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 1q9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.581 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 4.940 124.788 119.914 -0.111 0.000 2.389 2 V HA 0.365 4.485 4.120 0.000 0.000 0.264 2 V C 0.274 176.296 176.094 -0.120 0.000 1.049 2 V CA -0.008 62.160 62.300 -0.220 0.000 0.932 2 V CB 0.400 31.657 31.823 -0.943 0.000 1.011 2 V HN 0.209 nan 8.190 nan 0.000 0.475 3 K N 5.834 126.231 120.400 -0.005 0.000 2.324 3 K HA 0.814 5.134 4.320 0.000 0.000 0.253 3 K C -1.518 175.115 176.600 0.055 0.000 0.932 3 K CA -0.840 55.462 56.287 0.026 0.000 0.799 3 K CB 2.166 34.673 32.500 0.013 0.000 1.154 3 K HN 0.511 nan 8.250 nan 0.000 0.425 4 L N 3.345 124.608 121.223 0.065 0.000 2.343 4 L HA 0.487 4.827 4.340 0.000 0.000 0.278 4 L C -1.166 175.734 176.870 0.050 0.000 0.996 4 L CA -1.254 53.617 54.840 0.053 0.000 0.831 4 L CB 2.015 44.106 42.059 0.054 0.000 1.232 4 L HN 0.459 nan 8.230 nan 0.000 0.413 5 V N 2.513 122.438 119.914 0.019 0.000 2.483 5 V HA 0.340 4.460 4.120 0.000 0.000 0.297 5 V C -0.342 175.773 176.094 0.034 0.000 1.027 5 V CA -0.702 61.617 62.300 0.032 0.000 0.855 5 V CB 1.985 33.815 31.823 0.012 0.000 0.995 5 V HN 0.672 nan 8.190 nan 0.000 0.424 6 E N 2.635 122.881 120.200 0.078 0.000 2.277 6 E HA 0.778 5.128 4.350 0.000 0.000 0.274 6 E C -0.161 176.485 176.600 0.077 0.000 1.022 6 E CA -0.246 56.227 56.400 0.122 0.000 0.853 6 E CB 1.742 31.564 29.700 0.204 0.000 1.086 6 E HN 0.869 nan 8.360 nan 0.000 0.397 7 S N -0.228 115.514 115.700 0.070 0.000 2.615 7 S HA 0.730 5.200 4.470 0.000 0.000 0.269 7 S C 0.544 175.149 174.600 0.008 0.000 1.161 7 S CA -0.482 57.733 58.200 0.025 0.000 0.817 7 S CB 1.493 64.699 63.200 0.010 0.000 1.131 7 S HN 0.950 nan 8.310 nan 0.000 0.467 8 G N -0.526 108.262 108.800 -0.020 0.000 2.195 8 G HA2 0.045 4.005 3.960 0.000 0.000 0.224 8 G HA3 0.045 4.005 3.960 0.000 0.000 0.224 8 G C 0.673 175.524 174.900 -0.081 0.000 0.990 8 G CA 0.173 45.245 45.100 -0.047 0.000 0.639 8 G HN 1.536 nan 8.290 nan 0.000 0.514 9 G N -0.581 108.177 108.800 -0.070 0.000 2.653 9 G HA2 0.747 4.707 3.960 0.000 0.000 0.265 9 G HA3 0.747 4.707 3.960 0.000 0.000 0.265 9 G C 0.812 175.667 174.900 -0.073 0.000 1.237 9 G CA 1.232 46.284 45.100 -0.080 0.000 0.946 9 G HN 1.847 nan 8.290 nan 0.000 0.522 10 G N -1.496 107.264 108.800 -0.067 0.000 2.288 10 G HA2 0.374 4.334 3.960 0.000 0.000 0.227 10 G HA3 0.374 4.334 3.960 0.000 0.000 0.227 10 G C -1.397 173.477 174.900 -0.043 0.000 1.339 10 G CA -0.120 44.940 45.100 -0.067 0.000 1.057 10 G HN 1.260 nan 8.290 nan 0.000 0.470 11 L N 0.139 121.351 121.223 -0.018 0.000 2.360 11 L HA 0.938 5.278 4.340 0.000 0.000 0.271 11 L C -0.027 176.863 176.870 0.033 0.000 1.057 11 L CA -0.663 54.201 54.840 0.039 0.000 0.803 11 L CB 1.610 43.734 42.059 0.107 0.000 1.207 11 L HN 1.417 nan 8.230 nan 0.000 0.445 12 V N 3.620 123.568 119.914 0.056 0.000 3.108 12 V HA 0.349 4.469 4.120 0.000 0.000 0.287 12 V C -1.123 175.001 176.094 0.051 0.000 1.436 12 V CA -0.663 61.656 62.300 0.032 0.000 1.001 12 V CB 2.458 34.277 31.823 -0.006 0.000 1.141 12 V HN 0.923 nan 8.190 nan 0.000 0.443 13 Q N 2.143 121.965 119.800 0.036 0.000 2.249 13 Q HA 0.553 4.893 4.340 0.000 0.000 0.226 13 Q C 0.028 176.046 176.000 0.030 0.000 0.983 13 Q CA -0.598 55.227 55.803 0.037 0.000 0.930 13 Q CB 1.154 29.906 28.738 0.024 0.000 1.193 13 Q HN 0.755 nan 8.270 nan 0.000 0.508 14 S N -0.054 115.664 115.700 0.031 0.000 2.563 14 S HA 0.233 4.703 4.470 0.000 0.000 0.284 14 S C 1.165 175.776 174.600 0.019 0.000 1.331 14 S CA 0.533 58.750 58.200 0.028 0.000 1.047 14 S CB 0.359 63.574 63.200 0.025 0.000 0.859 14 S HN 0.950 nan 8.310 nan 0.000 0.514 15 G N 1.603 110.414 108.800 0.019 0.000 2.328 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 15 G C 0.554 175.457 174.900 0.006 0.000 1.014 15 G CA 0.208 45.315 45.100 0.011 0.000 0.620 15 G HN 1.161 nan 8.290 nan 0.000 0.530 16 G N -0.304 108.499 108.800 0.004 0.000 2.716 16 G HA2 0.453 4.413 3.960 0.000 0.000 0.251 16 G HA3 0.453 4.413 3.960 0.000 0.000 0.251 16 G C 0.082 174.970 174.900 -0.021 0.000 1.224 16 G CA 1.039 46.134 45.100 -0.008 0.000 0.891 16 G HN 1.130 nan 8.290 nan 0.000 0.561 17 S N -1.164 114.512 115.700 -0.041 0.000 2.521 17 S HA 0.613 5.083 4.470 0.000 0.000 0.295 17 S C -1.205 173.335 174.600 -0.099 0.000 1.098 17 S CA -0.541 57.618 58.200 -0.069 0.000 0.999 17 S CB 1.252 64.415 63.200 -0.063 0.000 1.034 17 S HN 0.555 nan 8.310 nan 0.000 0.483 18 L N 3.700 124.830 121.223 -0.156 0.000 2.409 18 L HA 0.696 5.036 4.340 0.000 0.000 0.262 18 L C -0.962 175.760 176.870 -0.247 0.000 0.992 18 L CA -0.400 54.328 54.840 -0.186 0.000 0.817 18 L CB 1.935 43.870 42.059 -0.207 0.000 1.350 18 L HN 0.600 nan 8.230 nan 0.000 0.411 19 R N 3.662 124.042 120.500 -0.201 0.000 2.439 19 R HA 0.595 4.935 4.340 0.000 0.000 0.310 19 R C -1.729 174.477 176.300 -0.155 0.000 0.955 19 R CA -0.683 55.303 56.100 -0.189 0.000 0.853 19 R CB 1.308 31.537 30.300 -0.119 0.000 1.171 19 R HN 0.513 nan 8.270 nan 0.000 0.449 20 L N 1.387 122.470 121.223 -0.233 0.000 2.352 20 L HA 0.533 4.873 4.340 0.000 0.000 0.269 20 L C 0.373 177.279 176.870 0.060 0.000 1.034 20 L CA -0.211 54.528 54.840 -0.169 0.000 0.806 20 L CB 1.745 43.549 42.059 -0.424 0.000 1.244 20 L HN 0.545 nan 8.230 nan 0.000 0.447 21 S N -0.397 115.378 115.700 0.126 0.000 2.634 21 S HA 0.667 5.137 4.470 0.000 0.000 0.296 21 S C -1.260 173.427 174.600 0.145 0.000 1.104 21 S CA -0.573 57.663 58.200 0.061 0.000 0.920 21 S CB 2.000 65.178 63.200 -0.038 0.000 1.111 21 S HN 0.712 nan 8.310 nan 0.000 0.493 22 c N 2.610 121.191 118.600 -0.033 0.000 3.027 22 c HA 0.740 5.310 4.570 0.000 0.000 0.350 22 c C 0.045 174.036 174.090 -0.164 0.000 1.042 22 c CA -0.511 55.782 56.329 -0.060 0.000 1.350 22 c CB -1.354 41.048 42.510 -0.179 0.000 1.809 22 c HN 0.986 nan 8.230 nan 0.000 0.513 23 A N 4.666 127.399 122.820 -0.144 0.000 2.388 23 A HA 0.804 5.124 4.320 0.000 0.000 0.257 23 A C 0.603 178.097 177.584 -0.150 0.000 1.095 23 A CA 0.585 52.511 52.037 -0.186 0.000 0.791 23 A CB 0.494 19.411 19.000 -0.139 0.000 1.029 23 A HN 1.439 nan 8.150 nan 0.000 0.489 24 T N -1.233 113.187 114.554 -0.223 0.000 2.864 24 T HA 0.899 5.249 4.350 0.000 0.000 0.289 24 T C -0.303 174.237 174.700 -0.266 0.000 1.082 24 T CA 0.049 62.049 62.100 -0.166 0.000 1.009 24 T CB 1.466 70.277 68.868 -0.094 0.000 1.234 24 T HN 2.149 nan 8.240 nan 0.000 0.526 25 S N -1.875 113.661 115.700 -0.274 0.000 2.688 25 S HA 0.608 5.078 4.470 0.000 0.000 0.266 25 S C 0.655 175.131 174.600 -0.208 0.000 1.061 25 S CA -0.018 58.003 58.200 -0.299 0.000 0.844 25 S CB 0.512 63.613 63.200 -0.166 0.000 1.103 25 S HN 2.587 nan 8.310 nan 0.000 0.471 26 G N -0.043 108.667 108.800 -0.151 0.000 2.176 26 G HA2 0.001 3.961 3.960 0.000 0.000 0.253 26 G HA3 0.001 3.961 3.960 0.000 0.000 0.253 26 G C -0.133 174.824 174.900 0.095 0.000 0.979 26 G CA 0.819 45.909 45.100 -0.016 0.000 0.641 26 G HN 2.127 nan 8.290 nan 0.000 0.530 27 F N -2.117 117.798 119.950 -0.057 0.000 2.719 27 F HA 0.703 5.230 4.527 0.000 0.000 0.309 27 F C -0.299 175.562 175.800 0.102 0.000 1.138 27 F CA -0.824 57.179 58.000 0.005 0.000 0.943 27 F CB 0.971 39.907 