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 3ifn_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMSVGWIR QPSGKGLEWL DATA SEQUENCE AHIWWDDDKY YNPSLKSRLT ISKDTSRNQV FLKITSVDTA DTATYYcARR DATA SEQUENCE TTTADYFAYW GQGTTLTVSS AKTTPPSVYP LAPXXXXXXX SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR DC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 V N 2.280 122.124 119.914 -0.117 0.000 2.470 2 V HA 0.510 4.630 4.120 0.000 0.000 0.276 2 V C 0.455 176.488 176.094 -0.102 0.000 1.040 2 V CA 0.402 62.591 62.300 -0.185 0.000 1.008 2 V CB 0.667 32.022 31.823 -0.780 0.000 0.990 2 V HN 0.882 nan 8.190 nan 0.000 0.477 3 T N 3.472 118.071 114.554 0.074 0.000 2.909 3 T HA 0.825 5.175 4.350 0.000 0.000 0.299 3 T C -1.147 173.667 174.700 0.190 0.000 1.073 3 T CA -0.826 61.343 62.100 0.116 0.000 0.999 3 T CB 1.731 70.650 68.868 0.085 0.000 1.098 3 T HN 0.211 nan 8.240 nan 0.000 0.477 4 L N 1.436 122.765 121.223 0.176 0.000 2.386 4 L HA 0.715 5.055 4.340 0.000 0.000 0.271 4 L C -0.260 176.683 176.870 0.122 0.000 0.993 4 L CA -0.701 54.238 54.840 0.164 0.000 0.819 4 L CB 2.314 44.447 42.059 0.124 0.000 1.294 4 L HN 0.770 nan 8.230 nan 0.000 0.414 5 K N 2.065 122.523 120.400 0.096 0.000 2.640 5 K HA 0.487 4.807 4.320 0.000 0.000 0.245 5 K C -1.164 175.495 176.600 0.097 0.000 0.962 5 K CA -0.572 55.769 56.287 0.090 0.000 0.896 5 K CB 1.235 33.774 32.500 0.066 0.000 1.147 5 K HN 0.540 nan 8.250 nan 0.000 0.445 6 E N 1.196 121.471 120.200 0.125 0.000 2.331 6 E HA 0.227 4.577 4.350 0.000 0.000 0.272 6 E C -0.682 176.017 176.600 0.165 0.000 1.036 6 E CA -0.222 56.294 56.400 0.194 0.000 0.864 6 E CB 1.450 31.305 29.700 0.258 0.000 1.035 6 E HN 0.553 nan 8.360 nan 0.000 0.408 7 S N 0.361 116.169 115.700 0.181 0.000 2.595 7 S HA 0.931 5.402 4.470 0.000 0.000 0.281 7 S C -0.125 174.530 174.600 0.092 0.000 1.117 7 S CA -0.551 57.719 58.200 0.116 0.000 0.873 7 S CB 2.147 65.402 63.200 0.091 0.000 1.108 7 S HN 0.637 nan 8.310 nan 0.000 0.477 8 G N 0.196 109.022 108.800 0.043 0.000 2.606 8 G HA2 0.659 4.619 3.960 0.000 0.000 0.300 8 G HA3 0.659 4.619 3.960 0.000 0.000 0.300 8 G C -2.587 172.307 174.900 -0.009 0.000 1.360 8 G CA -0.911 44.183 45.100 -0.009 0.000 0.783 8 G HN 0.577 nan 8.290 nan 0.000 0.484 9 P HA 0.162 nan 4.420 nan 0.000 0.245 9 P C 1.469 178.768 177.300 -0.001 0.000 1.206 9 P CA 1.412 64.502 63.100 -0.017 0.000 0.781 9 P CB 0.642 32.323 31.700 -0.032 0.000 0.994 10 G N 1.085 109.887 108.800 0.004 0.000 2.990 10 G HA2 -0.310 3.650 3.960 0.000 0.000 0.225 10 G HA3 -0.310 3.650 3.960 0.000 0.000 0.225 10 G C 0.045 174.967 174.900 0.037 0.000 1.304 10 G CA 0.317 45.430 45.100 0.022 0.000 0.816 10 G HN 0.557 nan 8.290 nan 0.000 0.528 11 I N 0.334 120.927 120.570 0.039 0.000 2.692 11 I HA 0.701 4.871 4.170 0.000 0.000 0.293 11 I C -1.056 175.090 176.117 0.049 0.000 1.200 11 I CA -1.099 60.242 61.300 0.067 0.000 1.036 11 I CB 1.624 39.685 38.000 0.101 0.000 1.258 11 I HN 0.260 nan 8.210 nan 0.000 0.421 12 L N 5.919 127.172 121.223 0.051 0.000 2.376 12 L HA 0.549 4.889 4.340 0.000 0.000 0.258 12 L C -0.845 176.045 176.870 0.033 0.000 1.013 12 L CA -0.973 53.883 54.840 0.027 0.000 0.822 12 L CB 2.447 44.506 42.059 -0.001 0.000 1.388 12 L HN 0.490 nan 8.230 nan 0.000 0.413 13 K N 1.283 121.691 120.400 0.014 0.000 2.098 13 K HA 0.416 4.736 4.320 0.000 0.000 0.261 13 K C -2.465 174.132 176.600 -0.006 0.000 0.987 13 K CA -1.693 54.595 56.287 0.002 0.000 0.916 13 K CB 0.811 33.307 32.500 -0.007 0.000 1.039 13 K HN 0.186 nan 8.250 nan 0.000 0.455 14 P HA -0.150 nan 4.420 nan 0.000 0.264 14 P C 0.160 177.450 177.300 -0.017 0.000 1.183 14 P CA 0.881 63.972 63.100 -0.014 0.000 0.763 14 P CB 0.591 32.279 31.700 -0.020 0.000 0.807 15 S N -0.037 115.652 115.700 -0.017 0.000 2.044 15 S HA -0.198 4.273 4.470 0.000 0.000 0.248 15 S C 0.327 174.912 174.600 -0.025 0.000 1.146 15 S CA 0.434 58.622 58.200 -0.021 0.000 1.370 15 S CB -2.060 61.128 63.200 -0.020 0.000 1.698 15 S HN 0.542 nan 8.310 nan 0.000 0.578 16 Q N 1.453 121.238 119.800 -0.025 0.000 2.471 16 Q HA 0.500 4.840 4.340 0.000 0.000 0.223 16 Q C -0.227 175.748 176.000 -0.042 0.000 1.045 16 Q CA 0.516 56.300 55.803 -0.031 0.000 0.956 16 Q CB 0.469 29.191 28.738 -0.026 0.000 1.249 16 Q HN 0.465 nan 8.270 nan 0.000 0.549 17 T N 1.677 116.201 114.554 -0.050 0.000 2.799 17 T HA 0.339 4.689 4.350 0.000 0.000 0.286 17 T C -0.703 173.946 174.700 -0.085 0.000 0.973 17 T CA -0.575 61.485 62.100 -0.067 0.000 1.035 17 T CB 0.474 69.302 68.868 -0.066 0.000 0.932 17 T HN 0.249 nan 8.240 nan 0.000 0.469 18 L N 3.564 124.718 121.223 -0.114 0.000 2.276 18 L HA 0.612 4.952 4.340 0.000 0.000 0.286 18 L C 0.061 176.822 176.870 -0.182 0.000 1.061 18 L CA 0.172 54.914 54.840 -0.162 0.000 0.807 18 L CB 1.316 43.237 42.059 -0.230 0.000 1.177 18 L HN 0.559 nan 8.230 nan 0.000 0.429 19 S N 6.126 121.729 115.700 -0.162 0.000 2.669 19 S HA 0.652 5.122 4.470 0.000 0.000 0.315 19 S C -0.741 173.776 174.600 -0.138 0.000 1.106 19 S CA -0.655 57.460 58.200 -0.141 0.000 1.107 19 S CB 0.060 63.201 63.200 -0.099 0.000 0.990 19 S HN 0.616 nan 8.310 nan 0.000 0.471 20 L N 3.853 124.950 121.223 -0.209 0.000 2.334 20 L HA 0.631 4.972 4.340 0.000 0.000 0.275 20 L C 0.092 177.009 176.870 0.079 0.000 1.036 20 L CA -0.587 54.135 54.840 -0.196 0.000 0.807 20 L CB 2.191 43.864 42.059 -0.643 0.000 1.231 20 L HN 0.486 nan 8.230 nan 0.000 0.438 21 T N 0.401 115.108 114.554 0.256 0.000 2.861 21 T HA 0.271 4.621 4.350 0.000 0.000 0.287 21 T C -1.113 173.831 174.700 0.407 0.000 1.003 21 T CA -0.395 61.917 62.100 0.354 0.000 0.977 21 T CB 1.585 70.623 68.868 0.284 0.000 0.996 21 T HN 0.624 nan 8.240 nan 0.000 0.448 22 c N 3.755 122.539 118.600 0.308 0.000 2.291 22 c HA 0.651 5.221 4.570 0.000 0.000 0.322 22 c C 0.102 174.223 174.090 0.051 0.000 1.205 22 c CA -0.448 55.954 56.329 0.122 0.000 1.495 22 c CB -1.302 41.124 42.510 -0.139 0.000 2.127 22 c HN 0.876 nan 8.230 nan 0.000 0.452 23 S N 6.004 121.715 115.700 0.018 0.000 2.438 23 S HA 0.696 5.166 4.470 0.000 0.000 0.293 23 S C -0.519 174.046 174.600 -0.059 0.000 1.141 23 S CA -0.361 57.773 58.200 -0.109 0.000 1.080 23 S CB 0.306 63.453 63.200 -0.089 0.000 0.978 23 S HN 0.723 nan 8.310 nan 0.000 0.479 24 F N 0.466 120.305 119.950 -0.186 0.000 2.598 24 F HA 0.931 5.458 4.527 0.000 0.000 0.327 24 F C 0.051 175.665 175.800 -0.311 0.000 1.057 24 F CA -1.036 56.822 58.000 -0.237 0.000 0.957 24 F CB 1.213 40.002 39.000 -0.352 0.000 1.278 24 F HN 0.496 nan 8.300 nan 0.000 0.484 25 S N -0.860 114.811 115.700 -0.048 0.000 2.638 25 S HA 0.723 5.194 4.470 0.000 0.000 0.274 25 S C 0.114 174.714 174.600 -0.000 0.000 1.157 25 S CA -0.447 57.690 58.200 -0.106 0.000 0.826 25 S CB 1.078 64.231 63.200 -0.077 0.000 1.139 25 S HN 2.359 nan 8.310 nan 0.000 0.474 26 G N -0.056 108.747 108.800 0.005 0.000 2.176 26 G HA2 -0.076 3.884 3.960 0.000 0.000 0.253 26 G HA3 -0.076 3.884 3.960 0.000 0.000 0.253 26 G C -0.154 174.873 174.900 0.211 0.000 0.979 26 G CA 0.663 45.815 45.100 0.087 0.000 0.641 26 G HN 2.012 nan 8.290 nan 0.000 0.530 27 F N -1.399 118.574 119.950 0.039 0.000 2.779 27 F HA 0.851 5.378 4.527 0.000 0.000 0.316 27 F C -0.618 175.271 175.800 0.148 0.000 1.164 27 F CA -1.069 56.944 58.000 0.022 0.000 0.924 27 F CB 1.158 40.106 39.000 -0.086 0.000 1.348 27 F HN 0.498 nan 