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 1hlt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWTGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.143 176.117 0.044 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 6.117 126.062 119.914 0.051 0.000 2.470 17 V HA 0.195 4.310 4.120 -0.009 0.000 0.276 17 V C 0.844 176.971 176.094 0.054 0.000 1.040 17 V CA 0.313 62.643 62.300 0.049 0.000 1.008 17 V CB 0.777 32.629 31.823 0.048 0.000 0.990 17 V HN 0.925 nan 8.190 nan 0.000 0.477 18 E N 2.646 122.875 120.200 0.049 0.000 3.303 18 E HA -0.148 4.196 4.350 -0.009 0.000 0.302 18 E C 0.638 177.270 176.600 0.054 0.000 0.902 18 E CA 0.992 57.425 56.400 0.054 0.000 1.042 18 E CB -1.265 28.477 29.700 0.070 0.000 1.528 18 E HN 1.019 nan 8.360 nan 0.000 0.424 19 G N -1.102 107.722 108.800 0.041 0.000 2.494 19 G HA2 0.589 4.543 3.960 -0.009 0.000 0.270 19 G HA3 0.589 4.543 3.960 -0.009 0.000 0.270 19 G C 0.132 175.045 174.900 0.023 0.000 1.423 19 G CA 0.309 45.426 45.100 0.028 0.000 1.055 19 G HN 0.219 nan 8.290 nan 0.000 0.536 20 S N -1.657 114.048 115.700 0.009 0.000 2.841 20 S HA 0.516 4.981 4.470 -0.009 0.000 0.318 20 S C -1.437 173.161 174.600 -0.004 0.000 1.127 20 S CA -0.528 57.677 58.200 0.008 0.000 0.883 20 S CB 1.827 65.034 63.200 0.011 0.000 1.271 20 S HN 0.529 nan 8.310 nan 0.000 0.567 21 D N 0.780 121.184 120.400 0.006 0.000 2.193 21 D HA 0.649 5.283 4.640 -0.009 0.000 0.244 21 D C -0.116 176.194 176.300 0.017 0.000 1.064 21 D CA -0.156 53.846 54.000 0.003 0.000 0.845 21 D CB 1.282 42.098 40.800 0.026 0.000 1.148 21 D HN 0.688 nan 8.370 nan 0.000 0.464 22 A N 3.199 126.016 122.820 -0.006 0.000 2.386 22 A HA 0.247 4.562 4.320 -0.009 0.000 0.246 22 A C 0.268 177.970 177.584 0.198 0.000 1.089 22 A CA -0.088 51.975 52.037 0.044 0.000 0.790 22 A CB 0.303 19.294 19.000 -0.014 0.000 1.042 22 A HN 0.626 nan 8.150 nan 0.000 0.497 23 E N 0.467 120.729 120.200 0.104 0.000 2.214 23 E HA 0.329 4.674 4.350 -0.009 0.000 0.274 23 E C -0.409 176.164 176.600 -0.046 0.000 0.977 23 E CA -0.847 55.578 56.400 0.042 0.000 0.827 23 E CB 1.120 30.814 29.700 -0.011 0.000 1.130 23 E HN 0.460 nan 8.360 nan 0.000 0.394 24 I N 1.558 122.036 120.570 -0.154 0.000 2.880 24 I HA -0.101 4.064 4.170 -0.009 0.000 0.296 24 I C 1.656 177.725 176.117 -0.080 0.000 1.220 24 I CA 1.138 62.328 61.300 -0.182 0.000 1.435 24 I CB -0.594 37.324 38.000 -0.136 0.000 1.339 24 I HN 0.976 nan 8.210 nan 0.000 0.583 25 G N 5.284 114.071 108.800 -0.023 0.000 2.200 25 G HA2 -0.377 3.578 3.960 -0.009 0.000 0.268 25 G HA3 -0.377 3.578 3.960 -0.009 0.000 0.268 25 G C 1.083 175.851 174.900 -0.219 0.000 0.986 25 G CA 0.804 45.835 45.100 -0.115 0.000 0.677 25 G HN 0.680 nan 8.290 nan 0.000 0.532 26 M N 0.078 119.562 119.600 -0.193 0.000 2.460 26 M HA 0.168 4.643 4.480 -0.009 0.000 0.263 26 M C 1.251 177.290 176.300 -0.435 0.000 1.071 26 M CA 1.842 56.992 55.300 -0.250 0.000 1.096 26 M CB 0.179 32.683 32.600 -0.160 0.000 1.408 26 M HN 0.446 nan 8.290 nan 0.000 0.463 27 S N -0.117 115.279 115.700 -0.508 0.000 2.564 27 S HA 0.317 4.781 4.470 -0.009 0.000 0.141 27 S C -2.253 171.742 174.600 -1.008 0.000 1.474 27 S CA -1.160 56.527 58.200 -0.855 0.000 1.236 27 S CB 0.557 63.468 63.200 -0.482 0.000 1.481 27 S HN 0.102 nan 8.310 nan 0.000 0.397 28 P HA 0.017 nan 4.420 nan 0.000 0.220 28 P C 0.919 177.926 177.300 -0.488 0.000 1.148 28 P CA 0.837 63.540 63.100 -0.661 0.000 0.803 28 P CB -0.287 31.160 31.700 -0.421 0.000 0.782 29 W N -0.810 120.484 121.300 -0.010 0.000 3.077 29 W HA 0.308 4.967 4.660 -0.001 0.000 0.245 29 W C 0.573 177.118 176.519 0.043 0.000 1.316 29 W CA -0.625 56.729 57.345 0.014 0.000 1.537 29 W CB -1.704 27.757 29.460 0.002 0.000 1.131 29 W HN -0.108 nan 8.180 nan 0.000 0.695 30 Q N 1.841 121.669 119.800 0.046 0.000 2.352 30 Q HA 0.388 4.723 4.340 -0.009 0.000 0.260 30 Q C -0.777 175.334 176.000 0.185 0.000 0.976 30 Q CA 0.016 55.890 55.803 0.119 0.000 0.881 30 Q CB 1.141 29.849 28.738 -0.051 0.000 1.235 30 Q HN 0.098 nan 8.270 nan 0.000 0.419 31 V N 4.497 124.552 119.914 0.236 0.000 2.841 31 V HA 0.418 4.532 4.120 -0.009 0.000 0.310 31 V C -0.603 175.702 176.094 0.352 0.000 1.090 31 V CA -0.822 61.639 62.300 0.267 0.000 0.930 31 V CB 2.120 34.075 31.823 0.219 0.000 1.014 31 V HN 0.858 nan 8.190 nan 0.000 0.425 32 M N 4.607 124.429 119.600 0.371 0.000 2.129 32 M HA 0.523 4.997 4.480 -0.009 0.000 0.348 32 M C -1.219 175.229 176.300 0.247 0.000 1.116 32 M CA -0.621 54.901 55.300 0.370 0.000 1.022 32 M CB 1.178 33.857 32.600 0.132 0.000 1.599 32 M HN 0.652 nan 8.290 nan 0.000 0.449 33 L N 5.463 126.831 121.223 0.242 0.000 2.265 33 L HA 0.412 4.746 4.340 -0.009 0.000 0.288 33 L C -1.537 175.472 176.870 0.231 0.000 1.058 33 L CA -0.374 54.584 54.840 0.198 0.000 0.809 33 L CB 0.677 42.830 42.059 0.156 0.000 1.179 33 L HN 0.594 nan 8.230 nan 0.000 0.429 34 F N 5.737 125.703 119.950 0.026 0.000 2.415 34 F HA 0.445 4.969 4.527 -0.005 0.000 0.348 34 F C 0.559 176.357 175.800 -0.002 0.000 1.119 34 F CA -0.405 57.595 58.000 0.000 0.000 1.069 34 F CB 0.938 39.925 39.000 -0.021 0.000 1.124 34 F HN 0.522 nan 8.300 nan 0.000 0.472 35 R N 1.982 122.183 120.500 -0.498 0.000 2.745 35 R HA 0.247 4.582 4.340 -0.009 0.000 0.251 35 R C -0.086 175.927 176.300 -0.477 0.000 1.257 35 R CA -0.343 55.543 56.100 -0.358 0.000 1.102 35 R CB 0.758 30.885 30.300 -0.289 0.000 1.151 35 R HN 0.641 nan 8.270 nan 0.000 0.571 36 S N 1.599 117.235 115.700 -0.107 0.000 2.515 36 S HA 0.135 4.600 4.470 -0.009 0.000 0.285 36 S C -2.043 172.503 174.600 -0.091 0.000 1.265 36 S CA -1.376 56.773 58.200 -0.086 0.000 1.079 36 S CB 0.322 63.493 63.200 -0.047 0.000 0.877 36 S HN 0.321 nan 8.310 nan 0.000 0.493 37 P HA 0.125 nan 4.420 nan 0.000 0.271 37 P C -0.736 176.463 177.300 -0.169 0.000 1.218 37 P CA -0.270 62.772 63.100 -0.096 0.000 0.780 37 P CB 0.285 31.942 31.700 -0.072 0.000 0.901 38 Q N 2.345 122.062 119.800 -0.138 0.000 2.244 38 Q HA 0.110 4.444 4.340 -0.009 0.000 0.278 38 Q C 0.191 175.991 176.000 -0.334 0.000 1.093 38 Q CA 0.749 56.405 55.803 -0.246 0.000 0.916 38 Q CB -0.134 28.660 28.738 0.093 0.000 1.159 38 Q HN 0.561 nan 8.270 nan 0.000 0.384 39 E N 0.918 120.652 120.200 -0.777 0.000 2.389 39 E HA 0.270 4.615 4.350 -0.009 0.000 0.281 39 E C -1.620 174.638 176.600 -0.569 0.000 1.111 39 E CA -0.956 55.157 56.400 -0.479 0.000 0.869 39 E CB 0.302 29.868 29.700 -0.222 0.000 1.259 39 E HN 0.303 nan 8.360 nan 0.000 0.434 40 L N 1.809 122.909 121.223 -0.204 0.000 2.490 40 L HA 0.193 4.528 4.340 -0.009 0.000 0.274 40 L C -0.316 176.535 176.870 -0.032 0.000 1.201 40 L CA 0.078 54.897 54.840 -0.036 0.000 0.869 40 L CB 0.734 42.840 42.059 0.079 0.000 1.123 40 L HN 0.813 nan 8.230 nan 0.000 0.484 41 L N 3.911 125.144 121.223 0.016 0.000 2.738 41 L HA 0.403 4.738 4.340 -0.009 0.000 0.178 41 L C -0.088 176.832 176.870 0.083 0.000 1.281 41 L CA 0.797 55.654 54.840 0.029 0.000 0.864 41 L CB 0.509 42.579 42.059 0.019 0.000 1.224 41 L HN 0.780 nan 8.230 nan 0.000 0.520 42 c N -2.333 116.337 118.600 0.116 0.000 3.314 42 c HA 0.693 5.258 4.570 -0.009 0.000 0.344 42 c C 0.325 174.531 174.090 0.192 0.000 1.461 42 c CA -0.905 55.506 56.329 0.137 0.000 1.249 42 c CB 0.634 43.189 42.510 0.075 0.000 1.632 42 c HN 0.538 nan 8.230 nan 0.000 0.452 43 G N -0.227 108.685 108.800 0.185 0.000 2.557 43 G HA2 0.826 4.780 3.960 -0.009 0.000 0.292 43 G HA3 0.826 4.780 3.960 -0.009 0.000 0.292 43 G C -0.519 174.487 174.900 0.176 0.000 1.237 43 G CA 0.453 45.676 45.100 0.206 0.000 0.978 43 G HN 1.692 nan 8.290 nan 0.000 0.498 44 A N -1.287 121.646 122.820 0.188 0.000 2.467 44 A HA 0.827 5.141 4.320 -0.009 0.000 0.301 44 A C -0.620 177.089 177.584 0.207 0.000 1.126 44 A CA 0.164 52.311 52.037 0.184 0.000 0.632 44 A CB 0.896 20.006 19.000 0.184 0.000 1.331 44 A HN 2.122 nan 8.150 nan 0.000 0.482 45 S N -0.496 115.332 