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 1ooh_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMTMEQFLT SLDMIRSGcA PKFKLKTEDL DRLRVGDFNF PPSQDLMcYT DATA SEQUENCE KcVSLMAGTV NKKGEFNAPK ALAQLPHLVP PEMMEMSRKS VEAcRDTHKQ DATA SEQUENCE FKEScERVYQ TAKcFSENAD GQFMWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.225 174.600 -0.625 0.000 1.055 -1 S CA 0.000 58.039 58.200 -0.269 0.000 1.107 -1 S CB 0.000 63.037 63.200 -0.272 0.000 0.593 0 H N 1.600 120.614 119.070 -0.093 0.000 2.980 0 H HA 0.786 5.344 4.556 0.002 0.000 0.367 0 H C -0.436 174.866 175.328 -0.044 0.000 1.206 0 H CA -0.739 55.255 56.048 -0.090 0.000 1.126 0 H CB 1.500 31.217 29.762 -0.074 0.000 1.838 0 H HN 0.505 nan 8.280 nan 0.000 0.552 1 M N -0.108 119.551 119.600 0.098 0.000 2.528 1 M HA 0.604 5.085 4.480 0.002 0.000 0.321 1 M C -0.528 175.815 176.300 0.072 0.000 1.153 1 M CA -0.886 54.461 55.300 0.078 0.000 0.951 1 M CB 2.185 34.839 32.600 0.089 0.000 1.705 1 M HN 0.658 nan 8.290 nan 0.000 0.451 2 T N -0.458 114.135 114.554 0.066 0.000 2.816 2 T HA 0.296 4.647 4.350 0.002 0.000 0.282 2 T C 0.731 175.480 174.700 0.082 0.000 0.993 2 T CA -0.702 61.429 62.100 0.052 0.000 0.994 2 T CB 1.054 69.947 68.868 0.041 0.000 1.025 2 T HN 0.876 nan 8.240 nan 0.000 0.529 3 M N 0.208 119.846 119.600 0.065 0.000 2.159 3 M HA 0.003 4.484 4.480 0.002 0.000 0.263 3 M C 2.192 178.578 176.300 0.143 0.000 1.063 3 M CA 1.690 57.054 55.300 0.107 0.000 1.110 3 M CB -1.107 31.530 32.600 0.062 0.000 1.374 3 M HN 0.917 nan 8.290 nan 0.000 0.411 4 E N -0.659 119.592 120.200 0.084 0.000 2.058 4 E HA -0.262 4.089 4.350 0.002 0.000 0.194 4 E C 2.014 178.649 176.600 0.059 0.000 0.997 4 E CA 1.754 58.191 56.400 0.061 0.000 0.801 4 E CB -0.093 29.630 29.700 0.038 0.000 0.746 4 E HN 0.688 nan 8.360 nan 0.000 0.450 5 Q N -0.600 119.241 119.800 0.070 0.000 2.124 5 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 5 Q C 2.000 178.041 176.000 0.068 0.000 0.977 5 Q CA 1.413 57.250 55.803 0.056 0.000 0.850 5 Q CB -0.230 28.544 28.738 0.060 0.000 0.901 5 Q HN 0.328 nan 8.270 nan 0.000 0.429 6 F N 1.264 121.205 119.950 -0.015 0.000 2.069 6 F HA -0.214 4.314 4.527 0.002 0.000 0.298 6 F C 1.703 177.484 175.800 -0.031 0.000 1.113 6 F CA 1.354 59.338 58.000 -0.026 0.000 1.214 6 F CB -0.229 38.755 39.000 -0.026 0.000 0.978 6 F HN -0.044 nan 8.300 nan 0.000 0.474 7 L N -0.464 120.702 121.223 -0.096 0.000 2.042 7 L HA -0.254 4.087 4.340 0.002 0.000 0.210 7 L C 2.397 179.138 176.870 -0.215 0.000 1.076 7 L CA 1.929 56.651 54.840 -0.198 0.000 0.749 7 L CB -1.249 40.806 42.059 -0.008 0.000 0.893 7 L HN 0.163 nan 8.230 nan 0.000 0.432 8 T N -0.912 113.567 114.554 -0.125 0.000 2.821 8 T HA -0.153 4.199 4.350 0.002 0.000 0.267 8 T C 2.127 176.745 174.700 -0.136 0.000 1.046 8 T CA 1.453 63.493 62.100 -0.101 0.000 1.139 8 T CB -0.176 68.663 68.868 -0.049 0.000 0.871 8 T HN 0.565 nan 8.240 nan 0.000 0.454 9 S N 1.931 117.527 115.700 -0.175 0.000 2.400 9 S HA -0.077 4.394 4.470 0.002 0.000 0.232 9 S C 2.061 176.521 174.600 -0.233 0.000 1.025 9 S CA 0.896 58.990 58.200 -0.176 0.000 0.993 9 S CB -0.889 62.220 63.200 -0.152 0.000 0.808 9 S HN 0.487 nan 8.310 nan 0.000 0.478 10 L N 1.334 122.347 121.223 -0.350 0.000 2.042 10 L HA -0.141 4.201 4.340 0.002 0.000 0.210 10 L C 2.512 179.286 176.870 -0.160 0.000 1.076 10 L CA 1.764 56.416 54.840 -0.314 0.000 0.749 10 L CB -0.804 41.037 42.059 -0.363 0.000 0.893 10 L HN 0.281 nan 8.230 nan 0.000 0.432 11 D N -0.323 120.005 120.400 -0.120 0.000 2.144 11 D HA -0.143 4.498 4.640 0.002 0.000 0.200 11 D C 2.375 178.652 176.300 -0.038 0.000 0.978 11 D CA 1.235 55.202 54.000 -0.057 0.000 0.833 11 D CB -0.073 40.699 40.800 -0.047 0.000 0.961 11 D HN 0.320 nan 8.370 nan 0.000 0.470 12 M N -0.000 119.566 119.600 -0.056 0.000 2.132 12 M HA -0.072 4.409 4.480 0.002 0.000 0.263 12 M C 2.293 178.575 176.300 -0.030 0.000 1.065 12 M CA 0.960 56.239 55.300 -0.036 0.000 1.122 12 M CB -0.175 32.401 32.600 -0.040 0.000 1.365 12 M HN -0.019 nan 8.290 nan 0.000 0.411 13 I N -0.210 120.324 120.570 -0.060 0.000 2.179 13 I HA -0.318 3.853 4.170 0.002 0.000 0.242 13 I C 2.715 178.829 176.117 -0.004 0.000 1.088 13 I CA 1.364 62.626 61.300 -0.063 0.000 1.357 13 I CB -0.523 37.392 38.000 -0.140 0.000 1.051 13 I HN 0.300 nan 8.210 nan 0.000 0.409 14 