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 1t9z_1_A DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVID LDETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRXGELF ECVLFTASLA KYADPVADXL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLIXD NSPASYVFHP DNAVPVASWF DATA SEQUENCE DNXSDTELHD LLPFFEQLSR VDDVYSVLRQ 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 77 Q CA 0.000 55.731 55.803 -0.120 0.000 1.022 77 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 78 Y N 1.262 121.567 120.300 0.008 0.000 2.457 78 Y HA 0.041 4.591 4.550 -0.000 0.000 0.341 78 Y C 1.906 177.798 175.900 -0.013 0.000 1.240 78 Y CA 0.202 58.303 58.100 0.003 0.000 1.437 78 Y CB 0.558 39.017 38.460 -0.002 0.000 1.328 78 Y HN 0.558 nan 8.280 nan 0.000 0.588 79 L N 1.895 123.199 121.223 0.135 0.000 2.465 79 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 79 L C -0.157 176.701 176.870 -0.020 0.000 1.145 79 L CA 0.741 55.587 54.840 0.010 0.000 0.834 79 L CB -0.279 41.737 42.059 -0.073 0.000 0.944 79 L HN 0.439 nan 8.230 nan 0.000 0.451 80 L N -0.310 120.930 121.223 0.029 0.000 2.370 80 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 80 L C -2.094 174.783 176.870 0.012 0.000 1.002 80 L CA -1.829 53.005 54.840 -0.009 0.000 0.818 80 L CB 1.986 44.025 42.059 -0.033 0.000 1.325 80 L HN -0.197 nan 8.230 nan 0.000 0.418 81 P HA 0.188 nan 4.420 nan 0.000 0.302 81 P C -0.747 176.541 177.300 -0.020 0.000 1.307 81 P CA -0.606 62.495 63.100 0.001 0.000 0.754 81 P CB 0.622 32.322 31.700 0.001 0.000 1.298 82 E N -0.777 119.411 120.200 -0.020 0.000 2.413 82 E HA 0.272 4.622 4.350 -0.000 0.000 0.263 82 E C 0.101 176.683 176.600 -0.031 0.000 1.015 82 E CA -0.268 56.112 56.400 -0.033 0.000 0.916 82 E CB 0.317 30.003 29.700 -0.023 0.000 0.947 82 E HN 0.439 nan 8.360 nan 0.000 0.440 83 A N 3.880 126.677 122.820 -0.038 0.000 2.407 83 A HA 0.104 4.424 4.320 -0.000 0.000 0.248 83 A C -0.043 177.527 177.584 -0.024 0.000 1.082 83 A CA -0.245 51.774 52.037 -0.031 0.000 0.785 83 A CB 0.340 19.319 19.000 -0.035 0.000 1.020 83 A HN 0.534 nan 8.150 nan 0.000 0.489 84 K N 1.300 121.689 120.400 -0.018 0.000 2.380 84 K HA 0.260 4.580 4.320 -0.000 0.000 0.267 84 K C 1.451 178.039 176.600 -0.020 0.000 0.990 84 K CA 0.315 56.592 56.287 -0.016 0.000 0.946 84 K CB 0.516 33.007 32.500 -0.014 0.000 0.937 84 K HN 0.745 nan 8.250 nan 0.000 0.491 85 A N 2.717 125.526 122.820 -0.019 0.000 1.903 85 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 85 A C 2.057 179.628 177.584 -0.023 0.000 1.191 85 A CA 2.094 54.119 52.037 -0.020 0.000 0.638 85 A CB -0.735 18.255 19.000 -0.018 0.000 0.823 85 A HN 0.913 nan 8.150 nan 0.000 0.451 86 Q N -1.562 118.223 119.800 -0.024 0.000 2.369 86 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 86 Q C 0.251 176.232 176.000 -0.032 0.000 0.963 86 Q CA 1.340 57.126 55.803 -0.029 0.000 0.894 86 Q CB -0.186 28.534 28.738 -0.030 0.000 0.965 86 Q HN 0.528 nan 8.270 nan 0.000 0.475 87 D N 0.739 121.124 120.400 -0.026 0.000 2.369 87 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 87 D C 1.707 177.995 176.300 -0.021 0.000 1.077 87 D CA 0.777 54.764 54.000 -0.022 0.000 0.842 87 D CB 0.436 41.228 40.800 -0.014 0.000 0.947 87 D HN 0.355 nan 8.370 nan 0.000 0.509 88 S N 1.385 117.070 115.700 -0.025 0.000 2.383 88 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 88 S C 1.359 175.944 174.600 -0.026 0.000 1.030 88 S CA 1.288 59.471 58.200 -0.027 0.000 1.002 88 S CB -0.190 62.993 63.200 -0.028 0.000 0.829 88 S HN 0.242 nan 8.310 nan 0.000 0.467 89 D N 0.550 120.934 120.400 -0.026 0.000 2.342 89 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 89 D C 0.109 176.397 176.300 -0.021 0.000 1.101 89 D CA -0.146 53.839 54.000 -0.025 0.000 0.837 89 D CB -0.042 40.741 40.800 -0.029 0.000 0.938 89 D HN 0.386 nan 8.370 nan 0.000 0.508 90 K N 0.424 120.816 120.400 -0.012 0.000 2.118 90 K HA 0.461 4.780 4.320 -0.000 0.000 0.254 90 K C 0.258 176.891 176.600 0.055 0.000 0.961 90 K CA -0.866 55.428 56.287 0.012 0.000 0.876 90 K CB 2.346 34.848 32.500 0.002 0.000 1.077 90 K HN -0.053 nan 8.250 nan 0.000 0.440 91 I N 1.343 122.001 120.570 0.146 0.000 2.634 91 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 91 I C 0.319 176.498 176.117 0.103 0.000 1.124 91 I CA -0.354 61.023 61.300 0.128 0.000 1.417 91 I CB 0.718 38.835 38.000 0.195 0.000 1.396 91 I HN 0.573 nan 8.210 nan 0.000 0.571 92 C N 7.808 127.108 119.300 -0.001 0.000 2.325 92 C HA 0.543 5.003 4.460 -0.000 0.000 0.347 92 C C 0.042 174.981 174.990 -0.085 0.000 1.263 92 C CA -0.343 58.663 59.018 -0.019 0.000 1.806 92 C CB -0.394 27.331 27.740 -0.025 0.000 2.405 92 C HN 0.523 nan 8.230 nan 0.000 0.537 93 V N 7.711 127.559 119.914 -0.110 0.000 2.357 93 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 93 V C 0.064 176.141 176.094 -0.029 0.000 1.018 93 V CA -0.471 61.727 62.300 -0.170 0.000 0.841 93 V CB 1.353 32.911 31.823 -0.443 0.000 0.991 93 V HN 0.720 nan 8.190 nan 0.000 0.437 94 V N 7.009 126.938 119.914 0.026 0.000 2.432 94 V HA 0.413 4.533 4.120 -0.000 0.000 0.271 94 V C 0.030 176.205 176.094 0.134 0.000 1.046 94 V CA -0.008 62.364 62.300 0.119 0.000 0.945 94 V CB 1.071 33.008 31.823 0.189 0.000 0.992 94 V HN 0.659 nan 8.190 nan 0.000 0.471 95 I N 3.982 124.653 120.570 0.168 0.000 2.406 95 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 95 I C -0.156 176.060 176.117 0.164 0.000 0.999 95 I CA -0.583 60.836 61.300 0.198 0.000 1.124 95 I CB 1.954 40.141 38.000 0.312 0.000 1.289 95 I HN 0.495 nan 8.210 nan 0.000 0.441 96 D N 3.508 124.001 120.400 0.155 0.000 2.383 96 D HA 0.247 4.886 4.640 -0.000 0.000 0.248 96 D C 0.204 176.584 176.300 0.133 0.000 1.170 96 D CA -0.191 53.885 54.000 0.125 0.000 0.977 96 D CB 1.512 42.381 40.800 0.116 0.000 1.120 96 D HN 0.359 nan 8.370 nan 0.000 0.481 97 L N 0.670 121.969 121.223 0.126 0.000 2.546 97 L HA 0.309 4.649 4.340 -0.000 0.000 0.182 97 L C -0.215 176.758 176.870 0.171 0.000 1.167 97 L CA 0.631 55.560 