8.300 nan 0.000 0.467 28 S N 0.720 116.531 115.700 0.186 0.000 2.538 28 S HA 0.544 5.014 4.470 0.000 0.000 0.288 28 S C -0.200 174.534 174.600 0.224 0.000 1.108 28 S CA -0.737 57.559 58.200 0.161 0.000 0.971 28 S CB 1.524 64.787 63.200 0.106 0.000 1.041 28 S HN 0.889 nan 8.310 nan 0.000 0.483 29 L N 3.551 124.921 121.223 0.246 0.000 2.650 29 L HA 0.106 4.447 4.340 0.000 0.000 0.235 29 L C 1.562 178.605 176.870 0.289 0.000 1.149 29 L CA 0.311 55.298 54.840 0.245 0.000 0.887 29 L CB -0.101 42.103 42.059 0.240 0.000 1.021 29 L HN 0.616 nan 8.230 nan 0.000 0.441 30 S N -1.502 114.333 115.700 0.224 0.000 2.501 30 S HA 0.016 4.487 4.470 0.000 0.000 0.220 30 S C 0.901 175.599 174.600 0.164 0.000 0.997 30 S CA 0.125 58.459 58.200 0.224 0.000 0.919 30 S CB 0.128 63.417 63.200 0.148 0.000 0.778 30 S HN 0.311 nan 8.310 nan 0.000 0.523 31 T N 2.805 117.402 114.554 0.071 0.000 2.779 31 T HA 0.165 4.515 4.350 0.000 0.000 0.296 31 T C 0.148 174.591 174.700 -0.428 0.000 0.938 31 T CA -0.011 62.033 62.100 -0.093 0.000 1.119 31 T CB 0.982 69.824 68.868 -0.043 0.000 0.891 31 T HN 0.162 nan 8.240 nan 0.000 0.526 32 S N 2.642 117.940 115.700 -0.669 0.000 2.563 32 S HA 0.329 4.799 4.470 0.000 0.000 0.294 32 S C 1.598 175.491 174.600 -1.178 0.000 1.279 32 S CA 0.869 58.214 58.200 -1.424 0.000 1.069 32 S CB -0.458 62.325 63.200 -0.695 0.000 0.828 32 S HN 1.220 nan 8.310 nan 0.000 0.497 33 G N 3.346 111.100 108.800 -1.743 0.000 2.195 33 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 33 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 33 G C -0.006 174.885 174.900 -0.016 0.000 0.984 33 G CA 0.337 45.120 45.100 -0.528 0.000 0.633 33 G HN 0.828 nan 8.290 nan 0.000 0.525 34 M N 2.190 121.769 119.600 -0.035 0.000 2.235 34 M HA 0.659 5.139 4.480 0.000 0.000 0.351 34 M C 0.501 176.845 176.300 0.073 0.000 1.178 34 M CA -0.184 55.127 55.300 0.018 0.000 1.143 34 M CB 1.299 33.924 32.600 0.042 0.000 1.530 34 M HN 1.030 nan 8.290 nan 0.000 0.461 35 S N 3.134 118.659 115.700 -0.291 0.000 2.570 35 S HA 0.905 5.375 4.470 0.000 0.000 0.270 35 S C -1.602 172.692 174.600 -0.511 0.000 1.149 35 S CA -0.956 56.918 58.200 -0.543 0.000 0.837 35 S CB 1.433 63.776 63.200 -1.427 0.000 1.124 35 S HN 0.602 nan 8.310 nan 0.000 0.465 36 V N 0.893 120.450 119.914 -0.594 0.000 2.760 36 V HA 0.873 4.993 4.120 0.000 0.000 0.309 36 V C 0.549 176.114 176.094 -0.882 0.000 1.077 36 V CA 0.048 61.987 62.300 -0.602 0.000 0.910 36 V CB 1.854 33.411 31.823 -0.443 0.000 1.008 36 V HN 1.338 nan 8.190 nan 0.000 0.424 37 G N 1.828 110.185 108.800 -0.740 0.000 2.569 37 G HA2 0.679 4.639 3.960 0.000 0.000 0.300 37 G HA3 0.679 4.639 3.960 0.000 0.000 0.300 37 G C -2.158 172.489 174.900 -0.422 0.000 1.269 37 G CA -0.630 44.188 45.100 -0.471 0.000 0.959 37 G HN 0.549 nan 8.290 nan 0.000 0.478 38 W N 0.029 121.223 121.300 -0.176 0.000 2.573 38 W HA 0.722 5.382 4.660 0.000 0.000 0.326 38 W C -0.220 176.225 176.519 -0.123 0.000 1.049 38 W CA -0.509 56.765 57.345 -0.118 0.000 1.220 38 W CB 1.993 31.420 29.460 -0.054 0.000 1.373 38 W HN 0.160 nan 8.180 nan 0.000 0.507 39 I N 3.770 124.474 120.570 0.223 0.000 2.619 39 I HA 0.497 4.668 4.170 0.000 0.000 0.292 39 I C -0.201 176.085 176.117 0.282 0.000 1.100 39 I CA -1.332 60.097 61.300 0.217 0.000 1.043 39 I CB 2.042 40.146 38.000 0.175 0.000 1.239 39 I HN 0.444 nan 8.210 nan 0.000 0.420 40 R N 4.325 124.897 120.500 0.121 0.000 2.892 40 R HA 0.744 5.085 4.340 0.000 0.000 0.265 40 R C -1.209 175.091 176.300 -0.000 0.000 1.025 40 R CA -0.921 55.110 56.100 -0.116 0.000 0.982 40 R CB 2.082 31.997 30.300 -0.642 0.000 1.185 40 R HN 0.610 nan 8.270 nan 0.000 0.484 41 Q N 1.531 121.292 119.800 -0.064 0.000 2.350 41 Q HA 0.386 4.726 4.340 0.000 0.000 0.255 41 Q C -2.629 173.355 176.000 -0.026 0.000 0.951 41 Q CA -2.135 53.685 55.803 0.028 0.000 0.751 41 Q CB 2.513 31.347 28.738 0.159 0.000 1.296 41 Q HN 0.451 nan 8.270 nan 0.000 0.453 42 P HA -0.022 nan 4.420 nan 0.000 0.268 42 P C -0.678 176.642 177.300 0.034 0.000 1.205 42 P CA 0.098 63.203 63.100 0.009 0.000 0.771 42 P CB 0.810 32.523 31.700 0.022 0.000 0.858 43 S N 1.911 117.638 115.700 0.045 0.000 2.558 43 S HA 0.257 4.728 4.470 0.000 0.000 0.293 43 S C 1.401 176.033 174.600 0.054 0.000 1.292 43 S CA 0.244 58.476 58.200 0.054 0.000 1.063 43 S CB -0.708 62.531 63.200 0.064 0.000 0.831 43 S HN 0.998 nan 8.310 nan 0.000 0.499 44 G N 1.599 110.429 108.800 0.050 0.000 2.175 44 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 44 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 44 G C 0.107 175.032 174.900 0.041 0.000 0.979 44 G CA 0.772 45.900 45.100 0.046 0.000 0.663 44 G HN 0.753 nan 8.290 nan 0.000 0.533 45 K N -0.421 120.005 120.400 0.043 0.000 2.261 45 K HA 0.748 5.068 4.320 0.000 0.000 0.242 45 K C 0.862 177.488 176.600 0.044 0.000 1.083 45 K CA -0.073 56.238 56.287 0.041 0.000 0.880 45 K CB 0.537 33.061 32.500 0.041 0.000 1.353 45 K HN 0.345 nan 8.250 nan 0.000 0.486 46 G N 0.077 108.905 108.800 0.047 0.000 2.557 46 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 46 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 46 G C -0.492 174.452 174.900 0.074 0.000 1.237 46 G CA -0.685 44.448 45.100 0.054 0.000 0.978 46 G HN 0.255 nan 8.290 nan 0.000 0.498 47 L N -0.200 121.077 121.223 0.091 0.000 2.350 47 L HA 0.470 4.810 4.340 0.000 0.000 0.275 47 L C 0.304 177.267 176.870 0.155 0.000 1.099 47 L CA -0.290 54.631 54.840 0.135 0.000 0.808 47 L CB 1.445 43.597 42.059 0.156 0.000 1.149 47 L HN 0.558 nan 8.230 nan 0.000 0.442 48 E N 2.090 122.393 120.200 0.173 0.000 2.241 48 E HA 0.143 4.493 4.350 0.000 0.000 0.263 48 E C -1.637 175.119 176.600 0.260 0.000 0.882 48 E CA -0.779 55.740 56.400 0.197 0.000 0.769 48 E CB 1.312 31.090 29.700 0.130 0.000 1.185 48 E HN 0.500 nan 8.360 nan 0.000 0.415 49 W N 6.624 128.009 121.300 0.142 0.000 2.238 49 W HA 0.238 4.898 4.660 0.000 0.000 0.321 49 W C -0.499 176.134 176.519 0.190 0.000 1.293 49 W CA -0.103 57.341 57.345 0.164 0.000 1.204 49 W CB 0.611 30.181 29.460 0.183 0.000 1.167 49 W HN 0.664 nan 8.180 nan 0.000 0.553 50 L N 4.377 125.238 121.223 -0.603 0.000 2.519 50 L HA 0.561 4.901 4.340 0.000 0.000 0.194 50 L C 0.816 177.135 176.870 -0.918 0.000 1.072 50 L CA 0.251 54.782 54.840 -0.516 0.000 0.845 50 L CB -0.588 41.396 42.059 -0.126 0.000 1.138 50 L HN 0.528 nan 8.230 nan 0.000 0.487 51 A N -1.476 120.756 122.820 -0.980 0.000 2.601 51 A HA 0.686 5.006 4.320 0.000 0.000 0.291 51 A C -1.913 175.614 177.584 -0.095 0.000 1.075 51 A CA -0.307 51.403 52.037 -0.546 0.000 0.671 51 A CB 1.297 20.201 19.000 -0.161 0.000 1.277 51 A HN 0.239 nan 8.150 nan 0.000 0.417 52 H N -0.829 118.280 119.070 0.064 0.000 3.038 52 H HA 0.740 5.296 4.556 0.000 0.000 0.362 52 H C -1.642 173.783 175.328 0.162 0.000 1.167 52 H CA -0.250 55.946 56.048 0.247 0.000 1.197 52 H CB 1.543 31.644 29.762 0.565 0.000 1.840 52 H HN 0.793 nan 8.280 nan 0.000 0.540 53 I N 3.647 124.237 120.570 0.033 0.000 2.647 53 I HA 0.343 4.513 4.170 0.000 0.000 0.295 53 I C -1.424 174.693 176.117 0.000 0.000 1.078 53 I CA -0.611 60.759 61.300 0.117 0.000 1.048 53 I CB 1.178 39.228 38.000 0.084 0.000 1.239 53 I HN 0.587 nan 8.210 nan 0.000 0.421 54 W N 5.445 126.855 121.300 0.184 0.000 2.576 54 W HA 0.330 4.990 4.660 0.000 0.000 0.360 54 W C 0.531 177.125 176.519 0.123 0.000 