R N 0.828 121.349 120.500 0.035 0.000 2.103 14 R HA -0.190 4.151 4.340 0.002 0.000 0.242 14 R C 2.311 178.713 176.300 0.170 0.000 1.142 14 R CA 2.027 58.236 56.100 0.182 0.000 0.960 14 R CB -0.200 30.200 30.300 0.166 0.000 0.858 14 R HN 0.229 nan 8.270 nan 0.000 0.439 15 S N -0.609 115.141 115.700 0.085 0.000 2.442 15 S HA -0.078 4.393 4.470 0.002 0.000 0.236 15 S C 1.556 176.201 174.600 0.075 0.000 1.007 15 S CA 1.119 59.360 58.200 0.069 0.000 0.965 15 S CB 0.042 63.261 63.200 0.032 0.000 0.773 15 S HN 0.677 nan 8.310 nan 0.000 0.504 16 G N -1.184 107.659 108.800 0.072 0.000 2.880 16 G HA2 0.020 3.981 3.960 0.002 0.000 0.209 16 G HA3 0.020 3.981 3.960 0.002 0.000 0.209 16 G C 0.996 175.958 174.900 0.103 0.000 1.157 16 G CA 0.488 45.625 45.100 0.062 0.000 0.779 16 G HN 0.552 nan 8.290 nan 0.000 0.539 17 c N -0.968 117.745 118.600 0.188 0.000 2.683 17 c HA 0.492 5.064 4.570 0.002 0.000 0.491 17 c C 3.164 177.562 174.090 0.514 0.000 1.342 17 c CA 0.536 57.058 56.329 0.322 0.000 2.476 17 c CB -0.109 42.537 42.510 0.228 0.000 3.150 17 c HN 0.457 nan 8.230 nan 0.000 0.551 18 A N 2.335 125.454 122.820 0.498 0.000 1.917 18 A HA -0.133 4.188 4.320 0.002 0.000 0.219 18 A C -0.257 177.468 177.584 0.235 0.000 1.182 18 A CA 2.199 54.452 52.037 0.360 0.000 0.633 18 A CB -1.912 17.178 19.000 0.151 0.000 0.819 18 A HN 0.510 nan 8.150 nan 0.000 0.448 19 P HA -0.087 nan 4.420 nan 0.000 0.228 19 P C 0.759 178.035 177.300 -0.040 0.000 1.151 19 P CA 1.063 64.190 63.100 0.044 0.000 0.770 19 P CB -0.047 31.668 31.700 0.025 0.000 0.786 20 K N -1.834 118.488 120.400 -0.129 0.000 2.459 20 K HA 0.097 4.418 4.320 0.002 0.000 0.193 20 K C 0.231 176.363 176.600 -0.780 0.000 1.030 20 K CA 0.484 56.473 56.287 -0.497 0.000 1.026 20 K CB -0.033 32.020 32.500 -0.744 0.000 0.809 20 K HN 0.221 nan 8.250 nan 0.000 0.504 21 F N 0.257 120.251 119.950 0.072 0.000 2.664 21 F HA 0.333 4.861 4.527 0.001 0.000 0.329 21 F C -0.170 175.644 175.800 0.023 0.000 1.090 21 F CA -1.308 56.727 58.000 0.057 0.000 0.978 21 F CB 1.245 40.301 39.000 0.094 0.000 1.378 21 F HN -0.418 nan 8.300 nan 0.000 0.495 22 K N 2.500 123.036 120.400 0.227 0.000 2.281 22 K HA 0.667 4.989 4.320 0.002 0.000 0.272 22 K C -1.813 174.837 176.600 0.083 0.000 1.048 22 K CA -0.139 56.214 56.287 0.109 0.000 0.898 22 K CB 0.370 32.913 32.500 0.073 0.000 1.128 22 K HN 0.607 nan 8.250 nan 0.000 0.460 23 L N 3.490 124.735 121.223 0.037 0.000 2.388 23 L HA 0.496 4.837 4.340 0.002 0.000 0.264 23 L C -0.506 176.339 176.870 -0.041 0.000 0.998 23 L CA -1.139 53.686 54.840 -0.025 0.000 0.817 23 L CB 2.276 44.277 42.059 -0.097 0.000 1.338 23 L HN 0.447 nan 8.230 nan 0.000 0.414 24 K N 0.517 120.884 120.400 -0.055 0.000 2.183 24 K HA 0.298 4.619 4.320 0.002 0.000 0.274 24 K C 0.479 177.030 176.600 -0.081 0.000 1.009 24 K CA -0.483 55.768 56.287 -0.060 0.000 0.888 24 K CB 1.901 34.364 32.500 -0.062 0.000 1.078 24 K HN 0.563 nan 8.250 nan 0.000 0.459 25 T N 1.882 116.393 114.554 -0.071 0.000 2.720 25 T HA -0.177 4.174 4.350 0.002 0.000 0.268 25 T C 1.670 176.316 174.700 -0.089 0.000 1.037 25 T CA 1.626 63.683 62.100 -0.072 0.000 1.144 25 T CB -0.041 68.796 68.868 -0.053 0.000 0.864 25 T HN 0.701 nan 8.240 nan 0.000 0.444 26 E N 1.697 121.832 120.200 -0.108 0.000 2.153 26 E HA -0.202 4.149 4.350 0.002 0.000 0.194 26 E C 1.319 177.784 176.600 -0.225 0.000 0.988 26 E CA 1.395 57.705 56.400 -0.151 0.000 0.811 26 E CB -0.429 29.172 29.700 -0.165 0.000 0.746 26 E HN 0.393 nan 8.360 nan 0.000 0.466 27 D N 1.368 121.639 120.400 -0.216 0.000 2.097 27 D HA -0.037 4.604 4.640 0.002 0.000 0.197 27 D C 2.345 178.609 176.300 -0.059 0.000 0.984 27 D CA 0.858 54.733 54.000 -0.208 0.000 0.826 27 D CB -0.323 40.470 40.800 -0.012 0.000 0.973 27 D HN 0.201 nan 8.370 nan 0.000 0.460 28 L N 0.825 122.003 121.223 -0.075 0.000 2.046 28 L HA -0.169 4.172 4.340 0.002 0.000 0.208 28 L C 1.927 178.796 176.870 -0.001 0.000 1.077 28 L CA 1.013 55.825 54.840 -0.048 0.000 0.747 28 L CB -0.357 41.640 42.059 -0.103 0.000 0.896 28 L HN -0.064 nan 8.230 nan 0.000 0.432 29 D N 0.106 120.485 120.400 -0.034 0.000 2.123 29 D HA -0.167 4.474 4.640 0.002 0.000 0.196 29 D C 2.355 178.658 176.300 0.006 0.000 0.992 29 D CA 1.204 55.195 54.000 -0.016 0.000 0.833 29 D CB -0.131 40.643 40.800 -0.042 0.000 0.954 29 D HN 