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 3gjf_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIERSSGV PDRFSGSKSG NTASLTISGL QAEDEADYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKAXXXXXXA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA PT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.011 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 2 S N 1.177 116.877 115.700 0.000 0.000 2.881 2 S HA 0.076 4.545 4.470 -0.003 0.000 0.228 2 S C 1.024 175.659 174.600 0.058 0.000 0.965 2 S CA 0.616 58.837 58.200 0.034 0.000 0.998 2 S CB -0.024 63.186 63.200 0.017 0.000 0.795 2 S HN 0.337 nan 8.310 nan 0.000 0.518 3 E N 0.365 120.595 120.200 0.050 0.000 2.268 3 E HA 0.048 4.396 4.350 -0.003 0.000 0.195 3 E C -0.668 175.985 176.600 0.088 0.000 0.995 3 E CA 0.091 56.533 56.400 0.069 0.000 0.836 3 E CB -0.205 29.535 29.700 0.066 0.000 0.763 3 E HN 0.403 nan 8.360 nan 0.000 0.491 4 L N 0.965 122.231 121.223 0.072 0.000 2.794 4 L HA -0.162 4.177 4.340 -0.003 0.000 0.613 4 L C -0.609 176.313 176.870 0.087 0.000 1.002 4 L CA 0.889 55.770 54.840 0.068 0.000 1.323 4 L CB -2.035 40.054 42.059 0.050 0.000 1.787 4 L HN -0.042 nan 8.230 nan 0.000 0.859 5 T N 4.787 119.388 114.554 0.078 0.000 2.761 5 T HA 0.548 4.896 4.350 -0.003 0.000 0.296 5 T C 0.280 175.041 174.700 0.101 0.000 0.934 5 T CA -0.425 61.725 62.100 0.083 0.000 1.091 5 T CB 0.916 69.825 68.868 0.068 0.000 0.896 5 T HN 0.465 nan 8.240 nan 0.000 0.515 6 Q N 2.921 122.787 119.800 0.110 0.000 2.399 6 Q HA 0.455 4.793 4.340 -0.003 0.000 0.276 6 Q C -2.408 173.651 176.000 0.099 0.000 1.098 6 Q CA -2.407 53.474 55.803 0.130 0.000 0.827 6 Q CB 1.724 30.555 28.738 0.156 0.000 1.386 6 Q HN 0.404 nan 8.270 nan 0.000 0.443 7 P HA 0.032 nan 4.420 nan 0.000 0.271 7 P C -0.212 177.125 177.300 0.062 0.000 1.218 7 P CA 0.036 63.177 63.100 0.069 0.000 0.780 7 P CB 1.174 32.911 31.700 0.061 0.000 0.901 8 R N 1.076 121.607 120.500 0.050 0.000 2.081 8 R HA -0.002 4.336 4.340 -0.003 0.000 0.235 8 R C 0.077 176.403 176.300 0.043 0.000 1.131 8 R CA 1.269 57.396 56.100 0.045 0.000 0.960 8 R CB 0.094 30.419 30.300 0.041 0.000 0.856 8 R HN 0.502 nan 8.270 nan 0.000 0.436 9 S N -0.904 114.821 115.700 0.043 0.000 2.533 9 S HA 0.444 4.913 4.470 -0.003 0.000 0.271 9 S C -1.369 173.251 174.600 0.034 0.000 1.143 9 S CA -0.636 57.590 58.200 0.042 0.000 0.891 9 S CB 2.248 65.472 63.200 0.040 0.000 1.105 9 S HN 0.176 nan 8.310 nan 0.000 0.468 10 V N -0.056 119.876 119.914 0.029 0.000 3.078 10 V HA 1.068 5.186 4.120 -0.003 0.000 0.311 10 V C -0.606 175.494 176.094 0.011 0.000 1.138 10 V CA -0.731 61.574 62.300 0.009 0.000 1.007 10 V CB 1.672 33.485 31.823 -0.017 0.000 1.045 10 V HN 1.104 nan 8.190 nan 0.000 0.432 11 S N 0.516 116.217 115.700 0.001 0.000 2.596 11 S HA 1.028 5.496 4.470 -0.003 0.000 0.270 11 S C -0.339 174.256 174.600 -0.008 0.000 1.155 11 S CA -0.165 58.040 58.200 0.008 0.000 0.827 11 S CB 1.492 64.708 63.200 0.027 0.000 1.130 11 S HN 2.525 nan 8.310 nan 0.000 0.467 12 G N 0.201 108.999 108.800 -0.004 0.000 2.632 12 G HA2 0.557 4.516 3.960 -0.003 0.000 0.292 12 G HA3 0.557 4.516 3.960 -0.003 0.000 0.292 12 G C -1.118 173.780 174.900 -0.002 0.000 1.465 12 G CA -0.644 44.447 45.100 -0.014 0.000 0.824 12 G HN 0.803 nan 8.290 nan 0.000 0.509 13 S N 0.890 116.587 115.700 -0.005 0.000 2.632 13 S HA 0.578 5.046 4.470 -0.003 0.000 0.267 13 S C -2.220 172.375 174.600 -0.009 0.000 1.276 13 S CA -0.711 57.490 58.200 0.002 0.000 0.998 13 S CB 1.213 64.414 63.200 0.002 0.000 0.953 13 S HN 0.433 nan 8.310 nan 0.000 0.547 14 P HA 0.132 nan 4.420 nan 0.000 0.265 14 P C 0.902 178.188 177.300 -0.023 0.000 1.187 14 P CA 1.127 64.219 63.100 -0.013 0.000 0.766 14 P CB 0.105 31.802 31.700 -0.006 0.000 0.820 15 G N 1.225 110.004 108.800 -0.035 0.000 2.253 15 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.251 15 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.251 15 G C 0.304 175.173 174.900 -0.053 0.000 0.998 15 G CA -0.070 45.005 45.100 -0.042 0.000 0.621 15 G HN 0.576 nan 8.290 nan 0.000 0.524 16 Q N 0.152 119.921 119.800 -0.053 0.000 2.272 16 Q HA 0.666 5.004 4.340 -0.003 0.000 0.192 16 Q C -0.106 175.840 176.000 -0.089 0.000 1.059 16 Q CA 0.108 55.875 55.803 -0.060 0.000 1.084 16 Q CB 0.899 29.610 28.738 -0.046 0.000 1.139 16 Q HN 0.284 nan 8.270 nan 0.000 0.593 17 S N 0.096 115.741 115.700 -0.093 0.000 2.536 17 S HA 0.614 5.082 4.470 -0.003 0.000 0.298 17 S C -0.839 173.690 174.600 -0.118 0.000 1.083 17 S CA -0.846 57.279 58.200 -0.126 0.000 0.995 17 S CB 1.630 64.758 63.200 -0.119 0.000 1.058 17 S HN 0.440 nan 8.310 nan 0.000 0.488 18 V N -0.105 119.717 119.914 -0.154 0.000 2.960 18 V HA 0.897 5.015 4.120 -0.003 0.000 0.315 18 V C -0.496 175.496 176.094 -0.169 0.000 1.087 18 V CA -0.608 61.608 62.300 -0.139 0.000 0.982 18 V CB 1.750 33.488 31.823 -0.142 0.000 1.039 18 V HN 0.747 nan 8.190 nan 0.000 0.437 19 T N 3.482 117.957 114.554 -0.131 0.000 2.876 19 T HA 0.738 5.086 4.350 -0.003 0.000 0.289 19 T C -0.608 174.030 174.700 -0.102 0.000 1.014 19 T CA -0.188 61.829 62.100 -0.138 0.000 0.986 19 T CB 1.434 70.247 68.868 -0.093 0.000 1.021 19 T HN 0.676 nan 8.240 nan 0.000 0.458 20 I N 2.864 123.358 120.570 -0.126 0.000 2.418 20 I HA 0.389 4.557 4.170 -0.003 0.000 0.287 20 I C 0.483 176.668 176.117 0.114 0.000 1.008 20 I CA -0.741 60.549 61.300 -0.017 0.000 1.104 20 I CB 1.885 39.857 38.000 -0.048 0.000 1.264 20 I HN 0.671 nan 8.210 nan 0.000 0.438 21 S N 4.261 120.064 115.700 0.173 0.000 2.687 21 S HA 0.597 5.066 4.470 -0.003 0.000 0.283 21 S C -0.487 174.302 174.600 0.316 0.000 1.170 21 S CA -0.704 57.632 58.200 0.226 0.000 1.008 21 S CB 2.019 65.299 63.200 0.133 0.000 1.026 21 S HN 0.768 nan 8.310 nan 0.000 0.541 22 c N 2.613 121.387 118.600 0.291 0.000 2.781 22 c HA 0.687 5.255 4.570 -0.003 0.000 0.348 22 c C -0.194 173.970 174.090 0.123 0.000 1.051 22 c CA -0.070 56.376 56.329 0.194 0.000 1.347 22 c CB -0.276 42.299 42.510 0.110 0.000 1.846 22 c HN 1.078 nan 8.230 nan 0.000 0.473 23 T N 3.663 118.274 114.554 0.096 0.000 2.794 23 T HA 0.763 5.112 4.350 -0.003 0.000 0.280 23 T C 0.532 175.264 174.700 0.053 0.000 0.987 23 T CA 0.650 62.793 62.100 0.072 0.000 0.993 23 T CB 1.245 70.153 68.868 0.066 0.000 0.939 23 T HN 1.113 nan 8.240 nan 0.000 0.449 24 G N 2.601 111.427 108.800 0.043 0.000 3.234 24 G HA2 0.792 4.751 3.960 -0.003 0.000 0.159 24 G HA3 0.792 4.751 3.960 -0.003 0.000 0.159 24 G C -0.091 174.825 174.900 0.026 0.000 1.175 24 G CA -0.024 45.095 45.100 0.032 0.000 0.900 24 G HN 1.125 nan 8.290 nan 0.000 0.621 25 T N -3.784 110.780 114.554 0.016 0.000 2.696 25 T HA 0.453 4.801 4.350 -0.003 0.000 0.291 25 T C 1.386 176.080 174.700 -0.010 0.000 1.095 25 T CA 0.757 62.861 62.100 0.006 0.000 1.026 25 T CB 1.079 69.952 68.868 0.007 0.000 1.390 25 T HN 0.998 nan 8.240 nan 0.000 0.513 26 S N -0.383 115.300 115.700 -0.027 0.000 2.500 26 S HA -0.069 4.400 4.470 -0.003 0.000 0.239 26 S C 1.664 176.218 174.600 -0.076 0.000 0.989 26 S CA 0.277 58.440 58.200 -0.063 0.000 0.951 26 S CB -0.657 