54.840 0.147 0.000 0.845 97 L CB -0.395 41.743 42.059 0.131 0.000 1.134 97 L HN 0.361 nan 8.230 nan 0.000 0.500 98 D N 1.694 122.208 120.400 0.191 0.000 2.450 98 D HA 0.075 4.714 4.640 -0.000 0.000 0.247 98 D C 0.261 176.641 176.300 0.133 0.000 1.162 98 D CA 0.557 54.673 54.000 0.193 0.000 0.879 98 D CB 1.062 41.977 40.800 0.192 0.000 1.163 98 D HN 0.276 nan 8.370 nan 0.000 0.472 99 E N 0.098 120.374 120.200 0.127 0.000 3.916 99 E HA -0.200 4.150 4.350 -0.000 0.000 0.331 99 E C 0.769 177.385 176.600 0.027 0.000 0.729 99 E CA 1.639 58.021 56.400 -0.029 0.000 1.222 99 E CB -1.356 28.238 29.700 -0.177 0.000 1.633 99 E HN 0.487 nan 8.360 nan 0.000 0.437 100 T N -1.472 113.133 114.554 0.084 0.000 3.151 100 T HA 0.299 4.649 4.350 -0.000 0.000 0.239 100 T C 1.599 176.310 174.700 0.018 0.000 0.979 100 T CA 0.709 62.844 62.100 0.058 0.000 1.194 100 T CB 0.177 69.097 68.868 0.086 0.000 0.982 100 T HN 0.071 nan 8.240 nan 0.000 0.428 101 L N 1.356 122.621 121.223 0.070 0.000 2.515 101 L HA 0.388 4.728 4.340 -0.000 0.000 0.223 101 L C 0.456 177.358 176.870 0.053 0.000 1.079 101 L CA -0.056 54.810 54.840 0.043 0.000 0.857 101 L CB 0.613 42.766 42.059 0.156 0.000 1.050 101 L HN 0.185 nan 8.230 nan 0.000 0.476 102 V N -4.219 115.799 119.914 0.172 0.000 3.203 102 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 102 V C -1.733 174.617 176.094 0.426 0.000 1.361 102 V CA -0.911 61.557 62.300 0.280 0.000 1.066 102 V CB 2.348 34.303 31.823 0.220 0.000 1.085 102 V HN 0.091 nan 8.190 nan 0.000 0.456 103 H N 0.075 119.349 119.070 0.339 0.000 3.018 103 H HA 0.824 5.380 4.556 -0.000 0.000 0.334 103 H C -0.918 174.498 175.328 0.145 0.000 0.983 103 H CA 0.184 56.335 56.048 0.171 0.000 1.363 103 H CB 1.748 31.506 29.762 -0.006 0.000 1.668 103 H HN 0.971 nan 8.280 nan 0.000 0.513 104 S N 2.865 118.359 115.700 -0.343 0.000 2.578 104 S HA 0.713 5.183 4.470 -0.000 0.000 0.301 104 S C -0.769 173.543 174.600 -0.480 0.000 1.091 104 S CA -0.781 57.250 58.200 -0.282 0.000 1.032 104 S CB 1.735 64.889 63.200 -0.077 0.000 1.064 104 S HN 0.624 nan 8.310 nan 0.000 0.508 105 S N -0.186 115.340 115.700 -0.291 0.000 2.556 105 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 105 S C -0.567 173.959 174.600 -0.123 0.000 1.135 105 S CA -0.634 57.438 58.200 -0.214 0.000 0.858 105 S CB 0.560 63.688 63.200 -0.120 0.000 1.114 105 S HN 0.566 nan 8.310 nan 0.000 0.468 106 F N 1.921 121.883 119.950 0.021 0.000 2.569 106 F HA 0.257 4.784 4.527 -0.000 0.000 0.295 106 F C 1.336 177.157 175.800 0.034 0.000 1.115 106 F CA 0.068 58.110 58.000 0.071 0.000 1.450 106 F CB 0.286 39.276 39.000 -0.016 0.000 1.107 106 F HN 0.497 nan 8.300 nan 0.000 0.563 107 K N 2.073 122.532 120.400 0.098 0.000 2.297 107 K HA 0.269 4.589 4.320 -0.000 0.000 0.286 107 K C -2.783 173.602 176.600 -0.358 0.000 1.053 107 K CA -1.830 54.421 56.287 -0.060 0.000 0.940 107 K CB 0.513 32.990 32.500 -0.038 0.000 1.019 107 K HN -0.159 nan 8.250 nan 0.000 0.475 108 P HA -0.117 nan 4.420 nan 0.000 0.261 108 P C -1.043 175.887 177.300 -0.616 0.000 1.173 108 P CA -0.070 62.374 63.100 -1.093 0.000 0.760 108 P CB 0.647 32.052 31.700 -0.492 0.000 0.783 109 V N 3.706 123.261 119.914 -0.598 0.000 2.864 109 V HA 0.328 4.448 4.120 -0.000 0.000 0.314 109 V C 0.330 176.412 176.094 -0.021 0.000 1.073 109 V CA -0.813 61.386 62.300 -0.168 0.000 0.956 109 V CB 2.208 34.004 31.823 -0.046 0.000 1.023 109 V HN 0.428 nan 8.190 nan 0.000 0.435 110 N N 2.288 120.996 118.700 0.013 0.000 2.515 110 N HA 0.291 5.031 4.740 -0.000 0.000 0.279 110 N C -0.028 175.528 175.510 0.076 0.000 1.164 110 N CA -0.463 52.618 53.050 0.052 0.000 0.982 110 N CB 0.257 38.764 38.487 0.032 0.000 1.170 110 N HN 0.769 nan 8.380 nan 0.000 0.474 111 N N -0.854 117.896 118.700 0.084 0.000 2.725 111 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 111 N C -0.718 174.845 175.510 0.089 0.000 1.103 111 N CA 0.574 53.672 53.050 0.079 0.000 0.707 111 N CB -1.467 37.058 38.487 0.064 0.000 1.043 111 N HN 0.605 nan 8.380 nan 0.000 0.553 112 A N -0.010 122.884 122.820 0.124 0.000 2.425 112 A HA 0.159 4.478 4.320 -0.000 0.000 0.242 112 A C 1.226 178.838 177.584 0.047 0.000 1.077 112 A CA 0.275 52.382 52.037 0.117 0.000 0.781 112 A CB 0.457 19.591 19.000 0.223 0.000 1.020 112 A HN 0.196 nan 8.150 nan 0.000 0.494 113 D N -0.052 120.305 120.400 -0.072 0.000 2.216 113 D HA 0.130 4.770 4.640 -0.000 0.000 0.208 113 D C -0.258 176.036 176.300 -0.011 0.000 0.960 113 D CA 1.345 55.224 54.000 -0.203 0.000 0.861 113 D CB 0.127 40.571 40.800 -0.593 0.000 0.985 113 D HN 0.570 nan 8.370 nan 0.000 0.493 114 F N 0.217 120.196 119.950 0.048 0.000 2.565 114 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 114 F C -0.127 175.644 175.800 -0.048 0.000 1.091 114 F CA -1.094 56.909 58.000 0.005 0.000 0.915 114 F CB 2.341 41.348 39.000 0.012 0.000 1.208 114 F HN -0.389 nan 8.300 nan 0.000 0.453 115 I N 5.203 125.825 120.570 0.086 0.000 2.583 115 I HA 0.335 4.505 4.170 -0.000 0.000 0.276 115 I C -0.687 175.370 176.117 -0.100 0.000 1.089 115 I CA -0.353 60.850 61.300 -0.162 0.000 1.103 115 I CB 1.196 39.028 38.000 -0.280 0.000 1.209 115 I HN 0.472 nan 8.210 nan 0.000 0.484 116 I N 3.662 124.197 120.570 -0.058 0.000 2.863 116 I HA 0.781 4.951 4.170 -0.000 0.000 0.311 116 I C -2.721 173.395 176.117 -0.001 0.000 1.026 116 I CA -2.479 58.810 61.300 -0.020 0.000 1.077 116 I CB 2.281 40.288 38.000 0.012 0.000 1.262 116 I HN 0.122 nan 8.210 nan 0.000 0.461 117 P HA 0.342 nan 4.420 nan 0.000 0.294 117 P C -1.077 176.275 177.300 0.086 0.000 1.294 117 P CA -0.391 62.740 63.100 0.050 0.000 0.827 117 P CB 2.133 33.847 31.700 0.023 0.000 0.992 118 V N 3.025 123.028 119.914 0.147 0.000 2.525 118 V HA 0.268 4.388 4.120 -0.000 0.000 0.299 118 V C 0.223 176.432 176.094 0.193 0.000 1.034 118 V CA -0.688 61.714 62.300 0.170 0.000 0.863 118 V CB 1.772 33.724 31.823 0.214 0.000 0.999 118 V HN 0.568 nan 8.190 nan 0.000 0.423 119 E N 4.873 125.147 120.200 0.125 0.000 2.223 119 E HA 