1.109 54 W CA -0.255 57.209 57.345 0.197 0.000 1.237 54 W CB 0.696 30.235 29.460 0.131 0.000 1.369 54 W HN 0.671 nan 8.180 nan 0.000 0.609 55 W N 1.232 122.722 121.300 0.318 0.000 2.364 55 W HA -0.220 4.440 4.660 0.000 0.000 0.281 55 W C 1.186 177.816 176.519 0.184 0.000 1.219 55 W CA 1.825 59.290 57.345 0.200 0.000 1.220 55 W CB -0.382 29.181 29.460 0.172 0.000 1.127 55 W HN 0.291 nan 8.180 nan 0.000 0.556 56 D N -0.636 119.176 120.400 -0.981 0.000 2.358 56 D HA -0.028 4.612 4.640 0.000 0.000 0.224 56 D C 0.475 176.588 176.300 -0.312 0.000 1.123 56 D CA 0.654 54.171 54.000 -0.805 0.000 0.833 56 D CB -0.885 39.209 40.800 -1.176 0.000 0.946 56 D HN 0.323 nan 8.370 nan 0.000 0.505 57 D N -0.857 119.474 120.400 -0.115 0.000 2.839 57 D HA -0.141 4.499 4.640 0.000 0.000 0.194 57 D C -0.834 175.476 176.300 0.017 0.000 0.988 57 D CA 0.683 54.680 54.000 -0.006 0.000 1.009 57 D CB -1.337 39.451 40.800 -0.019 0.000 1.067 57 D HN 0.320 nan 8.370 nan 0.000 0.444 58 D N 1.555 121.959 120.400 0.007 0.000 2.425 58 D HA 0.233 4.873 4.640 0.000 0.000 0.247 58 D C 0.506 176.908 176.300 0.169 0.000 1.147 58 D CA 0.742 54.747 54.000 0.008 0.000 0.879 58 D CB 0.670 41.424 40.800 -0.076 0.000 1.179 58 D HN 0.150 nan 8.370 nan 0.000 0.456 59 K N 1.991 122.381 120.400 -0.018 0.000 2.316 59 K HA 0.455 4.775 4.320 0.000 0.000 0.251 59 K C -1.017 175.451 176.600 -0.221 0.000 0.934 59 K CA -0.759 55.523 56.287 -0.008 0.000 0.802 59 K CB 1.791 34.254 32.500 -0.062 0.000 1.171 59 K HN 0.328 nan 8.250 nan 0.000 0.426 60 Y N 0.879 121.192 120.300 0.021 0.000 2.446 60 Y HA 0.428 4.978 4.550 0.000 0.000 0.345 60 Y C -0.817 175.043 175.900 -0.067 0.000 0.984 60 Y CA -0.817 57.377 58.100 0.158 0.000 1.058 60 Y CB 1.534 40.261 38.460 0.445 0.000 1.220 60 Y HN 0.428 nan 8.280 nan 0.000 0.455 61 Y N 0.638 121.202 120.300 0.441 0.000 2.536 61 Y HA 0.291 4.841 4.550 0.000 0.000 0.347 61 Y C -0.219 175.833 175.900 0.253 0.000 1.000 61 Y CA -1.485 56.722 58.100 0.178 0.000 1.051 61 Y CB 1.534 40.056 38.460 0.104 0.000 1.259 61 Y HN 0.520 nan 8.280 nan 0.000 0.468 62 N N 3.328 122.151 118.700 0.204 0.000 2.411 62 N HA 0.188 4.928 4.740 0.000 0.000 0.259 62 N C -2.156 173.493 175.510 0.233 0.000 1.103 62 N CA -1.987 51.250 53.050 0.311 0.000 0.954 62 N CB 1.414 40.015 38.487 0.190 0.000 1.085 62 N HN 0.308 nan 8.380 nan 0.000 0.485 63 P HA -0.024 nan 4.420 nan 0.000 0.223 63 P C 0.838 178.205 177.300 0.111 0.000 1.144 63 P CA 0.857 64.049 63.100 0.153 0.000 0.783 63 P CB 0.341 32.130 31.700 0.147 0.000 0.771 64 S N -0.905 114.870 115.700 0.124 0.000 2.469 64 S HA -0.048 4.422 4.470 0.000 0.000 0.238 64 S C 1.272 175.913 174.600 0.068 0.000 0.998 64 S CA 0.928 59.185 58.200 0.095 0.000 0.957 64 S CB -0.542 62.723 63.200 0.109 0.000 0.764 64 S HN 0.125 nan 8.310 nan 0.000 0.514 65 L N 0.062 121.323 121.223 0.063 0.000 2.728 65 L HA 0.314 4.654 4.340 0.000 0.000 0.238 65 L C 0.501 177.374 176.870 0.005 0.000 1.143 65 L CA 0.093 54.954 54.840 0.034 0.000 0.937 65 L CB -0.239 41.839 42.059 0.032 0.000 1.225 65 L HN -0.075 nan 8.230 nan 0.000 0.507 66 K N -0.983 119.424 120.400 0.011 0.000 1.987 66 K HA -0.325 3.995 4.320 0.000 0.000 0.206 66 K C 1.144 177.704 176.600 -0.067 0.000 1.587 66 K CA 1.547 57.826 56.287 -0.013 0.000 0.589 66 K CB -1.716 30.778 32.500 -0.010 0.000 0.682 66 K HN -0.025 nan 8.250 nan 0.000 0.876 67 S N 0.710 116.365 115.700 -0.075 0.000 2.803 67 S HA 0.136 4.606 4.470 0.000 0.000 0.228 67 S C 0.897 175.425 174.600 -0.120 0.000 0.953 67 S CA 0.301 58.430 58.200 -0.119 0.000 0.983 67 S CB -0.249 62.899 63.200 -0.087 0.000 0.784 67 S HN 0.321 nan 8.310 nan 0.000 0.498 68 R N -0.023 120.417 120.500 -0.099 0.000 2.246 68 R HA 0.247 4.587 4.340 0.000 0.000 0.199 68 R C 0.022 176.263 176.300 -0.097 0.000 0.984 68 R CA 0.413 56.465 56.100 -0.080 0.000 1.015 68 R CB 0.119 30.391 30.300 -0.046 0.000 0.930 68 R HN 0.373 nan 8.270 nan 0.000 0.475 69 L N 0.980 122.120 121.223 -0.139 0.000 2.309 69 L HA 0.349 4.689 4.340 0.000 0.000 0.282 69 L C -0.382 176.396 176.870 -0.152 0.000 1.036 69 L CA -0.312 54.468 54.840 -0.099 0.000 0.806 69 L CB 2.067 44.136 42.059 0.017 0.000 1.220 69 L HN -0.119 nan 8.230 nan 0.000 0.429 70 T N 3.652 118.219 114.554 0.021 0.000 3.011 70 T HA 0.468 4.818 4.350 0.000 0.000 0.303 70 T C -0.614 174.221 174.700 0.225 0.000 0.997 70 T CA -0.306 61.873 62.100 0.132 0.000 1.007 70 T CB 1.842 70.731 68.868 0.035 0.000 1.017 70 T HN 0.369 nan 8.240 nan 0.000 0.443 71 I N 3.296 124.089 120.570 0.371 0.000 2.525 71 I HA 0.755 4.925 4.170 0.000 0.000 0.301 71 I C -0.144 176.116 176.117 0.237 0.000 0.992 71 I CA -0.050 61.394 61.300 0.241 0.000 1.162 71 I CB 1.141 39.238 38.000 0.161 0.000 1.332 71 I HN 0.852 nan 8.210 nan 0.000 0.458 72 S N 5.868 121.730 115.700 0.271 0.000 2.656 72 S HA 0.676 5.146 4.470 0.000 0.000 0.273 72 S C -1.365 173.418 174.600 0.304 0.000 1.168 72 S CA -0.973 57.396 58.200 0.281 0.000 0.817 72 S CB 2.026 65.403 63.200 0.295 0.000 1.146 72 S HN 0.738 nan 8.310 nan 0.000 0.475 73 K N -0.289 120.273 120.400 0.271 0.000 2.508 73 K HA 0.672 4.992 4.320 0.000 0.000 0.260 73 K C -2.186 174.551 176.600 0.229 0.000 0.949 73 K CA -0.726 55.669 56.287 0.179 0.000 0.834 73 K CB 2.024 34.611 32.500 0.145 0.000 1.365 73 K HN 0.476 nan 8.250 nan 0.000 0.437 74 D N 1.750 122.240 120.400 0.149 0.000 2.408 74 D HA 0.194 4.834 4.640 0.000 0.000 0.261 74 D C -0.022 176.317 176.300 0.065 0.000 1.190 74 D CA -0.411 53.684 54.000 0.158 0.000 0.910 74 D CB 1.629 42.577 40.800 0.247 0.000 1.097 74 D HN 0.603 nan 8.370 nan 0.000 0.522 75 T N 0.582 115.194 114.554 0.096 0.000 2.833 75 T HA -0.163 4.188 4.350 0.000 0.000 0.269 75 T C 1.865 176.577 174.700 0.020 0.000 1.054 75 T CA 1.482 63.638 62.100 0.093 0.000 1.135 75 T CB 0.071 69.019 68.868 0.133 0.000 0.869 75 T HN 0.390 nan 8.240 nan 0.000 0.466 76 S N 1.093 116.808 115.700 0.024 0.000 2.383 76 S HA -0.113 4.357 4.470 0.000 0.000 0.229 76 S C 1.841 176.413 174.600 -0.048 0.000 1.030 76 S CA 1.007 59.207 58.200 0.000 0.000 1.002 76 S CB -0.115 63.098 63.200 0.020 0.000 0.829 76 S HN 0.487 nan 8.310 nan 0.000 0.467 77 R N 0.282 120.742 120.500 -0.068 0.000 2.432 77 R HA 0.306 4.646 4.340 0.000 0.000 0.260 77 R C -0.221 175.903 176.300 -0.293 0.000 0.935 77 R CA 0.112 56.139 56.100 -0.121 0.000 1.080 77 R CB 0.153 30.430 30.300 -0.038 0.000 1.155 77 R HN 0.274 nan 8.270 nan 0.000 0.531 78 N N 2.294 120.748 118.700 -0.410 0.000 2.725 78 N HA -0.188 4.552 4.740 0.000 0.000 0.251 78 N C -1.194 173.579 175.510 -1.228 0.000 1.031 78 N CA 1.138 53.566 53.050 -1.037 0.000 0.720 78 N CB -0.883 36.944 38.487 -1.101 0.000 0.930 78 N HN 0.458 nan 8.380 nan 0.000 0.543 79 Q N -0.959 118.504 119.800 -0.562 0.000 2.397 79 Q HA 0.728 5.068 4.340 0.000 0.000 0.275 79 Q C -0.764 175.021 176.000 -0.358 0.000 1.090 79 Q CA -0.850 54.680 55.803 -0.455 0.000 0.809 79 Q CB 2.764 31.188 28.738 -0.523 0.000 1.362 79 Q HN 0.028 nan 8.270 nan 0.000 0.431 80 V N 2.280 122.013 119.914 -0.301 0.000 2.604 80 V HA 0.578 4.698 4.120 0.000 0.000 0.305 80 V C -1.197 174.766 176.094 -0.218 0.000 1.043 80 V CA -0.622 61.565 62.300 -0.189 0.000 0.888 80 V CB 1.238 33.101 31.823 0.066 0.000 0.995 80 V HN 0.560 nan 8.190 nan 0.000 0.429 81 F N 4.308 124.443 119.950 0.307 0.000 2.522 81 F HA 0.779 5.306 4.527 