39.000 -0.105 0.000 1.304 27 F HN 0.320 nan 8.300 nan 0.000 0.445 28 T N 3.132 117.834 114.554 0.246 0.000 2.848 28 T HA 0.124 4.474 4.350 0.000 0.000 0.283 28 T C 0.844 175.758 174.700 0.356 0.000 0.919 28 T CA -0.087 62.124 62.100 0.184 0.000 1.071 28 T CB -0.683 68.298 68.868 0.188 0.000 0.912 28 T HN 0.618 nan 8.240 nan 0.000 0.570 29 F N 4.522 124.421 119.950 -0.085 0.000 2.045 29 F HA -0.176 4.351 4.527 0.000 0.000 0.297 29 F C 2.563 178.514 175.800 0.252 0.000 1.114 29 F CA 2.579 60.614 58.000 0.059 0.000 1.207 29 F CB -0.990 37.923 39.000 -0.145 0.000 0.964 29 F HN 0.604 nan 8.300 nan 0.000 0.486 30 T N -0.687 113.975 114.554 0.181 0.000 2.802 30 T HA -0.232 4.118 4.350 0.000 0.000 0.269 30 T C 1.253 175.988 174.700 0.058 0.000 1.062 30 T CA 1.985 64.151 62.100 0.110 0.000 1.133 30 T CB -0.542 68.439 68.868 0.190 0.000 0.852 30 T HN 0.310 nan 8.240 nan 0.000 0.485 31 D N -0.727 119.717 120.400 0.073 0.000 2.349 31 D HA 0.160 4.800 4.640 0.000 0.000 0.224 31 D C -0.409 175.666 176.300 -0.374 0.000 1.029 31 D CA 0.436 54.370 54.000 -0.111 0.000 0.879 31 D CB 0.121 40.845 40.800 -0.127 0.000 0.906 31 D HN 0.495 nan 8.370 nan 0.000 0.528 32 Y N -0.880 119.352 120.300 -0.114 0.000 2.524 32 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 32 Y C -0.172 175.632 175.900 -0.160 0.000 1.012 32 Y CA -1.329 56.649 58.100 -0.204 0.000 1.068 32 Y CB 0.918 39.321 38.460 -0.095 0.000 1.249 32 Y HN -0.215 nan 8.280 nan 0.000 0.468 33 Y N 2.021 122.163 120.300 -0.263 0.000 2.301 33 Y HA 0.354 4.904 4.550 0.000 0.000 0.328 33 Y C 0.002 175.805 175.900 -0.162 0.000 1.242 33 Y CA -0.932 56.998 58.100 -0.283 0.000 1.323 33 Y CB 0.658 38.870 38.460 -0.414 0.000 1.266 33 Y HN 0.306 nan 8.280 nan 0.000 0.527 34 M N 1.602 121.203 119.600 0.002 0.000 2.395 34 M HA 0.375 4.855 4.480 0.000 0.000 0.307 34 M C -0.606 175.707 176.300 0.022 0.000 1.091 34 M CA -0.753 54.524 55.300 -0.038 0.000 0.919 34 M CB 1.941 34.489 32.600 -0.085 0.000 1.662 34 M HN 0.491 nan 8.290 nan 0.000 0.440 35 S N 1.253 116.921 115.700 -0.053 0.000 2.607 35 S HA 0.711 5.181 4.470 0.000 0.000 0.303 35 S C -1.619 172.851 174.600 -0.216 0.000 1.086 35 S CA -0.568 57.663 58.200 0.052 0.000 0.995 35 S CB 1.469 64.837 63.200 0.279 0.000 1.084 35 S HN 0.621 nan 8.310 nan 0.000 0.507 36 W N 1.216 122.493 121.300 -0.038 0.000 2.587 36 W HA 0.681 5.341 4.660 0.000 0.000 0.324 36 W C -1.087 175.404 176.519 -0.047 0.000 1.040 36 W CA -0.498 56.834 57.345 -0.022 0.000 1.222 36 W CB 1.493 30.968 29.460 0.024 0.000 1.381 36 W HN 0.310 nan 8.180 nan 0.000 0.483 37 V N 4.000 124.101 119.914 0.312 0.000 2.841 37 V HA 0.605 4.725 4.120 0.000 0.000 0.310 37 V C -0.297 175.969 176.094 0.287 0.000 1.090 37 V CA -1.251 61.209 62.300 0.267 0.000 0.930 37 V CB 1.941 33.904 31.823 0.232 0.000 1.014 37 V HN 0.626 nan 8.190 nan 0.000 0.425 38 R N 2.755 123.332 120.500 0.129 0.000 2.912 38 R HA 0.876 5.216 4.340 0.000 0.000 0.262 38 R C -1.111 175.202 176.300 0.023 0.000 1.057 38 R CA -0.928 55.089 56.100 -0.139 0.000 0.981 38 R CB 2.280 32.185 30.300 -0.659 0.000 1.201 38 R HN 0.642 nan 8.270 nan 0.000 0.484 39 Q N 1.278 121.046 119.800 -0.054 0.000 2.444 39 Q HA 0.352 4.692 4.340 0.000 0.000 0.239 39 Q C -2.756 173.249 176.000 0.008 0.000 0.853 39 Q CA -1.900 53.935 55.803 0.054 0.000 0.856 39 Q CB 2.649 31.508 28.738 0.202 0.000 1.413 39 Q HN 0.470 nan 8.270 nan 0.000 0.437 40 P HA 0.147 nan 4.420 nan 0.000 0.269 40 P C -2.552 174.774 177.300 0.043 0.000 1.209 40 P CA -0.852 62.265 63.100 0.029 0.000 0.776 40 P CB 0.082 31.807 31.700 0.041 0.000 0.876 41 P HA -0.053 nan 4.420 nan 0.000 0.261 41 P C 0.971 178.301 177.300 0.049 0.000 1.165 41 P CA 1.483 64.611 63.100 0.046 0.000 0.759 41 P CB -0.158 31.572 31.700 0.050 0.000 0.772 42 G N 1.387 110.216 108.800 0.049 0.000 2.212 42 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 42 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 42 G C 0.225 175.153 174.900 0.045 0.000 1.002 42 G CA 0.715 45.842 45.100 0.045 0.000 0.729 42 G HN 0.714 nan 8.290 nan 0.000 0.517 43 K N -0.503 119.928 120.400 0.051 0.000 2.312 43 K HA 0.831 5.151 4.320 0.000 0.000 0.236 43 K C 0.635 177.271 176.600 0.060 0.000 1.079 43 K CA -0.326 55.992 56.287 0.051 0.000 0.900 43 K CB 1.213 33.744 32.500 0.051 0.000 1.297 43 K HN 0.548 nan 8.250 nan 0.000 0.498 44 A N 1.290 124.146 122.820 0.061 0.000 2.351 44 A HA 0.344 4.665 4.320 0.000 0.000 0.257 44 A C -0.044 177.600 177.584 0.100 0.000 1.087 44 A CA -0.543 51.537 52.037 0.071 0.000 0.798 44 A CB -0.066 18.972 19.000 0.063 0.000 1.033 44 A HN 0.644 nan 8.150 nan 0.000 0.488 45 L N 0.685 121.980 121.223 0.121 0.000 2.499 45 L HA 0.211 4.551 4.340 0.000 0.000 0.281 45 L C 0.751 177.731 176.870 0.183 0.000 1.234 45 L CA 0.531 55.480 54.840 0.183 0.000 0.839 45 L CB 0.262 42.446 42.059 0.208 0.000 1.104 45 L HN 0.889 nan 8.230 nan 0.000 0.500 46 E N 1.923 122.252 120.200 0.214 0.000 2.317 46 E HA 0.100 4.450 4.350 0.000 0.000 0.270 46 E C -1.514 175.251 176.600 0.276 0.000 0.899 46 E CA -0.754 55.773 56.400 0.213 0.000 0.814 46 E CB 0.876 30.659 29.700 0.138 0.000 1.296 46 E HN 0.460 nan 8.360 nan 0.000 0.404 47 W N 6.392 127.768 121.300 0.126 0.000 2.210 47 W HA 0.152 4.812 4.660 0.000 0.000 0.330 47 W C -0.258 176.346 176.519 0.140 0.000 1.334 47 W CA 0.186 57.609 57.345 0.130 0.000 1.227 47 W CB 0.636 30.152 29.460 0.094 0.000 1.178 47 W HN 0.712 nan 8.180 nan 0.000 0.560 48 L N 5.106 126.056 121.223 -0.454 0.000 2.500 48 L HA 0.508 4.848 4.340 0.000 0.000 0.219 48 L C 1.206 177.598 176.870 -0.795 0.000 1.057 48 L CA 0.526 55.153 54.840 -0.354 0.000 0.854 48 L CB -0.451 41.642 42.059 0.057 0.000 1.078 48 L HN 0.666 nan 8.230 nan 0.000 0.480 49 G N 0.090 107.942 108.800 -1.580 0.000 2.337 49 G HA2 0.322 4.282 3.960 0.000 0.000 0.298 49 G HA3 0.322 4.282 3.960 0.000 0.000 0.298 49 G C -1.932 172.623 174.900 -0.574 0.000 1.335 49 G CA -0.442 43.776 45.100 -1.471 0.000 0.875 49 G HN -0.093 nan 8.290 nan 0.000 0.579 50 F N -1.223 118.618 119.950 -0.182 0.000 2.664 50 F HA 0.922 5.449 4.527 0.000 0.000 0.317 50 F C -1.393 174.379 175.800 -0.046 0.000 1.108 50 F CA -2.677 55.358 58.000 0.059 0.000 0.957 50 F CB 1.194 40.408 39.000 0.357 0.000 1.365 50 F HN 0.714 nan 8.300 nan 0.000 0.475 51 I N 1.036 121.767 120.570 0.269 0.000 2.785 51 I HA 0.493 4.663 4.170 0.000 0.000 0.302 51 I C 1.249 177.213 176.117 -0.255 0.000 1.069 51 I CA -0.159 61.177 61.300 0.060 0.000 1.045 51 I CB 1.685 39.731 38.000 0.078 0.000 1.236 51 I HN 0.988 nan 8.210 nan 0.000 0.429 52 G N 6.494 115.083 108.800 -0.351 0.000 2.445 52 G HA2 -0.306 3.654 3.960 0.000 0.000 0.356 52 G HA3 -0.306 3.654 3.960 0.000 0.000 0.356 52 G C 0.401 175.196 174.900 -0.176 0.000 0.788 52 G CA 1.153 46.080 45.100 -0.288 0.000 0.728 52 G HN 0.803 nan 8.290 nan 0.000 0.512 53 Y N -1.424 118.795 120.300 -0.136 0.000 3.305 53 Y HA -0.279 4.271 4.550 0.000 0.000 0.214 53 Y C 1.784 177.635 175.900 -0.082 0.000 1.185 53 Y CA 0.705 58.726 58.100 -0.131 0.000 1.326 53 Y CB -2.835 35.586 38.460 -0.064 0.000 1.367 53 Y HN 0.671 nan 8.280 nan 0.000 0.588 54 T N -2.346 112.217 114.554 0.015 0.000 2.788 54 T HA 0.648 4.998 4.350 0.000 0.000 0.287 54 T C 0.663 