115.700 0.214 0.000 2.566 45 S HA 0.576 5.040 4.470 -0.009 0.000 0.273 45 S C -1.241 173.505 174.600 0.242 0.000 1.157 45 S CA -0.544 57.808 58.200 0.253 0.000 0.938 45 S CB 1.231 64.560 63.200 0.215 0.000 1.087 45 S HN 1.849 nan 8.310 nan 0.000 0.474 46 L N 4.018 125.405 121.223 0.274 0.000 2.360 46 L HA 0.508 4.842 4.340 -0.009 0.000 0.276 46 L C 0.708 177.702 176.870 0.208 0.000 1.121 46 L CA -0.228 54.756 54.840 0.240 0.000 0.845 46 L CB 0.175 42.373 42.059 0.232 0.000 1.143 46 L HN 0.883 nan 8.230 nan 0.000 0.452 47 I N 0.780 121.463 120.570 0.188 0.000 4.181 47 I HA 0.354 4.519 4.170 -0.009 0.000 0.331 47 I C 0.574 176.764 176.117 0.123 0.000 1.312 47 I CA 0.371 61.747 61.300 0.126 0.000 1.146 47 I CB 0.120 38.186 38.000 0.110 0.000 1.074 47 I HN 0.617 nan 8.210 nan 0.000 0.402 48 S N 0.924 116.746 115.700 0.204 0.000 2.873 48 S HA 0.233 4.697 4.470 -0.009 0.000 0.303 48 S C -0.485 174.388 174.600 0.456 0.000 1.222 48 S CA 0.042 58.410 58.200 0.281 0.000 0.923 48 S CB 0.797 64.165 63.200 0.279 0.000 1.286 48 S HN 0.298 nan 8.310 nan 0.000 0.571 49 D N -0.126 120.540 120.400 0.444 0.000 2.340 49 D HA 0.188 4.823 4.640 -0.009 0.000 0.217 49 D C 1.009 177.370 176.300 0.103 0.000 1.081 49 D CA -0.076 54.071 54.000 0.245 0.000 0.842 49 D CB -0.212 40.511 40.800 -0.129 0.000 0.934 49 D HN 0.729 nan 8.370 nan 0.000 0.511 50 R N -2.375 118.206 120.500 0.136 0.000 2.435 50 R HA 0.211 4.545 4.340 -0.009 0.000 0.276 50 R C -0.650 175.582 176.300 -0.113 0.000 0.866 50 R CA -0.598 55.484 56.100 -0.031 0.000 1.085 50 R CB -0.388 29.843 30.300 -0.115 0.000 1.751 50 R HN -0.075 nan 8.270 nan 0.000 0.463 51 W N 1.423 122.766 121.300 0.073 0.000 2.606 51 W HA 0.661 5.315 4.660 -0.010 0.000 0.332 51 W C -0.419 176.152 176.519 0.087 0.000 1.052 51 W CA -0.682 56.696 57.345 0.055 0.000 1.223 51 W CB 2.038 31.502 29.460 0.007 0.000 1.383 51 W HN -0.289 nan 8.180 nan 0.000 0.524 52 V N 4.060 124.180 119.914 0.343 0.000 2.789 52 V HA 0.510 4.625 4.120 -0.009 0.000 0.311 52 V C -1.148 175.102 176.094 0.261 0.000 1.073 52 V CA -1.166 61.289 62.300 0.258 0.000 0.921 52 V CB 1.735 33.677 31.823 0.197 0.000 1.009 52 V HN 0.363 nan 8.190 nan 0.000 0.426 53 L N 3.341 124.696 121.223 0.219 0.000 2.356 53 L HA 0.889 5.224 4.340 -0.009 0.000 0.277 53 L C -0.280 176.697 176.870 0.178 0.000 0.996 53 L CA 0.700 55.663 54.840 0.205 0.000 0.822 53 L CB 1.983 44.152 42.059 0.182 0.000 1.256 53 L HN 0.766 nan 8.230 nan 0.000 0.413 54 T N 2.982 117.634 114.554 0.164 0.000 2.773 54 T HA 0.837 5.181 4.350 -0.009 0.000 0.278 54 T C -0.948 173.794 174.700 0.071 0.000 1.011 54 T CA -0.147 62.022 62.100 0.114 0.000 1.014 54 T CB 1.510 70.432 68.868 0.091 0.000 1.293 54 T HN 0.849 nan 8.240 nan 0.000 0.554 55 A N 0.831 123.644 122.820 -0.010 0.000 2.289 55 A HA 0.665 4.979 4.320 -0.009 0.000 0.298 55 A C 1.440 178.885 177.584 -0.233 0.000 1.208 55 A CA 0.167 52.141 52.037 -0.106 0.000 0.845 55 A CB 0.118 19.012 19.000 -0.176 0.000 1.125 55 A HN 1.046 nan 8.150 nan 0.000 0.517 56 A N 1.994 124.646 122.820 -0.279 0.000 1.927 56 A HA -0.227 4.088 4.320 -0.009 0.000 0.220 56 A C 1.743 179.040 177.584 -0.477 0.000 1.185 56 A CA 1.915 53.667 52.037 -0.475 0.000 0.639 56 A CB -1.066 17.390 19.000 -0.907 0.000 0.820 56 A HN 1.138 nan 8.150 nan 0.000 0.451 57 H N -2.062 116.798 119.070 -0.350 0.000 2.562 57 H HA 0.068 4.619 4.556 -0.009 0.000 0.274 57 H C 1.289 176.636 175.328 0.032 0.000 1.038 57 H CA 0.888 56.939 56.048 0.004 0.000 1.161 57 H CB -0.640 29.235 29.762 0.189 0.000 1.318 57 H HN 0.417 nan 8.280 nan 0.000 0.617 58 c N 0.447 118.870 118.600 -0.295 0.000 2.611 58 c HA 0.217 4.782 4.570 -0.009 0.000 0.282 58 c C 0.937 175.003 174.090 -0.039 0.000 1.321 58 c CA -0.410 55.822 56.329 -0.161 0.000 1.747 58 c CB -0.397 42.026 42.510 -0.145 0.000 2.124 58 c HN 0.325 nan 8.230 nan 0.000 0.531 59 L N 1.074 122.271 121.223 -0.043 0.000 2.399 59 L HA 0.371 4.705 4.340 -0.009 0.000 0.265 59 L C 0.760 177.636 176.870 0.010 0.000 1.089 59 L CA 0.726 55.562 54.840 -0.007 0.000 0.802 59 L CB 0.785 42.843 42.059 -0.001 0.000 1.180 59 L HN 0.132 nan 8.230 nan 0.000 0.454 60 T N -0.449 114.098 114.554 -0.011 0.000 2.881 60 T HA 0.205 4.549 4.350 -0.009 0.000 0.278 60 T C 0.899 175.596 174.700 -0.005 0.000 0.982 60 T CA -0.708 61.385 62.100 -0.013 0.000 0.989 60 T CB 0.663 69.520 68.868 -0.018 0.000 1.058 60 T HN 0.561 nan 8.240 nan 0.000 0.529 61 E N 1.358 121.553 120.200 -0.010 0.000 2.501 61 E HA -0.137 4.208 4.350 -0.009 0.000 0.203 61 E C 0.274 176.874 176.600 -0.001 0.000 1.072 61 E CA 0.555 56.953 56.400 -0.004 0.000 0.885 61 E CB -0.433 29.256 29.700 -0.018 0.000 0.813 61 E HN 0.563 nan 8.360 nan 0.000 0.556 62 N N 0.763 119.460 118.700 -0.004 0.000 2.170 62 N HA 0.042 4.777 4.740 -0.009 0.000 0.222 62 N C 0.276 175.786 175.510 -0.001 0.000 1.218 62 N CA -0.116 52.932 53.050 -0.003 0.000 0.889 62 N CB 0.485 38.967 38.487 -0.008 0.000 1.083 62 N HN 0.078 nan 8.380 nan 0.000 0.520 63 D N 0.136 120.535 120.400 -0.001 0.000 2.392 63 D HA 0.121 4.755 4.640 -0.009 0.000 0.206 63 D C 0.123 176.423 176.300 0.000 0.000 1.046 63 D CA 0.173 54.168 54.000 -0.008 0.000 0.865 63 D CB 1.314 42.103 40.800 -0.017 0.000 0.969 63 D HN 0.069 nan 8.370 nan 0.000 0.509 64 L N 1.106 122.342 121.223 0.022 0.000 2.334 64 L HA 0.474 4.809 4.340 -0.009 0.000 0.272 64 L C -0.136 176.783 176.870 0.081 0.000 1.020 64 L CA -0.819 54.052 54.840 0.052 0.000 0.812 64 L CB 1.556 43.647 42.059 0.054 0.000 1.264 64 L HN -0.149 nan 8.230 nan 0.000 0.439 65 L N 1.427 122.734 121.223 0.141 0.000 2.346 65 L HA 0.652 4.987 4.340 -0.009 0.000 0.274 65 L C -0.458 176.495 176.870 0.139 0.000 1.007 65 L CA -0.477 54.450 54.840 0.145 0.000 0.818 65 L CB 2.224 44.428 42.059 0.242 0.000 1.284 65 L HN 0.258 nan 8.230 nan 0.000 0.424 66 V N 4.517 124.484 119.914 0.088 0.000 2.417 66 V HA 0.565 4.679 4.120 -0.009 0.000 0.291 66 V C -0.178 175.956 176.094 0.067 0.000 1.024 66 V CA -0.750 61.608 62.300 0.096 0.000 0.861 66 V CB 1.673 33.551 31.823 0.091 0.000 0.985 66 V HN 0.587 nan 8.190 nan 0.000 0.436 67 R N 5.373 125.916 120.500 0.073 0.000 2.288 67 R HA 0.607 4.942 4.340 -0.009 0.000 0.326 67 R C -1.135 175.225 176.300 0.100 0.000 0.959 67 R CA -0.440 55.682 56.100 0.037 0.000 0.834 67 R CB 1.652 31.914 30.300 -0.063 0.000 1.157 67 R HN 0.613 nan 8.270 nan 0.000 0.470 68 I N 0.853 121.482 120.570 0.099 0.000 2.362 68 I HA 0.355 4.519 4.170 -0.009 0.000 0.289 68 I C 0.906 177.092 176.117 0.115 0.000 0.994 68 I CA -0.409 60.970 61.300 0.131 0.000 1.158 68 I CB 1.912 39.996 38.000 0.140 0.000 1.315 68 I HN 0.864 nan 8.210 nan 0.000 0.451 69 G N 4.104 112.989 108.800 0.141 0.000 2.215 69 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.198 69 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.198 69 G C -0.107 174.848 174.900 0.092 0.000 1.047 69 G CA -0.575 44.598 45.100 0.121 0.000 0.747 69 G HN 0.589 nan 8.290 nan 0.000 0.495 70 K N -1.732 118.784 120.400 0.194 0.000 2.240 70 K HA 0.744 5.059 4.320 -0.009 0.000 0.237 70 K C 0.676 177.546 176.600 0.450 0.000 1.027 70 K CA -0.471 55.938 56.287 0.203 0.000 0.937 70 K CB 1.321 33.833 32.500 0.020 0.000 1.171 70 K HN 0.277 nan 8.250 nan 0.000 0.479 71 H N -1.259 118.005 119.070 0.324 0.000 2.192 71 H HA 0.102 4.657 4.556 -0.002 0.000 0.176 71 H C -0.381 175.240 175.328 0.489 0.000 0.901 71 H CA 0.098 56.374 56.048 0.379 0.000 0.923 71 H CB 0.476 30.321 29.762 0.139 0.000 1.057 71 H HN 0.400 nan 8.280 nan 0.000 0.394 72 S N 1.050 116.866 115.700 0.192 0.000 2.475 72 S HA 0.228 4.693 4.470 -0.009 0.000 0.281 72 S C 1.219 175.647 174.600 -0.288 0.000 1.198 72 S CA -0.548 57.655 58.200 0.005 0.000 1.063 72 S CB 1.111 64.318 63.200 0.012 0.000 0.972 72 S HN 0.495 nan 8.310 nan 0.000 0.486 73 R N 2.243 122.491 120.500 -0.420 0.000 2.081 73 R HA -0.092 4.242 4.340 -0.009 0.000 0.235 73 R C 2.070 178.149 176.300 -0.367 0.000 1.131 73 R CA 2.290 57.977 56.100 -0.690 0.000 0.960 73 R CB -0.641 29.490 30.300 -0.282 0.000 0.856 73 R HN 0.898 nan 8.270 nan 0.000 0.436 74 T N -1.820 112.622 114.554 -0.187 0.000 2.904 74 T HA -0.007 4.337 4.350 -0.009 0.000 0.243 74 T C 1.034 175.690 174.700 -0.074 0.000 1.024 74 T CA -0.238 61.809 62.100 -0.089 0.000 1.158 74 T CB -0.263 68.583 68.868 -0.038 0.000 0.867 74 T HN 0.088 nan 8.240 nan 0.000 0.429 75 R N 1.170 121.632 120.500 -0.062 0.000 2.585 75 R HA 0.171 4.506 4.340 -0.009 0.000 0.275 75 R C 0.148 176.434 176.300 -0.022 0.000 1.018 75 R CA -0.321 55.760 56.100 -0.032 0.000 1.072 75 R CB -0.313 29.966 30.300 -0.034 0.000 0.953 75 R HN 0.538 nan 8.270 nan 0.000 0.419 76 Y N 3.401 123.626 120.300 -0.125 0.000 2.780 76 Y HA 0.316 4.867 4.550 0.002 0.000 0.449 76 Y C 1.099 176.928 175.900 -0.118 0.000 1.395 76 Y CA -0.166 57.846 58.100 -0.148 0.000 1.864 76 Y CB 0.325 38.703 38.460 -0.137 0.000 1.728 76 Y HN 0.694 nan 8.280 nan 0.000 0.686 77 R N -0.987 119.166 120.500 -0.578 0.000 3.059 77 R HA 0.252 4.586 4.340 -0.009 0.000 0.161 77 R C 0.614 176.705 176.300 -0.348 0.000 0.758 77 R CA 0.438 56.182 56.100 -0.593 0.000 1.064 77 R CB 0.017 30.101 30.300 -0.360 0.000 1.538 77 R HN 0.698 nan 8.270 nan 0.000 0.574 78 N N -0.164 118.394 118.700 -0.238 0.000 2.251 78 N HA 0.237 4.972 4.740 -0.009 0.000 0.217 78 N C 0.505 175.926 175.510 -0.149 0.000 1.124 78 N CA -0.049 52.907 53.050 -0.157 0.000 0.843 78 N CB 0.719 39.144 38.487 -0.104 0.000 1.024 78 N HN 0.147 nan 8.380 nan 0.000 0.501 79 I N -0.074 120.363 120.570 -0.221 0.000 3.098 79 I HA 0.009 4.173 4.170 -0.009 0.000 0.241 79 I C 1.025 177.043 176.117 -0.165 0.000 1.081 79 I CA 0.017 61.151 61.300 -0.276 0.000 1.487 79 I CB 0.176 37.904 38.000 -0.454 0.000 1.366 79 I HN 0.132 nan 8.210 nan 0.000 0.463 80 E N 2.687 122.776 120.200 -0.185 0.000 2.418 80 E HA 0.009 4.353 4.350 -0.009 0.000 0.261 80 E C -0.342 176.230 176.600 -0.048 0.000 1.070 80 E CA 0.127 56.464 56.400 -0.105 0.000 0.931 80 E CB 0.688 30.298 29.700 -0.151 0.000 0.954 80 E HN 0.061 nan 8.360 nan 0.000 0.439 81 K N 3.494 123.903 120.400 0.015 0.000 2.426 81 K HA 0.482 4.797 4.320 -0.009 0.000 0.251 81 K C -1.222 175.409 176.600 0.052 0.000 0.941 81 K CA -0.674 55.637 56.287 0.039 0.000 0.808 81 K CB 1.267 33.796 32.500 0.049 0.000 1.265 81 K HN 0.525 nan 8.250 nan 0.000 0.432 82 I N 1.609 122.210 120.570 0.051 0.000 2.465 82 I HA 0.339 4.504 4.170 -0.009 0.000 0.291 82 I C -0.453 175.678 176.117 0.024 0.000 1.014 82 I CA -0.594 60.723 61.300 0.029 0.000 1.093 82 I CB 2.127 40.131 38.000 0.006 0.000 1.267 82 I HN 0.468 nan 8.210 nan 0.000 0.431 83 S N 5.981 121.697 115.700 0.027 0.000 2.667 83 S HA 0.758 5.223 4.470 -0.009 0.000 0.292 83 S C -0.768 173.844 174.600 0.020 0.000 1.126 83 S CA -0.739 57.473 58.200 0.020 0.000 0.881 83 S CB 2.190 65.404 63.200 0.023 0.000 1.132 83 S HN 0.452 nan 8.310 nan 0.000 0.492 84 M N 2.190 121.794 119.600 0.007 0.000 2.457 84 M HA 0.460 4.934 4.480 -0.009 0.000 0.300 84 M C -1.247 175.048 176.300 -0.009 0.000 1.141 84 M CA -0.594 54.710 55.300 0.007 0.000 0.901 84 M CB 1.595 34.197 32.600 0.003 0.000 1.687 84 M HN 0.382 nan 8.290 nan 0.000 0.449 85 L N 1.896 123.118 121.223 -0.002 0.000 2.453 85 L HA 0.093 4.427 4.340 -0.009 0.000 0.272 85 L C 1.263 178.113 176.870 -0.034 0.000 1.182 85 L CA 0.249 55.080 54.840 -0.016 0.000 0.858 85 L CB 0.275 42.338 42.059 0.007 0.000 1.120 85 L HN 0.894 nan 8.230 nan 0.000 0.474 86 E N 1.766 121.930 120.200 -0.061 0.000 2.132 86 E HA -0.019 4.326 4.350 -0.009 0.000 0.193 86 E C 0.326 176.895 176.600 -0.051 0.000 0.951 86 E CA 0.478 56.841 56.400 -0.062 0.000 0.843 86 E CB 0.773 30.422 29.700 -0.085 0.000 0.807 86 E HN 0.388 nan 8.360 nan 0.000 0.467 87 K N -0.613 119.761 120.400 -0.044 0.000 2.399 87 K HA 0.675 4.989 4.320 -0.009 0.000 0.260 87 K C -1.515 175.096 176.600 0.019 0.000 1.049 87 K CA -0.591 55.665 56.287 -0.051 0.000 0.890 87 K CB 1.506 33.984 32.500 -0.037 0.000 1.430 87 K HN 0.170 nan 8.250 nan 0.000 0.459 88 I N 1.892 122.438 120.570 -0.040 0.000 2.715 88 I HA 0.360 4.525 4.170 -0.009 0.000 0.288 88 I C -1.838 174.300 176.117 0.035 0.000 1.371 88 I CA -0.747 60.636 61.300 0.137 0.000 1.056 88 I CB 1.936 39.979 38.000 0.073 0.000 1.339 88 I HN 0.686 nan 8.210 nan 0.000 0.425 89 Y N 6.089 126.537 120.300 0.247 0.000 2.350 89 Y HA 0.611 5.155 4.550 -0.010 0.000 0.338 89 Y C -0.170 175.948 175.900 0.363 0.000 0.961 89 Y CA -0.971 57.318 58.100 0.314 0.000 1.100 89 Y CB 1.693 40.387 38.460 0.390 0.000 1.179 89 Y HN 0.275 nan 8.280 nan 0.000 0.454 90 I N 3.201 123.999 120.570 0.381 0.000 2.377 90 I HA 0.185 4.349 4.170 -0.009 0.000 0.293 90 I C 0.235 176.409 176.117 0.094 0.000 0.987 90 I CA -0.918 60.524 61.300 0.237 0.000 1.185 90 I CB 0.869 38.967 38.000 0.164 0.000 1.341 90 I HN 0.609 nan 8.210 nan 0.000 0.455 91 H N 8.728 127.613 119.070 -0.308 0.000 3.216 91 H HA -0.009 4.542 4.556 -0.009 0.000 0.283 91 H C -1.719 173.454 175.328 -0.258 0.000 0.921 91 H CA -0.914 54.648 56.048 -0.809 0.000 1.419 91 H CB 1.037 30.369 29.762 -0.717 0.000 1.460 91 H HN 0.361 nan 8.280 nan 0.000 0.553 92 P HA -0.130 nan 4.420 nan 0.000 0.218 92 P C 0.550 177.958 177.300 0.180 0.000 1.146 92 P CA 1.349 64.454 63.100 0.008 0.000 0.813 92 P CB 0.211 31.877 31.700 -0.056 0.000 0.778 93 R N -0.896 119.860 120.500 0.426 0.000 2.893 93 R HA 0.137 4.471 4.340 -0.009 0.000 0.317 93 R C -0.001 176.338 176.300 0.065 0.000 1.239 93 R CA -0.614 55.576 56.100 0.150 0.000 1.128 93 R CB -0.673 29.689 30.300 0.104 0.000 1.377 93 R HN 0.223 nan 8.270 nan 0.000 0.583 94 Y N 1.451 121.790 120.300 0.064 0.000 2.436 94 Y HA 0.142 4.687 4.550 -0.008 0.000 0.336 94 Y C -0.197 175.728 175.900 0.041 0.000 1.049 94 Y CA -1.395 56.726 58.100 0.034 0.000 1.294 94 Y CB 0.406 38.931 38.460 0.109 0.000 1.179 94 Y HN -0.094 nan 8.280 nan 0.000 0.520 95 N N 8.278 126.836 118.700 -0.237 0.000 2.719 95 N HA 0.050 4.785 4.740 -0.009 0.000 0.243 95 N C -0.141 175.031 175.510 -0.563 0.000 1.104 95 N CA -0.591 52.203 53.050 -0.428 0.000 0.981 95 N CB -0.156 38.172 38.487 -0.265 0.000 1.290 95 N HN 0.803 nan 8.380 nan 0.000 0.513 96 W N 3.107 123.928 121.300 -0.799 0.000 3.441 96 W HA 0.191 4.845 4.660 -0.009 0.000 0.361 96 W C 0.865 177.207 176.519 -0.294 0.000 1.184 96 W CA -0.583 56.417 57.345 -0.575 0.000 1.746 96 W CB -0.851 28.305 29.460 -0.507 0.000 0.961 96 W HN 0.495 nan 8.180 nan 0.000 0.787 97 E N 2.980 122.931 120.200 -0.415 0.000 2.351 97 E HA -0.348 3.996 4.350 -0.009 0.000 0.249 97 E C 0.827 177.235 176.600 -0.320 0.000 1.062 97 E CA 3.076 59.289 56.400 -0.313 0.000 1.066 97 E CB -0.310 29.227 29.700 -0.272 0.000 0.955 97 E HN 0.446 nan 8.360 nan 0.000 0.504 98 N N -1.312 117.184 118.700 -0.340 0.000 2.471 98 N HA 0.078 4.813 4.740 -0.009 0.000 0.270 98 N C 0.115 175.354 175.510 -0.452 0.000 1.490 98 N CA 0.065 52.833 53.050 -0.469 0.000 0.850 98 N CB -0.176 38.045 38.487 -0.444 0.000 1.411 98 N HN 0.349 nan 8.380 nan 0.000 0.488 99 L N -0.456 120.608 121.223 -0.264 0.000 4.040 99 L HA -0.222 4.113 4.340 -0.009 0.000 0.410 99 L C -0.577 176.337 176.870 0.075 0.000 1.187 99 L CA 0.755 55.580 54.840 -0.026 0.000 0.956 99 L CB -1.114 40.893 42.059 -0.087 0.000 2.022 99 L HN 0.300 nan 8.230 nan 0.000 0.897 100 D N 1.738 122.132 120.400 -0.010 0.000 2.382 100 D HA 0.238 4.873 4.640 -0.009 0.000 0.259 100 D C 0.635 176.971 176.300 0.061 0.000 1.224 100 D CA 0.487 54.498 54.000 0.018 0.000 0.894 100 D CB 0.309 41.078 40.800 -0.051 0.000 1.127 100 D HN 0.231 nan 8.370 nan 0.000 0.487 101 R N 2.509 123.042 120.500 0.056 0.000 2.979 101 R HA -0.155 4.180 4.340 -0.009 0.000 0.272 101 R C -0.926 175.431 176.300 0.095 0.000 0.981 101 R CA 0.282 56.357 56.100 -0.042 0.000 0.653 101 R CB -1.432 