0.000 0.000 0.324 81 F C -0.368 175.475 175.800 0.072 0.000 1.077 81 F CA -0.986 57.130 58.000 0.194 0.000 0.944 81 F CB 1.784 40.832 39.000 0.080 0.000 1.175 81 F HN 0.265 nan 8.300 nan 0.000 0.468 82 L N 2.982 124.154 121.223 -0.085 0.000 2.381 82 L HA 0.512 4.852 4.340 0.000 0.000 0.274 82 L C -0.911 175.793 176.870 -0.278 0.000 0.988 82 L CA -0.623 53.990 54.840 -0.379 0.000 0.824 82 L CB 1.584 42.934 42.059 -1.181 0.000 1.263 82 L HN 0.635 nan 8.230 nan 0.000 0.410 83 K N 5.815 126.125 120.400 -0.150 0.000 2.244 83 K HA 0.662 4.982 4.320 0.000 0.000 0.260 83 K C -1.488 175.030 176.600 -0.136 0.000 0.951 83 K CA -0.513 55.691 56.287 -0.138 0.000 0.826 83 K CB 1.046 33.496 32.500 -0.083 0.000 1.108 83 K HN 0.686 nan 8.250 nan 0.000 0.433 84 I N 4.394 124.873 120.570 -0.151 0.000 2.439 84 I HA 0.147 4.317 4.170 0.000 0.000 0.285 84 I C 0.260 176.323 176.117 -0.090 0.000 1.021 84 I CA -0.880 60.353 61.300 -0.113 0.000 1.091 84 I CB 1.888 39.819 38.000 -0.115 0.000 1.242 84 I HN 0.706 nan 8.210 nan 0.000 0.439 85 T N 0.809 115.320 114.554 -0.072 0.000 2.849 85 T HA 0.280 4.631 4.350 0.000 0.000 0.284 85 T C 0.616 175.289 174.700 -0.045 0.000 1.004 85 T CA -0.560 61.505 62.100 -0.059 0.000 1.021 85 T CB 1.302 70.136 68.868 -0.056 0.000 1.013 85 T HN 0.613 nan 8.240 nan 0.000 0.527 86 S N -0.310 115.367 115.700 -0.039 0.000 3.608 86 S HA -0.115 4.355 4.470 0.000 0.000 0.382 86 S C 0.516 175.103 174.600 -0.021 0.000 0.945 86 S CA 0.285 58.468 58.200 -0.029 0.000 1.256 86 S CB -2.705 60.480 63.200 -0.025 0.000 0.913 86 S HN 1.617 nan 8.310 nan 0.000 0.518 87 V N -0.559 119.342 119.914 -0.023 0.000 2.963 87 V HA 0.638 4.758 4.120 0.000 0.000 0.306 87 V C 0.425 176.518 176.094 -0.001 0.000 1.077 87 V CA 0.014 62.308 62.300 -0.010 0.000 1.124 87 V CB 1.031 32.846 31.823 -0.013 0.000 0.987 87 V HN 0.588 nan 8.190 nan 0.000 0.487 88 D N 1.114 121.521 120.400 0.012 0.000 2.714 88 D HA 0.358 4.998 4.640 0.000 0.000 0.278 88 D C 1.044 177.359 176.300 0.025 0.000 1.102 88 D CA 0.103 54.110 54.000 0.011 0.000 1.108 88 D CB 0.833 41.637 40.800 0.007 0.000 1.444 88 D HN 0.620 nan 8.370 nan 0.000 0.568 89 T N -2.954 111.610 114.554 0.018 0.000 2.803 89 T HA -0.109 4.241 4.350 0.000 0.000 0.269 89 T C 1.890 176.615 174.700 0.043 0.000 1.052 89 T CA 1.454 63.570 62.100 0.027 0.000 1.136 89 T CB -0.802 68.070 68.868 0.006 0.000 0.864 89 T HN 0.566 nan 8.240 nan 0.000 0.467 90 A N 1.816 124.658 122.820 0.037 0.000 2.172 90 A HA -0.035 4.285 4.320 0.000 0.000 0.216 90 A C 1.945 179.568 177.584 0.064 0.000 1.154 90 A CA 1.238 53.301 52.037 0.044 0.000 0.701 90 A CB -0.482 18.539 19.000 0.035 0.000 0.789 90 A HN 0.522 nan 8.150 nan 0.000 0.465 91 D N -0.130 120.320 120.400 0.084 0.000 2.349 91 D HA 0.005 4.645 4.640 0.000 0.000 0.224 91 D C 0.005 176.420 176.300 0.192 0.000 1.029 91 D CA 0.444 54.531 54.000 0.145 0.000 0.879 91 D CB -0.166 40.712 40.800 0.131 0.000 0.906 91 D HN 0.203 nan 8.370 nan 0.000 0.528 92 T N 1.645 116.278 114.554 0.131 0.000 2.793 92 T HA 0.385 4.735 4.350 0.000 0.000 0.289 92 T C 0.238 175.001 174.700 0.105 0.000 0.956 92 T CA 0.094 62.277 62.100 0.138 0.000 1.177 92 T CB 0.666 69.604 68.868 0.116 0.000 0.897 92 T HN 0.159 nan 8.240 nan 0.000 0.533 93 A N 3.372 126.264 122.820 0.120 0.000 2.522 93 A HA 0.614 4.934 4.320 0.000 0.000 0.291 93 A C -0.354 177.216 177.584 -0.024 0.000 1.039 93 A CA -1.010 51.005 52.037 -0.038 0.000 0.643 93 A CB 0.853 19.675 19.000 -0.297 0.000 1.310 93 A HN 0.529 nan 8.150 nan 0.000 0.436 94 T N 1.397 115.870 114.554 -0.135 0.000 2.806 94 T HA 0.578 4.928 4.350 0.000 0.000 0.290 94 T C -1.251 173.228 174.700 -0.368 0.000 0.966 94 T CA 0.544 62.539 62.100 -0.175 0.000 1.060 94 T CB -0.017 68.708 68.868 -0.238 0.000 0.927 94 T HN 0.330 nan 8.240 nan 0.000 0.485 95 Y N 2.289 122.478 120.300 -0.184 0.000 2.331 95 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 95 Y C -0.420 175.464 175.900 -0.027 0.000 0.992 95 Y CA -0.952 57.150 58.100 0.003 0.000 1.121 95 Y CB 0.913 39.444 38.460 0.118 0.000 1.184 95 Y HN 0.573 nan 8.280 nan 0.000 0.469 96 Y N 1.467 122.001 120.300 0.390 0.000 2.429 96 Y HA 0.506 5.056 4.550 0.000 0.000 0.342 96 Y C -0.055 175.818 175.900 -0.045 0.000 1.004 96 Y CA -1.141 57.099 58.100 0.234 0.000 1.075 96 Y CB 1.525 40.174 38.460 0.316 0.000 1.214 96 Y HN 0.629 nan 8.280 nan 0.000 0.455 97 c N 2.827 121.290 118.600 -0.229 0.000 2.358 97 c HA 0.964 5.534 4.570 0.000 0.000 0.342 97 c C -0.268 173.526 174.090 -0.493 0.000 1.234 97 c CA -0.192 55.690 56.329 -0.745 0.000 1.969 97 c CB -0.801 41.105 42.510 -1.007 0.000 2.346 97 c HN 0.922 nan 8.230 nan 0.000 0.525 98 A N 5.529 127.963 122.820 -0.644 0.000 2.549 98 A HA 0.795 5.116 4.320 0.000 0.000 0.297 98 A C -1.011 176.384 177.584 -0.315 0.000 1.061 98 A CA -0.625 51.018 52.037 -0.657 0.000 0.690 98 A CB 1.142 19.179 19.000 -1.606 0.000 1.287 98 A HN 0.974 nan 8.150 nan 0.000 0.402 99 R N 0.921 121.315 120.500 -0.177 0.000 2.474 99 R HA 0.711 5.051 4.340 0.000 0.000 0.295 99 R C -0.704 175.506 176.300 -0.150 0.000 0.980 99 R CA -0.461 55.491 56.100 -0.247 0.000 0.934 99 R CB 1.000 31.004 30.300 -0.494 0.000 1.101 99 R HN 0.844 nan 8.270 nan 0.000 0.469 100 R N 0.742 121.060 120.500 -0.303 0.000 2.795 100 R HA 0.381 4.722 4.340 0.000 0.000 0.275 100 R C -0.969 175.109 176.300 -0.369 0.000 0.981 100 R CA -0.844 55.022 56.100 -0.389 0.000 0.917 100 R CB 2.404 32.392 30.300 -0.520 0.000 1.202 100 R HN 0.771 nan 8.270 nan 0.000 0.469 101 T N -3.010 111.347 114.554 -0.329 0.000 2.906 101 T HA 0.177 4.527 4.350 0.000 0.000 0.295 101 T C 1.220 175.835 174.700 -0.142 0.000 1.075 101 T CA -0.478 61.493 62.100 -0.215 0.000 1.005 101 T CB 1.735 70.464 68.868 -0.230 0.000 1.136 101 T HN 0.687 nan 8.240 nan 0.000 0.498 102 T N -1.071 113.477 114.554 -0.010 0.000 2.803 102 T HA -0.146 4.204 4.350 0.000 0.000 0.269 102 T C 1.825 176.465 174.700 -0.101 0.000 1.052 102 T CA 1.965 64.064 62.100 -0.002 0.000 1.136 102 T CB -1.317 67.561 68.868 0.017 0.000 0.864 102 T HN 0.908 nan 8.240 nan 0.000 0.467 103 T N -1.079 113.394 114.554 -0.135 0.000 3.065 103 T HA 0.601 4.951 4.350 0.000 0.000 0.252 103 T C 0.826 175.408 174.700 -0.196 0.000 1.099 103 T CA 0.076 62.096 62.100 -0.133 0.000 1.063 103 T CB 0.057 68.865 68.868 -0.100 0.000 0.948 103 T HN 0.592 nan 8.240 nan 0.000 0.506 104 A N 1.481 124.094 122.820 -0.345 0.000 3.082 104 A HA 0.473 4.793 4.320 0.000 0.000 0.328 104 A C -0.549 176.343 177.584 -1.153 0.000 1.089 104 A CA -0.629 50.983 52.037 -0.708 0.000 0.802 104 A CB 0.291 19.041 19.000 -0.416 0.000 1.138 104 A HN 0.145 nan 8.150 nan 0.000 0.474 105 D N 2.323 122.119 120.400 -1.007 0.000 2.558 105 D HA 0.462 5.103 4.640 0.000 0.000 0.221 105 D C -0.815 175.188 176.300 -0.494 0.000 1.143 105 D CA 0.560 54.214 54.000 -0.576 0.000 1.010 105 D CB -0.610 40.035 40.800 -0.257 0.000 1.068 105 D HN 0.533 nan 8.370 nan 0.000 0.511 106 Y N -1.690 118.466 120.300 -0.241 0.000 2.717 106 Y HA 0.304 4.854 4.550 0.000 0.000 0.345 106 Y C -1.203 174.542 175.900 -0.258 0.000 1.187 106 Y CA -1.565 56.381 58.100 -0.256 0.000 1.128 106 Y CB 0.165 38.561 38.460 -0.108 0.000 1.360 106 Y HN -0.217 nan 8.280 nan 0.000 0.467 107 F N 1.884 121.938 119.950 0.174 0.000 2.652 107 F HA 0.503 5.030 4.527 0.000 0.000 0.352 107 F C 1.238 