175.408 174.700 0.076 0.000 1.007 54 T CA -0.168 61.964 62.100 0.053 0.000 1.005 54 T CB 2.369 71.259 68.868 0.037 0.000 1.012 54 T HN 0.456 nan 8.240 nan 0.000 0.530 55 T N -1.487 113.138 114.554 0.118 0.000 2.916 55 T HA 0.729 5.079 4.350 0.000 0.000 0.292 55 T C -1.415 173.310 174.700 0.042 0.000 1.055 55 T CA -0.988 61.160 62.100 0.078 0.000 1.009 55 T CB 2.143 70.991 68.868 -0.033 0.000 1.118 55 T HN 0.656 nan 8.240 nan 0.000 0.497 56 E N 0.534 120.622 120.200 -0.187 0.000 2.343 56 E HA 0.479 4.829 4.350 0.000 0.000 0.278 56 E C -1.656 174.619 176.600 -0.543 0.000 0.910 56 E CA -0.491 55.792 56.400 -0.195 0.000 0.757 56 E CB 2.422 32.007 29.700 -0.191 0.000 1.218 56 E HN 0.786 nan 8.360 nan 0.000 0.435 57 Y N -0.488 119.772 120.300 -0.066 0.000 2.634 57 Y HA 0.395 4.945 4.550 0.000 0.000 0.340 57 Y C 0.632 176.484 175.900 -0.080 0.000 1.058 57 Y CA -0.963 57.020 58.100 -0.195 0.000 1.081 57 Y CB 1.768 40.173 38.460 -0.093 0.000 1.295 57 Y HN 0.434 nan 8.280 nan 0.000 0.487 58 S N 0.057 115.778 115.700 0.035 0.000 2.616 58 S HA 0.385 4.855 4.470 0.000 0.000 0.277 58 S C -2.337 172.310 174.600 0.080 0.000 1.234 58 S CA -1.289 57.005 58.200 0.157 0.000 1.028 58 S CB 1.824 65.136 63.200 0.186 0.000 0.988 58 S HN 0.393 nan 8.310 nan 0.000 0.522 59 P HA -0.202 nan 4.420 nan 0.000 0.215 59 P C 1.787 179.065 177.300 -0.036 0.000 1.163 59 P CA 2.166 65.279 63.100 0.022 0.000 0.894 59 P CB -0.267 31.453 31.700 0.034 0.000 0.791 60 S N -1.194 114.483 115.700 -0.038 0.000 2.488 60 S HA -0.118 4.352 4.470 0.000 0.000 0.246 60 S C 1.507 175.972 174.600 -0.226 0.000 0.992 60 S CA 1.456 59.600 58.200 -0.094 0.000 0.963 60 S CB -1.453 61.713 63.200 -0.056 0.000 0.754 60 S HN 0.199 nan 8.310 nan 0.000 0.519 61 V N -1.906 117.858 119.914 -0.251 0.000 3.398 61 V HA 0.360 4.480 4.120 0.000 0.000 0.298 61 V C 0.360 176.253 176.094 -0.335 0.000 1.496 61 V CA -0.518 61.490 62.300 -0.486 0.000 1.044 61 V CB -0.890 30.612 31.823 -0.535 0.000 0.880 61 V HN 0.514 nan 8.190 nan 0.000 0.443 62 K N 1.873 122.154 120.400 -0.198 0.000 2.511 62 K HA 0.243 4.564 4.320 0.000 0.000 0.277 62 K C 1.135 177.616 176.600 -0.199 0.000 1.025 62 K CA 0.974 57.159 56.287 -0.170 0.000 1.112 62 K CB -0.247 32.203 32.500 -0.083 0.000 0.859 62 K HN 1.063 nan 8.250 nan 0.000 0.485 63 G N 2.569 111.223 108.800 -0.243 0.000 2.200 63 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 63 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 63 G C 0.885 175.699 174.900 -0.144 0.000 0.993 63 G CA 1.005 45.998 45.100 -0.179 0.000 0.701 63 G HN 0.822 nan 8.290 nan 0.000 0.524 64 R N -1.901 118.499 120.500 -0.167 0.000 2.276 64 R HA 0.437 4.777 4.340 0.000 0.000 0.195 64 R C 0.163 176.572 176.300 0.181 0.000 0.908 64 R CA 0.010 56.071 56.100 -0.064 0.000 1.083 64 R CB 0.334 30.520 30.300 -0.191 0.000 1.182 64 R HN 0.168 nan 8.270 nan 0.000 0.608 65 F N 0.205 120.027 119.950 -0.213 0.000 2.492 65 F HA 0.489 5.016 4.527 0.000 0.000 0.327 65 F C -0.073 175.575 175.800 -0.253 0.000 1.079 65 F CA -0.973 56.915 58.000 -0.186 0.000 0.967 65 F CB 2.111 41.048 39.000 -0.106 0.000 1.169 65 F HN -0.251 nan 8.300 nan 0.000 0.472 66 T N 4.047 118.640 114.554 0.065 0.000 2.886 66 T HA 0.657 5.007 4.350 0.000 0.000 0.292 66 T C -0.473 174.366 174.700 0.232 0.000 1.012 66 T CA -0.443 61.733 62.100 0.126 0.000 0.982 66 T CB 1.563 70.455 68.868 0.040 0.000 1.018 66 T HN 0.247 nan 8.240 nan 0.000 0.451 67 I N 3.068 123.886 120.570 0.413 0.000 2.433 67 I HA 0.576 4.746 4.170 0.000 0.000 0.292 67 I C 0.215 176.493 176.117 0.270 0.000 1.001 67 I CA -0.567 60.928 61.300 0.324 0.000 1.119 67 I CB 1.752 39.939 38.000 0.312 0.000 1.289 67 I HN 0.701 nan 8.210 nan 0.000 0.438 68 S N 6.003 121.872 115.700 0.281 0.000 2.651 68 S HA 0.838 5.308 4.470 0.000 0.000 0.279 68 S C -0.846 173.940 174.600 0.310 0.000 1.148 68 S CA -1.093 57.246 58.200 0.232 0.000 0.837 68 S CB 2.561 65.856 63.200 0.157 0.000 1.138 68 S HN 0.775 nan 8.310 nan 0.000 0.478 69 R N 0.073 120.707 120.500 0.224 0.000 2.584 69 R HA 0.513 4.854 4.340 0.000 0.000 0.276 69 R C -2.125 174.292 176.300 0.195 0.000 1.046 69 R CA -0.622 55.637 56.100 0.265 0.000 0.906 69 R CB 1.512 31.943 30.300 0.219 0.000 1.215 69 R HN 0.615 nan 8.270 nan 0.000 0.449 70 D N 2.435 122.976 120.400 0.234 0.000 2.411 70 D HA 0.134 4.774 4.640 0.000 0.000 0.225 70 D C -0.205 176.133 176.300 0.063 0.000 1.156 70 D CA -0.203 53.877 54.000 0.133 0.000 0.874 70 D CB 0.775 41.681 40.800 0.178 0.000 1.034 70 D HN 0.693 nan 8.370 nan 0.000 0.502 71 N N 0.957 119.700 118.700 0.072 0.000 2.459 71 N HA -0.135 4.605 4.740 0.000 0.000 0.181 71 N C 1.679 177.222 175.510 0.055 0.000 1.046 71 N CA 0.619 53.747 53.050 0.131 0.000 0.904 71 N CB 0.374 38.871 38.487 0.016 0.000 0.964 71 N HN 0.346 nan 8.380 nan 0.000 0.444 72 S N -0.041 115.658 115.700 -0.002 0.000 2.441 72 S HA 0.050 4.520 4.470 0.000 0.000 0.224 72 S C 1.738 176.289 174.600 -0.082 0.000 1.043 72 S CA 0.210 58.396 58.200 -0.024 0.000 0.948 72 S CB 0.111 63.305 63.200 -0.011 0.000 0.810 72 S HN 0.137 nan 8.310 nan 0.000 0.504 73 Q N 0.986 120.721 119.800 -0.109 0.000 2.331 73 Q HA 0.232 4.572 4.340 0.000 0.000 0.203 73 Q C 0.191 175.996 176.000 -0.325 0.000 0.944 73 Q CA 0.540 56.247 55.803 -0.160 0.000 0.892 73 Q CB -0.010 28.668 28.738 -0.100 0.000 0.983 73 Q HN 0.586 nan 8.270 nan 0.000 0.482 74 S N -0.035 115.350 115.700 -0.526 0.000 3.672 74 S HA -0.148 4.322 4.470 0.000 0.000 0.319 74 S C -0.020 173.881 174.600 -1.164 0.000 1.151 74 S CA 0.219 57.718 58.200 -1.169 0.000 0.911 74 S CB -1.454 61.281 63.200 -0.774 0.000 0.939 74 S HN 0.327 nan 8.310 nan 0.000 0.524 75 I N 0.903 121.019 120.570 -0.757 0.000 2.562 75 I HA 0.642 4.812 4.170 0.000 0.000 0.301 75 I C -0.084 175.771 176.117 -0.436 0.000 1.003 75 I CA -0.920 60.042 61.300 -0.564 0.000 1.127 75 I CB 1.585 39.290 38.000 -0.492 0.000 1.304 75 I HN 0.170 nan 8.210 nan 0.000 0.446 76 L N 6.371 127.386 121.223 -0.347 0.000 2.334 76 L HA 0.572 4.912 4.340 0.000 0.000 0.276 76 L C -1.498 175.325 176.870 -0.079 0.000 1.014 76 L CA -0.100 54.713 54.840 -0.045 0.000 0.815 76 L CB 1.230 43.309 42.059 0.033 0.000 1.268 76 L HN 0.342 nan 8.230 nan 0.000 0.428 77 Y N 4.214 124.748 120.300 0.390 0.000 2.598 77 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 77 Y C -0.942 175.094 175.900 0.226 0.000 1.038 77 Y CA -0.942 57.339 58.100 0.301 0.000 1.100 77 Y CB 1.940 40.458 38.460 0.097 0.000 1.281 77 Y HN 0.529 nan 8.280 nan 0.000 0.488 78 L N 2.222 123.400 121.223 -0.074 0.000 2.504 78 L HA 0.454 4.794 4.340 0.000 0.000 0.265 78 L C -1.365 175.229 176.870 -0.459 0.000 0.975 78 L CA -0.568 53.937 54.840 -0.558 0.000 0.864 78 L CB 1.548 42.643 42.059 -1.607 0.000 1.212 78 L HN 0.636 nan 8.230 nan 0.000 0.416 79 Q N 4.845 124.468 119.800 -0.295 0.000 2.322 79 Q HA 0.595 4.935 4.340 0.000 0.000 0.256 79 Q C -1.270 174.484 176.000 -0.410 0.000 0.960 79 Q CA 0.310 55.944 55.803 -0.281 0.000 0.934 79 Q CB 1.013 29.665 28.738 -0.143 0.000 1.200 79 Q HN 0.700 nan 8.270 nan 0.000 0.435 80 M N 3.836 123.129 119.600 -0.512 0.000 2.268 80 M HA 0.445 4.925 4.480 0.000 0.000 0.344 80 M C -0.604 175.596 176.300 -0.167 0.000 1.106 80 M CA -0.446 54.496 55.300 -0.596 0.000 1.010 80 M CB 1.491 33.571 32.600 -0.868 0.000 1.649 80 M HN 0.494 nan 8.290 nan 0.000 0.443 81 N N 5.644 124.376 118.700 0.054 0.000 2.804 81 N HA 0.556 5.296 4.740 0.000 0.000 0.251 81 N C -1.543 174.016 175.510 0.082 0.000 1.250 81 N CA -0.075 52.998 53.050 0.037 0.000 0.820 81 N CB 1.493 39.992 38.487 0.019 0.000 1.156 81 N HN 0.564 nan 8.380 nan 0.000 0.512 82 L N 0.115 121.376 121.223 0.063 0.000 2.465 82 L HA 0.567 4.907 4.340 0.000 0.000 0.257 82 L C -0.447 176.462 176.870 0.066 0.000 0.988 82 L CA -0.724 54.168 54.840 0.087 0.000 0.827 82 L CB 2.894 44.989 42.059 0.061 0.000 1.397 82 L HN 0.108 nan 8.230 nan 0.000 0.410 83 R N 0.206 120.755 120.500 0.081 0.000 2.836 83 R HA 0.656 4.996 4.340 0.000 0.000 0.269 83 R C 0.390 176.736 176.300 0.078 0.000 1.010 83 R CA 0.225 56.362 56.100 0.062 0.000 0.930 83 R CB 2.038 32.364 30.300 0.043 0.000 1.218 83 R HN 0.751 nan 8.270 nan 0.000 0.473 84 A N 1.604 124.464 122.820 0.066 0.000 1.884 84 A HA -0.228 4.092 4.320 0.000 0.000 0.219 84 A C 1.431 179.065 177.584 0.084 0.000 1.197 84 A CA 2.260 54.342 52.037 0.075 0.000 0.637 84 A CB -0.506 18.531 19.000 0.061 0.000 0.827 84 A HN 0.795 nan 8.150 nan 0.000 0.450 85 E N 0.135 120.378 120.200 0.071 0.000 2.396 85 E HA -0.131 4.219 4.350 0.000 0.000 0.200 85 E C 0.947 177.609 176.600 0.102 0.000 1.023 85 E CA 1.048 57.491 56.400 0.072 0.000 0.857 85 E CB -0.136 29.593 29.700 0.049 0.000 0.775 85 E HN 0.578 nan 8.360 nan 0.000 0.525 86 D N -0.488 119.994 120.400 0.138 0.000 2.347 86 D HA 0.014 4.654 4.640 0.000 0.000 0.213 86 D C -0.062 176.392 176.300 0.256 0.000 0.985 86 D CA 0.302 54.441 54.000 0.233 0.000 0.879 86 D CB 0.057 41.022 40.800 0.274 0.000 0.919 86 D HN -0.074 nan 8.370 nan 0.000 0.526 87 S N 0.755 116.559 115.700 0.172 0.000 2.506 87 S HA 0.411 4.881 4.470 0.000 0.000 0.291 87 S C 0.285 174.963 174.600 0.131 0.000 1.230 87 S CA -0.153 58.141 58.200 0.156 0.000 1.107 87 S CB 0.490 63.762 63.200 0.121 0.000 0.942 87 S HN 0.336 nan 8.310 nan 0.000 0.502 88 A N 3.593 126.505 122.820 0.153 0.000 2.483 88 A HA 0.685 5.005 4.320 0.000 0.000 0.294 88 A C -0.579 177.013 177.584 0.013 0.000 1.077 88 A CA -0.939 51.110 52.037 0.021 0.000 0.633 88 A CB 0.640 19.558 19.000 -0.138 0.000 1.318 88 A HN 0.468 nan 8.150 nan 0.000 0.455 89 T N 1.068 115.552 114.554 -0.116 0.000 2.837 89 T HA 0.589 4.939 4.350 0.000 0.000 0.285 89 T C -1.370 173.136 174.700 -0.324 0.000 0.984 89 T CA 0.509 62.511 62.100 -0.163 0.000 1.049 89 T CB 0.112 68.819 68.868 -0.268 0.000 0.947 89 T HN 0.328 nan 8.240 nan 0.000 0.472 90 Y N 2.052 122.259 120.300 -0.156 0.000 2.335 90 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 90 Y C -0.529 175.418 175.900 0.079 0.000 0.977 90 Y CA -1.005 57.109 58.100 0.023 0.000 1.114 90 Y CB 0.952 39.431 38.460 0.033 0.000 1.182 90 Y HN 0.572 nan 8.280 nan 0.000 0.463 91 Y N 1.939 122.480 120.300 0.401 0.000 2.409 91 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 91 Y C 0.167 176.106 175.900 0.065 0.000 1.033 91 Y CA -1.417 56.844 58.100 0.270 0.000 1.094 91 Y CB 1.298 39.925 38.460 0.279 0.000 1.210 91 Y HN 0.690 nan 8.280 nan 0.000 0.456 92 c N 0.710 119.265 118.600 -0.076 0.000 2.397 92 c HA 1.030 5.600 4.570 0.000 0.000 0.343 92 c C -0.068 173.726 174.090 -0.494 0.000 1.188 92 c CA -0.868 55.076 56.329 -0.642 0.000 1.992 92 c CB 0.441 42.336 42.510 -1.026 0.000 2.358 92 c HN 1.029 nan 8.230 nan 0.000 0.518 93 A N 1.989 124.455 122.820 -0.590 0.000 2.549 93 A HA 0.794 5.114 4.320 0.000 0.000 0.297 93 A C -0.730 176.639 177.584 -0.360 0.000 1.061 93 A CA -0.649 51.011 52.037 -0.630 0.000 0.690 93 A CB 1.087 19.300 19.000 -1.312 0.000 1.287 93 A HN 1.003 nan 8.150 nan 0.000 0.402 94 R N 1.201 121.545 120.500 -0.260 0.000 2.340 94 R HA 0.390 4.730 4.340 0.000 0.000 0.300 94 R C -1.136 175.108 176.300 -0.094 0.000 1.069 94 R CA -0.075 55.888 56.100 -0.228 0.000 0.984 94 R CB 0.550 30.575 30.300 -0.458 0.000 1.003 94 R HN 0.833 nan 8.270 nan 0.000 0.459 95 D N 0.443 120.847 120.400 0.005 0.000 2.687 95 D HA 0.458 5.098 4.640 0.000 0.000 0.264 95 D C -1.188 175.171 176.300 0.099 0.000 1.091 95 D CA -0.172 53.870 54.000 0.070 0.000 1.123 95 D CB 1.375 42.240 40.800 0.110 0.000 1.407 95 D HN 0.510 nan 8.370 nan 0.000 0.591 96 H N -0.718 118.230 119.070 -0.205 0.000 2.868 96 H HA 0.113 4.669 4.556 0.000 0.000 0.278 96 H C -0.565 174.368 175.328 -0.657 0.000 1.454 96 H CA -0.293 55.464 56.048 -0.485 0.000 1.145 96 H CB 0.887 30.556 29.762 -0.156 0.000 1.808 96 H HN 0.315 nan 8.280 nan 0.000 0.500 97 D N 0.647 120.996 120.400 -0.087 0.000 2.392 97 D HA 0.039 4.679 4.640 0.000 0.000 0.228 97 D C 1.258 177.501 176.300 -0.096 0.000 1.003 97 D CA 1.140 55.031 54.000 -0.181 0.000 0.917 97 D CB -0.275 40.501 40.800 -0.040 0.000 0.890 97 D HN 0.795 nan 8.370 nan 0.000 0.532 98 G N 1.158 109.887 108.800 -0.119 0.000 2.212 98 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 98 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 98 G C 0.592 175.444 174.900 -0.080 0.000 1.002 98 G CA 0.733 45.781 45.100 -0.087 0.000 0.729 98 G HN 0.529 nan 8.290 nan 0.000 0.517 99 Y N -0.355 119.804 120.300 -0.234 0.000 2.457 99 Y HA 0.481 5.031 4.550 0.000 0.000 0.263 99 Y C 0.520 176.291 175.900 -0.215 0.000 1.164 99 Y CA -0.150 57.836 58.100 -0.191 0.000 1.274 99 Y CB 0.270 38.630 38.460 -0.167 0.000 1.097 99 Y HN 0.521 nan 8.280 nan 0.000 0.523 100 Y N -2.816 117.546 120.300 0.103 0.000 2.586 100 Y HA -0.105 4.445 4.550 0.000 0.000 0.043 100 Y C -1.358 174.699 175.900 0.260 0.000 1.812 100 Y CA -0.872 57.299 58.100 0.119 0.000 1.370 100 Y CB -1.435 36.987 38.460 -0.063 0.000 2.022 100 Y HN 0.076 nan 8.280 nan 0.000 0.263 101 W N 1.793 123.127 121.300 0.057 0.000 2.950 101 W HA 0.715 5.375 4.660 0.000 0.000 0.340 101 W C 0.460 177.028 176.519 0.081 0.000 1.139 101 W CA -0.736 56.624 57.345 0.024 0.000 1.188 101 W CB 1.709 31.121 29.460 -0.079 0.000 1.426 101 W HN 0.766 nan 8.180 nan 0.000 0.531 102 G N 1.110 110.102 108.800 0.319 0.000 2.588 102 G HA2 0.297 4.257 3.960 0.000 0.000 0.281 102 G HA3 0.297 4.257 3.960 0.000 0.000 0.281 102 G C 0.574 175.707 174.900 0.388 0.000 1.236 102 G CA -0.308 44.954 45.100 0.270 0.000 0.969 102 G HN 0.446 nan 8.290 nan 0.000 0.504 103 Q N -0.456 119.517 119.800 0.288 0.000 2.435 103 Q HA 0.231 4.571 4.340 0.000 0.000 0.207 103 Q C 0.947 177.127 176.000 0.300 0.000 0.956 103 Q CA 0.883 56.863 55.803 0.294 0.000 0.917 103 Q CB -0.586 28.250 28.738 0.162 0.000 0.997 103 Q HN 1.842 nan 8.270 nan 0.000 0.497 104 G N 0.187 109.124 108.800 0.228 0.000 2.712 104 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 104 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 104 G C -1.086 173.798 174.900 -0.026 0.000 1.321 104 G CA -0.156 44.905 45.100 -0.064 0.000 0.813 104 G HN 0.386 nan 8.290 nan 0.000 0.599 105 T N 0.037 114.591 114.554 0.000 0.000 2.876 105 T HA 0.604 4.954 4.350 0.000 0.000 0.289 105 T C -0.450 174.268 174.700 0.030 0.000 1.014 105 T CA -0.425 61.690 62.100 0.024 0.000 0.986 105 T CB 1.255 70.154 68.868 0.051 0.000 1.021 105 T HN 1.489 nan 8.240 nan 0.000 0.458 106 L N 6.262 127.489 121.223 0.006 0.000 2.264 106 L HA 0.705 5.045 4.340 0.000 0.000 