0.527 4.877 4.350 -0.000 0.000 0.282 119 E C -1.166 175.514 176.600 0.132 0.000 1.046 119 E CA -0.255 56.207 56.400 0.103 0.000 0.857 119 E CB 0.775 30.503 29.700 0.046 0.000 1.055 119 E HN 0.626 nan 8.360 nan 0.000 0.409 120 I N 4.677 125.356 120.570 0.181 0.000 2.468 120 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 120 I C -0.645 175.538 176.117 0.110 0.000 1.039 120 I CA -0.621 60.770 61.300 0.152 0.000 1.074 120 I CB 1.688 39.789 38.000 0.168 0.000 1.228 120 I HN 0.636 nan 8.210 nan 0.000 0.436 121 D N 5.038 125.473 120.400 0.058 0.000 2.870 121 D HA -0.188 4.452 4.640 -0.000 0.000 0.228 121 D C 1.077 177.392 176.300 0.026 0.000 1.147 121 D CA 1.552 55.574 54.000 0.036 0.000 0.757 121 D CB -0.979 39.841 40.800 0.034 0.000 1.091 121 D HN 1.172 nan 8.370 nan 0.000 0.429 122 G N -2.076 106.737 108.800 0.021 0.000 2.176 122 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.253 122 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.253 122 G C 0.251 175.137 174.900 -0.023 0.000 0.979 122 G CA 0.288 45.389 45.100 0.000 0.000 0.641 122 G HN 0.615 nan 8.290 nan 0.000 0.530 123 V N 1.005 120.897 119.914 -0.037 0.000 2.495 123 V HA 0.598 4.718 4.120 -0.000 0.000 0.298 123 V C 0.592 176.548 176.094 -0.231 0.000 1.031 123 V CA -0.898 61.309 62.300 -0.155 0.000 0.871 123 V CB 2.032 33.717 31.823 -0.230 0.000 0.988 123 V HN 0.260 nan 8.190 nan 0.000 0.432 124 V N 5.353 125.139 119.914 -0.212 0.000 2.427 124 V HA 0.302 4.422 4.120 -0.000 0.000 0.268 124 V C 0.077 176.039 176.094 -0.221 0.000 1.046 124 V CA -0.291 61.931 62.300 -0.130 0.000 0.970 124 V CB 0.004 31.794 31.823 -0.054 0.000 1.001 124 V HN 0.771 nan 8.190 nan 0.000 0.476 125 H N 3.714 122.852 119.070 0.114 0.000 2.533 125 H HA 0.468 5.023 4.556 -0.000 0.000 0.343 125 H C -0.459 174.990 175.328 0.202 0.000 1.160 125 H CA -0.645 55.514 56.048 0.185 0.000 1.218 125 H CB 1.916 31.845 29.762 0.278 0.000 1.566 125 H HN 0.621 nan 8.280 nan 0.000 0.522 126 Q N 1.538 121.539 119.800 0.335 0.000 2.278 126 Q HA 0.391 4.730 4.340 -0.000 0.000 0.257 126 Q C -0.611 175.482 176.000 0.154 0.000 0.928 126 Q CA -0.708 55.185 55.803 0.150 0.000 0.932 126 Q CB 2.094 30.877 28.738 0.075 0.000 1.221 126 Q HN 0.227 nan 8.270 nan 0.000 0.434 127 V N 3.511 123.407 119.914 -0.029 0.000 2.398 127 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 127 V C -1.000 175.009 176.094 -0.143 0.000 1.026 127 V CA -0.769 61.477 62.300 -0.090 0.000 0.868 127 V CB 0.443 32.190 31.823 -0.127 0.000 0.982 127 V HN 0.617 nan 8.190 nan 0.000 0.443 128 Y N 3.721 123.997 120.300 -0.041 0.000 2.404 128 Y HA 0.518 5.068 4.550 -0.000 0.000 0.344 128 Y C 0.188 176.082 175.900 -0.009 0.000 0.970 128 Y CA -0.742 57.361 58.100 0.006 0.000 1.180 128 Y CB 1.310 39.771 38.460 0.003 0.000 1.138 128 Y HN 0.369 nan 8.280 nan 0.000 0.510 129 V N 5.801 125.790 119.914 0.125 0.000 2.398 129 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 129 V C -0.120 175.965 176.094 -0.016 0.000 1.026 129 V CA -0.967 61.388 62.300 0.092 0.000 0.868 129 V CB 1.453 33.394 31.823 0.197 0.000 0.982 129 V HN 0.586 nan 8.190 nan 0.000 0.443 130 L N 4.882 126.151 121.223 0.078 0.000 2.317 130 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 130 L C 0.156 177.120 176.870 0.155 0.000 1.024 130 L CA -0.675 54.246 54.840 0.137 0.000 0.810 130 L CB 1.757 44.016 42.059 0.333 0.000 1.240 130 L HN 0.554 nan 8.230 nan 0.000 0.427 131 K N 2.976 123.340 120.400 -0.060 0.000 2.205 131 K HA 0.339 4.659 4.320 -0.000 0.000 0.279 131 K C -0.266 176.109 176.600 -0.375 0.000 1.027 131 K CA -0.712 55.479 56.287 -0.160 0.000 0.932 131 K CB 1.549 33.927 32.500 -0.203 0.000 1.032 131 K HN 0.460 nan 8.250 nan 0.000 0.466 132 R N 3.249 123.366 120.500 -0.638 0.000 2.491 132 R HA 0.098 4.438 4.340 -0.000 0.000 0.283 132 R C -2.299 173.602 176.300 -0.665 0.000 1.072 132 R CA -1.410 53.913 56.100 -1.295 0.000 1.048 132 R CB 0.291 29.983 30.300 -1.014 0.000 0.983 132 R HN 0.279 nan 8.270 nan 0.000 0.450 133 P HA -0.067 nan 4.420 nan 0.000 0.263 133 P C -1.001 176.239 177.300 -0.099 0.000 1.175 133 P CA 0.783 63.711 63.100 -0.286 0.000 0.761 133 P CB 0.277 31.889 31.700 -0.146 0.000 0.794 134 H N -1.241 117.769 119.070 -0.099 0.000 3.211 134 H HA -0.161 4.395 4.556 -0.000 0.000 0.240 134 H C 1.103 176.442 175.328 0.017 0.000 1.148 134 H CA 0.628 56.665 56.048 -0.018 0.000 1.160 134 H CB -2.182 27.598 29.762 0.029 0.000 1.232 134 H HN 0.210 nan 8.280 nan 0.000 0.321 135 V N 0.209 120.153 119.914 0.051 0.000 2.626 135 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 135 V C 1.866 178.069 176.094 0.182 0.000 1.067 135 V CA 2.470 64.837 62.300 0.112 0.000 1.081 135 V CB -0.017 31.836 31.823 0.049 0.000 0.686 135 V HN 0.460 nan 8.190 nan 0.000 0.468 136 D N -0.215 120.270 120.400 0.142 0.000 2.084 136 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 136 D C 2.058 178.270 176.300 -0.147 0.000 0.985 136 D CA 1.767 55.848 54.000 0.135 0.000 0.826 136 D CB -0.286 40.657 40.800 0.239 0.000 0.978 136 D HN 0.676 nan 8.370 nan 0.000 0.456 137 E N -0.179 120.005 120.200 -0.027 0.000 2.160 137 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 137 E C 2.055 178.603 176.600 -0.085 0.000 0.991 137 E CA 0.588 56.948 56.400 -0.067 0.000 0.810 137 E CB -0.198 29.564 29.700 0.104 0.000 0.742 137 E HN 0.171 nan 8.360 nan 0.000 0.466 138 F N 1.342 121.224 119.950 -0.114 0.000 2.051 138 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 138 F C 2.017 177.692 175.800 -0.208 0.000 1.122 138 F CA 1.520 59.452 58.000 -0.112 0.000 1.201 138 F CB -0.367 38.609 39.000 -0.040 0.000 0.978 138 F HN -0.016 nan 8.300 nan 0.000 0.472 139 L N -0.055 121.020 121.223 -0.246 0.000 2.046 139 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 139 L C 2.528 179.049 176.870 -0.582 0.000 1.077 139 L CA 1.513 56.110 54.840 -0.405 0.000 0.747 139 L CB -0.923 41.071 42.059 -0.107 0.000 0.896 139 L HN 0.283 nan 8.230 nan 0.000 0.432 140 Q N -0.405 118.864 