177.158 175.800 0.199 0.000 1.259 107 F CA 0.037 58.057 58.000 0.034 0.000 1.249 107 F CB 0.376 39.311 39.000 -0.109 0.000 1.628 107 F HN 0.815 nan 8.300 nan 0.000 0.654 108 A N 1.613 124.608 122.820 0.293 0.000 1.968 108 A HA -0.037 4.283 4.320 0.000 0.000 0.217 108 A C 0.030 177.526 177.584 -0.146 0.000 1.169 108 A CA 0.999 53.069 52.037 0.055 0.000 0.638 108 A CB -0.351 18.632 19.000 -0.028 0.000 0.812 108 A HN 0.433 nan 8.150 nan 0.000 0.446 109 Y N -2.134 118.276 120.300 0.184 0.000 2.350 109 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 109 Y C -0.877 175.083 175.900 0.100 0.000 0.961 109 Y CA -0.962 57.233 58.100 0.159 0.000 1.100 109 Y CB 1.134 39.608 38.460 0.024 0.000 1.179 109 Y HN 0.282 nan 8.280 nan 0.000 0.454 110 W N 1.025 122.391 121.300 0.110 0.000 2.781 110 W HA 0.711 5.371 4.660 0.000 0.000 0.345 110 W C 0.355 176.923 176.519 0.082 0.000 1.085 110 W CA -1.316 56.043 57.345 0.024 0.000 1.198 110 W CB 1.418 30.821 29.460 -0.095 0.000 1.423 110 W HN 0.682 nan 8.180 nan 0.000 0.532 111 G N 0.258 109.248 108.800 0.317 0.000 2.616 111 G HA2 0.183 4.143 3.960 0.000 0.000 0.268 111 G HA3 0.183 4.143 3.960 0.000 0.000 0.268 111 G C 0.209 175.331 174.900 0.370 0.000 1.213 111 G CA -0.429 44.838 45.100 0.278 0.000 0.926 111 G HN 0.612 nan 8.290 nan 0.000 0.523 112 Q N -0.498 119.467 119.800 0.275 0.000 2.378 112 Q HA 0.251 4.591 4.340 0.000 0.000 0.205 112 Q C 1.204 177.384 176.000 0.301 0.000 0.954 112 Q CA 0.651 56.615 55.803 0.269 0.000 0.901 112 Q CB 0.147 28.983 28.738 0.163 0.000 0.981 112 Q HN 1.001 nan 8.270 nan 0.000 0.483 113 G N 0.473 109.408 108.800 0.225 0.000 2.663 113 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 113 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 113 G C -0.855 174.051 174.900 0.010 0.000 1.246 113 G CA -0.367 44.697 45.100 -0.060 0.000 0.795 113 G HN 0.026 nan 8.290 nan 0.000 0.627 114 T N 0.304 114.874 114.554 0.026 0.000 2.848 114 T HA 0.728 5.078 4.350 0.000 0.000 0.285 114 T C 0.226 174.977 174.700 0.085 0.000 0.995 114 T CA 0.382 62.528 62.100 0.075 0.000 0.970 114 T CB 1.311 70.251 68.868 0.119 0.000 0.976 114 T HN 0.930 nan 8.240 nan 0.000 0.441 115 T N 5.083 119.676 114.554 0.064 0.000 2.799 115 T HA 0.615 4.965 4.350 0.000 0.000 0.286 115 T C -0.804 173.957 174.700 0.101 0.000 0.973 115 T CA -0.476 61.672 62.100 0.080 0.000 1.035 115 T CB 0.899 69.793 68.868 0.043 0.000 0.932 115 T HN 0.516 nan 8.240 nan 0.000 0.469 116 L N 3.357 124.673 121.223 0.156 0.000 2.362 116 L HA 0.620 4.960 4.340 0.000 0.000 0.275 116 L C -0.451 176.502 176.870 0.138 0.000 0.998 116 L CA -0.082 54.836 54.840 0.129 0.000 0.820 116 L CB 2.051 44.187 42.059 0.129 0.000 1.270 116 L HN 0.557 nan 8.230 nan 0.000 0.415 117 T N 4.371 118.996 114.554 0.118 0.000 2.771 117 T HA 0.596 4.946 4.350 0.000 0.000 0.281 117 T C -0.726 174.057 174.700 0.138 0.000 0.982 117 T CA -0.359 61.831 62.100 0.149 0.000 0.978 117 T CB 1.391 70.365 68.868 0.178 0.000 0.930 117 T HN 0.354 nan 8.240 nan 0.000 0.447 118 V N 3.277 123.267 119.914 0.127 0.000 2.357 118 V HA 0.751 4.871 4.120 0.000 0.000 0.284 118 V C 0.002 176.145 176.094 0.082 0.000 1.018 118 V CA -0.423 61.931 62.300 0.089 0.000 0.841 118 V CB 1.274 33.133 31.823 0.061 0.000 0.991 118 V HN 0.920 nan 8.190 nan 0.000 0.437 119 S N 2.657 118.397 115.700 0.065 0.000 2.537 119 S HA 0.401 4.871 4.470 0.000 0.000 0.271 119 S C 0.574 175.126 174.600 -0.080 0.000 1.148 119 S CA 0.139 58.331 58.200 -0.014 0.000 0.868 119 S CB 2.183 65.390 63.200 0.012 0.000 1.115 119 S HN 0.917 nan 8.310 nan 0.000 0.461 120 S N 2.193 117.805 115.700 -0.146 0.000 2.556 120 S HA 0.482 4.952 4.470 0.000 0.000 0.216 120 S C 0.809 175.267 174.600 -0.237 0.000 0.970 120 S CA 0.184 58.299 58.200 -0.142 0.000 0.912 120 S CB -0.123 63.014 63.200 -0.105 0.000 0.790 120 S HN 1.118 nan 8.310 nan 0.000 0.504 121 A N 2.442 124.979 122.820 -0.471 0.000 2.445 121 A HA 0.479 4.799 4.320 0.000 0.000 0.242 121 A C 0.355 177.649 177.584 -0.483 0.000 1.075 121 A CA -0.230 51.397 52.037 -0.682 0.000 0.777 121 A CB 0.304 18.467 19.000 -1.395 0.000 1.013 121 A HN 0.355 nan 8.150 nan 0.000 0.493 122 K N 1.014 121.280 120.400 -0.223 0.000 2.123 122 K HA 0.388 4.708 4.320 0.000 0.000 0.248 122 K C -0.179 176.546 176.600 0.209 0.000 0.969 122 K CA -0.447 55.849 56.287 0.014 0.000 0.882 122 K CB 0.885 33.396 32.500 0.018 0.000 1.080 122 K HN 0.669 nan 8.250 nan 0.000 0.441 123 T N 2.230 116.962 114.554 0.298 0.000 2.871 123 T HA 0.090 4.440 4.350 0.000 0.000 0.296 123 T C -0.133 174.730 174.700 0.271 0.000 0.998 123 T CA 0.530 62.840 62.100 0.350 0.000 1.162 123 T CB -0.082 68.919 68.868 0.223 0.000 0.947 123 T HN 0.378 nan 8.240 nan 0.000 0.536 124 T N 6.297 121.051 114.554 0.333 0.000 2.991 124 T HA 0.456 4.806 4.350 0.000 0.000 0.303 124 T C -2.707 172.111 174.700 0.196 0.000 1.015 124 T CA -1.277 60.955 62.100 0.220 0.000 1.007 124 T CB 2.019 70.990 68.868 0.173 0.000 1.034 124 T HN 0.244 nan 8.240 nan 0.000 0.446 125 P HA 0.349 nan 4.420 nan 0.000 0.274 125 P C -2.648 174.636 177.300 -0.027 0.000 1.231 125 P CA -1.827 61.314 63.100 0.069 0.000 0.790 125 P CB -0.342 31.406 31.700 0.079 0.000 0.951 126 P HA 0.113 nan 4.420 nan 0.000 0.274 126 P C -0.551 176.681 177.300 -0.113 0.000 1.231 126 P CA -0.046 63.013 63.100 -0.069 0.000 0.790 126 P CB 0.518 32.113 31.700 -0.175 0.000 0.951 127 S N 0.554 116.162 115.700 -0.153 0.000 2.475 127 S HA 0.336 4.806 4.470 0.000 0.000 0.281 127 S C -0.021 174.215 174.600 -0.607 0.000 1.198 127 S CA -0.550 57.424 58.200 -0.376 0.000 1.063 127 S CB 0.432 63.407 63.200 -0.375 0.000 0.972 127 S HN 0.179 nan 8.310 nan 0.000 0.486 128 V N 5.035 124.595 119.914 -0.591 0.000 2.384 128 V HA 0.453 4.573 4.120 0.000 0.000 0.287 128 V C -1.287 174.548 176.094 -0.431 0.000 1.020 128 V CA -0.605 61.438 62.300 -0.429 0.000 0.850 128 V CB 0.493 32.178 31.823 -0.231 0.000 0.987 128 V HN 0.763 nan 8.190 nan 0.000 0.436 129 Y N 5.801 126.111 120.300 0.017 0.000 2.446 129 Y HA 0.576 5.127 4.550 0.000 0.000 0.345 129 Y C -2.312 173.613 175.900 0.042 0.000 0.984 129 Y CA -3.288 54.830 58.100 0.030 0.000 1.058 129 Y CB 2.088 40.569 38.460 0.037 0.000 1.220 129 Y HN 0.410 nan 8.280 nan 0.000 0.455 130 P HA 0.229 nan 4.420 nan 0.000 0.275 130 P C -0.901 176.493 177.300 0.158 0.000 1.227 130 P CA -0.108 63.093 63.100 0.169 0.000 0.781 130 P CB 1.274 33.066 31.700 0.153 0.000 0.906 131 L N 2.396 123.708 121.223 0.150 0.000 2.301 131 L HA 0.577 4.917 4.340 0.000 0.000 0.278 131 L C 0.461 177.369 176.870 0.064 0.000 1.022 131 L CA -0.704 54.201 54.840 0.107 0.000 0.854 131 L CB 1.094 43.221 42.059 0.113 0.000 1.226 131 L HN 0.354 nan 8.230 nan 0.000 0.429 132 A N 5.742 128.604 122.820 0.069 0.000 2.304 132 A HA 0.907 5.228 4.320 0.000 0.000 0.323 132 A C -2.387 175.236 177.584 0.065 0.000 1.195 132 A CA -1.320 50.760 52.037 0.071 0.000 0.826 132 A CB 0.898 19.996 19.000 0.162 0.000 1.184 132 A HN 0.382 nan 8.150 nan 0.000 0.496 142 M N 3.163 122.772 119.600 0.015 0.000 2.644 142 M HA 0.662 5.142 4.480 0.000 0.000 0.316 142 M C -0.537 175.767 176.300 0.006 0.000 1.200 142 M CA -0.725 54.578 55.300 0.005 0.000 0.944 142 M CB 1.409 34.001 32.600 -0.013 0.000 1.691 142 M HN 0.428 nan 8.290 nan 0.000 0.471 143 V N -0.981 118.926 119.914 -0.013 0.000 2.789 143 V HA 0.795 