62.502 63.200 -0.067 0.000 0.759 26 S HN 0.680 nan 8.310 nan 0.000 0.523 27 R N 1.279 121.756 120.500 -0.037 0.000 2.235 27 R HA 0.035 4.373 4.340 -0.003 0.000 0.213 27 R C 0.807 177.111 176.300 0.007 0.000 1.059 27 R CA 1.466 57.547 56.100 -0.032 0.000 0.997 27 R CB -0.102 30.178 30.300 -0.033 0.000 0.884 27 R HN 0.807 nan 8.270 nan 0.000 0.462 28 D N -2.307 118.108 120.400 0.024 0.000 2.736 28 D HA -0.028 4.611 4.640 -0.003 0.000 0.146 28 D C 1.252 177.625 176.300 0.122 0.000 1.409 28 D CA -0.513 53.521 54.000 0.057 0.000 1.559 28 D CB -0.249 40.513 40.800 -0.063 0.000 1.683 28 D HN -0.244 nan 8.370 nan 0.000 0.196 29 V N 0.939 120.885 119.914 0.053 0.000 2.282 29 V HA -0.074 4.045 4.120 -0.003 0.000 0.249 29 V C 2.387 178.510 176.094 0.049 0.000 1.057 29 V CA 2.476 64.812 62.300 0.060 0.000 1.032 29 V CB -1.047 30.802 31.823 0.043 0.000 0.645 29 V HN 0.595 nan 8.190 nan 0.000 0.447 30 G N -0.991 107.816 108.800 0.012 0.000 2.712 30 G HA2 0.088 4.046 3.960 -0.003 0.000 0.212 30 G HA3 0.088 4.046 3.960 -0.003 0.000 0.212 30 G C 1.412 176.256 174.900 -0.093 0.000 1.142 30 G CA 0.693 45.778 45.100 -0.025 0.000 0.789 30 G HN 0.596 nan 8.290 nan 0.000 0.535 31 G N -0.877 107.835 108.800 -0.148 0.000 2.492 31 G HA2 0.337 4.295 3.960 -0.003 0.000 0.214 31 G HA3 0.337 4.295 3.960 -0.003 0.000 0.214 31 G C 0.223 174.705 174.900 -0.697 0.000 1.147 31 G CA 0.138 44.955 45.100 -0.472 0.000 0.809 31 G HN 0.355 nan 8.290 nan 0.000 0.533 32 Y N -1.529 118.781 120.300 0.016 0.000 2.669 32 Y HA 0.466 5.015 4.550 -0.003 0.000 0.335 32 Y C -0.053 175.788 175.900 -0.098 0.000 1.116 32 Y CA -1.360 56.733 58.100 -0.012 0.000 1.081 32 Y CB 1.209 39.790 38.460 0.202 0.000 1.297 32 Y HN -0.207 nan 8.280 nan 0.000 0.484 33 N N 0.800 119.410 118.700 -0.148 0.000 2.546 33 N HA 0.127 4.865 4.740 -0.003 0.000 0.286 33 N C -1.490 173.922 175.510 -0.164 0.000 1.259 33 N CA 0.088 53.039 53.050 -0.165 0.000 0.939 33 N CB 0.021 38.389 38.487 -0.199 0.000 1.243 33 N HN 0.501 nan 8.380 nan 0.000 0.511 34 Y N -0.094 120.347 120.300 0.234 0.000 2.553 34 Y HA 0.332 4.880 4.550 -0.003 0.000 0.369 34 Y C 0.069 176.122 175.900 0.255 0.000 0.964 34 Y CA -0.691 57.554 58.100 0.241 0.000 1.156 34 Y CB 0.449 39.037 38.460 0.213 0.000 1.218 34 Y HN -0.230 nan 8.280 nan 0.000 0.630 35 V N 0.762 120.879 119.914 0.338 0.000 2.483 35 V HA 0.632 4.751 4.120 -0.003 0.000 0.295 35 V C 0.141 176.398 176.094 0.271 0.000 1.035 35 V CA -0.427 62.026 62.300 0.254 0.000 0.896 35 V CB 1.802 33.712 31.823 0.145 0.000 0.986 35 V HN 0.433 nan 8.190 nan 0.000 0.447 36 S N 2.331 118.181 115.700 0.250 0.000 2.634 36 S HA 0.753 5.221 4.470 -0.003 0.000 0.296 36 S C -1.615 172.912 174.600 -0.122 0.000 1.104 36 S CA -0.601 57.648 58.200 0.081 0.000 0.920 36 S CB 1.768 64.870 63.200 -0.164 0.000 1.111 36 S HN 0.639 nan 8.310 nan 0.000 0.493 37 W N 0.654 121.938 121.300 -0.025 0.000 2.915 37 W HA 0.646 5.304 4.660 -0.002 0.000 0.337 37 W C -1.441 175.003 176.519 -0.124 0.000 1.102 37 W CA -0.485 56.918 57.345 0.096 0.000 1.224 37 W CB 0.948 30.499 29.460 0.151 0.000 1.416 37 W HN 0.536 nan 8.180 nan 0.000 0.503 38 Y N 1.175 121.758 120.300 0.472 0.000 2.499 38 Y HA 0.395 4.944 4.550 -0.002 0.000 0.347 38 Y C -0.102 175.939 175.900 0.235 0.000 0.987 38 Y CA -1.235 57.041 58.100 0.293 0.000 1.044 38 Y CB 2.394 41.028 38.460 0.289 0.000 1.245 38 Y HN 0.294 nan 8.280 nan 0.000 0.461 39 Q N 2.924 122.822 119.800 0.162 0.000 2.316 39 Q HA 0.385 4.723 4.340 -0.003 0.000 0.264 39 Q C -1.534 174.383 176.000 -0.140 0.000 0.987 39 Q CA -0.816 54.833 55.803 -0.257 0.000 0.852 39 Q CB 1.743 30.322 28.738 -0.265 0.000 1.287 39 Q HN 0.779 nan 8.270 nan 0.000 0.448 40 Q N 3.097 122.755 119.800 -0.237 0.000 2.290 40 Q HA 0.267 4.605 4.340 -0.003 0.000 0.269 40 Q C -1.524 174.356 176.000 -0.201 0.000 1.016 40 Q CA -0.575 55.174 55.803 -0.091 0.000 0.754 40 Q CB 1.081 29.852 28.738 0.054 0.000 1.247 40 Q HN 0.765 nan 8.270 nan 0.000 0.451 41 H N 2.748 121.792 119.070 -0.043 0.000 2.551 41 H HA 0.298 4.853 4.556 -0.003 0.000 0.358 41 H C -2.136 173.183 175.328 -0.015 0.000 1.151 41 H CA -1.360 54.671 56.048 -0.028 0.000 1.374 41 H CB 0.563 30.308 29.762 -0.028 0.000 1.473 41 H HN 0.468 nan 8.280 nan 0.000 0.574 42 P HA 0.011 nan 4.420 nan 0.000 0.264 42 P C 0.701 178.024 177.300 0.039 0.000 1.193 42 P CA 1.128 64.261 63.100 0.056 0.000 0.763 42 P CB 0.464 32.184 31.700 0.033 0.000 0.810 43 G N 1.662 110.476 108.800 0.024 0.000 2.162 43 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.260 43 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.260 43 G C 0.066 174.970 174.900 0.007 0.000 0.976 43 G CA 0.077 45.182 45.100 0.009 0.000 0.655 43 G HN 0.553 nan 8.290 nan 0.000 0.533 44 K N -0.149 120.262 120.400 0.019 0.000 2.340 44 K HA 0.775 5.093 4.320 -0.003 0.000 0.244 44 K C 0.528 177.128 176.600 -0.000 0.000 0.973 44 K CA -0.335 55.962 56.287 0.016 0.000 0.828 44 K CB 1.900 34.427 32.500 0.045 0.000 1.226 44 K HN 0.465 nan 8.250 nan 0.000 0.437 45 A N 2.153 124.967 122.820 -0.009 0.000 2.425 45 A HA 0.326 4.645 4.320 -0.003 0.000 0.242 45 A C -2.263 175.315 177.584 -0.010 0.000 1.077 45 A CA -0.949 51.071 52.037 -0.029 0.000 0.781 45 A CB -0.556 18.429 19.000 -0.026 0.000 1.020 45 A HN 0.368 nan 8.150 nan 0.000 0.494 46 P HA 0.185 nan 4.420 nan 0.000 0.269 46 P C -0.628 176.751 177.300 0.132 0.000 1.209 46 P CA 0.017 63.134 63.100 0.027 0.000 0.776 46 P CB 0.431 32.066 31.700 -0.109 0.000 0.876 47 K N 2.922 123.435 120.400 0.188 0.000 2.323 47 K HA 0.361 4.680 4.320 -0.003 0.000 0.259 47 K C -0.859 175.830 176.600 0.148 0.000 0.947 47 K CA -0.977 55.399 56.287 0.149 0.000 0.819 47 K CB 0.748 33.287 32.500 0.064 0.000 1.109 47 K HN 0.255 nan 8.250 nan 0.000 0.429 48 L N 6.714 127.944 121.223 0.011 0.000 2.462 48 L HA 0.132 4.470 4.340 -0.003 0.000 0.272 48 L C 0.559 177.316 176.870 -0.188 0.000 1.166 48 L CA 0.660 55.288 54.840 -0.353 0.000 0.880 48 L CB 0.440 42.281 42.059 -0.364 0.000 1.142 48 L HN 0.825 nan 8.230 nan 0.000 0.473 49 I N 2.531 122.998 120.570 -0.172 0.000 4.244 49 I HA 0.386 4.554 4.170 -0.003 0.000 0.318 49 I C -0.065 176.030 176.117 -0.037 0.000 1.282 49 I CA -0.028 61.210 61.300 -0.103 0.000 1.276 49 I CB 0.464 38.374 38.000 -0.150 0.000 1.183 49 I HN 0.239 nan 8.210 nan 0.000 0.431 50 I N 2.349 122.929 120.570 0.016 0.000 2.619 50 I HA 0.434 4.602 4.170 -0.003 0.000 0.292 50 I C -1.099 175.064 176.117 0.077 0.000 1.100 50 I CA -0.310 61.032 61.300 0.070 0.000 1.043 50 I CB 1.720 39.861 38.000 0.235 0.000 1.239 50 I HN 0.355 nan 8.210 nan 0.000 0.420 51 H N 1.806 120.893 119.070 0.028 0.000 2.946 51 H HA 0.500 5.055 4.556 -0.003 0.000 0.365 51 H C -0.814 174.579 175.328 0.107 0.000 1.197 51 H CA -0.735 55.325 56.048 0.019 0.000 1.131 51 H CB 1.459 31.181 29.762 -0.066 0.000 1.849 51 H HN 0.559 nan 8.280 nan 0.000 0.555 52 D N 1.267 121.823 120.400 0.259 0.000 2.689 52 D HA -0.221 4.418 4.640 -0.003 0.000 0.237 52 D C 0.464 176.833 176.300 0.115 0.000 1.148 52 D CA 1.088 55.228 54.000 0.233 0.000 0.656 