119.800 -0.884 0.000 2.030 140 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 140 Q C 1.344 177.010 176.000 -0.557 0.000 0.986 140 Q CA 1.055 56.257 55.803 -1.002 0.000 0.843 140 Q CB -0.163 27.879 28.738 -1.160 0.000 0.904 140 Q HN 0.223 nan 8.270 nan 0.000 0.420 144 E N 0.543 120.607 120.200 -0.225 0.000 2.076 144 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 144 E C 2.329 178.764 176.600 -0.275 0.000 0.979 144 E CA 0.568 56.842 56.400 -0.211 0.000 0.807 144 E CB 0.080 29.652 29.700 -0.213 0.000 0.761 144 E HN 0.379 nan 8.360 nan 0.000 0.454 145 L N -0.161 120.814 121.223 -0.413 0.000 2.072 145 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 145 L C 0.594 176.958 176.870 -0.842 0.000 1.079 145 L CA 0.811 55.198 54.840 -0.756 0.000 0.752 145 L CB -0.024 41.311 42.059 -1.207 0.000 0.906 145 L HN 0.000 nan 8.230 nan 0.000 0.436 146 F N -1.987 117.864 119.950 -0.165 0.000 2.679 146 F HA 0.305 4.832 4.527 -0.000 0.000 0.341 146 F C 0.325 176.058 175.800 -0.112 0.000 1.095 146 F CA -1.152 56.769 58.000 -0.133 0.000 1.004 146 F CB 0.793 39.705 39.000 -0.147 0.000 1.388 146 F HN -0.284 nan 8.300 nan 0.000 0.505 147 E N 1.253 121.547 120.200 0.156 0.000 1.924 147 E HA 0.300 4.650 4.350 -0.000 0.000 0.261 147 E C -1.275 175.365 176.600 0.067 0.000 1.088 147 E CA -0.334 56.106 56.400 0.067 0.000 0.909 147 E CB 0.147 29.870 29.700 0.038 0.000 1.112 147 E HN 0.588 nan 8.360 nan 0.000 0.425 148 C N 3.534 122.875 119.300 0.069 0.000 2.593 148 C HA 0.371 4.830 4.460 -0.000 0.000 0.409 148 C C 0.082 175.194 174.990 0.203 0.000 1.304 148 C CA -0.708 58.373 59.018 0.105 0.000 2.007 148 C CB 0.116 27.886 27.740 0.051 0.000 2.614 148 C HN 0.484 nan 8.230 nan 0.000 0.585 149 V N 4.752 124.781 119.914 0.191 0.000 2.525 149 V HA 0.312 4.431 4.120 -0.000 0.000 0.299 149 V C -0.342 175.744 176.094 -0.013 0.000 1.034 149 V CA -0.488 61.862 62.300 0.082 0.000 0.863 149 V CB 1.584 33.399 31.823 -0.014 0.000 0.999 149 V HN 0.688 nan 8.190 nan 0.000 0.423 150 L N 5.615 126.626 121.223 -0.353 0.000 2.361 150 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 150 L C -0.865 175.840 176.870 -0.274 0.000 1.113 150 L CA 0.583 55.088 54.840 -0.559 0.000 0.849 150 L CB 0.064 41.455 42.059 -1.112 0.000 1.155 150 L HN 0.629 nan 8.230 nan 0.000 0.452 151 F N 4.775 124.587 119.950 -0.230 0.000 2.610 151 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 151 F C -0.222 175.527 175.800 -0.085 0.000 1.140 151 F CA -0.630 57.274 58.000 -0.161 0.000 1.037 151 F CB 1.378 40.343 39.000 -0.059 0.000 1.287 151 F HN 0.528 nan 8.300 nan 0.000 0.457 152 T N 2.881 117.586 114.554 0.251 0.000 2.932 152 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 152 T C 0.416 175.220 174.700 0.173 0.000 1.039 152 T CA 0.023 62.218 62.100 0.159 0.000 1.024 152 T CB 1.890 70.848 68.868 0.150 0.000 1.090 152 T HN 0.636 nan 8.240 nan 0.000 0.496 153 A N 2.052 124.929 122.820 0.095 0.000 2.308 153 A HA 0.417 4.736 4.320 -0.000 0.000 0.217 153 A C 1.110 178.661 177.584 -0.056 0.000 1.216 153 A CA 0.135 52.168 52.037 -0.007 0.000 0.864 153 A CB -0.429 18.569 19.000 -0.004 0.000 0.902 153 A HN 0.876 nan 8.150 nan 0.000 0.499 154 S N -0.579 115.184 115.700 0.104 0.000 2.693 154 S HA 0.700 5.170 4.470 -0.000 0.000 0.276 154 S C -0.082 174.628 174.600 0.182 0.000 1.192 154 S CA -0.711 57.574 58.200 0.140 0.000 0.994 154 S CB 0.525 63.910 63.200 0.307 0.000 1.012 154 S HN 0.236 nan 8.310 nan 0.000 0.550 155 L N 1.395 122.701 121.223 0.140 0.000 2.397 155 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 155 L C 1.733 178.590 176.870 -0.021 0.000 1.148 155 L CA -0.420 54.455 54.840 0.059 0.000 0.825 155 L CB 0.439 42.513 42.059 0.025 0.000 1.117 155 L HN 0.994 nan 8.230 nan 0.000 0.456 156 A N 3.226 125.812 122.820 -0.391 0.000 1.978 156 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 156 A C 2.081 179.440 177.584 -0.375 0.000 1.170 156 A CA 1.821 53.323 52.037 -0.892 0.000 0.636 156 A CB -0.557 17.544 19.000 -1.499 0.000 0.810 156 A HN 0.924 nan 8.150 nan 0.000 0.448 157 K N -1.887 118.403 120.400 -0.183 0.000 2.360 157 K HA -0.199 4.121 4.320 -0.000 0.000 0.201 157 K C 1.706 178.323 176.600 0.028 0.000 1.046 157 K CA 1.767 58.013 56.287 -0.068 0.000 0.940 157 K CB -0.383 32.109 32.500 -0.013 0.000 0.748 157 K HN 0.633 nan 8.250 nan 0.000 0.465 158 Y N 0.572 120.833 120.300 -0.065 0.000 2.447 158 Y HA 0.343 4.893 4.550 -0.000 0.000 0.286 158 Y C 2.403 178.312 175.900 0.015 0.000 1.153 158 Y CA 0.437 58.527 58.100 -0.016 0.000 1.241 158 Y CB -0.365 38.095 38.460 -0.000 0.000 1.284 158 Y HN -0.019 nan 8.280 nan 0.000 0.520 159 A N 0.640 123.241 122.820 -0.365 0.000 1.972 159 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 159 A C 1.898 179.415 177.584 -0.112 0.000 1.169 159 A CA 2.018 53.866 52.037 -0.316 0.000 0.635 159 A CB -0.913 18.179 19.000 0.153 0.000 0.810 159 A HN 0.601 nan 8.150 nan 0.000 0.446 160 D N -0.321 120.038 120.400 -0.069 0.000 2.078 160 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 160 D C -0.301 175.956 176.300 -0.073 0.000 0.990 160 D CA 1.690 55.677 54.000 -0.021 0.000 0.827 160 D CB -1.322 39.421 40.800 -0.095 0.000 0.975 160 D HN 0.262 nan 8.370 nan 0.000 0.451 161 P HA -0.106 nan 4.420 nan 0.000 0.215 161 P C 1.853 179.046 177.300 -0.178 0.000 1.157 161 P CA 0.800 63.820 63.100 -0.133 0.000 0.868 161 P CB 0.074 31.707 31.700 -0.112 0.000 0.788 162 V N 0.284 120.082 119.914 -0.193 0.000 2.287 162 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 162 V C 2.492 178.557 176.094 -0.049 0.000 1.053 162 V CA 2.383 64.606 62.300 -0.129 0.000 1.027 162 V CB -1.840 29.882 31.823 -0.169 0.000 0.646 162 V HN 0.113 nan 8.190 nan 0.000 0.447 163 A N -0.616 122.192 122.820 -0.020 0.000 1.908 163 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 163 A C 1.295 178.922 177.584 0.073 0.000 1.181 163 A CA 1.377 53.470 52.037 0.093 0.000 0.627 163 A CB -0.558 18.478 19.000 0.059 0.000 0.818 163 A HN 0.549 