0.261 nan 8.370 nan 0.000 0.455 30 R N 0.116 120.594 120.500 -0.036 0.000 2.073 30 R HA -0.003 4.338 4.340 0.002 0.000 0.234 30 R C 2.577 178.939 176.300 0.102 0.000 1.134 30 R CA 0.625 56.734 56.100 0.015 0.000 0.952 30 R CB -0.381 29.854 30.300 -0.108 0.000 0.850 30 R HN 0.234 nan 8.270 nan 0.000 0.433 31 L N 0.289 121.544 121.223 0.053 0.000 2.131 31 L HA -0.141 4.200 4.340 0.002 0.000 0.210 31 L C 2.589 179.602 176.870 0.239 0.000 1.092 31 L CA 1.023 55.835 54.840 -0.046 0.000 0.759 31 L CB -0.417 41.541 42.059 -0.168 0.000 0.903 31 L HN 0.096 nan 8.230 nan 0.000 0.435 32 R N 1.146 121.763 120.500 0.194 0.000 2.127 32 R HA -0.131 4.210 4.340 0.002 0.000 0.238 32 R C 1.641 178.044 176.300 0.173 0.000 1.134 32 R CA 1.702 57.910 56.100 0.180 0.000 0.975 32 R CB -0.553 29.807 30.300 0.100 0.000 0.865 32 R HN 0.388 nan 8.270 nan 0.000 0.447 33 V N -3.087 116.935 119.914 0.180 0.000 3.444 33 V HA 0.463 4.584 4.120 0.002 0.000 0.308 33 V C 0.939 177.205 176.094 0.286 0.000 1.371 33 V CA 0.246 62.659 62.300 0.187 0.000 1.141 33 V CB -0.174 31.729 31.823 0.134 0.000 1.037 33 V HN 0.359 nan 8.190 nan 0.000 0.433 34 G N 0.772 109.828 108.800 0.426 0.000 2.143 34 G HA2 -0.272 3.689 3.960 0.002 0.000 0.248 34 G HA3 -0.272 3.689 3.960 0.002 0.000 0.248 34 G C -0.079 175.162 174.900 0.568 0.000 0.991 34 G CA 0.400 45.902 45.100 0.670 0.000 0.689 34 G HN 0.737 nan 8.290 nan 0.000 0.522 35 D N -0.265 120.386 120.400 0.419 0.000 2.456 35 D HA 0.507 5.148 4.640 0.002 0.000 0.219 35 D C 0.527 177.066 176.300 0.397 0.000 1.126 35 D CA -0.941 53.271 54.000 0.354 0.000 0.890 35 D CB -0.285 40.659 40.800 0.239 0.000 1.025 35 D HN 0.032 nan 8.370 nan 0.000 0.511 36 F N 1.607 121.630 119.950 0.122 0.000 2.645 36 F HA 0.213 4.741 4.527 0.001 0.000 0.300 36 F C 1.076 176.830 175.800 -0.077 0.000 1.115 36 F CA -0.472 57.501 58.000 -0.046 0.000 1.355 36 F CB -0.028 38.846 39.000 -0.211 0.000 1.026 36 F HN 0.228 nan 8.300 nan 0.000 0.536 37 N N 2.119 120.973 118.700 0.256 0.000 3.259 37 N HA 0.136 4.877 4.740 0.002 0.000 0.308 37 N C -0.823 174.860 175.510 0.288 0.000 1.334 37 N CA 0.319 53.487 53.050 0.198 0.000 1.202 37 N CB -0.299 38.293 38.487 0.175 0.000 1.485 37 N HN 0.271 nan 8.380 nan 0.000 0.549 38 F N -2.139 117.849 119.950 0.065 0.000 2.703 38 F HA 0.532 5.060 4.527 0.002 0.000 0.308 38 F C -3.109 172.698 175.800 0.010 0.000 1.126 38 F CA -2.474 55.540 58.000 0.022 0.000 0.959 38 F CB 0.465 39.463 39.000 -0.004 0.000 1.297 38 F HN -0.196 nan 8.300 nan 0.000 0.441 39 P HA 0.276 nan 4.420 nan 0.000 0.271 39 P C -2.593 174.607 177.300 -0.166 0.000 1.233 39 P CA -0.679 62.368 63.100 -0.089 0.000 0.764 39 P CB 0.363 32.058 31.700 -0.007 0.000 0.825 40 P HA 0.130 nan 4.420 nan 0.000 0.286 40 P C -0.335 176.799 177.300 -0.277 0.000 1.261 40 P CA -0.392 62.448 63.100 -0.433 0.000 0.821 40 P CB 1.074 32.209 31.700 -0.941 0.000 1.013 41 S N 0.996 116.593 115.700 -0.172 0.000 2.624 41 S HA 0.043 4.514 4.470 0.002 0.000 0.263 41 S C 1.411 175.911 174.600 -0.167 0.000 1.287 41 S CA -0.344 57.781 58.200 -0.125 0.000 0.990 41 S CB 0.828 63.992 63.200 -0.059 0.000 0.950 41 S HN 0.618 nan 8.310 nan 0.000 0.561 42 Q N 0.412 120.147 119.800 -0.108 0.000 2.084 42 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 42 Q C 1.117 177.066 176.000 -0.086 0.000 0.978 42 Q CA 2.212 57.959 55.803 -0.094 0.000 0.844 42 Q CB -0.429 28.290 28.738 -0.033 0.000 0.898 42 Q HN 0.890 nan 8.270 nan 0.000 0.426 43 D N 0.073 120.449 120.400 -0.040 0.000 2.123 43 D HA -0.188 4.453 4.640 0.002 0.000 0.196 43 D C 1.695 177.846 176.300 -0.248 0.000 0.992 43 D CA 1.090 55.067 54.000 -0.038 0.000 0.833 43 D CB -0.074 40.782 40.800 0.094 0.000 0.954 43 D HN 0.188 nan 8.370 nan 0.000 0.455 44 L N 0.041 121.164 121.223 -0.167 0.000 2.046 44 L HA -0.090 4.251 4.340 0.002 0.000 0.208 44 L C 1.971 178.763 176.870 -0.130 0.000 1.077 44 L CA 1.497 56.251 54.840 -0.143 0.000 0.747 44 L CB -0.296 41.690 42.059 -0.122 0.000 0.896 44 L HN 0.111 nan 8.230 nan 0.000 0.432 45 M N -2.112 117.352 119.600 -0.226 0.000 2.086 45 M HA -0.267 4.214 4.480 0.002 0.000 0.261 45 M C 2.372 178.607 176.300 -0.108 0.000 1.067 45 M CA 1.820 57.022 55.300 -0.163 0.000 1.116 45 M CB -0.828 31.623 32.600 -0.249 0.000 1.348 45 M HN 0.354 nan 8.290 nan 0.000 0.407 46 c N -0.686 