28.634 30.300 -0.390 0.000 1.397 101 R HN 0.373 nan 8.270 nan 0.000 0.416 102 D N 1.691 122.159 120.400 0.113 0.000 2.896 102 D HA 0.267 4.901 4.640 -0.009 0.000 0.240 102 D C -0.441 175.856 176.300 -0.005 0.000 1.193 102 D CA -0.142 53.873 54.000 0.025 0.000 0.983 102 D CB 0.206 41.135 40.800 0.215 0.000 1.074 102 D HN 0.420 nan 8.370 nan 0.000 0.496 103 I N 0.747 121.305 120.570 -0.020 0.000 2.498 103 I HA 0.669 4.834 4.170 -0.009 0.000 0.290 103 I C -1.348 174.847 176.117 0.131 0.000 1.032 103 I CA -0.562 60.797 61.300 0.098 0.000 1.073 103 I CB 1.581 39.688 38.000 0.178 0.000 1.251 103 I HN 0.163 nan 8.210 nan 0.000 0.426 104 A N 7.594 130.546 122.820 0.220 0.000 2.520 104 A HA 0.736 5.051 4.320 -0.009 0.000 0.298 104 A C -1.935 175.854 177.584 0.342 0.000 1.051 104 A CA -0.482 51.734 52.037 0.298 0.000 0.690 104 A CB 1.464 20.553 19.000 0.149 0.000 1.281 104 A HN 0.653 nan 8.150 nan 0.000 0.402 105 L N 3.039 124.521 121.223 0.432 0.000 2.333 105 L HA 0.706 5.040 4.340 -0.009 0.000 0.280 105 L C -0.255 176.916 176.870 0.502 0.000 1.004 105 L CA -0.403 54.687 54.840 0.417 0.000 0.820 105 L CB 1.633 43.848 42.059 0.259 0.000 1.247 105 L HN 0.895 nan 8.230 nan 0.000 0.416 106 M N 3.495 123.334 119.600 0.399 0.000 2.259 106 M HA 0.503 4.977 4.480 -0.009 0.000 0.304 106 M C -1.175 175.165 176.300 0.067 0.000 1.019 106 M CA -0.723 54.733 55.300 0.260 0.000 0.922 106 M CB 2.137 34.844 32.600 0.179 0.000 1.600 106 M HN 0.377 nan 8.290 nan 0.000 0.433 107 K N 5.355 125.644 120.400 -0.185 0.000 2.213 107 K HA 0.522 4.836 4.320 -0.009 0.000 0.270 107 K C -1.190 175.212 176.600 -0.329 0.000 1.002 107 K CA -0.540 55.346 56.287 -0.668 0.000 0.868 107 K CB 1.262 32.999 32.500 -1.272 0.000 1.093 107 K HN 0.979 nan 8.250 nan 0.000 0.454 108 L N 4.052 125.105 121.223 -0.283 0.000 2.483 108 L HA 0.021 4.356 4.340 -0.009 0.000 0.275 108 L C 1.676 178.455 176.870 -0.152 0.000 1.220 108 L CA 0.134 54.886 54.840 -0.147 0.000 0.833 108 L CB 0.391 42.394 42.059 -0.093 0.000 1.102 108 L HN 0.825 nan 8.230 nan 0.000 0.490 109 K N 0.801 121.147 120.400 -0.090 0.000 2.155 109 K HA 0.001 4.315 4.320 -0.009 0.000 0.203 109 K C 0.062 176.620 176.600 -0.069 0.000 1.052 109 K CA 1.146 57.389 56.287 -0.074 0.000 0.948 109 K CB 0.350 32.822 32.500 -0.047 0.000 0.728 109 K HN 0.384 nan 8.250 nan 0.000 0.448 110 K N 0.165 120.525 120.400 -0.066 0.000 2.482 110 K HA 0.357 4.671 4.320 -0.009 0.000 0.257 110 K C -2.786 173.774 176.600 -0.067 0.000 0.969 110 K CA -2.110 54.141 56.287 -0.060 0.000 0.842 110 K CB 1.603 34.076 32.500 -0.045 0.000 1.359 110 K HN -0.189 nan 8.250 nan 0.000 0.441 111 P HA 0.201 nan 4.420 nan 0.000 0.275 111 P C -0.618 176.622 177.300 -0.101 0.000 1.266 111 P CA -0.603 62.444 63.100 -0.089 0.000 0.793 111 P CB 0.638 32.274 31.700 -0.107 0.000 1.074 112 V N -0.045 119.779 119.914 -0.149 0.000 2.581 112 V HA 0.608 4.723 4.120 -0.009 0.000 0.303 112 V C -0.358 175.514 176.094 -0.371 0.000 1.041 112 V CA -1.066 61.146 62.300 -0.147 0.000 0.907 112 V CB 1.300 33.136 31.823 0.022 0.000 0.994 112 V HN 0.714 nan 8.190 nan 0.000 0.442 113 A N 6.617 129.318 122.820 -0.199 0.000 2.438 113 A HA 0.500 4.814 4.320 -0.009 0.000 0.280 113 A C -0.557 176.980 177.584 -0.079 0.000 1.160 113 A CA 0.005 51.939 52.037 -0.172 0.000 0.821 113 A CB -0.626 18.346 19.000 -0.046 0.000 1.101 113 A HN 0.625 nan 8.150 nan 0.000 0.515 114 F N 2.817 122.773 119.950 0.010 0.000 2.413 114 F HA 0.309 4.829 4.527 -0.012 0.000 0.359 114 F C 1.201 177.033 175.800 0.052 0.000 1.122 114 F CA -0.448 57.562 58.000 0.016 0.000 1.160 114 F CB 0.273 39.236 39.000 -0.061 0.000 1.146 114 F HN 0.573 nan 8.300 nan 0.000 0.514 115 S N 0.854 116.705 115.700 0.253 0.000 2.694 115 S HA 0.252 4.717 4.470 -0.009 0.000 0.278 115 S C 0.654 175.302 174.600 0.080 0.000 1.152 115 S CA -0.819 57.485 58.200 0.174 0.000 1.010 115 S CB 0.842 64.185 63.200 0.239 0.000 1.104 115 S HN 0.480 nan 8.310 nan 0.000 0.547 116 D N -0.079 120.247 120.400 -0.124 0.000 2.309 116 D HA -0.022 4.613 4.640 -0.009 0.000 0.212 116 D C 1.037 177.000 176.300 -0.563 0.000 0.968 116 D CA 1.350 55.092 54.000 -0.430 0.000 0.882 116 D CB -0.306 40.063 40.800 -0.717 0.000 0.918 116 D HN 0.651 nan 8.370 nan 0.000 0.503 117 Y N -0.473 119.822 120.300 -0.007 0.000 2.524 117 Y HA 0.292 4.829 4.550 -0.023 0.000 0.270 117 Y C 1.067 176.966 175.900 -0.002 0.000 1.094 117 Y CA -0.201 57.879 58.100 -0.034 0.000 1.276 117 Y CB 0.556 39.000 38.460 -0.028 0.000 1.130 117 Y HN -0.168 nan 8.280 nan 0.000 0.536 118 I N 1.394 122.091 120.570 0.212 0.000 2.330 118 I HA 0.286 4.450 4.170 -0.009 0.000 0.286 118 I C -1.020 175.209 176.117 0.186 0.000 1.025 118 I CA -0.138 61.294 61.300 0.220 0.000 1.197 118 I CB 0.499 38.672 38.000 0.289 0.000 1.358 118 I HN 0.185 nan 8.210 nan 0.000 0.467 119 H N 7.107 126.114 119.070 -0.105 0.000 3.038 119 H HA 0.435 4.985 4.556 -0.011 0.000 0.362 119 H C -2.813 172.382 175.328 -0.221 0.000 1.167 119 H CA -1.241 54.594 56.048 -0.356 0.000 1.197 119 H CB 3.049 32.674 29.762 -0.228 0.000 1.840 119 H HN 0.251 nan 8.280 nan 0.000 0.540 120 P HA 0.104 nan 4.420 nan 0.000 0.276 120 P C -1.047 176.433 177.300 0.300 0.000 1.244 120 P CA -0.397 62.685 63.100 -0.029 0.000 0.801 120 P CB 1.262 32.799 31.700 -0.272 0.000 1.006 121 V N 2.437 122.432 119.914 0.136 0.000 2.547 121 V HA 0.342 4.457 4.120 -0.009 0.000 0.299 121 V C -0.437 175.534 176.094 -0.204 0.000 1.040 121 V CA -0.620 61.505 62.300 -0.292 0.000 0.913 121 V CB 1.046 32.350 31.823 -0.865 0.000 0.992 121 V HN 0.667 nan 8.190 nan 0.000 0.449 122 C N 6.269 125.391 119.300 -0.296 0.000 2.534 122 C HA 0.531 4.985 4.460 -0.009 0.000 0.385 122 C C 0.265 175.208 174.990 -0.078 0.000 1.264 122 C CA -0.907 57.969 59.018 -0.236 0.000 2.342 122 C CB -0.325 27.127 27.740 -0.481 0.000 2.564 122 C HN 0.773 nan 8.230 nan 0.000 0.603 123 L N 3.250 124.514 121.223 0.069 0.000 2.343 123 L HA 0.471 4.805 4.340 -0.009 0.000 0.275 123 L C -2.003 175.086 176.870 0.366 0.000 1.056 123 L CA -1.436 53.519 54.840 0.192 0.000 0.804 123 L CB 0.778 42.911 42.059 0.124 0.000 1.203 123 L HN 0.424 nan 8.230 nan 0.000 0.440 124 P HA 0.189 nan 4.420 nan 0.000 0.276 124 P C -1.706 175.753 177.300 0.265 0.000 1.261 124 P CA -0.555 62.695 63.100 0.251 0.000 0.800 124 P CB 0.573 32.348 31.700 0.126 0.000 1.066 125 D N 0.283 120.721 120.400 0.063 0.000 2.198 125 D HA 0.124 4.759 4.640 -0.009 0.000 0.247 125 D C 1.038 177.223 176.300 -0.191 0.000 1.010 125 D CA -0.684 53.360 54.000 0.074 0.000 0.880 125 D CB 1.372 42.179 40.800 0.010 0.000 1.209 125 D HN 0.312 nan 8.370 nan 0.000 0.451 126 R N 1.249 121.733 120.500 -0.027 0.000 2.170 126 R HA -0.200 4.134 4.340 -0.009 0.000 0.242 126 R C 0.735 176.786 176.300 -0.415 0.000 1.145 126 R CA 1.432 57.224 56.100 -0.512 0.000 0.984 126 R CB -0.012 30.318 30.300 0.050 0.000 0.869 126 R HN 0.427 nan 8.270 nan 0.000 0.455 127 E N 0.607 120.671 120.200 -0.226 0.000 2.001 127 E HA -0.081 4.263 4.350 -0.009 0.000 0.195 127 E C 0.604 177.058 176.600 -0.243 0.000 1.002 127 E CA 0.964 57.257 56.400 -0.179 0.000 0.819 127 E CB -1.167 28.474 29.700 -0.099 0.000 0.769 127 E HN 0.095 nan 8.360 nan 0.000 0.454 128 T N 0.952 115.332 114.554 -0.290 0.000 2.888 128 T HA 0.245 4.590 4.350 -0.009 0.000 0.301 128 T C 0.752 175.225 174.700 -0.378 0.000 1.001 128 T CA 0.514 62.392 62.100 -0.369 0.000 1.147 128 T CB 0.149 68.637 68.868 -0.634 0.000 0.931 128 T HN 0.281 nan 8.240 nan 0.000 0.541 129 L N 2.364 123.519 121.223 -0.114 0.000 2.058 129 L HA -0.101 4.234 4.340 -0.009 0.000 0.485 129 L C 0.463 177.255 176.870 -0.130 0.000 0.735 129 L CA 0.435 55.297 54.840 0.035 0.000 2.852 129 L CB -1.241 40.817 42.059 -0.001 0.000 0.918 129 L HN 0.523 nan 8.230 nan 0.000 0.669 130 L N 2.613 123.679 121.223 -0.262 0.000 2.334 130 L HA 0.385 4.720 4.340 -0.009 0.000 0.286 