nan 8.150 nan 0.000 0.445 167 D N 1.913 122.397 120.400 0.141 0.000 2.435 167 D HA 0.153 4.792 4.640 -0.000 0.000 0.230 167 D C 0.557 176.753 176.300 -0.174 0.000 1.215 167 D CA 0.328 54.375 54.000 0.077 0.000 0.947 167 D CB 0.799 41.676 40.800 0.129 0.000 1.048 167 D HN 0.111 nan 8.370 nan 0.000 0.512 168 K N 2.444 122.453 120.400 -0.651 0.000 2.374 168 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 168 K C 0.571 176.573 176.600 -0.996 0.000 1.023 168 K CA 0.027 55.736 56.287 -0.964 0.000 1.103 168 K CB 0.661 32.329 32.500 -1.386 0.000 0.848 168 K HN 0.555 nan 8.250 nan 0.000 0.528 169 W N 0.104 121.365 121.300 -0.065 0.000 2.870 169 W HA 0.253 4.913 4.660 -0.000 0.000 0.358 169 W C 0.551 177.020 176.519 -0.083 0.000 1.043 169 W CA -0.053 57.246 57.345 -0.077 0.000 1.692 169 W CB 0.458 29.859 29.460 -0.099 0.000 1.100 169 W HN 0.185 nan 8.180 nan 0.000 0.557 170 G N 1.575 110.414 108.800 0.065 0.000 2.246 170 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.273 170 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.273 170 G C 1.149 176.065 174.900 0.028 0.000 1.055 170 G CA 0.479 45.605 45.100 0.044 0.000 0.851 170 G HN 0.294 nan 8.290 nan 0.000 0.500 171 A N -0.651 122.147 122.820 -0.036 0.000 1.930 171 A HA 0.373 4.693 4.320 -0.000 0.000 0.217 171 A C 1.067 178.555 177.584 -0.160 0.000 1.175 171 A CA 0.785 52.718 52.037 -0.173 0.000 0.627 171 A CB -0.113 18.670 19.000 -0.361 0.000 0.815 171 A HN 0.715 nan 8.150 nan 0.000 0.443 172 F N 0.492 120.465 119.950 0.037 0.000 2.466 172 F HA 0.202 4.728 4.527 -0.000 0.000 0.363 172 F C 1.473 177.269 175.800 -0.006 0.000 1.109 172 F CA -0.924 57.080 58.000 0.007 0.000 1.161 172 F CB 0.844 39.848 39.000 0.008 0.000 1.117 172 F HN 0.093 nan 8.300 nan 0.000 0.539 173 R N 2.496 123.099 120.500 0.172 0.000 2.193 173 R HA 0.249 4.589 4.340 -0.000 0.000 0.213 173 R C 0.284 176.615 176.300 0.052 0.000 1.055 173 R CA 0.292 56.440 56.100 0.081 0.000 0.995 173 R CB -0.287 30.039 30.300 0.044 0.000 0.893 173 R HN 0.593 nan 8.270 nan 0.000 0.459 174 A N 0.814 123.659 122.820 0.042 0.000 2.612 174 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 174 A C -1.230 176.250 177.584 -0.172 0.000 1.075 174 A CA -0.827 51.178 52.037 -0.054 0.000 0.680 174 A CB 1.502 20.449 19.000 -0.088 0.000 1.279 174 A HN 0.106 nan 8.150 nan 0.000 0.411 175 R N 0.435 120.774 120.500 -0.270 0.000 2.513 175 R HA 0.650 4.990 4.340 -0.000 0.000 0.301 175 R C -1.587 174.231 176.300 -0.803 0.000 0.968 175 R CA -0.434 55.338 56.100 -0.547 0.000 0.872 175 R CB 1.796 31.839 30.300 -0.429 0.000 1.177 175 R HN 0.580 nan 8.270 nan 0.000 0.444 176 L N 4.069 124.734 121.223 -0.930 0.000 2.341 176 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 176 L C -0.720 175.677 176.870 -0.789 0.000 1.005 176 L CA -0.660 53.665 54.840 -0.858 0.000 0.818 176 L CB 1.007 42.397 42.059 -1.115 0.000 1.259 176 L HN 0.454 nan 8.230 nan 0.000 0.418 177 F N 0.197 120.161 119.950 0.024 0.000 2.656 177 F HA 0.507 5.034 4.527 -0.000 0.000 0.394 177 F C 1.513 177.404 175.800 0.152 0.000 1.168 177 F CA -0.910 57.147 58.000 0.096 0.000 1.135 177 F CB 0.300 39.319 39.000 0.033 0.000 1.480 177 F HN 0.314 nan 8.300 nan 0.000 0.500 178 R N 0.694 121.369 120.500 0.292 0.000 2.162 178 R HA -0.261 4.079 4.340 -0.000 0.000 0.245 178 R C 1.574 177.978 176.300 0.174 0.000 1.129 178 R CA 2.622 58.776 56.100 0.091 0.000 0.940 178 R CB -0.532 29.732 30.300 -0.059 0.000 0.875 178 R HN 0.675 nan 8.270 nan 0.000 0.437 179 E N -0.285 120.027 120.200 0.188 0.000 2.267 179 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 179 E C 1.744 178.478 176.600 0.223 0.000 0.998 179 E CA 1.519 58.033 56.400 0.188 0.000 0.830 179 E CB -0.002 29.785 29.700 0.144 0.000 0.751 179 E HN 0.290 nan 8.360 nan 0.000 0.491 180 S N -0.317 115.541 115.700 0.262 0.000 2.562 180 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 180 S C 0.641 175.532 174.600 0.484 0.000 0.975 180 S CA -0.171 58.193 58.200 0.273 0.000 0.918 180 S CB -0.042 63.193 63.200 0.058 0.000 0.772 180 S HN 0.269 nan 8.310 nan 0.000 0.531 181 C N 1.081 120.660 119.300 0.465 0.000 2.422 181 C HA 0.621 5.081 4.460 -0.000 0.000 0.364 181 C C 0.682 175.900 174.990 0.380 0.000 1.251 181 C CA -0.951 58.309 59.018 0.403 0.000 2.441 181 C CB 0.865 28.833 27.740 0.381 0.000 2.393 181 C HN 0.270 nan 8.230 nan 0.000 0.606 182 V N 2.464 122.581 119.914 0.339 0.000 2.417 182 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 182 V C -0.699 175.587 176.094 0.321 0.000 1.024 182 V CA -0.363 62.129 62.300 0.321 0.000 0.861 182 V CB 0.958 32.960 31.823 0.299 0.000 0.985 182 V HN 0.720 nan 8.190 nan 0.000 0.436 183 F N 8.096 128.119 119.950 0.122 0.000 2.651 183 F HA 0.324 4.851 4.527 -0.000 0.000 0.347 183 F C 0.309 176.122 175.800 0.021 0.000 1.284 183 F CA -0.126 57.848 58.000 -0.043 0.000 1.175 183 F CB -0.416 38.521 39.000 -0.105 0.000 1.542 183 F HN 0.666 nan 8.300 nan 0.000 0.661 184 H N 5.859 124.767 119.070 -0.270 0.000 2.556 184 H HA 0.317 4.873 4.556 -0.000 0.000 0.310 184 H C 0.343 175.429 175.328 -0.403 0.000 1.057 184 H CA -0.409 55.504 56.048 -0.226 0.000 1.264 184 H CB 0.373 30.104 29.762 -0.051 0.000 1.404 184 H HN 0.685 nan 8.280 nan 0.000 0.462 185 R N 3.464 123.528 120.500 -0.726 0.000 3.188 185 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 185 R C 0.950 176.917 176.300 -0.554 0.000 0.918 185 R CA 0.749 56.496 56.100 -0.587 0.000 0.629 185 R CB -1.908 28.061 30.300 -0.553 0.000 1.087 185 R HN 1.089 nan 8.270 nan 0.000 0.462 186 G N -0.925 107.346 108.800 -0.882 0.000 2.184 186 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 186 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 186 G C -0.085 174.372 174.900 -0.738 0.000 0.975 186 G CA 0.436 45.040 45.100 -0.826 0.000 0.642 186 G HN 0.542 nan 8.290 nan 0.000 0.536 187 N N -0.683 117.554 118.700 -0.770 0.000 2.238 187 N HA 0.439 5.179 4.740 -0.000 0.000 0.302 187 N C -1.117 174.218 175.510 -0.293 