117.787 118.600 -0.211 0.000 2.432 46 c HA -0.165 4.406 4.570 0.002 0.000 0.280 46 c C 2.666 176.463 174.090 -0.488 0.000 1.353 46 c CA 0.347 56.537 56.329 -0.232 0.000 1.766 46 c CB -1.286 41.193 42.510 -0.052 0.000 1.924 46 c HN 0.552 nan 8.230 nan 0.000 0.509 47 Y N 2.856 122.584 120.300 -0.952 0.000 2.165 47 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 47 Y C 2.715 178.614 175.900 -0.001 0.000 1.155 47 Y CA 2.347 60.091 58.100 -0.593 0.000 1.164 47 Y CB -0.716 37.493 38.460 -0.419 0.000 0.978 47 Y HN 0.437 nan 8.280 nan 0.000 0.513 48 T N -1.648 112.911 114.554 0.009 0.000 2.867 48 T HA -0.216 4.135 4.350 0.002 0.000 0.268 48 T C 1.957 176.766 174.700 0.181 0.000 1.057 48 T CA 1.599 63.806 62.100 0.179 0.000 1.136 48 T CB -0.493 68.419 68.868 0.074 0.000 0.874 48 T HN 0.451 nan 8.240 nan 0.000 0.466 49 K N 0.097 120.544 120.400 0.078 0.000 2.025 49 K HA -0.101 4.220 4.320 0.002 0.000 0.207 49 K C 2.687 179.348 176.600 0.101 0.000 1.049 49 K CA 1.365 57.712 56.287 0.100 0.000 0.933 49 K CB -0.803 31.748 32.500 0.084 0.000 0.714 49 K HN 0.459 nan 8.250 nan 0.000 0.438 50 c N 0.591 119.244 118.600 0.089 0.000 2.413 50 c HA -0.093 4.478 4.570 0.002 0.000 0.276 50 c C 2.506 176.608 174.090 0.020 0.000 1.236 50 c CA 1.029 57.423 56.329 0.109 0.000 1.735 50 c CB -0.777 41.886 42.510 0.254 0.000 2.031 50 c HN 0.409 nan 8.230 nan 0.000 0.474 51 V N 0.863 120.733 119.914 -0.073 0.000 2.343 51 V HA -0.167 3.954 4.120 0.002 0.000 0.247 51 V C 2.693 178.777 176.094 -0.017 0.000 1.051 51 V CA 2.578 64.807 62.300 -0.119 0.000 1.036 51 V CB -0.756 30.922 31.823 -0.243 0.000 0.654 51 V HN 0.652 nan 8.190 nan 0.000 0.451 52 S N -0.294 115.480 115.700 0.123 0.000 2.406 52 S HA -0.005 4.466 4.470 0.002 0.000 0.228 52 S C 1.877 176.541 174.600 0.107 0.000 1.020 52 S CA 1.058 59.362 58.200 0.173 0.000 0.965 52 S CB -0.239 63.136 63.200 0.292 0.000 0.798 52 S HN 0.444 nan 8.310 nan 0.000 0.488 53 L N 1.017 122.288 121.223 0.081 0.000 2.046 53 L HA -0.080 4.261 4.340 0.002 0.000 0.208 53 L C 2.573 179.461 176.870 0.029 0.000 1.077 53 L CA 1.225 56.097 54.840 0.054 0.000 0.747 53 L CB -0.410 41.683 42.059 0.057 0.000 0.896 53 L HN 0.374 nan 8.230 nan 0.000 0.432 54 M N -0.381 119.229 119.600 0.017 0.000 2.159 54 M HA -0.202 4.279 4.480 0.002 0.000 0.263 54 M C 2.204 178.499 176.300 -0.009 0.000 1.063 54 M CA 2.018 57.316 55.300 -0.004 0.000 1.110 54 M CB -0.089 32.498 32.600 -0.021 0.000 1.374 54 M HN 0.258 nan 8.290 nan 0.000 0.411 55 A N -0.289 122.531 122.820 -0.000 0.000 2.119 55 A HA 0.182 4.503 4.320 0.002 0.000 0.217 55 A C 1.668 179.261 177.584 0.016 0.000 1.153 55 A CA 1.108 53.151 52.037 0.011 0.000 0.692 55 A CB -1.045 17.976 19.000 0.035 0.000 0.799 55 A HN 0.844 nan 8.150 nan 0.000 0.458 56 G N -1.285 107.525 108.800 0.016 0.000 2.147 56 G HA2 -0.295 3.666 3.960 0.002 0.000 0.244 56 G HA3 -0.295 3.666 3.960 0.002 0.000 0.244 56 G C 0.795 175.692 174.900 -0.005 0.000 1.005 56 G CA 1.431 46.529 45.100 -0.004 0.000 0.713 56 G HN 1.300 nan 8.290 nan 0.000 0.515 57 T N -3.207 111.374 114.554 0.046 0.000 3.044 57 T HA 0.497 4.848 4.350 0.002 0.000 0.250 57 T C 0.958 175.660 174.700 0.003 0.000 1.081 57 T CA 1.049 63.167 62.100 0.031 0.000 1.040 57 T CB 0.527 69.540 68.868 0.242 0.000 0.962 57 T HN 1.732 nan 8.240 nan 0.000 0.506 58 V N 0.062 120.010 119.914 0.058 0.000 3.130 58 V HA 0.810 4.931 4.120 0.002 0.000 0.310 58 V C -1.130 174.972 176.094 0.013 0.000 1.158 58 V CA -1.516 60.812 62.300 0.046 0.000 1.029 58 V CB 1.896 33.793 31.823 0.122 0.000 1.057 58 V HN 0.402 nan 8.190 nan 0.000 0.436 59 N N 0.967 119.665 118.700 -0.004 0.000 2.538 59 N HA 0.400 5.141 4.740 0.002 0.000 0.292 59 N C 0.317 175.841 175.510 0.025 0.000 1.262 59 N CA -0.680 52.371 53.050 0.003 0.000 0.976 59 N CB 0.544 39.025 38.487 -0.011 0.000 1.161 59 N HN 0.712 nan 8.380 nan 0.000 0.598 60 K N -0.943 119.473 120.400 0.026 0.000 2.439 60 K HA 0.059 4.380 4.320 0.002 0.000 0.197 60 K C 0.518 177.144 176.600 0.044 0.000 1.041 60 K CA 0.618 56.928 56.287 0.039 0.000 0.970 60 K CB 0.095 32.616 32.500 0.035 0.000 0.773 60 K HN 0.330 nan 8.250 nan 0.000 0.479 61 K N -0.305 120.118 120.400 0.038 0.000 2.444 61 K HA 0.046 4.367 4.320 0.002 0.000 0.193 61 K C 0.933 177.566 176.600 0.055 0.000 1.024 61 K CA 0.533 56.848 