52 D CB -0.891 40.060 40.800 0.252 0.000 1.050 52 D HN 0.637 nan 8.370 nan 0.000 0.426 53 V N -2.107 117.903 119.914 0.161 0.000 0.481 53 V HA -0.420 3.698 4.120 -0.003 0.000 0.092 53 V C 1.783 177.962 176.094 0.141 0.000 2.400 53 V CA 2.733 65.135 62.300 0.170 0.000 3.646 53 V CB -1.510 30.384 31.823 0.119 0.000 0.927 53 V HN 0.573 nan 8.190 nan 0.000 0.973 54 I N -2.497 118.098 120.570 0.041 0.000 4.403 54 I HA 0.448 4.616 4.170 -0.003 0.000 0.331 54 I C 0.464 176.540 176.117 -0.069 0.000 1.327 54 I CA 0.048 61.351 61.300 0.005 0.000 1.175 54 I CB 0.477 38.480 38.000 0.005 0.000 1.165 54 I HN 0.242 nan 8.210 nan 0.000 0.413 55 E N 3.584 123.667 120.200 -0.196 0.000 2.259 55 E HA 0.342 4.690 4.350 -0.003 0.000 0.281 55 E C -0.610 175.795 176.600 -0.325 0.000 1.037 55 E CA -0.126 56.073 56.400 -0.335 0.000 0.854 55 E CB 1.312 30.630 29.700 -0.636 0.000 1.051 55 E HN 0.349 nan 8.360 nan 0.000 0.409 56 R N 1.209 121.631 120.500 -0.129 0.000 2.410 56 R HA 0.263 4.602 4.340 -0.003 0.000 0.288 56 R C 0.369 176.681 176.300 0.019 0.000 1.051 56 R CA -0.230 55.843 56.100 -0.045 0.000 1.021 56 R CB 0.896 31.194 30.300 -0.003 0.000 1.032 56 R HN 0.386 nan 8.270 nan 0.000 0.481 57 S N 0.617 116.346 115.700 0.049 0.000 2.608 57 S HA 0.010 4.479 4.470 -0.003 0.000 0.261 57 S C 0.166 174.780 174.600 0.023 0.000 1.314 57 S CA -0.530 57.715 58.200 0.074 0.000 0.992 57 S CB 1.168 64.380 63.200 0.019 0.000 0.935 57 S HN 0.610 nan 8.310 nan 0.000 0.564 58 S N 0.171 115.880 115.700 0.016 0.000 2.537 58 S HA 0.409 4.877 4.470 -0.003 0.000 0.286 58 S C 1.322 175.917 174.600 -0.008 0.000 1.299 58 S CA 0.541 58.745 58.200 0.006 0.000 1.067 58 S CB -0.515 62.686 63.200 0.000 0.000 0.864 58 S HN 1.333 nan 8.310 nan 0.000 0.494 59 G N 2.813 111.611 108.800 -0.003 0.000 2.217 59 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.246 59 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.246 59 G C 0.037 174.931 174.900 -0.011 0.000 0.990 59 G CA 0.035 45.131 45.100 -0.006 0.000 0.627 59 G HN 1.098 nan 8.290 nan 0.000 0.522 60 V N 4.042 123.942 119.914 -0.023 0.000 2.432 60 V HA 0.472 4.590 4.120 -0.003 0.000 0.271 60 V C -0.830 175.293 176.094 0.049 0.000 1.046 60 V CA -1.087 61.186 62.300 -0.045 0.000 0.945 60 V CB 1.215 32.974 31.823 -0.107 0.000 0.992 60 V HN 0.315 nan 8.190 nan 0.000 0.471 61 P HA 0.250 nan 4.420 nan 0.000 0.274 61 P C 0.029 177.431 177.300 0.169 0.000 1.246 61 P CA -0.382 62.809 63.100 0.151 0.000 0.795 61 P CB 1.146 32.949 31.700 0.172 0.000 1.006 62 D N -0.087 120.367 120.400 0.090 0.000 2.310 62 D HA -0.127 4.512 4.640 -0.003 0.000 0.212 62 D C 1.944 178.264 176.300 0.035 0.000 0.965 62 D CA 0.868 54.902 54.000 0.057 0.000 0.879 62 D CB -0.265 40.549 40.800 0.023 0.000 0.921 62 D HN 0.500 nan 8.370 nan 0.000 0.510 63 R N -0.008 120.503 120.500 0.018 0.000 2.241 63 R HA -0.082 4.257 4.340 -0.003 0.000 0.224 63 R C 0.057 176.212 176.300 -0.241 0.000 1.101 63 R CA 0.496 56.528 56.100 -0.114 0.000 0.995 63 R CB -0.603 29.598 30.300 -0.166 0.000 0.870 63 R HN 0.070 nan 8.270 nan 0.000 0.463 64 F N 2.352 122.261 119.950 -0.069 0.000 2.391 64 F HA 0.251 4.777 4.527 -0.003 0.000 0.359 64 F C 0.218 175.949 175.800 -0.114 0.000 1.122 64 F CA -0.576 57.361 58.000 -0.106 0.000 1.120 64 F CB 1.540 40.499 39.000 -0.068 0.000 1.142 64 F HN 0.046 nan 8.300 nan 0.000 0.483 65 S N 1.822 117.506 115.700 -0.027 0.000 2.536 65 S HA 0.904 5.373 4.470 -0.003 0.000 0.287 65 S C -0.454 174.075 174.600 -0.118 0.000 1.101 65 S CA -0.865 57.304 58.200 -0.050 0.000 0.950 65 S CB 1.764 64.933 63.200 -0.051 0.000 1.056 65 S HN 0.781 nan 8.310 nan 0.000 0.481 66 G N 0.733 109.494 108.800 -0.065 0.000 2.454 66 G HA2 0.768 4.727 3.960 -0.003 0.000 0.329 66 G HA3 0.768 4.727 3.960 -0.003 0.000 0.329 66 G C -0.623 174.301 174.900 0.041 0.000 1.177 66 G CA -0.584 44.495 45.100 -0.034 0.000 0.951 66 G HN 1.611 nan 8.290 nan 0.000 0.485 67 S N -0.648 115.114 115.700 0.102 0.000 2.636 67 S HA 0.812 5.280 4.470 -0.003 0.000 0.268 67 S C -1.083 173.604 174.600 0.146 0.000 1.159 67 S CA -1.023 57.233 58.200 0.094 0.000 0.815 67 S CB 2.174 65.400 63.200 0.043 0.000 1.130 67 S HN 1.211 nan 8.310 nan 0.000 0.471 68 K N -0.836 119.627 120.400 0.106 0.000 2.551 68 K HA 0.785 5.103 4.320 -0.003 0.000 0.269 68 K C -1.605 175.034 176.600 0.065 0.000 0.949 68 K CA -0.638 55.712 56.287 0.105 0.000 0.849 68 K CB 1.905 34.476 32.500 0.118 0.000 1.411 68 K HN 0.685 nan 8.250 nan 0.000 0.432 69 S N 0.993 116.729 115.700 0.059 0.000 2.733 69 S HA 0.611 5.080 4.470 -0.003 0.000 0.294 69 S C 0.462 175.083 174.600 0.035 0.000 1.149 69 S CA 0.569 58.792 58.200 0.038 0.000 1.034 69 S CB 0.611 63.830 63.200 0.033 0.000 1.015 69 S HN 1.355 nan 8.310 nan 0.000 0.486 70 G N 5.385 114.198 108.800 0.021 0.000 2.596 70 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.304 70 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.304 70 G C 0.509 175.421 174.900 0.020 0.000 1.189 70 G CA 0.769 45.877 45.100 0.014 0.000 0.986 70 G HN 0.787 nan 8.290 nan 0.000 0.548 71 N N 0.832 119.546 118.700 0.023 0.000 2.398 71 N HA 0.283 5.022 4.740 -0.003 0.000 0.188 71 N C -0.278 175.262 175.510 0.049 0.000 1.122 71 N CA 0.630 53.697 53.050 0.029 0.000 0.866 71 N CB 0.366 38.866 38.487 0.021 0.000 0.970 71 N HN 0.395 nan 8.380 nan 0.000 0.462 72 T N 0.578 115.169 114.554 0.063 0.000 2.809 72 T HA 0.558 4.906 4.350 -0.003 0.000 0.284 72 T C -0.422 174.354 174.700 0.127 0.000 0.992 72 T CA -0.642 61.512 62.100 0.091 0.000 0.957 72 T CB 1.757 70.675 68.868 0.083 0.000 0.942 72 T HN 0.043 nan 8.240 nan 0.000 0.439 73 A N 2.862 125.791 122.820 0.182 0.000 2.282 73 A HA 0.872 5.190 4.320 -0.003 0.000 0.319 73 A C -0.046 177.781 177.584 0.404 0.000 1.121 73 A CA -0.612 51.596 52.037 0.286 0.000 0.836 73 A CB 0.763 19.952 19.000 0.314 0.000 1.146 73 A HN 0.723 nan 8.150 nan 0.000 0.494 74 S N -0.209 115.714 115.700 0.371 0.000 2.549 74 S HA 0.598 5.067 4.470 -0.003 0.000 0.280 74 S C -1.256 173.274 174.600 -0.118 0.000 1.109 74 S CA -0.455 57.864 58.200 0.197 0.000 0.905 74 S CB 1.515 64.749 63.200 0.057 0.000 1.081 74 S HN 0.872 nan 8.310 nan 0.000 0.477 75 L N 2.448 123.305 121.223 -0.610 0.000 2.325 75 L HA 0.686 5.025 4.340 -0.003 0.000 0.281 75 L C -0.769 175.800 176.870 -0.501 0.000 1.004 75 L CA 0.287 54.571 54.840 -0.927 0.000 0.823 75 L CB 1.413 42.404 42.059 -1.781 0.000 1.236 75 L HN 0.669 nan 8.230 nan 0.000 0.415 76 T N 6.506 120.848 114.554 -0.353 0.000 2.797 76 T HA 0.607 4.956 4.350 -0.003 0.000 0.279 76 T C -0.184 174.320 174.700 -0.327 0.000 0.991 76 T CA -0.098 61.835 62.100 -0.279 0.000 0.979 76 T CB 0.878 69.632 68.868 -0.190 0.000 0.943 76 T HN 0.433 nan 8.240 nan 0.000 0.444 77 I N 3.486 123.825 120.570 -0.385 0.000 2.354 77 I HA 0.359 4.527 4.170 -0.003 0.000 0.286 77 I C 0.584 176.467 176.117 -0.390 0.000 1.007 77 I CA -0.617 60.351 61.300 -0.553 0.000 1.167 77 I CB 1.332 38.940 38.000 -0.653 0.000 1.320 77 I HN 0.635 nan 8.210 nan 0.000 0.458 78 S N 3.611 119.098 115.700 -0.356 0.000 2.681 78 S HA 