130 L C -0.191 176.420 176.870 -0.432 0.000 1.108 130 L CA 0.586 55.201 54.840 -0.374 0.000 0.875 130 L CB 0.192 42.018 42.059 -0.388 0.000 1.246 130 L HN 0.217 nan 8.230 nan 0.000 0.439 131 Q N 3.043 122.518 119.800 -0.542 0.000 2.468 131 Q HA 0.390 4.725 4.340 -0.009 0.000 0.263 131 Q C -0.846 174.862 176.000 -0.487 0.000 0.979 131 Q CA -0.924 54.528 55.803 -0.585 0.000 0.932 131 Q CB 1.593 29.834 28.738 -0.828 0.000 1.462 131 Q HN 0.564 nan 8.270 nan 0.000 0.403 132 A N 0.811 123.453 122.820 -0.297 0.000 2.584 132 A HA 0.407 4.722 4.320 -0.009 0.000 0.239 132 A C 1.291 178.823 177.584 -0.087 0.000 1.043 132 A CA 1.669 53.609 52.037 -0.162 0.000 0.756 132 A CB -0.612 18.312 19.000 -0.127 0.000 0.963 132 A HN 1.322 nan 8.150 nan 0.000 0.511 133 G N 1.020 109.841 108.800 0.035 0.000 2.561 133 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.203 133 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.203 133 G C 0.002 175.078 174.900 0.293 0.000 1.101 133 G CA 0.022 45.231 45.100 0.181 0.000 0.711 133 G HN 0.792 nan 8.290 nan 0.000 0.511 134 Y N 3.159 123.432 120.300 -0.045 0.000 2.465 134 Y HA 0.520 5.064 4.550 -0.009 0.000 0.331 134 Y C 1.132 177.014 175.900 -0.030 0.000 1.102 134 Y CA -0.486 57.585 58.100 -0.047 0.000 1.358 134 Y CB 0.460 38.876 38.460 -0.072 0.000 1.213 134 Y HN 0.212 nan 8.280 nan 0.000 0.525 135 K N 2.239 122.690 120.400 0.085 0.000 2.143 135 K HA 0.630 4.944 4.320 -0.009 0.000 0.272 135 K C 0.480 177.045 176.600 -0.058 0.000 1.001 135 K CA -0.534 55.758 56.287 0.008 0.000 0.915 135 K CB 1.197 33.690 32.500 -0.012 0.000 1.047 135 K HN 0.821 nan 8.250 nan 0.000 0.458 136 G N 1.232 109.883 108.800 -0.247 0.000 2.537 136 G HA2 0.501 4.456 3.960 -0.009 0.000 0.323 136 G HA3 0.501 4.456 3.960 -0.009 0.000 0.323 136 G C -1.279 173.169 174.900 -0.752 0.000 1.207 136 G CA -0.725 43.937 45.100 -0.731 0.000 0.976 136 G HN 0.551 nan 8.290 nan 0.000 0.487 137 R N -0.243 119.866 120.500 -0.652 0.000 2.599 137 R HA 0.625 4.960 4.340 -0.009 0.000 0.295 137 R C -1.296 174.796 176.300 -0.346 0.000 0.963 137 R CA -0.469 55.429 56.100 -0.336 0.000 0.883 137 R CB 1.955 32.188 30.300 -0.112 0.000 1.171 137 R HN 0.330 nan 8.270 nan 0.000 0.450 138 V N 2.492 122.299 119.914 -0.179 0.000 2.581 138 V HA 0.586 4.700 4.120 -0.009 0.000 0.303 138 V C -0.209 175.872 176.094 -0.021 0.000 1.041 138 V CA -0.746 61.542 62.300 -0.020 0.000 0.907 138 V CB 1.736 33.632 31.823 0.121 0.000 0.994 138 V HN 1.003 nan 8.190 nan 0.000 0.442 139 T N -0.112 114.439 114.554 -0.006 0.000 2.912 139 T HA 0.930 5.275 4.350 -0.009 0.000 0.299 139 T C -0.256 174.366 174.700 -0.129 0.000 1.052 139 T CA -0.250 61.792 62.100 -0.096 0.000 0.996 139 T CB 1.926 70.706 68.868 -0.148 0.000 1.070 139 T HN 1.644 nan 8.240 nan 0.000 0.465 140 G N 0.288 108.932 108.800 -0.260 0.000 2.325 140 G HA2 0.377 4.331 3.960 -0.009 0.000 0.297 140 G HA3 0.377 4.331 3.960 -0.009 0.000 0.297 140 G C -1.217 173.513 174.900 -0.283 0.000 1.448 140 G CA -0.893 44.021 45.100 -0.311 0.000 0.838 140 G HN 0.670 nan 8.290 nan 0.000 0.579 141 W N 1.224 122.547 121.300 0.039 0.000 3.151 141 W HA 0.452 5.104 4.660 -0.014 0.000 0.424 141 W C 0.837 177.382 176.519 0.043 0.000 1.012 141 W CA -0.095 57.268 57.345 0.030 0.000 2.018 141 W CB 0.689 30.169 29.460 0.033 0.000 1.087 141 W HN 0.791 nan 8.180 nan 0.000 0.740 142 G N 0.935 109.858 108.800 0.206 0.000 2.613 142 G HA2 0.175 4.130 3.960 -0.009 0.000 0.303 142 G HA3 0.175 4.130 3.960 -0.009 0.000 0.303 142 G C -0.132 174.838 174.900 0.118 0.000 1.312 142 G CA -0.774 44.421 45.100 0.159 0.000 1.036 142 G HN -0.142 nan 8.290 nan 0.000 0.513 143 N N -0.465 118.292 118.700 0.096 0.000 2.052 143 N HA -0.079 4.655 4.740 -0.009 0.000 0.283 143 N C 1.338 176.888 175.510 0.068 0.000 1.272 143 N CA 0.198 53.293 53.050 0.075 0.000 0.810 143 N CB 0.675 39.202 38.487 0.066 0.000 1.042 143 N HN 0.362 nan 8.380 nan 0.000 0.483 144 L N 1.203 122.462 121.223 0.059 0.000 2.168 144 L HA 0.081 4.415 4.340 -0.009 0.000 0.203 144 L C 0.652 177.549 176.870 0.045 0.000 1.078 144 L CA 0.935 55.805 54.840 0.051 0.000 0.780 144 L CB -0.013 42.075 42.059 0.048 0.000 0.939 144 L HN 0.406 nan 8.230 nan 0.000 0.451 145 K N -0.107 120.318 120.400 0.042 0.000 2.164 145 K HA 0.084 4.399 4.320 -0.009 0.000 0.258 145 K C 0.686 177.308 176.600 0.038 0.000 0.951 145 K CA -0.254 56.055 56.287 0.037 0.000 0.844 145 K CB 2.222 34.742 32.500 0.032 0.000 1.099 145 K HN -0.069 nan 8.250 nan 0.000 0.435 146 E N 1.248 121.468 120.200 0.034 0.000 2.097 146 E HA -0.198 4.147 4.350 -0.009 0.000 0.196 146 E C -0.119 176.500 176.600 0.033 0.000 1.000 146 E CA 1.264 57.684 56.400 0.034 0.000 0.804 146 E CB 0.261 29.978 29.700 0.028 0.000 0.740 146 E HN 0.353 nan 8.360 nan 0.000 0.454 147 T N -1.832 112.739 114.554 0.029 0.000 3.068 147 T HA 0.434 4.778 4.350 -0.009 0.000 0.364 147 T C -0.834 173.882 174.700 0.026 0.000 1.161 147 T CA 0.131 62.247 62.100 0.027 0.000 1.155 147 T CB 0.405 69.287 68.868 0.024 0.000 1.060 147 T HN 0.404 nan 8.240 nan 0.000 0.513 148 W N 1.057 122.374 121.300 0.029 0.000 1.607 148 W HA 0.419 5.073 4.660 -0.009 0.000 0.182 148 W C 1.498 178.035 176.519 0.030 0.000 0.797 148 W CA 0.380 57.743 57.345 0.029 0.000 0.869 148 W CB -0.889 28.590 29.460 0.032 0.000 0.804 148 W HN 1.245 nan 8.180 nan 0.000 0.549 149 T N -0.551 114.023 114.554 0.033 0.000 8.547 149 T HA 0.091 4.435 4.350 -0.009 0.000 0.354 149 T C 2.043 176.766 174.700 0.038 0.000 1.814 149 T CA 3.561 65.682 62.100 0.034 0.000 2.663 149 T CB -1.573 nan 68.868 nan 0.000 2.776 149 T HN 2.200 nan 8.240 nan 0.000 1.256 150 G N -1.410 107.413 108.800 0.038 0.000 3.038 150 G HA2 0.535 4.489 3.960 -0.009 0.000 0.168 150 G HA3 0.535 4.489 3.960 -0.009 0.000 0.168 150 G C -0.354 174.579 174.900 0.056 0.000 1.559 150 G CA 0.692 45.818 45.100 0.044 0.000 0.990 150 G HN 0.654 nan 8.290 nan 0.000 0.765 151 Q N 0.897 120.733 119.800 0.060 0.000 2.306 151 Q HA 0.523 4.857 4.340 -0.009 0.000 0.265 151 Q C -2.553 173.498 176.000 0.086 0.000 1.022 151 Q CA -1.800 54.053 55.803 0.083 0.000 0.853 151 Q CB 3.016 31.808 28.738 0.090 0.000 1.327 151 Q HN 0.217 nan 8.270 nan 0.000 0.449 152 P HA 0.053 nan 4.420 nan 0.000 0.277 152 P C -0.311 177.072 177.300 0.138 0.000 1.240 152 P CA -0.202 62.966 63.100 0.114 0.000 0.798 152 P CB 1.160 32.930 31.700 0.117 0.000 0.979 153 S N -0.379 115.381 115.700 0.100 0.000 2.517 153 S HA 0.213 4.677 4.470 -0.009 0.000 0.214 153 S C 0.614 175.270 174.600 0.092 0.000 0.991 153 S CA 0.054 58.299 58.200 0.074 0.000 0.906 153 S CB -0.055 63.170 63.200 0.042 0.000 0.789 153 S HN 0.265 nan 8.310 nan 0.000 0.513 154 V N 1.569 121.551 119.914 0.113 0.000 3.007 154 V HA 0.445 4.560 4.120 -0.009 0.000 0.311 154 V C -0.397 175.714 176.094 0.027 0.000 1.120 154 V CA -1.231 61.077 62.300 0.013 0.000 0.980 154 V CB 2.048 33.736 31.823 -0.224 0.000 1.033 154 V HN 0.387 nan 8.190 nan 0.000 0.429 155 L N 3.320 124.468 121.223 -0.126 0.000 2.586 155 L HA 0.013 4.348 4.340 -0.009 0.000 0.307 155 L C 0.051 176.728 176.870 -0.321 0.000 1.274 155 L CA 1.196 55.699 54.840 -0.562 0.000 0.857 155 L CB 0.052 41.844 42.059 -0.445 0.000 1.099 155 L HN 0.661 nan 8.230 nan 0.000 0.525 156 Q N 3.206 122.819 119.800 -0.312 0.000 2.353 156 Q HA 0.606 4.941 4.340 -0.009 0.000 0.268 156 Q C -0.966 174.953 176.000 -0.135 0.000 1.045 156 Q CA -0.694 55.019 55.803 -0.151 0.000 0.811 156 Q CB 2.103 30.790 28.738 -0.085 0.000 1.305 156 Q HN 0.539 nan 8.270 nan 0.000 0.447 157 V N -1.077 118.786 119.914 -0.084 0.000 2.881 157 V HA 0.910 5.024 4.120 -0.009 0.000 0.316 157 V C -0.252 175.822 176.094 -0.032 0.000 1.070 157 V CA -0.888 61.368 62.300 -0.073 0.000 0.976 157 V CB 2.118 33.902 31.823 -0.065 0.000 1.038 157 V HN 0.470 nan 8.190 nan 0.000 0.446 158 V N 2.090 121.988 119.914 -0.026 0.000 2.789 158 V HA 0.470 