56.287 0.047 0.000 1.077 61 K CB 0.440 32.966 32.500 0.043 0.000 0.833 61 K HN 0.343 nan 8.250 nan 0.000 0.517 62 G N 1.755 110.584 108.800 0.048 0.000 2.148 62 G HA2 -0.289 3.672 3.960 0.002 0.000 0.254 62 G HA3 -0.289 3.672 3.960 0.002 0.000 0.254 62 G C -0.386 174.530 174.900 0.027 0.000 0.981 62 G CA 0.081 45.215 45.100 0.057 0.000 0.670 62 G HN 0.418 nan 8.290 nan 0.000 0.528 63 E N -0.301 119.876 120.200 -0.038 0.000 2.290 63 E HA 0.419 4.770 4.350 0.002 0.000 0.277 63 E C -0.109 176.327 176.600 -0.273 0.000 1.035 63 E CA -0.791 55.458 56.400 -0.252 0.000 0.873 63 E CB 0.750 30.354 29.700 -0.161 0.000 1.029 63 E HN 0.248 nan 8.360 nan 0.000 0.419 64 F N 4.024 123.584 119.950 -0.649 0.000 2.456 64 F HA 0.116 4.644 4.527 0.001 0.000 0.358 64 F C 0.227 175.924 175.800 -0.172 0.000 1.095 64 F CA -0.526 57.322 58.000 -0.253 0.000 1.216 64 F CB 0.540 39.499 39.000 -0.068 0.000 1.125 64 F HN 0.280 nan 8.300 nan 0.000 0.549 65 N N 5.186 123.460 118.700 -0.709 0.000 2.609 65 N HA 0.293 5.034 4.740 0.002 0.000 0.234 65 N C 0.459 175.543 175.510 -0.711 0.000 1.001 65 N CA 0.308 53.054 53.050 -0.506 0.000 0.926 65 N CB 1.332 39.645 38.487 -0.290 0.000 1.130 65 N HN 0.827 nan 8.380 nan 0.000 0.510 66 A N 5.563 128.086 122.820 -0.494 0.000 1.858 66 A HA -0.013 4.308 4.320 0.002 0.000 0.216 66 A C -0.576 176.932 177.584 -0.127 0.000 1.190 66 A CA 1.269 53.160 52.037 -0.244 0.000 0.617 66 A CB -1.118 17.945 19.000 0.106 0.000 0.827 66 A HN 0.497 nan 8.150 nan 0.000 0.443 67 P HA -0.176 nan 4.420 nan 0.000 0.215 67 P C 1.553 178.812 177.300 -0.069 0.000 1.153 67 P CA 1.774 64.844 63.100 -0.050 0.000 0.853 67 P CB -0.032 31.646 31.700 -0.036 0.000 0.788 68 K N -0.355 119.977 120.400 -0.114 0.000 2.097 68 K HA -0.068 4.253 4.320 0.002 0.000 0.205 68 K C 2.011 178.558 176.600 -0.089 0.000 1.050 68 K CA 1.254 57.482 56.287 -0.098 0.000 0.938 68 K CB -0.588 31.845 32.500 -0.112 0.000 0.718 68 K HN -0.063 nan 8.250 nan 0.000 0.442 69 A N 1.386 124.115 122.820 -0.153 0.000 1.908 69 A HA -0.144 4.177 4.320 0.002 0.000 0.218 69 A C 2.085 179.675 177.584 0.010 0.000 1.181 69 A CA 1.350 53.350 52.037 -0.062 0.000 0.627 69 A CB -0.650 18.305 19.000 -0.075 0.000 0.818 69 A HN 0.322 nan 8.150 nan 0.000 0.445 70 L N -0.947 120.277 121.223 0.002 0.000 2.083 70 L HA -0.187 4.154 4.340 0.002 0.000 0.209 70 L C 3.027 179.911 176.870 0.024 0.000 1.083 70 L CA 1.043 55.896 54.840 0.021 0.000 0.752 70 L CB -0.480 41.591 42.059 0.020 0.000 0.899 70 L HN 0.447 nan 8.230 nan 0.000 0.433 71 A N -1.137 121.693 122.820 0.017 0.000 2.014 71 A HA -0.146 4.175 4.320 0.002 0.000 0.218 71 A C 2.157 179.797 177.584 0.092 0.000 1.163 71 A CA 0.975 53.034 52.037 0.037 0.000 0.652 71 A CB -0.174 18.835 19.000 0.015 0.000 0.808 71 A HN 0.342 nan 8.150 nan 0.000 0.449 72 Q N -0.413 119.436 119.800 0.082 0.000 2.432 72 Q HA 0.155 4.496 4.340 0.002 0.000 0.205 72 Q C 1.906 178.013 176.000 0.178 0.000 0.945 72 Q CA 0.254 56.152 55.803 0.160 0.000 0.924 72 Q CB -0.285 28.488 28.738 0.059 0.000 1.016 72 Q HN 0.718 nan 8.270 nan 0.000 0.503 73 L N 0.935 122.209 121.223 0.085 0.000 2.021 73 L HA -0.223 4.118 4.340 0.002 0.000 0.215 73 L C -0.604 176.263 176.870 -0.005 0.000 1.074 73 L CA 1.673 56.537 54.840 0.039 0.000 0.760 73 L CB -1.746 40.321 42.059 0.013 0.000 0.889 73 L HN 0.146 nan 8.230 nan 0.000 0.433 74 P HA -0.145 nan 4.420 nan 0.000 0.221 74 P C 0.690 177.774 177.300 -0.359 0.000 1.145 74 P CA 1.461 64.403 63.100 -0.262 0.000 0.795 74 P CB -0.103 31.290 31.700 -0.512 0.000 0.775 75 H N -2.564 116.472 119.070 -0.057 0.000 2.539 75 H HA 0.243 4.800 4.556 0.002 0.000 0.269 75 H C 1.527 176.859 175.328 0.006 0.000 0.980 75 H CA 0.398 56.425 56.048 -0.035 0.000 1.152 75 H CB -0.168 29.569 29.762 -0.040 0.000 1.407 75 H HN 0.107 nan 8.280 nan 0.000 0.564 76 L N -0.582 120.704 121.223 0.104 0.000 2.694 76 L HA 0.217 4.558 4.340 0.002 0.000 0.228 76 L C 0.017 176.980 176.870 0.155 0.000 1.048 76 L CA -0.143 54.768 54.840 0.118 0.000 0.887 76 L CB 0.878 42.994 42.059 0.095 0.000 1.265 76 L HN 0.111 nan 8.230 nan 0.000 0.492 77 V N -3.557 116.373 119.914 0.026 0.000 3.040 77 V HA 0.679 4.800 4.120 0.002 0.000 0.312 77 V C -2.846 173.159 176.094 -0.148 0.000 1.115 77 V CA -2.179 60.018 62.300 -0.172 0.000 0.998 77 V CB 1.943 33.611 31.823 -0.258 0.000 1.042 77 V HN -0.165 nan 8.190 nan 0.000 0.433 78 P HA 0.398 nan 4.420 nan 0.000 0.276 78 P C -2.461 174.776 177.300 -0.106 0.000 1.252 78 P CA -1.773 61.256 63.100 -0.118 0.000 0.802 78 P CB 0.603 32.225 31.700 -0.129 0.000 1.035 79 P HA -0.209 nan 4.420 nan 0.000 0.217 79 P C 1.156 178.410 177.300 -0.077 0.000 1.151 79 P CA 1.745 64.806 63.100 -0.065 0.000 0.849 79 P CB -0.145 31.499 31.700 -0.093 0.000 0.787 80 E N -1.540 118.608 120.200 -0.086 0.000 2.267 80 E HA -0.118 4.233 4.350 0.002 0.000 0.197 80 E C 1.564 178.108 176.600 -0.093 0.000 0.998 80 E CA 1.195 57.547 56.400 -0.080 0.000 0.830 80 E CB -0.622 29.034 29.700 -0.074 0.000 0.751 80 E HN 0.352 nan 8.360 nan 0.000 0.491 81 M N -0.984 118.534 119.600 -0.137 0.000 2.313 81 M HA 0.230 4.711 4.480 0.002 0.000 0.273 81 M C 1.339 177.577 176.300 -0.104 0.000 1.049 81 M CA -0.210 55.005 55.300 -0.141 0.000 1.004 81 M CB 0.381 32.824 32.600 -0.263 0.000 1.461 81 M HN 0.089 nan 8.290 nan 0.000 0.514 82 M N 1.414 120.964 119.600 -0.083 0.000 2.086 82 M HA -0.169 4.312 4.480 0.002 0.000 0.261 82 M C 1.966 178.242 176.300 -0.041 0.000 1.067 82 M CA 2.111 57.378 55.300 -0.055 0.000 1.116 82 M CB -0.127 32.451 32.600 -0.036 0.000 1.348 82 M HN 0.148 nan 8.290 nan 0.000 0.407 83 E N -0.257 119.921 120.200 -0.036 0.000 2.072 83 E HA -0.221 4.130 4.350 0.002 0.000 0.191 83 E C 2.124 178.707 176.600 -0.028 0.000 0.985 83 E CA 1.881 58.265 56.400 -0.027 0.000 0.801 83 E CB -0.502 29.185 29.700 -0.022 0.000 0.750 83 E HN 0.605 nan 8.360 nan 0.000 0.452 84 M N -0.328 119.255 119.600 -0.029 0.000 2.108 84 M HA -0.189 4.292 4.480 0.002 0.000 0.261 84 M C 1.943 178.219 176.300 -0.041 0.000 1.066 84 M CA 1.957 57.244 55.300 -0.022 0.000 1.107 84 M CB -0.068 32.530 32.600 -0.002 0.000 1.356 84 M HN 0.069 nan 8.290 nan 0.000 0.406 85 S N 0.252 115.920 115.700 -0.052 0.000 2.368 85 S HA -0.058 4.413 4.470 0.002 0.000 0.224 85 S C 1.765 176.307 174.600 -0.096 0.000 1.029 85 S CA 1.016 59.160 58.200 -0.095 0.000 0.988 85 S CB -0.328 62.824 63.200 -0.080 0.000 0.838 85 S HN 0.528 nan 8.310 nan 0.000 0.462 86 R N 1.330 121.802 120.500 -0.048 0.000 2.081 86 R HA -0.084 4.257 4.340 0.002 0.000 0.235 86 R C 2.448 178.738 176.300 -0.016 0.000 1.131 86 R CA 1.421 57.510 56.100 -0.020 0.000 0.960 86 R CB -0.260 30.036 30.300 -0.007 0.000 0.856 86 R HN 0.357 nan 8.270 nan 0.000 0.436 87 K N 0.365 120.750 120.400 -0.026 0.000 2.057 87 K HA -0.098 4.223 4.320 0.002 0.000 0.207 87 K C 1.970 178.554 176.600 -0.026 0.000 1.049 87 K CA 1.791 58.066 56.287 -0.019 0.000 0.931 87 K CB 0.034 32.521 32.500 -0.021 0.000 0.714 87 K HN -0.016 nan 8.250 nan 0.000 0.440 88 S N 0.283 115.941 115.700 -0.071 0.000 2.387 88 S HA -0.070 4.401 4.470 0.002 0.000 0.226 88 S C 1.877 176.452 174.600 -0.042 0.000 1.026 88 S CA 0.972 59.118 58.200 -0.091 0.000 0.972 88 S CB -0.025 63.043 63.200 -0.221 0.000 0.814 88 S HN 0.141 nan 8.310 nan 0.000 0.477 89 V N 2.211 122.081 119.914 -0.073 0.000 2.287 89 V HA -0.164 3.957 4.120 0.002 0.000 0.248 89 V C 2.553 178.768 176.094 0.201 0.000 1.053 89 V CA 1.637 64.019 62.300 0.136 0.000 1.027 89 V CB -0.508 31.418 31.823 0.172 0.000 0.646 89 V HN 0.387 nan 8.190 nan 0.000 0.447 90 E N 0.124 120.391 120.200 0.110 0.000 2.072 90 E HA -0.132 4.219 4.350 0.002 0.000 0.191 90 E C 2.304 178.952 176.600 0.079 0.000 0.985 90 E CA 1.474 57.933 56.400 0.098 0.000 0.801 90 E CB -0.509 29.225 29.700 0.057 0.000 0.750 90 E HN 0.580 nan 8.360 nan 0.000 0.452 91 A N -0.043 122.808 122.820 0.052 0.000 2.014 91 A HA -0.112 4.209 4.320 0.002 0.000 0.218 91 A C 2.141 179.740 177.584 0.024 0.000 1.163 91 A CA 1.029 53.081 52.037 0.026 0.000 0.652 91 A CB -0.172 18.829 19.000 0.002 0.000 0.808 91 A HN 0.314 nan 8.150 nan 0.000 0.449 92 c N -0.517 118.117 118.600 0.055 0.000 3.104 92 c HA 0.198 4.769 4.570 0.002 0.000 0.284 92 c C 2.301 176.378 174.090 -0.022 0.000 1.326 92 c CA -0.095 56.223 56.329 -0.017 0.000 1.725 92 c CB -1.094 41.403 42.510 -0.021 0.000 2.156 92 c HN 0.784 nan 8.230 nan 0.000 0.638 93 R N 1.021 121.605 120.500 0.139 0.000 2.193 93 R HA -0.056 4.285 4.340 0.002 0.000 0.229 93 R C 0.370 176.862 176.300 0.319 0.000 1.110 93 R CA 1.552 57.863 56.100 0.352 0.000 0.988 93 R CB -0.331 30.195 30.300 0.376 0.000 0.871 93 R HN 0.357 nan 