.249 77 N C -1.103 174.437 175.510 0.051 0.000 1.107 77 N CA 1.224 54.331 53.050 0.096 0.000 0.707 77 N CB -1.047 37.476 38.487 0.059 0.000 1.054 77 N HN 0.641 nan 8.380 nan 0.000 0.555 78 H N -1.458 117.638 119.070 0.043 0.000 2.573 78 H HA 0.515 5.071 4.556 0.000 0.000 0.351 78 H C -0.276 175.055 175.328 0.005 0.000 1.163 78 H CA -0.842 55.230 56.048 0.041 0.000 1.205 78 H CB 1.614 31.393 29.762 0.028 0.000 1.605 78 H HN -0.162 nan 8.280 nan 0.000 0.525 79 V N 4.273 124.241 119.914 0.091 0.000 2.394 79 V HA 0.216 4.337 4.120 0.000 0.000 0.282 79 V C 0.006 176.062 176.094 -0.064 0.000 1.031 79 V CA -0.503 61.761 62.300 -0.061 0.000 0.881 79 V CB 1.147 32.802 31.823 -0.280 0.000 0.982 79 V HN 0.399 nan 8.190 nan 0.000 0.451 80 L N 6.510 127.677 121.223 -0.094 0.000 2.333 80 L HA 0.650 4.990 4.340 0.000 0.000 0.280 80 L C -0.749 175.977 176.870 -0.240 0.000 1.004 80 L CA -0.386 54.341 54.840 -0.187 0.000 0.820 80 L CB 1.856 43.811 42.059 -0.174 0.000 1.247 80 L HN 0.468 nan 8.230 nan 0.000 0.416 81 I N 2.844 123.209 120.570 -0.342 0.000 2.410 81 I HA 0.297 4.467 4.170 0.000 0.000 0.286 81 I C -1.032 174.870 176.117 -0.358 0.000 1.009 81 I CA -0.450 60.707 61.300 -0.238 0.000 1.111 81 I CB 1.250 39.154 38.000 -0.160 0.000 1.262 81 I HN 0.346 nan 8.210 nan 0.000 0.443 82 Y N 6.592 126.825 120.300 -0.111 0.000 2.383 82 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 82 Y C -0.116 175.725 175.900 -0.098 0.000 0.986 82 Y CA -0.605 57.424 58.100 -0.117 0.000 1.175 82 Y CB 0.655 39.049 38.460 -0.111 0.000 1.152 82 Y HN 0.311 nan 8.280 nan 0.000 0.511 83 L N 3.604 124.827 121.223 0.001 0.000 2.307 83 L HA 0.376 4.716 4.340 0.000 0.000 0.284 83 L C 0.578 177.452 176.870 0.006 0.000 1.023 83 L CA -0.683 54.156 54.840 -0.001 0.000 0.810 83 L CB 1.457 43.503 42.059 -0.020 0.000 1.231 83 L HN 0.628 nan 8.230 nan 0.000 0.423 84 D N 1.914 122.318 120.400 0.007 0.000 2.144 84 D HA -0.070 4.570 4.640 0.000 0.000 0.200 84 D C 0.459 176.763 176.300 0.006 0.000 0.978 84 D CA 1.436 55.435 54.000 -0.002 0.000 0.833 84 D CB 0.374 41.172 40.800 -0.005 0.000 0.961 84 D HN 0.548 nan 8.370 nan 0.000 0.470 85 K N -0.660 119.748 120.400 0.014 0.000 2.555 85 K HA 0.519 4.839 4.320 0.000 0.000 0.279 85 K C -1.500 175.123 176.600 0.039 0.000 0.986 85 K CA -0.771 55.526 56.287 0.016 0.000 0.880 85 K CB 2.302 34.804 32.500 0.004 0.000 1.474 85 K HN -0.231 nan 8.250 nan 0.000 0.433 86 V N 0.987 120.929 119.914 0.047 0.000 2.638 86 V HA 0.475 4.595 4.120 0.000 0.000 0.306 86 V C -0.014 176.151 176.094 0.118 