0.000 1.072 187 N CA -0.579 52.246 53.050 -0.375 0.000 0.792 187 N CB 1.177 39.538 38.487 -0.209 0.000 1.425 187 N HN 0.100 nan 8.380 nan 0.000 0.478 188 Y N 0.923 121.288 120.300 0.109 0.000 2.613 188 Y HA 0.165 4.714 4.550 -0.000 0.000 0.354 188 Y C 0.505 176.421 175.900 0.027 0.000 1.063 188 Y CA -0.396 57.801 58.100 0.162 0.000 1.384 188 Y CB 0.372 38.936 38.460 0.174 0.000 1.199 188 Y HN 0.098 nan 8.280 nan 0.000 0.517 189 V N 4.351 124.336 119.914 0.120 0.000 2.644 189 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 189 V C -0.182 175.930 176.094 0.030 0.000 1.053 189 V CA -1.259 61.050 62.300 0.015 0.000 0.987 189 V CB 1.656 33.438 31.823 -0.068 0.000 1.006 189 V HN 0.534 nan 8.190 nan 0.000 0.472 190 K N 2.637 122.997 120.400 -0.066 0.000 2.299 190 K HA 0.275 4.595 4.320 -0.000 0.000 0.268 190 K C -0.637 176.078 176.600 0.191 0.000 1.075 190 K CA -0.417 55.762 56.287 -0.180 0.000 0.936 190 K CB 0.623 32.753 32.500 -0.617 0.000 1.228 190 K HN 0.572 nan 8.250 nan 0.000 0.454 191 D N 4.240 124.841 120.400 0.336 0.000 2.352 191 D HA 0.043 4.683 4.640 -0.000 0.000 0.245 191 D C 0.900 177.412 176.300 0.353 0.000 1.224 191 D CA -0.055 54.217 54.000 0.453 0.000 0.879 191 D CB 0.778 41.790 40.800 0.353 0.000 1.057 191 D HN 0.459 nan 8.370 nan 0.000 0.491 192 L N 2.739 124.096 121.223 0.223 0.000 2.201 192 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 192 L C 2.370 179.194 176.870 -0.078 0.000 1.105 192 L CA 0.922 55.704 54.840 -0.098 0.000 0.775 192 L CB -0.542 41.203 42.059 -0.523 0.000 0.913 192 L HN 0.378 nan 8.230 nan 0.000 0.440 193 S N -0.262 115.445 115.700 0.013 0.000 2.474 193 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 193 S C 2.001 176.708 174.600 0.179 0.000 0.997 193 S CA 0.613 58.875 58.200 0.104 0.000 0.949 193 S CB -0.278 63.026 63.200 0.173 0.000 0.766 193 S HN 0.271 nan 8.310 nan 0.000 0.517 194 R N 0.407 121.019 120.500 0.187 0.000 2.235 194 R HA 0.260 4.600 4.340 -0.000 0.000 0.213 194 R C 1.618 178.063 176.300 0.243 0.000 1.059 194 R CA 0.531 56.752 56.100 0.202 0.000 0.997 194 R CB -0.804 29.619 30.300 0.206 0.000 0.884 194 R HN 0.357 nan 8.270 nan 0.000 0.462 195 L N -0.990 120.341 121.223 0.180 0.000 2.027 195 L HA 0.148 4.488 4.340 -0.000 0.000 0.206 195 L C 1.544 178.470 176.870 0.094 0.000 1.074 195 L CA 2.236 57.141 54.840 0.108 0.000 0.745 195 L CB -0.772 41.315 42.059 0.047 0.000 0.898 195 L HN 0.489 nan 8.230 nan 0.000 0.433 196 G N -1.105 107.718 108.800 0.039 0.000 2.145 196 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.176 196 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.176 196 G C 0.186 174.935 174.900 -0.252 0.000 1.013 196 G CA -0.356 44.535 45.100 -0.348 0.000 0.689 196 G HN 0.178 nan 8.290 nan 0.000 0.506 197 R N 0.239 120.667 120.500 -0.120 0.000 2.803 197 R HA 0.441 4.781 4.340 -0.000 0.000 0.276 197 R C -0.824 175.434 176.300 -0.070 0.000 0.978 197 R CA -1.037 55.006 56.100 -0.095 0.000 0.939 197 R CB 0.997 31.258 30.300 -0.067 0.000 1.179 197 R HN 0.231 nan 8.270 nan 0.000 0.472 198 D N 2.276 122.639 120.400 -0.061 0.000 2.434 198 D HA -0.017 4.623 4.640 -0.000 0.000 0.252 198 D C 1.164 177.436 176.300 -0.046 0.000 1.185 198 D CA 0.140 54.118 54.000 -0.038 0.000 0.886 198 D CB 0.911 41.691 40.800 -0.034 0.000 1.148 198 D HN 0.404 nan 8.370 nan 0.000 0.483 199 L N 3.864 125.080 121.223 -0.011 0.000 2.353 199 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 199 L C 2.192 178.943 176.870 -0.198 0.000 1.133 199 L CA 0.866 55.687 54.840 -0.031 0.000 0.798 199 L CB -0.144 41.995 42.059 0.134 0.000 0.922 199 L HN 0.293 nan 8.230 nan 0.000 0.445 200 R N -0.260 120.160 120.500 -0.134 0.000 2.307 200 R HA 0.021 4.360 4.340 -0.000 0.000 0.199 200 R C 0.668 176.818 176.300 -0.250 0.000 1.000 200 R CA 0.482 56.424 56.100 -0.262 0.000 1.023 200 R CB 0.081 30.358 30.300 -0.038 0.000 0.908 200 R HN 0.135 nan 8.270 nan 0.000 0.473 201 R N 0.374 120.769 120.500 -0.175 0.000 2.776 201 R HA 0.302 4.642 4.340 -0.000 0.000 0.391 201 R C -1.123 175.105 176.300 -0.120 0.000 1.116 201 R CA -0.118 55.909 56.100 -0.121 0.000 1.056 201 R CB 0.975 31.236 30.300 -0.065 0.000 1.369 201 R HN -0.091 nan 8.270 nan 0.000 0.590 202 V N 1.517 121.326 119.914 -0.175 0.000 2.760 202 V HA 0.539 4.659 4.120 -0.000 0.000 0.309 202 V C -0.437 175.562 176.094 -0.159 0.000 1.077 202 V CA -0.755 61.460 62.300 -0.143 0.000 0.910 202 V CB 3.160 34.909 31.823 -0.124 0.000 1.008 202 V HN 0.146 nan 8.190 nan 0.000 0.424 203 L N 4.839 125.985 121.223 -0.128 0.000 2.371 203 L HA 0.714 5.054 4.340 -0.000 0.000 0.262 203 L C -0.635 176.204 176.870 -0.052 0.000 1.006 203 L CA -0.505 54.275 54.840 -0.100 0.000 0.818 203 L CB 2.406 44.411 42.059 -0.088 0.000 1.354 203 L HN 0.609 nan 8.230 nan 0.000 0.415 207 N N 1.311 120.089 118.700 0.131 0.000 2.519 207 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 207 N C 0.231 175.785 175.510 0.074 0.000 1.062 207 N CA 0.282 53.391 53.050 0.098 0.000 0.910 207 N CB 0.259 38.779 38.487 0.056 0.000 0.958 207 N HN 0.125 nan 8.380 nan 0.000 0.445 208 S N 0.969 116.696 115.700 0.045 0.000 2.601 208 S HA 0.408 4.878 4.470 -0.000 0.000 0.312 208 S C -1.988 172.457 174.600 -0.259 0.000 1.107 208 S CA -1.620 56.550 58.200 -0.050 0.000 1.129 208 S CB 1.517 64.701 63.200 -0.028 0.000 0.982 208 S HN -0.132 nan 8.310 nan 0.000 0.469 209 P HA -0.067 nan 4.420 nan 0.000 0.220 209 P C 1.185 177.963 177.300 -0.869 0.000 1.144 209 P CA 0.925 63.499 63.100 -0.876 0.000 0.800 209 P CB 0.133 31.656 31.700 -0.295 0.000 0.772 210 A N -0.866 121.686 122.820 -0.447 0.000 2.067 210 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 210 A C 2.233 179.621 177.584 -0.327 0.000 1.158 210 A CA 1.607 53.451 52.037 -0.321 0.000 0.661 210 A CB -1.273 17.617 19.000 -0.184 0.000 0.801 210 A HN 0.129 nan 8.150 nan 0.000 0.452 211 S N -0.996 114.499 115.700 -0.342 0.000 2.447 211 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 211 S C 0.726 175.260 