4.915 4.120 0.000 0.000 0.311 143 V C -0.498 175.516 176.094 -0.133 0.000 1.073 143 V CA -0.459 61.820 62.300 -0.036 0.000 0.921 143 V CB 1.736 33.577 31.823 0.031 0.000 1.009 143 V HN 0.845 nan 8.190 nan 0.000 0.426 144 T N 6.225 120.693 114.554 -0.143 0.000 2.770 144 T HA 0.737 5.087 4.350 0.000 0.000 0.283 144 T C -0.258 174.290 174.700 -0.253 0.000 0.988 144 T CA -0.266 61.725 62.100 -0.182 0.000 0.957 144 T CB 0.884 69.700 68.868 -0.087 0.000 0.930 144 T HN 0.667 nan 8.240 nan 0.000 0.443 145 L N 1.759 122.763 121.223 -0.365 0.000 2.271 145 L HA 1.003 5.343 4.340 0.000 0.000 0.265 145 L C 0.644 177.391 176.870 -0.206 0.000 1.013 145 L CA -1.118 53.505 54.840 -0.362 0.000 0.820 145 L CB 1.905 43.618 42.059 -0.576 0.000 1.352 145 L HN 0.784 nan 8.230 nan 0.000 0.443 146 G N -0.822 108.004 108.800 0.042 0.000 2.600 146 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 146 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 146 G C -1.780 173.393 174.900 0.456 0.000 1.408 146 G CA -0.470 44.814 45.100 0.305 0.000 0.782 146 G HN 0.916 nan 8.290 nan 0.000 0.482 147 c N -0.824 118.023 118.600 0.411 0.000 2.686 147 c HA 0.821 5.391 4.570 0.000 0.000 0.318 147 c C -0.793 173.395 174.090 0.164 0.000 1.160 147 c CA -1.136 55.312 56.329 0.198 0.000 1.396 147 c CB 0.514 43.018 42.510 -0.010 0.000 1.924 147 c HN 0.968 nan 8.230 nan 0.000 0.471 148 L N 3.790 125.106 121.223 0.155 0.000 2.282 148 L HA 0.789 5.129 4.340 0.000 0.000 0.288 148 L C -0.515 176.412 176.870 0.095 0.000 1.033 148 L CA -0.202 54.737 54.840 0.165 0.000 0.807 148 L CB 1.479 43.678 42.059 0.233 0.000 1.209 148 L HN 0.725 nan 8.230 nan 0.000 0.423 149 V N 5.776 125.748 119.914 0.096 0.000 2.304 149 V HA 0.451 4.571 4.120 0.000 0.000 0.278 149 V C -0.165 176.035 176.094 0.177 0.000 1.018 149 V CA -0.663 61.666 62.300 0.048 0.000 0.814 149 V CB 0.876 32.701 31.823 0.003 0.000 1.021 149 V HN 0.781 nan 8.190 nan 0.000 0.440 150 K N 3.136 123.604 120.400 0.114 0.000 2.292 150 K HA 0.651 4.971 4.320 0.000 0.000 0.257 150 K C 0.607 177.289 176.600 0.137 0.000 0.940 150 K CA 0.178 56.558 56.287 0.156 0.000 0.811 150 K CB 1.661 34.275 32.500 0.190 0.000 1.120 150 K HN 0.909 nan 8.250 nan 0.000 0.428 151 G N 3.478 112.336 108.800 0.097 0.000 2.248 151 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 151 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 151 G C -0.849 174.100 174.900 0.081 0.000 1.085 151 G CA 0.650 45.777 45.100 0.046 0.000 0.845 151 G HN 0.655 nan 8.290 nan 0.000 0.494 152 Y N -1.920 118.396 120.300 0.028 0.000 2.567 152 Y HA 0.895 5.445 4.550 0.000 0.000 0.333 152 Y C -0.440 175.601 175.900 0.235 0.000 1.106 152 Y CA -3.055 55.014 58.100 -0.051 0.000 1.157 152 Y CB 1.559 39.770 38.460 -0.414 0.000 1.277 152 Y HN 0.521 nan 8.280 nan 0.000 0.490 153 F N 3.156 123.249 119.950 0.238 0.000 2.672 153 F HA 0.611 5.138 4.527 0.000 0.000 0.311 153 F C -3.033 173.022 175.800 0.424 0.000 1.113 153 F CA -2.115 56.087 58.000 0.338 0.000 0.996 153 F CB 2.230 41.346 39.000 0.193 0.000 1.286 153 F HN 0.460 nan 8.300 nan 0.000 0.441 154 P HA 0.238 nan 4.420 nan 0.000 0.297 154 P C -1.025 176.185 177.300 -0.150 0.000 1.307 154 P CA -0.223 62.313 63.100 -0.940 0.000 0.773 154 P CB 1.035 32.173 31.700 -0.937 0.000 1.265 155 E N 0.172 120.154 120.200 -0.363 0.000 2.408 155 E HA 0.208 4.558 4.350 0.000 0.000 0.259 155 E C -1.702 174.829 176.600 -0.115 0.000 1.110 155 E CA -1.053 55.228 56.400 -0.198 0.000 0.929 155 E CB -0.270 29.182 29.700 -0.413 0.000 0.971 155 E HN 0.473 nan 8.360 nan 0.000 0.438 156 P HA 0.287 nan 4.420 nan 0.000 0.295 156 P C -1.125 176.154 177.300 -0.036 0.000 1.303 156 P CA -0.603 62.478 63.100 -0.031 0.000 0.907 156 P CB 1.191 32.854 31.700 -0.062 0.000 1.322 157 V N -3.167 116.654 119.914 -0.155 0.000 2.881 157 V HA 0.862 4.982 4.120 0.000 0.000 0.316 157 V C -0.144 175.864 176.094 -0.144 0.000 1.070 157 V CA -0.666 61.496 62.300 -0.230 0.000 0.976 157 V CB 1.072 32.584 31.823 -0.519 0.000 1.038 157 V HN 0.786 nan 8.190 nan 0.000 0.446 158 T N 0.149 114.624 114.554 -0.131 0.000 2.829 158 T HA 0.791 5.141 4.350 0.000 0.000 0.280 158 T C -0.659 173.963 174.700 -0.131 0.000 0.999 158 T CA -0.653 61.384 62.100 -0.105 0.000 0.983 158 T CB 1.386 70.203 68.868 -0.085 0.000 0.968 158 T HN 0.861 nan 8.240 nan 0.000 0.446 159 V N 3.728 123.570 119.914 -0.120 0.000 2.487 159 V HA 0.761 4.881 4.120 0.000 0.000 0.298 159 V C 0.516 176.508 176.094 -0.171 0.000 1.028 159 V CA -0.657 61.532 62.300 -0.185 0.000 0.860 159 V CB 1.596 33.320 31.823 -0.165 0.000 0.991 159 V HN 1.290 nan 8.190 nan 0.000 0.427 160 T N 0.137 114.538 114.554 -0.255 0.000 2.907 160 T HA 0.751 5.101 4.350 0.000 0.000 0.290 160 T C -1.423 173.074 174.700 -0.338 0.000 1.066 160 T CA -0.768 61.235 62.100 -0.162 0.000 1.012 160 T CB 1.954 70.779 68.868 -0.072 0.000 1.184 160 T HN 0.454 nan 8.240 nan 0.000 0.522 161 W N 0.649 121.931 121.300 -0.030 0.000 2.683 161 W HA 0.547 5.207 4.660 0.000 0.000 0.329 161 W C -0.144 176.366 176.519 -0.016 0.000 1.037 161 W CA -0.436 56.893 57.345 -0.026 0.000 1.232 161 W CB 1.073 30.511 29.460 -0.037 0.000 1.390 161 W HN 0.812 nan 8.180 nan 0.000 0.465 162 N N 1.864 120.687 118.700 0.204 0.000 2.725 162 N HA -0.236 4.504 4.740 0.000 0.000 0.251 162 N C 0.175 175.727 175.510 0.070 0.000 1.031 162 N CA 1.650 54.776 53.050 0.126 0.000 0.720 162 N CB -1.639 36.931 38.487 0.138 0.000 0.930 162 N HN 0.515 nan 8.380 nan 0.000 0.543 163 S N -2.653 113.065 115.700 0.030 0.000 3.533 163 S HA -0.145 4.325 4.470 0.000 0.000 0.347 163 S C 1.409 176.020 174.600 0.018 0.000 1.101 163 S CA 1.819 60.023 58.200 0.006 0.000 1.009 163 S CB -1.519 61.684 63.200 0.005 0.000 0.916 163 S HN 1.599 nan 8.310 nan 0.000 0.496 164 G N -0.431 108.392 108.800 0.038 0.000 2.213 164 G HA2 -0.340 3.620 3.960 0.000 0.000 0.236 164 G HA3 -0.340 3.620 3.960 0.000 0.000 0.236 164 G C 0.964 175.892 174.900 0.046 0.000 0.991 164 G CA 0.860 45.984 45.100 0.040 0.000 0.629 164 G HN 1.642 nan 8.290 nan 0.000 0.517 165 S N -0.944 114.787 115.700 0.051 0.000 2.453 165 S HA 0.350 4.820 4.470 0.000 0.000 0.231 165 S C 0.962 175.590 174.600 0.047 0.000 1.005 165 S CA 1.209 59.435 58.200 0.043 0.000 0.949 165 S CB 0.221 63.446 63.200 0.043 0.000 0.774 165 S HN 0.901 nan 8.310 nan 0.000 0.510 166 L N 2.917 124.186 121.223 0.077 0.000 2.297 166 L HA 0.522 4.862 4.340 0.000 0.000 0.277 166 L C 0.792 177.698 176.870 0.059 0.000 1.040 166 L CA -0.101 54.774 54.840 0.059 0.000 0.867 166 L CB 1.022 43.132 42.059 0.085 0.000 1.244 166 L HN 0.347 nan 8.230 nan 0.000 0.433 167 S N 0.199 115.906 115.700 0.012 0.000 2.575 167 S HA 0.199 4.669 4.470 0.000 0.000 0.230 167 S C 0.871 175.443 174.600 -0.048 0.000 1.062 167 S CA 0.036 58.238 58.200 0.003 0.000 0.913 167 S CB 0.072 63.275 63.200 0.004 0.000 0.837 167 S HN 0.485 nan 8.310 nan 0.000 0.487 168 S N 0.823 116.484 115.700 -0.065 0.000 2.584 168 S HA 0.506 4.976 4.470 0.000 0.000 0.273 168 S C 1.150 175.658 174.600 -0.153 0.000 1.311 168 S CA 0.537 58.680 58.200 -0.096 0.000 1.034 168 S CB 0.218 63.375 63.200 -0.071 0.000 0.939 168 S HN 1.579 nan 8.310 nan 0.000 0.513 169 G N 2.009 110.691 108.800 -0.196 0.000 2.176 169 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 169 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 