0.000 1.052 86 V CA -0.426 61.947 62.300 0.122 0.000 0.885 86 V CB 1.586 33.576 31.823 0.278 0.000 0.999 86 V HN 1.108 nan 8.190 nan 0.000 0.424 87 T N -0.354 114.286 114.554 0.144 0.000 2.718 87 T HA 0.301 4.651 4.350 0.000 0.000 0.267 87 T C 1.030 175.831 174.700 0.169 0.000 0.957 87 T CA -0.117 62.078 62.100 0.158 0.000 1.025 87 T CB 1.139 70.064 68.868 0.094 0.000 1.355 87 T HN 0.589 nan 8.240 nan 0.000 0.572 88 N N 0.024 118.797 118.700 0.122 0.000 2.520 88 N HA -0.065 4.675 4.740 0.000 0.000 0.185 88 N C -0.038 175.514 175.510 0.069 0.000 1.068 88 N CA 0.471 53.569 53.050 0.080 0.000 0.911 88 N CB -0.309 38.206 38.487 0.047 0.000 0.961 88 N HN 0.466 nan 8.380 nan 0.000 0.446 89 E N 1.151 121.394 120.200 0.071 0.000 2.283 89 E HA 0.228 4.578 4.350 0.000 0.000 0.278 89 E C -0.536 176.104 176.600 0.067 0.000 1.027 89 E CA -0.237 56.197 56.400 0.057 0.000 0.843 89 E CB 1.240 30.967 29.700 0.046 0.000 1.062 89 E HN 0.038 nan 8.360 nan 0.000 0.401 90 T N 3.302 117.890 114.554 0.057 0.000 2.779 90 T HA 0.202 4.552 4.350 0.000 0.000 0.296 90 T C 0.013 174.744 174.700 0.051 0.000 0.938 90 T CA -0.283 61.852 62.100 0.059 0.000 1.119 90 T CB 0.037 68.933 68.868 0.046 0.000 0.891 90 T HN 0.160 nan 8.240 nan 0.000 0.526 91 L N 4.560 125.816 121.223 0.056 0.000 2.295 91 L HA 0.536 4.876 4.340 0.000 0.000 0.285 91 L C -0.036 176.855 176.870 0.034 0.000 1.035 91 L CA 0.082 54.947 54.840 0.042 0.000 0.806 91 L CB 1.458 43.542 42.059 0.041 0.000 1.214 91 L HN 0.518 nan 8.230 nan 0.000 0.426 92 T N 6.444 121.015 114.554 0.028 0.000 2.794 92 T HA 0.645 4.995 4.350 0.000 0.000 0.280 92 T C -0.551 174.166 174.700 0.027 0.000 0.987 92 T CA -0.285 61.829 62.100 0.023 0.000 0.993 92 T CB 0.834 69.712 68.868 0.017 0.000 0.939 92 T HN 0.460 nan 8.240 nan 0.000 0.449 93 L N 2.987 124.231 121.223 0.034 0.000 2.409 93 L HA 0.594 4.934 4.340 0.000 0.000 0.272 93 L C -0.243 176.676 176.870 0.083 0.000 0.980 93 L CA -0.748 54.130 54.840 0.064 0.000 0.826 93 L CB 2.243 44.347 42.059 0.074 0.000 1.268 93 L HN 0.591 nan 8.230 nan 0.000 0.407 94 T N 3.048 117.660 114.554 0.097 0.000 2.881 94 T HA 0.764 5.114 4.350 0.000 0.000 0.290 94 T C -0.819 173.961 174.700 0.134 0.000 1.000 94 T CA -0.447 61.675 62.100 0.037 0.000 0.978 94 T CB 1.508 70.370 68.868 -0.011 0.000 0.997 94 T HN 0.408 nan 8.240 nan 0.000 0.443 95 F N -0.949 118.965 119.950 -0.060 0.000 2.715 95 F HA 0.844 5.371 4.527 0.000 0.000 0.318 95 F C -0.672 175.080 175.800 -0.080 0.000 1.141 95 F CA -1.181 56.783 58.000 -0.059 0.000 0.950 95 F CB 0.767 