0.748 5.216 4.470 -0.003 0.000 0.299 78 S C 0.772 175.237 174.600 -0.225 0.000 1.113 78 S CA -0.005 58.056 58.200 -0.231 0.000 1.013 78 S CB 1.765 64.865 63.200 -0.168 0.000 1.076 78 S HN 1.137 nan 8.310 nan 0.000 0.534 79 G N 0.309 109.021 108.800 -0.148 0.000 2.246 79 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.273 79 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.273 79 G C -0.163 174.667 174.900 -0.117 0.000 1.055 79 G CA -0.045 44.987 45.100 -0.113 0.000 0.851 79 G HN 0.905 nan 8.290 nan 0.000 0.500 80 L N 0.019 121.168 121.223 -0.124 0.000 2.615 80 L HA 0.221 4.559 4.340 -0.003 0.000 0.284 80 L C 0.829 177.670 176.870 -0.047 0.000 1.237 80 L CA 0.973 55.750 54.840 -0.105 0.000 0.905 80 L CB 0.233 42.241 42.059 -0.086 0.000 1.149 80 L HN 0.585 nan 8.230 nan 0.000 0.499 81 Q N 2.635 122.425 119.800 -0.015 0.000 2.399 81 Q HA 0.564 4.903 4.340 -0.003 0.000 0.276 81 Q C 0.806 176.833 176.000 0.045 0.000 1.098 81 Q CA -0.304 55.509 55.803 0.017 0.000 0.827 81 Q CB 1.455 30.213 28.738 0.034 0.000 1.386 81 Q HN 0.704 nan 8.270 nan 0.000 0.443 82 A N 1.311 124.152 122.820 0.034 0.000 1.917 82 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 82 A C 1.635 179.268 177.584 0.082 0.000 1.182 82 A CA 2.034 54.093 52.037 0.037 0.000 0.633 82 A CB -0.455 18.539 19.000 -0.009 0.000 0.819 82 A HN 0.822 nan 8.150 nan 0.000 0.448 83 E N 0.107 120.364 120.200 0.094 0.000 2.478 83 E HA -0.143 4.205 4.350 -0.003 0.000 0.198 83 E C 0.132 176.917 176.600 0.309 0.000 1.046 83 E CA 0.992 57.479 56.400 0.146 0.000 0.870 83 E CB -0.500 29.246 29.700 0.076 0.000 0.818 83 E HN 0.529 nan 8.360 nan 0.000 0.527 84 D N 1.658 122.221 120.400 0.272 0.000 2.348 84 D HA -0.031 4.607 4.640 -0.003 0.000 0.216 84 D C 0.057 176.568 176.300 0.351 0.000 0.970 84 D CA 0.389 54.606 54.000 0.361 0.000 0.889 84 D CB -0.084 40.849 40.800 0.222 0.000 0.912 84 D HN 0.347 nan 8.370 nan 0.000 0.524 85 E N 0.525 120.879 120.200 0.257 0.000 2.415 85 E HA 0.341 4.690 4.350 -0.003 0.000 0.260 85 E C -0.188 176.488 176.600 0.127 0.000 1.016 85 E CA 0.061 56.585 56.400 0.206 0.000 0.924 85 E CB 0.719 30.521 29.700 0.170 0.000 0.961 85 E HN 0.112 nan 8.360 nan 0.000 0.459 86 A N 4.093 126.958 122.820 0.076 0.000 2.490 86 A HA 0.231 4.549 4.320 -0.003 0.000 0.292 86 A C -1.634 175.878 177.584 -0.120 0.000 1.047 86 A CA -0.945 50.956 52.037 -0.227 0.000 0.632 86 A CB 1.061 19.553 19.000 -0.848 0.000 1.323 86 A HN 0.490 nan 8.150 nan 0.000 0.448 87 D N 0.362 120.623 120.400 -0.231 0.000 2.210 87 D HA 0.560 5.199 4.640 -0.003 0.000 0.249 87 D C -1.371 174.712 176.300 -0.361 0.000 1.078 87 D CA 0.877 54.772 54.000 -0.175 0.000 0.875 87 D CB 0.871 41.612 40.800 -0.099 0.000 1.175 87 D HN 0.367 nan 8.370 nan 0.000 0.440 88 Y N 1.203 121.427 120.300 -0.128 0.000 2.364 88 Y HA 0.341 4.889 4.550 -0.002 0.000 0.340 88 Y C -0.527 175.371 175.900 -0.003 0.000 0.975 88 Y CA -0.866 57.287 58.100 0.088 0.000 1.089 88 Y CB 1.326 39.901 38.460 0.192 0.000 1.192 88 Y HN 0.240 nan 8.280 nan 0.000 0.454 89 Y N 2.097 122.710 120.300 0.522 0.000 2.350 89 Y HA 0.477 5.025 4.550 -0.003 0.000 0.338 89 Y C 0.331 176.472 175.900 0.401 0.000 0.961 89 Y CA -1.379 56.987 58.100 0.444 0.000 1.100 89 Y CB 1.145 39.836 38.460 0.385 0.000 1.179 89 Y HN 0.772 nan 8.280 nan 0.000 0.454 90 c N 0.703 119.349 118.600 0.077 0.000 2.470 90 c HA 0.727 5.296 4.570 -0.003 0.000 0.350 90 c C -0.588 173.551 174.090 0.081 0.000 1.341 90 c CA -0.873 55.139 56.329 -0.527 0.000 2.440 90 c CB 0.567 42.317 42.510 -1.267 0.000 2.295 90 c HN 1.028 nan 8.230 nan 0.000 0.645 91 W N 0.468 121.596 121.300 -0.287 0.000 3.571 91 W HA 0.543 5.201 4.660 -0.003 0.000 0.294 91 W C -1.072 175.330 176.519 -0.195 0.000 1.257 91 W CA 0.080 57.268 57.345 -0.263 0.000 1.206 91 W CB 1.276 30.578 29.460 -0.263 0.000 1.325 91 W HN 1.013 nan 8.180 nan 0.000 0.546 92 S N 4.736 120.031 115.700 -0.675 0.000 2.541 92 S HA 0.542 5.010 4.470 -0.003 0.000 0.271 92 S C -1.386 172.744 174.600 -0.784 0.000 1.133 92 S CA -0.686 57.193 58.200 -0.535 0.000 0.876 92 S CB 0.628 63.722 63.200 -0.177 0.000 1.105 92 S HN 0.565 nan 8.310 nan 0.000 0.470 93 F N 3.585 123.173 119.950 -0.604 0.000 2.563 93 F HA 0.509 5.034 4.527 -0.003 0.000 0.363 93 F C 0.663 176.214 175.800 -0.415 0.000 1.123 93 F CA 0.292 58.056 58.000 -0.394 0.000 1.307 93 F CB 0.825 39.658 39.000 -0.278 0.000 1.115 93 F HN 0.618 nan 8.300 nan 0.000 0.592 94 A N 4.332 126.392 122.820 -1.267 0.000 2.663 94 A HA 0.541 4.859 4.320 -0.003 0.000 0.273 94 A C 1.014 177.739 177.584 -1.432 0.000 0.932 94 A CA 0.257 51.594 52.037 -1.166 0.000 1.055 94 A CB -0.603 17.705 19.000 -1.153 0.000 1.206 94 A HN 1.764 nan 8.150 nan 0.000 0.485 95 G N 0.884 108.393 108.800 -2.151 0.000 4.754 95 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.222 95 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.222 95 G C 1.473 175.955 174.900 -0.697 0.000 1.377 95 G CA 1.169 45.562 45.100 -1.179 0.000 0.942 95 G HN 1.770 nan 8.290 nan 0.000 0.671 96 S N 0.092 115.436 115.700 -0.592 0.000 2.539 96 S HA 0.628 5.096 4.470 -0.003 0.000 0.221 96 S C 0.245 174.762 174.600 -0.138 0.000 0.987 96 S CA 0.791 58.849 58.200 -0.237 0.000 0.929 96 S CB 0.050 63.221 63.200 -0.050 0.000 0.832 96 S HN 2.017 nan 8.310 nan 0.000 0.492 97 Y N -2.459 117.634 120.300 -0.346 0.000 2.779 97 Y HA 0.735 5.283 4.550 -0.002 0.000 0.340 97 Y C -1.711 173.976 175.900 -0.356 0.000 1.252 97 Y CA -2.197 55.722 58.100 -0.302 0.000 1.072 97 Y CB 0.167 38.521 38.460 -0.177 0.000 1.343 97 Y HN -0.096 nan 8.280 nan 0.000 0.450 98 Y N 0.807 121.110 120.300 0.006 0.000 2.453 98 Y HA 0.725 5.274 4.550 -0.003 0.000 0.326 98 Y C -0.360 175.458 175.900 -0.136 0.000 1.186 98 Y CA -1.608 56.319 58.100 -0.289 0.000 1.200 98 Y CB 1.974 40.297 38.460 -0.228 0.000 1.247 98 Y HN 0.699 nan 8.280 nan 0.000 0.482 99 V N 3.386 123.141 119.914 -0.266 0.000 2.851 99 V HA 0.520 4.638 4.120 -0.003 0.000 0.307 99 V C -1.663 174.290 176.094 -0.236 0.000 1.129 99 V CA -0.983 61.270 62.300 -0.077 0.000 0.932 99 V CB 1.287 33.184 31.823 0.123 0.000 1.024 99 V HN 0.546 nan 8.190 nan 0.000 0.426 100 F N 3.930 123.906 119.950 0.043 0.000 2.377 100 F HA 0.759 5.284 4.527 -0.003 0.000 0.328 100 F C 1.305 177.173 175.800 0.113 0.000 1.094 100 F CA 0.713 58.788 58.000 0.125 0.000 1.093 100 F CB 1.580 40.642 39.000 0.103 0.000 1.214 100 F HN 0.693 nan 8.300 nan 0.000 0.518 101 G N -0.122 108.888 108.800 0.350 0.000 2.684 101 G HA2 0.277 4.236 3.960 -0.003 0.000 0.255 101 G HA3 0.277 4.236 3.960 -0.003 0.000 0.255 101 G C 0.818 175.923 174.900 0.341 0.000 1.219 101 G CA 0.015 45.271 45.100 0.261 0.000 0.901 101 G HN 0.750 nan 8.290 nan 0.000 0.548 102 T N -2.670 112.021 114.554 0.229 0.000 3.085 102 T HA 0.387 4.735 4.350 -0.003 0.000 0.263 102 T C 1.243 176.054 174.700 0.185 0.000 1.127 102 T CA 0.894 63.119 62.100 0.208 0.000 1.103 102 T CB -0.453 68.493 68.868 0.130 0.000 0.921 102 T HN 2.265 nan 8.240 nan 0.000 0.510 103 G N -0.089 108.751 108.800 0.067 0.000 2.785 103 G HA2 0.112 4.070 