4.584 4.120 -0.009 0.000 0.300 158 V C -1.310 174.773 176.094 -0.019 0.000 1.184 158 V CA -0.415 61.889 62.300 0.006 0.000 0.930 158 V CB 2.169 34.010 31.823 0.030 0.000 1.041 158 V HN 1.086 nan 8.190 nan 0.000 0.430 159 N N 7.190 125.888 118.700 -0.004 0.000 2.476 159 N HA 0.635 5.369 4.740 -0.009 0.000 0.257 159 N C -1.232 174.243 175.510 -0.059 0.000 0.970 159 N CA -0.415 52.607 53.050 -0.046 0.000 0.938 159 N CB 1.962 40.446 38.487 -0.004 0.000 1.144 159 N HN 0.445 nan 8.380 nan 0.000 0.500 160 L N 1.953 123.101 121.223 -0.125 0.000 2.333 160 L HA 0.698 5.032 4.340 -0.009 0.000 0.269 160 L C -2.445 174.345 176.870 -0.134 0.000 1.010 160 L CA -2.164 52.544 54.840 -0.220 0.000 0.818 160 L CB 1.670 43.681 42.059 -0.079 0.000 1.306 160 L HN 0.238 nan 8.230 nan 0.000 0.430 161 P HA 0.361 nan 4.420 nan 0.000 0.280 161 P C -0.868 176.454 177.300 0.035 0.000 1.272 161 P CA -0.403 62.667 63.100 -0.050 0.000 0.819 161 P CB 0.991 32.650 31.700 -0.067 0.000 1.122 162 I N 0.703 121.305 120.570 0.053 0.000 2.315 162 I HA 0.213 4.377 4.170 -0.009 0.000 0.291 162 I C 0.495 176.561 176.117 -0.086 0.000 1.006 162 I CA -0.758 60.542 61.300 -0.000 0.000 1.265 162 I CB 1.196 39.144 38.000 -0.086 0.000 1.387 162 I HN -0.016 nan 8.210 nan 0.000 0.475 163 V N 5.964 125.796 119.914 -0.136 0.000 3.134 163 V HA 0.176 4.290 4.120 -0.009 0.000 0.313 163 V C -0.067 175.909 176.094 -0.197 0.000 1.069 163 V CA -0.595 61.560 62.300 -0.242 0.000 1.048 163 V CB 1.806 33.337 31.823 -0.486 0.000 1.119 163 V HN 0.659 nan 8.190 nan 0.000 0.461 164 E N 1.945 122.028 120.200 -0.195 0.000 2.200 164 E HA 0.371 4.716 4.350 -0.009 0.000 0.283 164 E C 0.788 177.334 176.600 -0.089 0.000 1.015 164 E CA -0.523 55.803 56.400 -0.124 0.000 0.819 164 E CB 0.721 30.363 29.700 -0.097 0.000 1.081 164 E HN 0.312 nan 8.360 nan 0.000 0.397 165 R N 3.433 123.907 120.500 -0.043 0.000 2.259 165 R HA -0.230 4.105 4.340 -0.009 0.000 0.247 165 R C -0.914 175.405 176.300 0.031 0.000 1.114 165 R CA 2.260 58.369 56.100 0.015 0.000 0.926 165 R CB -2.084 28.232 30.300 0.027 0.000 0.937 165 R HN 0.530 nan 8.270 nan 0.000 0.434 166 P HA -0.095 nan 4.420 nan 0.000 0.211 166 P C 1.776 179.097 177.300 0.035 0.000 1.179 166 P CA 1.219 64.338 63.100 0.031 0.000 0.910 166 P CB -0.370 31.339 31.700 0.016 0.000 0.785 167 V N 0.307 120.214 119.914 -0.011 0.000 2.265 167 V HA -0.388 3.726 4.120 -0.009 0.000 0.259 167 V C 2.766 178.876 176.094 0.026 0.000 1.084 167 V CA 2.607 64.884 62.300 -0.038 0.000 1.076 167 V CB -1.940 29.772 31.823 -0.185 0.000 0.680 167 V HN 0.203 nan 8.190 nan 0.000 0.452 168 c N -0.521 118.081 118.600 0.002 0.000 2.413 168 c HA -0.166 4.398 4.570 -0.009 0.000 0.276 168 c C 2.699 176.979 174.090 0.318 0.000 1.236 168 c CA 1.282 57.700 56.329 0.149 0.000 1.735 168 c CB -1.100 41.481 42.510 0.118 0.000 2.031 168 c HN 0.578 nan 8.230 nan 0.000 0.474 169 K N 0.606 121.144 120.400 0.230 0.000 2.148 169 K HA -0.106 4.209 4.320 -0.009 0.000 0.204 169 K C 1.348 178.042 176.600 0.156 0.000 1.050 169 K CA 1.317 57.720 56.287 0.194 0.000 0.942 169 K CB -0.236 32.343 32.500 0.133 0.000 0.724 169 K HN 0.454 nan 8.250 nan 0.000 0.446 170 D N 0.151 120.635 120.400 0.141 0.000 2.277 170 D HA -0.087 4.547 4.640 -0.009 0.000 0.208 170 D C 1.984 178.378 176.300 0.157 0.000 0.962 170 D CA 0.970 55.043 54.000 0.121 0.000 0.865 170 D CB 0.048 40.907 40.800 0.098 0.000 0.939 170 D HN 0.148 nan 8.370 nan 0.000 0.510 171 S N -1.049 114.786 115.700 0.225 0.000 2.371 171 S HA -0.062 4.402 4.470 -0.009 0.000 0.224 171 S C 1.316 176.044 174.600 0.212 0.000 1.029 171 S CA 0.954 59.312 58.200 0.262 0.000 0.978 171 S CB -0.080 63.381 63.200 0.435 0.000 0.833 171 S HN 0.194 nan 8.310 nan 0.000 0.466 172 T N -0.657 114.039 114.554 0.237 0.000 2.919 172 T HA 0.505 4.850 4.350 -0.009 0.000 0.282 172 T C 0.475 175.252 174.700 0.129 0.000 1.020 172 T CA -0.922 61.299 62.100 0.202 0.000 0.994 172 T CB 1.745 70.787 68.868 0.290 0.000 1.180 172 T HN 0.257 nan 8.240 nan 0.000 0.566 173 R N 0.362 120.915 120.500 0.089 0.000 2.282 173 R HA 0.386 4.720 4.340 -0.009 0.000 0.195 173 R C 0.636 176.932 176.300 -0.006 0.000 0.909 173 R CA -0.119 56.003 56.100 0.036 0.000 1.039 173 R CB 0.081 30.390 30.300 0.014 0.000 1.015 173 R HN 0.631 nan 8.270 nan 0.000 0.513 174 I N 1.392 121.947 120.570 -0.026 0.000 3.004 174 I HA 0.022 4.186 4.170 -0.009 0.000 0.287 174 I C 0.600 176.657 176.117 -0.100 0.000 1.144 174 I CA -0.093 61.120 61.300 -0.145 0.000 1.353 174 I CB 0.521 38.283 38.000 -0.396 0.000 1.417 174 I HN 0.022 nan 8.210 nan 0.000 0.602 175 R N 3.703 124.112 120.500 -0.151 0.000 2.309 175 R HA 0.231 4.565 4.340 -0.009 0.000 0.331 175 R C -0.764 175.495 176.300 -0.068 0.000 1.116 175 R CA -0.654 55.389 56.100 -0.094 0.000 0.970 175 R CB 0.028 30.260 30.300 -0.113 0.000 1.024 175 R HN 0.307 nan 8.270 nan 0.000 0.472 176 I N 3.048 123.626 120.570 0.014 0.000 2.519 176 I HA 0.093 4.258 4.170 -0.009 0.000 0.287 176 I C 1.091 177.258 176.117 0.083 0.000 1.047 176 I CA 0.139 61.496 61.300 0.094 0.000 1.381 176 I CB 1.278 39.388 38.000 0.184 0.000 1.417 176 I HN 0.596 nan 8.210 nan 0.000 0.540 177 T N 0.643 115.265 114.554 0.114 0.000 2.887 177 T HA 0.370 4.714 4.350 -0.009 0.000 0.292 177 T C 0.557 175.339 174.700 0.136 0.000 1.087 177 T CA -0.645 61.510 62.100 0.091 0.000 1.009 177 T CB 1.508 70.402 68.868 0.044 0.000 1.203 177 T HN 0.408 nan 8.240 nan 0.000 0.518 178 D N 0.557 121.017 120.400 0.100 0.000 2.309 178 D HA -0.012 4.622 4.640 -0.009 0.000 0.212 178 D C 0.642 177.031 176.300 0.148 0.000 0.968 178 D CA 0.899 54.964 54.000 0.109 0.000 0.882 178 D CB -0.076 40.755 40.800 0.052 0.000 0.918 178 D HN 0.452 nan 8.370 nan 0.000 0.503 179 N N -0.214 118.575 118.700 0.147 0.000 2.376 179 N HA 0.189 4.923 4.740 -0.009 0.000 0.249 179 N C -0.196 175.475 175.510 0.269 0.000 1.140 179 N CA 0.095 53.257 53.050 0.186 0.000 0.870 179 N CB 0.352 38.884 38.487 0.075 0.000 1.124 179 N HN 0.235 nan 8.380 nan 0.000 0.505 180 M N -0.136 119.657 119.600 0.322 0.000 2.716 180 M HA 0.565 5.039 4.480 -0.009 0.000 0.278 180 M C -1.405 175.107 176.300 0.353 0.000 1.281 180 M CA -1.093 54.387 55.300 0.300 0.000 0.814 180 M CB 2.612 35.448 32.600 0.393 0.000 1.719 180 M HN -0.019 nan 8.290 nan 0.000 0.457 181 F N -0.132 119.896 119.950 0.130 0.000 2.703 181 F HA 0.754 5.275 4.527 -0.010 0.000 0.308 181 F C -1.568 174.088 175.800 -0.240 0.000 1.126 181 F CA -1.710 56.257 58.000 -0.056 0.000 0.959 181 F CB 0.502 39.399 39.000 -0.172 0.000 1.297 181 F HN 0.907 nan 8.300 nan 0.000 0.441 182 c N 2.364 120.882 118.600 -0.136 0.000 2.614 182 c HA 1.036 5.600 4.570 -0.009 0.000 0.320 182 c C -0.594 173.424 174.090 -0.120 0.000 1.200 182 c CA 0.123 56.095 56.329 -0.595 0.000 1.700 182 c CB 0.763 42.633 42.510 -1.067 0.000 2.275 182 c HN 1.788 nan 8.230 nan 0.000 0.492 183 A N 2.084 124.886 122.820 -0.029 0.000 2.427 183 A HA 0.731 5.046 4.320 -0.009 0.000 0.298 183 A C -1.376 176.294 177.584 0.142 0.000 1.036 183 A CA -0.440 51.682 52.037 0.142 0.000 0.701 183 A CB 0.571 19.816 19.000 0.408 0.000 1.250 183 A HN 0.897 nan 8.150 nan 0.000 0.412 184 Y N 1.177 121.613 120.300 0.225 0.000 2.326 184 Y HA 0.288 4.832 4.550 -0.010 0.000 0.333 184 Y C 1.371 177.445 175.900 0.290 0.000 1.240 184 Y CA -0.117 58.096 58.100 0.188 0.000 1.365 184 Y CB 0.763 39.291 38.460 0.114 0.000 1.289 184 Y HN 0.718 nan 8.280 nan 0.000 0.548 185 K N 0.984 121.637 120.400 0.422 0.000 2.362 185 K HA -0.043 4.272 4.320 -0.009 0.000 0.200 185 K C -0.046 176.684 176.600 0.217 0.000 1.046 185 K CA 0.508 57.010 56.287 0.358 0.000 0.952 185 K CB -0.220 32.420 32.500 0.233 0.000 0.753 185 K HN 0.456 nan 8.250 nan 0.000 0.466 186 K N 0.862 121.042 120.400 -0.368 0.000 5.218 186 K HA -0.270 4.044 4.320 -0.009 0.000 0.568 186 K C 0.047 176.556 176.600 -0.152 0.000 2.569 186 K CA 