169 G C -0.149 174.527 174.900 -0.372 0.000 1.024 169 G CA 0.218 45.160 45.100 -0.263 0.000 0.755 169 G HN 0.941 nan 8.290 nan 0.000 0.507 170 V N 1.800 121.484 119.914 -0.383 0.000 2.435 170 V HA 0.560 4.680 4.120 0.000 0.000 0.290 170 V C -0.097 175.722 176.094 -0.459 0.000 1.030 170 V CA -0.977 61.116 62.300 -0.345 0.000 0.881 170 V CB 1.674 33.418 31.823 -0.132 0.000 0.983 170 V HN 0.363 nan 8.190 nan 0.000 0.445 171 H N 2.327 121.300 119.070 -0.162 0.000 2.708 171 H HA 0.403 4.959 4.556 0.000 0.000 0.320 171 H C -0.445 174.661 175.328 -0.369 0.000 0.991 171 H CA -0.386 55.453 56.048 -0.349 0.000 1.243 171 H CB 1.830 31.274 29.762 -0.529 0.000 1.446 171 H HN 0.523 nan 8.280 nan 0.000 0.502 172 T N 5.237 119.686 114.554 -0.175 0.000 2.756 172 T HA 0.284 4.634 4.350 0.000 0.000 0.290 172 T C 0.348 174.964 174.700 -0.140 0.000 0.985 172 T CA -0.485 61.578 62.100 -0.062 0.000 0.955 172 T CB 0.042 68.935 68.868 0.042 0.000 0.930 172 T HN 0.181 nan 8.240 nan 0.000 0.451 173 F N 3.601 123.622 119.950 0.119 0.000 2.382 173 F HA 0.388 4.915 4.527 0.000 0.000 0.331 173 F C -1.638 174.215 175.800 0.089 0.000 1.121 173 F CA -2.397 55.658 58.000 0.092 0.000 1.183 173 F CB 0.023 39.072 39.000 0.081 0.000 1.207 173 F HN 0.331 nan 8.300 nan 0.000 0.555 174 P HA 0.124 nan 4.420 nan 0.000 0.266 174 P C -0.885 176.536 177.300 0.202 0.000 1.195 174 P CA -0.248 62.961 63.100 0.182 0.000 0.768 174 P CB 0.417 32.206 31.700 0.149 0.000 0.838 175 A N 2.720 125.654 122.820 0.190 0.000 2.445 175 A HA 0.453 4.773 4.320 0.000 0.000 0.242 175 A C 0.232 177.948 177.584 0.221 0.000 1.075 175 A CA -0.082 52.092 52.037 0.228 0.000 0.777 175 A CB -0.173 18.971 19.000 0.241 0.000 1.013 175 A HN 0.472 nan 8.150 nan 0.000 0.493 176 V N 0.377 120.403 119.914 0.187 0.000 3.001 176 V HA 0.709 4.829 4.120 0.000 0.000 0.314 176 V C -0.281 175.833 176.094 0.033 0.000 1.099 176 V CA -1.057 61.314 62.300 0.119 0.000 0.989 176 V CB 1.465 33.325 31.823 0.062 0.000 1.040 176 V HN 0.753 nan 8.190 nan 0.000 0.434 177 L N 2.569 123.752 121.223 -0.067 0.000 2.305 177 L HA 0.537 4.877 4.340 0.000 0.000 0.281 177 L C 0.049 176.832 176.870 -0.146 0.000 1.085 177 L CA 0.043 54.741 54.840 -0.236 0.000 0.813 177 L CB 1.148 43.042 42.059 -0.276 0.000 1.157 177 L HN 0.761 nan 8.230 nan 0.000 0.436 178 Q N 2.228 121.930 119.800 -0.163 0.000 2.337 178 Q HA 0.223 4.563 4.340 0.000 0.000 0.264 178 Q C -0.472 175.459 176.000 -0.115 0.000 1.007 178 Q CA -0.453 55.288 55.803 -0.103 0.000 0.727 178 Q CB 1.901 30.601 28.738 -0.064 0.000 1.256 178 Q HN 0.693 nan 8.270 nan 0.000 0.467 179 S N 3.137 118.776 115.700 -0.101 0.000 3.524 179 S HA -0.191 4.279 4.470 0.000 0.000 0.377 179 S C -0.100 174.417 174.600 -0.139 0.000 0.949 179 S CA 1.127 59.268 58.200 -0.099 0.000 1.264 179 S CB -0.959 62.198 63.200 -0.071 0.000 0.918 179 S HN 0.991 nan 8.310 nan 0.000 0.517 180 D N -2.066 118.225 120.400 -0.182 0.000 2.946 180 D HA -0.190 4.450 4.640 0.000 0.000 0.202 180 D C -0.039 176.087 176.300 -0.290 0.000 1.068 180 D CA 1.826 55.681 54.000 -0.243 0.000 1.011 180 D CB -0.989 39.670 40.800 -0.234 0.000 1.105 180 D HN 0.651 nan 8.370 nan 0.000 0.425 181 L N -0.171 120.900 121.223 -0.253 0.000 2.333 181 L HA 0.513 4.853 4.340 0.000 0.000 0.269 181 L C 0.059 176.714 176.870 -0.360 0.000 1.010 181 L CA -1.092 53.619 54.840 -0.215 0.000 0.818 181 L CB 1.154 43.155 42.059 -0.097 0.000 1.306 181 L HN -0.199 nan 8.230 nan 0.000 0.430 182 Y N 0.116 120.203 120.300 -0.354 0.000 2.320 182 Y HA 0.510 5.060 4.550 0.000 0.000 0.324 182 Y C 0.618 176.177 175.900 -0.567 0.000 1.190 182 Y CA -0.451 57.310 58.100 -0.564 0.000 1.215 182 Y CB 1.840 39.727 38.460 -0.955 0.000 1.221 182 Y HN 0.508 nan 8.280 nan 0.000 0.486 183 T N 1.726 116.251 114.554 -0.049 0.000 2.933 183 T HA 0.761 5.111 4.350 0.000 0.000 0.305 183 T C -1.253 173.575 174.700 0.213 0.000 1.092 183 T CA -0.867 61.305 62.100 0.120 0.000 1.008 183 T CB 1.342 70.259 68.868 0.083 0.000 1.102 183 T HN 0.581 nan 8.240 nan 0.000 0.469 184 L N -1.113 120.280 121.223 0.283 0.000 2.491 184 L HA 1.011 5.351 4.340 0.000 0.000 0.254 184 L C -0.795 176.208 176.870 0.222 0.000 1.048 184 L CA -0.925 54.064 54.840 0.249 0.000 0.855 184 L CB 1.571 43.797 42.059 0.279 0.000 1.466 184 L HN 0.695 nan 8.230 nan 0.000 0.409 185 S N -0.278 115.576 115.700 0.256 0.000 2.599 185 S HA 0.841 5.311 4.470 0.000 0.000 0.294 185 S C -1.062 173.782 174.600 0.406 0.000 1.094 185 S CA -0.602 57.763 58.200 0.273 0.000 0.931 185 S CB 1.791 65.117 63.200 0.210 0.000 1.093 185 S HN 0.890 nan 8.310 nan 0.000 0.488 186 S N 1.366 117.291 115.700 0.374 0.000 2.521 186 S HA 0.726 5.196 4.470 0.000 0.000 0.295 186 S C -0.696 174.199 174.600 0.493 0.000 1.098 186 S CA -0.577 57.883 58.200 0.433 0.000 0.999 186 S CB 0.923 64.374 63.200 0.419 0.000 1.034 186 S HN 0.796 nan 8.310 nan 0.000 0.483 187 S N 2.942 118.851 115.700 0.348 0.000 2.532 187 S HA 0.836 5.306 4.470 0.000 0.000 0.301 187 S C -0.833 173.635 174.600 -0.221 0.000 1.083 187 S CA -0.691 57.586 58.200 0.127 0.000 1.025 187 S CB 1.558 64.882 63.200 0.207 0.000 1.056 187 S HN 0.927 nan 8.310 nan 0.000 0.494 188 V N 1.863 121.425 119.914 -0.586 0.000 2.709 188 V HA 0.738 4.858 4.120 0.000 0.000 0.308 188 V C -1.024 174.773 176.094 -0.495 0.000 1.062 188 V CA -0.156 61.687 62.300 -0.762 0.000 0.901 188 V CB 2.302 33.231 31.823 -1.490 0.000 1.003 188 V HN 1.137 nan 8.190 nan 0.000 0.425 189 T N 6.087 120.433 114.554 -0.347 0.000 2.792 189 T HA 0.685 5.036 4.350 0.000 0.000 0.280 189 T C -0.556 174.027 174.700 -0.195 0.000 0.990 189 T CA -0.283 61.680 62.100 -0.229 0.000 0.960 189 T CB 1.274 70.061 68.868 -0.136 0.000 0.939 189 T HN 1.120 nan 8.240 nan 0.000 0.439 190 V N 1.512 121.329 119.914 -0.160 0.000 3.102 190 V HA 0.833 4.954 4.120 0.000 0.000 0.312 190 V C -3.142 172.933 176.094 -0.032 0.000 1.135 190 V CA -3.431 58.813 62.300 -0.095 0.000 1.022 190 V CB 1.865 33.636 31.823 -0.087 0.000 1.056 190 V HN 0.458 nan 8.190 nan 0.000 0.436 191 P HA 0.195 nan 4.420 nan 0.000 0.268 191 P C 0.949 178.286 177.300 0.063 0.000 1.205 191 P CA 0.409 63.522 63.100 0.022 0.000 0.771 191 P CB 0.906 32.617 31.700 0.020 0.000 0.858 192 S N 0.700 116.442 115.700 0.069 0.000 2.469 192 S HA -0.146 4.324 4.470 0.000 0.000 0.238 192 S C 1.585 176.243 174.600 0.098 0.000 0.998 192 S CA 1.315 59.581 58.200 0.111 0.000 0.957 192 S CB -1.212 62.040 63.200 0.087 0.000 0.764 192 S HN 0.512 nan 8.310 nan 0.000 0.514 193 S N 1.254 116.993 115.700 0.065 0.000 2.562 193 S HA -0.013 4.457 4.470 0.000 0.000 0.221 193 S C 1.649 176.282 174.600 0.054 0.000 0.975 193 S CA 0.707 58.934 58.200 0.045 0.000 0.918 193 S CB -0.752 62.465 63.200 0.029 0.000 0.772 193 S HN 0.786 nan 8.310 nan 0.000 0.531 194 T N -4.142 110.466 114.554 0.090 0.000 3.001 194 T HA 0.278 4.628 4.350 0.000 0.000 0.251 194 T C -0.317 174.496 174.700 0.189 0.000 1.040 194 T CA -0.579 61.584 62.100 0.105 0.000 0.985 194 T CB -0.281 68.641 68.868 0.090 0.000 1.011 194 T HN 0.547 nan 8.240 nan 0.000 0.509 195 W N 2.002 123.300 121.300 -0.004 0.000 3.097 195 W HA 0.553 5.213 4.660 0.000 0.000 0.335 195 W C -2.828 173.693 176.519 0.004 0.000 1.114 195 W CA -2.190 55.157 57.345 0.003 0.000 1.231 195 W CB 2.177 31.636 29.460 -0.003 0.000 1.388 195 W HN -0.193 nan 8.180 nan 0.000 0.485 