174.600 -0.109 0.000 1.006 211 S CA 1.249 59.337 58.200 -0.186 0.000 0.957 211 S CB -0.384 62.764 63.200 -0.087 0.000 0.773 211 S HN 0.924 nan 8.310 nan 0.000 0.507 212 Y N -0.995 119.275 120.300 -0.051 0.000 2.634 212 Y HA 0.561 5.111 4.550 -0.000 0.000 0.292 212 Y C 0.934 176.794 175.900 -0.066 0.000 0.996 212 Y CA -1.218 56.881 58.100 -0.002 0.000 1.165 212 Y CB -1.246 37.259 38.460 0.075 0.000 1.194 212 Y HN -0.035 nan 8.280 nan 0.000 0.585 213 V N -2.711 117.078 119.914 -0.209 0.000 2.469 213 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 213 V C 1.552 177.494 176.094 -0.254 0.000 1.064 213 V CA 1.802 63.923 62.300 -0.299 0.000 1.066 213 V CB -1.069 30.442 31.823 -0.519 0.000 0.667 213 V HN 0.497 nan 8.190 nan 0.000 0.461 214 F N -0.257 119.607 119.950 -0.144 0.000 2.615 214 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 214 F C 1.556 176.967 175.800 -0.649 0.000 1.124 214 F CA 0.602 58.359 58.000 -0.405 0.000 1.451 214 F CB 0.055 38.739 39.000 -0.526 0.000 1.103 214 F HN 0.324 nan 8.300 nan 0.000 0.569 215 H N 0.053 119.291 119.070 0.280 0.000 2.616 215 H HA 0.162 4.718 4.556 -0.000 0.000 0.229 215 H C -1.914 173.523 175.328 0.180 0.000 1.418 215 H CA -1.393 54.788 56.048 0.221 0.000 1.248 215 H CB -0.142 29.743 29.762 0.205 0.000 1.822 215 H HN 0.068 nan 8.280 nan 0.000 0.522 216 P HA -0.131 nan 4.420 nan 0.000 0.221 216 P C 0.533 177.907 177.300 0.122 0.000 1.145 216 P CA 1.071 64.308 63.100 0.227 0.000 0.795 216 P CB 0.507 32.317 31.700 0.183 0.000 0.775 217 D N -0.632 119.869 120.400 0.169 0.000 2.328 217 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 217 D C 0.617 177.077 176.300 0.268 0.000 1.072 217 D CA 0.293 54.418 54.000 0.210 0.000 0.850 217 D CB -0.337 40.583 40.800 0.199 0.000 0.922 217 D HN 0.262 nan 8.370 nan 0.000 0.516 218 N N -0.022 118.771 118.700 0.154 0.000 2.187 218 N HA 0.176 4.915 4.740 -0.000 0.000 0.212 218 N C -0.122 175.319 175.510 -0.115 0.000 1.152 218 N CA -0.130 52.932 53.050 0.020 0.000 0.872 218 N CB 1.113 39.618 38.487 0.031 0.000 1.025 218 N HN -0.018 nan 8.380 nan 0.000 0.514 219 A N 0.314 123.010 122.820 -0.207 0.000 2.306 219 A HA 0.588 4.908 4.320 -0.000 0.000 0.314 219 A C -0.386 177.109 177.584 -0.149 0.000 1.164 219 A CA -0.433 51.377 52.037 -0.379 0.000 0.822 219 A CB 0.802 19.191 19.000 -1.018 0.000 1.130 219 A HN 0.018 nan 8.150 nan 0.000 0.496 220 V N 4.798 124.664 119.914 -0.080 0.000 2.275 220 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 220 V C -2.254 173.856 176.094 0.026 0.000 1.028 220 V CA -1.345 60.957 62.300 0.003 0.000 0.810 220 V CB 0.696 32.511 31.823 -0.014 0.000 1.043 220 V HN 0.810 nan 8.190 nan 0.000 0.453 221 P HA 0.058 nan 4.420 nan 0.000 0.261 221 P C -0.659 176.673 177.300 0.053 0.000 1.173 221 P CA 0.527 63.666 63.100 0.065 0.000 0.760 221 P CB 0.726 32.448 31.700 0.038 0.000 0.783 222 V N 2.827 122.793 119.914 0.087 0.000 2.686 222 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 222 V C -0.497 175.636 176.094 0.064 0.000 1.065 222 V CA -0.879 61.459 62.300 0.064 0.000 0.894 222 V CB 1.865 33.734 31.823 0.076 0.000 1.004 222 V HN 0.699 nan 8.190 nan 0.000 0.424 223 A N 4.672 127.524 122.820 0.052 0.000 2.445 223 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 223 A C 0.566 178.192 177.584 0.070 0.000 1.075 223 A CA 0.144 52.222 52.037 0.070 0.000 0.777 223 A CB 0.152 19.199 19.000 0.078 0.000 1.013 223 A HN 1.111 nan 8.150 nan 0.000 0.493 224 S N 0.653 116.394 115.700 0.067 0.000 2.549 224 S HA 0.278 4.748 4.470 -0.000 0.000 0.279 224 S C -0.596 173.929 174.600 -0.124 0.000 1.321 224 S CA 0.088 58.258 58.200 -0.050 0.000 1.054 224 S CB 0.238 63.447 63.200 0.015 0.000 0.899 224 S HN 0.659 nan 8.310 nan 0.000 0.497 225 W N 3.210 124.186 121.300 -0.539 0.000 2.689 225 W HA 0.642 5.302 4.660 -0.000 0.000 0.340 225 W C -0.875 175.103 176.519 -0.901 0.000 1.060 225 W CA -1.012 56.063 57.345 -0.451 0.000 1.218 225 W CB 0.702 30.042 29.460 -0.201 0.000 1.410 225 W HN 0.652 nan 8.180 nan 0.000 0.528 226 F N 1.081 120.302 119.950 -1.214 0.000 2.455 226 F HA 0.151 4.678 4.527 -0.000 0.000 0.278 226 F C 1.107 175.969 175.800 -1.564 0.000 0.887 226 F CA 0.279 57.478 58.000 -1.336 0.000 1.104 226 F CB 0.268 38.716 39.000 -0.920 0.000 0.949 226 F HN 0.254 nan 8.300 nan 0.000 0.750 227 D N -2.723 116.933 120.400 -1.241 0.000 2.601 227 D HA 0.082 4.722 4.640 -0.000 0.000 0.350 227 D C -0.094 176.112 176.300 -0.156 0.000 1.386 227 D CA -0.135 53.453 54.000 -0.687 0.000 0.929 227 D CB -1.024 39.613 40.800 -0.273 0.000 1.456 227 D HN -0.053 nan 8.370 nan 0.000 0.430 231 D N 2.226 122.747 120.400 0.202 0.000 2.424 231 D HA 0.191 4.831 4.640 -0.000 0.000 0.244 231 D C 0.904 177.263 176.300 0.099 0.000 1.134 231 D CA 1.298 55.397 54.000 0.166 0.000 0.881 231 D CB 1.393 42.331 40.800 0.231 0.000 1.191 231 D HN 0.420 nan 8.370 nan 0.000 0.445 232 T N -0.203 114.376 114.554 0.042 0.000 3.144 232 T HA 0.092 4.442 4.350 -0.000 0.000 0.290 232 T C 1.195 175.854 174.700 -0.068 0.000 0.966 232 T CA -0.508 61.563 62.100 -0.049 0.000 0.907 232 T CB 0.423 69.252 68.868 -0.065 0.000 1.152 232 T HN 0.356 nan 8.240 nan 0.000 0.532 233 E N 1.701 121.877 120.200 -0.041 0.000 2.086 233 E HA -0.137 4.212 4.350 -0.000 0.000 0.200 233 E C 1.884 178.435 176.600 -0.082 0.000 1.012 233 E CA 1.558 57.929 56.400 -0.049 0.000 0.812 233 E CB -0.311 29.366 29.700 -0.038 0.000 0.743 233 E HN 0.570 nan 8.360 nan 0.000 0.453 234 L N -0.410 120.715 121.223 -0.163 0.000 2.042 234 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 234 L C 2.637 179.504 176.870 -0.005 0.000 1.076 234 L CA 1.573 56.257 54.840 -0.260 0.000 0.749 234 L CB -0.627 41.177 42.059 -0.426 0.000 0.893 234 L HN 0.229 nan 8.230 nan 0.000 0.432 235 H N 0.234 119.206 119.070 -0.162 0.000 2.389 235 H HA -0.152 4.403 4.556 -0.000 0.000 0.299 235 H C 1.790 177.083 175.328 -0.058 0.000 1.081 235 H CA 1.719 57.666 56.048 -0.168 0.000 1.345 235 H CB 0.112 29.534 29.762 -0.567 