3.960 -0.003 0.000 0.686 103 G HA3 0.112 4.070 3.960 -0.003 0.000 0.686 103 G C -0.631 174.167 174.900 -0.170 0.000 1.155 103 G CA -0.599 44.245 45.100 -0.427 0.000 0.760 103 G HN 0.505 nan 8.290 nan 0.000 0.624 104 T N 1.660 116.127 114.554 -0.145 0.000 2.879 104 T HA 0.522 4.870 4.350 -0.003 0.000 0.290 104 T C -0.484 174.244 174.700 0.047 0.000 0.993 104 T CA -0.249 61.862 62.100 0.018 0.000 0.975 104 T CB 1.772 70.705 68.868 0.108 0.000 0.981 104 T HN 0.844 nan 8.240 nan 0.000 0.439 105 D N 2.441 122.870 120.400 0.050 0.000 2.312 105 D HA 0.349 4.988 4.640 -0.003 0.000 0.252 105 D C -0.551 175.816 176.300 0.112 0.000 1.150 105 D CA -0.214 53.835 54.000 0.081 0.000 0.870 105 D CB 0.819 41.658 40.800 0.066 0.000 1.153 105 D HN 0.154 nan 8.370 nan 0.000 0.457 106 V N 4.451 124.467 119.914 0.169 0.000 2.347 106 V HA 0.316 4.435 4.120 -0.003 0.000 0.280 106 V C 0.287 176.457 176.094 0.126 0.000 1.021 106 V CA -0.570 61.809 62.300 0.133 0.000 0.847 106 V CB 1.403 33.311 31.823 0.142 0.000 0.990 106 V HN 0.654 nan 8.190 nan 0.000 0.444 107 T N 4.750 119.359 114.554 0.092 0.000 2.799 107 T HA 0.483 4.832 4.350 -0.003 0.000 0.286 107 T C -0.162 174.589 174.700 0.084 0.000 0.973 107 T CA -0.332 61.830 62.100 0.103 0.000 1.035 107 T CB 1.611 70.534 68.868 0.093 0.000 0.932 107 T HN 0.311 nan 8.240 nan 0.000 0.469 108 V N 5.443 125.418 119.914 0.102 0.000 2.328 108 V HA 0.322 4.440 4.120 -0.003 0.000 0.278 108 V C 0.283 176.433 176.094 0.093 0.000 1.021 108 V CA -0.733 61.613 62.300 0.076 0.000 0.838 108 V CB 0.535 32.397 31.823 0.064 0.000 0.999 108 V HN 0.728 nan 8.190 nan 0.000 0.447 109 L N 3.799 125.065 121.223 0.073 0.000 2.472 109 L HA 0.560 4.898 4.340 -0.003 0.000 0.260 109 L C 1.518 178.435 176.870 0.078 0.000 1.209 109 L CA 0.701 55.590 54.840 0.082 0.000 0.817 109 L CB 0.226 42.317 42.059 0.054 0.000 1.106 109 L HN 0.850 nan 8.230 nan 0.000 0.479 110 G N 0.078 108.934 108.800 0.094 0.000 2.159 110 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.256 110 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.256 110 G C 0.203 175.152 174.900 0.081 0.000 0.977 110 G CA -0.203 44.943 45.100 0.077 0.000 0.652 110 G HN 0.630 nan 8.290 nan 0.000 0.531 111 Q N 1.031 120.895 119.800 0.107 0.000 2.373 111 Q HA 0.413 4.752 4.340 -0.003 0.000 0.255 111 Q C -1.803 174.258 176.000 0.101 0.000 0.980 111 Q CA -1.109 54.707 55.803 0.022 0.000 0.882 111 Q CB 0.661 29.289 28.738 -0.185 0.000 1.249 111 Q HN 0.339 nan 8.270 nan 0.000 0.438 112 P HA -0.006 nan 4.420 nan 0.000 0.271 112 P C -0.812 176.618 177.300 0.217 0.000 1.216 112 P CA -0.109 63.048 63.100 0.096 0.000 0.776 112 P CB 0.656 32.380 31.700 0.040 0.000 0.881 113 K N 1.719 122.263 120.400 0.240 0.000 2.414 113 K HA 0.371 4.689 4.320 -0.003 0.000 0.272 113 K C -0.627 176.144 176.600 0.286 0.000 0.993 113 K CA -0.261 56.213 56.287 0.312 0.000 0.964 113 K CB 0.104 32.724 32.500 0.201 0.000 0.925 113 K HN 0.587 nan 8.250 nan 0.000 0.487 114 A N 4.015 127.056 122.820 0.368 0.000 2.359 114 A HA 0.238 4.556 4.320 -0.003 0.000 0.303 114 A C -0.970 176.746 177.584 0.221 0.000 1.066 114 A CA -1.072 51.116 52.037 0.252 0.000 0.730 114 A CB 0.731 19.871 19.000 0.233 0.000 1.211 114 A HN 0.922 nan 8.150 nan 0.000 0.439 115 N N 3.681 122.472 118.700 0.152 0.000 2.514 115 N HA 0.295 5.033 4.740 -0.003 0.000 0.277 115 N C -2.804 172.738 175.510 0.053 0.000 1.126 115 N CA -1.346 51.768 53.050 0.106 0.000 0.978 115 N CB 1.071 39.614 38.487 0.094 0.000 1.106 115 N HN 0.305 nan 8.380 nan 0.000 0.461 116 P HA 0.059 nan 4.420 nan 0.000 0.271 116 P C -0.488 176.822 177.300 0.018 0.000 1.226 116 P CA 0.029 63.133 63.100 0.007 0.000 0.765 116 P CB 0.226 31.811 31.700 -0.192 0.000 0.835 117 T N 2.889 117.476 114.554 0.054 0.000 2.832 117 T HA 0.286 4.634 4.350 -0.003 0.000 0.296 117 T C 0.366 175.074 174.700 0.014 0.000 0.968 117 T CA -0.226 61.891 62.100 0.028 0.000 1.107 117 T CB 0.479 69.371 68.868 0.038 0.000 0.916 117 T HN 0.119 nan 8.240 nan 0.000 0.517 118 V N 3.748 123.648 119.914 -0.023 0.000 2.555 118 V HA 0.604 4.723 4.120 -0.003 0.000 0.302 118 V C 0.016 176.072 176.094 -0.062 0.000 1.038 118 V CA -0.775 61.496 62.300 -0.048 0.000 0.887 118 V CB 2.181 33.951 31.823 -0.089 0.000 0.991 118 V HN 1.021 nan 8.190 nan 0.000 0.434 119 T N 5.581 120.097 114.554 -0.064 0.000 2.949 119 T HA 0.586 4.934 4.350 -0.003 0.000 0.300 119 T C -0.944 173.655 174.700 -0.168 0.000 0.988 119 T CA -0.294 61.730 62.100 -0.127 0.000 0.993 119 T CB 1.405 70.248 68.868 -0.043 0.000 0.984 119 T HN 0.419 nan 8.240 nan 0.000 0.442 120 L N 3.644 124.694 121.223 -0.290 0.000 2.346 120 L HA 0.846 5.184 4.340 -0.003 0.000 0.276 120 L C -1.785 174.842 176.870 -0.405 0.000 1.006 120 L CA -0.645 54.079 54.840 -0.194 0.000 0.817 120 L CB 0.880 42.895 42.059 -0.074 0.000 1.272 120 L HN 0.560 nan 8.230 nan 0.000 0.421 121 F N 4.832 124.806 119.950 0.040 0.000 2.546 121 F HA 0.735 5.260 4.527 -0.002 0.000 0.320 121 F C -2.036 173.761 175.800 -0.005 0.000 1.076 121 F CA -1.683 56.330 58.000 0.021 0.000 0.928 121 F CB 1.559 40.556 39.000 -0.005 0.000 1.189 121 F HN 0.405 nan 8.300 nan 0.000 0.465 122 P HA 0.368 nan 4.420 nan 0.000 0.280 122 P C -2.768 174.430 177.300 -0.171 0.000 1.272 122 P CA -1.997 61.074 63.100 -0.048 0.000 0.819 122 P CB 0.232 32.013 31.700 0.136 0.000 1.122 123 P HA 0.085 nan 4.420 nan 0.000 0.268 123 P C 0.006 177.199 177.300 -0.179 0.000 1.208 123 P CA 0.485 63.349 63.100 -0.394 0.000 0.777 123 P CB 0.127 31.414 31.700 -0.688 0.000 0.875 124 S N 0.450 116.080 115.700 -0.116 0.000 2.617 124 S HA 0.096 4.564 4.470 -0.003 0.000 0.269 124 S C 1.595 176.180 174.600 -0.025 0.000 1.292 124 S CA -0.300 57.872 58.200 -0.046 0.000 1.010 124 S CB 0.804 63.976 63.200 -0.047 0.000 0.944 124 S HN 0.486 nan 8.310 nan 0.000 0.536 125 S N 1.465 117.174 115.700 0.014 0.000 2.359 125 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 125 S C 1.544 176.149 174.600 0.008 0.000 1.035 125 S CA 1.871 60.089 58.200 0.029 0.000 1.018 125 S CB -0.511 62.714 63.200 0.041 0.000 0.876 125 S HN 0.692 nan 8.310 nan 0.000 0.448 126 E N 1.296 121.494 120.200 -0.003 0.000 2.055 126 E HA -0.240 4.108 4.350 -0.003 0.000 0.209 126 E C 2.038 178.624 176.600 -0.023 0.000 1.036 126 E CA 1.980 58.372 56.400 -0.013 0.000 0.849 126 E CB -0.511 29.177 29.700 -0.019 0.000 0.767 126 E HN 0.690 nan 8.360 nan 0.000 0.461 127 E N 0.123 120.298 120.200 -0.041 0.000 2.085 127 E HA -0.195 4.154 4.350 -0.003 0.000 0.194 127 E C 2.061 178.632 176.600 -0.049 0.000 0.994 127 E CA 0.979 57.345 56.400 -0.056 0.000 0.801 127 E CB -0.119 29.528 29.700 -0.089 0.000 0.743 127 E HN 0.195 nan 8.360 nan 0.000 0.453 128 L N 0.394 121.593 121.223 -0.039 0.000 2.083 128 L HA -0.218 4.121 4.340 -0.003 0.000 0.209 128 L C 2.620 179.497 176.870 0.011 0.000 1.083 128 L CA 1.286 56.121 54.840 -0.007 0.000 0.752 128 L CB -0.276 41.803 42.059 0.033 0.000 0.899 128 L HN 0.178 nan 8.230 nan 0.000 0.433 129 Q N -0.511 119.294 119.800 0.009 0.000 2.230 129 Q HA -0.066 4.273 4.340 -0.003 0.000 