1.230 57.234 56.287 -0.471 0.000 2.017 186 K CB -0.212 31.585 32.500 -1.173 0.000 2.153 186 K HN 0.255 nan 8.250 nan 0.000 0.446 187 R N -0.213 120.346 120.500 0.098 0.000 3.112 187 R HA 0.785 5.119 4.340 -0.009 0.000 0.227 187 R C 0.371 176.857 176.300 0.311 0.000 1.519 187 R CA -0.561 55.671 56.100 0.220 0.000 1.051 187 R CB 1.238 31.602 30.300 0.105 0.000 1.652 187 R HN 0.894 nan 8.270 nan 0.000 0.517 188 G N 0.216 109.124 108.800 0.180 0.000 2.375 188 G HA2 0.252 4.206 3.960 -0.009 0.000 0.663 188 G HA3 0.252 4.206 3.960 -0.009 0.000 0.663 188 G C -1.885 173.074 174.900 0.099 0.000 1.391 188 G CA -0.442 44.740 45.100 0.137 0.000 0.949 188 G HN 0.623 nan 8.290 nan 0.000 0.646 189 D N -1.301 119.153 120.400 0.088 0.000 3.058 189 D HA 0.639 5.274 4.640 -0.009 0.000 0.275 189 D C 0.239 176.592 176.300 0.089 0.000 1.089 189 D CA 0.726 54.778 54.000 0.085 0.000 0.722 189 D CB 0.984 41.814 40.800 0.050 0.000 1.454 189 D HN 1.435 nan 8.370 nan 0.000 0.453 190 A N 0.193 123.075 122.820 0.104 0.000 2.240 190 A HA 0.867 5.181 4.320 -0.009 0.000 0.292 190 A C 0.214 177.837 177.584 0.066 0.000 1.121 190 A CA 0.229 52.327 52.037 0.101 0.000 0.851 190 A CB 0.916 20.005 19.000 0.148 0.000 1.167 190 A HN 0.962 nan 8.150 nan 0.000 0.503 191 c N -1.954 116.691 118.600 0.075 0.000 3.266 191 c HA 0.565 5.129 4.570 -0.009 0.000 0.369 191 c C -1.106 173.037 174.090 0.089 0.000 1.580 191 c CA -0.559 55.811 56.329 0.069 0.000 1.165 191 c CB -0.072 42.475 42.510 0.062 0.000 1.835 191 c HN 0.973 nan 8.230 nan 0.000 0.433 192 E N 0.529 120.781 120.200 0.086 0.000 2.534 192 E HA 0.389 4.734 4.350 -0.009 0.000 0.264 192 E C 1.116 177.780 176.600 0.106 0.000 0.981 192 E CA 2.014 58.474 56.400 0.099 0.000 0.948 192 E CB -0.073 29.676 29.700 0.083 0.000 0.934 192 E HN 1.707 nan 8.360 nan 0.000 0.459 193 G N 2.837 111.710 108.800 0.121 0.000 2.179 193 G HA2 -0.285 3.669 3.960 -0.009 0.000 0.260 193 G HA3 -0.285 3.669 3.960 -0.009 0.000 0.260 193 G C 0.364 175.352 174.900 0.146 0.000 0.977 193 G CA 0.316 45.493 45.100 0.130 0.000 0.641 193 G HN 0.539 nan 8.290 nan 0.000 0.533 194 D N 0.836 121.319 120.400 0.138 0.000 2.388 194 D HA 0.322 4.957 4.640 -0.009 0.000 0.221 194 D C 0.924 177.309 176.300 0.143 0.000 1.133 194 D CA 0.271 54.352 54.000 0.136 0.000 0.831 194 D CB 0.476 41.346 40.800 0.117 0.000 0.962 194 D HN 0.312 nan 8.370 nan 0.000 0.502 195 S N -0.802 114.983 115.700 0.142 0.000 2.580 195 S HA 0.462 4.927 4.470 -0.009 0.000 0.274 195 S C 1.550 176.203 174.600 0.088 0.000 1.329 195 S CA 0.304 58.575 58.200 0.118 0.000 1.036 195 S CB 1.593 64.851 63.200 0.097 0.000 0.919 195 S HN 0.423 nan 8.310 nan 0.000 0.515 196 G N 1.829 110.683 108.800 0.090 0.000 2.358 196 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.224 196 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.224 196 G C 0.538 175.524 174.900 0.144 0.000 1.073 196 G CA -0.105 45.056 45.100 0.101 0.000 0.635 196 G HN 1.202 nan 8.290 nan 0.000 0.509 197 G N 2.322 111.213 108.800 0.151 0.000 2.464 197 G HA2 0.401 4.356 3.960 -0.009 0.000 0.231 197 G HA3 0.401 4.356 3.960 -0.009 0.000 0.231 197 G C -1.693 173.313 174.900 0.177 0.000 1.267 197 G CA 0.631 45.822 45.100 0.152 0.000 0.863 197 G HN 0.524 nan 8.290 nan 0.000 0.559 198 P HA 0.284 nan 4.420 nan 0.000 0.281 198 P C -0.957 176.455 177.300 0.187 0.000 1.249 198 P CA -0.534 62.666 63.100 0.166 0.000 0.810 198 P CB 1.083 32.857 31.700 0.124 0.000 1.008 199 F N 3.723 123.672 119.950 -0.002 0.000 2.434 199 F HA 0.372 4.894 4.527 -0.008 0.000 0.367 199 F C -0.740 175.061 175.800 0.001 0.000 1.093 199 F CA -0.979 56.970 58.000 -0.086 0.000 1.085 199 F CB 0.307 39.095 39.000 -0.354 0.000 1.322 199 F HN 0.094 nan 8.300 nan 0.000 0.452 200 V N 3.438 123.363 119.914 0.019 0.000 3.211 200 V HA 0.662 4.777 4.120 -0.009 0.000 0.319 200 V C -0.382 175.791 176.094 0.131 0.000 1.096 200 V CA -0.915 61.455 62.300 0.117 0.000 1.029 200 V CB 1.934 33.789 31.823 0.053 0.000 1.137 200 V HN 0.821 nan 8.190 nan 0.000 0.453 201 M N 1.240 120.998 119.600 0.264 0.000 2.413 201 M HA 0.429 4.904 4.480 -0.009 0.000 0.287 201 M C -1.165 175.129 176.300 -0.009 0.000 1.186 201 M CA -0.538 54.836 55.300 0.123 0.000 0.927 201 M CB 2.491 35.147 32.600 0.093 0.000 1.715 201 M HN 0.821 nan 8.290 nan 0.000 0.478 202 K N 1.999 122.100 120.400 -0.498 0.000 2.267 202 K HA 0.289 4.603 4.320 -0.009 0.000 0.282 202 K C 0.151 176.511 176.600 -0.400 0.000 1.078 202 K CA -0.045 55.688 56.287 -0.925 0.000 0.903 202 K CB 1.329 32.980 32.500 -1.414 0.000 1.111 202 K HN 0.784 nan 8.250 nan 0.000 0.475 203 S N 3.917 119.509 115.700 -0.181 0.000 2.118 203 S HA -0.176 4.288 4.470 -0.009 0.000 0.160 203 S C 1.051 175.568 174.600 -0.139 0.000 1.407 203 S CA 1.601 59.751 58.200 -0.082 0.000 2.425 203 S CB -0.165 63.106 63.200 0.118 0.000 0.270 203 S HN 0.984 nan 8.310 nan 0.000 0.349 204 N N 1.335 120.035 118.700 -0.000 0.000 2.463 204 N HA -0.395 4.339 4.740 -0.009 0.000 0.234 204 N C 0.234 175.743 175.510 -0.002 0.000 1.284 204 N CA 2.243 55.305 53.050 0.019 0.000 0.879 204 N CB -2.445 36.080 38.487 0.064 0.000 1.250 204 N HN 0.985 nan 8.380 nan 0.000 0.602 205 N N -1.574 117.108 118.700 -0.030 0.000 2.727 205 N HA -0.319 4.415 4.740 -0.009 0.000 0.249 205 N C -0.964 174.473 175.510 -0.121 0.000 1.048 205 N CA 0.842 53.835 53.050 -0.095 0.000 0.714 205 N CB -0.610 37.829 38.487 -0.080 0.000 0.959 205 N HN 0.685 nan 8.380 nan 0.000 0.544 206 R N -0.114 120.320 120.500 -0.109 0.000 2.778 206 R HA 0.375 4.709 4.340 -0.009 0.000 0.277 206 R C -0.943 175.179 176.300 -0.296 0.000 0.977 206 R CA -0.652 55.346 56.100 -0.171 0.000 0.950 206 R CB 0.688 30.887 30.300 -0.169 0.000 1.165 206 R HN 0.201 nan 8.270 nan 0.000 0.474 207 W N 2.155 123.319 121.300 -0.227 0.000 2.311 207 W HA 0.251 4.907 4.660 -0.007 0.000 0.310 207 W C -0.480 175.700 176.519 -0.565 0.000 1.274 207 W CA 0.202 57.383 57.345 -0.273 0.000 1.215 207 W CB 0.432 29.727 29.460 -0.276 0.000 1.227 207 W HN 0.401 nan 8.180 nan 0.000 0.523 208 Y N 1.042 121.329 120.300 -0.022 0.000 2.549 208 Y HA 0.295 4.841 4.550 -0.008 0.000 0.339 208 Y C 0.119 175.989 175.900 -0.051 0.000 1.053 208 Y CA -1.306 56.759 58.100 -0.059 0.000 1.105 208 Y CB 1.712 40.157 38.460 -0.025 0.000 1.258 208 Y HN 0.278 nan 8.280 nan 0.000 0.478 209 Q N 2.057 121.932 119.800 0.125 0.000 2.314 209 Q HA 0.307 4.642 4.340 -0.009 0.000 0.259 209 Q C -0.226 175.915 176.000 0.235 0.000 0.951 209 Q CA -0.467 55.411 55.803 0.125 0.000 0.909 209 Q CB 0.846 29.619 28.738 0.059 0.000 1.236 209 Q HN 0.748 nan 8.270 nan 0.000 0.444 210 M N 1.589 121.370 119.600 0.301 0.000 2.718 210 M HA 0.309 4.784 4.480 -0.009 0.000 0.259 210 M C 0.782 177.307 176.300 0.375 0.000 1.240 210 M CA 0.758 56.234 55.300 0.293 0.000 1.210 210 M CB -0.168 32.567 32.600 0.225 0.000 1.281 210 M HN 0.628 nan 8.290 nan 0.000 0.515 211 G N 0.196 109.189 108.800 0.321 0.000 2.788 211 G HA2 0.749 4.704 3.960 -0.009 0.000 0.293 211 G HA3 0.749 4.704 3.960 -0.009 0.000 0.293 211 G C -1.263 173.704 174.900 0.113 0.000 1.305 211 G CA -0.522 44.597 45.100 0.031 0.000 1.005 211 G HN 0.172 nan 8.290 nan 0.000 0.496 212 I N 0.497 121.140 120.570 0.122 0.000 2.468 212 I HA 0.182 4.346 4.170 -0.009 0.000 0.285 212 I C -0.051 176.210 176.117 0.240 0.000 1.039 212 I CA -0.853 60.557 61.300 0.182 0.000 1.074 212 I CB 2.384 40.475 38.000 0.152 0.000 1.228 212 I HN 0.108 nan 8.210 nan 0.000 0.436 213 V N 5.591 125.694 119.914 0.314 0.000 2.546 213 V HA -0.123 3.992 4.120 -0.009 0.000 0.279 213 V C 1.269 177.429 176.094 0.111 0.000 0.968 213 V CA 1.115 63.553 62.300 0.230 0.000 1.157 213 V CB 0.304 32.264 31.823 0.227 0.000 0.938 213 V HN 0.988 nan 8.190 nan 0.000 0.464 214 S N 6.675 122.398 115.700 0.038 0.000 2.438 214 S HA 0.174 4.639 4.470 -0.009 0.000 0.220 214 S C 0.430 175.255 174.600 0.375 0.000 