8.270 nan 0.000 0.458 94 D N 0.228 120.693 120.400 0.108 0.000 2.398 94 D HA 0.061 4.702 4.640 0.002 0.000 0.210 94 D C 0.869 177.087 176.300 -0.136 0.000 1.094 94 D CA 0.245 54.218 54.000 -0.046 0.000 0.839 94 D CB 0.639 41.408 40.800 -0.052 0.000 0.963 94 D HN 0.138 nan 8.370 nan 0.000 0.506 95 T N 0.490 115.018 114.554 -0.043 0.000 2.699 95 T HA -0.224 4.127 4.350 0.002 0.000 0.268 95 T C 1.768 176.516 174.700 0.080 0.000 1.036 95 T CA 1.792 63.885 62.100 -0.011 0.000 1.147 95 T CB -0.424 68.401 68.868 -0.071 0.000 0.862 95 T HN 0.552 nan 8.240 nan 0.000 0.446 96 H N 1.285 120.409 119.070 0.091 0.000 2.457 96 H HA 0.084 4.641 4.556 0.001 0.000 0.297 96 H C 1.874 177.290 175.328 0.147 0.000 1.092 96 H CA 1.178 57.320 56.048 0.157 0.000 1.309 96 H CB -0.312 29.532 29.762 0.138 0.000 1.382 96 H HN 0.263 nan 8.280 nan 0.000 0.535 97 K N 0.314 120.448 120.400 -0.442 0.000 2.362 97 K HA -0.087 4.234 4.320 0.002 0.000 0.200 97 K C 1.559 178.042 176.600 -0.194 0.000 1.046 97 K CA 1.200 57.308 56.287 -0.299 0.000 0.952 97 K CB 0.078 32.371 32.500 -0.344 0.000 0.753 97 K HN 0.587 nan 8.250 nan 0.000 0.466 98 Q N -0.480 119.161 119.800 -0.264 0.000 2.403 98 Q HA 0.095 4.436 4.340 0.002 0.000 0.203 98 Q C -0.508 174.961 176.000 -0.885 0.000 0.932 98 Q CA 0.327 55.785 55.803 -0.574 0.000 0.945 98 Q CB 0.291 28.572 28.738 -0.761 0.000 1.045 98 Q HN 0.108 nan 8.270 nan 0.000 0.511 99 F N -1.233 118.710 119.950 -0.013 0.000 2.588 99 F HA 0.360 4.888 4.527 0.001 0.000 0.314 99 F C 0.799 176.616 175.800 0.028 0.000 1.069 99 F CA -0.984 57.021 58.000 0.008 0.000 0.931 99 F CB 1.725 40.734 39.000 0.015 0.000 1.260 99 F HN -0.357 nan 8.300 nan 0.000 0.465 100 K N -0.433 120.086 120.400 0.198 0.000 2.313 100 K HA 0.067 4.388 4.320 0.002 0.000 0.197 100 K C 0.361 177.035 176.600 0.123 0.000 1.061 100 K CA 0.191 56.554 56.287 0.127 0.000 0.980 100 K CB 0.428 32.976 32.500 0.079 0.000 0.888 100 K HN 0.417 nan 8.250 nan 0.000 0.502 101 E N 1.572 121.849 120.200 0.128 0.000 2.283 101 E HA 0.011 4.362 4.350 0.002 0.000 0.278 101 E C 0.630 177.280 176.600 0.082 0.000 1.027 101 E CA 0.038 56.491 56.400 0.087 0.000 0.843 101 E CB 1.520 31.259 29.700 0.065 0.000 1.062 101 E HN 0.145 nan 8.360 nan 0.000 0.401 102 S N 3.104 118.847 115.700 0.071 0.000 2.359 102 S HA -0.194 4.277 4.470 0.002 0.000 0.224 102 S C 1.951 176.582 174.600 0.052 0.000 1.035 102 S CA 1.442 59.684 58.200 0.069 0.000 1.018 102 S CB -0.564 62.676 63.200 0.066 0.000 0.876 102 S HN 0.683 nan 8.310 nan 0.000 0.448 103 c N 1.725 120.347 118.600 0.037 0.000 2.446 103 c HA 0.069 4.641 4.570 0.002 0.000 0.277 103 c C 2.872 176.954 174.090 -0.015 0.000 1.275 103 c CA 1.013 57.351 56.329 0.015 0.000 1.727 103 c CB -1.419 41.091 42.510 0.000 0.000 2.010 103 c HN 0.816 nan 8.230 nan 0.000 0.486 104 E N 1.066 121.238 120.200 -0.047 0.000 2.077 104 E HA -0.182 4.169 4.350 0.002 0.000 0.193 104 E C 2.260 178.737 176.600 -0.205 0.000 0.989 104 E CA 1.375 57.687 56.400 -0.147 0.000 0.800 104 E CB -0.204 29.400 29.700 -0.160 0.000 0.746 104 E HN 0.492 nan 8.360 nan 0.000 0.452 105 R N -0.312 120.160 120.500 -0.047 0.000 2.083 105 R HA -0.125 4.216 4.340 0.002 0.000 0.237 105 R C 2.407 178.685 176.300 -0.037 0.000 1.137 105 R CA 1.633 57.754 56.100 0.036 0.000 0.951 105 R CB -0.420 29.974 30.300 0.158 0.000 0.851 105 R HN 0.138 nan 8.270 nan 0.000 0.434 106 V N -0.109 119.792 119.914 -0.022 0.000 2.323 106 V HA -0.253 3.868 4.120 0.002 0.000 0.244 106 V C 1.931 177.924 176.094 -0.169 0.000 1.041 106 V CA 1.676 63.948 62.300 -0.047 0.000 1.025 106 V CB -0.665 31.184 31.823 0.043 0.000 0.656 106 V HN 0.304 nan 8.190 nan 0.000 0.451 107 Y N 1.159 121.319 120.300 -0.232 0.000 2.128 107 Y HA -0.260 4.291 4.550 0.002 0.000 0.284 107 Y C 2.723 178.401 175.900 -0.369 0.000 1.154 107 Y CA 1.908 59.842 58.100 -0.277 0.000 1.149 107 Y CB -0.205 38.110 38.460 -0.242 0.000 0.976 107 Y HN 0.197 nan 8.280 nan 0.000 0.505 108 Q N -0.477 119.081 119.800 -0.403 0.000 2.170 108 Q HA -0.142 4.199 4.340 0.002 0.000 0.203 108 Q C 2.199 177.868 176.000 -0.552 0.000 0.976 108 Q CA 1.958 57.455 55.803 -0.509 0.000 0.858 108 Q CB -0.742 27.613 28.738 -0.639 0.000 0.907 108 Q HN 0.512 nan 8.270 nan 0.000 0.433 109 T N 1.296 115.523 114.554 -0.545 0.000 2.737 109 T HA -0.071 4.280 4.350 