0.000 1.393 235 H HN 0.238 nan 8.280 nan 0.000 0.520 236 D N -0.065 120.317 120.400 -0.029 0.000 2.264 236 D HA -0.088 4.551 4.640 -0.000 0.000 0.208 236 D C 1.964 178.262 176.300 -0.002 0.000 0.966 236 D CA 0.603 54.585 54.000 -0.029 0.000 0.864 236 D CB 0.043 40.837 40.800 -0.011 0.000 0.933 236 D HN 0.438 nan 8.370 nan 0.000 0.499 237 L N 0.125 121.390 121.223 0.070 0.000 2.418 237 L HA 0.057 4.397 4.340 -0.000 0.000 0.218 237 L C 2.285 179.361 176.870 0.344 0.000 1.125 237 L CA 0.044 54.989 54.840 0.176 0.000 0.835 237 L CB 0.010 42.227 42.059 0.264 0.000 0.953 237 L HN -0.009 nan 8.230 nan 0.000 0.454 238 L N 0.251 121.649 121.223 0.292 0.000 2.012 238 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 238 L C -0.173 176.808 176.870 0.185 0.000 1.073 238 L CA 1.607 56.613 54.840 0.277 0.000 0.748 238 L CB -1.690 40.411 42.059 0.069 0.000 0.891 238 L HN 0.216 nan 8.230 nan 0.000 0.431 239 P HA -0.221 nan 4.420 nan 0.000 0.216 239 P C 1.496 178.882 177.300 0.144 0.000 1.150 239 P CA 1.433 64.578 63.100 0.074 0.000 0.837 239 P CB -0.028 31.693 31.700 0.035 0.000 0.786 240 F N -1.282 118.649 119.950 -0.030 0.000 2.163 240 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 240 F C 1.982 177.740 175.800 -0.070 0.000 1.094 240 F CA 1.108 59.046 58.000 -0.103 0.000 1.290 240 F CB -0.892 37.972 39.000 -0.226 0.000 1.017 240 F HN -0.198 nan 8.300 nan 0.000 0.483 241 F N 0.471 120.485 119.950 0.106 0.000 2.186 241 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 241 F C 2.432 178.309 175.800 0.128 0.000 1.090 241 F CA 1.294 59.362 58.000 0.115 0.000 1.307 241 F CB -0.420 38.735 39.000 0.259 0.000 1.019 241 F HN -0.048 nan 8.300 nan 0.000 0.489 242 E N 0.554 120.878 120.200 0.206 0.000 2.058 242 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 242 E C 2.152 178.751 176.600 -0.002 0.000 0.997 242 E CA 1.734 58.164 56.400 0.051 0.000 0.801 242 E CB -0.290 29.423 29.700 0.021 0.000 0.746 242 E HN 0.475 nan 8.360 nan 0.000 0.450 243 Q N -0.100 119.679 119.800 -0.035 0.000 2.084 243 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 243 Q C 2.185 178.106 176.000 -0.131 0.000 0.978 243 Q CA 1.562 57.312 55.803 -0.089 0.000 0.844 243 Q CB -0.210 28.468 28.738 -0.101 0.000 0.898 243 Q HN 0.366 nan 8.270 nan 0.000 0.426 244 L N 0.988 122.089 121.223 -0.203 0.000 2.131 244 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 244 L C 2.606 179.505 176.870 0.048 0.000 1.092 244 L CA 1.267 56.017 54.840 -0.150 0.000 0.759 244 L CB -0.416 41.506 42.059 -0.228 0.000 0.903 244 L HN 0.375 nan 8.230 nan 0.000 0.435 245 S N -0.678 115.099 115.700 0.128 0.000 2.515 245 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 245 S C 1.816 176.395 174.600 -0.035 0.000 0.987 245 S CA 0.421 58.655 58.200 0.056 0.000 0.936 245 S CB -0.191 62.861 63.200 -0.247 0.000 0.766 245 S HN 0.437 nan 8.310 nan 0.000 0.528 246 R N 0.882 121.358 120.500 -0.039 0.000 2.397 246 R HA 0.273 4.612 4.340 -0.000 0.000 0.241 246 R C 0.398 176.677 176.300 -0.036 0.000 0.914 246 R CA 0.224 56.297 56.100 -0.046 0.000 1.071 246 R CB 0.682 30.953 30.300 -0.048 0.000 1.116 246 R HN 0.517 nan 8.270 nan 0.000 0.524 247 V N -1.387 118.505 119.914 -0.035 0.000 2.904 247 V HA 0.205 4.325 4.120 -0.000 0.000 0.305 247 V C 0.544 176.621 176.094 -0.027 0.000 1.067 247 V CA -0.515 61.765 62.300 -0.033 0.000 1.044 247 V CB 1.535 33.330 31.823 -0.046 0.000 1.050 247 V HN -0.094 nan 8.190 nan 0.000 0.475 248 D N 0.756 121.143 120.400 -0.021 0.000 2.162 248 D HA 0.073 4.713 4.640 -0.000 0.000 0.203 248 D C 0.227 176.513 176.300 -0.024 0.000 0.967 248 D CA 1.658 55.648 54.000 -0.017 0.000 0.840 248 D CB 0.173 40.968 40.800 -0.008 0.000 0.972 248 D HN 0.863 nan 8.370 nan 0.000 0.482 249 D N -0.421 119.964 120.400 -0.024 0.000 2.686 249 D HA 0.046 4.686 4.640 -0.000 0.000 0.249 249 D C 1.221 177.481 176.300 -0.067 0.000 1.260 249 D CA -0.545 53.431 54.000 -0.039 0.000 0.910 249 D CB 1.998 42.813 40.800 0.026 0.000 1.323 249 D HN -0.139 nan 8.370 nan 0.000 0.561 250 V N 2.844 122.657 119.914 -0.169 0.000 2.720 250 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 250 V C 1.574 177.610 176.094 -0.097 0.000 1.082 250 V CA 1.193 63.386 62.300 -0.178 0.000 1.101 250 V CB -1.379 30.289 31.823 -0.258 0.000 0.693 250 V HN 0.613 nan 8.190 nan 0.000 0.479 251 Y N 2.371 122.671 120.300 -0.001 0.000 2.293 251 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 251 Y C 3.093 179.000 175.900 0.012 0.000 1.137 251 Y CA 1.370 59.476 58.100 0.011 0.000 1.202 251 Y CB -0.231 38.239 38.460 0.017 0.000 0.990 251 Y HN 0.512 nan 8.280 nan 0.000 0.537 252 S N -0.660 115.132 115.700 0.153 0.000 2.400 252 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 252 S C 1.817 176.462 174.600 0.075 0.000 1.025 252 S CA 1.481 59.737 58.200 0.093 0.000 0.993 252 S CB -1.023 62.211 63.200 0.056 0.000 0.808 252 S HN 0.204 nan 8.310 nan 0.000 0.478 253 V N 1.459 121.410 119.914 0.062 0.000 2.426 253 V HA 0.187 4.307 4.120 -0.000 0.000 0.242 253 V C 2.120 178.280 176.094 0.110 0.000 1.036 253 V CA 1.121 63.460 62.300 0.066 0.000 1.044 253 V CB -0.594 31.231 31.823 0.005 0.000 0.688 253 V HN 0.460 nan 8.190 nan 0.000 0.462 254 L N 1.095 122.388 121.223 0.117 0.000 2.612 254 L HA 0.243 4.583 4.340 -0.000 0.000 0.230 254 L C 0.708 177.664 176.870 0.143 0.000 1.140 254 L CA -0.161 54.762 54.840 0.138 0.000 0.896 254 L CB -0.696 41.441 42.059 0.130 0.000 1.065 254 L HN 0.506 nan 8.230 nan 0.000 0.447 255 R N 1.314 121.896 120.500 0.137 0.000 1.391 255 R HA -0.224 4.116 4.340 -0.000 0.000 0.397 255 R C -0.498 175.843 176.300 0.068 0.000 1.327 255 R CA 0.794 56.954 56.100 0.099 0.000 1.288 255 R CB -1.272 29.064 30.300 0.060 0.000 3.628 255 R HN 0.513 nan 8.270 nan 0.000 0.479 256 Q N 0.000 119.800 119.800 0.000 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.692 55.803 -0.185 0.000 1.022 256 Q CB 0.000 28.575 28.738 -0.271 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481