39.731 39.000 -0.059 0.000 1.374 95 F HN 0.321 nan 8.300 nan 0.000 0.477 96 T N 1.938 116.552 114.554 0.100 0.000 2.859 96 T HA 0.657 5.007 4.350 0.000 0.000 0.281 96 T C -0.560 174.124 174.700 -0.027 0.000 1.005 96 T CA -0.521 61.545 62.100 -0.057 0.000 1.025 96 T CB 1.560 70.428 68.868 -0.000 0.000 0.977 96 T HN 0.911 nan 8.240 nan 0.000 0.458 97 V N 1.204 120.973 119.914 -0.242 0.000 2.960 97 V HA 0.846 4.967 4.120 0.000 0.000 0.315 97 V C -1.228 174.828 176.094 -0.063 0.000 1.087 97 V CA -1.187 61.015 62.300 -0.164 0.000 0.982 97 V CB 1.565 33.191 31.823 -0.327 0.000 1.039 97 V HN 0.781 nan 8.190 nan 0.000 0.437 98 L N 2.081 123.379 121.223 0.124 0.000 2.408 98 L HA 0.569 4.909 4.340 0.000 0.000 0.268 98 L C -0.309 176.529 176.870 -0.052 0.000 0.986 98 L CA -0.537 54.360 54.840 0.094 0.000 0.820 98 L CB 2.030 44.103 42.059 0.023 0.000 1.303 98 L HN 0.832 nan 8.230 nan 0.000 0.411 99 Q N 1.698 121.289 119.800 -0.349 0.000 2.307 99 Q HA -0.019 4.321 4.340 0.000 0.000 0.261 99 Q C 0.043 175.827 176.000 -0.360 0.000 1.051 99 Q CA -0.051 55.241 55.803 -0.852 0.000 0.911 99 Q CB 1.053 29.288 28.738 -0.837 0.000 1.227 99 Q HN 0.619 nan 8.270 nan 0.000 0.418 100 D N 3.633 123.861 120.400 -0.286 0.000 2.146 100 D HA 0.008 4.649 4.640 0.000 0.000 0.209 100 D C 0.107 176.328 176.300 -0.131 0.000 0.973 100 D CA 0.985 54.899 54.000 -0.144 0.000 0.860 100 D CB 0.474 41.223 40.800 -0.085 0.000 1.015 100 D HN 0.492 nan 8.370 nan 0.000 0.465 101 I N 1.328 121.811 120.570 -0.144 0.000 2.465 101 I HA 0.310 4.480 4.170 0.000 0.000 0.291 101 I C -2.421 173.623 176.117 -0.121 0.000 1.014 101 I CA -2.491 58.748 61.300 -0.100 0.000 1.093 101 I CB 1.460 39.426 38.000 -0.057 0.000 1.267 101 I HN -0.166 nan 8.210 nan 0.000 0.431 102 P HA 0.247 nan 4.420 nan 0.000 0.276 102 P C -0.528 176.764 177.300 -0.015 0.000 1.243 102 P CA -0.150 62.918 63.100 -0.053 0.000 0.768 102 P CB 0.899 32.588 31.700 -0.019 0.000 0.856 103 V N 4.663 124.585 119.914 0.013 0.000 2.555 103 V HA 0.367 4.487 4.120 0.000 0.000 0.302 103 V C 0.741 176.863 176.094 0.046 0.000 1.038 103 V CA -0.888 61.431 62.300 0.031 0.000 0.887 103 V CB 1.870 33.718 31.823 0.042 0.000 0.991 103 V HN 0.474 nan 8.190 nan 0.000 0.434 104 R N 3.012 123.532 120.500 0.033 0.000 2.491 104 R HA 0.138 4.478 4.340 0.000 0.000 0.283 104 R C -0.617 175.701 176.300 0.029 0.000 1.072 104 R CA 0.118 56.237 56.100 0.032 0.000 1.048 104 R CB 0.166 30.479 30.300 0.022 0.000 0.983 104 R HN 0.883 nan 8.270 nan 0.000 0.450 105 D N 2.976 123.393 120.400 0.028 0.000 