0.202 129 Q C 1.965 177.966 176.000 0.002 0.000 0.963 129 Q CA 1.067 56.876 55.803 0.011 0.000 0.866 129 Q CB -0.077 28.667 28.738 0.010 0.000 0.931 129 Q HN 0.530 nan 8.270 nan 0.000 0.452 130 A N 0.987 123.802 122.820 -0.009 0.000 2.276 130 A HA -0.036 4.283 4.320 -0.003 0.000 0.212 130 A C 0.421 177.996 177.584 -0.014 0.000 1.230 130 A CA 0.013 52.041 52.037 -0.014 0.000 0.844 130 A CB -0.504 18.482 19.000 -0.023 0.000 0.860 130 A HN 0.573 nan 8.150 nan 0.000 0.486 131 N N -0.869 117.827 118.700 -0.006 0.000 2.735 131 N HA -0.143 4.595 4.740 -0.003 0.000 0.248 131 N C -0.942 174.559 175.510 -0.015 0.000 1.083 131 N CA 0.742 53.791 53.050 -0.002 0.000 0.703 131 N CB -0.398 38.091 38.487 0.003 0.000 1.005 131 N HN 0.358 nan 8.380 nan 0.000 0.550 132 K N 0.034 120.414 120.400 -0.034 0.000 2.482 132 K HA 0.779 5.098 4.320 -0.003 0.000 0.257 132 K C -1.022 175.518 176.600 -0.101 0.000 0.969 132 K CA -0.411 55.840 56.287 -0.060 0.000 0.842 132 K CB 2.228 34.690 32.500 -0.064 0.000 1.359 132 K HN 0.188 nan 8.250 nan 0.000 0.441 133 A N 1.068 123.802 122.820 -0.144 0.000 2.466 133 A HA 0.557 4.876 4.320 -0.003 0.000 0.284 133 A C -1.156 176.261 177.584 -0.278 0.000 1.049 133 A CA -0.527 51.356 52.037 -0.256 0.000 0.760 133 A CB 1.115 19.935 19.000 -0.299 0.000 1.274 133 A HN 0.444 nan 8.150 nan 0.000 0.412 134 T N 2.989 117.371 114.554 -0.286 0.000 2.840 134 T HA 0.549 4.897 4.350 -0.003 0.000 0.287 134 T C -0.632 173.898 174.700 -0.282 0.000 0.991 134 T CA -0.257 61.701 62.100 -0.236 0.000 0.964 134 T CB 0.817 69.625 68.868 -0.100 0.000 0.954 134 T HN 0.419 nan 8.240 nan 0.000 0.438 135 L N 3.370 124.381 121.223 -0.353 0.000 2.312 135 L HA 0.582 4.921 4.340 -0.003 0.000 0.281 135 L C -0.298 176.500 176.870 -0.121 0.000 1.070 135 L CA -0.438 54.235 54.840 -0.278 0.000 0.805 135 L CB 1.407 43.238 42.059 -0.381 0.000 1.174 135 L HN 0.391 nan 8.230 nan 0.000 0.434 136 V N 2.373 122.321 119.914 0.057 0.000 2.350 136 V HA 0.307 4.426 4.120 -0.003 0.000 0.285 136 V C -0.619 175.574 176.094 0.165 0.000 1.014 136 V CA -0.581 61.726 62.300 0.013 0.000 0.831 136 V CB 1.571 33.409 31.823 0.025 0.000 1.000 136 V HN 0.855 nan 8.190 nan 0.000 0.433 137 c N 7.703 126.380 118.600 0.128 0.000 2.301 137 c HA 0.706 5.274 4.570 -0.003 0.000 0.323 137 c C -0.340 173.743 174.090 -0.012 0.000 1.265 137 c CA -0.548 55.828 56.329 0.079 0.000 1.503 137 c CB -0.571 41.941 42.510 0.004 0.000 2.195 137 c HN 0.848 nan 8.230 nan 0.000 0.477 138 L N 7.417 128.653 121.223 0.020 0.000 2.313 138 L HA 0.619 4.957 4.340 -0.003 0.000 0.283 138 L C -0.453 176.447 176.870 0.049 0.000 1.013 138 L CA -0.399 54.467 54.840 0.043 0.000 0.816 138 L CB 1.325 43.444 42.059 0.099 0.000 1.236 138 L HN 0.529 nan 8.230 nan 0.000 0.419 139 I N 2.780 123.402 120.570 0.087 0.000 2.382 139 I HA 0.404 4.573 4.170 -0.003 0.000 0.286 139 I C 0.007 176.294 176.117 0.283 0.000 1.002 139 I CA -0.074 61.298 61.300 0.120 0.000 1.135 139 I CB 1.735 39.755 38.000 0.033 0.000 1.288 139 I HN 0.638 nan 8.210 nan 0.000 0.448 140 S N 2.679 118.524 115.700 0.242 0.000 2.671 140 S HA 0.539 5.008 4.470 -0.003 0.000 0.299 140 S C -0.386 174.340 174.600 0.211 0.000 1.116 140 S CA -0.751 57.569 58.200 0.199 0.000 0.912 140 S CB 1.929 65.189 63.200 0.101 0.000 1.130 140 S HN 0.673 nan 8.310 nan 0.000 0.501 141 D N 0.109 120.547 120.400 0.063 0.000 2.723 141 D HA -0.134 4.504 4.640 -0.003 0.000 0.236 141 D C -0.551 175.812 176.300 0.105 0.000 1.138 141 D CA 1.301 55.326 54.000 0.042 0.000 0.676 141 D CB -1.759 39.074 40.800 0.055 0.000 1.069 141 D HN 0.581 nan 8.370 nan 0.000 0.430 142 F N -1.120 118.847 119.950 0.028 0.000 2.522 142 F HA 0.746 5.272 4.527 -0.003 0.000 0.324 142 F C -0.749 175.164 175.800 0.188 0.000 1.077 142 F CA -1.417 56.545 58.000 -0.064 0.000 0.944 142 F CB 1.589 40.342 39.000 -0.412 0.000 1.175 142 F HN -0.105 nan 8.300 nan 0.000 0.468 143 Y N 3.395 123.858 120.300 0.271 0.000 2.482 143 Y HA 0.528 5.076 4.550 -0.003 0.000 0.334 143 Y C -2.877 173.320 175.900 0.495 0.000 1.091 143 Y CA -2.504 55.822 58.100 0.377 0.000 1.027 143 Y CB 2.465 41.072 38.460 0.245 0.000 1.306 143 Y HN 0.532 nan 8.280 nan 0.000 0.446 144 P HA 0.119 nan 4.420 nan 0.000 0.271 144 P C 0.052 177.256 177.300 -0.161 0.000 1.244 144 P CA 0.101 62.724 63.100 -0.796 0.000 0.793 144 P CB 0.746 32.109 31.700 -0.562 0.000 0.984 145 G N -0.607 107.843 108.800 -0.584 0.000 3.581 145 G HA2 0.446 4.404 3.960 -0.003 0.000 0.255 145 G HA3 0.446 4.404 3.960 -0.003 0.000 0.255 145 G C -0.076 174.686 174.900 -0.230 0.000 1.121 145 G CA -0.096 44.505 45.100 -0.830 0.000 1.739 145 G HN 0.691 nan 8.290 nan 0.000 0.646 146 A N 0.018 122.838 122.820 0.001 0.000 2.381 146 A HA 0.638 4.956 4.320 -0.003 0.000 0.299 146 A C 0.518 178.093 177.584 -0.016 0.000 1.049 146 A CA -0.214 51.809 52.037 -0.024 0.000 0.715 146 A CB 1.575 20.532 19.000 -0.071 0.000 1.222 146 A HN 0.831 nan 8.150 nan 0.000 0.428 147 V N -0.435 119.421 119.914 -0.098 0.000 3.251 147 V HA 0.383 4.501 4.120 -0.003 0.000 0.239 147 V C 0.737 176.752 176.094 -0.132 0.000 1.332 147 V CA 0.825 63.014 62.300 -0.185 0.000 1.224 147 V CB -0.839 30.699 31.823 -0.475 0.000 1.004 147 V HN 2.331 nan 8.190 nan 0.000 0.464 148 T N 0.986 115.485 114.554 -0.091 0.000 0.659 148 T HA -0.143 4.205 4.350 -0.003 0.000 0.761 148 T C -0.663 173.975 174.700 -0.104 0.000 0.991 148 T CA 0.611 62.668 62.100 -0.072 0.000 4.013 148 T CB -1.220 67.615 68.868 -0.055 0.000 2.266 148 T HN 1.278 nan 8.240 nan 0.000 0.391 149 V N 5.206 125.068 119.914 -0.086 0.000 2.495 149 V HA 0.886 5.004 4.120 -0.003 0.000 0.298 149 V C 0.712 176.734 176.094 -0.121 0.000 1.031 149 V CA -0.296 61.911 62.300 -0.155 0.000 0.871 149 V CB 1.697 33.437 31.823 -0.139 0.000 0.988 149 V HN 1.413 nan 8.190 nan 0.000 0.432 150 A N 3.213 125.907 122.820 -0.209 0.000 2.355 150 A HA 0.746 5.065 4.320 -0.003 0.000 0.317 150 A C -0.685 176.782 177.584 -0.195 0.000 1.094 150 A CA -0.477 51.499 52.037 -0.101 0.000 0.764 150 A CB 1.010 19.978 19.000 -0.054 0.000 1.230 150 A HN 0.887 nan 8.150 nan 0.000 0.448 151 W N 1.822 123.140 121.300 0.030 0.000 3.434 151 W HA 0.305 4.964 4.660 -0.002 0.000 0.238 151 W C 0.176 176.733 176.519 0.064 0.000 0.910 151 W CA 0.935 58.317 57.345 0.061 0.000 2.222 151 W CB 0.397 29.904 29.460 0.078 0.000 1.131 151 W HN 0.606 nan 8.180 nan 0.000 0.636 152 K N -0.283 120.310 120.400 0.321 0.000 2.532 152 K HA 0.797 5.116 4.320 -0.003 0.000 0.265 152 K C -0.452 176.209 176.600 0.100 0.000 0.948 152 K CA -0.459 55.936 56.287 0.180 0.000 0.842 152 K CB 1.507 34.142 32.500 0.225 0.000 1.392 152 K HN 0.399 nan 8.250 nan 0.000 0.436 161 G N -0.334 108.442 108.800 -0.040 0.000 2.153 161 G HA2 0.002 3.961 3.960 -0.003 0.000 0.252 161 G HA3 0.002 3.961 3.960 -0.003 0.000 0.252 161 G C 0.234 175.058 174.900 -0.127 0.000 0.994 161 G CA 0.422 45.473 45.100 -0.081 0.000 0.698 161 G HN 1.768 nan 8.290 nan 0.000 0.521 162 V N 0.067 119.930 119.914 -0.086 0.000 2.407 162 V HA 0.653 4.771 4.120 -0.003 0.000 0.278 162 V C 0.119 176.225 