0.289 106 L C -0.948 175.939 176.870 0.029 0.000 1.044 106 L CA -0.232 54.622 54.840 0.023 0.000 0.807 106 L CB 1.054 43.103 42.059 -0.017 0.000 1.192 106 L HN 0.444 nan 8.230 nan 0.000 0.425 107 V N 4.496 124.469 119.914 0.098 0.000 2.398 107 V HA 0.536 4.656 4.120 0.000 0.000 0.286 107 V C 0.096 176.233 176.094 0.072 0.000 1.026 107 V CA -0.396 61.936 62.300 0.052 0.000 0.868 107 V CB 1.612 33.451 31.823 0.026 0.000 0.982 107 V HN 0.869 nan 8.190 nan 0.000 0.443 108 T N 4.420 118.994 114.554 0.033 0.000 2.807 108 T HA 0.580 4.930 4.350 0.000 0.000 0.279 108 T C -0.499 174.256 174.700 0.091 0.000 0.993 108 T CA -0.401 61.734 62.100 0.057 0.000 0.970 108 T CB 1.721 70.579 68.868 -0.017 0.000 0.950 108 T HN 0.321 nan 8.240 nan 0.000 0.441 109 V N 3.710 123.696 119.914 0.120 0.000 2.378 109 V HA 0.833 4.953 4.120 0.000 0.000 0.288 109 V C -0.055 176.124 176.094 0.142 0.000 1.016 109 V CA -0.366 62.002 62.300 0.114 0.000 0.840 109 V CB 0.910 32.790 31.823 0.095 0.000 0.994 109 V HN 1.123 nan 8.190 nan 0.000 0.431 110 S N 4.025 119.813 115.700 0.148 0.000 2.656 110 S HA 0.658 5.128 4.470 0.000 0.000 0.265 110 S C 0.022 174.677 174.600 0.092 0.000 1.110 110 S CA 0.123 58.401 58.200 0.129 0.000 0.821 110 S CB 1.411 64.731 63.200 0.200 0.000 1.099 110 S HN 1.184 nan 8.310 nan 0.000 0.471 111 A N 0.245 123.080 122.820 0.026 0.000 2.348 111 A HA 0.807 5.127 4.320 0.000 0.000 0.224 111 A C 1.186 178.740 177.584 -0.049 0.000 1.227 111 A CA 0.472 52.509 52.037 -0.000 0.000 0.885 111 A CB -0.917 18.073 19.000 -0.016 0.000 0.933 111 A HN 1.703 nan 8.150 nan 0.000 0.506 112 A N 0.656 123.391 122.820 -0.141 0.000 2.429 112 A HA 0.458 4.778 4.320 0.000 0.000 0.242 112 A C 0.108 177.604 177.584 -0.148 0.000 1.088 112 A CA -0.022 51.805 52.037 -0.350 0.000 0.784 112 A CB 0.107 18.482 19.000 -1.043 0.000 1.038 112 A HN 0.366 nan 8.150 nan 0.000 0.501 113 K N 0.511 120.830 120.400 -0.135 0.000 2.098 113 K HA 0.522 4.842 4.320 0.000 0.000 0.261 113 K C -0.191 176.534 176.600 0.208 0.000 0.987 113 K CA -0.287 56.023 56.287 0.038 0.000 0.916 113 K CB 0.312 32.816 32.500 0.008 0.000 1.039 113 K HN 0.469 nan 8.250 nan 0.000 0.455 114 T N 2.001 116.694 114.554 0.233 0.000 2.814 114 T HA 0.297 4.647 4.350 0.000 0.000 0.297 114 T C -0.424 174.436 174.700 0.266 0.000 0.956 114 T CA -0.247 62.036 62.100 0.304 0.000 1.123 114 T CB 0.155 69.137 68.868 0.191 0.000 0.902 114 T HN 0.486 nan 8.240 nan 0.000 0.528 115 T N 6.325 121.088 114.554 0.349 0.000 2.879 115 T HA 0.459 4.809 4.350 0.000 0.000 0.290 115 T C -2.619 172.219 174.700 0.231 0.000 0.993 115 T CA -1.359 60.886 62.100 0.242 0.000 0.975 115 T CB 1.919 70.897 68.868 0.183 0.000 0.981 115 T HN 0.326 nan 8.240 nan 0.000 0.439 116 P HA 0.319 nan 4.420 nan 0.000 0.274 116 P C -2.761 174.520 177.300 -0.032 0.000 1.231 116 P CA -1.566 61.583 63.100 0.082 0.000 0.790 116 P CB 0.081 31.838 31.700 0.095 0.000 0.951 117 P HA 0.190 nan 4.420 nan 0.000 0.282 117 P C -0.572 176.638 177.300 -0.149 0.000 1.259 117 P CA -0.400 62.628 63.100 -0.120 0.000 0.826 117 P CB 0.780 32.310 31.700 -0.283 0.000 1.064 118 S N 0.389 115.971 115.700 -0.195 0.000 2.442 118 S HA 0.342 4.812 4.470 0.000 0.000 0.297 118 S C -0.109 174.131 174.600 -0.600 0.000 1.131 118 S CA -0.551 57.420 58.200 -0.381 0.000 1.092 118 S CB 0.461 63.415 63.200 -0.409 0.000 0.998 118 S HN 0.175 nan 8.310 nan 0.000 0.478 119 V N 5.403 125.010 119.914 -0.513 0.000 2.347 119 V HA 0.390 4.510 4.120 0.000 0.000 0.280 119 V C -1.236 174.649 176.094 -0.348 0.000 1.021 119 V CA -0.576 61.488 62.300 -0.394 0.000 0.847 119 V CB 0.193 31.879 31.823 -0.229 0.000 0.990 119 V HN 0.742 nan 8.190 nan 0.000 0.444 120 Y N 6.476 126.780 120.300 0.007 0.000 2.377 120 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 120 Y C -2.084 173.836 175.900 0.033 0.000 1.011 120 Y CA -3.404 54.709 58.100 0.022 0.000 1.093 120 Y CB 1.547 40.026 38.460 0.032 0.000 1.201 120 Y HN 0.408 nan 8.280 nan 0.000 0.455 121 P HA 0.276 nan 4.420 nan 0.000 0.284 121 P C -1.050 176.337 177.300 0.144 0.000 1.253 121 P CA -0.215 62.979 63.100 0.155 0.000 0.800 121 P CB 1.561 33.346 31.700 0.141 0.000 0.961 122 L N 2.473 123.772 121.223 0.127 0.000 2.318 122 L HA 0.618 4.958 4.340 0.000 0.000 0.277 122 L C 0.425 177.309 176.870 0.024 0.000 1.008 122 L CA -0.674 54.215 54.840 0.083 0.000 0.846 122 L CB 1.380 43.492 42.059 0.089 0.000 1.220 122 L HN 0.392 nan 8.230 nan 0.000 0.423 123 A N 4.678 127.522 122.820 0.041 0.000 2.337 123 A HA 0.918 5.238 4.320 0.000 0.000 0.331 123 A C -2.509 175.106 177.584 0.052 0.000 1.137 123 A CA -1.611 50.445 52.037 0.033 0.000 0.807 123 A CB 0.821 19.924 19.000 0.172 0.000 1.250 123 A HN 0.414 nan 8.150 nan 0.000 0.468 124 P HA 0.258 nan 4.420 nan 0.000 0.268 124 P C 0.603 177.955 177.300 0.087 0.000 1.208 124 P CA 0.322 63.467 63.100 0.074 0.000 0.777 124 P CB 0.472 32.239 31.700 0.113 0.000 0.875 125 G N 0.482 109.317 108.800 0.059 0.000 2.664 125 G HA2 0.040 4.000 3.960 0.000 0.000 0.242 125 G HA3 0.040 4.000 3.960 0.000 0.000 0.242 125 G C 1.009 175.945 174.900 0.060 0.000 1.225 125 G CA -0.350 44.781 45.100 0.051 0.000 0.849 125 G HN 0.419 nan 8.290 nan 0.000 0.581 126 S N 0.415 116.145 115.700 0.049 0.000 2.465 126 S HA 0.008 4.478 4.470 0.000 0.000 0.241 126 S C 1.889 176.512 174.600 0.038 0.000 1.000 126 S CA 0.683 58.909 58.200 0.044 0.000 0.964 126 S CB -0.389 62.830 63.200 0.032 0.000 0.763 126 S HN 0.978 nan 8.310 nan 0.000 0.512 127 A N 1.560 124.402 122.820 0.036 0.000 2.377 127 A HA 0.539 4.859 4.320 0.000 0.000 0.274 127 A C 0.703 178.308 177.584 0.035 0.000 1.178 127 A CA 0.196 52.251 52.037 0.030 0.000 0.836 127 A CB -0.374 18.642 19.000 0.027 0.000 1.111 127 A HN 0.503 nan 8.150 nan 0.000 0.517 128 A N -0.868 121.969 122.820 0.029 0.000 2.322 128 A HA 0.548 4.868 4.320 0.000 0.000 0.269 128 A C 0.479 178.084 177.584 0.036 0.000 1.094 128 A CA -0.087 51.968 52.037 0.030 0.000 0.807 128 A CB 0.029 19.042 19.000 0.022 0.000 1.047 128 A HN 0.969 nan 8.150 nan 0.000 0.487 129 Q N 0.088 119.912 119.800 0.040 0.000 2.370 129 Q HA 0.599 4.939 4.340 0.000 0.000 0.186 129 Q C -0.053 175.966 176.000 0.032 0.000 1.093 129 Q CA 0.109 55.939 55.803 0.045 0.000 1.142 129 Q CB 0.054 28.825 28.738 0.055 0.000 1.175 129 Q HN 0.592 nan 8.270 nan 0.000 0.625 130 T N 0.796 115.368 114.554 0.031 0.000 3.422 130 T HA 0.400 4.750 4.350 0.000 0.000 0.327 130 T C -1.451 173.261 174.700 0.020 0.000 0.840 130 T CA -0.201 61.912 62.100 0.022 0.000 1.126 130 T CB -0.989 67.890 68.868 0.018 0.000 1.008 130 T HN 0.735 nan 8.240 nan 0.000 0.485 131 N N 0.955 119.667 118.700 0.019 0.000 6.956 131 N HA -0.155 4.585 4.740 0.000 0.000 0.425 131 N C 0.552 176.074 175.510 0.021 0.000 0.953 131 N CA 0.643 53.703 53.050 0.016 0.000 1.318 131 N CB -1.203 37.291 38.487 0.012 0.000 0.823 131 N HN 0.686 nan 8.380 nan 0.000 0.265 132 S N -0.750 114.960 115.700 0.017 0.000 2.650 132 S HA 0.256 4.726 4.470 0.000 0.000 0.219 132 S C 0.751 175.365 174.600 0.023 0.000 0.960 132 S CA 0.193 58.405 58.200 0.020 0.000 0.925 132 S CB 0.070 63.279 63.200 0.014 0.000 0.775 132 S HN 0.353 nan 8.310 nan 0.000 0.525 133 M N 1.357 120.968 119.600 0.019 0.000 2.535 133 M HA 0.569 