1.045 214 S CA 0.262 58.620 58.200 0.263 0.000 0.940 214 S CB 0.341 63.730 63.200 0.315 0.000 0.863 214 S HN 0.857 nan 8.310 nan 0.000 0.539 215 W N -0.295 121.010 121.300 0.007 0.000 3.003 215 W HA 0.656 5.311 4.660 -0.009 0.000 0.362 215 W C -0.288 176.243 176.519 0.020 0.000 1.213 215 W CA -0.502 56.828 57.345 -0.025 0.000 1.157 215 W CB 0.398 29.809 29.460 -0.081 0.000 1.493 215 W HN 0.506 nan 8.180 nan 0.000 0.589 216 G N 0.038 109.021 108.800 0.304 0.000 2.340 216 G HA2 0.434 4.389 3.960 -0.009 0.000 0.299 216 G HA3 0.434 4.389 3.960 -0.009 0.000 0.299 216 G C -1.962 173.107 174.900 0.282 0.000 1.291 216 G CA -0.813 44.339 45.100 0.088 0.000 0.841 216 G HN 0.561 nan 8.290 nan 0.000 0.500 220 c N 0.491 119.105 118.600 0.023 0.000 3.370 220 c HA 0.884 5.448 4.570 -0.009 0.000 0.190 220 c C 0.217 174.315 174.090 0.013 0.000 1.647 220 c CA -0.392 55.950 56.329 0.021 0.000 1.277 220 c CB -1.027 41.504 42.510 0.034 0.000 2.037 220 c HN 0.805 nan 8.230 nan 0.000 0.537 221 R N 0.289 120.770 120.500 -0.033 0.000 3.681 221 R HA 0.220 4.554 4.340 -0.009 0.000 0.252 221 R C -1.987 174.261 176.300 -0.087 0.000 1.000 221 R CA -0.579 55.495 56.100 -0.043 0.000 1.056 221 R CB 0.628 30.908 30.300 -0.034 0.000 1.243 221 R HN 0.566 nan 8.270 nan 0.000 0.549 222 D N 0.617 120.979 120.400 -0.064 0.000 2.390 222 D HA 0.281 4.916 4.640 -0.009 0.000 0.236 222 D C 1.390 177.596 176.300 -0.156 0.000 1.189 222 D CA 1.909 55.860 54.000 -0.081 0.000 0.887 222 D CB 0.467 41.249 40.800 -0.030 0.000 1.198 222 D HN 1.039 nan 8.370 nan 0.000 0.444 223 G N 0.964 109.648 108.800 -0.193 0.000 2.467 223 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.302 223 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.302 223 G C 0.211 174.821 174.900 -0.483 0.000 0.930 223 G CA 1.124 46.074 45.100 -0.250 0.000 1.008 223 G HN 0.442 nan 8.290 nan 0.000 0.512 224 K N -0.542 119.394 120.400 -0.773 0.000 2.565 224 K HA 0.610 4.925 4.320 -0.009 0.000 0.249 224 K C -0.558 175.600 176.600 -0.737 0.000 0.958 224 K CA -0.848 55.111 56.287 -0.546 0.000 0.806 224 K CB 1.141 33.521 32.500 -0.200 0.000 1.194 224 K HN 0.158 nan 8.250 nan 0.000 0.434 225 Y N 0.230 120.491 120.300 -0.065 0.000 2.534 225 Y HA 0.690 5.234 4.550 -0.009 0.000 0.329 225 Y C 1.026 176.702 175.900 -0.373 0.000 1.154 225 Y CA -1.029 56.944 58.100 -0.212 0.000 1.192 225 Y CB 1.580 39.888 38.460 -0.253 0.000 1.275 225 Y HN 0.596 nan 8.280 nan 0.000 0.491 226 G N 0.219 108.797 108.800 -0.371 0.000 2.434 226 G HA2 0.590 4.544 3.960 -0.009 0.000 0.330 226 G HA3 0.590 4.544 3.960 -0.009 0.000 0.330 226 G C -1.726 172.499 174.900 -1.124 0.000 1.155 226 G CA -0.497 44.258 45.100 -0.574 0.000 0.917 226 G HN 0.324 nan 8.290 nan 0.000 0.493 227 F N -0.579 118.700 119.950 -1.118 0.000 2.492 227 F HA 0.609 5.131 4.527 -0.009 0.000 0.327 227 F C -0.609 174.515 175.800 -1.127 0.000 1.079 227 F CA -0.593 56.754 58.000 -1.087 0.000 0.967 227 F CB 2.155 40.304 39.000 -1.417 0.000 1.169 227 F HN 0.274 nan 8.300 nan 0.000 0.472 228 Y N -0.169 119.801 120.300 -0.551 0.000 2.442 228 Y HA 0.388 4.933 4.550 -0.009 0.000 0.344 228 Y C 0.244 175.876 175.900 -0.447 0.000 0.976 228 Y CA -1.314 56.416 58.100 -0.616 0.000 1.040 228 Y CB 1.724 39.395 38.460 -1.315 0.000 1.228 228 Y HN 0.470 nan 8.280 nan 0.000 0.451 229 T N 2.616 117.159 114.554 -0.019 0.000 2.937 229 T HA -0.083 4.261 4.350 -0.009 0.000 0.316 229 T C -0.236 174.522 174.700 0.097 0.000 1.079 229 T CA 0.199 62.350 62.100 0.085 0.000 1.131 229 T CB -0.075 68.874 68.868 0.134 0.000 1.000 229 T HN 0.446 nan 8.240 nan 0.000 0.549 230 H N 3.481 122.631 119.070 0.133 0.000 2.911 230 H HA 0.231 4.781 4.556 -0.009 0.000 0.273 230 H C 0.888 176.353 175.328 0.227 0.000 1.157 230 H CA -0.573 55.640 56.048 0.275 0.000 1.402 230 H CB 0.264 30.201 29.762 0.293 0.000 1.463 230 H HN 0.420 nan 8.280 nan 0.000 0.475 231 V N 6.343 126.538 119.914 0.469 0.000 2.270 231 V HA -0.218 3.896 4.120 -0.009 0.000 0.245 231 V C 2.091 178.386 176.094 0.334 0.000 1.043 231 V CA 1.972 64.479 62.300 0.345 0.000 1.014 231 V CB -0.791 31.197 31.823 0.275 0.000 0.645 231 V HN 0.718 nan 8.190 nan 0.000 0.447 232 F N 1.502 121.645 119.950 0.321 0.000 2.154 232 F HA -0.214 4.307 4.527 -0.010 0.000 0.301 232 F C 2.446 178.284 175.800 0.064 0.000 1.087 232 F CA 2.074 60.178 58.000 0.173 0.000 1.274 232 F CB -0.316 38.782 39.000 0.163 0.000 1.009 232 F HN 0.075 nan 8.300 nan 0.000 0.485 233 R N -0.014 120.403 120.500 -0.138 0.000 2.189 233 R HA -0.041 4.293 4.340 -0.009 0.000 0.223 233 R C 1.680 177.885 176.300 -0.158 0.000 1.092 233 R CA 1.201 57.150 56.100 -0.252 0.000 0.989 233 R CB -0.285 29.868 30.300 -0.244 0.000 0.876 233 R HN 0.380 nan 8.270 nan 0.000 0.457 234 L N 0.121 121.319 121.223 -0.042 0.000 2.667 234 L HA 0.110 4.444 4.340 -0.009 0.000 0.232 234 L C 2.004 178.911 176.870 0.061 0.000 1.138 234 L CA -0.017 54.872 54.840 0.082 0.000 0.921 234 L CB -0.008 42.145 42.059 0.157 0.000 1.180 234 L HN 0.017 nan 8.230 nan 0.000 0.487 235 K N 0.986 121.303 120.400 -0.138 0.000 2.211 235 K HA -0.172 4.143 4.320 -0.009 0.000 0.204 235 K C 1.527 178.057 176.600 -0.116 0.000 1.047 235 K CA 1.065 57.264 56.287 -0.146 0.000 0.935 235 K CB 0.316 32.642 32.500 -0.290 0.000 0.728 235 K HN 0.208 nan 8.250 nan 0.000 0.452 236 K N -0.890 119.449 120.400 -0.102 0.000 2.243 236 K HA -0.117 4.198 4.320 -0.009 0.000 0.201 236 K C 1.593 178.190 176.600 -0.006 0.000 1.051 236 K CA 0.687 56.935 56.287 -0.064 0.000 0.970 236 K CB -0.522 31.950 32.500 -0.046 0.000 0.755 236 K HN 0.312 nan 8.250 nan 0.000 0.465 237 W N 2.512 123.773 121.300 -0.065 0.000 2.409 237 W HA 0.035 4.689 4.660 -0.009 0.000 0.299 237 W C 1.629 178.081 176.519 -0.112 0.000 1.203 237 W CA 0.796 58.108 57.345 -0.054 0.000 1.298 237 W CB -0.160 29.318 29.460 0.029 0.000 1.127 237 W HN -0.133 nan 8.180 nan 0.000 0.528 238 I N 0.956 121.389 120.570 -0.228 0.000 2.127 238 I HA -0.407 3.758 4.170 -0.009 0.000 0.241 238 I C 2.527 178.346 176.117 -0.497 0.000 1.075 238 I CA 1.900 62.938 61.300 -0.436 0.000 1.334 238 I CB -1.058 36.849 38.000 -0.155 0.000 1.040 238 I HN 0.127 nan 8.210 nan 0.000 0.405 239 Q N 0.619 120.233 119.800 -0.309 0.000 1.998 239 Q HA -0.292 4.043 4.340 -0.009 0.000 0.209 239 Q C 2.437 178.236 176.000 -0.334 0.000 1.002 239 Q CA 2.505 58.151 55.803 -0.262 0.000 0.858 239 Q CB -0.430 28.213 28.738 -0.158 0.000 0.932 239 Q HN 0.278 nan 8.270 nan 0.000 0.416 240 K N 0.450 120.657 120.400 -0.322 0.000 2.000 240 K HA -0.188 4.126 4.320 -0.009 0.000 0.218 240 K C 2.248 178.573 176.600 -0.458 0.000 1.053 240 K CA 1.599 57.694 56.287 -0.320 0.000 0.946 240 K CB -1.270 31.089 32.500 -0.235 0.000 0.723 240 K HN 0.425 nan 8.250 nan 0.000 0.446 241 V N 0.206 119.665 119.914 -0.759 0.000 2.407 241 V HA -0.095 4.020 4.120 -0.009 0.000 0.248 241 V C 2.188 177.820 176.094 -0.769 0.000 1.055 241 V CA 2.356 64.190 62.300 -0.776 0.000 1.049 241 V CB -0.549 30.614 31.823 -1.101 0.000 0.662 241 V HN 0.541 nan 8.190 nan 0.000 0.455 242 I N 1.898 121.904 120.570 -0.941 0.000 2.614 242 I HA -0.060 4.104 4.170 -0.009 0.000 0.258 242 I C 0.614 176.473 176.117 -0.430 0.000 1.189 242 I CA 1.255 61.935 61.300 -1.033 0.000 1.462 242 I CB -0.695 36.588 38.000 -1.195 0.000 1.092 242 I HN 0.582 nan 8.210 nan 0.000 0.442 243 D N 1.964 122.169 120.400 -0.325 0.000 2.443 243 D HA 0.462 5.096 4.640 -0.009 0.000 0.221 243 D C 0.220 176.460 176.300 -0.100 0.000 1.097 243 D CA 0.283 54.190 54.000 -0.154 0.000 0.865 243 D CB 0.807 41.523 40.800 -0.140 0.000 1.034 243 D HN 0.323 nan 8.370 nan 0.000 0.511 244 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 244 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 244 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 244 Q CB 0.000 nan 28.738 nan 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481