176.094 0.021 0.000 1.037 162 V CA -0.355 61.898 62.300 -0.079 0.000 0.900 162 V CB 1.709 33.543 31.823 0.019 0.000 0.983 162 V HN 0.336 nan 8.190 nan 0.000 0.459 163 E N 2.349 122.589 120.200 0.065 0.000 2.244 163 E HA 0.600 4.949 4.350 -0.003 0.000 0.260 163 E C -0.935 175.799 176.600 0.224 0.000 0.884 163 E CA -0.186 56.284 56.400 0.117 0.000 0.777 163 E CB 1.881 31.623 29.700 0.069 0.000 1.197 163 E HN 0.739 nan 8.360 nan 0.000 0.416 164 T N 2.178 116.845 114.554 0.189 0.000 2.861 164 T HA 0.428 4.776 4.350 -0.003 0.000 0.287 164 T C -0.323 174.476 174.700 0.166 0.000 1.003 164 T CA -0.950 61.273 62.100 0.206 0.000 0.977 164 T CB 1.323 70.297 68.868 0.177 0.000 0.996 164 T HN 0.522 nan 8.240 nan 0.000 0.448 165 T N 0.965 115.629 114.554 0.183 0.000 2.899 165 T HA 0.393 4.742 4.350 -0.003 0.000 0.295 165 T C 0.152 174.931 174.700 0.132 0.000 1.033 165 T CA -0.815 61.377 62.100 0.153 0.000 1.084 165 T CB 0.341 69.312 68.868 0.171 0.000 0.979 165 T HN 0.403 nan 8.240 nan 0.000 0.532 166 K N 2.600 123.068 120.400 0.113 0.000 2.355 166 K HA 0.244 4.562 4.320 -0.003 0.000 0.270 166 K C -2.093 174.594 176.600 0.146 0.000 1.003 166 K CA -1.440 54.911 56.287 0.107 0.000 0.957 166 K CB 0.238 32.791 32.500 0.088 0.000 0.939 166 K HN 0.567 nan 8.250 nan 0.000 0.482 167 P HA 0.024 nan 4.420 nan 0.000 0.275 167 P C -0.975 176.490 177.300 0.275 0.000 1.228 167 P CA -0.311 62.931 63.100 0.237 0.000 0.786 167 P CB 1.064 32.880 31.700 0.193 0.000 0.927 168 S N 0.797 116.678 115.700 0.303 0.000 2.569 168 S HA 0.425 4.893 4.470 -0.003 0.000 0.280 168 S C -0.448 174.200 174.600 0.080 0.000 1.111 168 S CA -1.074 57.274 58.200 0.246 0.000 0.887 168 S CB 1.727 65.003 63.200 0.127 0.000 1.095 168 S HN 0.323 nan 8.310 nan 0.000 0.476 169 K N 1.328 121.645 120.400 -0.140 0.000 2.401 169 K HA 0.134 4.453 4.320 -0.003 0.000 0.278 169 K C 0.202 176.669 176.600 -0.221 0.000 1.018 169 K CA 0.101 56.129 56.287 -0.432 0.000 0.981 169 K CB 0.414 32.680 32.500 -0.390 0.000 0.933 169 K HN 0.671 nan 8.250 nan 0.000 0.477 170 Q N 0.230 119.887 119.800 -0.240 0.000 2.222 170 Q HA 0.043 4.381 4.340 -0.003 0.000 0.211 170 Q C 1.459 177.390 176.000 -0.115 0.000 1.013 170 Q CA -0.201 55.521 55.803 -0.134 0.000 0.993 170 Q CB 0.852 29.519 28.738 -0.118 0.000 1.151 170 Q HN 0.795 nan 8.270 nan 0.000 0.544 171 S N 0.249 115.903 115.700 -0.078 0.000 2.419 171 S HA -0.157 4.311 4.470 -0.003 0.000 0.233 171 S C 1.063 175.616 174.600 -0.078 0.000 1.016 171 S CA 1.495 59.654 58.200 -0.068 0.000 0.974 171 S CB -0.341 62.831 63.200 -0.048 0.000 0.786 171 S HN 0.747 nan 8.310 nan 0.000 0.492 172 N N 1.463 120.115 118.700 -0.081 0.000 2.313 172 N HA 0.073 4.811 4.740 -0.003 0.000 0.207 172 N C -0.252 175.197 175.510 -0.102 0.000 1.141 172 N CA 0.231 53.235 53.050 -0.077 0.000 0.830 172 N CB -0.957 37.496 38.487 -0.056 0.000 1.008 172 N HN 0.269 nan 8.380 nan 0.000 0.481 173 N N -0.900 117.718 118.700 -0.137 0.000 2.815 173 N HA -0.210 4.529 4.740 -0.003 0.000 0.247 173 N C -0.753 174.632 175.510 -0.208 0.000 1.030 173 N CA 1.081 54.023 53.050 -0.180 0.000 0.881 173 N CB -1.303 37.100 38.487 -0.140 0.000 1.134 173 N HN 0.598 nan 8.380 nan 0.000 0.582 174 K N -0.648 119.647 120.400 -0.176 0.000 2.127 174 K HA 0.429 4.747 4.320 -0.003 0.000 0.240 174 K C -0.042 176.344 176.600 -0.357 0.000 1.024 174 K CA -0.343 55.855 56.287 -0.149 0.000 0.918 174 K CB 0.490 32.945 32.500 -0.075 0.000 1.108 174 K HN -0.002 nan 8.250 nan 0.000 0.485 175 Y N -0.381 119.613 120.300 -0.510 0.000 2.496 175 Y HA 0.545 5.093 4.550 -0.003 0.000 0.331 175 Y C -0.012 175.387 175.900 -0.835 0.000 1.140 175 Y CA -0.741 56.915 58.100 -0.741 0.000 1.166 175 Y CB 1.942 39.750 38.460 -1.088 0.000 1.249 175 Y HN 0.575 nan 8.280 nan 0.000 0.479 176 A N 0.916 123.613 122.820 -0.205 0.000 2.413 176 A HA 0.969 5.287 4.320 -0.003 0.000 0.307 176 A C -1.318 176.424 177.584 0.264 0.000 1.087 176 A CA -0.253 51.822 52.037 0.064 0.000 0.750 176 A CB 1.251 20.293 19.000 0.069 0.000 1.296 176 A HN 0.905 nan 8.150 nan 0.000 0.423 177 A N 0.211 123.262 122.820 0.385 0.000 2.593 177 A HA 0.917 5.235 4.320 -0.003 0.000 0.290 177 A C -0.510 177.187 177.584 0.189 0.000 1.126 177 A CA -0.415 51.792 52.037 0.283 0.000 0.695 177 A CB 1.348 20.530 19.000 0.302 0.000 1.290 177 A HN 1.330 nan 8.150 nan 0.000 0.414 178 S N -0.370 115.424 115.700 0.158 0.000 2.549 178 S HA 0.780 5.249 4.470 -0.003 0.000 0.280 178 S C -0.700 173.959 174.600 0.098 0.000 1.109 178 S CA -0.501 57.746 58.200 0.078 0.000 0.905 178 S CB 1.770 65.031 63.200 0.100 0.000 1.081 178 S HN 1.058 nan 8.310 nan 0.000 0.477 179 S N 1.059 116.773 115.700 0.022 0.000 2.521 179 S HA 0.754 5.222 4.470 -0.003 0.000 0.295 179 S C -2.013 172.622 174.600 0.058 0.000 1.098 179 S CA -0.465 57.864 58.200 0.216 0.000 0.999 179 S CB 0.512 63.978 63.200 0.443 0.000 1.034 179 S HN 0.557 nan 8.310 nan 0.000 0.483 180 Y N 2.947 123.332 120.300 0.142 0.000 2.376 180 Y HA 0.627 5.176 4.550 -0.002 0.000 0.340 180 Y C -0.463 175.224 175.900 -0.355 0.000 0.965 180 Y CA -0.923 57.136 58.100 -0.069 0.000 1.078 180 Y CB 1.723 40.148 38.460 -0.059 0.000 1.193 180 Y HN 0.520 nan 8.280 nan 0.000 0.452 181 L N 2.863 123.755 121.223 -0.551 0.000 2.319 181 L HA 0.628 4.967 4.340 -0.003 0.000 0.281 181 L C -0.370 176.233 176.870 -0.445 0.000 1.005 181 L CA 0.131 54.516 54.840 -0.759 0.000 0.828 181 L CB 1.016 42.183 42.059 -1.487 0.000 1.227 181 L HN 0.600 nan 8.230 nan 0.000 0.415 182 S N 4.039 119.564 115.700 -0.292 0.000 2.566 182 S HA 0.915 5.383 4.470 -0.003 0.000 0.277 182 S C -0.766 173.724 174.600 -0.184 0.000 1.150 182 S CA -0.295 57.781 58.200 -0.206 0.000 1.032 182 S CB 0.538 63.657 63.200 -0.134 0.000 1.157 182 S HN 0.640 nan 8.310 nan 0.000 0.507 183 L N -0.944 120.210 121.223 -0.115 0.000 0.591 183 L HA -0.103 4.235 4.340 -0.003 0.000 0.356 183 L C -0.593 176.255 176.870 -0.037 0.000 0.929 183 L CA -0.671 54.134 54.840 -0.058 0.000 1.223 183 L CB -1.192 40.849 42.059 -0.030 0.000 0.034 183 L HN 0.645 nan 8.230 nan 0.000 0.092 184 T N -0.236 114.332 114.554 0.022 0.000 2.897 184 T HA 0.309 4.657 4.350 -0.003 0.000 0.294 184 T C -1.930 172.831 174.700 0.102 0.000 1.004 184 T CA -1.081 61.045 62.100 0.042 0.000 1.106 184 T CB 1.353 70.251 68.868 0.049 0.000 0.949 184 T HN 0.449 nan 8.240 nan 0.000 0.520 185 P HA -0.155 nan 4.420 nan 0.000 0.218 185 P C 1.003 178.447 177.300 0.240 0.000 1.146 185 P CA 1.101 64.316 63.100 0.191 0.000 0.820 185 P CB 0.133 31.908 31.700 0.125 0.000 0.778 186 E N -0.792 119.502 120.200 0.158 0.000 2.152 186 E HA -0.140 4.209 4.350 -0.003 0.000 0.192 186 E C 2.069 178.765 176.600 0.161 0.000 0.983 186 E CA 0.901 57.378 56.400 0.129 0.000 0.818 186 E CB -0.676 29.074 29.700 0.083 0.000 0.758 186 E HN 0.407 nan 8.360 nan 0.000 0.467 187 Q N -0.385 119.542 119.800 0.212 0.000 2.172 187 Q HA -0.090 4.248 4.340 -0.003 0.000 0.200 187 Q C 1.725 178.023 176.000 0.496 0.000 0.964 187 Q CA 0.913 56.903 55.803 0.311 0.000 0.855 187 Q CB -0.213 28.694 28.738 0.281 0.000 0.918 187 Q HN 0.502 