5.049 4.480 0.000 0.000 0.314 133 M C -1.229 175.080 176.300 0.014 0.000 1.153 133 M CA -0.653 54.653 55.300 0.010 0.000 0.924 133 M CB 2.339 34.933 32.600 -0.011 0.000 1.710 133 M HN 0.051 nan 8.290 nan 0.000 0.451 134 V N 1.642 121.560 119.914 0.006 0.000 2.735 134 V HA 0.592 4.712 4.120 0.000 0.000 0.310 134 V C -0.774 175.255 176.094 -0.108 0.000 1.061 134 V CA -0.149 62.146 62.300 -0.008 0.000 0.913 134 V CB 2.506 34.384 31.823 0.092 0.000 1.005 134 V HN 0.928 nan 8.190 nan 0.000 0.428 135 T N 7.718 122.200 114.554 -0.120 0.000 2.758 135 T HA 0.588 4.938 4.350 0.000 0.000 0.285 135 T C -0.603 173.953 174.700 -0.241 0.000 0.981 135 T CA -0.313 61.684 62.100 -0.172 0.000 0.965 135 T CB 0.764 69.576 68.868 -0.092 0.000 0.927 135 T HN 0.382 nan 8.240 nan 0.000 0.448 136 L N 2.067 123.076 121.223 -0.357 0.000 2.298 136 L HA 0.961 5.301 4.340 0.000 0.000 0.268 136 L C 0.735 177.479 176.870 -0.210 0.000 1.010 136 L CA -0.553 54.057 54.840 -0.383 0.000 0.812 136 L CB 1.559 43.245 42.059 -0.623 0.000 1.331 136 L HN 0.842 nan 8.230 nan 0.000 0.450 137 G N -0.754 108.049 108.800 0.006 0.000 2.608 137 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 137 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 137 G C -2.225 172.896 174.900 0.369 0.000 1.425 137 G CA -0.273 44.966 45.100 0.231 0.000 0.787 137 G HN 0.567 nan 8.290 nan 0.000 0.484 138 c N -0.034 118.788 118.600 0.371 0.000 2.481 138 c HA 0.629 5.199 4.570 0.000 0.000 0.324 138 c C -0.510 173.679 174.090 0.164 0.000 1.170 138 c CA -0.574 55.875 56.329 0.200 0.000 1.361 138 c CB 0.681 43.199 42.510 0.013 0.000 1.977 138 c HN 0.770 nan 8.230 nan 0.000 0.459 139 L N 5.396 126.709 121.223 0.151 0.000 2.264 139 L HA 0.586 4.926 4.340 0.000 0.000 0.287 139 L C -0.455 176.461 176.870 0.076 0.000 1.039 139 L CA 0.240 55.174 54.840 0.158 0.000 0.829 139 L CB 0.894 43.091 42.059 0.231 0.000 1.211 139 L HN 0.512 nan 8.230 nan 0.000 0.427 140 V N 5.925 125.875 119.914 0.061 0.000 2.322 140 V HA 0.329 4.449 4.120 0.000 0.000 0.258 140 V C 0.241 176.411 176.094 0.127 0.000 1.074 140 V CA -0.469 61.827 62.300 -0.007 0.000 0.909 140 V CB 0.402 32.190 31.823 -0.059 0.000 1.090 140 V HN 0.706 nan 8.190 nan 0.000 0.486 141 K N 3.487 123.921 120.400 0.057 0.000 2.270 141 K HA 0.619 4.939 4.320 0.000 0.000 0.255 141 K C 0.659 177.344 176.600 0.143 0.000 0.936 141 K CA 0.111 56.481 56.287 0.140 0.000 0.809 141 K CB 1.600 34.198 32.500 0.164 0.000 1.131 141 K HN 0.836 nan 8.250 nan 0.000 0.427 142 G N 3.515 112.406 108.800 0.152 0.000 2.289 142 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 142 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 142 G C -0.792 174.190 174.900 0.137 0.000 1.089 142 G CA 0.825 45.985 45.100 0.099 0.000 0.939 142 G HN 0.661 nan 8.290 nan 0.000 0.499 143 Y N -2.117 118.206 120.300 0.040 0.000 2.621 143 Y HA 0.897 5.447 4.550 0.000 0.000 0.334 143 Y C -0.476 175.572 175.900 0.247 0.000 1.074 143 Y CA -3.351 54.743 58.100 -0.009 0.000 1.149 143 Y CB 1.479 39.736 38.460 -0.338 0.000 1.302 143 Y HN 0.447 nan 8.280 nan 0.000 0.501 144 F N 2.862 122.960 119.950 0.248 0.000 2.654 144 F HA 0.601 5.128 4.527 0.000 0.000 0.314 144 F C -3.040 173.012 175.800 0.420 0.000 1.116 144 F CA -1.871 56.306 58.000 0.295 0.000 1.017 144 F CB 2.348 41.421 39.000 0.121 0.000 1.285 144 F HN 0.475 nan 8.300 nan 0.000 0.448 145 P HA 0.284 nan 4.420 nan 0.000 0.325 145 P C -1.019 176.241 177.300 -0.067 0.000 1.298 145 P CA -0.288 62.279 63.100 -0.889 0.000 0.771 145 P CB 1.420 32.476 31.700 -1.073 0.000 1.389 146 E N 0.127 120.196 120.200 -0.218 0.000 2.374 146 E HA 0.254 4.604 4.350 0.000 0.000 0.260 146 E C -1.802 174.771 176.600 -0.044 0.000 1.101 146 E CA -1.040 55.296 56.400 -0.106 0.000 0.907 146 E CB 0.040 29.530 29.700 -0.350 0.000 1.014 146 E HN 0.414 nan 8.360 nan 0.000 0.427 147 P HA 0.377 nan 4.420 nan 0.000 0.292 147 P C -1.063 176.277 177.300 0.066 0.000 1.304 147 P CA -0.625 62.490 63.100 0.026 0.000 0.848 147 P CB 1.526 33.214 31.700 -0.020 0.000 1.260 148 V N -0.060 119.837 119.914 -0.030 0.000 2.686 148 V HA 0.447 4.567 4.120 0.000 0.000 0.306 148 V C -0.462 175.565 176.094 -0.111 0.000 1.065 148 V CA -0.371 61.832 62.300 -0.161 0.000 0.894 148 V CB 2.109 33.592 31.823 -0.567 0.000 1.004 148 V HN 0.860 nan 8.190 nan 0.000 0.424 149 T N 3.224 117.719 114.554 -0.100 0.000 2.794 149 T HA 0.795 5.145 4.350 0.000 0.000 0.280 149 T C -0.782 173.856 174.700 -0.104 0.000 0.987 149 T CA -0.635 61.419 62.100 -0.076 0.000 0.993 149 T CB 1.480 70.317 68.868 -0.052 0.000 0.939 149 T HN 0.401 nan 8.240 nan 0.000 0.449 150 V N 4.048 123.909 119.914 -0.088 0.000 2.495 150 V HA 0.779 4.899 4.120 0.000 0.000 0.298 150 V C 0.540 176.570 176.094 -0.106 0.000 1.031 150 V CA -0.648 61.570 62.300 -0.136 0.000 0.871 150 V CB 1.551 33.306 31.823 -0.113 0.000 0.988 150 V HN 1.283 nan 8.190 nan 0.000 0.432 151 T N 0.144 114.584 114.554 -0.190 0.000 2.901 151 T HA 0.720 5.070 4.350 0.000 0.000 0.293 151 T C -1.578 172.971 174.700 -0.251 0.000 1.084 151 T CA -0.740 61.306 62.100 -0.090 0.000 1.008 151 T CB 1.903 70.748 68.868 -0.040 0.000 1.170 151 T HN 0.448 nan 8.240 nan 0.000 0.509 152 W N 1.114 122.401 121.300 -0.022 0.000 2.538 152 W HA 0.565 5.225 4.660 0.000 0.000 0.322 152 W C -0.131 176.381 176.519 -0.011 0.000 1.028 152 W CA -0.365 56.968 57.345 -0.020 0.000 1.228 152 W CB 0.938 30.380 29.460 -0.031 0.000 1.356 152 W HN 0.840 nan 8.180 nan 0.000 0.452 153 N N 2.132 120.936 118.700 0.173 0.000 2.727 153 N HA -0.228 4.512 4.740 0.000 0.000 0.251 153 N C 0.180 175.733 175.510 0.071 0.000 1.040 153 N CA 1.550 54.670 53.050 0.116 0.000 0.712 153 N CB -1.653 36.918 38.487 0.140 0.000 0.912 153 N HN 0.509 nan 8.380 nan 0.000 0.545 154 S N -2.385 113.334 115.700 0.032 0.000 3.587 154 S HA -0.157 4.313 4.470 0.000 0.000 0.337 154 S C 1.398 176.016 174.600 0.031 0.000 1.119 154 S CA 1.857 60.066 58.200 0.015 0.000 0.976 154 S CB -1.490 61.718 63.200 0.013 0.000 0.922 154 S HN 1.667 nan 8.310 nan 0.000 0.503 155 G N -0.817 108.016 108.800 0.055 0.000 2.217 155 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 155 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 155 G C 0.822 175.760 174.900 0.063 0.000 0.990 155 G CA 0.664 45.800 45.100 0.060 0.000 0.627 155 G HN 0.846 nan 8.290 nan 0.000 0.522 156 S N -0.594 115.144 115.700 0.064 0.000 2.447 156 S HA 0.200 4.670 4.470 0.000 0.000 0.233 156 S C 1.017 175.649 174.600 0.054 0.000 1.006 156 S CA 0.631 58.863 58.200 0.053 0.000 0.957 156 S CB 0.050 63.280 63.200 0.050 0.000 0.773 156 S HN 0.474 nan 8.310 nan 0.000 0.507 157 L N 1.505 122.778 121.223 0.084 0.000 2.371 157 L HA 0.318 4.658 4.340 0.000 0.000 0.262 157 L C 0.174 177.079 176.870 0.057 0.000 1.054 157 L CA -0.184 54.691 54.840 0.059 0.000 0.924 157 L CB 0.929 43.040 42.059 0.087 0.000 1.295 157 L HN 0.122 nan 8.230 nan 0.000 0.441 158 S N 0.021 115.732 115.700 0.019 0.000 2.591 158 S HA 0.007 4.477 4.470 0.000 0.000 0.235 158 S C 0.761 175.337 174.600 -0.040 0.000 1.074 158 S CA 0.000 58.208 58.200 0.013 0.000 0.925 158 S CB 0.439 63.651 63.200 0.020 0.000 0.818 158 S HN 0.609 nan 8.310 nan 0.000 0.535 159 S N 1.208 116.878 115.700 -0.048 0.000 2.509 