196 P HA -0.005 nan 4.420 nan 0.000 0.257 196 P C 1.345 178.391 177.300 -0.423 0.000 1.281 196 P CA 0.887 63.278 63.100 -1.182 0.000 0.826 196 P CB 0.362 31.290 31.700 -1.287 0.000 1.237 197 S N -0.923 114.652 115.700 -0.209 0.000 2.383 197 S HA -0.146 4.324 4.470 0.000 0.000 0.229 197 S C 0.762 175.335 174.600 -0.045 0.000 1.030 197 S CA 0.928 59.067 58.200 -0.101 0.000 1.002 197 S CB -0.695 62.474 63.200 -0.051 0.000 0.829 197 S HN 0.244 nan 8.310 nan 0.000 0.467 198 E N 1.337 121.541 120.200 0.007 0.000 2.227 198 E HA 0.419 4.769 4.350 0.000 0.000 0.268 198 E C -0.521 176.162 176.600 0.139 0.000 0.907 198 E CA -0.616 55.821 56.400 0.062 0.000 0.786 198 E CB 1.789 31.535 29.700 0.077 0.000 1.191 198 E HN 0.429 nan 8.360 nan 0.000 0.411 199 T N -1.403 113.234 114.554 0.138 0.000 2.918 199 T HA 0.333 4.683 4.350 0.000 0.000 0.302 199 T C 0.017 174.883 174.700 0.276 0.000 1.045 199 T CA -0.632 61.592 62.100 0.207 0.000 1.114 199 T CB 0.609 69.561 68.868 0.140 0.000 0.965 199 T HN 0.113 nan 8.240 nan 0.000 0.540 200 V N 2.871 123.001 119.914 0.359 0.000 2.525 200 V HA 0.572 4.692 4.120 0.000 0.000 0.299 200 V C -0.102 176.176 176.094 0.306 0.000 1.034 200 V CA -0.718 61.757 62.300 0.290 0.000 0.863 200 V CB 2.067 33.975 31.823 0.143 0.000 0.999 200 V HN 1.199 nan 8.190 nan 0.000 0.423 201 T N 3.230 117.959 114.554 0.293 0.000 2.886 201 T HA 0.327 4.678 4.350 0.000 0.000 0.292 201 T C -0.663 174.053 174.700 0.027 0.000 1.012 201 T CA -0.355 61.845 62.100 0.166 0.000 0.982 201 T CB 1.596 70.515 68.868 0.085 0.000 1.018 201 T HN 0.816 nan 8.240 nan 0.000 0.451 202 c N 4.158 122.580 118.600 -0.296 0.000 2.369 202 c HA 0.622 5.192 4.570 0.000 0.000 0.358 202 c C -0.242 173.578 174.090 -0.449 0.000 1.274 202 c CA -0.668 55.152 56.329 -0.849 0.000 1.935 202 c CB -1.277 40.547 42.510 -1.144 0.000 2.431 202 c HN 0.948 nan 8.230 nan 0.000 0.545 203 N N 3.763 122.206 118.700 -0.427 0.000 2.417 203 N HA 0.589 5.329 4.740 0.000 0.000 0.274 203 N C -1.393 173.963 175.510 -0.258 0.000 0.987 203 N CA -0.547 52.351 53.050 -0.253 0.000 0.912 203 N CB 1.825 40.211 38.487 -0.167 0.000 1.177 203 N HN 0.455 nan 8.380 nan 0.000 0.490 204 V N 1.123 120.912 119.914 -0.208 0.000 2.444 204 V HA 0.781 4.901 4.120 0.000 0.000 0.294 204 V C -0.325 175.685 176.094 -0.142 0.000 1.022 204 V CA -0.820 61.364 62.300 -0.194 0.000 0.850 204 V CB 1.216 32.915 31.823 -0.208 0.000 0.992 204 V HN 0.812 nan 8.190 nan 0.000 0.426 205 A N 3.302 126.045 122.820 -0.128 0.000 2.330 205 A HA 0.702 5.022 4.320 0.000 0.000 0.327 205 A C -0.525 177.021 177.584 -0.063 0.000 1.155 205 A CA -0.477 51.507 52.037 -0.088 0.000 0.803 205 A CB 0.697 19.646 19.000 -0.085 0.000 1.208 205 A HN 0.976 nan 8.150 nan 0.000 0.477 206 H N 4.463 123.439 119.070 -0.157 0.000 2.791 206 H HA 0.279 4.835 4.556 0.000 0.000 0.272 206 H C -2.298 172.970 175.328 -0.099 0.000 1.188 206 H CA -1.813 54.137 56.048 -0.164 0.000 1.436 206 H CB 1.562 31.220 29.762 -0.174 0.000 1.467 206 H HN 0.375 nan 8.280 nan 0.000 0.500 207 P HA -0.155 nan 4.420 nan 0.000 0.216 207 P C 1.414 178.530 177.300 -0.308 0.000 1.153 207 P CA 1.850 64.805 63.100 -0.242 0.000 0.858 207 P CB 0.199 31.787 31.700 -0.188 0.000 0.789 208 A N -0.106 122.397 122.820 -0.529 0.000 1.972 208 A HA -0.160 4.160 4.320 0.000 0.000 0.219 208 A C 2.120 179.577 177.584 -0.212 0.000 1.169 208 A CA 2.177 53.994 52.037 -0.366 0.000 0.635 208 A CB -1.355 17.423 19.000 -0.370 0.000 0.810 208 A HN 0.364 nan 8.150 nan 0.000 0.446 209 S N -2.136 113.438 115.700 -0.210 0.000 2.577 209 S HA 0.283 4.753 4.470 0.000 0.000 0.219 209 S C 0.558 175.169 174.600 0.018 0.000 0.962 209 S CA 0.697 58.925 58.200 0.048 0.000 0.921 209 S CB -0.289 63.085 63.200 0.289 0.000 0.789 209 S HN 0.774 nan 8.310 nan 0.000 0.497 210 S N 1.134 116.807 115.700 -0.045 0.000 3.635 210 S HA -0.132 4.338 4.470 0.000 0.000 0.328 210 S C 0.304 174.897 174.600 -0.012 0.000 1.135 210 S CA 0.977 59.158 58.200 -0.031 0.000 0.942 210 S CB -2.576 60.614 63.200 -0.017 0.000 0.930 210 S HN 1.157 nan 8.310 nan 0.000 0.512 211 T N -1.283 113.271 114.554 0.000 0.000 2.887 211 T HA 0.759 5.109 4.350 0.000 0.000 0.288 211 T C -0.881 173.809 174.700 -0.018 0.000 1.021 211 T CA -0.897 61.206 62.100 0.005 0.000 1.000 211 T CB 2.251 71.138 68.868 0.030 0.000 1.034 211 T HN 0.223 nan 8.240 nan 0.000 0.467 212 K N 1.639 122.020 120.400 -0.031 0.000 2.513 212 K HA 0.679 4.999 4.320 0.000 0.000 0.251 212 K C -1.625 174.942 176.600 -0.054 0.000 0.939 212 K CA -0.873 55.384 56.287 -0.050 0.000 0.793 212 K CB 2.793 35.264 32.500 -0.047 0.000 1.241 212 K HN 0.496 nan 8.250 nan 0.000 0.431 213 V N 1.944 121.813 119.914 -0.076 0.000 2.925 213 V HA 0.358 4.478 4.120 0.000 0.000 0.311 213 V C -1.124 174.914 176.094 -0.093 0.000 1.104 213 V CA -0.960 61.294 62.300 -0.076 0.000 0.954 213 V CB 2.365 34.136 31.823 -0.087 0.000 1.022 213 V HN 0.722 nan 8.190 nan 0.000 0.427 214 D N 2.718 123.075 120.400 -0.072 0.000 2.256 214 D HA 0.526 5.166 4.640 0.000 0.000 0.246 214 D C -0.669 175.597 176.300 -0.056 0.000 1.042 214 D CA -0.602 53.352 54.000 -0.076 0.000 0.841 214 D CB 2.594 43.367 40.800 -0.045 0.000 1.223 214 D HN 0.362 nan 8.370 nan 0.000 0.470 215 K N 1.654 122.012 120.400 -0.069 0.000 2.535 215 K HA 0.196 4.516 4.320 0.000 0.000 0.253 215 K C -0.721 175.897 176.600 0.030 0.000 0.953 215 K CA -0.692 55.584 56.287 -0.017 0.000 0.863 215 K CB 1.092 33.576 32.500 -0.027 0.000 1.111 215 K HN 0.155 nan 8.250 nan 0.000 0.431 216 K N 5.260 125.703 120.400 0.072 0.000 2.322 216 K HA 0.209 4.529 4.320 0.000 0.000 0.283 216 K C -0.331 176.377 176.600 0.180 0.000 1.042 216 K CA -0.496 55.868 56.287 0.130 0.000 0.958 216 K CB 0.488 33.059 32.500 0.118 0.000 0.984 216 K HN 0.524 nan 8.250 nan 0.000 0.473 217 I N 6.260 126.984 120.570 0.257 0.000 2.325 217 I HA 0.117 4.288 4.170 0.000 0.000 0.291 217 I C 0.138 176.540 176.117 0.475 0.000 1.019 217 I CA -0.579 60.901 61.300 0.299 0.000 1.302 217 I CB 0.556 38.675 38.000 0.199 0.000 1.401 217 I HN 0.380 nan 8.210 nan 0.000 0.485 218 V N 5.417 125.559 119.914 0.380 0.000 2.715 218 V HA 0.689 4.809 4.120 0.000 0.000 0.310 218 V C -2.606 173.721 176.094 0.389 0.000 1.054 218 V CA -2.409 60.103 62.300 0.353 0.000 0.928 218 V CB 1.496 33.420 31.823 0.168 0.000 1.007 218 V HN 0.477 nan 8.190 nan 0.000 0.437 219 P HA 0.239 nan 4.420 nan 0.000 0.266 219 P C -0.482 176.936 177.300 0.196 0.000 1.195 219 P CA -0.037 63.262 63.100 0.331 0.000 0.768 219 P CB 0.299 32.024 31.700 0.041 0.000 0.838 220 R N 1.585 122.199 120.500 0.189 0.000 2.549 220 R HA 0.393 4.733 4.340 0.000 0.000 0.267 220 R C -0.255 176.094 176.300 0.082 0.000 1.045 220 R CA -0.543 55.625 56.100 0.114 0.000 1.115 220 R CB 0.520 30.879 30.300 0.098 0.000 1.121 220 R HN 0.217 nan 8.270 nan 0.000 0.543 221 D N 0.111 120.545 120.400 0.057 0.000 2.392 221 D HA 0.059 4.700 4.640 0.000 0.000 0.206 221 D C 0.601 176.922 176.300 0.035 0.000 1.046 221 D CA 0.246 54.270 54.000 0.040 0.000 0.865 221 D CB 0.145 40.963 40.800 0.030 0.000 0.969 221 D HN 0.615 nan 8.370 nan 0.000 0.509 222 C N 0.000 119.321 119.300 0.036 0.000 2.653 222 C HA 0.000 4.460 4.460 0.000 0.000 0.325 222 C CA 0.000 59.035 59.018 0.028 0.000 1.963 222 C CB 0.000 27.753 27.740 0.022 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568