nan 8.270 nan 0.000 0.444 188 W N 2.483 123.905 121.300 0.203 0.000 2.518 188 W HA -0.113 4.546 4.660 -0.002 0.000 0.273 188 W C 1.572 178.229 176.519 0.230 0.000 1.247 188 W CA 0.810 58.283 57.345 0.213 0.000 1.288 188 W CB 0.040 29.514 29.460 0.024 0.000 1.107 188 W HN 0.061 nan 8.180 nan 0.000 0.586 189 K N 0.583 121.029 120.400 0.075 0.000 2.023 189 K HA -0.350 3.969 4.320 -0.003 0.000 0.227 189 K C 1.410 177.870 176.600 -0.233 0.000 1.054 189 K CA 3.005 59.248 56.287 -0.073 0.000 0.977 189 K CB -0.527 31.978 32.500 0.008 0.000 0.733 189 K HN 0.249 nan 8.250 nan 0.000 0.451 190 S N -2.883 112.712 115.700 -0.175 0.000 7.400 190 S HA -0.093 4.375 4.470 -0.003 0.000 0.043 190 S C -1.009 173.501 174.600 -0.150 0.000 1.549 190 S CA 0.069 58.203 58.200 -0.111 0.000 0.907 190 S CB -0.961 62.235 63.200 -0.008 0.000 0.745 190 S HN 0.591 nan 8.310 nan 0.000 0.538 191 H N 2.445 121.460 119.070 -0.091 0.000 2.948 191 H HA 0.319 4.873 4.556 -0.003 0.000 0.351 191 H C 1.472 176.690 175.328 -0.183 0.000 1.079 191 H CA 1.157 57.115 56.048 -0.150 0.000 1.407 191 H CB 0.435 30.036 29.762 -0.269 0.000 1.373 191 H HN 0.336 nan 8.280 nan 0.000 0.605 192 R N 0.842 121.317 120.500 -0.040 0.000 2.092 192 R HA 0.027 4.365 4.340 -0.003 0.000 0.231 192 R C 0.210 176.473 176.300 -0.062 0.000 1.119 192 R CA 1.165 57.227 56.100 -0.064 0.000 0.970 192 R CB 0.275 30.546 30.300 -0.049 0.000 0.864 192 R HN 0.384 nan 8.270 nan 0.000 0.440 193 S N -1.883 113.778 115.700 -0.065 0.000 2.565 193 S HA 0.459 4.928 4.470 -0.003 0.000 0.269 193 S C -2.036 172.520 174.600 -0.072 0.000 1.153 193 S CA -0.761 57.429 58.200 -0.017 0.000 0.835 193 S CB 0.896 64.101 63.200 0.009 0.000 1.122 193 S HN 0.109 nan 8.310 nan 0.000 0.462 194 Y N 1.578 121.960 120.300 0.137 0.000 2.409 194 Y HA 0.629 5.178 4.550 -0.002 0.000 0.343 194 Y C 0.260 176.283 175.900 0.204 0.000 0.973 194 Y CA -0.243 57.985 58.100 0.213 0.000 1.064 194 Y CB 2.192 40.882 38.460 0.383 0.000 1.207 194 Y HN 0.690 nan 8.280 nan 0.000 0.452 195 S N 1.812 117.696 115.700 0.307 0.000 2.549 195 S HA 0.590 5.059 4.470 -0.003 0.000 0.280 195 S C -1.268 173.302 174.600 -0.051 0.000 1.109 195 S CA -0.835 57.444 58.200 0.132 0.000 0.905 195 S CB 1.381 64.599 63.200 0.030 0.000 1.081 195 S HN 0.851 nan 8.310 nan 0.000 0.477 196 c N 3.856 122.240 118.600 -0.361 0.000 2.319 196 c HA 0.515 5.084 4.570 -0.003 0.000 0.335 196 c C 1.559 175.340 174.090 -0.513 0.000 1.274 196 c CA -0.037 55.752 56.329 -0.900 0.000 1.806 196 c CB 0.136 41.941 42.510 -1.175 0.000 2.329 196 c HN 1.196 nan 8.230 nan 0.000 0.524 197 Q N 2.506 122.014 119.800 -0.486 0.000 1.031 197 Q HA -0.240 4.099 4.340 -0.003 0.000 0.778 197 Q C 0.418 176.285 176.000 -0.221 0.000 0.924 197 Q CA 3.065 58.698 55.803 -0.283 0.000 0.844 197 Q CB -0.125 28.468 28.738 -0.242 0.000 0.910 197 Q HN 1.051 nan 8.270 nan 0.000 0.262 198 V N -1.042 118.754 119.914 -0.197 0.000 2.555 198 V HA 0.628 4.747 4.120 -0.003 0.000 0.302 198 V C -0.619 175.389 176.094 -0.143 0.000 1.038 198 V CA -0.149 62.032 62.300 -0.199 0.000 0.887 198 V CB 1.663 33.344 31.823 -0.237 0.000 0.991 198 V HN 0.652 nan 8.190 nan 0.000 0.434 199 T N 2.205 116.685 114.554 -0.124 0.000 2.744 199 T HA 0.491 4.840 4.350 -0.003 0.000 0.291 199 T C -0.426 174.242 174.700 -0.053 0.000 0.957 199 T CA -0.295 61.757 62.100 -0.081 0.000 1.002 199 T CB 0.450 69.272 68.868 -0.077 0.000 0.919 199 T HN 1.074 nan 8.240 nan 0.000 0.468 200 H N 2.781 121.765 119.070 -0.144 0.000 2.744 200 H HA 0.185 4.739 4.556 -0.003 0.000 0.339 200 H C -0.499 174.781 175.328 -0.079 0.000 1.004 200 H CA -0.374 55.589 56.048 -0.143 0.000 1.257 200 H CB 0.918 30.577 29.762 -0.172 0.000 1.552 200 H HN 0.794 nan 8.280 nan 0.000 0.522 201 E N 3.693 123.623 120.200 -0.451 0.000 2.210 201 E HA -0.211 4.138 4.350 -0.003 0.000 0.201 201 E C 1.021 177.528 176.600 -0.155 0.000 1.339 201 E CA 1.190 57.387 56.400 -0.337 0.000 0.699 201 E CB -1.722 27.723 29.700 -0.425 0.000 1.126 201 E HN 1.154 nan 8.360 nan 0.000 0.355 202 G N -0.088 108.644 108.800 -0.113 0.000 2.234 202 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.260 202 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.260 202 G C 0.203 175.074 174.900 -0.048 0.000 0.987 202 G CA 0.551 45.610 45.100 -0.069 0.000 0.625 202 G HN 0.460 nan 8.290 nan 0.000 0.532 203 N N 0.044 118.720 118.700 -0.040 0.000 2.319 203 N HA 0.642 5.381 4.740 -0.003 0.000 0.305 203 N C -0.586 174.909 175.510 -0.025 0.000 1.103 203 N CA -0.293 52.743 53.050 -0.022 0.000 0.815 203 N CB 1.674 40.159 38.487 -0.003 0.000 1.288 203 N HN 0.118 nan 8.380 nan 0.000 0.493 204 T N 0.478 115.012 114.554 -0.034 0.000 2.918 204 T HA 0.560 4.909 4.350 -0.003 0.000 0.286 204 T C -0.668 174.001 174.700 -0.052 0.000 1.026 204 T CA -0.549 61.520 62.100 -0.051 0.000 1.031 204 T CB 1.523 70.356 68.868 -0.059 0.000 1.046 204 T HN 0.081 nan 8.240 nan 0.000 0.479 205 V N 3.002 122.872 119.914 -0.074 0.000 2.509 205 V HA 0.342 4.460 4.120 -0.003 0.000 0.289 205 V C -0.304 175.731 176.094 -0.099 0.000 1.026 205 V CA -0.855 61.401 62.300 -0.074 0.000 0.872 205 V CB 1.413 33.196 31.823 -0.067 0.000 1.017 205 V HN 0.865 nan 8.190 nan 0.000 0.436 206 E N 2.900 123.049 120.200 -0.085 0.000 2.285 206 E HA 0.727 5.075 4.350 -0.003 0.000 0.254 206 E C -1.106 175.451 176.600 -0.072 0.000 1.011 206 E CA -1.246 55.099 56.400 -0.092 0.000 0.873 206 E CB 1.410 31.065 29.700 -0.074 0.000 1.229 206 E HN 0.448 nan 8.360 nan 0.000 0.422 207 K N -0.112 120.248 120.400 -0.066 0.000 6.691 207 K HA -0.124 4.195 4.320 -0.003 0.000 0.741 207 K C -0.648 175.916 176.600 -0.061 0.000 2.096 207 K CA 1.061 57.305 56.287 -0.071 0.000 1.671 207 K CB -1.229 31.209 32.500 -0.103 0.000 1.891 207 K HN 0.804 nan 8.250 nan 0.000 0.314 208 T N -0.643 113.910 114.554 -0.002 0.000 2.578 208 T HA 0.258 4.606 4.350 -0.003 0.000 0.195 208 T C -1.441 173.317 174.700 0.097 0.000 2.123 208 T CA -0.352 61.764 62.100 0.025 0.000 1.007 208 T CB -0.058 68.802 68.868 -0.012 0.000 2.431 208 T HN 1.631 nan 8.240 nan 0.000 0.337 209 V N 0.239 120.213 119.914 0.100 0.000 3.478 209 V HA 0.218 4.336 4.120 -0.003 0.000 0.498 209 V C 0.500 176.731 176.094 0.229 0.000 0.682 209 V CA 1.815 64.219 62.300 0.173 0.000 2.047 209 V CB -0.682 31.270 31.823 0.215 0.000 2.481 209 V HN 2.153 nan 8.190 nan 0.000 0.507 210 A N 5.073 128.006 122.820 0.188 0.000 1.728 210 A HA 0.670 4.989 4.320 -0.003 0.000 0.202 210 A C -1.965 175.611 177.584 -0.014 0.000 1.758 210 A CA 0.686 52.773 52.037 0.084 0.000 1.146 210 A CB -0.470 18.548 19.000 0.030 0.000 1.056 210 A HN 0.787 nan 8.150 nan 0.000 0.539 211 P HA 0.501 nan 4.420 nan 0.000 0.274 211 P C -0.223 177.104 177.300 0.045 0.000 1.260 211 P CA 0.341 63.444 63.100 0.005 0.000 0.793 211 P CB 0.909 32.633 31.700 0.041 0.000 1.048 212 T N 0.000 114.563 114.554 0.015 0.000 3.816 212 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 212 T CA 0.000 62.156 62.100 0.093 0.000 1.349 212 T CB 0.000 68.900 68.868 0.054 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658