3.908 105 D HA -0.203 4.437 4.640 0.000 0.000 0.237 105 D C -0.676 175.634 176.300 0.016 0.000 1.091 105 D CA 0.705 54.715 54.000 0.017 0.000 1.147 105 D CB -0.384 40.422 40.800 0.009 0.000 0.857 105 D HN 0.448 nan 8.370 nan 0.000 0.410 106 L N 1.947 123.180 121.223 0.016 0.000 2.290 106 L HA 0.237 4.577 4.340 0.000 0.000 0.284 106 L C 1.267 178.117 176.870 -0.033 0.000 1.078 106 L CA 0.008 54.854 54.840 0.010 0.000 0.815 106 L CB 0.788 42.864 42.059 0.029 0.000 1.162 106 L HN -0.029 nan 8.230 nan 0.000 0.435 107 K N 3.635 124.009 120.400 -0.044 0.000 2.185 107 K HA 0.544 4.864 4.320 0.000 0.000 0.240 107 K C -2.352 174.175 176.600 -0.122 0.000 0.983 107 K CA -1.848 54.399 56.287 -0.068 0.000 0.873 107 K CB 0.950 33.422 32.500 -0.046 0.000 1.118 107 K HN 0.260 nan 8.250 nan 0.000 0.441 108 P HA 0.048 nan 4.420 nan 0.000 0.269 108 P C -1.343 175.807 177.300 -0.250 0.000 1.215 108 P CA -0.172 62.799 63.100 -0.216 0.000 0.780 108 P CB 0.665 32.281 31.700 -0.140 0.000 0.898 109 A N 2.387 124.939 122.820 -0.447 0.000 2.356 109 A HA 0.647 4.967 4.320 0.000 0.000 0.323 109 A C -0.558 176.924 177.584 -0.171 0.000 1.119 109 A CA -0.651 51.179 52.037 -0.346 0.000 0.790 109 A CB 0.716 19.436 19.000 -0.465 0.000 1.273 109 A HN 0.384 nan 8.150 nan 0.000 0.452 110 I N 1.704 122.264 120.570 -0.018 0.000 2.396 110 I HA 0.342 4.512 4.170 0.000 0.000 0.292 110 I C -0.215 175.996 176.117 0.157 0.000 0.999 110 I CA -0.231 61.111 61.300 0.070 0.000 1.310 110 I CB 1.084 39.114 38.000 0.049 0.000 1.404 110 I HN 0.265 nan 8.210 nan 0.000 0.496 111 V N 7.195 127.209 119.914 0.166 0.000 2.513 111 V HA 0.447 4.567 4.120 0.000 0.000 0.299 111 V C -0.012 176.122 176.094 0.067 0.000 1.035 111 V CA -0.865 61.514 62.300 0.132 0.000 0.889 111 V CB 2.006 33.897 31.823 0.114 0.000 0.988 111 V HN 0.673 nan 8.190 nan 0.000 0.440 112 K N 2.863 123.295 120.400 0.053 0.000 2.328 112 K HA 0.831 5.152 4.320 0.000 0.000 0.246 112 K C -1.402 175.175 176.600 -0.038 0.000 0.955 112 K CA -0.827 55.480 56.287 0.034 0.000 0.817 112 K CB 2.870 35.438 32.500 0.114 0.000 1.208 112 K HN 0.418 nan 8.250 nan 0.000 0.432 113 V N 3.444 123.290 119.914 -0.112 0.000 2.709 113 V HA 0.685 4.805 4.120 0.000 0.000 0.308 113 V C -2.007 173.912 176.094 -0.291 0.000 1.062 113 V CA -0.398 61.692 62.300 -0.351 0.000 0.901 113 V CB 1.155 32.632 31.823 -0.576 0.000 1.003 113 V HN 0.770 nan 8.190 nan 0.000 0.425 114 Y N 1.765 121.862 120.300 -0.337 0.000 2.571 114 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 114 Y C -0.701 175.221 175.900 