159 S HA 0.405 4.875 4.470 0.000 0.000 0.287 159 S C 1.010 175.532 174.600 -0.130 0.000 1.248 159 S CA 0.779 58.935 58.200 -0.073 0.000 1.089 159 S CB -0.253 62.916 63.200 -0.052 0.000 0.900 159 S HN 0.930 nan 8.310 nan 0.000 0.496 160 G N 2.923 111.610 108.800 -0.188 0.000 2.134 160 G HA2 -0.177 3.783 3.960 0.000 0.000 0.209 160 G HA3 -0.177 3.783 3.960 0.000 0.000 0.209 160 G C -0.173 174.496 174.900 -0.386 0.000 0.993 160 G CA -0.089 44.842 45.100 -0.280 0.000 0.669 160 G HN 1.049 nan 8.290 nan 0.000 0.519 161 V N 2.252 121.964 119.914 -0.336 0.000 2.384 161 V HA 0.609 4.729 4.120 0.000 0.000 0.287 161 V C -0.346 175.607 176.094 -0.236 0.000 1.020 161 V CA -0.966 61.161 62.300 -0.287 0.000 0.850 161 V CB 1.538 33.301 31.823 -0.100 0.000 0.987 161 V HN 0.330 nan 8.190 nan 0.000 0.436 162 H N 2.284 121.260 119.070 -0.156 0.000 2.587 162 H HA 0.482 5.038 4.556 0.000 0.000 0.325 162 H C -0.187 174.905 175.328 -0.395 0.000 1.012 162 H CA -0.500 55.355 56.048 -0.323 0.000 1.213 162 H CB 1.806 31.302 29.762 -0.444 0.000 1.431 162 H HN 0.528 nan 8.280 nan 0.000 0.492 163 T N 5.225 119.653 114.554 -0.209 0.000 2.758 163 T HA 0.323 4.673 4.350 0.000 0.000 0.285 163 T C 0.165 174.713 174.700 -0.254 0.000 0.981 163 T CA -0.513 61.520 62.100 -0.112 0.000 0.965 163 T CB 0.075 68.958 68.868 0.024 0.000 0.927 163 T HN 0.171 nan 8.240 nan 0.000 0.448 164 F N 3.734 123.741 119.950 0.096 0.000 2.384 164 F HA 0.398 4.925 4.527 0.000 0.000 0.338 164 F C -1.793 174.045 175.800 0.064 0.000 1.103 164 F CA -2.578 55.462 58.000 0.066 0.000 1.157 164 F CB 0.154 39.194 39.000 0.066 0.000 1.167 164 F HN 0.323 nan 8.300 nan 0.000 0.529 165 P HA 0.109 nan 4.420 nan 0.000 0.265 165 P C -0.721 176.666 177.300 0.144 0.000 1.193 165 P CA -0.179 62.998 63.100 0.128 0.000 0.765 165 P CB 0.469 32.229 31.700 0.100 0.000 0.823 166 A N 3.100 125.978 122.820 0.098 0.000 2.520 166 A HA 0.276 4.596 4.320 0.000 0.000 0.235 166 A C -0.090 177.599 177.584 0.175 0.000 1.065 166 A CA 0.128 52.234 52.037 0.115 0.000 0.764 166 A CB -0.032 18.925 19.000 -0.070 0.000 1.002 166 A HN 0.391 nan 8.150 nan 0.000 0.502 167 V N 3.539 123.590 119.914 0.228 0.000 2.495 167 V HA 0.284 4.404 4.120 0.000 0.000 0.298 167 V C -0.158 176.066 176.094 0.217 0.000 1.031 167 V CA -0.755 61.664 62.300 0.199 0.000 0.871 167 V CB 1.607 33.497 31.823 0.112 0.000 0.988 167 V HN 0.808 nan 8.190 nan 0.000 0.432 168 L N 5.369 126.675 121.223 0.137 0.000 2.281 168 L HA 0.510 4.850 4.340 0.000 0.000 0.285 168 L C -0.199 176.605 176.870 -0.109 0.000 1.074 168 L CA 0.267 55.017 54.840 -0.150 0.000 0.817 168 L CB 1.133 43.072 42.059 -0.199 0.000 1.168 168 L HN 0.948 nan 8.230 nan 0.000 0.434 169 Q N 4.374 124.086 119.800 -0.146 0.000 2.490 169 Q HA 0.414 4.754 4.340 0.000 0.000 0.255 169 Q C -0.251 175.675 176.000 -0.123 0.000 0.997 169 Q CA -0.182 55.565 55.803 -0.092 0.000 0.709 169 Q CB 0.883 29.592 28.738 -0.048 0.000 1.255 169 Q HN 0.961 nan 8.270 nan 0.000 0.486 170 S N 3.082 118.708 115.700 -0.123 0.000 4.152 170 S HA -0.199 4.271 4.470 0.000 0.000 0.623 170 S C 0.044 174.522 174.600 -0.202 0.000 1.876 170 S CA 1.136 59.257 58.200 -0.133 0.000 4.243 170 S CB -1.189 61.946 63.200 -0.109 0.000 0.203 170 S HN 0.839 nan 8.310 nan 0.000 0.468 171 D N 1.975 122.235 120.400 -0.235 0.000 2.431 171 D HA 0.503 5.143 4.640 0.000 0.000 0.213 171 D C -0.274 175.834 176.300 -0.319 0.000 1.130 171 D CA 0.225 53.999 54.000 -0.376 0.000 0.834 171 D CB 0.161 40.727 40.800 -0.391 0.000 0.985 171 D HN 0.288 nan 8.370 nan 0.000 0.504 172 L N 0.170 121.253 121.223 -0.234 0.000 2.354 172 L HA 0.455 4.795 4.340 0.000 0.000 0.269 172 L C -0.965 175.739 176.870 -0.277 0.000 1.005 172 L CA -1.129 53.612 54.840 -0.165 0.000 0.819 172 L CB 1.608 43.623 42.059 -0.073 0.000 1.311 172 L HN -0.174 nan 8.230 nan 0.000 0.423 173 Y N 0.226 120.358 120.300 -0.281 0.000 2.342 173 Y HA 0.538 5.088 4.550 0.000 0.000 0.334 173 Y C 0.233 175.902 175.900 -0.384 0.000 1.067 173 Y CA -0.475 57.349 58.100 -0.460 0.000 1.128 173 Y CB 2.269 40.175 38.460 -0.924 0.000 1.200 173 Y HN 0.399 nan 8.280 nan 0.000 0.464 174 T N 5.285 119.888 114.554 0.082 0.000 2.886 174 T HA 0.701 5.051 4.350 0.000 0.000 0.292 174 T C -1.344 173.485 174.700 0.215 0.000 1.012 174 T CA -0.640 61.560 62.100 0.167 0.000 0.982 174 T CB 1.187 70.126 68.868 0.120 0.000 1.018 174 T HN 0.464 nan 8.240 nan 0.000 0.451 175 L N 0.312 121.693 121.223 0.265 0.000 2.491 175 L HA 1.032 5.372 4.340 0.000 0.000 0.254 175 L C -0.636 176.362 176.870 0.214 0.000 1.048 175 L CA -0.956 54.026 54.840 0.237 0.000 0.855 175 L CB 1.544 43.755 42.059 0.254 0.000 1.466 175 L HN 0.684 nan 8.230 nan 0.000 0.409 176 S N -0.587 115.270 115.700 0.262 0.000 2.651 176 S HA 0.919 5.389 4.470 0.000 0.000 0.279 176 S C -0.777 174.081 174.600 0.429 0.000 1.148 176 S CA -0.389 57.982 58.200 0.284 0.000 0.837 176 S CB 1.356 64.684 63.200 0.214 0.000 1.138 176 S HN 1.206 nan 8.310 nan 0.000 0.478 177 S N 0.544 116.492 115.700 0.412 0.000 2.546 177 S HA 0.761 5.231 4.470 0.000 0.000 0.272 177 S C -1.034 173.836 174.600 0.449 0.000 1.140 177 S CA -0.364 58.098 58.200 0.437 0.000 0.920 177 S CB 1.284 64.738 63.200 0.424 0.000 1.083 177 S HN 1.447 nan 8.310 nan 0.000 0.476 178 S N 2.559 118.443 115.700 0.308 0.000 2.536 178 S HA 0.870 5.340 4.470 0.000 0.000 0.298 178 S C -0.933 173.520 174.600 -0.245 0.000 1.083 178 S CA -0.731 57.522 58.200 0.088 0.000 0.995 178 S CB 1.618 64.932 63.200 0.191 0.000 1.058 178 S HN 1.124 nan 8.310 nan 0.000 0.488 179 V N 1.764 121.358 119.914 -0.532 0.000 2.760 179 V HA 0.725 4.845 4.120 0.000 0.000 0.309 179 V C -1.051 174.753 176.094 -0.483 0.000 1.077 179 V CA -0.098 61.776 62.300 -0.710 0.000 0.910 179 V CB 2.181 33.172 31.823 -1.387 0.000 1.008 179 V HN 1.138 nan 8.190 nan 0.000 0.424 180 T N 6.244 120.584 114.554 -0.357 0.000 2.807 180 T HA 0.730 5.080 4.350 0.000 0.000 0.279 180 T C -0.489 174.087 174.700 -0.206 0.000 0.993 180 T CA -0.213 61.742 62.100 -0.242 0.000 0.970 180 T CB 1.372 70.137 68.868 -0.171 0.000 0.950 180 T HN 1.209 nan 8.240 nan 0.000 0.441 181 V N 1.360 121.182 119.914 -0.153 0.000 3.160 181 V HA 0.840 4.960 4.120 0.000 0.000 0.310 181 V C -3.220 172.862 176.094 -0.020 0.000 1.181 181 V CA -3.320 58.928 62.300 -0.087 0.000 1.047 181 V CB 1.898 33.676 31.823 -0.074 0.000 1.068 181 V HN 0.490 nan 8.190 nan 0.000 0.441 182 P HA 0.350 nan 4.420 nan 0.000 0.275 182 P C 0.638 177.981 177.300 0.071 0.000 1.227 182 P CA 0.129 63.246 63.100 0.028 0.000 0.781 182 P CB 1.134 32.846 31.700 0.020 0.000 0.906 183 S N 1.177 116.919 115.700 0.071 0.000 2.419 183 S HA -0.150 4.320 4.470 0.000 0.000 0.235 183 S C 1.713 176.355 174.600 0.071 0.000 1.019 183 S CA 1.815 60.074 58.200 0.097 0.000 0.982 183 S CB -0.794 62.446 63.200 0.067 0.000 0.789 183 S HN 0.660 nan 8.310 nan 0.000 0.490 184 S N 0.511 116.240 115.700 0.047 0.000 2.515 184 S HA -0.002 4.468 4.470 0.000 0.000 0.231 184 S C 1.488 176.112 174.600 0.040 0.000 0.987 184 S CA 0.913 59.130 58.200 0.029 0.000 0.936 184 S CB -0.412 62.800 63.200 0.019 0.000 0.766 184 S HN 0.447 nan 8.310 nan 0.000 0.528 185 T N -0.328 114.271 114.554 0.074 0.000 3.021 185 T HA 0.178 4.529 4.350 0.000 0.000 