0.002 0.000 0.265 109 T C 1.902 175.871 174.700 -1.218 0.000 1.038 109 T CA 1.371 63.005 62.100 -0.777 0.000 1.144 109 T CB -0.216 68.229 68.868 -0.706 0.000 0.866 109 T HN 0.409 nan 8.240 nan 0.000 0.434 110 A N 1.643 123.824 122.820 -1.064 0.000 1.902 110 A HA -0.120 4.201 4.320 0.002 0.000 0.217 110 A C 2.219 178.969 177.584 -1.389 0.000 1.181 110 A CA 1.957 53.319 52.037 -1.124 0.000 0.623 110 A CB -0.546 17.766 19.000 -1.146 0.000 0.818 110 A HN 0.487 nan 8.150 nan 0.000 0.443 111 K N -0.570 118.989 120.400 -1.402 0.000 2.057 111 K HA -0.204 4.117 4.320 0.002 0.000 0.207 111 K C 2.152 178.250 176.600 -0.836 0.000 1.049 111 K CA 1.652 57.169 56.287 -1.283 0.000 0.931 111 K CB -0.555 31.421 32.500 -0.873 0.000 0.714 111 K HN 0.522 nan 8.250 nan 0.000 0.440 112 c N 0.697 118.890 118.600 -0.678 0.000 2.413 112 c HA -0.120 4.451 4.570 0.002 0.000 0.276 112 c C 2.425 176.281 174.090 -0.390 0.000 1.248 112 c CA 0.525 56.584 56.329 -0.449 0.000 1.742 112 c CB -1.351 40.934 42.510 -0.374 0.000 2.017 112 c HN 0.539 nan 8.230 nan 0.000 0.481 113 F N 2.304 121.882 119.950 -0.620 0.000 2.126 113 F HA -0.085 4.444 4.527 0.002 0.000 0.299 113 F C 2.939 178.104 175.800 -1.058 0.000 1.096 113 F CA 1.746 59.320 58.000 -0.711 0.000 1.255 113 F CB -1.546 37.039 39.000 -0.692 0.000 0.997 113 F HN 0.442 nan 8.300 nan 0.000 0.479 114 S N -0.428 114.635 115.700 -1.062 0.000 2.402 114 S HA -0.169 4.302 4.470 0.002 0.000 0.229 114 S C 1.732 176.094 174.600 -0.398 0.000 1.021 114 S CA 1.322 58.982 58.200 -0.899 0.000 0.974 114 S CB -0.571 62.223 63.200 -0.677 0.000 0.800 114 S HN 0.524 nan 8.310 nan 0.000 0.484 115 E N 1.096 121.086 120.200 -0.350 0.000 2.170 115 E HA 0.083 4.434 4.350 0.002 0.000 0.191 115 E C 1.763 178.276 176.600 -0.144 0.000 0.981 115 E CA 0.564 56.850 56.400 -0.189 0.000 0.830 115 E CB -0.104 29.491 29.700 -0.176 0.000 0.775 115 E HN 0.569 nan 8.360 nan 0.000 0.470 116 N N 0.777 119.374 118.700 -0.171 0.000 2.446 116 N HA 0.027 4.769 4.740 0.002 0.000 0.179 116 N C 0.217 175.671 175.510 -0.093 0.000 1.054 116 N CA 0.082 53.067 53.050 -0.109 0.000 0.905 116 N CB 0.280 38.714 38.487 -0.088 0.000 0.973 116 N HN -0.019 nan 8.380 nan 0.000 0.448 117 A N 2.249 124.990 122.820 -0.131 0.000 2.561 117 A HA -0.058 4.263 4.320 0.002 0.000 0.251 117 A C 0.553 178.135 177.584 -0.005 0.000 1.062 117 A CA 0.077 52.082 52.037 -0.054 0.000 0.761 117 A CB 0.004 18.998 19.000 -0.011 0.000 0.986 117 A HN 0.250 nan 8.150 nan 0.000 0.510 118 D N 1.785 122.188 120.400 0.005 0.000 2.336 118 D HA 0.356 4.997 4.640 0.002 0.000 0.228 118 D C 0.557 176.874 176.300 0.028 0.000 1.120 118 D CA 0.640 54.647 54.000 0.011 0.000 0.839 118 D CB 0.003 40.803 40.800 0.001 0.000 0.932 118 D HN 0.613 nan 8.370 nan 0.000 0.509 119 G N -0.938 107.893 108.800 0.052 0.000 2.782 119 G HA2 0.348 4.309 3.960 0.002 0.000 0.304 119 G HA3 0.348 4.309 3.960 0.002 0.000 0.304 119 G C -1.247 173.720 174.900 0.113 0.000 1.315 119 G CA -0.976 44.164 45.100 0.066 0.000 0.791 119 G HN 0.069 nan 8.290 nan 0.000 0.519 120 Q N -0.318 119.552 119.800 0.116 0.000 2.337 120 Q HA 0.343 4.684 4.340 0.002 0.000 0.270 120 Q C -1.265 174.879 176.000 0.240 0.000 1.002 120 Q CA 0.309 56.208 55.803 0.161 0.000 0.888 120 Q CB 1.406 30.218 28.738 0.123 0.000 1.222 120 Q HN 0.374 nan 8.270 nan 0.000 0.400 121 F N 2.942 122.971 119.950 0.132 0.000 2.495 121 F HA 0.520 5.048 4.527 0.002 0.000 0.327 121 F C -0.868 175.091 175.800 0.264 0.000 1.103 121 F CA -0.852 57.257 58.000 0.182 0.000 0.949 121 F CB 1.094 40.196 39.000 0.170 0.000 1.142 121 F HN 0.412 nan 8.300 nan 0.000 0.457 122 M N 6.469 125.846 119.600 -0.373 0.000 2.259 122 M HA 0.215 4.696 4.480 0.002 0.000 0.304 122 M C -1.461 174.702 176.300 -0.229 0.000 1.019 122 M CA -0.465 54.761 55.300 -0.123 0.000 0.922 122 M CB 2.265 34.901 32.600 0.060 0.000 1.600 122 M HN 0.620 nan 8.290 nan 0.000 0.433 123 W N 4.878 126.103 121.300 -0.125 0.000 2.551 123 W HA 0.479 5.140 4.660 0.001 0.000 0.330 123 W C -2.809 173.736 176.519 0.044 0.000 1.063 123 W CA -1.624 55.733 57.345 0.019 0.000 1.222 123 W CB 1.754 31.396 29.460 0.303 0.000 1.349 123 W HN 0.361 nan 8.180 nan 0.000 0.536 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.963 63.100 -0.228 0.000 0.800 124 P CB 0.000 31.465 31.700 -0.392 0.000 0.726