0.035 0.000 1.076 114 Y CA -1.462 56.598 58.100 -0.067 0.000 1.029 114 Y CB 1.006 39.485 38.460 0.031 0.000 1.308 114 Y HN 0.659 nan 8.280 nan 0.000 0.461 115 D N 0.965 121.638 120.400 0.455 0.000 2.414 115 D HA -0.012 4.628 4.640 0.000 0.000 0.242 115 D C 0.399 176.862 176.300 0.272 0.000 1.129 115 D CA 0.165 54.386 54.000 0.368 0.000 0.885 115 D CB 0.576 41.612 40.800 0.393 0.000 1.198 115 D HN 0.668 nan 8.370 nan 0.000 0.437 116 Y N 2.757 123.044 120.300 -0.023 0.000 2.421 116 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 116 Y C 0.364 176.076 175.900 -0.314 0.000 1.136 116 Y CA 1.524 59.491 58.100 -0.222 0.000 1.255 116 Y CB 0.094 38.271 38.460 -0.473 0.000 0.991 116 Y HN 0.582 nan 8.280 nan 0.000 0.552 117 Y N -1.409 119.003 120.300 0.187 0.000 2.664 117 Y HA 0.205 4.755 4.550 0.000 0.000 0.278 117 Y C 0.583 176.539 175.900 0.094 0.000 1.130 117 Y CA -0.353 57.808 58.100 0.101 0.000 1.260 117 Y CB -0.133 38.412 38.460 0.141 0.000 1.369 117 Y HN -0.263 nan 8.280 nan 0.000 0.499 118 E N 1.674 122.050 120.200 0.295 0.000 2.003 118 E HA 0.077 4.427 4.350 0.000 0.000 0.279 118 E C 1.032 177.770 176.600 0.230 0.000 1.132 118 E CA 0.307 56.845 56.400 0.231 0.000 0.888 118 E CB 0.903 30.733 29.700 0.218 0.000 1.056 118 E HN 0.430 nan 8.360 nan 0.000 0.399 119 T N -0.887 113.773 114.554 0.178 0.000 3.051 119 T HA -0.142 4.208 4.350 0.000 0.000 0.269 119 T C 0.811 175.693 174.700 0.303 0.000 1.127 119 T CA 0.833 63.037 62.100 0.173 0.000 1.107 119 T CB 0.046 68.962 68.868 0.080 0.000 0.898 119 T HN 0.297 nan 8.240 nan 0.000 0.517 120 D N 0.869 121.439 120.400 0.282 0.000 2.349 120 D HA -0.035 4.606 4.640 0.000 0.000 0.215 120 D C 0.425 176.868 176.300 0.238 0.000 1.016 120 D CA 0.095 54.275 54.000 0.300 0.000 0.870 120 D CB -0.159 40.741 40.800 0.166 0.000 0.917 120 D HN 0.514 nan 8.370 nan 0.000 0.524 121 E N 0.625 121.027 120.200 0.336 0.000 2.070 121 E HA 0.391 4.741 4.350 0.000 0.000 0.261 121 E C -0.772 176.195 176.600 0.611 0.000 0.926 121 E CA -0.504 56.092 56.400 0.327 0.000 0.760 121 E CB 0.531 30.421 29.700 0.317 0.000 1.133 121 E HN 0.251 nan 8.360 nan 0.000 0.420 122 F N 0.125 120.326 119.950 0.418 0.000 2.686 122 F HA 0.831 5.358 4.527 0.000 0.000 0.311 122 F C -1.424 174.385 175.800 0.014 0.000 1.128 122 F CA -1.267 56.885 58.000 0.254 0.000 0.946 122 F CB 1.095 40.152 39.000 0.096 0.000 1.336 122 F HN 0.212 nan 8.300 nan 0.000 0.457 123 A N 0.968 123.728 122.820 -0.100 0.000 2.515 123 A HA 0.911 5.231 4.320 0.000 0.000 0.296 123 A C -1.358 175.925 177.584 -0.503 