0.245 185 T C -0.173 174.624 174.700 0.161 0.000 1.028 185 T CA 0.198 62.356 62.100 0.097 0.000 1.139 185 T CB -0.063 68.861 68.868 0.093 0.000 0.884 185 T HN 0.639 nan 8.240 nan 0.000 0.457 186 W N 3.584 124.880 121.300 -0.007 0.000 2.702 186 W HA 0.447 5.107 4.660 0.000 0.000 0.331 186 W C -2.293 174.228 176.519 0.003 0.000 1.049 186 W CA -2.369 54.977 57.345 0.002 0.000 1.230 186 W CB 1.619 31.077 29.460 -0.003 0.000 1.408 186 W HN -0.166 nan 8.180 nan 0.000 0.492 187 P HA -0.048 nan 4.420 nan 0.000 0.249 187 P C 0.944 178.010 177.300 -0.390 0.000 1.241 187 P CA 0.731 63.146 63.100 -1.142 0.000 0.781 187 P CB 0.328 31.299 31.700 -1.215 0.000 1.088 188 S N -0.204 115.375 115.700 -0.201 0.000 2.389 188 S HA -0.151 4.319 4.470 0.000 0.000 0.231 188 S C 1.062 175.639 174.600 -0.038 0.000 1.052 188 S CA 1.363 59.510 58.200 -0.089 0.000 1.053 188 S CB -0.338 62.841 63.200 -0.036 0.000 0.886 188 S HN 0.364 nan 8.310 nan 0.000 0.456 189 E N 0.204 120.414 120.200 0.017 0.000 2.316 189 E HA 0.413 4.763 4.350 0.000 0.000 0.258 189 E C -0.666 176.010 176.600 0.128 0.000 0.952 189 E CA -0.459 55.979 56.400 0.063 0.000 0.818 189 E CB 0.749 30.495 29.700 0.078 0.000 1.260 189 E HN -0.064 nan 8.360 nan 0.000 0.416 190 T N 0.847 115.479 114.554 0.130 0.000 2.832 190 T HA 0.334 4.684 4.350 0.000 0.000 0.296 190 T C -0.339 174.492 174.700 0.219 0.000 0.968 190 T CA -0.272 61.930 62.100 0.170 0.000 1.107 190 T CB 0.364 69.300 68.868 0.114 0.000 0.916 190 T HN 0.077 nan 8.240 nan 0.000 0.517 191 V N 4.513 124.602 119.914 0.291 0.000 2.443 191 V HA 0.492 4.612 4.120 0.000 0.000 0.293 191 V C -0.103 176.169 176.094 0.298 0.000 1.021 191 V CA -0.771 61.700 62.300 0.285 0.000 0.848 191 V CB 1.889 33.846 31.823 0.223 0.000 0.998 191 V HN 0.979 nan 8.190 nan 0.000 0.424 192 T N 3.219 117.937 114.554 0.274 0.000 2.881 192 T HA 0.399 4.749 4.350 0.000 0.000 0.290 192 T C -0.251 174.401 174.700 -0.080 0.000 1.000 192 T CA -0.497 61.677 62.100 0.123 0.000 0.978 192 T CB 1.459 70.358 68.868 0.053 0.000 0.997 192 T HN 0.932 nan 8.240 nan 0.000 0.443 193 c N 3.414 121.730 118.600 -0.473 0.000 2.330 193 c HA 0.693 5.263 4.570 0.000 0.000 0.344 193 c C -0.133 173.641 174.090 -0.527 0.000 1.273 193 c CA -1.067 54.627 56.329 -1.060 0.000 1.879 193 c CB -0.473 40.991 42.510 -1.742 0.000 2.376 193 c HN 0.784 nan 8.230 nan 0.000 0.534 194 N N 3.310 121.741 118.700 -0.448 0.000 2.444 194 N HA 0.493 5.233 4.740 0.000 0.000 0.262 194 N C -1.075 174.279 175.510 -0.259 0.000 0.974 194 N CA -0.259 52.635 53.050 -0.261 0.000 0.933 194 N CB 1.985 40.371 38.487 -0.168 0.000 1.137 194 N HN 0.646 nan 8.380 nan 0.000 0.498 195 V N 0.967 120.749 119.914 -0.219 0.000 2.495 195 V HA 0.739 4.859 4.120 0.000 0.000 0.298 195 V C -0.067 175.937 176.094 -0.150 0.000 1.031 195 V CA -0.832 61.345 62.300 -0.204 0.000 0.871 195 V CB 1.454 33.138 31.823 -0.231 0.000 0.988 195 V HN 0.781 nan 8.190 nan 0.000 0.432 196 A N 2.849 125.592 122.820 -0.128 0.000 2.355 196 A HA 0.773 5.093 4.320 0.000 0.000 0.317 196 A C -1.078 176.482 177.584 -0.041 0.000 1.094 196 A CA -0.487 51.504 52.037 -0.077 0.000 0.764 196 A CB 1.035 19.997 19.000 -0.064 0.000 1.230 196 A HN 0.974 nan 8.150 nan 0.000 0.448 197 H N 3.381 122.367 119.070 -0.139 0.000 2.675 197 H HA 0.439 4.995 4.556 0.000 0.000 0.258 197 H C -2.455 172.830 175.328 -0.072 0.000 1.271 197 H CA -2.096 53.873 56.048 -0.133 0.000 1.462 197 H CB 1.314 30.993 29.762 -0.138 0.000 1.467 197 H HN 0.314 nan 8.280 nan 0.000 0.501 198 P HA -0.229 nan 4.420 nan 0.000 0.216 198 P C 1.331 178.457 177.300 -0.291 0.000 1.157 198 P CA 2.355 65.338 63.100 -0.195 0.000 0.880 198 P CB 0.217 31.835 31.700 -0.136 0.000 0.791 199 A N -0.162 122.353 122.820 -0.507 0.000 1.940 199 A HA -0.199 4.121 4.320 0.000 0.000 0.219 199 A C 2.156 179.561 177.584 -0.297 0.000 1.176 199 A CA 2.466 54.263 52.037 -0.400 0.000 0.631 199 A CB -1.481 17.273 19.000 -0.410 0.000 0.814 199 A HN 0.371 nan 8.150 nan 0.000 0.446 200 S N -1.844 113.629 115.700 -0.379 0.000 2.572 200 S HA 0.279 4.749 4.470 0.000 0.000 0.228 200 S C 0.541 175.122 174.600 -0.032 0.000 0.963 200 S CA 0.746 58.916 58.200 -0.050 0.000 0.939 200 S CB -0.400 62.920 63.200 0.199 0.000 0.804 200 S HN 0.844 nan 8.310 nan 0.000 0.480 201 S N 0.667 116.317 115.700 -0.084 0.000 3.533 201 S HA -0.141 4.329 4.470 0.000 0.000 0.347 201 S C 0.201 174.791 174.600 -0.016 0.000 1.101 201 S CA 1.138 59.310 58.200 -0.047 0.000 1.009 201 S CB -2.442 60.739 63.200 -0.032 0.000 0.916 201 S HN 0.785 nan 8.310 nan 0.000 0.496 202 T N 1.475 116.034 114.554 0.008 0.000 2.895 202 T HA 0.636 4.986 4.350 0.000 0.000 0.283 202 T C -0.136 174.561 174.700 -0.004 0.000 1.014 202 T CA -0.656 61.455 62.100 0.018 0.000 1.037 202 T CB 1.985 70.886 68.868 0.054 0.000 1.006 202 T HN 0.343 nan 8.240 nan 0.000 0.468 203 K N 1.798 122.183 120.400 -0.025 0.000 2.482 203 K HA 0.654 4.974 4.320 0.000 0.000 0.251 203 K C -1.937 174.628 176.600 -0.057 0.000 0.936 203 K CA -0.632 55.627 56.287 -0.047 0.000 0.791 203 K CB 1.537 34.011 32.500 -0.043 0.000 1.213 203 K HN 0.382 nan 8.250 nan 0.000 0.428 204 V N 3.345 123.208 119.914 -0.085 0.000 2.588 204 V HA 0.347 4.467 4.120 0.000 0.000 0.304 204 V C -1.246 174.784 176.094 -0.106 0.000 1.042 204 V CA -0.870 61.376 62.300 -0.089 0.000 0.877 204 V CB 1.957 33.714 31.823 -0.111 0.000 0.996 204 V HN 0.791 nan 8.190 nan 0.000 0.425 205 D N 3.886 124.236 120.400 -0.082 0.000 2.453 205 D HA 0.361 5.001 4.640 0.000 0.000 0.238 205 D C -0.395 175.864 176.300 -0.069 0.000 1.088 205 D CA -0.352 53.596 54.000 -0.088 0.000 0.854 205 D CB 2.172 42.937 40.800 -0.058 0.000 1.076 205 D HN 0.400 nan 8.370 nan 0.000 0.533 206 K N 1.857 122.199 120.400 -0.096 0.000 2.307 206 K HA 0.217 4.537 4.320 0.000 0.000 0.263 206 K C -0.233 176.364 176.600 -0.004 0.000 0.973 206 K CA -0.766 55.494 56.287 -0.044 0.000 0.846 206 K CB 1.428 33.900 32.500 -0.046 0.000 1.100 206 K HN 0.067 nan 8.250 nan 0.000 0.438 207 K N 5.134 125.564 120.400 0.050 0.000 2.322 207 K HA 0.189 4.509 4.320 0.000 0.000 0.283 207 K C -0.634 176.062 176.600 0.160 0.000 1.042 207 K CA -0.315 56.039 56.287 0.111 0.000 0.958 207 K CB 0.504 33.069 32.500 0.109 0.000 0.984 207 K HN 0.590 nan 8.250 nan 0.000 0.473 208 I N 6.265 126.973 120.570 0.230 0.000 2.301 208 I HA 0.104 4.274 4.170 0.000 0.000 0.292 208 I C -0.160 176.233 176.117 0.460 0.000 1.046 208 I CA -0.834 60.623 61.300 0.262 0.000 1.282 208 I CB 1.053 39.136 38.000 0.139 0.000 1.409 208 I HN 0.342 nan 8.210 nan 0.000 0.484 209 V N 5.856 125.992 119.914 0.370 0.000 2.628 209 V HA 0.660 4.780 4.120 0.000 0.000 0.306 209 V C -2.363 173.949 176.094 0.362 0.000 1.045 209 V CA -2.137 60.373 62.300 0.350 0.000 0.905 209 V CB 1.417 33.343 31.823 0.172 0.000 0.997 209 V HN 0.507 nan 8.190 nan 0.000 0.436 210 P HA 0.159 nan 4.420 nan 0.000 0.265 210 P C -0.069 177.315 177.300 0.141 0.000 1.187 210 P CA 0.041 63.281 63.100 0.233 0.000 0.766 210 P CB 0.577 32.244 31.700 -0.055 0.000 0.820 211 R N 0.000 120.586 120.500 0.143 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.154 56.100 0.090 0.000 0.921 211 R CB 0.000 30.349 30.300 0.083 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535