0.000 1.094 123 A CA -0.371 51.153 52.037 -0.856 0.000 0.718 123 A CB 1.769 20.532 19.000 -0.396 0.000 1.307 123 A HN 2.135 nan 8.150 nan 0.000 0.408 124 V N -2.022 117.512 119.914 -0.634 0.000 2.876 124 V HA 1.021 5.141 4.120 0.000 0.000 0.312 124 V C -0.308 175.797 176.094 0.018 0.000 1.085 124 V CA -0.097 62.120 62.300 -0.137 0.000 0.945 124 V CB 1.184 33.000 31.823 -0.013 0.000 1.017 124 V HN 2.404 nan 8.190 nan 0.000 0.428 125 A N 2.836 125.694 122.820 0.063 0.000 2.587 125 A HA 0.868 5.188 4.320 0.000 0.000 0.293 125 A C -0.820 176.834 177.584 0.117 0.000 1.087 125 A CA -0.776 51.324 52.037 0.106 0.000 0.692 125 A CB 1.861 20.921 19.000 0.100 0.000 1.291 125 A HN 0.944 nan 8.150 nan 0.000 0.407 126 E N -0.420 119.848 120.200 0.113 0.000 2.235 126 E HA 0.636 4.986 4.350 0.000 0.000 0.265 126 E C -1.586 175.112 176.600 0.163 0.000 0.940 126 E CA -0.478 55.979 56.400 0.094 0.000 0.819 126 E CB 2.160 31.879 29.700 0.031 0.000 1.206 126 E HN 0.667 nan 8.360 nan 0.000 0.409 127 Y N -2.188 118.096 120.300 -0.028 0.000 2.625 127 Y HA 0.672 5.222 4.550 0.001 0.000 0.338 127 Y C -1.137 174.708 175.900 -0.092 0.000 1.123 127 Y CA -0.910 57.153 58.100 -0.061 0.000 1.046 127 Y CB 1.362 39.788 38.460 -0.057 0.000 1.299 127 Y HN 0.272 nan 8.280 nan 0.000 0.464 128 S N 0.833 116.425 115.700 -0.180 0.000 2.570 128 S HA 0.833 5.303 4.470 0.000 0.000 0.286 128 S C -0.707 173.664 174.600 -0.382 0.000 1.099 128 S CA -0.521 57.491 58.200 -0.313 0.000 0.913 128 S CB 1.660 64.734 63.200 -0.211 0.000 1.085 128 S HN 1.063 nan 8.310 nan 0.000 0.480 129 A N 2.794 125.338 122.820 -0.460 0.000 2.511 129 A HA 0.371 4.691 4.320 0.000 0.000 0.242 129 A C -1.638 175.606 177.584 -0.566 0.000 1.069 129 A CA -0.830 50.748 52.037 -0.765 0.000 0.763 129 A CB -0.445 18.293 19.000 -0.436 0.000 1.001 129 A HN 0.552 nan 8.150 nan 0.000 0.498 130 P HA -0.099 nan 4.420 nan 0.000 0.218 130 P C 0.650 177.782 177.300 -0.280 0.000 1.146 130 P CA 1.298 64.164 63.100 -0.389 0.000 0.813 130 P CB 0.009 31.505 31.700 -0.340 0.000 0.778 131 c N -1.005 117.419 118.600 -0.292 0.000 2.778 131 c HA 0.254 4.824 4.570 0.000 0.000 0.294 131 c C 1.312 175.309 174.090 -0.155 0.000 1.331 131 c CA -0.437 55.727 56.329 -0.277 0.000 1.741 131 c CB -1.778 40.385 42.510 -0.578 0.000 2.106 131 c HN 0.235 nan 8.230 nan 0.000 0.603 132 S N 0.000 115.617 115.700 -0.138 0.000 2.498 132 S HA 0.000 4.470 4.470 0.000 0.000 0.327 132 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 132 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517